data_5524 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Resonance Assignment and Topology of a Clostridial Repetitive Oligopeptide (CROP) Region of Toxin A from Clostridium Difficile ; _BMRB_accession_number 5524 _BMRB_flat_file_name bmr5524.str _Entry_type original _Submission_date 2002-09-10 _Accession_date 2002-09-13 _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 Rappas Mathieu . . 2 Lim Jenson . . 3 Simpson Peter . . 4 Prasannan Sunil . . 5 Fairweather Neil . . 6 Matthews Stephen . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 654 "13C chemical shifts" 484 "15N chemical shifts" 131 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2003-01-14 original author . stop_ _Original_release_date 2003-01-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Letter to the Editor: Resonance Assignment and Topology of a Clostridial Repetitive Oligopeptide (CROP) Region of Toxin A from Clostridium difficile ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rappas Mathieu . . 2 Lim Jenson . . 3 Simpson Peter . . 4 Prasannan Sunil . . 5 Fairweather Neil . . 6 Matthews Stephen . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 25 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 83 _Page_last 84 _Year 2003 _Details . loop_ _Keyword 'Clostridium Difficile' CROPs 'Toxin A' stop_ save_ ################################## # Molecular system description # ################################## save_system_TAC5 _Saveframe_category molecular_system _Mol_system_name 'Toxin A C-terminal fragment' _Abbreviation_common TAC5 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Toxin A C-terminal fragment' $TAC5 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function 'Putative glycoprotein-binding region of a bacterial toxin' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_TAC5 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Toxin A sub-unit' _Abbreviation_common TAC5 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 116 _Mol_residue_sequence ; MGANGYKTIDNKNFYFRNGL PQIGVFKGSNGFEYFAPANT DANNIEGQAIRYQNRFLHLL GKIYYFGNNSKAVTGWQTIN GKVYYFMPDTAMAAAGGLFE IDGVIYFFGVDGVKAP ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 ALA 4 ASN 5 GLY 6 TYR 7 LYS 8 THR 9 ILE 10 ASP 11 ASN 12 LYS 13 ASN 14 PHE 15 TYR 16 PHE 17 ARG 18 ASN 19 GLY 20 LEU 21 PRO 22 GLN 23 ILE 24 GLY 25 VAL 26 PHE 27 LYS 28 GLY 29 SER 30 ASN 31 GLY 32 PHE 33 GLU 34 TYR 35 PHE 36 ALA 37 PRO 38 ALA 39 ASN 40 THR 41 ASP 42 ALA 43 ASN 44 ASN 45 ILE 46 GLU 47 GLY 48 GLN 49 ALA 50 ILE 51 ARG 52 TYR 53 GLN 54 ASN 55 ARG 56 PHE 57 LEU 58 HIS 59 LEU 60 LEU 61 GLY 62 LYS 63 ILE 64 TYR 65 TYR 66 PHE 67 GLY 68 ASN 69 ASN 70 SER 71 LYS 72 ALA 73 VAL 74 THR 75 GLY 76 TRP 77 GLN 78 THR 79 ILE 80 ASN 81 GLY 82 LYS 83 VAL 84 TYR 85 TYR 86 PHE 87 MET 88 PRO 89 ASP 90 THR 91 ALA 92 MET 93 ALA 94 ALA 95 ALA 96 GLY 97 GLY 98 LEU 99 PHE 100 GLU 101 ILE 102 ASP 103 GLY 104 VAL 105 ILE 106 TYR 107 PHE 108 PHE 109 GLY 110 VAL 111 ASP 112 GLY 113 VAL 114 LYS 115 ALA 116 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-04-13 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 GB EQF33976 "cell wall binding repeat family protein [Peptoclostridium difficile CD165]" 100.00 120 100.00 100.00 1.54e-76 GB EQI36199 "cell wall binding repeat family protein [Clostridium difficile Y215]" 100.00 120 100.00 100.00 1.54e-76 REF WP_021386796 "cell wall binding repeat family protein [Peptoclostridium difficile]" 100.00 120 100.00 100.00 1.54e-76 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $TAC5 'Cl. difficile' 1496 Eubacteria . Clostridium difficile 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 $TAC5 'recombinant technology' 'E. coli' Escherichia coli BL21 plasmid pET28a 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $TAC5 . mM 0.25 0.5 '[U-13C; U-15N]' 'Sodium acetate' 10 mM . . . stop_ save_ ############################ # Computer software used # ############################ save_Aurelia _Saveframe_category software _Name AURELIA _Version 2.8.11 loop_ _Task 'Standard "strip-based" assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_The_NOESY-HSQC_used_simultaneous_detection_of_C13/N15._The_spectrometer_has_a_1 _Saveframe_category NMR_applied_experiment _Experiment_name 'The NOESY-HSQC used simultaneous detection of C13/N15. The spectrometer has a' _Sample_label $sample_1 save_ save_cryoprobe._2 _Saveframe_category NMR_applied_experiment _Experiment_name cryoprobe. _Sample_label $sample_1 save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__1_1 _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__1_2 _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__2_1 _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__2_2 _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__3_1 _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__3_2 _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__4_1 _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__4_2 _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__5_1 _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__5_2 _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__6_1 _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__6_2 _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__7_1 _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__7_2 _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__8_1 _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__8_2 _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__9_1 _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__9_2 _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__10_1 _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__10_2 _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__11_1 _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__11_2 _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.01 0.005 mM pH 5.5 0.1 n/a temperature 313 2 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation stop_ save_ save_chemical_shift_reference_2 _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 TSP C 13 'methyl protons' ppm 0.00 internal indirect . internal . 0.25144953000 $entry_citation $entry_citation TSP H 1 'methyl protons' ppm 0.00 internal direct . internal . . $entry_citation $entry_citation TSP N 15 'methyl protons' ppm 0.00 internal indirect . internal . 0.10132911800 $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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details ; Only backbone and C/H beta assignments have been uploaded. Further sidechain assignments are being checked and will be added in the near future. 86 THR C C 171.670 0.2 1 ; loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference_2 _Mol_system_component_name 'Toxin A C-terminal fragment' _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 MET CA C 55.770 . 1 2 . 1 MET HA H 4.270 . 1 3 . 1 MET CB C 32.320 . 1 4 . 1 MET HB3 H 1.880 . 1 5 . 1 MET HB2 H 1.880 . 1 6 . 1 MET C C 176.720 . 1 7 . 2 GLY N N 109.530 . 1 8 . 2 GLY H H 8.290 . 1 9 . 2 GLY CA C 44.740 . 1 10 . 2 GLY HA3 H 3.760 . 2 11 . 2 GLY HA2 H 3.590 . 2 12 . 2 GLY C C 173.650 . 1 13 . 3 ALA N N 121.930 . 1 14 . 3 ALA H H 7.810 . 1 15 . 3 ALA CA C 52.440 . 1 16 . 3 ALA HA H 4.020 . 1 17 . 3 ALA CB C 19.250 . 1 18 . 3 ALA HB H 0.830 . 1 19 . 3 ALA C C 176.400 . 1 20 . 4 ASN N N 117.040 . 1 21 . 4 ASN H H 8.080 . 1 22 . 4 ASN CA C 52.380 . 1 23 . 4 ASN HA H 4.740 . 1 24 . 4 ASN CB C 42.850 . 1 25 . 4 ASN HB3 H 2.540 . 1 26 . 4 ASN HB2 H 2.540 . 1 27 . 4 ASN ND2 N 116.500 . 1 28 . 4 ASN HD21 H 7.100 . 2 29 . 4 ASN HD22 H 7.580 . 2 30 . 4 ASN C C 175.060 . 1 31 . 5 GLY N N 109.590 . 1 32 . 5 GLY H H 8.710 . 1 33 . 5 GLY CA C 43.380 . 1 34 . 5 GLY HA3 H 4.170 . 2 35 . 5 GLY HA2 H 2.860 . 2 36 . 5 GLY C C 173.160 . 1 37 . 6 TYR N N 121.930 . 1 38 . 6 TYR H H 8.420 . 1 39 . 6 TYR CA C 57.600 . 1 40 . 6 TYR HA H 4.940 . 1 41 . 6 TYR CB C 39.370 . 1 42 . 6 TYR HB3 H 3.060 . 2 43 . 6 TYR HB2 H 2.980 . 2 44 . 6 TYR CD1 C 132.470 . 1 45 . 6 TYR HD1 H 7.260 . 1 46 . 6 TYR CE1 C 117.970 . 1 47 . 6 TYR HE1 H 7.050 . 1 48 . 6 TYR CE2 C 117.970 . 1 49 . 6 TYR HE2 H 7.050 . 1 50 . 6 TYR CD2 C 132.470 . 1 51 . 6 TYR HD2 H 7.260 . 1 52 . 6 TYR C C 176.430 . 1 53 . 7 LYS N N 128.860 . 1 54 . 7 LYS H H 8.920 . 1 55 . 7 LYS CA C 54.570 . 1 56 . 7 LYS HA H 4.560 . 1 57 . 7 LYS CB C 36.950 . 1 58 . 7 LYS HB3 H 1.570 . 2 59 . 7 LYS HB2 H 1.530 . 2 60 . 7 LYS CG C 23.140 . 1 61 . 7 LYS HG3 H 1.180 . 2 62 . 7 LYS HG2 H 0.990 . 2 63 . 7 LYS CD C 27.140 . 1 64 . 7 LYS HD3 H 1.390 . 2 65 . 7 LYS HD2 H 1.270 . 2 66 . 7 LYS CE C 40.910 . 1 67 . 7 LYS HE3 H 2.500 . 2 68 . 7 LYS HE2 H 2.580 . 2 69 . 7 LYS C C 174.410 . 1 70 . 8 THR N N 120.130 . 1 71 . 8 THR H H 8.350 . 1 72 . 8 THR CA C 61.310 . 1 73 . 8 THR HA H 5.280 . 1 74 . 8 THR CB C 69.630 . 1 75 . 8 THR HB H 3.790 . 1 76 . 8 THR CG2 C 20.460 . 1 77 . 8 THR HG2 H 1.120 . 1 78 . 8 THR C C 175.060 . 1 79 . 9 ILE N N 128.350 . 1 80 . 9 ILE H H 9.540 . 1 81 . 9 ILE CA C 60.170 . 1 82 . 9 ILE HA H 4.230 . 1 83 . 9 ILE CB C 40.500 . 1 84 . 9 ILE HB H 1.760 . 1 85 . 9 ILE CG1 C 26.660 . 2 86 . 9 ILE HG13 H 1.380 . 1 87 . 9 ILE HG12 H 0.970 . 1 88 . 9 ILE CD1 C 11.970 . 1 89 . 9 ILE HD1 H 0.600 . 1 90 . 9 ILE CG2 C 15.680 . 1 91 . 9 ILE HG2 H 0.800 . 1 92 . 9 ILE C C 176.130 . 1 93 . 10 ASP N N 128.860 . 1 94 . 10 ASP H H 9.300 . 1 95 . 10 ASP CA C 55.630 . 1 96 . 10 ASP HA H 4.220 . 1 97 . 10 ASP CB C 39.140 . 1 98 . 10 ASP HB3 H 2.930 . 2 99 . 10 ASP HB2 H 2.600 . 2 100 . 10 ASP C C 176.160 . 1 101 . 11 ASN N N 109.100 . 1 102 . 11 ASN H H 8.570 . 1 103 . 11 ASN CA C 54.650 . 1 104 . 11 ASN HA H 4.080 . 1 105 . 11 ASN CB C 37.630 . 1 106 . 11 ASN HB3 H 2.980 . 1 107 . 11 ASN HB2 H 2.980 . 1 108 . 11 ASN ND2 N 112.900 . 1 109 . 11 ASN HD21 H 6.870 . 2 110 . 11 ASN HD22 H 7.510 . 2 111 . 11 ASN C C 173.800 . 1 112 . 12 LYS N N 120.400 . 1 113 . 12 LYS H H 7.910 . 1 114 . 12 LYS CA C 54.800 . 1 115 . 12 LYS HA H 4.400 . 1 116 . 12 LYS CB C 35.670 . 1 117 . 12 LYS HB3 H 2.070 . 2 118 . 12 LYS HB2 H 1.320 . 2 119 . 12 LYS CD C 27.920 . 1 120 . 12 LYS HD3 H 1.690 . 1 121 . 12 LYS HD2 H 1.690 . 1 122 . 12 LYS CE C 41.690 . 1 123 . 12 LYS HE3 H 3.090 . 1 124 . 12 LYS HE2 H 3.090 . 1 125 . 12 LYS C C 173.790 . 1 126 . 13 ASN N N 119.620 . 1 127 . 13 ASN H H 8.690 . 1 128 . 13 ASN CA C 52.610 . 1 129 . 13 ASN HA H 5.460 . 1 130 . 13 ASN CB C 40.730 . 1 131 . 13 ASN HB3 H 2.540 . 1 132 . 13 ASN HB2 H 2.540 . 1 133 . 13 ASN ND2 N 115.000 . 1 134 . 13 ASN HD21 H 6.490 . 2 135 . 13 ASN HD22 H 7.870 . 2 136 . 13 ASN C C 173.000 . 1 137 . 14 PHE N N 118.330 . 1 138 . 14 PHE H H 8.660 . 1 139 . 14 PHE CA C 56.620 . 1 140 . 14 PHE HA H 4.940 . 1 141 . 14 PHE CB C 45.500 . 1 142 . 14 PHE HB3 H 2.490 . 2 143 . 14 PHE HB2 H 2.300 . 2 144 . 14 PHE CD1 C 129.170 . 1 145 . 14 PHE HD1 H 6.680 . 1 146 . 14 PHE CE1 C 129.870 . 1 147 . 14 PHE HE1 H 6.880 . 1 148 . 14 PHE CE2 C 129.870 . 1 149 . 14 PHE HE2 H 6.880 . 1 150 . 14 PHE CD2 C 129.170 . 1 151 . 14 PHE HD2 H 6.680 . 1 152 . 14 PHE C C 174.530 . 1 153 . 15 TYR N N 124.750 . 1 154 . 15 TYR H H 10.150 . 1 155 . 15 TYR CA C 57.450 . 1 156 . 15 TYR HA H 4.230 . 1 157 . 15 TYR CB C 38.540 . 1 158 . 15 TYR HB3 H 1.960 . 2 159 . 15 TYR HB2 H 0.890 . 2 160 . 15 TYR CD1 C 130.870 . 1 161 . 15 TYR HD1 H 6.060 . 1 162 . 15 TYR CE1 C 117.270 . 1 163 . 15 TYR HE1 H 6.500 . 1 164 . 15 TYR CE2 C 117.270 . 1 165 . 15 TYR HE2 H 6.500 . 1 166 . 15 TYR CD2 C 130.870 . 1 167 . 15 TYR HD2 H 6.060 . 1 168 . 15 TYR C C 174.580 . 1 169 . 16 PHE N N 125.010 . 1 170 . 16 PHE H H 8.260 . 1 171 . 16 PHE CA C 57.370 . 1 172 . 16 PHE HA H 4.590 . 1 173 . 16 PHE CB C 41.190 . 1 174 . 16 PHE HB3 H 2.570 . 2 175 . 16 PHE HB2 H 2.500 . 2 176 . 16 PHE CD1 C 129.370 . 1 177 . 16 PHE HD1 H 6.690 . 1 178 . 16 PHE CE1 C 129.770 . 1 179 . 16 PHE HE1 H 6.870 . 1 180 . 16 PHE CE2 C 129.770 . 1 181 . 16 PHE HE2 H 6.870 . 1 182 . 16 PHE CD2 C 129.370 . 1 183 . 16 PHE HD2 H 6.690 . 1 184 . 16 PHE C C 177.730 . 1 185 . 17 ARG N N 120.380 . 1 186 . 17 ARG H H 8.660 . 1 187 . 17 ARG CA C 55.860 . 1 188 . 17 ARG HA H 4.700 . 1 189 . 17 ARG CB C 32.490 . 1 190 . 17 ARG HB3 H 1.740 . 2 191 . 17 ARG HB2 H 1.470 . 2 192 . 17 ARG CG C 26.930 . 1 193 . 17 ARG HG3 H 1.580 . 2 194 . 17 ARG HG2 H 1.450 . 2 195 . 17 ARG CD C 42.970 . 1 196 . 17 ARG HD3 H 3.160 . 1 197 . 17 ARG HD2 H 3.160 . 1 198 . 17 ARG NE N 84.230 . 1 199 . 17 ARG HE H 7.150 . 1 200 . 17 ARG C C 176.190 . 1 201 . 18 ASN N N 126.810 . 1 202 . 18 ASN H H 9.410 . 1 203 . 18 ASN CA C 53.820 . 1 204 . 18 ASN HA H 4.200 . 1 205 . 18 ASN CB C 37.320 . 1 206 . 18 ASN HB3 H 3.050 . 2 207 . 18 ASN HB2 H 2.750 . 2 208 . 18 ASN ND2 N 112.600 . 1 209 . 18 ASN HD21 H 6.900 . 2 210 . 18 ASN HD22 H 7.600 . 2 211 . 18 ASN C C 175.250 . 1 212 . 19 GLY N N 102.140 . 1 213 . 19 GLY H H 9.090 . 1 214 . 19 GLY CA C 45.570 . 1 215 . 19 GLY HA3 H 4.210 . 2 216 . 19 GLY HA2 H 3.580 . 2 217 . 19 GLY C C 173.500 . 1 218 . 20 LEU N N 120.640 . 1 219 . 20 LEU H H 7.750 . 1 220 . 20 LEU CA C 50.860 . 1 221 . 20 LEU HA H 5.000 . 1 222 . 20 LEU CB C 43.300 . 1 223 . 20 LEU HB3 H 1.560 . 2 224 . 20 LEU HB2 H 1.390 . 2 225 . 20 LEU CG C 25.670 . 1 226 . 20 LEU HG H 1.560 . 1 227 . 20 LEU CD1 C 21.970 . 1 228 . 20 LEU HD1 H 0.860 . 2 229 . 20 LEU CD2 C 23.970 . 1 230 . 20 LEU HD2 H 0.920 . 2 231 . 20 LEU C C 175.390 . 1 232 . 21 PRO CA C 62.820 . 1 233 . 21 PRO HA H 3.800 . 1 234 . 21 PRO CB C 32.330 . 1 235 . 21 PRO HB3 H 2.050 . 2 236 . 21 PRO HB2 H 1.850 . 2 237 . 21 PRO CG C 26.160 . 1 238 . 21 PRO HG3 H 1.930 . 2 239 . 21 PRO HG2 H 1.420 . 2 240 . 21 PRO CD C 50.480 . 1 241 . 21 PRO HD3 H 3.550 . 1 242 . 21 PRO HD2 H 3.550 . 1 243 . 21 PRO C C 176.100 . 1 244 . 22 GLN N N 122.440 . 1 245 . 22 GLN H H 8.690 . 1 246 . 22 GLN CA C 53.140 . 1 247 . 22 GLN HA H 4.430 . 1 248 . 22 GLN CB C 32.110 . 1 249 . 22 GLN HB3 H 2.060 . 2 250 . 22 GLN HB2 H 1.640 . 2 251 . 22 GLN NE2 N 116.900 . 1 252 . 22 GLN HE21 H 6.940 . 2 253 . 22 GLN HE22 H 7.170 . 2 254 . 22 GLN C C 174.920 . 1 255 . 23 ILE N N 118.840 . 1 256 . 23 ILE H H 8.110 . 1 257 . 23 ILE CA C 58.280 . 1 258 . 23 ILE HA H 4.650 . 1 259 . 23 ILE CB C 38.920 . 1 260 . 23 ILE HB H 1.820 . 1 261 . 23 ILE CG1 C 27.450 . 2 262 . 23 ILE HG13 H 1.390 . 1 263 . 23 ILE HG12 H 1.100 . 1 264 . 23 ILE CD1 C 12.380 . 1 265 . 23 ILE HD1 H 0.710 . 1 266 . 23 ILE CG2 C 17.100 . 1 267 . 23 ILE HG2 H 0.990 . 1 268 . 23 ILE C C 176.890 . 1 269 . 24 GLY N N 114.220 . 1 270 . 24 GLY H H 9.650 . 1 271 . 24 GLY CA C 43.980 . 1 272 . 24 GLY HA3 H 4.150 . 2 273 . 24 GLY HA2 H 3.440 . 2 274 . 24 GLY C C 170.480 . 1 275 . 25 VAL N N 121.410 . 1 276 . 25 VAL H H 7.470 . 1 277 . 25 VAL CA C 60.480 . 1 278 . 25 VAL HA H 5.090 . 1 279 . 25 VAL CB C 31.880 . 1 280 . 25 VAL HB H 1.080 . 1 281 . 25 VAL CG2 C 19.290 . 1 282 . 25 VAL HG2 H 0.360 . 2 283 . 25 VAL CG1 C 19.290 . 1 284 . 25 VAL HG1 H -0.290 . 2 285 . 25 VAL C C 175.650 . 1 286 . 26 PHE N N 121.930 . 1 287 . 26 PHE H H 8.080 . 1 288 . 26 PHE CA C 55.330 . 1 289 . 26 PHE HA H 4.990 . 1 290 . 26 PHE CB C 42.320 . 1 291 . 26 PHE HB3 H 2.020 . 1 292 . 26 PHE HB2 H 2.020 . 1 293 . 26 PHE CD1 C 131.370 . 1 294 . 26 PHE HD1 H 6.860 . 1 295 . 26 PHE CD2 C 131.370 . 1 296 . 26 PHE HD2 H 6.860 . 1 297 . 26 PHE C C 174.120 . 1 298 . 27 LYS N N 122.950 . 1 299 . 27 LYS H H 8.770 . 1 300 . 27 LYS CA C 56.160 . 1 301 . 27 LYS HA H 3.680 . 1 302 . 27 LYS CB C 31.880 . 1 303 . 27 LYS HB3 H 1.490 . 2 304 . 27 LYS HB2 H 0.630 . 2 305 . 27 LYS CG C 23.770 . 1 306 . 27 LYS HG3 H 0.980 . 2 307 . 27 LYS HG2 H 0.250 . 2 308 . 27 LYS CD C 27.970 . 1 309 . 27 LYS HD3 H 1.230 . 1 310 . 27 LYS HD2 H 1.230 . 1 311 . 27 LYS CE C 40.910 . 1 312 . 27 LYS HE3 H 2.700 . 1 313 . 27 LYS HE2 H 2.700 . 1 314 . 27 LYS C C 176.300 . 1 315 . 28 GLY N N 114.990 . 1 316 . 28 GLY H H 7.640 . 1 317 . 28 GLY CA C 43.750 . 1 318 . 28 GLY HA3 H 4.170 . 2 319 . 28 GLY HA2 H 3.180 . 2 320 . 28 GLY C C 175.150 . 1 321 . 29 SER N N 114.730 . 1 322 . 29 SER H H 6.260 . 1 323 . 29 SER CA C 59.790 . 1 324 . 29 SER HA H 4.050 . 1 325 . 29 SER CB C 62.520 . 1 326 . 29 SER HB3 H 3.840 . 2 327 . 29 SER HB2 H 3.710 . 2 328 . 29 SER C C 172.990 . 1 329 . 30 ASN N N 118.590 . 1 330 . 30 ASN H H 8.680 . 1 331 . 30 ASN CA C 52.080 . 1 332 . 30 ASN HA H 4.900 . 1 333 . 30 ASN CB C 39.600 . 1 334 . 30 ASN HB3 H 2.820 . 2 335 . 30 ASN HB2 H 2.380 . 2 336 . 30 ASN ND2 N 114.500 . 1 337 . 30 ASN HD21 H 6.940 . 2 338 . 30 ASN HD22 H 7.640 . 2 339 . 30 ASN C C 174.530 . 1 340 . 31 GLY N N 104.970 . 1 341 . 31 GLY H H 7.280 . 1 342 . 31 GLY CA C 43.300 . 1 343 . 31 GLY HA3 H 4.430 . 2 344 . 31 GLY HA2 H 3.440 . 2 345 . 31 GLY C C 174.940 . 1 346 . 32 PHE N N 121.670 . 1 347 . 32 PHE H H 9.380 . 1 348 . 32 PHE CA C 58.810 . 1 349 . 32 PHE HA H 4.770 . 1 350 . 32 PHE CB C 40.280 . 1 351 . 32 PHE HB3 H 2.710 . 2 352 . 32 PHE HB2 H 2.290 . 2 353 . 32 PHE CD1 C 130.470 . 1 354 . 32 PHE HD1 H 6.900 . 1 355 . 32 PHE CE1 C 130.770 . 1 356 . 32 PHE HE1 H 7.260 . 1 357 . 32 PHE CE2 C 130.770 . 1 358 . 32 PHE HE2 H 7.260 . 1 359 . 32 PHE CD2 C 130.470 . 1 360 . 32 PHE HD2 H 6.900 . 1 361 . 32 PHE C C 175.510 . 1 362 . 33 GLU N N 121.670 . 1 363 . 33 GLU H H 8.270 . 1 364 . 33 GLU CA C 54.570 . 1 365 . 33 GLU HA H 4.790 . 1 366 . 33 GLU CB C 32.860 . 1 367 . 33 GLU HB3 H 1.590 . 1 368 . 33 GLU HB2 H 1.590 . 1 369 . 33 GLU C C 173.000 . 1 370 . 34 TYR N N 119.870 . 1 371 . 34 TYR H H 8.750 . 1 372 . 34 TYR CA C 53.070 . 1 373 . 34 TYR HA H 4.880 . 1 374 . 34 TYR CB C 35.970 . 1 375 . 34 TYR HB3 H 2.310 . 2 376 . 34 TYR HB2 H 2.020 . 2 377 . 34 TYR CD1 C 129.670 . 1 378 . 34 TYR HD1 H 5.950 . 1 379 . 34 TYR CE1 C 116.570 . 1 380 . 34 TYR HE1 H 6.130 . 1 381 . 34 TYR CE2 C 116.570 . 1 382 . 34 TYR HE2 H 6.130 . 1 383 . 34 TYR CD2 C 129.670 . 1 384 . 34 TYR HD2 H 5.950 . 1 385 . 34 TYR C C 172.970 . 1 386 . 35 PHE N N 129.130 . 1 387 . 35 PHE H H 8.820 . 1 388 . 35 PHE CA C 57.770 . 1 389 . 35 PHE HA H 3.880 . 1 390 . 35 PHE CB C 36.870 . 1 391 . 35 PHE HB3 H 3.400 . 2 392 . 35 PHE HB2 H 3.230 . 2 393 . 35 PHE CD1 C 133.270 . 1 394 . 35 PHE HD1 H 7.840 . 1 395 . 35 PHE CD2 C 133.270 . 1 396 . 35 PHE HD2 H 7.840 . 1 397 . 35 PHE C C 174.720 . 1 398 . 36 ALA N N 125.270 . 1 399 . 36 ALA H H 7.110 . 1 400 . 36 ALA CA C 51.020 . 1 401 . 36 ALA HA H 4.230 . 1 402 . 36 ALA CB C 20.000 . 1 403 . 36 ALA HB H 0.440 . 1 404 . 36 ALA C C 175.630 . 1 405 . 37 PRO CA C 61.910 . 1 406 . 37 PRO HA H 4.290 . 1 407 . 37 PRO CB C 31.880 . 1 408 . 37 PRO HB3 H 2.470 . 2 409 . 37 PRO HB2 H 1.630 . 2 410 . 37 PRO CG C 26.930 . 1 411 . 37 PRO HG3 H 2.100 . 2 412 . 37 PRO HG2 H 2.000 . 2 413 . 37 PRO CD C 50.330 . 1 414 . 37 PRO HD3 H 3.680 . 2 415 . 37 PRO HD2 H 3.500 . 2 416 . 37 PRO C C 178.190 . 1 417 . 38 ALA N N 127.580 . 1 418 . 38 ALA H H 9.360 . 1 419 . 38 ALA CA C 52.610 . 1 420 . 38 ALA HA H 3.890 . 1 421 . 38 ALA CB C 18.790 . 1 422 . 38 ALA HB H 1.400 . 1 423 . 38 ALA C C 177.540 . 1 424 . 39 ASN N N 113.700 . 1 425 . 39 ASN H H 8.720 . 1 426 . 39 ASN CA C 54.650 . 1 427 . 39 ASN HA H 4.030 . 1 428 . 39 ASN CB C 36.490 . 1 429 . 39 ASN HB3 H 3.030 . 2 430 . 39 ASN HB2 H 2.870 . 2 431 . 39 ASN ND2 N 111.800 . 1 432 . 39 ASN HD21 H 6.790 . 2 433 . 39 ASN HD22 H 7.510 . 2 434 . 39 ASN C C 174.840 . 1 435 . 40 THR N N 118.840 . 1 436 . 40 THR H H 9.090 . 1 437 . 40 THR CA C 66.150 . 1 438 . 40 THR HA H 4.020 . 1 439 . 40 THR CB C 67.960 . 1 440 . 40 THR HB H 3.800 . 1 441 . 40 THR CG2 C 20.270 . 1 442 . 40 THR HG2 H 1.130 . 1 443 . 40 THR C C 175.330 . 1 444 . 41 ASP N N 120.640 . 1 445 . 41 ASP H H 8.790 . 1 446 . 41 ASP CA C 54.350 . 1 447 . 41 ASP HA H 4.650 . 1 448 . 41 ASP CB C 45.350 . 1 449 . 41 ASP HB3 H 2.510 . 2 450 . 41 ASP HB2 H 2.380 . 2 451 . 41 ASP C C 174.690 . 1 452 . 42 ALA N N 127.580 . 1 453 . 42 ALA H H 8.760 . 1 454 . 42 ALA CA C 52.750 . 1 455 . 42 ALA HA H 3.880 . 1 456 . 42 ALA CB C 16.670 . 1 457 . 42 ALA HB H 1.290 . 1 458 . 42 ALA C C 176.900 . 1 459 . 43 ASN N N 112.160 . 1 460 . 43 ASN H H 8.900 . 1 461 . 43 ASN CA C 53.440 . 1 462 . 43 ASN HA H 4.650 . 1 463 . 43 ASN CB C 37.180 . 1 464 . 43 ASN HB3 H 2.990 . 2 465 . 43 ASN HB2 H 2.750 . 2 466 . 43 ASN ND2 N 111.610 . 1 467 . 43 ASN HD21 H 6.790 . 2 468 . 43 ASN HD22 H 7.420 . 2 469 . 43 ASN C C 175.830 . 1 470 . 44 ASN N N 114.470 . 1 471 . 44 ASN H H 7.760 . 1 472 . 44 ASN CA C 55.410 . 1 473 . 44 ASN HA H 4.330 . 1 474 . 44 ASN CB C 38.230 . 1 475 . 44 ASN HB3 H 2.960 . 2 476 . 44 ASN HB2 H 2.250 . 2 477 . 44 ASN ND2 N 119.700 . 1 478 . 44 ASN HD21 H 6.800 . 1 479 . 44 ASN HD22 H 6.800 . 1 480 . 44 ASN C C 175.450 . 1 481 . 45 ILE N N 120.130 . 1 482 . 45 ILE H H 8.130 . 1 483 . 45 ILE CA C 60.020 . 1 484 . 45 ILE HA H 4.310 . 1 485 . 45 ILE CB C 39.070 . 1 486 . 45 ILE HB H 2.050 . 1 487 . 45 ILE CG1 C 26.930 . 2 488 . 45 ILE HG13 H 1.700 . 1 489 . 45 ILE HG12 H 1.470 . 1 490 . 45 ILE CD1 C 12.470 . 1 491 . 45 ILE HD1 H 1.040 . 1 492 . 45 ILE CG2 C 16.570 . 1 493 . 45 ILE HG2 H 1.210 . 1 494 . 45 ILE C C 176.810 . 1 495 . 46 GLU N N 126.550 . 1 496 . 46 GLU H H 8.860 . 1 497 . 46 GLU CA C 58.810 . 1 498 . 46 GLU HA H 3.930 . 1 499 . 46 GLU CB C 29.530 . 1 500 . 46 GLU HB3 H 2.140 . 2 501 . 46 GLU HB2 H 1.980 . 2 502 . 46 GLU HG3 H 2.130 . 2 503 . 46 GLU HG2 H 1.990 . 2 504 . 46 GLU C C 176.300 . 1 505 . 47 GLY N N 114.990 . 1 506 . 47 GLY H H 8.980 . 1 507 . 47 GLY CA C 44.510 . 1 508 . 47 GLY HA3 H 4.240 . 2 509 . 47 GLY HA2 H 3.190 . 2 510 . 47 GLY C C 173.560 . 1 511 . 48 GLN N N 122.440 . 1 512 . 48 GLN H H 8.150 . 1 513 . 48 GLN CA C 53.880 . 1 514 . 48 GLN HA H 3.790 . 1 515 . 48 GLN CB C 30.670 . 1 516 . 48 GLN HB3 H 1.930 . 2 517 . 48 GLN HB2 H 1.750 . 2 518 . 48 GLN CG C 31.570 . 1 519 . 48 GLN HG3 H 2.550 . 1 520 . 48 GLN HG2 H 2.550 . 1 521 . 48 GLN NE2 N 111.200 . 1 522 . 48 GLN HE21 H 7.040 . 2 523 . 48 GLN HE22 H 7.300 . 2 524 . 48 GLN C C 175.870 . 1 525 . 49 ALA N N 126.550 . 1 526 . 49 ALA H H 8.360 . 1 527 . 49 ALA CA C 51.470 . 1 528 . 49 ALA HA H 4.680 . 1 529 . 49 ALA CB C 18.790 . 1 530 . 49 ALA HB H 0.820 . 1 531 . 49 ALA C C 180.520 . 1 532 . 50 ILE N N 114.730 . 1 533 . 50 ILE H H 7.540 . 1 534 . 50 ILE CA C 59.340 . 1 535 . 50 ILE HA H 4.590 . 1 536 . 50 ILE CB C 42.020 . 1 537 . 50 ILE HB H 1.930 . 1 538 . 50 ILE HG12 H 0.980 . 1 539 . 50 ILE CD1 C 14.770 . 1 540 . 50 ILE HD1 H 0.520 . 1 541 . 50 ILE CG2 C 16.570 . 1 542 . 50 ILE HG2 H 0.730 . 1 543 . 50 ILE C C 176.050 . 1 544 . 51 ARG N N 121.930 . 1 545 . 51 ARG H H 8.050 . 1 546 . 51 ARG CA C 55.630 . 1 547 . 51 ARG HA H 4.130 . 1 548 . 51 ARG CB C 30.060 . 1 549 . 51 ARG HB3 H 1.650 . 1 550 . 51 ARG HB2 H 1.650 . 1 551 . 51 ARG CG C 26.160 . 1 552 . 51 ARG HG3 H 1.500 . 2 553 . 51 ARG HG2 H 1.360 . 2 554 . 51 ARG CD C 41.970 . 1 555 . 51 ARG HD3 H 3.110 . 1 556 . 51 ARG HD2 H 3.110 . 1 557 . 51 ARG NE N 84.790 . 1 558 . 51 ARG HE H 7.320 . 1 559 . 51 ARG NH2 N 71.530 . 2 560 . 51 ARG HH21 H 6.670 . 1 561 . 51 ARG C C 176.170 . 1 562 . 52 TYR N N 128.610 . 1 563 . 52 TYR H H 8.440 . 1 564 . 52 TYR CA C 60.170 . 1 565 . 52 TYR HA H 3.880 . 1 566 . 52 TYR CB C 37.780 . 1 567 . 52 TYR HB3 H 2.520 . 2 568 . 52 TYR HB2 H 2.390 . 2 569 . 52 TYR CD1 C 131.770 . 1 570 . 52 TYR HD1 H 6.580 . 1 571 . 52 TYR CE1 C 116.970 . 1 572 . 52 TYR HE1 H 6.380 . 1 573 . 52 TYR CE2 C 116.970 . 1 574 . 52 TYR HE2 H 6.380 . 1 575 . 52 TYR CD2 C 131.770 . 1 576 . 52 TYR HD2 H 6.580 . 1 577 . 52 TYR C C 172.390 . 1 578 . 53 GLN N N 119.870 . 1 579 . 53 GLN H H 7.810 . 1 580 . 53 GLN CA C 54.570 . 1 581 . 53 GLN HA H 4.590 . 1 582 . 53 GLN CB C 33.090 . 1 583 . 53 GLN HB3 H 1.750 . 1 584 . 53 GLN HB2 H 1.750 . 1 585 . 53 GLN C C 175.160 . 1 586 . 54 ASN N N 122.440 . 1 587 . 54 ASN H H 7.250 . 1 588 . 54 ASN CA C 53.820 . 1 589 . 54 ASN HA H 4.400 . 1 590 . 54 ASN CB C 36.720 . 1 591 . 54 ASN HB3 H 2.750 . 2 592 . 54 ASN HB2 H 2.630 . 2 593 . 54 ASN ND2 N 114.650 . 1 594 . 54 ASN HD21 H 7.280 . 2 595 . 54 ASN HD22 H 7.520 . 2 596 . 54 ASN C C 174.570 . 1 597 . 55 ARG N N 113.960 . 1 598 . 55 ARG H H 7.380 . 1 599 . 55 ARG CA C 54.650 . 1 600 . 55 ARG HA H 4.550 . 1 601 . 55 ARG CB C 34.450 . 1 602 . 55 ARG HB3 H 1.690 . 2 603 . 55 ARG HB2 H 1.240 . 2 604 . 55 ARG CG C 24.860 . 1 605 . 55 ARG HG3 H 1.220 . 2 606 . 55 ARG HG2 H 1.050 . 2 607 . 55 ARG CD C 42.970 . 1 608 . 55 ARG HD3 H 2.390 . 2 609 . 55 ARG HD2 H 1.990 . 2 610 . 55 ARG NE N 85.070 . 1 611 . 55 ARG HE H 6.610 . 1 612 . 55 ARG NH2 N 71.620 . 2 613 . 55 ARG HH21 H 6.480 . 1 614 . 55 ARG C C 175.360 . 1 615 . 56 PHE N N 118.070 . 1 616 . 56 PHE H H 8.680 . 1 617 . 56 PHE CA C 58.430 . 1 618 . 56 PHE HA H 5.270 . 1 619 . 56 PHE CB C 39.640 . 1 620 . 56 PHE HB3 H 3.100 . 2 621 . 56 PHE HB2 H 2.860 . 2 622 . 56 PHE CD1 C 131.270 . 1 623 . 56 PHE HD1 H 7.510 . 1 624 . 56 PHE HE1 H 6.980 . 1 625 . 56 PHE HE2 H 6.980 . 1 626 . 56 PHE CD2 C 131.270 . 1 627 . 56 PHE HD2 H 7.510 . 1 628 . 56 PHE C C 177.490 . 1 629 . 57 LEU N N 125.520 . 1 630 . 57 LEU H H 9.440 . 1 631 . 57 LEU CA C 54.650 . 1 632 . 57 LEU HA H 4.650 . 1 633 . 57 LEU CB C 45.800 . 1 634 . 57 LEU HB3 H 1.620 . 2 635 . 57 LEU HB2 H 0.980 . 2 636 . 57 LEU CG C 26.440 . 1 637 . 57 LEU HG H 0.930 . 1 638 . 57 LEU CD1 C 20.270 . 1 639 . 57 LEU HD1 H 0.330 . 2 640 . 57 LEU CD2 C 23.840 . 1 641 . 57 LEU HD2 H -0.670 . 2 642 . 57 LEU C C 174.120 . 1 643 . 58 HIS N N 126.290 . 1 644 . 58 HIS H H 8.750 . 1 645 . 58 HIS CA C 54.120 . 1 646 . 58 HIS HA H 5.430 . 1 647 . 58 HIS CB C 29.460 . 1 648 . 58 HIS HB3 H 3.120 . 1 649 . 58 HIS HB2 H 3.120 . 1 650 . 58 HIS CD2 C 117.970 . 1 651 . 58 HIS HD2 H 7.090 . 3 652 . 58 HIS C C 174.330 . 1 653 . 59 LEU N N 125.520 . 1 654 . 59 LEU H H 8.660 . 1 655 . 59 LEU CA C 53.970 . 1 656 . 59 LEU HA H 4.700 . 1 657 . 59 LEU CB C 44.820 . 1 658 . 59 LEU HB3 H 1.680 . 2 659 . 59 LEU HB2 H 1.170 . 2 660 . 59 LEU CG C 26.470 . 1 661 . 59 LEU HG H 1.420 . 1 662 . 59 LEU CD1 C 23.320 . 1 663 . 59 LEU HD1 H 0.920 . 2 664 . 59 LEU CD2 C 25.370 . 1 665 . 59 LEU HD2 H 0.790 . 2 666 . 59 LEU C C 176.000 . 1 667 . 60 LEU N N 128.350 . 1 668 . 60 LEU H H 9.680 . 1 669 . 60 LEU CA C 55.480 . 1 670 . 60 LEU HA H 3.990 . 1 671 . 60 LEU CB C 39.360 . 1 672 . 60 LEU HB3 H 1.790 . 1 673 . 60 LEU HB2 H 1.790 . 1 674 . 60 LEU CG C 25.970 . 1 675 . 60 LEU HG H 1.610 . 1 676 . 60 LEU CD1 C 24.270 . 1 677 . 60 LEU HD1 H 0.990 . 2 678 . 60 LEU CD2 C 21.670 . 1 679 . 60 LEU HD2 H 0.940 . 2 680 . 60 LEU C C 177.010 . 1 681 . 61 GLY N N 104.710 . 1 682 . 61 GLY H H 8.590 . 1 683 . 61 GLY CA C 45.190 . 1 684 . 61 GLY HA3 H 4.170 . 2 685 . 61 GLY HA2 H 3.640 . 2 686 . 61 GLY C C 174.330 . 1 687 . 62 LYS N N 120.900 . 1 688 . 62 LYS H H 7.970 . 1 689 . 62 LYS CA C 53.590 . 1 690 . 62 LYS HA H 4.440 . 1 691 . 62 LYS CB C 33.920 . 1 692 . 62 LYS HB3 H 1.990 . 2 693 . 62 LYS HB2 H 1.370 . 2 694 . 62 LYS CG C 23.870 . 1 695 . 62 LYS HG3 H 1.470 . 1 696 . 62 LYS HG2 H 1.470 . 1 697 . 62 LYS CD C 27.470 . 1 698 . 62 LYS HD3 H 1.730 . 1 699 . 62 LYS HD2 H 1.730 . 1 700 . 62 LYS CE C 41.970 . 1 701 . 62 LYS HE3 H 3.080 . 1 702 . 62 LYS HE2 H 3.080 . 1 703 . 62 LYS C C 175.270 . 1 704 . 63 ILE N N 122.700 . 1 705 . 63 ILE H H 8.540 . 1 706 . 63 ILE CA C 60.920 . 1 707 . 63 ILE HA H 4.490 . 1 708 . 63 ILE CB C 40.120 . 1 709 . 63 ILE HB H 1.490 . 1 710 . 63 ILE CG1 C 27.450 . 2 711 . 63 ILE HG13 H 1.380 . 1 712 . 63 ILE HG12 H 0.440 . 1 713 . 63 ILE CD1 C 12.470 . 1 714 . 63 ILE HD1 H 0.610 . 1 715 . 63 ILE CG2 C 16.570 . 1 716 . 63 ILE HG2 H 0.790 . 1 717 . 63 ILE C C 173.270 . 1 718 . 64 TYR N N 122.950 . 1 719 . 64 TYR H H 8.870 . 1 720 . 64 TYR CA C 55.030 . 1 721 . 64 TYR HA H 4.830 . 1 722 . 64 TYR CB C 42.770 . 1 723 . 64 TYR HB3 H 2.690 . 2 724 . 64 TYR HB2 H 2.520 . 2 725 . 64 TYR C C 175.130 . 1 726 . 65 TYR N N 122.180 . 1 727 . 65 TYR H H 9.020 . 1 728 . 65 TYR CA C 58.510 . 1 729 . 65 TYR HA H 4.430 . 1 730 . 65 TYR CB C 40.500 . 1 731 . 65 TYR HB3 H 1.770 . 2 732 . 65 TYR HB2 H 1.510 . 2 733 . 65 TYR CD1 C 131.170 . 1 734 . 65 TYR HD1 H 5.420 . 1 735 . 65 TYR CE1 C 116.170 . 1 736 . 65 TYR HE1 H 6.170 . 1 737 . 65 TYR CE2 C 116.170 . 1 738 . 65 TYR HE2 H 6.170 . 1 739 . 65 TYR CD2 C 131.170 . 1 740 . 65 TYR HD2 H 5.420 . 1 741 . 65 TYR C C 171.950 . 1 742 . 66 PHE N N 127.580 . 1 743 . 66 PHE H H 7.440 . 1 744 . 66 PHE CA C 56.160 . 1 745 . 66 PHE HA H 4.160 . 1 746 . 66 PHE CB C 41.640 . 1 747 . 66 PHE HB3 H 3.080 . 2 748 . 66 PHE HB2 H 2.670 . 2 749 . 66 PHE CD1 C 131.070 . 1 750 . 66 PHE HD1 H 6.820 . 1 751 . 66 PHE CE1 C 127.570 . 1 752 . 66 PHE HE1 H 6.500 . 1 753 . 66 PHE CE2 C 127.570 . 1 754 . 66 PHE HE2 H 6.500 . 1 755 . 66 PHE CD2 C 131.070 . 1 756 . 66 PHE HD2 H 6.820 . 1 757 . 66 PHE C C 175.510 . 1 758 . 67 GLY N N 103.940 . 1 759 . 67 GLY H H 7.520 . 1 760 . 67 GLY CA C 43.370 . 1 761 . 67 GLY HA3 H 4.350 . 2 762 . 67 GLY HA2 H 3.830 . 2 763 . 67 GLY C C 177.130 . 1 764 . 68 ASN N N 119.610 . 1 765 . 68 ASN H H 8.860 . 1 766 . 68 ASN CA C 56.160 . 1 767 . 68 ASN HA H 4.290 . 1 768 . 68 ASN CB C 38.760 . 1 769 . 68 ASN HB3 H 2.960 . 2 770 . 68 ASN HB2 H 2.770 . 2 771 . 68 ASN ND2 N 111.800 . 1 772 . 68 ASN HD21 H 6.790 . 2 773 . 68 ASN HD22 H 7.430 . 2 774 . 68 ASN C C 175.770 . 1 775 . 69 ASN N N 114.730 . 1 776 . 69 ASN H H 8.160 . 1 777 . 69 ASN CA C 51.390 . 1 778 . 69 ASN HA H 4.770 . 1 779 . 69 ASN CB C 37.020 . 1 780 . 69 ASN HB3 H 3.190 . 2 781 . 69 ASN HB2 H 2.820 . 2 782 . 69 ASN ND2 N 111.200 . 1 783 . 69 ASN HD21 H 7.040 . 2 784 . 69 ASN HD22 H 7.640 . 2 785 . 69 ASN C C 175.650 . 1 786 . 70 SER N N 107.280 . 1 787 . 70 SER H H 7.800 . 1 788 . 70 SER CA C 59.560 . 1 789 . 70 SER HA H 4.710 . 1 790 . 70 SER CB C 59.560 . 1 791 . 70 SER HB3 H 4.180 . 2 792 . 70 SER HB2 H 4.050 . 2 793 . 70 SER C C 172.770 . 1 794 . 71 LYS N N 114.730 . 1 795 . 71 LYS H H 7.150 . 1 796 . 71 LYS CA C 51.240 . 1 797 . 71 LYS HA H 5.460 . 1 798 . 71 LYS CB C 33.010 . 1 799 . 71 LYS HB3 H 1.950 . 2 800 . 71 LYS HB2 H 1.600 . 2 801 . 71 LYS CG C 23.270 . 1 802 . 71 LYS HG3 H 1.360 . 2 803 . 71 LYS HG2 H 1.190 . 2 804 . 71 LYS CD C 26.970 . 1 805 . 71 LYS HD3 H 1.580 . 2 806 . 71 LYS HD2 H 1.230 . 2 807 . 71 LYS CE C 42.460 . 1 808 . 71 LYS HE3 H 2.820 . 1 809 . 71 LYS HE2 H 2.820 . 1 810 . 71 LYS C C 177.550 . 1 811 . 72 ALA N N 127.320 . 1 812 . 72 ALA H H 7.800 . 1 813 . 72 ALA CA C 51.020 . 1 814 . 72 ALA HA H 3.650 . 1 815 . 72 ALA CB C 17.200 . 1 816 . 72 ALA HB H 0.520 . 1 817 . 72 ALA C C 178.260 . 1 818 . 73 VAL N N 116.270 . 1 819 . 73 VAL H H 8.160 . 1 820 . 73 VAL CA C 59.940 . 1 821 . 73 VAL HA H 4.210 . 1 822 . 73 VAL CB C 32.260 . 1 823 . 73 VAL HB H 2.000 . 1 824 . 73 VAL CG2 C 22.670 . 1 825 . 73 VAL HG2 H 0.820 . 2 826 . 73 VAL CG1 C 19.570 . 1 827 . 73 VAL HG1 H 0.310 . 2 828 . 73 VAL C C 174.440 . 1 829 . 74 THR N N 103.940 . 1 830 . 74 THR H H 7.520 . 1 831 . 74 THR CA C 59.560 . 1 832 . 74 THR HA H 4.460 . 1 833 . 74 THR CB C 73.180 . 1 834 . 74 THR HB H 3.810 . 1 835 . 74 THR CG2 C 21.240 . 1 836 . 74 THR HG2 H 0.940 . 1 837 . 74 THR C C 175.450 . 1 838 . 75 GLY N N 109.590 . 1 839 . 75 GLY H H 9.420 . 1 840 . 75 GLY CA C 43.980 . 1 841 . 75 GLY HA3 H 4.180 . 2 842 . 75 GLY HA2 H 2.970 . 2 843 . 75 GLY C C 174.530 . 1 844 . 76 TRP N N 120.380 . 1 845 . 76 TRP H H 8.290 . 1 846 . 76 TRP CA C 57.300 . 1 847 . 76 TRP HA H 5.330 . 1 848 . 76 TRP CB C 29.760 . 1 849 . 76 TRP HB3 H 3.310 . 2 850 . 76 TRP HB2 H 3.160 . 2 851 . 76 TRP CD1 C 127.170 . 3 852 . 76 TRP HD1 H 7.620 . 1 853 . 76 TRP NE1 N 130.400 . 1 854 . 76 TRP HE1 H 10.500 . 3 855 . 76 TRP CZ2 C 114.470 . 3 856 . 76 TRP HZ2 H 6.810 . 3 857 . 76 TRP CH2 C 122.570 . 1 858 . 76 TRP HH2 H 5.580 . 1 859 . 76 TRP CZ3 C 119.870 . 3 860 . 76 TRP HZ3 H 6.570 . 3 861 . 76 TRP CE3 C 120.970 . 3 862 . 76 TRP HE3 H 7.780 . 3 863 . 76 TRP C C 178.780 . 1 864 . 77 GLN N N 121.930 . 1 865 . 77 GLN H H 9.470 . 1 866 . 77 GLN CA C 53.970 . 1 867 . 77 GLN HA H 4.700 . 1 868 . 77 GLN CB C 32.860 . 1 869 . 77 GLN HB3 H 1.640 . 2 870 . 77 GLN C C 174.920 . 1 871 . 78 THR N N 119.610 . 1 872 . 78 THR H H 8.690 . 1 873 . 78 THR CA C 61.230 . 1 874 . 78 THR HA H 5.400 . 1 875 . 78 THR CB C 68.640 . 1 876 . 78 THR HB H 4.010 . 1 877 . 78 THR CG2 C 19.640 . 1 878 . 78 THR HG2 H 1.010 . 1 879 . 78 THR C C 174.940 . 1 880 . 79 ILE N N 128.350 . 1 881 . 79 ILE H H 9.540 . 1 882 . 79 ILE CA C 60.320 . 1 883 . 79 ILE HA H 4.180 . 1 884 . 79 ILE CB C 40.120 . 1 885 . 79 ILE HB H 1.700 . 1 886 . 79 ILE CG1 C 26.420 . 2 887 . 79 ILE HG13 H 1.040 . 1 888 . 79 ILE HG12 H 0.260 . 1 889 . 79 ILE CD1 C 12.470 . 1 890 . 79 ILE HD1 H -0.340 . 1 891 . 79 ILE CG2 C 16.580 . 1 892 . 79 ILE HG2 H 0.450 . 1 893 . 79 ILE C C 176.120 . 1 894 . 80 ASN N N 127.840 . 1 895 . 80 ASN H H 9.580 . 1 896 . 80 ASN CA C 54.040 . 1 897 . 80 ASN HA H 4.390 . 1 898 . 80 ASN CB C 37.320 . 1 899 . 80 ASN HB3 H 3.170 . 2 900 . 80 ASN HB2 H 2.880 . 2 901 . 80 ASN ND2 N 112.100 . 1 902 . 80 ASN HD21 H 7.040 . 2 903 . 80 ASN HD22 H 7.720 . 2 904 . 80 ASN C C 175.660 . 1 905 . 81 GLY N N 102.140 . 1 906 . 81 GLY H H 8.520 . 1 907 . 81 GLY CA C 45.340 . 1 908 . 81 GLY HA3 H 4.120 . 2 909 . 81 GLY HA2 H 3.550 . 2 910 . 81 GLY C C 173.630 . 1 911 . 82 LYS N N 121.660 . 1 912 . 82 LYS H H 7.760 . 1 913 . 82 LYS CA C 54.570 . 1 914 . 82 LYS HA H 4.570 . 1 915 . 82 LYS CB C 34.910 . 1 916 . 82 LYS HB3 H 1.640 . 2 917 . 82 LYS CG C 22.870 . 1 918 . 82 LYS HG3 H 1.170 . 2 919 . 82 LYS HG2 H 0.990 . 2 920 . 82 LYS CD C 26.770 . 1 921 . 82 LYS HD3 H 1.390 . 2 922 . 82 LYS HD2 H 1.270 . 2 923 . 82 LYS CE C 41.470 . 1 924 . 82 LYS HE3 H 2.580 . 2 925 . 82 LYS HE2 H 2.510 . 2 926 . 82 LYS C C 173.620 . 1 927 . 83 VAL N N 122.700 . 1 928 . 83 VAL H H 8.290 . 1 929 . 83 VAL CA C 62.820 . 1 930 . 83 VAL HA H 4.770 . 1 931 . 83 VAL CB C 32.330 . 1 932 . 83 VAL HB H 1.900 . 1 933 . 83 VAL CG2 C 21.770 . 1 934 . 83 VAL HG2 H 1.110 . 2 935 . 83 VAL CG1 C 20.770 . 1 936 . 83 VAL HG1 H 0.940 . 2 937 . 83 VAL C C 173.090 . 1 938 . 84 TYR N N 124.800 . 1 939 . 84 TYR H H 9.030 . 1 940 . 84 TYR CA C 55.550 . 1 941 . 84 TYR HA H 4.780 . 1 942 . 84 TYR CB C 44.820 . 1 943 . 84 TYR HB3 H 2.330 . 2 944 . 84 TYR HB2 H 2.130 . 2 945 . 84 TYR HD1 H 6.930 . 1 946 . 84 TYR HD2 H 6.930 . 1 947 . 84 TYR C C 174.940 . 1 948 . 85 TYR N N 121.410 . 1 949 . 85 TYR H H 9.770 . 1 950 . 85 TYR CA C 57.750 . 1 951 . 85 TYR HA H 4.170 . 1 952 . 85 TYR CB C 40.950 . 1 953 . 85 TYR HB3 H 1.580 . 2 954 . 85 TYR HB2 H 1.330 . 2 955 . 85 TYR CD1 C 131.570 . 1 956 . 85 TYR HD1 H 5.430 . 1 957 . 85 TYR CE1 C 116.570 . 1 958 . 85 TYR HE1 H 6.360 . 1 959 . 85 TYR CE2 C 116.570 . 1 960 . 85 TYR HE2 H 6.360 . 1 961 . 85 TYR CD2 C 131.570 . 1 962 . 85 TYR HD2 H 5.430 . 1 963 . 85 TYR C C 172.470 . 1 964 . 86 PHE N N 125.270 . 1 965 . 86 PHE H H 7.240 . 1 966 . 86 PHE CA C 55.480 . 1 967 . 86 PHE HA H 4.090 . 1 968 . 86 PHE CB C 40.200 . 1 969 . 86 PHE HB3 H 2.490 . 2 970 . 86 PHE HB2 H 2.260 . 2 971 . 86 PHE HD1 H 7.030 . 1 972 . 86 PHE HD2 H 7.030 . 1 973 . 86 PHE C C 175.770 . 1 974 . 87 MET N N 125.330 . 1 975 . 87 MET H H 8.630 . 1 976 . 87 MET CA C 53.390 . 1 977 . 87 MET HA H 4.100 . 1 978 . 87 MET CB C 31.060 . 1 979 . 87 MET HB3 H 2.170 . 1 980 . 87 MET HB2 H 2.170 . 1 981 . 87 MET CG C 32.170 . 1 982 . 87 MET HG3 H 2.750 . 2 983 . 87 MET HG2 H 2.550 . 2 984 . 87 MET CE C 17.870 . 1 985 . 87 MET HE H 2.040 . 1 986 . 87 MET C C 177.200 . 1 987 . 88 PRO CA C 64.860 . 1 988 . 88 PRO HA H 4.080 . 1 989 . 88 PRO CB C 31.800 . 1 990 . 88 PRO HB3 H 2.330 . 2 991 . 88 PRO HB2 H 2.040 . 2 992 . 88 PRO CG C 27.190 . 1 993 . 88 PRO HG3 H 2.180 . 2 994 . 88 PRO HG2 H 1.940 . 2 995 . 88 PRO CD C 50.740 . 1 996 . 88 PRO HD3 H 3.860 . 2 997 . 88 PRO HD2 H 3.820 . 2 998 . 88 PRO C C 176.930 . 1 999 . 89 ASP N N 111.390 . 1 1000 . 89 ASP H H 8.750 . 1 1001 . 89 ASP CA C 55.100 . 1 1002 . 89 ASP HA H 4.720 . 1 1003 . 89 ASP CB C 40.050 . 1 1004 . 89 ASP HB3 H 2.850 . 2 1005 . 89 ASP HB2 H 2.780 . 2 1006 . 89 ASP C C 178.050 . 1 1007 . 90 THR N N 107.540 . 1 1008 . 90 THR H H 7.020 . 1 1009 . 90 THR CA C 61.150 . 1 1010 . 90 THR HA H 4.560 . 1 1011 . 90 THR CB C 71.670 . 1 1012 . 90 THR HB H 4.320 . 1 1013 . 90 THR CG2 C 20.720 . 1 1014 . 90 THR HG2 H 1.220 . 1 1015 . 90 THR C C 174.420 . 1 1016 . 91 ALA N N 119.870 . 1 1017 . 91 ALA H H 8.350 . 1 1018 . 91 ALA CA C 53.970 . 1 1019 . 91 ALA HA H 3.340 . 1 1020 . 91 ALA CB C 15.310 . 1 1021 . 91 ALA HB H 0.410 . 1 1022 . 91 ALA C C 174.390 . 1 1023 . 92 MET N N 116.530 . 1 1024 . 92 MET H H 7.220 . 1 1025 . 92 MET CA C 54.720 . 1 1026 . 92 MET HA H 3.850 . 1 1027 . 92 MET CB C 33.390 . 1 1028 . 92 MET HB3 H 1.590 . 1 1029 . 92 MET HB2 H 1.590 . 1 1030 . 92 MET CG C 30.870 . 1 1031 . 92 MET HG3 H 2.220 . 2 1032 . 92 MET HG2 H 2.170 . 2 1033 . 92 MET CE C 17.270 . 1 1034 . 92 MET HE H 2.190 . 1 1035 . 92 MET C C 176.770 . 1 1036 . 93 ALA N N 125.270 . 1 1037 . 93 ALA H H 9.090 . 1 1038 . 93 ALA CA C 51.700 . 1 1039 . 93 ALA HA H 3.810 . 1 1040 . 93 ALA CB C 16.980 . 1 1041 . 93 ALA HB H 1.000 . 1 1042 . 93 ALA C C 179.900 . 1 1043 . 94 ALA N N 126.810 . 1 1044 . 94 ALA H H 8.370 . 1 1045 . 94 ALA CA C 52.000 . 1 1046 . 94 ALA HA H 3.010 . 1 1047 . 94 ALA CB C 15.240 . 1 1048 . 94 ALA HB H -0.730 . 1 1049 . 94 ALA C C 175.250 . 1 1050 . 95 ALA N N 122.180 . 1 1051 . 95 ALA H H 6.770 . 1 1052 . 95 ALA CA C 51.850 . 1 1053 . 95 ALA HA H 4.350 . 1 1054 . 95 ALA CB C 21.060 . 1 1055 . 95 ALA HB H 1.060 . 1 1056 . 95 ALA C C 176.810 . 1 1057 . 96 GLY N N 109.850 . 1 1058 . 96 GLY H H 7.300 . 1 1059 . 96 GLY CA C 46.330 . 1 1060 . 96 GLY HA3 H 4.070 . 2 1061 . 96 GLY HA2 H 3.640 . 2 1062 . 96 GLY C C 174.740 . 1 1063 . 97 GLY N N 106.770 . 1 1064 . 97 GLY H H 8.210 . 1 1065 . 97 GLY CA C 44.890 . 1 1066 . 97 GLY HA3 H 4.300 . 2 1067 . 97 GLY HA2 H 3.710 . 2 1068 . 97 GLY C C 171.440 . 1 1069 . 98 LEU N N 121.410 . 1 1070 . 98 LEU H H 8.130 . 1 1071 . 98 LEU CA C 53.820 . 1 1072 . 98 LEU HA H 5.330 . 1 1073 . 98 LEU CB C 42.770 . 1 1074 . 98 LEU HB3 H 1.690 . 2 1075 . 98 LEU HB2 H 1.200 . 2 1076 . 98 LEU CG C 25.410 . 1 1077 . 98 LEU HG H 1.720 . 1 1078 . 98 LEU CD1 C 22.320 . 1 1079 . 98 LEU HD1 H 0.870 . 2 1080 . 98 LEU CD2 C 24.370 . 1 1081 . 98 LEU HD2 H 0.860 . 2 1082 . 98 LEU C C 177.930 . 1 1083 . 99 PHE N N 121.930 . 1 1084 . 99 PHE H H 9.520 . 1 1085 . 99 PHE CA C 56.990 . 1 1086 . 99 PHE HA H 4.600 . 1 1087 . 99 PHE CB C 42.770 . 1 1088 . 99 PHE HB3 H 2.850 . 2 1089 . 99 PHE HB2 H 2.780 . 2 1090 . 99 PHE C C 173.910 . 1 1091 . 100 GLU N N 124.500 . 1 1092 . 100 GLU H H 8.770 . 1 1093 . 100 GLU CA C 54.720 . 1 1094 . 100 GLU HA H 4.960 . 1 1095 . 100 GLU CB C 29.910 . 1 1096 . 100 GLU HB3 H 2.060 . 2 1097 . 100 GLU HB2 H 1.720 . 2 1098 . 100 GLU CG C 34.670 . 1 1099 . 100 GLU HG3 H 2.070 . 2 1100 . 100 GLU HG2 H 1.880 . 2 1101 . 100 GLU C C 175.840 . 1 1102 . 101 ILE N N 129.380 . 1 1103 . 101 ILE H H 9.420 . 1 1104 . 101 ILE CA C 60.320 . 1 1105 . 101 ILE HA H 4.220 . 1 1106 . 101 ILE CB C 40.430 . 1 1107 . 101 ILE HB H 1.860 . 1 1108 . 101 ILE CG1 C 26.470 . 2 1109 . 101 ILE HG13 H 1.150 . 1 1110 . 101 ILE HG12 H 0.380 . 1 1111 . 101 ILE CD1 C 13.470 . 1 1112 . 101 ILE HD1 H -0.090 . 1 1113 . 101 ILE CG2 C 16.070 . 1 1114 . 101 ILE HG2 H 0.310 . 1 1115 . 101 ILE C C 176.410 . 1 1116 . 102 ASP N N 128.840 . 1 1117 . 102 ASP H H 9.440 . 1 1118 . 102 ASP CA C 54.950 . 1 1119 . 102 ASP HA H 4.360 . 1 1120 . 102 ASP CB C 39.970 . 1 1121 . 102 ASP HB3 H 3.070 . 2 1122 . 102 ASP HB2 H 2.870 . 2 1123 . 102 ASP C C 176.390 . 1 1124 . 103 GLY N N 102.400 . 1 1125 . 103 GLY H H 8.570 . 1 1126 . 103 GLY CA C 45.350 . 1 1127 . 103 GLY HA3 H 4.140 . 2 1128 . 103 GLY HA2 H 3.690 . 2 1129 . 103 GLY C C 173.910 . 1 1130 . 104 VAL N N 122.710 . 1 1131 . 104 VAL H H 7.700 . 1 1132 . 104 VAL CA C 60.770 . 1 1133 . 104 VAL HA H 4.110 . 1 1134 . 104 VAL CB C 34.370 . 1 1135 . 104 VAL HB H 1.880 . 1 1136 . 104 VAL CG2 C 20.170 . 1 1137 . 104 VAL HG2 H 0.880 . 2 1138 . 104 VAL CG1 C 19.670 . 1 1139 . 104 VAL HG1 H 0.340 . 2 1140 . 104 VAL C C 173.390 . 1 1141 . 105 ILE N N 125.210 . 1 1142 . 105 ILE H H 7.990 . 1 1143 . 105 ILE CA C 60.470 . 1 1144 . 105 ILE HA H 4.520 . 1 1145 . 105 ILE CB C 37.470 . 1 1146 . 105 ILE HB H 1.490 . 1 1147 . 105 ILE CG1 C 27.470 . 2 1148 . 105 ILE HG13 H 1.370 . 1 1149 . 105 ILE HG12 H 0.960 . 1 1150 . 105 ILE CD1 C 10.870 . 1 1151 . 105 ILE HD1 H 0.600 . 1 1152 . 105 ILE CG2 C 18.170 . 1 1153 . 105 ILE HG2 H 0.730 . 1 1154 . 105 ILE C C 175.460 . 1 1155 . 106 TYR N N 126.290 . 1 1156 . 106 TYR H H 9.010 . 1 1157 . 106 TYR CA C 56.310 . 1 1158 . 106 TYR HA H 4.700 . 1 1159 . 106 TYR CB C 43.380 . 1 1160 . 106 TYR HB3 H 2.840 . 1 1161 . 106 TYR HB2 H 2.840 . 1 1162 . 106 TYR CD1 C 133.270 . 1 1163 . 106 TYR HD1 H 7.210 . 1 1164 . 106 TYR CE1 C 117.470 . 1 1165 . 106 TYR HE1 H 6.980 . 1 1166 . 106 TYR CE2 C 117.470 . 1 1167 . 106 TYR HE2 H 6.980 . 1 1168 . 106 TYR CD2 C 133.270 . 1 1169 . 106 TYR HD2 H 7.210 . 1 1170 . 106 TYR C C 173.670 . 1 1171 . 107 PHE N N 121.160 . 1 1172 . 107 PHE H H 8.820 . 1 1173 . 107 PHE CA C 57.220 . 1 1174 . 107 PHE HA H 4.990 . 1 1175 . 107 PHE CB C 40.500 . 1 1176 . 107 PHE HB3 H 3.220 . 2 1177 . 107 PHE HB2 H 2.850 . 2 1178 . 107 PHE CD1 C 130.770 . 1 1179 . 107 PHE HD1 H 7.140 . 1 1180 . 107 PHE HE1 H 7.280 . 1 1181 . 107 PHE HE2 H 7.280 . 1 1182 . 107 PHE CD2 C 130.770 . 1 1183 . 107 PHE HD2 H 7.140 . 1 1184 . 107 PHE C C 173.410 . 1 1185 . 108 PHE N N 123.470 . 1 1186 . 108 PHE H H 7.990 . 1 1187 . 108 PHE CA C 56.100 . 1 1188 . 108 PHE HA H 4.670 . 1 1189 . 108 PHE CB C 42.240 . 1 1190 . 108 PHE HB3 H 2.640 . 2 1191 . 108 PHE HB2 H 2.360 . 2 1192 . 108 PHE C C 176.520 . 1 1193 . 109 GLY N N 106.500 . 1 1194 . 109 GLY H H 8.540 . 1 1195 . 109 GLY CA C 44.210 . 1 1196 . 109 GLY HA3 H 4.230 . 1 1197 . 109 GLY HA2 H 4.230 . 1 1198 . 109 GLY C C 177.700 . 1 1199 . 110 VAL N N 119.870 . 1 1200 . 110 VAL H H 8.980 . 1 1201 . 110 VAL CA C 64.940 . 1 1202 . 110 VAL HA H 3.740 . 1 1203 . 110 VAL CB C 31.270 . 1 1204 . 110 VAL HB H 2.250 . 1 1205 . 110 VAL CG2 C 19.770 . 1 1206 . 110 VAL HG2 H 1.060 . 2 1207 . 110 VAL CG1 C 18.970 . 1 1208 . 110 VAL HG1 H 1.040 . 2 1209 . 110 VAL C C 175.190 . 1 1210 . 111 ASP N N 117.300 . 1 1211 . 111 ASP H H 8.240 . 1 1212 . 111 ASP CA C 52.000 . 1 1213 . 111 ASP HA H 4.360 . 1 1214 . 111 ASP CB C 39.900 . 1 1215 . 111 ASP HB3 H 2.990 . 2 1216 . 111 ASP HB2 H 2.570 . 2 1217 . 111 ASP C C 176.090 . 1 1218 . 112 GLY N N 106.250 . 1 1219 . 112 GLY H H 7.920 . 1 1220 . 112 GLY CA C 43.910 . 1 1221 . 112 GLY HA3 H 4.040 . 1 1222 . 112 GLY HA2 H 4.040 . 1 1223 . 112 GLY C C 172.590 . 1 1224 . 113 VAL N N 118.840 . 1 1225 . 113 VAL H H 7.170 . 1 1226 . 113 VAL CA C 62.900 . 1 1227 . 113 VAL HA H 3.430 . 1 1228 . 113 VAL CB C 31.350 . 1 1229 . 113 VAL HB H 1.920 . 1 1230 . 113 VAL CG2 C 22.270 . 1 1231 . 113 VAL HG2 H 0.550 . 2 1232 . 113 VAL CG1 C 20.730 . 1 1233 . 113 VAL HG1 H 0.840 . 2 1234 . 113 VAL C C 178.540 . 1 1235 . 114 LYS N N 133.500 . 1 1236 . 114 LYS H H 9.210 . 1 1237 . 114 LYS CA C 56.770 . 1 1238 . 114 LYS HA H 3.770 . 1 1239 . 114 LYS CB C 31.730 . 1 1240 . 114 LYS HB3 H 1.490 . 1 1241 . 114 LYS HB2 H 1.490 . 1 1242 . 114 LYS CG C 21.270 . 1 1243 . 114 LYS HG3 H 1.490 . 2 1244 . 114 LYS HG2 H 0.760 . 2 1245 . 114 LYS CD C 27.970 . 1 1246 . 114 LYS HD3 H 1.590 . 2 1247 . 114 LYS HD2 H 1.290 . 2 1248 . 114 LYS CE C 40.370 . 1 1249 . 114 LYS HE3 H 2.800 . 2 1250 . 114 LYS HE2 H 2.690 . 2 1251 . 114 LYS C C 176.180 . 1 1252 . 115 ALA N N 133.000 . 1 1253 . 115 ALA H H 8.690 . 1 1254 . 115 ALA CA C 50.490 . 1 1255 . 115 ALA HA H 4.600 . 1 1256 . 115 ALA CB C 18.570 . 1 1257 . 115 ALA HB H 1.510 . 1 1258 . 115 ALA C C 175.160 . 1 1259 . 116 PRO CA C 64.720 . 1 1260 . 116 PRO HA H 4.130 . 1 1261 . 116 PRO CB C 31.070 . 1 1262 . 116 PRO HB3 H 2.240 . 2 1263 . 116 PRO HB2 H 1.870 . 2 1264 . 116 PRO CG C 26.370 . 1 1265 . 116 PRO HG3 H 2.020 . 2 1266 . 116 PRO HG2 H 1.950 . 2 1267 . 116 PRO CD C 50.170 . 1 1268 . 116 PRO HD3 H 3.860 . 2 1269 . 116 PRO HD2 H 3.630 . 2 stop_ save_