data_7102 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; High-resolution structural and thermodynamic analysis of extreme stabilization of human procarboxypeptidase by computational protein design ; _BMRB_accession_number 7102 _BMRB_flat_file_name bmr7102.str _Entry_type original _Submission_date 2006-05-05 _Accession_date 2006-05-09 _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 Reichow S. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 446 "13C chemical shifts" 234 "15N chemical shifts" 73 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-04-16 original author . stop_ _Original_release_date 2007-04-16 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'High-resolution structural and thermodynamic analysis of extreme stabilization of human procarboxypeptidase by computational protein design' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17196978 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dantas G. . . 2 Corrent C. . . 3 Reichow S. L. . 4 Havranek J. J. . 5 Eletr Z. M. . 6 Isern N. G. . 7 Kuhlman B. . . 8 Varani G. . . 9 Merritt E. A. . 10 Baker D. . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 366 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1209 _Page_last 1221 _Year 2007 _Details . loop_ _Keyword 'designed protein' procarboxypeptidase stop_ save_ ################################## # Molecular system description # ################################## save_system_AYE _Saveframe_category molecular_system _Mol_system_name 'Designed Protein AYE' _Abbreviation_common 'Designed Protein AYE' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'DESIGNED PROTEIN AYE, chain 1' $AYE 'DESIGNED PROTEIN AYE, chain 2' $AYE stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state dimer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 'DESIGNED PROTEIN AYE, chain 1' 1 'DESIGNED PROTEIN AYE, chain 2' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_AYE _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Designed Protein AYE' _Abbreviation_common 'Designed Protein AYE' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 78 _Mol_residue_sequence ; HHHHHHGSKTIFVIVPTNEE QVAFLEALAKQDELNFDWQN PPTEPGQPVVILIPSDMVEW FLEMLKAKGIPFTVYVEE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -5 HIS 2 -4 HIS 3 -3 HIS 4 -2 HIS 5 -1 HIS 6 0 HIS 7 1 GLY 8 2 SER 9 3 LYS 10 4 THR 11 5 ILE 12 6 PHE 13 7 VAL 14 8 ILE 15 9 VAL 16 10 PRO 17 11 THR 18 12 ASN 19 13 GLU 20 14 GLU 21 15 GLN 22 16 VAL 23 17 ALA 24 18 PHE 25 19 LEU 26 20 GLU 27 21 ALA 28 22 LEU 29 23 ALA 30 24 LYS 31 25 GLN 32 26 ASP 33 27 GLU 34 28 LEU 35 29 ASN 36 30 PHE 37 31 ASP 38 32 TRP 39 33 GLN 40 34 ASN 41 35 PRO 42 36 PRO 43 37 THR 44 38 GLU 45 39 PRO 46 40 GLY 47 41 GLN 48 42 PRO 49 43 VAL 50 44 VAL 51 45 ILE 52 46 LEU 53 47 ILE 54 48 PRO 55 49 SER 56 50 ASP 57 51 MET 58 52 VAL 59 53 GLU 60 54 TRP 61 55 PHE 62 56 LEU 63 57 GLU 64 58 MET 65 59 LEU 66 60 LYS 67 61 ALA 68 62 LYS 69 63 GLY 70 64 ILE 71 65 PRO 72 66 PHE 73 67 THR 74 68 VAL 75 69 TYR 76 70 VAL 77 71 GLU 78 72 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-10-25 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 1VJQ "Designed Protein Based On Backbone Conformation Of Procarboxypeptidase-a (1aye) With Sidechains Chosen For Maximal Predicted St" 89.74 79 97.14 97.14 1.23e-39 PDB 2GJF "Nmr Structure Of The Computationally Designed Procarboxypeptidase-A (1aye) Domain" 100.00 78 100.00 100.00 1.49e-48 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $AYE . . . . . . 'DE NOVO PROTEIN.' 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 $AYE 'recombinant technology' 'Escherichia coli' Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $AYE 1 mM . 'phosphate buffer' 50 mM . KCl 100 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $AYE 1 mM . 'phosphate buffer' 50 mM . KCl 100 mM . D2O 100 % . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $AYE 1 mM [U-15N] 'phosphate buffer' 50 mM . KCl 100 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $AYE 1 mM '[U-13C; U-15N]' 'phosphate buffer' 50 mM . KCl 100 mM . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Task refinement 'structure solution' stop_ _Details 'P.Guntert et al.' save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Task 'data analysis' stop_ _Details 'G. Cornilescu et al.' save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2.3 loop_ _Task processing stop_ _Details 'F. Delaglio et al.' save_ save_Sparky _Saveframe_category software _Name SPARKY _Version 3.112 loop_ _Task 'data analysis' stop_ _Details 'T. Goddard and D. Kneller' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label . save_ save_3D_13C-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label . save_ save_3D_15N-separated_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label . save_ save_3D_13C-filtered_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-filtered NOESY' _Sample_label . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 150 . mM pH 7.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.0 external direct . . . 1.0 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'DESIGNED PROTEIN AYE, chain 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 7 GLY N N 112.360 0.400 1 2 1 7 GLY H H 8.750 0.020 1 3 1 7 GLY CA C 45.420 0.400 1 4 1 7 GLY HA2 H 4.050 0.020 1 5 1 7 GLY HA3 H 4.050 0.020 1 6 2 8 SER N N 116.930 0.400 1 7 2 8 SER H H 8.400 0.020 1 8 2 8 SER CA C 60.230 0.400 1 9 2 8 SER HA H 4.430 0.020 1 10 2 8 SER CB C 63.710 0.400 1 11 2 8 SER HB2 H 4.040 0.020 2 12 2 8 SER HB3 H 3.920 0.020 2 13 3 9 LYS N N 122.860 0.400 1 14 3 9 LYS H H 8.590 0.020 1 15 3 9 LYS CA C 54.640 0.400 1 16 3 9 LYS HA H 5.340 0.020 1 17 3 9 LYS CB C 35.580 0.400 1 18 3 9 LYS HB2 H 1.880 0.020 2 19 3 9 LYS HB3 H 1.570 0.020 2 20 3 9 LYS CG C 25.220 0.400 1 21 3 9 LYS HG2 H 1.430 0.020 2 22 3 9 LYS HG3 H 1.380 0.020 2 23 3 9 LYS CD C 29.500 0.400 1 24 3 9 LYS HD2 H 1.600 0.020 2 25 3 9 LYS HD3 H 1.410 0.020 2 26 3 9 LYS CE C 42.230 0.400 1 27 3 9 LYS HE2 H 2.920 0.020 1 28 3 9 LYS HE3 H 2.920 0.020 1 29 4 10 THR N N 118.520 0.400 1 30 4 10 THR H H 9.160 0.020 1 31 4 10 THR CA C 62.810 0.400 1 32 4 10 THR HA H 4.670 0.020 1 33 4 10 THR CB C 72.620 0.400 1 34 4 10 THR HB H 3.640 0.020 1 35 4 10 THR HG2 H 1.230 0.020 1 36 4 10 THR CG2 C 22.540 0.400 1 37 5 11 ILE N N 125.800 0.400 1 38 5 11 ILE H H 8.920 0.020 1 39 5 11 ILE CA C 60.850 0.400 1 40 5 11 ILE HA H 4.950 0.020 1 41 5 11 ILE CB C 39.450 0.400 1 42 5 11 ILE HB H 1.510 0.020 1 43 5 11 ILE HG2 H 0.470 0.020 1 44 5 11 ILE CG2 C 17.290 0.400 1 45 5 11 ILE CG1 C 28.390 0.400 1 46 5 11 ILE HG12 H 0.880 0.020 2 47 5 11 ILE HG13 H 0.380 0.020 2 48 5 11 ILE HD1 H -0.340 0.020 1 49 5 11 ILE CD1 C 12.800 0.400 1 50 6 12 PHE N N 126.250 0.400 1 51 6 12 PHE H H 9.150 0.020 1 52 6 12 PHE CA C 56.640 0.400 1 53 6 12 PHE HA H 5.250 0.020 1 54 6 12 PHE CB C 42.150 0.400 1 55 6 12 PHE HB2 H 2.910 0.020 2 56 6 12 PHE HB3 H 2.550 0.020 2 57 6 12 PHE HD1 H 6.830 0.020 1 58 6 12 PHE HE1 H 6.730 0.020 1 59 6 12 PHE HZ H 7.220 0.020 1 60 6 12 PHE HE2 H 6.730 0.020 1 61 6 12 PHE HD2 H 6.830 0.020 1 62 7 13 VAL N N 122.080 0.400 1 63 7 13 VAL H H 8.960 0.020 1 64 7 13 VAL CA C 62.000 0.400 1 65 7 13 VAL HA H 4.860 0.020 1 66 7 13 VAL CB C 32.150 0.400 1 67 7 13 VAL HB H 2.180 0.020 1 68 7 13 VAL HG1 H 0.780 0.020 2 69 7 13 VAL HG2 H 0.770 0.020 2 70 7 13 VAL CG1 C 21.330 0.400 1 71 7 13 VAL CG2 C 21.860 0.400 1 72 8 14 ILE N N 130.960 0.400 1 73 8 14 ILE H H 9.750 0.020 1 74 8 14 ILE CA C 60.290 0.400 1 75 8 14 ILE HA H 4.830 0.020 1 76 8 14 ILE CB C 41.640 0.400 1 77 8 14 ILE HB H 1.810 0.020 1 78 8 14 ILE HG2 H 1.070 0.020 1 79 8 14 ILE CG2 C 19.810 0.400 1 80 8 14 ILE CG1 C 28.170 0.400 1 81 8 14 ILE HG12 H 1.740 0.020 2 82 8 14 ILE HG13 H 1.110 0.020 2 83 8 14 ILE HD1 H 0.900 0.020 1 84 8 14 ILE CD1 C 16.260 0.400 1 85 9 15 VAL N N 125.890 0.400 1 86 9 15 VAL H H 8.140 0.020 1 87 9 15 VAL CA C 58.660 0.400 1 88 9 15 VAL HA H 4.770 0.020 1 89 9 15 VAL CB C 32.110 0.400 1 90 9 15 VAL HB H 2.050 0.020 1 91 9 15 VAL HG1 H 0.730 0.020 2 92 9 15 VAL HG2 H 0.590 0.020 2 93 9 15 VAL CG1 C 20.070 0.400 1 94 9 15 VAL CG2 C 21.820 0.400 1 95 10 16 PRO CD C 50.630 0.400 1 96 10 16 PRO CA C 62.200 0.400 1 97 10 16 PRO HA H 4.810 0.020 1 98 10 16 PRO CB C 32.890 0.400 1 99 10 16 PRO HB2 H 2.110 0.020 1 100 10 16 PRO HB3 H 2.110 0.020 1 101 10 16 PRO CG C 28.650 0.400 1 102 10 16 PRO HG2 H 2.330 0.020 2 103 10 16 PRO HG3 H 1.990 0.020 2 104 10 16 PRO HD2 H 4.340 0.020 2 105 10 16 PRO HD3 H 3.470 0.020 2 106 11 17 THR N N 113.250 0.400 1 107 11 17 THR H H 9.190 0.020 1 108 11 17 THR CA C 62.640 0.400 1 109 11 17 THR HA H 4.380 0.020 1 110 11 17 THR CB C 70.000 0.400 1 111 11 17 THR HB H 4.330 0.020 1 112 11 17 THR HG2 H 1.370 0.020 1 113 11 17 THR CG2 C 22.200 0.400 1 114 12 18 ASN N N 114.780 0.400 1 115 12 18 ASN H H 7.380 0.020 1 116 12 18 ASN CA C 51.950 0.400 1 117 12 18 ASN HA H 4.790 0.020 1 118 12 18 ASN CB C 39.920 0.400 1 119 12 18 ASN HB2 H 3.290 0.020 2 120 12 18 ASN HB3 H 3.110 0.020 2 121 12 18 ASN ND2 N 111.770 0.400 1 122 12 18 ASN HD21 H 7.380 0.020 2 123 12 18 ASN HD22 H 7.010 0.020 2 124 13 19 GLU N N 119.410 0.400 1 125 13 19 GLU H H 9.400 0.020 1 126 13 19 GLU CA C 60.320 0.400 1 127 13 19 GLU HA H 3.980 0.020 1 128 13 19 GLU CB C 28.980 0.400 1 129 13 19 GLU HB2 H 2.140 0.020 1 130 13 19 GLU HB3 H 2.140 0.020 1 131 13 19 GLU CG C 36.870 0.400 1 132 13 19 GLU HG2 H 2.470 0.020 2 133 13 19 GLU HG3 H 2.410 0.020 2 134 14 20 GLU N N 123.430 0.400 1 135 14 20 GLU H H 8.560 0.020 1 136 14 20 GLU CA C 59.620 0.400 1 137 14 20 GLU HA H 4.210 0.020 1 138 14 20 GLU CB C 28.770 0.400 1 139 14 20 GLU HB2 H 2.150 0.020 1 140 14 20 GLU HB3 H 2.150 0.020 1 141 14 20 GLU CG C 36.420 0.400 1 142 14 20 GLU HG2 H 2.360 0.020 1 143 14 20 GLU HG3 H 2.360 0.020 1 144 15 21 GLN N N 120.280 0.400 1 145 15 21 GLN H H 8.610 0.020 1 146 15 21 GLN CA C 59.550 0.400 1 147 15 21 GLN HA H 4.190 0.020 1 148 15 21 GLN CB C 28.950 0.400 1 149 15 21 GLN HB2 H 2.200 0.020 1 150 15 21 GLN HB3 H 2.200 0.020 1 151 15 21 GLN CG C 34.620 0.400 1 152 15 21 GLN HG2 H 3.240 0.020 2 153 15 21 GLN HG3 H 2.220 0.020 2 154 15 21 GLN NE2 N 108.730 0.400 1 155 15 21 GLN HE21 H 7.150 0.020 2 156 15 21 GLN HE22 H 6.350 0.020 2 157 16 22 VAL N N 119.680 0.400 1 158 16 22 VAL H H 7.840 0.020 1 159 16 22 VAL CA C 68.080 0.400 1 160 16 22 VAL HA H 3.480 0.020 1 161 16 22 VAL CB C 31.450 0.400 1 162 16 22 VAL HB H 2.270 0.020 1 163 16 22 VAL HG1 H 0.850 0.020 2 164 16 22 VAL HG2 H 0.840 0.020 2 165 16 22 VAL CG1 C 22.270 0.400 1 166 16 22 VAL CG2 C 21.390 0.400 1 167 17 23 ALA N N 121.160 0.400 1 168 17 23 ALA H H 8.290 0.020 1 169 17 23 ALA CA C 55.010 0.400 1 170 17 23 ALA HA H 4.330 0.020 1 171 17 23 ALA HB H 1.600 0.020 1 172 17 23 ALA CB C 17.770 0.400 1 173 18 24 PHE N N 120.570 0.400 1 174 18 24 PHE H H 8.160 0.020 1 175 18 24 PHE CA C 61.030 0.400 1 176 18 24 PHE HA H 4.430 0.020 1 177 18 24 PHE CB C 39.050 0.400 1 178 18 24 PHE HB2 H 3.490 0.020 2 179 18 24 PHE HB3 H 3.320 0.020 2 180 18 24 PHE HD1 H 7.270 0.020 1 181 18 24 PHE HE1 H 7.290 0.020 1 182 18 24 PHE HE2 H 7.290 0.020 1 183 18 24 PHE HD2 H 7.270 0.020 1 184 19 25 LEU N N 119.410 0.400 1 185 19 25 LEU H H 7.910 0.020 1 186 19 25 LEU CA C 57.720 0.400 1 187 19 25 LEU HA H 4.140 0.020 1 188 19 25 LEU CB C 42.340 0.400 1 189 19 25 LEU HB2 H 1.710 0.020 1 190 19 25 LEU HB3 H 1.710 0.020 1 191 19 25 LEU CG C 26.960 0.400 1 192 19 25 LEU HG H 2.470 0.020 1 193 19 25 LEU HD1 H 1.220 0.020 2 194 19 25 LEU HD2 H 1.140 0.020 2 195 19 25 LEU CD1 C 22.140 0.400 1 196 19 25 LEU CD2 C 27.040 0.400 1 197 20 26 GLU N N 119.530 0.400 1 198 20 26 GLU H H 8.880 0.020 1 199 20 26 GLU CA C 59.710 0.400 1 200 20 26 GLU HA H 3.610 0.020 1 201 20 26 GLU CB C 29.780 0.400 1 202 20 26 GLU HB2 H 2.190 0.020 2 203 20 26 GLU HB3 H 1.950 0.020 2 204 20 26 GLU CG C 36.940 0.400 1 205 20 26 GLU HG2 H 2.390 0.020 2 206 20 26 GLU HG3 H 2.030 0.020 2 207 21 27 ALA N N 120.370 0.400 1 208 21 27 ALA H H 7.670 0.020 1 209 21 27 ALA CA C 54.840 0.400 1 210 21 27 ALA HA H 4.060 0.020 1 211 21 27 ALA HB H 1.460 0.020 1 212 21 27 ALA CB C 17.530 0.400 1 213 22 28 LEU N N 121.520 0.400 1 214 22 28 LEU H H 7.720 0.020 1 215 22 28 LEU CA C 57.530 0.400 1 216 22 28 LEU HA H 4.080 0.020 1 217 22 28 LEU CB C 42.390 0.400 1 218 22 28 LEU HB2 H 1.860 0.020 2 219 22 28 LEU HB3 H 1.720 0.020 2 220 22 28 LEU CG C 26.620 0.400 1 221 22 28 LEU HG H 1.740 0.020 1 222 22 28 LEU HD1 H 1.070 0.020 2 223 22 28 LEU HD2 H 0.990 0.020 2 224 22 28 LEU CD1 C 25.260 0.400 1 225 22 28 LEU CD2 C 25.490 0.400 1 226 23 29 ALA N N 121.620 0.400 1 227 23 29 ALA H H 8.000 0.020 1 228 23 29 ALA CA C 53.920 0.400 1 229 23 29 ALA HA H 3.490 0.020 1 230 23 29 ALA HB H 0.140 0.020 1 231 23 29 ALA CB C 15.580 0.400 1 232 24 30 LYS N N 114.900 0.400 1 233 24 30 LYS H H 7.020 0.020 1 234 24 30 LYS CA C 56.110 0.400 1 235 24 30 LYS HA H 4.250 0.020 1 236 24 30 LYS CB C 32.660 0.400 1 237 24 30 LYS HB2 H 2.030 0.020 2 238 24 30 LYS HB3 H 1.770 0.020 2 239 24 30 LYS CG C 25.030 0.400 1 240 24 30 LYS HG2 H 1.610 0.020 2 241 24 30 LYS HG3 H 1.430 0.020 2 242 24 30 LYS CD C 29.000 0.400 1 243 24 30 LYS HD2 H 1.650 0.020 1 244 24 30 LYS HD3 H 1.650 0.020 1 245 24 30 LYS CE C 42.190 0.400 1 246 24 30 LYS HE2 H 2.930 0.020 1 247 24 30 LYS HE3 H 2.930 0.020 1 248 25 31 GLN N N 119.990 0.400 1 249 25 31 GLN H H 7.610 0.020 1 250 25 31 GLN CA C 55.320 0.400 1 251 25 31 GLN HA H 4.510 0.020 1 252 25 31 GLN CB C 26.980 0.400 1 253 25 31 GLN HB2 H 2.330 0.020 2 254 25 31 GLN HB3 H 2.060 0.020 2 255 25 31 GLN CG C 34.100 0.400 1 256 25 31 GLN HG2 H 2.460 0.020 2 257 25 31 GLN HG3 H 2.360 0.020 2 258 25 31 GLN NE2 N 109.470 0.400 1 259 25 31 GLN HE21 H 7.320 0.020 2 260 25 31 GLN HE22 H 6.620 0.020 2 261 26 32 ASP N N 125.970 0.400 1 262 26 32 ASP H H 8.230 0.020 1 263 26 32 ASP CA C 56.800 0.400 1 264 26 32 ASP HA H 4.380 0.020 1 265 26 32 ASP CB C 40.900 0.400 1 266 26 32 ASP HB2 H 2.700 0.020 1 267 26 32 ASP HB3 H 2.700 0.020 1 268 27 33 GLU N N 119.040 0.400 1 269 27 33 GLU H H 9.770 0.020 1 270 27 33 GLU CA C 57.800 0.400 1 271 27 33 GLU HA H 4.170 0.020 1 272 27 33 GLU CB C 28.190 0.400 1 273 27 33 GLU HB2 H 2.050 0.020 2 274 27 33 GLU HB3 H 1.980 0.020 2 275 27 33 GLU CG C 35.640 0.400 1 276 27 33 GLU HG2 H 2.310 0.020 2 277 27 33 GLU HG3 H 2.050 0.020 2 278 28 34 LEU N N 118.970 0.400 1 279 28 34 LEU H H 7.180 0.020 1 280 28 34 LEU CA C 55.660 0.400 1 281 28 34 LEU HA H 3.820 0.020 1 282 28 34 LEU CB C 40.140 0.400 1 283 28 34 LEU HB2 H 1.170 0.020 2 284 28 34 LEU HB3 H 0.380 0.020 2 285 28 34 LEU CG C 26.220 0.400 1 286 28 34 LEU HG H 1.330 0.020 1 287 28 34 LEU HD1 H 0.560 0.020 2 288 28 34 LEU HD2 H 0.330 0.020 2 289 28 34 LEU CD1 C 25.730 0.400 1 290 28 34 LEU CD2 C 21.950 0.400 1 291 29 35 ASN N N 111.350 0.400 1 292 29 35 ASN H H 7.820 0.020 1 293 29 35 ASN CA C 54.130 0.400 1 294 29 35 ASN HA H 4.460 0.020 1 295 29 35 ASN CB C 36.990 0.400 1 296 29 35 ASN HB2 H 3.080 0.020 2 297 29 35 ASN HB3 H 2.850 0.020 2 298 29 35 ASN ND2 N 112.690 0.400 1 299 29 35 ASN HD21 H 7.490 0.020 2 300 29 35 ASN HD22 H 6.740 0.020 2 301 30 36 PHE N N 118.260 0.400 1 302 30 36 PHE H H 8.070 0.020 1 303 30 36 PHE CA C 54.430 0.400 1 304 30 36 PHE HA H 4.680 0.020 1 305 30 36 PHE CB C 38.300 0.400 1 306 30 36 PHE HB2 H 3.360 0.020 2 307 30 36 PHE HB3 H 2.310 0.020 2 308 30 36 PHE HD1 H 6.740 0.020 1 309 30 36 PHE HE1 H 6.630 0.020 1 310 30 36 PHE HE2 H 6.630 0.020 1 311 30 36 PHE HD2 H 6.740 0.020 1 312 31 37 ASP N N 121.960 0.400 1 313 31 37 ASP H H 8.450 0.020 1 314 31 37 ASP CA C 52.870 0.400 1 315 31 37 ASP HA H 5.160 0.020 1 316 31 37 ASP CB C 41.640 0.400 1 317 31 37 ASP HB2 H 2.910 0.020 2 318 31 37 ASP HB3 H 2.620 0.020 2 319 32 38 TRP N N 128.880 0.400 1 320 32 38 TRP H H 9.210 0.020 1 321 32 38 TRP CA C 57.300 0.400 1 322 32 38 TRP HA H 4.340 0.020 1 323 32 38 TRP CB C 26.800 0.400 1 324 32 38 TRP HB2 H 3.240 0.020 2 325 32 38 TRP HB3 H 3.100 0.020 2 326 32 38 TRP HD1 H 7.490 0.020 1 327 32 38 TRP HE3 H 7.700 0.020 1 328 32 38 TRP HZ3 H 6.890 0.020 1 329 32 38 TRP HZ2 H 7.090 0.020 1 330 32 38 TRP HH2 H 7.230 0.020 1 331 33 39 GLN N N 125.160 0.400 1 332 33 39 GLN H H 8.920 0.020 1 333 33 39 GLN CA C 56.770 0.400 1 334 33 39 GLN HA H 4.170 0.020 1 335 33 39 GLN CB C 28.580 0.400 1 336 33 39 GLN HB2 H 2.150 0.020 2 337 33 39 GLN HB3 H 1.980 0.020 2 338 33 39 GLN CG C 34.580 0.400 1 339 33 39 GLN HG2 H 2.140 0.020 2 340 33 39 GLN HG3 H 1.970 0.020 2 341 33 39 GLN NE2 N 112.230 0.400 1 342 33 39 GLN HE21 H 6.750 0.020 2 343 33 39 GLN HE22 H 6.460 0.020 2 344 34 40 ASN N N 115.260 0.400 1 345 34 40 ASN H H 8.080 0.020 1 346 34 40 ASN CA C 51.240 0.400 1 347 34 40 ASN HA H 5.170 0.020 1 348 34 40 ASN CB C 39.580 0.400 1 349 34 40 ASN HB2 H 2.990 0.020 2 350 34 40 ASN HB3 H 2.870 0.020 2 351 34 40 ASN ND2 N 113.740 0.400 1 352 34 40 ASN HD21 H 7.420 0.020 2 353 34 40 ASN HD22 H 7.280 0.020 2 354 35 41 PRO CD C 50.280 0.400 1 355 35 41 PRO HA H 4.980 0.020 1 356 35 41 PRO CB C 30.760 0.400 1 357 35 41 PRO HB2 H 2.230 0.020 2 358 35 41 PRO HB3 H 1.970 0.020 2 359 35 41 PRO CG C 26.630 0.400 1 360 35 41 PRO HG2 H 2.090 0.020 2 361 35 41 PRO HG3 H 1.980 0.020 2 362 35 41 PRO HD2 H 3.900 0.020 2 363 35 41 PRO HD3 H 3.750 0.020 2 364 36 42 PRO CD C 49.650 0.400 1 365 36 42 PRO CA C 62.890 0.400 1 366 36 42 PRO HA H 4.500 0.020 1 367 36 42 PRO CB C 31.880 0.400 1 368 36 42 PRO HB2 H 2.200 0.020 2 369 36 42 PRO HB3 H 2.020 0.020 2 370 36 42 PRO CG C 28.460 0.400 1 371 36 42 PRO HG2 H 1.970 0.020 2 372 36 42 PRO HG3 H 1.840 0.020 2 373 36 42 PRO HD2 H 3.740 0.020 2 374 36 42 PRO HD3 H 3.610 0.020 2 375 37 43 THR N N 114.690 0.400 1 376 37 43 THR H H 9.050 0.020 1 377 37 43 THR CA C 60.960 0.400 1 378 37 43 THR HA H 4.460 0.020 1 379 37 43 THR CB C 70.690 0.400 1 380 37 43 THR HB H 4.250 0.020 1 381 37 43 THR HG2 H 1.220 0.020 1 382 37 43 THR CG2 C 22.080 0.400 1 383 38 44 GLU N N 119.420 0.400 1 384 38 44 GLU H H 8.220 0.020 1 385 38 44 GLU CA C 53.250 0.400 1 386 38 44 GLU HA H 5.050 0.020 1 387 38 44 GLU CB C 31.550 0.400 1 388 38 44 GLU HB2 H 2.190 0.020 2 389 38 44 GLU HB3 H 1.840 0.020 2 390 38 44 GLU CG C 35.490 0.400 1 391 38 44 GLU HG2 H 2.240 0.020 1 392 38 44 GLU HG3 H 2.240 0.020 1 393 39 45 PRO CD C 50.970 0.400 1 394 39 45 PRO CA C 63.660 0.400 1 395 39 45 PRO HA H 3.920 0.020 1 396 39 45 PRO CB C 31.060 0.400 1 397 39 45 PRO HB2 H 1.890 0.020 2 398 39 45 PRO HB3 H 1.820 0.020 2 399 39 45 PRO CG C 27.810 0.400 1 400 39 45 PRO HG2 H 2.240 0.020 2 401 39 45 PRO HG3 H 1.410 0.020 2 402 39 45 PRO HD2 H 3.980 0.020 2 403 39 45 PRO HD3 H 3.750 0.020 2 404 40 46 GLY N N 110.360 0.400 1 405 40 46 GLY H H 9.150 0.020 1 406 40 46 GLY CA C 45.280 0.400 1 407 40 46 GLY HA2 H 3.500 0.020 2 408 40 46 GLY HA3 H 4.240 0.020 2 409 41 47 GLN N N 119.630 0.400 1 410 41 47 GLN H H 7.380 0.020 1 411 41 47 GLN CA C 51.450 0.400 1 412 41 47 GLN HA H 4.990 0.020 1 413 41 47 GLN CB C 28.990 0.400 1 414 41 47 GLN HB2 H 2.170 0.020 2 415 41 47 GLN HB3 H 2.100 0.020 2 416 41 47 GLN CG C 33.140 0.400 1 417 41 47 GLN HG2 H 2.460 0.020 2 418 41 47 GLN HG3 H 2.280 0.020 2 419 41 47 GLN NE2 N 113.040 0.400 1 420 41 47 GLN HE21 H 7.670 0.020 2 421 41 47 GLN HE22 H 6.910 0.020 2 422 42 48 PRO CD C 50.960 0.400 1 423 42 48 PRO CA C 62.810 0.400 1 424 42 48 PRO HA H 4.830 0.020 1 425 42 48 PRO CB C 32.770 0.400 1 426 42 48 PRO HB2 H 2.010 0.020 2 427 42 48 PRO HB3 H 1.760 0.020 2 428 42 48 PRO CG C 27.570 0.400 1 429 42 48 PRO HG2 H 2.120 0.020 2 430 42 48 PRO HG3 H 1.900 0.020 2 431 42 48 PRO HD2 H 3.990 0.020 2 432 42 48 PRO HD3 H 3.770 0.020 2 433 43 49 VAL N N 123.620 0.400 1 434 43 49 VAL H H 9.530 0.020 1 435 43 49 VAL CA C 61.160 0.400 1 436 43 49 VAL HA H 4.460 0.020 1 437 43 49 VAL CB C 34.680 0.400 1 438 43 49 VAL HB H 2.140 0.020 1 439 43 49 VAL HG1 H 1.260 0.020 2 440 43 49 VAL HG2 H 1.090 0.020 2 441 43 49 VAL CG1 C 21.760 0.400 1 442 43 49 VAL CG2 C 22.110 0.400 1 443 44 50 VAL N N 126.960 0.400 1 444 44 50 VAL H H 8.610 0.020 1 445 44 50 VAL CA C 61.550 0.400 1 446 44 50 VAL HA H 4.990 0.020 1 447 44 50 VAL CB C 33.180 0.400 1 448 44 50 VAL HB H 1.950 0.020 1 449 44 50 VAL HG1 H 0.850 0.020 2 450 44 50 VAL HG2 H 0.620 0.020 2 451 44 50 VAL CG1 C 21.660 0.400 1 452 44 50 VAL CG2 C 21.050 0.400 1 453 45 51 ILE N N 125.600 0.400 1 454 45 51 ILE H H 8.810 0.020 1 455 45 51 ILE CA C 59.470 0.400 1 456 45 51 ILE HA H 4.600 0.020 1 457 45 51 ILE CB C 42.150 0.400 1 458 45 51 ILE HB H 1.020 0.020 1 459 45 51 ILE HG2 H -0.220 0.020 1 460 45 51 ILE CG2 C 18.590 0.400 1 461 45 51 ILE CG1 C 27.130 0.400 1 462 45 51 ILE HG12 H 1.150 0.020 2 463 45 51 ILE HG13 H 0.000 0.020 2 464 45 51 ILE HD1 H -0.250 0.020 1 465 45 51 ILE CD1 C 14.530 0.400 1 466 46 52 LEU N N 127.660 0.400 1 467 46 52 LEU H H 8.610 0.020 1 468 46 52 LEU CA C 55.330 0.400 1 469 46 52 LEU HA H 4.800 0.020 1 470 46 52 LEU CB C 43.090 0.400 1 471 46 52 LEU HB2 H 1.710 0.020 2 472 46 52 LEU HB3 H 1.500 0.020 2 473 46 52 LEU CG C 29.490 0.400 1 474 46 52 LEU HG H 1.400 0.020 1 475 46 52 LEU HD1 H 0.720 0.020 2 476 46 52 LEU HD2 H 0.680 0.020 2 477 46 52 LEU CD1 C 24.780 0.400 1 478 46 52 LEU CD2 C 26.070 0.400 1 479 47 53 ILE N N 121.660 0.400 1 480 47 53 ILE H H 9.150 0.020 1 481 47 53 ILE CA C 56.760 0.400 1 482 47 53 ILE HA H 4.790 0.020 1 483 47 53 ILE CB C 39.090 0.400 1 484 47 53 ILE HB H 1.340 0.020 1 485 47 53 ILE HG2 H -0.420 0.020 1 486 47 53 ILE CG2 C 15.830 0.400 1 487 47 53 ILE CG1 C 25.370 0.400 1 488 47 53 ILE HG12 H 1.090 0.020 2 489 47 53 ILE HG13 H 0.620 0.020 2 490 47 53 ILE HD1 H 0.050 0.020 1 491 47 53 ILE CD1 C 14.860 0.400 1 492 48 54 PRO CD C 51.590 0.400 1 493 48 54 PRO CA C 63.040 0.400 1 494 48 54 PRO HA H 4.770 0.020 1 495 48 54 PRO CB C 32.570 0.400 1 496 48 54 PRO HB2 H 2.600 0.020 2 497 48 54 PRO HB3 H 2.120 0.020 2 498 48 54 PRO CG C 28.790 0.400 1 499 48 54 PRO HG2 H 2.350 0.020 2 500 48 54 PRO HG3 H 2.130 0.020 2 501 48 54 PRO HD2 H 4.120 0.020 2 502 48 54 PRO HD3 H 3.660 0.020 2 503 49 55 SER N N 121.250 0.400 1 504 49 55 SER H H 8.750 0.020 1 505 49 55 SER CA C 61.780 0.400 1 506 49 55 SER HA H 4.290 0.020 1 507 49 55 SER CB C 63.040 0.400 1 508 49 55 SER HB2 H 3.950 0.020 2 509 49 55 SER HB3 H 3.920 0.020 2 510 50 56 ASP N N 118.740 0.400 1 511 50 56 ASP H H 8.720 0.020 1 512 50 56 ASP CA C 55.350 0.400 1 513 50 56 ASP HA H 4.620 0.020 1 514 50 56 ASP CB C 39.600 0.400 1 515 50 56 ASP HB2 H 2.870 0.020 2 516 50 56 ASP HB3 H 2.720 0.020 2 517 51 57 MET N N 117.650 0.400 1 518 51 57 MET H H 8.180 0.020 1 519 51 57 MET CA C 54.750 0.400 1 520 51 57 MET HA H 5.080 0.020 1 521 51 57 MET CB C 33.540 0.400 1 522 51 57 MET HB2 H 2.650 0.020 2 523 51 57 MET HB3 H 2.220 0.020 2 524 51 57 MET CG C 32.550 0.400 1 525 51 57 MET HG2 H 2.800 0.020 2 526 51 57 MET HG3 H 2.600 0.020 2 527 51 57 MET HE H 1.790 0.020 1 528 51 57 MET CE C 17.120 0.400 1 529 52 58 VAL N N 121.070 0.400 1 530 52 58 VAL H H 7.420 0.020 1 531 52 58 VAL CA C 67.830 0.400 1 532 52 58 VAL HA H 3.670 0.020 1 533 52 58 VAL CB C 32.420 0.400 1 534 52 58 VAL HB H 2.320 0.020 1 535 52 58 VAL HG1 H 1.390 0.020 2 536 52 58 VAL HG2 H 1.170 0.020 2 537 52 58 VAL CG1 C 25.400 0.400 1 538 52 58 VAL CG2 C 20.970 0.400 1 539 53 59 GLU N N 119.140 0.400 1 540 53 59 GLU H H 8.770 0.020 1 541 53 59 GLU CA C 60.660 0.400 1 542 53 59 GLU HA H 4.070 0.020 1 543 53 59 GLU CB C 28.940 0.400 1 544 53 59 GLU HB2 H 2.190 0.020 1 545 53 59 GLU HB3 H 2.190 0.020 1 546 53 59 GLU CG C 36.820 0.400 1 547 53 59 GLU HG2 H 2.470 0.020 2 548 53 59 GLU HG3 H 2.390 0.020 2 549 54 60 TRP N N 120.050 0.400 1 550 54 60 TRP H H 8.420 0.020 1 551 54 60 TRP CA C 61.330 0.400 1 552 54 60 TRP HA H 4.250 0.020 1 553 54 60 TRP CB C 28.720 0.400 1 554 54 60 TRP HB2 H 3.500 0.020 2 555 54 60 TRP HB3 H 3.430 0.020 2 556 54 60 TRP NE1 N 130.320 0.400 1 557 54 60 TRP HD1 H 7.410 0.020 1 558 54 60 TRP HE3 H 7.730 0.020 1 559 54 60 TRP HE1 H 10.180 0.020 1 560 54 60 TRP HZ3 H 7.030 0.020 1 561 54 60 TRP HZ2 H 7.560 0.020 1 562 54 60 TRP HH2 H 7.100 0.020 1 563 55 61 PHE N N 120.250 0.400 1 564 55 61 PHE H H 8.620 0.020 1 565 55 61 PHE CA C 58.550 0.400 1 566 55 61 PHE HA H 4.020 0.020 1 567 55 61 PHE CB C 39.100 0.400 1 568 55 61 PHE HB2 H 3.190 0.020 2 569 55 61 PHE HB3 H 2.620 0.020 2 570 55 61 PHE HD1 H 6.140 0.020 1 571 55 61 PHE HE1 H 6.560 0.020 1 572 55 61 PHE HE2 H 6.560 0.020 1 573 55 61 PHE HD2 H 6.140 0.020 1 574 56 62 LEU N N 118.670 0.400 1 575 56 62 LEU H H 9.060 0.020 1 576 56 62 LEU CA C 58.720 0.400 1 577 56 62 LEU HA H 3.450 0.020 1 578 56 62 LEU CB C 42.950 0.400 1 579 56 62 LEU HB2 H 2.040 0.020 2 580 56 62 LEU HB3 H 1.580 0.020 2 581 56 62 LEU CG C 27.060 0.400 1 582 56 62 LEU HG H 2.010 0.020 1 583 56 62 LEU HD1 H 0.980 0.020 2 584 56 62 LEU HD2 H 0.940 0.020 2 585 56 62 LEU CD1 C 26.550 0.400 1 586 56 62 LEU CD2 C 25.530 0.400 1 587 57 63 GLU N N 116.830 0.400 1 588 57 63 GLU H H 7.560 0.020 1 589 57 63 GLU CA C 59.260 0.400 1 590 57 63 GLU HA H 3.910 0.020 1 591 57 63 GLU CB C 28.900 0.400 1 592 57 63 GLU HB2 H 2.070 0.020 1 593 57 63 GLU HB3 H 2.070 0.020 1 594 57 63 GLU CG C 36.170 0.400 1 595 57 63 GLU HG2 H 2.440 0.020 2 596 57 63 GLU HG3 H 2.360 0.020 2 597 58 64 MET N N 120.030 0.400 1 598 58 64 MET H H 7.430 0.020 1 599 58 64 MET CA C 58.140 0.400 1 600 58 64 MET HA H 4.020 0.020 1 601 58 64 MET CB C 32.370 0.400 1 602 58 64 MET HB2 H 1.780 0.020 1 603 58 64 MET HB3 H 1.780 0.020 1 604 58 64 MET CG C 31.010 0.400 1 605 58 64 MET HG2 H 2.090 0.020 2 606 58 64 MET HG3 H 2.020 0.020 2 607 58 64 MET HE H 1.890 0.020 1 608 58 64 MET CE C 17.360 0.400 1 609 59 65 LEU N N 118.360 0.400 1 610 59 65 LEU H H 7.990 0.020 1 611 59 65 LEU CA C 57.960 0.400 1 612 59 65 LEU HA H 3.620 0.020 1 613 59 65 LEU CB C 41.490 0.400 1 614 59 65 LEU HB2 H 1.300 0.020 2 615 59 65 LEU HB3 H 1.240 0.020 2 616 59 65 LEU CG C 25.800 0.400 1 617 59 65 LEU HG H 0.760 0.020 1 618 59 65 LEU HD1 H 0.400 0.020 2 619 59 65 LEU HD2 H -0.420 0.020 2 620 59 65 LEU CD1 C 22.040 0.400 1 621 59 65 LEU CD2 C 25.860 0.400 1 622 60 66 LYS N N 118.520 0.400 1 623 60 66 LYS H H 8.410 0.020 1 624 60 66 LYS CA C 59.560 0.400 1 625 60 66 LYS HA H 4.200 0.020 1 626 60 66 LYS CB C 32.540 0.400 1 627 60 66 LYS HB2 H 1.910 0.020 1 628 60 66 LYS HB3 H 1.910 0.020 1 629 60 66 LYS CG C 25.800 0.400 1 630 60 66 LYS HG2 H 1.850 0.020 2 631 60 66 LYS HG3 H 1.580 0.020 2 632 60 66 LYS CD C 29.660 0.400 1 633 60 66 LYS HD2 H 1.760 0.020 1 634 60 66 LYS HD3 H 1.760 0.020 1 635 60 66 LYS CE C 41.990 0.400 1 636 60 66 LYS HE2 H 3.000 0.020 1 637 60 66 LYS HE3 H 3.000 0.020 1 638 61 67 ALA N N 121.790 0.400 1 639 61 67 ALA H H 7.970 0.020 1 640 61 67 ALA CA C 54.740 0.400 1 641 61 67 ALA HA H 4.100 0.020 1 642 61 67 ALA HB H 1.500 0.020 1 643 61 67 ALA CB C 17.900 0.400 1 644 62 68 LYS N N 114.470 0.400 1 645 62 68 LYS H H 7.320 0.020 1 646 62 68 LYS CA C 54.420 0.400 1 647 62 68 LYS HA H 4.220 0.020 1 648 62 68 LYS CB C 32.880 0.400 1 649 62 68 LYS HB2 H 1.640 0.020 2 650 62 68 LYS HB3 H 1.470 0.020 2 651 62 68 LYS CG C 23.920 0.400 1 652 62 68 LYS HG2 H 1.060 0.020 2 653 62 68 LYS HG3 H 0.700 0.020 2 654 62 68 LYS CD C 27.400 0.400 1 655 62 68 LYS HD2 H 1.210 0.020 1 656 62 68 LYS HD3 H 1.210 0.020 1 657 62 68 LYS CE C 41.640 0.400 1 658 62 68 LYS HE2 H 2.560 0.020 2 659 62 68 LYS HE3 H 2.390 0.020 2 660 63 69 GLY N N 109.420 0.400 1 661 63 69 GLY H H 7.810 0.020 1 662 63 69 GLY CA C 46.220 0.400 1 663 63 69 GLY HA2 H 3.930 0.020 2 664 63 69 GLY HA3 H 3.840 0.020 2 665 64 70 ILE N N 122.150 0.400 1 666 64 70 ILE H H 7.610 0.020 1 667 64 70 ILE CA C 59.110 0.400 1 668 64 70 ILE HA H 4.310 0.020 1 669 64 70 ILE CB C 39.390 0.400 1 670 64 70 ILE HB H 1.670 0.020 1 671 64 70 ILE HG2 H 0.940 0.020 1 672 64 70 ILE CG2 C 17.880 0.400 1 673 64 70 ILE CG1 C 27.890 0.400 1 674 64 70 ILE HG12 H 1.540 0.020 2 675 64 70 ILE HG13 H 0.770 0.020 2 676 64 70 ILE HD1 H 0.800 0.020 1 677 64 70 ILE CD1 C 14.090 0.400 1 678 65 71 PRO CD C 51.810 0.400 1 679 65 71 PRO CA C 63.370 0.400 1 680 65 71 PRO HA H 4.410 0.020 1 681 65 71 PRO CB C 32.800 0.400 1 682 65 71 PRO HB2 H 2.230 0.020 2 683 65 71 PRO HB3 H 1.980 0.020 2 684 65 71 PRO CG C 27.950 0.400 1 685 65 71 PRO HG2 H 2.250 0.020 2 686 65 71 PRO HG3 H 1.860 0.020 2 687 65 71 PRO HD2 H 4.330 0.020 2 688 65 71 PRO HD3 H 4.070 0.020 2 689 66 72 PHE N N 115.210 0.400 1 690 66 72 PHE H H 7.490 0.020 1 691 66 72 PHE CA C 56.000 0.400 1 692 66 72 PHE HA H 5.680 0.020 1 693 66 72 PHE CB C 43.240 0.400 1 694 66 72 PHE HB2 H 3.150 0.020 2 695 66 72 PHE HB3 H 2.770 0.020 2 696 66 72 PHE HD1 H 7.210 0.020 1 697 66 72 PHE HE1 H 6.830 0.020 1 698 66 72 PHE HZ H 7.170 0.020 1 699 66 72 PHE HE2 H 6.830 0.020 1 700 66 72 PHE HD2 H 7.210 0.020 1 701 67 73 THR N N 115.910 0.400 1 702 67 73 THR H H 8.680 0.020 1 703 67 73 THR CA C 61.710 0.400 1 704 67 73 THR HA H 4.320 0.020 1 705 67 73 THR CB C 71.900 0.400 1 706 67 73 THR HB H 3.840 0.020 1 707 67 73 THR HG2 H 1.000 0.020 1 708 67 73 THR CG2 C 22.080 0.400 1 709 68 74 VAL N N 127.490 0.400 1 710 68 74 VAL H H 8.590 0.020 1 711 68 74 VAL CA C 61.530 0.400 1 712 68 74 VAL HA H 4.350 0.020 1 713 68 74 VAL CB C 33.480 0.400 1 714 68 74 VAL HB H 1.720 0.020 1 715 68 74 VAL HG1 H 0.430 0.020 2 716 68 74 VAL HG2 H 0.530 0.020 2 717 68 74 VAL CG1 C 22.110 0.400 1 718 68 74 VAL CG2 C 21.490 0.400 1 719 69 75 TYR N N 125.430 0.400 1 720 69 75 TYR H H 9.350 0.020 1 721 69 75 TYR CA C 56.330 0.400 1 722 69 75 TYR HA H 5.170 0.020 1 723 69 75 TYR CB C 41.620 0.400 1 724 69 75 TYR HB2 H 2.660 0.020 2 725 69 75 TYR HB3 H 2.550 0.020 2 726 69 75 TYR HD1 H 6.760 0.020 1 727 69 75 TYR HE1 H 6.660 0.020 1 728 69 75 TYR HE2 H 6.660 0.020 1 729 69 75 TYR HD2 H 6.760 0.020 1 730 70 76 VAL N N 115.220 0.400 1 731 70 76 VAL H H 9.480 0.020 1 732 70 76 VAL CA C 58.730 0.400 1 733 70 76 VAL HA H 5.140 0.020 1 734 70 76 VAL CB C 35.110 0.400 1 735 70 76 VAL HB H 2.250 0.020 1 736 70 76 VAL HG1 H 0.970 0.020 2 737 70 76 VAL HG2 H 0.810 0.020 2 738 70 76 VAL CG1 C 22.230 0.400 1 739 70 76 VAL CG2 C 18.210 0.400 1 740 71 77 GLU N N 124.510 0.400 1 741 71 77 GLU H H 9.150 0.020 1 742 71 77 GLU CA C 56.930 0.400 1 743 71 77 GLU HA H 3.750 0.020 1 744 71 77 GLU CB C 29.980 0.400 1 745 71 77 GLU HB2 H 1.600 0.020 1 746 71 77 GLU HB3 H 1.600 0.020 1 747 71 77 GLU CG C 36.320 0.400 1 748 71 77 GLU HG2 H 2.050 0.020 2 749 71 77 GLU HG3 H 1.870 0.020 2 750 72 78 GLU N N 131.590 0.400 1 751 72 78 GLU H H 8.370 0.020 1 752 72 78 GLU CA C 58.800 0.400 1 753 72 78 GLU HA H 4.010 0.020 1 stop_ save_