data_17501 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The NMR structure of the protein NP_344798.1 reveals a CCA-adding enzyme head domain ; _BMRB_accession_number 17501 _BMRB_flat_file_name bmr17501.str _Entry_type original _Submission_date 2011-03-01 _Accession_date 2011-03-01 _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 MOHANTY BISWARANJAN . . 2 SERRANO PEDRO . . 3 GERALT MICHAEL . . 4 HORST RETO . . 5 WUTHRICH KURT . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 1197 "13C chemical shifts" 834 "15N chemical shifts" 208 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-03-25 original author . stop_ _Original_release_date 2011-03-25 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution NMR structure of the protein NP_344798.1' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 MOHANTY BISWARANJAN . . 2 SERRANO PEDRO . . 3 GERALT MICHAEL . . 4 HORST RETO . . 5 WUTHRICH KURT . . stop_ _Journal_abbreviation 'Not known' _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 NP_344798.1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label NP_344798.1 $NP_344798.1 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_NP_344798.1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common NP_344798.1 _Molecular_mass 22835.953 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 191 _Mol_residue_sequence ; GMNTVKNKQEILEAFRESPD MMAILTIIRDLGLKDSWLAA GSVRNFIWNLLSDKSPFDHE TDIDVIFFDPDFSYEETLLL EKKLREDFPQYQWELKNQVY MHQHSPHTASYTSSRDAMSK YPERCTAVGLRLNEELDFEL YVPYGLEDILNFQVRPTPHF LENEDRMELYQTRLSKKNWQ EKWKNLIFKNT ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 MET 3 ASN 4 THR 5 VAL 6 LYS 7 ASN 8 LYS 9 GLN 10 GLU 11 ILE 12 LEU 13 GLU 14 ALA 15 PHE 16 ARG 17 GLU 18 SER 19 PRO 20 ASP 21 MET 22 MET 23 ALA 24 ILE 25 LEU 26 THR 27 ILE 28 ILE 29 ARG 30 ASP 31 LEU 32 GLY 33 LEU 34 LYS 35 ASP 36 SER 37 TRP 38 LEU 39 ALA 40 ALA 41 GLY 42 SER 43 VAL 44 ARG 45 ASN 46 PHE 47 ILE 48 TRP 49 ASN 50 LEU 51 LEU 52 SER 53 ASP 54 LYS 55 SER 56 PRO 57 PHE 58 ASP 59 HIS 60 GLU 61 THR 62 ASP 63 ILE 64 ASP 65 VAL 66 ILE 67 PHE 68 PHE 69 ASP 70 PRO 71 ASP 72 PHE 73 SER 74 TYR 75 GLU 76 GLU 77 THR 78 LEU 79 LEU 80 LEU 81 GLU 82 LYS 83 LYS 84 LEU 85 ARG 86 GLU 87 ASP 88 PHE 89 PRO 90 GLN 91 TYR 92 GLN 93 TRP 94 GLU 95 LEU 96 LYS 97 ASN 98 GLN 99 VAL 100 TYR 101 MET 102 HIS 103 GLN 104 HIS 105 SER 106 PRO 107 HIS 108 THR 109 ALA 110 SER 111 TYR 112 THR 113 SER 114 SER 115 ARG 116 ASP 117 ALA 118 MET 119 SER 120 LYS 121 TYR 122 PRO 123 GLU 124 ARG 125 CYS 126 THR 127 ALA 128 VAL 129 GLY 130 LEU 131 ARG 132 LEU 133 ASN 134 GLU 135 GLU 136 LEU 137 ASP 138 PHE 139 GLU 140 LEU 141 TYR 142 VAL 143 PRO 144 TYR 145 GLY 146 LEU 147 GLU 148 ASP 149 ILE 150 LEU 151 ASN 152 PHE 153 GLN 154 VAL 155 ARG 156 PRO 157 THR 158 PRO 159 HIS 160 PHE 161 LEU 162 GLU 163 ASN 164 GLU 165 ASP 166 ARG 167 MET 168 GLU 169 LEU 170 TYR 171 GLN 172 THR 173 ARG 174 LEU 175 SER 176 LYS 177 LYS 178 ASN 179 TRP 180 GLN 181 GLU 182 LYS 183 TRP 184 LYS 185 ASN 186 LEU 187 ILE 188 PHE 189 LYS 190 ASN 191 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-22 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 PDB 2LA3 "The Nmr Structure Of The Protein Np_344798.1 Reveals A Cca-Adding Enzyme Head Domain" 100.00 191 100.00 100.00 9.12e-139 EMBL CAR68108 "conserved hypothetical protein [Streptococcus pneumoniae ATCC 700669]" 99.48 190 97.89 98.42 6.54e-135 EMBL CBW33875 "conserved hypothetical protein [Streptococcus pneumoniae INV200]" 99.48 190 97.89 98.95 1.44e-134 EMBL CBW35903 "conserved hypothetical protein [Streptococcus pneumoniae INV104]" 99.48 190 97.89 98.42 6.54e-135 EMBL CEO61672 "prolyl-tRNA synthetase [Streptococcus pneumoniae]" 73.82 141 97.87 98.58 2.99e-97 EMBL CEO63344 "prolyl-tRNA synthetase [Streptococcus pneumoniae]" 73.82 141 97.87 98.58 2.99e-97 GB AAK74438 "conserved hypothetical protein [Streptococcus pneumoniae TIGR4]" 99.48 190 100.00 100.00 1.28e-137 GB AAK99043 "Hypothetical protein spr0239 [Streptococcus pneumoniae R6]" 99.48 190 98.42 99.47 1.69e-135 GB ABJ54676 "conserved hypothetical protein [Streptococcus pneumoniae D39]" 99.48 190 98.42 99.47 1.69e-135 GB ACO17445 "conserved hypothetical protein [Streptococcus pneumoniae 70585]" 99.48 190 97.89 98.42 6.54e-135 GB ACO19518 "conserved hypothetical protein [Streptococcus pneumoniae JJA]" 99.48 190 97.89 98.42 6.54e-135 REF NP_357833 "hypothetical protein spr0239 [Streptococcus pneumoniae R6]" 99.48 190 98.42 99.47 1.69e-135 REF WP_001098892 "hypothetical protein [Streptococcus pneumoniae]" 99.48 190 98.42 98.95 1.46e-135 REF WP_001098893 "hypothetical protein [Streptococcus pneumoniae]" 99.48 190 98.95 99.47 3.94e-136 REF WP_001098894 "hypothetical protein [Streptococcus pneumoniae]" 99.48 190 97.37 97.89 1.37e-133 REF WP_001098895 "hypothetical protein [Streptococcus pneumoniae]" 99.48 190 97.89 98.42 6.54e-135 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $NP_344798.1 'Streptococcus pneumoniae TIGR4' 170187 Bacteria . Streptococcus pneumoniae 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 $NP_344798.1 'recombinant technology' . Escherichia coli . PSpeedET stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '50mM sodium chloride, 20mM sodium phosphate, 4.5mM sodium azide, 1.2mM [U-98% 13C; U-98% 15N] NP_344798.1' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $NP_344798.1 1.2 mM '[U-98% 13C; U-98% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' 'sodium azide' 4.5 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details 'Torsional angle dynamics' save_ save_UNIO _Saveframe_category software _Name UNIO _Version 2.0.0 loop_ _Vendor _Address _Electronic_address 'Herrmann and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'noe assignment' 'peak picking' 'structure solution' stop_ _Details 'NMR data analysis for protein structure determination' save_ save_CARA _Saveframe_category software _Name CARA _Version 1.5.3 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details 'chemical shift assignment' save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task 'data collection' processing stop_ _Details 'Acquisition and Processing' save_ save_OPALp _Saveframe_category software _Name OPALp _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Koradi,Billeter and Guntert' . . stop_ loop_ _Task 'energy refinement' stop_ _Details 'molecular dynamics' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_4D_APSY_-_HACANH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '4D APSY - HACANH' _Sample_label $sample_1 save_ save_5D_APSY_-_HACACONH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '5D APSY - HACACONH' _Sample_label $sample_1 save_ save_5D_APSY_-_CBCACONH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '5D APSY - CBCACONH' _Sample_label $sample_1 save_ save_15N_resolved_[1H,1H]-NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '15N resolved [1H,1H]-NOESY' _Sample_label $sample_1 save_ save_13Cali_resolved_[1H,1H]-NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '13Cali resolved [1H,1H]-NOESY' _Sample_label $sample_1 save_ save_13Caro_resolved_[1H,1H]-NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '13Caro resolved [1H,1H]-NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.113 . M pH 6.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '4D APSY - HACANH' '5D APSY - HACACONH' '5D APSY - CBCACONH' '15N resolved [1H,1H]-NOESY' '13Cali resolved [1H,1H]-NOESY' '13Caro resolved [1H,1H]-NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name NP_344798.1 _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 HA2 H 3.894 0.025 2 2 1 1 GLY HA3 H 3.894 0.025 2 3 1 1 GLY CA C 43.554 0.13 1 4 2 2 MET HA H 4.519 0.025 1 5 2 2 MET HB2 H 2.112 0.025 2 6 2 2 MET HB3 H 2.027 0.025 2 7 2 2 MET HE H 2.099 0.025 1 8 2 2 MET C C 176.449 0.13 1 9 2 2 MET CA C 55.892 0.13 1 10 2 2 MET CB C 33.170 0.13 1 11 2 2 MET CE C 17.227 0.13 1 12 3 3 ASN H H 8.707 0.025 1 13 3 3 ASN HA H 4.811 0.025 1 14 3 3 ASN HB2 H 2.878 0.025 2 15 3 3 ASN HB3 H 2.814 0.025 2 16 3 3 ASN HD21 H 7.682 0.025 2 17 3 3 ASN HD22 H 6.954 0.025 2 18 3 3 ASN C C 175.599 0.13 1 19 3 3 ASN CA C 53.408 0.13 1 20 3 3 ASN CB C 39.118 0.13 1 21 3 3 ASN N N 119.720 0.12 1 22 3 3 ASN ND2 N 113.333 0.12 1 23 4 4 THR H H 8.159 0.025 1 24 4 4 THR HA H 4.337 0.025 1 25 4 4 THR HB H 4.226 0.025 1 26 4 4 THR HG2 H 1.232 0.025 1 27 4 4 THR C C 174.734 0.13 1 28 4 4 THR CA C 62.297 0.13 1 29 4 4 THR CB C 69.699 0.13 1 30 4 4 THR CG2 C 22.017 0.13 1 31 4 4 THR N N 115.198 0.12 1 32 5 5 VAL H H 8.080 0.025 1 33 5 5 VAL HA H 4.207 0.025 1 34 5 5 VAL HB H 2.047 0.025 1 35 5 5 VAL HG1 H 0.932 0.025 2 36 5 5 VAL HG2 H 0.952 0.025 2 37 5 5 VAL C C 176.331 0.13 1 38 5 5 VAL CA C 62.389 0.13 1 39 5 5 VAL CB C 33.162 0.13 1 40 5 5 VAL CG1 C 21.850 0.13 2 41 5 5 VAL CG2 C 20.863 0.13 2 42 5 5 VAL N N 121.955 0.12 1 43 6 6 LYS H H 8.150 0.025 1 44 6 6 LYS HA H 4.529 0.025 1 45 6 6 LYS HB2 H 1.741 0.025 2 46 6 6 LYS HB3 H 1.657 0.025 2 47 6 6 LYS HG2 H 1.404 0.025 2 48 6 6 LYS HG3 H 1.404 0.025 2 49 6 6 LYS HD2 H 1.542 0.025 2 50 6 6 LYS HD3 H 1.542 0.025 2 51 6 6 LYS HE2 H 2.944 0.025 2 52 6 6 LYS HE3 H 2.944 0.025 2 53 6 6 LYS C C 175.859 0.13 1 54 6 6 LYS CA C 55.669 0.13 1 55 6 6 LYS CB C 35.017 0.13 1 56 6 6 LYS CG C 25.116 0.13 1 57 6 6 LYS CD C 29.275 0.13 1 58 6 6 LYS CE C 42.315 0.13 1 59 6 6 LYS N N 122.917 0.12 1 60 7 7 ASN H H 8.316 0.025 1 61 7 7 ASN HA H 4.740 0.025 1 62 7 7 ASN HB2 H 3.089 0.025 2 63 7 7 ASN HB3 H 2.899 0.025 2 64 7 7 ASN HD21 H 7.512 0.025 2 65 7 7 ASN HD22 H 6.875 0.025 2 66 7 7 ASN C C 175.603 0.13 1 67 7 7 ASN CA C 51.701 0.13 1 68 7 7 ASN CB C 40.173 0.13 1 69 7 7 ASN N N 117.298 0.12 1 70 7 7 ASN ND2 N 112.337 0.12 1 71 8 8 LYS H H 8.644 0.025 1 72 8 8 LYS HA H 3.613 0.025 1 73 8 8 LYS HB2 H 1.824 0.025 2 74 8 8 LYS HB3 H 1.824 0.025 2 75 8 8 LYS HG2 H 1.319 0.025 2 76 8 8 LYS HG3 H 1.252 0.025 2 77 8 8 LYS HD2 H 1.740 0.025 2 78 8 8 LYS HD3 H 1.740 0.025 2 79 8 8 LYS HE2 H 2.942 0.025 2 80 8 8 LYS HE3 H 2.942 0.025 2 81 8 8 LYS C C 177.427 0.13 1 82 8 8 LYS CA C 60.627 0.13 1 83 8 8 LYS CB C 32.632 0.13 1 84 8 8 LYS CG C 25.108 0.13 1 85 8 8 LYS CD C 29.834 0.13 1 86 8 8 LYS CE C 43.618 0.13 1 87 8 8 LYS N N 118.813 0.12 1 88 9 9 GLN H H 8.318 0.025 1 89 9 9 GLN HA H 3.959 0.025 1 90 9 9 GLN HB2 H 2.197 0.025 2 91 9 9 GLN HB3 H 2.102 0.025 2 92 9 9 GLN HG2 H 2.465 0.025 2 93 9 9 GLN HG3 H 2.489 0.025 2 94 9 9 GLN HE21 H 6.918 0.025 2 95 9 9 GLN HE22 H 7.761 0.025 2 96 9 9 GLN C C 179.119 0.13 1 97 9 9 GLN CA C 59.579 0.13 1 98 9 9 GLN CB C 27.904 0.13 1 99 9 9 GLN CG C 34.026 0.13 1 100 9 9 GLN N N 117.655 0.12 1 101 9 9 GLN NE2 N 112.550 0.12 1 102 10 10 GLU H H 8.211 0.025 1 103 10 10 GLU HA H 4.052 0.025 1 104 10 10 GLU HB2 H 2.240 0.025 2 105 10 10 GLU HB3 H 2.009 0.025 2 106 10 10 GLU HG2 H 2.335 0.025 2 107 10 10 GLU HG3 H 2.553 0.025 2 108 10 10 GLU C C 180.346 0.13 1 109 10 10 GLU CA C 59.200 0.13 1 110 10 10 GLU CB C 30.239 0.13 1 111 10 10 GLU CG C 37.308 0.13 1 112 10 10 GLU N N 118.882 0.12 1 113 11 11 ILE H H 7.935 0.025 1 114 11 11 ILE HA H 3.439 0.025 1 115 11 11 ILE HB H 1.913 0.025 1 116 11 11 ILE HG12 H 0.935 0.025 2 117 11 11 ILE HG13 H 1.554 0.025 2 118 11 11 ILE HG2 H 0.544 0.025 1 119 11 11 ILE HD1 H 0.661 0.025 1 120 11 11 ILE C C 176.917 0.13 1 121 11 11 ILE CA C 64.593 0.13 1 122 11 11 ILE CB C 37.190 0.13 1 123 11 11 ILE CG1 C 29.590 0.13 1 124 11 11 ILE CG2 C 17.882 0.13 1 125 11 11 ILE CD1 C 13.729 0.13 1 126 11 11 ILE N N 121.647 0.12 1 127 12 12 LEU H H 8.131 0.025 1 128 12 12 LEU HA H 3.806 0.025 1 129 12 12 LEU HB2 H 1.491 0.025 2 130 12 12 LEU HB3 H 1.976 0.025 2 131 12 12 LEU HG H 1.857 0.025 1 132 12 12 LEU HD1 H 0.970 0.025 2 133 12 12 LEU HD2 H 0.626 0.025 2 134 12 12 LEU C C 179.992 0.13 1 135 12 12 LEU CA C 58.183 0.13 1 136 12 12 LEU CB C 40.490 0.13 1 137 12 12 LEU CG C 26.994 0.13 1 138 12 12 LEU CD1 C 25.931 0.13 2 139 12 12 LEU CD2 C 22.350 0.13 2 140 12 12 LEU N N 118.165 0.12 1 141 13 13 GLU H H 7.947 0.025 1 142 13 13 GLU HA H 4.112 0.025 1 143 13 13 GLU HB2 H 2.085 0.025 2 144 13 13 GLU HB3 H 2.146 0.025 2 145 13 13 GLU HG2 H 2.500 0.025 2 146 13 13 GLU HG3 H 2.445 0.025 2 147 13 13 GLU C C 178.711 0.13 1 148 13 13 GLU CA C 58.860 0.13 1 149 13 13 GLU CB C 28.983 0.13 1 150 13 13 GLU CG C 35.940 0.13 1 151 13 13 GLU N N 117.629 0.12 1 152 14 14 ALA H H 7.516 0.025 1 153 14 14 ALA HA H 4.227 0.025 1 154 14 14 ALA HB H 1.610 0.025 1 155 14 14 ALA C C 182.087 0.13 1 156 14 14 ALA CA C 55.116 0.13 1 157 14 14 ALA CB C 19.325 0.13 1 158 14 14 ALA N N 121.217 0.12 1 159 15 15 PHE H H 7.771 0.025 1 160 15 15 PHE HA H 4.104 0.025 1 161 15 15 PHE HB2 H 3.002 0.025 2 162 15 15 PHE HB3 H 2.455 0.025 2 163 15 15 PHE HD1 H 7.241 0.025 3 164 15 15 PHE HD2 H 7.241 0.025 3 165 15 15 PHE HE1 H 7.236 0.025 3 166 15 15 PHE HE2 H 7.236 0.025 3 167 15 15 PHE C C 177.899 0.13 1 168 15 15 PHE CA C 60.476 0.13 1 169 15 15 PHE CB C 38.663 0.13 1 170 15 15 PHE CD1 C 130.015 0.13 3 171 15 15 PHE CD2 C 130.015 0.13 3 172 15 15 PHE CE1 C 131.730 0.13 3 173 15 15 PHE CE2 C 131.730 0.13 3 174 15 15 PHE N N 117.497 0.12 1 175 16 16 ARG H H 7.669 0.025 1 176 16 16 ARG HA H 4.688 0.025 1 177 16 16 ARG HB2 H 2.145 0.025 2 178 16 16 ARG HB3 H 2.145 0.025 2 179 16 16 ARG HG2 H 1.882 0.025 2 180 16 16 ARG HG3 H 1.957 0.025 2 181 16 16 ARG HD2 H 3.328 0.025 2 182 16 16 ARG HD3 H 3.380 0.025 2 183 16 16 ARG HE H 7.574 0.025 1 184 16 16 ARG C C 178.628 0.13 1 185 16 16 ARG CA C 58.277 0.13 1 186 16 16 ARG CB C 30.751 0.13 1 187 16 16 ARG CG C 28.066 0.13 1 188 16 16 ARG CD C 43.372 0.13 1 189 16 16 ARG N N 116.207 0.12 1 190 16 16 ARG NE N 84.438 0.12 1 191 17 17 GLU H H 7.661 0.025 1 192 17 17 GLU HA H 4.263 0.025 1 193 17 17 GLU HB2 H 2.064 0.025 2 194 17 17 GLU HB3 H 2.378 0.025 2 195 17 17 GLU HG2 H 2.425 0.025 2 196 17 17 GLU HG3 H 2.636 0.025 2 197 17 17 GLU C C 176.284 0.13 1 198 17 17 GLU CA C 56.131 0.13 1 199 17 17 GLU CB C 30.034 0.13 1 200 17 17 GLU CG C 36.296 0.13 1 201 17 17 GLU N N 115.237 0.12 1 202 18 18 SER H H 7.525 0.025 1 203 18 18 SER HA H 5.277 0.025 1 204 18 18 SER HB2 H 4.284 0.025 2 205 18 18 SER HB3 H 4.412 0.025 2 206 18 18 SER CA C 53.638 0.13 1 207 18 18 SER CB C 63.727 0.13 1 208 18 18 SER N N 116.291 0.12 1 209 19 19 PRO HA H 4.332 0.025 1 210 19 19 PRO HB2 H 2.393 0.025 2 211 19 19 PRO HB3 H 1.993 0.025 2 212 19 19 PRO HG2 H 2.171 0.025 2 213 19 19 PRO HG3 H 2.108 0.025 2 214 19 19 PRO HD2 H 4.215 0.025 2 215 19 19 PRO HD3 H 4.341 0.025 2 216 19 19 PRO C C 180.631 0.13 1 217 19 19 PRO CA C 64.635 0.13 1 218 19 19 PRO CB C 32.186 0.13 1 219 19 19 PRO CG C 27.641 0.13 1 220 19 19 PRO CD C 51.565 0.13 1 221 20 20 ASP H H 7.372 0.025 1 222 20 20 ASP HA H 4.303 0.025 1 223 20 20 ASP HB2 H 1.241 0.025 2 224 20 20 ASP HB3 H 1.241 0.025 2 225 20 20 ASP CA C 57.699 0.13 1 226 20 20 ASP CB C 41.258 0.13 1 227 20 20 ASP N N 114.712 0.12 1 228 21 21 MET H H 7.810 0.025 1 229 21 21 MET HA H 4.149 0.025 1 230 21 21 MET HB2 H 2.178 0.025 2 231 21 21 MET HB3 H 2.085 0.025 2 232 21 21 MET HG2 H 2.174 0.025 2 233 21 21 MET HG3 H 2.174 0.025 2 234 21 21 MET HE H 1.506 0.025 1 235 21 21 MET CA C 57.308 0.13 1 236 21 21 MET CB C 31.600 0.13 1 237 21 21 MET CG C 33.204 0.13 1 238 21 21 MET CE C 17.493 0.13 1 239 21 21 MET N N 117.503 0.12 1 240 22 22 MET H H 8.143 0.025 1 241 22 22 MET HA H 4.574 0.025 1 242 22 22 MET HB2 H 2.036 0.025 2 243 22 22 MET HB3 H 2.036 0.025 2 244 22 22 MET HG2 H 3.028 0.025 2 245 22 22 MET HG3 H 2.811 0.025 2 246 22 22 MET HE H 1.913 0.025 1 247 22 22 MET C C 180.464 0.13 1 248 22 22 MET CA C 56.227 0.13 1 249 22 22 MET CB C 29.162 0.13 1 250 22 22 MET CG C 32.492 0.13 1 251 22 22 MET CE C 15.398 0.13 1 252 22 22 MET N N 114.780 0.12 1 253 23 23 ALA H H 8.093 0.025 1 254 23 23 ALA HA H 4.121 0.025 1 255 23 23 ALA HB H 1.601 0.025 1 256 23 23 ALA C C 180.689 0.13 1 257 23 23 ALA CA C 55.557 0.13 1 258 23 23 ALA CB C 17.980 0.13 1 259 23 23 ALA N N 124.842 0.12 1 260 24 24 ILE H H 8.302 0.025 1 261 24 24 ILE HA H 3.540 0.025 1 262 24 24 ILE HB H 1.685 0.025 1 263 24 24 ILE HG12 H 0.215 0.025 2 264 24 24 ILE HG13 H 1.131 0.025 2 265 24 24 ILE HG2 H 0.695 0.025 1 266 24 24 ILE HD1 H -0.057 0.025 1 267 24 24 ILE C C 178.222 0.13 1 268 24 24 ILE CA C 65.778 0.13 1 269 24 24 ILE CB C 38.544 0.13 1 270 24 24 ILE CG1 C 29.948 0.13 1 271 24 24 ILE CG2 C 18.776 0.13 1 272 24 24 ILE CD1 C 14.699 0.13 1 273 24 24 ILE N N 119.156 0.12 1 274 25 25 LEU H H 8.655 0.025 1 275 25 25 LEU HA H 3.980 0.025 1 276 25 25 LEU HB2 H 1.319 0.025 2 277 25 25 LEU HB3 H 1.886 0.025 2 278 25 25 LEU HG H 1.865 0.025 1 279 25 25 LEU HD1 H 0.810 0.025 2 280 25 25 LEU HD2 H 0.746 0.025 2 281 25 25 LEU C C 180.835 0.13 1 282 25 25 LEU CA C 58.030 0.13 1 283 25 25 LEU CB C 42.332 0.13 1 284 25 25 LEU CG C 26.952 0.13 1 285 25 25 LEU CD1 C 26.296 0.13 2 286 25 25 LEU CD2 C 24.041 0.13 2 287 25 25 LEU N N 117.715 0.12 1 288 26 26 THR H H 7.871 0.025 1 289 26 26 THR HA H 3.643 0.025 1 290 26 26 THR HB H 4.318 0.025 1 291 26 26 THR HG2 H 1.159 0.025 1 292 26 26 THR C C 175.417 0.13 1 293 26 26 THR CA C 67.584 0.13 1 294 26 26 THR CB C 68.699 0.13 1 295 26 26 THR CG2 C 21.122 0.13 1 296 26 26 THR N N 117.831 0.12 1 297 27 27 ILE H H 8.160 0.025 1 298 27 27 ILE HA H 3.498 0.025 1 299 27 27 ILE HB H 1.887 0.025 1 300 27 27 ILE HG12 H 1.530 0.025 2 301 27 27 ILE HG13 H 0.395 0.025 2 302 27 27 ILE HG2 H 0.326 0.025 1 303 27 27 ILE HD1 H 0.296 0.025 1 304 27 27 ILE C C 179.352 0.13 1 305 27 27 ILE CA C 65.624 0.13 1 306 27 27 ILE CB C 38.603 0.13 1 307 27 27 ILE CG1 C 29.975 0.13 1 308 27 27 ILE CG2 C 17.617 0.13 1 309 27 27 ILE CD1 C 13.586 0.13 1 310 27 27 ILE N N 123.913 0.12 1 311 28 28 ILE H H 8.396 0.025 1 312 28 28 ILE HA H 3.382 0.025 1 313 28 28 ILE HB H 1.757 0.025 1 314 28 28 ILE HG12 H 2.197 0.025 2 315 28 28 ILE HG13 H 0.959 0.025 2 316 28 28 ILE HG2 H 0.970 0.025 1 317 28 28 ILE HD1 H 0.787 0.025 1 318 28 28 ILE C C 179.486 0.13 1 319 28 28 ILE CA C 65.800 0.13 1 320 28 28 ILE CB C 39.092 0.13 1 321 28 28 ILE CG1 C 28.887 0.13 1 322 28 28 ILE CG2 C 17.683 0.13 1 323 28 28 ILE CD1 C 16.422 0.13 1 324 28 28 ILE N N 116.419 0.12 1 325 29 29 ARG H H 7.937 0.025 1 326 29 29 ARG HA H 3.962 0.025 1 327 29 29 ARG HB2 H 1.939 0.025 2 328 29 29 ARG HB3 H 1.939 0.025 2 329 29 29 ARG HG2 H 1.444 0.025 2 330 29 29 ARG HG3 H 1.746 0.025 2 331 29 29 ARG HD2 H 2.933 0.025 2 332 29 29 ARG HD3 H 2.806 0.025 2 333 29 29 ARG HE H 6.983 0.025 1 334 29 29 ARG C C 179.763 0.13 1 335 29 29 ARG CA C 59.496 0.13 1 336 29 29 ARG CB C 29.583 0.13 1 337 29 29 ARG CG C 26.770 0.13 1 338 29 29 ARG CD C 43.569 0.13 1 339 29 29 ARG N N 122.023 0.12 1 340 29 29 ARG NE N 84.656 0.12 1 341 30 30 ASP H H 8.312 0.025 1 342 30 30 ASP HA H 4.402 0.025 1 343 30 30 ASP HB2 H 2.804 0.025 2 344 30 30 ASP HB3 H 2.691 0.025 2 345 30 30 ASP C C 178.074 0.13 1 346 30 30 ASP CA C 56.098 0.13 1 347 30 30 ASP CB C 40.082 0.13 1 348 30 30 ASP N N 119.454 0.12 1 349 31 31 LEU H H 7.724 0.025 1 350 31 31 LEU HA H 4.025 0.025 1 351 31 31 LEU HB2 H 1.895 0.025 2 352 31 31 LEU HB3 H 1.217 0.025 2 353 31 31 LEU HG H 2.091 0.025 1 354 31 31 LEU HD1 H 0.718 0.025 2 355 31 31 LEU HD2 H 0.670 0.025 2 356 31 31 LEU C C 179.308 0.13 1 357 31 31 LEU CA C 56.793 0.13 1 358 31 31 LEU CB C 42.898 0.13 1 359 31 31 LEU CG C 25.614 0.13 1 360 31 31 LEU CD1 C 22.662 0.13 2 361 31 31 LEU CD2 C 25.689 0.13 2 362 31 31 LEU N N 120.366 0.12 1 363 32 32 GLY H H 7.414 0.025 1 364 32 32 GLY HA2 H 3.743 0.025 2 365 32 32 GLY HA3 H 3.811 0.025 2 366 32 32 GLY C C 175.481 0.13 1 367 32 32 GLY CA C 47.166 0.13 1 368 32 32 GLY N N 104.257 0.12 1 369 33 33 LEU H H 8.504 0.025 1 370 33 33 LEU HA H 4.177 0.025 1 371 33 33 LEU HB2 H 0.761 0.025 2 372 33 33 LEU HB3 H 1.209 0.025 2 373 33 33 LEU HG H 1.098 0.025 1 374 33 33 LEU HD1 H -0.136 0.025 2 375 33 33 LEU HD2 H -0.241 0.025 2 376 33 33 LEU CA C 52.995 0.13 1 377 33 33 LEU CB C 42.292 0.13 1 378 33 33 LEU CG C 25.650 0.13 1 379 33 33 LEU CD1 C 20.620 0.13 2 380 33 33 LEU CD2 C 24.630 0.13 2 381 33 33 LEU N N 120.556 0.12 1 382 34 34 LYS H H 9.116 0.025 1 383 34 34 LYS HA H 4.068 0.025 1 384 34 34 LYS HB2 H 2.010 0.025 2 385 34 34 LYS HB3 H 1.965 0.025 2 386 34 34 LYS HG2 H 1.500 0.025 2 387 34 34 LYS HG3 H 1.752 0.025 2 388 34 34 LYS HD2 H 1.691 0.025 2 389 34 34 LYS HD3 H 1.892 0.025 2 390 34 34 LYS HE2 H 3.140 0.025 2 391 34 34 LYS HE3 H 3.140 0.025 2 392 34 34 LYS C C 176.269 0.13 1 393 34 34 LYS CA C 57.803 0.13 1 394 34 34 LYS CB C 33.994 0.13 1 395 34 34 LYS CG C 26.434 0.13 1 396 34 34 LYS CD C 30.148 0.13 1 397 34 34 LYS CE C 42.703 0.13 1 398 34 34 LYS N N 123.552 0.12 1 399 35 35 ASP H H 8.827 0.025 1 400 35 35 ASP HA H 4.218 0.025 1 401 35 35 ASP HB2 H 2.506 0.025 2 402 35 35 ASP HB3 H 3.643 0.025 2 403 35 35 ASP C C 175.271 0.13 1 404 35 35 ASP CA C 53.827 0.13 1 405 35 35 ASP CB C 40.220 0.13 1 406 35 35 ASP N N 122.628 0.12 1 407 36 36 SER H H 7.987 0.025 1 408 36 36 SER HA H 5.954 0.025 1 409 36 36 SER HB2 H 3.627 0.025 2 410 36 36 SER HB3 H 3.561 0.025 2 411 36 36 SER C C 175.342 0.13 1 412 36 36 SER CA C 56.142 0.13 1 413 36 36 SER CB C 66.761 0.13 1 414 36 36 SER N N 113.241 0.12 1 415 37 37 TRP H H 8.927 0.025 1 416 37 37 TRP HA H 4.529 0.025 1 417 37 37 TRP HB2 H 3.262 0.025 2 418 37 37 TRP HB3 H 2.622 0.025 2 419 37 37 TRP HD1 H 7.027 0.025 1 420 37 37 TRP HE1 H 9.632 0.025 1 421 37 37 TRP HE3 H 7.312 0.025 1 422 37 37 TRP HZ2 H 6.909 0.025 1 423 37 37 TRP HZ3 H 7.237 0.025 1 424 37 37 TRP HH2 H 6.811 0.025 1 425 37 37 TRP C C 175.291 0.13 1 426 37 37 TRP CA C 56.875 0.13 1 427 37 37 TRP CB C 33.431 0.13 1 428 37 37 TRP CD1 C 127.468 0.13 1 429 37 37 TRP CZ2 C 113.565 0.13 1 430 37 37 TRP CZ3 C 118.707 0.13 1 431 37 37 TRP CH2 C 122.614 0.13 1 432 37 37 TRP N N 118.273 0.12 1 433 37 37 TRP NE1 N 128.809 0.12 1 434 38 38 LEU H H 8.990 0.025 1 435 38 38 LEU HA H 5.062 0.025 1 436 38 38 LEU HB2 H 2.039 0.025 2 437 38 38 LEU HB3 H 1.153 0.025 2 438 38 38 LEU HG H 1.360 0.025 1 439 38 38 LEU HD1 H 0.680 0.025 2 440 38 38 LEU HD2 H 0.982 0.025 2 441 38 38 LEU CA C 54.878 0.13 1 442 38 38 LEU CB C 43.413 0.13 1 443 38 38 LEU CG C 27.490 0.13 1 444 38 38 LEU CD1 C 27.770 0.13 2 445 38 38 LEU CD2 C 25.168 0.13 2 446 38 38 LEU N N 122.812 0.12 1 447 39 39 ALA H H 9.014 0.025 1 448 39 39 ALA HA H 5.619 0.025 1 449 39 39 ALA HB H 1.575 0.025 1 450 39 39 ALA CA C 51.118 0.13 1 451 39 39 ALA CB C 26.069 0.13 1 452 39 39 ALA N N 129.381 0.12 1 453 40 40 ALA H H 8.380 0.025 1 454 40 40 ALA HA H 4.529 0.025 1 455 40 40 ALA HB H 1.370 0.025 1 456 40 40 ALA CA C 52.808 0.13 1 457 40 40 ALA CB C 17.587 0.13 1 458 40 40 ALA N N 115.857 0.12 1 459 41 41 GLY H H 8.603 0.025 1 460 41 41 GLY HA2 H 4.037 0.025 2 461 41 41 GLY HA3 H 3.286 0.025 2 462 41 41 GLY C C 171.649 0.13 1 463 41 41 GLY CA C 48.000 0.13 1 464 41 41 GLY N N 110.138 0.12 1 465 42 42 SER H H 8.406 0.025 1 466 42 42 SER HA H 4.164 0.025 1 467 42 42 SER HB2 H 3.753 0.025 2 468 42 42 SER HB3 H 3.877 0.025 2 469 42 42 SER C C 175.136 0.13 1 470 42 42 SER CA C 62.270 0.13 1 471 42 42 SER CB C 63.859 0.13 1 472 42 42 SER N N 113.712 0.12 1 473 43 43 VAL H H 7.025 0.025 1 474 43 43 VAL HA H 3.595 0.025 1 475 43 43 VAL HB H 1.824 0.025 1 476 43 43 VAL HG1 H 0.546 0.025 2 477 43 43 VAL HG2 H 0.660 0.025 2 478 43 43 VAL C C 176.478 0.13 1 479 43 43 VAL CA C 64.820 0.13 1 480 43 43 VAL CB C 32.779 0.13 1 481 43 43 VAL CG1 C 22.275 0.13 2 482 43 43 VAL CG2 C 22.063 0.13 2 483 43 43 VAL N N 117.488 0.12 1 484 44 44 ARG H H 7.821 0.025 1 485 44 44 ARG HA H 3.024 0.025 1 486 44 44 ARG HB2 H 0.921 0.025 2 487 44 44 ARG HB3 H 1.320 0.025 2 488 44 44 ARG HG2 H 0.232 0.025 2 489 44 44 ARG HG3 H -1.298 0.025 2 490 44 44 ARG HD2 H 1.862 0.025 2 491 44 44 ARG HD3 H 1.814 0.025 2 492 44 44 ARG C C 176.199 0.13 1 493 44 44 ARG CA C 59.404 0.13 1 494 44 44 ARG CB C 31.085 0.13 1 495 44 44 ARG CG C 25.029 0.13 1 496 44 44 ARG CD C 43.746 0.13 1 497 44 44 ARG N N 120.015 0.12 1 498 45 45 ASN H H 8.722 0.025 1 499 45 45 ASN HA H 3.750 0.025 1 500 45 45 ASN HB2 H 3.008 0.025 2 501 45 45 ASN HB3 H 2.933 0.025 2 502 45 45 ASN HD21 H 7.406 0.025 2 503 45 45 ASN HD22 H 7.000 0.025 2 504 45 45 ASN CA C 55.396 0.13 1 505 45 45 ASN CB C 37.069 0.13 1 506 45 45 ASN N N 114.827 0.12 1 507 45 45 ASN ND2 N 107.618 0.12 1 508 46 46 PHE H H 6.529 0.025 1 509 46 46 PHE HA H 4.595 0.025 1 510 46 46 PHE HB2 H 3.415 0.025 2 511 46 46 PHE HB3 H 3.122 0.025 2 512 46 46 PHE HD1 H 6.592 0.025 3 513 46 46 PHE HD2 H 6.592 0.025 3 514 46 46 PHE HE1 H 6.433 0.025 3 515 46 46 PHE HE2 H 6.433 0.025 3 516 46 46 PHE HZ H 6.773 0.025 1 517 46 46 PHE CA C 59.971 0.13 1 518 46 46 PHE CB C 39.396 0.13 1 519 46 46 PHE CD1 C 130.364 0.13 3 520 46 46 PHE CD2 C 130.364 0.13 3 521 46 46 PHE CE1 C 131.261 0.13 3 522 46 46 PHE CE2 C 131.261 0.13 3 523 46 46 PHE CZ C 128.732 0.13 1 524 46 46 PHE N N 118.906 0.12 1 525 47 47 ILE H H 7.491 0.025 1 526 47 47 ILE HA H 3.502 0.025 1 527 47 47 ILE HB H 1.593 0.025 1 528 47 47 ILE HG12 H 0.790 0.025 2 529 47 47 ILE HG13 H 0.755 0.025 2 530 47 47 ILE HG2 H 0.696 0.025 1 531 47 47 ILE HD1 H 0.750 0.025 1 532 47 47 ILE CA C 65.847 0.13 1 533 47 47 ILE CB C 37.565 0.13 1 534 47 47 ILE CG1 C 29.250 0.13 1 535 47 47 ILE CG2 C 18.954 0.13 1 536 47 47 ILE CD1 C 14.061 0.13 1 537 47 47 ILE N N 117.934 0.12 1 538 48 48 TRP H H 8.403 0.025 1 539 48 48 TRP HA H 4.223 0.025 1 540 48 48 TRP HB2 H 1.457 0.025 2 541 48 48 TRP HB3 H 2.241 0.025 2 542 48 48 TRP HD1 H 5.631 0.025 1 543 48 48 TRP HE1 H 9.352 0.025 1 544 48 48 TRP HZ2 H 6.599 0.025 1 545 48 48 TRP HZ3 H 5.492 0.025 1 546 48 48 TRP HH2 H 6.445 0.025 1 547 48 48 TRP CA C 58.190 0.13 1 548 48 48 TRP CB C 26.607 0.13 1 549 48 48 TRP CD1 C 123.084 0.13 1 550 48 48 TRP CZ2 C 111.680 0.13 1 551 48 48 TRP CZ3 C 119.924 0.13 1 552 48 48 TRP CH2 C 125.630 0.13 1 553 48 48 TRP N N 120.640 0.12 1 554 48 48 TRP NE1 N 126.229 0.12 1 555 49 49 ASN H H 8.917 0.025 1 556 49 49 ASN HA H 4.581 0.025 1 557 49 49 ASN HB2 H 3.345 0.025 2 558 49 49 ASN HB3 H 2.627 0.025 2 559 49 49 ASN HD21 H 7.098 0.025 2 560 49 49 ASN HD22 H 7.033 0.025 2 561 49 49 ASN C C 178.033 0.13 1 562 49 49 ASN CA C 56.208 0.13 1 563 49 49 ASN CB C 38.738 0.13 1 564 49 49 ASN N N 120.895 0.12 1 565 49 49 ASN ND2 N 109.047 0.12 1 566 50 50 LEU H H 8.374 0.025 1 567 50 50 LEU HA H 4.115 0.025 1 568 50 50 LEU HB2 H 2.192 0.025 2 569 50 50 LEU HB3 H 1.470 0.025 2 570 50 50 LEU HG H 1.541 0.025 1 571 50 50 LEU HD1 H 0.804 0.025 2 572 50 50 LEU HD2 H 0.902 0.025 2 573 50 50 LEU C C 181.206 0.13 1 574 50 50 LEU CA C 58.381 0.13 1 575 50 50 LEU CB C 42.881 0.13 1 576 50 50 LEU CG C 28.484 0.13 1 577 50 50 LEU CD1 C 26.631 0.13 2 578 50 50 LEU CD2 C 24.151 0.13 2 579 50 50 LEU N N 123.398 0.12 1 580 51 51 LEU H H 8.677 0.025 1 581 51 51 LEU HA H 4.309 0.025 1 582 51 51 LEU HB2 H 2.028 0.025 2 583 51 51 LEU HB3 H 2.171 0.025 2 584 51 51 LEU HG H 2.028 0.025 1 585 51 51 LEU HD1 H 0.922 0.025 2 586 51 51 LEU HD2 H 0.965 0.025 2 587 51 51 LEU C C 178.000 0.13 1 588 51 51 LEU CA C 56.536 0.13 1 589 51 51 LEU CB C 42.344 0.13 1 590 51 51 LEU CG C 27.753 0.13 1 591 51 51 LEU CD1 C 27.307 0.13 2 592 51 51 LEU CD2 C 23.031 0.13 2 593 51 51 LEU N N 117.586 0.12 1 594 52 52 SER H H 7.852 0.025 1 595 52 52 SER HA H 4.769 0.025 1 596 52 52 SER HB2 H 4.243 0.025 2 597 52 52 SER HB3 H 4.243 0.025 2 598 52 52 SER C C 173.454 0.13 1 599 52 52 SER CA C 57.774 0.13 1 600 52 52 SER CB C 63.518 0.13 1 601 52 52 SER N N 113.962 0.12 1 602 53 53 ASP H H 7.958 0.025 1 603 53 53 ASP HA H 4.462 0.025 1 604 53 53 ASP HB2 H 3.077 0.025 2 605 53 53 ASP HB3 H 2.738 0.025 2 606 53 53 ASP C C 175.040 0.13 1 607 53 53 ASP CA C 55.908 0.13 1 608 53 53 ASP CB C 39.232 0.13 1 609 53 53 ASP N N 116.675 0.12 1 610 54 54 LYS H H 7.872 0.025 1 611 54 54 LYS HA H 4.615 0.025 1 612 54 54 LYS HB2 H 1.821 0.025 2 613 54 54 LYS HB3 H 1.411 0.025 2 614 54 54 LYS HG2 H 1.454 0.025 2 615 54 54 LYS HG3 H 1.416 0.025 2 616 54 54 LYS HD2 H 1.684 0.025 2 617 54 54 LYS HD3 H 1.684 0.025 2 618 54 54 LYS HE2 H 3.003 0.025 2 619 54 54 LYS HE3 H 3.021 0.025 2 620 54 54 LYS C C 176.883 0.13 1 621 54 54 LYS CA C 53.966 0.13 1 622 54 54 LYS CB C 35.407 0.13 1 623 54 54 LYS CG C 24.767 0.13 1 624 54 54 LYS CD C 29.378 0.13 1 625 54 54 LYS CE C 42.348 0.13 1 626 54 54 LYS N N 116.661 0.12 1 627 55 55 SER H H 8.430 0.025 1 628 55 55 SER HA H 4.456 0.025 1 629 55 55 SER HB2 H 3.934 0.025 2 630 55 55 SER HB3 H 3.857 0.025 2 631 55 55 SER CA C 56.991 0.13 1 632 55 55 SER CB C 63.047 0.13 1 633 55 55 SER N N 118.512 0.12 1 634 56 56 PRO HA H 3.940 0.025 1 635 56 56 PRO HB2 H 0.879 0.025 2 636 56 56 PRO HB3 H 0.512 0.025 2 637 56 56 PRO HG2 H 1.872 0.025 2 638 56 56 PRO HG3 H 1.539 0.025 2 639 56 56 PRO HD2 H 3.709 0.025 2 640 56 56 PRO HD3 H 3.923 0.025 2 641 56 56 PRO CA C 65.707 0.13 1 642 56 56 PRO CB C 31.261 0.13 1 643 56 56 PRO CG C 28.495 0.13 1 644 56 56 PRO CD C 51.547 0.13 1 645 57 57 PHE H H 8.203 0.025 1 646 57 57 PHE HA H 4.460 0.025 1 647 57 57 PHE HB2 H 3.005 0.025 2 648 57 57 PHE HB3 H 3.234 0.025 2 649 57 57 PHE HD1 H 6.975 0.025 3 650 57 57 PHE HD2 H 6.975 0.025 3 651 57 57 PHE HE1 H 7.059 0.025 3 652 57 57 PHE HE2 H 7.059 0.025 3 653 57 57 PHE HZ H 7.286 0.025 1 654 57 57 PHE CA C 58.916 0.13 1 655 57 57 PHE CB C 40.745 0.13 1 656 57 57 PHE CD1 C 131.884 0.13 3 657 57 57 PHE CD2 C 131.884 0.13 3 658 57 57 PHE CE1 C 130.965 0.13 3 659 57 57 PHE CE2 C 130.965 0.13 3 660 57 57 PHE CZ C 133.409 0.13 1 661 57 57 PHE N N 117.176 0.12 1 662 58 58 ASP H H 7.763 0.025 1 663 58 58 ASP HA H 4.680 0.025 1 664 58 58 ASP HB2 H 2.523 0.025 2 665 58 58 ASP HB3 H 2.791 0.025 2 666 58 58 ASP CA C 52.700 0.13 1 667 58 58 ASP CB C 42.408 0.13 1 668 58 58 ASP N N 127.870 0.12 1 669 59 59 HIS HA H 4.278 0.025 1 670 59 59 HIS HB2 H 3.544 0.025 2 671 59 59 HIS HB3 H 3.397 0.025 2 672 59 59 HIS HD2 H 7.549 0.025 1 673 59 59 HIS HE1 H 8.578 0.025 1 674 59 59 HIS CA C 58.358 0.13 1 675 59 59 HIS CB C 28.575 0.13 1 676 59 59 HIS CD2 C 120.500 0.13 1 677 59 59 HIS CE1 C 137.292 0.13 1 678 60 60 GLU H H 8.604 0.025 1 679 60 60 GLU HA H 4.341 0.025 1 680 60 60 GLU HB2 H 2.159 0.025 2 681 60 60 GLU HB3 H 1.934 0.025 2 682 60 60 GLU HG2 H 2.160 0.025 2 683 60 60 GLU HG3 H 2.160 0.025 2 684 60 60 GLU CA C 56.713 0.13 1 685 60 60 GLU CB C 29.716 0.13 1 686 60 60 GLU CG C 36.880 0.13 1 687 60 60 GLU N N 118.550 0.12 1 688 61 61 THR H H 7.229 0.025 1 689 61 61 THR HA H 4.301 0.025 1 690 61 61 THR HB H 4.032 0.025 1 691 61 61 THR HG2 H 1.240 0.025 1 692 61 61 THR CA C 62.160 0.13 1 693 61 61 THR CB C 70.171 0.13 1 694 61 61 THR CG2 C 21.652 0.13 1 695 61 61 THR N N 116.913 0.12 1 696 62 62 ASP H H 8.445 0.025 1 697 62 62 ASP HA H 4.509 0.025 1 698 62 62 ASP HB2 H 2.426 0.025 2 699 62 62 ASP HB3 H 2.637 0.025 2 700 62 62 ASP CA C 54.994 0.13 1 701 62 62 ASP CB C 40.985 0.13 1 702 62 62 ASP N N 126.422 0.12 1 703 63 63 ILE H H 8.700 0.025 1 704 63 63 ILE HA H 3.940 0.025 1 705 63 63 ILE HB H 1.713 0.025 1 706 63 63 ILE HG12 H 0.563 0.025 2 707 63 63 ILE HG13 H 1.232 0.025 2 708 63 63 ILE HG2 H 0.545 0.025 1 709 63 63 ILE HD1 H 0.381 0.025 1 710 63 63 ILE C C 173.897 0.13 1 711 63 63 ILE CA C 58.723 0.13 1 712 63 63 ILE CB C 35.055 0.13 1 713 63 63 ILE CG1 C 26.761 0.13 1 714 63 63 ILE CG2 C 19.996 0.13 1 715 63 63 ILE CD1 C 10.582 0.13 1 716 63 63 ILE N N 123.318 0.12 1 717 64 64 ASP H H 8.563 0.025 1 718 64 64 ASP HA H 5.084 0.025 1 719 64 64 ASP HB2 H 3.259 0.025 2 720 64 64 ASP HB3 H 2.844 0.025 2 721 64 64 ASP C C 173.513 0.13 1 722 64 64 ASP CA C 54.300 0.13 1 723 64 64 ASP CB C 40.006 0.13 1 724 64 64 ASP N N 128.513 0.12 1 725 65 65 VAL H H 8.960 0.025 1 726 65 65 VAL HA H 4.982 0.025 1 727 65 65 VAL HB H 2.371 0.025 1 728 65 65 VAL HG1 H 1.303 0.025 2 729 65 65 VAL HG2 H 0.906 0.025 2 730 65 65 VAL C C 176.612 0.13 1 731 65 65 VAL CA C 61.532 0.13 1 732 65 65 VAL CB C 32.551 0.13 1 733 65 65 VAL CG1 C 22.110 0.13 2 734 65 65 VAL CG2 C 21.957 0.13 2 735 65 65 VAL N N 125.834 0.12 1 736 66 66 ILE H H 9.124 0.025 1 737 66 66 ILE HA H 6.020 0.025 1 738 66 66 ILE HB H 2.035 0.025 1 739 66 66 ILE HG12 H 1.781 0.025 2 740 66 66 ILE HG13 H 1.336 0.025 2 741 66 66 ILE HG2 H 1.084 0.025 1 742 66 66 ILE HD1 H 0.903 0.025 1 743 66 66 ILE C C 174.675 0.13 1 744 66 66 ILE CA C 58.010 0.13 1 745 66 66 ILE CB C 42.457 0.13 1 746 66 66 ILE CG1 C 26.975 0.13 1 747 66 66 ILE CG2 C 18.711 0.13 1 748 66 66 ILE CD1 C 14.655 0.13 1 749 66 66 ILE N N 120.472 0.12 1 750 67 67 PHE H H 8.374 0.025 1 751 67 67 PHE HA H 5.492 0.025 1 752 67 67 PHE HB2 H 3.438 0.025 2 753 67 67 PHE HB3 H 2.879 0.025 2 754 67 67 PHE HD1 H 7.018 0.025 3 755 67 67 PHE HD2 H 7.018 0.025 3 756 67 67 PHE HE1 H 6.949 0.025 3 757 67 67 PHE HE2 H 6.949 0.025 3 758 67 67 PHE CA C 55.825 0.13 1 759 67 67 PHE CB C 38.276 0.13 1 760 67 67 PHE CD1 C 133.281 0.13 3 761 67 67 PHE CD2 C 133.281 0.13 3 762 67 67 PHE CE1 C 130.641 0.13 3 763 67 67 PHE CE2 C 130.738 0.13 3 764 67 67 PHE N N 117.207 0.12 1 765 68 68 PHE H H 8.188 0.025 1 766 68 68 PHE HA H 4.493 0.025 1 767 68 68 PHE HB2 H 3.495 0.025 2 768 68 68 PHE HB3 H 3.064 0.025 2 769 68 68 PHE HD1 H 6.864 0.025 3 770 68 68 PHE HD2 H 6.864 0.025 3 771 68 68 PHE HE1 H 6.909 0.025 3 772 68 68 PHE HE2 H 6.909 0.025 3 773 68 68 PHE CA C 58.492 0.13 1 774 68 68 PHE CB C 41.218 0.13 1 775 68 68 PHE CD1 C 133.131 0.13 3 776 68 68 PHE CD2 C 133.131 0.13 3 777 68 68 PHE CE1 C 131.090 0.13 3 778 68 68 PHE CE2 C 131.090 0.13 3 779 68 68 PHE N N 121.015 0.12 1 780 69 69 ASP H H 7.575 0.025 1 781 69 69 ASP HA H 5.101 0.025 1 782 69 69 ASP HB2 H 3.181 0.025 2 783 69 69 ASP HB3 H 2.913 0.025 2 784 69 69 ASP CA C 51.565 0.13 1 785 69 69 ASP CB C 43.386 0.13 1 786 69 69 ASP N N 120.610 0.12 1 787 70 70 PRO HA H 4.166 0.025 1 788 70 70 PRO HB2 H 2.036 0.025 2 789 70 70 PRO HB3 H 2.308 0.025 2 790 70 70 PRO HG2 H 1.925 0.025 2 791 70 70 PRO HG3 H 2.110 0.025 2 792 70 70 PRO HD2 H 4.069 0.025 2 793 70 70 PRO HD3 H 3.407 0.025 2 794 70 70 PRO C C 176.698 0.13 1 795 70 70 PRO CA C 64.066 0.13 1 796 70 70 PRO CB C 32.431 0.13 1 797 70 70 PRO CG C 26.931 0.13 1 798 70 70 PRO CD C 51.358 0.13 1 799 71 71 ASP H H 8.475 0.025 1 800 71 71 ASP HA H 4.718 0.025 1 801 71 71 ASP HB2 H 2.891 0.025 2 802 71 71 ASP HB3 H 2.752 0.025 2 803 71 71 ASP C C 175.282 0.13 1 804 71 71 ASP CA C 54.871 0.13 1 805 71 71 ASP CB C 41.107 0.13 1 806 71 71 ASP N N 116.772 0.12 1 807 72 72 PHE H H 7.545 0.025 1 808 72 72 PHE HA H 4.874 0.025 1 809 72 72 PHE HB2 H 3.325 0.025 2 810 72 72 PHE HB3 H 3.018 0.025 2 811 72 72 PHE HD1 H 7.348 0.025 3 812 72 72 PHE HD2 H 7.348 0.025 3 813 72 72 PHE HE1 H 7.266 0.025 3 814 72 72 PHE HE2 H 7.266 0.025 3 815 72 72 PHE C C 176.865 0.13 1 816 72 72 PHE CA C 57.281 0.13 1 817 72 72 PHE CB C 41.514 0.13 1 818 72 72 PHE CD1 C 131.551 0.13 3 819 72 72 PHE CD2 C 131.565 0.13 3 820 72 72 PHE CE1 C 131.565 0.13 3 821 72 72 PHE CE2 C 131.565 0.13 3 822 72 72 PHE N N 124.237 0.12 1 823 73 73 SER H H 9.265 0.025 1 824 73 73 SER HA H 4.650 0.025 1 825 73 73 SER HB2 H 4.157 0.025 2 826 73 73 SER HB3 H 4.487 0.025 2 827 73 73 SER C C 175.921 0.13 1 828 73 73 SER CA C 58.420 0.13 1 829 73 73 SER CB C 65.516 0.13 1 830 73 73 SER N N 124.287 0.12 1 831 74 74 TYR H H 9.300 0.025 1 832 74 74 TYR HA H 3.910 0.025 1 833 74 74 TYR HB2 H 2.659 0.025 2 834 74 74 TYR HB3 H 2.178 0.025 2 835 74 74 TYR HD1 H 6.881 0.025 3 836 74 74 TYR HD2 H 6.881 0.025 3 837 74 74 TYR HE1 H 6.854 0.025 3 838 74 74 TYR HE2 H 6.854 0.025 3 839 74 74 TYR C C 177.944 0.13 1 840 74 74 TYR CA C 62.573 0.13 1 841 74 74 TYR CB C 38.125 0.13 1 842 74 74 TYR CD1 C 133.053 0.13 3 843 74 74 TYR CD2 C 133.053 0.13 3 844 74 74 TYR CE1 C 118.643 0.13 3 845 74 74 TYR CE2 C 118.643 0.13 3 846 74 74 TYR N N 126.962 0.12 1 847 75 75 GLU H H 9.032 0.025 1 848 75 75 GLU HA H 3.827 0.025 1 849 75 75 GLU HB2 H 1.984 0.025 2 850 75 75 GLU HB3 H 2.117 0.025 2 851 75 75 GLU HG2 H 2.506 0.025 2 852 75 75 GLU HG3 H 2.334 0.025 2 853 75 75 GLU C C 180.159 0.13 1 854 75 75 GLU CA C 60.875 0.13 1 855 75 75 GLU CB C 29.105 0.13 1 856 75 75 GLU CG C 37.376 0.13 1 857 75 75 GLU N N 118.599 0.12 1 858 76 76 GLU H H 8.210 0.025 1 859 76 76 GLU HA H 3.911 0.025 1 860 76 76 GLU HB2 H 1.913 0.025 2 861 76 76 GLU HB3 H 1.679 0.025 2 862 76 76 GLU HG2 H 2.220 0.025 2 863 76 76 GLU HG3 H 2.140 0.025 2 864 76 76 GLU C C 180.147 0.13 1 865 76 76 GLU CA C 59.425 0.13 1 866 76 76 GLU CB C 29.092 0.13 1 867 76 76 GLU CG C 37.282 0.13 1 868 76 76 GLU N N 119.870 0.12 1 869 77 77 THR H H 8.367 0.025 1 870 77 77 THR HA H 4.015 0.025 1 871 77 77 THR HB H 4.743 0.025 1 872 77 77 THR HG2 H 1.487 0.025 1 873 77 77 THR CA C 68.825 0.13 1 874 77 77 THR CB C 68.423 0.13 1 875 77 77 THR CG2 C 22.468 0.13 1 876 77 77 THR N N 120.259 0.12 1 877 78 78 LEU H H 7.916 0.025 1 878 78 78 LEU HA H 4.078 0.025 1 879 78 78 LEU HB2 H 1.429 0.025 2 880 78 78 LEU HB3 H 1.889 0.025 2 881 78 78 LEU HG H 1.373 0.025 1 882 78 78 LEU HD1 H 0.808 0.025 2 883 78 78 LEU HD2 H 0.832 0.025 2 884 78 78 LEU CA C 58.036 0.13 1 885 78 78 LEU CB C 42.152 0.13 1 886 78 78 LEU CG C 26.568 0.13 1 887 78 78 LEU CD1 C 26.094 0.13 2 888 78 78 LEU CD2 C 22.787 0.13 2 889 78 78 LEU N N 121.346 0.12 1 890 79 79 LEU H H 7.670 0.025 1 891 79 79 LEU HA H 4.130 0.025 1 892 79 79 LEU HB2 H 1.562 0.025 2 893 79 79 LEU HB3 H 1.898 0.025 2 894 79 79 LEU HG H 1.799 0.025 1 895 79 79 LEU HD1 H 0.915 0.025 2 896 79 79 LEU HD2 H 0.893 0.025 2 897 79 79 LEU C C 180.067 0.13 1 898 79 79 LEU CA C 57.951 0.13 1 899 79 79 LEU CB C 41.736 0.13 1 900 79 79 LEU CG C 26.990 0.13 1 901 79 79 LEU CD1 C 25.250 0.13 2 902 79 79 LEU CD2 C 23.199 0.13 2 903 79 79 LEU N N 119.662 0.12 1 904 80 80 LEU H H 8.009 0.025 1 905 80 80 LEU HA H 4.236 0.025 1 906 80 80 LEU HB2 H 1.795 0.025 2 907 80 80 LEU HB3 H 1.760 0.025 2 908 80 80 LEU HG H 1.540 0.025 1 909 80 80 LEU HD1 H 0.794 0.025 2 910 80 80 LEU HD2 H 0.854 0.025 2 911 80 80 LEU C C 178.626 0.13 1 912 80 80 LEU CA C 57.578 0.13 1 913 80 80 LEU CB C 41.706 0.13 1 914 80 80 LEU CG C 27.018 0.13 1 915 80 80 LEU CD1 C 26.280 0.13 2 916 80 80 LEU CD2 C 23.813 0.13 2 917 80 80 LEU N N 123.710 0.12 1 918 81 81 GLU H H 8.513 0.025 1 919 81 81 GLU HA H 3.692 0.025 1 920 81 81 GLU HB2 H 2.282 0.025 2 921 81 81 GLU HB3 H 2.492 0.025 2 922 81 81 GLU HG2 H 2.016 0.025 2 923 81 81 GLU HG3 H 2.178 0.025 2 924 81 81 GLU C C 177.565 0.13 1 925 81 81 GLU CA C 59.979 0.13 1 926 81 81 GLU CB C 31.449 0.13 1 927 81 81 GLU CG C 37.674 0.13 1 928 81 81 GLU N N 120.833 0.12 1 929 82 82 LYS H H 7.912 0.025 1 930 82 82 LYS HA H 3.981 0.025 1 931 82 82 LYS HB2 H 1.978 0.025 2 932 82 82 LYS HB3 H 2.012 0.025 2 933 82 82 LYS HG2 H 1.403 0.025 2 934 82 82 LYS HG3 H 1.607 0.025 2 935 82 82 LYS HD2 H 1.735 0.025 2 936 82 82 LYS HD3 H 1.692 0.025 2 937 82 82 LYS HE2 H 3.029 0.025 2 938 82 82 LYS HE3 H 3.000 0.025 2 939 82 82 LYS C C 178.725 0.13 1 940 82 82 LYS CA C 59.811 0.13 1 941 82 82 LYS CB C 33.072 0.13 1 942 82 82 LYS CG C 25.129 0.13 1 943 82 82 LYS CD C 30.043 0.13 1 944 82 82 LYS CE C 42.360 0.13 1 945 82 82 LYS N N 118.836 0.12 1 946 83 83 LYS H H 7.736 0.025 1 947 83 83 LYS HA H 4.043 0.025 1 948 83 83 LYS HB2 H 1.853 0.025 2 949 83 83 LYS HB3 H 2.030 0.025 2 950 83 83 LYS HG2 H 1.359 0.025 2 951 83 83 LYS HG3 H 1.467 0.025 2 952 83 83 LYS HD3 H 1.735 0.025 2 953 83 83 LYS HE2 H 2.976 0.025 2 954 83 83 LYS HE3 H 2.976 0.025 2 955 83 83 LYS CA C 59.314 0.13 1 956 83 83 LYS CB C 32.685 0.13 1 957 83 83 LYS CG C 24.792 0.13 1 958 83 83 LYS CD C 30.018 0.13 1 959 83 83 LYS CE C 42.407 0.13 1 960 83 83 LYS N N 120.533 0.12 1 961 84 84 LEU H H 8.188 0.025 1 962 84 84 LEU HA H 3.892 0.025 1 963 84 84 LEU HB2 H 1.356 0.025 2 964 84 84 LEU HB3 H 0.629 0.025 2 965 84 84 LEU HG H 0.833 0.025 1 966 84 84 LEU HD1 H 0.194 0.025 2 967 84 84 LEU HD2 H 0.214 0.025 2 968 84 84 LEU C C 178.543 0.13 1 969 84 84 LEU CA C 58.334 0.13 1 970 84 84 LEU CB C 41.968 0.13 1 971 84 84 LEU CG C 26.323 0.13 1 972 84 84 LEU CD1 C 24.055 0.13 2 973 84 84 LEU CD2 C 24.300 0.13 2 974 84 84 LEU N N 121.096 0.12 1 975 85 85 ARG H H 7.758 0.025 1 976 85 85 ARG HA H 4.279 0.025 1 977 85 85 ARG HB2 H 2.043 0.025 2 978 85 85 ARG HB3 H 2.135 0.025 2 979 85 85 ARG HG2 H 2.216 0.025 2 980 85 85 ARG HG3 H 2.216 0.025 2 981 85 85 ARG HD2 H 3.230 0.025 2 982 85 85 ARG HD3 H 3.357 0.025 2 983 85 85 ARG HE H 6.917 0.025 1 984 85 85 ARG C C 179.212 0.13 1 985 85 85 ARG CA C 59.197 0.13 1 986 85 85 ARG CB C 30.961 0.13 1 987 85 85 ARG CG C 29.710 0.13 1 988 85 85 ARG CD C 44.621 0.13 1 989 85 85 ARG N N 114.363 0.12 1 990 85 85 ARG NE N 84.517 0.12 1 991 86 86 GLU H H 7.840 0.025 1 992 86 86 GLU HA H 4.117 0.025 1 993 86 86 GLU HB2 H 2.158 0.025 2 994 86 86 GLU HB3 H 2.013 0.025 2 995 86 86 GLU HG2 H 2.256 0.025 2 996 86 86 GLU HG3 H 2.517 0.025 2 997 86 86 GLU C C 179.007 0.13 1 998 86 86 GLU CA C 58.139 0.13 1 999 86 86 GLU CB C 30.152 0.13 1 1000 86 86 GLU CG C 36.574 0.13 1 1001 86 86 GLU N N 118.006 0.12 1 1002 87 87 ASP H H 8.806 0.025 1 1003 87 87 ASP HA H 4.172 0.025 1 1004 87 87 ASP HB2 H 2.477 0.025 2 1005 87 87 ASP HB3 H 1.723 0.025 2 1006 87 87 ASP C C 177.421 0.13 1 1007 87 87 ASP CA C 56.485 0.13 1 1008 87 87 ASP CB C 40.989 0.13 1 1009 87 87 ASP N N 120.709 0.12 1 1010 88 88 PHE H H 8.115 0.025 1 1011 88 88 PHE HA H 5.327 0.025 1 1012 88 88 PHE HB2 H 3.550 0.025 2 1013 88 88 PHE HB3 H 3.493 0.025 2 1014 88 88 PHE HD1 H 7.361 0.025 3 1015 88 88 PHE HD2 H 7.361 0.025 3 1016 88 88 PHE HE1 H 7.336 0.025 3 1017 88 88 PHE HE2 H 7.336 0.025 3 1018 88 88 PHE HZ H 7.318 0.025 1 1019 88 88 PHE CA C 55.793 0.13 1 1020 88 88 PHE CB C 40.516 0.13 1 1021 88 88 PHE CD1 C 133.204 0.13 3 1022 88 88 PHE CD2 C 133.204 0.13 3 1023 88 88 PHE CE1 C 131.467 0.13 3 1024 88 88 PHE CE2 C 131.467 0.13 3 1025 88 88 PHE CZ C 129.388 0.13 1 1026 88 88 PHE N N 116.549 0.12 1 1027 89 89 PRO HA H 4.986 0.025 1 1028 89 89 PRO HB2 H 2.491 0.025 2 1029 89 89 PRO HB3 H 2.163 0.025 2 1030 89 89 PRO HG2 H 2.062 0.025 2 1031 89 89 PRO HG3 H 1.916 0.025 2 1032 89 89 PRO HD2 H 3.696 0.025 2 1033 89 89 PRO HD3 H 3.464 0.025 2 1034 89 89 PRO C C 177.553 0.13 1 1035 89 89 PRO CA C 64.591 0.13 1 1036 89 89 PRO CB C 32.495 0.13 1 1037 89 89 PRO CG C 26.903 0.13 1 1038 89 89 PRO CD C 50.500 0.13 1 1039 90 90 GLN H H 9.848 0.025 1 1040 90 90 GLN HA H 4.179 0.025 1 1041 90 90 GLN HB2 H 1.744 0.025 2 1042 90 90 GLN HB3 H 1.818 0.025 2 1043 90 90 GLN HG2 H 1.223 0.025 2 1044 90 90 GLN HG3 H 1.999 0.025 2 1045 90 90 GLN HE21 H 7.585 0.025 2 1046 90 90 GLN HE22 H 7.104 0.025 2 1047 90 90 GLN CA C 57.233 0.13 1 1048 90 90 GLN CB C 27.337 0.13 1 1049 90 90 GLN CG C 32.058 0.13 1 1050 90 90 GLN N N 121.094 0.12 1 1051 90 90 GLN NE2 N 111.682 0.12 1 1052 91 91 TYR H H 7.497 0.025 1 1053 91 91 TYR HA H 5.158 0.025 1 1054 91 91 TYR HB2 H 2.402 0.025 2 1055 91 91 TYR HB3 H 1.765 0.025 2 1056 91 91 TYR HD1 H 7.077 0.025 3 1057 91 91 TYR HD2 H 7.077 0.025 3 1058 91 91 TYR HE1 H 6.554 0.025 3 1059 91 91 TYR HE2 H 6.554 0.025 3 1060 91 91 TYR CA C 54.792 0.13 1 1061 91 91 TYR CB C 40.584 0.13 1 1062 91 91 TYR CD1 C 133.070 0.13 3 1063 91 91 TYR CD2 C 133.070 0.13 3 1064 91 91 TYR CE1 C 117.491 0.13 3 1065 91 91 TYR CE2 C 117.491 0.13 3 1066 91 91 TYR N N 119.311 0.12 1 1067 92 92 GLN H H 8.782 0.025 1 1068 92 92 GLN HA H 4.680 0.025 1 1069 92 92 GLN HB2 H 2.213 0.025 2 1070 92 92 GLN HB3 H 2.034 0.025 2 1071 92 92 GLN HG2 H 2.374 0.025 2 1072 92 92 GLN HG3 H 2.430 0.025 2 1073 92 92 GLN HE21 H 6.706 0.025 2 1074 92 92 GLN HE22 H 7.667 0.025 2 1075 92 92 GLN CA C 53.982 0.13 1 1076 92 92 GLN CB C 28.446 0.13 1 1077 92 92 GLN CG C 34.096 0.13 1 1078 92 92 GLN N N 121.527 0.12 1 1079 92 92 GLN NE2 N 112.846 0.12 1 1080 93 93 TRP H H 7.782 0.025 1 1081 93 93 TRP HA H 4.840 0.025 1 1082 93 93 TRP HB2 H 3.176 0.025 2 1083 93 93 TRP HB3 H 2.983 0.025 2 1084 93 93 TRP HD1 H 7.394 0.025 1 1085 93 93 TRP HE1 H 11.125 0.025 1 1086 93 93 TRP HE3 H 7.400 0.025 1 1087 93 93 TRP HZ2 H 7.320 0.025 1 1088 93 93 TRP HZ3 H 6.703 0.025 1 1089 93 93 TRP HH2 H 6.846 0.025 1 1090 93 93 TRP CA C 58.580 0.13 1 1091 93 93 TRP CB C 32.180 0.13 1 1092 93 93 TRP CD1 C 129.215 0.13 1 1093 93 93 TRP CE3 C 120.864 0.13 1 1094 93 93 TRP CZ2 C 113.972 0.13 1 1095 93 93 TRP CZ3 C 121.065 0.13 1 1096 93 93 TRP CH2 C 124.223 0.13 1 1097 93 93 TRP N N 123.035 0.12 1 1098 93 93 TRP NE1 N 132.328 0.12 1 1099 94 94 GLU H H 9.365 0.025 1 1100 94 94 GLU HA H 4.872 0.025 1 1101 94 94 GLU HB2 H 2.141 0.025 2 1102 94 94 GLU HB3 H 2.141 0.025 2 1103 94 94 GLU HG2 H 2.392 0.025 2 1104 94 94 GLU HG3 H 2.201 0.025 2 1105 94 94 GLU CA C 55.585 0.13 1 1106 94 94 GLU CB C 32.090 0.13 1 1107 94 94 GLU CG C 35.336 0.13 1 1108 94 94 GLU N N 124.539 0.12 1 1109 95 95 LEU H H 9.840 0.025 1 1110 95 95 LEU HA H 5.557 0.025 1 1111 95 95 LEU HB2 H 1.907 0.025 2 1112 95 95 LEU HB3 H 1.130 0.025 2 1113 95 95 LEU HG H 1.487 0.025 1 1114 95 95 LEU HD1 H 0.806 0.025 2 1115 95 95 LEU HD2 H 0.743 0.025 2 1116 95 95 LEU CA C 53.985 0.13 1 1117 95 95 LEU CB C 45.018 0.13 1 1118 95 95 LEU CG C 28.327 0.13 1 1119 95 95 LEU CD1 C 26.316 0.13 2 1120 95 95 LEU CD2 C 24.411 0.13 2 1121 95 95 LEU N N 128.150 0.12 1 1122 96 96 LYS H H 8.730 0.025 1 1123 96 96 LYS HA H 4.998 0.025 1 1124 96 96 LYS HB2 H 1.693 0.025 2 1125 96 96 LYS HB3 H 1.876 0.025 2 1126 96 96 LYS HG2 H 1.470 0.025 2 1127 96 96 LYS HG3 H 1.620 0.025 2 1128 96 96 LYS HD2 H 1.934 0.025 2 1129 96 96 LYS HD3 H 1.816 0.025 2 1130 96 96 LYS HE2 H 3.101 0.025 2 1131 96 96 LYS HE3 H 2.998 0.025 2 1132 96 96 LYS CA C 53.956 0.13 1 1133 96 96 LYS CB C 35.967 0.13 1 1134 96 96 LYS CG C 25.179 0.13 1 1135 96 96 LYS CD C 28.770 0.13 1 1136 96 96 LYS CE C 43.013 0.13 1 1137 96 96 LYS N N 122.936 0.12 1 1138 97 97 ASN H H 9.125 0.025 1 1139 97 97 ASN HA H 3.778 0.025 1 1140 97 97 ASN HB2 H 2.497 0.025 2 1141 97 97 ASN HB3 H 3.163 0.025 2 1142 97 97 ASN HD21 H 6.145 0.025 2 1143 97 97 ASN HD22 H 7.827 0.025 2 1144 97 97 ASN C C 178.401 0.13 1 1145 97 97 ASN CA C 51.307 0.13 1 1146 97 97 ASN CB C 38.515 0.13 1 1147 97 97 ASN N N 124.506 0.12 1 1148 97 97 ASN ND2 N 111.207 0.12 1 1149 98 98 GLN H H 9.863 0.025 1 1150 98 98 GLN HA H 4.029 0.025 1 1151 98 98 GLN HB2 H 2.645 0.025 2 1152 98 98 GLN HB3 H 2.622 0.025 2 1153 98 98 GLN HG2 H 2.231 0.025 2 1154 98 98 GLN HG3 H 2.885 0.025 2 1155 98 98 GLN HE21 H 6.243 0.025 2 1156 98 98 GLN HE22 H 7.410 0.025 2 1157 98 98 GLN C C 176.814 0.13 1 1158 98 98 GLN CA C 57.161 0.13 1 1159 98 98 GLN CB C 28.726 0.13 1 1160 98 98 GLN CG C 35.303 0.13 1 1161 98 98 GLN N N 123.111 0.12 1 1162 98 98 GLN NE2 N 113.962 0.12 1 1163 99 99 VAL H H 6.884 0.025 1 1164 99 99 VAL HA H 3.620 0.025 1 1165 99 99 VAL HB H 0.689 0.025 1 1166 99 99 VAL HG1 H -0.264 0.025 2 1167 99 99 VAL HG2 H 0.083 0.025 2 1168 99 99 VAL C C 175.456 0.13 1 1169 99 99 VAL CA C 64.071 0.13 1 1170 99 99 VAL CB C 32.113 0.13 1 1171 99 99 VAL CG1 C 21.000 0.13 2 1172 99 99 VAL CG2 C 20.523 0.13 2 1173 99 99 VAL N N 119.381 0.12 1 1174 100 100 TYR H H 7.098 0.025 1 1175 100 100 TYR HA H 5.088 0.025 1 1176 100 100 TYR HB2 H 3.577 0.025 2 1177 100 100 TYR HB3 H 2.829 0.025 2 1178 100 100 TYR HD1 H 7.268 0.025 3 1179 100 100 TYR HD2 H 7.268 0.025 3 1180 100 100 TYR HE1 H 6.841 0.025 3 1181 100 100 TYR HE2 H 6.841 0.025 3 1182 100 100 TYR CA C 56.650 0.13 1 1183 100 100 TYR CB C 39.378 0.13 1 1184 100 100 TYR CD1 C 133.006 0.13 3 1185 100 100 TYR CD2 C 133.006 0.13 3 1186 100 100 TYR CE1 C 118.664 0.13 3 1187 100 100 TYR CE2 C 118.664 0.13 3 1188 100 100 TYR N N 113.637 0.12 1 1189 101 101 MET H H 7.089 0.025 1 1190 101 101 MET HA H 5.000 0.025 1 1191 101 101 MET HB2 H 2.569 0.025 2 1192 101 101 MET HB3 H 2.617 0.025 2 1193 101 101 MET HG2 H 2.704 0.025 2 1194 101 101 MET HG3 H 2.214 0.025 2 1195 101 101 MET HE H 2.137 0.025 1 1196 101 101 MET CA C 55.050 0.13 1 1197 101 101 MET CB C 32.313 0.13 1 1198 101 101 MET CG C 32.300 0.13 1 1199 101 101 MET CE C 16.550 0.13 1 1200 101 101 MET N N 114.595 0.12 1 1201 103 103 GLN H H 6.916 0.025 1 1202 103 103 GLN HA H 3.960 0.025 1 1203 103 103 GLN HB2 H 1.671 0.025 2 1204 103 103 GLN HB3 H 1.490 0.025 2 1205 103 103 GLN HG2 H 1.641 0.025 2 1206 103 103 GLN HG3 H 1.844 0.025 2 1207 103 103 GLN HE21 H 7.316 0.025 2 1208 103 103 GLN HE22 H 6.758 0.025 2 1209 103 103 GLN CA C 56.967 0.13 1 1210 103 103 GLN CB C 28.185 0.13 1 1211 103 103 GLN CG C 33.130 0.13 1 1212 103 103 GLN N N 116.185 0.12 1 1213 103 103 GLN NE2 N 110.787 0.12 1 1214 104 104 HIS H H 7.389 0.025 1 1215 104 104 HIS HA H 4.601 0.025 1 1216 104 104 HIS HB2 H 3.484 0.025 2 1217 104 104 HIS HB3 H 3.103 0.025 2 1218 104 104 HIS HD2 H 7.231 0.025 1 1219 104 104 HIS HE1 H 8.053 0.025 1 1220 104 104 HIS CA C 56.307 0.13 1 1221 104 104 HIS CB C 30.228 0.13 1 1222 104 104 HIS CD2 C 120.030 0.13 1 1223 104 104 HIS CE1 C 138.622 0.13 1 1224 104 104 HIS N N 116.446 0.12 1 1225 105 105 SER H H 7.788 0.025 1 1226 105 105 SER HA H 5.069 0.025 1 1227 105 105 SER HB2 H 3.888 0.025 2 1228 105 105 SER CA C 54.394 0.13 1 1229 105 105 SER CB C 64.430 0.13 1 1230 105 105 SER N N 116.708 0.12 1 1231 106 106 PRO HA H 4.054 0.025 1 1232 106 106 PRO HB2 H 1.485 0.025 2 1233 106 106 PRO HB3 H 2.018 0.025 2 1234 106 106 PRO HG2 H 1.921 0.025 2 1235 106 106 PRO HG3 H 2.034 0.025 2 1236 106 106 PRO HD2 H 4.054 0.025 2 1237 106 106 PRO HD3 H 3.409 0.025 2 1238 106 106 PRO C C 176.985 0.13 1 1239 106 106 PRO CA C 64.060 0.13 1 1240 106 106 PRO CB C 32.800 0.13 1 1241 106 106 PRO CG C 26.877 0.13 1 1242 106 106 PRO CD C 51.379 0.13 1 1243 107 107 HIS H H 8.948 0.025 1 1244 107 107 HIS HA H 4.342 0.025 1 1245 107 107 HIS HB2 H 3.354 0.025 2 1246 107 107 HIS HB3 H 3.084 0.025 2 1247 107 107 HIS HD2 H 7.295 0.025 1 1248 107 107 HIS HE1 H 7.990 0.025 1 1249 107 107 HIS C C 174.381 0.13 1 1250 107 107 HIS CA C 55.750 0.13 1 1251 107 107 HIS CB C 27.082 0.13 1 1252 107 107 HIS CD2 C 120.519 0.13 1 1253 107 107 HIS CE1 C 139.709 0.13 1 1254 107 107 HIS N N 117.976 0.12 1 1255 108 108 THR H H 8.105 0.025 1 1256 108 108 THR HA H 4.444 0.025 1 1257 108 108 THR HB H 4.361 0.025 1 1258 108 108 THR HG2 H 1.483 0.025 1 1259 108 108 THR C C 174.032 0.13 1 1260 108 108 THR CA C 63.652 0.13 1 1261 108 108 THR CB C 70.401 0.13 1 1262 108 108 THR CG2 C 21.530 0.13 1 1263 108 108 THR N N 119.097 0.12 1 1264 109 109 ALA H H 8.717 0.025 1 1265 109 109 ALA HA H 4.247 0.025 1 1266 109 109 ALA HB H 1.401 0.025 1 1267 109 109 ALA C C 176.543 0.13 1 1268 109 109 ALA CA C 51.654 0.13 1 1269 109 109 ALA CB C 19.853 0.13 1 1270 109 109 ALA N N 131.700 0.12 1 1271 110 110 SER H H 7.676 0.025 1 1272 110 110 SER HA H 2.784 0.025 1 1273 110 110 SER HB2 H 3.510 0.025 2 1274 110 110 SER HB3 H 3.421 0.025 2 1275 110 110 SER C C 175.179 0.13 1 1276 110 110 SER CA C 59.456 0.13 1 1277 110 110 SER CB C 63.002 0.13 1 1278 110 110 SER N N 112.604 0.12 1 1279 111 111 TYR H H 8.889 0.025 1 1280 111 111 TYR HA H 5.086 0.025 1 1281 111 111 TYR HB2 H 3.301 0.025 2 1282 111 111 TYR HB3 H 2.764 0.025 2 1283 111 111 TYR HD1 H 7.323 0.025 3 1284 111 111 TYR HD2 H 7.323 0.025 3 1285 111 111 TYR HE1 H 6.570 0.025 3 1286 111 111 TYR HE2 H 6.570 0.025 3 1287 111 111 TYR C C 178.548 0.13 1 1288 111 111 TYR CA C 55.773 0.13 1 1289 111 111 TYR CB C 38.773 0.13 1 1290 111 111 TYR CD1 C 133.014 0.13 3 1291 111 111 TYR CD2 C 133.014 0.13 3 1292 111 111 TYR CE1 C 118.180 0.13 3 1293 111 111 TYR CE2 C 118.180 0.13 3 1294 111 111 TYR N N 124.264 0.12 1 1295 112 112 THR H H 9.733 0.025 1 1296 112 112 THR HA H 4.305 0.025 1 1297 112 112 THR HB H 4.321 0.025 1 1298 112 112 THR HG2 H 1.159 0.025 1 1299 112 112 THR C C 174.623 0.13 1 1300 112 112 THR CA C 62.019 0.13 1 1301 112 112 THR CB C 69.742 0.13 1 1302 112 112 THR CG2 C 21.870 0.13 1 1303 112 112 THR N N 109.591 0.12 1 1304 113 113 SER H H 7.185 0.025 1 1305 113 113 SER HA H 2.727 0.025 1 1306 113 113 SER HB2 H 3.969 0.025 2 1307 113 113 SER HB3 H 3.948 0.025 2 1308 113 113 SER CA C 57.251 0.13 1 1309 113 113 SER CB C 63.871 0.13 1 1310 113 113 SER N N 114.150 0.12 1 1311 114 114 SER H H 9.257 0.025 1 1312 114 114 SER HA H 4.008 0.025 1 1313 114 114 SER HB2 H 4.047 0.025 2 1314 114 114 SER HB3 H 3.546 0.025 2 1315 114 114 SER C C 175.956 0.13 1 1316 114 114 SER CA C 62.886 0.13 1 1317 114 114 SER CB C 62.886 0.13 1 1318 114 114 SER N N 118.980 0.12 1 1319 115 115 ARG H H 7.991 0.025 1 1320 115 115 ARG HA H 3.061 0.025 1 1321 115 115 ARG HB2 H 1.111 0.025 2 1322 115 115 ARG HB3 H 1.157 0.025 2 1323 115 115 ARG HG2 H -0.842 0.025 2 1324 115 115 ARG HG3 H 1.017 0.025 2 1325 115 115 ARG HD2 H 2.667 0.025 2 1326 115 115 ARG HD3 H 2.558 0.025 2 1327 115 115 ARG HE H 7.192 0.025 1 1328 115 115 ARG C C 178.534 0.13 1 1329 115 115 ARG CA C 59.732 0.13 1 1330 115 115 ARG CB C 29.570 0.13 1 1331 115 115 ARG CG C 28.357 0.13 1 1332 115 115 ARG CD C 43.803 0.13 1 1333 115 115 ARG N N 121.729 0.12 1 1334 115 115 ARG NE N 85.408 0.12 1 1335 116 116 ASP H H 7.476 0.025 1 1336 116 116 ASP HA H 4.079 0.025 1 1337 116 116 ASP HB2 H 2.591 0.025 2 1338 116 116 ASP HB3 H 2.499 0.025 2 1339 116 116 ASP C C 178.234 0.13 1 1340 116 116 ASP CA C 56.965 0.13 1 1341 116 116 ASP CB C 42.933 0.13 1 1342 116 116 ASP N N 120.339 0.12 1 1343 117 117 ALA H H 7.049 0.025 1 1344 117 117 ALA HA H 2.366 0.025 1 1345 117 117 ALA HB H 0.972 0.025 1 1346 117 117 ALA C C 180.501 0.13 1 1347 117 117 ALA CA C 55.108 0.13 1 1348 117 117 ALA CB C 19.103 0.13 1 1349 117 117 ALA N N 119.179 0.12 1 1350 118 118 MET H H 8.125 0.025 1 1351 118 118 MET HA H 3.037 0.025 1 1352 118 118 MET HB2 H 1.945 0.025 2 1353 118 118 MET HB3 H 1.397 0.025 2 1354 118 118 MET HG2 H 2.179 0.025 2 1355 118 118 MET HG3 H 2.179 0.025 2 1356 118 118 MET HE H 0.067 0.025 1 1357 118 118 MET C C 178.096 0.13 1 1358 118 118 MET CA C 58.721 0.13 1 1359 118 118 MET CB C 36.067 0.13 1 1360 118 118 MET CG C 33.359 0.13 1 1361 118 118 MET CE C 15.163 0.13 1 1362 118 118 MET N N 115.682 0.12 1 1363 119 119 SER H H 7.790 0.025 1 1364 119 119 SER HA H 4.142 0.025 1 1365 119 119 SER HB2 H 4.072 0.025 2 1366 119 119 SER HB3 H 4.072 0.025 2 1367 119 119 SER C C 174.971 0.13 1 1368 119 119 SER CA C 61.465 0.13 1 1369 119 119 SER CB C 63.145 0.13 1 1370 119 119 SER N N 109.986 0.12 1 1371 120 120 LYS H H 7.317 0.025 1 1372 120 120 LYS HA H 4.407 0.025 1 1373 120 120 LYS HB2 H 1.250 0.025 2 1374 120 120 LYS HB3 H 1.228 0.025 2 1375 120 120 LYS HG2 H 1.288 0.025 2 1376 120 120 LYS HG3 H 0.575 0.025 2 1377 120 120 LYS C C 176.348 0.13 1 1378 120 120 LYS CA C 56.656 0.13 1 1379 120 120 LYS CB C 32.934 0.13 1 1380 120 120 LYS CG C 26.882 0.13 1 1381 120 120 LYS CD C 32.931 0.13 1 1382 120 120 LYS N N 121.689 0.12 1 1383 121 121 TYR H H 6.852 0.025 1 1384 121 121 TYR HA H 5.001 0.025 1 1385 121 121 TYR HB2 H 2.784 0.025 2 1386 121 121 TYR HB3 H 2.995 0.025 2 1387 121 121 TYR HD1 H 7.422 0.025 3 1388 121 121 TYR HD2 H 7.422 0.025 3 1389 121 121 TYR HE1 H 6.717 0.025 3 1390 121 121 TYR HE2 H 6.717 0.025 3 1391 121 121 TYR CA C 56.990 0.13 1 1392 121 121 TYR CB C 36.951 0.13 1 1393 121 121 TYR CD1 C 133.153 0.13 3 1394 121 121 TYR CD2 C 133.153 0.13 3 1395 121 121 TYR CE1 C 118.295 0.13 3 1396 121 121 TYR CE2 C 118.295 0.13 3 1397 121 121 TYR N N 119.226 0.12 1 1398 122 122 PRO HA H 2.956 0.025 1 1399 122 122 PRO HB2 H 1.352 0.025 2 1400 122 122 PRO HB3 H 1.864 0.025 2 1401 122 122 PRO HG2 H 1.718 0.025 2 1402 122 122 PRO HG3 H 1.915 0.025 2 1403 122 122 PRO HD2 H 4.013 0.025 2 1404 122 122 PRO HD3 H 3.498 0.025 2 1405 122 122 PRO CA C 65.520 0.13 1 1406 122 122 PRO CB C 31.607 0.13 1 1407 122 122 PRO CG C 28.319 0.13 1 1408 122 122 PRO CD C 50.489 0.13 1 1409 123 123 GLU H H 6.246 0.025 1 1410 123 123 GLU HA H 5.533 0.025 1 1411 123 123 GLU HB2 H 2.360 0.025 2 1412 123 123 GLU HB3 H 2.404 0.025 2 1413 123 123 GLU HG2 H 2.268 0.025 2 1414 123 123 GLU HG3 H 2.268 0.025 2 1415 123 123 GLU CA C 53.676 0.13 1 1416 123 123 GLU CB C 32.171 0.13 1 1417 123 123 GLU CG C 36.171 0.13 1 1418 123 123 GLU N N 106.670 0.12 1 1419 124 124 ARG H H 9.231 0.025 1 1420 124 124 ARG HA H 3.682 0.025 1 1421 124 124 ARG HB2 H 1.560 0.025 2 1422 124 124 ARG HB3 H 1.576 0.025 2 1423 124 124 ARG HG2 H 1.162 0.025 2 1424 124 124 ARG HG3 H 0.587 0.025 2 1425 124 124 ARG HD2 H 2.943 0.025 2 1426 124 124 ARG HD3 H 2.943 0.025 2 1427 124 124 ARG HE H 7.190 0.025 1 1428 124 124 ARG C C 179.939 0.13 1 1429 124 124 ARG CA C 60.321 0.13 1 1430 124 124 ARG CB C 29.740 0.13 1 1431 124 124 ARG CG C 28.678 0.13 1 1432 124 124 ARG CD C 42.399 0.13 1 1433 124 124 ARG N N 123.172 0.12 1 1434 124 124 ARG NE N 83.849 0.12 1 1435 125 125 CYS H H 8.693 0.025 1 1436 125 125 CYS HA H 4.269 0.025 1 1437 125 125 CYS HB2 H 2.811 0.025 2 1438 125 125 CYS HB3 H 2.811 0.025 2 1439 125 125 CYS C C 176.512 0.13 1 1440 125 125 CYS CA C 56.929 0.13 1 1441 125 125 CYS CB C 28.416 0.13 1 1442 125 125 CYS N N 113.317 0.12 1 1443 126 126 THR H H 7.237 0.025 1 1444 126 126 THR HA H 3.802 0.025 1 1445 126 126 THR HB H 4.224 0.025 1 1446 126 126 THR HG2 H 1.143 0.025 1 1447 126 126 THR CA C 61.863 0.13 1 1448 126 126 THR CB C 68.722 0.13 1 1449 126 126 THR CG2 C 25.319 0.13 1 1450 126 126 THR N N 117.105 0.12 1 1451 127 127 ALA H H 7.313 0.025 1 1452 127 127 ALA HA H 4.636 0.025 1 1453 127 127 ALA HB H 1.615 0.025 1 1454 127 127 ALA C C 173.566 0.13 1 1455 127 127 ALA CA C 51.157 0.13 1 1456 127 127 ALA CB C 18.283 0.13 1 1457 127 127 ALA N N 126.808 0.12 1 1458 128 128 VAL H H 8.051 0.025 1 1459 128 128 VAL HA H 5.234 0.025 1 1460 128 128 VAL HB H 1.820 0.025 1 1461 128 128 VAL HG1 H 0.652 0.025 2 1462 128 128 VAL HG2 H 0.652 0.025 2 1463 128 128 VAL C C 172.608 0.13 1 1464 128 128 VAL CA C 58.750 0.13 1 1465 128 128 VAL CB C 33.783 0.13 1 1466 128 128 VAL CG1 C 22.309 0.13 2 1467 128 128 VAL CG2 C 19.883 0.13 2 1468 128 128 VAL N N 120.712 0.12 1 1469 129 129 GLY H H 8.559 0.025 1 1470 129 129 GLY HA2 H 5.344 0.025 2 1471 129 129 GLY HA3 H 3.511 0.025 2 1472 129 129 GLY CA C 45.347 0.13 1 1473 129 129 GLY N N 111.103 0.12 1 1474 130 130 LEU H H 10.115 0.025 1 1475 130 130 LEU HA H 5.756 0.025 1 1476 130 130 LEU HB2 H 0.960 0.025 2 1477 130 130 LEU HB3 H 1.500 0.025 2 1478 130 130 LEU HG H 1.272 0.025 1 1479 130 130 LEU HD1 H -0.307 0.025 2 1480 130 130 LEU HD2 H 0.607 0.025 2 1481 130 130 LEU C C 171.462 0.13 1 1482 130 130 LEU CA C 53.582 0.13 1 1483 130 130 LEU CB C 49.185 0.13 1 1484 130 130 LEU CG C 27.034 0.13 1 1485 130 130 LEU CD1 C 26.444 0.13 2 1486 130 130 LEU CD2 C 23.159 0.13 2 1487 130 130 LEU N N 125.770 0.12 1 1488 131 131 ARG H H 8.632 0.025 1 1489 131 131 ARG HA H 4.900 0.025 1 1490 131 131 ARG HB2 H 1.627 0.025 2 1491 131 131 ARG HB3 H 1.627 0.025 2 1492 131 131 ARG HG2 H 0.759 0.025 2 1493 131 131 ARG HG3 H 0.759 0.025 2 1494 131 131 ARG HD2 H 2.127 0.025 2 1495 131 131 ARG HD3 H 1.318 0.025 2 1496 131 131 ARG HE H 6.290 0.025 1 1497 131 131 ARG C C 174.242 0.13 1 1498 131 131 ARG CA C 54.742 0.13 1 1499 131 131 ARG CB C 33.322 0.13 1 1500 131 131 ARG CG C 26.621 0.13 1 1501 131 131 ARG CD C 43.314 0.13 1 1502 131 131 ARG N N 119.062 0.12 1 1503 131 131 ARG NE N 86.800 0.12 1 1504 132 132 LEU H H 8.725 0.025 1 1505 132 132 LEU HA H 4.908 0.025 1 1506 132 132 LEU HB2 H 1.370 0.025 2 1507 132 132 LEU HB3 H 1.285 0.025 2 1508 132 132 LEU HG H 1.485 0.025 1 1509 132 132 LEU HD1 H 0.515 0.025 2 1510 132 132 LEU HD2 H 0.333 0.025 2 1511 132 132 LEU C C 177.117 0.13 1 1512 132 132 LEU CA C 53.081 0.13 1 1513 132 132 LEU CB C 45.757 0.13 1 1514 132 132 LEU CG C 26.772 0.13 1 1515 132 132 LEU CD1 C 25.324 0.13 2 1516 132 132 LEU CD2 C 24.404 0.13 2 1517 132 132 LEU N N 120.388 0.12 1 1518 133 133 ASN H H 8.551 0.025 1 1519 133 133 ASN HA H 4.698 0.025 1 1520 133 133 ASN HB2 H 2.657 0.025 2 1521 133 133 ASN HB3 H 3.438 0.025 2 1522 133 133 ASN HD21 H 7.374 0.025 2 1523 133 133 ASN HD22 H 7.580 0.025 2 1524 133 133 ASN C C 178.032 0.13 1 1525 133 133 ASN CA C 50.767 0.13 1 1526 133 133 ASN CB C 39.322 0.13 1 1527 133 133 ASN N N 121.549 0.12 1 1528 133 133 ASN ND2 N 111.492 0.12 1 1529 134 134 GLU H H 8.968 0.025 1 1530 134 134 GLU HA H 3.973 0.025 1 1531 134 134 GLU HB2 H 2.038 0.025 2 1532 134 134 GLU HB3 H 2.038 0.025 2 1533 134 134 GLU HG2 H 2.345 0.025 2 1534 134 134 GLU HG3 H 2.345 0.025 2 1535 134 134 GLU C C 177.525 0.13 1 1536 134 134 GLU CA C 59.538 0.13 1 1537 134 134 GLU CB C 29.063 0.13 1 1538 134 134 GLU CG C 36.547 0.13 1 1539 134 134 GLU N N 118.531 0.12 1 1540 135 135 GLU H H 7.585 0.025 1 1541 135 135 GLU HA H 4.286 0.025 1 1542 135 135 GLU HB2 H 2.194 0.025 2 1543 135 135 GLU HB3 H 1.891 0.025 2 1544 135 135 GLU HG2 H 2.194 0.025 2 1545 135 135 GLU HG3 H 2.194 0.025 2 1546 135 135 GLU C C 175.672 0.13 1 1547 135 135 GLU CA C 55.998 0.13 1 1548 135 135 GLU CB C 29.067 0.13 1 1549 135 135 GLU CG C 36.697 0.13 1 1550 135 135 GLU N N 117.639 0.12 1 1551 136 136 LEU H H 8.037 0.025 1 1552 136 136 LEU HA H 3.505 0.025 1 1553 136 136 LEU HB2 H 1.997 0.025 2 1554 136 136 LEU HB3 H 1.542 0.025 2 1555 136 136 LEU HG H 1.385 0.025 1 1556 136 136 LEU HD1 H 0.836 0.025 2 1557 136 136 LEU HD2 H 0.770 0.025 2 1558 136 136 LEU C C 175.243 0.13 1 1559 136 136 LEU CA C 56.297 0.13 1 1560 136 136 LEU CB C 38.518 0.13 1 1561 136 136 LEU CG C 27.559 0.13 1 1562 136 136 LEU CD1 C 25.290 0.13 2 1563 136 136 LEU CD2 C 23.627 0.13 2 1564 136 136 LEU N N 114.467 0.12 1 1565 137 137 ASP H H 7.840 0.025 1 1566 137 137 ASP HA H 4.644 0.025 1 1567 137 137 ASP HB2 H 2.610 0.025 2 1568 137 137 ASP HB3 H 2.452 0.025 2 1569 137 137 ASP C C 176.076 0.13 1 1570 137 137 ASP CA C 52.268 0.13 1 1571 137 137 ASP CB C 42.697 0.13 1 1572 137 137 ASP N N 117.934 0.12 1 1573 138 138 PHE H H 8.380 0.025 1 1574 138 138 PHE HA H 5.130 0.025 1 1575 138 138 PHE HB2 H 2.861 0.025 2 1576 138 138 PHE HB3 H 2.861 0.025 2 1577 138 138 PHE HD1 H 7.121 0.025 3 1578 138 138 PHE HD2 H 7.121 0.025 3 1579 138 138 PHE HE1 H 7.235 0.025 3 1580 138 138 PHE HE2 H 7.235 0.025 3 1581 138 138 PHE C C 177.361 0.13 1 1582 138 138 PHE CA C 57.432 0.13 1 1583 138 138 PHE CB C 41.683 0.13 1 1584 138 138 PHE CD1 C 131.564 0.13 3 1585 138 138 PHE CD2 C 131.564 0.13 3 1586 138 138 PHE CE1 C 131.641 0.13 3 1587 138 138 PHE CE2 C 131.641 0.13 3 1588 138 138 PHE N N 118.215 0.12 1 1589 139 139 GLU H H 9.096 0.025 1 1590 139 139 GLU HA H 4.584 0.025 1 1591 139 139 GLU HB2 H 1.777 0.025 2 1592 139 139 GLU HB3 H 1.980 0.025 2 1593 139 139 GLU HG2 H 2.339 0.025 2 1594 139 139 GLU HG3 H 2.248 0.025 2 1595 139 139 GLU C C 173.783 0.13 1 1596 139 139 GLU CA C 56.164 0.13 1 1597 139 139 GLU CB C 32.176 0.13 1 1598 139 139 GLU CG C 36.586 0.13 1 1599 139 139 GLU N N 122.909 0.12 1 1600 140 140 LEU H H 8.652 0.025 1 1601 140 140 LEU HA H 5.429 0.025 1 1602 140 140 LEU HB2 H 1.906 0.025 2 1603 140 140 LEU HB3 H 1.234 0.025 2 1604 140 140 LEU HG H 1.483 0.025 1 1605 140 140 LEU HD1 H 0.853 0.025 2 1606 140 140 LEU HD2 H 0.812 0.025 2 1607 140 140 LEU C C 175.922 0.13 1 1608 140 140 LEU CA C 53.200 0.13 1 1609 140 140 LEU CB C 45.279 0.13 1 1610 140 140 LEU CG C 27.711 0.13 1 1611 140 140 LEU CD1 C 23.672 0.13 2 1612 140 140 LEU CD2 C 26.138 0.13 2 1613 140 140 LEU N N 127.840 0.12 1 1614 141 141 TYR H H 9.719 0.025 1 1615 141 141 TYR HA H 4.756 0.025 1 1616 141 141 TYR HB2 H 2.394 0.025 2 1617 141 141 TYR HB3 H 1.965 0.025 2 1618 141 141 TYR HD1 H 6.898 0.025 3 1619 141 141 TYR HD2 H 6.898 0.025 3 1620 141 141 TYR HE1 H 6.615 0.025 3 1621 141 141 TYR HE2 H 6.615 0.025 3 1622 141 141 TYR C C 173.859 0.13 1 1623 141 141 TYR CA C 56.980 0.13 1 1624 141 141 TYR CB C 39.459 0.13 1 1625 141 141 TYR CD1 C 133.230 0.13 3 1626 141 141 TYR CD2 C 133.182 0.13 3 1627 141 141 TYR CE1 C 118.312 0.13 3 1628 141 141 TYR CE2 C 118.312 0.13 3 1629 141 141 TYR N N 131.050 0.12 1 1630 142 142 VAL H H 8.198 0.025 1 1631 142 142 VAL HA H 4.710 0.025 1 1632 142 142 VAL HB H 1.754 0.025 1 1633 142 142 VAL HG1 H 0.768 0.025 2 1634 142 142 VAL HG2 H 0.863 0.025 2 1635 142 142 VAL CA C 56.844 0.13 1 1636 142 142 VAL CB C 32.660 0.13 1 1637 142 142 VAL CG1 C 23.859 0.13 2 1638 142 142 VAL CG2 C 19.663 0.13 2 1639 142 142 VAL N N 117.974 0.12 1 1640 143 143 PRO HA H 3.766 0.025 1 1641 143 143 PRO HB2 H 0.901 0.025 2 1642 143 143 PRO HB3 H 0.901 0.025 2 1643 143 143 PRO HG2 H 1.107 0.025 2 1644 143 143 PRO HG3 H 1.340 0.025 2 1645 143 143 PRO HD2 H 3.481 0.025 2 1646 143 143 PRO HD3 H 1.058 0.025 2 1647 143 143 PRO CA C 63.785 0.13 1 1648 143 143 PRO CB C 30.636 0.13 1 1649 143 143 PRO CG C 26.920 0.13 1 1650 143 143 PRO CD C 48.882 0.13 1 1651 144 144 TYR H H 8.826 0.025 1 1652 144 144 TYR HA H 4.768 0.025 1 1653 144 144 TYR HB2 H 2.670 0.025 2 1654 144 144 TYR HB3 H 3.504 0.025 2 1655 144 144 TYR HD1 H 7.285 0.025 3 1656 144 144 TYR HD2 H 7.285 0.025 3 1657 144 144 TYR HE1 H 6.849 0.025 3 1658 144 144 TYR HE2 H 6.849 0.025 3 1659 144 144 TYR CA C 57.135 0.13 1 1660 144 144 TYR CB C 37.800 0.13 1 1661 144 144 TYR CD1 C 133.367 0.13 3 1662 144 144 TYR CD2 C 133.367 0.13 3 1663 144 144 TYR CE1 C 117.811 0.13 3 1664 144 144 TYR CE2 C 117.811 0.13 3 1665 144 144 TYR N N 117.384 0.12 1 1666 145 145 GLY H H 7.742 0.025 1 1667 145 145 GLY HA2 H 3.731 0.025 2 1668 145 145 GLY HA3 H 4.569 0.025 2 1669 145 145 GLY C C 173.847 0.13 1 1670 145 145 GLY CA C 44.571 0.13 1 1671 145 145 GLY N N 108.500 0.12 1 1672 146 146 LEU H H 8.663 0.025 1 1673 146 146 LEU HA H 4.209 0.025 1 1674 146 146 LEU HB2 H 1.639 0.025 2 1675 146 146 LEU HB3 H 1.504 0.025 2 1676 146 146 LEU HG H 1.643 0.025 1 1677 146 146 LEU HD1 H 0.807 0.025 2 1678 146 146 LEU HD2 H 0.747 0.025 2 1679 146 146 LEU C C 178.303 0.13 1 1680 146 146 LEU CA C 55.027 0.13 1 1681 146 146 LEU CB C 43.708 0.13 1 1682 146 146 LEU CG C 27.205 0.13 1 1683 146 146 LEU CD1 C 25.186 0.13 2 1684 146 146 LEU CD2 C 24.040 0.13 2 1685 146 146 LEU N N 118.600 0.12 1 1686 147 147 GLU H H 8.784 0.025 1 1687 147 147 GLU HA H 3.763 0.025 1 1688 147 147 GLU HB2 H 2.163 0.025 2 1689 147 147 GLU HB3 H 1.984 0.025 2 1690 147 147 GLU HG2 H 2.279 0.025 2 1691 147 147 GLU HG3 H 2.458 0.025 2 1692 147 147 GLU C C 178.056 0.13 1 1693 147 147 GLU CA C 62.204 0.13 1 1694 147 147 GLU CB C 29.179 0.13 1 1695 147 147 GLU CG C 37.248 0.13 1 1696 147 147 GLU N N 120.980 0.12 1 1697 148 148 ASP H H 8.996 0.025 1 1698 148 148 ASP HA H 4.230 0.025 1 1699 148 148 ASP HB2 H 3.009 0.025 2 1700 148 148 ASP HB3 H 2.543 0.025 2 1701 148 148 ASP C C 179.003 0.13 1 1702 148 148 ASP CA C 58.252 0.13 1 1703 148 148 ASP CB C 39.099 0.13 1 1704 148 148 ASP N N 118.563 0.12 1 1705 149 149 ILE H H 7.260 0.025 1 1706 149 149 ILE HA H 3.555 0.025 1 1707 149 149 ILE HB H 1.744 0.025 1 1708 149 149 ILE HG12 H 0.561 0.025 2 1709 149 149 ILE HG13 H 0.608 0.025 2 1710 149 149 ILE HG2 H 0.440 0.025 1 1711 149 149 ILE HD1 H 0.613 0.025 1 1712 149 149 ILE C C 179.093 0.13 1 1713 149 149 ILE CA C 65.989 0.13 1 1714 149 149 ILE CB C 37.993 0.13 1 1715 149 149 ILE CG1 C 30.543 0.13 1 1716 149 149 ILE CG2 C 18.125 0.13 1 1717 149 149 ILE CD1 C 13.478 0.13 1 1718 149 149 ILE N N 116.534 0.12 1 1719 150 150 LEU H H 8.044 0.025 1 1720 150 150 LEU HA H 3.790 0.025 1 1721 150 150 LEU HB2 H 1.706 0.025 2 1722 150 150 LEU HB3 H 1.492 0.025 2 1723 150 150 LEU HG H 1.701 0.025 1 1724 150 150 LEU HD1 H 0.807 0.025 2 1725 150 150 LEU HD2 H 0.759 0.025 2 1726 150 150 LEU C C 177.284 0.13 1 1727 150 150 LEU CA C 57.094 0.13 1 1728 150 150 LEU CB C 41.319 0.13 1 1729 150 150 LEU CG C 27.105 0.13 1 1730 150 150 LEU CD1 C 25.933 0.13 2 1731 150 150 LEU CD2 C 23.044 0.13 2 1732 150 150 LEU N N 116.469 0.12 1 1733 151 151 ASN H H 7.943 0.025 1 1734 151 151 ASN HA H 4.931 0.025 1 1735 151 151 ASN HB2 H 2.672 0.025 2 1736 151 151 ASN HB3 H 2.994 0.025 2 1737 151 151 ASN HD21 H 7.618 0.025 2 1738 151 151 ASN HD22 H 7.014 0.025 2 1739 151 151 ASN C C 174.886 0.13 1 1740 151 151 ASN CA C 52.512 0.13 1 1741 151 151 ASN CB C 38.896 0.13 1 1742 151 151 ASN N N 111.037 0.12 1 1743 151 151 ASN ND2 N 113.600 0.12 1 1744 152 152 PHE H H 7.920 0.025 1 1745 152 152 PHE HA H 3.364 0.025 1 1746 152 152 PHE HB2 H 2.901 0.025 2 1747 152 152 PHE HB3 H 2.586 0.025 2 1748 152 152 PHE HD1 H 6.329 0.025 3 1749 152 152 PHE HD2 H 6.329 0.025 3 1750 152 152 PHE HE1 H 6.878 0.025 3 1751 152 152 PHE HE2 H 6.878 0.025 3 1752 152 152 PHE HZ H 7.231 0.025 1 1753 152 152 PHE C C 173.328 0.13 1 1754 152 152 PHE CA C 59.743 0.13 1 1755 152 152 PHE CB C 36.216 0.13 1 1756 152 152 PHE CD1 C 131.955 0.13 3 1757 152 152 PHE CD2 C 131.955 0.13 3 1758 152 152 PHE CE1 C 130.939 0.13 3 1759 152 152 PHE CE2 C 130.939 0.13 3 1760 152 152 PHE CZ C 128.760 0.13 1 1761 152 152 PHE N N 117.860 0.12 1 1762 153 153 GLN H H 8.695 0.025 1 1763 153 153 GLN HA H 5.051 0.025 1 1764 153 153 GLN HB2 H 1.722 0.025 2 1765 153 153 GLN HB3 H 1.782 0.025 2 1766 153 153 GLN HG2 H 2.087 0.025 2 1767 153 153 GLN HG3 H 2.254 0.025 2 1768 153 153 GLN HE21 H 7.344 0.025 2 1769 153 153 GLN HE22 H 6.792 0.025 2 1770 153 153 GLN C C 175.659 0.13 1 1771 153 153 GLN CA C 54.449 0.13 1 1772 153 153 GLN CB C 31.976 0.13 1 1773 153 153 GLN CG C 34.283 0.13 1 1774 153 153 GLN N N 114.927 0.12 1 1775 153 153 GLN NE2 N 111.021 0.12 1 1776 154 154 VAL H H 8.999 0.025 1 1777 154 154 VAL HA H 4.274 0.025 1 1778 154 154 VAL HB H 2.134 0.025 1 1779 154 154 VAL HG1 H 1.285 0.025 2 1780 154 154 VAL HG2 H 0.923 0.025 2 1781 154 154 VAL C C 173.646 0.13 1 1782 154 154 VAL CA C 62.502 0.13 1 1783 154 154 VAL CB C 32.729 0.13 1 1784 154 154 VAL CG1 C 22.942 0.13 2 1785 154 154 VAL CG2 C 21.363 0.13 2 1786 154 154 VAL N N 126.006 0.12 1 1787 155 155 ARG H H 9.104 0.025 1 1788 155 155 ARG HA H 5.173 0.025 1 1789 155 155 ARG HB2 H 1.928 0.025 2 1790 155 155 ARG HB3 H 1.575 0.025 2 1791 155 155 ARG HG2 H 1.759 0.025 2 1792 155 155 ARG HG3 H 1.462 0.025 2 1793 155 155 ARG HD2 H 3.242 0.025 2 1794 155 155 ARG HE H 8.932 0.025 1 1795 155 155 ARG CA C 53.239 0.13 1 1796 155 155 ARG CB C 33.938 0.13 1 1797 155 155 ARG CG C 26.489 0.13 1 1798 155 155 ARG CD C 44.124 0.13 1 1799 155 155 ARG N N 127.601 0.12 1 1800 155 155 ARG NE N 85.326 0.12 1 1801 156 156 PRO HA H 5.280 0.025 1 1802 156 156 PRO HB2 H 1.019 0.025 2 1803 156 156 PRO HB3 H 1.681 0.025 2 1804 156 156 PRO HG2 H 1.241 0.025 2 1805 156 156 PRO HG3 H 1.609 0.025 2 1806 156 156 PRO HD2 H 3.540 0.025 2 1807 156 156 PRO HD3 H 3.419 0.025 2 1808 156 156 PRO CA C 61.431 0.13 1 1809 156 156 PRO CB C 31.685 0.13 1 1810 156 156 PRO CG C 27.396 0.13 1 1811 156 156 PRO CD C 49.891 0.13 1 1812 157 157 THR H H 7.851 0.025 1 1813 157 157 THR HA H 3.805 0.025 1 1814 157 157 THR HB H 4.629 0.025 1 1815 157 157 THR HG2 H 1.049 0.025 1 1816 157 157 THR CA C 60.483 0.13 1 1817 157 157 THR CB C 69.003 0.13 1 1818 157 157 THR CG2 C 23.302 0.13 1 1819 157 157 THR N N 110.738 0.12 1 1820 158 158 PRO HA H 4.200 0.025 1 1821 158 158 PRO HB2 H 2.466 0.025 2 1822 158 158 PRO HB3 H 2.466 0.025 2 1823 158 158 PRO HG2 H 2.380 0.025 2 1824 158 158 PRO HG3 H 2.070 0.025 2 1825 158 158 PRO HD2 H 3.826 0.025 2 1826 158 158 PRO HD3 H 3.254 0.025 2 1827 158 158 PRO CA C 66.111 0.13 1 1828 158 158 PRO CB C 31.865 0.13 1 1829 158 158 PRO CG C 28.076 0.13 1 1830 158 158 PRO CD C 50.142 0.13 1 1831 159 159 HIS H H 8.487 0.025 1 1832 159 159 HIS HA H 4.305 0.025 1 1833 159 159 HIS HB2 H 3.569 0.025 2 1834 159 159 HIS HB3 H 2.939 0.025 2 1835 159 159 HIS C C 179.057 0.13 1 1836 159 159 HIS CA C 59.753 0.13 1 1837 159 159 HIS CB C 32.521 0.13 1 1838 159 159 HIS CD2 C 123.353 0.13 1 1839 159 159 HIS N N 113.209 0.12 1 1840 160 160 PHE H H 7.696 0.025 1 1841 160 160 PHE HA H 3.633 0.025 1 1842 160 160 PHE HB2 H 3.389 0.025 2 1843 160 160 PHE HB3 H 2.955 0.025 2 1844 160 160 PHE HD1 H 7.425 0.025 3 1845 160 160 PHE HD2 H 7.425 0.025 3 1846 160 160 PHE HE1 H 7.629 0.025 3 1847 160 160 PHE HE2 H 7.629 0.025 3 1848 160 160 PHE HZ H 7.638 0.025 1 1849 160 160 PHE C C 175.438 0.13 1 1850 160 160 PHE CA C 63.007 0.13 1 1851 160 160 PHE CB C 39.058 0.13 1 1852 160 160 PHE CD1 C 132.279 0.13 3 1853 160 160 PHE CD2 C 132.279 0.13 3 1854 160 160 PHE CE1 C 132.009 0.13 3 1855 160 160 PHE CE2 C 132.009 0.13 3 1856 160 160 PHE CZ C 130.427 0.13 1 1857 160 160 PHE N N 121.221 0.12 1 1858 161 161 LEU H H 7.809 0.025 1 1859 161 161 LEU HA H 4.268 0.025 1 1860 161 161 LEU HB2 H 1.538 0.025 2 1861 161 161 LEU HB3 H 1.603 0.025 2 1862 161 161 LEU HG H 1.509 0.025 1 1863 161 161 LEU HD1 H 0.854 0.025 2 1864 161 161 LEU HD2 H 0.960 0.025 2 1865 161 161 LEU C C 179.191 0.13 1 1866 161 161 LEU CA C 57.015 0.13 1 1867 161 161 LEU CB C 43.453 0.13 1 1868 161 161 LEU CG C 27.250 0.13 1 1869 161 161 LEU CD1 C 25.400 0.13 2 1870 161 161 LEU CD2 C 24.968 0.13 2 1871 161 161 LEU N N 116.468 0.12 1 1872 162 162 GLU H H 7.195 0.025 1 1873 162 162 GLU HA H 4.106 0.025 1 1874 162 162 GLU HB2 H 1.993 0.025 2 1875 162 162 GLU HB3 H 2.141 0.025 2 1876 162 162 GLU HG2 H 2.297 0.025 2 1877 162 162 GLU HG3 H 2.381 0.025 2 1878 162 162 GLU C C 176.027 0.13 1 1879 162 162 GLU CA C 57.024 0.13 1 1880 162 162 GLU CB C 30.659 0.13 1 1881 162 162 GLU CG C 35.962 0.13 1 1882 162 162 GLU N N 113.016 0.12 1 1883 163 163 ASN H H 7.371 0.025 1 1884 163 163 ASN HA H 4.988 0.025 1 1885 163 163 ASN HB2 H 2.637 0.025 2 1886 163 163 ASN HB3 H 2.173 0.025 2 1887 163 163 ASN HD21 H 7.985 0.025 2 1888 163 163 ASN HD22 H 6.787 0.025 2 1889 163 163 ASN C C 174.300 0.13 1 1890 163 163 ASN CA C 53.312 0.13 1 1891 163 163 ASN CB C 43.400 0.13 1 1892 163 163 ASN N N 117.424 0.12 1 1893 163 163 ASN ND2 N 113.144 0.12 1 1894 164 164 GLU H H 9.328 0.025 1 1895 164 164 GLU HA H 4.034 0.025 1 1896 164 164 GLU HB2 H 2.082 0.025 2 1897 164 164 GLU HB3 H 2.042 0.025 2 1898 164 164 GLU HG2 H 2.350 0.025 2 1899 164 164 GLU HG3 H 2.378 0.025 2 1900 164 164 GLU C C 178.966 0.13 1 1901 164 164 GLU CA C 60.197 0.13 1 1902 164 164 GLU CB C 29.592 0.13 1 1903 164 164 GLU CG C 36.499 0.13 1 1904 164 164 GLU N N 127.459 0.12 1 1905 165 165 ASP H H 7.975 0.025 1 1906 165 165 ASP HA H 4.665 0.025 1 1907 165 165 ASP HB2 H 2.977 0.025 2 1908 165 165 ASP HB3 H 2.712 0.025 2 1909 165 165 ASP C C 180.914 0.13 1 1910 165 165 ASP CA C 57.455 0.13 1 1911 165 165 ASP CB C 39.999 0.13 1 1912 165 165 ASP N N 120.461 0.12 1 1913 166 166 ARG H H 8.415 0.025 1 1914 166 166 ARG HA H 3.944 0.025 1 1915 166 166 ARG HB2 H 2.203 0.025 2 1916 166 166 ARG HB3 H 1.069 0.025 2 1917 166 166 ARG CA C 61.927 0.13 1 1918 166 166 ARG CB C 29.493 0.13 1 1919 166 166 ARG N N 122.250 0.12 1 1920 167 167 MET H H 8.490 0.025 1 1921 167 167 MET HA H 5.149 0.025 1 1922 167 167 MET HB2 H 2.249 0.025 2 1923 167 167 MET HB3 H 2.153 0.025 2 1924 167 167 MET HG2 H 2.713 0.025 2 1925 167 167 MET HG3 H 3.049 0.025 2 1926 167 167 MET HE H 1.865 0.025 1 1927 167 167 MET C C 180.465 0.13 1 1928 167 167 MET CA C 55.908 0.13 1 1929 167 167 MET CB C 29.373 0.13 1 1930 167 167 MET CG C 32.449 0.13 1 1931 167 167 MET CE C 15.440 0.13 1 1932 167 167 MET N N 119.925 0.12 1 1933 168 168 GLU H H 8.199 0.025 1 1934 168 168 GLU HA H 4.310 0.025 1 1935 168 168 GLU HB2 H 2.264 0.025 2 1936 168 168 GLU HB3 H 2.264 0.025 2 1937 168 168 GLU HG2 H 2.358 0.025 2 1938 168 168 GLU HG3 H 2.497 0.025 2 1939 168 168 GLU C C 179.729 0.13 1 1940 168 168 GLU CA C 59.803 0.13 1 1941 168 168 GLU CB C 29.318 0.13 1 1942 168 168 GLU CG C 36.149 0.13 1 1943 168 168 GLU N N 122.487 0.12 1 1944 169 169 LEU H H 7.611 0.025 1 1945 169 169 LEU HA H 4.360 0.025 1 1946 169 169 LEU HB2 H 2.393 0.025 2 1947 169 169 LEU HB3 H 1.851 0.025 2 1948 169 169 LEU HG H 1.794 0.025 1 1949 169 169 LEU HD1 H 1.244 0.025 2 1950 169 169 LEU HD2 H 1.125 0.025 2 1951 169 169 LEU C C 179.110 0.13 1 1952 169 169 LEU CA C 58.208 0.13 1 1953 169 169 LEU CB C 41.884 0.13 1 1954 169 169 LEU CG C 27.727 0.13 1 1955 169 169 LEU CD1 C 26.256 0.13 2 1956 169 169 LEU CD2 C 24.094 0.13 2 1957 169 169 LEU N N 122.717 0.12 1 1958 170 170 TYR H H 9.107 0.025 1 1959 170 170 TYR HA H 4.096 0.025 1 1960 170 170 TYR HB2 H 3.869 0.025 2 1961 170 170 TYR HB3 H 3.412 0.025 2 1962 170 170 TYR HD1 H 6.870 0.025 3 1963 170 170 TYR HD2 H 6.870 0.025 3 1964 170 170 TYR C C 177.778 0.13 1 1965 170 170 TYR CA C 61.792 0.13 1 1966 170 170 TYR CB C 39.323 0.13 1 1967 170 170 TYR CD2 C 133.258 0.13 3 1968 170 170 TYR N N 121.252 0.12 1 1969 171 171 GLN H H 8.338 0.025 1 1970 171 171 GLN HA H 4.010 0.025 1 1971 171 171 GLN HB2 H 2.278 0.025 2 1972 171 171 GLN HB3 H 2.345 0.025 2 1973 171 171 GLN HG2 H 2.706 0.025 2 1974 171 171 GLN HG3 H 2.749 0.025 2 1975 171 171 GLN HE21 H 7.322 0.025 2 1976 171 171 GLN HE22 H 6.917 0.025 2 1977 171 171 GLN C C 179.781 0.13 1 1978 171 171 GLN CA C 58.629 0.13 1 1979 171 171 GLN CB C 28.876 0.13 1 1980 171 171 GLN CG C 34.002 0.13 1 1981 171 171 GLN N N 116.433 0.12 1 1982 171 171 GLN NE2 N 110.338 0.12 1 1983 172 172 THR H H 8.479 0.025 1 1984 172 172 THR HA H 4.006 0.025 1 1985 172 172 THR HB H 4.357 0.025 1 1986 172 172 THR HG2 H 1.316 0.025 1 1987 172 172 THR CA C 66.060 0.13 1 1988 172 172 THR CB C 69.040 0.13 1 1989 172 172 THR CG2 C 21.745 0.13 1 1990 172 172 THR N N 116.414 0.12 1 1991 174 174 LEU H H 7.501 0.025 1 1992 174 174 LEU HA H 3.560 0.025 1 1993 174 174 LEU HB2 H 1.500 0.025 2 1994 174 174 LEU HB3 H 1.214 0.025 2 1995 174 174 LEU HG H 1.298 0.025 1 1996 174 174 LEU HD1 H 0.507 0.025 2 1997 174 174 LEU HD2 H 0.485 0.025 2 1998 174 174 LEU CA C 57.518 0.13 1 1999 174 174 LEU CB C 41.549 0.13 1 2000 174 174 LEU CG C 26.838 0.13 1 2001 174 174 LEU CD1 C 25.093 0.13 2 2002 174 174 LEU CD2 C 23.845 0.13 2 2003 174 174 LEU N N 119.320 0.12 1 2004 175 175 SER H H 7.630 0.025 1 2005 175 175 SER HA H 4.190 0.025 1 2006 175 175 SER HB2 H 3.877 0.025 2 2007 175 175 SER HB3 H 3.877 0.025 2 2008 175 175 SER CA C 60.180 0.13 1 2009 175 175 SER CB C 63.022 0.13 1 2010 175 175 SER N N 114.260 0.12 1 2011 176 176 LYS H H 7.307 0.025 1 2012 176 176 LYS HA H 4.205 0.025 1 2013 176 176 LYS HB2 H 1.841 0.025 2 2014 176 176 LYS HB3 H 1.841 0.025 2 2015 176 176 LYS HG2 H 1.248 0.025 2 2016 176 176 LYS HG3 H 1.320 0.025 2 2017 176 176 LYS HD2 H 1.549 0.025 2 2018 176 176 LYS HD3 H 1.549 0.025 2 2019 176 176 LYS HE2 H 2.904 0.025 2 2020 176 176 LYS HE3 H 2.871 0.025 2 2021 176 176 LYS CA C 56.600 0.13 1 2022 176 176 LYS CB C 33.005 0.13 1 2023 176 176 LYS CG C 24.877 0.13 1 2024 176 176 LYS CD C 28.937 0.13 1 2025 176 176 LYS CE C 42.317 0.13 1 2026 176 176 LYS N N 119.618 0.12 1 2027 177 177 LYS H H 7.605 0.025 1 2028 177 177 LYS HA H 4.081 0.025 1 2029 177 177 LYS HB2 H 1.353 0.025 2 2030 177 177 LYS HB3 H 1.353 0.025 2 2031 177 177 LYS HG2 H 1.216 0.025 2 2032 177 177 LYS HG3 H 1.216 0.025 2 2033 177 177 LYS HD2 H 1.257 0.025 2 2034 177 177 LYS HD3 H 1.300 0.025 2 2035 177 177 LYS HE2 H 2.782 0.025 2 2036 177 177 LYS HE3 H 2.699 0.025 2 2037 177 177 LYS CA C 56.498 0.13 1 2038 177 177 LYS CB C 32.175 0.13 1 2039 177 177 LYS CG C 24.640 0.13 1 2040 177 177 LYS CD C 28.674 0.13 1 2041 177 177 LYS CE C 42.378 0.13 1 2042 177 177 LYS N N 118.371 0.12 1 2043 178 178 ASN H H 8.083 0.025 1 2044 178 178 ASN HA H 4.736 0.025 1 2045 178 178 ASN HB2 H 2.916 0.025 2 2046 178 178 ASN HB3 H 2.836 0.025 2 2047 178 178 ASN HD21 H 7.544 0.025 2 2048 178 178 ASN HD22 H 6.798 0.025 2 2049 178 178 ASN CA C 53.468 0.13 1 2050 178 178 ASN CB C 38.000 0.13 1 2051 178 178 ASN N N 116.843 0.12 1 2052 178 178 ASN ND2 N 111.154 0.12 1 2053 179 179 TRP H H 8.144 0.025 1 2054 179 179 TRP HA H 4.837 0.025 1 2055 179 179 TRP HB2 H 3.791 0.025 2 2056 179 179 TRP HB3 H 3.455 0.025 2 2057 179 179 TRP HD1 H 7.505 0.025 1 2058 179 179 TRP HE1 H 10.510 0.025 1 2059 179 179 TRP HE3 H 6.852 0.025 1 2060 179 179 TRP HZ2 H 7.553 0.025 1 2061 179 179 TRP HZ3 H 7.701 0.025 1 2062 179 179 TRP HH2 H 6.912 0.025 1 2063 179 179 TRP C C 178.499 0.13 1 2064 179 179 TRP CA C 58.798 0.13 1 2065 179 179 TRP CB C 30.497 0.13 1 2066 179 179 TRP CD1 C 124.301 0.13 1 2067 179 179 TRP CE3 C 120.987 0.13 1 2068 179 179 TRP CZ2 C 115.088 0.13 1 2069 179 179 TRP CZ3 C 123.499 0.13 1 2070 179 179 TRP CH2 C 124.201 0.13 1 2071 179 179 TRP N N 119.065 0.12 1 2072 179 179 TRP NE1 N 129.115 0.12 1 2073 180 180 GLN H H 9.408 0.025 1 2074 180 180 GLN HA H 4.466 0.025 1 2075 180 180 GLN HB2 H 2.212 0.025 2 2076 180 180 GLN HB3 H 2.212 0.025 2 2077 180 180 GLN HG2 H 2.453 0.025 2 2078 180 180 GLN HG3 H 2.536 0.025 2 2079 180 180 GLN HE21 H 6.845 0.025 2 2080 180 180 GLN HE22 H 7.422 0.025 2 2081 180 180 GLN C C 176.630 0.13 1 2082 180 180 GLN CA C 57.604 0.13 1 2083 180 180 GLN CB C 28.291 0.13 1 2084 180 180 GLN CG C 34.737 0.13 1 2085 180 180 GLN N N 117.650 0.12 1 2086 180 180 GLN NE2 N 111.975 0.12 1 2087 181 181 GLU H H 7.549 0.025 1 2088 181 181 GLU HA H 4.042 0.025 1 2089 181 181 GLU HB2 H 2.035 0.025 2 2090 181 181 GLU HB3 H 2.035 0.025 2 2091 181 181 GLU HG2 H 2.313 0.025 2 2092 181 181 GLU HG3 H 2.245 0.025 2 2093 181 181 GLU C C 176.269 0.13 1 2094 181 181 GLU CA C 57.907 0.13 1 2095 181 181 GLU CB C 29.788 0.13 1 2096 181 181 GLU CG C 36.538 0.13 1 2097 181 181 GLU N N 116.947 0.12 1 2098 182 182 LYS H H 7.140 0.025 1 2099 182 182 LYS HA H 3.818 0.025 1 2100 182 182 LYS HB2 H 0.819 0.025 2 2101 182 182 LYS HB3 H 0.331 0.025 2 2102 182 182 LYS HG2 H 0.484 0.025 2 2103 182 182 LYS HG3 H 0.959 0.025 2 2104 182 182 LYS HD2 H 1.219 0.025 2 2105 182 182 LYS HD3 H 1.078 0.025 2 2106 182 182 LYS HE2 H 2.686 0.025 2 2107 182 182 LYS HE3 H 2.745 0.025 2 2108 182 182 LYS C C 176.817 0.13 1 2109 182 182 LYS CA C 57.655 0.13 1 2110 182 182 LYS CB C 32.495 0.13 1 2111 182 182 LYS CG C 24.870 0.13 1 2112 182 182 LYS CD C 29.185 0.13 1 2113 182 182 LYS CE C 42.044 0.13 1 2114 182 182 LYS N N 118.487 0.12 1 2115 183 183 TRP H H 7.910 0.025 1 2116 183 183 TRP HA H 4.753 0.025 1 2117 183 183 TRP HB2 H 2.711 0.025 2 2118 183 183 TRP HB3 H 2.952 0.025 2 2119 183 183 TRP HD1 H 7.227 0.025 1 2120 183 183 TRP HE1 H 9.774 0.025 1 2121 183 183 TRP HE3 H 7.108 0.025 1 2122 183 183 TRP HZ2 H 7.348 0.025 1 2123 183 183 TRP HZ3 H 6.990 0.025 1 2124 183 183 TRP HH2 H 7.692 0.025 1 2125 183 183 TRP C C 175.723 0.13 1 2126 183 183 TRP CA C 57.770 0.13 1 2127 183 183 TRP CB C 27.068 0.13 1 2128 183 183 TRP CD1 C 125.004 0.13 1 2129 183 183 TRP CE3 C 125.043 0.13 1 2130 183 183 TRP CZ2 C 113.629 0.13 1 2131 183 183 TRP N N 119.924 0.12 1 2132 183 183 TRP NE1 N 127.206 0.12 1 2133 184 184 LYS H H 8.118 0.025 1 2134 184 184 LYS HA H 4.382 0.025 1 2135 184 184 LYS HB2 H 1.828 0.025 2 2136 184 184 LYS HB3 H 1.716 0.025 2 2137 184 184 LYS HG2 H 1.464 0.025 2 2138 184 184 LYS HG3 H 1.367 0.025 2 2139 184 184 LYS HD2 H 1.624 0.025 2 2140 184 184 LYS HD3 H 1.624 0.025 2 2141 184 184 LYS HE2 H 2.944 0.025 2 2142 184 184 LYS HE3 H 3.018 0.025 2 2143 184 184 LYS C C 177.522 0.13 1 2144 184 184 LYS CA C 58.237 0.13 1 2145 184 184 LYS CB C 32.413 0.13 1 2146 184 184 LYS CG C 24.832 0.13 1 2147 184 184 LYS CD C 29.191 0.13 1 2148 184 184 LYS CE C 42.187 0.13 1 2149 184 184 LYS N N 120.461 0.12 1 2150 185 185 ASN H H 8.781 0.025 1 2151 185 185 ASN HA H 4.487 0.025 1 2152 185 185 ASN HB2 H 2.497 0.025 2 2153 185 185 ASN HB3 H 2.360 0.025 2 2154 185 185 ASN HD21 H 7.082 0.025 2 2155 185 185 ASN HD22 H 7.084 0.025 2 2156 185 185 ASN C C 174.723 0.13 1 2157 185 185 ASN CA C 52.953 0.13 1 2158 185 185 ASN CB C 36.543 0.13 1 2159 185 185 ASN N N 114.046 0.12 1 2160 185 185 ASN ND2 N 112.329 0.12 1 2161 186 186 LEU H H 7.219 0.025 1 2162 186 186 LEU HA H 4.369 0.025 1 2163 186 186 LEU HB2 H 1.597 0.025 2 2164 186 186 LEU HB3 H 0.849 0.025 2 2165 186 186 LEU HG H 0.771 0.025 1 2166 186 186 LEU HD2 H -0.118 0.025 2 2167 186 186 LEU C C 177.129 0.13 1 2168 186 186 LEU CA C 56.202 0.13 1 2169 186 186 LEU CB C 44.301 0.13 1 2170 186 186 LEU CG C 28.257 0.13 1 2171 186 186 LEU CD2 C 24.402 0.13 2 2172 186 186 LEU N N 120.424 0.12 1 2173 187 187 ILE H H 8.318 0.025 1 2174 187 187 ILE HA H 4.438 0.025 1 2175 187 187 ILE HB H 1.824 0.025 1 2176 187 187 ILE HG12 H 1.286 0.025 2 2177 187 187 ILE HG13 H 1.579 0.025 2 2178 187 187 ILE HG2 H 0.939 0.025 1 2179 187 187 ILE HD1 H 0.896 0.025 1 2180 187 187 ILE C C 174.538 0.13 1 2181 187 187 ILE CA C 59.372 0.13 1 2182 187 187 ILE CB C 40.730 0.13 1 2183 187 187 ILE CG1 C 27.011 0.13 1 2184 187 187 ILE CG2 C 17.900 0.13 1 2185 187 187 ILE CD1 C 13.108 0.13 1 2186 187 187 ILE N N 121.747 0.12 1 2187 188 188 PHE H H 8.836 0.025 1 2188 188 188 PHE HA H 5.206 0.025 1 2189 188 188 PHE HB2 H 3.105 0.025 2 2190 188 188 PHE HB3 H 3.055 0.025 2 2191 188 188 PHE HD1 H 7.299 0.025 3 2192 188 188 PHE HD2 H 7.299 0.025 3 2193 188 188 PHE HE1 H 7.302 0.025 3 2194 188 188 PHE HE2 H 7.302 0.025 3 2195 188 188 PHE C C 176.207 0.13 1 2196 188 188 PHE CA C 56.423 0.13 1 2197 188 188 PHE CB C 39.794 0.13 1 2198 188 188 PHE CD1 C 132.262 0.13 3 2199 188 188 PHE CD2 C 132.262 0.13 3 2200 188 188 PHE CE1 C 131.206 0.13 3 2201 188 188 PHE CE2 C 131.206 0.13 3 2202 188 188 PHE CZ C 129.406 0.13 1 2203 188 188 PHE N N 125.260 0.12 1 2204 189 189 LYS H H 9.256 0.025 1 2205 189 189 LYS HA H 4.842 0.025 1 2206 189 189 LYS HB2 H 2.147 0.025 2 2207 189 189 LYS HB3 H 1.958 0.025 2 2208 189 189 LYS HG2 H 1.452 0.025 2 2209 189 189 LYS HG3 H 1.452 0.025 2 2210 189 189 LYS HD2 H 1.640 0.025 2 2211 189 189 LYS HD3 H 1.680 0.025 2 2212 189 189 LYS HE2 H 2.942 0.025 2 2213 189 189 LYS HE3 H 2.942 0.025 2 2214 189 189 LYS C C 175.988 0.13 1 2215 189 189 LYS CA C 54.604 0.13 1 2216 189 189 LYS CB C 36.465 0.13 1 2217 189 189 LYS CG C 25.080 0.13 1 2218 189 189 LYS CD C 29.073 0.13 1 2219 189 189 LYS CE C 42.224 0.13 1 2220 189 189 LYS N N 123.075 0.12 1 2221 190 190 ASN H H 8.826 0.025 1 2222 190 190 ASN HA H 4.860 0.025 1 2223 190 190 ASN HB2 H 2.951 0.025 2 2224 190 190 ASN HB3 H 2.793 0.025 2 2225 190 190 ASN HD21 H 7.535 0.025 2 2226 190 190 ASN HD22 H 6.833 0.025 2 2227 190 190 ASN C C 173.944 0.13 1 2228 190 190 ASN CA C 53.414 0.13 1 2229 190 190 ASN CB C 39.303 0.13 1 2230 190 190 ASN N N 118.363 0.12 1 2231 190 190 ASN ND2 N 111.458 0.12 1 2232 191 191 THR H H 7.302 0.025 1 2233 191 191 THR HA H 4.168 0.025 1 2234 191 191 THR HB H 4.281 0.025 1 2235 191 191 THR HG2 H 1.136 0.025 1 2236 191 191 THR CA C 62.037 0.13 1 2237 191 191 THR CB C 71.580 0.13 1 2238 191 191 THR CG2 C 22.495 0.13 1 2239 191 191 THR N N 114.253 0.12 1 stop_ save_