data_4679 #Corrected using PDB structure: 2OW9B # #N.B. (Observed* = Observed shift + Offset correction) # #After reference correction, the following residues still #have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: #NUM AA CS Observed* Predicted # 21 N HA 4.65 5.39 # 23 T HA 4.92 4.10 #108 S HA 3.96 3.01 #123 H HA 5.48 4.72 #128 D HA 3.97 5.07 #133 P HA 4.11 2.00 #141 Y HA 4.85 4.14 #158 G HA 4.79 3.64 # #After reference correction, the following residues still #have a CA chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 23 T CA 55.23 60.82 # #After reference correction, the following residues still #have a CO chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 21 N C 182.20 172.47 # 65 G C 182.67 171.70 #133 P C 171.99 177.25 #164 G C 180.55 171.19 # #After reference correction, the following residues still #have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: #NUM AA CS Observed* Predicted # 79 S H 12.98 9.56 #136 L H 12.13 9.52 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.06 0.03 -0.01 0.21 -0.22 -0.04 # #bmr4679.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr4679.str file): #HA CA CB CO N HN #N/A +0.01 +0.01 +0.21 -0.22 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.03 +/-0.13 +/-0.15 +/-0.14 +/-0.30 +/-0.06 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.748 0.966 0.995 0.589 0.891 0.675 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.165 0.774 0.904 0.819 1.727 0.346 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 15N, 13C, and 13CO Assignments and Secondary Structure Determination of Collagenase-3 (MMP-13) Complexed with a Hydroxamic acid Inhibitor ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Moy Franklin J. . 2 Chanda Pranab K. . 3 Cosmi Scott . . 4 Edris Wade . . 5 Levin Jeremy I. . 6 Powers Robert . . stop_ _BMRB_accession_number 4679 _BMRB_flat_file_name bmr4679.str _Entry_type new _Submission_date 2000-03-06 _Accession_date 2000-03-06 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count '1H chemical shifts' 776 '13C chemical shifts' 635 '15N chemical shifts' 140 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Letter to the Editor: 1H, 15N, 13C, and 13CO Assignments and Secondary Structure Determination of Collagenase-3 (MMP-13) Complexed with a Hydroxamic acid Inhibitor ; _Citation_status published _Citation_type journal _MEDLINE_UI_code 20414192 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Moy Franklin J. . 2 Chanda Pranab K. . 3 Cosmi Scott . . 4 Edris Wade . . 5 Levin Jeremy I. . 6 Powers Robert . . stop_ _Journal_abbreviation "J. Biomol. NMR" _Journal_name_full "Journal of Biomolecular NMR" _Journal_volume 17 _Journal_issue 3 _Page_first 269 _Page_last 270 _Year 2000 loop_ _Keyword 'Matrix Metalloproteinase' Collagenase-3 MMP-13 'Resonance assignments' 'Secondary Structure' 'Hydroxamic acid' stop_ save_ ################################## # Molecular system description # ################################## save_system_MMP-13 _Saveframe_category molecular_system _Mol_system_name "Human Collagenase-3" _Abbreviation_common MMP-13 _Enzyme_commission_number 3.4.24.- loop_ _Mol_system_component_name _Mol_label 'Human Collagenase-3' $MMP-13 WAY-151693 $WAY stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function "matrix metalloproteinase" stop_ loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 830C "B Chain B, Collagenase-3 (Mmp-13) Complexed To A Sulphone-Based Hydroxamic Acid" . PDB 456C "A Chain A, Crystal Structure Of Collagenase-3 (Mmp-13) Complexed To A Diphenyl-Ether Sulphone Based Hydroxamic Acid" . stop_ save_ ######################## # Monomeric polymers # ######################## save_MMP-13 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "Human Collagenase-3" _Name_variant . _Abbreviation_common MMP-13 _Mol_thiol_state 'not present' ############################## # Polymer residue sequence # ############################## _Residue_count 165 _Mol_residue_sequence ; YNVFPRTLKWSKMNLTYRIV NYTPDMTHSEVEKAFKKAFK VWSDVTPLNFTRLHDGIADI MISFGIKEHGDFYPFDGPSG LLAHAFPPGPNYGGDAHFDD DETWTSSSKGYNLFLVAAHE FGHSLGLDHSKDPGALMFPI YTYTGKSHFMLPDDDVQGIQ SLYGP ; loop_ _Residue_seq_code _Residue_label 1 TYR 2 ASN 3 VAL 4 PHE 5 PRO 6 ARG 7 THR 8 LEU 9 LYS 10 TRP 11 SER 12 LYS 13 MET 14 ASN 15 LEU 16 THR 17 TYR 18 ARG 19 ILE 20 VAL 21 ASN 22 TYR 23 THR 24 PRO 25 ASP 26 MET 27 THR 28 HIS 29 SER 30 GLU 31 VAL 32 GLU 33 LYS 34 ALA 35 PHE 36 LYS 37 LYS 38 ALA 39 PHE 40 LYS 41 VAL 42 TRP 43 SER 44 ASP 45 VAL 46 THR 47 PRO 48 LEU 49 ASN 50 PHE 51 THR 52 ARG 53 LEU 54 HIS 55 ASP 56 GLY 57 ILE 58 ALA 59 ASP 60 ILE 61 MET 62 ILE 63 SER 64 PHE 65 GLY 66 ILE 67 LYS 68 GLU 69 HIS 70 GLY 71 ASP 72 PHE 73 TYR 74 PRO 75 PHE 76 ASP 77 GLY 78 PRO 79 SER 80 GLY 81 LEU 82 LEU 83 ALA 84 HIS 85 ALA 86 PHE 87 PRO 88 PRO 89 GLY 90 PRO 91 ASN 92 TYR 93 GLY 94 GLY 95 ASP 96 ALA 97 HIS 98 PHE 99 ASP 100 ASP 101 ASP 102 GLU 103 THR 104 TRP 105 THR 106 SER 107 SER 108 SER 109 LYS 110 GLY 111 TYR 112 ASN 113 LEU 114 PHE 115 LEU 116 VAL 117 ALA 118 ALA 119 HIS 120 GLU 121 PHE 122 GLY 123 HIS 124 SER 125 LEU 126 GLY 127 LEU 128 ASP 129 HIS 130 SER 131 LYS 132 ASP 133 PRO 134 GLY 135 ALA 136 LEU 137 MET 138 PHE 139 PRO 140 ILE 141 TYR 142 THR 143 TYR 144 THR 145 GLY 146 LYS 147 SER 148 HIS 149 PHE 150 MET 151 LEU 152 PRO 153 ASP 154 ASP 155 ASP 156 VAL 157 GLN 158 GLY 159 ILE 160 GLN 161 SER 162 LEU 163 TYR 164 GLY 165 PRO stop_ _Sequence_homology_query_date 2004-07-29 _Sequence_homology_query_revised_last_date 2004-07-16 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1FLS "A Chain A, Solution Structure Of The CatalyticFragment Of Human Collagenase-3 (Mmp-13) Complexed WithA Hydroxamic Acid Inhibitor" 100.00 165 100 100 10e-98 PDB 1FM1 "A Chain A, Solution Structure Of The CatalyticFragment Of Human Collagenase-3 (Mmp-13) Complexed WithA Hydroxamic Acid Inhibitor" 100.00 165 100 100 10e-98 PDB 456C "A Chain A, Crystal Structure Of Collagenase-3(Mmp-13) Complexed To A Diphenyl-Ether Sulphone BasedHydroxamic Acid" 98.21 168 100 100 10e-98 PDB 830C "A Chain A, Collagenase-3 (Mmp-13) Complexed ToA Sulphone-Based Hydroxamic Acid" 98.21 168 100 100 10e-98 PDB 1EUB "A Chain A, Solution Structure Of The CatalyticDomain Of Human Collagenase-3 (Mmp-13) Complexed To APotent Non-Peptidic Sulfonamide Inhibitor" 96.49 171 100 100 10e-98 EMBL CAA53056.1 "collagenase 3 [Homo sapiens]" 35.03 471 100 100 10e-98 EMBL CAA57108.1 "collagenase-3 [Homo sapiens]" 35.03 471 100 100 10e-98 GenBank AAP78940.1 "collagenase-3 deletion variant COL3-DEL[Homo sapiens]" 43.08 383 100 100 10e-98 GenBank AAH67522.1 "Matrix metalloproteinase 13,preproprotein [Homo sapiens]" 35.03 471 100 100 10e-98 GenBank AAH74807.1 "Matrix metalloproteinase 13,preproprotein [Homo sapiens]" 35.03 471 100 100 10e-98 GenBank AAH74808.1 "Matrix metalloproteinase 13,preproprotein [Homo sapiens]" 35.03 471 100 100 10e-98 GenBank AAP78939.1 "collagenase-3 splice variant COL3-9B-2[Homo sapiens]" 33.74 489 100 100 10e-98 PIR A53711 "collagenase 3 (EC 3.4.24.-) - human" 35.03 471 100 100 10e-98 REF NP_002418.1 "matrix metalloproteinase 13preproprotein; collagenase 3 [Homo sapiens]" 35.03 471 100 100 10e-98 SWISS-PROT P45452 "MM13_HUMAN Collagenase 3 precursor (Matrixmetalloproteinase-13) (MMP-13)" 35.03 471 100 100 10e-98 stop_ save_ ############# # Ligands # ############# save_WAY _Saveframe_category ligand _Name_common WAY-151693 _Abbreviation_common WAY _Name_IUPAC ; N-HYDROXY-2-[(4-METHOXY-BENZENESULFONYL)-PYRIDIN-3-YLMETHYL-AMINO]- 3-METHYL-BENZAMIDE ; _Mol_paramagnetic no _Mol_aromatic yes save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $MMP-13 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $MMP-13 'recombinant technology' "E. coli" Escherichia coli BL21(DE3) plasmid pProMMP-13 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $MMP-13 1.0 mM [U-15N] $WAY 1.0 mM . Tris-Base 10 mM [U-2H] NaCl 100 mM . CaCl2 5 mM . ZnCl2 0.1 mM . NaN3 2 mM . DTT 10 mM [U-2H] H2O 90 % . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $MMP-13 1.0 mM '[U-13C; U-15N]' $WAY 1.0 mM . Tris-Base 10 mM [U-2H] NaCl 100 mM . CaCl2 5 mM . ZnCl2 0.1 mM . NaN3 2 mM . DTT 10 mM [U-2H] H2O 90 % . D2O 10 % . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX-2 _Field_strength 600 save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.05 n/a temperature 308 0.2 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference 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 H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449537 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of the ring # # (e.g. Tyr HE1 and HE2 protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_1 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Human Collagenase-3' loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 TYR CA C 55.59 0.25 . 2 1 TYR HA H 4.32 0.2 . 3 1 TYR CB C 38.10 0.25 . 4 1 TYR HB3 H 3.32 0.2 . 5 1 TYR HB2 H 3.09 0.2 . 6 1 TYR CD1 C 129.71 0.25 . 7 1 TYR HD1 H 6.84 0.2 . 8 1 TYR C C 171.92 0.25 . 9 2 ASN N N 118.73 0.25 . 10 2 ASN H H 9.80 0.2 . 11 2 ASN CA C 53.41 0.25 . 12 2 ASN HA H 5.07 0.2 . 13 2 ASN CB C 43.31 0.25 . 14 2 ASN HB3 H 2.50 0.2 . 15 2 ASN C C 173.53 0.25 . 16 3 VAL N N 115.26 0.25 . 17 3 VAL H H 8.40 0.2 . 18 3 VAL CA C 59.83 0.25 . 19 3 VAL HA H 4.75 0.2 . 20 3 VAL CB C 32.54 0.25 . 21 3 VAL HB H 2.76 0.2 . 22 3 VAL CG1 C 19.01 0.25 . 23 3 VAL HG1 H 1.27 0.2 . 24 3 VAL CG2 C 18.61 0.25 . 25 3 VAL HG2 H 1.04 0.2 . 26 3 VAL C C 176.58 0.25 . 27 4 PHE N N 121.21 0.25 . 28 4 PHE H H 8.04 0.2 . 29 4 PHE CA C 58.67 0.25 . 30 4 PHE HA H 4.32 0.2 . 31 4 PHE CB C 43.31 0.25 . 32 4 PHE HB3 H 3.87 0.2 . 33 4 PHE HD1 H 7.27 0.2 . 34 5 PRO CA C 64.34 0.25 . 35 5 PRO HA H 4.41 0.2 . 36 5 PRO CB C 31.71 0.25 . 37 5 PRO HB3 H 1.93 0.2 . 38 5 PRO HB2 H 2.38 0.2 . 39 5 PRO CG C 28.11 0.25 . 40 5 PRO HG3 H 2.19 0.2 . 41 5 PRO CD C 49.31 0.25 . 42 5 PRO HD3 H 3.70 0.2 . 43 5 PRO HD2 H 3.48 0.2 . 44 5 PRO C C 177.42 0.25 . 45 6 ARG N N 115.87 0.25 . 46 6 ARG H H 8.48 0.2 . 47 6 ARG CA C 57.71 0.25 . 48 6 ARG HA H 4.00 0.2 . 49 6 ARG CB C 28.08 0.25 . 50 6 ARG HB3 H 1.63 0.2 . 51 6 ARG CG C 32.91 0.25 . 52 6 ARG HG3 H 1.64 0.2 . 53 6 ARG CD C 43.41 0.25 . 54 6 ARG HD3 H 3.25 0.2 . 55 6 ARG C C 176.04 0.25 . 56 7 THR N N 114.13 0.25 . 57 7 THR H H 8.41 0.2 . 58 7 THR CA C 62.63 0.25 . 59 7 THR HA H 3.87 0.2 . 60 7 THR CB C 67.47 0.25 . 61 7 THR HB H 4.32 0.2 . 62 7 THR CG2 C 22.71 0.25 . 63 7 THR HG2 H 1.24 0.2 . 64 7 THR C C 174.04 0.25 . 65 8 LEU N N 122.47 0.25 . 66 8 LEU H H 6.89 0.2 . 67 8 LEU CA C 54.71 0.25 . 68 8 LEU HA H 4.29 0.2 . 69 8 LEU CB C 42.23 0.25 . 70 8 LEU HB3 H 1.62 0.2 . 71 8 LEU HB2 H 1.36 0.2 . 72 8 LEU CG C 26.51 0.25 . 73 8 LEU HG H 1.71 0.2 . 74 8 LEU CD1 C 25.71 0.25 . 75 8 LEU HD1 H 0.82 0.2 . 76 8 LEU CD2 C 22.71 0.25 . 77 8 LEU HD2 H 0.82 0.2 . 78 8 LEU C C 176.01 0.25 . 79 9 LYS N N 116.40 0.25 . 80 9 LYS H H 7.85 0.2 . 81 9 LYS CA C 55.03 0.25 . 82 9 LYS HA H 4.50 0.2 . 83 9 LYS CB C 34.61 0.25 . 84 9 LYS HB3 H 1.84 0.2 . 85 9 LYS CG C 22.91 0.25 . 86 9 LYS HG3 H 1.47 0.2 . 87 9 LYS HG2 H 1.19 0.2 . 88 9 LYS CD C 29.71 0.25 . 89 9 LYS HD3 H 1.56 0.2 . 90 9 LYS HD2 H 1.47 0.2 . 91 9 LYS CE C 42.01 0.25 . 92 9 LYS HE3 H 2.96 0.2 . 93 9 LYS C C 175.79 0.25 . 94 10 TRP N N 122.58 0.25 . 95 10 TRP H H 8.20 0.2 . 96 10 TRP CA C 57.93 0.25 . 97 10 TRP HA H 4.60 0.2 . 98 10 TRP CB C 30.42 0.25 . 99 10 TRP HB3 H 3.61 0.2 . 100 10 TRP HB2 H 3.29 0.2 . 101 10 TRP HD1 H 7.37 0.2 . 102 10 TRP NE1 N 128.77 0.25 . 103 10 TRP HE1 H 10.73 0.2 . 104 10 TRP CE3 C 121.61 0.25 . 105 10 TRP HE3 H 7.88 0.2 . 106 10 TRP CZ3 C 121.71 0.25 . 107 10 TRP HZ3 H 7.09 0.2 . 108 10 TRP CH2 C 124.91 0.25 . 109 10 TRP HH2 H 7.53 0.2 . 110 10 TRP CZ2 C 112.61 0.25 . 111 10 TRP HZ2 H 7.40 0.2 . 112 11 SER CA C 58.45 0.25 . 113 11 SER HA H 4.65 0.2 . 114 11 SER CB C 63.53 0.25 . 115 11 SER HB3 H 4.21 0.2 . 116 11 SER HB2 H 4.08 0.2 . 117 11 SER C C 173.04 0.25 . 118 12 LYS N N 118.83 0.25 . 119 12 LYS H H 7.52 0.2 . 120 12 LYS CA C 54.09 0.25 . 121 12 LYS HA H 4.75 0.2 . 122 12 LYS CB C 34.54 0.25 . 123 12 LYS HB3 H 1.93 0.2 . 124 12 LYS HB2 H 2.89 0.2 . 125 12 LYS CG C 23.61 0.25 . 126 12 LYS HG3 H 1.44 0.2 . 127 12 LYS HG2 H 1.28 0.2 . 128 12 LYS CD C 29.71 0.25 . 129 12 LYS HD3 H 1.96 0.2 . 130 12 LYS HD2 H 1.75 0.2 . 131 12 LYS CE C 42.41 0.25 . 132 12 LYS HE3 H 2.99 0.2 . 133 12 LYS C C 173.71 0.25 . 134 13 MET N N 113.75 0.25 . 135 13 MET H H 8.19 0.2 . 136 13 MET CA C 54.32 0.25 . 137 13 MET HA H 4.50 0.2 . 138 13 MET CB C 33.95 0.25 . 139 13 MET HB3 H 2.11 0.2 . 140 13 MET HB2 H 1.90 0.2 . 141 13 MET CG C 33.31 0.25 . 142 13 MET HG3 H 2.77 0.2 . 143 13 MET HG2 H 2.54 0.2 . 144 13 MET CE C 19.01 0.25 . 145 13 MET HE H 2.20 0.2 . 146 13 MET C C 174.63 0.25 . 147 14 ASN N N 115.59 0.25 . 148 14 ASN H H 7.36 0.2 . 149 14 ASN CA C 51.81 0.25 . 150 14 ASN HA H 4.87 0.2 . 151 14 ASN CB C 37.94 0.25 . 152 14 ASN HB3 H 2.63 0.2 . 153 14 ASN HB2 H 2.57 0.2 . 154 14 ASN C C 173.61 0.25 . 155 15 LEU N N 124.41 0.25 . 156 15 LEU H H 8.05 0.2 . 157 15 LEU CA C 53.22 0.25 . 158 15 LEU HA H 4.53 0.2 . 159 15 LEU CB C 44.86 0.25 . 160 15 LEU HB3 H 0.84 0.2 . 161 15 LEU HB2 H 1.26 0.2 . 162 15 LEU CG C 27.71 0.25 . 163 15 LEU HG H 0.89 0.2 . 164 15 LEU CD1 C 25.01 0.25 . 165 15 LEU HD1 H 0.01 0.2 . 166 15 LEU CD2 C 23.21 0.25 . 167 15 LEU HD2 H -0.18 0.2 . 168 15 LEU C C 177.48 0.25 . 169 16 THR N N 112.25 0.25 . 170 16 THR H H 9.39 0.2 . 171 16 THR CA C 58.13 0.25 . 172 16 THR HA H 5.57 0.2 . 173 16 THR CB C 72.95 0.25 . 174 16 THR HB H 4.11 0.2 . 175 16 THR CG2 C 21.91 0.25 . 176 16 THR HG2 H 1.14 0.2 . 177 16 THR C C 174.43 0.25 . 178 17 TYR N N 117.28 0.25 . 179 17 TYR H H 8.65 0.2 . 180 17 TYR CA C 54.82 0.25 . 181 17 TYR HA H 5.64 0.2 . 182 17 TYR CB C 42.58 0.25 . 183 17 TYR HB3 H 2.93 0.2 . 184 17 TYR HB2 H 2.33 0.2 . 185 17 TYR HD1 H 6.32 0.2 . 186 17 TYR C C 172.25 0.25 . 187 18 ARG N N 119.15 0.25 . 188 18 ARG H H 8.24 0.2 . 189 18 ARG CA C 55.10 0.25 . 190 18 ARG HA H 4.54 0.2 . 191 18 ARG CB C 34.34 0.25 . 192 18 ARG HB3 H 1.86 0.2 . 193 18 ARG CG C 28.41 0.25 . 194 18 ARG HG3 H 1.73 0.2 . 195 18 ARG CD C 44.51 0.25 . 196 18 ARG HD3 H 2.97 0.2 . 197 18 ARG HD2 H 2.70 0.2 . 198 18 ARG C C 173.74 0.25 . 199 19 ILE N N 128.40 0.25 . 200 19 ILE H H 8.83 0.2 . 201 19 ILE CA C 61.32 0.25 . 202 19 ILE HA H 4.17 0.2 . 203 19 ILE CB C 37.44 0.25 . 204 19 ILE HB H 1.76 0.2 . 205 19 ILE CG1 C 36.81 0.25 . 206 19 ILE HG13 H 1.36 0.2 . 207 19 ILE CG2 C 17.61 0.25 . 208 19 ILE HG2 H 0.39 0.2 . 209 19 ILE HD1 H 1.01 0.2 . 210 19 ILE C C 175.15 0.25 . 211 20 VAL N N 129.98 0.25 . 212 20 VAL H H 9.66 0.2 . 213 20 VAL CA C 66.50 0.25 . 214 20 VAL HA H 3.48 0.2 . 215 20 VAL CB C 32.26 0.25 . 216 20 VAL HB H 2.25 0.2 . 217 20 VAL CG1 C 23.51 0.25 . 218 20 VAL HG1 H 1.11 0.2 . 219 20 VAL CG2 C 21.01 0.25 . 220 20 VAL HG2 H 1.05 0.2 . 221 20 VAL C C 175.72 0.25 . 222 21 ASN N N 115.33 0.25 . 223 21 ASN H H 7.78 0.2 . 224 21 ASN CA C 51.34 0.25 . 225 21 ASN HA H 4.71 0.2 . 226 21 ASN CB C 39.19 0.25 . 227 21 ASN HB3 H 3.24 0.2 . 228 21 ASN HB2 H 3.16 0.2 . 229 21 ASN C C 182.20 0.25 . 230 22 TYR N N 111.51 0.25 . 231 22 TYR H H 8.16 0.2 . 232 22 TYR CA C 57.63 0.25 . 233 22 TYR HA H 4.45 0.2 . 234 22 TYR CB C 41.23 0.25 . 235 22 TYR HB3 H 2.85 0.2 . 236 22 TYR HB2 H 2.52 0.2 . 237 22 TYR CD1 C 132.51 0.25 . 238 22 TYR HD1 H 6.92 0.2 . 239 22 TYR HE1 H 6.84 0.2 . 240 22 TYR C C 175.60 0.25 . 241 23 THR N N 110.55 0.25 . 242 23 THR H H 7.61 0.2 . 243 23 THR CA C 55.21 0.25 . 244 23 THR HA H 4.98 0.2 . 245 23 THR CB C 67.51 0.25 . 246 23 THR HB H 2.97 0.2 . 247 23 THR CG2 C 19.71 0.25 . 248 23 THR HG2 H 0.61 0.2 . 249 24 PRO CA C 63.20 0.25 . 250 24 PRO HA H 4.75 0.2 . 251 24 PRO CB C 31.72 0.25 . 252 24 PRO HB3 H 2.28 0.2 . 253 24 PRO HB2 H 2.14 0.2 . 254 24 PRO CG C 26.81 0.25 . 255 24 PRO HG3 H 2.04 0.2 . 256 24 PRO CD C 51.41 0.25 . 257 24 PRO HD3 H 4.51 0.2 . 258 24 PRO HD2 H 3.65 0.2 . 259 24 PRO C C 177.62 0.25 . 260 25 ASP N N 121.63 0.25 . 261 25 ASP H H 8.94 0.2 . 262 25 ASP CA C 55.99 0.25 . 263 25 ASP HA H 4.17 0.2 . 264 25 ASP CB C 41.75 0.25 . 265 25 ASP HB3 H 3.40 0.2 . 266 25 ASP HB2 H 2.78 0.2 . 267 25 ASP C C 175.77 0.25 . 268 26 MET N N 114.09 0.25 . 269 26 MET H H 7.24 0.2 . 270 26 MET CA C 53.49 0.25 . 271 26 MET HA H 4.76 0.2 . 272 26 MET CB C 40.62 0.25 . 273 26 MET HB3 H 2.41 0.2 . 274 26 MET HB2 H 1.46 0.2 . 275 26 MET CG C 32.11 0.25 . 276 26 MET HG3 H 2.56 0.2 . 277 26 MET HG2 H 2.24 0.2 . 278 26 MET CE C 16.71 0.25 . 279 26 MET HE H 1.82 0.2 . 280 26 MET C C 175.00 0.25 . 281 27 THR N N 110.10 0.25 . 282 27 THR H H 8.58 0.2 . 283 27 THR CA C 61.59 0.25 . 284 27 THR HA H 4.44 0.2 . 285 27 THR CB C 70.43 0.25 . 286 27 THR HB H 4.71 0.2 . 287 27 THR CG2 C 22.01 0.25 . 288 27 THR HG2 H 1.40 0.2 . 289 28 HIS CA C 58.77 0.25 . 290 28 HIS HA H 4.26 0.2 . 291 28 HIS CB C 28.38 0.25 . 292 28 HIS HB3 H 3.04 0.2 . 293 28 HIS HB2 H 2.85 0.2 . 294 28 HIS CD2 C 118.01 0.25 . 295 28 HIS HD2 H 7.05 0.2 . 296 28 HIS C C 178.00 0.25 . 297 29 SER N N 112.29 0.25 . 298 29 SER H H 8.59 0.2 . 299 29 SER CA C 61.31 0.25 . 300 29 SER HA H 4.38 0.2 . 301 29 SER CB C 62.56 0.25 . 302 29 SER HB3 H 3.97 0.2 . 303 29 SER C C 177.52 0.25 . 304 30 GLU N N 121.60 0.25 . 305 30 GLU H H 7.72 0.2 . 306 30 GLU CA C 59.54 0.25 . 307 30 GLU HA H 4.02 0.2 . 308 30 GLU CB C 30.35 0.25 . 309 30 GLU HB3 H 2.07 0.2 . 310 30 GLU HB2 H 2.34 0.2 . 311 30 GLU CG C 37.71 0.25 . 312 30 GLU HG3 H 2.50 0.2 . 313 30 GLU HG2 H 2.28 0.2 . 314 30 GLU C C 180.09 0.25 . 315 31 VAL N N 122.31 0.25 . 316 31 VAL H H 8.09 0.2 . 317 31 VAL CA C 66.89 0.25 . 318 31 VAL HA H 3.23 0.2 . 319 31 VAL CB C 32.03 0.25 . 320 31 VAL HB H 2.50 0.2 . 321 31 VAL CG1 C 25.01 0.25 . 322 31 VAL HG1 H 1.06 0.2 . 323 31 VAL CG2 C 23.31 0.25 . 324 31 VAL HG2 H 0.90 0.2 . 325 31 VAL C C 176.93 0.25 . 326 32 GLU N N 117.30 0.25 . 327 32 GLU H H 8.51 0.2 . 328 32 GLU CA C 59.91 0.25 . 329 32 GLU HA H 4.01 0.2 . 330 32 GLU CB C 29.15 0.25 . 331 32 GLU HB3 H 2.44 0.2 . 332 32 GLU HB2 H 2.17 0.2 . 333 32 GLU CG C 37.31 0.25 . 334 32 GLU HG3 H 2.89 0.2 . 335 32 GLU HG2 H 2.52 0.2 . 336 32 GLU C C 180.23 0.25 . 337 33 LYS N N 119.59 0.25 . 338 33 LYS H H 8.44 0.2 . 339 33 LYS CA C 59.35 0.25 . 340 33 LYS HA H 4.09 0.2 . 341 33 LYS CB C 32.86 0.25 . 342 33 LYS HB3 H 1.96 0.2 . 343 33 LYS CG C 25.31 0.25 . 344 33 LYS HG3 H 1.64 0.2 . 345 33 LYS CD C 29.41 0.25 . 346 33 LYS HD3 H 1.88 0.2 . 347 33 LYS HD2 H 1.77 0.2 . 348 33 LYS CE C 42.11 0.25 . 349 33 LYS HE3 H 3.17 0.2 . 350 33 LYS C C 178.51 0.25 . 351 34 ALA N N 122.36 0.25 . 352 34 ALA H H 7.84 0.2 . 353 34 ALA CA C 55.63 0.25 . 354 34 ALA HA H 4.20 0.2 . 355 34 ALA CB C 17.66 0.25 . 356 34 ALA HB H 1.25 0.2 . 357 34 ALA C C 180.26 0.25 . 358 35 PHE N N 113.60 0.25 . 359 35 PHE H H 7.93 0.2 . 360 35 PHE CA C 58.78 0.25 . 361 35 PHE HA H 4.68 0.2 . 362 35 PHE CB C 37.19 0.25 . 363 35 PHE HB3 H 3.12 0.2 . 364 35 PHE CD1 C 129.61 0.25 . 365 35 PHE HD1 H 7.02 0.2 . 366 35 PHE CE1 C 131.21 0.25 . 367 35 PHE HE1 H 6.67 0.2 . 368 35 PHE CZ C 129.81 0.25 . 369 35 PHE HZ H 6.16 0.2 . 370 35 PHE C C 177.48 0.25 . 371 36 LYS N N 119.81 0.25 . 372 36 LYS H H 8.49 0.2 . 373 36 LYS CA C 60.82 0.25 . 374 36 LYS HA H 4.18 0.2 . 375 36 LYS CB C 33.03 0.25 . 376 36 LYS HB3 H 2.17 0.2 . 377 36 LYS CG C 25.21 0.25 . 378 36 LYS HG3 H 1.80 0.2 . 379 36 LYS HG2 H 1.64 0.2 . 380 36 LYS CD C 32.81 0.25 . 381 36 LYS HD3 H 1.92 0.2 . 382 36 LYS CE C 42.11 0.25 . 383 36 LYS HE3 H 3.19 0.2 . 384 36 LYS C C 180.23 0.25 . 385 37 LYS N N 119.59 0.25 . 386 37 LYS H H 8.44 0.2 . 387 37 LYS CA C 59.79 0.25 . 388 37 LYS HA H 4.08 0.2 . 389 37 LYS CB C 32.80 0.25 . 390 37 LYS HB3 H 1.91 0.2 . 391 37 LYS HB2 H 1.80 0.2 . 392 37 LYS CG C 25.41 0.25 . 393 37 LYS HG3 H 1.63 0.2 . 394 37 LYS HG2 H 1.30 0.2 . 395 37 LYS CD C 29.31 0.25 . 396 37 LYS HD3 H 1.47 0.2 . 397 37 LYS HD2 H 1.15 0.2 . 398 37 LYS CE C 41.51 0.25 . 399 37 LYS HE3 H 2.43 0.2 . 400 37 LYS C C 178.89 0.25 . 401 38 ALA N N 123.15 0.25 . 402 38 ALA H H 8.38 0.2 . 403 38 ALA CA C 55.73 0.25 . 404 38 ALA HA H 4.25 0.2 . 405 38 ALA CB C 19.35 0.25 . 406 38 ALA HB H 1.51 0.2 . 407 38 ALA C C 178.50 0.25 . 408 39 PHE N N 114.11 0.25 . 409 39 PHE H H 8.12 0.2 . 410 39 PHE CA C 63.06 0.25 . 411 39 PHE HA H 4.22 0.2 . 412 39 PHE CB C 38.84 0.25 . 413 39 PHE HB3 H 2.55 0.2 . 414 39 PHE HB2 H 2.67 0.2 . 415 39 PHE CD1 C 129.71 0.25 . 416 39 PHE HD1 H 5.67 0.2 . 417 39 PHE CE1 C 128.71 0.25 . 418 39 PHE HE1 H 5.32 0.2 . 419 39 PHE CZ C 126.61 0.25 . 420 39 PHE HZ H 5.48 0.2 . 421 39 PHE C C 178.62 0.25 . 422 40 LYS N N 120.63 0.25 . 423 40 LYS H H 7.85 0.2 . 424 40 LYS CA C 58.35 0.25 . 425 40 LYS HA H 4.62 0.2 . 426 40 LYS CB C 32.83 0.25 . 427 40 LYS HB3 H 2.18 0.2 . 428 40 LYS HB2 H 2.01 0.2 . 429 40 LYS CG C 25.41 0.25 . 430 40 LYS HG3 H 1.73 0.2 . 431 40 LYS HG2 H 1.50 0.2 . 432 40 LYS CD C 29.81 0.25 . 433 40 LYS HD3 H 1.88 0.2 . 434 40 LYS HD2 H 1.76 0.2 . 435 40 LYS CE C 42.41 0.25 . 436 40 LYS HE3 H 3.22 0.2 . 437 40 LYS C C 177.70 0.25 . 438 41 VAL N N 112.71 0.25 . 439 41 VAL H H 7.35 0.2 . 440 41 VAL CA C 65.08 0.25 . 441 41 VAL HA H 3.96 0.2 . 442 41 VAL CB C 31.24 0.25 . 443 41 VAL HB H 2.08 0.2 . 444 41 VAL CG1 C 22.71 0.25 . 445 41 VAL HG1 H 0.73 0.2 . 446 41 VAL CG2 C 21.41 0.25 . 447 41 VAL HG2 H 0.83 0.2 . 448 41 VAL C C 177.05 0.25 . 449 42 TRP N N 116.02 0.25 . 450 42 TRP H H 6.86 0.2 . 451 42 TRP CA C 57.75 0.25 . 452 42 TRP HA H 4.92 0.2 . 453 42 TRP CB C 30.92 0.25 . 454 42 TRP HB3 H 3.35 0.2 . 455 42 TRP NE1 N 127.81 0.25 . 456 42 TRP HE1 H 10.18 0.2 . 457 42 TRP CD1 C 127.81 0.25 . 458 42 TRP HD1 H 7.48 0.2 . 459 42 TRP CE3 C 119.31 0.25 . 460 42 TRP HE3 H 7.52 0.2 . 461 42 TRP CZ3 C 121.91 0.25 . 462 42 TRP HZ3 H 6.99 0.2 . 463 42 TRP CZ2 C 115.71 0.25 . 464 42 TRP HZ2 H 7.50 0.2 . 465 42 TRP CH2 C 123.81 0.25 . 466 42 TRP HH2 H 7.01 0.2 . 467 42 TRP C C 180.83 0.25 . 468 43 SER N N 117.24 0.25 . 469 43 SER H H 9.17 0.2 . 470 43 SER CA C 61.52 0.25 . 471 43 SER HA H 4.39 0.2 . 472 43 SER CB C 63.34 0.25 . 473 43 SER HB3 H 4.51 0.2 . 474 43 SER HB2 H 4.05 0.2 . 475 43 SER C C 176.91 0.25 . 476 44 ASP N N 120.38 0.25 . 477 44 ASP H H 8.68 0.2 . 478 44 ASP CA C 56.83 0.25 . 479 44 ASP HA H 4.76 0.2 . 480 44 ASP CB C 41.14 0.25 . 481 44 ASP HB3 H 3.01 0.2 . 482 44 ASP HB2 H 2.81 0.2 . 483 44 ASP C C 178.22 0.25 . 484 45 VAL N N 107.54 0.25 . 485 45 VAL H H 7.15 0.2 . 486 45 VAL CA C 60.40 0.25 . 487 45 VAL HA H 5.01 0.2 . 488 45 VAL CB C 32.58 0.25 . 489 45 VAL HB H 2.76 0.2 . 490 45 VAL CG1 C 21.51 0.25 . 491 45 VAL HG1 H 1.05 0.2 . 492 45 VAL CG2 C 19.01 0.25 . 493 45 VAL HG2 H 1.27 0.2 . 494 45 VAL C C 174.01 0.25 . 495 46 THR N N 109.01 0.25 . 496 46 THR H H 7.40 0.2 . 497 46 THR CA C 60.47 0.25 . 498 46 THR HA H 5.67 0.2 . 499 46 THR CB C 72.41 0.25 . 500 46 THR HB H 4.28 0.2 . 501 46 THR CG2 C 24.81 0.25 . 502 46 THR HG2 H 1.67 0.2 . 503 46 THR C C 174.05 0.25 . 504 47 PRO CA C 62.32 0.25 . 505 47 PRO HA H 4.93 0.2 . 506 47 PRO CB C 31.05 0.25 . 507 47 PRO HB3 H 2.43 0.2 . 508 47 PRO HB2 H 2.07 0.2 . 509 47 PRO CG C 27.71 0.25 . 510 47 PRO HG3 H 2.12 0.2 . 511 47 PRO HG2 H 1.99 0.2 . 512 47 PRO CD C 52.11 0.25 . 513 47 PRO HD3 H 4.01 0.2 . 514 47 PRO HD2 H 3.28 0.2 . 515 47 PRO C C 176.88 0.25 . 516 48 LEU N N 117.04 0.25 . 517 48 LEU H H 7.24 0.2 . 518 48 LEU CA C 55.28 0.25 . 519 48 LEU HA H 4.32 0.2 . 520 48 LEU CB C 43.74 0.25 . 521 48 LEU HB3 H 1.38 0.2 . 522 48 LEU HB2 H 0.59 0.2 . 523 48 LEU CG C 27.41 0.25 . 524 48 LEU HG H 1.19 0.2 . 525 48 LEU CD1 C 26.81 0.25 . 526 48 LEU HD1 H 0.57 0.2 . 527 48 LEU CD2 C 22.61 0.25 . 528 48 LEU HD2 H 0.42 0.2 . 529 48 LEU C C 176.78 0.25 . 530 49 ASN N N 117.63 0.25 . 531 49 ASN H H 8.18 0.2 . 532 49 ASN CA C 52.18 0.25 . 533 49 ASN HA H 4.74 0.2 . 534 49 ASN CB C 42.82 0.25 . 535 49 ASN HB3 H 2.56 0.2 . 536 49 ASN C C 172.32 0.25 . 537 50 PHE N N 118.71 0.25 . 538 50 PHE H H 8.37 0.2 . 539 50 PHE CA C 56.63 0.25 . 540 50 PHE HA H 5.20 0.2 . 541 50 PHE CB C 41.60 0.25 . 542 50 PHE HB3 H 2.49 0.2 . 543 50 PHE HB2 H 2.06 0.2 . 544 50 PHE CD1 C 132.61 0.25 . 545 50 PHE HD1 H 6.72 0.2 . 546 50 PHE CE1 C 130.31 0.25 . 547 50 PHE HE1 H 6.98 0.2 . 548 50 PHE CZ C 128.91 0.25 . 549 50 PHE HZ H 7.17 0.2 . 550 50 PHE C C 175.82 0.25 . 551 51 THR N N 119.93 0.25 . 552 51 THR H H 8.52 0.2 . 553 51 THR CA C 61.56 0.25 . 554 51 THR HA H 4.44 0.2 . 555 51 THR CB C 71.48 0.25 . 556 51 THR HB H 3.71 0.2 . 557 51 THR CG2 C 21.01 0.25 . 558 51 THR HG2 H 1.12 0.2 . 559 51 THR C C 171.99 0.25 . 560 52 ARG N N 128.29 0.25 . 561 52 ARG H H 8.52 0.2 . 562 52 ARG CA C 55.30 0.25 . 563 52 ARG HA H 3.34 0.2 . 564 52 ARG CB C 30.95 0.25 . 565 52 ARG HB3 H 1.11 0.2 . 566 52 ARG HB2 H 1.58 0.2 . 567 52 ARG CG C 27.71 0.25 . 568 52 ARG HG3 H 0.92 0.2 . 569 52 ARG HG2 H 0.87 0.2 . 570 52 ARG CD C 44.21 0.25 . 571 52 ARG HD3 H 3.16 0.2 . 572 52 ARG HD2 H 3.07 0.2 . 573 52 ARG C C 175.48 0.25 . 574 53 LEU N N 126.83 0.25 . 575 53 LEU H H 8.98 0.2 . 576 53 LEU CA C 52.99 0.25 . 577 53 LEU HA H 4.68 0.2 . 578 53 LEU CB C 44.23 0.25 . 579 53 LEU HB3 H 1.75 0.2 . 580 53 LEU HB2 H 1.35 0.2 . 581 53 LEU CG C 27.11 0.25 . 582 53 LEU HG H 1.58 0.2 . 583 53 LEU CD1 C 24.91 0.25 . 584 53 LEU HD1 H 0.87 0.2 . 585 54 HIS CA C 57.39 0.25 . 586 54 HIS HA H 4.46 0.2 . 587 54 HIS CB C 31.55 0.25 . 588 54 HIS HB3 H 3.28 0.2 . 589 54 HIS HB2 H 3.00 0.2 . 590 54 HIS CD2 C 119.31 0.25 . 591 54 HIS HD2 H 7.05 0.2 . 592 54 HIS C C 174.22 0.25 . 593 55 ASP N N 116.78 0.25 . 594 55 ASP H H 7.68 0.2 . 595 55 ASP CA C 52.53 0.25 . 596 55 ASP HA H 4.62 0.2 . 597 55 ASP CB C 43.90 0.25 . 598 55 ASP HB3 H 2.62 0.2 . 599 55 ASP C C 174.88 0.25 . 600 56 GLY N N 106.63 0.25 . 601 56 GLY H H 8.32 0.2 . 602 56 GLY CA C 44.49 0.25 . 603 56 GLY HA3 H 4.12 0.2 . 604 56 GLY HA2 H 3.80 0.2 . 605 56 GLY C C 173.05 0.25 . 606 57 ILE N N 118.70 0.25 . 607 57 ILE H H 8.22 0.2 . 608 57 ILE CA C 60.47 0.25 . 609 57 ILE HA H 4.16 0.2 . 610 57 ILE CB C 37.39 0.25 . 611 57 ILE HB H 1.81 0.2 . 612 57 ILE CG1 C 27.31 0.25 . 613 57 ILE HG13 H 1.52 0.2 . 614 57 ILE HG12 H 1.24 0.2 . 615 57 ILE CG2 C 17.81 0.25 . 616 57 ILE HG2 H 0.91 0.2 . 617 57 ILE CD1 C 11.61 0.25 . 618 57 ILE HD1 H 0.87 0.2 . 619 57 ILE C C 175.21 0.25 . 620 58 ALA N N 131.26 0.25 . 621 58 ALA H H 7.94 0.2 . 622 58 ALA CA C 49.08 0.25 . 623 58 ALA HA H 4.54 0.2 . 624 58 ALA CB C 22.68 0.25 . 625 58 ALA HB H 0.95 0.2 . 626 58 ALA C C 177.18 0.25 . 627 59 ASP N N 120.93 0.25 . 628 59 ASP H H 8.32 0.2 . 629 59 ASP CA C 58.61 0.25 . 630 59 ASP HA H 4.41 0.2 . 631 59 ASP CB C 41.19 0.25 . 632 59 ASP HB3 H 2.30 0.2 . 633 59 ASP HB2 H 2.82 0.2 . 634 59 ASP C C 177.63 0.25 . 635 60 ILE N N 123.67 0.25 . 636 60 ILE H H 8.85 0.2 . 637 60 ILE CA C 61.24 0.25 . 638 60 ILE HA H 4.17 0.2 . 639 60 ILE CB C 39.11 0.25 . 640 60 ILE HB H 1.84 0.2 . 641 60 ILE HG13 H 1.43 0.2 . 642 60 ILE HG12 H 1.33 0.2 . 643 60 ILE CG2 C 15.21 0.25 . 644 60 ILE HG2 H 1.06 0.2 . 645 60 ILE CD1 C 13.81 0.25 . 646 60 ILE HD1 H 0.82 0.2 . 647 60 ILE C C 174.38 0.25 . 648 61 MET N N 126.74 0.25 . 649 61 MET H H 7.48 0.2 . 650 61 MET CA C 53.85 0.25 . 651 61 MET HA H 4.95 0.2 . 652 61 MET CB C 32.86 0.25 . 653 61 MET HB3 H 2.22 0.2 . 654 61 MET HB2 H 1.86 0.2 . 655 61 MET HG3 H 2.74 0.2 . 656 61 MET CE C 18.91 0.25 . 657 61 MET HE H 2.29 0.2 . 658 61 MET C C 176.95 0.25 . 659 62 ILE N N 127.86 0.25 . 660 62 ILE H H 9.09 0.2 . 661 62 ILE CA C 60.83 0.25 . 662 62 ILE HA H 5.42 0.2 . 663 62 ILE CB C 40.70 0.25 . 664 62 ILE HB H 1.76 0.2 . 665 62 ILE CG2 C 19.01 0.25 . 666 62 ILE HG2 H 0.52 0.2 . 667 62 ILE CG1 C 28.31 0.25 . 668 62 ILE HG13 H 0.79 0.2 . 669 62 ILE CD1 C 16.11 0.25 . 670 62 ILE HD1 H 0.49 0.2 . 671 62 ILE C C 174.61 0.25 . 672 63 SER N N 117.54 0.25 . 673 63 SER H H 8.82 0.2 . 674 63 SER CA C 56.84 0.25 . 675 63 SER HA H 5.17 0.2 . 676 63 SER CB C 66.60 0.25 . 677 63 SER HB3 H 3.84 0.2 . 678 63 SER C C 172.57 0.25 . 679 64 PHE N N 120.50 0.25 . 680 64 PHE H H 9.93 0.2 . 681 64 PHE CA C 56.34 0.25 . 682 64 PHE HA H 5.54 0.2 . 683 64 PHE CB C 41.87 0.25 . 684 64 PHE HB3 H 2.94 0.2 . 685 64 PHE HB2 H 2.78 0.2 . 686 64 PHE HD1 H 7.07 0.2 . 687 64 PHE C C 177.40 0.25 . 688 65 GLY N N 109.32 0.25 . 689 65 GLY H H 9.03 0.2 . 690 65 GLY CA C 44.52 0.25 . 691 65 GLY HA3 H 4.84 0.2 . 692 65 GLY HA2 H 3.60 0.2 . 693 65 GLY C C 182.67 0.25 . 694 66 ILE N N 116.26 0.25 . 695 66 ILE H H 8.43 0.2 . 696 66 ILE CA C 59.71 0.25 . 697 66 ILE HA H 4.81 0.2 . 698 66 ILE CB C 42.21 0.25 . 699 66 ILE HB H 1.90 0.2 . 700 66 ILE CG1 C 26.71 0.25 . 701 66 ILE HG13 H 1.52 0.2 . 702 66 ILE HG12 H 1.12 0.2 . 703 66 ILE CG2 C 18.71 0.25 . 704 66 ILE HG2 H 1.00 0.2 . 705 66 ILE CD1 C 13.51 0.25 . 706 66 ILE HD1 H 0.94 0.2 . 707 66 ILE C C 174.63 0.25 . 708 67 LYS N N 121.33 0.25 . 709 67 LYS H H 9.85 0.2 . 710 67 LYS CA C 57.37 0.25 . 711 67 LYS HA H 3.85 0.2 . 712 67 LYS CB C 30.30 0.25 . 713 67 LYS HB3 H 2.12 0.2 . 714 67 LYS HB2 H 2.01 0.2 . 715 67 LYS CG C 25.41 0.25 . 716 67 LYS HG3 H 1.71 0.2 . 717 67 LYS HG2 H 1.40 0.2 . 718 67 LYS CD C 28.41 0.25 . 719 67 LYS HD3 H 1.83 0.2 . 720 67 LYS HD2 H 1.72 0.2 . 721 67 LYS CE C 41.91 0.25 . 722 67 LYS HE3 H 2.94 0.2 . 723 67 LYS C C 177.87 0.25 . 724 68 GLU N N 127.54 0.25 . 725 68 GLU H H 8.18 0.2 . 726 68 GLU CA C 57.76 0.25 . 727 68 GLU HA H 4.31 0.2 . 728 68 GLU CB C 28.51 0.25 . 729 68 GLU HB3 H 2.20 0.2 . 730 68 GLU HG3 H 2.45 0.2 . 731 68 GLU C C 174.97 0.25 . 732 74 PRO CA C 63.05 0.25 . 733 74 PRO HA H 4.37 0.2 . 734 74 PRO CB C 31.57 0.25 . 735 74 PRO HB3 H 2.04 0.2 . 736 74 PRO HB2 H 1.94 0.2 . 737 74 PRO CD C 53.95 0.25 . 738 74 PRO HD3 H 2.54 0.2 . 739 74 PRO HD2 H 2.41 0.2 . 740 74 PRO C C 178.57 0.25 . 741 75 PHE N N 118.06 0.25 . 742 75 PHE H H 7.97 0.2 . 743 75 PHE CA C 56.88 0.25 . 744 75 PHE HA H 4.79 0.2 . 745 75 PHE CB C 38.15 0.25 . 746 75 PHE HB3 H 3.91 0.2 . 747 75 PHE HB2 H 3.09 0.2 . 748 75 PHE HD1 H 7.27 0.2 . 749 75 PHE C C 176.09 0.25 . 750 76 ASP N N 115.89 0.25 . 751 76 ASP H H 8.35 0.2 . 752 76 ASP CA C 53.41 0.25 . 753 76 ASP HA H 4.74 0.2 . 754 76 ASP CB C 41.94 0.25 . 755 76 ASP HB3 H 3.15 0.2 . 756 76 ASP HB2 H 2.67 0.2 . 757 76 ASP C C 177.58 0.25 . 758 77 GLY N N 109.82 0.25 . 759 77 GLY H H 8.68 0.2 . 760 77 GLY CA C 43.97 0.25 . 761 77 GLY HA3 H 4.47 0.2 . 762 78 PRO CA C 63.91 0.25 . 763 78 PRO HA H 4.05 0.2 . 764 78 PRO CB C 31.71 0.25 . 765 78 PRO HB3 H 2.29 0.2 . 766 78 PRO HB2 H 1.85 0.2 . 767 78 PRO CG C 27.71 0.25 . 768 78 PRO HG3 H 2.14 0.2 . 769 78 PRO HG2 H 2.04 0.2 . 770 79 SER N N 124.53 0.25 . 771 79 SER H H 13.02 0.2 . 772 79 SER CA C 58.44 0.25 . 773 79 SER HA H 3.56 0.2 . 774 79 SER CB C 63.09 0.25 . 775 79 SER HB3 H 4.02 0.2 . 776 79 SER HB2 H 4.24 0.2 . 777 79 SER C C 174.60 0.25 . 778 80 GLY N N 111.27 0.25 . 779 80 GLY H H 8.36 0.2 . 780 80 GLY CA C 46.35 0.25 . 781 80 GLY HA3 H 4.02 0.2 . 782 80 GLY HA2 H 3.41 0.2 . 783 80 GLY C C 173.81 0.25 . 784 81 LEU N N 129.92 0.25 . 785 81 LEU H H 10.06 0.2 . 786 81 LEU CA C 56.44 0.25 . 787 81 LEU HA H 3.71 0.2 . 788 81 LEU CB C 41.27 0.25 . 789 81 LEU HB3 H 1.77 0.2 . 790 81 LEU HB2 H 1.51 0.2 . 791 81 LEU CG C 27.31 0.25 . 792 81 LEU HG H 1.38 0.2 . 793 81 LEU CD1 C 27.31 0.25 . 794 81 LEU HD1 H 0.78 0.2 . 795 81 LEU CD2 C 24.71 0.25 . 796 81 LEU HD2 H 0.43 0.2 . 797 81 LEU C C 177.52 0.25 . 798 82 LEU N N 127.36 0.25 . 799 82 LEU H H 7.98 0.2 . 800 82 LEU CA C 55.86 0.25 . 801 82 LEU HA H 4.30 0.2 . 802 82 LEU CB C 43.67 0.25 . 803 82 LEU HB3 H 1.14 0.2 . 804 82 LEU HB2 H 1.07 0.2 . 805 82 LEU CG C 25.51 0.25 . 806 82 LEU HG H 1.53 0.2 . 807 82 LEU CD1 C 25.01 0.25 . 808 82 LEU HD1 H -0.32 0.2 . 809 82 LEU CD2 C 19.41 0.25 . 810 82 LEU HD2 H -0.54 0.2 . 811 82 LEU C C 175.73 0.25 . 812 83 ALA N N 114.04 0.25 . 813 83 ALA H H 6.78 0.2 . 814 83 ALA CA C 51.23 0.25 . 815 83 ALA HA H 4.54 0.2 . 816 83 ALA CB C 22.00 0.25 . 817 83 ALA HB H 0.87 0.2 . 818 83 ALA C C 175.17 0.25 . 819 84 HIS N N 116.43 0.25 . 820 84 HIS H H 8.98 0.2 . 821 84 HIS CA C 54.08 0.25 . 822 84 HIS HA H 5.14 0.2 . 823 84 HIS CB C 31.30 0.25 . 824 84 HIS HB3 H 3.10 0.2 . 825 84 HIS HB2 H 2.94 0.2 . 826 84 HIS C C 171.58 0.25 . 827 85 ALA N N 120.93 0.25 . 828 85 ALA H H 8.32 0.2 . 829 85 ALA CA C 50.26 0.25 . 830 85 ALA HA H 5.08 0.2 . 831 85 ALA CB C 23.34 0.25 . 832 85 ALA HB H 1.45 0.2 . 833 85 ALA C C 176.77 0.25 . 834 86 PHE N N 120.65 0.25 . 835 86 PHE H H 8.10 0.2 . 836 86 PHE CA C 54.85 0.25 . 837 86 PHE HA H 4.64 0.2 . 838 86 PHE CB C 41.11 0.25 . 839 86 PHE HB3 H 2.76 0.2 . 840 86 PHE HB2 H 2.67 0.2 . 841 86 PHE HD1 H 7.17 0.2 . 842 88 PRO CA C 64.19 0.25 . 843 88 PRO HA H 3.11 0.2 . 844 88 PRO CB C 31.68 0.25 . 845 88 PRO HB3 H 0.02 0.2 . 846 88 PRO HB2 H 0.92 0.2 . 847 88 PRO C C 174.70 0.25 . 848 89 GLY N N 106.68 0.25 . 849 89 GLY H H 5.57 0.2 . 850 89 GLY CA C 44.18 0.25 . 851 92 TYR CA C 59.14 0.25 . 852 92 TYR HA H 4.51 0.2 . 853 92 TYR CB C 35.98 0.25 . 854 92 TYR HB3 H 2.42 0.2 . 855 92 TYR HB2 H 2.06 0.2 . 856 92 TYR CD1 C 138.71 0.25 . 857 92 TYR HD1 H 6.90 0.2 . 858 92 TYR HE1 H 7.18 0.2 . 859 92 TYR C C 175.25 0.25 . 860 93 GLY N N 105.17 0.25 . 861 93 GLY H H 7.82 0.2 . 862 93 GLY CA C 47.25 0.25 . 863 93 GLY HA3 H 3.28 0.2 . 864 93 GLY HA2 H 3.86 0.2 . 865 93 GLY C C 175.26 0.25 . 866 94 GLY N N 119.65 0.25 . 867 94 GLY H H 8.02 0.2 . 868 94 GLY CA C 46.82 0.25 . 869 94 GLY HA3 H 4.72 0.2 . 870 94 GLY HA2 H 4.29 0.2 . 871 94 GLY C C 171.92 0.25 . 872 95 ASP N N 122.52 0.25 . 873 95 ASP H H 8.60 0.2 . 874 95 ASP CA C 55.99 0.25 . 875 95 ASP HA H 4.61 0.2 . 876 95 ASP CB C 40.19 0.25 . 877 95 ASP HB3 H 3.24 0.2 . 878 95 ASP HB2 H 3.10 0.2 . 879 95 ASP C C 173.49 0.25 . 880 96 ALA N N 118.19 0.25 . 881 96 ALA H H 7.90 0.2 . 882 96 ALA CA C 51.00 0.25 . 883 96 ALA HA H 4.97 0.2 . 884 96 ALA CB C 22.73 0.25 . 885 96 ALA HB H 1.24 0.2 . 886 96 ALA C C 174.93 0.25 . 887 97 HIS N N 120.75 0.25 . 888 97 HIS H H 9.05 0.2 . 889 97 HIS CA C 50.81 0.25 . 890 97 HIS HA H 5.93 0.2 . 891 97 HIS CB C 34.72 0.25 . 892 97 HIS HB3 H 2.98 0.2 . 893 97 HIS HB2 H 2.83 0.2 . 894 97 HIS CD2 C 117.41 0.25 . 895 97 HIS HD2 H 7.37 0.2 . 896 97 HIS C C 173.85 0.25 . 897 98 PHE N N 121.75 0.25 . 898 98 PHE H H 8.82 0.2 . 899 98 PHE CA C 56.93 0.25 . 900 98 PHE HA H 4.22 0.2 . 901 98 PHE CB C 42.04 0.25 . 902 98 PHE HB3 H 2.14 0.2 . 903 98 PHE HB2 H 1.99 0.2 . 904 98 PHE CD1 C 131.91 0.25 . 905 98 PHE HD1 H 6.36 0.2 . 906 98 PHE CE1 C 129.71 0.25 . 907 98 PHE HE1 H 6.60 0.2 . 908 98 PHE CZ C 127.01 0.25 . 909 98 PHE HZ H 6.46 0.2 . 910 98 PHE C C 174.14 0.25 . 911 99 ASP N N 122.74 0.25 . 912 99 ASP H H 8.03 0.2 . 913 99 ASP CA C 53.89 0.25 . 914 99 ASP HA H 3.88 0.2 . 915 99 ASP CB C 40.97 0.25 . 916 99 ASP HB3 H 0.98 0.2 . 917 99 ASP HB2 H 3.08 0.2 . 918 99 ASP C C 179.40 0.25 . 919 100 ASP N N 128.76 0.25 . 920 100 ASP H H 10.20 0.2 . 921 100 ASP CA C 53.39 0.25 . 922 100 ASP HA H 5.58 0.2 . 923 100 ASP CB C 40.90 0.25 . 924 100 ASP HB3 H 2.95 0.2 . 925 100 ASP HB2 H 2.63 0.2 . 926 100 ASP C C 179.70 0.25 . 927 101 ASP N N 123.62 0.25 . 928 101 ASP H H 9.35 0.2 . 929 101 ASP CA C 56.58 0.25 . 930 101 ASP HA H 4.98 0.2 . 931 101 ASP CB C 39.07 0.25 . 932 101 ASP HB3 H 2.75 0.2 . 933 101 ASP HB2 H 2.14 0.2 . 934 101 ASP C C 177.98 0.25 . 935 102 GLU N N 114.67 0.25 . 936 102 GLU H H 7.34 0.2 . 937 102 GLU CA C 53.12 0.25 . 938 102 GLU HA H 4.78 0.2 . 939 102 GLU CB C 27.04 0.25 . 940 102 GLU HB3 H 1.17 0.2 . 941 102 GLU HB2 H 0.52 0.2 . 942 102 GLU CG C 34.31 0.25 . 943 102 GLU HG3 H 1.53 0.2 . 944 102 GLU HG2 H 2.61 0.2 . 945 102 GLU C C 177.69 0.25 . 946 103 THR N N 121.91 0.25 . 947 103 THR H H 8.14 0.2 . 948 103 THR CA C 61.65 0.25 . 949 103 THR HA H 4.33 0.2 . 950 103 THR CB C 68.77 0.25 . 951 103 THR HB H 3.94 0.2 . 952 103 THR CG2 C 21.11 0.25 . 953 103 THR HG2 H 1.08 0.2 . 954 103 THR C C 172.35 0.25 . 955 104 TRP N N 131.89 0.25 . 956 104 TRP H H 9.59 0.2 . 957 104 TRP CA C 56.11 0.25 . 958 104 TRP HA H 5.26 0.2 . 959 104 TRP CB C 31.14 0.25 . 960 104 TRP HB3 H 3.38 0.2 . 961 104 TRP HB2 H 3.00 0.2 . 962 104 TRP CD1 C 128.11 0.25 . 963 104 TRP HD1 H 7.49 0.2 . 964 104 TRP NE1 N 125.95 0.25 . 965 104 TRP HE1 H 9.56 0.2 . 966 104 TRP CE3 C 122.21 0.25 . 967 104 TRP HE3 H 7.51 0.2 . 968 104 TRP CZ3 C 120.81 0.25 . 969 104 TRP HZ3 H 6.75 0.2 . 970 104 TRP CZ2 C 115.21 0.25 . 971 104 TRP HZ2 H 7.86 0.2 . 972 104 TRP CH2 C 123.11 0.25 . 973 104 TRP HH2 H 6.84 0.2 . 974 104 TRP C C 176.55 0.25 . 975 105 THR N N 112.99 0.25 . 976 105 THR H H 8.78 0.2 . 977 105 THR CA C 59.99 0.25 . 978 105 THR HA H 4.96 0.2 . 979 105 THR CB C 71.42 0.25 . 980 105 THR HB H 4.22 0.2 . 981 105 THR CG2 C 19.31 0.25 . 982 105 THR HG2 H 0.79 0.2 . 983 105 THR C C 174.61 0.25 . 984 106 SER N N 115.48 0.25 . 985 106 SER H H 8.60 0.2 . 986 106 SER CA C 57.65 0.25 . 987 106 SER HA H 4.93 0.2 . 988 106 SER CB C 63.95 0.25 . 989 106 SER HB3 H 4.14 0.2 . 990 106 SER HB2 H 3.97 0.2 . 991 106 SER C C 175.14 0.25 . 992 107 SER N N 120.99 0.25 . 993 107 SER H H 8.97 0.2 . 994 107 SER CA C 56.95 0.25 . 995 107 SER HA H 4.95 0.2 . 996 107 SER CB C 65.03 0.25 . 997 107 SER HB3 H 4.27 0.2 . 998 107 SER HB2 H 3.91 0.2 . 999 107 SER C C 172.98 0.25 . 1000 108 SER CA C 58.00 0.25 . 1001 108 SER HA H 4.02 0.2 . 1002 108 SER CB C 64.00 0.25 . 1003 108 SER HB3 H 3.83 0.2 . 1004 108 SER HB2 H 3.49 0.2 . 1005 108 SER C C 175.01 0.25 . 1006 109 LYS N N 124.51 0.25 . 1007 109 LYS H H 7.84 0.2 . 1008 109 LYS CA C 55.55 0.25 . 1009 109 LYS HA H 4.30 0.2 . 1010 109 LYS CB C 32.10 0.25 . 1011 109 LYS HB3 H 1.76 0.2 . 1012 109 LYS HB2 H 1.65 0.2 . 1013 109 LYS CG C 24.91 0.25 . 1014 109 LYS HG3 H 1.45 0.2 . 1015 109 LYS HG2 H 1.35 0.2 . 1016 109 LYS CD C 28.91 0.25 . 1017 109 LYS HD3 H 1.78 0.2 . 1018 109 LYS HD2 H 1.67 0.2 . 1019 109 LYS CE C 42.11 0.25 . 1020 109 LYS HE3 H 2.98 0.2 . 1021 109 LYS C C 175.35 0.25 . 1022 110 GLY N N 109.67 0.25 . 1023 110 GLY H H 7.91 0.2 . 1024 110 GLY CA C 44.86 0.25 . 1025 110 GLY HA3 H 3.79 0.2 . 1026 110 GLY HA2 H 3.39 0.2 . 1027 110 GLY C C 173.49 0.25 . 1028 111 TYR N N 121.94 0.25 . 1029 111 TYR H H 8.32 0.2 . 1030 111 TYR CA C 58.33 0.25 . 1031 111 TYR HA H 4.05 0.2 . 1032 111 TYR CB C 40.41 0.25 . 1033 111 TYR HB3 H 2.05 0.2 . 1034 111 TYR HB2 H 1.52 0.2 . 1035 111 TYR CD1 C 132.41 0.25 . 1036 111 TYR HD1 H 5.70 0.2 . 1037 111 TYR CE1 C 118.41 0.25 . 1038 111 TYR HE1 H 6.36 0.2 . 1039 111 TYR C C 173.98 0.25 . 1040 112 ASN N N 123.39 0.25 . 1041 112 ASN H H 8.52 0.2 . 1042 112 ASN CA C 54.51 0.25 . 1043 112 ASN HA H 4.96 0.2 . 1044 112 ASN CB C 40.87 0.25 . 1045 112 ASN HB3 H 3.04 0.2 . 1046 112 ASN HB2 H 2.82 0.2 . 1047 112 ASN C C 175.26 0.25 . 1048 113 LEU N N 129.54 0.25 . 1049 113 LEU H H 8.68 0.2 . 1050 113 LEU CA C 58.20 0.25 . 1051 113 LEU HA H 4.34 0.2 . 1052 113 LEU CB C 41.90 0.25 . 1053 113 LEU HB3 H 1.61 0.2 . 1054 113 LEU HB2 H 1.53 0.2 . 1055 113 LEU CG C 26.81 0.25 . 1056 113 LEU HG H 0.88 0.2 . 1057 113 LEU CD1 C 26.81 0.25 . 1058 113 LEU HD1 H 0.36 0.2 . 1059 113 LEU CD2 C 22.01 0.25 . 1060 113 LEU HD2 H -0.18 0.2 . 1061 113 LEU C C 176.86 0.25 . 1062 114 PHE N N 118.24 0.25 . 1063 114 PHE H H 8.56 0.2 . 1064 114 PHE CA C 60.59 0.25 . 1065 114 PHE HA H 4.01 0.2 . 1066 114 PHE CB C 37.55 0.25 . 1067 114 PHE HB3 H 3.44 0.2 . 1068 114 PHE HB2 H 3.31 0.2 . 1069 114 PHE CD1 C 132.71 0.25 . 1070 114 PHE HD1 H 7.31 0.2 . 1071 114 PHE CE1 C 130.21 0.25 . 1072 114 PHE HE1 H 6.83 0.2 . 1073 114 PHE CZ C 128.71 0.25 . 1074 114 PHE HZ H 6.53 0.2 . 1075 114 PHE C C 175.17 0.25 . 1076 115 LEU N N 120.15 0.25 . 1077 115 LEU H H 8.12 0.2 . 1078 115 LEU CA C 57.79 0.25 . 1079 115 LEU HA H 3.19 0.2 . 1080 115 LEU CB C 43.36 0.25 . 1081 115 LEU HB3 H 1.75 0.2 . 1082 115 LEU CG C 27.21 0.25 . 1083 115 LEU HG H 1.74 0.2 . 1084 115 LEU CD1 C 24.91 0.25 . 1085 115 LEU HD1 H 0.76 0.2 . 1086 115 LEU CD2 C 24.91 0.25 . 1087 115 LEU HD2 H 0.99 0.2 . 1088 115 LEU C C 179.05 0.25 . 1089 116 VAL N N 115.33 0.25 . 1090 116 VAL H H 7.80 0.2 . 1091 116 VAL CA C 65.87 0.25 . 1092 116 VAL HA H 4.13 0.2 . 1093 116 VAL CB C 32.05 0.25 . 1094 116 VAL HB H 2.29 0.2 . 1095 116 VAL CG1 C 24.11 0.25 . 1096 116 VAL HG1 H 1.25 0.2 . 1097 116 VAL CG2 C 22.31 0.25 . 1098 116 VAL HG2 H 1.13 0.2 . 1099 116 VAL C C 178.79 0.25 . 1100 117 ALA N N 121.82 0.25 . 1101 117 ALA H H 9.34 0.2 . 1102 117 ALA CA C 55.27 0.25 . 1103 117 ALA HA H 3.54 0.2 . 1104 117 ALA CB C 17.76 0.25 . 1105 117 ALA HB H 1.00 0.2 . 1106 117 ALA C C 176.96 0.25 . 1107 118 ALA N N 118.75 0.25 . 1108 118 ALA H H 8.60 0.2 . 1109 118 ALA CA C 56.60 0.25 . 1110 118 ALA HA H 3.81 0.2 . 1111 118 ALA CB C 17.09 0.25 . 1112 118 ALA HB H 1.05 0.2 . 1113 118 ALA C C 180.03 0.25 . 1114 119 HIS N N 117.61 0.25 . 1115 119 HIS H H 7.53 0.2 . 1116 119 HIS CA C 58.86 0.25 . 1117 119 HIS HA H 4.60 0.2 . 1118 119 HIS CB C 28.75 0.25 . 1119 119 HIS HB3 H 4.16 0.2 . 1120 119 HIS HB2 H 3.12 0.2 . 1121 119 HIS CD2 C 128.21 0.25 . 1122 119 HIS HD2 H 7.09 0.2 . 1123 119 HIS C C 176.69 0.25 . 1124 120 GLU N N 117.85 0.25 . 1125 120 GLU H H 9.19 0.2 . 1126 120 GLU CA C 58.83 0.25 . 1127 120 GLU HA H 3.99 0.2 . 1128 120 GLU CB C 28.03 0.25 . 1129 120 GLU HB3 H 2.86 0.2 . 1130 120 GLU HB2 H 1.85 0.2 . 1131 120 GLU CG C 33.81 0.25 . 1132 120 GLU HG3 H 1.44 0.2 . 1133 120 GLU HG2 H 1.04 0.2 . 1134 120 GLU C C 178.35 0.25 . 1135 121 PHE N N 116.68 0.25 . 1136 121 PHE H H 9.12 0.2 . 1137 121 PHE CA C 55.76 0.25 . 1138 121 PHE HA H 4.86 0.2 . 1139 121 PHE CB C 36.03 0.25 . 1140 121 PHE HB3 H 2.81 0.2 . 1141 121 PHE HD1 H 6.28 0.2 . 1142 121 PHE CE1 C 129.01 0.25 . 1143 121 PHE HE1 H 6.38 0.2 . 1144 121 PHE CZ C 127.71 0.25 . 1145 121 PHE HZ H 6.10 0.2 . 1146 121 PHE C C 177.82 0.25 . 1147 122 GLY N N 108.68 0.25 . 1148 122 GLY H H 7.81 0.2 . 1149 122 GLY CA C 48.50 0.25 . 1150 122 GLY HA3 H 4.17 0.2 . 1151 122 GLY HA2 H 2.51 0.2 . 1152 122 GLY C C 177.69 0.25 . 1153 123 HIS N N 121.49 0.25 . 1154 123 HIS H H 7.32 0.2 . 1155 123 HIS CA C 57.62 0.25 . 1156 123 HIS HA H 5.54 0.2 . 1157 123 HIS CB C 28.19 0.25 . 1158 123 HIS HB3 H 2.83 0.2 . 1159 123 HIS HB2 H 4.12 0.2 . 1160 123 HIS HD2 H 7.09 0.2 . 1161 123 HIS CE1 C 138.01 0.25 . 1162 123 HIS HE1 H 6.47 0.2 . 1163 123 HIS C C 179.69 0.25 . 1164 124 SER N N 116.73 0.25 . 1165 124 SER H H 9.00 0.2 . 1166 124 SER CA C 63.10 0.25 . 1167 124 SER HA H 4.72 0.2 . 1168 124 SER HB3 H 4.32 0.2 . 1169 124 SER C C 175.63 0.25 . 1170 125 LEU N N 114.49 0.25 . 1171 125 LEU H H 7.60 0.2 . 1172 125 LEU CA C 55.09 0.25 . 1173 125 LEU HA H 4.67 0.2 . 1174 125 LEU CB C 43.57 0.25 . 1175 125 LEU HB3 H 1.75 0.2 . 1176 125 LEU CG C 26.21 0.25 . 1177 125 LEU HG H 2.20 0.2 . 1178 125 LEU CD1 C 24.61 0.25 . 1179 125 LEU HD1 H 0.53 0.2 . 1180 125 LEU CD2 C 22.21 0.25 . 1181 125 LEU HD2 H 0.98 0.2 . 1182 125 LEU C C 178.27 0.25 . 1183 126 GLY N N 107.92 0.25 . 1184 126 GLY H H 8.40 0.2 . 1185 126 GLY CA C 45.18 0.25 . 1186 126 GLY HA3 H 5.06 0.2 . 1187 126 GLY HA2 H 3.58 0.2 . 1188 126 GLY C C 172.99 0.25 . 1189 127 LEU N N 120.44 0.25 . 1190 127 LEU H H 8.90 0.2 . 1191 127 LEU CA C 54.56 0.25 . 1192 127 LEU HA H 4.68 0.2 . 1193 127 LEU CB C 41.94 0.25 . 1194 127 LEU HB3 H 1.57 0.2 . 1195 127 LEU CG C 26.81 0.25 . 1196 127 LEU HG H 1.45 0.2 . 1197 127 LEU CD1 C 26.91 0.25 . 1198 127 LEU HD1 H 1.05 0.2 . 1199 127 LEU CD2 C 22.31 0.25 . 1200 127 LEU HD2 H 0.72 0.2 . 1201 127 LEU C C 175.61 0.25 . 1202 128 ASP N N 123.18 0.25 . 1203 128 ASP H H 8.23 0.2 . 1204 128 ASP CA C 50.33 0.25 . 1205 128 ASP HA H 4.04 0.2 . 1206 128 ASP CB C 42.52 0.25 . 1207 128 ASP HB3 H 1.11 0.2 . 1208 128 ASP HB2 H 2.02 0.2 . 1209 128 ASP C C 175.15 0.25 . 1210 129 HIS N N 116.78 0.25 . 1211 129 HIS H H 9.06 0.2 . 1212 129 HIS CA C 57.30 0.25 . 1213 129 HIS HA H 5.00 0.2 . 1214 129 HIS CB C 29.07 0.25 . 1215 129 HIS HB3 H 2.87 0.2 . 1216 129 HIS CE1 C 135.71 0.25 . 1217 129 HIS HE1 H 7.26 0.2 . 1218 129 HIS CD2 C 125.81 0.25 . 1219 129 HIS HD2 H 7.19 0.2 . 1220 129 HIS C C 175.73 0.25 . 1221 130 SER N N 115.49 0.25 . 1222 130 SER H H 6.99 0.2 . 1223 130 SER CA C 56.46 0.25 . 1224 130 SER HA H 4.21 0.2 . 1225 130 SER CB C 64.36 0.25 . 1226 130 SER HB3 H 3.40 0.2 . 1227 130 SER HB2 H 4.54 0.2 . 1228 130 SER C C 175.26 0.25 . 1229 131 LYS N N 122.04 0.25 . 1230 131 LYS H H 8.51 0.2 . 1231 131 LYS CA C 56.17 0.25 . 1232 131 LYS HA H 4.62 0.2 . 1233 131 LYS CB C 32.52 0.25 . 1234 131 LYS HB3 H 2.09 0.2 . 1235 131 LYS HB2 H 1.74 0.2 . 1236 131 LYS CG C 25.51 0.25 . 1237 131 LYS HG3 H 1.51 0.2 . 1238 131 LYS HG2 H 1.43 0.2 . 1239 131 LYS CD C 28.81 0.25 . 1240 131 LYS HD3 H 1.74 0.2 . 1241 131 LYS CE C 42.21 0.25 . 1242 131 LYS HE3 H 3.03 0.2 . 1243 131 LYS C C 176.01 0.25 . 1244 132 ASP N N 124.42 0.25 . 1245 132 ASP H H 8.86 0.2 . 1246 132 ASP CA C 51.32 0.25 . 1247 132 ASP HA H 4.75 0.2 . 1248 132 ASP CB C 41.31 0.25 . 1249 132 ASP HB3 H 2.99 0.2 . 1250 132 ASP HB2 H 2.47 0.2 . 1251 132 ASP C C 174.38 0.25 . 1252 133 PRO CA C 62.59 0.25 . 1253 133 PRO HA H 4.17 0.2 . 1254 133 PRO CB C 31.69 0.25 . 1255 133 PRO HB3 H 2.30 0.2 . 1256 133 PRO HB2 H 1.55 0.2 . 1257 133 PRO CG C 27.11 0.25 . 1258 133 PRO HG3 H 1.81 0.2 . 1259 133 PRO HG2 H 1.68 0.2 . 1260 133 PRO CD C 50.71 0.25 . 1261 133 PRO HD3 H 4.14 0.2 . 1262 133 PRO HD2 H 3.70 0.2 . 1263 133 PRO C C 171.99 0.25 . 1264 134 GLY N N 106.12 0.25 . 1265 134 GLY H H 8.52 0.2 . 1266 134 GLY CA C 44.51 0.25 . 1267 134 GLY HA3 H 4.17 0.2 . 1268 134 GLY HA2 H 3.56 0.2 . 1269 134 GLY C C 173.65 0.25 . 1270 135 ALA N N 124.52 0.25 . 1271 135 ALA H H 8.05 0.2 . 1272 135 ALA CA C 52.00 0.25 . 1273 135 ALA HA H 4.61 0.2 . 1274 135 ALA CB C 20.05 0.25 . 1275 135 ALA HB H 1.96 0.2 . 1276 135 ALA C C 177.49 0.25 . 1277 136 LEU N N 132.56 0.25 . 1278 136 LEU H H 12.17 0.2 . 1279 136 LEU CA C 58.06 0.25 . 1280 136 LEU HA H 4.54 0.2 . 1281 136 LEU CB C 42.09 0.25 . 1282 136 LEU HB3 H 1.95 0.2 . 1283 136 LEU HB2 H 1.63 0.2 . 1284 136 LEU CG C 27.81 0.25 . 1285 136 LEU HG H 1.79 0.2 . 1286 136 LEU CD1 C 22.71 0.25 . 1287 136 LEU HD1 H 1.28 0.2 . 1288 136 LEU CD2 C 27.41 0.25 . 1289 136 LEU HD2 H 0.90 0.2 . 1290 136 LEU C C 181.53 0.25 . 1291 137 MET N N 114.10 0.25 . 1292 137 MET H H 9.09 0.2 . 1293 137 MET CA C 53.20 0.25 . 1294 137 MET HA H 4.63 0.2 . 1295 137 MET CB C 27.17 0.25 . 1296 137 MET HB3 H 2.61 0.2 . 1297 137 MET HB2 H 2.31 0.2 . 1298 137 MET CG C 30.61 0.25 . 1299 137 MET HG3 H 2.74 0.2 . 1300 137 MET HG2 H 3.29 0.2 . 1301 137 MET CE C 11.51 0.25 . 1302 137 MET HE H 0.56 0.2 . 1303 137 MET C C 177.88 0.25 . 1304 138 PHE N N 127.83 0.25 . 1305 138 PHE H H 8.06 0.2 . 1306 138 PHE CA C 57.35 0.25 . 1307 138 PHE HA H 4.89 0.2 . 1308 138 PHE CB C 40.08 0.25 . 1309 138 PHE HB3 H 3.19 0.2 . 1310 138 PHE HB2 H 1.99 0.2 . 1311 138 PHE CD1 C 133.21 0.25 . 1312 138 PHE HD1 H 7.22 0.2 . 1313 138 PHE CE1 C 130.11 0.25 . 1314 138 PHE HE1 H 6.76 0.2 . 1315 138 PHE CZ C 128.61 0.25 . 1316 138 PHE HZ H 6.92 0.2 . 1317 138 PHE C C 177.09 0.25 . 1318 139 PRO CA C 63.27 0.25 . 1319 139 PRO HA H 3.65 0.2 . 1320 139 PRO CB C 27.56 0.25 . 1321 139 PRO HB3 H 0.78 0.2 . 1322 139 PRO HB2 H 0.20 0.2 . 1323 139 PRO C C 172.84 0.25 . 1324 140 ILE N N 118.62 0.25 . 1325 140 ILE H H 7.52 0.2 . 1326 140 ILE CA C 60.06 0.25 . 1327 140 ILE HA H 4.64 0.2 . 1328 140 ILE CB C 40.60 0.25 . 1329 140 ILE HB H 2.00 0.2 . 1330 140 ILE CG1 C 28.31 0.25 . 1331 140 ILE HG13 H 1.56 0.2 . 1332 140 ILE HG12 H 1.24 0.2 . 1333 140 ILE CG2 C 17.51 0.25 . 1334 140 ILE HG2 H 1.07 0.2 . 1335 140 ILE CD1 C 12.31 0.25 . 1336 140 ILE HD1 H 0.98 0.2 . 1337 140 ILE C C 175.63 0.25 . 1338 141 TYR N N 127.20 0.25 . 1339 141 TYR H H 9.21 0.2 . 1340 141 TYR CA C 59.08 0.25 . 1341 141 TYR HA H 4.92 0.2 . 1342 141 TYR CB C 38.76 0.25 . 1343 141 TYR HB3 H 3.30 0.2 . 1344 141 TYR HB2 H 2.83 0.2 . 1345 141 TYR CD1 C 133.91 0.25 . 1346 141 TYR HD1 H 7.13 0.2 . 1347 141 TYR CE1 C 118.11 0.25 . 1348 141 TYR HE1 H 7.04 0.2 . 1349 141 TYR C C 174.69 0.25 . 1350 142 THR N N 125.99 0.25 . 1351 142 THR H H 8.81 0.2 . 1352 142 THR CA C 61.29 0.25 . 1353 142 THR HA H 4.26 0.2 . 1354 142 THR CB C 70.81 0.25 . 1355 142 THR HB H 4.03 0.2 . 1356 142 THR CG2 C 21.21 0.25 . 1357 142 THR HG2 H 1.19 0.2 . 1358 142 THR C C 172.35 0.25 . 1359 143 TYR N N 125.79 0.25 . 1360 143 TYR H H 8.51 0.2 . 1361 143 TYR CA C 58.74 0.25 . 1362 143 TYR HA H 4.31 0.2 . 1363 143 TYR CB C 39.38 0.25 . 1364 143 TYR HB3 H 2.94 0.2 . 1365 143 TYR CD1 C 133.01 0.25 . 1366 143 TYR HD1 H 7.18 0.2 . 1367 143 TYR CE1 C 118.21 0.25 . 1368 143 TYR HE1 H 6.83 0.2 . 1369 143 TYR C C 175.53 0.25 . 1370 144 THR CA C 61.31 0.25 . 1371 144 THR HA H 4.24 0.2 . 1372 144 THR CB C 69.74 0.25 . 1373 144 THR HB H 4.21 0.2 . 1374 144 THR CG2 C 21.11 0.25 . 1375 144 THR HG2 H 1.24 0.2 . 1376 144 THR C C 174.54 0.25 . 1377 145 GLY N N 109.95 0.25 . 1378 145 GLY H H 7.24 0.2 . 1379 145 GLY CA C 45.79 0.25 . 1380 145 GLY HA3 H 3.92 0.2 . 1381 145 GLY HA2 H 3.77 0.2 . 1382 145 GLY C C 174.42 0.25 . 1383 146 LYS N N 119.87 0.25 . 1384 146 LYS H H 7.70 0.2 . 1385 146 LYS CA C 56.50 0.25 . 1386 146 LYS HA H 4.32 0.2 . 1387 146 LYS CB C 33.01 0.25 . 1388 146 LYS HB3 H 1.91 0.2 . 1389 146 LYS HB2 H 1.76 0.2 . 1390 146 LYS CG C 24.81 0.25 . 1391 146 LYS HG3 H 1.46 0.2 . 1392 146 LYS CD C 29.01 0.25 . 1393 146 LYS HD3 H 1.74 0.2 . 1394 146 LYS CE C 41.91 0.25 . 1395 146 LYS HE3 H 3.05 0.2 . 1396 146 LYS C C 177.01 0.25 . 1397 149 PHE CA C 59.27 0.25 . 1398 149 PHE HA H 4.31 0.2 . 1399 149 PHE CB C 40.27 0.25 . 1400 149 PHE HB3 H 3.16 0.2 . 1401 149 PHE HB2 H 2.94 0.2 . 1402 149 PHE CD1 C 132.01 0.25 . 1403 149 PHE HD1 H 7.25 0.2 . 1404 149 PHE CE1 C 131.01 0.25 . 1405 149 PHE HE1 H 7.22 0.2 . 1406 149 PHE C C 174.25 0.25 . 1407 150 MET N N 126.66 0.25 . 1408 150 MET H H 7.25 0.2 . 1409 150 MET CA C 53.45 0.25 . 1410 150 MET HA H 4.37 0.2 . 1411 150 MET CB C 34.68 0.25 . 1412 150 MET HB3 H 1.85 0.2 . 1413 150 MET HB2 H 1.69 0.2 . 1414 150 MET CG C 31.51 0.25 . 1415 150 MET HG3 H 2.37 0.2 . 1416 150 MET C C 174.01 0.25 . 1417 151 LEU N N 127.00 0.25 . 1418 151 LEU H H 8.40 0.2 . 1419 151 LEU CA C 53.33 0.25 . 1420 151 LEU HA H 4.14 0.2 . 1421 151 LEU CB C 42.95 0.25 . 1422 151 LEU HB3 H 1.66 0.2 . 1423 151 LEU HB2 H 1.34 0.2 . 1424 151 LEU CG C 25.01 0.25 . 1425 151 LEU HG H 0.42 0.2 . 1426 151 LEU CD1 C 25.81 0.25 . 1427 151 LEU HD1 H 0.82 0.2 . 1428 151 LEU CD2 C 25.81 0.25 . 1429 151 LEU HD2 H 0.48 0.2 . 1430 151 LEU C C 174.43 0.25 . 1431 152 PRO CA C 62.90 0.25 . 1432 152 PRO HA H 4.36 0.2 . 1433 152 PRO CB C 33.17 0.25 . 1434 152 PRO HB3 H 2.32 0.2 . 1435 152 PRO HB2 H 1.93 0.2 . 1436 152 PRO CG C 28.71 0.25 . 1437 152 PRO CD C 51.01 0.25 . 1438 152 PRO C C 176.41 0.25 . 1439 153 ASP N N 120.46 0.25 . 1440 153 ASP H H 8.40 0.2 . 1441 153 ASP CA C 57.96 0.25 . 1442 153 ASP HA H 4.33 0.2 . 1443 153 ASP CB C 41.25 0.25 . 1444 153 ASP HB3 H 2.69 0.2 . 1445 153 ASP C C 178.23 0.25 . 1446 154 ASP N N 116.57 0.25 . 1447 154 ASP H H 8.90 0.2 . 1448 154 ASP CA C 58.82 0.25 . 1449 154 ASP HA H 4.43 0.2 . 1450 154 ASP CB C 43.84 0.25 . 1451 154 ASP HB3 H 3.04 0.2 . 1452 154 ASP HB2 H 2.37 0.2 . 1453 154 ASP C C 177.52 0.25 . 1454 155 ASP N N 114.32 0.25 . 1455 155 ASP H H 7.15 0.2 . 1456 155 ASP CA C 56.53 0.25 . 1457 155 ASP HA H 4.81 0.2 . 1458 155 ASP CB C 43.65 0.25 . 1459 155 ASP HB3 H 2.79 0.2 . 1460 155 ASP HB2 H 2.92 0.2 . 1461 155 ASP C C 178.81 0.25 . 1462 156 VAL N N 119.13 0.25 . 1463 156 VAL H H 7.95 0.2 . 1464 156 VAL CA C 66.96 0.25 . 1465 156 VAL HA H 3.58 0.2 . 1466 156 VAL CB C 31.79 0.25 . 1467 156 VAL HB H 2.30 0.2 . 1468 156 VAL CG1 C 23.31 0.25 . 1469 156 VAL HG1 H 1.10 0.2 . 1470 156 VAL CG2 C 21.31 0.25 . 1471 156 VAL HG2 H 0.95 0.2 . 1472 156 VAL C C 178.31 0.25 . 1473 157 GLN N N 116.86 0.25 . 1474 157 GLN H H 8.72 0.2 . 1475 157 GLN CA C 58.62 0.25 . 1476 157 GLN HA H 3.90 0.2 . 1477 157 GLN CB C 28.13 0.25 . 1478 157 GLN HB3 H 2.20 0.2 . 1479 157 GLN CG C 34.31 0.25 . 1480 157 GLN HG3 H 2.70 0.2 . 1481 157 GLN HG2 H 2.52 0.2 . 1482 157 GLN C C 180.08 0.25 . 1483 158 GLY N N 108.32 0.25 . 1484 158 GLY H H 8.28 0.2 . 1485 158 GLY CA C 46.66 0.25 . 1486 158 GLY HA3 H 2.92 0.2 . 1487 158 GLY HA2 H 1.93 0.2 . 1488 158 GLY C C 176.56 0.25 . 1489 159 ILE N N 125.10 0.25 . 1490 159 ILE H H 9.02 0.2 . 1491 159 ILE CA C 61.19 0.25 . 1492 159 ILE HA H 4.42 0.2 . 1493 159 ILE CB C 38.71 0.25 . 1494 159 ILE HB H 2.35 0.2 . 1495 159 ILE CG2 C 21.11 0.25 . 1496 159 ILE HG2 H 1.63 0.2 . 1497 159 ILE CG1 C 30.61 0.25 . 1498 159 ILE HG13 H 2.07 0.2 . 1499 159 ILE HG12 H 1.83 0.2 . 1500 159 ILE CD1 C 15.41 0.25 . 1501 159 ILE HD1 H 1.04 0.2 . 1502 159 ILE C C 178.66 0.25 . 1503 160 GLN N N 122.14 0.25 . 1504 160 GLN H H 8.57 0.2 . 1505 160 GLN CA C 58.41 0.25 . 1506 160 GLN HA H 4.23 0.2 . 1507 160 GLN CB C 26.87 0.25 . 1508 160 GLN HB3 H 1.78 0.2 . 1509 160 GLN HB2 H 2.18 0.2 . 1510 160 GLN CG C 34.61 0.25 . 1511 160 GLN C C 179.64 0.25 . 1512 161 SER N N 119.43 0.25 . 1513 161 SER H H 7.95 0.2 . 1514 161 SER CA C 61.77 0.25 . 1515 161 SER HA H 4.27 0.2 . 1516 161 SER CB C 61.11 0.25 . 1517 161 SER HB2 H 4.01 0.2 . 1518 161 SER HB3 H 4.01 0.2 . 1519 161 SER C C 175.23 0.25 . 1520 162 LEU N N 120.64 0.25 . 1521 162 LEU H H 6.78 0.2 . 1522 162 LEU CA C 56.49 0.25 . 1523 162 LEU HA H 4.21 0.2 . 1524 162 LEU CB C 44.62 0.25 . 1525 162 LEU HB3 H 1.84 0.2 . 1526 162 LEU HB2 H 0.39 0.2 . 1527 162 LEU CG C 25.31 0.25 . 1528 162 LEU HG H 1.60 0.2 . 1529 162 LEU CD1 C 23.21 0.25 . 1530 162 LEU HD1 H 0.80 0.2 . 1531 162 LEU CD2 C 25.91 0.25 . 1532 162 LEU HD2 H 1.00 0.2 . 1533 162 LEU C C 177.89 0.25 . 1534 163 TYR N N 113.75 0.25 . 1535 163 TYR H H 7.65 0.2 . 1536 163 TYR CA C 58.89 0.25 . 1537 163 TYR HA H 4.79 0.2 . 1538 163 TYR CB C 41.19 0.25 . 1539 163 TYR HB3 H 3.49 0.2 . 1540 163 TYR HB2 H 2.76 0.2 . 1541 163 TYR CD1 C 134.21 0.25 . 1542 163 TYR HD1 H 7.39 0.2 . 1543 163 TYR CE1 C 117.91 0.25 . 1544 163 TYR HE1 H 7.42 0.2 . 1545 163 TYR C C 175.98 0.25 . 1546 164 GLY N N 109.32 0.25 . 1547 164 GLY H H 8.35 0.2 . 1548 164 GLY CA C 44.49 0.25 . 1549 164 GLY HA3 H 4.34 0.2 . 1550 164 GLY HA2 H 4.08 0.2 . 1551 164 GLY C C 180.55 0.25 . stop_ save_