data_4706 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure and Binding Specificity of the Second N-Terminal Cellulose-Binding Domain from Cellulomonas fimi Endoglucanase C ; _BMRB_accession_number 4706 _BMRB_flat_file_name bmr4706.str _Entry_type original _Submission_date 2000-03-31 _Accession_date 2000-04-03 _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 Brun E. . . 2 Johnson P. E. . 3 Creagh L. A. . 4 Haynes C. A. . 5 Tomme P. . . 6 Webster P. . . 7 McIntosh L. P. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 808 "13C chemical shifts" 484 "15N chemical shifts" 155 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2000-05-26 original author . stop_ _Original_release_date 2000-05-26 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure and Binding Specificity of the Second N-Terminal Cellulose-Binding Domain from Cellulomonas fimi Endoglucanase C ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 20170870 _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Brun E. . . 2 Johnson P. E. . 3 Creagh A. L. . 4 Haynes C. A. . 5 Tomme P. . . 6 Webster P. . . 7 McIntosh L. P. . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 39 _Journal_issue 10 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2445 _Page_last 2458 _Year 2000 _Details . loop_ _Keyword CELLOOLIGOSACHARIDES CELLULASE 'CELLULOSE-BINDING DOMAIN' NMR 'PROTEIN- CARBOHYDRATE INTERACTION' stop_ save_ ################################## # Molecular system description # ################################## save_system_CBDN2 _Saveframe_category molecular_system _Mol_system_name 'CELLULOSE BINDING DOMAIN N2 FROM C. FIMI ENDOGLUCANASE C' _Abbreviation_common CBDN2 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CBDN2 $CBDN2 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Biological_function 'Binding to amorphous cellulose and soluble cellulosic derivatives' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_CBDN2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'ENDOGLUCANASE C CELLULOE BINDING DOMAIN N2' _Abbreviation_common CBDN2 _Molecular_mass 15868 _Mol_thiol_state 'all disulfide bound' _Details ; N-terminal Ala-Ser were introduced in the cloning vector. ; ############################## # Polymer residue sequence # ############################## _Residue_count 153 _Mol_residue_sequence ; ASLDSEVELLPHTSFAESLG PWSLYGTSEPVFADGRMCVD LPGGQGNPWDAGLVYNGVPV GEGESYVLSFTASATPDMPV RVLVGEGGGAYRTAFEQGSA PLTGEPATREYAFTSNLTFP PDGDAPGQVAFHLGKAGAYE FCISQVSLTTSAT ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 SER 3 LEU 4 ASP 5 SER 6 GLU 7 VAL 8 GLU 9 LEU 10 LEU 11 PRO 12 HIS 13 THR 14 SER 15 PHE 16 ALA 17 GLU 18 SER 19 LEU 20 GLY 21 PRO 22 TRP 23 SER 24 LEU 25 TYR 26 GLY 27 THR 28 SER 29 GLU 30 PRO 31 VAL 32 PHE 33 ALA 34 ASP 35 GLY 36 ARG 37 MET 38 CYS 39 VAL 40 ASP 41 LEU 42 PRO 43 GLY 44 GLY 45 GLN 46 GLY 47 ASN 48 PRO 49 TRP 50 ASP 51 ALA 52 GLY 53 LEU 54 VAL 55 TYR 56 ASN 57 GLY 58 VAL 59 PRO 60 VAL 61 GLY 62 GLU 63 GLY 64 GLU 65 SER 66 TYR 67 VAL 68 LEU 69 SER 70 PHE 71 THR 72 ALA 73 SER 74 ALA 75 THR 76 PRO 77 ASP 78 MET 79 PRO 80 VAL 81 ARG 82 VAL 83 LEU 84 VAL 85 GLY 86 GLU 87 GLY 88 GLY 89 GLY 90 ALA 91 TYR 92 ARG 93 THR 94 ALA 95 PHE 96 GLU 97 GLN 98 GLY 99 SER 100 ALA 101 PRO 102 LEU 103 THR 104 GLY 105 GLU 106 PRO 107 ALA 108 THR 109 ARG 110 GLU 111 TYR 112 ALA 113 PHE 114 THR 115 SER 116 ASN 117 LEU 118 THR 119 PHE 120 PRO 121 PRO 122 ASP 123 GLY 124 ASP 125 ALA 126 PRO 127 GLY 128 GLN 129 VAL 130 ALA 131 PHE 132 HIS 133 LEU 134 GLY 135 LYS 136 ALA 137 GLY 138 ALA 139 TYR 140 GLU 141 PHE 142 CYS 143 ILE 144 SER 145 GLN 146 VAL 147 SER 148 LEU 149 THR 150 THR 151 SER 152 ALA 153 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2008-08-19 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1CX1 'Second N-Terminal Cellulose-Binding Domain From Cellulomonas Fimi Beta-1,4-Glucanase C, Nmr, 22 Structures' 100.00 153 100.00 100.00 1.25e-82 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $CBDN2 Bacteria 1708 Eubacteria . Cellulomonas fimi 'Second N-terminal cellulose binding domain of the cellulase CenC from Cellulomonas fimi' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name _Details $CBDN2 'recombinant technology' 'Escherichia coli' Escherichia coli K12 JM101 . 'Expressed in E. coli using the plasmid pTug"' 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 $CBDN2 . mM 1.5 2 '[U-99% 15N; U-99% 13C]' Cellopentaose 44 mM . . . NaCl 50 mM . . . 'PHOSPHATE BUFFER' 50 mM . . . 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 $CBDN2 . mM 1.5 2 '[U-99% 15N]' Cellopentaose 44 mM . . . NaCl 50 mM . . . 'PHOSPHATE BUFFER' 50 mM . . . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $CBDN2 . mM 1.5 2 . Cellopentaose 44 mM . . . NaCl 50 mM . . . 'PHOSPHATE BUFFER' 50 mM . . . stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $CBDN2 . mM 1.5 2 'non-random 10% 13C' stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version 6.1A loop_ _Task COLLECTION stop_ _Details . save_ save_FELIX _Saveframe_category software _Name FELIX _Version 230 loop_ _Task 'PROCESSING, DATA ANALYSIS' stop_ _Details . save_ save_X-PLOR _Saveframe_category software _Name X-PLOR _Version 3.8 loop_ _Task 'STRUCTURE CALCULATION, REFINEMENT' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer VARIAN _Model UNITY _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_13C-SEPARATED_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-SEPARATED_NOESY' _Sample_label . save_ save_3D_15N-SEPARATED_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-SEPARATED_NOESY' _Sample_label . save_ save_2D_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label . save_ save_4D_13C/15N-SEPARATED_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 13C/15N-SEPARATED_NOESY' _Sample_label . save_ save_HNHA_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-SEPARATED_NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-SEPARATED_NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 13C/15N-SEPARATED_NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 6 0.2 n/a pressure 1 . atm temperature 308 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl carbons' ppm 0.00 external direct cylindrical external_to_the_sample parallel_to_Bo $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.00 external direct cylindrical external_to_the_sample parallel_to_Bo $entry_citation $entry_citation 'ammonium chloride' N 15 nitrogen ppm 24.93 external direct cylindrical external_to_the_sample 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_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name CBDN2 _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 ALA HA H 4.079 0.020 1 2 . 1 ALA HB H 1.485 0.020 1 3 . 1 ALA CA C 51.846 0.300 1 4 . 1 ALA CB C 19.608 0.300 1 5 . 2 SER HA H 4.454 0.020 1 6 . 2 SER HB2 H 3.834 0.020 1 7 . 2 SER HB3 H 3.834 0.020 1 8 . 2 SER CA C 58.040 0.300 1 9 . 2 SER CB C 63.641 0.300 1 10 . 3 LEU H H 8.330 0.020 1 11 . 3 LEU HA H 4.335 0.020 1 12 . 3 LEU HB2 H 1.582 0.020 1 13 . 3 LEU HB3 H 1.582 0.020 1 14 . 3 LEU HG H 1.582 0.020 1 15 . 3 LEU HD1 H 0.836 0.020 1 16 . 3 LEU HD2 H 0.836 0.020 1 17 . 3 LEU CA C 55.226 0.300 1 18 . 3 LEU CB C 42.478 0.300 1 19 . 3 LEU CG C 27.608 0.300 1 20 . 3 LEU CD2 C 23.719 0.300 2 21 . 3 LEU CD1 C 24.750 0.300 2 22 . 3 LEU N N 125.498 0.200 1 23 . 4 ASP H H 8.241 0.020 1 24 . 4 ASP HA H 4.523 0.020 1 25 . 4 ASP HB2 H 2.644 0.020 2 26 . 4 ASP HB3 H 2.584 0.020 2 27 . 4 ASP CA C 54.893 0.300 1 28 . 4 ASP CB C 41.007 0.300 1 29 . 4 ASP N N 121.756 0.200 1 30 . 5 SER H H 7.969 0.020 1 31 . 5 SER HA H 4.368 0.020 1 32 . 5 SER HB2 H 3.860 0.020 2 33 . 5 SER HB3 H 3.782 0.020 2 34 . 5 SER CA C 58.116 0.300 1 35 . 5 SER CB C 63.621 0.300 1 36 . 5 SER N N 115.834 0.200 1 37 . 6 GLU H H 8.012 0.020 1 38 . 6 GLU HA H 4.536 0.020 1 39 . 6 GLU HB2 H 1.916 0.020 1 40 . 6 GLU HB3 H 1.916 0.020 1 41 . 6 GLU HG2 H 2.152 0.020 1 42 . 6 GLU HG3 H 2.152 0.020 1 43 . 6 GLU CA C 56.059 0.300 1 44 . 6 GLU CB C 31.121 0.300 1 45 . 6 GLU CG C 35.984 0.300 1 46 . 6 GLU N N 123.387 0.200 1 47 . 7 VAL H H 8.538 0.020 1 48 . 7 VAL HA H 4.213 0.020 1 49 . 7 VAL HB H 1.954 0.020 1 50 . 7 VAL HG1 H 0.837 0.020 1 51 . 7 VAL HG2 H 0.837 0.020 1 52 . 7 VAL CA C 61.127 0.300 1 53 . 7 VAL CB C 34.150 0.300 1 54 . 7 VAL CG2 C 20.888 0.300 1 55 . 7 VAL CG1 C 20.888 0.300 1 56 . 7 VAL N N 123.212 0.200 1 57 . 8 GLU H H 8.212 0.020 1 58 . 8 GLU HA H 4.394 0.020 1 59 . 8 GLU HB2 H 1.956 0.020 2 60 . 8 GLU HB3 H 2.058 0.020 2 61 . 8 GLU HG2 H 2.337 0.020 1 62 . 8 GLU HG3 H 2.337 0.020 1 63 . 8 GLU CA C 55.441 0.300 1 64 . 8 GLU CB C 31.334 0.300 1 65 . 8 GLU CG C 36.818 0.300 1 66 . 8 GLU N N 127.476 0.200 1 67 . 9 LEU H H 9.460 0.020 1 68 . 9 LEU HA H 4.420 0.020 1 69 . 9 LEU HB2 H 1.878 0.020 1 70 . 9 LEU HB3 H 1.557 0.020 1 71 . 9 LEU HG H 1.855 0.020 1 72 . 9 LEU HD1 H 1.061 0.020 1 73 . 9 LEU HD2 H 0.919 0.020 1 74 . 9 LEU CA C 55.508 0.300 1 75 . 9 LEU CB C 43.511 0.300 1 76 . 9 LEU CG C 28.016 0.300 1 77 . 9 LEU CD2 C 23.328 0.300 1 78 . 9 LEU CD1 C 26.168 0.300 1 79 . 9 LEU N N 129.872 0.200 1 80 . 10 LEU H H 9.637 0.020 1 81 . 10 LEU HA H 4.500 0.020 1 82 . 10 LEU HB2 H 0.895 0.020 1 83 . 10 LEU HB3 H 2.227 0.020 1 84 . 10 LEU HG H 1.984 0.020 1 85 . 10 LEU HD1 H 1.201 0.020 1 86 . 10 LEU HD2 H 0.611 0.020 1 87 . 10 LEU CA C 51.915 0.300 1 88 . 10 LEU CB C 41.024 0.300 1 89 . 10 LEU CG C 27.346 0.300 1 90 . 10 LEU CD2 C 23.219 0.300 1 91 . 10 LEU CD1 C 27.346 0.300 1 92 . 10 LEU N N 122.948 0.200 1 93 . 11 PRO HA H 4.501 0.020 1 94 . 11 PRO HB2 H 2.264 0.020 2 95 . 11 PRO HB3 H 2.071 0.020 2 96 . 11 PRO HG2 H 2.268 0.020 2 97 . 11 PRO HG3 H 1.627 0.020 2 98 . 11 PRO HD2 H 3.685 0.020 2 99 . 11 PRO HD3 H 2.822 0.020 2 100 . 11 PRO CA C 63.178 0.300 1 101 . 11 PRO CB C 31.761 0.300 1 102 . 11 PRO CG C 27.642 0.300 1 103 . 11 PRO CD C 50.485 0.300 1 104 . 12 HIS H H 6.527 0.020 1 105 . 12 HIS HA H 4.836 0.020 1 106 . 12 HIS HB2 H 2.820 0.020 1 107 . 12 HIS HB3 H 3.087 0.020 1 108 . 12 HIS HD2 H 6.146 0.020 1 109 . 12 HIS HE1 H 7.644 0.020 1 110 . 12 HIS CA C 56.051 0.300 1 111 . 12 HIS CB C 34.437 0.300 1 112 . 12 HIS CD2 C 117.286 0.300 1 113 . 12 HIS CE1 C 137.296 0.300 1 114 . 12 HIS N N 121.307 0.200 1 115 . 12 HIS ND1 N 242.761 0.200 1 116 . 12 HIS NE2 N 171.164 0.200 1 117 . 13 THR H H 8.076 0.020 1 118 . 13 THR HA H 4.648 0.020 1 119 . 13 THR HB H 4.799 0.020 1 120 . 13 THR HG2 H 1.192 0.020 1 121 . 13 THR CA C 60.952 0.300 1 122 . 13 THR CB C 70.997 0.300 1 123 . 13 THR CG2 C 22.304 0.300 1 124 . 13 THR N N 117.450 0.200 1 125 . 14 SER H H 6.852 0.020 1 126 . 14 SER HA H 5.028 0.020 1 127 . 14 SER HB2 H 3.709 0.020 2 128 . 14 SER HB3 H 3.427 0.020 2 129 . 14 SER CA C 55.024 0.300 1 130 . 14 SER CB C 64.465 0.300 1 131 . 14 SER N N 114.469 0.200 1 132 . 15 PHE H H 7.872 0.020 1 133 . 15 PHE HA H 5.035 0.020 1 134 . 15 PHE HB2 H 2.444 0.020 1 135 . 15 PHE HB3 H 3.774 0.020 1 136 . 15 PHE HD1 H 6.913 0.020 1 137 . 15 PHE HD2 H 6.913 0.020 1 138 . 15 PHE HE1 H 6.542 0.020 1 139 . 15 PHE HE2 H 6.542 0.020 1 140 . 15 PHE CA C 57.024 0.300 1 141 . 15 PHE CB C 39.314 0.300 1 142 . 15 PHE CD2 C 129.631 0.300 1 143 . 15 PHE CD1 C 129.631 0.300 1 144 . 15 PHE CE2 C 129.631 0.300 1 145 . 15 PHE CE1 C 129.631 0.300 1 146 . 15 PHE N N 127.829 0.200 1 147 . 16 ALA H H 7.288 0.020 1 148 . 16 ALA HA H 3.658 0.020 1 149 . 16 ALA HB H 1.305 0.020 1 150 . 16 ALA CA C 54.658 0.300 1 151 . 16 ALA CB C 19.691 0.300 1 152 . 16 ALA N N 117.824 0.200 1 153 . 17 GLU H H 8.595 0.020 1 154 . 17 GLU HA H 4.220 0.020 1 155 . 17 GLU HB2 H 1.646 0.020 1 156 . 17 GLU HB3 H 1.807 0.020 1 157 . 17 GLU HG2 H 1.997 0.020 1 158 . 17 GLU HG3 H 1.997 0.020 1 159 . 17 GLU CA C 55.848 0.300 1 160 . 17 GLU CB C 33.443 0.300 1 161 . 17 GLU CG C 36.227 0.300 1 162 . 17 GLU N N 112.460 0.200 1 163 . 18 SER H H 8.307 0.020 1 164 . 18 SER HA H 3.844 0.020 1 165 . 18 SER HB2 H 3.526 0.020 2 166 . 18 SER HB3 H 3.848 0.020 2 167 . 18 SER CA C 56.874 0.300 1 168 . 18 SER CB C 65.328 0.300 1 169 . 18 SER N N 114.644 0.200 1 170 . 19 LEU H H 8.602 0.020 1 171 . 19 LEU HA H 4.500 0.020 1 172 . 19 LEU HB2 H 1.823 0.020 2 173 . 19 LEU HB3 H 1.963 0.020 2 174 . 19 LEU HG H 1.963 0.020 1 175 . 19 LEU HD1 H 1.090 0.020 1 176 . 19 LEU HD2 H 0.971 0.020 1 177 . 19 LEU CA C 56.106 0.300 1 178 . 19 LEU CB C 44.398 0.300 1 179 . 19 LEU CG C 26.743 0.300 1 180 . 19 LEU CD2 C 26.743 0.300 1 181 . 19 LEU CD1 C 26.111 0.300 1 182 . 19 LEU N N 124.321 0.200 1 183 . 20 GLY H H 8.036 0.020 1 184 . 20 GLY HA3 H 3.434 0.020 2 185 . 20 GLY HA2 H 3.151 0.020 2 186 . 20 GLY CA C 44.137 0.300 1 187 . 20 GLY N N 107.868 0.200 1 188 . 21 PRO HA H 4.784 0.020 1 189 . 21 PRO HB2 H 2.319 0.020 2 190 . 21 PRO HB3 H 2.419 0.020 2 191 . 21 PRO HG2 H 1.763 0.020 1 192 . 21 PRO HG3 H 1.763 0.020 1 193 . 21 PRO HD2 H 3.657 0.020 1 194 . 21 PRO HD3 H 3.657 0.020 1 195 . 21 PRO CA C 63.028 0.300 1 196 . 21 PRO CB C 32.491 0.300 1 197 . 21 PRO CG C 26.364 0.300 1 198 . 21 PRO CD C 50.598 0.300 1 199 . 22 TRP H H 8.021 0.020 1 200 . 22 TRP HA H 4.569 0.020 1 201 . 22 TRP HB2 H 3.674 0.020 2 202 . 22 TRP HB3 H 3.399 0.020 2 203 . 22 TRP HD1 H 7.467 0.020 1 204 . 22 TRP HE1 H 10.295 0.020 1 205 . 22 TRP HE3 H 7.695 0.020 1 206 . 22 TRP HH2 H 7.181 0.020 1 207 . 22 TRP HZ2 H 7.540 0.020 1 208 . 22 TRP HZ3 H 7.289 0.020 1 209 . 22 TRP CA C 59.655 0.300 1 210 . 22 TRP CB C 29.425 0.300 1 211 . 22 TRP CD1 C 126.276 0.300 1 212 . 22 TRP CE3 C 121.227 0.300 1 213 . 22 TRP CZ2 C 114.411 0.300 1 214 . 22 TRP CH2 C 122.524 0.300 1 215 . 22 TRP N N 125.951 0.200 1 216 . 22 TRP NE1 N 128.562 0.200 1 217 . 23 SER H H 9.764 0.020 1 218 . 23 SER HA H 4.994 0.020 1 219 . 23 SER HB2 H 3.841 0.020 1 220 . 23 SER HB3 H 3.985 0.020 1 221 . 23 SER CA C 57.819 0.300 1 222 . 23 SER CB C 65.094 0.300 1 223 . 23 SER N N 117.420 0.200 1 224 . 24 LEU H H 8.565 0.020 1 225 . 24 LEU HA H 5.642 0.020 1 226 . 24 LEU HB2 H 1.462 0.020 2 227 . 24 LEU HB3 H 1.798 0.020 2 228 . 24 LEU HG H 1.556 0.020 1 229 . 24 LEU HD1 H 0.872 0.020 1 230 . 24 LEU HD2 H 0.915 0.020 1 231 . 24 LEU CA C 53.668 0.300 1 232 . 24 LEU CB C 46.712 0.300 1 233 . 24 LEU CG C 27.224 0.300 1 234 . 24 LEU CD2 C 26.216 0.300 1 235 . 24 LEU CD1 C 25.224 0.300 1 236 . 24 LEU N N 128.333 0.200 1 237 . 25 TYR H H 8.847 0.020 1 238 . 25 TYR HA H 5.110 0.020 1 239 . 25 TYR HB2 H 3.024 0.020 1 240 . 25 TYR HB3 H 3.024 0.020 1 241 . 25 TYR HD1 H 6.793 0.020 1 242 . 25 TYR HD2 H 6.793 0.020 1 243 . 25 TYR HE1 H 6.662 0.020 1 244 . 25 TYR HE2 H 6.662 0.020 1 245 . 25 TYR CA C 56.681 0.300 1 246 . 25 TYR CB C 40.880 0.300 1 247 . 25 TYR CD2 C 132.676 0.300 1 248 . 25 TYR CD1 C 132.676 0.300 1 249 . 25 TYR CE2 C 116.157 0.300 1 250 . 25 TYR CE1 C 116.157 0.300 1 251 . 25 TYR N N 123.235 0.200 1 252 . 26 GLY H H 8.870 0.020 1 253 . 26 GLY HA3 H 4.179 0.020 2 254 . 26 GLY HA2 H 3.824 0.020 2 255 . 26 GLY CA C 46.132 0.300 1 256 . 26 GLY N N 110.245 0.200 1 257 . 27 THR H H 7.505 0.020 1 258 . 27 THR HA H 4.816 0.020 1 259 . 27 THR HB H 4.143 0.020 1 260 . 27 THR HG2 H 0.817 0.020 1 261 . 27 THR CA C 59.830 0.300 1 262 . 27 THR CB C 72.449 0.300 1 263 . 27 THR CG2 C 20.644 0.300 1 264 . 27 THR N N 108.294 0.200 1 265 . 28 SER H H 8.165 0.020 1 266 . 28 SER HA H 4.559 0.020 1 267 . 28 SER HB2 H 4.373 0.020 1 268 . 28 SER HB3 H 3.995 0.020 1 269 . 28 SER CA C 58.349 0.300 1 270 . 28 SER CB C 64.325 0.300 1 271 . 28 SER N N 115.233 0.200 1 272 . 29 GLU H H 8.508 0.020 1 273 . 29 GLU HA H 4.431 0.020 1 274 . 29 GLU HB2 H 2.035 0.020 2 275 . 29 GLU HB3 H 1.950 0.020 2 276 . 29 GLU HG2 H 2.393 0.020 1 277 . 29 GLU HG3 H 2.393 0.020 1 278 . 29 GLU CA C 55.216 0.300 1 279 . 29 GLU CB C 29.069 0.300 1 280 . 29 GLU CG C 36.148 0.300 1 281 . 29 GLU N N 121.484 0.200 1 282 . 30 PRO HA H 4.428 0.020 1 283 . 30 PRO HB2 H 1.079 0.020 2 284 . 30 PRO HB3 H 1.651 0.020 2 285 . 30 PRO HG2 H 1.931 0.020 2 286 . 30 PRO HG3 H 2.159 0.020 2 287 . 30 PRO HD2 H 3.516 0.020 2 288 . 30 PRO HD3 H 3.815 0.020 2 289 . 30 PRO CA C 62.137 0.300 1 290 . 30 PRO CB C 32.983 0.300 1 291 . 30 PRO CG C 27.321 0.300 1 292 . 30 PRO CD C 50.084 0.300 1 293 . 31 VAL H H 8.188 0.020 1 294 . 31 VAL HA H 4.131 0.020 1 295 . 31 VAL HB H 1.672 0.020 1 296 . 31 VAL HG1 H 0.789 0.020 1 297 . 31 VAL HG2 H 0.789 0.020 1 298 . 31 VAL CA C 60.965 0.300 1 299 . 31 VAL CB C 34.301 0.300 1 300 . 31 VAL CG2 C 21.158 0.300 1 301 . 31 VAL CG1 C 21.158 0.300 1 302 . 31 VAL N N 121.634 0.200 1 303 . 32 PHE H H 8.777 0.020 1 304 . 32 PHE HA H 5.130 0.020 1 305 . 32 PHE HB2 H 2.972 0.020 1 306 . 32 PHE HB3 H 2.819 0.020 1 307 . 32 PHE HD1 H 7.193 0.020 1 308 . 32 PHE HD2 H 7.193 0.020 1 309 . 32 PHE HE1 H 7.099 0.020 1 310 . 32 PHE HE2 H 7.099 0.020 1 311 . 32 PHE CA C 57.091 0.300 1 312 . 32 PHE CB C 39.300 0.300 1 313 . 32 PHE CD2 C 131.193 0.300 1 314 . 32 PHE CD1 C 131.193 0.300 1 315 . 32 PHE CE2 C 129.918 0.300 1 316 . 32 PHE CE1 C 129.918 0.300 1 317 . 32 PHE N N 129.912 0.200 1 318 . 33 ALA H H 8.713 0.020 1 319 . 33 ALA HA H 4.520 0.020 1 320 . 33 ALA HB H 1.288 0.020 1 321 . 33 ALA CA C 52.592 0.300 1 322 . 33 ALA CB C 21.395 0.300 1 323 . 33 ALA N N 127.966 0.200 1 324 . 34 ASP H H 9.089 0.020 1 325 . 34 ASP HA H 4.247 0.020 1 326 . 34 ASP HB2 H 2.567 0.020 2 327 . 34 ASP HB3 H 2.845 0.020 2 328 . 34 ASP CA C 55.277 0.300 1 329 . 34 ASP CB C 39.640 0.300 1 330 . 34 ASP N N 119.927 0.200 1 331 . 35 GLY H H 8.868 0.020 1 332 . 35 GLY HA3 H 4.090 0.020 2 333 . 35 GLY HA2 H 3.539 0.020 2 334 . 35 GLY CA C 45.763 0.300 1 335 . 35 GLY N N 106.275 0.200 1 336 . 36 ARG H H 7.905 0.020 1 337 . 36 ARG HA H 4.507 0.020 1 338 . 36 ARG HB2 H 1.319 0.020 2 339 . 36 ARG HB3 H 1.427 0.020 2 340 . 36 ARG HG2 H 1.700 0.020 1 341 . 36 ARG HG3 H 1.700 0.020 1 342 . 36 ARG HD2 H 2.869 0.020 1 343 . 36 ARG HD3 H 2.869 0.020 1 344 . 36 ARG HE H 7.009 0.020 1 345 . 36 ARG CA C 53.845 0.300 1 346 . 36 ARG CB C 33.642 0.300 1 347 . 36 ARG CG C 24.812 0.300 1 348 . 36 ARG CD C 43.972 0.300 1 349 . 36 ARG N N 118.685 0.200 1 350 . 36 ARG NE N 87.301 0.200 1 351 . 37 MET H H 7.877 0.020 1 352 . 37 MET HA H 4.720 0.020 1 353 . 37 MET HB2 H 1.809 0.020 2 354 . 37 MET HB3 H 2.208 0.020 2 355 . 37 MET HG2 H 1.059 0.020 2 356 . 37 MET HG3 H 1.373 0.020 2 357 . 37 MET HE H 1.216 0.020 1 358 . 37 MET CA C 54.230 0.300 1 359 . 37 MET CB C 35.783 0.300 1 360 . 37 MET CG C 32.186 0.300 1 361 . 37 MET CE C 16.482 0.300 1 362 . 37 MET N N 121.467 0.200 1 363 . 38 CYS H H 8.517 0.020 1 364 . 38 CYS HA H 5.693 0.020 1 365 . 38 CYS HB2 H 2.534 0.020 1 366 . 38 CYS HB3 H 2.534 0.020 1 367 . 38 CYS CA C 54.643 0.300 1 368 . 38 CYS CB C 47.325 0.300 1 369 . 38 CYS N N 124.099 0.200 1 370 . 39 VAL H H 9.231 0.020 1 371 . 39 VAL HA H 4.291 0.020 1 372 . 39 VAL HB H 1.848 0.020 1 373 . 39 VAL HG1 H 0.712 0.020 1 374 . 39 VAL HG2 H 0.767 0.020 1 375 . 39 VAL CA C 58.861 0.300 1 376 . 39 VAL CB C 36.274 0.300 1 377 . 39 VAL CG2 C 19.066 0.300 1 378 . 39 VAL CG1 C 23.733 0.300 1 379 . 39 VAL N N 116.303 0.200 1 380 . 40 ASP H H 8.613 0.020 1 381 . 40 ASP HA H 5.112 0.020 1 382 . 40 ASP HB2 H 2.335 0.020 1 383 . 40 ASP HB3 H 2.564 0.020 1 384 . 40 ASP CA C 53.400 0.300 1 385 . 40 ASP CB C 41.453 0.300 1 386 . 40 ASP N N 121.751 0.200 1 387 . 41 LEU H H 9.198 0.020 1 388 . 41 LEU HA H 4.756 0.020 1 389 . 41 LEU HB2 H 1.357 0.020 1 390 . 41 LEU HB3 H 2.174 0.020 1 391 . 41 LEU HG H 1.712 0.020 1 392 . 41 LEU HD1 H 0.670 0.020 1 393 . 41 LEU HD2 H 0.189 0.020 1 394 . 41 LEU CA C 48.810 0.300 1 395 . 41 LEU CB C 37.993 0.300 1 396 . 41 LEU CG C 27.796 0.300 1 397 . 41 LEU CD2 C 23.883 0.300 1 398 . 41 LEU CD1 C 25.134 0.300 1 399 . 41 LEU N N 132.105 0.200 1 400 . 42 PRO HA H 4.325 0.020 1 401 . 42 PRO HB2 H 2.089 0.020 1 402 . 42 PRO HB3 H 2.089 0.020 1 403 . 42 PRO HG2 H 1.986 0.020 1 404 . 42 PRO HG3 H 1.986 0.020 1 405 . 42 PRO HD2 H 3.632 0.020 1 406 . 42 PRO HD3 H 3.632 0.020 1 407 . 42 PRO CA C 64.056 0.300 1 408 . 42 PRO CB C 32.871 0.300 1 409 . 42 PRO CG C 26.928 0.300 1 410 . 42 PRO CD C 50.604 0.300 1 411 . 43 GLY H H 8.206 0.020 1 412 . 43 GLY HA3 H 4.102 0.020 2 413 . 43 GLY HA2 H 3.378 0.020 2 414 . 43 GLY CA C 43.758 0.300 1 415 . 43 GLY N N 111.682 0.200 1 416 . 44 GLY H H 8.710 0.020 1 417 . 44 GLY HA3 H 3.784 0.020 2 418 . 44 GLY HA2 H 3.886 0.020 2 419 . 44 GLY CA C 46.184 0.300 1 420 . 44 GLY N N 105.900 0.200 1 421 . 45 GLN H H 7.085 0.020 1 422 . 45 GLN HA H 4.314 0.020 1 423 . 45 GLN HB2 H 1.905 0.020 1 424 . 45 GLN HB3 H 1.727 0.020 1 425 . 45 GLN HG2 H 2.204 0.020 2 426 . 45 GLN HG3 H 2.078 0.020 2 427 . 45 GLN HE21 H 7.422 0.020 1 428 . 45 GLN HE22 H 6.475 0.020 1 429 . 45 GLN CA C 54.694 0.300 1 430 . 45 GLN CB C 28.936 0.300 1 431 . 45 GLN CG C 33.364 0.300 1 432 . 45 GLN N N 120.749 0.200 1 433 . 45 GLN NE2 N 111.875 0.200 1 434 . 46 GLY H H 7.972 0.020 1 435 . 46 GLY HA3 H 3.672 0.020 2 436 . 46 GLY HA2 H 3.527 0.020 2 437 . 46 GLY CA C 45.908 0.300 1 438 . 46 GLY N N 111.563 0.200 1 439 . 47 ASN H H 7.764 0.020 1 440 . 47 ASN HA H 4.653 0.020 1 441 . 47 ASN HB2 H -0.265 0.020 1 442 . 47 ASN HB3 H 1.359 0.020 1 443 . 47 ASN HD21 H 7.949 0.020 1 444 . 47 ASN HD22 H 6.739 0.020 1 445 . 47 ASN CA C 49.016 0.300 1 446 . 47 ASN CB C 37.822 0.300 1 447 . 47 ASN N N 118.414 0.200 1 448 . 47 ASN ND2 N 118.607 0.200 1 449 . 48 PRO HA H 4.486 0.020 1 450 . 48 PRO HB2 H 1.824 0.020 2 451 . 48 PRO HB3 H 2.461 0.020 2 452 . 48 PRO HG2 H 1.981 0.020 2 453 . 48 PRO HG3 H 2.128 0.020 2 454 . 48 PRO HD2 H 3.509 0.020 2 455 . 48 PRO HD3 H 2.433 0.020 2 456 . 48 PRO CA C 64.130 0.300 1 457 . 48 PRO CB C 32.523 0.300 1 458 . 48 PRO CG C 27.566 0.300 1 459 . 48 PRO CD C 49.915 0.300 1 460 . 49 TRP H H 5.747 0.020 1 461 . 49 TRP HA H 3.727 0.020 1 462 . 49 TRP HB2 H 2.899 0.020 1 463 . 49 TRP HB3 H 2.057 0.020 1 464 . 49 TRP HD1 H 6.883 0.020 1 465 . 49 TRP HE1 H 10.335 0.020 1 466 . 49 TRP HE3 H 7.415 0.020 1 467 . 49 TRP HH2 H 7.175 0.020 1 468 . 49 TRP HZ2 H 7.391 0.020 1 469 . 49 TRP HZ3 H 7.186 0.020 1 470 . 49 TRP CA C 57.554 0.300 1 471 . 49 TRP CB C 26.724 0.300 1 472 . 49 TRP CD1 C 126.886 0.300 1 473 . 49 TRP CE3 C 118.365 0.300 1 474 . 49 TRP CZ2 C 122.054 0.300 1 475 . 49 TRP CZ3 C 124.337 0.300 1 476 . 49 TRP CH2 C 74.702 0.300 1 477 . 49 TRP N N 108.319 0.200 1 478 . 49 TRP NE1 N 135.415 0.200 1 479 . 50 ASP H H 7.312 0.020 1 480 . 50 ASP HA H 4.490 0.020 1 481 . 50 ASP HB2 H 2.346 0.020 1 482 . 50 ASP HB3 H 2.703 0.020 1 483 . 50 ASP CA C 56.654 0.300 1 484 . 50 ASP CB C 40.841 0.300 1 485 . 50 ASP N N 126.444 0.200 1 486 . 51 ALA H H 7.128 0.020 1 487 . 51 ALA HA H 4.118 0.020 1 488 . 51 ALA HB H 0.982 0.020 1 489 . 51 ALA CA C 51.048 0.300 1 490 . 51 ALA CB C 23.975 0.300 1 491 . 51 ALA N N 119.609 0.200 1 492 . 52 GLY H H 7.666 0.020 1 493 . 52 GLY HA3 H 4.517 0.020 2 494 . 52 GLY HA2 H 3.677 0.020 2 495 . 52 GLY CA C 46.684 0.300 1 496 . 52 GLY N N 108.259 0.200 1 497 . 53 LEU H H 8.291 0.020 1 498 . 53 LEU HA H 5.650 0.020 1 499 . 53 LEU HB2 H 1.847 0.020 2 500 . 53 LEU HB3 H 1.135 0.020 2 501 . 53 LEU HG H 1.831 0.020 1 502 . 53 LEU HD1 H 0.880 0.020 1 503 . 53 LEU HD2 H 0.020 0.020 1 504 . 53 LEU CA C 53.812 0.300 1 505 . 53 LEU CB C 45.614 0.300 1 506 . 53 LEU CG C 27.579 0.300 1 507 . 53 LEU CD2 C 26.534 0.300 1 508 . 53 LEU CD1 C 24.269 0.300 1 509 . 53 LEU N N 123.020 0.200 1 510 . 54 VAL H H 9.854 0.020 1 511 . 54 VAL HA H 5.739 0.020 1 512 . 54 VAL HB H 2.083 0.020 1 513 . 54 VAL HG1 H 1.143 0.020 2 514 . 54 VAL HG2 H 1.055 0.020 2 515 . 54 VAL CA C 60.068 0.300 1 516 . 54 VAL CB C 37.254 0.300 1 517 . 54 VAL CG2 C 21.631 0.300 2 518 . 54 VAL CG1 C 21.695 0.300 2 519 . 54 VAL N N 124.960 0.200 1 520 . 55 TYR H H 8.885 0.020 1 521 . 55 TYR HA H 4.354 0.020 1 522 . 55 TYR HB2 H 0.304 0.020 1 523 . 55 TYR HB3 H 1.528 0.020 1 524 . 55 TYR HD1 H 6.117 0.020 1 525 . 55 TYR HD2 H 6.117 0.020 1 526 . 55 TYR HE1 H 6.398 0.020 1 527 . 55 TYR HE2 H 6.398 0.020 1 528 . 55 TYR CA C 57.016 0.300 1 529 . 55 TYR CB C 38.266 0.300 1 530 . 55 TYR CD2 C 130.933 0.300 1 531 . 55 TYR CD1 C 130.933 0.300 1 532 . 55 TYR CE2 C 116.636 0.300 1 533 . 55 TYR CE1 C 116.636 0.300 1 534 . 55 TYR N N 127.944 0.200 1 535 . 56 ASN H H 7.339 0.020 1 536 . 56 ASN HA H 4.652 0.020 1 537 . 56 ASN HB2 H 2.302 0.020 1 538 . 56 ASN HB3 H 2.083 0.020 1 539 . 56 ASN HD21 H 7.317 0.020 1 540 . 56 ASN HD22 H 6.880 0.020 1 541 . 56 ASN CA C 52.515 0.300 1 542 . 56 ASN CB C 41.175 0.300 1 543 . 56 ASN N N 126.440 0.200 1 544 . 56 ASN ND2 N 115.129 0.200 1 545 . 57 GLY H H 8.672 0.020 1 546 . 57 GLY HA3 H 4.328 0.020 2 547 . 57 GLY HA2 H 4.105 0.020 2 548 . 57 GLY CA C 45.701 0.300 1 549 . 57 GLY N N 108.633 0.200 1 550 . 58 VAL H H 7.920 0.020 1 551 . 58 VAL HA H 4.778 0.020 1 552 . 58 VAL HB H 1.702 0.020 1 553 . 58 VAL HG1 H 0.836 0.020 1 554 . 58 VAL HG2 H 0.836 0.020 1 555 . 58 VAL CA C 57.531 0.300 1 556 . 58 VAL CB C 34.162 0.300 1 557 . 58 VAL CG2 C 21.118 0.300 1 558 . 58 VAL CG1 C 21.118 0.300 1 559 . 58 VAL N N 122.808 0.200 1 560 . 59 PRO HA H 4.571 0.020 1 561 . 59 PRO HB2 H 2.007 0.020 2 562 . 59 PRO HB3 H 1.905 0.020 2 563 . 59 PRO HG2 H 2.359 0.020 2 564 . 59 PRO HG3 H 2.134 0.020 2 565 . 59 PRO HD2 H 3.897 0.020 1 566 . 59 PRO HD3 H 3.897 0.020 1 567 . 59 PRO CA C 61.413 0.300 1 568 . 59 PRO CB C 31.518 0.300 1 569 . 59 PRO CG C 27.055 0.300 1 570 . 59 PRO CD C 50.731 0.300 1 571 . 60 VAL H H 8.288 0.020 1 572 . 60 VAL HA H 4.287 0.020 1 573 . 60 VAL HB H 1.637 0.020 1 574 . 60 VAL HG1 H 0.612 0.020 1 575 . 60 VAL HG2 H 0.612 0.020 1 576 . 60 VAL CA C 60.649 0.300 1 577 . 60 VAL CB C 34.890 0.300 1 578 . 60 VAL CG2 C 21.244 0.300 1 579 . 60 VAL CG1 C 21.244 0.300 1 580 . 60 VAL N N 125.907 0.200 1 581 . 61 GLY H H 8.856 0.020 1 582 . 61 GLY HA3 H 4.623 0.020 2 583 . 61 GLY HA2 H 3.540 0.020 2 584 . 61 GLY CA C 44.417 0.300 1 585 . 61 GLY N N 115.949 0.200 1 586 . 62 GLU H H 7.915 0.020 1 587 . 62 GLU HA H 3.469 0.020 1 588 . 62 GLU HB2 H 1.645 0.020 2 589 . 62 GLU HB3 H 1.655 0.020 2 590 . 62 GLU HG2 H 1.977 0.020 1 591 . 62 GLU HG3 H 1.977 0.020 1 592 . 62 GLU CA C 57.104 0.300 1 593 . 62 GLU CB C 29.381 0.300 1 594 . 62 GLU CG C 35.167 0.300 1 595 . 62 GLU N N 125.890 0.200 1 596 . 63 GLY H H 9.317 0.020 1 597 . 63 GLY HA3 H 4.182 0.020 2 598 . 63 GLY HA2 H 3.592 0.020 2 599 . 63 GLY CA C 45.256 0.300 1 600 . 63 GLY N N 116.098 0.200 1 601 . 64 GLU H H 7.741 0.020 1 602 . 64 GLU HA H 4.405 0.020 1 603 . 64 GLU HB2 H 2.323 0.020 1 604 . 64 GLU HB3 H 1.703 0.020 1 605 . 64 GLU HG2 H 1.958 0.020 2 606 . 64 GLU HG3 H 2.100 0.020 2 607 . 64 GLU CA C 55.269 0.300 1 608 . 64 GLU CB C 30.127 0.300 1 609 . 64 GLU CG C 35.822 0.300 1 610 . 64 GLU N N 122.263 0.200 1 611 . 65 SER H H 8.383 0.020 1 612 . 65 SER HA H 5.111 0.020 1 613 . 65 SER HB2 H 3.474 0.020 1 614 . 65 SER HB3 H 3.780 0.020 1 615 . 65 SER CA C 57.655 0.300 1 616 . 65 SER CB C 64.484 0.300 1 617 . 65 SER N N 118.208 0.200 1 618 . 66 TYR H H 8.704 0.020 1 619 . 66 TYR HA H 5.263 0.020 1 620 . 66 TYR HB2 H 1.028 0.020 1 621 . 66 TYR HB3 H 2.460 0.020 1 622 . 66 TYR HD1 H 6.493 0.020 1 623 . 66 TYR HD2 H 6.493 0.020 1 624 . 66 TYR HE1 H 6.710 0.020 1 625 . 66 TYR HE2 H 6.710 0.020 1 626 . 66 TYR CA C 56.809 0.300 1 627 . 66 TYR CB C 44.567 0.300 1 628 . 66 TYR CD2 C 131.803 0.300 1 629 . 66 TYR CD1 C 131.803 0.300 1 630 . 66 TYR CE2 C 117.505 0.300 1 631 . 66 TYR CE1 C 117.505 0.300 1 632 . 66 TYR N N 124.060 0.200 1 633 . 67 VAL H H 8.579 0.020 1 634 . 67 VAL HA H 4.547 0.020 1 635 . 67 VAL HB H 1.895 0.020 1 636 . 67 VAL HG1 H 0.656 0.020 1 637 . 67 VAL HG2 H 0.724 0.020 1 638 . 67 VAL CA C 62.288 0.300 1 639 . 67 VAL CB C 33.874 0.300 1 640 . 67 VAL CG2 C 21.482 0.300 1 641 . 67 VAL CG1 C 21.482 0.300 1 642 . 67 VAL N N 121.402 0.200 1 643 . 68 LEU H H 9.248 0.020 1 644 . 68 LEU HA H 5.710 0.020 1 645 . 68 LEU HB2 H 1.415 0.020 1 646 . 68 LEU HB3 H 2.073 0.020 1 647 . 68 LEU HG H 1.800 0.020 1 648 . 68 LEU HD1 H 1.164 0.020 1 649 . 68 LEU HD2 H 0.925 0.020 1 650 . 68 LEU CA C 53.316 0.300 1 651 . 68 LEU CB C 45.131 0.300 1 652 . 68 LEU CG C 28.697 0.300 1 653 . 68 LEU CD2 C 27.233 0.300 1 654 . 68 LEU CD1 C 23.854 0.300 1 655 . 68 LEU N N 134.675 0.200 1 656 . 69 SER H H 9.872 0.020 1 657 . 69 SER HA H 5.947 0.020 1 658 . 69 SER HB2 H 3.716 0.020 1 659 . 69 SER HB3 H 3.716 0.020 1 660 . 69 SER CA C 55.729 0.300 1 661 . 69 SER CB C 66.671 0.300 1 662 . 69 SER N N 123.354 0.200 1 663 . 70 PHE H H 8.493 0.020 1 664 . 70 PHE HA H 5.484 0.020 1 665 . 70 PHE HB2 H 3.365 0.020 1 666 . 70 PHE HB3 H 3.843 0.020 1 667 . 70 PHE HD1 H 7.160 0.020 1 668 . 70 PHE HD2 H 7.160 0.020 1 669 . 70 PHE HE1 H 7.394 0.020 1 670 . 70 PHE HE2 H 7.394 0.020 1 671 . 70 PHE CA C 56.789 0.300 1 672 . 70 PHE CB C 41.417 0.300 1 673 . 70 PHE CD2 C 131.935 0.300 1 674 . 70 PHE CD1 C 131.935 0.300 1 675 . 70 PHE CE2 C 129.538 0.300 1 676 . 70 PHE CE1 C 129.538 0.300 1 677 . 70 PHE N N 117.475 0.200 1 678 . 71 THR H H 8.458 0.020 1 679 . 71 THR HA H 5.288 0.020 1 680 . 71 THR HB H 4.070 0.020 1 681 . 71 THR HG2 H 0.968 0.020 1 682 . 71 THR CA C 61.589 0.300 1 683 . 71 THR CB C 70.510 0.300 1 684 . 71 THR CG2 C 20.888 0.300 1 685 . 71 THR N N 118.890 0.200 1 686 . 72 ALA H H 8.364 0.020 1 687 . 72 ALA HA H 5.199 0.020 1 688 . 72 ALA HB H 1.521 0.020 1 689 . 72 ALA CA C 51.571 0.300 1 690 . 72 ALA CB C 24.810 0.300 1 691 . 72 ALA N N 128.766 0.200 1 692 . 73 SER H H 9.207 0.020 1 693 . 73 SER HA H 5.001 0.020 1 694 . 73 SER HB2 H 4.074 0.020 1 695 . 73 SER HB3 H 3.220 0.020 1 696 . 73 SER CA C 57.559 0.300 1 697 . 73 SER CB C 67.267 0.300 1 698 . 73 SER N N 117.103 0.200 1 699 . 74 ALA H H 8.085 0.020 1 700 . 74 ALA HA H 5.575 0.020 1 701 . 74 ALA HB H 1.497 0.020 1 702 . 74 ALA CA C 51.861 0.300 1 703 . 74 ALA CB C 24.879 0.300 1 704 . 74 ALA N N 123.400 0.200 1 705 . 75 THR H H 8.482 0.020 1 706 . 75 THR HA H 4.489 0.020 1 707 . 75 THR HB H 3.903 0.020 1 708 . 75 THR HG2 H 1.144 0.020 1 709 . 75 THR CA C 59.504 0.300 1 710 . 75 THR CB C 72.197 0.300 1 711 . 75 THR CG2 C 20.659 0.300 1 712 . 75 THR N N 115.971 0.200 1 713 . 76 PRO HA H 4.846 0.020 1 714 . 76 PRO HB2 H 2.223 0.020 2 715 . 76 PRO HB3 H 2.453 0.020 2 716 . 76 PRO HG2 H 1.958 0.020 2 717 . 76 PRO HG3 H 1.669 0.020 2 718 . 76 PRO HD2 H 3.804 0.020 2 719 . 76 PRO HD3 H 3.518 0.020 2 720 . 76 PRO CA C 63.520 0.300 1 721 . 76 PRO CB C 34.590 0.300 1 722 . 76 PRO CG C 25.541 0.300 1 723 . 76 PRO CD C 49.952 0.300 1 724 . 77 ASP H H 7.662 0.020 1 725 . 77 ASP HA H 4.088 0.020 1 726 . 77 ASP HB2 H 2.504 0.020 1 727 . 77 ASP HB3 H 2.708 0.020 1 728 . 77 ASP CA C 55.903 0.300 1 729 . 77 ASP CB C 40.330 0.300 1 730 . 77 ASP N N 116.414 0.200 1 731 . 78 MET H H 7.246 0.020 1 732 . 78 MET HA H 4.927 0.020 1 733 . 78 MET HB2 H 1.487 0.020 2 734 . 78 MET HB3 H 1.298 0.020 2 735 . 78 MET HG2 H 1.119 0.020 2 736 . 78 MET HG3 H 1.626 0.020 2 737 . 78 MET HE H 1.600 0.020 1 738 . 78 MET CA C 52.166 0.300 1 739 . 78 MET CB C 36.099 0.300 1 740 . 78 MET CG C 31.205 0.300 1 741 . 78 MET CE C 15.667 0.300 1 742 . 78 MET N N 122.811 0.200 1 743 . 79 PRO HA H 5.486 0.020 1 744 . 79 PRO HB2 H 1.804 0.020 2 745 . 79 PRO HB3 H 1.708 0.020 2 746 . 79 PRO HG2 H 1.934 0.020 1 747 . 79 PRO HG3 H 1.934 0.020 1 748 . 79 PRO HD2 H 3.743 0.020 2 749 . 79 PRO HD3 H 3.445 0.020 2 750 . 79 PRO CA C 60.120 0.300 1 751 . 79 PRO CB C 31.810 0.300 1 752 . 79 PRO CG C 27.012 0.300 1 753 . 79 PRO CD C 50.688 0.300 1 754 . 80 VAL H H 8.280 0.020 1 755 . 80 VAL HA H 4.648 0.020 1 756 . 80 VAL HB H 2.043 0.020 1 757 . 80 VAL HG1 H 0.883 0.020 1 758 . 80 VAL HG2 H 0.886 0.020 1 759 . 80 VAL CA C 59.380 0.300 1 760 . 80 VAL CB C 35.100 0.300 1 761 . 80 VAL CG2 C 18.437 0.300 1 762 . 80 VAL CG1 C 21.572 0.300 1 763 . 80 VAL N N 114.424 0.200 1 764 . 81 ARG H H 6.925 0.020 1 765 . 81 ARG HA H 5.308 0.020 1 766 . 81 ARG HB2 H 1.956 0.020 1 767 . 81 ARG HB3 H 1.956 0.020 1 768 . 81 ARG HG2 H 1.296 0.020 2 769 . 81 ARG HG3 H 1.626 0.020 2 770 . 81 ARG HD2 H 3.274 0.020 2 771 . 81 ARG HD3 H 3.500 0.020 2 772 . 81 ARG HE H 8.126 0.020 1 773 . 81 ARG CA C 53.834 0.300 1 774 . 81 ARG CB C 32.118 0.300 1 775 . 81 ARG CG C 28.698 0.300 1 776 . 81 ARG CD C 44.266 0.300 1 777 . 81 ARG N N 122.647 0.200 1 778 . 81 ARG NE N 89.111 0.200 1 779 . 82 VAL H H 8.614 0.020 1 780 . 82 VAL HA H 4.870 0.020 1 781 . 82 VAL HB H 1.517 0.020 1 782 . 82 VAL HG1 H 0.636 0.020 1 783 . 82 VAL HG2 H 0.501 0.020 1 784 . 82 VAL CA C 58.718 0.300 1 785 . 82 VAL CB C 35.042 0.300 1 786 . 82 VAL CG2 C 21.454 0.300 1 787 . 82 VAL CG1 C 20.804 0.300 1 788 . 82 VAL N N 127.365 0.200 1 789 . 83 LEU H H 8.685 0.020 1 790 . 83 LEU HA H 4.806 0.020 1 791 . 83 LEU HB2 H 1.438 0.020 2 792 . 83 LEU HB3 H 1.523 0.020 2 793 . 83 LEU HG H 1.291 0.020 1 794 . 83 LEU HD1 H 0.486 0.020 1 795 . 83 LEU HD2 H 0.166 0.020 1 796 . 83 LEU CA C 54.581 0.300 1 797 . 83 LEU CB C 44.962 0.300 1 798 . 83 LEU CG C 25.688 0.300 1 799 . 83 LEU CD2 C 27.582 0.300 1 800 . 83 LEU CD1 C 25.688 0.300 1 801 . 83 LEU N N 122.977 0.200 1 802 . 84 VAL H H 8.426 0.020 1 803 . 84 VAL HA H 5.062 0.020 1 804 . 84 VAL HB H 1.774 0.020 1 805 . 84 VAL HG1 H 0.868 0.020 2 806 . 84 VAL HG2 H 1.087 0.020 2 807 . 84 VAL CA C 61.354 0.300 1 808 . 84 VAL CB C 33.837 0.300 1 809 . 84 VAL CG2 C 21.870 0.300 2 810 . 84 VAL CG1 C 20.981 0.300 2 811 . 84 VAL N N 119.957 0.200 1 812 . 85 GLY H H 8.783 0.020 1 813 . 85 GLY HA3 H 4.531 0.020 2 814 . 85 GLY HA2 H 3.897 0.020 2 815 . 85 GLY CA C 46.868 0.300 1 816 . 85 GLY N N 117.578 0.200 1 817 . 86 GLU H H 7.635 0.020 1 818 . 86 GLU HA H 4.039 0.020 1 819 . 86 GLU HB2 H 1.268 0.020 1 820 . 86 GLU HB3 H 0.928 0.020 1 821 . 86 GLU HG2 H 2.275 0.020 2 822 . 86 GLU HG3 H 2.189 0.020 2 823 . 86 GLU CA C 53.012 0.300 1 824 . 86 GLU CB C 29.336 0.300 1 825 . 86 GLU CG C 33.347 0.300 1 826 . 86 GLU N N 118.665 0.200 1 827 . 87 GLY H H 9.304 0.020 1 828 . 87 GLY HA3 H 4.096 0.020 2 829 . 87 GLY HA2 H 3.168 0.020 2 830 . 87 GLY CA C 46.093 0.300 1 831 . 87 GLY N N 115.346 0.200 1 832 . 88 GLY H H 6.451 0.020 1 833 . 88 GLY HA3 H 3.999 0.020 2 834 . 88 GLY HA2 H 3.099 0.020 2 835 . 88 GLY CA C 43.613 0.300 1 836 . 88 GLY N N 108.867 0.200 1 837 . 89 GLY H H 8.183 0.020 1 838 . 89 GLY HA3 H 3.532 0.020 2 839 . 89 GLY HA2 H 3.372 0.020 2 840 . 89 GLY CA C 46.778 0.300 1 841 . 89 GLY N N 109.036 0.200 1 842 . 90 ALA H H 8.595 0.020 1 843 . 90 ALA HA H 4.202 0.020 1 844 . 90 ALA HB H 1.350 0.020 1 845 . 90 ALA CA C 51.962 0.300 1 846 . 90 ALA CB C 19.111 0.300 1 847 . 90 ALA N N 130.251 0.200 1 848 . 91 TYR H H 8.208 0.020 1 849 . 91 TYR HA H 4.045 0.020 1 850 . 91 TYR HB2 H 2.718 0.020 1 851 . 91 TYR HB3 H 3.201 0.020 1 852 . 91 TYR HD1 H 6.905 0.020 1 853 . 91 TYR HD2 H 6.905 0.020 1 854 . 91 TYR HE1 H 6.402 0.020 1 855 . 91 TYR HE2 H 6.402 0.020 1 856 . 91 TYR CA C 59.808 0.300 1 857 . 91 TYR CB C 35.552 0.300 1 858 . 91 TYR CD2 C 132.871 0.300 1 859 . 91 TYR CD1 C 132.871 0.300 1 860 . 91 TYR CE2 C 116.884 0.300 1 861 . 91 TYR CE1 C 116.884 0.300 1 862 . 91 TYR N N 117.307 0.200 1 863 . 92 ARG H H 9.486 0.020 1 864 . 92 ARG HA H 4.174 0.020 1 865 . 92 ARG HB2 H 1.803 0.020 1 866 . 92 ARG HB3 H 1.803 0.020 1 867 . 92 ARG HG2 H 1.817 0.020 2 868 . 92 ARG HG3 H 1.670 0.020 2 869 . 92 ARG HD2 H 3.332 0.020 2 870 . 92 ARG HD3 H 3.028 0.020 2 871 . 92 ARG HE H 8.361 0.020 1 872 . 92 ARG CA C 57.346 0.300 1 873 . 92 ARG CB C 31.337 0.300 1 874 . 92 ARG CG C 26.449 0.300 1 875 . 92 ARG CD C 43.406 0.300 1 876 . 92 ARG N N 121.039 0.200 1 877 . 92 ARG NE N 87.079 0.200 1 878 . 93 THR H H 8.120 0.020 1 879 . 93 THR HA H 4.773 0.020 1 880 . 93 THR HB H 3.992 0.020 1 881 . 93 THR HG2 H 1.058 0.020 1 882 . 93 THR CA C 59.263 0.300 1 883 . 93 THR CB C 69.991 0.300 1 884 . 93 THR CG2 C 23.659 0.300 1 885 . 93 THR N N 108.185 0.200 1 886 . 94 ALA H H 9.232 0.020 1 887 . 94 ALA HA H 4.620 0.020 1 888 . 94 ALA HB H 1.397 0.020 1 889 . 94 ALA CA C 52.093 0.300 1 890 . 94 ALA CB C 21.126 0.300 1 891 . 94 ALA N N 125.205 0.200 1 892 . 95 PHE H H 7.778 0.020 1 893 . 95 PHE HA H 4.228 0.020 1 894 . 95 PHE HB2 H 1.637 0.020 1 895 . 95 PHE HB3 H 1.202 0.020 1 896 . 95 PHE HD1 H 6.619 0.020 1 897 . 95 PHE HD2 H 6.619 0.020 1 898 . 95 PHE HE1 H 6.701 0.020 1 899 . 95 PHE HE2 H 6.701 0.020 1 900 . 95 PHE CA C 56.918 0.300 1 901 . 95 PHE CB C 41.638 0.300 1 902 . 95 PHE CD2 C 128.590 0.300 1 903 . 95 PHE CD1 C 128.590 0.300 1 904 . 95 PHE CE2 C 128.590 0.300 1 905 . 95 PHE CE1 C 128.590 0.300 1 906 . 95 PHE N N 119.209 0.200 1 907 . 96 GLU H H 7.260 0.020 1 908 . 96 GLU HA H 4.114 0.020 1 909 . 96 GLU HB2 H 1.702 0.020 2 910 . 96 GLU HB3 H 1.550 0.020 2 911 . 96 GLU HG2 H 1.873 0.020 2 912 . 96 GLU HG3 H 1.766 0.020 2 913 . 96 GLU CA C 55.263 0.300 1 914 . 96 GLU CB C 32.671 0.300 1 915 . 96 GLU CG C 35.123 0.300 1 916 . 96 GLU N N 127.167 0.200 1 917 . 97 GLN H H 8.527 0.020 1 918 . 97 GLN HA H 4.231 0.020 1 919 . 97 GLN HB2 H 1.693 0.020 2 920 . 97 GLN HB3 H 1.479 0.020 2 921 . 97 GLN HG2 H 1.836 0.020 2 922 . 97 GLN HG3 H 2.207 0.020 2 923 . 97 GLN HE21 H 6.864 0.020 1 924 . 97 GLN HE22 H 7.006 0.020 1 925 . 97 GLN CA C 53.943 0.300 1 926 . 97 GLN CB C 30.267 0.300 1 927 . 97 GLN CG C 33.943 0.300 1 928 . 97 GLN N N 126.743 0.200 1 929 . 97 GLN NE2 N 111.784 0.200 1 930 . 98 GLY H H 8.727 0.020 1 931 . 98 GLY HA3 H 4.497 0.020 2 932 . 98 GLY HA2 H 3.778 0.020 2 933 . 98 GLY CA C 47.098 0.300 1 934 . 98 GLY N N 114.739 0.200 1 935 . 99 SER H H 8.427 0.020 1 936 . 99 SER HA H 4.394 0.020 1 937 . 99 SER HB2 H 3.598 0.020 1 938 . 99 SER HB3 H 3.748 0.020 1 939 . 99 SER CA C 55.750 0.300 1 940 . 99 SER CB C 63.251 0.300 1 941 . 99 SER N N 116.427 0.200 1 942 . 100 ALA H H 9.370 0.020 1 943 . 100 ALA HA H 4.886 0.020 1 944 . 100 ALA HB H 1.527 0.020 1 945 . 100 ALA CA C 49.250 0.300 1 946 . 100 ALA CB C 18.421 0.300 1 947 . 100 ALA N N 132.606 0.200 1 948 . 101 PRO HA H 4.157 0.020 1 949 . 101 PRO HB2 H 1.966 0.020 2 950 . 101 PRO HB3 H 2.102 0.020 2 951 . 101 PRO HG2 H 2.217 0.020 2 952 . 101 PRO HG3 H 2.034 0.020 2 953 . 101 PRO HD2 H 3.677 0.020 2 954 . 101 PRO HD3 H 4.239 0.020 2 955 . 101 PRO CA C 63.648 0.300 1 956 . 101 PRO CB C 32.094 0.300 1 957 . 101 PRO CG C 27.758 0.300 1 958 . 101 PRO CD C 50.903 0.300 1 959 . 102 LEU H H 7.642 0.020 1 960 . 102 LEU HA H 4.818 0.020 1 961 . 102 LEU HB2 H 2.475 0.020 1 962 . 102 LEU HB3 H 1.302 0.020 1 963 . 102 LEU HG H 2.101 0.020 1 964 . 102 LEU HD1 H 1.187 0.020 1 965 . 102 LEU HD2 H 1.060 0.020 1 966 . 102 LEU CA C 53.846 0.300 1 967 . 102 LEU CB C 45.590 0.300 1 968 . 102 LEU CG C 27.298 0.300 1 969 . 102 LEU CD2 C 23.644 0.300 1 970 . 102 LEU CD1 C 28.656 0.300 1 971 . 102 LEU N N 125.238 0.200 1 972 . 103 THR H H 8.851 0.020 1 973 . 103 THR HA H 5.043 0.020 1 974 . 103 THR HB H 4.453 0.020 1 975 . 103 THR HG2 H 1.093 0.020 1 976 . 103 THR CA C 59.398 0.300 1 977 . 103 THR CB C 71.176 0.300 1 978 . 103 THR CG2 C 21.478 0.300 1 979 . 103 THR N N 115.446 0.200 1 980 . 104 GLY H H 8.041 0.020 1 981 . 104 GLY HA2 H 3.808 0.020 1 982 . 104 GLY HA3 H 3.808 0.020 1 983 . 104 GLY CA C 47.356 0.300 1 984 . 104 GLY N N 108.461 0.200 1 985 . 105 GLU H H 7.642 0.020 1 986 . 105 GLU HA H 4.742 0.020 1 987 . 105 GLU HB2 H 1.880 0.020 2 988 . 105 GLU HB3 H 1.814 0.020 2 989 . 105 GLU HG2 H 2.206 0.020 1 990 . 105 GLU HG3 H 2.206 0.020 1 991 . 105 GLU CA C 52.567 0.300 1 992 . 105 GLU CB C 30.550 0.300 1 993 . 105 GLU CG C 35.753 0.300 1 994 . 105 GLU N N 122.468 0.200 1 995 . 106 PRO HA H 4.101 0.020 1 996 . 106 PRO HB2 H 1.977 0.020 2 997 . 106 PRO HB3 H 1.678 0.020 2 998 . 106 PRO HG2 H 1.708 0.020 2 999 . 106 PRO HG3 H 1.977 0.020 2 1000 . 106 PRO HD2 H 3.876 0.020 2 1001 . 106 PRO HD3 H 3.602 0.020 2 1002 . 106 PRO CA C 63.029 0.300 1 1003 . 106 PRO CB C 31.713 0.300 1 1004 . 106 PRO CG C 27.794 0.300 1 1005 . 106 PRO CD C 50.549 0.300 1 1006 . 107 ALA H H 7.868 0.020 1 1007 . 107 ALA HA H 4.611 0.020 1 1008 . 107 ALA HB H 1.383 0.020 1 1009 . 107 ALA CA C 50.811 0.300 1 1010 . 107 ALA CB C 22.486 0.300 1 1011 . 107 ALA N N 125.818 0.200 1 1012 . 108 THR H H 8.609 0.020 1 1013 . 108 THR HA H 5.006 0.020 1 1014 . 108 THR HB H 3.740 0.020 1 1015 . 108 THR HG2 H 0.948 0.020 1 1016 . 108 THR CA C 61.678 0.300 1 1017 . 108 THR CB C 69.371 0.300 1 1018 . 108 THR CG2 C 22.019 0.300 1 1019 . 108 THR N N 120.732 0.200 1 1020 . 109 ARG H H 8.611 0.020 1 1021 . 109 ARG HA H 4.311 0.020 1 1022 . 109 ARG HB2 H 0.780 0.020 2 1023 . 109 ARG HB3 H 1.303 0.020 2 1024 . 109 ARG HG2 H 1.376 0.020 2 1025 . 109 ARG HG3 H 1.303 0.020 2 1026 . 109 ARG HD2 H 3.140 0.020 1 1027 . 109 ARG HD3 H 3.140 0.020 1 1028 . 109 ARG HE H 7.196 0.020 1 1029 . 109 ARG CA C 53.641 0.300 1 1030 . 109 ARG CB C 31.885 0.300 1 1031 . 109 ARG CG C 27.401 0.300 1 1032 . 109 ARG CD C 42.750 0.300 1 1033 . 109 ARG N N 130.113 0.200 1 1034 . 109 ARG NE N 86.303 0.200 1 1035 . 110 GLU H H 7.562 0.020 1 1036 . 110 GLU HA H 5.078 0.020 1 1037 . 110 GLU HB2 H 1.646 0.020 1 1038 . 110 GLU HB3 H 1.646 0.020 1 1039 . 110 GLU HG2 H 1.881 0.020 1 1040 . 110 GLU HG3 H 1.881 0.020 1 1041 . 110 GLU CA C 54.426 0.300 1 1042 . 110 GLU CB C 33.216 0.300 1 1043 . 110 GLU CG C 36.425 0.300 1 1044 . 110 GLU N N 120.952 0.200 1 1045 . 111 TYR H H 9.421 0.020 1 1046 . 111 TYR HA H 4.762 0.020 1 1047 . 111 TYR HB2 H 2.427 0.020 1 1048 . 111 TYR HB3 H 2.910 0.020 1 1049 . 111 TYR HD1 H 7.233 0.020 1 1050 . 111 TYR HD2 H 7.233 0.020 1 1051 . 111 TYR HE1 H 6.899 0.020 1 1052 . 111 TYR HE2 H 6.899 0.020 1 1053 . 111 TYR CA C 56.794 0.300 1 1054 . 111 TYR CB C 42.603 0.300 1 1055 . 111 TYR CD2 C 132.513 0.300 1 1056 . 111 TYR CD1 C 132.513 0.300 1 1057 . 111 TYR CE2 C 116.937 0.300 1 1058 . 111 TYR CE1 C 116.937 0.300 1 1059 . 111 TYR N N 124.930 0.200 1 1060 . 112 ALA H H 8.566 0.020 1 1061 . 112 ALA HA H 5.405 0.020 1 1062 . 112 ALA HB H 1.401 0.020 1 1063 . 112 ALA CA C 50.329 0.300 1 1064 . 112 ALA CB C 21.005 0.300 1 1065 . 112 ALA N N 128.419 0.200 1 1066 . 113 PHE H H 8.547 0.020 1 1067 . 113 PHE HA H 5.072 0.020 1 1068 . 113 PHE HB2 H 3.273 0.020 1 1069 . 113 PHE HB3 H 3.045 0.020 1 1070 . 113 PHE CA C 56.434 0.300 1 1071 . 113 PHE CB C 41.482 0.300 1 1072 . 113 PHE N N 119.004 0.200 1 1073 . 114 THR H H 8.877 0.020 1 1074 . 114 THR HA H 5.094 0.020 1 1075 . 114 THR HB H 3.884 0.020 1 1076 . 114 THR HG2 H 1.007 0.020 1 1077 . 114 THR CA C 60.961 0.300 1 1078 . 114 THR CB C 70.636 0.300 1 1079 . 114 THR CG2 C 21.123 0.300 1 1080 . 114 THR N N 119.776 0.200 1 1081 . 115 SER H H 8.821 0.020 1 1082 . 115 SER HA H 4.635 0.020 1 1083 . 115 SER HB2 H 3.721 0.020 1 1084 . 115 SER HB3 H 3.721 0.020 1 1085 . 115 SER CA C 58.128 0.300 1 1086 . 115 SER CB C 64.007 0.300 1 1087 . 115 SER N N 120.484 0.200 1 1088 . 116 ASN H H 9.314 0.020 1 1089 . 116 ASN HA H 5.033 0.020 1 1090 . 116 ASN HB2 H 2.845 0.020 2 1091 . 116 ASN HB3 H 2.943 0.020 2 1092 . 116 ASN HD21 H 7.482 0.020 1 1093 . 116 ASN HD22 H 6.791 0.020 1 1094 . 116 ASN CA C 53.194 0.300 1 1095 . 116 ASN CB C 39.072 0.300 1 1096 . 116 ASN N N 128.033 0.200 1 1097 . 116 ASN ND2 N 112.667 0.200 1 1098 . 117 LEU H H 8.102 0.020 1 1099 . 117 LEU HA H 4.539 0.020 1 1100 . 117 LEU HB2 H 1.373 0.020 1 1101 . 117 LEU HB3 H 1.373 0.020 1 1102 . 117 LEU HG H 1.373 0.020 1 1103 . 117 LEU HD1 H 0.793 0.020 1 1104 . 117 LEU HD2 H 0.854 0.020 1 1105 . 117 LEU CA C 54.043 0.300 1 1106 . 117 LEU CB C 47.690 0.300 1 1107 . 117 LEU CG C 27.311 0.300 1 1108 . 117 LEU CD2 C 24.014 0.300 1 1109 . 117 LEU CD1 C 27.311 0.300 1 1110 . 117 LEU N N 121.100 0.200 1 1111 . 118 THR H H 7.865 0.020 1 1112 . 118 THR HA H 4.810 0.020 1 1113 . 118 THR HB H 3.887 0.020 1 1114 . 118 THR HG2 H 1.227 0.020 1 1115 . 118 THR CA C 59.897 0.300 1 1116 . 118 THR CB C 70.478 0.300 1 1117 . 118 THR CG2 C 22.163 0.300 1 1118 . 118 THR N N 118.855 0.200 1 1119 . 119 PHE H H 9.286 0.020 1 1120 . 119 PHE HA H 5.627 0.020 1 1121 . 119 PHE HB2 H 2.601 0.020 1 1122 . 119 PHE HB3 H 3.276 0.020 1 1123 . 119 PHE HD1 H 7.059 0.020 1 1124 . 119 PHE HD2 H 7.059 0.020 1 1125 . 119 PHE HE1 H 6.805 0.020 1 1126 . 119 PHE HE2 H 6.805 0.020 1 1127 . 119 PHE CA C 51.519 0.300 1 1128 . 119 PHE CB C 40.570 0.300 1 1129 . 119 PHE CD2 C 130.744 0.300 1 1130 . 119 PHE CD1 C 130.744 0.300 1 1131 . 119 PHE CE2 C 128.506 0.300 1 1132 . 119 PHE CE1 C 128.506 0.300 1 1133 . 119 PHE N N 126.984 0.200 1 1134 . 120 PRO HA H 4.922 0.020 1 1135 . 120 PRO HB2 H 2.389 0.020 2 1136 . 120 PRO HB3 H 2.224 0.020 2 1137 . 120 PRO HG2 H 2.101 0.020 2 1138 . 120 PRO HG3 H 2.224 0.020 2 1139 . 120 PRO HD2 H 3.987 0.020 2 1140 . 120 PRO HD3 H 3.886 0.020 2 1141 . 120 PRO CA C 60.770 0.300 1 1142 . 120 PRO CB C 31.605 0.300 1 1143 . 120 PRO CG C 27.109 0.300 1 1144 . 120 PRO CD C 50.780 0.300 1 1145 . 121 PRO HA H 4.167 0.020 1 1146 . 121 PRO HB2 H 1.620 0.020 2 1147 . 121 PRO HB3 H 2.068 0.020 2 1148 . 121 PRO HG2 H 1.849 0.020 2 1149 . 121 PRO HG3 H 2.068 0.020 2 1150 . 121 PRO HD2 H 3.562 0.020 2 1151 . 121 PRO HD3 H 3.788 0.020 2 1152 . 121 PRO CA C 63.148 0.300 1 1153 . 121 PRO CB C 31.786 0.300 1 1154 . 121 PRO CG C 26.792 0.300 1 1155 . 121 PRO CD C 49.212 0.300 1 1156 . 122 ASP H H 7.425 0.020 1 1157 . 122 ASP HA H 4.570 0.020 1 1158 . 122 ASP HB2 H 2.569 0.020 2 1159 . 122 ASP HB3 H 2.779 0.020 2 1160 . 122 ASP CA C 51.811 0.300 1 1161 . 122 ASP CB C 42.461 0.300 1 1162 . 122 ASP N N 120.898 0.200 1 1163 . 123 GLY H H 7.950 0.020 1 1164 . 123 GLY HA3 H 4.120 0.020 2 1165 . 123 GLY HA2 H 3.644 0.020 2 1166 . 123 GLY CA C 44.721 0.300 1 1167 . 123 GLY N N 105.792 0.200 1 1168 . 124 ASP H H 8.130 0.020 1 1169 . 124 ASP HA H 4.292 0.020 1 1170 . 124 ASP HB2 H 2.544 0.020 2 1171 . 124 ASP HB3 H 2.464 0.020 2 1172 . 124 ASP CA C 55.268 0.300 1 1173 . 124 ASP CB C 41.038 0.300 1 1174 . 124 ASP N N 119.430 0.200 1 1175 . 125 ALA H H 8.625 0.020 1 1176 . 125 ALA HA H 4.063 0.020 1 1177 . 125 ALA HB H 0.725 0.020 1 1178 . 125 ALA CA C 49.394 0.300 1 1179 . 125 ALA CB C 18.227 0.300 1 1180 . 125 ALA N N 125.382 0.200 1 1181 . 126 PRO HA H 4.542 0.020 1 1182 . 126 PRO HB2 H 1.495 0.020 1 1183 . 126 PRO HB3 H 1.495 0.020 1 1184 . 126 PRO HG2 H 1.668 0.020 1 1185 . 126 PRO HG3 H 1.668 0.020 1 1186 . 126 PRO HD2 H 2.940 0.020 2 1187 . 126 PRO HD3 H 3.180 0.020 2 1188 . 126 PRO CA C 61.645 0.300 1 1189 . 126 PRO CB C 32.854 0.300 1 1190 . 126 PRO CG C 26.473 0.300 1 1191 . 126 PRO CD C 49.376 0.300 1 1192 . 127 GLY H H 8.668 0.020 1 1193 . 127 GLY HA3 H 4.467 0.020 2 1194 . 127 GLY HA2 H 3.765 0.020 2 1195 . 127 GLY CA C 46.161 0.300 1 1196 . 127 GLY N N 108.699 0.200 1 1197 . 128 GLN H H 9.531 0.020 1 1198 . 128 GLN HA H 5.632 0.020 1 1199 . 128 GLN HB2 H 1.702 0.020 2 1200 . 128 GLN HB3 H 1.893 0.020 2 1201 . 128 GLN HG2 H 1.846 0.020 1 1202 . 128 GLN HG3 H 1.846 0.020 1 1203 . 128 GLN HE21 H 6.889 0.020 1 1204 . 128 GLN HE22 H 8.232 0.020 1 1205 . 128 GLN CA C 53.766 0.300 1 1206 . 128 GLN CB C 32.680 0.300 1 1207 . 128 GLN CG C 34.213 0.300 1 1208 . 128 GLN N N 126.203 0.200 1 1209 . 128 GLN NE2 N 115.897 0.200 1 1210 . 129 VAL H H 8.271 0.020 1 1211 . 129 VAL HA H 4.665 0.020 1 1212 . 129 VAL HB H 2.060 0.020 1 1213 . 129 VAL HG1 H 1.169 0.020 2 1214 . 129 VAL HG2 H 1.087 0.020 2 1215 . 129 VAL CA C 60.920 0.300 1 1216 . 129 VAL CB C 33.782 0.300 1 1217 . 129 VAL CG2 C 21.952 0.300 2 1218 . 129 VAL CG1 C 23.624 0.300 2 1219 . 129 VAL N N 123.760 0.200 1 1220 . 130 ALA H H 8.732 0.020 1 1221 . 130 ALA HA H 5.468 0.020 1 1222 . 130 ALA HB H 0.858 0.020 1 1223 . 130 ALA CA C 50.853 0.300 1 1224 . 130 ALA CB C 23.300 0.300 1 1225 . 130 ALA N N 128.793 0.200 1 1226 . 131 PHE H H 8.943 0.020 1 1227 . 131 PHE HA H 4.782 0.020 1 1228 . 131 PHE HB2 H 3.039 0.020 1 1229 . 131 PHE HB3 H 2.277 0.020 1 1230 . 131 PHE HD1 H 6.950 0.020 1 1231 . 131 PHE HD2 H 6.950 0.020 1 1232 . 131 PHE HE1 H 6.197 0.020 1 1233 . 131 PHE HE2 H 6.197 0.020 1 1234 . 131 PHE CA C 56.057 0.300 1 1235 . 131 PHE CB C 39.909 0.300 1 1236 . 131 PHE CD2 C 130.410 0.300 1 1237 . 131 PHE CD1 C 130.410 0.300 1 1238 . 131 PHE CE2 C 128.980 0.300 1 1239 . 131 PHE CE1 C 128.980 0.300 1 1240 . 131 PHE N N 120.249 0.200 1 1241 . 132 HIS H H 9.466 0.020 1 1242 . 132 HIS HA H 5.283 0.020 1 1243 . 132 HIS HB2 H 2.819 0.020 1 1244 . 132 HIS HB3 H 2.819 0.020 1 1245 . 132 HIS HD2 H 6.683 0.020 1 1246 . 132 HIS HE1 H 8.013 0.020 1 1247 . 132 HIS CA C 53.822 0.300 1 1248 . 132 HIS CB C 33.313 0.300 1 1249 . 132 HIS CD2 C 112.208 0.300 1 1250 . 132 HIS CE1 C 140.642 0.300 1 1251 . 132 HIS N N 126.545 0.200 1 1252 . 132 HIS ND1 N 255.001 0.200 1 1253 . 132 HIS NE2 N 165.382 0.200 1 1254 . 133 LEU H H 8.377 0.020 1 1255 . 133 LEU HA H 4.185 0.020 1 1256 . 133 LEU HB2 H 1.483 0.020 2 1257 . 133 LEU HB3 H 0.881 0.020 2 1258 . 133 LEU HG H 1.163 0.020 1 1259 . 133 LEU HD1 H 0.109 0.020 1 1260 . 133 LEU HD2 H -0.229 0.020 1 1261 . 133 LEU CA C 53.885 0.300 1 1262 . 133 LEU CB C 44.866 0.300 1 1263 . 133 LEU CG C 26.391 0.300 1 1264 . 133 LEU CD2 C 20.713 0.300 1 1265 . 133 LEU CD1 C 25.150 0.300 1 1266 . 133 LEU N N 125.969 0.200 1 1267 . 134 GLY H H 9.523 0.020 1 1268 . 134 GLY HA3 H 3.915 0.020 2 1269 . 134 GLY HA2 H 3.337 0.020 2 1270 . 134 GLY CA C 46.885 0.300 1 1271 . 134 GLY N N 112.041 0.200 1 1272 . 135 LYS H H 7.466 0.020 1 1273 . 135 LYS HA H 4.641 0.020 1 1274 . 135 LYS HB2 H 2.177 0.020 1 1275 . 135 LYS HB3 H 2.017 0.020 1 1276 . 135 LYS HG2 H 1.262 0.020 1 1277 . 135 LYS HG3 H 1.262 0.020 1 1278 . 135 LYS HD2 H 1.484 0.020 1 1279 . 135 LYS HD3 H 1.484 0.020 1 1280 . 135 LYS CA C 53.763 0.300 1 1281 . 135 LYS CB C 38.476 0.300 1 1282 . 135 LYS CG C 25.240 0.300 1 1283 . 135 LYS CD C 27.951 0.300 1 1284 . 135 LYS N N 126.805 0.200 1 1285 . 136 ALA H H 8.579 0.020 1 1286 . 136 ALA HA H 3.921 0.020 1 1287 . 136 ALA HB H 1.352 0.020 1 1288 . 136 ALA CA C 55.023 0.300 1 1289 . 136 ALA CB C 18.911 0.300 1 1290 . 136 ALA N N 124.951 0.200 1 1291 . 137 GLY H H 7.737 0.020 1 1292 . 137 GLY HA3 H 4.432 0.020 2 1293 . 137 GLY HA2 H 3.452 0.020 2 1294 . 137 GLY CA C 43.721 0.300 1 1295 . 137 GLY N N 109.106 0.200 1 1296 . 138 ALA H H 7.869 0.020 1 1297 . 138 ALA HA H 4.138 0.020 1 1298 . 138 ALA HB H 1.226 0.020 1 1299 . 138 ALA CA C 52.419 0.300 1 1300 . 138 ALA CB C 20.119 0.300 1 1301 . 138 ALA N N 123.814 0.200 1 1302 . 139 TYR H H 7.640 0.020 1 1303 . 139 TYR HA H 4.812 0.020 1 1304 . 139 TYR HB2 H 2.753 0.020 1 1305 . 139 TYR HB3 H 3.234 0.020 1 1306 . 139 TYR HD1 H 7.039 0.020 1 1307 . 139 TYR HD2 H 7.039 0.020 1 1308 . 139 TYR HE1 H 6.537 0.020 1 1309 . 139 TYR HE2 H 6.537 0.020 1 1310 . 139 TYR CA C 56.504 0.300 1 1311 . 139 TYR CB C 39.034 0.300 1 1312 . 139 TYR CD2 C 132.856 0.300 1 1313 . 139 TYR CD1 C 132.856 0.300 1 1314 . 139 TYR CE2 C 141.104 0.300 1 1315 . 139 TYR CE1 C 141.104 0.300 1 1316 . 139 TYR N N 117.622 0.200 1 1317 . 140 GLU H H 8.812 0.020 1 1318 . 140 GLU HA H 5.003 0.020 1 1319 . 140 GLU HB2 H 1.905 0.020 2 1320 . 140 GLU HB3 H 2.080 0.020 2 1321 . 140 GLU HG2 H 2.108 0.020 1 1322 . 140 GLU HG3 H 2.108 0.020 1 1323 . 140 GLU CA C 54.741 0.300 1 1324 . 140 GLU CB C 33.129 0.300 1 1325 . 140 GLU CG C 36.993 0.300 1 1326 . 140 GLU N N 122.279 0.200 1 1327 . 141 PHE H H 8.906 0.020 1 1328 . 141 PHE HA H 5.267 0.020 1 1329 . 141 PHE HB2 H 2.929 0.020 1 1330 . 141 PHE HB3 H 2.466 0.020 1 1331 . 141 PHE HD1 H 6.870 0.020 1 1332 . 141 PHE HD2 H 6.870 0.020 1 1333 . 141 PHE HE1 H 6.608 0.020 1 1334 . 141 PHE HE2 H 6.608 0.020 1 1335 . 141 PHE CA C 55.486 0.300 1 1336 . 141 PHE CB C 42.581 0.300 1 1337 . 141 PHE CD2 C 130.858 0.300 1 1338 . 141 PHE CD1 C 130.858 0.300 1 1339 . 141 PHE CE2 C 129.078 0.300 1 1340 . 141 PHE CE1 C 129.078 0.300 1 1341 . 141 PHE N N 131.033 0.200 1 1342 . 142 CYS H H 8.271 0.020 1 1343 . 142 CYS HA H 5.713 0.020 1 1344 . 142 CYS HB2 H 2.987 0.020 1 1345 . 142 CYS HB3 H 2.135 0.020 1 1346 . 142 CYS CA C 54.059 0.300 1 1347 . 142 CYS CB C 49.538 0.300 1 1348 . 142 CYS N N 124.654 0.200 1 1349 . 143 ILE H H 9.011 0.020 1 1350 . 143 ILE HA H 4.701 0.020 1 1351 . 143 ILE HB H 0.962 0.020 1 1352 . 143 ILE HG2 H 0.022 0.020 1 1353 . 143 ILE HG12 H 1.853 0.020 2 1354 . 143 ILE HG13 H 0.637 0.020 2 1355 . 143 ILE CA C 58.912 0.300 1 1356 . 143 ILE CB C 41.577 0.300 1 1357 . 143 ILE CG2 C 14.127 0.300 1 1358 . 143 ILE CG1 C 28.810 0.300 1 1359 . 143 ILE CD1 C 15.087 0.300 1 1360 . 143 ILE N N 120.847 0.200 1 1361 . 144 SER H H 8.481 0.020 1 1362 . 144 SER HA H 4.904 0.020 1 1363 . 144 SER HB2 H 3.978 0.020 1 1364 . 144 SER HB3 H 3.662 0.020 1 1365 . 144 SER CA C 58.195 0.300 1 1366 . 144 SER CB C 65.008 0.300 1 1367 . 144 SER N N 118.373 0.200 1 1368 . 145 GLN H H 7.365 0.020 1 1369 . 145 GLN HA H 5.628 0.020 1 1370 . 145 GLN HB2 H 2.119 0.020 1 1371 . 145 GLN HB3 H 2.119 0.020 1 1372 . 145 GLN HG2 H 2.372 0.020 1 1373 . 145 GLN HG3 H 2.372 0.020 1 1374 . 145 GLN HE21 H 7.260 0.020 1 1375 . 145 GLN HE22 H 6.432 0.020 1 1376 . 145 GLN CA C 54.882 0.300 1 1377 . 145 GLN CB C 32.034 0.300 1 1378 . 145 GLN CG C 33.038 0.300 1 1379 . 145 GLN N N 125.524 0.200 1 1380 . 145 GLN NE2 N 111.340 0.200 1 1381 . 146 VAL H H 8.704 0.020 1 1382 . 146 VAL HA H 5.251 0.020 1 1383 . 146 VAL HB H 2.250 0.020 1 1384 . 146 VAL HG1 H 1.384 0.020 2 1385 . 146 VAL HG2 H 1.136 0.020 2 1386 . 146 VAL CA C 60.528 0.300 1 1387 . 146 VAL CB C 34.930 0.300 1 1388 . 146 VAL CG2 C 21.813 0.300 1 1389 . 146 VAL CG1 C 21.813 0.300 1 1390 . 146 VAL N N 124.367 0.200 1 1391 . 147 SER H H 9.009 0.020 1 1392 . 147 SER HA H 5.134 0.020 1 1393 . 147 SER HB2 H 3.451 0.020 2 1394 . 147 SER HB3 H 3.944 0.020 2 1395 . 147 SER CA C 56.251 0.300 1 1396 . 147 SER CB C 64.478 0.300 1 1397 . 147 SER N N 120.483 0.200 1 1398 . 148 LEU H H 10.582 0.020 1 1399 . 148 LEU HA H 5.703 0.020 1 1400 . 148 LEU HB2 H 1.326 0.020 2 1401 . 148 LEU HB3 H 2.080 0.020 2 1402 . 148 LEU HG H 1.551 0.020 1 1403 . 148 LEU HD1 H 1.109 0.020 1 1404 . 148 LEU HD2 H 0.779 0.020 1 1405 . 148 LEU CA C 54.085 0.300 1 1406 . 148 LEU CB C 45.025 0.300 1 1407 . 148 LEU CG C 28.088 0.300 1 1408 . 148 LEU CD2 C 27.650 0.300 1 1409 . 148 LEU CD1 C 24.700 0.300 1 1410 . 148 LEU N N 134.511 0.200 1 1411 . 149 THR H H 8.895 0.020 1 1412 . 149 THR HA H 5.786 0.020 1 1413 . 149 THR HB H 3.971 0.020 1 1414 . 149 THR HG2 H 1.056 0.020 1 1415 . 149 THR CA C 58.218 0.300 1 1416 . 149 THR CB C 72.482 0.300 1 1417 . 149 THR CG2 C 21.827 0.300 1 1418 . 149 THR N N 116.981 0.200 1 1419 . 150 THR H H 8.219 0.020 1 1420 . 150 THR HA H 4.677 0.020 1 1421 . 150 THR HB H 4.035 0.020 1 1422 . 150 THR HG2 H 1.100 0.020 1 1423 . 150 THR CA C 59.817 0.300 1 1424 . 150 THR CB C 70.238 0.300 1 1425 . 150 THR CG2 C 18.967 0.300 1 1426 . 150 THR N N 113.680 0.200 1 1427 . 151 SER H H 7.700 0.020 1 1428 . 151 SER HA H 4.650 0.020 1 1429 . 151 SER HB2 H 3.687 0.020 1 1430 . 151 SER HB3 H 3.687 0.020 1 1431 . 151 SER CA C 57.553 0.300 1 1432 . 151 SER CB C 64.178 0.300 1 1433 . 151 SER N N 119.158 0.200 1 1434 . 152 ALA H H 8.382 0.020 1 1435 . 152 ALA HA H 4.332 0.020 1 1436 . 152 ALA HB H 1.304 0.020 1 1437 . 152 ALA CA C 52.570 0.300 1 1438 . 152 ALA CB C 19.723 0.300 1 1439 . 152 ALA N N 128.710 0.200 1 1440 . 153 THR H H 7.723 0.020 1 1441 . 153 THR HA H 4.089 0.020 1 1442 . 153 THR HB H 4.597 0.020 1 1443 . 153 THR HG2 H 1.093 0.020 1 1444 . 153 THR CA C 62.898 0.300 1 1445 . 153 THR CB C 70.619 0.300 1 1446 . 153 THR CG2 C 22.193 0.300 1 1447 . 153 THR N N 119.990 0.200 1 stop_ save_