data_19013 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the RRM domain of the hypothetical protein CAGL0M09691g from Candida glabrata ; _BMRB_accession_number 19013 _BMRB_flat_file_name bmr19013.str _Entry_type original _Submission_date 2013-02-07 _Accession_date 2013-02-07 _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 Harris R. . . 2 Hillerich B. . . 3 Ahmed M. . . 4 Bonanno J. B. . 5 Chamala S. . . 6 Evans B. . . 7 Lafleur J. . . 8 Hammonds J. . . 9 Washington E. . . 10 Stead M. . . 11 Love J. . . 12 Attonito J. . . 13 Seidel R. D. . 14 Chook Y. M. . 15 Rout M. P. . 16 Girvin M. E. . 17 Almo S. C. . 18 Harris R. . . 19 Hillerich B. . . 20 Ahmed M. . . 21 Bonanno J. B. . 22 Chamala S. . . 23 Evans B. . . 24 Lafleur J. . . 25 Washington E. . . 26 Stead M. . . 27 Love J. . . 28 Attonito J. . . 29 Patel H. . . 30 Seidel R. D. . 31 Chook Y. M. . 32 Rout M. P. . 33 Girvin M. E. . 34 Almo S. C. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 694 "13C chemical shifts" 532 "15N chemical shifts" 131 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-03-06 original author . stop_ _Original_release_date 2013-03-06 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of the RRM domain of the hypothetical protein CAGL0M09691g from Candida glabrata' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Harris R. . . 2 Hillerich B. . . 3 Ahmed M. . . 4 Bonanno J. B. . 5 Chamala S. . . 6 Evans B. . . 7 Lafleur J. . . 8 Hammonds J. . . 9 Washington E. . . 10 Stead M. . . 11 Love J. . . 12 Attonito J. . . 13 Patel H. B. . 14 Seidel R. D. . 15 Chook Y. M. . 16 Rout M. P. . 17 Girvin M. E. . 18 Almo S. C. . stop_ _Journal_abbreviation 'To be published' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'RRM domain of the hypothetical protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'RRM domain of the hypothetical protein' $RRM_domain_of_the_hypothetical_protein stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_RRM_domain_of_the_hypothetical_protein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common RRM_domain_of_the_hypothetical_protein _Molecular_mass 14227.990 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 124 _Mol_residue_sequence ; MSLGSESETGNAVVVFGYRE AITKQILAYFAQFGEILEDL ESELGDTETMRTPGYFFQQA PNRRRISREHGRTWTKLTYA NHSSYLRALREHGTIYCGAA IGCVPYKHELISELSREGHH HHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 SER 3 3 LEU 4 4 GLY 5 5 SER 6 6 GLU 7 7 SER 8 8 GLU 9 9 THR 10 10 GLY 11 11 ASN 12 12 ALA 13 13 VAL 14 14 VAL 15 15 VAL 16 16 PHE 17 17 GLY 18 18 TYR 19 19 ARG 20 20 GLU 21 21 ALA 22 22 ILE 23 23 THR 24 24 LYS 25 25 GLN 26 26 ILE 27 27 LEU 28 28 ALA 29 29 TYR 30 30 PHE 31 31 ALA 32 32 GLN 33 33 PHE 34 34 GLY 35 35 GLU 36 36 ILE 37 37 LEU 38 38 GLU 39 39 ASP 40 40 LEU 41 41 GLU 42 42 SER 43 43 GLU 44 44 LEU 45 45 GLY 46 46 ASP 47 47 THR 48 48 GLU 49 49 THR 50 50 MET 51 51 ARG 52 52 THR 53 53 PRO 54 54 GLY 55 55 TYR 56 56 PHE 57 57 PHE 58 58 GLN 59 59 GLN 60 60 ALA 61 61 PRO 62 62 ASN 63 63 ARG 64 64 ARG 65 65 ARG 66 66 ILE 67 67 SER 68 68 ARG 69 69 GLU 70 70 HIS 71 71 GLY 72 72 ARG 73 73 THR 74 74 TRP 75 75 THR 76 76 LYS 77 77 LEU 78 78 THR 79 79 TYR 80 80 ALA 81 81 ASN 82 82 HIS 83 83 SER 84 84 SER 85 85 TYR 86 86 LEU 87 87 ARG 88 88 ALA 89 89 LEU 90 90 ARG 91 91 GLU 92 92 HIS 93 93 GLY 94 94 THR 95 95 ILE 96 96 TYR 97 97 CYS 98 98 GLY 99 99 ALA 100 100 ALA 101 101 ILE 102 102 GLY 103 103 CYS 104 104 VAL 105 105 PRO 106 106 TYR 107 107 LYS 108 108 HIS 109 109 GLU 110 110 LEU 111 111 ILE 112 112 SER 113 113 GLU 114 114 LEU 115 115 SER 116 116 ARG 117 117 GLU 118 118 GLY 119 119 HIS 120 120 HIS 121 121 HIS 122 122 HIS 123 123 HIS 124 124 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2013-11-05 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 2M4M "Solution Structure Of The Rrm Domain Of The Hypothetical Protein Cagl0m09691g From Candida Glabrata" 100.00 124 100.00 100.00 8.02e-86 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $RRM_domain_of_the_hypothetical_protein ascomycetes 5478 Eukaryota Fungi Candida glabrata stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $RRM_domain_of_the_hypothetical_protein 'recombinant technology' . Escherichia coli BL21(DE3) pET 'modified pET26' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '10mM Na Acetate buffer, 100mM NaCl, pH 4.5, 0.5mM DTT, 0.5mM EDTA' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RRM_domain_of_the_hypothetical_protein 1.0 mM '[U-100% 13C; U-100% 15N]' 'sodium acetate' 10 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' DTT 0.5 mM 'natural abundance' EDTA 0.5 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '10mM Na Acetate buffer, 100mM NaCl, pH4.5, 0.5mM DTT, 0.5mM EDTA' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RRM_domain_of_the_hypothetical_protein 1.0 mM '[U-100% 13C; U-100% 15N]' 'sodium acetate' 10 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' DTT 0.5 mM 'natural abundance' EDTA 0.5 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version 1.21 loop_ _Vendor _Address _Electronic_address 'Brunger A. T. et.al.' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version 2.2D loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_MDDNMR _Saveframe_category software _Name MDDNMR _Version 2.2 loop_ _Vendor _Address _Electronic_address '(MDDNMR) Orekhov, Jaravine, Kazimierczuk' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CCPN_Analysis _Saveframe_category software _Name CCPN_Analysis _Version 2.2 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_ARIA _Saveframe_category software _Name ARIA _Version 2.3 loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.32 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '15N HSQC' _Sample_label $sample_1 save_ save_15N_NOESY-HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '15N NOESY-HSQC' _Sample_label $sample_1 save_ save_13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '13C HSQC' _Sample_label $sample_2 save_ save_aromatic_13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name 'aromatic 13C HSQC' _Sample_label $sample_2 save_ save_13C_NOESY-HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '13C NOESY-HSQC' _Sample_label $sample_2 save_ save_13C_aromatic_NOESY-HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '13C aromatic NOESY-HSQC' _Sample_label $sample_2 save_ save_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_HNCACO_8 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACO _Sample_label $sample_1 save_ save_HNCA_9 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_1 save_ save_HNCOCA_10 _Saveframe_category NMR_applied_experiment _Experiment_name HNCOCA _Sample_label $sample_1 save_ save_HNCACB_11 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_CBCACONH_12 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 110 . mM pH 4.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '15N HSQC' '13C HSQC' 'aromatic 13C HSQC' HNCO HNCA stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'RRM domain of the hypothetical protein' _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 2 2 SER HA H 4.167 0.005 1 2 2 2 SER HB2 H 4.000 0.005 1 3 2 2 SER HB3 H 4.000 0.005 1 4 2 2 SER C C 170.960 0.001 1 5 2 2 SER CA C 57.139 0.004 1 6 2 2 SER CB C 63.027 0.037 1 7 3 3 LEU H H 8.788 0.001 1 8 3 3 LEU HA H 4.415 0.002 1 9 3 3 LEU HB2 H 1.659 0.013 1 10 3 3 LEU HB3 H 1.659 0.013 1 11 3 3 LEU HG H 1.658 0.010 1 12 3 3 LEU HD1 H 0.938 0.010 2 13 3 3 LEU HD2 H 0.899 0.004 2 14 3 3 LEU C C 177.886 0.003 1 15 3 3 LEU CA C 55.625 0.006 1 16 3 3 LEU CB C 42.334 0.014 1 17 3 3 LEU CG C 26.960 0.010 1 18 3 3 LEU CD1 C 24.767 0.010 2 19 3 3 LEU CD2 C 23.558 0.010 2 20 3 3 LEU N N 123.102 0.029 1 21 4 4 GLY H H 8.636 0.001 1 22 4 4 GLY HA2 H 4.003 0.010 1 23 4 4 GLY HA3 H 4.003 0.010 1 24 4 4 GLY C C 174.473 0.005 1 25 4 4 GLY CA C 45.270 0.003 1 26 4 4 GLY N N 110.546 0.014 1 27 5 5 SER H H 8.249 0.001 1 28 5 5 SER HA H 4.472 0.002 1 29 5 5 SER HB2 H 3.861 0.001 2 30 5 5 SER HB3 H 3.933 0.003 2 31 5 5 SER C C 175.085 0.004 1 32 5 5 SER CA C 58.419 0.004 1 33 5 5 SER CB C 63.648 0.004 1 34 5 5 SER N N 115.839 0.013 1 35 6 6 GLU H H 8.650 0.001 1 36 6 6 GLU HA H 4.340 0.002 1 37 6 6 GLU HB2 H 2.004 0.006 2 38 6 6 GLU HB3 H 2.118 0.002 2 39 6 6 GLU HG2 H 2.304 0.007 1 40 6 6 GLU HG3 H 2.304 0.007 1 41 6 6 GLU C C 176.767 0.004 1 42 6 6 GLU CA C 57.020 0.010 1 43 6 6 GLU CB C 29.785 0.018 1 44 6 6 GLU CG C 36.254 0.010 1 45 6 6 GLU N N 122.855 0.022 1 46 7 7 SER H H 8.301 0.001 1 47 7 7 SER HA H 4.444 0.010 1 48 7 7 SER HB2 H 3.849 0.010 2 49 7 7 SER HB3 H 3.916 0.010 2 50 7 7 SER C C 174.946 0.007 1 51 7 7 SER CA C 58.587 0.004 1 52 7 7 SER CB C 63.645 0.002 1 53 7 7 SER N N 116.046 0.017 1 54 8 8 GLU H H 8.463 0.001 1 55 8 8 GLU HA H 4.372 0.004 1 56 8 8 GLU HB2 H 2.032 0.003 2 57 8 8 GLU HB3 H 2.135 0.005 2 58 8 8 GLU HG2 H 2.306 0.003 1 59 8 8 GLU HG3 H 2.309 0.001 1 60 8 8 GLU C C 176.929 0.003 1 61 8 8 GLU CA C 56.902 0.011 1 62 8 8 GLU CB C 29.837 0.007 1 63 8 8 GLU CG C 36.254 0.010 1 64 8 8 GLU N N 122.758 0.020 1 65 9 9 THR H H 8.121 0.002 1 66 9 9 THR HA H 4.295 0.003 1 67 9 9 THR HB H 4.290 0.001 1 68 9 9 THR HG2 H 1.216 0.008 1 69 9 9 THR C C 175.371 0.011 1 70 9 9 THR CA C 62.279 0.021 1 71 9 9 THR CB C 69.828 0.069 1 72 9 9 THR CG2 C 21.689 0.010 1 73 9 9 THR N N 113.221 0.025 1 74 10 10 GLY H H 8.257 0.002 1 75 10 10 GLY HA2 H 3.877 0.010 1 76 10 10 GLY HA3 H 3.877 0.010 1 77 10 10 GLY C C 173.283 0.005 1 78 10 10 GLY CA C 45.731 0.004 1 79 10 10 GLY N N 110.774 0.016 1 80 11 11 ASN H H 8.240 0.002 1 81 11 11 ASN HA H 4.267 0.005 1 82 11 11 ASN HB2 H 2.892 0.010 2 83 11 11 ASN HB3 H 3.094 0.003 2 84 11 11 ASN HD21 H 7.175 0.001 1 85 11 11 ASN HD22 H 6.945 0.005 1 86 11 11 ASN C C 174.352 0.008 1 87 11 11 ASN CA C 52.467 0.019 1 88 11 11 ASN CB C 39.483 0.005 1 89 11 11 ASN N N 116.215 0.028 1 90 11 11 ASN ND2 N 112.518 0.048 1 91 12 12 ALA H H 7.960 0.002 1 92 12 12 ALA HA H 5.985 0.003 1 93 12 12 ALA HB H 1.342 0.003 1 94 12 12 ALA C C 177.325 0.005 1 95 12 12 ALA CA C 50.537 0.014 1 96 12 12 ALA CB C 21.830 0.030 1 97 12 12 ALA N N 121.979 0.027 1 98 13 13 VAL H H 9.576 0.003 1 99 13 13 VAL HA H 5.326 0.003 1 100 13 13 VAL HB H 2.260 0.004 1 101 13 13 VAL HG1 H 0.898 0.008 2 102 13 13 VAL HG2 H 0.933 0.005 2 103 13 13 VAL C C 175.275 0.004 1 104 13 13 VAL CA C 58.762 0.008 1 105 13 13 VAL CB C 35.161 0.008 1 106 13 13 VAL CG1 C 19.341 0.028 2 107 13 13 VAL CG2 C 23.716 0.026 2 108 13 13 VAL N N 116.191 0.032 1 109 14 14 VAL H H 9.362 0.002 1 110 14 14 VAL HA H 5.238 0.003 1 111 14 14 VAL HB H 1.912 0.003 1 112 14 14 VAL HG1 H 0.964 0.002 2 113 14 14 VAL HG2 H 1.052 0.002 2 114 14 14 VAL C C 174.716 0.002 1 115 14 14 VAL CA C 61.296 0.021 1 116 14 14 VAL CB C 34.380 0.010 1 117 14 14 VAL CG1 C 21.745 0.010 2 118 14 14 VAL CG2 C 23.734 0.017 2 119 14 14 VAL N N 119.334 0.017 1 120 15 15 VAL H H 9.131 0.003 1 121 15 15 VAL HA H 5.308 0.006 1 122 15 15 VAL HB H 1.747 0.006 1 123 15 15 VAL HG1 H 0.894 0.006 2 124 15 15 VAL HG2 H 0.179 0.002 2 125 15 15 VAL C C 176.256 0.010 1 126 15 15 VAL CA C 60.155 0.009 1 127 15 15 VAL CB C 33.301 0.035 1 128 15 15 VAL CG1 C 22.033 0.022 2 129 15 15 VAL CG2 C 20.746 0.007 2 130 15 15 VAL N N 127.812 0.022 1 131 16 16 PHE H H 8.997 0.002 1 132 16 16 PHE HA H 5.919 0.007 1 133 16 16 PHE HB2 H 3.447 0.005 2 134 16 16 PHE HB3 H 3.043 0.007 2 135 16 16 PHE HD1 H 7.087 0.007 3 136 16 16 PHE HD2 H 7.087 0.007 3 137 16 16 PHE HE1 H 7.354 0.008 3 138 16 16 PHE HE2 H 7.354 0.008 3 139 16 16 PHE HZ H 7.423 0.010 1 140 16 16 PHE C C 174.623 0.001 1 141 16 16 PHE CA C 56.135 0.015 1 142 16 16 PHE CB C 42.093 0.026 1 143 16 16 PHE CD1 C 132.911 0.039 3 144 16 16 PHE CD2 C 132.911 0.039 3 145 16 16 PHE CE1 C 131.163 0.019 3 146 16 16 PHE CE2 C 131.163 0.019 3 147 16 16 PHE CZ C 129.580 0.032 1 148 16 16 PHE N N 122.243 0.036 1 149 17 17 GLY H H 8.714 0.003 1 150 17 17 GLY HA2 H 4.570 0.004 2 151 17 17 GLY HA3 H 3.945 0.010 2 152 17 17 GLY C C 174.023 0.001 1 153 17 17 GLY CA C 44.961 0.028 1 154 17 17 GLY N N 106.894 0.027 1 155 18 18 TYR H H 6.977 0.003 1 156 18 18 TYR HA H 4.866 0.005 1 157 18 18 TYR HB2 H 2.648 0.007 2 158 18 18 TYR HB3 H 3.021 0.006 2 159 18 18 TYR HD1 H 6.765 0.007 3 160 18 18 TYR HD2 H 6.765 0.007 3 161 18 18 TYR HE1 H 6.652 0.004 3 162 18 18 TYR HE2 H 6.652 0.004 3 163 18 18 TYR C C 173.847 0.006 1 164 18 18 TYR CA C 53.165 0.008 1 165 18 18 TYR CB C 39.831 0.032 1 166 18 18 TYR CD1 C 133.925 0.040 3 167 18 18 TYR CD2 C 133.925 0.040 3 168 18 18 TYR CE1 C 117.684 0.027 3 169 18 18 TYR CE2 C 117.684 0.027 3 170 18 18 TYR N N 115.205 0.024 1 171 19 19 ARG H H 7.681 0.003 1 172 19 19 ARG HA H 4.455 0.002 1 173 19 19 ARG HB2 H 2.013 0.006 2 174 19 19 ARG HB3 H 1.887 0.013 2 175 19 19 ARG HG2 H 1.745 0.005 2 176 19 19 ARG HG3 H 1.834 0.004 2 177 19 19 ARG HD2 H 3.323 0.003 1 178 19 19 ARG HD3 H 3.323 0.003 1 179 19 19 ARG HE H 7.401 0.002 1 180 19 19 ARG C C 177.198 0.002 1 181 19 19 ARG CA C 54.928 0.022 1 182 19 19 ARG CB C 30.721 0.016 1 183 19 19 ARG CG C 28.084 0.025 1 184 19 19 ARG CD C 43.369 0.008 1 185 19 19 ARG N N 116.814 0.030 1 186 19 19 ARG NE N 84.675 0.039 1 187 20 20 GLU H H 9.104 0.002 1 188 20 20 GLU HA H 4.057 0.003 1 189 20 20 GLU HB2 H 2.087 0.004 1 190 20 20 GLU HB3 H 2.087 0.004 1 191 20 20 GLU HG2 H 2.505 0.003 2 192 20 20 GLU HG3 H 2.375 0.005 2 193 20 20 GLU C C 180.643 0.002 1 194 20 20 GLU CA C 59.529 0.024 1 195 20 20 GLU CB C 29.863 0.025 1 196 20 20 GLU CG C 35.794 0.042 1 197 20 20 GLU N N 125.261 0.025 1 198 21 21 ALA H H 8.825 0.002 1 199 21 21 ALA HA H 4.354 0.006 1 200 21 21 ALA HB H 1.534 0.002 1 201 21 21 ALA C C 179.291 0.007 1 202 21 21 ALA CA C 54.680 0.049 1 203 21 21 ALA CB C 19.410 0.009 1 204 21 21 ALA N N 119.760 0.030 1 205 22 22 ILE H H 7.743 0.003 1 206 22 22 ILE HA H 5.175 0.003 1 207 22 22 ILE HB H 2.357 0.009 1 208 22 22 ILE HG12 H 1.500 0.007 1 209 22 22 ILE HG13 H 1.500 0.007 1 210 22 22 ILE HG2 H 0.962 0.004 1 211 22 22 ILE HD1 H 1.084 0.005 1 212 22 22 ILE C C 175.636 0.002 1 213 22 22 ILE CA C 60.231 0.004 1 214 22 22 ILE CB C 38.445 0.010 1 215 22 22 ILE CG1 C 27.479 0.044 1 216 22 22 ILE CG2 C 17.672 0.020 1 217 22 22 ILE CD1 C 15.607 0.014 1 218 22 22 ILE N N 109.751 0.030 1 219 23 23 THR H H 7.731 0.003 1 220 23 23 THR HA H 3.375 0.003 1 221 23 23 THR HB H 4.265 0.008 1 222 23 23 THR HG2 H 1.066 0.008 1 223 23 23 THR C C 175.159 0.007 1 224 23 23 THR CA C 68.267 0.021 1 225 23 23 THR CB C 69.564 0.049 1 226 23 23 THR CG2 C 20.050 0.013 1 227 23 23 THR N N 118.763 0.016 1 228 24 24 LYS H H 8.869 0.002 1 229 24 24 LYS HA H 3.663 0.003 1 230 24 24 LYS HB2 H 1.818 0.001 2 231 24 24 LYS HB3 H 1.727 0.010 2 232 24 24 LYS HG2 H 1.327 0.003 2 233 24 24 LYS HG3 H 1.555 0.002 2 234 24 24 LYS HD2 H 1.710 0.008 1 235 24 24 LYS HD3 H 1.709 0.007 1 236 24 24 LYS HE2 H 3.010 0.002 1 237 24 24 LYS HE3 H 3.010 0.002 1 238 24 24 LYS C C 178.421 0.007 1 239 24 24 LYS CA C 61.054 0.040 1 240 24 24 LYS CB C 31.781 0.005 1 241 24 24 LYS CG C 26.079 0.029 1 242 24 24 LYS CD C 29.358 0.025 1 243 24 24 LYS CE C 41.813 0.007 1 244 24 24 LYS N N 118.723 0.021 1 245 25 25 GLN H H 7.934 0.002 1 246 25 25 GLN HA H 4.043 0.004 1 247 25 25 GLN HB2 H 2.323 0.006 1 248 25 25 GLN HB3 H 2.323 0.006 1 249 25 25 GLN HG2 H 2.387 0.004 2 250 25 25 GLN HG3 H 2.601 0.003 2 251 25 25 GLN HE21 H 7.480 0.001 1 252 25 25 GLN HE22 H 6.819 0.002 1 253 25 25 GLN C C 179.248 0.006 1 254 25 25 GLN CA C 59.680 0.047 1 255 25 25 GLN CB C 28.245 0.007 1 256 25 25 GLN CG C 35.106 0.026 1 257 25 25 GLN N N 118.276 0.026 1 258 25 25 GLN NE2 N 111.158 0.025 1 259 26 26 ILE H H 8.067 0.005 1 260 26 26 ILE HA H 3.769 0.003 1 261 26 26 ILE HB H 1.737 0.004 1 262 26 26 ILE HG12 H 1.234 0.003 2 263 26 26 ILE HG13 H 0.599 0.006 2 264 26 26 ILE HG2 H 0.369 0.002 1 265 26 26 ILE HD1 H 0.472 0.002 1 266 26 26 ILE C C 177.797 0.006 1 267 26 26 ILE CA C 62.178 0.029 1 268 26 26 ILE CB C 35.591 0.059 1 269 26 26 ILE CG1 C 26.776 0.015 1 270 26 26 ILE CG2 C 15.943 0.014 1 271 26 26 ILE CD1 C 10.059 0.015 1 272 26 26 ILE N N 122.000 0.037 1 273 27 27 LEU H H 8.277 0.003 1 274 27 27 LEU HA H 3.918 0.003 1 275 27 27 LEU HB2 H 1.225 0.005 2 276 27 27 LEU HB3 H 1.912 0.007 2 277 27 27 LEU HD1 H 0.594 0.005 2 278 27 27 LEU HD2 H 0.667 0.003 2 279 27 27 LEU C C 178.173 0.033 1 280 27 27 LEU CA C 58.307 0.017 1 281 27 27 LEU CB C 41.087 0.019 1 282 27 27 LEU CD1 C 25.600 0.017 2 283 27 27 LEU CD2 C 22.778 0.009 2 284 27 27 LEU N N 119.685 0.027 1 285 28 28 ALA H H 7.856 0.002 1 286 28 28 ALA HA H 3.862 0.002 1 287 28 28 ALA HB H 1.430 0.002 1 288 28 28 ALA C C 179.693 0.007 1 289 28 28 ALA CA C 54.902 0.021 1 290 28 28 ALA CB C 18.116 0.019 1 291 28 28 ALA N N 118.927 0.039 1 292 29 29 TYR H H 8.009 0.002 1 293 29 29 TYR HA H 3.922 0.006 1 294 29 29 TYR HB2 H 2.976 0.008 2 295 29 29 TYR HB3 H 3.013 0.009 2 296 29 29 TYR HD1 H 6.414 0.008 3 297 29 29 TYR HD2 H 6.414 0.008 3 298 29 29 TYR HE1 H 6.464 0.002 3 299 29 29 TYR HE2 H 6.464 0.002 3 300 29 29 TYR C C 178.234 0.018 1 301 29 29 TYR CA C 61.136 0.015 1 302 29 29 TYR CB C 38.376 0.022 1 303 29 29 TYR CD1 C 132.981 0.092 3 304 29 29 TYR CD2 C 132.981 0.092 3 305 29 29 TYR CE1 C 116.781 0.050 3 306 29 29 TYR CE2 C 116.781 0.050 3 307 29 29 TYR N N 119.687 0.051 1 308 30 30 PHE H H 8.169 0.002 1 309 30 30 PHE HA H 3.929 0.004 1 310 30 30 PHE HB2 H 3.347 0.008 2 311 30 30 PHE HB3 H 2.687 0.005 2 312 30 30 PHE HD1 H 7.928 0.007 3 313 30 30 PHE HD2 H 7.928 0.007 3 314 30 30 PHE HE1 H 7.449 0.008 3 315 30 30 PHE HE2 H 7.449 0.008 3 316 30 30 PHE HZ H 7.209 0.011 1 317 30 30 PHE C C 180.031 0.013 1 318 30 30 PHE CA C 61.815 0.057 1 319 30 30 PHE CB C 37.951 0.031 1 320 30 30 PHE CD1 C 131.444 0.139 3 321 30 30 PHE CD2 C 131.444 0.139 3 322 30 30 PHE CE1 C 132.279 0.037 3 323 30 30 PHE CE2 C 132.279 0.037 3 324 30 30 PHE CZ C 128.560 0.030 1 325 30 30 PHE N N 115.353 0.020 1 326 31 31 ALA H H 8.438 0.001 1 327 31 31 ALA HA H 4.462 0.005 1 328 31 31 ALA HB H 1.438 0.004 1 329 31 31 ALA C C 178.235 0.012 1 330 31 31 ALA CA C 53.794 0.021 1 331 31 31 ALA CB C 17.482 0.043 1 332 31 31 ALA N N 125.929 0.017 1 333 32 32 GLN H H 6.875 0.002 1 334 32 32 GLN HA H 3.956 0.003 1 335 32 32 GLN HB2 H 1.472 0.010 2 336 32 32 GLN HB3 H 1.630 0.012 2 337 32 32 GLN HG2 H 1.809 0.011 1 338 32 32 GLN HG3 H 1.809 0.011 1 339 32 32 GLN HE21 H 6.757 0.001 1 340 32 32 GLN HE22 H 6.200 0.001 1 341 32 32 GLN C C 177.465 0.014 1 342 32 32 GLN CA C 56.959 0.011 1 343 32 32 GLN CB C 29.085 0.006 1 344 32 32 GLN CG C 33.537 0.019 1 345 32 32 GLN N N 113.541 0.027 1 346 32 32 GLN NE2 N 111.802 0.027 1 347 33 33 PHE H H 6.824 0.004 1 348 33 33 PHE HA H 4.650 0.005 1 349 33 33 PHE HB2 H 3.240 0.008 2 350 33 33 PHE HB3 H 2.734 0.008 2 351 33 33 PHE HD1 H 7.119 0.005 3 352 33 33 PHE HD2 H 7.119 0.005 3 353 33 33 PHE HE1 H 6.554 0.004 3 354 33 33 PHE HE2 H 6.554 0.004 3 355 33 33 PHE HZ H 6.261 0.004 1 356 33 33 PHE C C 175.848 0.015 1 357 33 33 PHE CA C 57.066 0.039 1 358 33 33 PHE CB C 37.930 0.017 1 359 33 33 PHE CD1 C 130.305 0.099 3 360 33 33 PHE CD2 C 130.305 0.099 3 361 33 33 PHE CE1 C 130.937 0.091 3 362 33 33 PHE CE2 C 130.937 0.091 3 363 33 33 PHE CZ C 129.721 0.018 1 364 33 33 PHE N N 114.638 0.026 1 365 34 34 GLY H H 7.446 0.002 1 366 34 34 GLY HA2 H 4.561 0.006 2 367 34 34 GLY HA3 H 3.812 0.003 2 368 34 34 GLY C C 170.428 0.008 1 369 34 34 GLY CA C 44.564 0.026 1 370 34 34 GLY N N 106.452 0.043 1 371 35 35 GLU H H 8.415 0.001 1 372 35 35 GLU HA H 4.166 0.010 1 373 35 35 GLU HB2 H 2.026 0.002 2 374 35 35 GLU HB3 H 1.889 0.008 2 375 35 35 GLU HG2 H 2.375 0.010 2 376 35 35 GLU HG3 H 2.030 0.010 2 377 35 35 GLU C C 175.939 0.010 1 378 35 35 GLU CA C 57.385 0.002 1 379 35 35 GLU CB C 30.115 0.010 1 380 35 35 GLU CG C 35.877 0.001 1 381 35 35 GLU N N 118.228 0.031 1 382 36 36 ILE HA H 4.564 0.006 1 383 36 36 ILE HB H 1.612 0.004 1 384 36 36 ILE HG12 H 0.059 0.004 2 385 36 36 ILE HG13 H 1.768 0.006 2 386 36 36 ILE HG2 H 1.083 0.004 1 387 36 36 ILE HD1 H 0.690 0.003 1 388 36 36 ILE C C 176.530 0.019 1 389 36 36 ILE CA C 59.847 0.052 1 390 36 36 ILE CB C 41.594 0.063 1 391 36 36 ILE CG1 C 29.197 0.011 1 392 36 36 ILE CG2 C 18.135 0.014 1 393 36 36 ILE CD1 C 14.262 0.006 1 394 37 37 LEU H H 9.138 0.002 1 395 37 37 LEU HA H 4.089 0.009 1 396 37 37 LEU HB2 H 1.474 0.009 1 397 37 37 LEU HB3 H 1.474 0.009 1 398 37 37 LEU HD1 H 0.806 0.006 2 399 37 37 LEU HD2 H 0.768 0.004 2 400 37 37 LEU C C 178.470 0.003 1 401 37 37 LEU CA C 57.114 0.003 1 402 37 37 LEU CB C 42.176 0.019 1 403 37 37 LEU CD1 C 25.177 0.018 2 404 37 37 LEU CD2 C 22.478 0.012 2 405 37 37 LEU N N 125.464 0.019 1 406 38 38 GLU H H 8.996 0.003 1 407 38 38 GLU HA H 4.179 0.004 1 408 38 38 GLU HB2 H 2.037 0.003 2 409 38 38 GLU HB3 H 1.879 0.003 2 410 38 38 GLU C C 175.620 0.005 1 411 38 38 GLU CA C 58.630 0.041 1 412 38 38 GLU CB C 29.551 0.010 1 413 38 38 GLU N N 120.405 0.035 1 414 39 39 ASP H H 8.398 0.005 1 415 39 39 ASP HA H 4.502 0.002 1 416 39 39 ASP HB2 H 2.835 0.006 2 417 39 39 ASP HB3 H 2.483 0.002 2 418 39 39 ASP C C 176.811 0.005 1 419 39 39 ASP CA C 53.870 0.015 1 420 39 39 ASP CB C 40.381 0.022 1 421 39 39 ASP N N 117.746 0.051 1 422 40 40 LEU H H 8.719 0.002 1 423 40 40 LEU HA H 4.310 0.008 1 424 40 40 LEU HB2 H 1.448 0.007 1 425 40 40 LEU HB3 H 1.448 0.007 1 426 40 40 LEU HG H 1.743 0.002 1 427 40 40 LEU HD1 H 0.827 0.004 2 428 40 40 LEU HD2 H 0.669 0.002 2 429 40 40 LEU C C 177.950 0.004 1 430 40 40 LEU CA C 55.104 0.014 1 431 40 40 LEU CB C 41.706 0.003 1 432 40 40 LEU CG C 26.977 0.029 1 433 40 40 LEU CD1 C 25.848 0.007 2 434 40 40 LEU CD2 C 23.716 0.005 2 435 40 40 LEU N N 127.180 0.027 1 436 41 41 GLU H H 8.563 0.003 1 437 41 41 GLU HA H 3.930 0.006 1 438 41 41 GLU HB2 H 2.085 0.013 2 439 41 41 GLU HB3 H 2.065 0.007 2 440 41 41 GLU HG2 H 2.289 0.001 1 441 41 41 GLU HG3 H 2.289 0.001 1 442 41 41 GLU C C 178.353 0.016 1 443 41 41 GLU CA C 59.238 0.055 1 444 41 41 GLU CB C 29.391 0.004 1 445 41 41 GLU CG C 36.089 0.010 1 446 41 41 GLU N N 120.599 0.027 1 447 42 42 SER H H 8.301 0.003 1 448 42 42 SER HA H 4.209 0.002 1 449 42 42 SER HB2 H 3.804 0.002 1 450 42 42 SER HB3 H 3.804 0.002 1 451 42 42 SER C C 175.221 0.007 1 452 42 42 SER CA C 60.331 0.006 1 453 42 42 SER CB C 62.849 0.018 1 454 42 42 SER N N 114.356 0.021 1 455 43 43 GLU H H 7.926 0.002 1 456 43 43 GLU HA H 4.286 0.003 1 457 43 43 GLU HB2 H 1.865 0.011 2 458 43 43 GLU HB3 H 1.927 0.002 2 459 43 43 GLU HG2 H 2.134 0.003 1 460 43 43 GLU HG3 H 2.134 0.003 1 461 43 43 GLU C C 176.893 0.012 1 462 43 43 GLU CA C 57.593 0.015 1 463 43 43 GLU CB C 30.441 0.007 1 464 43 43 GLU CG C 36.370 0.016 1 465 43 43 GLU N N 119.711 0.042 1 466 44 44 LEU H H 8.145 0.002 1 467 44 44 LEU HA H 4.354 0.006 1 468 44 44 LEU HB2 H 1.507 0.003 2 469 44 44 LEU HB3 H 1.606 0.002 2 470 44 44 LEU HD1 H 0.795 0.008 2 471 44 44 LEU HD2 H 0.714 0.003 2 472 44 44 LEU C C 177.944 0.009 1 473 44 44 LEU CA C 54.941 0.015 1 474 44 44 LEU CB C 42.375 0.032 1 475 44 44 LEU CD1 C 23.049 0.022 2 476 44 44 LEU CD2 C 25.439 0.009 2 477 44 44 LEU N N 117.788 0.026 1 478 45 45 GLY H H 8.100 0.003 1 479 45 45 GLY HA2 H 3.970 0.010 1 480 45 45 GLY HA3 H 3.970 0.010 1 481 45 45 GLY C C 173.791 0.005 1 482 45 45 GLY CA C 45.637 0.002 1 483 45 45 GLY N N 108.349 0.042 1 484 46 46 ASP H H 8.255 0.002 1 485 46 46 ASP HA H 4.689 0.005 1 486 46 46 ASP HB2 H 2.713 0.002 1 487 46 46 ASP HB3 H 2.713 0.002 1 488 46 46 ASP C C 176.628 0.005 1 489 46 46 ASP CA C 54.021 0.026 1 490 46 46 ASP CB C 41.096 0.044 1 491 46 46 ASP N N 119.869 0.013 1 492 47 47 THR H H 8.156 0.002 1 493 47 47 THR HA H 4.258 0.008 1 494 47 47 THR HB H 4.179 0.010 1 495 47 47 THR HG2 H 1.196 0.009 1 496 47 47 THR C C 175.277 0.005 1 497 47 47 THR CA C 62.715 0.028 1 498 47 47 THR CB C 69.504 0.019 1 499 47 47 THR CG2 C 21.645 0.018 1 500 47 47 THR N N 113.962 0.021 1 501 48 48 GLU H H 8.450 0.002 1 502 48 48 GLU HA H 4.235 0.004 1 503 48 48 GLU HB2 H 2.026 0.005 2 504 48 48 GLU HB3 H 2.060 0.021 2 505 48 48 GLU HG2 H 2.282 0.011 1 506 48 48 GLU HG3 H 2.282 0.011 1 507 48 48 GLU C C 177.221 0.005 1 508 48 48 GLU CA C 57.505 0.035 1 509 48 48 GLU CB C 29.718 0.051 1 510 48 48 GLU CG C 36.276 0.010 1 511 48 48 GLU N N 121.748 0.016 1 512 49 49 THR H H 8.019 0.002 1 513 49 49 THR HA H 4.160 0.003 1 514 49 49 THR HB H 4.151 0.003 1 515 49 49 THR HG2 H 1.158 0.005 1 516 49 49 THR C C 174.979 0.011 1 517 49 49 THR CA C 62.989 0.039 1 518 49 49 THR CB C 69.198 0.033 1 519 49 49 THR CG2 C 21.855 0.032 1 520 49 49 THR N N 113.781 0.024 1 521 50 50 MET H H 8.086 0.001 1 522 50 50 MET HA H 4.295 0.008 1 523 50 50 MET HB2 H 1.956 0.002 2 524 50 50 MET HB3 H 2.021 0.007 2 525 50 50 MET HG2 H 2.512 0.001 2 526 50 50 MET HG3 H 2.345 0.001 2 527 50 50 MET HE H 1.995 0.005 1 528 50 50 MET C C 175.846 0.004 1 529 50 50 MET CA C 55.981 0.044 1 530 50 50 MET CB C 32.549 0.043 1 531 50 50 MET CG C 32.076 0.007 1 532 50 50 MET CE C 16.890 0.010 1 533 50 50 MET N N 121.133 0.018 1 534 51 51 ARG H H 8.078 0.001 1 535 51 51 ARG HA H 4.338 0.004 1 536 51 51 ARG HB2 H 1.823 0.004 2 537 51 51 ARG HB3 H 1.746 0.005 2 538 51 51 ARG HG2 H 1.525 0.005 2 539 51 51 ARG HG3 H 1.593 0.006 2 540 51 51 ARG HD2 H 3.083 0.008 2 541 51 51 ARG HD3 H 3.053 0.008 2 542 51 51 ARG HE H 7.191 0.001 1 543 51 51 ARG C C 176.213 0.015 1 544 51 51 ARG CA C 55.879 0.024 1 545 51 51 ARG CB C 30.606 0.029 1 546 51 51 ARG CG C 27.075 0.109 1 547 51 51 ARG CD C 43.136 0.024 1 548 51 51 ARG N N 120.641 0.021 1 549 51 51 ARG NE N 84.790 0.025 1 550 52 52 THR H H 8.010 0.003 1 551 52 52 THR HA H 4.564 0.004 1 552 52 52 THR HB H 4.164 0.003 1 553 52 52 THR HG2 H 1.211 0.007 1 554 52 52 THR C C 172.814 0.010 1 555 52 52 THR CA C 59.828 0.050 1 556 52 52 THR CB C 69.498 0.030 1 557 52 52 THR CG2 C 21.501 0.020 1 558 52 52 THR N N 116.663 0.042 1 559 53 53 PRO HA H 4.340 0.003 1 560 53 53 PRO HB2 H 1.822 0.002 2 561 53 53 PRO HB3 H 2.263 0.002 2 562 53 53 PRO HG2 H 2.040 0.012 2 563 53 53 PRO HG3 H 1.972 0.009 2 564 53 53 PRO HD2 H 3.665 0.003 2 565 53 53 PRO HD3 H 3.850 0.003 2 566 53 53 PRO C C 177.518 0.001 1 567 53 53 PRO CA C 63.990 0.013 1 568 53 53 PRO CB C 31.917 0.031 1 569 53 53 PRO CG C 27.553 0.044 1 570 53 53 PRO CD C 50.938 0.017 1 571 54 54 GLY H H 8.454 0.001 1 572 54 54 GLY HA2 H 3.901 0.002 2 573 54 54 GLY HA3 H 3.761 0.005 2 574 54 54 GLY C C 174.121 0.009 1 575 54 54 GLY CA C 45.369 0.022 1 576 54 54 GLY N N 108.804 0.021 1 577 55 55 TYR H H 7.791 0.001 1 578 55 55 TYR HA H 4.360 0.001 1 579 55 55 TYR HB2 H 2.840 0.006 2 580 55 55 TYR HB3 H 2.895 0.004 2 581 55 55 TYR HD1 H 6.857 0.003 3 582 55 55 TYR HD2 H 6.857 0.003 3 583 55 55 TYR HE1 H 6.720 0.003 3 584 55 55 TYR HE2 H 6.720 0.003 3 585 55 55 TYR C C 175.550 0.018 1 586 55 55 TYR CA C 58.508 0.020 1 587 55 55 TYR CB C 38.907 0.013 1 588 55 55 TYR CD1 C 133.137 0.040 3 589 55 55 TYR CD2 C 133.137 0.040 3 590 55 55 TYR CE1 C 118.098 0.010 3 591 55 55 TYR CE2 C 118.098 0.010 3 592 55 55 TYR N N 119.872 0.013 1 593 56 56 PHE H H 7.973 0.003 1 594 56 56 PHE HA H 4.429 0.003 1 595 56 56 PHE HB2 H 2.966 0.004 2 596 56 56 PHE HB3 H 2.880 0.005 2 597 56 56 PHE HD1 H 7.121 0.007 3 598 56 56 PHE HD2 H 7.121 0.007 3 599 56 56 PHE HE1 H 7.283 0.003 3 600 56 56 PHE HE2 H 7.283 0.003 3 601 56 56 PHE HZ H 7.244 0.010 1 602 56 56 PHE C C 175.354 0.010 1 603 56 56 PHE CA C 58.138 0.029 1 604 56 56 PHE CB C 39.513 0.014 1 605 56 56 PHE CD1 C 131.796 0.061 3 606 56 56 PHE CD2 C 131.796 0.061 3 607 56 56 PHE CE1 C 131.347 0.010 3 608 56 56 PHE CE2 C 131.347 0.010 3 609 56 56 PHE CZ C 129.726 0.022 1 610 56 56 PHE N N 121.248 0.027 1 611 57 57 PHE H H 7.987 0.002 1 612 57 57 PHE HA H 4.473 0.004 1 613 57 57 PHE HB2 H 3.041 0.007 2 614 57 57 PHE HB3 H 2.979 0.005 2 615 57 57 PHE HD1 H 7.205 0.007 3 616 57 57 PHE HD2 H 7.205 0.007 3 617 57 57 PHE HE1 H 7.295 0.004 3 618 57 57 PHE HE2 H 7.295 0.004 3 619 57 57 PHE HZ H 7.295 0.004 1 620 57 57 PHE C C 175.182 0.027 1 621 57 57 PHE CA C 57.826 0.034 1 622 57 57 PHE CB C 39.529 0.011 1 623 57 57 PHE CD1 C 131.797 0.049 3 624 57 57 PHE CD2 C 131.797 0.049 3 625 57 57 PHE CE1 C 131.517 0.071 3 626 57 57 PHE CE2 C 131.517 0.071 3 627 57 57 PHE CZ C 130.703 0.010 1 628 57 57 PHE N N 121.226 0.030 1 629 58 58 GLN H H 8.038 0.004 1 630 58 58 GLN HA H 4.232 0.005 1 631 58 58 GLN HB2 H 1.874 0.005 2 632 58 58 GLN HB3 H 2.043 0.004 2 633 58 58 GLN HG2 H 2.207 0.003 2 634 58 58 GLN HG3 H 2.295 0.005 2 635 58 58 GLN HE21 H 7.527 0.001 1 636 58 58 GLN HE22 H 6.920 0.002 1 637 58 58 GLN C C 175.287 0.036 1 638 58 58 GLN CA C 55.406 0.014 1 639 58 58 GLN CB C 29.477 0.073 1 640 58 58 GLN CG C 33.610 0.039 1 641 58 58 GLN N N 121.160 0.027 1 642 58 58 GLN NE2 N 112.418 0.016 1 643 59 59 GLN H H 8.178 0.002 1 644 59 59 GLN HA H 4.286 0.002 1 645 59 59 GLN HB2 H 1.938 0.002 2 646 59 59 GLN HB3 H 2.071 0.007 2 647 59 59 GLN HG2 H 2.312 0.006 1 648 59 59 GLN HG3 H 2.312 0.006 1 649 59 59 GLN HE21 H 7.490 0.002 1 650 59 59 GLN HE22 H 7.019 0.002 1 651 59 59 GLN C C 175.318 0.003 1 652 59 59 GLN CA C 55.297 0.019 1 653 59 59 GLN CB C 29.419 0.004 1 654 59 59 GLN CG C 33.940 0.018 1 655 59 59 GLN N N 120.923 0.021 1 656 59 59 GLN NE2 N 112.849 0.004 1 657 60 60 ALA H H 8.394 0.002 1 658 60 60 ALA HA H 4.536 0.002 1 659 60 60 ALA HB H 1.361 0.002 1 660 60 60 ALA C C 175.924 0.010 1 661 60 60 ALA CA C 50.682 0.003 1 662 60 60 ALA CB C 18.173 0.003 1 663 60 60 ALA N N 126.737 0.029 1 664 61 61 PRO HA H 4.404 0.002 1 665 61 61 PRO HB2 H 1.913 0.004 2 666 61 61 PRO HB3 H 2.263 0.002 2 667 61 61 PRO HG2 H 2.006 0.003 1 668 61 61 PRO HG3 H 2.006 0.003 1 669 61 61 PRO HD2 H 3.660 0.002 2 670 61 61 PRO HD3 H 3.755 0.003 2 671 61 61 PRO C C 176.902 0.002 1 672 61 61 PRO CA C 63.549 0.011 1 673 61 61 PRO CB C 31.981 0.014 1 674 61 61 PRO CG C 27.302 0.022 1 675 61 61 PRO CD C 50.527 0.056 1 676 62 62 ASN H H 8.474 0.002 1 677 62 62 ASN HA H 4.600 0.001 1 678 62 62 ASN HB2 H 2.837 0.002 1 679 62 62 ASN HB3 H 2.837 0.002 1 680 62 62 ASN HD21 H 7.641 0.001 1 681 62 62 ASN HD22 H 6.927 0.001 1 682 62 62 ASN C C 174.942 0.014 1 683 62 62 ASN CA C 53.299 0.013 1 684 62 62 ASN CB C 38.021 0.011 1 685 62 62 ASN N N 116.490 0.019 1 686 62 62 ASN ND2 N 113.041 0.009 1 687 63 63 ARG H H 7.906 0.002 1 688 63 63 ARG HA H 4.361 0.007 1 689 63 63 ARG HB2 H 1.839 0.003 2 690 63 63 ARG HB3 H 1.762 0.002 2 691 63 63 ARG HG2 H 1.587 0.005 1 692 63 63 ARG HG3 H 1.587 0.005 1 693 63 63 ARG HD2 H 3.175 0.005 1 694 63 63 ARG HD3 H 3.175 0.005 1 695 63 63 ARG HE H 7.296 0.001 1 696 63 63 ARG C C 175.853 0.001 1 697 63 63 ARG CA C 55.555 0.031 1 698 63 63 ARG CB C 31.085 0.058 1 699 63 63 ARG CG C 26.888 0.112 1 700 63 63 ARG CD C 43.294 0.019 1 701 63 63 ARG N N 120.117 0.023 1 702 63 63 ARG NE N 84.787 0.014 1 703 64 64 ARG H H 8.453 0.001 1 704 64 64 ARG HA H 4.300 0.002 1 705 64 64 ARG HB2 H 1.812 0.004 2 706 64 64 ARG HB3 H 1.761 0.005 2 707 64 64 ARG HG2 H 1.588 0.010 2 708 64 64 ARG HG3 H 1.666 0.001 2 709 64 64 ARG HD2 H 3.186 0.002 1 710 64 64 ARG HD3 H 3.186 0.002 1 711 64 64 ARG HE H 7.229 0.011 1 712 64 64 ARG C C 175.995 0.021 1 713 64 64 ARG CA C 56.003 0.026 1 714 64 64 ARG CB C 30.480 0.047 1 715 64 64 ARG CG C 27.197 0.024 1 716 64 64 ARG CD C 43.254 0.010 1 717 64 64 ARG N N 123.061 0.033 1 718 64 64 ARG NE N 84.856 0.228 1 719 65 65 ARG H H 8.479 0.003 1 720 65 65 ARG HA H 4.576 0.003 1 721 65 65 ARG HB2 H 1.834 0.010 2 722 65 65 ARG HB3 H 1.717 0.006 2 723 65 65 ARG HG2 H 1.575 0.008 2 724 65 65 ARG HG3 H 1.691 0.010 2 725 65 65 ARG HD2 H 3.157 0.005 1 726 65 65 ARG HD3 H 3.157 0.005 1 727 65 65 ARG C C 176.085 0.015 1 728 65 65 ARG CA C 55.448 0.014 1 729 65 65 ARG CB C 31.155 0.008 1 730 65 65 ARG CG C 27.475 0.059 1 731 65 65 ARG CD C 43.319 0.001 1 732 65 65 ARG N N 123.698 0.025 1 733 66 66 ILE H H 8.148 0.004 1 734 66 66 ILE HA H 4.435 0.002 1 735 66 66 ILE HB H 1.886 0.004 1 736 66 66 ILE HG12 H 1.356 0.005 2 737 66 66 ILE HG13 H 0.891 0.006 2 738 66 66 ILE HG2 H 0.898 0.004 1 739 66 66 ILE HD1 H 0.792 0.003 1 740 66 66 ILE C C 175.488 0.020 1 741 66 66 ILE CA C 60.214 0.045 1 742 66 66 ILE CB C 40.154 0.028 1 743 66 66 ILE CG1 C 26.403 0.021 1 744 66 66 ILE CG2 C 17.436 0.028 1 745 66 66 ILE CD1 C 13.338 0.017 1 746 66 66 ILE N N 120.928 0.029 1 747 67 67 SER H H 8.511 0.002 1 748 67 67 SER HA H 4.431 0.005 1 749 67 67 SER HB2 H 3.855 0.002 2 750 67 67 SER HB3 H 3.819 0.014 2 751 67 67 SER C C 174.034 0.015 1 752 67 67 SER CA C 58.599 0.023 1 753 67 67 SER CB C 63.499 0.013 1 754 67 67 SER N N 119.534 0.034 1 755 68 68 ARG H H 8.930 0.002 1 756 68 68 ARG HA H 4.575 0.004 1 757 68 68 ARG HB2 H 2.045 0.004 2 758 68 68 ARG HB3 H 1.456 0.013 2 759 68 68 ARG HG2 H 1.495 0.007 2 760 68 68 ARG HG3 H 1.155 0.011 2 761 68 68 ARG HD2 H 3.193 0.005 1 762 68 68 ARG HD3 H 3.193 0.005 1 763 68 68 ARG C C 175.967 0.043 1 764 68 68 ARG CA C 55.454 0.016 1 765 68 68 ARG CB C 32.473 0.031 1 766 68 68 ARG CG C 28.983 0.004 1 767 68 68 ARG CD C 43.243 0.003 1 768 68 68 ARG N N 124.936 0.016 1 769 69 69 GLU H H 9.488 0.003 1 770 69 69 GLU HA H 4.505 0.003 1 771 69 69 GLU HB2 H 2.039 0.006 2 772 69 69 GLU HB3 H 2.219 0.004 2 773 69 69 GLU HG2 H 2.364 0.005 2 774 69 69 GLU HG3 H 2.405 0.007 2 775 69 69 GLU C C 174.852 0.013 1 776 69 69 GLU CA C 56.194 0.014 1 777 69 69 GLU CB C 29.801 0.017 1 778 69 69 GLU CG C 35.963 0.017 1 779 69 69 GLU N N 136.462 0.022 1 780 70 70 HIS H H 8.673 0.002 1 781 70 70 HIS HA H 3.736 0.002 1 782 70 70 HIS HB2 H 3.389 0.008 2 783 70 70 HIS HB3 H 3.206 0.009 2 784 70 70 HIS HD2 H 7.188 0.010 1 785 70 70 HIS C C 171.455 0.019 1 786 70 70 HIS CA C 54.574 0.020 1 787 70 70 HIS CB C 31.116 0.029 1 788 70 70 HIS CD2 C 120.957 0.066 1 789 70 70 HIS N N 120.728 0.044 1 790 71 71 GLY H H 6.309 0.004 1 791 71 71 GLY HA2 H 4.242 0.006 2 792 71 71 GLY HA3 H 3.133 0.017 2 793 71 71 GLY C C 174.611 0.011 1 794 71 71 GLY CA C 43.064 0.124 1 795 71 71 GLY N N 108.698 0.032 1 796 72 72 ARG H H 9.152 0.003 1 797 72 72 ARG HA H 4.195 0.003 1 798 72 72 ARG HB2 H 1.950 0.007 2 799 72 72 ARG HB3 H 1.865 0.003 2 800 72 72 ARG HG2 H 1.685 0.005 2 801 72 72 ARG HG3 H 1.853 0.003 2 802 72 72 ARG HD2 H 3.266 0.001 1 803 72 72 ARG HD3 H 3.266 0.001 1 804 72 72 ARG HE H 7.412 0.002 1 805 72 72 ARG C C 178.495 0.003 1 806 72 72 ARG CA C 60.196 0.013 1 807 72 72 ARG CB C 30.822 0.036 1 808 72 72 ARG CG C 28.653 0.057 1 809 72 72 ARG CD C 43.225 0.022 1 810 72 72 ARG N N 123.350 0.031 1 811 72 72 ARG NE N 84.923 0.050 1 812 73 73 THR H H 7.400 0.004 1 813 73 73 THR HA H 4.196 0.005 1 814 73 73 THR HB H 4.692 0.002 1 815 73 73 THR HG2 H 1.142 0.002 1 816 73 73 THR C C 171.300 0.008 1 817 73 73 THR CA C 59.336 0.017 1 818 73 73 THR CB C 69.837 0.017 1 819 73 73 THR CG2 C 21.300 0.014 1 820 73 73 THR N N 103.467 0.053 1 821 74 74 TRP H H 6.553 0.003 1 822 74 74 TRP HA H 5.707 0.005 1 823 74 74 TRP HB2 H 3.309 0.016 2 824 74 74 TRP HB3 H 3.326 0.014 2 825 74 74 TRP HD1 H 7.087 0.007 1 826 74 74 TRP HE1 H 9.937 0.001 1 827 74 74 TRP HE3 H 7.220 0.006 1 828 74 74 TRP HZ2 H 7.276 0.004 1 829 74 74 TRP HZ3 H 6.773 0.008 1 830 74 74 TRP HH2 H 7.050 0.004 1 831 74 74 TRP C C 176.667 0.004 1 832 74 74 TRP CA C 54.882 0.027 1 833 74 74 TRP CB C 32.860 0.005 1 834 74 74 TRP CD1 C 126.763 0.027 1 835 74 74 TRP CE3 C 119.605 0.052 1 836 74 74 TRP CZ2 C 114.868 0.048 1 837 74 74 TRP CZ3 C 121.715 0.041 1 838 74 74 TRP CH2 C 124.408 0.032 1 839 74 74 TRP N N 112.582 0.030 1 840 74 74 TRP NE1 N 129.354 0.020 1 841 75 75 THR H H 9.900 0.003 1 842 75 75 THR HA H 4.594 0.005 1 843 75 75 THR HB H 3.827 0.002 1 844 75 75 THR HG2 H 1.114 0.004 1 845 75 75 THR C C 170.237 0.029 1 846 75 75 THR CA C 61.354 0.041 1 847 75 75 THR CB C 69.887 0.013 1 848 75 75 THR CG2 C 19.805 0.021 1 849 75 75 THR N N 114.629 0.025 1 850 76 76 LYS H H 9.090 0.003 1 851 76 76 LYS HA H 5.722 0.006 1 852 76 76 LYS HB2 H 1.759 0.013 2 853 76 76 LYS HB3 H 2.393 0.016 2 854 76 76 LYS HG2 H 1.218 0.004 1 855 76 76 LYS HG3 H 1.218 0.004 1 856 76 76 LYS HD2 H 1.526 0.003 2 857 76 76 LYS HD3 H 1.225 0.005 2 858 76 76 LYS HE2 H 2.469 0.002 2 859 76 76 LYS HE3 H 1.591 0.004 2 860 76 76 LYS C C 177.934 0.009 1 861 76 76 LYS CA C 56.040 0.015 1 862 76 76 LYS CB C 35.170 0.038 1 863 76 76 LYS CD C 29.746 0.007 1 864 76 76 LYS CE C 41.321 0.032 1 865 76 76 LYS N N 130.596 0.033 1 866 77 77 LEU H H 8.891 0.003 1 867 77 77 LEU HA H 4.287 0.002 1 868 77 77 LEU HB2 H 1.494 0.011 2 869 77 77 LEU HB3 H 0.896 0.007 2 870 77 77 LEU HD1 H 0.627 0.004 2 871 77 77 LEU HD2 H 0.854 0.004 2 872 77 77 LEU C C 174.557 0.010 1 873 77 77 LEU CA C 55.298 0.023 1 874 77 77 LEU CB C 46.100 0.055 1 875 77 77 LEU CD1 C 26.060 0.011 2 876 77 77 LEU CD2 C 23.005 0.029 2 877 77 77 LEU N N 128.006 0.034 1 878 78 78 THR H H 11.169 0.002 1 879 78 78 THR HA H 4.435 0.004 1 880 78 78 THR HB H 4.135 0.007 1 881 78 78 THR HG2 H 1.092 0.002 1 882 78 78 THR C C 174.067 0.001 1 883 78 78 THR CA C 62.500 0.023 1 884 78 78 THR CB C 67.902 0.034 1 885 78 78 THR CG2 C 21.813 0.010 1 886 78 78 THR N N 123.666 0.026 1 887 79 79 TYR H H 8.384 0.003 1 888 79 79 TYR HA H 4.952 0.005 1 889 79 79 TYR HB2 H 2.879 0.008 2 890 79 79 TYR HB3 H 3.452 0.003 2 891 79 79 TYR HD1 H 7.095 0.008 3 892 79 79 TYR HD2 H 7.095 0.008 3 893 79 79 TYR HE1 H 6.651 0.004 3 894 79 79 TYR HE2 H 6.651 0.004 3 895 79 79 TYR C C 176.523 0.009 1 896 79 79 TYR CA C 59.379 0.021 1 897 79 79 TYR CB C 39.819 0.023 1 898 79 79 TYR CD1 C 132.939 0.058 3 899 79 79 TYR CD2 C 132.939 0.058 3 900 79 79 TYR CE1 C 117.680 0.026 3 901 79 79 TYR CE2 C 117.680 0.026 3 902 79 79 TYR N N 125.290 0.024 1 903 80 80 ALA H H 8.350 0.002 1 904 80 80 ALA HA H 4.060 0.002 1 905 80 80 ALA HB H 1.393 0.002 1 906 80 80 ALA C C 177.255 0.007 1 907 80 80 ALA CA C 53.930 0.010 1 908 80 80 ALA CB C 19.186 0.018 1 909 80 80 ALA N N 121.971 0.034 1 910 81 81 ASN H H 8.618 0.002 1 911 81 81 ASN HA H 5.097 0.004 1 912 81 81 ASN HB2 H 2.912 0.011 2 913 81 81 ASN HB3 H 2.938 0.006 2 914 81 81 ASN HD21 H 7.752 0.001 1 915 81 81 ASN HD22 H 7.159 0.001 1 916 81 81 ASN C C 175.438 0.013 1 917 81 81 ASN CA C 51.488 0.015 1 918 81 81 ASN CB C 41.430 0.043 1 919 81 81 ASN N N 112.786 0.036 1 920 81 81 ASN ND2 N 114.994 0.022 1 921 82 82 HIS H H 9.357 0.002 1 922 82 82 HIS HA H 4.287 0.005 1 923 82 82 HIS HB2 H 3.406 0.007 2 924 82 82 HIS HB3 H 3.329 0.003 2 925 82 82 HIS HD2 H 7.393 0.016 1 926 82 82 HIS C C 176.494 0.005 1 927 82 82 HIS CA C 59.091 0.039 1 928 82 82 HIS CB C 28.563 0.044 1 929 82 82 HIS CD2 C 120.674 0.019 1 930 82 82 HIS N N 123.560 0.030 1 931 83 83 SER H H 8.899 0.002 1 932 83 83 SER HA H 4.095 0.002 1 933 83 83 SER HB2 H 3.973 0.003 1 934 83 83 SER HB3 H 3.973 0.003 1 935 83 83 SER C C 177.619 0.010 1 936 83 83 SER CA C 61.637 0.007 1 937 83 83 SER CB C 61.644 0.035 1 938 83 83 SER N N 114.623 0.013 1 939 84 84 SER H H 7.614 0.002 1 940 84 84 SER HA H 3.935 0.001 1 941 84 84 SER HB2 H 3.815 0.016 2 942 84 84 SER HB3 H 3.319 0.005 2 943 84 84 SER C C 173.466 0.001 1 944 84 84 SER CA C 62.250 0.003 1 945 84 84 SER CB C 62.700 0.010 1 946 84 84 SER N N 120.863 0.027 1 947 85 85 TYR H H 6.578 0.002 1 948 85 85 TYR HA H 3.769 0.004 1 949 85 85 TYR HB2 H 3.113 0.007 2 950 85 85 TYR HB3 H 3.173 0.010 2 951 85 85 TYR HD1 H 6.631 0.006 3 952 85 85 TYR HD2 H 6.631 0.006 3 953 85 85 TYR HE1 H 6.759 0.006 3 954 85 85 TYR HE2 H 6.759 0.006 3 955 85 85 TYR C C 175.010 0.022 1 956 85 85 TYR CA C 60.673 0.035 1 957 85 85 TYR CB C 37.625 0.034 1 958 85 85 TYR CD1 C 133.489 0.027 3 959 85 85 TYR CD2 C 133.489 0.027 3 960 85 85 TYR CE1 C 118.883 0.108 3 961 85 85 TYR CE2 C 118.883 0.108 3 962 85 85 TYR N N 122.263 0.031 1 963 86 86 LEU H H 7.745 0.004 1 964 86 86 LEU HA H 3.537 0.005 1 965 86 86 LEU HB2 H 1.240 0.004 2 966 86 86 LEU HB3 H 1.774 0.006 2 967 86 86 LEU HG H 1.506 0.007 1 968 86 86 LEU HD1 H 0.870 0.003 2 969 86 86 LEU HD2 H 0.938 0.003 2 970 86 86 LEU C C 179.942 0.005 1 971 86 86 LEU CA C 57.269 0.030 1 972 86 86 LEU CB C 41.694 0.024 1 973 86 86 LEU CD1 C 22.252 0.024 2 974 86 86 LEU CD2 C 25.961 0.019 2 975 86 86 LEU N N 117.366 0.037 1 976 87 87 ARG H H 7.355 0.002 1 977 87 87 ARG HA H 3.848 0.003 1 978 87 87 ARG HB2 H 1.679 0.002 2 979 87 87 ARG HB3 H 1.811 0.004 2 980 87 87 ARG HD2 H 2.971 0.010 1 981 87 87 ARG HD3 H 2.971 0.010 1 982 87 87 ARG C C 178.784 0.016 1 983 87 87 ARG CA C 57.441 0.020 1 984 87 87 ARG CB C 28.941 0.017 1 985 87 87 ARG N N 118.578 0.028 1 986 88 88 ALA H H 7.867 0.001 1 987 88 88 ALA HA H 3.543 0.007 1 988 88 88 ALA HB H 1.640 0.007 1 989 88 88 ALA C C 179.517 0.004 1 990 88 88 ALA CA C 55.414 0.025 1 991 88 88 ALA CB C 18.142 0.006 1 992 88 88 ALA N N 123.868 0.041 1 993 89 89 LEU H H 7.334 0.004 1 994 89 89 LEU HA H 3.924 0.006 1 995 89 89 LEU HB2 H 1.282 0.006 2 996 89 89 LEU HB3 H 1.622 0.007 2 997 89 89 LEU HD1 H 0.573 0.003 2 998 89 89 LEU HD2 H 0.410 0.002 2 999 89 89 LEU C C 180.088 0.016 1 1000 89 89 LEU CA C 57.417 0.026 1 1001 89 89 LEU CB C 41.886 0.052 1 1002 89 89 LEU CD1 C 22.726 0.009 2 1003 89 89 LEU CD2 C 25.943 0.021 2 1004 89 89 LEU N N 114.573 0.023 1 1005 90 90 ARG H H 7.237 0.003 1 1006 90 90 ARG HA H 4.132 0.005 1 1007 90 90 ARG HB2 H 1.948 0.004 1 1008 90 90 ARG HB3 H 1.948 0.004 1 1009 90 90 ARG HG2 H 1.699 0.002 2 1010 90 90 ARG HG3 H 1.881 0.004 2 1011 90 90 ARG HD2 H 3.140 0.005 1 1012 90 90 ARG HD3 H 3.140 0.005 1 1013 90 90 ARG HE H 7.236 0.009 1 1014 90 90 ARG C C 177.429 0.013 1 1015 90 90 ARG CA C 57.799 0.022 1 1016 90 90 ARG CB C 29.834 0.047 1 1017 90 90 ARG CG C 27.549 0.012 1 1018 90 90 ARG CD C 43.628 0.060 1 1019 90 90 ARG N N 116.735 0.039 1 1020 90 90 ARG NE N 84.433 0.066 1 1021 91 91 GLU H H 8.005 0.002 1 1022 91 91 GLU HA H 4.147 0.003 1 1023 91 91 GLU HB2 H 2.338 0.018 2 1024 91 91 GLU HB3 H 1.972 0.004 2 1025 91 91 GLU HG2 H 2.668 0.010 1 1026 91 91 GLU HG3 H 2.668 0.010 1 1027 91 91 GLU C C 176.303 0.024 1 1028 91 91 GLU CA C 55.336 0.018 1 1029 91 91 GLU CB C 29.705 0.002 1 1030 91 91 GLU N N 115.787 0.041 1 1031 92 92 HIS H H 7.557 0.002 1 1032 92 92 HIS HA H 4.271 0.006 1 1033 92 92 HIS HB2 H 3.980 0.012 2 1034 92 92 HIS HB3 H 3.092 0.005 2 1035 92 92 HIS HD2 H 6.967 0.003 1 1036 92 92 HIS C C 176.823 0.010 1 1037 92 92 HIS CA C 59.453 0.099 1 1038 92 92 HIS CB C 30.812 0.037 1 1039 92 92 HIS CD2 C 117.030 0.011 1 1040 92 92 HIS N N 118.997 0.032 1 1041 93 93 GLY H H 8.767 0.010 1 1042 93 93 GLY HA2 H 4.118 0.002 2 1043 93 93 GLY HA3 H 3.315 0.006 2 1044 93 93 GLY C C 174.512 0.024 1 1045 93 93 GLY CA C 44.976 0.015 1 1046 93 93 GLY N N 116.944 0.010 1 1047 94 94 THR H H 8.155 0.002 1 1048 94 94 THR HA H 4.059 0.008 1 1049 94 94 THR HB H 4.329 0.008 1 1050 94 94 THR HG2 H 1.229 0.005 1 1051 94 94 THR C C 172.656 0.002 1 1052 94 94 THR CA C 63.330 0.039 1 1053 94 94 THR CB C 69.936 0.023 1 1054 94 94 THR CG2 C 21.554 0.025 1 1055 94 94 THR N N 117.838 0.022 1 1056 95 95 ILE H H 8.314 0.004 1 1057 95 95 ILE HA H 4.388 0.003 1 1058 95 95 ILE HB H 1.860 0.001 1 1059 95 95 ILE HG12 H 1.505 0.004 2 1060 95 95 ILE HG13 H 1.197 0.006 2 1061 95 95 ILE HG2 H 0.610 0.004 1 1062 95 95 ILE HD1 H 0.736 0.001 1 1063 95 95 ILE C C 175.534 0.010 1 1064 95 95 ILE CA C 59.777 0.011 1 1065 95 95 ILE CB C 35.990 0.025 1 1066 95 95 ILE CG1 C 27.136 0.001 1 1067 95 95 ILE CG2 C 17.113 0.008 1 1068 95 95 ILE CD1 C 11.009 0.009 1 1069 95 95 ILE N N 124.155 0.036 1 1070 96 96 TYR H H 8.881 0.004 1 1071 96 96 TYR HA H 4.563 0.004 1 1072 96 96 TYR HB2 H 2.512 0.006 2 1073 96 96 TYR HB3 H 2.692 0.009 2 1074 96 96 TYR HD1 H 6.697 0.005 3 1075 96 96 TYR HD2 H 6.697 0.005 3 1076 96 96 TYR HE1 H 6.390 0.003 3 1077 96 96 TYR HE2 H 6.390 0.003 3 1078 96 96 TYR C C 174.539 0.006 1 1079 96 96 TYR CA C 57.456 0.013 1 1080 96 96 TYR CB C 41.727 0.053 1 1081 96 96 TYR CD1 C 132.347 0.048 3 1082 96 96 TYR CD2 C 132.347 0.048 3 1083 96 96 TYR CE1 C 118.217 0.053 3 1084 96 96 TYR CE2 C 118.217 0.053 3 1085 96 96 TYR N N 130.370 0.031 1 1086 97 97 CYS H H 8.987 0.004 1 1087 97 97 CYS HA H 3.658 0.004 1 1088 97 97 CYS HB2 H 2.642 0.003 2 1089 97 97 CYS HB3 H 2.940 0.007 2 1090 97 97 CYS C C 175.798 0.002 1 1091 97 97 CYS CA C 60.821 0.032 1 1092 97 97 CYS CB C 25.479 0.025 1 1093 97 97 CYS N N 123.936 0.044 1 1094 98 98 GLY H H 8.287 0.002 1 1095 98 98 GLY HA2 H 3.461 0.004 2 1096 98 98 GLY HA3 H 4.122 0.002 2 1097 98 98 GLY C C 173.270 0.006 1 1098 98 98 GLY CA C 45.312 0.005 1 1099 98 98 GLY N N 103.268 0.020 1 1100 99 99 ALA H H 7.691 0.002 1 1101 99 99 ALA HA H 4.695 0.003 1 1102 99 99 ALA HB H 1.491 0.002 1 1103 99 99 ALA C C 175.215 0.009 1 1104 99 99 ALA CA C 50.778 0.005 1 1105 99 99 ALA CB C 21.755 0.023 1 1106 99 99 ALA N N 123.511 0.022 1 1107 100 100 ALA H H 8.502 0.002 1 1108 100 100 ALA HA H 4.633 0.002 1 1109 100 100 ALA HB H 1.158 0.005 1 1110 100 100 ALA C C 177.477 0.008 1 1111 100 100 ALA CA C 51.523 0.021 1 1112 100 100 ALA CB C 18.169 0.009 1 1113 100 100 ALA N N 124.957 0.019 1 1114 101 101 ILE H H 8.596 0.004 1 1115 101 101 ILE HA H 4.455 0.003 1 1116 101 101 ILE HB H 2.135 0.004 1 1117 101 101 ILE HG12 H 1.588 0.003 2 1118 101 101 ILE HG13 H 1.464 0.010 2 1119 101 101 ILE HG2 H 1.048 0.005 1 1120 101 101 ILE HD1 H 0.896 0.005 1 1121 101 101 ILE C C 175.956 0.014 1 1122 101 101 ILE CA C 59.964 0.023 1 1123 101 101 ILE CB C 39.835 0.014 1 1124 101 101 ILE CG1 C 26.932 0.036 1 1125 101 101 ILE CG2 C 18.961 0.013 1 1126 101 101 ILE CD1 C 13.450 0.016 1 1127 101 101 ILE N N 121.598 0.038 1 1128 102 102 GLY H H 8.352 0.002 1 1129 102 102 GLY HA2 H 4.663 0.010 2 1130 102 102 GLY HA3 H 1.881 0.003 2 1131 102 102 GLY C C 172.857 0.010 1 1132 102 102 GLY CA C 42.444 0.019 1 1133 102 102 GLY N N 113.717 0.019 1 1134 103 103 CYS HA H 5.534 0.002 1 1135 103 103 CYS HB2 H 2.691 0.004 2 1136 103 103 CYS HB3 H 2.769 0.008 2 1137 103 103 CYS C C 172.624 0.010 1 1138 103 103 CYS CA C 58.703 0.008 1 1139 103 103 CYS CB C 27.343 0.001 1 1140 104 104 VAL H H 8.688 0.003 1 1141 104 104 VAL HA H 4.905 0.002 1 1142 104 104 VAL HB H 2.353 0.004 1 1143 104 104 VAL HG1 H 0.863 0.003 2 1144 104 104 VAL HG2 H 0.851 0.004 2 1145 104 104 VAL C C 172.705 0.010 1 1146 104 104 VAL CA C 57.413 0.007 1 1147 104 104 VAL CB C 33.103 0.013 1 1148 104 104 VAL CG1 C 19.010 0.023 2 1149 104 104 VAL CG2 C 21.369 0.027 2 1150 104 104 VAL N N 118.519 0.017 1 1151 105 105 PRO HA H 4.615 0.005 1 1152 105 105 PRO HB2 H 2.871 0.005 2 1153 105 105 PRO HB3 H 1.833 0.010 2 1154 105 105 PRO HG2 H 2.092 0.006 2 1155 105 105 PRO HG3 H 2.180 0.003 2 1156 105 105 PRO HD2 H 3.658 0.003 2 1157 105 105 PRO HD3 H 3.817 0.006 2 1158 105 105 PRO C C 176.557 0.011 1 1159 105 105 PRO CA C 63.554 0.022 1 1160 105 105 PRO CB C 32.666 0.019 1 1161 105 105 PRO CG C 28.266 0.003 1 1162 105 105 PRO CD C 50.956 0.033 1 1163 106 106 TYR H H 8.388 0.002 1 1164 106 106 TYR HA H 3.830 0.005 1 1165 106 106 TYR HB2 H 2.867 0.008 2 1166 106 106 TYR HB3 H 2.602 0.003 2 1167 106 106 TYR HD1 H 6.876 0.004 3 1168 106 106 TYR HD2 H 6.876 0.004 3 1169 106 106 TYR HE1 H 6.733 0.002 3 1170 106 106 TYR HE2 H 6.733 0.002 3 1171 106 106 TYR C C 174.643 0.021 1 1172 106 106 TYR CA C 61.018 0.005 1 1173 106 106 TYR CB C 39.387 0.048 1 1174 106 106 TYR CD1 C 132.607 0.049 3 1175 106 106 TYR CD2 C 132.607 0.049 3 1176 106 106 TYR CE1 C 118.764 0.041 3 1177 106 106 TYR CE2 C 118.764 0.041 3 1178 106 106 TYR N N 121.923 0.029 1 1179 107 107 LYS H H 5.803 0.003 1 1180 107 107 LYS HA H 4.181 0.003 1 1181 107 107 LYS HB2 H 1.859 0.004 2 1182 107 107 LYS HB3 H 1.531 0.007 2 1183 107 107 LYS HG2 H 1.367 0.003 1 1184 107 107 LYS HG3 H 1.367 0.003 1 1185 107 107 LYS HD2 H 1.680 0.007 1 1186 107 107 LYS HD3 H 1.680 0.007 1 1187 107 107 LYS HE2 H 2.932 0.003 1 1188 107 107 LYS HE3 H 2.932 0.003 1 1189 107 107 LYS C C 176.443 0.005 1 1190 107 107 LYS CA C 54.777 0.017 1 1191 107 107 LYS CB C 35.925 0.025 1 1192 107 107 LYS CG C 24.787 0.012 1 1193 107 107 LYS CD C 28.921 0.061 1 1194 107 107 LYS CE C 41.846 0.010 1 1195 107 107 LYS N N 124.087 0.047 1 1196 108 108 HIS H H 9.382 0.003 1 1197 108 108 HIS HA H 3.960 0.005 1 1198 108 108 HIS HB2 H 3.309 0.010 2 1199 108 108 HIS HB3 H 3.150 0.006 2 1200 108 108 HIS HD2 H 7.310 0.003 1 1201 108 108 HIS HE1 H 8.402 0.010 1 1202 108 108 HIS C C 176.998 0.007 1 1203 108 108 HIS CA C 59.599 0.046 1 1204 108 108 HIS CB C 28.548 0.007 1 1205 108 108 HIS CD2 C 120.207 0.040 1 1206 108 108 HIS CE1 C 137.146 0.010 1 1207 108 108 HIS N N 124.171 0.036 1 1208 109 109 GLU H H 9.633 0.002 1 1209 109 109 GLU HA H 3.913 0.002 1 1210 109 109 GLU HB2 H 1.880 0.002 1 1211 109 109 GLU HB3 H 1.880 0.002 1 1212 109 109 GLU HG2 H 2.207 0.004 2 1213 109 109 GLU HG3 H 2.292 0.002 2 1214 109 109 GLU C C 177.738 0.002 1 1215 109 109 GLU CA C 59.337 0.006 1 1216 109 109 GLU CB C 28.719 0.019 1 1217 109 109 GLU CG C 36.330 0.004 1 1218 109 109 GLU N N 118.941 0.028 1 1219 110 110 LEU H H 6.747 0.004 1 1220 110 110 LEU HA H 4.001 0.005 1 1221 110 110 LEU HB2 H 1.420 0.005 1 1222 110 110 LEU HB3 H 1.420 0.005 1 1223 110 110 LEU HG H 1.177 0.002 1 1224 110 110 LEU HD1 H 0.604 0.005 2 1225 110 110 LEU HD2 H 0.611 0.003 2 1226 110 110 LEU C C 177.872 0.022 1 1227 110 110 LEU CA C 56.373 0.007 1 1228 110 110 LEU CB C 41.955 0.016 1 1229 110 110 LEU CG C 26.919 0.037 1 1230 110 110 LEU CD1 C 23.642 0.010 2 1231 110 110 LEU CD2 C 25.372 0.019 2 1232 110 110 LEU N N 118.555 0.056 1 1233 111 111 ILE H H 6.900 0.002 1 1234 111 111 ILE HA H 2.970 0.003 1 1235 111 111 ILE HB H 1.796 0.003 1 1236 111 111 ILE HG12 H 1.270 0.004 2 1237 111 111 ILE HG13 H 1.202 0.010 2 1238 111 111 ILE HG2 H 0.659 0.004 1 1239 111 111 ILE HD1 H 0.480 0.002 1 1240 111 111 ILE C C 178.773 0.006 1 1241 111 111 ILE CA C 62.738 0.014 1 1242 111 111 ILE CB C 35.418 0.009 1 1243 111 111 ILE CG1 C 27.496 0.012 1 1244 111 111 ILE CG2 C 18.108 0.003 1 1245 111 111 ILE CD1 C 11.388 0.008 1 1246 111 111 ILE N N 117.129 0.027 1 1247 112 112 SER H H 7.799 0.002 1 1248 112 112 SER HA H 4.000 0.005 1 1249 112 112 SER HB2 H 3.769 0.002 1 1250 112 112 SER HB3 H 3.769 0.002 1 1251 112 112 SER C C 176.313 0.041 1 1252 112 112 SER CA C 61.433 0.040 1 1253 112 112 SER CB C 62.188 0.026 1 1254 112 112 SER N N 116.165 0.059 1 1255 113 113 GLU H H 7.345 0.002 1 1256 113 113 GLU HA H 3.986 0.003 1 1257 113 113 GLU HB2 H 1.943 0.005 1 1258 113 113 GLU HB3 H 1.943 0.005 1 1259 113 113 GLU HG2 H 2.187 0.005 2 1260 113 113 GLU HG3 H 2.117 0.003 2 1261 113 113 GLU C C 178.799 0.007 1 1262 113 113 GLU CA C 58.521 0.008 1 1263 113 113 GLU CB C 29.382 0.021 1 1264 113 113 GLU CG C 35.475 0.049 1 1265 113 113 GLU N N 120.732 0.017 1 1266 114 114 LEU H H 8.008 0.002 1 1267 114 114 LEU HA H 3.723 0.003 1 1268 114 114 LEU HB2 H 0.662 0.003 2 1269 114 114 LEU HB3 H 0.266 0.019 2 1270 114 114 LEU HG H 1.141 0.005 1 1271 114 114 LEU HD1 H 0.208 0.003 2 1272 114 114 LEU HD2 H -0.071 0.002 2 1273 114 114 LEU C C 179.184 0.010 1 1274 114 114 LEU CA C 56.684 0.009 1 1275 114 114 LEU CB C 39.987 0.024 1 1276 114 114 LEU CG C 25.685 0.061 1 1277 114 114 LEU CD1 C 21.463 0.018 2 1278 114 114 LEU CD2 C 25.500 0.035 2 1279 114 114 LEU N N 119.452 0.025 1 1280 115 115 SER H H 7.816 0.002 1 1281 115 115 SER HA H 4.615 0.001 1 1282 115 115 SER HB2 H 3.969 0.004 2 1283 115 115 SER HB3 H 4.025 0.007 2 1284 115 115 SER C C 174.994 0.009 1 1285 115 115 SER CA C 59.706 0.014 1 1286 115 115 SER CB C 63.512 0.009 1 1287 115 115 SER N N 112.708 0.029 1 1288 116 116 ARG H H 7.543 0.002 1 1289 116 116 ARG HA H 4.241 0.003 1 1290 116 116 ARG HB2 H 1.871 0.008 1 1291 116 116 ARG HB3 H 1.871 0.008 1 1292 116 116 ARG HG2 H 1.601 0.002 2 1293 116 116 ARG HG3 H 1.735 0.004 2 1294 116 116 ARG HD2 H 3.156 0.001 1 1295 116 116 ARG HD3 H 3.156 0.001 1 1296 116 116 ARG C C 176.893 0.006 1 1297 116 116 ARG CA C 57.022 0.037 1 1298 116 116 ARG CB C 30.163 0.040 1 1299 116 116 ARG CG C 27.246 0.040 1 1300 116 116 ARG CD C 43.330 0.010 1 1301 116 116 ARG N N 121.600 0.019 1 1302 117 117 GLU H H 8.139 0.001 1 1303 117 117 GLU HA H 4.240 0.001 1 1304 117 117 GLU HB2 H 2.114 0.002 2 1305 117 117 GLU HB3 H 2.021 0.004 2 1306 117 117 GLU HG2 H 2.357 0.002 1 1307 117 117 GLU HG3 H 2.357 0.002 1 1308 117 117 GLU C C 177.260 0.008 1 1309 117 117 GLU CA C 57.042 0.044 1 1310 117 117 GLU CB C 29.763 0.012 1 1311 117 117 GLU CG C 35.889 0.017 1 1312 117 117 GLU N N 120.450 0.020 1 1313 118 118 GLY H H 8.347 0.001 1 1314 118 118 GLY HA2 H 3.943 0.010 1 1315 118 118 GLY HA3 H 3.943 0.010 1 1316 118 118 GLY C C 174.225 0.006 1 1317 118 118 GLY CA C 45.383 0.004 1 1318 118 118 GLY N N 108.905 0.016 1 1319 119 119 HIS H H 8.230 0.002 1 1320 119 119 HIS HA H 4.659 0.001 1 1321 119 119 HIS HB2 H 3.235 0.001 2 1322 119 119 HIS HB3 H 3.106 0.004 2 1323 119 119 HIS C C 174.439 0.025 1 1324 119 119 HIS CA C 55.413 0.010 1 1325 119 119 HIS CB C 28.904 0.028 1 1326 119 119 HIS N N 117.625 0.023 1 1327 120 120 HIS H H 8.484 0.002 1 1328 120 120 HIS HA H 4.672 0.008 1 1329 120 120 HIS C C 174.259 0.010 1 1330 120 120 HIS CA C 55.321 0.010 1 1331 120 120 HIS CB C 29.098 0.012 1 1332 120 120 HIS N N 119.015 0.028 1 1333 121 121 HIS H H 8.602 0.003 1 1334 121 121 HIS HA H 4.680 0.002 1 1335 121 121 HIS C C 174.245 0.004 1 1336 121 121 HIS CA C 55.389 0.017 1 1337 121 121 HIS CB C 29.259 0.010 1 1338 121 121 HIS N N 119.872 0.042 1 1339 122 122 HIS H H 8.696 0.004 1 1340 122 122 HIS HA H 4.687 0.010 1 1341 122 122 HIS C C 174.101 0.019 1 1342 122 122 HIS CA C 55.386 0.016 1 1343 122 122 HIS CB C 29.349 0.020 1 1344 122 122 HIS N N 120.597 0.022 1 1345 123 123 HIS H H 8.596 0.001 1 1346 123 123 HIS HA H 4.656 0.001 1 1347 123 123 HIS C C 173.591 0.004 1 1348 123 123 HIS CA C 55.563 0.026 1 1349 123 123 HIS CB C 29.456 0.002 1 1350 123 123 HIS N N 120.680 0.024 1 1351 124 124 HIS H H 8.406 0.002 1 1352 124 124 HIS HB2 H 3.238 0.010 1 1353 124 124 HIS HB3 H 3.238 0.010 1 1354 124 124 HIS C C 178.921 0.010 1 1355 124 124 HIS CA C 57.192 0.010 1 1356 124 124 HIS CB C 29.642 0.010 1 1357 124 124 HIS N N 125.638 0.014 1 stop_ save_