data_7103 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 15N and 13C assignments of the H98S mutant of acireductone dioxygenase from Klebsiella ATCC 8724 ; _BMRB_accession_number 7103 _BMRB_flat_file_name bmr7103.str _Entry_type original _Submission_date 2006-05-06 _Accession_date 2006-05-08 _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 Ju Tingting . . 2 Pochapsky Susan Sondej . 3 Pochapsky Thomas C. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 964 "13C chemical shifts" 708 "15N chemical shifts" 190 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2006-11-14 original author . stop_ _Original_release_date 2006-11-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Model for the solution structure of Fe-ARD' _Citation_status published _Citation_type 'BMRB only' _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ju TIngting . . 2 Pochapsky Susan Sondej . 3 Pochapsky Thomas C. . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'H98S ARD' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'H98S ARD' $H98S stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state protein _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_H98S _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'H98S mutant of ARD' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 179 _Mol_residue_sequence ; SALTIFSVKDPQNSLWHSTN AEEIQQQLNAKGVRFERWQA DRDLGAAPTAETVIAAYQHA IDKLVAEKGYQSWDVISLRA DNPQKEALREKFLNEHTSGE DEVRFFVEGAGLFCLHIGDE VFQVLCEKNDLISVPAHTPH WFDMGSEPNFTAIRIFDNPE GWIAQFTGDDIASAYPRLA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 SER 2 2 ALA 3 3 LEU 4 4 THR 5 5 ILE 6 6 PHE 7 7 SER 8 8 VAL 9 9 LYS 10 10 ASP 11 11 PRO 12 12 GLN 13 13 ASN 14 14 SER 15 15 LEU 16 16 TRP 17 17 HIS 18 18 SER 19 19 THR 20 20 ASN 21 21 ALA 22 22 GLU 23 23 GLU 24 24 ILE 25 25 GLN 26 26 GLN 27 27 GLN 28 28 LEU 29 29 ASN 30 30 ALA 31 31 LYS 32 32 GLY 33 33 VAL 34 34 ARG 35 35 PHE 36 36 GLU 37 37 ARG 38 38 TRP 39 39 GLN 40 40 ALA 41 41 ASP 42 42 ARG 43 43 ASP 44 44 LEU 45 45 GLY 46 46 ALA 47 47 ALA 48 48 PRO 49 49 THR 50 50 ALA 51 51 GLU 52 52 THR 53 53 VAL 54 54 ILE 55 55 ALA 56 56 ALA 57 57 TYR 58 58 GLN 59 59 HIS 60 60 ALA 61 61 ILE 62 62 ASP 63 63 LYS 64 64 LEU 65 65 VAL 66 66 ALA 67 67 GLU 68 68 LYS 69 69 GLY 70 70 TYR 71 71 GLN 72 72 SER 73 73 TRP 74 74 ASP 75 75 VAL 76 76 ILE 77 77 SER 78 78 LEU 79 79 ARG 80 80 ALA 81 81 ASP 82 82 ASN 83 83 PRO 84 84 GLN 85 85 LYS 86 86 GLU 87 87 ALA 88 88 LEU 89 89 ARG 90 90 GLU 91 91 LYS 92 92 PHE 93 93 LEU 94 94 ASN 95 95 GLU 96 96 HIS 97 97 THR 98 98 SER 99 99 GLY 100 100 GLU 101 101 ASP 102 102 GLU 103 103 VAL 104 104 ARG 105 105 PHE 106 106 PHE 107 107 VAL 108 108 GLU 109 109 GLY 110 110 ALA 111 111 GLY 112 112 LEU 113 113 PHE 114 114 CYS 115 115 LEU 116 116 HIS 117 117 ILE 118 118 GLY 119 119 ASP 120 120 GLU 121 121 VAL 122 122 PHE 123 123 GLN 124 124 VAL 125 125 LEU 126 126 CYS 127 127 GLU 128 128 LYS 129 129 ASN 130 130 ASP 131 131 LEU 132 132 ILE 133 133 SER 134 134 VAL 135 135 PRO 136 136 ALA 137 137 HIS 138 138 THR 139 139 PRO 140 140 HIS 141 141 TRP 142 142 PHE 143 143 ASP 144 144 MET 145 145 GLY 146 146 SER 147 147 GLU 148 148 PRO 149 149 ASN 150 150 PHE 151 151 THR 152 152 ALA 153 153 ILE 154 154 ARG 155 155 ILE 156 156 PHE 157 157 ASP 158 158 ASN 159 159 PRO 160 160 GLU 161 161 GLY 162 162 TRP 163 163 ILE 164 164 ALA 165 165 GLN 166 166 PHE 167 167 THR 168 168 GLY 169 169 ASP 170 170 ASP 171 171 ILE 172 172 ALA 173 173 SER 174 174 ALA 175 175 TYR 176 176 PRO 177 177 ARG 178 178 LEU 179 179 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 4313 ARD_monomer 100.00 179 99.44 99.44 2.69e-128 PDB 1ZRR "Residual Dipolar Coupling Refinement Of Acireductone Dioxygenase From Klebsiella" 100.00 179 99.44 99.44 2.69e-128 PDB 2HJI "Structural Model For The Fe-Containing Isoform Of Acireductone Dioxygenase" 100.00 179 99.44 99.44 2.69e-128 EMBL CDL21583 "1,2-dihydroxy-3-keto-5-methylthiopentene dioxygenase [Klebsiella pneumoniae IS53]" 51.40 92 97.83 98.91 4.22e-60 GB AAD11793 "E-2/E-2' protein [Klebsiella oxytoca]" 100.00 179 99.44 99.44 2.69e-128 GB AEX04546 "acireductone dioxygenase [Klebsiella oxytoca KCTC 1686]" 100.00 180 97.77 98.32 2.63e-126 GB AFN31360 "1,2-dihydroxy-3-keto-5-methylthiopentene dioxygenase [Klebsiella oxytoca E718]" 100.00 180 97.21 98.32 6.04e-126 GB AHW90075 "acireductone dioxygenase [Klebsiella oxytoca HKOPL1]" 100.00 180 97.77 98.32 2.63e-126 GB AID89020 "acireductone dioxygenase [Klebsiella oxytoca KONIH1]" 100.00 180 97.77 98.32 2.63e-126 REF WP_004100130 "acireductone dioxygenase [Klebsiella oxytoca]" 100.00 180 97.77 98.88 1.52e-126 REF WP_004111302 "MULTISPECIES: acireductone dioxygenase [Klebsiella]" 100.00 180 97.21 98.32 1.01e-125 REF WP_004130392 "acireductone dioxygenase [Klebsiella oxytoca]" 100.00 180 98.88 99.44 1.26e-127 REF WP_004135399 "MULTISPECIES: acireductone dioxygenase [Klebsiella]" 100.00 180 99.44 99.44 2.49e-128 REF WP_004848741 "MULTISPECIES: acireductone dioxygenase [Klebsiella]" 100.00 180 98.32 98.88 3.84e-127 SP Q9ZFE7 "RecName: Full=Acireductone dioxygenase; AltName: Full=1,2-dihydroxy-3-keto-5-methylthiopentene dioxygenase; Short=DHK-MTPene di" 100.00 180 99.44 99.44 2.49e-128 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $H98S 'Klebsiella oxytoca' 571 Eubacteria . Klebsiella oxytoca 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 $H98S 'recombinant technology' 'E. coli' . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1 millimolar uniformly 13C, 15N labeled in pH 7.4 KPi buffer' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $H98S 1 mM '[U-13C; U-15N]' 'KPi buffer' 50 mM . H2O 90 % . D2O 10 % . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Unity Plus' _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H15N HSQC' _Sample_label $sample_1 save_ save_1H,15N-edited_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H,15N-edited NOESY' _Sample_label $sample_1 save_ save_1H,13C-edited_NOESY_(aliphatic)_3 _Saveframe_category NMR_applied_experiment _Experiment_name '1H,13C-edited NOESY (aliphatic)' _Sample_label $sample_1 save_ save_1H,13C_edited_NOESY_(aromatic)_4 _Saveframe_category NMR_applied_experiment _Experiment_name '1H,13C edited NOESY (aromatic)' _Sample_label $sample_1 save_ save_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_1 save_ save_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label $sample_1 save_ save_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_CBCA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label $sample_1 save_ save_1H13C_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '1H13C HSQC' _Sample_label $sample_1 save_ save_HCCH_TOCSY_(aliphatic)_10 _Saveframe_category NMR_applied_experiment _Experiment_name 'HCCH TOCSY (aliphatic)' _Sample_label $sample_1 save_ save_HCCH_TOCSY_(aromatic)_11 _Saveframe_category NMR_applied_experiment _Experiment_name 'HCCH TOCSY (aromatic)' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details 'pH 7.4 in 50 mM KPi buffer, 90/10 H2O/D2O' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.4 0.1 pH temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 0.0 . indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '1H15N HSQC' '1H,15N-edited NOESY' '1H,13C-edited NOESY (aliphatic)' '1H,13C edited NOESY (aromatic)' HNCA HN(CO)CA HNCACB CBCA(CO)NH '1H13C HSQC' 'HCCH TOCSY (aliphatic)' 'HCCH TOCSY (aromatic)' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'H98S ARD' _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 SER HA H 4.44 0.005 1 2 1 1 SER HB2 H 3.85 0.005 2 3 1 1 SER HB3 H 3.88 0.005 2 4 1 1 SER C C 168.6 0.2 1 5 1 1 SER CA C 58.4 0.2 1 6 1 1 SER CB C 63.8 0.2 1 7 2 2 ALA H H 8.23 0.005 1 8 2 2 ALA HA H 4.87 0.005 1 9 2 2 ALA HB H 1.37 0.005 1 10 2 2 ALA C C 174.5 0.2 1 11 2 2 ALA CA C 51.7 0.2 1 12 2 2 ALA CB C 23.3 0.2 1 13 2 2 ALA N N 120.2 0.2 1 14 3 3 LEU H H 8.41 0.005 1 15 3 3 LEU HA H 5.33 0.005 1 16 3 3 LEU HB2 H 1.29 0.005 2 17 3 3 LEU HB3 H 1.78 0.005 2 18 3 3 LEU HG H 1.45 0.005 1 19 3 3 LEU HD1 H 0.94 0.005 1 20 3 3 LEU HD2 H 0.8 0.005 1 21 3 3 LEU C C 173.4 0.2 1 22 3 3 LEU CA C 54.1 0.2 1 23 3 3 LEU CB C 47.2 0.2 1 24 3 3 LEU CG C 28.7 0.2 1 25 3 3 LEU CD1 C 24.7 0.2 2 26 3 3 LEU CD2 C 27.5 0.2 2 27 3 3 LEU N N 119.9 0.2 1 28 4 4 THR H H 8.72 0.005 1 29 4 4 THR HA H 5.39 0.005 1 30 4 4 THR HB H 4.00 0.005 1 31 4 4 THR HG2 H 1.1 0.005 1 32 4 4 THR C C 172.4 0.2 1 33 4 4 THR CA C 61.6 0.2 1 34 4 4 THR CB C 70.8 0.2 1 35 4 4 THR CG2 C 24.2 0.2 1 36 4 4 THR N N 123.3 0.2 1 37 5 5 ILE H H 8.75 0.005 1 38 5 5 ILE HA H 4.77 0.005 1 39 5 5 ILE HB H 1.37 0.005 1 40 5 5 ILE HG12 H 1.28 0.005 2 41 5 5 ILE HG13 H -0.15 0.005 2 42 5 5 ILE HG2 H 0.31 0.005 1 43 5 5 ILE HD1 H 0.09 0.005 1 44 5 5 ILE C C 174.4 0.2 1 45 5 5 ILE CA C 60.5 0.2 1 46 5 5 ILE CB C 40.5 0.2 1 47 5 5 ILE CG2 C 17.0 0.2 1 48 5 5 ILE CD1 C 14.2 0.2 1 49 5 5 ILE N N 126.7 0.2 1 50 6 6 PHE H H 8.89 0.005 1 51 6 6 PHE HA H 4.83 0.005 1 52 6 6 PHE HB2 H 3.10 0.005 2 53 6 6 PHE HB3 H 2.70 0.005 2 54 6 6 PHE HD1 H 6.97 0.005 1 55 6 6 PHE HD2 H 6.97 0.005 1 56 6 6 PHE HE1 H 7.17 0.005 1 57 6 6 PHE HE2 H 7.17 0.005 1 58 6 6 PHE C C 175.5 0.2 1 59 6 6 PHE CA C 56.4 0.2 1 60 6 6 PHE CB C 42.6 0.2 1 61 6 6 PHE CD1 C 131.7 0.2 1 62 6 6 PHE CD2 C 131.7 0.2 1 63 6 6 PHE CE1 C 129.8 0.2 1 64 6 6 PHE CE2 C 129.8 0.2 1 65 6 6 PHE N N 124.0 0.2 1 66 7 7 SER H H 9.65 0.005 1 67 7 7 SER HA H 4.84 0.005 1 68 7 7 SER HB2 H 4.20 0.005 2 69 7 7 SER HB3 H 3.87 0.005 2 70 7 7 SER C C 177.9 0.2 1 71 7 7 SER CA C 57.7 0.2 1 72 7 7 SER CB C 63.6 0.2 1 73 7 7 SER N N 116.0 0.2 1 74 8 8 VAL H H 8.45 0.005 1 75 8 8 VAL HA H 3.83 0.005 1 76 8 8 VAL HB H 1.96 0.005 1 77 8 8 VAL HG1 H 0.79 0.005 2 78 8 8 VAL HG2 H 0.83 0.005 2 79 8 8 VAL C C 176.5 0.2 1 80 8 8 VAL CA C 64.8 0.2 1 81 8 8 VAL CB C 31.8 0.2 1 82 8 8 VAL CG1 C 20.7 0.2 2 83 8 8 VAL CG2 C 20.1 0.2 2 84 8 8 VAL N N 125.4 0.2 1 85 9 9 LYS H H 7.94 0.005 1 86 9 9 LYS HA H 4.17 0.005 1 87 9 9 LYS HB2 H 1.93 0.005 2 88 9 9 LYS HB3 H 1.72 0.005 2 89 9 9 LYS HG2 H 1.44 0.005 2 90 9 9 LYS HD2 H 1.71 0.005 2 91 9 9 LYS HD3 H 1.64 0.005 2 92 9 9 LYS C C 176.6 0.2 1 93 9 9 LYS CA C 57.0 0.2 1 94 9 9 LYS CB C 32.7 0.2 1 95 9 9 LYS CG C 25.2 0.2 1 96 9 9 LYS CD C 28.8 0.2 1 97 9 9 LYS N N 116.9 0.2 1 98 10 10 ASP H H 7.36 0.005 1 99 10 10 ASP HA H 5.03 0.005 1 100 10 10 ASP HB2 H 2.98 0.005 2 101 10 10 ASP HB3 H 2.57 0.005 2 102 10 10 ASP CA C 52.0 0.2 1 103 10 10 ASP CB C 41.4 0.2 1 104 10 10 ASP N N 114.5 0.2 1 105 11 11 PRO HA H 4.32 0.005 1 106 11 11 PRO HB2 H 2.23 0.005 2 107 11 11 PRO HB3 H 1.95 0.005 2 108 11 11 PRO HG2 H 2.06 0.005 2 109 11 11 PRO HG3 H 1.82 0.005 2 110 11 11 PRO HD2 H 3.79 0.005 2 111 11 11 PRO HD3 H 3.46 0.005 2 112 11 11 PRO C C 176 0.2 1 113 11 11 PRO CA C 63.9 0.2 1 114 11 11 PRO CB C 32.1 0.2 1 115 11 11 PRO CD C 50.1 0.2 1 116 12 12 GLN H H 8.09 0.005 1 117 12 12 GLN HA H 4.25 0.005 1 118 12 12 GLN HB2 H 2.11 0.005 2 119 12 12 GLN HB3 H 2.01 0.005 2 120 12 12 GLN HG2 H 2.27 0.005 2 121 12 12 GLN C C 176.1 0.2 1 122 12 12 GLN CA C 56.9 0.2 1 123 12 12 GLN CB C 29.8 0.2 1 124 12 12 GLN CG C 34.4 0.2 1 125 12 12 GLN N N 115.1 0.2 1 126 13 13 ASN H H 7.24 0.005 1 127 13 13 ASN HA H 5.06 0.005 1 128 13 13 ASN HB2 H 2.74 0.005 2 129 13 13 ASN HB3 H 2.62 0.005 2 130 13 13 ASN HD21 H 8.58 0.005 2 131 13 13 ASN HD22 H 6.91 0.005 2 132 13 13 ASN C C 173.5 0.2 1 133 13 13 ASN CA C 52.4 0.2 1 134 13 13 ASN CB C 40.2 0.2 1 135 13 13 ASN N N 117.3 0.2 1 136 13 13 ASN ND2 N 117.6 0.2 1 137 14 14 SER H H 8.61 0.005 1 138 14 14 SER HA H 3.62 0.005 1 139 14 14 SER HB2 H 3.43 0.005 2 140 14 14 SER HB3 H 3.28 0.005 2 141 14 14 SER C C 174.4 0.2 1 142 14 14 SER CA C 58.5 0.2 1 143 14 14 SER CB C 63.5 0.2 1 144 14 14 SER N N 119.9 0.2 1 145 15 15 LEU H H 8.89 0.005 1 146 15 15 LEU HA H 4.39 0.005 1 147 15 15 LEU HB2 H 1.53 0.005 2 148 15 15 LEU HB3 H 1.46 0.005 2 149 15 15 LEU HG H 1.66 0.005 1 150 15 15 LEU HD1 H 0.86 0.005 2 151 15 15 LEU HD2 H 0.89 0.005 2 152 15 15 LEU C C 177.5 0.2 1 153 15 15 LEU CA C 55.5 0.2 1 154 15 15 LEU CB C 43.3 0.2 1 155 15 15 LEU CD1 C 26.1 0.2 2 156 15 15 LEU CD2 C 22.6 0.2 2 157 15 15 LEU N N 121.0 0.2 1 158 16 16 TRP H H 7.42 0.005 1 159 16 16 TRP HA H 4.33 0.005 1 160 16 16 TRP HB2 H 3.10 0.005 2 161 16 16 TRP HB3 H 2.67 0.005 2 162 16 16 TRP HD1 H 7.31 0.005 1 163 16 16 TRP HE1 H 10.07 0.005 1 164 16 16 TRP HE3 H 7.13 0.005 1 165 16 16 TRP HZ2 H 7.38 0.005 1 166 16 16 TRP HZ3 H 6.94 0.005 1 167 16 16 TRP HH2 H 6.58 0.005 1 168 16 16 TRP C C 173.9 0.2 1 169 16 16 TRP CA C 58.7 0.2 1 170 16 16 TRP CB C 32.8 0.2 1 171 16 16 TRP CD1 C 128.3 0.2 1 172 16 16 TRP CZ2 C 114.3 0.2 1 173 16 16 TRP CZ3 C 120.1 0.2 1 174 16 16 TRP CH2 C 123.8 0.2 1 175 16 16 TRP N N 119.9 0.2 1 176 16 16 TRP NE1 N 130.0 0.2 1 177 17 17 HIS H H 7.70 0.005 1 178 17 17 HIS HA H 5.60 0.005 1 179 17 17 HIS HB2 H 2.95 0.005 2 180 17 17 HIS HB3 H 2.57 0.005 2 181 17 17 HIS HD2 H 6.77 0.005 1 182 17 17 HIS HE1 H 7.46 0.005 1 183 17 17 HIS C C 173.2 0.2 1 184 17 17 HIS CA C 56.1 0.2 1 185 17 17 HIS CB C 33.3 0.2 1 186 17 17 HIS CD2 C 122.2 0.2 1 187 17 17 HIS CE1 C 137.4 0.2 1 188 17 17 HIS N N 126.4 0.2 1 189 18 18 SER H H 7.68 0.005 1 190 18 18 SER HA H 3.95 0.005 1 191 18 18 SER HB2 H 3.00 0.005 1 192 18 18 SER HB3 H 3.00 0.005 1 193 18 18 SER C C 173.6 0.2 1 194 18 18 SER CA C 57.3 0.2 1 195 18 18 SER CB C 67.0 0.2 1 196 18 18 SER N N 117.3 0.2 1 197 19 19 THR H H 8.26 0.005 1 198 19 19 THR HA H 4.74 0.005 1 199 19 19 THR HB H 4.73 0.005 1 200 19 19 THR HG2 H 1.17 0.005 1 201 19 19 THR C C 173.8 0.2 1 202 19 19 THR CA C 61.0 0.2 1 203 19 19 THR CB C 69.0 0.2 1 204 19 19 THR CG2 C 21.5 0.2 1 205 19 19 THR N N 113.2 0.2 1 206 20 20 ASN H H 8.90 0.005 1 207 20 20 ASN HA H 4.72 0.005 1 208 20 20 ASN HB2 H 2.84 0.005 2 209 20 20 ASN HB3 H 2.73 0.005 2 210 20 20 ASN HD21 H 7.20 0.005 2 211 20 20 ASN HD22 H 7.73 0.005 2 212 20 20 ASN C C 175.5 0.2 1 213 20 20 ASN CA C 53.2 0.2 1 214 20 20 ASN CB C 39.3 0.2 1 215 20 20 ASN N N 124.3 0.2 1 216 20 20 ASN ND2 N 113.5 0.2 1 217 21 21 ALA H H 9.24 0.005 1 218 21 21 ALA HA H 3.85 0.005 1 219 21 21 ALA HB H 1.56 0.005 1 220 21 21 ALA C C 178.6 0.2 1 221 21 21 ALA CA C 56.3 0.2 1 222 21 21 ALA CB C 18.2 0.2 1 223 21 21 ALA N N 130.0 0.2 1 224 22 22 GLU H H 8.27 0.005 1 225 22 22 GLU HA H 4.16 0.005 1 226 22 22 GLU HB2 H 2.34 0.005 2 227 22 22 GLU HB3 H 2.2 0.005 2 228 22 22 GLU HG2 H 2.08 0.005 2 229 22 22 GLU C C 175.0 0.2 1 230 22 22 GLU CA C 60.1 0.2 1 231 22 22 GLU CB C 29.2 0.2 1 232 22 22 GLU N N 117.7 0.2 1 233 23 23 GLU H H 7.66 0.005 1 234 23 23 GLU HA H 4.17 0.005 1 235 23 23 GLU HB2 H 2.43 0.005 1 236 23 23 GLU HB3 H 2.4 0.005 1 237 23 23 GLU C C 179.5 0.2 1 238 23 23 GLU CA C 59.4 0.2 1 239 23 23 GLU CB C 30.0 0.2 1 240 23 23 GLU N N 120.2 0.2 1 241 24 24 ILE H H 8.47 0.005 1 242 24 24 ILE HA H 3.30 0.005 1 243 24 24 ILE HB H 1.54 0.005 1 244 24 24 ILE HG12 H 0.78 0.005 2 245 24 24 ILE HG13 H 1.69 0.005 2 246 24 24 ILE HG2 H -0.05 0.005 1 247 24 24 ILE HD1 H 0.26 0.005 1 248 24 24 ILE C C 177.2 0.2 1 249 24 24 ILE CA C 66.1 0.2 1 250 24 24 ILE CB C 38.5 0.2 1 251 24 24 ILE CG1 C 27.5 0.2 1 252 24 24 ILE CG2 C 15.7 0.2 1 253 24 24 ILE CD1 C 13.0 0.2 1 254 24 24 ILE N N 120.2 0.2 1 255 25 25 GLN H H 8.29 0.005 1 256 25 25 GLN HA H 3.85 0.005 1 257 25 25 GLN HB2 H 2.37 0.005 1 258 25 25 GLN HB3 H 2.37 0.005 1 259 25 25 GLN HG2 H 2.52 0.005 2 260 25 25 GLN HG3 H 3.00 0.005 2 261 25 25 GLN HE21 H 7.96 0.005 2 262 25 25 GLN HE22 H 7.04 0.005 2 263 25 25 GLN C C 178.1 0.2 1 264 25 25 GLN CA C 60.3 0.2 1 265 25 25 GLN CB C 29.2 0.2 1 266 25 25 GLN CG C 33.7 0.2 1 267 25 25 GLN N N 117.7 0.2 1 268 25 25 GLN NE2 N 111.4 0.2 1 269 26 26 GLN H H 7.94 0.005 1 270 26 26 GLN HA H 4.04 0.005 1 271 26 26 GLN HB2 H 2.23 0.005 2 272 26 26 GLN HB3 H 2.14 0.005 2 273 26 26 GLN HG2 H 2.60 0.005 2 274 26 26 GLN HG3 H 2.40 0.005 2 275 26 26 GLN HE21 H 7.46 0.005 2 276 26 26 GLN HE22 H 6.80 0.005 2 277 26 26 GLN C C 179.3 0.2 1 278 26 26 GLN CA C 59.5 0.2 1 279 26 26 GLN CB C 28.5 0.2 1 280 26 26 GLN CG C 33.9 0.2 1 281 26 26 GLN N N 118.4 0.2 1 282 26 26 GLN NE2 N 111.4 0.2 1 283 27 27 GLN H H 7.84 0.005 1 284 27 27 GLN HA H 3.76 0.005 1 285 27 27 GLN HB2 H 1.60 0.005 2 286 27 27 GLN HB3 H 1.54 0.005 2 287 27 27 GLN HG2 H 1.71 0.005 2 288 27 27 GLN HG3 H 0.81 0.005 2 289 27 27 GLN HE21 H 6.20 0.005 2 290 27 27 GLN HE22 H 5.93 0.005 2 291 27 27 GLN C C 179.1 0.2 1 292 27 27 GLN CA C 58.1 0.2 1 293 27 27 GLN CB C 28.2 0.2 1 294 27 27 GLN CG C 32.2 0.2 1 295 27 27 GLN N N 118.2 0.2 1 296 27 27 GLN NE2 N 110.2 0.2 1 297 28 28 LEU H H 8.1 0.005 1 298 28 28 LEU HA H 3.85 0.005 1 299 28 28 LEU HB2 H 1.66 0.005 2 300 28 28 LEU HB3 H 1.36 0.005 2 301 28 28 LEU HG H 0.63 0.005 1 302 28 28 LEU HD1 H 0.79 0.005 1 303 28 28 LEU HD2 H 0.57 0.005 1 304 28 28 LEU C C 180.0 0.2 1 305 28 28 LEU CA C 57.8 0.2 1 306 28 28 LEU CB C 39.3 0.2 1 307 28 28 LEU CG C 21.8 0.2 1 308 28 28 LEU CD1 C 27.5 0.2 1 309 28 28 LEU CD2 C 27.0 0.2 1 310 28 28 LEU N N 117.6 0.2 1 311 29 29 ASN H H 9.15 0.005 1 312 29 29 ASN HA H 4.37 0.005 1 313 29 29 ASN HB2 H 2.94 0.005 2 314 29 29 ASN HB3 H 2.75 0.005 2 315 29 29 ASN HD21 H 7.93 0.005 2 316 29 29 ASN HD22 H 7.73 0.005 2 317 29 29 ASN C C 179.0 0.2 1 318 29 29 ASN CA C 56.5 0.2 1 319 29 29 ASN CB C 38.7 0.2 1 320 29 29 ASN N N 120.0 0.2 1 321 29 29 ASN ND2 N 112.1 0.2 1 322 30 30 ALA H H 7.49 0.005 1 323 30 30 ALA HA H 4.17 0.005 1 324 30 30 ALA HB H 1.46 0.005 1 325 30 30 ALA C C 178.2 0.2 1 326 30 30 ALA CA C 54.7 0.2 1 327 30 30 ALA CB C 18.0 0.2 1 328 30 30 ALA N N 121.4 0.2 1 329 31 31 LYS H H 7.17 0.005 1 330 31 31 LYS HA H 4.43 0.005 1 331 31 31 LYS HB2 H 1.95 0.005 2 332 31 31 LYS HB3 H 1.48 0.005 2 333 31 31 LYS HG2 H 1.95 0.005 2 334 31 31 LYS HG3 H 1.48 0.005 2 335 31 31 LYS HD2 H 1.58 0.005 2 336 31 31 LYS HD3 H 1.41 0.005 2 337 31 31 LYS HE2 H 2.94 0.005 1 338 31 31 LYS HE3 H 2.94 0.005 1 339 31 31 LYS C C 175.9 0.2 1 340 31 31 LYS CA C 53.0 0.2 1 341 31 31 LYS CB C 31.8 0.2 1 342 31 31 LYS CG C 23.7 0.2 1 343 31 31 LYS CD C 27.3 0.2 1 344 31 31 LYS CE C 42.5 0.2 1 345 31 31 LYS N N 114.6 0.2 1 346 32 32 GLY H H 7.73 0.005 1 347 32 32 GLY HA2 H 4.04 0.005 2 348 32 32 GLY HA3 H 3.70 0.005 2 349 32 32 GLY C C 173.6 0.2 1 350 32 32 GLY CA C 45.5 0.2 1 351 32 32 GLY N N 106.4 0.2 1 352 33 33 VAL H H 7.83 0.005 1 353 33 33 VAL HA H 3.66 0.005 1 354 33 33 VAL HB H 1.71 0.005 1 355 33 33 VAL HG1 H 1.07 0.005 1 356 33 33 VAL HG2 H 0.52 0.005 1 357 33 33 VAL C C 174.0 0.2 1 358 33 33 VAL CA C 61.8 0.2 1 359 33 33 VAL CB C 32.9 0.2 1 360 33 33 VAL CG1 C 21.4 0.2 1 361 33 33 VAL CG2 C 20.9 0.2 1 362 33 33 VAL N N 122.7 0.2 1 363 34 34 ARG H H 8.50 0.005 1 364 34 34 ARG HA H 4.06 0.005 1 365 34 34 ARG HB2 H 1.70 0.005 2 366 34 34 ARG HB3 H 1.56 0.005 2 367 34 34 ARG HG2 H 1.24 0.005 2 368 34 34 ARG HD2 H 2.98 0.005 2 369 34 34 ARG C C 173.8 0.2 1 370 34 34 ARG CA C 55.9 0.2 1 371 34 34 ARG CB C 32.7 0.2 1 372 34 34 ARG N N 130.2 0.2 1 373 35 35 PHE H H 8.24 0.005 1 374 35 35 PHE HA H 5.62 0.005 1 375 35 35 PHE HB2 H 2.96 0.005 2 376 35 35 PHE HB3 H 2.76 0.005 2 377 35 35 PHE HD1 H 6.92 0.005 1 378 35 35 PHE HD2 H 6.92 0.005 1 379 35 35 PHE HE1 H 7.07 0.005 1 380 35 35 PHE HE2 H 7.07 0.005 1 381 35 35 PHE C C 173.8 0.2 1 382 35 35 PHE CA C 58.0 0.2 1 383 35 35 PHE CB C 43.2 0.2 1 384 35 35 PHE CD1 C 131.5 0.2 1 385 35 35 PHE CD2 C 131.5 0.2 1 386 35 35 PHE CE1 C 130.4 0.2 1 387 35 35 PHE CE2 C 130.4 0.2 1 388 35 35 PHE N N 125.1 0.2 1 389 36 36 GLU H H 8.69 0.005 1 390 36 36 GLU HA H 4.44 0.005 1 391 36 36 GLU HB2 H 2.24 0.005 2 392 36 36 GLU HB3 H 1.80 0.005 2 393 36 36 GLU HG2 H 2.13 0.005 2 394 36 36 GLU HG3 H 1.90 0.005 2 395 36 36 GLU C C 172.2 0.2 1 396 36 36 GLU CA C 54.4 0.2 1 397 36 36 GLU CB C 34.2 0.2 1 398 36 36 GLU N N 125.1 0.2 1 399 37 37 ARG H H 8.42 0.005 1 400 37 37 ARG HA H 5.21 0.005 1 401 37 37 ARG HB2 H 1.74 0.005 2 402 37 37 ARG HB3 H 1.60 0.005 2 403 37 37 ARG HG2 H 1.84 0.005 2 404 37 37 ARG HG3 H 1.38 0.005 2 405 37 37 ARG HD2 H 2.82 0.005 2 406 37 37 ARG HD3 H 3.09 0.005 2 407 37 37 ARG C C 176.6 0.2 1 408 37 37 ARG CA C 55.8 0.2 1 409 37 37 ARG CB C 32.3 0.2 1 410 37 37 ARG CD C 42.5 0.2 1 411 37 37 ARG N N 119.0 0.2 1 412 38 38 TRP H H 9.53 0.005 1 413 38 38 TRP HA H 4.85 0.005 1 414 38 38 TRP HB2 H 2.78 0.005 2 415 38 38 TRP HB3 H 2.65 0.005 2 416 38 38 TRP HD1 H 6.94 0.005 1 417 38 38 TRP HE1 H 9.98 0.005 1 418 38 38 TRP HE3 H 6.45 0.005 1 419 38 38 TRP HZ2 H 7.16 0.005 1 420 38 38 TRP HZ3 H 6.73 0.005 1 421 38 38 TRP HH2 H 6.72 0.005 1 422 38 38 TRP C C 175.0 0.2 1 423 38 38 TRP CA C 54.6 0.2 1 424 38 38 TRP CB C 32.2 0.2 1 425 38 38 TRP CD1 C 123.8 0.2 1 426 38 38 TRP CE3 C 120.7 0.2 1 427 38 38 TRP CZ2 C 114.3 0.2 1 428 38 38 TRP CZ3 C 120.8 0.2 1 429 38 38 TRP CH2 C 124.1 0.2 1 430 38 38 TRP N N 127.6 0.2 1 431 38 38 TRP NE1 N 128.3 0.2 1 432 39 39 GLN H H 8.35 0.005 1 433 39 39 GLN HA H 4.15 0.005 1 434 39 39 GLN HB2 H 2.04 0.005 2 435 39 39 GLN HB3 H 1.93 0.005 2 436 39 39 GLN HG2 H 2.34 0.005 2 437 39 39 GLN HG3 H 2.28 0.005 2 438 39 39 GLN HE21 H 7.62 0.005 2 439 39 39 GLN HE22 H 6.81 0.005 2 440 39 39 GLN C C 175.0 0.2 1 441 39 39 GLN CA C 54.6 0.2 1 442 39 39 GLN CB C 28.7 0.2 1 443 39 39 GLN CG C 33.8 0.2 1 444 39 39 GLN N N 118.0 0.2 1 445 39 39 GLN NE2 N 112.6 0.2 1 446 40 40 ALA H H 8.71 0.005 1 447 40 40 ALA HA H 5.13 0.005 1 448 40 40 ALA HB H 1.36 0.005 1 449 40 40 ALA C C 176.9 0.2 1 450 40 40 ALA CA C 51.6 0.2 1 451 40 40 ALA CB C 16.8 0.2 1 452 40 40 ALA N N 132.5 0.2 1 453 41 41 ASP H H 8.03 0.005 1 454 41 41 ASP HA H 4.70 0.005 1 455 41 41 ASP HB2 H 3.05 0.005 2 456 41 41 ASP HB3 H 2.47 0.005 2 457 41 41 ASP C C 177.0 0.2 1 458 41 41 ASP CA C 53.4 0.2 1 459 41 41 ASP CB C 41.0 0.2 1 460 41 41 ASP N N 118.6 0.2 1 461 42 42 ARG H H 8.08 0.005 1 462 42 42 ARG HA H 4.41 0.005 1 463 42 42 ARG HB2 H 1.52 0.005 2 464 42 42 ARG HB3 H 1.38 0.005 2 465 42 42 ARG HG2 H 1.21 0.005 2 466 42 42 ARG HG3 H 1.16 0.005 2 467 42 42 ARG HD2 H 3.00 0.005 2 468 42 42 ARG HD3 H 2.93 0.005 2 469 42 42 ARG C C 175.6 0.2 1 470 42 42 ARG CA C 53.8 0.2 1 471 42 42 ARG CB C 30.5 0.2 1 472 42 42 ARG CG C 25.9 0.2 1 473 42 42 ARG CD C 42.8 0.2 1 474 42 42 ARG N N 118.8 0.2 1 475 43 43 ASP H H 8.58 0.005 1 476 43 43 ASP HA H 4.67 0.005 1 477 43 43 ASP HB2 H 2.72 0.005 2 478 43 43 ASP HB3 H 2.53 0.005 2 479 43 43 ASP C C 176.6 0.2 1 480 43 43 ASP CA C 53.8 0.2 1 481 43 43 ASP CB C 41.0 0.2 1 482 43 43 ASP N N 122.6 0.2 1 483 44 44 LEU H H 8.80 0.005 1 484 44 44 LEU HA H 4.18 0.005 1 485 44 44 LEU HB2 H 1.82 0.005 2 486 44 44 LEU HB3 H 1.39 0.005 2 487 44 44 LEU HG H 1.83 0.005 1 488 44 44 LEU HD1 H 0.75 0.005 1 489 44 44 LEU HD2 H 0.92 0.005 1 490 44 44 LEU C C 177.6 0.2 1 491 44 44 LEU CA C 54.9 0.2 1 492 44 44 LEU CB C 42.4 0.2 1 493 44 44 LEU CG C 26.5 0.2 1 494 44 44 LEU CD1 C 23.7 0.2 1 495 44 44 LEU CD2 C 26.4 0.2 1 496 44 44 LEU N N 125.5 0.2 1 497 45 45 GLY H H 8.07 0.005 1 498 45 45 GLY HA2 H 3.74 0.005 1 499 45 45 GLY HA3 H 3.99 0.005 1 500 45 45 GLY C C 173.9 0.2 1 501 45 45 GLY CA C 44.5 0.2 1 502 45 45 GLY N N 106.1 0.2 1 503 46 46 ALA H H 8.19 0.005 1 504 46 46 ALA HA H 4.14 0.005 1 505 46 46 ALA HB H 1.30 0.005 1 506 46 46 ALA C C 178.1 0.2 1 507 46 46 ALA CA C 53.3 0.2 1 508 46 46 ALA CB C 19.4 0.2 1 509 46 46 ALA N N 120.9 0.2 1 510 47 47 ALA H H 8.64 0.005 1 511 47 47 ALA HA H 4.38 0.005 1 512 47 47 ALA HB H 1.15 0.005 1 513 47 47 ALA CA C 51.2 0.2 1 514 47 47 ALA CB C 18.4 0.2 1 515 47 47 ALA N N 121.9 0.2 1 516 48 48 PRO HA H 4.54 0.005 1 517 48 48 PRO HB2 H 2.27 0.005 2 518 48 48 PRO HB3 H 1.77 0.005 2 519 48 48 PRO HG2 H 1.18 0.005 2 520 48 48 PRO HD2 H 3.4 0.005 2 521 48 48 PRO HD3 H 3.31 0.005 2 522 48 48 PRO C C 177.9 0.2 1 523 48 48 PRO CA C 62.8 0.2 1 524 48 48 PRO CB C 31.7 0.2 1 525 48 48 PRO CD C 50.0 0.2 1 526 49 49 THR H H 8.17 0.005 1 527 49 49 THR HA H 4.46 0.005 1 528 49 49 THR HB H 4.70 0.005 1 529 49 49 THR HG2 H 1.34 0.005 1 530 49 49 THR C C 175.3 0.2 1 531 49 49 THR CA C 59.9 0.2 1 532 49 49 THR CB C 71.4 0.2 1 533 49 49 THR CG2 C 22.1 0.2 1 534 49 49 THR N N 111.9 0.2 1 535 50 50 ALA H H 8.94 0.005 1 536 50 50 ALA HA H 3.87 0.005 1 537 50 50 ALA HB H 1.51 0.005 1 538 50 50 ALA C C 179.1 0.2 1 539 50 50 ALA CA C 56.3 0.2 1 540 50 50 ALA CB C 18.1 0.2 1 541 50 50 ALA N N 123.6 0.2 1 542 51 51 GLU H H 8.94 0.005 1 543 51 51 GLU HA H 3.96 0.005 1 544 51 51 GLU HB2 H 2.08 0.005 2 545 51 51 GLU HB3 H 1.96 0.005 2 546 51 51 GLU HG2 H 2.44 0.005 2 547 51 51 GLU HG3 H 2.34 0.005 2 548 51 51 GLU C C 179.6 0.2 1 549 51 51 GLU CA C 60.4 0.2 1 550 51 51 GLU CB C 29.1 0.2 1 551 51 51 GLU CG C 37.2 0.2 1 552 51 51 GLU N N 114.4 0.2 1 553 52 52 THR H H 7.76 0.005 1 554 52 52 THR HA H 4.00 0.005 1 555 52 52 THR HB H 4.40 0.005 1 556 52 52 THR HG2 H 1.26 0.005 1 557 52 52 THR C C 176.7 0.2 1 558 52 52 THR CA C 65.9 0.2 1 559 52 52 THR CB C 68.3 0.2 1 560 52 52 THR CG2 C 22.1 0.2 1 561 52 52 THR N N 117.3 0.2 1 562 53 53 VAL H H 7.98 0.005 1 563 53 53 VAL HA H 3.57 0.005 1 564 53 53 VAL HB H 2.25 0.005 1 565 53 53 VAL HG1 H 1.00 0.005 1 566 53 53 VAL HG2 H 0.81 0.005 1 567 53 53 VAL C C 177.0 0.2 1 568 53 53 VAL CA C 66.9 0.2 1 569 53 53 VAL CB C 31.6 0.2 1 570 53 53 VAL CG1 C 22.8 0.2 1 571 53 53 VAL CG2 C 22.4 0.2 1 572 53 53 VAL N N 123.4 0.2 1 573 54 54 ILE H H 8.13 0.005 1 574 54 54 ILE HA H 3.34 0.005 1 575 54 54 ILE HB H 1.83 0.005 1 576 54 54 ILE HG12 H 1.15 0.005 2 577 54 54 ILE HG13 H 1.64 0.005 2 578 54 54 ILE HG2 H 0.91 0.005 1 579 54 54 ILE HD1 H 0.86 0.005 1 580 54 54 ILE C C 176.9 0.2 1 581 54 54 ILE CA C 64.4 0.2 1 582 54 54 ILE CB C 37.2 0.2 1 583 54 54 ILE CG1 C 29.0 0.2 1 584 54 54 ILE CG2 C 17.6 0.2 1 585 54 54 ILE CD1 C 12.6 0.2 1 586 54 54 ILE N N 118.1 0.2 1 587 55 55 ALA H H 7.71 0.005 1 588 55 55 ALA HA H 4.20 0.005 1 589 55 55 ALA HB H 1.46 0.005 1 590 55 55 ALA C C 181.3 0.2 1 591 55 55 ALA CA C 55.1 0.2 1 592 55 55 ALA CB C 18.1 0.2 9 593 55 55 ALA N N 117.7 0.2 1 594 56 56 ALA H H 7.90 0.005 1 595 56 56 ALA HA H 4.01 0.005 1 596 56 56 ALA HB H 1.20 0.005 1 597 56 56 ALA C C 178.5 0.2 1 598 56 56 ALA CA C 54.5 0.2 1 599 56 56 ALA CB C 19.3 0.2 1 600 56 56 ALA N N 119.4 0.2 1 601 57 57 TYR H H 7.47 0.005 1 602 57 57 TYR HA H 4.74 0.005 1 603 57 57 TYR HB2 H 3.32 0.005 2 604 57 57 TYR HB3 H 2.47 0.005 2 605 57 57 TYR HD1 H 7.19 0.005 1 606 57 57 TYR HD2 H 7.19 0.005 1 607 57 57 TYR HE1 H 6.97 0.005 1 608 57 57 TYR HE2 H 6.97 0.005 1 609 57 57 TYR HH H 7.00 0.005 9 610 57 57 TYR C C 176.0 0.2 1 611 57 57 TYR CA C 59.2 0.2 1 612 57 57 TYR CB C 37.9 0.2 1 613 57 57 TYR CD1 C 132.9 0.2 1 614 57 57 TYR CD2 C 132.9 0.2 1 615 57 57 TYR CE1 C 118.0 0.2 1 616 57 57 TYR CE2 C 118.0 0.2 1 617 57 57 TYR N N 110.9 0.2 1 618 58 58 GLN H H 7.54 0.005 1 619 58 58 GLN HA H 3.56 0.005 1 620 58 58 GLN HB2 H 2.51 0.005 2 621 58 58 GLN HB3 H 1.97 0.005 2 622 58 58 GLN HG2 H 2.35 0.005 2 623 58 58 GLN HG3 H 2.27 0.005 2 624 58 58 GLN HE21 H 7.76 0.005 2 625 58 58 GLN HE22 H 5.26 0.005 2 626 58 58 GLN C C 176.2 0.2 1 627 58 58 GLN CA C 59.0 0.2 1 628 58 58 GLN CB C 29.2 0.2 1 629 58 58 GLN CG C 33.2 0.2 1 630 58 58 GLN N N 124.6 0.2 1 631 58 58 GLN NE2 N 112.7 0.2 1 632 59 59 HIS H H 8.53 0.005 1 633 59 59 HIS HA H 4.37 0.005 1 634 59 59 HIS HB2 H 3.5 0.005 2 635 59 59 HIS HD1 H 7.00 0.005 9 636 59 59 HIS HD2 H 6.97 0.005 1 637 59 59 HIS HE1 H 7.86 0.005 1 638 59 59 HIS HE2 H 7.22 0.005 9 639 59 59 HIS C C 177.3 0.2 1 640 59 59 HIS CA C 59.0 0.2 1 641 59 59 HIS CB C 29.1 0.2 1 642 59 59 HIS CD2 C 119.4 0.2 1 643 59 59 HIS CE1 C 138.9 0.2 1 644 59 59 HIS N N 114.4 0.2 1 645 59 59 HIS ND1 N 119.4 0.2 1 646 60 60 ALA H H 6.57 0.005 1 647 60 60 ALA HA H 4.04 0.005 1 648 60 60 ALA HB H 1.31 0.005 1 649 60 60 ALA C C 178.7 0.2 1 650 60 60 ALA CA C 54.4 0.2 1 651 60 60 ALA CB C 18.1 0.2 1 652 60 60 ALA N N 125.5 0.2 1 653 61 61 ILE H H 7.59 0.005 1 654 61 61 ILE HA H 3.10 0.005 1 655 61 61 ILE HB H 1.34 0.005 1 656 61 61 ILE HG12 H 0.37 0.005 2 657 61 61 ILE HG13 H 1.37 0.005 2 658 61 61 ILE HG2 H -0.45 0.005 1 659 61 61 ILE HD1 H 0.29 0.005 1 660 61 61 ILE C C 177.5 0.2 1 661 61 61 ILE CA C 65.8 0.2 1 662 61 61 ILE CB C 37.9 0.2 1 663 61 61 ILE CG1 C 28.7 0.2 1 664 61 61 ILE CG2 C 15.9 0.2 1 665 61 61 ILE CD1 C 13.6 0.2 1 666 61 61 ILE N N 118.8 0.2 1 667 62 62 ASP H H 8.76 0.005 1 668 62 62 ASP HA H 4.10 0.005 1 669 62 62 ASP HB2 H 2.64 0.005 2 670 62 62 ASP HB3 H 2.50 0.005 2 671 62 62 ASP C C 179.4 0.2 1 672 62 62 ASP CA C 57.3 0.2 1 673 62 62 ASP CB C 39.8 0.2 1 674 62 62 ASP N N 117.6 0.2 1 675 63 63 LYS H H 7.29 0.005 1 676 63 63 LYS HA H 4.07 0.005 1 677 63 63 LYS HB2 H 1.96 0.005 2 678 63 63 LYS HB3 H 1.89 0.005 2 679 63 63 LYS HG2 H 1.51 0.005 2 680 63 63 LYS HG3 H 1.31 0.005 2 681 63 63 LYS HD2 H 1.40 0.005 2 682 63 63 LYS HD3 H 1.22 0.005 2 683 63 63 LYS HE2 H 3.03 0.005 2 684 63 63 LYS HE3 H 2.68 0.005 2 685 63 63 LYS C C 178.9 0.2 1 686 63 63 LYS CA C 59.7 0.2 1 687 63 63 LYS CB C 32.6 0.2 1 688 63 63 LYS CG C 25.0 0.2 1 689 63 63 LYS CE C 42.0 0.2 1 690 63 63 LYS N N 120.9 0.2 1 691 64 64 LEU H H 7.68 0.005 1 692 64 64 LEU HA H 4.20 0.005 1 693 64 64 LEU HB2 H 1.37 0.005 1 694 64 64 LEU HB3 H 1.95 0.005 1 695 64 64 LEU HG H 1.68 0.005 1 696 64 64 LEU HD1 H 0.36 0.005 1 697 64 64 LEU HD2 H 0.57 0.005 1 698 64 64 LEU C C 172.8 0.2 1 699 64 64 LEU CA C 58.1 0.2 1 700 64 64 LEU CB C 42.2 0.2 1 701 64 64 LEU CG C 27.3 0.2 1 702 64 64 LEU CD1 C 25.2 0.2 1 703 64 64 LEU CD2 C 23.6 0.2 1 704 64 64 LEU N N 121.7 0.2 1 705 65 65 VAL H H 8.91 0.005 1 706 65 65 VAL HA H 3.58 0.005 1 707 65 65 VAL HB H 2.18 0.005 1 708 65 65 VAL HG1 H 1.05 0.005 2 709 65 65 VAL HG2 H 0.99 0.005 2 710 65 65 VAL C C 179.0 0.2 1 711 65 65 VAL CA C 60.8 0.2 1 712 65 65 VAL CG1 C 22.2 0.2 2 713 65 65 VAL CG2 C 23.8 0.2 2 714 65 65 VAL N N 121.7 0.2 1 715 66 66 ALA H H 7.93 0.005 1 716 66 66 ALA HA H 4.14 0.005 1 717 66 66 ALA HB H 1.51 0.005 1 718 66 66 ALA CA C 52.9 0.2 1 719 66 66 ALA CB C 17.9 0.2 1 720 66 66 ALA N N 121.9 0.2 1 721 67 67 GLU H H 8.20 0.005 9 722 67 67 GLU HA H 4.13 0.005 1 723 67 67 GLU HG2 H 2.58 0.005 9 724 67 67 GLU HG3 H 2.74 0.005 9 725 67 67 GLU CA C 57.0 0.2 9 726 67 67 GLU CG C 40.8 0.2 9 727 67 67 GLU N N 118.5 0.2 9 728 68 68 LYS H H 7.76 0.005 1 729 68 68 LYS HA H 4.34 0.005 1 730 68 68 LYS HB2 H 1.18 0.005 2 731 68 68 LYS HB3 H 0.99 0.005 2 732 68 68 LYS HG2 H 2.19 0.005 4 733 68 68 LYS HG3 H 2.07 0.005 4 734 68 68 LYS HE2 H 2.88 0.005 2 735 68 68 LYS C C 177.3 0.2 1 736 68 68 LYS CA C 54.6 0.2 1 737 68 68 LYS CB C 34.6 0.2 1 738 68 68 LYS N N 114.1 0.2 1 739 69 69 GLY H H 8.37 0.005 1 740 69 69 GLY HA2 H 3.67 0.005 2 741 69 69 GLY HA3 H 3.51 0.005 2 742 69 69 GLY C C 177.3 0.2 1 743 69 69 GLY CA C 45.9 0.2 1 744 69 69 GLY N N 108.4 0.2 1 745 70 70 TYR H H 6.10 0.005 9 746 70 70 TYR HB2 H 3.32 0.005 2 747 70 70 TYR HB3 H 2.25 0.005 2 748 70 70 TYR HD1 H 6.74 0.005 1 749 70 70 TYR HD2 H 6.74 0.005 1 750 70 70 TYR HE1 H 6.60 0.005 1 751 70 70 TYR HE2 H 6.60 0.005 1 752 70 70 TYR CB C 39.3 0.2 1 753 70 70 TYR CD1 C 132.8 0.2 1 754 70 70 TYR CD2 C 132.8 0.2 1 755 70 70 TYR CE1 C 118.6 0.2 1 756 70 70 TYR CE2 C 118.6 0.2 1 757 72 72 SER H H 8.00 0.005 1 758 72 72 SER HA H 3.98 0.005 1 759 72 72 SER HB2 H 2.93 0.005 2 760 72 72 SER HB3 H 2.21 0.005 2 761 72 72 SER C C 170.6 0.2 1 762 72 72 SER CA C 57.3 0.2 1 763 72 72 SER CB C 66.2 0.2 1 764 72 72 SER N N 118.6 0.2 1 765 73 73 TRP H H 7.21 0.005 1 766 73 73 TRP HA H 5.80 0.005 1 767 73 73 TRP HB2 H 2.78 0.005 2 768 73 73 TRP HB3 H 3.53 0.005 2 769 73 73 TRP HD1 H 6.74 0.005 1 770 73 73 TRP HE1 H 10.15 0.005 1 771 73 73 TRP HE3 H 6.99 0.005 1 772 73 73 TRP HZ2 H 7.46 0.005 1 773 73 73 TRP HZ3 H 6.74 0.005 1 774 73 73 TRP HH2 H 7.11 0.005 1 775 73 73 TRP C C 174.8 0.2 1 776 73 73 TRP CA C 55.1 0.2 1 777 73 73 TRP CB C 30.9 0.2 1 778 73 73 TRP CD1 C 125.9 0.2 1 779 73 73 TRP CE3 C 120.6 0.2 1 780 73 73 TRP CZ2 C 113.5 0.2 1 781 73 73 TRP CZ3 C 122.7 0.2 1 782 73 73 TRP CH2 C 124.1 0.2 1 783 73 73 TRP N N 116.2 0.2 1 784 73 73 TRP NE1 N 128.6 0.2 1 785 74 74 ASP H H 9.48 0.005 1 786 74 74 ASP HA H 4.78 0.005 1 787 74 74 ASP HB2 H 3.01 0.005 2 788 74 74 ASP HB3 H 2.81 0.005 2 789 74 74 ASP C C 177.3 0.2 1 790 74 74 ASP CA C 53.3 0.2 1 791 74 74 ASP CB C 43.3 0.2 1 792 74 74 ASP N N 118.8 0.2 1 793 75 75 VAL H H 8.53 0.005 1 794 75 75 VAL HA H 4.69 0.005 1 795 75 75 VAL HB H 1.87 0.005 1 796 75 75 VAL HG1 H 0.71 0.005 2 797 75 75 VAL HG2 H 1.02 0.005 2 798 75 75 VAL C C 175.5 0.2 1 799 75 75 VAL CA C 61.6 0.2 1 800 75 75 VAL CB C 34.7 0.2 1 801 75 75 VAL CG1 C 21.5 0.2 2 802 75 75 VAL CG2 C 22.6 0.2 2 803 75 75 VAL N N 118.7 0.2 1 804 76 76 ILE H H 9.04 0.005 1 805 76 76 ILE HA H 4.12 0.005 1 806 76 76 ILE HB H 1.47 0.005 1 807 76 76 ILE HG12 H 0.61 0.005 2 808 76 76 ILE HG13 H 1.31 0.005 2 809 76 76 ILE HG2 H 0.45 0.005 1 810 76 76 ILE HD1 H 0.5 0.005 1 811 76 76 ILE CA C 59.9 0.2 1 812 76 76 ILE CB C 40.0 0.2 1 813 76 76 ILE CG1 C 26.1 0.2 1 814 76 76 ILE CG2 C 17.6 0.2 1 815 76 76 ILE CD1 C 13.7 0.2 1 816 76 76 ILE N N 126.4 0.2 1 817 77 77 SER H H 8.26 0.005 1 818 77 77 SER HA H 4.68 0.005 1 819 77 77 SER HB2 H 3.58 0.005 2 820 77 77 SER HB3 H 3.42 0.005 2 821 77 77 SER C C 172.9 0.2 1 822 77 77 SER CA C 56.5 0.2 1 823 77 77 SER CB C 63.9 0.2 1 824 77 77 SER N N 120.6 0.2 1 825 78 78 LEU H H 7.58 0.005 1 826 78 78 LEU HA H 4.36 0.005 1 827 78 78 LEU HB2 H 1.17 0.005 2 828 78 78 LEU HB3 H 0.83 0.005 2 829 78 78 LEU HG H 1.25 0.005 1 830 78 78 LEU HD1 H 0.74 0.005 2 831 78 78 LEU HD2 H 0.69 0.005 2 832 78 78 LEU C C 174.7 0.2 1 833 78 78 LEU CA C 53.8 0.2 1 834 78 78 LEU CB C 43.0 0.2 1 835 78 78 LEU CG C 27.3 0.2 1 836 78 78 LEU CD1 C 24.5 0.2 2 837 78 78 LEU CD2 C 25.2 0.2 2 838 78 78 LEU N N 127.7 0.2 1 839 79 79 ARG H H 7.82 0.005 1 840 79 79 ARG HA H 4.63 0.005 1 841 79 79 ARG HB2 H 1.84 0.005 2 842 79 79 ARG HB3 H 1.60 0.005 2 843 79 79 ARG HG2 H 1.44 0.005 2 844 79 79 ARG HG3 H 1.4 0.005 2 845 79 79 ARG HD2 H 3.05 0.005 2 846 79 79 ARG C C 176.3 0.2 1 847 79 79 ARG CA C 54.6 0.2 1 848 79 79 ARG CB C 32.7 0.2 1 849 79 79 ARG N N 120.2 0.2 1 850 80 80 ALA H H 8.38 0.005 1 851 80 80 ALA HA H 4.07 0.005 1 852 80 80 ALA HB H 1.38 0.005 1 853 80 80 ALA C C 177.4 0.2 1 854 80 80 ALA CA C 54.6 0.2 1 855 80 80 ALA CB C 18.7 0.2 1 856 80 80 ALA N N 124.4 0.2 1 857 81 81 ASP H H 8.19 0.005 1 858 81 81 ASP HA H 4.07 0.005 1 859 81 81 ASP HB2 H 2.83 0.005 2 860 81 81 ASP HB3 H 2.57 0.005 2 861 81 81 ASP C C 175.8 0.2 1 862 81 81 ASP CA C 53.2 0.2 1 863 81 81 ASP CB C 39.9 0.2 1 864 81 81 ASP N N 114.7 0.2 1 865 82 82 ASN H H 7.60 0.005 1 866 82 82 ASN HA H 4.88 0.005 1 867 82 82 ASN HB2 H 2.82 0.005 2 868 82 82 ASN HB3 H 2.72 0.005 2 869 82 82 ASN HD21 H 7.82 0.005 2 870 82 82 ASN HD22 H 6.97 0.005 2 871 82 82 ASN CA C 51.8 0.2 1 872 82 82 ASN CB C 39.2 0.2 1 873 82 82 ASN N N 119.2 0.2 1 874 82 82 ASN ND2 N 113.0 0.2 1 875 83 83 PRO HA H 4.44 0.005 1 876 83 83 PRO HB2 H 2.36 0.005 2 877 83 83 PRO HG2 H 2.03 0.005 2 878 83 83 PRO HD2 H 3.93 0.005 2 879 83 83 PRO HD3 H 3.77 0.005 2 880 83 83 PRO C C 177.6 0.2 1 881 83 83 PRO CA C 64.1 0.2 1 882 83 83 PRO CB C 32.0 0.2 1 883 84 84 GLN H H 8.35 0.005 1 884 84 84 GLN HA H 4.53 0.005 1 885 84 84 GLN HB2 H 2.32 0.005 2 886 84 84 GLN HB3 H 1.96 0.005 2 887 84 84 GLN HG2 H 2.14 0.005 2 888 84 84 GLN HG3 H 2.06 0.005 2 889 84 84 GLN HE21 H 6.70 0.005 2 890 84 84 GLN C C 176.2 0.2 1 891 84 84 GLN CA C 55.5 0.2 1 892 84 84 GLN CB C 28.8 0.2 1 893 84 84 GLN N N 118.3 0.2 1 894 84 84 GLN NE2 N 110.3 0.2 1 895 85 85 LYS H H 7.96 0.005 1 896 85 85 LYS HA H 4.06 0.005 1 897 85 85 LYS HB2 H 1.93 0.005 2 898 85 85 LYS HB3 H 1.74 0.005 2 899 85 85 LYS HG2 H 1.46 0.005 2 900 85 85 LYS HD2 H 2.32 0.005 2 901 85 85 LYS HD3 H 1.67 0.005 2 902 85 85 LYS C C 177.3 0.2 1 903 85 85 LYS CA C 58.8 0.2 1 904 85 85 LYS CB C 32.4 0.2 1 905 85 85 LYS CG C 24.5 0.2 1 906 85 85 LYS CE C 42.3 0.2 1 907 85 85 LYS N N 120.0 0.2 1 908 86 86 GLU H H 8.58 0.005 1 909 86 86 GLU HA H 4.10 0.005 1 910 86 86 GLU HB2 H 2.14 0.005 2 911 86 86 GLU HB3 H 2.05 0.005 2 912 86 86 GLU HG2 H 2.31 0.005 2 913 86 86 GLU C C 178.0 0.2 1 914 86 86 GLU CA C 59.1 0.2 1 915 86 86 GLU CB C 29.2 0.2 1 916 86 86 GLU CG C 36.5 0.2 1 917 86 86 GLU N N 120.9 0.2 1 918 87 87 ALA H H 8.11 0.005 1 919 87 87 ALA HA H 4.20 0.005 1 920 87 87 ALA HB H 1.45 0.005 1 921 87 87 ALA C C 180.1 0.2 1 922 87 87 ALA CA C 54.5 0.2 1 923 87 87 ALA CB C 18.6 0.2 1 924 87 87 ALA N N 123.0 0.2 1 925 88 88 LEU H H 8.01 0.005 1 926 88 88 LEU HA H 4.17 0.005 1 927 88 88 LEU HB2 H 1.50 0.005 2 928 88 88 LEU HB3 H 1.81 0.005 2 929 88 88 LEU HG H 0.91 0.005 1 930 88 88 LEU HD1 H 0.91 0.005 2 931 88 88 LEU HD2 H 0.77 0.005 2 932 88 88 LEU C C 178.1 0.2 1 933 88 88 LEU CA C 56.8 0.2 1 934 88 88 LEU CB C 42.0 0.2 1 935 88 88 LEU CG C 26.0 0.2 1 936 88 88 LEU CD1 C 23.5 0.2 2 937 88 88 LEU N N 118.6 0.2 1 938 89 89 ARG H H 8.07 0.005 1 939 89 89 ARG HA H 4.04 0.005 1 940 89 89 ARG HB2 H 1.95 0.005 2 941 89 89 ARG HG2 H 1.74 0.005 2 942 89 89 ARG HD2 H 3.20 0.005 2 943 89 89 ARG HD3 H 3.02 0.005 9 944 89 89 ARG C C 178.0 0.2 1 945 89 89 ARG CA C 59.3 0.2 1 946 89 89 ARG CB C 30.3 0.2 1 947 89 89 ARG CG C 27.6 0.2 1 948 89 89 ARG CD C 43.9 0.2 1 949 89 89 ARG N N 119.7 0.2 1 950 90 90 GLU H H 7.94 0.005 1 951 90 90 GLU HA H 3.95 0.005 1 952 90 90 GLU HB2 H 2.06 0.005 2 953 90 90 GLU HG2 H 2.32 0.005 2 954 90 90 GLU HG3 H 2.24 0.005 2 955 90 90 GLU C C 178.1 0.2 1 956 90 90 GLU CA C 59.2 0.2 1 957 90 90 GLU CB C 29.5 0.2 1 958 90 90 GLU CG C 36.3 0.2 1 959 90 90 GLU N N 117.6 0.2 1 960 91 91 LYS H H 7.70 0.005 1 961 91 91 LYS HA H 3.98 0.005 1 962 91 91 LYS HB2 H 1.62 0.005 2 963 91 91 LYS HB3 H 1.48 0.005 2 964 91 91 LYS HG2 H 1.05 0.005 2 965 91 91 LYS HG3 H 0.86 0.005 2 966 91 91 LYS HD2 H 1.36 0.005 2 967 91 91 LYS HD3 H 1.16 0.005 2 968 91 91 LYS C C 178.3 0.2 1 969 91 91 LYS CA C 58.6 0.2 1 970 91 91 LYS CB C 32.4 0.2 1 971 91 91 LYS CG C 24.5 0.2 1 972 91 91 LYS CD C 29.2 0.2 1 973 91 91 LYS CE C 41.9 0.2 1 974 91 91 LYS N N 117.9 0.2 1 975 92 92 PHE H H 7.91 0.005 1 976 92 92 PHE HA H 4.91 0.005 1 977 92 92 PHE HB2 H 3.56 0.005 2 978 92 92 PHE HB3 H 3.17 0.005 2 979 92 92 PHE HD1 H 7.26 0.005 1 980 92 92 PHE HD2 H 7.46 0.005 1 981 92 92 PHE HE1 H 7.60 0.005 1 982 92 92 PHE HE2 H 7.16 0.005 1 983 92 92 PHE HZ H 7.52 0.005 1 984 92 92 PHE C C 176.8 0.2 1 985 92 92 PHE CA C 59.3 0.2 1 986 92 92 PHE CB C 39.6 0.2 1 987 92 92 PHE CD1 C 131.6 0.2 1 988 92 92 PHE CD2 C 131.6 0.2 1 989 92 92 PHE CE1 C 131.3 0.2 1 990 92 92 PHE CE2 C 131.9 0.2 1 991 92 92 PHE CZ C 131.1 0.2 1 992 92 92 PHE N N 114.3 0.2 1 993 93 93 LEU H H 7.97 0.005 1 994 93 93 LEU HA H 4.95 0.005 1 995 93 93 LEU HB2 H 1.94 0.005 2 996 93 93 LEU HB3 H 1.83 0.005 2 997 93 93 LEU HG H 0.93 0.005 1 998 93 93 LEU HD1 H 0.85 0.005 2 999 93 93 LEU HD2 H 0.96 0.005 2 1000 93 93 LEU C C 175.9 0.2 1 1001 93 93 LEU CA C 56.0 0.2 1 1002 93 93 LEU CB C 42.6 0.2 1 1003 93 93 LEU CG C 25.6 0.2 1 1004 93 93 LEU CD2 C 23.9 0.2 2 1005 93 93 LEU N N 120.2 0.2 1 1006 94 94 ASN H H 7.43 0.005 1 1007 94 94 ASN HA H 4.72 0.005 1 1008 94 94 ASN HB2 H 2.72 0.005 2 1009 94 94 ASN HD21 H 7.70 0.005 2 1010 94 94 ASN HD22 H 6.96 0.005 2 1011 94 94 ASN C C 175.9 0.2 1 1012 94 94 ASN CA C 52.6 0.2 1 1013 94 94 ASN CB C 40.7 0.2 1 1014 94 94 ASN N N 116.2 0.2 1 1015 94 94 ASN ND2 N 113.9 0.2 1 1016 95 95 GLU H H 8.30 0.005 1 1017 95 95 GLU HA H 4.25 0.005 1 1018 95 95 GLU HB2 H 1.76 0.005 2 1019 95 95 GLU HB3 H 1.69 0.005 2 1020 95 95 GLU HG2 H 2.08 0.005 2 1021 95 95 GLU HG3 H 2.01 0.005 2 1022 95 95 GLU C C 175.6 0.2 1 1023 95 95 GLU CA C 57.9 0.2 1 1024 95 95 GLU CB C 29.2 0.2 1 1025 95 95 GLU CG C 36.5 0.2 1 1026 95 95 GLU N N 121.0 0.2 1 1027 96 96 HIS H H 8.53 0.005 1 1028 96 96 HIS HA H 4.86 0.005 1 1029 96 96 HIS HB2 H 2.98 0.005 2 1030 96 96 HIS HB3 H 2.79 0.005 2 1031 96 96 HIS HD2 H 7.98 0.005 1 1032 96 96 HIS HE1 H 7.65 0.005 1 1033 96 96 HIS C C 172.8 0.2 1 1034 96 96 HIS CA C 55.4 0.2 1 1035 96 96 HIS CB C 33.6 0.2 1 1036 96 96 HIS CD2 C 137.7 0.2 1 1037 96 96 HIS CE1 C 138.6 0.2 1 1038 96 96 HIS N N 125.2 0.2 1 1039 96 96 HIS ND1 N 120.3 0.2 1 1040 97 97 THR H H 7.47 0.005 1 1041 97 97 THR HA H 4.28 0.005 1 1042 97 97 THR HB H 3.75 0.005 1 1043 97 97 THR HG2 H 0.97 0.005 1 1044 97 97 THR C C 172.8 0.2 1 1045 97 97 THR CA C 61.9 0.2 1 1046 97 97 THR CB C 70.5 0.2 1 1047 97 97 THR CG2 C 21.8 0.2 1 1048 97 97 THR N N 116.4 0.2 1 1049 98 98 SER H H 9.35 0.005 1 1050 98 98 SER HA H 4.73 0.005 1 1051 98 98 SER HB2 H 3.97 0.005 2 1052 98 98 SER HB3 H 3.91 0.005 2 1053 98 98 SER C C 174.3 0.2 1 1054 98 98 SER CA C 55.9 0.2 1 1055 98 98 SER CB C 64.6 0.2 1 1056 98 98 SER N N 120.8 0.2 1 1057 99 99 GLY H H 8.61 0.005 1 1058 99 99 GLY HA2 H 3.74 0.005 2 1059 99 99 GLY HA3 H 3.65 0.005 2 1060 99 99 GLY C C 172.4 0.2 1 1061 99 99 GLY CA C 45.3 0.2 1 1062 99 99 GLY N N 112.0 0.2 1 1063 100 100 GLU H H 7.71 0.005 1 1064 100 100 GLU HA H 3.98 0.005 1 1065 100 100 GLU HB2 H 2.20 0.005 2 1066 100 100 GLU HB3 H 1.97 0.005 2 1067 100 100 GLU HG2 H 2.44 0.005 2 1068 100 100 GLU HG3 H 2.37 0.005 2 1069 100 100 GLU CA C 54.9 0.2 1 1070 100 100 GLU CB C 33.4 0.2 1 1071 100 100 GLU CG C 37.2 0.2 1 1072 100 100 GLU N N 117.7 0.2 1 1073 101 101 ASP H H 7.58 0.005 1 1074 101 101 ASP HA H 4.78 0.005 1 1075 101 101 ASP HB2 H 2.82 0.005 2 1076 101 101 ASP CA C 54.9 0.2 1 1077 101 101 ASP CB C 42.4 0.2 1 1078 101 101 ASP N N 124.5 0.2 1 1079 102 102 GLU H H 7.62 0.005 1 1080 102 102 GLU HA H 5.03 0.005 1 1081 102 102 GLU HB2 H 2.20 0.005 2 1082 102 102 GLU HB3 H 2.02 0.005 2 1083 102 102 GLU HG2 H 2.63 0.005 2 1084 102 102 GLU HG3 H 2.41 0.005 2 1085 102 102 GLU CA C 54.7 0.2 1 1086 102 102 GLU CB C 36.2 0.2 1 1087 102 102 GLU N N 115.1 0.2 1 1088 103 103 VAL H H 8.93 0.005 1 1089 103 103 VAL HA H 4.72 0.005 1 1090 103 103 VAL HB H 1.65 0.005 1 1091 103 103 VAL HG1 H 0.70 0.005 2 1092 103 103 VAL HG2 H 0.58 0.005 2 1093 103 103 VAL C C 174.6 0.2 1 1094 103 103 VAL CA C 60.9 0.2 1 1095 103 103 VAL CB C 35.1 0.2 1 1096 103 103 VAL CG1 C 22.0 0.2 1 1097 103 103 VAL CG2 C 22.2 0.2 1 1098 103 103 VAL N N 119.6 0.2 1 1099 104 104 ARG H H 9.10 0.005 1 1100 104 104 ARG HA H 5.25 0.005 1 1101 104 104 ARG HB2 H 1.51 0.005 2 1102 104 104 ARG HB3 H 0.86 0.005 2 1103 104 104 ARG HG2 H 1.87 0.005 2 1104 104 104 ARG HG3 H 1.72 0.005 2 1105 104 104 ARG HD2 H 2.40 0.005 2 1106 104 104 ARG HD3 H 2.20 0.005 2 1107 104 104 ARG HE H 7.91 0.005 1 1108 104 104 ARG HH11 H 6.78 0.005 2 1109 104 104 ARG HH21 H 6.97 0.005 2 1110 104 104 ARG C C 172.8 0.2 1 1111 104 104 ARG CA C 54.4 0.2 1 1112 104 104 ARG CB C 33.0 0.2 1 1113 104 104 ARG CG C 30.1 0.2 1 1114 104 104 ARG CD C 43.1 0.2 1 1115 104 104 ARG N N 122.7 0.2 1 1116 104 104 ARG NE N 87.4 0.2 1 1117 105 105 PHE H H 8.92 0.005 1 1118 105 105 PHE HA H 5.55 0.005 1 1119 105 105 PHE HB2 H 2.57 0.005 2 1120 105 105 PHE HB3 H 2.40 0.005 2 1121 105 105 PHE HD1 H 6.62 0.005 1 1122 105 105 PHE HD2 H 6.62 0.005 1 1123 105 105 PHE HE1 H 6.92 0.005 1 1124 105 105 PHE HE2 H 6.92 0.005 1 1125 105 105 PHE HZ H 6.81 0.005 1 1126 105 105 PHE C C 174.5 0.2 1 1127 105 105 PHE CA C 52.5 0.2 1 1128 105 105 PHE CB C 40.5 0.2 1 1129 105 105 PHE CD1 C 129.4 0.2 1 1130 105 105 PHE CD2 C 129.4 0.2 1 1131 105 105 PHE CE1 C 131.5 0.2 1 1132 105 105 PHE CE2 C 131.5 0.2 1 1133 105 105 PHE CZ C 129.5 0.2 1 1134 105 105 PHE N N 123.1 0.2 1 1135 106 106 PHE H H 9.68 0.005 1 1136 106 106 PHE HA H 3.92 0.005 1 1137 106 106 PHE HB2 H 3.30 0.005 2 1138 106 106 PHE HB3 H 2.19 0.005 2 1139 106 106 PHE HD1 H 6.97 0.005 1 1140 106 106 PHE HD2 H 6.97 0.005 1 1141 106 106 PHE HE1 H 6.44 0.005 1 1142 106 106 PHE HE2 H 6.44 0.005 1 1143 106 106 PHE HZ H 6.45 0.005 1 1144 106 106 PHE C C 174.1 0.2 1 1145 106 106 PHE CA C 59.5 0.2 1 1146 106 106 PHE CB C 38.6 0.2 1 1147 106 106 PHE CD1 C 131.1 0.2 1 1148 106 106 PHE CD2 C 131.1 0.2 1 1149 106 106 PHE CE1 C 129.8 0.2 1 1150 106 106 PHE CE2 C 129.8 0.2 1 1151 106 106 PHE CZ C 127.5 0.2 1 1152 106 106 PHE N N 128.8 0.2 1 1153 107 107 VAL H H 7.90 0.005 1 1154 107 107 VAL HA H 4.02 0.005 1 1155 107 107 VAL HB H 1.80 0.005 1 1156 107 107 VAL HG1 H -0.79 0.005 1 1157 107 107 VAL HG2 H 0.32 0.005 1 1158 107 107 VAL C C 175.1 0.2 1 1159 107 107 VAL CA C 60.1 0.2 1 1160 107 107 VAL CB C 31.6 0.2 1 1161 107 107 VAL CG1 C 19.5 0.2 1 1162 107 107 VAL CG2 C 18.8 0.2 1 1163 107 107 VAL N N 115.5 0.2 1 1164 108 108 GLU H H 7.71 0.005 1 1165 108 108 GLU HA H 4.42 0.005 1 1166 108 108 GLU HB2 H 1.82 0.005 2 1167 108 108 GLU HG2 H 2.20 0.005 2 1168 108 108 GLU HG3 H 1.93 0.005 2 1169 108 108 GLU C C 175.7 0.2 1 1170 108 108 GLU CA C 56.8 0.2 1 1171 108 108 GLU CB C 34.4 0.2 1 1172 108 108 GLU CG C 36.7 0.2 9 1173 108 108 GLU N N 119.0 0.2 1 1174 109 109 GLY H H 9.08 0.005 1 1175 109 109 GLY HA2 H 3.77 0.005 2 1176 109 109 GLY C C 172.6 0.2 1 1177 109 109 GLY CA C 46.0 0.2 1 1178 109 109 GLY N N 111.6 0.2 1 1179 110 110 ALA H H 8.28 0.005 1 1180 110 110 ALA HA H 5.39 0.005 1 1181 110 110 ALA HB H 1.35 0.005 1 1182 110 110 ALA C C 176.5 0.2 1 1183 110 110 ALA CA C 51.8 0.2 1 1184 110 110 ALA CB C 23.0 0.2 1 1185 110 110 ALA N N 121.9 0.2 1 1186 111 111 GLY H H 8.69 0.005 1 1187 111 111 GLY HA2 H 3.31 0.005 1 1188 111 111 GLY HA3 H 4.37 0.005 1 1189 111 111 GLY CA C 45.4 0.2 1 1190 111 111 GLY N N 106.2 0.2 1 1191 112 112 LEU HA H 4.91 0.005 1 1192 112 112 LEU HB2 H 2.01 0.005 2 1193 112 112 LEU HB3 H 1.39 0.005 2 1194 112 112 LEU HG H 1.27 0.005 1 1195 112 112 LEU HD1 H 0.83 0.005 2 1196 112 112 LEU HD2 H 0.76 0.005 2 1197 112 112 LEU C C 173.4 0.2 1 1198 112 112 LEU CA C 54.2 0.2 1 1199 112 112 LEU CB C 43.0 0.2 1 1200 112 112 LEU CG C 26.7 0.2 1 1201 112 112 LEU CD1 C 25.1 0.2 2 1202 112 112 LEU CD2 C 24.0 0.2 2 1203 113 113 PHE H H 9.61 0.005 1 1204 113 113 PHE HA H 4.78 0.005 1 1205 113 113 PHE HB2 H 3.17 0.005 2 1206 113 113 PHE HB3 H 2.81 0.005 9 1207 113 113 PHE HD1 H 6.50 0.005 3 1208 113 113 PHE HE1 H 6.87 0.005 3 1209 113 113 PHE HZ H 6.71 0.005 1 1210 113 113 PHE C C 173.2 0.2 1 1211 113 113 PHE CA C 55.5 0.2 1 1212 113 113 PHE CB C 42.2 0.2 1 1213 113 113 PHE CD1 C 131.3 0.2 3 1214 113 113 PHE CE1 C 130.3 0.2 3 1215 113 113 PHE CZ C 128.1 0.2 1 1216 113 113 PHE N N 132.1 0.2 1 1217 114 114 CYS H H 8.51 0.005 1 1218 114 114 CYS HA H 5.01 0.005 1 1219 114 114 CYS HB2 H 1.07 0.005 2 1220 114 114 CYS HB3 H 0.05 0.005 2 1221 114 114 CYS C C 177.8 0.2 9 1222 114 114 CYS CA C 56.7 0.2 1 1223 114 114 CYS CB C 28.9 0.2 1 1224 114 114 CYS N N 124.6 0.2 1 1225 115 115 LEU H H 8.34 0.005 9 1226 115 115 LEU HA H 4.68 0.005 9 1227 115 115 LEU HB2 H 1.46 0.005 2 1228 115 115 LEU HB3 H 1.14 0.005 2 1229 115 115 LEU HG H 1.19 0.005 1 1230 115 115 LEU HD1 H 0.69 0.005 2 1231 115 115 LEU HD2 H 0.28 0.005 2 1232 115 115 LEU C C 175.1 0.2 1 1233 115 115 LEU CA C 53.5 0.2 1 1234 115 115 LEU CB C 45.3 0.2 1 1235 115 115 LEU CG C 27.3 0.2 1 1236 115 115 LEU CD1 C 26.1 0.2 2 1237 115 115 LEU N N 118.5 0.2 1 1238 116 116 HIS H H 8.46 0.005 1 1239 116 116 HIS HA H 5.41 0.005 1 1240 116 116 HIS HB2 H 3.43 0.005 2 1241 116 116 HIS HB3 H 3.03 0.005 2 1242 116 116 HIS HD2 H 6.79 0.005 1 1243 116 116 HIS HE1 H 8.06 0.005 1 1244 116 116 HIS C C 173.4 0.2 1 1245 116 116 HIS CA C 53.4 0.2 1 1246 116 116 HIS CB C 31.6 0.2 1 1247 116 116 HIS CD2 C 121.0 0.2 1 1248 116 116 HIS CE1 C 137.7 0.2 1 1249 116 116 HIS N N 124.6 0.2 1 1250 117 117 ILE H H 8.61 0.005 1 1251 117 117 ILE HA H 4.28 0.005 1 1252 117 117 ILE HB H 1.60 0.005 1 1253 117 117 ILE HG12 H 0.77 0.005 2 1254 117 117 ILE HG13 H 1.20 0.005 2 1255 117 117 ILE HG2 H 0.75 0.005 1 1256 117 117 ILE HD1 H 0.13 0.005 1 1257 117 117 ILE C C 176.3 0.2 1 1258 117 117 ILE CA C 60.7 0.2 1 1259 117 117 ILE CB C 39.4 0.2 1 1260 117 117 ILE CG1 C 26.7 0.2 1 1261 117 117 ILE CG2 C 17.2 0.2 1 1262 117 117 ILE CD1 C 12.2 0.2 1 1263 117 117 ILE N N 128.2 0.2 1 1264 118 118 GLY H H 8.87 0.005 1 1265 118 118 GLY HA2 H 3.98 0.005 2 1266 118 118 GLY HA3 H 3.71 0.005 2 1267 118 118 GLY C C 174.2 0.2 1 1268 118 118 GLY CA C 47.0 0.2 1 1269 118 118 GLY N N 119.9 0.2 1 1270 119 119 ASP H H 8.91 0.005 1 1271 119 119 ASP HA H 5.14 0.005 1 1272 119 119 ASP HB2 H 3.06 0.005 2 1273 119 119 ASP HB3 H 2.65 0.005 2 1274 119 119 ASP C C 175.5 0.2 1 1275 119 119 ASP CA C 53.9 0.2 1 1276 119 119 ASP CB C 41.0 0.2 1 1277 119 119 ASP N N 126.4 0.2 1 1278 120 120 GLU H H 8.13 0.005 1 1279 120 120 GLU HA H 5.16 0.005 1 1280 120 120 GLU HB2 H 2.18 0.005 2 1281 120 120 GLU HB3 H 1.76 0.005 2 1282 120 120 GLU HG2 H 2.20 0.005 2 1283 120 120 GLU HG3 H 1.97 0.005 2 1284 120 120 GLU C C 174.2 0.2 1 1285 120 120 GLU CA C 55.4 0.2 1 1286 120 120 GLU CB C 35.3 0.2 1 1287 120 120 GLU CG C 37.2 0.2 1 1288 120 120 GLU N N 120.3 0.2 1 1289 121 121 VAL H H 9.09 0.005 1 1290 121 121 VAL HA H 4.69 0.005 1 1291 121 121 VAL HB H 1.65 0.005 1 1292 121 121 VAL HG1 H 0.74 0.005 2 1293 121 121 VAL C C 174.3 0.2 1 1294 121 121 VAL CA C 61.5 0.2 1 1295 121 121 VAL CB C 34.0 0.2 1 1296 121 121 VAL CG1 C 21.5 0.2 1 1297 121 121 VAL N N 119.7 0.2 1 1298 122 122 PHE H H 9.44 0.005 1 1299 122 122 PHE HA H 4.45 0.005 1 1300 122 122 PHE HB2 H 3.20 0.005 2 1301 122 122 PHE HB3 H 2.37 0.005 2 1302 122 122 PHE HD1 H 7.03 0.005 3 1303 122 122 PHE HE1 H 7.18 0.005 3 1304 122 122 PHE HZ H 7.37 0.005 1 1305 122 122 PHE C C 173.9 0.2 1 1306 122 122 PHE CA C 56.4 0.2 1 1307 122 122 PHE CB C 39.1 0.2 1 1308 122 122 PHE CD1 C 130.3 0.2 3 1309 122 122 PHE CE1 C 130.8 0.2 3 1310 122 122 PHE CZ C 129.5 0.2 1 1311 122 122 PHE N N 128.8 0.2 1 1312 123 123 GLN H H 9.17 0.005 1 1313 123 123 GLN HA H 4.70 0.005 1 1314 123 123 GLN HB2 H 2.30 0.005 2 1315 123 123 GLN HB3 H 2.03 0.005 2 1316 123 123 GLN HE21 H 6.76 0.005 2 1317 123 123 GLN HE22 H 7.12 0.005 2 1318 123 123 GLN C C 174.4 0.2 1 1319 123 123 GLN CA C 55.2 0.2 1 1320 123 123 GLN CB C 28.9 0.2 1 1321 123 123 GLN N N 122.8 0.2 1 1322 123 123 GLN NE2 N 112.3 0.2 1 1323 124 124 VAL H H 9.80 0.005 1 1324 124 124 VAL HA H 4.79 0.005 1 1325 124 124 VAL HB H 2.28 0.005 1 1326 124 124 VAL HG1 H 0.82 0.005 1 1327 124 124 VAL C C 175.4 0.2 1 1328 124 124 VAL CA C 60.6 0.2 1 1329 124 124 VAL CB C 32.8 0.2 1 1330 124 124 VAL CG1 C 22.6 0.2 1 1331 124 124 VAL N N 131.3 0.2 1 1332 125 125 LEU H H 9.39 0.005 1 1333 125 125 LEU HA H 4.60 0.005 1 1334 125 125 LEU HB2 H 1.92 0.005 2 1335 125 125 LEU HB3 H 1.28 0.005 2 1336 125 125 LEU HG H 1.43 0.005 1 1337 125 125 LEU HD1 H 0.80 0.005 2 1338 125 125 LEU HD2 H 0.74 0.005 2 1339 125 125 LEU C C 174.6 0.2 1 1340 125 125 LEU CA C 55.3 0.2 1 1341 125 125 LEU CB C 41.4 0.2 1 1342 125 125 LEU CG C 28.3 0.2 1 1343 125 125 LEU CD1 C 25.4 0.2 2 1344 125 125 LEU CD2 C 23.1 0.2 2 1345 125 125 LEU N N 133.1 0.2 1 1346 126 126 CYS H H 8.32 0.005 1 1347 126 126 CYS HA H 4.95 0.005 1 1348 126 126 CYS HB2 H 1.69 0.005 2 1349 126 126 CYS HB3 H 1.08 0.005 2 1350 126 126 CYS C C 173.5 0.2 1 1351 126 126 CYS CA C 58.0 0.2 1 1352 126 126 CYS CB C 27.8 0.2 9 1353 126 126 CYS N N 127.1 0.2 1 1354 127 127 GLU H H 9.04 0.005 1 1355 127 127 GLU HA H 5.02 0.005 1 1356 127 127 GLU HB2 H 2.10 0.005 2 1357 127 127 GLU HB3 H 1.81 0.005 2 1358 127 127 GLU HG2 H 2.16 0.005 2 1359 127 127 GLU HG3 H 2.03 0.005 2 1360 127 127 GLU C C 174.7 0.2 1 1361 127 127 GLU CA C 53.7 0.2 1 1362 127 127 GLU CB C 34.4 0.2 1 1363 127 127 GLU CG C 37.5 0.2 1 1364 127 127 GLU N N 120.6 0.2 1 1365 128 128 LYS H H 7.51 0.005 1 1366 128 128 LYS HA H 3.33 0.005 1 1367 128 128 LYS HB2 H 1.79 0.005 2 1368 128 128 LYS HB3 H 1.55 0.005 2 1369 128 128 LYS HG2 H 1.30 0.005 2 1370 128 128 LYS HG3 H 1.14 0.005 2 1371 128 128 LYS HE2 H 3.28 0.005 2 1372 128 128 LYS C C 176.2 0.2 1 1373 128 128 LYS CA C 59.3 0.2 1 1374 128 128 LYS CB C 34.5 0.2 1 1375 128 128 LYS CG C 24.5 0.2 1 1376 128 128 LYS CE C 42.3 0.2 1 1377 128 128 LYS N N 119.3 0.2 1 1378 129 129 ASN H H 8.63 0.005 1 1379 129 129 ASN HA H 4.70 0.005 1 1380 129 129 ASN HB2 H 3.59 0.005 2 1381 129 129 ASN HB3 H 3.36 0.005 2 1382 129 129 ASN HD21 H 7.60 0.005 2 1383 129 129 ASN HD22 H 6.51 0.005 2 1384 129 129 ASN C C 174.8 0.2 1 1385 129 129 ASN CA C 58.1 0.2 1 1386 129 129 ASN CB C 38.3 0.2 1 1387 129 129 ASN N N 121.1 0.2 1 1388 129 129 ASN ND2 N 109.0 0.2 1 1389 130 130 ASP H H 9.23 0.005 1 1390 130 130 ASP HA H 4.67 0.005 1 1391 130 130 ASP HB2 H 2.86 0.005 2 1392 130 130 ASP HB3 H 2.31 0.005 2 1393 130 130 ASP C C 174.0 0.2 1 1394 130 130 ASP CA C 57.0 0.2 1 1395 130 130 ASP CB C 41.1 0.2 1 1396 130 130 ASP N N 122.7 0.2 1 1397 131 131 LEU H H 8.76 0.005 1 1398 131 131 LEU HA H 5.18 0.005 1 1399 131 131 LEU HB2 H 1.12 0.005 2 1400 131 131 LEU HB3 H 0.56 0.005 2 1401 131 131 LEU HG H 0.68 0.005 1 1402 131 131 LEU HD1 H -0.27 0.005 1 1403 131 131 LEU HD2 H -0.51 0.005 1 1404 131 131 LEU C C 173.8 0.2 1 1405 131 131 LEU CA C 53.7 0.2 1 1406 131 131 LEU CB C 44.5 0.2 1 1407 131 131 LEU CG C 29.5 0.2 1 1408 131 131 LEU CD1 C 24.0 0.2 1 1409 131 131 LEU CD2 C 24.5 0.2 1 1410 131 131 LEU N N 125.9 0.2 1 1411 132 132 ILE H H 8.91 0.005 1 1412 132 132 ILE HA H 5.75 0.005 1 1413 132 132 ILE HB H 1.82 0.005 1 1414 132 132 ILE HG12 H 1.68 0.005 2 1415 132 132 ILE HG13 H 2.11 0.005 2 1416 132 132 ILE HG2 H 1.06 0.005 1 1417 132 132 ILE HD1 H 0.98 0.005 1 1418 132 132 ILE C C 173.7 0.2 1 1419 132 132 ILE CA C 57.6 0.2 1 1420 132 132 ILE CB C 43.8 0.2 1 1421 132 132 ILE CG1 C 28.5 0.2 1 1422 132 132 ILE CG2 C 15.6 0.2 1 1423 132 132 ILE CD1 C 15.6 0.2 1 1424 132 132 ILE N N 123.2 0.2 1 1425 133 133 SER H H 8.37 0.005 1 1426 133 133 SER HA H 5.24 0.005 1 1427 133 133 SER HB2 H 4.11 0.005 2 1428 133 133 SER HB3 H 3.70 0.005 2 1429 133 133 SER C C 170.8 0.2 1 1430 133 133 SER CA C 56.4 0.2 1 1431 133 133 SER CB C 65.5 0.2 1 1432 133 133 SER N N 121.4 0.2 1 1433 134 134 VAL H H 8.32 0.005 1 1434 134 134 VAL HA H 4.36 0.005 1 1435 134 134 VAL HB H 1.95 0.005 1 1436 134 134 VAL HG1 H 0.63 0.005 2 1437 134 134 VAL HG2 H 0.29 0.005 2 1438 134 134 VAL CA C 58.4 0.2 1 1439 134 134 VAL CB C 32.1 0.2 1 1440 134 134 VAL CG1 C 20.2 0.2 1 1441 134 134 VAL CG2 C 20.5 0.2 1 1442 134 134 VAL N N 115.1 0.2 1 1443 135 135 PRO HA H 4.43 0.005 1 1444 135 135 PRO HB2 H 2.40 0.005 2 1445 135 135 PRO HB3 H 1.79 0.005 2 1446 135 135 PRO HG2 H 1.92 0.005 2 1447 135 135 PRO HD2 H 3.83 0.005 2 1448 135 135 PRO HD3 H 3.35 0.005 2 1449 135 135 PRO C C 176.7 0.2 1 1450 135 135 PRO CA C 62.5 0.2 1 1451 135 135 PRO CB C 32.1 0.2 1 1452 135 135 PRO CD C 51.0 0.2 1 1453 136 136 ALA H H 8.76 0.005 1 1454 136 136 ALA HA H 3.76 0.005 1 1455 136 136 ALA HB H 0.83 0.005 1 1456 136 136 ALA C C 177.6 0.2 1 1457 136 136 ALA CA C 53.4 0.2 1 1458 136 136 ALA CB C 18.9 0.2 1 1459 136 136 ALA N N 124.6 0.2 1 1460 137 137 HIS H H 8.83 0.005 1 1461 137 137 HIS HA H 3.98 0.005 1 1462 137 137 HIS HB2 H 3.59 0.005 2 1463 137 137 HIS HB3 H 3.25 0.005 2 1464 137 137 HIS HD1 H 7.82 0.005 1 1465 137 137 HIS HD2 H 6.95 0.005 1 1466 137 137 HIS HE1 H 7.98 0.005 1 1467 137 137 HIS CA C 57.4 0.2 1 1468 137 137 HIS CB C 27.5 0.2 1 1469 137 137 HIS CD2 C 119.9 0.2 1 1470 137 137 HIS CE1 C 137.7 0.2 1 1471 137 137 HIS N N 113.1 0.2 1 1472 137 137 HIS ND1 N 119.9 0.2 1 1473 138 138 THR H H 8.23 0.005 1 1474 138 138 THR HA H 4.72 0.005 1 1475 138 138 THR HB H 4.17 0.005 1 1476 138 138 THR HG2 H 1.15 0.005 1 1477 138 138 THR C C 174.8 0.2 1 1478 138 138 THR CA C 61.0 0.2 1 1479 138 138 THR CB C 69.9 0.2 1 1480 138 138 THR CG2 C 20.9 0.2 1 1481 138 138 THR N N 118.3 0.2 1 1482 139 139 PRO HA H 5.08 0.005 1 1483 139 139 PRO HB2 H 2.47 0.005 2 1484 139 139 PRO HB3 H 2.28 0.005 2 1485 139 139 PRO HG2 H 2.12 0.005 2 1486 139 139 PRO HG3 H 1.97 0.005 2 1487 139 139 PRO HD2 H 3.70 0.005 2 1488 139 139 PRO HD3 H 3.54 0.005 2 1489 139 139 PRO C C 176.1 0.2 1 1490 139 139 PRO CA C 62.8 0.2 1 1491 139 139 PRO CB C 32.5 0.2 1 1492 139 139 PRO CG C 27.7 0.2 1 1493 139 139 PRO CD C 50.5 0.2 1 1494 140 140 HIS H H 8.90 0.005 1 1495 140 140 HIS HA H 5.65 0.005 1 1496 140 140 HIS HB2 H 2.85 0.005 2 1497 140 140 HIS HB3 H 2.81 0.005 2 1498 140 140 HIS HD2 H 6.91 0.005 1 1499 140 140 HIS HE1 H 7.73 0.005 1 1500 140 140 HIS C C 175.7 0.2 1 1501 140 140 HIS CA C 55.6 0.2 1 1502 140 140 HIS CB C 32.4 0.2 1 1503 140 140 HIS CD2 C 125.5 0.2 1 1504 140 140 HIS CE1 C 138.9 0.2 1 1505 140 140 HIS N N 118.6 0.2 1 1506 140 140 HIS ND1 N 125.5 0.2 1 1507 141 141 TRP H H 8.31 0.005 1 1508 141 141 TRP HA H 5.05 0.005 1 1509 141 141 TRP HB2 H 3.52 0.005 2 1510 141 141 TRP HB3 H 3.07 0.005 2 1511 141 141 TRP HD1 H 6.93 0.005 1 1512 141 141 TRP HE1 H 10.53 0.005 1 1513 141 141 TRP HE3 H 6.80 0.005 1 1514 141 141 TRP HZ2 H 7.30 0.005 1 1515 141 141 TRP HZ3 H 6.96 0.005 1 1516 141 141 TRP HH2 H 6.81 0.005 1 1517 141 141 TRP C C 173.2 0.2 1 1518 141 141 TRP CA C 58.1 0.2 1 1519 141 141 TRP CB C 30.8 0.2 1 1520 141 141 TRP CD1 C 127.6 0.2 1 1521 141 141 TRP CZ2 C 114.5 0.2 1 1522 141 141 TRP CZ3 C 121.0 0.2 1 1523 141 141 TRP CH2 C 123.6 0.2 1 1524 141 141 TRP N N 117.8 0.2 1 1525 141 141 TRP NE1 N 132.2 0.2 1 1526 142 142 PHE H H 8.73 0.005 1 1527 142 142 PHE HA H 5.56 0.005 1 1528 142 142 PHE HB2 H 3.08 0.005 2 1529 142 142 PHE HB3 H 3.00 0.005 9 1530 142 142 PHE HD1 H 7.29 0.005 3 1531 142 142 PHE HE1 H 6.78 0.005 3 1532 142 142 PHE HZ H 6.24 0.005 1 1533 142 142 PHE C C 178.1 0.2 1 1534 142 142 PHE CA C 57.7 0.2 1 1535 142 142 PHE CB C 41.3 0.2 1 1536 142 142 PHE CD1 C 132.7 0.2 3 1537 142 142 PHE CE1 C 130.5 0.2 3 1538 142 142 PHE CZ C 128.0 0.2 1 1539 142 142 PHE N N 116.7 0.2 1 1540 143 143 ASP H H 8.59 0.005 1 1541 143 143 ASP HA H 4.95 0.005 1 1542 143 143 ASP HB2 H 2.82 0.005 2 1543 143 143 ASP HB3 H 2.51 0.005 2 1544 143 143 ASP C C 174.9 0.2 1 1545 143 143 ASP CA C 54.0 0.2 1 1546 143 143 ASP CB C 43.7 0.2 1 1547 143 143 ASP N N 121.6 0.2 1 1548 144 144 MET H H 8.92 0.005 1 1549 144 144 MET HA H 4.45 0.005 1 1550 144 144 MET HB2 H 2.74 0.005 2 1551 144 144 MET HB3 H 2.16 0.005 2 1552 144 144 MET HG2 H 2.37 0.005 2 1553 144 144 MET HE H 2.07 0.005 1 1554 144 144 MET C C 177.3 0.2 1 1555 144 144 MET CA C 56.2 0.2 1 1556 144 144 MET CB C 32.5 0.2 1 1557 144 144 MET CE C 17.2 0.2 1 1558 144 144 MET N N 125.1 0.2 1 1559 145 145 GLY H H 8.75 0.005 1 1560 145 145 GLY HA2 H 3.90 0.005 2 1561 145 145 GLY HA3 H 3.85 0.005 2 1562 145 145 GLY C C 174.2 0.2 1 1563 145 145 GLY CA C 45.5 0.2 1 1564 145 145 GLY N N 109.7 0.2 1 1565 146 146 SER H H 7.74 0.005 1 1566 146 146 SER HA H 4.43 0.005 1 1567 146 146 SER HB2 H 3.86 0.005 2 1568 146 146 SER HB3 H 3.83 0.005 2 1569 146 146 SER C C 172.9 0.2 1 1570 146 146 SER CA C 58.4 0.2 1 1571 146 146 SER CB C 63.8 0.2 1 1572 146 146 SER N N 113.6 0.2 1 1573 147 147 GLU H H 8.21 0.005 1 1574 147 147 GLU HA H 4.33 0.005 1 1575 147 147 GLU HB2 H 2.03 0.005 2 1576 147 147 GLU HG2 H 2.17 0.005 2 1577 147 147 GLU CA C 55.3 0.2 1 1578 147 147 GLU CB C 28.8 0.2 1 1579 147 147 GLU N N 120.6 0.2 1 1580 148 148 PRO HA H 4.59 0.005 1 1581 148 148 PRO HB2 H 2.40 0.005 2 1582 148 148 PRO HB3 H 1.95 0.005 2 1583 148 148 PRO HG2 H 2.02 0.005 9 1584 148 148 PRO HD2 H 3.83 0.005 2 1585 148 148 PRO HD3 H 3.70 0.005 2 1586 148 148 PRO C C 174.3 0.2 1 1587 148 148 PRO CA C 63.4 0.2 1 1588 148 148 PRO CB C 32.5 0.2 1 1589 148 148 PRO CG C 27.5 0.2 1 1590 148 148 PRO CD C 50.8 0.2 1 1591 149 149 ASN H H 8.33 0.005 1 1592 149 149 ASN HA H 5.20 0.005 1 1593 149 149 ASN HB2 H 2.94 0.005 2 1594 149 149 ASN HB3 H 2.81 0.005 2 1595 149 149 ASN HD21 H 7.57 0.005 2 1596 149 149 ASN HD22 H 6.81 0.005 2 1597 149 149 ASN C C 173.9 0.2 1 1598 149 149 ASN CA C 53.1 0.2 1 1599 149 149 ASN CB C 39.5 0.2 1 1600 149 149 ASN N N 118.1 0.2 1 1601 149 149 ASN ND2 N 112.5 0.2 1 1602 150 150 PHE H H 7.78 0.005 1 1603 150 150 PHE HA H 5.20 0.005 1 1604 150 150 PHE HB2 H 3.25 0.005 2 1605 150 150 PHE HB3 H 3.07 0.005 2 1606 150 150 PHE HD1 H 6.81 0.005 3 1607 150 150 PHE HE1 H 6.47 0.005 3 1608 150 150 PHE HZ H 5.71 0.005 1 1609 150 150 PHE C C 173.3 0.2 1 1610 150 150 PHE CA C 57.1 0.2 1 1611 150 150 PHE CB C 41.3 0.2 1 1612 150 150 PHE CD1 C 131.8 0.2 3 1613 150 150 PHE CE1 C 130.2 0.2 3 1614 150 150 PHE CZ C 130.0 0.2 1 1615 150 150 PHE N N 118.1 0.2 1 1616 151 151 THR H H 8.27 0.005 1 1617 151 151 THR HA H 4.83 0.005 1 1618 151 151 THR HB H 3.58 0.005 1 1619 151 151 THR HG2 H 0.86 0.005 1 1620 151 151 THR C C 172.8 0.2 1 1621 151 151 THR CA C 62.5 0.2 1 1622 151 151 THR CB C 71.0 0.2 1 1623 151 151 THR CG2 C 22.5 0.2 1 1624 151 151 THR N N 115.2 0.2 1 1625 152 152 ALA H H 9.37 0.005 1 1626 152 152 ALA HA H 5.05 0.005 1 1627 152 152 ALA HB H 0.28 0.005 1 1628 152 152 ALA C C 174.4 0.2 1 1629 152 152 ALA CA C 50.2 0.2 1 1630 152 152 ALA CB C 20.7 0.2 1 1631 152 152 ALA N N 128.7 0.2 1 1632 153 153 ILE H H 8.88 0.005 1 1633 153 153 ILE HA H 4.47 0.005 1 1634 153 153 ILE HB H 1.49 0.005 1 1635 153 153 ILE HG12 H 0.72 0.005 2 1636 153 153 ILE HG13 H 1.34 0.005 2 1637 153 153 ILE HG2 H 0.79 0.005 1 1638 153 153 ILE HD1 H 0.61 0.005 1 1639 153 153 ILE C C 174.4 0.2 1 1640 153 153 ILE CA C 60.3 0.2 1 1641 153 153 ILE CB C 40.4 0.2 1 1642 153 153 ILE CG1 C 28.2 0.2 1 1643 153 153 ILE CG2 C 17.4 0.2 1 1644 153 153 ILE CD1 C 14.6 0.2 1 1645 153 153 ILE N N 121.2 0.2 1 1646 154 154 ARG H H 9.34 0.005 1 1647 154 154 ARG HA H 5.11 0.005 1 1648 154 154 ARG HB2 H 1.95 0.005 2 1649 154 154 ARG HB3 H 1.49 0.005 2 1650 154 154 ARG HG2 H 1.41 0.005 2 1651 154 154 ARG HD2 H 2.79 0.005 2 1652 154 154 ARG HD3 H 3.01 0.005 2 1653 154 154 ARG HE H 7.95 0.005 1 1654 154 154 ARG C C 175.0 0.2 1 1655 154 154 ARG CA C 54.5 0.2 1 1656 154 154 ARG CB C 33.4 0.2 1 1657 154 154 ARG CD C 43.5 0.2 1 1658 154 154 ARG N N 128.8 0.2 1 1659 154 154 ARG NE N 87.3 0.2 1 1660 155 155 ILE H H 8.80 0.005 1 1661 155 155 ILE HA H 4.95 0.005 1 1662 155 155 ILE HB H 1.38 0.005 1 1663 155 155 ILE HG12 H 0.96 0.005 2 1664 155 155 ILE HG13 H 1.42 0.005 2 1665 155 155 ILE HG2 H 0.79 0.005 1 1666 155 155 ILE HD1 H 0.60 0.005 1 1667 155 155 ILE CA C 61.4 0.2 1 1668 155 155 ILE CB C 40.0 0.2 1 1669 155 155 ILE CG1 C 29.4 0.2 1 1670 155 155 ILE CG2 C 20.6 0.2 1 1671 155 155 ILE CD1 C 15.9 0.2 1 1672 155 155 ILE N N 126.2 0.2 1 1673 156 156 PHE H H 8.75 0.005 1 1674 156 156 PHE HA H 4.96 0.005 1 1675 156 156 PHE HB2 H 2.90 0.005 2 1676 156 156 PHE HB3 H 3.13 0.005 2 1677 156 156 PHE HD1 H 6.85 0.005 3 1678 156 156 PHE HE1 H 7.02 0.005 3 1679 156 156 PHE CA C 56.4 0.2 1 1680 156 156 PHE CB C 40.1 0.2 1 1681 156 156 PHE CD1 C 132.8 0.2 3 1682 156 156 PHE N N 122.5 0.2 1 1683 159 159 PRO HA H 4.36 0.005 1 1684 159 159 PRO HB2 H 2.26 0.005 2 1685 159 159 PRO HB3 H 1.94 0.005 2 1686 159 159 PRO HD2 H 3.72 0.005 2 1687 159 159 PRO HD3 H 3.66 0.005 2 1688 159 159 PRO C C 177.3 0.2 1 1689 159 159 PRO CA C 63.3 0.2 1 1690 159 159 PRO CB C 32.1 0.2 1 1691 160 160 GLU H H 8.48 0.005 1 1692 160 160 GLU HA H 4.16 0.005 1 1693 160 160 GLU HB2 H 1.95 0.005 2 1694 160 160 GLU HG2 H 2.24 0.005 2 1695 160 160 GLU C C 177.3 0.2 1 1696 160 160 GLU CA C 57.5 0.2 1 1697 160 160 GLU CB C 29.9 0.2 1 1698 160 160 GLU CG C 36.4 0.2 1 1699 160 160 GLU N N 121.0 0.2 1 1700 161 161 GLY H H 8.47 0.005 1 1701 161 161 GLY HA2 H 3.89 0.005 2 1702 161 161 GLY HA3 H 3.84 0.005 2 1703 161 161 GLY CA C 45.5 0.2 1 1704 161 161 GLY N N 110.5 0.2 1 1705 162 162 TRP H H 7.77 0.005 1 1706 162 162 TRP HA H 4.45 0.005 1 1707 162 162 TRP HB2 H 3.18 0.005 2 1708 162 162 TRP HB3 H 1.96 0.005 2 1709 162 162 TRP HD1 H 7.11 0.005 1 1710 162 162 TRP HE1 H 9.97 0.005 1 1711 162 162 TRP HE3 H 7.50 0.005 1 1712 162 162 TRP HZ2 H 7.41 0.005 1 1713 162 162 TRP HZ3 H 7.00 0.005 1 1714 162 162 TRP HH2 H 7.15 0.005 1 1715 162 162 TRP CA C 58.1 0.2 1 1716 162 162 TRP CB C 29.8 0.2 1 1717 162 162 TRP CD1 C 127.1 0.2 1 1718 162 162 TRP CE3 C 120.8 0.2 1 1719 162 162 TRP CZ2 C 114.5 0.2 1 1720 162 162 TRP CH2 C 124.5 0.2 1 1721 162 162 TRP N N 121.1 0.2 1 1722 162 162 TRP NE1 N 129.6 0.2 1 1723 163 163 ILE H H 7.52 0.005 9 1724 163 163 ILE HA H 3.94 0.005 1 1725 163 163 ILE HB H 1.56 0.005 1 1726 163 163 ILE HG12 H 0.98 0.005 2 1727 163 163 ILE HG13 H 1.28 0.005 2 1728 163 163 ILE HG2 H 0.73 0.005 1 1729 163 163 ILE HD1 H 0.75 0.005 1 1730 163 163 ILE CA C 60.4 0.2 1 1731 163 163 ILE CB C 39.3 0.2 1 1732 163 163 ILE CG1 C 26.8 0.2 1 1733 163 163 ILE CG2 C 17.2 0.2 1 1734 163 163 ILE CD1 C 12.9 0.2 1 1735 163 163 ILE N N 124.3 0.2 1 1736 164 164 ALA H H 7.95 0.005 9 1737 164 164 ALA HA H 4.03 0.005 1 1738 164 164 ALA HB H 1.27 0.005 1 1739 164 164 ALA C C 177.1 0.2 1 1740 164 164 ALA CA C 52.6 0.2 1 1741 164 164 ALA CB C 19.3 0.2 1 1742 164 164 ALA N N 127.9 0.2 1 1743 165 165 GLN H H 8.06 0.005 1 1744 165 165 GLN HA H 4.15 0.005 1 1745 165 165 GLN HB2 H 1.79 0.005 2 1746 165 165 GLN HB3 H 1.95 0.005 2 1747 165 165 GLN HG2 H 2.20 0.005 2 1748 165 165 GLN C C 177.4 0.2 1 1749 165 165 GLN CA C 55.7 0.2 1 1750 165 165 GLN CB C 30.0 0.2 1 1751 165 165 GLN N N 120.0 0.2 1 1752 166 166 PHE H H 8.23 0.005 1 1753 166 166 PHE C C 173.3 0.2 1 1754 166 166 PHE CA C 57.8 0.2 1 1755 166 166 PHE CB C 39.7 0.2 1 1756 166 166 PHE N N 121.6 0.2 1 1757 167 167 THR H H 7.70 0.005 1 1758 167 167 THR HA H 4.38 0.005 1 1759 167 167 THR HB H 4.23 0.005 1 1760 167 167 THR HG2 H 1.15 0.005 1 1761 167 167 THR CA C 61.6 0.2 1 1762 167 167 THR CB C 69.9 0.2 1 1763 167 167 THR CG2 C 22.0 0.2 1 1764 167 167 THR N N 117.4 0.2 1 1765 168 168 GLY H H 8.36 0.005 1 1766 168 168 GLY C C 173.8 0.2 1 1767 168 168 GLY CA C 45.3 0.2 1 1768 168 168 GLY N N 108.4 0.2 1 1769 169 169 ASP H H 8.18 0.005 1 1770 169 169 ASP HA H 4.60 0.005 1 1771 169 169 ASP HB2 H 2.67 0.005 2 1772 169 169 ASP HB3 H 2.57 0.005 2 1773 169 169 ASP C C 176.3 0.2 1 1774 169 169 ASP CA C 54.6 0.2 1 1775 169 169 ASP CB C 41.3 0.2 1 1776 169 169 ASP N N 120.4 0.2 1 1777 170 170 ASP H H 8.34 0.005 1 1778 170 170 ASP HA H 4.57 0.005 1 1779 170 170 ASP HB2 H 2.63 0.005 2 1780 170 170 ASP HB3 H 2.57 0.005 2 1781 170 170 ASP C C 176.0 0.2 1 1782 170 170 ASP CA C 54.6 0.2 1 1783 170 170 ASP CB C 40.9 0.2 1 1784 170 170 ASP N N 120.5 0.2 1 1785 171 171 ILE H H 8.19 0.005 1 1786 171 171 ILE HA H 4.13 0.005 1 1787 171 171 ILE HB H 1.87 0.005 1 1788 171 171 ILE HG12 H 1.15 0.005 2 1789 171 171 ILE HG13 H 1.44 0.005 2 1790 171 171 ILE HG2 H 0.88 0.005 1 1791 171 171 ILE HD1 H 0.84 0.005 1 1792 171 171 ILE C C 176.4 0.2 1 1793 171 171 ILE CA C 61.6 0.2 1 1794 171 171 ILE CB C 38.5 0.2 1 1795 171 171 ILE CG1 C 27.2 0.2 1 1796 171 171 ILE CG2 C 17.5 0.2 1 1797 171 171 ILE CD1 C 13.0 0.2 1 1798 171 171 ILE N N 121.4 0.2 1 1799 172 172 ALA H H 8.26 0.005 1 1800 172 172 ALA HA H 4.25 0.005 1 1801 172 172 ALA HB H 1.38 0.005 1 1802 172 172 ALA C C 176.0 0.2 1 1803 172 172 ALA CA C 53.1 0.2 1 1804 172 172 ALA CB C 19.1 0.2 1 1805 172 172 ALA N N 126.6 0.2 1 1806 173 173 SER H H 8.07 0.005 1 1807 173 173 SER HA H 3.95 0.005 1 1808 173 173 SER HB2 H 3.82 0.005 2 1809 173 173 SER HB3 H 3.75 0.005 2 1810 173 173 SER C C 175.3 0.2 1 1811 173 173 SER CA C 58.5 0.2 1 1812 173 173 SER CB C 63.7 0.2 1 1813 173 173 SER N N 114.1 0.2 1 1814 174 174 ALA H H 8.05 0.005 1 1815 174 174 ALA HA H 4.03 0.005 1 1816 174 174 ALA HB H 1.49 0.005 1 1817 174 174 ALA C C 176.1 0.2 1 1818 174 174 ALA CA C 52.4 0.2 1 1819 174 174 ALA CB C 19.5 0.2 1 1820 174 174 ALA N N 125.4 0.2 1 1821 175 175 TYR H H 7.51 0.005 1 1822 175 175 TYR HA H 4.36 0.005 1 1823 175 175 TYR HB2 H 3.06 0.005 2 1824 175 175 TYR HB3 H 2.88 0.005 2 1825 175 175 TYR HD1 H 7.15 0.005 3 1826 175 175 TYR HE1 H 6.78 0.005 3 1827 175 175 TYR CA C 58.8 0.2 1 1828 175 175 TYR CB C 39.4 0.2 1 1829 175 175 TYR CD1 C 132.0 0.2 3 1830 175 175 TYR CE1 C 118.3 0.2 3 1831 175 175 TYR N N 123.7 0.2 1 1832 176 176 PRO CA C 63.1 0.2 1 1833 176 176 PRO CB C 32.0 0.2 1 1834 177 177 ARG H H 8.32 0.005 1 1835 177 177 ARG HA H 4.28 0.005 1 1836 177 177 ARG HB2 H 1.82 0.005 2 1837 177 177 ARG HB3 H 1.76 0.005 2 1838 177 177 ARG HG2 H 1.58 0.005 2 1839 177 177 ARG HG3 H 1.40 0.005 2 1840 177 177 ARG HD2 H 3.17 0.005 2 1841 177 177 ARG HD3 H 3.30 0.005 2 1842 177 177 ARG C C 176.1 0.2 1 1843 177 177 ARG CA C 56.0 0.2 1 1844 177 177 ARG CB C 30.9 0.2 1 1845 177 177 ARG N N 121.6 0.2 1 1846 178 178 LEU H H 8.34 0.005 1 1847 178 178 LEU HA H 4.28 0.005 1 1848 178 178 LEU HB2 H 1.65 0.005 2 1849 178 178 LEU HB3 H 1.57 0.005 2 1850 178 178 LEU HG H 1.57 0.005 1 1851 178 178 LEU HD1 H 0.84 0.005 2 1852 178 178 LEU HD2 H 0.91 0.005 2 1853 178 178 LEU C C 176.0 0.2 1 1854 178 178 LEU CA C 55.3 0.2 1 1855 178 178 LEU CB C 42.3 0.2 1 1856 178 178 LEU N N 124.9 0.2 1 1857 179 179 ALA H H 7.83 0.005 1 1858 179 179 ALA HA H 4.11 0.005 1 1859 179 179 ALA HB H 1.32 0.005 1 1860 179 179 ALA CA C 53.9 0.2 1 1861 179 179 ALA CB C 20.3 0.2 1 1862 179 179 ALA N N 130.2 0.2 1 stop_ save_