data_15412 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for Snu13p ; _BMRB_accession_number 15412 _BMRB_flat_file_name bmr15412.str _Entry_type original _Submission_date 2007-07-31 _Accession_date 2007-07-31 _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 Workman Hillary . . 2 Skalicky Jack J. . 3 Flynn Peter F. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 711 "13C chemical shifts" 549 "15N chemical shifts" 130 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-08-31 update BMRB 'add PubMed ID' 2008-06-04 update BMRB 'complete entry citation' 2007-12-10 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Assignment of 1H, 13C, and 15N resonances of the RNA binding protein Snu13p from Saccharomyces cerevisiae' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19636910 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Workman Hillary . . 2 Skalicky Jack J. . 3 Flynn Peter F. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume 2 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1 _Page_last 3 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Snu13p _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Snu13p $Snu13p 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_Snu13p _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Snu13p _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 136 _Mol_residue_sequence ; MASSAPNPKAFPLADAALTQ QILDVVQQAANLRQLKKGAN EATKTLNRGISEFIIMAADC EPIEILLHLPLLCEDKNVPY VFVPSRVALGRACGVSRPVI AASITTNDASAIKTQIYAVK DKIETLLILEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 SER 4 SER 5 ALA 6 PRO 7 ASN 8 PRO 9 LYS 10 ALA 11 PHE 12 PRO 13 LEU 14 ALA 15 ASP 16 ALA 17 ALA 18 LEU 19 THR 20 GLN 21 GLN 22 ILE 23 LEU 24 ASP 25 VAL 26 VAL 27 GLN 28 GLN 29 ALA 30 ALA 31 ASN 32 LEU 33 ARG 34 GLN 35 LEU 36 LYS 37 LYS 38 GLY 39 ALA 40 ASN 41 GLU 42 ALA 43 THR 44 LYS 45 THR 46 LEU 47 ASN 48 ARG 49 GLY 50 ILE 51 SER 52 GLU 53 PHE 54 ILE 55 ILE 56 MET 57 ALA 58 ALA 59 ASP 60 CYS 61 GLU 62 PRO 63 ILE 64 GLU 65 ILE 66 LEU 67 LEU 68 HIS 69 LEU 70 PRO 71 LEU 72 LEU 73 CYS 74 GLU 75 ASP 76 LYS 77 ASN 78 VAL 79 PRO 80 TYR 81 VAL 82 PHE 83 VAL 84 PRO 85 SER 86 ARG 87 VAL 88 ALA 89 LEU 90 GLY 91 ARG 92 ALA 93 CYS 94 GLY 95 VAL 96 SER 97 ARG 98 PRO 99 VAL 100 ILE 101 ALA 102 ALA 103 SER 104 ILE 105 THR 106 THR 107 ASN 108 ASP 109 ALA 110 SER 111 ALA 112 ILE 113 LYS 114 THR 115 GLN 116 ILE 117 TYR 118 ALA 119 VAL 120 LYS 121 ASP 122 LYS 123 ILE 124 GLU 125 THR 126 LEU 127 LEU 128 ILE 129 LEU 130 GLU 131 HIS 132 HIS 133 HIS 134 HIS 135 HIS 136 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-23 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 1ZWZ "Structural Comparison Of Yeast Snornp And Splicesomal Protein Snu13p With Its Homologs" 91.91 126 100.00 100.00 1.23e-83 PDB 2ALE "Crystal Structure Of Yeast Rna Splicing Factor Snu13p" 97.79 134 100.00 100.00 6.63e-91 PDB 4NUT "Crystal Structure Of The Complex Between Snu13p And The Pep Domain Of Rsa1" 91.91 129 100.00 100.00 3.22e-83 DBJ GAA22798 "K7_Snu13p [Saccharomyces cerevisiae Kyokai no. 7]" 91.91 126 100.00 100.00 1.23e-83 EMBL CAY79137 "Snu13p [Saccharomyces cerevisiae EC1118]" 91.91 126 100.00 100.00 1.23e-83 EMBL CCC67393 "hypothetical protein NCAS_0A08350 [Naumovozyma castellii CBS 4309]" 91.91 126 99.20 99.20 8.81e-83 EMBL CCF58728 "hypothetical protein KAFR_0F01320 [Kazachstania africana CBS 2517]" 91.91 126 97.60 97.60 1.39e-81 EMBL CCK73464 "hypothetical protein NDAI_0G04810 [Naumovozyma dairenensis CBS 421]" 91.91 126 98.40 98.40 1.00e-81 GB AAB64503 "Yel026wp [Saccharomyces cerevisiae]" 91.91 126 100.00 100.00 1.23e-83 GB AAS56703 "YEL026W [Saccharomyces cerevisiae]" 91.91 126 100.00 100.00 1.23e-83 GB AHY75526 "Snu13p [Saccharomyces cerevisiae YJM993]" 91.91 126 100.00 100.00 1.23e-83 GB AJP38240 "Snu13p [Saccharomyces cerevisiae YJM1078]" 91.91 126 100.00 100.00 1.23e-83 GB AJU39930 "Snu13p [Saccharomyces cerevisiae YJM693]" 91.91 126 100.00 100.00 1.23e-83 REF NP_010888 "RNA binding protein SNU13 [Saccharomyces cerevisiae S288c]" 91.91 126 100.00 100.00 1.23e-83 REF XP_003673774 "hypothetical protein NCAS_0A08350 [Naumovozyma castellii CBS 4309]" 91.91 126 99.20 99.20 8.81e-83 REF XP_003957863 "hypothetical protein KAFR_0F01320 [Kazachstania africana CBS 2517]" 91.91 126 97.60 97.60 1.39e-81 REF XP_003980140 "hypothetical protein NDAI_0G04810 [Naumovozyma dairenensis CBS 421]" 91.91 126 98.40 98.40 1.00e-81 SP P39990 "RecName: Full=13 kDa ribonucleoprotein-associated protein; AltName: Full=Small nuclear ribonucleoprotein-associated protein 1" 91.91 126 100.00 100.00 1.23e-83 TPG DAA07626 "TPA: RNA binding protein SNU13 [Saccharomyces cerevisiae S288c]" 91.91 126 100.00 100.00 1.23e-83 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Snu13p 'baker's yeast' 4932 Eukaryota Fungi Saccharomyces cerevisiae stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $Snu13p 'recombinant technology' . Escherichia coli . pET21d stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Snu13p 1 mM '[U-100% 13C; U-100% 15N]' 'sodium acetate' 50 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_C(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_HNCO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_13C-15N_HSQC-NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-15N HSQC-NOESY' _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' 100 . mM pH 5.5 . pH pressure 1 . atm temperature 293 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0 external indirect . . . 0.25144952 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0 internal direct . . . 1 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0 external indirect . . . 0.10132905 $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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D C(CO)NH' '3D HBHA(CO)NH' '3D HCCH-TOCSY' '3D HCCH-COSY' '3D HNCO' '3D 13C-15N HSQC-NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Snu13p _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 3 3 SER HA H 4.489 0.007 1 2 3 3 SER HB2 H 3.834 0.005 2 3 3 3 SER HB3 H 3.834 0.005 2 4 3 3 SER C C 174.306 0.200 1 5 3 3 SER CA C 58.219 0.112 1 6 3 3 SER CB C 63.949 0.097 1 7 4 4 SER H H 8.465 0.005 1 8 4 4 SER HA H 4.441 0.009 1 9 4 4 SER HB2 H 3.828 0.007 2 10 4 4 SER HB3 H 3.828 0.007 2 11 4 4 SER C C 173.601 0.200 1 12 4 4 SER CA C 58.140 0.107 1 13 4 4 SER CB C 64.015 0.188 1 14 4 4 SER N N 118.290 0.028 1 15 5 5 ALA H H 8.297 0.006 1 16 5 5 ALA HA H 2.789 0.008 1 17 5 5 ALA HB H 0.547 0.040 1 18 5 5 ALA CA C 50.440 0.200 1 19 5 5 ALA CB C 18.630 0.088 1 20 5 5 ALA N N 126.949 0.029 1 21 6 6 PRO HA H 4.217 0.004 1 22 6 6 PRO HB2 H 2.110 0.009 1 23 6 6 PRO HB3 H 1.783 0.005 1 24 6 6 PRO HD2 H 3.711 0.007 1 25 6 6 PRO HD3 H 3.544 0.008 1 26 6 6 PRO HG2 H 1.922 0.008 2 27 6 6 PRO HG3 H 1.922 0.008 2 28 6 6 PRO C C 176.240 0.200 1 29 6 6 PRO CA C 62.713 0.163 1 30 6 6 PRO CB C 32.067 0.037 1 31 6 6 PRO CD C 50.477 0.105 1 32 6 6 PRO CG C 27.451 0.048 1 33 7 7 ASN H H 8.470 0.006 1 34 7 7 ASN HA H 4.755 0.020 1 35 7 7 ASN HB2 H 2.836 0.034 1 36 7 7 ASN HB3 H 2.598 0.008 1 37 7 7 ASN HD21 H 8.148 0.008 1 38 7 7 ASN HD22 H 6.920 0.008 1 39 7 7 ASN CA C 51.924 0.003 1 40 7 7 ASN CB C 39.554 0.049 1 41 7 7 ASN N N 121.972 0.028 1 42 7 7 ASN ND2 N 115.216 0.259 1 43 8 8 PRO HA H 4.287 0.007 1 44 8 8 PRO HB2 H 2.272 0.011 1 45 8 8 PRO HB3 H 1.862 0.012 1 46 8 8 PRO HD2 H 3.627 0.020 1 47 8 8 PRO HD3 H 3.638 0.020 1 48 8 8 PRO HG2 H 1.886 0.020 1 49 8 8 PRO HG3 H 1.892 0.020 1 50 8 8 PRO C C 175.502 0.200 1 51 8 8 PRO CA C 64.270 0.242 1 52 8 8 PRO CB C 32.389 0.134 1 53 8 8 PRO CD C 51.374 0.200 1 54 8 8 PRO CG C 27.398 0.200 1 55 9 9 LYS H H 8.369 0.009 1 56 9 9 LYS HA H 4.142 0.018 1 57 9 9 LYS HB2 H 1.848 0.033 1 58 9 9 LYS HB3 H 1.603 0.118 1 59 9 9 LYS C C 175.572 0.200 1 60 9 9 LYS CA C 56.862 0.078 1 61 9 9 LYS CB C 32.960 0.093 1 62 9 9 LYS CD C 29.514 0.200 1 63 9 9 LYS CE C 42.478 0.200 1 64 9 9 LYS CG C 26.259 0.200 1 65 9 9 LYS N N 116.275 0.028 1 66 10 10 ALA H H 7.420 0.007 1 67 10 10 ALA HA H 2.787 0.009 1 68 10 10 ALA HB H 0.515 0.011 1 69 10 10 ALA C C 173.199 0.200 1 70 10 10 ALA CA C 49.804 0.077 1 71 10 10 ALA CB C 17.596 0.068 1 72 10 10 ALA N N 122.367 0.034 1 73 11 11 PHE H H 6.589 0.028 1 74 11 11 PHE HA H 4.683 0.038 1 75 11 11 PHE HB2 H 2.853 0.020 1 76 11 11 PHE HB3 H 2.648 0.020 1 77 11 11 PHE HD1 H 6.740 0.006 3 78 11 11 PHE HD2 H 6.946 0.020 3 79 11 11 PHE HE1 H 6.946 0.020 3 80 11 11 PHE CA C 53.605 0.065 1 81 11 11 PHE CB C 41.030 0.032 1 82 11 11 PHE CD1 C 130.754 0.035 3 83 11 11 PHE CD2 C 131.081 0.200 3 84 11 11 PHE CE1 C 130.781 0.200 3 85 11 11 PHE N N 121.265 0.218 1 86 12 12 PRO HA H 4.209 0.025 1 87 12 12 PRO HB2 H 2.095 0.012 1 88 12 12 PRO HB3 H 1.772 0.011 1 89 12 12 PRO HD2 H 3.715 0.001 1 90 12 12 PRO HD3 H 3.547 0.003 1 91 12 12 PRO HG2 H 1.820 0.147 1 92 12 12 PRO HG3 H 1.604 0.020 1 93 12 12 PRO C C 173.756 0.200 1 94 12 12 PRO CA C 62.666 0.189 1 95 12 12 PRO CB C 33.279 1.041 1 96 12 12 PRO CD C 50.000 0.200 1 97 12 12 PRO CG C 31.568 0.007 1 98 13 13 LEU H H 8.727 0.015 1 99 13 13 LEU HA H 4.739 0.005 1 100 13 13 LEU HB2 H 1.716 0.007 1 101 13 13 LEU HB3 H 1.286 0.008 1 102 13 13 LEU HD1 H 0.737 0.025 1 103 13 13 LEU HD2 H 0.582 0.019 1 104 13 13 LEU HG H 1.400 0.010 1 105 13 13 LEU C C 175.962 0.200 1 106 13 13 LEU CA C 53.087 0.220 1 107 13 13 LEU CB C 43.628 0.129 1 108 13 13 LEU CD1 C 23.798 0.277 1 109 13 13 LEU CD2 C 23.569 0.102 1 110 13 13 LEU CG C 26.540 0.040 1 111 13 13 LEU N N 125.610 0.033 1 112 14 14 ALA H H 8.628 0.004 1 113 14 14 ALA HA H 4.040 0.026 1 114 14 14 ALA HB H 1.244 0.010 1 115 14 14 ALA C C 176.522 0.200 1 116 14 14 ALA CA C 52.458 0.315 1 117 14 14 ALA CB C 20.268 0.161 1 118 14 14 ALA N N 130.805 0.036 1 119 15 15 ASP H H 8.333 0.009 1 120 15 15 ASP HA H 4.236 0.195 1 121 15 15 ASP HB2 H 3.180 0.027 1 122 15 15 ASP HB3 H 2.835 0.033 1 123 15 15 ASP C C 177.045 0.200 1 124 15 15 ASP CA C 52.418 0.102 1 125 15 15 ASP CB C 40.389 0.173 1 126 15 15 ASP N N 120.220 0.059 1 127 16 16 ALA H H 8.617 0.007 1 128 16 16 ALA HA H 3.968 0.009 1 129 16 16 ALA HB H 1.333 0.070 1 130 16 16 ALA C C 180.541 0.200 1 131 16 16 ALA CA C 56.402 0.088 1 132 16 16 ALA CB C 18.237 0.134 1 133 16 16 ALA N N 122.939 0.048 1 134 17 17 ALA H H 8.111 0.005 1 135 17 17 ALA HA H 4.108 0.008 1 136 17 17 ALA HB H 1.375 0.011 1 137 17 17 ALA C C 180.769 0.200 1 138 17 17 ALA CA C 54.953 0.075 1 139 17 17 ALA CB C 18.397 0.222 1 140 17 17 ALA N N 121.612 0.036 1 141 18 18 LEU H H 8.688 0.010 1 142 18 18 LEU HA H 4.234 0.004 1 143 18 18 LEU HB2 H 1.760 0.033 1 144 18 18 LEU HB3 H 1.660 0.015 1 145 18 18 LEU HD1 H 0.846 0.020 1 146 18 18 LEU HD2 H 0.752 0.018 1 147 18 18 LEU HG H 1.510 0.031 1 148 18 18 LEU C C 178.978 0.200 1 149 18 18 LEU CA C 57.076 0.628 1 150 18 18 LEU CB C 40.253 0.085 1 151 18 18 LEU CD1 C 24.008 0.200 1 152 18 18 LEU CD2 C 23.435 0.307 1 153 18 18 LEU CG C 26.350 0.041 1 154 18 18 LEU N N 122.052 0.084 1 155 19 19 THR H H 9.080 0.009 1 156 19 19 THR HA H 3.505 0.011 1 157 19 19 THR HB H 4.207 0.016 1 158 19 19 THR HG2 H 1.098 0.016 1 159 19 19 THR C C 176.304 0.200 1 160 19 19 THR CA C 68.313 0.764 1 161 19 19 THR CB C 68.469 0.480 1 162 19 19 THR CG2 C 21.054 0.136 1 163 19 19 THR N N 117.640 0.055 1 164 20 20 GLN H H 7.467 0.006 1 165 20 20 GLN HA H 3.828 0.031 1 166 20 20 GLN HB2 H 2.116 0.010 2 167 20 20 GLN HB3 H 2.116 0.010 2 168 20 20 GLN HE21 H 7.671 0.010 1 169 20 20 GLN HE22 H 6.853 0.010 1 170 20 20 GLN HG2 H 2.363 0.010 2 171 20 20 GLN HG3 H 2.363 0.010 2 172 20 20 GLN C C 177.712 0.200 1 173 20 20 GLN CA C 59.129 0.106 1 174 20 20 GLN CB C 28.249 0.080 1 175 20 20 GLN CG C 33.830 0.088 1 176 20 20 GLN N N 118.972 0.055 1 177 20 20 GLN NE2 N 114.750 0.255 1 178 21 21 GLN H H 7.454 0.008 1 179 21 21 GLN HA H 4.070 0.007 1 180 21 21 GLN HB2 H 2.144 0.020 1 181 21 21 GLN HB3 H 2.030 0.025 1 182 21 21 GLN HE21 H 7.448 0.005 1 183 21 21 GLN HE22 H 6.761 0.015 1 184 21 21 GLN HG2 H 2.505 0.001 1 185 21 21 GLN HG3 H 2.254 0.002 1 186 21 21 GLN C C 179.496 0.200 1 187 21 21 GLN CA C 59.345 0.195 1 188 21 21 GLN CB C 28.529 0.053 1 189 21 21 GLN CG C 34.241 0.130 1 190 21 21 GLN N N 118.741 0.090 1 191 21 21 GLN NE2 N 111.103 0.036 1 192 22 22 ILE H H 8.847 0.006 1 193 22 22 ILE HA H 3.484 0.023 1 194 22 22 ILE HB H 1.913 0.015 1 195 22 22 ILE HD1 H 0.508 0.014 1 196 22 22 ILE HG12 H 1.176 0.066 1 197 22 22 ILE HG13 H 0.861 0.002 1 198 22 22 ILE HG2 H 0.745 0.038 1 199 22 22 ILE C C 177.430 0.200 1 200 22 22 ILE CA C 66.122 0.155 1 201 22 22 ILE CB C 38.235 0.109 1 202 22 22 ILE CD1 C 16.566 0.007 1 203 22 22 ILE CG1 C 30.406 0.200 1 204 22 22 ILE CG2 C 19.330 0.200 1 205 22 22 ILE N N 119.911 0.046 1 206 23 23 LEU H H 8.880 0.008 1 207 23 23 LEU HA H 3.804 0.009 1 208 23 23 LEU HB2 H 1.870 0.012 1 209 23 23 LEU HB3 H 1.330 0.007 1 210 23 23 LEU HD1 H 0.636 0.012 1 211 23 23 LEU HD2 H 0.743 0.029 1 212 23 23 LEU HG H 1.993 0.011 1 213 23 23 LEU C C 179.628 0.200 1 214 23 23 LEU CA C 58.196 0.115 1 215 23 23 LEU CB C 39.561 0.095 1 216 23 23 LEU CD1 C 21.954 0.131 1 217 23 23 LEU CD2 C 19.227 0.255 1 218 23 23 LEU CG C 26.370 0.027 1 219 23 23 LEU N N 118.444 0.071 1 220 24 24 ASP H H 8.232 0.007 1 221 24 24 ASP HA H 4.434 0.007 1 222 24 24 ASP HB2 H 2.793 0.005 1 223 24 24 ASP HB3 H 2.662 0.014 1 224 24 24 ASP C C 179.020 0.200 1 225 24 24 ASP CA C 57.679 0.095 1 226 24 24 ASP CB C 40.782 0.127 1 227 24 24 ASP N N 120.452 0.054 1 228 25 25 VAL H H 7.657 0.009 1 229 25 25 VAL HA H 3.815 0.010 1 230 25 25 VAL HB H 2.256 0.008 1 231 25 25 VAL HG1 H 1.031 0.009 2 232 25 25 VAL HG2 H 1.031 0.009 2 233 25 25 VAL C C 177.212 0.200 1 234 25 25 VAL CA C 66.336 0.150 1 235 25 25 VAL CB C 31.578 0.334 1 236 25 25 VAL CG1 C 25.057 0.227 2 237 25 25 VAL CG2 C 25.057 0.227 2 238 25 25 VAL N N 120.672 0.037 1 239 26 26 VAL H H 8.779 0.006 1 240 26 26 VAL HA H 3.247 0.008 1 241 26 26 VAL HB H 2.134 0.005 1 242 26 26 VAL HG1 H 0.782 0.009 1 243 26 26 VAL HG2 H 0.731 0.012 1 244 26 26 VAL C C 176.533 0.200 1 245 26 26 VAL CA C 67.379 0.123 1 246 26 26 VAL CB C 32.406 1.965 1 247 26 26 VAL CG1 C 23.669 0.056 1 248 26 26 VAL CG2 C 23.550 0.106 1 249 26 26 VAL N N 122.810 0.044 1 250 27 27 GLN H H 7.900 0.006 1 251 27 27 GLN HA H 4.444 0.007 1 252 27 27 GLN HB2 H 2.251 0.011 1 253 27 27 GLN HB3 H 2.200 0.013 1 254 27 27 GLN HE21 H 7.313 0.004 1 255 27 27 GLN HE22 H 6.589 0.003 1 256 27 27 GLN HG2 H 2.551 0.055 1 257 27 27 GLN HG3 H 2.342 0.041 1 258 27 27 GLN C C 179.360 0.200 1 259 27 27 GLN CA C 58.779 0.115 1 260 27 27 GLN CB C 28.850 0.094 1 261 27 27 GLN CG C 34.396 0.022 1 262 27 27 GLN N N 118.593 0.050 1 263 27 27 GLN NE2 N 108.475 0.262 1 264 28 28 GLN H H 7.584 0.007 1 265 28 28 GLN HA H 4.076 0.007 1 266 28 28 GLN HB2 H 2.121 0.049 1 267 28 28 GLN HB3 H 2.024 0.058 1 268 28 28 GLN HE21 H 7.183 0.008 1 269 28 28 GLN HE22 H 6.749 0.017 1 270 28 28 GLN HG2 H 2.618 0.009 1 271 28 28 GLN HG3 H 2.299 0.004 1 272 28 28 GLN C C 178.806 0.200 1 273 28 28 GLN CA C 58.994 0.076 1 274 28 28 GLN CB C 29.937 0.044 1 275 28 28 GLN CG C 34.959 0.002 1 276 28 28 GLN N N 117.527 0.053 1 277 28 28 GLN NE2 N 111.273 0.265 1 278 29 29 ALA H H 9.041 0.005 1 279 29 29 ALA HA H 3.737 0.010 1 280 29 29 ALA HB H 1.290 0.005 1 281 29 29 ALA C C 180.030 0.200 1 282 29 29 ALA CA C 55.208 0.180 1 283 29 29 ALA CB C 18.279 0.270 1 284 29 29 ALA N N 122.544 0.050 1 285 30 30 ALA H H 8.948 0.006 1 286 30 30 ALA HA H 3.952 0.008 1 287 30 30 ALA HB H 1.434 0.010 1 288 30 30 ALA C C 181.471 0.200 1 289 30 30 ALA CA C 56.017 1.493 1 290 30 30 ALA CB C 17.722 0.133 1 291 30 30 ALA N N 122.155 0.046 1 292 31 31 ASN H H 7.558 0.009 1 293 31 31 ASN HA H 4.530 0.005 1 294 31 31 ASN HB2 H 2.896 0.011 2 295 31 31 ASN HB3 H 2.896 0.011 2 296 31 31 ASN HD21 H 7.587 0.005 1 297 31 31 ASN HD22 H 6.971 0.004 1 298 31 31 ASN C C 175.811 0.200 1 299 31 31 ASN CA C 55.434 0.060 1 300 31 31 ASN CB C 38.765 0.108 1 301 31 31 ASN N N 117.260 0.109 1 302 31 31 ASN ND2 N 112.900 0.258 1 303 32 32 LEU H H 7.474 0.006 1 304 32 32 LEU HA H 4.423 0.011 1 305 32 32 LEU HB2 H 1.902 0.007 1 306 32 32 LEU HB3 H 1.517 0.009 1 307 32 32 LEU HD1 H 0.856 0.010 2 308 32 32 LEU HD2 H 0.856 0.010 2 309 32 32 LEU HG H 1.704 0.017 1 310 32 32 LEU C C 179.114 0.200 1 311 32 32 LEU CA C 54.349 0.082 1 312 32 32 LEU CB C 42.200 0.067 1 313 32 32 LEU CD1 C 22.718 0.127 2 314 32 32 LEU CD2 C 22.718 0.127 2 315 32 32 LEU CG C 26.770 0.013 1 316 32 32 LEU N N 118.694 0.023 1 317 33 33 ARG H H 7.837 0.007 1 318 33 33 ARG HA H 4.050 0.005 1 319 33 33 ARG HB2 H 2.089 0.013 1 320 33 33 ARG HB3 H 1.988 0.009 1 321 33 33 ARG HD2 H 3.183 0.009 2 322 33 33 ARG HD3 H 3.183 0.009 2 323 33 33 ARG HG2 H 1.555 0.003 2 324 33 33 ARG HG3 H 1.555 0.003 2 325 33 33 ARG C C 176.152 0.200 1 326 33 33 ARG CA C 57.685 0.200 1 327 33 33 ARG CB C 26.418 0.557 1 328 33 33 ARG CD C 43.649 0.004 1 329 33 33 ARG CG C 27.899 0.111 1 330 33 33 ARG N N 114.830 0.059 1 331 34 34 GLN H H 8.472 0.005 1 332 34 34 GLN HA H 4.450 0.008 1 333 34 34 GLN HB2 H 2.261 0.012 1 334 34 34 GLN HB3 H 1.523 0.011 1 335 34 34 GLN HE21 H 8.181 0.006 1 336 34 34 GLN HE22 H 6.810 0.011 1 337 34 34 GLN HG2 H 2.695 0.018 2 338 34 34 GLN HG3 H 2.695 0.018 2 339 34 34 GLN C C 173.787 0.200 1 340 34 34 GLN CA C 53.950 0.092 1 341 34 34 GLN CB C 31.080 0.197 1 342 34 34 GLN CG C 35.517 0.448 1 343 34 34 GLN N N 120.446 0.055 1 344 34 34 GLN NE2 N 112.308 0.226 1 345 35 35 LEU H H 7.054 0.010 1 346 35 35 LEU HA H 5.232 0.006 1 347 35 35 LEU HB2 H 1.573 0.009 1 348 35 35 LEU HB3 H 0.961 0.010 1 349 35 35 LEU HD1 H 0.872 0.017 1 350 35 35 LEU HD2 H 0.797 0.015 1 351 35 35 LEU HG H 1.170 0.098 1 352 35 35 LEU C C 175.827 0.200 1 353 35 35 LEU CA C 53.674 0.179 1 354 35 35 LEU CB C 47.241 0.065 1 355 35 35 LEU CD1 C 25.236 0.200 1 356 35 35 LEU CD2 C 25.120 0.200 1 357 35 35 LEU CG C 27.495 0.010 1 358 35 35 LEU N N 118.793 0.150 1 359 36 36 LYS H H 9.078 0.007 1 360 36 36 LYS HA H 4.779 0.008 1 361 36 36 LYS HB2 H 1.474 0.009 2 362 36 36 LYS HB3 H 1.474 0.009 2 363 36 36 LYS HD2 H 1.749 0.041 2 364 36 36 LYS HD3 H 1.749 0.041 2 365 36 36 LYS HE2 H 2.868 0.010 2 366 36 36 LYS HE3 H 2.868 0.010 2 367 36 36 LYS HG2 H 1.210 0.008 2 368 36 36 LYS HG3 H 1.210 0.008 2 369 36 36 LYS C C 175.273 0.200 1 370 36 36 LYS CA C 53.126 0.062 1 371 36 36 LYS CB C 34.905 0.102 1 372 36 36 LYS CD C 32.182 0.024 1 373 36 36 LYS CE C 42.728 0.024 1 374 36 36 LYS CG C 24.011 0.045 1 375 36 36 LYS N N 125.858 0.069 1 376 37 37 LYS H H 8.967 0.020 1 377 37 37 LYS HA H 4.563 0.065 1 378 37 37 LYS HB2 H 1.834 0.004 1 379 37 37 LYS HB3 H 1.724 0.012 1 380 37 37 LYS HD2 H 1.588 0.013 2 381 37 37 LYS HD3 H 1.588 0.013 2 382 37 37 LYS HE2 H 2.910 0.002 2 383 37 37 LYS HE3 H 2.910 0.002 2 384 37 37 LYS HG2 H 1.397 0.020 1 385 37 37 LYS HG3 H 1.333 0.020 1 386 37 37 LYS C C 175.822 0.200 1 387 37 37 LYS CA C 56.020 0.118 1 388 37 37 LYS CB C 34.719 0.085 1 389 37 37 LYS CD C 29.492 0.068 1 390 37 37 LYS CE C 43.079 0.050 1 391 37 37 LYS CG C 24.116 0.042 1 392 37 37 LYS N N 121.376 0.111 1 393 38 38 GLY H H 8.498 0.010 1 394 38 38 GLY HA2 H 4.736 0.005 1 395 38 38 GLY HA3 H 3.966 0.008 1 396 38 38 GLY C C 174.101 0.200 1 397 38 38 GLY CA C 44.524 0.081 1 398 38 38 GLY N N 110.315 0.033 1 399 39 39 ALA H H 8.902 0.005 1 400 39 39 ALA HA H 3.650 0.008 1 401 39 39 ALA HB H 1.330 0.010 1 402 39 39 ALA CA C 56.295 0.033 1 403 39 39 ALA CB C 17.884 0.026 1 404 39 39 ALA N N 123.988 0.050 1 405 40 40 ASN HA H 4.375 0.027 1 406 40 40 ASN HB2 H 2.845 0.008 1 407 40 40 ASN HB3 H 2.773 0.007 1 408 40 40 ASN HD21 H 7.712 0.020 1 409 40 40 ASN HD22 H 6.986 0.005 1 410 40 40 ASN C C 178.456 0.200 1 411 40 40 ASN CA C 57.031 0.309 1 412 40 40 ASN CB C 37.656 0.106 1 413 40 40 ASN ND2 N 112.918 0.273 1 414 41 41 GLU H H 8.898 0.009 1 415 41 41 GLU HA H 3.943 0.050 1 416 41 41 GLU HB2 H 1.800 0.010 2 417 41 41 GLU HB3 H 1.800 0.010 2 418 41 41 GLU HG2 H 2.396 0.031 2 419 41 41 GLU HG3 H 2.396 0.031 2 420 41 41 GLU C C 171.209 0.200 1 421 41 41 GLU CA C 59.178 0.212 1 422 41 41 GLU CB C 28.772 0.093 1 423 41 41 GLU CG C 36.657 0.042 1 424 41 41 GLU N N 120.696 0.045 1 425 42 42 ALA H H 8.553 0.008 1 426 42 42 ALA HA H 3.744 0.009 1 427 42 42 ALA HB H 1.111 0.008 1 428 42 42 ALA C C 180.671 0.200 1 429 42 42 ALA CA C 55.614 0.048 1 430 42 42 ALA CB C 17.040 0.137 1 431 42 42 ALA N N 121.774 0.049 1 432 43 43 THR H H 8.184 0.005 1 433 43 43 THR HA H 4.457 0.020 1 434 43 43 THR C C 175.572 0.200 1 435 43 43 THR CA C 65.935 1.733 1 436 43 43 THR CB C 68.058 0.036 1 437 43 43 THR CG2 C 20.272 0.200 1 438 43 43 THR N N 117.765 0.063 1 439 44 44 LYS H H 7.741 0.008 1 440 44 44 LYS HA H 4.047 0.007 1 441 44 44 LYS HB2 H 1.874 0.006 1 442 44 44 LYS HB3 H 1.820 0.004 1 443 44 44 LYS HD2 H 1.497 0.027 2 444 44 44 LYS HD3 H 1.497 0.027 2 445 44 44 LYS HE2 H 2.489 0.017 1 446 44 44 LYS HE3 H 2.390 0.000 1 447 44 44 LYS HG2 H 1.531 0.008 1 448 44 44 LYS HG3 H 1.331 0.010 1 449 44 44 LYS C C 179.467 0.200 1 450 44 44 LYS CA C 60.451 0.096 1 451 44 44 LYS CB C 32.227 0.077 1 452 44 44 LYS CD C 29.688 0.042 1 453 44 44 LYS CE C 42.201 0.050 1 454 44 44 LYS CG C 25.450 0.057 1 455 44 44 LYS N N 120.911 0.077 1 456 45 45 THR H H 7.785 0.008 1 457 45 45 THR HA H 3.813 0.024 1 458 45 45 THR HB H 4.494 0.008 1 459 45 45 THR HG2 H 1.179 0.007 1 460 45 45 THR C C 175.765 0.200 1 461 45 45 THR CA C 65.060 0.130 1 462 45 45 THR CB C 69.246 0.144 1 463 45 45 THR CG2 C 21.854 0.000 1 464 45 45 THR N N 107.359 0.049 1 465 46 46 LEU H H 7.190 0.007 1 466 46 46 LEU HA H 4.113 0.014 1 467 46 46 LEU HB2 H 2.430 0.879 1 468 46 46 LEU HB3 H 2.080 1.065 1 469 46 46 LEU HD1 H 0.827 0.020 1 470 46 46 LEU HD2 H 0.741 0.020 1 471 46 46 LEU HG H 1.051 0.077 1 472 46 46 LEU C C 180.162 0.200 1 473 46 46 LEU CA C 57.006 0.019 1 474 46 46 LEU CB C 42.271 0.078 1 475 46 46 LEU CD1 C 25.090 0.200 1 476 46 46 LEU CD2 C 23.527 0.200 1 477 46 46 LEU CG C 27.294 0.049 1 478 46 46 LEU N N 123.083 0.050 1 479 47 47 ASN H H 8.070 0.012 1 480 47 47 ASN HA H 4.396 0.008 1 481 47 47 ASN HB2 H 2.797 0.034 1 482 47 47 ASN HB3 H 2.797 0.034 1 483 47 47 ASN C C 177.404 0.200 1 484 47 47 ASN CA C 56.017 0.100 1 485 47 47 ASN CB C 38.243 0.074 1 486 47 47 ASN N N 118.948 0.097 1 487 48 48 ARG H H 7.893 0.008 1 488 48 48 ARG HA H 4.264 0.007 1 489 48 48 ARG HB2 H 1.969 0.007 1 490 48 48 ARG HB3 H 1.618 0.049 1 491 48 48 ARG HD2 H 3.066 0.020 1 492 48 48 ARG HD3 H 2.999 0.008 1 493 48 48 ARG HG2 H 1.778 0.020 1 494 48 48 ARG HG3 H 1.644 0.020 1 495 48 48 ARG C C 176.395 0.200 1 496 48 48 ARG CA C 56.260 0.066 1 497 48 48 ARG CB C 31.683 0.081 1 498 48 48 ARG CD C 43.603 0.048 1 499 48 48 ARG CG C 27.879 0.002 1 500 48 48 ARG N N 115.987 0.034 1 501 49 49 GLY H H 7.504 0.010 1 502 49 49 GLY HA2 H 4.017 0.000 1 503 49 49 GLY HA3 H 3.954 0.008 1 504 49 49 GLY C C 175.940 0.200 1 505 49 49 GLY CA C 46.821 0.087 1 506 49 49 GLY N N 108.249 0.052 1 507 50 50 ILE H H 7.716 0.005 1 508 50 50 ILE HA H 4.614 0.009 1 509 50 50 ILE HB H 2.413 0.008 1 510 50 50 ILE HD1 H 0.409 0.008 1 511 50 50 ILE HG12 H 0.834 0.011 1 512 50 50 ILE HG13 H 0.721 0.029 1 513 50 50 ILE HG2 H 0.925 0.004 1 514 50 50 ILE C C 176.550 0.200 1 515 50 50 ILE CA C 60.292 0.094 1 516 50 50 ILE CB C 38.560 0.109 1 517 50 50 ILE CD1 C 12.669 0.152 1 518 50 50 ILE CG1 C 26.955 0.034 1 519 50 50 ILE N N 109.477 0.030 1 520 51 51 SER H H 7.929 0.006 1 521 51 51 SER HA H 4.302 0.010 1 522 51 51 SER HB2 H 3.400 0.012 1 523 51 51 SER HB3 H 3.314 0.015 1 524 51 51 SER C C 176.729 0.200 1 525 51 51 SER CA C 57.721 0.231 1 526 51 51 SER CB C 64.737 0.241 1 527 51 51 SER N N 115.936 0.083 1 528 52 52 GLU H H 9.669 0.005 1 529 52 52 GLU HA H 4.246 0.014 1 530 52 52 GLU HB2 H 1.815 0.024 1 531 52 52 GLU HB3 H 1.392 0.052 1 532 52 52 GLU HG2 H 2.634 0.020 1 533 52 52 GLU HG3 H 2.550 0.020 1 534 52 52 GLU C C 177.217 0.200 1 535 52 52 GLU CA C 57.988 0.158 1 536 52 52 GLU CB C 30.661 0.143 1 537 52 52 GLU CG C 34.931 0.200 1 538 52 52 GLU N N 127.641 0.042 1 539 53 53 PHE H H 6.833 0.010 1 540 53 53 PHE HA H 4.712 0.028 1 541 53 53 PHE HB2 H 3.409 0.017 1 542 53 53 PHE HB3 H 2.651 0.022 1 543 53 53 PHE HD1 H 6.652 0.020 3 544 53 53 PHE HE1 H 6.831 0.020 3 545 53 53 PHE C C 179.838 0.200 1 546 53 53 PHE CA C 56.726 0.126 1 547 53 53 PHE CB C 39.882 0.256 1 548 53 53 PHE CD1 C 130.984 0.200 3 549 53 53 PHE CE1 C 128.102 0.200 3 550 53 53 PHE N N 106.833 0.057 1 551 54 54 ILE H H 7.830 0.008 1 552 54 54 ILE HA H 4.577 0.125 1 553 54 54 ILE HB H 2.136 0.093 1 554 54 54 ILE HD1 H 0.512 0.020 1 555 54 54 ILE HG12 H 0.979 0.020 1 556 54 54 ILE HG13 H 0.901 0.020 1 557 54 54 ILE HG2 H 0.576 0.020 1 558 54 54 ILE C C 174.104 0.200 1 559 54 54 ILE CA C 57.022 0.060 1 560 54 54 ILE CB C 39.450 0.201 1 561 54 54 ILE CD1 C 16.691 0.200 1 562 54 54 ILE CG1 C 27.506 0.200 1 563 54 54 ILE CG2 C 21.857 0.200 1 564 54 54 ILE N N 118.744 0.099 1 565 55 55 ILE H H 8.627 0.016 1 566 55 55 ILE HA H 4.751 0.003 1 567 55 55 ILE HB H 1.333 0.008 1 568 55 55 ILE HD1 H 0.492 0.011 1 569 55 55 ILE HG12 H 1.262 0.013 1 570 55 55 ILE HG13 H 0.865 0.015 1 571 55 55 ILE HG2 H 0.737 0.010 1 572 55 55 ILE C C 175.102 0.200 1 573 55 55 ILE CA C 59.581 0.094 1 574 55 55 ILE CB C 41.423 0.056 1 575 55 55 ILE CD1 C 16.486 0.082 1 576 55 55 ILE CG1 C 28.681 0.063 1 577 55 55 ILE N N 124.218 0.065 1 578 56 56 MET H H 8.524 0.014 1 579 56 56 MET HA H 4.813 0.003 1 580 56 56 MET HB2 H 1.716 0.004 1 581 56 56 MET C C 173.703 0.200 1 582 56 56 MET CA C 53.365 0.170 1 583 56 56 MET CB C 37.932 0.114 1 584 56 56 MET CG C 32.637 0.200 1 585 56 56 MET N N 124.203 0.046 1 586 57 57 ALA H H 8.103 0.009 1 587 57 57 ALA HA H 4.787 0.002 1 588 57 57 ALA HB H 1.406 0.008 1 589 57 57 ALA C C 177.021 0.200 1 590 57 57 ALA CA C 50.542 0.102 1 591 57 57 ALA CB C 20.599 0.197 1 592 57 57 ALA N N 122.816 0.057 1 593 58 58 ALA H H 9.537 0.006 1 594 58 58 ALA HA H 4.011 0.009 1 595 58 58 ALA HB H 1.305 0.007 1 596 58 58 ALA C C 176.474 0.200 1 597 58 58 ALA CA C 53.760 0.065 1 598 58 58 ALA CB C 20.328 0.129 1 599 58 58 ALA N N 122.747 0.030 1 600 59 59 ASP H H 7.940 0.006 1 601 59 59 ASP HA H 4.461 0.071 1 602 59 59 ASP HB2 H 3.118 0.041 1 603 59 59 ASP HB3 H 2.667 0.136 1 604 59 59 ASP C C 176.076 0.200 1 605 59 59 ASP CA C 52.360 0.154 1 606 59 59 ASP CB C 38.911 0.192 1 607 59 59 ASP N N 113.534 0.038 1 608 60 60 CYS H H 6.990 0.009 1 609 60 60 CYS HA H 3.936 0.009 1 610 60 60 CYS HB2 H 2.963 0.008 1 611 60 60 CYS HB3 H 2.666 0.011 1 612 60 60 CYS C C 173.062 0.200 1 613 60 60 CYS CA C 60.422 0.031 1 614 60 60 CYS CB C 28.140 0.054 1 615 60 60 CYS N N 118.422 0.052 1 616 61 61 GLU H H 8.242 0.006 1 617 61 61 GLU HA H 4.352 0.020 1 618 61 61 GLU HB2 H 1.872 0.020 1 619 61 61 GLU HB3 H 1.836 0.020 1 620 61 61 GLU HG2 H 2.126 0.020 2 621 61 61 GLU HG3 H 2.126 0.020 2 622 61 61 GLU CA C 52.118 0.149 1 623 61 61 GLU CB C 32.742 0.050 1 624 61 61 GLU CG C 39.145 0.200 1 625 61 61 GLU N N 130.137 0.063 1 626 62 62 PRO HA H 4.964 0.011 1 627 62 62 PRO HB2 H 2.420 0.009 2 628 62 62 PRO HB3 H 2.420 0.009 2 629 62 62 PRO HD2 H 3.557 0.028 1 630 62 62 PRO HD3 H 3.518 0.011 1 631 62 62 PRO HG2 H 1.999 0.012 2 632 62 62 PRO HG3 H 1.999 0.012 2 633 62 62 PRO C C 177.653 0.200 1 634 62 62 PRO CA C 63.053 0.293 1 635 62 62 PRO CB C 33.694 0.052 1 636 62 62 PRO CD C 51.440 0.200 1 637 62 62 PRO CG C 25.181 0.002 1 638 63 63 ILE H H 8.949 0.007 1 639 63 63 ILE HA H 3.919 0.015 1 640 63 63 ILE HB H 1.959 0.010 1 641 63 63 ILE HD1 H 0.910 0.011 1 642 63 63 ILE HG12 H 1.465 0.009 1 643 63 63 ILE HG13 H 1.209 0.006 1 644 63 63 ILE HG2 H 0.836 0.003 1 645 63 63 ILE C C 176.525 0.200 1 646 63 63 ILE CA C 62.114 0.524 1 647 63 63 ILE CB C 38.465 0.049 1 648 63 63 ILE CD1 C 14.478 0.048 1 649 63 63 ILE CG1 C 29.933 0.047 1 650 63 63 ILE CG2 C 17.961 0.201 1 651 63 63 ILE N N 124.908 0.061 1 652 64 64 GLU H H 8.953 0.008 1 653 64 64 GLU HA H 3.741 0.013 1 654 64 64 GLU HB2 H 1.984 0.005 2 655 64 64 GLU HB3 H 1.984 0.005 2 656 64 64 GLU HG2 H 2.185 0.012 2 657 64 64 GLU HG3 H 2.185 0.012 2 658 64 64 GLU C C 178.312 0.200 1 659 64 64 GLU CA C 61.009 0.134 1 660 64 64 GLU CB C 28.852 0.038 1 661 64 64 GLU CG C 38.524 0.018 1 662 64 64 GLU N N 119.499 0.026 1 663 65 65 ILE H H 7.151 0.007 1 664 65 65 ILE HA H 4.027 0.009 1 665 65 65 ILE HB H 1.844 0.007 1 666 65 65 ILE HD1 H 0.532 0.005 1 667 65 65 ILE HG12 H 1.378 0.007 1 668 65 65 ILE HG13 H 0.861 0.000 1 669 65 65 ILE HG2 H 0.820 0.026 1 670 65 65 ILE C C 177.369 0.200 1 671 65 65 ILE CA C 64.198 0.173 1 672 65 65 ILE CB C 38.310 0.053 1 673 65 65 ILE CD1 C 17.567 0.066 1 674 65 65 ILE CG1 C 27.311 0.033 1 675 65 65 ILE CG2 C 21.088 0.065 1 676 65 65 ILE N N 115.087 0.055 1 677 66 66 LEU H H 7.900 0.008 1 678 66 66 LEU HA H 4.566 0.010 1 679 66 66 LEU HB2 H 1.863 0.011 1 680 66 66 LEU HB3 H 1.681 0.016 1 681 66 66 LEU HD1 H 0.775 0.020 1 682 66 66 LEU HD2 H 0.748 0.020 1 683 66 66 LEU HG H 1.087 0.009 1 684 66 66 LEU C C 178.928 0.200 1 685 66 66 LEU CA C 54.323 0.143 1 686 66 66 LEU CB C 43.945 0.090 1 687 66 66 LEU CD1 C 24.513 0.003 2 688 66 66 LEU CD2 C 24.513 0.003 2 689 66 66 LEU CG C 26.878 0.092 1 690 66 66 LEU N N 115.047 0.042 1 691 67 67 LEU H H 7.035 0.009 1 692 67 67 LEU HA H 3.793 0.008 1 693 67 67 LEU HB2 H 1.804 0.012 1 694 67 67 LEU HB3 H 1.702 0.002 1 695 67 67 LEU HD1 H 0.761 0.020 1 696 67 67 LEU HD2 H 0.761 0.020 1 697 67 67 LEU HG H 0.894 0.003 1 698 67 67 LEU C C 177.289 0.200 1 699 67 67 LEU CA C 58.145 0.121 1 700 67 67 LEU CB C 40.436 0.128 1 701 67 67 LEU CD1 C 22.854 0.200 2 702 67 67 LEU CD2 C 22.854 0.200 2 703 67 67 LEU CG C 26.262 0.083 1 704 67 67 LEU N N 115.525 0.050 1 705 68 68 HIS H H 8.629 0.013 1 706 68 68 HIS HA H 4.476 0.006 1 707 68 68 HIS HB2 H 3.075 0.017 1 708 68 68 HIS HB3 H 2.923 0.015 1 709 68 68 HIS C C 175.797 0.200 1 710 68 68 HIS CA C 58.031 0.156 1 711 68 68 HIS CB C 29.300 0.236 1 712 68 68 HIS N N 116.939 0.062 1 713 69 69 LEU H H 7.597 0.012 1 714 69 69 LEU HA H 3.799 0.020 1 715 69 69 LEU CA C 59.177 0.089 1 716 69 69 LEU CB C 39.369 0.200 1 717 69 69 LEU N N 122.355 0.060 1 718 70 70 PRO HA H 2.702 0.006 1 719 70 70 PRO HB2 H 1.787 0.009 1 720 70 70 PRO HB3 H 1.373 0.008 1 721 70 70 PRO HG2 H 1.922 0.020 2 722 70 70 PRO HG3 H 1.922 0.020 2 723 70 70 PRO C C 177.134 0.200 1 724 70 70 PRO CA C 66.207 0.125 1 725 70 70 PRO CB C 31.509 0.031 1 726 70 70 PRO CD C 49.826 0.200 1 727 71 71 LEU H H 6.005 0.015 1 728 71 71 LEU HA H 3.909 0.017 1 729 71 71 LEU HB2 H 1.636 0.010 1 730 71 71 LEU HB3 H 1.505 0.013 1 731 71 71 LEU HD1 H 0.864 0.007 1 732 71 71 LEU HD2 H 0.519 0.016 1 733 71 71 LEU HG H 1.727 0.031 1 734 71 71 LEU C C 175.749 0.200 1 735 71 71 LEU CA C 57.532 0.065 1 736 71 71 LEU CB C 41.537 0.081 1 737 71 71 LEU CD1 C 25.459 0.001 1 738 71 71 LEU CD2 C 23.455 0.025 1 739 71 71 LEU CG C 27.075 0.066 1 740 71 71 LEU N N 112.766 0.108 1 741 72 72 LEU H H 7.513 0.012 1 742 72 72 LEU HA H 4.169 0.006 1 743 72 72 LEU HB2 H 1.637 0.006 1 744 72 72 LEU HB3 H 1.534 0.038 1 745 72 72 LEU HD1 H 0.928 0.021 1 746 72 72 LEU HD2 H 0.851 0.010 1 747 72 72 LEU HG H 0.919 0.038 1 748 72 72 LEU C C 179.285 0.200 1 749 72 72 LEU CA C 57.487 0.043 1 750 72 72 LEU CB C 42.598 0.051 1 751 72 72 LEU CD1 C 24.390 0.097 2 752 72 72 LEU CD2 C 24.390 0.097 2 753 72 72 LEU CG C 25.894 0.086 1 754 72 72 LEU N N 121.672 0.080 1 755 73 73 CYS H H 8.523 0.013 1 756 73 73 CYS HA H 4.686 0.006 1 757 73 73 CYS HB2 H 1.705 0.055 1 758 73 73 CYS HB3 H 1.543 0.005 1 759 73 73 CYS C C 178.172 0.200 1 760 73 73 CYS CA C 65.270 0.095 1 761 73 73 CYS CB C 27.147 0.062 1 762 73 73 CYS N N 116.954 0.089 1 763 74 74 GLU H H 8.114 0.026 1 764 74 74 GLU HA H 4.171 0.007 1 765 74 74 GLU HB2 H 2.112 0.006 1 766 74 74 GLU HB3 H 1.891 0.092 1 767 74 74 GLU HG2 H 2.683 0.003 1 768 74 74 GLU HG3 H 2.466 0.003 1 769 74 74 GLU C C 175.413 0.200 1 770 74 74 GLU CA C 59.488 0.098 1 771 74 74 GLU CB C 29.075 0.026 1 772 74 74 GLU CG C 37.050 0.079 1 773 74 74 GLU N N 119.115 0.252 1 774 75 75 ASP H H 7.718 0.008 1 775 75 75 ASP HA H 4.376 0.004 1 776 75 75 ASP HB2 H 2.838 0.017 1 777 75 75 ASP HB3 H 2.735 0.013 1 778 75 75 ASP C C 177.942 0.200 1 779 75 75 ASP CA C 57.375 0.064 1 780 75 75 ASP CB C 41.610 0.114 1 781 75 75 ASP N N 119.740 0.033 1 782 76 76 LYS H H 7.734 0.005 1 783 76 76 LYS HA H 4.279 0.009 1 784 76 76 LYS HB2 H 2.127 0.022 1 785 76 76 LYS HB3 H 1.615 0.012 1 786 76 76 LYS HD2 H 1.535 0.004 1 787 76 76 LYS HD3 H 1.453 0.009 1 788 76 76 LYS HE2 H 2.898 0.004 2 789 76 76 LYS HE3 H 2.898 0.004 2 790 76 76 LYS HG2 H 1.314 0.016 2 791 76 76 LYS HG3 H 1.314 0.016 2 792 76 76 LYS C C 179.069 0.200 1 793 76 76 LYS CA C 54.644 0.085 1 794 76 76 LYS CB C 32.568 0.112 1 795 76 76 LYS CD C 28.167 0.109 1 796 76 76 LYS CE C 42.795 0.012 1 797 76 76 LYS CG C 24.859 0.100 1 798 76 76 LYS N N 114.884 0.075 1 799 77 77 ASN H H 7.924 0.010 1 800 77 77 ASN HA H 4.340 0.008 1 801 77 77 ASN HB2 H 3.115 0.007 1 802 77 77 ASN HB3 H 2.742 0.012 1 803 77 77 ASN HD21 H 7.461 0.004 1 804 77 77 ASN HD22 H 6.757 0.011 1 805 77 77 ASN C C 174.013 0.200 1 806 77 77 ASN CA C 54.519 0.049 1 807 77 77 ASN CB C 37.558 0.336 1 808 77 77 ASN N N 117.853 0.057 1 809 77 77 ASN ND2 N 111.917 0.298 1 810 78 78 VAL H H 8.379 0.006 1 811 78 78 VAL HA H 4.171 0.000 1 812 78 78 VAL HB H 2.181 0.012 1 813 78 78 VAL HG1 H 0.792 0.044 1 814 78 78 VAL HG2 H 0.735 0.019 1 815 78 78 VAL CA C 59.388 0.200 1 816 78 78 VAL CB C 35.791 0.025 1 817 78 78 VAL CG1 C 19.309 0.001 1 818 78 78 VAL CG2 C 20.252 0.003 1 819 78 78 VAL N N 121.654 0.049 1 820 79 79 PRO HA H 4.261 0.014 1 821 79 79 PRO HB2 H 2.096 0.016 1 822 79 79 PRO HB3 H 1.596 0.007 1 823 79 79 PRO HD2 H 3.743 0.020 1 824 79 79 PRO HD3 H 3.534 0.013 1 825 79 79 PRO HG2 H 2.048 0.025 1 826 79 79 PRO HG3 H 1.821 0.008 1 827 79 79 PRO C C 173.231 0.200 1 828 79 79 PRO CA C 62.938 0.159 1 829 79 79 PRO CB C 32.530 0.084 1 830 79 79 PRO CD C 45.781 0.009 1 831 79 79 PRO CG C 27.779 0.113 1 832 80 80 TYR H H 6.285 0.029 1 833 80 80 TYR HA H 5.724 0.007 1 834 80 80 TYR HB2 H 3.237 0.051 1 835 80 80 TYR HB3 H 2.227 0.015 1 836 80 80 TYR HD1 H 6.951 0.020 3 837 80 80 TYR HE1 H 6.986 0.020 3 838 80 80 TYR C C 171.016 0.200 1 839 80 80 TYR CA C 54.163 0.095 1 840 80 80 TYR CB C 41.539 0.162 1 841 80 80 TYR CD1 C 129.136 0.200 3 842 80 80 TYR CE1 C 117.516 0.200 3 843 80 80 TYR N N 113.661 0.038 1 844 81 81 VAL H H 7.843 0.012 1 845 81 81 VAL HA H 4.189 0.010 1 846 81 81 VAL HB H 1.902 0.010 1 847 81 81 VAL HG1 H 0.877 0.006 1 848 81 81 VAL HG2 H 0.708 0.001 1 849 81 81 VAL C C 176.499 0.200 1 850 81 81 VAL CA C 60.030 0.128 1 851 81 81 VAL CB C 35.502 0.078 1 852 81 81 VAL CG1 C 22.550 0.199 2 853 81 81 VAL CG2 C 22.550 0.199 2 854 81 81 VAL N N 113.253 0.076 1 855 82 82 PHE H H 8.525 0.013 1 856 82 82 PHE HA H 5.651 0.008 1 857 82 82 PHE HB2 H 2.899 0.020 1 858 82 82 PHE HB3 H 2.457 0.020 1 859 82 82 PHE HD1 H 7.167 0.020 3 860 82 82 PHE HE1 H 6.995 0.020 3 861 82 82 PHE C C 175.955 0.200 1 862 82 82 PHE CA C 56.082 0.088 1 863 82 82 PHE CB C 40.496 0.281 1 864 82 82 PHE CD1 C 130.288 0.200 3 865 82 82 PHE CE1 C 129.652 0.200 3 866 82 82 PHE N N 121.973 0.113 1 867 83 83 VAL H H 9.085 0.006 1 868 83 83 VAL HA H 4.217 0.020 1 869 83 83 VAL HB H 2.123 0.010 1 870 83 83 VAL HG1 H 0.803 0.013 1 871 83 83 VAL HG2 H 0.719 0.008 1 872 83 83 VAL CA C 57.562 0.200 1 873 83 83 VAL CB C 31.112 0.105 1 874 83 83 VAL CG1 C 18.239 0.200 1 875 83 83 VAL CG2 C 18.378 0.111 1 876 83 83 VAL N N 113.032 0.044 1 877 84 84 PRO HA H 4.111 0.007 1 878 84 84 PRO HB2 H 2.322 0.009 1 879 84 84 PRO HB3 H 1.781 0.012 1 880 84 84 PRO HD2 H 3.712 0.015 1 881 84 84 PRO HD3 H 3.543 0.008 1 882 84 84 PRO HG2 H 2.035 0.020 1 883 84 84 PRO HG3 H 1.933 0.009 1 884 84 84 PRO C C 176.904 0.200 1 885 84 84 PRO CA C 66.379 0.102 1 886 84 84 PRO CB C 32.839 0.943 1 887 84 84 PRO CD C 51.911 0.030 1 888 84 84 PRO CG C 27.832 0.072 1 889 85 85 SER H H 8.083 0.005 1 890 85 85 SER HA H 4.436 0.022 1 891 85 85 SER HB2 H 3.829 0.012 2 892 85 85 SER HB3 H 3.829 0.012 2 893 85 85 SER C C 176.290 0.200 1 894 85 85 SER CA C 54.680 0.057 1 895 85 85 SER CB C 64.379 0.156 1 896 85 85 SER N N 106.562 0.073 1 897 86 86 ARG HA H 4.418 0.002 1 898 86 86 ARG HB2 H 1.455 0.020 2 899 86 86 ARG HB3 H 1.455 0.020 2 900 86 86 ARG HD2 H 2.822 0.004 2 901 86 86 ARG HD3 H 2.822 0.004 2 902 86 86 ARG C C 178.807 0.200 1 903 86 86 ARG CA C 57.607 0.113 1 904 86 86 ARG CB C 28.930 0.004 1 905 86 86 ARG CD C 43.408 0.002 1 906 87 87 VAL H H 8.498 0.009 1 907 87 87 VAL HA H 3.532 0.012 1 908 87 87 VAL HB H 1.698 0.007 1 909 87 87 VAL HG1 H 0.963 0.009 1 910 87 87 VAL HG2 H 0.794 0.005 1 911 87 87 VAL C C 178.411 0.200 1 912 87 87 VAL CA C 67.068 0.109 1 913 87 87 VAL CB C 31.753 0.023 1 914 87 87 VAL CG1 C 23.581 0.111 1 915 87 87 VAL CG2 C 23.631 0.200 1 916 87 87 VAL N N 126.439 0.048 1 917 88 88 ALA H H 7.979 0.006 1 918 88 88 ALA HA H 4.306 0.020 1 919 88 88 ALA HB H 1.380 0.005 1 920 88 88 ALA C C 180.863 0.200 1 921 88 88 ALA CA C 54.715 0.054 1 922 88 88 ALA CB C 18.924 0.156 1 923 88 88 ALA N N 124.061 0.081 1 924 89 89 LEU H H 8.467 0.006 1 925 89 89 LEU HA H 4.077 0.023 1 926 89 89 LEU HB2 H 2.256 0.015 1 927 89 89 LEU HB3 H 1.096 0.017 1 928 89 89 LEU HD1 H 0.639 0.009 1 929 89 89 LEU HD2 H 0.397 0.010 1 930 89 89 LEU HG H 1.160 0.005 1 931 89 89 LEU C C 178.742 0.200 1 932 89 89 LEU CA C 57.765 0.098 1 933 89 89 LEU CB C 40.858 0.079 1 934 89 89 LEU CD1 C 24.670 0.123 1 935 89 89 LEU CD2 C 23.036 0.107 1 936 89 89 LEU CG C 27.380 0.102 1 937 89 89 LEU N N 119.520 0.048 1 938 90 90 GLY H H 8.192 0.006 1 939 90 90 GLY HA2 H 4.221 0.008 1 940 90 90 GLY HA3 H 3.473 0.003 1 941 90 90 GLY C C 179.840 0.200 1 942 90 90 GLY CA C 48.449 0.083 1 943 90 90 GLY N N 107.792 0.045 1 944 91 91 ARG H H 7.758 0.004 1 945 91 91 ARG HA H 4.173 0.008 1 946 91 91 ARG HB2 H 1.844 0.008 2 947 91 91 ARG HB3 H 1.844 0.008 2 948 91 91 ARG HD2 H 3.120 0.020 2 949 91 91 ARG HD3 H 3.120 0.020 2 950 91 91 ARG HG2 H 1.707 0.045 1 951 91 91 ARG HG3 H 1.579 0.019 1 952 91 91 ARG C C 181.336 0.200 1 953 91 91 ARG CA C 59.144 0.039 1 954 91 91 ARG CB C 29.666 0.088 1 955 91 91 ARG CD C 43.399 0.001 1 956 91 91 ARG CG C 27.543 0.067 1 957 91 91 ARG N N 120.422 0.036 1 958 92 92 ALA H H 7.921 0.007 1 959 92 92 ALA HA H 4.113 0.008 1 960 92 92 ALA HB H 1.568 0.009 1 961 92 92 ALA C C 177.776 0.200 1 962 92 92 ALA CA C 55.272 0.047 1 963 92 92 ALA CB C 19.378 0.145 1 964 92 92 ALA N N 123.672 0.054 1 965 93 93 CYS H H 7.542 0.006 1 966 93 93 CYS HA H 3.856 0.006 1 967 93 93 CYS HB2 H 3.270 0.004 1 968 93 93 CYS HB3 H 2.648 0.005 1 969 93 93 CYS C C 174.120 0.200 1 970 93 93 CYS CA C 60.832 0.031 1 971 93 93 CYS CB C 27.829 0.067 1 972 93 93 CYS N N 111.523 0.042 1 973 94 94 GLY H H 7.840 0.005 1 974 94 94 GLY HA2 H 4.021 0.004 1 975 94 94 GLY HA3 H 3.755 0.007 1 976 94 94 GLY C C 174.779 0.200 1 977 94 94 GLY CA C 45.732 0.063 1 978 94 94 GLY N N 106.875 0.033 1 979 95 95 VAL H H 7.585 0.005 1 980 95 95 VAL HA H 4.759 0.020 1 981 95 95 VAL HB H 2.186 0.020 1 982 95 95 VAL HG1 H 0.707 0.020 1 983 95 95 VAL HG2 H 0.739 0.020 1 984 95 95 VAL C C 177.510 0.200 1 985 95 95 VAL CA C 59.034 0.122 1 986 95 95 VAL CB C 34.938 0.067 1 987 95 95 VAL CG1 C 22.336 0.020 1 988 95 95 VAL CG2 C 21.486 0.059 1 989 95 95 VAL N N 111.533 0.026 1 990 96 96 SER H H 8.420 0.035 1 991 96 96 SER HA H 4.407 0.002 1 992 96 96 SER HB2 H 3.883 0.007 1 993 96 96 SER HB3 H 3.840 0.018 1 994 96 96 SER C C 173.691 0.200 1 995 96 96 SER CA C 57.429 0.137 1 996 96 96 SER CB C 62.974 0.240 1 997 96 96 SER N N 116.267 0.040 1 998 97 97 ARG H H 7.036 0.006 1 999 97 97 ARG HA H 4.165 0.003 1 1000 97 97 ARG HB2 H 1.838 0.003 2 1001 97 97 ARG HB3 H 1.838 0.003 2 1002 97 97 ARG HD2 H 3.114 0.004 2 1003 97 97 ARG HD3 H 3.114 0.004 2 1004 97 97 ARG HG2 H 1.665 0.003 1 1005 97 97 ARG HG3 H 1.560 0.001 1 1006 97 97 ARG CA C 52.785 0.200 1 1007 97 97 ARG CB C 30.055 0.232 1 1008 97 97 ARG CD C 43.266 0.116 1 1009 97 97 ARG CG C 27.112 0.026 1 1010 97 97 ARG N N 118.382 0.054 1 1011 98 98 PRO HA H 4.250 0.031 1 1012 98 98 PRO HB2 H 1.621 0.005 2 1013 98 98 PRO HB3 H 1.621 0.005 2 1014 98 98 PRO C C 175.737 0.200 1 1015 98 98 PRO CA C 62.735 0.252 1 1016 98 98 PRO CB C 32.370 0.070 1 1017 98 98 PRO CG C 27.769 0.200 1 1018 99 99 VAL H H 7.547 0.008 1 1019 99 99 VAL HA H 4.388 0.011 1 1020 99 99 VAL HB H 1.294 0.007 1 1021 99 99 VAL HG1 H 0.862 0.012 2 1022 99 99 VAL HG2 H 0.862 0.012 2 1023 99 99 VAL C C 174.592 0.200 1 1024 99 99 VAL CA C 61.240 0.125 1 1025 99 99 VAL CB C 36.527 0.056 1 1026 99 99 VAL CG1 C 23.770 0.001 2 1027 99 99 VAL CG2 C 23.770 0.001 2 1028 99 99 VAL N N 122.312 0.050 1 1029 100 100 ILE H H 8.442 0.006 1 1030 100 100 ILE HA H 4.450 0.014 1 1031 100 100 ILE HB H 2.162 0.028 1 1032 100 100 ILE HD1 H 0.984 0.008 1 1033 100 100 ILE HG12 H 1.303 0.009 1 1034 100 100 ILE HG13 H 1.303 0.009 1 1035 100 100 ILE HG2 H 0.913 0.008 1 1036 100 100 ILE C C 174.901 0.200 1 1037 100 100 ILE CA C 61.224 0.137 1 1038 100 100 ILE CB C 39.490 0.568 1 1039 100 100 ILE CD1 C 15.061 0.001 1 1040 100 100 ILE CG1 C 25.956 0.026 1 1041 100 100 ILE CG2 C 19.736 0.060 1 1042 100 100 ILE N N 114.644 0.041 1 1043 101 101 ALA H H 6.999 0.007 1 1044 101 101 ALA HA H 5.120 0.006 1 1045 101 101 ALA HB H 0.864 0.010 1 1046 101 101 ALA C C 174.098 0.200 1 1047 101 101 ALA CA C 50.826 0.079 1 1048 101 101 ALA CB C 21.150 0.120 1 1049 101 101 ALA N N 118.992 0.043 1 1050 102 102 ALA H H 9.387 0.008 1 1051 102 102 ALA HA H 4.836 0.005 1 1052 102 102 ALA HB H 1.092 0.008 1 1053 102 102 ALA C C 174.087 0.200 1 1054 102 102 ALA CA C 50.844 0.113 1 1055 102 102 ALA CB C 22.498 0.122 1 1056 102 102 ALA N N 121.695 0.055 1 1057 103 103 SER H H 8.739 0.007 1 1058 103 103 SER HA H 4.952 0.012 1 1059 103 103 SER HB2 H 3.413 0.006 1 1060 103 103 SER HB3 H 3.125 0.041 1 1061 103 103 SER C C 174.144 0.200 1 1062 103 103 SER CA C 54.554 0.102 1 1063 103 103 SER CB C 66.112 0.183 1 1064 103 103 SER N N 113.021 0.046 1 1065 104 104 ILE H H 7.438 0.008 1 1066 104 104 ILE HA H 4.691 0.012 1 1067 104 104 ILE HB H 0.920 0.008 1 1068 104 104 ILE HD1 H 0.399 0.010 1 1069 104 104 ILE HG12 H 0.822 0.020 1 1070 104 104 ILE HG13 H 0.703 0.020 1 1071 104 104 ILE HG2 H 0.688 0.001 1 1072 104 104 ILE C C 175.975 0.200 1 1073 104 104 ILE CA C 59.340 0.130 1 1074 104 104 ILE CB C 36.786 0.142 1 1075 104 104 ILE CD1 C 12.983 0.200 1 1076 104 104 ILE CG1 C 28.029 0.029 1 1077 104 104 ILE CG2 C 17.721 0.200 1 1078 104 104 ILE N N 128.916 0.047 1 1079 105 105 THR H H 8.079 0.010 1 1080 105 105 THR HA H 5.249 0.017 1 1081 105 105 THR HB H 4.360 0.006 1 1082 105 105 THR HG2 H 0.904 0.004 1 1083 105 105 THR C C 174.548 0.200 1 1084 105 105 THR CA C 60.437 0.095 1 1085 105 105 THR CB C 70.333 0.142 1 1086 105 105 THR CG2 C 20.322 1.342 1 1087 105 105 THR N N 118.394 0.082 1 1088 106 106 THR H H 8.162 0.007 1 1089 106 106 THR HA H 4.086 0.010 1 1090 106 106 THR HB H 3.844 0.010 1 1091 106 106 THR HG2 H 1.072 0.011 1 1092 106 106 THR C C 176.456 0.200 1 1093 106 106 THR CA C 62.550 0.137 1 1094 106 106 THR CB C 70.294 0.115 1 1095 106 106 THR CG2 C 21.430 0.182 1 1096 106 106 THR N N 113.498 0.035 1 1097 107 107 ASN H H 8.651 0.007 1 1098 107 107 ASN HA H 4.559 0.007 1 1099 107 107 ASN HB2 H 3.035 0.021 1 1100 107 107 ASN HB3 H 2.561 0.033 1 1101 107 107 ASN C C 176.202 0.200 1 1102 107 107 ASN CA C 54.081 0.044 1 1103 107 107 ASN CB C 38.209 0.085 1 1104 107 107 ASN N N 121.312 0.068 1 1105 108 108 ASP H H 9.391 0.004 1 1106 108 108 ASP HA H 4.352 0.008 1 1107 108 108 ASP HB2 H 2.630 0.008 2 1108 108 108 ASP HB3 H 2.630 0.008 2 1109 108 108 ASP C C 175.591 0.200 1 1110 108 108 ASP CA C 56.986 0.078 1 1111 108 108 ASP CB C 40.513 0.143 1 1112 108 108 ASP N N 128.818 0.037 1 1113 109 109 ALA H H 7.762 0.007 1 1114 109 109 ALA HA H 4.056 0.197 1 1115 109 109 ALA HB H 1.448 0.051 1 1116 109 109 ALA C C 177.294 0.200 1 1117 109 109 ALA CA C 51.057 0.081 1 1118 109 109 ALA CB C 19.120 0.101 1 1119 109 109 ALA N N 120.047 0.066 1 1120 110 110 SER H H 7.191 0.009 1 1121 110 110 SER HA H 4.076 0.010 1 1122 110 110 SER HB2 H 3.652 0.011 2 1123 110 110 SER HB3 H 3.652 0.011 2 1124 110 110 SER C C 177.177 0.200 1 1125 110 110 SER CA C 58.300 0.093 1 1126 110 110 SER CB C 63.769 0.091 1 1127 110 110 SER N N 113.034 0.058 1 1128 111 111 ALA H H 9.244 0.006 1 1129 111 111 ALA HA H 4.288 0.010 1 1130 111 111 ALA HB H 1.471 0.007 1 1131 111 111 ALA C C 179.191 0.200 1 1132 111 111 ALA CA C 54.175 0.051 1 1133 111 111 ALA CB C 19.377 0.129 1 1134 111 111 ALA N N 130.813 0.048 1 1135 112 112 ILE H H 7.869 0.007 1 1136 112 112 ILE HA H 4.930 0.019 1 1137 112 112 ILE HB H 2.136 0.007 1 1138 112 112 ILE HD1 H 0.589 0.010 1 1139 112 112 ILE HG12 H 0.896 0.005 1 1140 112 112 ILE HG13 H 0.779 0.002 1 1141 112 112 ILE HG2 H 0.722 0.009 1 1142 112 112 ILE C C 175.737 0.200 1 1143 112 112 ILE CA C 60.609 0.163 1 1144 112 112 ILE CB C 38.160 0.050 1 1145 112 112 ILE CD1 C 14.540 0.034 1 1146 112 112 ILE CG1 C 25.920 0.200 1 1147 112 112 ILE CG2 C 17.480 0.088 1 1148 112 112 ILE N N 108.852 0.048 1 1149 113 113 LYS H H 7.131 0.012 1 1150 113 113 LYS HA H 3.751 0.007 1 1151 113 113 LYS HB2 H 1.787 0.013 1 1152 113 113 LYS HB3 H 1.678 0.016 1 1153 113 113 LYS HD2 H 1.458 0.007 1 1154 113 113 LYS HD3 H 1.193 0.002 1 1155 113 113 LYS HE2 H 2.918 0.003 1 1156 113 113 LYS HE3 H 2.743 0.012 1 1157 113 113 LYS HG2 H 0.965 0.007 1 1158 113 113 LYS HG3 H 0.798 0.004 1 1159 113 113 LYS C C 177.756 0.200 1 1160 113 113 LYS CA C 60.813 0.137 1 1161 113 113 LYS CB C 32.718 0.082 1 1162 113 113 LYS CD C 29.865 0.004 1 1163 113 113 LYS CE C 42.180 0.013 1 1164 113 113 LYS CG C 24.703 0.075 1 1165 113 113 LYS N N 123.153 0.056 1 1166 114 114 THR H H 8.468 0.007 1 1167 114 114 THR HA H 3.798 0.003 1 1168 114 114 THR HB H 4.078 0.003 1 1169 114 114 THR HG2 H 1.176 0.016 1 1170 114 114 THR C C 177.129 0.200 1 1171 114 114 THR CA C 66.560 0.099 1 1172 114 114 THR CB C 68.388 0.174 1 1173 114 114 THR CG2 C 19.140 0.235 1 1174 114 114 THR N N 111.816 0.047 1 1175 115 115 GLN H H 8.028 0.008 1 1176 115 115 GLN HA H 4.109 0.039 1 1177 115 115 GLN HB2 H 2.068 0.014 1 1178 115 115 GLN HB3 H 1.985 0.011 1 1179 115 115 GLN HE21 H 7.513 0.006 1 1180 115 115 GLN HE22 H 6.876 0.006 1 1181 115 115 GLN HG2 H 2.494 0.026 1 1182 115 115 GLN HG3 H 2.359 0.010 1 1183 115 115 GLN C C 179.373 0.200 1 1184 115 115 GLN CA C 59.765 0.128 1 1185 115 115 GLN CB C 29.002 0.581 1 1186 115 115 GLN CG C 34.907 0.046 1 1187 115 115 GLN N N 123.336 0.045 1 1188 115 115 GLN NE2 N 110.429 0.239 1 1189 116 116 ILE H H 8.292 0.006 1 1190 116 116 ILE HA H 3.573 0.003 1 1191 116 116 ILE HB H 1.976 0.002 1 1192 116 116 ILE HD1 H 0.535 0.005 1 1193 116 116 ILE HG12 H 0.879 0.020 1 1194 116 116 ILE HG13 H 0.834 0.004 1 1195 116 116 ILE HG2 H 0.723 0.009 1 1196 116 116 ILE C C 177.884 0.200 1 1197 116 116 ILE CA C 66.389 0.098 1 1198 116 116 ILE CB C 38.014 0.069 1 1199 116 116 ILE CD1 C 16.625 0.200 1 1200 116 116 ILE CG1 C 30.527 0.200 1 1201 116 116 ILE CG2 C 18.928 0.221 1 1202 116 116 ILE N N 120.597 0.063 1 1203 117 117 TYR H H 8.758 0.006 1 1204 117 117 TYR HA H 4.144 0.009 1 1205 117 117 TYR HB2 H 3.106 0.014 2 1206 117 117 TYR HB3 H 3.106 0.014 2 1207 117 117 TYR HD1 H 7.071 0.020 3 1208 117 117 TYR HE1 H 7.181 0.020 3 1209 117 117 TYR HE2 H 7.128 0.020 3 1210 117 117 TYR C C 177.870 0.200 1 1211 117 117 TYR CA C 60.296 0.022 1 1212 117 117 TYR CB C 36.434 0.105 1 1213 117 117 TYR CD1 C 130.244 0.200 3 1214 117 117 TYR CE1 C 118.789 0.200 3 1215 117 117 TYR CE2 C 118.715 0.200 3 1216 117 117 TYR N N 119.776 0.069 1 1217 118 118 ALA H H 8.020 0.005 1 1218 118 118 ALA HA H 4.166 0.008 1 1219 118 118 ALA HB H 1.446 0.008 1 1220 118 118 ALA C C 180.994 0.200 1 1221 118 118 ALA CA C 55.093 0.051 1 1222 118 118 ALA CB C 18.158 0.114 1 1223 118 118 ALA N N 121.669 0.045 1 1224 119 119 VAL H H 7.425 0.005 1 1225 119 119 VAL HA H 3.488 0.009 1 1226 119 119 VAL HB H 1.937 0.008 1 1227 119 119 VAL HG1 H 0.877 0.010 1 1228 119 119 VAL HG2 H 0.508 0.009 1 1229 119 119 VAL C C 176.785 0.200 1 1230 119 119 VAL CA C 66.060 0.161 1 1231 119 119 VAL CB C 31.409 0.081 1 1232 119 119 VAL CG1 C 24.591 0.123 1 1233 119 119 VAL CG2 C 23.171 0.057 1 1234 119 119 VAL N N 117.352 0.048 1 1235 120 120 LYS H H 8.528 0.010 1 1236 120 120 LYS HA H 3.127 0.006 1 1237 120 120 LYS HB2 H 1.904 0.009 1 1238 120 120 LYS HB3 H 1.731 0.010 1 1239 120 120 LYS HD2 H 1.509 0.020 2 1240 120 120 LYS HD3 H 1.509 0.020 2 1241 120 120 LYS HE2 H 3.044 0.006 2 1242 120 120 LYS HE3 H 3.044 0.006 2 1243 120 120 LYS HG2 H 1.645 0.024 1 1244 120 120 LYS HG3 H 1.326 0.037 1 1245 120 120 LYS C C 175.759 0.200 1 1246 120 120 LYS CA C 61.012 0.156 1 1247 120 120 LYS CB C 33.142 0.058 1 1248 120 120 LYS CD C 30.622 0.200 1 1249 120 120 LYS CE C 41.614 0.249 1 1250 120 120 LYS CG C 26.019 0.022 1 1251 120 120 LYS N N 122.182 0.072 1 1252 121 121 ASP H H 7.980 0.007 1 1253 121 121 ASP HA H 4.249 0.007 1 1254 121 121 ASP HB2 H 2.622 0.007 1 1255 121 121 ASP HB3 H 2.559 0.005 1 1256 121 121 ASP C C 174.148 0.200 1 1257 121 121 ASP CA C 57.448 0.051 1 1258 121 121 ASP CB C 41.277 0.110 1 1259 121 121 ASP N N 117.066 0.083 1 1260 122 122 LYS H H 7.094 0.006 1 1261 122 122 LYS HA H 3.960 0.006 1 1262 122 122 LYS HB2 H 1.904 0.009 1 1263 122 122 LYS HB3 H 1.736 0.009 1 1264 122 122 LYS HD2 H 1.615 0.003 2 1265 122 122 LYS HD3 H 1.615 0.003 2 1266 122 122 LYS HE2 H 2.892 0.045 2 1267 122 122 LYS HE3 H 2.892 0.045 2 1268 122 122 LYS HG2 H 1.632 0.009 1 1269 122 122 LYS HG3 H 1.442 0.015 1 1270 122 122 LYS C C 180.153 0.200 1 1271 122 122 LYS CA C 59.414 0.130 1 1272 122 122 LYS CB C 33.002 0.054 1 1273 122 122 LYS CD C 29.331 0.031 1 1274 122 122 LYS CE C 42.394 0.077 1 1275 122 122 LYS CG C 25.912 0.279 1 1276 122 122 LYS N N 118.565 0.017 1 1277 123 123 ILE H H 8.163 0.007 1 1278 123 123 ILE HA H 3.339 0.007 1 1279 123 123 ILE HB H 1.485 0.011 1 1280 123 123 ILE HD1 H -0.106 0.008 1 1281 123 123 ILE HG12 H 0.375 0.014 1 1282 123 123 ILE HG13 H 0.375 0.014 1 1283 123 123 ILE HG2 H 0.503 0.010 1 1284 123 123 ILE C C 174.350 0.200 1 1285 123 123 ILE CA C 65.708 0.114 1 1286 123 123 ILE CB C 37.780 0.030 1 1287 123 123 ILE CD1 C 14.571 0.106 1 1288 123 123 ILE CG1 C 28.808 0.221 1 1289 123 123 ILE CG2 C 19.644 0.156 1 1290 123 123 ILE N N 120.670 0.096 1 1291 124 124 GLU H H 8.553 0.019 1 1292 124 124 GLU HA H 3.841 0.011 1 1293 124 124 GLU HB2 H 2.090 0.014 1 1294 124 124 GLU HB3 H 1.982 0.013 1 1295 124 124 GLU HG2 H 2.340 0.013 1 1296 124 124 GLU HG3 H 2.124 0.021 1 1297 124 124 GLU C C 175.925 0.200 1 1298 124 124 GLU CA C 60.166 0.015 1 1299 124 124 GLU CB C 29.359 0.043 1 1300 124 124 GLU CG C 37.606 0.106 1 1301 124 124 GLU N N 119.837 0.075 1 1302 125 125 THR H H 7.732 0.021 1 1303 125 125 THR HA H 3.863 0.014 1 1304 125 125 THR HB H 4.156 0.024 1 1305 125 125 THR HG2 H 1.202 0.010 1 1306 125 125 THR C C 179.139 0.200 1 1307 125 125 THR CA C 66.570 0.088 1 1308 125 125 THR CB C 68.768 0.095 1 1309 125 125 THR CG2 C 22.159 0.001 1 1310 125 125 THR N N 114.212 0.150 1 1311 126 126 LEU H H 7.510 0.006 1 1312 126 126 LEU HA H 4.025 0.043 1 1313 126 126 LEU HB2 H 1.728 0.010 1 1314 126 126 LEU HB3 H 1.557 0.010 1 1315 126 126 LEU HD1 H 0.784 0.010 1 1316 126 126 LEU HD2 H 0.785 0.011 1 1317 126 126 LEU HG H 1.647 0.013 1 1318 126 126 LEU C C 175.444 0.200 1 1319 126 126 LEU CA C 57.641 0.106 1 1320 126 126 LEU CB C 41.896 0.101 1 1321 126 126 LEU CD1 C 24.798 0.081 1 1322 126 126 LEU CD2 C 24.142 0.056 1 1323 126 126 LEU CG C 26.428 0.022 1 1324 126 126 LEU N N 121.777 0.054 1 1325 127 127 LEU H H 7.744 0.041 1 1326 127 127 LEU HA H 3.923 0.007 1 1327 127 127 LEU HB2 H 1.756 0.008 1 1328 127 127 LEU HB3 H 1.440 0.016 1 1329 127 127 LEU HD1 H 0.514 0.010 2 1330 127 127 LEU HD2 H 0.514 0.010 2 1331 127 127 LEU HG H 1.924 0.016 1 1332 127 127 LEU C C 178.933 0.200 1 1333 127 127 LEU CA C 57.372 0.095 1 1334 127 127 LEU CB C 42.218 0.061 1 1335 127 127 LEU CD1 C 24.042 0.055 2 1336 127 127 LEU CD2 C 24.042 0.055 2 1337 127 127 LEU CG C 25.873 0.081 1 1338 127 127 LEU N N 118.270 0.118 1 1339 128 128 ILE H H 7.664 0.037 1 1340 128 128 ILE HA H 3.833 0.008 1 1341 128 128 ILE HB H 1.908 0.008 1 1342 128 128 ILE HD1 H 0.798 0.005 1 1343 128 128 ILE HG12 H 1.609 0.010 1 1344 128 128 ILE HG13 H 1.129 0.008 1 1345 128 128 ILE HG2 H 0.862 0.015 1 1346 128 128 ILE C C 178.788 0.200 1 1347 128 128 ILE CA C 64.042 0.191 1 1348 128 128 ILE CB C 38.278 0.029 1 1349 128 128 ILE CD1 C 13.866 0.099 1 1350 128 128 ILE CG1 C 28.564 0.054 1 1351 128 128 ILE CG2 C 17.207 0.057 1 1352 128 128 ILE N N 119.197 0.225 1 1353 129 129 LEU H H 7.924 0.007 1 1354 129 129 LEU HA H 4.105 0.007 1 1355 129 129 LEU HB2 H 2.082 0.011 1 1356 129 129 LEU HB3 H 1.125 0.004 1 1357 129 129 LEU HD1 H 0.811 0.013 1 1358 129 129 LEU HD2 H 0.750 0.017 1 1359 129 129 LEU HG H 1.507 0.017 1 1360 129 129 LEU C C 179.172 0.200 1 1361 129 129 LEU CA C 57.211 0.152 1 1362 129 129 LEU CB C 42.358 0.262 1 1363 129 129 LEU CD1 C 23.265 0.065 1 1364 129 129 LEU CD2 C 23.265 0.065 1 1365 129 129 LEU CG C 26.871 0.270 1 1366 129 129 LEU N N 121.203 0.248 1 1367 130 130 GLU H H 8.045 0.007 1 1368 130 130 GLU HA H 4.163 0.008 1 1369 130 130 GLU HB2 H 2.061 0.032 1 1370 130 130 GLU HB3 H 1.915 0.010 1 1371 130 130 GLU HG2 H 2.664 0.028 1 1372 130 130 GLU HG3 H 2.450 0.045 1 1373 130 130 GLU C C 177.725 0.200 1 1374 130 130 GLU CA C 56.987 0.197 1 1375 130 130 GLU CB C 29.588 0.192 1 1376 130 130 GLU CG C 37.772 0.039 1 1377 130 130 GLU N N 118.510 0.109 1 1378 131 131 HIS H H 8.065 0.010 1 1379 131 131 HIS HA H 4.464 0.020 1 1380 131 131 HIS HB2 H 3.066 0.020 2 1381 131 131 HIS HB3 H 3.066 0.020 2 1382 131 131 HIS C C 179.689 0.200 1 1383 131 131 HIS CA C 56.893 0.200 1 1384 131 131 HIS CB C 29.175 0.200 1 1385 131 131 HIS N N 117.454 0.324 1 1386 132 132 HIS H H 8.214 0.020 1 1387 132 132 HIS C C 175.907 0.200 1 1388 132 132 HIS N N 118.542 0.083 1 1389 133 133 HIS H H 8.252 0.020 1 1390 133 133 HIS N N 117.966 0.200 1 stop_ save_