data_4271 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Sequence Specific 1H, 13C and 15N Assignments of a Calcium Binding Protein from Entamoeba Histolytica ; _BMRB_accession_number 4271 _BMRB_flat_file_name bmr4271.str _Entry_type original _Submission_date 1998-11-30 _Accession_date 1998-11-30 _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 Govil Girjesh . . 2 Chary Kandala V.R. . 3 Sahu Sarata C. . 4 Chauhan Sanjay . . 5 Bhattacharya A. . . 6 Atreya H. S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 478 "13C chemical shifts" 380 "15N chemical shifts" 131 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2000-05-25 original author . stop_ _Original_release_date 2000-05-25 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Sequence Specific 1H, 13C and 15N Assignments of a Calcium Binding Protein from Entamoeba Histolytica ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 99311322 _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Govil Girjesh . . 2 Chary Kandala V.R. . 3 Sahu Sarata C. . 4 Chauhan Sanjay . . 5 Bhattacharya A. . . 6 Atreya H. S. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full 'Journal of Biomolecular NMR' _Journal_volume 14 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 93 _Page_last 94 _Year 1999 _Details . loop_ _Keyword 'Calcium binding protein' 'EF family' 'NMR assignments' 'Entamoeba histolytica' stop_ save_ ################################## # Molecular system description # ################################## save_system_Eh_CaBP _Saveframe_category molecular_system _Mol_system_name 'Calcium binding protein from Entamoeba Histolytica' _Abbreviation_common 'Eh CaBP' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Eh CaBP' $Eh_CaBP 'Calcium Ion' $CA stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function 'Pathogenesis of amoebiasis' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Eh_CaBP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Entamoeba Histolytica CaBP' _Abbreviation_common 'Eh CaBP' _Molecular_mass 14939 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 134 _Mol_residue_sequence ; MAEALFKEIDVNGDGAVSYE EVKAFVSKKRAIKNEQLLQL IFKSIDADGNGEIDQNEFAK FYGSIQGQDLSDDKIGLKVL YKLMDVDGDGKLTKEEVTSF FKKHGIEKVAEQVMKADANG DGYITLEEFLEFSL ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 GLU 4 ALA 5 LEU 6 PHE 7 LYS 8 GLU 9 ILE 10 ASP 11 VAL 12 ASN 13 GLY 14 ASP 15 GLY 16 ALA 17 VAL 18 SER 19 TYR 20 GLU 21 GLU 22 VAL 23 LYS 24 ALA 25 PHE 26 VAL 27 SER 28 LYS 29 LYS 30 ARG 31 ALA 32 ILE 33 LYS 34 ASN 35 GLU 36 GLN 37 LEU 38 LEU 39 GLN 40 LEU 41 ILE 42 PHE 43 LYS 44 SER 45 ILE 46 ASP 47 ALA 48 ASP 49 GLY 50 ASN 51 GLY 52 GLU 53 ILE 54 ASP 55 GLN 56 ASN 57 GLU 58 PHE 59 ALA 60 LYS 61 PHE 62 TYR 63 GLY 64 SER 65 ILE 66 GLN 67 GLY 68 GLN 69 ASP 70 LEU 71 SER 72 ASP 73 ASP 74 LYS 75 ILE 76 GLY 77 LEU 78 LYS 79 VAL 80 LEU 81 TYR 82 LYS 83 LEU 84 MET 85 ASP 86 VAL 87 ASP 88 GLY 89 ASP 90 GLY 91 LYS 92 LEU 93 THR 94 LYS 95 GLU 96 GLU 97 VAL 98 THR 99 SER 100 PHE 101 PHE 102 LYS 103 LYS 104 HIS 105 GLY 106 ILE 107 GLU 108 LYS 109 VAL 110 ALA 111 GLU 112 GLN 113 VAL 114 MET 115 LYS 116 ALA 117 ASP 118 ALA 119 ASN 120 GLY 121 ASP 122 GLY 123 TYR 124 ILE 125 THR 126 LEU 127 GLU 128 GLU 129 PHE 130 LEU 131 GLU 132 PHE 133 SER 134 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-14 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 19197 (Y81F)-EhCaBP1 100.00 134 99.25 100.00 3.63e-86 PDB 1JFJ "Nmr Solution Structure Of An Ef-Hand Calcium Binding Protein From Entamoeba Histolytica" 99.25 134 100.00 100.00 8.89e-86 PDB 1JFK "Minimum Energy Representative Structure Of A Calcium Bound Ef-hand Protein From Entamoeba Histolytica" 99.25 134 100.00 100.00 8.89e-86 PDB 2M7N "C-terminal Structure Of (y81f)-ehcabp1" 100.00 134 99.25 100.00 3.63e-86 PDB 2NXQ "Crystal Structure Of Calcium Binding Protein 1 From Entamoeba Histolytica: A Novel Arrangement Of Ef Hand Motifs" 100.00 134 100.00 100.00 9.91e-87 PDB 3PX1 "Structure Of Calcium Binding Protein-1 From Entamoeba Histolytica In Complex With Strontium" 100.00 134 100.00 100.00 9.91e-87 PDB 3QJK "Structure Of Calcium Binding Protein-1 From Entamoeba Histolytica In Complex With Lead" 100.00 134 100.00 100.00 9.91e-87 PDB 3ULG "Crystal Structure Of Calcium-Binding Protein-1 From Entamoeba Histolytica In Complex With Barium" 100.00 134 100.00 100.00 9.91e-87 DBJ BAN39246 "calcium-binding protein 1 (EhCBP1) [Entamoeba histolytica]" 100.00 134 100.00 100.00 9.91e-87 GB AAA29089 "calcium-binding protein 1 [Entamoeba histolytica]" 100.00 134 99.25 99.25 6.55e-86 GB EAL48959 "calcium-binding protein 1 (EhCBP1) [Entamoeba histolytica HM-1:IMSS]" 100.00 134 100.00 100.00 9.91e-87 GB EKE39141 "calcium-binding protein 1 (EhCBP1), putative [Entamoeba nuttalli P19]" 100.00 134 98.51 99.25 1.67e-85 GB EMD43507 "calcium binding protein, putative [Entamoeba histolytica KU27]" 100.00 134 100.00 100.00 9.91e-87 GB EMH75928 "calcium-binding protein 1 (EhCBP1), putative [Entamoeba histolytica HM-1:IMSS-B]" 100.00 134 100.00 100.00 9.91e-87 REF XP_008858522 "calcium-binding protein 1 (EhCBP1), putative [Entamoeba nuttalli P19]" 100.00 134 98.51 99.25 1.67e-85 REF XP_654345 "calcium-binding protein 1 (EhCBP1) [Entamoeba histolytica HM-1:IMSS]" 100.00 134 100.00 100.00 9.91e-87 SP P38505 "RecName: Full=Calcium-binding protein; Short=CABP" 100.00 134 100.00 100.00 9.91e-87 stop_ save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type non-polymer _Name_common "CA (CALCIUM ION)" _BMRB_code . _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jun 9 11:49:01 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA CA . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Eh_CaBP 'Entamoeba Histolytica' 5759 Eukaryota . Entamoeba histolytica 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 $Eh_CaBP 'recombinant technology' . . . . . 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 $Eh_CaBP . mM 3 4 '[U-98% 13C; U-98% 15N]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Eh_CaBP . mM 3 4 '[U-98% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_Felix _Saveframe_category software _Name Felix _Version 95.0 loop_ _Task ; Some C programmes were written with peak lists from triple resonance spectra as input to make the assignments semi-automated. ; stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Unity plus' _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_15N-HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-HSQC _Sample_label . save_ save_15N-TOCSY-HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-TOCSY-HSQC _Sample_label . save_ save_15N-NOESY-HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-NOESY-HSQC _Sample_label . save_ save_HCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name HCA _Sample_label . save_ save_H(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name H(CO)CA _Sample_label . save_ save_HCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name HCO _Sample_label . save_ save_CBCANH_7 _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _Sample_label . save_ save_CBCA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-TOCSY-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-NOESY-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name H(CO)CA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name HCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_cabp1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 0.1 n/a temperature 308 0.1 K 'ionic strength' 0.05 0.01 M pressure 1 . atm 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_citation_label _Correction_value_citation_label NH4Cl N 15 nitrogen ppm 24.93 external direct cylindrical . parallel_to_Bo $entry_citation $entry_citation DSS C 13 'methyl carbons' ppm 0.00 external direct cylindrical . parallel_to_Bo $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_of_EhCaBP _Saveframe_category assigned_chemical_shifts _Details ; some resonances show doublets which could be due to lenght heterogenity as the level of expression was high or could be due to slow time scale motion at some sites of the protein ; loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $cabp1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Eh CaBP' _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 . 4 ALA N N 128.450 0.20 1 2 . 4 ALA H H 8.620 0.02 1 3 . 4 ALA CA C 54.250 0.10 1 4 . 4 ALA HA H 4.680 0.00 1 5 . 4 ALA HB H 1.420 0.00 1 6 . 4 ALA CB C 18.730 0.10 1 7 . 4 ALA C C 179.120 0.10 1 8 . 5 LEU N N 123.640 0.20 1 9 . 5 LEU H H 8.190 0.02 1 10 . 5 LEU CA C 57.480 0.10 1 11 . 5 LEU HA H 4.210 0.00 1 12 . 5 LEU CB C 32.600 0.10 1 13 . 5 LEU HB2 H 1.690 0.00 1 14 . 5 LEU C C 177.920 0.10 1 15 . 6 PHE N N 121.680 0.20 1 16 . 6 PHE H H 7.460 0.02 1 17 . 6 PHE CA C 62.320 0.10 1 18 . 6 PHE HA H 4.450 0.00 1 19 . 6 PHE CB C 39.500 0.10 1 20 . 6 PHE HB2 H 2.650 0.00 1 21 . 6 PHE HB3 H 2.250 0.00 1 22 . 6 PHE C C 175.510 0.10 1 23 . 7 LYS N N 117.750 0.20 1 24 . 7 LYS H H 7.570 0.02 1 25 . 7 LYS CA C 58.750 0.10 1 26 . 7 LYS HA H 3.960 0.00 1 27 . 7 LYS CB C 32.500 0.10 1 28 . 7 LYS HB2 H 1.880 0.00 1 29 . 7 LYS HB3 H 1.880 0.00 1 30 . 7 LYS C C 177.920 0.10 1 31 . 8 GLU N N 121.020 0.20 1 32 . 8 GLU H H 7.480 0.02 1 33 . 8 GLU CA C 58.500 0.10 1 34 . 8 GLU HA H 3.930 0.00 1 35 . 8 GLU CB C 29.830 0.10 1 36 . 8 GLU HB2 H 2.120 0.00 1 37 . 8 GLU HB3 H 2.220 0.00 1 38 . 8 GLU C C 177.690 0.10 1 39 . 9 ILE N N 121.240 0.20 1 40 . 9 ILE H H 7.230 0.02 1 41 . 9 ILE CA C 63.640 0.10 1 42 . 9 ILE HA H 3.560 0.00 1 43 . 9 ILE CB C 38.350 0.10 1 44 . 9 ILE HB H 1.140 0.00 1 45 . 9 ILE C C 177.620 0.10 1 46 . 10 ASP N N 122.330 0.20 1 47 . 10 ASP H H 7.680 0.02 1 48 . 10 ASP CA C 52.990 0.10 1 49 . 10 ASP HA H 4.540 0.00 1 50 . 10 ASP CB C 39.030 0.10 1 51 . 10 ASP HB2 H 2.500 0.00 1 52 . 10 ASP HB3 H 1.590 0.00 1 53 . 10 ASP C C 177.320 0.10 1 54 . 11 VAL N N 127.570 0.20 1 55 . 11 VAL H H 8.070 0.02 1 56 . 11 VAL CA C 65.190 0.10 1 57 . 11 VAL HA H 3.890 0.00 1 58 . 11 VAL CB C 32.320 0.10 1 59 . 11 VAL HB H 2.150 0.00 1 60 . 11 VAL C C 177.470 0.10 1 61 . 12 ASN N N 117.750 0.20 1 62 . 12 ASN H H 7.830 0.02 1 63 . 12 ASN CA C 52.100 0.10 1 64 . 12 ASN HA H 4.840 0.00 1 65 . 12 ASN CB C 37.120 0.10 1 66 . 12 ASN HB2 H 3.350 0.00 1 67 . 12 ASN HB3 H 2.970 0.00 1 68 . 12 ASN C C 176.570 0.10 1 69 . 13 GLY N N 112.500 0.20 1 70 . 13 GLY H H 7.750 0.02 1 71 . 13 GLY CA C 47.530 0.10 1 72 . 13 GLY HA3 H 3.850 0.00 2 73 . 13 GLY C C 174.910 0.10 1 74 . 14 ASP N N 121.680 0.20 1 75 . 14 ASP H H 8.150 0.02 1 76 . 14 ASP CA C 53.400 0.10 1 77 . 14 ASP HA H 4.600 0.00 1 78 . 14 ASP CB C 40.410 0.10 1 79 . 14 ASP HB2 H 3.190 0.00 1 80 . 14 ASP HB3 H 2.490 0.00 1 81 . 14 ASP C C 177.770 0.10 1 82 . 15 GLY N N 116.220 0.20 1 83 . 15 GLY H H 10.360 0.02 1 84 . 15 GLY CA C 45.910 0.10 1 85 . 15 GLY HA2 H 4.290 0.00 2 86 . 15 GLY HA3 H 3.630 0.00 2 87 . 15 GLY C C 172.510 0.10 1 88 . 16 ALA N N 125.830 0.20 1 89 . 16 ALA H H 8.020 0.02 1 90 . 16 ALA CA C 50.440 0.10 1 91 . 16 ALA HA H 5.040 0.00 1 92 . 16 ALA HB H 1.160 0.00 1 93 . 16 ALA CB C 22.840 0.10 1 94 . 16 ALA C C 175.810 0.10 1 95 . 17 VAL N N 127.790 0.20 1 96 . 17 VAL H H 9.510 0.02 1 97 . 17 VAL CA C 60.770 0.10 1 98 . 17 VAL HA H 5.070 0.00 1 99 . 17 VAL CB C 33.270 0.10 1 100 . 17 VAL HB H 1.900 0.00 1 101 . 17 VAL C C 175.360 0.10 1 102 . 18 SER N N 128.230 0.20 1 103 . 18 SER H H 9.060 0.02 1 104 . 18 SER CA C 56.250 0.10 1 105 . 18 SER HA H 5.040 0.00 1 106 . 18 SER CB C 66.470 0.10 1 107 . 18 SER HB2 H 4.570 0.00 1 108 . 18 SER HB3 H 4.100 0.00 1 109 . 18 SER C C 175.069 0.10 1 110 . 19 TYR N N 126.700 0.20 1 111 . 19 TYR H H 9.260 0.02 1 112 . 19 TYR CA C 62.750 0.10 1 113 . 19 TYR HA H 3.400 0.00 1 114 . 19 TYR CB C 37.520 0.10 1 115 . 19 TYR HB2 H 2.490 0.00 1 116 . 19 TYR HB3 H 1.910 0.00 1 117 . 19 TYR C C 177.100 0.10 1 118 . 20 GLU N N 120.590 0.20 1 119 . 20 GLU H H 8.620 0.02 1 120 . 20 GLU HA H 3.680 0.00 1 121 . 20 GLU HB2 H 2.050 0.00 1 122 . 20 GLU HB3 H 2.050 0.00 1 123 . 20 GLU CA C 60.230 0.10 1 124 . 20 GLU CB C 28.890 0.10 1 125 . 20 GLU C C 180.020 0.10 1 126 . 21 GLU N N 123.860 0.20 1 127 . 21 GLU H H 7.820 0.02 1 128 . 21 GLU CA C 59.440 0.10 1 129 . 21 GLU HA H 4.130 0.00 1 130 . 21 GLU CB C 28.880 0.10 1 131 . 21 GLU HB2 H 2.380 0.00 1 132 . 21 GLU HB3 H 2.200 0.00 1 133 . 21 GLU C C 180.390 0.10 1 134 . 22 VAL N N 126.050 0.20 1 135 . 22 VAL H H 8.230 0.02 1 136 . 22 VAL CA C 67.840 0.10 1 137 . 22 VAL HA H 3.570 0.00 1 138 . 22 VAL CB C 31.350 0.10 1 139 . 22 VAL HB H 2.250 0.00 1 140 . 22 VAL C C 176.870 0.10 1 141 . 23 LYS N N 124.080 0.20 1 142 . 23 LYS H H 8.720 0.02 1 143 . 23 LYS CA C 60.630 0.10 1 144 . 23 LYS HA H 3.570 0.00 1 145 . 23 LYS CB C 32.170 0.10 1 146 . 23 LYS HB2 H 1.970 0.00 1 147 . 23 LYS HB3 H 1.970 0.00 1 148 . 23 LYS HE2 H 4.180 0.00 1 149 . 23 LYS HE3 H 4.180 0.00 1 150 . 23 LYS C C 178.740 0.10 1 151 . 24 ALA N N 125.170 0.20 1 152 . 24 ALA H H 8.180 0.02 1 153 . 24 ALA CA C 55.210 0.10 1 154 . 24 ALA HA H 4.070 0.00 1 155 . 24 ALA HB H 1.530 0.00 1 156 . 24 ALA CB C 18.860 0.10 1 157 . 24 ALA C C 179.640 0.10 1 158 . 25 PHE N N 121.680 0.20 1 159 . 25 PHE H H 7.790 0.02 1 160 . 25 PHE CA C 61.480 0.10 1 161 . 25 PHE HA H 4.260 0.00 1 162 . 25 PHE CB C 40.120 0.10 1 163 . 25 PHE HB2 H 3.510 0.00 1 164 . 25 PHE HB3 H 3.210 0.00 1 165 . 25 PHE C C 177.540 0.10 1 166 . 26 VAL N N 121.240 0.20 1 167 . 26 VAL H H 8.780 0.02 1 168 . 26 VAL CA C 66.950 0.10 1 169 . 26 VAL HA H 3.290 0.00 1 170 . 26 VAL CB C 32.040 0.10 1 171 . 26 VAL HB H 2.160 0.00 1 172 . 26 VAL C C 178.070 0.10 1 173 . 27 SER N N 116.220 0.20 1 174 . 27 SER H H 8.270 0.02 1 175 . 27 SER CA C 60.900 0.10 1 176 . 27 SER HA H 4.930 0.00 1 177 . 27 SER CB C 63.320 0.10 1 178 . 27 SER HB2 H 4.020 0.00 1 179 . 27 SER HB3 H 4.020 0.00 1 180 . 27 SER C C 175.290 0.10 1 181 . 28 LYS N N 122.990 0.20 1 182 . 28 LYS H H 7.240 0.02 1 183 . 28 LYS CA C 58.350 0.10 1 184 . 28 LYS HA H 4.160 0.00 1 185 . 28 LYS CB C 34.250 0.10 1 186 . 28 LYS HB2 H 1.830 0.00 1 187 . 28 LYS HB3 H 1.830 0.00 1 188 . 28 LYS C C 177.540 0.10 1 189 . 29 LYS N N 119.710 0.20 1 190 . 29 LYS H H 7.590 0.02 1 191 . 29 LYS CA C 55.630 0.10 1 192 . 29 LYS HA H 4.350 0.00 1 193 . 29 LYS CB C 34.500 0.10 1 194 . 29 LYS HB2 H 1.720 0.00 1 195 . 29 LYS HB3 H 1.720 0.00 1 196 . 29 LYS C C 176.040 0.10 1 197 . 30 ARG N N 120.370 0.20 1 198 . 30 ARG H H 8.250 0.02 1 199 . 30 ARG CA C 54.910 0.10 1 200 . 30 ARG HA H 4.540 0.00 1 201 . 30 ARG CB C 31.900 0.10 1 202 . 30 ARG HB2 H 1.900 0.00 1 203 . 30 ARG HB3 H 1.800 0.00 1 204 . 30 ARG C C 172.740 0.10 1 205 . 31 ALA N N 124.520 0.20 1 206 . 31 ALA H H 8.020 0.02 1 207 . 31 ALA CA C 51.590 0.10 1 208 . 31 ALA HA H 4.430 0.00 1 209 . 31 ALA HB H 1.330 0.00 1 210 . 31 ALA CB C 18.860 0.10 1 211 . 31 ALA C C 177.990 0.10 1 212 . 32 ILE N N 127.140 0.20 1 213 . 32 ILE H H 8.590 0.02 1 214 . 32 ILE CA C 61.440 0.10 1 215 . 32 ILE HA H 4.100 0.00 1 216 . 32 ILE CB C 37.970 0.10 1 217 . 32 ILE HB H 1.860 0.00 1 218 . 32 ILE C C 176.190 0.10 1 219 . 33 LYS N N 133.470 0.20 1 220 . 33 LYS H H 9.480 0.02 1 221 . 33 LYS CA C 57.160 0.10 1 222 . 33 LYS HA H 4.480 0.00 1 223 . 33 LYS CB C 33.540 0.10 1 224 . 33 LYS HB2 H 1.910 0.00 1 225 . 33 LYS HB3 H 1.910 0.00 1 226 . 33 LYS C C 179.570 0.10 1 227 . 34 ASN N N 123.210 0.20 1 228 . 34 ASN H H 8.810 0.02 1 229 . 34 ASN CA C 51.610 0.10 1 230 . 34 ASN HA H 4.990 0.00 1 231 . 34 ASN CB C 38.630 0.10 1 232 . 34 ASN HB2 H 3.070 0.00 1 233 . 34 ASN HB3 H 2.660 0.00 1 234 . 34 ASN C C 174.840 0.10 1 235 . 35 GLU N N 128.230 0.20 1 236 . 35 GLU H H 8.940 0.02 1 237 . 35 GLU HA H 4.190 0.00 1 238 . 35 GLU HB2 H 1.650 0.00 1 239 . 35 GLU HB3 H 1.840 0.00 1 240 . 35 GLU CA C 59.740 0.10 1 241 . 35 GLU CB C 29.150 0.10 1 242 . 35 GLU C C 177.540 0.10 1 243 . 36 GLN N N 121.680 0.20 1 244 . 36 GLN H H 8.440 0.02 1 245 . 36 GLN CA C 59.530 0.10 1 246 . 36 GLN CB C 28.300 0.10 1 247 . 36 GLN HA H 4.680 0.00 1 248 . 36 GLN HB2 H 2.190 0.00 1 249 . 36 GLN HB3 H 2.190 0.00 1 250 . 36 GLN C C 178.820 0.10 1 251 . 37 LEU N N 123.420 0.20 1 252 . 37 LEU H H 7.580 0.02 1 253 . 37 LEU CA C 57.890 0.10 1 254 . 37 LEU HA H 4.180 0.00 1 255 . 37 LEU CB C 41.800 0.10 1 256 . 37 LEU HB2 H 1.970 0.00 1 257 . 37 LEU HB3 H 1.630 0.00 1 258 . 37 LEU C C 177.990 0.10 1 259 . 38 LEU N N 122.330 0.20 1 260 . 38 LEU H H 7.280 0.02 1 261 . 38 LEU CA C 58.370 0.10 1 262 . 38 LEU HA H 4.180 0.00 1 263 . 38 LEU CB C 41.360 0.10 1 264 . 38 LEU HB2 H 2.550 0.00 1 265 . 38 LEU HB3 H 1.440 0.00 1 266 . 38 LEU C C 178.440 0.10 1 267 . 39 GLN N N 121.460 0.20 1 268 . 39 GLN H H 8.670 0.02 1 269 . 39 GLN CA C 60.030 0.10 1 270 . 39 GLN HA H 4.000 0.00 1 271 . 39 GLN CB C 28.480 0.10 1 272 . 39 GLN HB2 H 2.270 0.00 1 273 . 39 GLN HB3 H 2.050 0.00 1 274 . 39 GLN C C 178.220 0.10 1 275 . 40 LEU N N 123.300 0.20 1 276 . 40 LEU H H 8.050 0.02 1 277 . 40 LEU CA C 58.140 0.10 1 278 . 40 LEU HA H 4.010 0.00 1 279 . 40 LEU CB C 42.600 0.10 1 280 . 40 LEU HB2 H 1.500 0.00 1 281 . 40 LEU HB3 H 1.200 0.00 1 282 . 40 LEU C C 179.570 0.10 1 283 . 41 ILE N N 124.300 0.20 1 284 . 41 ILE H H 8.280 0.02 1 285 . 41 ILE CA C 66.360 0.10 1 286 . 41 ILE HA H 4.030 0.00 1 287 . 41 ILE CB C 38.620 0.10 1 288 . 41 ILE HB H 1.620 0.00 1 289 . 41 ILE C C 177.090 0.10 1 290 . 42 PHE N N 123.420 0.20 1 291 . 42 PHE H H 8.830 0.02 1 292 . 42 PHE CA C 63.340 0.10 1 293 . 42 PHE HA H 4.950 0.00 1 294 . 42 PHE CB C 40.550 0.10 1 295 . 42 PHE HB2 H 3.740 0.00 1 296 . 42 PHE HB3 H 3.600 0.00 1 297 . 42 PHE C C 176.640 0.10 1 298 . 43 LYS N N 118.920 0.20 1 299 . 43 LYS H H 8.620 0.02 1 300 . 43 LYS CA C 59.300 0.10 1 301 . 43 LYS HA H 4.130 0.00 1 302 . 43 LYS CB C 32.860 0.10 1 303 . 43 LYS HB2 H 2.202 0.00 1 304 . 43 LYS HB3 H 2.350 0.00 1 305 . 43 LYS C C 178.140 0.10 1 306 . 44 SER N N 116.220 0.20 1 307 . 44 SER H H 7.660 0.02 1 308 . 44 SER CA C 63.030 0.10 1 309 . 44 SER HA H 4.210 0.00 1 310 . 44 SER CB C 63.870 0.10 1 311 . 44 SER HB2 H 3.980 0.00 1 312 . 44 SER HB3 H 3.980 0.00 1 313 . 44 SER C C 174.990 0.10 1 314 . 45 ILE N N 124.300 0.20 1 315 . 45 ILE H H 7.490 0.02 1 316 . 45 ILE CA C 62.990 0.10 1 317 . 45 ILE HA H 3.630 0.00 1 318 . 45 ILE CB C 38.000 0.10 1 319 . 45 ILE HB H 1.390 0.00 1 320 . 45 ILE C C 177.240 0.10 1 321 . 46 ASP N N 121.660 0.20 1 322 . 46 ASP H H 7.450 0.02 1 323 . 46 ASP CA C 52.820 0.10 1 324 . 46 ASP HA H 4.430 0.00 1 325 . 46 ASP CB C 38.760 0.10 1 326 . 46 ASP HB2 H 2.680 0.00 1 327 . 46 ASP HB3 H 2.200 0.00 1 328 . 46 ASP C C 176.190 0.10 1 329 . 47 ALA N N 133.470 0.20 1 330 . 47 ALA H H 7.850 0.02 1 331 . 47 ALA CA C 55.070 0.10 1 332 . 47 ALA HA H 4.090 0.00 1 333 . 47 ALA HB H 1.600 0.00 1 334 . 47 ALA CB C 19.690 0.10 1 335 . 47 ALA C C 179.120 0.10 1 336 . 48 ASP N N 116.440 0.20 1 337 . 48 ASP H H 8.200 0.02 1 338 . 48 ASP CA C 53.040 0.10 1 339 . 48 ASP HA H 4.700 0.00 1 340 . 48 ASP CB C 39.860 0.10 1 341 . 48 ASP HB2 H 3.160 0.00 1 342 . 48 ASP HB3 H 2.770 0.00 1 343 . 48 ASP C C 177.990 0.10 1 344 . 49 GLY N N 111.600 0.20 1 345 . 49 GLY H H 7.840 0.02 1 346 . 49 GLY CA C 47.220 0.10 1 347 . 49 GLY HA3 H 3.870 0.00 2 348 . 49 GLY C C 175.140 0.10 1 349 . 50 ASN N N 121.900 0.20 1 350 . 50 ASN H H 8.300 0.02 1 351 . 50 ASN CA C 52.860 0.10 1 352 . 50 ASN HA H 4.680 0.00 1 353 . 50 ASN CB C 37.800 0.10 1 354 . 50 ASN HB2 H 3.380 0.00 1 355 . 50 ASN HB3 H 2.740 0.00 1 356 . 50 ASN C C 173.040 0.10 1 357 . 51 GLY N N 117.090 0.20 1 358 . 51 GLY H H 10.780 0.02 1 359 . 51 GLY CA C 45.740 0.10 1 360 . 51 GLY HA2 H 4.430 0.00 2 361 . 51 GLY HA3 H 3.750 0.00 2 362 . 51 GLY C C 174.390 0.10 1 363 . 52 GLU N N 119.710 0.20 1 364 . 52 GLU H H 7.720 0.02 1 365 . 52 GLU CA C 53.810 0.10 1 366 . 52 GLU HA H 5.090 0.00 1 367 . 52 GLU CB C 33.410 0.10 1 368 . 52 GLU HB2 H 1.830 0.00 1 369 . 52 GLU HB3 H 1.830 0.00 1 370 . 52 GLU C C 174.390 0.10 1 371 . 53 ILE N N 130.630 0.20 1 372 . 53 ILE H H 9.790 0.02 1 373 . 53 ILE CA C 60.130 0.10 1 374 . 53 ILE HA H 4.980 0.00 1 375 . 53 ILE CB C 38.480 0.10 1 376 . 53 ILE HB H 2.050 0.00 1 377 . 53 ILE C C 175.810 0.10 1 378 . 54 ASP N N 132.160 0.20 1 379 . 54 ASP H H 8.980 0.02 1 380 . 54 ASP CA C 52.510 0.10 1 381 . 54 ASP HA H 5.280 0.00 1 382 . 54 ASP CB C 42.200 0.10 1 383 . 54 ASP HB2 H 3.450 0.00 1 384 . 54 ASP HB3 H 2.770 0.00 1 385 . 54 ASP C C 176.570 0.10 1 386 . 55 GLN N N 119.270 0.20 1 387 . 55 GLN H H 8.660 0.02 1 388 . 55 GLN CA C 59.970 0.10 1 389 . 55 GLN HA H 3.290 0.00 1 390 . 55 GLN CB C 28.600 0.10 1 391 . 55 GLN HB2 H 1.720 0.00 1 392 . 55 GLN HB3 H 1.550 0.00 1 393 . 55 GLN C C 178.590 0.10 1 394 . 56 ASN N N 123.500 0.20 1 395 . 56 ASN H H 8.400 0.02 1 396 . 56 ASN CA C 56.340 0.10 1 397 . 56 ASN HA H 4.600 0.00 1 398 . 56 ASN CB C 38.620 0.10 1 399 . 56 ASN HB2 H 3.100 0.00 1 400 . 56 ASN HB3 H 2.900 0.00 1 401 . 56 ASN C C 178.222 0.10 1 402 . 57 GLU N N 126.700 0.20 1 403 . 57 GLU H H 9.130 0.02 1 404 . 57 GLU CA C 59.190 0.10 1 405 . 57 GLU HA H 4.050 0.00 1 406 . 57 GLU CB C 30.110 0.10 1 407 . 57 GLU HB2 H 2.470 0.00 1 408 . 57 GLU HB3 H 2.470 0.00 1 409 . 57 GLU C C 180.170 0.10 1 410 . 58 PHE N N 122.110 0.20 1 411 . 58 PHE H H 8.920 0.02 1 412 . 58 PHE CA C 62.180 0.10 1 413 . 58 PHE HA H 4.080 0.00 1 414 . 58 PHE CB C 40.130 0.10 1 415 . 58 PHE HB2 H 3.210 0.00 1 416 . 58 PHE HB3 H 3.210 0.00 1 417 . 58 PHE C C 176.570 0.10 1 418 . 59 ALA N N 124.300 0.20 1 419 . 59 ALA H H 8.230 0.02 1 420 . 59 ALA CA C 55.370 0.10 1 421 . 59 ALA HA H 4.070 0.00 1 422 . 59 ALA HB H 1.660 0.00 1 423 . 59 ALA CB C 18.730 0.10 1 424 . 59 ALA C C 180.390 0.10 1 425 . 60 LYS N N 120.370 0.20 1 426 . 60 LYS H H 7.920 0.02 1 427 . 60 LYS CA C 58.760 0.10 1 428 . 60 LYS HA H 4.100 0.00 1 429 . 60 LYS CB C 32.750 0.10 1 430 . 60 LYS HB2 H 1.970 0.00 1 431 . 60 LYS HB3 H 1.970 0.00 1 432 . 60 LYS C C 178.070 0.10 1 433 . 61 PHE N N 121.680 0.20 1 434 . 61 PHE H H 7.380 0.02 1 435 . 61 PHE CA C 59.250 0.10 1 436 . 61 PHE CB C 40.520 0.10 1 437 . 61 PHE HA H 4.600 0.00 1 438 . 61 PHE HB2 H 3.210 0.00 1 439 . 61 PHE HB3 H 2.960 0.00 1 440 . 61 PHE C C 176.490 0.10 1 441 . 62 TYR N N 124.300 0.20 1 442 . 62 TYR H H 8.420 0.02 1 443 . 62 TYR HA H 4.590 0.00 1 444 . 62 TYR HB2 H 3.030 0.00 1 445 . 62 TYR HB3 H 2.910 0.00 1 446 . 62 TYR CA C 61.070 0.10 1 447 . 62 TYR CB C 38.360 0.10 1 448 . 62 TYR C C 176.790 0.10 1 449 . 63 GLY N N 135.660 0.20 1 450 . 63 GLY H H 8.340 0.02 1 451 . 63 GLY CA C 46.800 0.10 1 452 . 63 GLY HA2 H 3.850 0.00 2 453 . 63 GLY HA3 H 3.720 0.00 2 454 . 63 GLY C C 175.660 0.10 1 455 . 64 SER N N 118.400 0.20 1 456 . 64 SER H H 7.910 0.02 1 457 . 64 SER CA C 60.800 0.10 1 458 . 64 SER HA H 4.680 0.00 1 459 . 64 SER CB C 63.750 0.10 1 460 . 64 SER HB2 H 4.290 0.00 1 461 . 64 SER HB3 H 3.740 0.00 1 462 . 64 SER C C 173.943 0.10 1 463 . 65 ILE N N 116.870 0.20 1 464 . 65 ILE H H 7.080 0.02 1 465 . 65 ILE CA C 60.320 0.10 1 466 . 65 ILE HA H 4.370 0.00 1 467 . 65 ILE CB C 40.000 0.10 1 468 . 65 ILE HB H 1.770 0.00 1 469 . 65 ILE C C 175.740 0.10 1 470 . 66 GLN N N 126.700 0.20 1 471 . 66 GLN H H 7.360 0.02 1 472 . 66 GLN CA C 57.580 0.10 1 473 . 66 GLN HA H 3.790 0.00 1 474 . 66 GLN CB C 28.200 0.10 1 475 . 66 GLN HB2 H 2.270 0.00 1 476 . 66 GLN HB3 H 2.270 0.00 1 477 . 66 GLN C C 176.790 0.10 1 478 . 67 GLY N N 116.970 0.20 1 479 . 67 GLY H H 8.880 0.02 1 480 . 67 GLY CA C 45.620 0.10 1 481 . 67 GLY HA2 H 4.400 0.00 2 482 . 67 GLY HA3 H 4.000 0.00 2 483 . 67 GLY C C 174.310 0.10 1 484 . 68 GLN N N 121.690 0.20 1 485 . 68 GLN H H 7.710 0.02 1 486 . 68 GLN HA H 4.400 0.00 1 487 . 68 GLN HB2 H 1.860 0.00 1 488 . 68 GLN HB3 H 1.860 0.00 1 489 . 68 GLN CA C 54.690 0.10 1 490 . 68 GLN CB C 29.430 0.10 1 491 . 68 GLN C C 174.910 0.10 1 492 . 69 ASP N N 125.830 0.20 1 493 . 69 ASP H H 8.060 0.02 1 494 . 69 ASP CA C 53.430 0.10 1 495 . 69 ASP HA H 4.730 0.00 1 496 . 69 ASP CB C 42.460 0.10 1 497 . 69 ASP HB2 H 2.930 0.00 1 498 . 69 ASP HB3 H 2.710 0.00 1 499 . 69 ASP C C 176.940 0.10 1 500 . 70 LEU N N 128.890 0.20 1 501 . 70 LEU H H 8.800 0.02 1 502 . 70 LEU CA C 57.010 0.10 1 503 . 70 LEU HA H 4.180 0.00 1 504 . 70 LEU CB C 41.650 0.10 1 505 . 70 LEU HB2 H 1.830 0.00 1 506 . 70 LEU HB3 H 1.600 0.00 1 507 . 70 LEU C C 176.270 0.10 1 508 . 71 SER N N 116.870 0.20 1 509 . 71 SER H H 8.740 0.02 1 510 . 71 SER CA C 59.460 0.10 1 511 . 71 SER HA H 4.350 0.00 1 512 . 71 SER CB C 64.000 0.10 1 513 . 71 SER HB2 H 4.020 0.00 1 514 . 71 SER HB3 H 4.020 0.00 1 515 . 71 SER C C 174.390 0.10 1 516 . 72 ASP N N 127.360 0.20 1 517 . 72 ASP H H 7.470 0.02 1 518 . 72 ASP CA C 54.380 0.10 1 519 . 72 ASP HA H 4.500 0.00 1 520 . 72 ASP CB C 42.430 0.10 1 521 . 72 ASP HB2 H 3.020 0.00 1 522 . 72 ASP HB3 H 2.830 0.00 1 523 . 72 ASP C C 178.140 0.10 1 524 . 73 ASP N N 131.510 0.20 1 525 . 73 ASP H H 9.040 0.02 1 526 . 73 ASP CA C 57.570 0.10 1 527 . 73 ASP HA H 4.680 0.00 1 528 . 73 ASP CB C 41.370 0.10 1 529 . 73 ASP HB2 H 2.800 0.00 1 530 . 73 ASP HB3 H 2.800 0.00 1 531 . 73 ASP C C 178.140 0.10 1 532 . 74 LYS N N 120.800 0.20 1 533 . 74 LYS H H 8.810 0.02 1 534 . 74 LYS HA H 4.720 0.00 1 535 . 74 LYS HB2 H 2.270 0.00 1 536 . 74 LYS HB3 H 1.860 0.00 1 537 . 74 LYS CA C 55.320 0.10 1 538 . 74 LYS CB C 32.310 0.10 1 539 . 74 LYS C C 177.170 0.10 1 540 . 75 ILE N N 122.330 0.20 1 541 . 75 ILE H H 7.710 0.02 1 542 . 75 ILE CA C 62.500 0.10 1 543 . 75 ILE HA H 4.090 0.00 1 544 . 75 ILE CB C 37.390 0.10 1 545 . 75 ILE HB H 2.080 0.00 1 546 . 75 ILE C C 175.590 0.10 1 547 . 76 GLY N N 112.290 0.20 1 548 . 76 GLY H H 8.780 0.02 1 549 . 76 GLY CA C 48.110 0.10 1 550 . 76 GLY HA3 H 3.710 0.00 2 551 . 76 GLY C C 174.760 0.10 1 552 . 77 LEU N N 123.420 0.20 1 553 . 77 LEU H H 7.530 0.02 1 554 . 77 LEU CA C 57.810 0.10 1 555 . 77 LEU HA H 4.380 0.00 1 556 . 77 LEU CB C 42.840 0.10 1 557 . 77 LEU HB2 H 1.970 0.00 1 558 . 77 LEU HB3 H 1.580 0.00 1 559 . 77 LEU C C 179.040 0.10 1 560 . 78 LYS N N 122.110 0.20 1 561 . 78 LYS H H 8.090 0.02 1 562 . 78 LYS CA C 60.860 0.10 1 563 . 78 LYS HA H 4.020 0.00 1 564 . 78 LYS CB C 33.130 0.10 1 565 . 78 LYS HB2 H 2.000 0.00 1 566 . 78 LYS HB3 H 2.000 0.00 1 567 . 78 LYS C C 179.340 0.10 1 568 . 79 VAL N N 121.900 0.20 1 569 . 79 VAL H H 8.560 0.02 1 570 . 79 VAL CA C 66.700 0.10 1 571 . 79 VAL HA H 3.680 0.00 1 572 . 79 VAL CB C 31.900 0.10 1 573 . 79 VAL HB H 2.270 0.00 1 574 . 79 VAL C C 175.210 0.10 1 575 . 80 LEU N N 122.500 0.20 1 576 . 80 LEU H H 8.310 0.02 1 577 . 80 LEU HA H 3.950 0.00 1 578 . 80 LEU HB2 H 2.080 0.00 1 579 . 80 LEU HB3 H 1.800 0.00 1 580 . 80 LEU CA C 59.500 0.10 1 581 . 80 LEU CB C 42.320 0.10 1 582 . 80 LEU C C 177.540 0.10 1 583 . 81 TYR N N 120.800 0.20 1 584 . 81 TYR H H 8.450 0.02 1 585 . 81 TYR CA C 62.920 0.10 1 586 . 81 TYR HA H 4.130 0.00 1 587 . 81 TYR CB C 38.630 0.10 1 588 . 81 TYR HB2 H 3.080 0.00 1 589 . 81 TYR HB3 H 3.080 0.00 1 590 . 81 TYR C C 176.940 0.10 1 591 . 82 LYS N N 118.400 0.20 1 592 . 82 LYS H H 7.390 0.02 1 593 . 82 LYS CA C 58.940 0.10 1 594 . 82 LYS HA H 4.040 0.00 1 595 . 82 LYS CB C 32.580 0.10 1 596 . 82 LYS HB2 H 2.100 0.00 1 597 . 82 LYS HB3 H 2.100 0.00 1 598 . 82 LYS C C 179.270 0.10 1 599 . 83 LEU N N 121.020 0.20 1 600 . 83 LEU H H 7.880 0.02 1 601 . 83 LEU CA C 57.060 0.10 1 602 . 83 LEU HA H 4.070 0.00 1 603 . 83 LEU CB C 41.920 0.10 1 604 . 83 LEU HB2 H 1.940 0.00 1 605 . 83 LEU HB3 H 1.440 0.00 1 606 . 83 LEU C C 178.222 0.10 1 607 . 84 MET N N 119.060 0.20 1 608 . 84 MET H H 7.340 0.02 1 609 . 84 MET CA C 57.890 0.10 1 610 . 84 MET HA H 3.710 0.00 1 611 . 84 MET CB C 35.600 0.10 1 612 . 84 MET HB2 H 1.330 0.00 1 613 . 84 MET HB3 H 0.560 0.00 1 614 . 84 MET C C 177.090 0.10 1 615 . 85 ASP N N 122.050 0.20 1 616 . 85 ASP H H 7.640 0.02 1 617 . 85 ASP CA C 52.980 0.10 1 618 . 85 ASP HA H 4.480 0.00 1 619 . 85 ASP CB C 38.480 0.10 1 620 . 85 ASP HB2 H 2.070 0.00 1 621 . 85 ASP HB3 H 1.800 0.00 1 622 . 85 ASP C C 178.140 0.10 1 623 . 86 VAL N N 125.830 0.20 1 624 . 86 VAL H H 7.760 0.02 1 625 . 86 VAL CA C 65.680 0.10 1 626 . 86 VAL HA H 3.820 0.00 1 627 . 86 VAL CB C 32.180 0.10 1 628 . 86 VAL HB H 2.220 0.00 1 629 . 86 VAL C C 177.470 0.10 1 630 . 87 ASP N N 119.270 0.20 1 631 . 87 ASP H H 7.820 0.02 1 632 . 87 ASP CA C 53.080 0.10 1 633 . 87 ASP HA H 4.650 0.00 1 634 . 87 ASP CB C 39.500 0.10 1 635 . 87 ASP HB2 H 3.100 0.00 1 636 . 87 ASP HB3 H 3.100 0.00 1 637 . 87 ASP C C 177.840 0.10 1 638 . 88 GLY N N 111.850 0.20 1 639 . 88 GLY H H 7.840 0.02 1 640 . 88 GLY CA C 47.500 0.10 1 641 . 88 GLY HA2 H 3.870 0.00 2 642 . 88 GLY HA3 H 4.100 0.00 2 643 . 88 GLY C C 174.910 0.10 1 644 . 89 ASP N N 122.770 0.20 1 645 . 89 ASP H H 8.110 0.02 1 646 . 89 ASP CA C 53.770 0.10 1 647 . 89 ASP HA H 4.460 0.00 1 648 . 89 ASP CB C 40.550 0.10 1 649 . 89 ASP HB2 H 2.960 0.00 1 650 . 89 ASP HB3 H 2.410 0.00 1 651 . 89 ASP C C 177.771 0.10 1 652 . 90 GLY N N 117.090 0.20 1 653 . 90 GLY H H 10.600 0.02 1 654 . 90 GLY CA C 46.650 0.10 1 655 . 90 GLY HA2 H 4.090 0.00 2 656 . 90 GLY HA3 H 3.750 0.00 2 657 . 90 GLY C C 174.090 0.10 1 658 . 91 LYS N N 122.550 0.20 1 659 . 91 LYS H H 7.940 0.02 1 660 . 91 LYS HA H 4.460 0.00 1 661 . 91 LYS HB2 H 1.690 0.00 1 662 . 91 LYS HB3 H 1.690 0.00 1 663 . 91 LYS CA C 55.410 0.10 1 664 . 91 LYS CB C 46.600 0.10 1 665 . 91 LYS C C 174.240 0.10 1 666 . 92 LEU N N 128.670 0.20 1 667 . 92 LEU H H 8.580 0.02 1 668 . 92 LEU CA C 53.480 0.10 1 669 . 92 LEU HA H 5.450 0.00 1 670 . 92 LEU CB C 42.470 0.10 1 671 . 92 LEU HB2 H 1.640 0.00 1 672 . 92 LEU HB3 H 1.420 0.00 1 673 . 92 LEU C C 177.380 0.10 1 674 . 93 THR N N 119.270 0.20 1 675 . 93 THR H H 8.890 0.02 1 676 . 93 THR CA C 60.030 0.10 1 677 . 93 THR HA H 4.790 0.00 1 678 . 93 THR CB C 71.420 0.10 1 679 . 93 THR HB H 4.590 0.00 1 680 . 93 THR C C 175.294 0.10 1 681 . 94 LYS N N 124.520 0.20 1 682 . 94 LYS H H 9.200 0.02 1 683 . 94 LYS CA C 60.200 0.10 1 684 . 94 LYS HA H 4.340 0.00 1 685 . 94 LYS CB C 40.550 0.10 1 686 . 94 LYS HB2 H 1.960 0.00 1 687 . 94 LYS HB3 H 1.960 0.00 1 688 . 94 LYS C C 174.318 0.10 1 689 . 95 GLU N N 123.210 0.20 1 690 . 95 GLU H H 8.760 0.02 1 691 . 95 GLU HA H 4.120 0.00 1 692 . 95 GLU HB2 H 2.020 0.00 1 693 . 95 GLU HB3 H 2.160 0.00 1 694 . 95 GLU CA C 60.040 0.10 1 695 . 95 GLU CB C 29.290 0.10 1 696 . 95 GLU C C 179.340 0.10 1 697 . 96 GLU N N 124.740 0.20 1 698 . 96 GLU H H 7.930 0.02 1 699 . 96 GLU CA C 59.910 0.10 1 700 . 96 GLU HA H 4.070 0.00 1 701 . 96 GLU CB C 30.390 0.10 1 702 . 96 GLU HB2 H 2.360 0.00 1 703 . 96 GLU HB3 H 2.160 0.00 1 704 . 96 GLU C C 180.390 0.10 1 705 . 97 VAL N N 124.080 0.20 1 706 . 97 VAL H H 8.450 0.02 1 707 . 97 VAL CA C 67.040 0.10 1 708 . 97 VAL HA H 3.740 0.00 1 709 . 97 VAL CB C 32.760 0.10 1 710 . 97 VAL HB H 2.300 0.00 1 711 . 97 VAL C C 177.770 0.10 1 712 . 98 THR N N 117.530 0.20 1 713 . 98 THR H H 8.870 0.02 1 714 . 98 THR CA C 67.430 0.10 1 715 . 98 THR HA H 4.320 0.00 1 716 . 98 THR CB C 68.810 0.10 1 717 . 98 THR HB H 3.980 0.00 1 718 . 98 THR C C 177.020 0.10 1 719 . 99 SER N N 119.270 0.20 1 720 . 99 SER H H 8.380 0.02 1 721 . 99 SER CA C 62.250 0.10 1 722 . 99 SER HA H 4.200 0.00 1 723 . 99 SER CB C 63.180 0.10 1 724 . 99 SER HB2 H 4.130 0.00 1 725 . 99 SER HB3 H 4.130 0.00 1 726 . 99 SER C C 176.720 0.10 1 727 . 100 PHE N N 125.390 0.20 1 728 . 100 PHE H H 7.650 0.02 1 729 . 100 PHE CA C 62.200 0.10 1 730 . 100 PHE HA H 4.130 0.00 1 731 . 100 PHE CB C 39.000 0.10 1 732 . 100 PHE HB2 H 3.400 0.00 1 733 . 100 PHE HB3 H 2.910 0.00 1 734 . 100 PHE C C 176.640 0.10 1 735 . 101 PHE N N 118.180 0.20 1 736 . 101 PHE H H 7.950 0.02 1 737 . 101 PHE CA C 63.640 0.10 1 738 . 101 PHE HA H 4.180 0.00 1 739 . 101 PHE CB C 38.480 0.10 1 740 . 101 PHE HB2 H 3.650 0.00 1 741 . 101 PHE HB3 H 2.880 0.00 1 742 . 101 PHE C C 178.370 0.10 1 743 . 102 LYS N N 124.080 0.20 1 744 . 102 LYS H H 8.700 0.02 1 745 . 102 LYS CA C 60.070 0.10 1 746 . 102 LYS HA H 4.160 0.00 1 747 . 102 LYS CB C 32.860 0.10 1 748 . 102 LYS HB2 H 1.970 0.00 1 749 . 102 LYS HB3 H 1.970 0.00 1 750 . 102 LYS C C 180.240 0.10 1 751 . 103 LYS N N 124.300 0.20 1 752 . 103 LYS H H 7.720 0.02 1 753 . 103 LYS CA C 59.180 0.10 1 754 . 103 LYS HA H 3.960 0.00 1 755 . 103 LYS CB C 31.490 0.10 1 756 . 103 LYS HB2 H 1.550 0.00 1 757 . 103 LYS HB3 H 1.780 0.00 1 758 . 103 LYS C C 177.621 0.10 1 759 . 104 HIS N N 117.530 0.20 1 760 . 104 HIS H H 6.770 0.02 1 761 . 104 HIS CA C 56.340 0.10 1 762 . 104 HIS HA H 4.680 0.00 1 763 . 104 HIS CB C 31.630 0.10 1 764 . 104 HIS HB2 H 3.290 0.00 1 765 . 104 HIS HB3 H 2.460 0.00 1 766 . 104 HIS C C 175.069 0.10 1 767 . 105 GLY N N 111.850 0.20 1 768 . 105 GLY H H 7.870 0.02 1 769 . 105 GLY CA C 46.840 0.10 1 770 . 105 GLY HA3 H 4.260 0.00 2 771 . 105 GLY C C 174.700 0.10 1 772 . 106 ILE N N 120.150 0.20 1 773 . 106 ILE H H 8.050 0.02 1 774 . 106 ILE CA C 59.630 0.10 1 775 . 106 ILE HA H 4.820 0.00 1 776 . 106 ILE CB C 38.760 0.10 1 777 . 106 ILE HB H 2.180 0.00 1 778 . 106 ILE C C 176.270 0.10 1 779 . 107 GLU N N 126.700 0.20 1 780 . 107 GLU H H 8.670 0.02 1 781 . 107 GLU CA C 59.650 0.10 1 782 . 107 GLU HA H 3.960 0.00 1 783 . 107 GLU CB C 30.400 0.10 1 784 . 107 GLU HB2 H 2.330 0.00 1 785 . 107 GLU HB3 H 2.330 0.00 1 786 . 107 GLU C C 178.140 0.10 1 787 . 108 LYS N N 120.800 0.20 1 788 . 108 LYS H H 8.700 0.02 1 789 . 108 LYS CA C 59.130 0.10 1 790 . 108 LYS HA H 4.180 0.00 1 791 . 108 LYS CB C 32.060 0.10 1 792 . 108 LYS HB2 H 1.940 0.00 1 793 . 108 LYS HB3 H 1.940 0.00 1 794 . 108 LYS C C 178.440 0.10 1 795 . 109 VAL N N 123.640 0.20 1 796 . 109 VAL H H 7.930 0.02 1 797 . 109 VAL CA C 64.850 0.10 1 798 . 109 VAL HA H 3.680 0.00 1 799 . 109 VAL CB C 31.900 0.10 1 800 . 109 VAL HB H 1.530 0.00 1 801 . 109 VAL C C 177.320 0.10 1 802 . 110 ALA N N 124.740 0.20 1 803 . 110 ALA H H 7.880 0.02 1 804 . 110 ALA CA C 55.640 0.10 1 805 . 110 ALA HA H 3.630 0.00 1 806 . 110 ALA HB H 1.610 0.00 1 807 . 110 ALA CB C 19.420 0.10 1 808 . 110 ALA C C 178.890 0.10 1 809 . 111 GLU N N 117.960 0.20 1 810 . 111 GLU H H 7.650 0.02 1 811 . 111 GLU CA C 59.210 0.10 1 812 . 111 GLU HA H 3.980 0.00 1 813 . 111 GLU CB C 28.890 0.10 1 814 . 111 GLU HB2 H 2.080 0.00 1 815 . 111 GLU HB3 H 2.380 0.00 1 816 . 111 GLU C C 178.890 0.10 1 817 . 112 GLN N N 120.150 0.20 1 818 . 112 GLN H H 7.250 0.02 1 819 . 112 GLN CA C 58.250 0.10 1 820 . 112 GLN HA H 4.120 0.00 1 821 . 112 GLN CB C 29.150 0.10 1 822 . 112 GLN HB2 H 2.550 0.00 1 823 . 112 GLN HB3 H 2.550 0.00 1 824 . 112 GLN C C 178.822 0.10 1 825 . 113 VAL N N 122.550 0.20 1 826 . 113 VAL H H 7.820 0.02 1 827 . 113 VAL CA C 66.080 0.10 1 828 . 113 VAL HA H 3.440 0.00 1 829 . 113 VAL CB C 31.080 0.10 1 830 . 113 VAL HB H 2.020 0.00 1 831 . 113 VAL C C 177.470 0.10 1 832 . 114 MET N N 117.030 0.20 1 833 . 114 MET H H 7.730 0.02 1 834 . 114 MET CA C 56.070 0.10 1 835 . 114 MET HA H 4.510 0.00 1 836 . 114 MET CB C 31.900 0.10 1 837 . 114 MET HB2 H 2.220 0.00 1 838 . 114 MET HB3 H 2.080 0.00 1 839 . 114 MET C C 179.570 0.10 1 840 . 115 LYS N N 122.550 0.20 1 841 . 115 LYS H H 7.430 0.02 1 842 . 115 LYS CA C 58.130 0.10 1 843 . 115 LYS HA H 4.450 0.00 1 844 . 115 LYS CB C 31.900 0.10 1 845 . 115 LYS HB2 H 2.680 0.00 1 846 . 115 LYS HB3 H 2.680 0.00 1 847 . 115 LYS C C 176.870 0.10 1 848 . 116 ALA N N 122.990 0.20 1 849 . 116 ALA H H 8.030 0.02 1 850 . 116 ALA CA C 52.750 0.10 1 851 . 116 ALA HA H 4.150 0.00 1 852 . 116 ALA HB H 1.420 0.00 1 853 . 116 ALA CB C 17.770 0.10 1 854 . 116 ALA C C 177.770 0.10 1 855 . 117 ASP N N 119.060 0.20 1 856 . 117 ASP H H 7.230 0.02 1 857 . 117 ASP CA C 53.460 0.10 1 858 . 117 ASP HA H 4.650 0.00 1 859 . 117 ASP CB C 38.850 0.10 1 860 . 117 ASP HB2 H 2.960 0.00 1 861 . 117 ASP HB3 H 2.330 0.00 1 862 . 117 ASP C C 175.960 0.10 1 863 . 118 ALA N N 135.660 0.20 1 864 . 118 ALA H H 7.970 0.02 1 865 . 118 ALA CA C 54.580 0.10 1 866 . 118 ALA HA H 4.210 0.00 1 867 . 118 ALA HB H 1.600 0.00 1 868 . 118 ALA CB C 19.830 0.10 1 869 . 118 ALA C C 178.440 0.10 1 870 . 119 ASN N N 114.690 0.20 1 871 . 119 ASN H H 7.980 0.02 1 872 . 119 ASN CA C 51.780 0.10 1 873 . 119 ASN HA H 4.870 0.00 1 874 . 119 ASN CB C 37.260 0.10 1 875 . 119 ASN HB2 H 3.320 0.00 1 876 . 119 ASN HB3 H 2.960 0.00 1 877 . 119 ASN C C 176.570 0.10 1 878 . 120 GLY N N 112.500 0.20 1 879 . 120 GLY H H 7.560 0.02 1 880 . 120 GLY CA C 47.590 0.10 1 881 . 120 GLY HA3 H 3.850 0.00 2 882 . 120 GLY C C 174.840 0.10 1 883 . 121 ASP N N 121.680 0.20 1 884 . 121 ASP H H 7.940 0.02 1 885 . 121 ASP CA C 53.520 0.10 1 886 . 121 ASP HA H 4.480 0.00 1 887 . 121 ASP CB C 40.270 0.10 1 888 . 121 ASP HB2 H 3.070 0.00 1 889 . 121 ASP HB3 H 2.490 0.00 1 890 . 121 ASP C C 176.720 0.10 1 891 . 122 GLY N N 114.470 0.20 1 892 . 122 GLY H H 9.920 0.02 1 893 . 122 GLY CA C 45.310 0.10 1 894 . 122 GLY HA2 H 4.150 0.00 2 895 . 122 GLY HA3 H 3.430 0.00 2 896 . 122 GLY C C 173.040 0.10 1 897 . 123 TYR N N 119.270 0.20 1 898 . 123 TYR H H 7.770 0.02 1 899 . 123 TYR CA C 54.790 0.10 1 900 . 123 TYR HA H 5.400 0.00 1 901 . 123 TYR CB C 41.500 0.10 1 902 . 123 TYR HB2 H 2.660 0.00 1 903 . 123 TYR HB3 H 2.740 0.00 1 904 . 123 TYR C C 175.070 0.10 1 905 . 124 ILE N N 128.010 0.20 1 906 . 124 ILE H H 9.680 0.02 1 907 . 124 ILE CA C 59.340 0.10 1 908 . 124 ILE HA H 5.370 0.00 1 909 . 124 ILE CB C 39.720 0.10 1 910 . 124 ILE HB H 2.050 0.00 1 911 . 124 ILE C C 178.440 0.10 1 912 . 125 THR N N 127.140 0.20 1 913 . 125 THR H H 9.460 0.02 1 914 . 125 THR CA C 61.100 0.10 1 915 . 125 THR HA H 4.870 0.00 1 916 . 125 THR CB C 71.000 0.10 1 917 . 125 THR HB H 4.680 0.00 1 918 . 125 THR C C 175.140 0.10 1 919 . 126 LEU N N 128.610 0.20 1 920 . 126 LEU H H 9.390 0.02 1 921 . 126 LEU CA C 59.050 0.10 1 922 . 126 LEU HA H 3.290 0.00 1 923 . 126 LEU CB C 40.410 0.10 1 924 . 126 LEU HB2 H 1.530 0.00 1 925 . 126 LEU HB3 H 1.370 0.00 1 926 . 126 LEU C C 177.770 0.10 1 927 . 127 GLU N N 118.840 0.20 1 928 . 127 GLU H H 8.590 0.02 1 929 . 127 GLU CA C 60.800 0.10 1 930 . 127 GLU HA H 3.870 0.00 1 931 . 127 GLU CB C 29.150 0.10 1 932 . 127 GLU HB2 H 2.080 0.00 1 933 . 127 GLU HB3 H 2.040 0.00 1 934 . 127 GLU C C 180.020 0.10 1 935 . 128 GLU N N 121.460 0.20 1 936 . 128 GLU H H 7.620 0.02 1 937 . 128 GLU CA C 59.000 0.10 1 938 . 128 GLU HA H 4.160 0.00 1 939 . 128 GLU CB C 30.050 0.10 1 940 . 128 GLU HB2 H 2.410 0.00 1 941 . 128 GLU HB3 H 2.100 0.00 1 942 . 128 GLU C C 179.640 0.10 1 943 . 129 PHE N N 125.170 0.20 1 944 . 129 PHE H H 8.760 0.02 1 945 . 129 PHE CA C 61.520 0.10 1 946 . 129 PHE HA H 4.150 0.00 1 947 . 129 PHE CB C 40.550 0.10 1 948 . 129 PHE HB2 H 3.210 0.00 1 949 . 129 PHE HB3 H 3.210 0.00 1 950 . 129 PHE C C 176.340 0.10 1 951 . 130 LEU N N 117.090 0.20 1 952 . 130 LEU H H 8.330 0.02 1 953 . 130 LEU CA C 56.870 0.10 1 954 . 130 LEU HA H 4.160 0.00 1 955 . 130 LEU CB C 41.230 0.10 1 956 . 130 LEU HB2 H 1.960 0.00 1 957 . 130 LEU HB3 H 1.550 0.00 1 958 . 130 LEU C C 177.920 0.10 1 959 . 131 GLU N N 119.710 0.20 1 960 . 131 GLU H H 7.410 0.02 1 961 . 131 GLU CA C 55.830 0.10 1 962 . 131 GLU HA H 4.400 0.00 1 963 . 131 GLU CB C 30.110 0.10 1 964 . 131 GLU HB2 H 2.330 0.00 1 965 . 131 GLU HB3 H 1.940 0.00 1 966 . 131 GLU C C 176.490 0.10 1 967 . 132 PHE N N 125.610 0.20 1 968 . 132 PHE H H 7.820 0.02 1 969 . 132 PHE CA C 57.980 0.10 1 970 . 132 PHE HA H 4.490 0.00 1 971 . 132 PHE CB C 40.400 0.10 1 972 . 132 PHE HB2 H 2.970 0.00 1 973 . 132 PHE HB3 H 2.970 0.00 1 974 . 132 PHE C C 173.790 0.10 1 975 . 133 SER N N 122.550 0.20 1 976 . 133 SER H H 7.020 0.02 1 977 . 133 SER CA C 57.120 0.10 1 978 . 133 SER HA H 4.150 0.00 1 979 . 133 SER CB C 64.280 0.10 1 980 . 133 SER HB2 H 3.550 0.00 1 981 . 133 SER HB3 H 3.550 0.00 1 982 . 133 SER C C 171.910 0.10 1 983 . 134 LEU N N 133.470 0.20 1 984 . 134 LEU H H 7.450 0.02 1 985 . 134 LEU CA C 57.020 0.10 1 986 . 134 LEU CB C 43.800 0.10 1 987 . 134 LEU HA H 3.900 0.00 1 988 . 134 LEU HB2 H 1.580 0.00 1 989 . 134 LEU HB3 H 1.380 0.00 1 stop_ save_