data_19954 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of Nrd1p CID - Trf4p NIM complex ; _BMRB_accession_number 19954 _BMRB_flat_file_name bmr19954.str _Entry_type original _Submission_date 2014-05-06 _Accession_date 2014-05-06 _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 Kabzinski Tomek . . 2 Stefl Richard . . 3 Kubicek Karel . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 789 "13C chemical shifts" 374 "15N chemical shifts" 152 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-08-11 original author . stop_ _Original_release_date 2014-08-11 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Molecular Basis for Coordinating Transcription Termination with Noncoding RNA Degradation' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25066235 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tudek Agnieszka . . 2 Porrua Odil . . 3 Kabzinski Tomasz . . 4 Lidschreiber Michael . . 5 Kubicek Karel . . 6 Fortova Andrea . . 7 Lacroute 'Fran ois' . . 8 Vanacova Stepanka . . 9 Cramer Patrick . . 10 Stefl Richard . . 11 Libri Domenico . . stop_ _Journal_abbreviation 'Mol. Cell' _Journal_volume 55 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 467 _Page_last 481 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Nrd1p CID - Trf4p NIM complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_2 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_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 18315.812 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 161 _Mol_residue_sequence ; MQQDDDFQNFVATLESFKDL KSGISGSRIKKLTTYALDHI DIESKIISLIIDYSRLCPDS HKLGSLYIIDSIGRAYLDET RSNSNSSSNKPGTCAHAINT LGEVIQELLSDAIAKSNQDH KEKIRMLLDIWDRSGLFQKS YLNAIRSKCFAMDLEHHHHH H ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLN 3 GLN 4 ASP 5 ASP 6 ASP 7 PHE 8 GLN 9 ASN 10 PHE 11 VAL 12 ALA 13 THR 14 LEU 15 GLU 16 SER 17 PHE 18 LYS 19 ASP 20 LEU 21 LYS 22 SER 23 GLY 24 ILE 25 SER 26 GLY 27 SER 28 ARG 29 ILE 30 LYS 31 LYS 32 LEU 33 THR 34 THR 35 TYR 36 ALA 37 LEU 38 ASP 39 HIS 40 ILE 41 ASP 42 ILE 43 GLU 44 SER 45 LYS 46 ILE 47 ILE 48 SER 49 LEU 50 ILE 51 ILE 52 ASP 53 TYR 54 SER 55 ARG 56 LEU 57 CYS 58 PRO 59 ASP 60 SER 61 HIS 62 LYS 63 LEU 64 GLY 65 SER 66 LEU 67 TYR 68 ILE 69 ILE 70 ASP 71 SER 72 ILE 73 GLY 74 ARG 75 ALA 76 TYR 77 LEU 78 ASP 79 GLU 80 THR 81 ARG 82 SER 83 ASN 84 SER 85 ASN 86 SER 87 SER 88 SER 89 ASN 90 LYS 91 PRO 92 GLY 93 THR 94 CYS 95 ALA 96 HIS 97 ALA 98 ILE 99 ASN 100 THR 101 LEU 102 GLY 103 GLU 104 VAL 105 ILE 106 GLN 107 GLU 108 LEU 109 LEU 110 SER 111 ASP 112 ALA 113 ILE 114 ALA 115 LYS 116 SER 117 ASN 118 GLN 119 ASP 120 HIS 121 LYS 122 GLU 123 LYS 124 ILE 125 ARG 126 MET 127 LEU 128 LEU 129 ASP 130 ILE 131 TRP 132 ASP 133 ARG 134 SER 135 GLY 136 LEU 137 PHE 138 GLN 139 LYS 140 SER 141 TYR 142 LEU 143 ASN 144 ALA 145 ILE 146 ARG 147 SER 148 LYS 149 CYS 150 PHE 151 ALA 152 MET 153 ASP 154 LEU 155 GLU 156 HIS 157 HIS 158 HIS 159 HIS 160 HIS 161 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-05 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 BMRB 17173 Nrd1_CID 100.00 161 100.00 100.00 1.69e-112 PDB 2LO6 "Structure Of Nrd1 Cid Bound To Phosphorylated Rnap Ii Ctd" 100.00 161 100.00 100.00 1.69e-112 PDB 2MOW "Structure Of Nrd1p Cid - Trf4p Nim Complex" 100.00 161 100.00 100.00 1.69e-112 PDB 3CLJ "Structure Of The Rna Polymerase Ii Ctd-Interacting Domain Of Nrd1" 96.89 157 98.72 98.72 2.09e-106 DBJ GAA25857 "K7_Nrd1p [Saccharomyces cerevisiae Kyokai no. 7]" 97.52 575 97.45 99.36 1.91e-103 EMBL CAA65493 "NRD1 [Saccharomyces cerevisiae]" 97.52 575 97.45 99.36 1.91e-103 EMBL CAA96158 "NRD1 [Saccharomyces cerevisiae]" 97.52 575 97.45 99.36 1.91e-103 EMBL CAY82359 "Nrd1p [Saccharomyces cerevisiae EC1118]" 97.52 575 97.45 99.36 1.91e-103 GB AAC49568 "Nrd1p [Saccharomyces cerevisiae]" 97.52 575 97.45 99.36 1.91e-103 GB AHY76857 "Nrd1p [Saccharomyces cerevisiae YJM993]" 97.52 575 97.45 99.36 1.91e-103 GB AJP41095 "Nrd1p [Saccharomyces cerevisiae YJM1078]" 97.52 575 97.45 99.36 1.81e-103 GB AJT01532 "Nrd1p [Saccharomyces cerevisiae YJM189]" 97.52 575 97.45 99.36 1.91e-103 GB AJT02278 "Nrd1p [Saccharomyces cerevisiae YJM195]" 97.52 575 97.45 99.36 1.91e-103 REF NP_014148 "Nrd1 complex RNA-binding subunit [Saccharomyces cerevisiae S288c]" 97.52 575 97.45 99.36 1.91e-103 SP P53617 "RecName: Full=Protein NRD1" 97.52 575 97.45 99.36 1.91e-103 TPG DAA10308 "TPA: Nrd1 complex RNA-binding subunit [Saccharomyces cerevisiae S288c]" 97.52 575 97.45 99.36 1.91e-103 stop_ save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_2 _Molecular_mass 1416.371 _Mol_thiol_state 'not present' _Details . _Residue_count 12 _Mol_residue_sequence DDDEDGYNPYTL loop_ _Residue_seq_code _Residue_label 1 ASP 2 ASP 3 ASP 4 GLU 5 ASP 6 GLY 7 TYR 8 ASN 9 PRO 10 TYR 11 THR 12 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 'baker's yeast' 4932 Eukaryota Fungi Saccharomyces cerevisiae $entity_2 '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 $entity_1 'recombinant technology' . . . . pET22b $entity_2 'chemical synthesis' . . . . . 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 $entity_2 1.5 mM 'natural abundance' $entity_1 1 mM '[U-99% 13C; U-99% 15N]' 'sodium chloride' 100 mM 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 950 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _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_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_F1-13C/15N-filtered_NOESY-[13C,1H]-HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D F1-13C/15N-filtered NOESY-[13C,1H]-HSQC' _Sample_label $sample_1 save_ save_2D_F1,_F2-13C/15N-filtered_[1H,1H]-NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D F1, F2-13C/15N-filtered [1H,1H]-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 temperature 293.15 . K pH 8.0 . pH pressure 1 . atm 'ionic strength' 0.1 . M 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 water H 1 protons ppm 4.7 internal direct . . . 1 water C 13 'methyl carbon' ppm 4.7 internal direct . . . 1 water N 15 nitrogen ppm 4.7 internal direct . . . 1 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 '3D HNCA' '3D HN(CO)CA' '3D HBHA(CO)NH' '3D 1H-15N NOESY' '3D 1H-13C 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 entity_1 _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 GLN HA H 4.699 0.007 . 2 3 3 GLN HE21 H 6.941 0.003 . 3 3 3 GLN HE22 H 7.570 0.001 . 4 3 3 GLN NE2 N 111.512 0.057 . 5 4 4 ASP CA C 51.739 0.000 . 6 5 5 ASP H H 8.235 0.004 . 7 5 5 ASP HA H 4.458 0.016 . 8 5 5 ASP HB2 H 2.616 0.013 . 9 5 5 ASP HB3 H 2.616 0.013 . 10 5 5 ASP CA C 52.575 0.192 . 11 5 5 ASP CB C 38.723 0.048 . 12 5 5 ASP N N 121.004 0.015 . 13 6 6 ASP H H 8.501 0.006 . 14 6 6 ASP HA H 4.485 0.010 . 15 6 6 ASP HB2 H 2.809 0.008 . 16 6 6 ASP HB3 H 2.866 0.003 . 17 6 6 ASP CA C 52.962 0.131 . 18 6 6 ASP CB C 38.558 0.133 . 19 6 6 ASP N N 120.889 0.026 . 20 7 7 PHE H H 8.344 0.010 . 21 7 7 PHE HA H 4.107 0.006 . 22 7 7 PHE HB2 H 2.791 0.012 . 23 7 7 PHE HB3 H 3.114 0.008 . 24 7 7 PHE CA C 58.765 0.114 . 25 7 7 PHE CB C 36.666 0.118 . 26 7 7 PHE N N 122.795 0.057 . 27 8 8 GLN H H 8.494 0.007 . 28 8 8 GLN HA H 3.750 0.007 . 29 8 8 GLN HB2 H 1.965 0.013 . 30 8 8 GLN HB3 H 1.965 0.013 . 31 8 8 GLN HG2 H 2.349 0.009 . 32 8 8 GLN HG3 H 2.349 0.009 . 33 8 8 GLN CA C 55.703 0.134 . 34 8 8 GLN CB C 24.788 0.147 . 35 8 8 GLN CG C 31.027 0.142 . 36 8 8 GLN N N 116.234 0.038 . 37 9 9 ASN H H 7.808 0.007 . 38 9 9 ASN HA H 4.309 0.007 . 39 9 9 ASN HB2 H 2.677 0.009 . 40 9 9 ASN HB3 H 2.749 0.013 . 41 9 9 ASN HD21 H 6.899 0.019 . 42 9 9 ASN CA C 53.575 0.246 . 43 9 9 ASN CB C 36.253 0.167 . 44 9 9 ASN N N 118.223 0.035 . 45 10 10 PHE H H 6.935 0.017 . 46 10 10 PHE HA H 3.453 0.006 . 47 10 10 PHE HB2 H 1.181 0.009 . 48 10 10 PHE HB3 H 2.313 0.013 . 49 10 10 PHE CA C 58.994 0.116 . 50 10 10 PHE CB C 35.035 0.207 . 51 10 10 PHE N N 125.036 0.048 . 52 11 11 VAL H H 7.458 0.010 . 53 11 11 VAL HA H 2.833 0.007 . 54 11 11 VAL HB H 1.644 0.005 . 55 11 11 VAL HG1 H 0.435 0.006 . 56 11 11 VAL HG2 H 0.702 0.009 . 57 11 11 VAL CA C 64.231 0.160 . 58 11 11 VAL CB C 29.533 0.007 . 59 11 11 VAL CG1 C 20.731 0.033 . 60 11 11 VAL CG2 C 18.632 0.098 . 61 11 11 VAL N N 118.514 0.042 . 62 12 12 ALA H H 8.031 0.007 . 63 12 12 ALA HA H 3.881 0.013 . 64 12 12 ALA HB H 1.282 0.006 . 65 12 12 ALA CA C 52.332 0.194 . 66 12 12 ALA CB C 15.649 0.042 . 67 12 12 ALA N N 119.238 0.033 . 68 13 13 THR H H 7.643 0.009 . 69 13 13 THR HA H 3.627 0.013 . 70 13 13 THR HB H 3.900 0.010 . 71 13 13 THR HG2 H 0.898 0.010 . 72 13 13 THR CA C 64.041 0.130 . 73 13 13 THR CB C 65.111 0.120 . 74 13 13 THR CG2 C 18.980 0.110 . 75 13 13 THR N N 116.426 0.039 . 76 14 14 LEU H H 7.989 0.009 . 77 14 14 LEU HA H 3.630 0.007 . 78 14 14 LEU HB2 H 0.482 0.009 . 79 14 14 LEU HB3 H 1.534 0.016 . 80 14 14 LEU HG H 0.884 0.014 . 81 14 14 LEU HD1 H -0.213 0.009 . 82 14 14 LEU HD2 H 0.460 0.006 . 83 14 14 LEU CA C 55.495 0.103 . 84 14 14 LEU CB C 38.856 0.139 . 85 14 14 LEU CG C 24.177 0.216 . 86 14 14 LEU CD1 C 20.371 0.063 . 87 14 14 LEU CD2 C 24.517 0.052 . 88 14 14 LEU N N 126.325 0.037 . 89 15 15 GLU H H 8.507 0.007 . 90 15 15 GLU HA H 3.819 0.008 . 91 15 15 GLU HB2 H 1.883 0.014 . 92 15 15 GLU HB3 H 1.883 0.014 . 93 15 15 GLU HG2 H 2.218 0.010 . 94 15 15 GLU HG3 H 2.144 0.009 . 95 15 15 GLU CA C 56.405 0.132 . 96 15 15 GLU CB C 26.908 0.181 . 97 15 15 GLU CG C 33.932 0.088 . 98 15 15 GLU N N 116.131 0.040 . 99 16 16 SER H H 7.656 0.008 . 100 16 16 SER HA H 4.196 0.019 . 101 16 16 SER HB2 H 3.940 0.008 . 102 16 16 SER HB3 H 4.207 0.005 . 103 16 16 SER CA C 58.515 0.118 . 104 16 16 SER CB C 60.155 0.019 . 105 16 16 SER N N 114.452 0.041 . 106 17 17 PHE H H 8.091 0.006 . 107 17 17 PHE HA H 3.833 0.014 . 108 17 17 PHE HB2 H 2.888 0.015 . 109 17 17 PHE HB3 H 3.334 0.011 . 110 17 17 PHE CA C 59.336 0.149 . 111 17 17 PHE CB C 37.127 0.120 . 112 17 17 PHE N N 124.018 0.047 . 113 18 18 LYS H H 7.860 0.011 . 114 18 18 LYS HA H 3.949 0.010 . 115 18 18 LYS HB2 H 1.694 0.002 . 116 18 18 LYS HB3 H 1.794 0.016 . 117 18 18 LYS HG2 H 1.301 0.015 . 118 18 18 LYS HG3 H 1.588 0.013 . 119 18 18 LYS HD2 H 1.825 0.003 . 120 18 18 LYS HD3 H 1.825 0.003 . 121 18 18 LYS HE2 H 2.819 0.004 . 122 18 18 LYS HE3 H 2.931 0.000 . 123 18 18 LYS CA C 56.856 0.159 . 124 18 18 LYS CB C 29.478 0.160 . 125 18 18 LYS CG C 24.473 0.041 . 126 18 18 LYS CE C 39.573 0.053 . 127 18 18 LYS N N 116.590 0.048 . 128 19 19 ASP H H 7.283 0.009 . 129 19 19 ASP HA H 4.519 0.011 . 130 19 19 ASP HB2 H 2.576 0.021 . 131 19 19 ASP HB3 H 2.749 0.017 . 132 19 19 ASP CA C 52.157 0.128 . 133 19 19 ASP CB C 38.929 0.071 . 134 19 19 ASP N N 116.345 0.029 . 135 20 20 LEU H H 7.239 0.007 . 136 20 20 LEU HA H 4.395 0.010 . 137 20 20 LEU HB2 H 1.705 0.001 . 138 20 20 LEU HB3 H 2.555 0.019 . 139 20 20 LEU HG H 1.369 0.002 . 140 20 20 LEU HD1 H 0.238 0.012 . 141 20 20 LEU HD2 H 0.620 0.014 . 142 20 20 LEU CA C 50.997 0.210 . 143 20 20 LEU N N 119.803 0.031 . 144 21 21 LYS H H 9.211 0.007 . 145 21 21 LYS HA H 4.061 0.006 . 146 21 21 LYS HB2 H 1.828 0.006 . 147 21 21 LYS HB3 H 1.828 0.006 . 148 21 21 LYS HG2 H 1.132 0.002 . 149 21 21 LYS HG3 H 1.265 0.006 . 150 21 21 LYS HD2 H 1.471 0.007 . 151 21 21 LYS HD3 H 1.642 0.006 . 152 21 21 LYS HE2 H 3.281 0.004 . 153 21 21 LYS HE3 H 3.515 0.007 . 154 21 21 LYS CA C 56.878 0.165 . 155 21 21 LYS CD C 30.331 0.088 . 156 21 21 LYS CE C 47.656 0.052 . 157 21 21 LYS N N 126.041 0.015 . 158 22 22 SER H H 8.614 0.011 . 159 22 22 SER HA H 4.323 0.015 . 160 22 22 SER HB2 H 3.876 0.001 . 161 22 22 SER HB3 H 3.957 0.005 . 162 22 22 SER CA C 55.254 0.159 . 163 22 22 SER CB C 62.261 0.026 . 164 22 22 SER N N 109.912 0.020 . 165 23 23 GLY H H 6.632 0.012 . 166 23 23 GLY HA2 H 3.195 0.021 . 167 23 23 GLY HA3 H 3.341 0.014 . 168 23 23 GLY CA C 43.980 0.308 . 169 23 23 GLY N N 106.341 0.016 . 170 24 24 ILE H H 7.924 0.009 . 171 24 24 ILE HA H 3.985 0.022 . 172 24 24 ILE HB H 1.518 0.005 . 173 24 24 ILE HG12 H 0.856 0.006 . 174 24 24 ILE HG13 H 0.856 0.006 . 175 24 24 ILE HG2 H 0.926 0.010 . 176 24 24 ILE HD1 H 0.828 0.002 . 177 24 24 ILE CA C 59.167 0.115 . 178 24 24 ILE CB C 39.575 0.203 . 179 24 24 ILE CG1 C 24.310 0.013 . 180 24 24 ILE CG2 C 16.347 0.025 . 181 24 24 ILE CD1 C 11.882 0.034 . 182 24 24 ILE N N 118.860 0.047 . 183 25 25 SER H H 5.678 0.025 . 184 25 25 SER HA H 5.093 0.006 . 185 25 25 SER HB2 H 2.773 0.010 . 186 25 25 SER HB3 H 3.627 0.010 . 187 25 25 SER CA C 52.534 0.114 . 188 25 25 SER CB C 61.919 0.165 . 189 25 25 SER N N 117.963 0.021 . 190 26 26 GLY H H 8.597 0.005 . 191 26 26 GLY HA2 H 3.649 0.006 . 192 26 26 GLY HA3 H 4.095 0.005 . 193 26 26 GLY CA C 45.448 0.146 . 194 26 26 GLY N N 120.266 0.021 . 195 27 27 SER H H 9.856 0.009 . 196 27 27 SER HA H 4.411 0.015 . 197 27 27 SER HB2 H 3.779 0.009 . 198 27 27 SER HB3 H 3.779 0.009 . 199 27 27 SER CA C 58.793 0.003 . 200 27 27 SER CB C 62.224 0.019 . 201 27 27 SER N N 120.540 0.025 . 202 28 28 ARG H H 8.052 0.005 . 203 28 28 ARG HA H 3.894 0.014 . 204 28 28 ARG HB2 H 2.816 0.012 . 205 28 28 ARG HB3 H 2.877 0.010 . 206 28 28 ARG HG2 H 1.528 0.023 . 207 28 28 ARG HG3 H 1.528 0.023 . 208 28 28 ARG HD2 H 3.055 0.000 . 209 28 28 ARG HD3 H 3.055 0.000 . 210 28 28 ARG CA C 56.900 0.128 . 211 28 28 ARG CB C 28.114 0.085 . 212 28 28 ARG CG C 27.061 0.126 . 213 28 28 ARG N N 123.821 0.044 . 214 29 29 ILE H H 8.385 0.010 . 215 29 29 ILE HA H 3.478 0.017 . 216 29 29 ILE HB H 1.867 0.022 . 217 29 29 ILE HG12 H 0.687 0.002 . 218 29 29 ILE HG13 H 2.167 0.011 . 219 29 29 ILE HG2 H 0.810 0.001 . 220 29 29 ILE HD1 H 0.364 0.027 . 221 29 29 ILE CA C 64.629 0.182 . 222 29 29 ILE CB C 35.668 0.000 . 223 29 29 ILE CG1 C 29.341 0.000 . 224 29 29 ILE CG2 C 15.460 0.064 . 225 29 29 ILE N N 120.581 0.158 . 226 30 30 LYS H H 8.238 0.011 . 227 30 30 LYS HA H 4.029 0.008 . 228 30 30 LYS HB2 H 1.861 0.016 . 229 30 30 LYS HB3 H 1.937 0.015 . 230 30 30 LYS HG2 H 1.389 0.004 . 231 30 30 LYS HG3 H 1.579 0.024 . 232 30 30 LYS CA C 57.401 0.004 . 233 30 30 LYS CB C 29.292 0.110 . 234 30 30 LYS N N 124.214 0.034 . 235 31 31 LYS H H 7.462 0.010 . 236 31 31 LYS HA H 4.040 0.005 . 237 31 31 LYS HB2 H 1.891 0.012 . 238 31 31 LYS HB3 H 1.891 0.012 . 239 31 31 LYS HG2 H 1.331 0.015 . 240 31 31 LYS HG3 H 1.535 0.008 . 241 31 31 LYS HD2 H 1.501 0.007 . 242 31 31 LYS HD3 H 1.501 0.007 . 243 31 31 LYS CA C 57.618 0.095 . 244 31 31 LYS CB C 30.185 0.031 . 245 31 31 LYS CG C 22.728 0.172 . 246 31 31 LYS CD C 27.016 0.000 . 247 31 31 LYS N N 120.404 0.019 . 248 32 32 LEU H H 8.187 0.009 . 249 32 32 LEU HA H 4.061 0.012 . 250 32 32 LEU HB2 H 1.273 0.007 . 251 32 32 LEU HB3 H 1.995 0.018 . 252 32 32 LEU HG H 1.842 0.023 . 253 32 32 LEU HD1 H -0.045 0.005 . 254 32 32 LEU HD2 H 0.345 0.008 . 255 32 32 LEU CA C 55.410 0.215 . 256 32 32 LEU CB C 39.782 0.102 . 257 32 32 LEU CG C 23.626 0.150 . 258 32 32 LEU CD1 C 20.592 0.055 . 259 32 32 LEU CD2 C 25.941 0.072 . 260 32 32 LEU N N 118.350 0.019 . 261 33 33 THR H H 8.065 0.008 . 262 33 33 THR HA H 3.663 0.009 . 263 33 33 THR HB H 4.293 0.007 . 264 33 33 THR HG2 H 0.987 0.007 . 265 33 33 THR CA C 64.722 0.092 . 266 33 33 THR CB C 66.086 0.022 . 267 33 33 THR CG2 C 18.569 0.149 . 268 33 33 THR N N 116.500 0.011 . 269 34 34 THR H H 8.682 0.011 . 270 34 34 THR HA H 3.760 0.007 . 271 34 34 THR HB H 4.132 0.012 . 272 34 34 THR HG2 H 1.172 0.007 . 273 34 34 THR CA C 64.291 0.131 . 274 34 34 THR CB C 66.727 0.065 . 275 34 34 THR CG2 C 19.321 0.111 . 276 34 34 THR N N 119.033 0.017 . 277 35 35 TYR H H 7.672 0.009 . 278 35 35 TYR HA H 4.203 0.014 . 279 35 35 TYR HB2 H 3.181 0.009 . 280 35 35 TYR HB3 H 3.303 0.011 . 281 35 35 TYR HD1 H 6.693 0.022 . 282 35 35 TYR HD2 H 6.693 0.022 . 283 35 35 TYR HE1 H 6.484 0.016 . 284 35 35 TYR HE2 H 6.484 0.016 . 285 35 35 TYR CA C 60.154 0.122 . 286 35 35 TYR CB C 36.010 0.267 . 287 35 35 TYR N N 120.329 0.039 . 288 36 36 ALA H H 8.546 0.010 . 289 36 36 ALA HA H 3.913 0.010 . 290 36 36 ALA HB H 1.445 0.006 . 291 36 36 ALA CA C 53.096 0.084 . 292 36 36 ALA CB C 14.873 0.100 . 293 36 36 ALA N N 121.466 0.028 . 294 37 37 LEU H H 8.350 0.009 . 295 37 37 LEU HA H 4.103 0.012 . 296 37 37 LEU HB2 H 1.426 0.007 . 297 37 37 LEU HB3 H 1.895 0.004 . 298 37 37 LEU HG H 1.655 0.010 . 299 37 37 LEU HD1 H 0.868 0.008 . 300 37 37 LEU HD2 H 0.848 0.003 . 301 37 37 LEU CA C 54.840 0.123 . 302 37 37 LEU CB C 40.182 0.211 . 303 37 37 LEU CG C 25.028 0.000 . 304 37 37 LEU CD1 C 20.280 0.082 . 305 37 37 LEU CD2 C 23.008 0.118 . 306 37 37 LEU N N 120.724 0.024 . 307 38 38 ASP H H 7.560 0.008 . 308 38 38 ASP HA H 4.464 0.008 . 309 38 38 ASP HB2 H 2.084 0.011 . 310 38 38 ASP HB3 H 2.361 0.007 . 311 38 38 ASP CA C 52.140 0.098 . 312 38 38 ASP CB C 38.899 0.062 . 313 38 38 ASP N N 119.033 0.036 . 314 39 39 HIS H H 7.098 0.018 . 315 39 39 HIS HA H 4.629 0.015 . 316 39 39 HIS HB2 H 2.139 0.012 . 317 39 39 HIS HB3 H 3.198 0.006 . 318 39 39 HIS CA C 52.146 0.108 . 319 39 39 HIS CB C 25.506 0.131 . 320 39 39 HIS N N 118.154 0.029 . 321 40 40 ILE H H 7.643 0.009 . 322 40 40 ILE HA H 3.421 0.008 . 323 40 40 ILE HB H 1.357 0.006 . 324 40 40 ILE HG12 H 1.774 0.012 . 325 40 40 ILE HG13 H 1.774 0.012 . 326 40 40 ILE HG2 H 0.583 0.010 . 327 40 40 ILE HD1 H 0.670 0.007 . 328 40 40 ILE CA C 62.593 0.178 . 329 40 40 ILE CB C 36.173 0.077 . 330 40 40 ILE CG1 C 27.469 0.148 . 331 40 40 ILE CG2 C 15.906 0.081 . 332 40 40 ILE CD1 C 12.309 0.043 . 333 40 40 ILE N N 121.897 0.018 . 334 41 41 ASP H H 8.444 0.008 . 335 41 41 ASP HA H 4.187 0.011 . 336 41 41 ASP HB2 H 2.519 0.012 . 337 41 41 ASP HB3 H 2.616 0.002 . 338 41 41 ASP CA C 54.016 0.228 . 339 41 41 ASP CB C 36.836 0.032 . 340 41 41 ASP N N 114.896 0.022 . 341 42 42 ILE H H 7.456 0.007 . 342 42 42 ILE HA H 4.713 0.013 . 343 42 42 ILE HB H 1.988 0.009 . 344 42 42 ILE HG12 H 1.031 0.006 . 345 42 42 ILE HG13 H 1.542 0.023 . 346 42 42 ILE HG2 H 0.740 0.008 . 347 42 42 ILE CA C 58.241 0.100 . 348 42 42 ILE CB C 34.896 0.108 . 349 42 42 ILE CG1 C 25.498 0.090 . 350 42 42 ILE CG2 C 15.313 0.130 . 351 42 42 ILE N N 113.813 0.025 . 352 43 43 GLU H H 8.202 0.009 . 353 43 43 GLU HA H 4.046 0.015 . 354 43 43 GLU HB2 H 2.289 0.011 . 355 43 43 GLU HB3 H 2.460 0.018 . 356 43 43 GLU HG2 H 2.480 0.009 . 357 43 43 GLU HG3 H 2.480 0.009 . 358 43 43 GLU CA C 56.768 0.233 . 359 43 43 GLU CB C 24.017 0.151 . 360 43 43 GLU CG C 30.278 0.108 . 361 43 43 GLU N N 120.843 0.038 . 362 44 44 SER H H 8.743 0.011 . 363 44 44 SER HA H 3.940 0.005 . 364 44 44 SER HB2 H 3.713 0.002 . 365 44 44 SER HB3 H 3.833 0.019 . 366 44 44 SER CA C 59.590 0.121 . 367 44 44 SER CB C 59.989 0.122 . 368 44 44 SER N N 113.802 0.024 . 369 45 45 LYS H H 7.333 0.010 . 370 45 45 LYS HA H 4.079 0.007 . 371 45 45 LYS HB2 H 1.554 0.009 . 372 45 45 LYS HB3 H 1.602 0.007 . 373 45 45 LYS HG2 H 1.171 0.016 . 374 45 45 LYS HG3 H 1.238 0.016 . 375 45 45 LYS HD2 H 1.990 0.003 . 376 45 45 LYS HD3 H 1.990 0.003 . 377 45 45 LYS HE2 H 2.202 0.012 . 378 45 45 LYS HE3 H 2.390 0.009 . 379 45 45 LYS CA C 56.190 0.154 . 380 45 45 LYS CB C 30.477 0.117 . 381 45 45 LYS CG C 22.385 0.064 . 382 45 45 LYS CE C 38.908 0.041 . 383 45 45 LYS N N 121.257 0.030 . 384 46 46 ILE H H 7.354 0.012 . 385 46 46 ILE HA H 3.364 0.006 . 386 46 46 ILE HB H 1.816 0.012 . 387 46 46 ILE HG12 H 0.288 0.010 . 388 46 46 ILE HG13 H 1.564 0.011 . 389 46 46 ILE HG2 H 0.704 0.006 . 390 46 46 ILE HD1 H 0.719 0.004 . 391 46 46 ILE CA C 63.259 0.121 . 392 46 46 ILE CB C 36.892 0.048 . 393 46 46 ILE CG1 C 26.569 0.152 . 394 46 46 ILE CG2 C 13.597 0.194 . 395 46 46 ILE CD1 C 12.306 0.021 . 396 46 46 ILE N N 121.022 0.015 . 397 47 47 ILE H H 9.381 0.011 . 398 47 47 ILE HA H 3.740 0.011 . 399 47 47 ILE HB H 2.324 0.015 . 400 47 47 ILE HG12 H 1.473 0.012 . 401 47 47 ILE HG13 H 2.078 0.010 . 402 47 47 ILE HG2 H 0.798 0.012 . 403 47 47 ILE HD1 H 0.600 0.004 . 404 47 47 ILE CA C 58.567 0.072 . 405 47 47 ILE CB C 32.038 0.077 . 406 47 47 ILE CG1 C 25.540 0.127 . 407 47 47 ILE CG2 C 15.991 0.169 . 408 47 47 ILE CD1 C 6.290 0.016 . 409 47 47 ILE N N 118.571 0.025 . 410 48 48 SER H H 7.391 0.010 . 411 48 48 SER HA H 4.017 0.007 . 412 48 48 SER HB2 H 3.903 0.007 . 413 48 48 SER HB3 H 3.903 0.007 . 414 48 48 SER CA C 59.574 0.130 . 415 48 48 SER CB C 60.499 0.006 . 416 48 48 SER N N 113.052 0.025 . 417 49 49 LEU H H 7.483 0.009 . 418 49 49 LEU HA H 4.170 0.006 . 419 49 49 LEU HB2 H 1.631 0.010 . 420 49 49 LEU HB3 H 2.009 0.015 . 421 49 49 LEU HG H 1.781 0.011 . 422 49 49 LEU HD1 H 0.921 0.016 . 423 49 49 LEU HD2 H 0.987 0.007 . 424 49 49 LEU CA C 55.666 0.153 . 425 49 49 LEU CB C 39.750 0.054 . 426 49 49 LEU CG C 24.993 0.124 . 427 49 49 LEU CD1 C 23.026 0.042 . 428 49 49 LEU CD2 C 23.394 0.110 . 429 49 49 LEU N N 119.986 0.058 . 430 50 50 ILE H H 8.091 0.011 . 431 50 50 ILE HA H 4.093 0.008 . 432 50 50 ILE HB H 2.168 0.014 . 433 50 50 ILE HG2 H 0.874 0.011 . 434 50 50 ILE HD1 H 0.710 0.013 . 435 50 50 ILE CA C 62.764 0.097 . 436 50 50 ILE CG2 C 14.945 0.086 . 437 50 50 ILE CD1 C 12.470 0.185 . 438 50 50 ILE N N 115.465 0.040 . 439 51 51 ILE H H 8.205 0.010 . 440 51 51 ILE HA H 3.450 0.012 . 441 51 51 ILE HB H 1.787 0.008 . 442 51 51 ILE HG12 H 1.356 0.013 . 443 51 51 ILE HG13 H 1.356 0.013 . 444 51 51 ILE HG2 H 0.790 0.007 . 445 51 51 ILE HD1 H 0.629 0.007 . 446 51 51 ILE CA C 64.148 0.201 . 447 51 51 ILE CB C 35.718 0.081 . 448 51 51 ILE CG2 C 14.448 0.111 . 449 51 51 ILE CD1 C 13.082 0.096 . 450 51 51 ILE N N 125.143 0.014 . 451 52 52 ASP H H 7.859 0.013 . 452 52 52 ASP HA H 4.243 0.025 . 453 52 52 ASP HB2 H 2.480 0.006 . 454 52 52 ASP HB3 H 2.694 0.008 . 455 52 52 ASP CA C 54.952 0.061 . 456 52 52 ASP CB C 37.865 0.112 . 457 52 52 ASP N N 119.528 0.015 . 458 53 53 TYR H H 8.270 0.012 . 459 53 53 TYR HA H 3.889 0.016 . 460 53 53 TYR HB2 H 2.781 0.011 . 461 53 53 TYR HB3 H 2.992 0.020 . 462 53 53 TYR HD1 H 6.990 0.026 . 463 53 53 TYR HD2 H 6.990 0.026 . 464 53 53 TYR HE1 H 6.311 0.031 . 465 53 53 TYR HE2 H 6.311 0.031 . 466 53 53 TYR CA C 59.769 0.222 . 467 53 53 TYR CB C 35.865 0.150 . 468 53 53 TYR N N 118.392 0.033 . 469 54 54 SER H H 7.326 0.008 . 470 54 54 SER HA H 4.057 0.004 . 471 54 54 SER HB2 H 3.815 0.008 . 472 54 54 SER HB3 H 3.815 0.008 . 473 54 54 SER CA C 58.733 0.306 . 474 54 54 SER CB C 62.430 0.158 . 475 54 54 SER N N 111.646 0.030 . 476 55 55 ARG H H 7.918 0.010 . 477 55 55 ARG HA H 4.176 0.008 . 478 55 55 ARG HB2 H 1.594 0.013 . 479 55 55 ARG HB3 H 1.759 0.016 . 480 55 55 ARG HG2 H 0.657 0.003 . 481 55 55 ARG HG3 H 0.790 0.001 . 482 55 55 ARG HD2 H 2.871 0.006 . 483 55 55 ARG HD3 H 3.040 0.010 . 484 55 55 ARG HE H 7.648 0.008 . 485 55 55 ARG CA C 56.284 0.148 . 486 55 55 ARG CB C 28.294 0.062 . 487 55 55 ARG CD C 40.977 0.056 . 488 55 55 ARG N N 114.874 0.046 . 489 55 55 ARG NE N 110.237 0.035 . 490 56 56 LEU H H 7.798 0.009 . 491 56 56 LEU HA H 4.204 0.007 . 492 56 56 LEU HB2 H 1.311 0.008 . 493 56 56 LEU HB3 H 1.549 0.009 . 494 56 56 LEU HG H 1.574 0.011 . 495 56 56 LEU HD1 H 0.640 0.010 . 496 56 56 LEU CA C 52.800 0.219 . 497 56 56 LEU CB C 40.868 0.153 . 498 56 56 LEU CG C 24.467 0.109 . 499 56 56 LEU CD1 C 20.162 0.027 . 500 56 56 LEU N N 116.308 0.014 . 501 57 57 CYS H H 7.725 0.009 . 502 57 57 CYS HA H 4.239 0.014 . 503 57 57 CYS HB2 H 1.972 0.009 . 504 57 57 CYS HB3 H 2.506 0.009 . 505 57 57 CYS CA C 53.750 0.146 . 506 57 57 CYS CB C 22.080 0.115 . 507 57 57 CYS N N 119.073 0.036 . 508 58 58 PRO HA H 4.339 0.004 . 509 58 58 PRO HB2 H 1.685 0.007 . 510 58 58 PRO HB3 H 2.237 0.005 . 511 58 58 PRO HG2 H 1.379 0.002 . 512 58 58 PRO HG3 H 1.671 0.008 . 513 58 58 PRO HD2 H 2.944 0.006 . 514 58 58 PRO HD3 H 3.522 0.005 . 515 58 58 PRO CA C 60.482 0.113 . 516 58 58 PRO CB C 30.198 0.087 . 517 58 58 PRO CG C 24.878 0.060 . 518 58 58 PRO CD C 47.631 0.100 . 519 59 59 ASP H H 8.711 0.008 . 520 59 59 ASP HA H 3.913 0.006 . 521 59 59 ASP HB2 H 2.619 0.006 . 522 59 59 ASP HB3 H 2.918 0.012 . 523 59 59 ASP CA C 55.814 0.177 . 524 59 59 ASP CB C 36.924 0.038 . 525 59 59 ASP N N 123.683 0.042 . 526 60 60 SER H H 8.127 0.007 . 527 60 60 SER HA H 4.103 0.004 . 528 60 60 SER HB2 H 3.886 0.017 . 529 60 60 SER HB3 H 4.182 0.033 . 530 60 60 SER CA C 57.379 0.075 . 531 60 60 SER CB C 61.563 0.069 . 532 60 60 SER N N 110.638 0.024 . 533 61 61 HIS H H 8.136 0.009 . 534 61 61 HIS HA H 4.614 0.017 . 535 61 61 HIS HB2 H 2.873 0.015 . 536 61 61 HIS HB3 H 3.323 0.015 . 537 61 61 HIS CA C 54.721 0.122 . 538 61 61 HIS CB C 29.942 0.080 . 539 61 61 HIS N N 122.412 0.020 . 540 62 62 LYS H H 7.523 0.009 . 541 62 62 LYS HA H 3.679 0.023 . 542 62 62 LYS HB2 H 2.059 0.005 . 543 62 62 LYS HB3 H 2.059 0.005 . 544 62 62 LYS HG2 H 1.301 0.006 . 545 62 62 LYS HG3 H 1.301 0.006 . 546 62 62 LYS HD2 H 1.648 0.024 . 547 62 62 LYS HD3 H 1.648 0.024 . 548 62 62 LYS CA C 55.707 0.102 . 549 62 62 LYS CG C 24.252 0.000 . 550 62 62 LYS N N 121.660 0.075 . 551 63 63 LEU HA H 3.453 0.002 . 552 63 63 LEU HB2 H 0.683 0.006 . 553 63 63 LEU HB3 H 1.401 0.020 . 554 63 63 LEU HD1 H 0.112 0.004 . 555 63 63 LEU HD2 H 0.504 0.007 . 556 63 63 LEU CA C 56.577 0.090 . 557 63 63 LEU CB C 38.096 0.063 . 558 63 63 LEU CD1 C 22.991 0.057 . 559 63 63 LEU CD2 C 21.119 0.000 . 560 64 64 GLY H H 8.623 0.017 . 561 64 64 GLY HA2 H 3.394 0.005 . 562 64 64 GLY HA3 H 3.831 0.006 . 563 64 64 GLY CA C 45.524 0.152 . 564 64 64 GLY N N 105.357 0.020 . 565 65 65 SER H H 7.907 0.010 . 566 65 65 SER HA H 4.265 0.014 . 567 65 65 SER HB2 H 3.663 0.006 . 568 65 65 SER HB3 H 3.663 0.006 . 569 65 65 SER CA C 58.945 0.077 . 570 65 65 SER N N 117.771 0.019 . 571 66 66 LEU H H 7.418 0.019 . 572 66 66 LEU HA H 4.280 0.012 . 573 66 66 LEU HB2 H 1.293 0.011 . 574 66 66 LEU HB3 H 1.831 0.015 . 575 66 66 LEU HD1 H 0.593 0.004 . 576 66 66 LEU CA C 54.055 0.009 . 577 66 66 LEU CB C 38.133 0.000 . 578 66 66 LEU CD1 C 25.113 0.041 . 579 66 66 LEU N N 124.196 0.040 . 580 67 67 TYR H H 8.021 0.023 . 581 67 67 TYR HA H 4.558 0.025 . 582 67 67 TYR HB2 H 2.016 0.008 . 583 67 67 TYR HB3 H 2.920 0.012 . 584 67 67 TYR HD1 H 6.920 0.002 . 585 67 67 TYR HD2 H 6.920 0.002 . 586 67 67 TYR HE1 H 6.628 0.017 . 587 67 67 TYR HE2 H 6.628 0.017 . 588 67 67 TYR CA C 53.439 0.018 . 589 67 67 TYR CB C 33.813 0.051 . 590 67 67 TYR N N 121.494 0.030 . 591 68 68 ILE H H 7.827 0.021 . 592 68 68 ILE HA H 3.231 0.012 . 593 68 68 ILE HB H 1.782 0.009 . 594 68 68 ILE HG12 H 0.155 0.007 . 595 68 68 ILE HG13 H 1.467 0.009 . 596 68 68 ILE HG2 H 0.537 0.013 . 597 68 68 ILE HD1 H -0.413 0.006 . 598 68 68 ILE CA C 64.381 0.093 . 599 68 68 ILE CB C 36.157 0.004 . 600 68 68 ILE CG1 C 27.358 0.161 . 601 68 68 ILE CG2 C 16.163 0.110 . 602 68 68 ILE CD1 C 10.302 0.049 . 603 68 68 ILE N N 121.455 0.118 . 604 69 69 ILE H H 6.890 0.024 . 605 69 69 ILE HA H 3.352 0.029 . 606 69 69 ILE HB H 2.035 0.007 . 607 69 69 ILE HG2 H 0.712 0.006 . 608 69 69 ILE HD1 H 0.687 0.007 . 609 69 69 ILE CA C 63.413 0.183 . 610 69 69 ILE CB C 35.873 0.102 . 611 69 69 ILE CG2 C 12.414 0.000 . 612 69 69 ILE CD1 C 11.534 0.154 . 613 69 69 ILE N N 117.951 0.011 . 614 70 70 ASP H H 9.112 0.011 . 615 70 70 ASP HA H 4.397 0.011 . 616 70 70 ASP HB2 H 3.265 0.015 . 617 70 70 ASP HB3 H 3.337 0.008 . 618 70 70 ASP CA C 56.025 0.178 . 619 70 70 ASP CB C 41.601 0.102 . 620 70 70 ASP N N 118.891 0.067 . 621 71 71 SER H H 7.934 0.011 . 622 71 71 SER HA H 3.937 0.000 . 623 71 71 SER HB2 H 3.582 0.011 . 624 71 71 SER HB3 H 3.582 0.011 . 625 71 71 SER CA C 58.746 0.004 . 626 71 71 SER N N 110.356 0.023 . 627 72 72 ILE H H 7.914 0.008 . 628 72 72 ILE HA H 3.265 0.010 . 629 72 72 ILE HB H 1.293 0.003 . 630 72 72 ILE HG12 H 0.578 0.009 . 631 72 72 ILE HG13 H 1.759 0.012 . 632 72 72 ILE HG2 H 0.648 0.013 . 633 72 72 ILE HD1 H -0.030 0.004 . 634 72 72 ILE CA C 63.632 0.179 . 635 72 72 ILE CB C 35.764 0.053 . 636 72 72 ILE CG1 C 29.292 0.067 . 637 72 72 ILE CG2 C 11.291 0.067 . 638 72 72 ILE CD1 C 12.823 0.043 . 639 72 72 ILE N N 117.560 0.015 . 640 73 73 GLY H H 8.856 0.014 . 641 73 73 GLY HA2 H 3.149 0.015 . 642 73 73 GLY HA3 H 3.372 0.015 . 643 73 73 GLY CA C 44.775 0.133 . 644 73 73 GLY N N 107.367 0.041 . 645 74 74 ARG H H 8.713 0.016 . 646 74 74 ARG HA H 3.940 0.013 . 647 74 74 ARG HB2 H 1.611 0.016 . 648 74 74 ARG HB3 H 2.088 0.007 . 649 74 74 ARG HG2 H 1.096 0.011 . 650 74 74 ARG HG3 H 2.042 0.022 . 651 74 74 ARG HD2 H 3.316 0.000 . 652 74 74 ARG HD3 H 3.316 0.000 . 653 74 74 ARG CA C 59.172 0.002 . 654 74 74 ARG CB C 27.672 0.049 . 655 74 74 ARG CG C 30.818 0.140 . 656 74 74 ARG N N 118.102 0.038 . 657 75 75 ALA H H 7.683 0.010 . 658 75 75 ALA HA H 4.216 0.004 . 659 75 75 ALA HB H 1.449 0.009 . 660 75 75 ALA CA C 52.862 0.188 . 661 75 75 ALA CB C 15.434 0.095 . 662 75 75 ALA N N 123.786 0.056 . 663 76 76 TYR H H 8.665 0.009 . 664 76 76 TYR HA H 4.493 0.022 . 665 76 76 TYR HB2 H 2.660 0.004 . 666 76 76 TYR HB3 H 3.397 0.012 . 667 76 76 TYR HE1 H 6.794 0.027 . 668 76 76 TYR HE2 H 6.794 0.027 . 669 76 76 TYR CA C 55.093 0.003 . 670 76 76 TYR CB C 33.867 0.037 . 671 76 76 TYR N N 119.931 0.080 . 672 77 77 LEU H H 8.760 0.015 . 673 77 77 LEU HA H 3.810 0.017 . 674 77 77 LEU HB2 H 1.323 0.010 . 675 77 77 LEU HB3 H 1.902 0.011 . 676 77 77 LEU HG H 1.305 0.000 . 677 77 77 LEU HD1 H 0.658 0.006 . 678 77 77 LEU CA C 55.175 0.191 . 679 77 77 LEU CB C 39.874 0.117 . 680 77 77 LEU CD1 C 20.955 0.000 . 681 77 77 LEU N N 123.397 0.056 . 682 78 78 ASP H H 7.900 0.012 . 683 78 78 ASP HA H 4.304 0.013 . 684 78 78 ASP HB2 H 2.630 0.011 . 685 78 78 ASP HB3 H 2.767 0.006 . 686 78 78 ASP CA C 54.803 0.005 . 687 78 78 ASP CB C 37.823 0.113 . 688 78 78 ASP N N 120.195 0.025 . 689 79 79 GLU H H 7.508 0.007 . 690 79 79 GLU HA H 4.017 0.003 . 691 79 79 GLU HB2 H 2.191 0.003 . 692 79 79 GLU HB3 H 2.255 0.004 . 693 79 79 GLU HG2 H 2.235 0.009 . 694 79 79 GLU HG3 H 2.235 0.009 . 695 79 79 GLU CA C 56.474 0.169 . 696 79 79 GLU CB C 27.206 0.067 . 697 79 79 GLU N N 120.434 0.044 . 698 80 80 THR H H 7.891 0.008 . 699 80 80 THR HA H 4.147 0.004 . 700 80 80 THR HB H 4.145 0.008 . 701 80 80 THR HG2 H 1.207 0.012 . 702 80 80 THR CA C 61.984 0.193 . 703 80 80 THR CB C 67.416 0.173 . 704 80 80 THR CG2 C 19.245 0.075 . 705 80 80 THR N N 111.017 0.049 . 706 81 81 ARG H H 7.475 0.008 . 707 81 81 ARG HA H 4.093 0.001 . 708 81 81 ARG HB2 H 1.818 0.000 . 709 81 81 ARG HB3 H 1.818 0.000 . 710 81 81 ARG HE H 7.687 0.000 . 711 81 81 ARG CA C 55.137 0.002 . 712 81 81 ARG N N 120.210 0.033 . 713 81 81 ARG NE N 107.901 0.000 . 714 82 82 SER H H 7.739 0.013 . 715 82 82 SER HA H 4.327 0.004 . 716 82 82 SER HB2 H 3.932 0.000 . 717 82 82 SER HB3 H 3.932 0.000 . 718 82 82 SER CA C 56.193 0.019 . 719 82 82 SER N N 113.575 0.018 . 720 83 83 ASN H H 7.804 0.015 . 721 83 83 ASN HA H 4.717 0.014 . 722 83 83 ASN HB2 H 2.643 0.000 . 723 83 83 ASN HB3 H 2.815 0.000 . 724 83 83 ASN CA C 50.163 0.014 . 725 83 83 ASN N N 119.962 0.038 . 726 84 84 SER H H 8.352 0.007 . 727 84 84 SER HA H 4.291 0.000 . 728 84 84 SER HB2 H 3.727 0.000 . 729 84 84 SER HB3 H 3.873 0.002 . 730 84 84 SER CA C 56.325 0.020 . 731 84 84 SER N N 116.799 0.025 . 732 85 85 ASN H H 8.362 0.007 . 733 85 85 ASN HA H 4.673 0.021 . 734 85 85 ASN HB2 H 2.717 0.003 . 735 85 85 ASN HB3 H 2.717 0.003 . 736 85 85 ASN CA C 50.808 0.168 . 737 85 85 ASN N N 120.087 0.027 . 738 86 86 SER H H 8.102 0.009 . 739 86 86 SER HA H 4.344 0.000 . 740 86 86 SER HB2 H 3.715 0.000 . 741 86 86 SER HB3 H 3.860 0.000 . 742 86 86 SER CA C 55.853 0.010 . 743 86 86 SER N N 116.068 0.018 . 744 87 87 SER H H 8.269 0.014 . 745 87 87 SER HA H 4.302 0.000 . 746 87 87 SER HB2 H 3.752 0.000 . 747 87 87 SER HB3 H 3.752 0.000 . 748 87 87 SER CA C 55.608 0.003 . 749 87 87 SER N N 117.615 0.075 . 750 88 88 SER H H 8.377 0.009 . 751 88 88 SER CA C 53.710 0.015 . 752 88 88 SER N N 122.455 0.025 . 753 89 89 ASN H H 8.141 0.002 . 754 89 89 ASN CA C 58.900 0.009 . 755 89 89 ASN N N 115.430 0.020 . 756 90 90 LYS H H 7.968 0.001 . 757 90 90 LYS CA C 55.381 0.000 . 758 90 90 LYS N N 128.033 0.015 . 759 91 91 PRO HA H 3.405 0.005 . 760 91 91 PRO HB2 H 1.600 0.015 . 761 91 91 PRO HB3 H 1.804 0.021 . 762 91 91 PRO CA C 60.621 0.176 . 763 92 92 GLY H H 10.143 0.050 . 764 92 92 GLY HA2 H 4.038 0.003 . 765 92 92 GLY HA3 H 4.215 0.016 . 766 92 92 GLY CA C 43.343 0.203 . 767 92 92 GLY N N 112.479 0.062 . 768 93 93 THR H H 7.193 0.010 . 769 93 93 THR HA H 4.535 0.009 . 770 93 93 THR HB H 4.331 0.009 . 771 93 93 THR HG2 H 0.998 0.007 . 772 93 93 THR CA C 56.624 0.119 . 773 93 93 THR CB C 70.936 0.050 . 774 93 93 THR CG2 C 18.691 0.093 . 775 93 93 THR N N 106.285 0.048 . 776 94 94 CYS H H 8.787 0.008 . 777 94 94 CYS HA H 3.447 0.011 . 778 94 94 CYS HB2 H 2.443 0.015 . 779 94 94 CYS HB3 H 2.567 0.020 . 780 94 94 CYS CA C 60.867 0.178 . 781 94 94 CYS CB C 25.246 0.179 . 782 94 94 CYS N N 121.517 0.032 . 783 95 95 ALA H H 8.400 0.013 . 784 95 95 ALA HA H 3.841 0.008 . 785 95 95 ALA HB H 1.274 0.007 . 786 95 95 ALA CA C 52.745 0.180 . 787 95 95 ALA CB C 15.726 0.130 . 788 95 95 ALA N N 119.659 0.033 . 789 96 96 HIS H H 7.637 0.008 . 790 96 96 HIS HA H 4.204 0.007 . 791 96 96 HIS HB2 H 2.859 0.002 . 792 96 96 HIS HB3 H 2.932 0.006 . 793 96 96 HIS CA C 57.998 0.323 . 794 96 96 HIS CB C 27.084 0.031 . 795 96 96 HIS N N 118.081 0.026 . 796 97 97 ALA H H 7.359 0.011 . 797 97 97 ALA HA H 3.939 0.011 . 798 97 97 ALA HB H 1.669 0.009 . 799 97 97 ALA CA C 53.158 0.088 . 800 97 97 ALA CB C 17.664 0.048 . 801 97 97 ALA N N 123.688 0.033 . 802 98 98 ILE H H 7.921 0.010 . 803 98 98 ILE HA H 3.525 0.015 . 804 98 98 ILE HB H 1.712 0.007 . 805 98 98 ILE HG12 H 0.905 0.023 . 806 98 98 ILE HG13 H 1.647 0.015 . 807 98 98 ILE HG2 H 0.806 0.005 . 808 98 98 ILE HD1 H 0.647 0.006 . 809 98 98 ILE CA C 62.983 0.122 . 810 98 98 ILE CB C 35.667 0.074 . 811 98 98 ILE CG1 C 26.565 0.090 . 812 98 98 ILE CG2 C 15.397 0.166 . 813 98 98 ILE CD1 C 10.855 0.096 . 814 98 98 ILE N N 115.322 0.018 . 815 99 99 ASN H H 7.988 0.007 . 816 99 99 ASN HA H 4.380 0.007 . 817 99 99 ASN HB2 H 2.698 0.004 . 818 99 99 ASN HB3 H 2.811 0.006 . 819 99 99 ASN HD21 H 6.871 0.006 . 820 99 99 ASN HD22 H 7.633 0.003 . 821 99 99 ASN CA C 54.139 0.040 . 822 99 99 ASN CB C 36.245 0.022 . 823 99 99 ASN N N 120.705 0.029 . 824 99 99 ASN ND2 N 112.929 0.024 . 825 100 100 THR H H 8.308 0.007 . 826 100 100 THR HA H 3.631 0.005 . 827 100 100 THR HB H 4.127 0.008 . 828 100 100 THR HG2 H 0.923 0.004 . 829 100 100 THR CA C 63.899 0.118 . 830 100 100 THR CB C 66.031 0.048 . 831 100 100 THR CG2 C 19.272 0.087 . 832 100 100 THR N N 117.802 0.019 . 833 101 101 LEU H H 7.813 0.018 . 834 101 101 LEU HA H 3.721 0.017 . 835 101 101 LEU HB2 H 1.151 0.009 . 836 101 101 LEU HB3 H 2.114 0.018 . 837 101 101 LEU HG H 1.803 0.007 . 838 101 101 LEU HD1 H 0.700 0.011 . 839 101 101 LEU CA C 54.425 0.126 . 840 101 101 LEU CB C 41.188 0.136 . 841 101 101 LEU CG C 23.969 0.000 . 842 101 101 LEU CD1 C 21.955 0.084 . 843 102 102 GLY H H 8.591 0.010 . 844 102 102 GLY HA2 H 3.366 0.005 . 845 102 102 GLY HA3 H 4.144 0.013 . 846 102 102 GLY CA C 45.327 0.160 . 847 102 102 GLY N N 105.787 0.018 . 848 103 103 GLU H H 7.473 0.006 . 849 103 103 GLU HA H 4.074 0.010 . 850 103 103 GLU HB2 H 2.064 0.012 . 851 103 103 GLU HB3 H 2.020 0.007 . 852 103 103 GLU HG2 H 2.341 0.010 . 853 103 103 GLU HG3 H 2.367 0.005 . 854 103 103 GLU CA C 55.446 0.299 . 855 103 103 GLU CB C 27.379 0.139 . 856 103 103 GLU CG C 34.184 0.040 . 857 103 103 GLU N N 116.446 0.023 . 858 104 104 VAL H H 7.029 0.006 . 859 104 104 VAL HA H 4.758 0.015 . 860 104 104 VAL HB H 2.245 0.007 . 861 104 104 VAL HG1 H 0.778 0.012 . 862 104 104 VAL HG2 H 0.801 0.005 . 863 104 104 VAL CA C 57.855 0.102 . 864 104 104 VAL CB C 30.878 0.012 . 865 104 104 VAL CG1 C 17.717 0.087 . 866 104 104 VAL CG2 C 18.466 0.055 . 867 104 104 VAL N N 108.360 0.039 . 868 105 105 ILE H H 7.206 0.015 . 869 105 105 ILE HA H 3.747 0.016 . 870 105 105 ILE HB H 1.280 0.006 . 871 105 105 ILE HG12 H 0.306 0.002 . 872 105 105 ILE HG13 H 1.960 0.000 . 873 105 105 ILE HG2 H 0.099 0.000 . 874 105 105 ILE HD1 H 0.478 0.004 . 875 105 105 ILE CA C 58.400 0.160 . 876 105 105 ILE CB C 35.416 0.089 . 877 105 105 ILE CG1 C 27.987 0.064 . 878 105 105 ILE CG2 C 20.047 0.000 . 879 105 105 ILE CD1 C 11.599 0.016 . 880 105 105 ILE N N 123.811 0.030 . 881 106 106 GLN H H 8.558 0.012 . 882 106 106 GLN HA H 3.656 0.015 . 883 106 106 GLN HB2 H 1.689 0.016 . 884 106 106 GLN HB3 H 1.878 0.005 . 885 106 106 GLN HG2 H 1.861 0.013 . 886 106 106 GLN HG3 H 2.124 0.013 . 887 106 106 GLN HE21 H 6.371 0.013 . 888 106 106 GLN HE22 H 6.870 0.000 . 889 106 106 GLN CA C 58.333 0.153 . 890 106 106 GLN CB C 26.892 0.000 . 891 106 106 GLN CG C 33.873 0.162 . 892 106 106 GLN N N 121.096 0.033 . 893 106 106 GLN NE2 N 110.124 0.063 . 894 107 107 GLU H H 7.771 0.011 . 895 107 107 GLU HA H 3.836 0.005 . 896 107 107 GLU HB2 H 1.926 0.007 . 897 107 107 GLU HB3 H 2.083 0.013 . 898 107 107 GLU HG2 H 1.927 0.005 . 899 107 107 GLU HG3 H 2.213 0.006 . 900 107 107 GLU CA C 56.588 0.167 . 901 107 107 GLU CB C 26.534 0.072 . 902 107 107 GLU CG C 32.606 0.127 . 903 107 107 GLU N N 122.741 0.048 . 904 108 108 LEU H H 8.014 0.013 . 905 108 108 LEU HA H 3.979 0.008 . 906 108 108 LEU HB2 H 1.193 0.006 . 907 108 108 LEU HB3 H 1.617 0.013 . 908 108 108 LEU HG H 1.875 0.002 . 909 108 108 LEU HD1 H 0.652 0.007 . 910 108 108 LEU HD2 H 0.803 0.000 . 911 108 108 LEU CA C 54.794 0.126 . 912 108 108 LEU CB C 38.497 0.141 . 913 108 108 LEU CD1 C 18.694 0.084 . 914 108 108 LEU N N 116.584 0.036 . 915 109 109 LEU H H 8.809 0.018 . 916 109 109 LEU HA H 3.840 0.007 . 917 109 109 LEU HB2 H 1.107 0.013 . 918 109 109 LEU HB3 H 2.096 0.013 . 919 109 109 LEU HG H 0.594 0.003 . 920 109 109 LEU HD1 H 1.293 0.012 . 921 109 109 LEU HD2 H 0.847 0.006 . 922 109 109 LEU CA C 55.706 0.230 . 923 109 109 LEU CB C 41.322 0.111 . 924 109 109 LEU CG C 25.066 0.056 . 925 109 109 LEU CD1 C 17.693 0.180 . 926 109 109 LEU CD2 C 22.243 0.100 . 927 109 109 LEU N N 118.725 0.092 . 928 110 110 SER H H 8.172 0.015 . 929 110 110 SER HA H 3.847 0.010 . 930 110 110 SER HB2 H 3.765 0.006 . 931 110 110 SER HB3 H 3.765 0.006 . 932 110 110 SER CA C 60.127 0.050 . 933 110 110 SER CB C 60.300 0.044 . 934 110 110 SER N N 114.085 0.051 . 935 111 111 ASP H H 7.629 0.020 . 936 111 111 ASP HA H 4.354 0.015 . 937 111 111 ASP HB2 H 2.420 0.009 . 938 111 111 ASP HB3 H 2.624 0.015 . 939 111 111 ASP CA C 54.767 0.011 . 940 111 111 ASP CB C 39.744 0.142 . 941 111 111 ASP N N 120.466 0.224 . 942 112 112 ALA H H 7.659 0.013 . 943 112 112 ALA HA H 3.591 0.017 . 944 112 112 ALA HB H 1.296 0.007 . 945 112 112 ALA CA C 52.735 0.115 . 946 112 112 ALA CB C 17.647 0.163 . 947 112 112 ALA N N 117.326 0.193 . 948 113 113 ILE H H 8.679 0.016 . 949 113 113 ILE HA H 3.226 0.017 . 950 113 113 ILE HB H 1.650 0.010 . 951 113 113 ILE HG12 H 0.675 0.009 . 952 113 113 ILE HG13 H 1.913 0.021 . 953 113 113 ILE HD1 H 0.548 0.007 . 954 113 113 ILE CA C 63.680 0.213 . 955 113 113 ILE CB C 36.160 0.071 . 956 113 113 ILE CG1 C 29.418 0.041 . 957 113 113 ILE CD1 C 13.619 0.089 . 958 113 113 ILE N N 119.010 0.030 . 959 114 114 ALA H H 7.717 0.008 . 960 114 114 ALA HA H 3.905 0.011 . 961 114 114 ALA HB H 1.398 0.009 . 962 114 114 ALA CA C 52.524 0.110 . 963 114 114 ALA CB C 16.131 0.050 . 964 114 114 ALA N N 120.054 0.025 . 965 115 115 LYS H H 7.251 0.012 . 966 115 115 LYS HA H 4.083 0.005 . 967 115 115 LYS HB2 H 1.381 0.019 . 968 115 115 LYS HB3 H 1.839 0.012 . 969 115 115 LYS HE2 H 2.851 0.001 . 970 115 115 LYS HE3 H 2.851 0.001 . 971 115 115 LYS CA C 53.965 0.127 . 972 115 115 LYS CB C 31.636 0.097 . 973 115 115 LYS N N 113.895 0.055 . 974 116 116 SER H H 7.132 0.011 . 975 116 116 SER HA H 4.510 0.008 . 976 116 116 SER HB2 H 3.798 0.011 . 977 116 116 SER HB3 H 4.036 0.008 . 978 116 116 SER CA C 57.848 0.115 . 979 116 116 SER CB C 63.380 0.168 . 980 116 116 SER N N 115.838 0.033 . 981 117 117 ASN H H 8.450 0.013 . 982 117 117 ASN HA H 4.523 0.013 . 983 117 117 ASN HB2 H 2.764 0.008 . 984 117 117 ASN HB3 H 3.157 0.016 . 985 117 117 ASN HD21 H 6.236 0.005 . 986 117 117 ASN HD22 H 7.217 0.004 . 987 117 117 ASN CA C 49.342 0.185 . 988 117 117 ASN CB C 35.282 0.087 . 989 117 117 ASN N N 119.723 0.024 . 990 117 117 ASN ND2 N 109.862 0.142 . 991 118 118 GLN H H 8.424 0.009 . 992 118 118 GLN HA H 3.776 0.007 . 993 118 118 GLN HB2 H 2.019 0.010 . 994 118 118 GLN HB3 H 2.019 0.010 . 995 118 118 GLN HG2 H 2.366 0.000 . 996 118 118 GLN HG3 H 2.366 0.000 . 997 118 118 GLN CA C 57.184 0.005 . 998 118 118 GLN CB C 31.536 0.029 . 999 118 118 GLN N N 117.542 0.068 . 1000 119 119 ASP H H 7.970 0.010 . 1001 119 119 ASP HA H 4.294 0.006 . 1002 119 119 ASP HB2 H 2.607 0.008 . 1003 119 119 ASP HB3 H 2.607 0.008 . 1004 119 119 ASP CA C 54.593 0.006 . 1005 119 119 ASP CB C 38.903 0.105 . 1006 119 119 ASP N N 119.300 0.031 . 1007 120 120 HIS H H 8.710 0.010 . 1008 120 120 HIS HA H 4.334 0.007 . 1009 120 120 HIS HB2 H 2.802 0.008 . 1010 120 120 HIS HB3 H 3.260 0.019 . 1011 120 120 HIS HD2 H 6.853 0.015 . 1012 120 120 HIS CA C 55.758 0.157 . 1013 120 120 HIS CB C 27.728 0.070 . 1014 120 120 HIS N N 118.873 0.045 . 1015 121 121 LYS H H 8.996 0.014 . 1016 121 121 LYS HA H 3.768 0.009 . 1017 121 121 LYS HB2 H 1.850 0.014 . 1018 121 121 LYS HB3 H 2.065 0.009 . 1019 121 121 LYS HG2 H 1.372 0.010 . 1020 121 121 LYS HG3 H 1.586 0.009 . 1021 121 121 LYS HD2 H 1.499 0.016 . 1022 121 121 LYS HD3 H 1.635 0.009 . 1023 121 121 LYS CA C 59.679 0.191 . 1024 121 121 LYS CB C 30.924 0.065 . 1025 121 121 LYS CG C 24.566 0.221 . 1026 121 121 LYS CD C 27.123 0.095 . 1027 121 121 LYS N N 120.748 0.036 . 1028 122 122 GLU H H 7.616 0.009 . 1029 122 122 GLU HA H 4.062 0.009 . 1030 122 122 GLU HB2 H 2.020 0.005 . 1031 122 122 GLU HB3 H 2.123 0.005 . 1032 122 122 GLU HG2 H 2.161 0.004 . 1033 122 122 GLU HG3 H 2.296 0.011 . 1034 122 122 GLU CA C 56.105 0.181 . 1035 122 122 GLU CB C 26.640 0.060 . 1036 122 122 GLU CG C 33.260 0.088 . 1037 122 122 GLU N N 117.889 0.013 . 1038 123 123 LYS H H 7.548 0.011 . 1039 123 123 LYS HA H 3.959 0.016 . 1040 123 123 LYS HB2 H 1.891 0.014 . 1041 123 123 LYS HB3 H 1.891 0.014 . 1042 123 123 LYS HG2 H 1.613 0.004 . 1043 123 123 LYS HG3 H 1.613 0.004 . 1044 123 123 LYS HE2 H 3.059 0.000 . 1045 123 123 LYS HE3 H 3.059 0.000 . 1046 123 123 LYS CA C 56.602 0.022 . 1047 123 123 LYS CB C 30.223 0.000 . 1048 123 123 LYS CG C 24.022 0.000 . 1049 123 123 LYS N N 119.116 0.029 . 1050 124 124 ILE H H 8.363 0.016 . 1051 124 124 ILE HA H 3.225 0.013 . 1052 124 124 ILE HB H 1.920 0.012 . 1053 124 124 ILE HG12 H 0.106 0.008 . 1054 124 124 ILE HG13 H 0.106 0.008 . 1055 124 124 ILE HG2 H 0.603 0.007 . 1056 124 124 ILE HD1 H 0.549 0.004 . 1057 124 124 ILE CA C 63.666 0.260 . 1058 124 124 ILE CB C 34.742 0.089 . 1059 124 124 ILE CG1 C 20.046 0.032 . 1060 124 124 ILE CG2 C 15.498 0.050 . 1061 124 124 ILE CD1 C 13.449 0.078 . 1062 124 124 ILE N N 123.085 0.053 . 1063 125 125 ARG H H 7.998 0.010 . 1064 125 125 ARG HA H 3.105 0.013 . 1065 125 125 ARG HB2 H 0.966 0.011 . 1066 125 125 ARG HB3 H 1.713 0.008 . 1067 125 125 ARG HG2 H 0.966 0.009 . 1068 125 125 ARG HG3 H 0.420 0.003 . 1069 125 125 ARG HD2 H 2.744 0.004 . 1070 125 125 ARG HD3 H 2.453 0.004 . 1071 125 125 ARG CA C 58.024 0.095 . 1072 125 125 ARG CB C 31.971 0.004 . 1073 125 125 ARG CG C 24.448 0.019 . 1074 125 125 ARG CD C 40.428 0.090 . 1075 125 125 ARG N N 122.183 0.023 . 1076 126 126 MET H H 7.459 0.014 . 1077 126 126 MET HA H 3.972 0.005 . 1078 126 126 MET HB2 H 2.423 0.008 . 1079 126 126 MET HB3 H 2.614 0.006 . 1080 126 126 MET HG2 H 1.962 0.019 . 1081 126 126 MET HG3 H 1.962 0.019 . 1082 126 126 MET HE H 1.924 0.012 . 1083 126 126 MET CA C 55.879 0.113 . 1084 126 126 MET CB C 29.856 0.055 . 1085 126 126 MET CG C 30.903 0.034 . 1086 126 126 MET CE C 14.459 0.041 . 1087 126 126 MET N N 115.183 0.006 . 1088 127 127 LEU H H 7.490 0.011 . 1089 127 127 LEU HA H 3.553 0.012 . 1090 127 127 LEU HB2 H 1.044 0.023 . 1091 127 127 LEU HB3 H 1.253 0.007 . 1092 127 127 LEU HG H 0.894 0.000 . 1093 127 127 LEU HD1 H 0.502 0.008 . 1094 127 127 LEU HD2 H 0.326 0.006 . 1095 127 127 LEU CA C 54.799 0.131 . 1096 127 127 LEU CB C 39.281 0.065 . 1097 127 127 LEU CD1 C 21.066 0.000 . 1098 127 127 LEU CD2 C 23.439 0.041 . 1099 127 127 LEU N N 122.400 0.046 . 1100 128 128 LEU H H 7.833 0.000 . 1101 128 128 LEU HA H 3.689 0.000 . 1102 128 128 LEU HB2 H 1.307 0.006 . 1103 128 128 LEU HB3 H 1.891 0.007 . 1104 128 128 LEU HG H 1.708 0.000 . 1105 128 128 LEU HD1 H 1.907 0.017 . 1106 128 128 LEU HD2 H 1.004 0.004 . 1107 128 128 LEU CA C 54.949 0.000 . 1108 128 128 LEU CB C 38.809 0.048 . 1109 128 128 LEU CD1 C 14.946 0.049 . 1110 128 128 LEU CD2 C 19.652 0.000 . 1111 129 129 ASP H H 7.049 0.018 . 1112 129 129 ASP HA H 4.223 0.001 . 1113 129 129 ASP HB2 H 2.602 0.002 . 1114 129 129 ASP HB3 H 2.777 0.009 . 1115 129 129 ASP CA C 52.599 0.000 . 1116 129 129 ASP CB C 37.862 0.094 . 1117 129 129 ASP N N 116.938 0.063 . 1118 130 130 ILE H H 7.676 0.000 . 1119 130 130 ILE HA H 3.660 0.019 . 1120 130 130 ILE HB H 1.911 0.009 . 1121 130 130 ILE HG12 H 1.000 0.012 . 1122 130 130 ILE HG13 H 1.450 0.003 . 1123 130 130 ILE HG2 H 0.779 0.007 . 1124 130 130 ILE HD1 H 0.338 0.003 . 1125 130 130 ILE CB C 34.774 0.025 . 1126 130 130 ILE CG1 C 26.127 0.048 . 1127 130 130 ILE CG2 C 13.944 0.179 . 1128 130 130 ILE CD1 C 10.286 0.027 . 1129 130 130 ILE N N 124.125 0.000 . 1130 131 131 TRP H H 8.841 0.012 . 1131 131 131 TRP HA H 3.663 0.010 . 1132 131 131 TRP CA C 61.838 0.095 . 1133 131 131 TRP N N 125.455 0.091 . 1134 132 132 ASP H H 7.546 0.007 . 1135 132 132 ASP HA H 3.789 0.003 . 1136 132 132 ASP HB2 H 2.760 0.022 . 1137 132 132 ASP HB3 H 3.054 0.006 . 1138 132 132 ASP CA C 55.588 0.000 . 1139 132 132 ASP N N 109.207 0.060 . 1140 133 133 ARG H H 8.137 0.007 . 1141 133 133 ARG HA H 3.895 0.008 . 1142 133 133 ARG HB2 H 1.815 0.011 . 1143 133 133 ARG HB3 H 1.815 0.011 . 1144 133 133 ARG HD2 H 3.050 0.015 . 1145 133 133 ARG HD3 H 3.050 0.015 . 1146 133 133 ARG N N 117.715 0.058 . 1147 134 134 SER H H 8.304 0.005 . 1148 134 134 SER HA H 4.185 0.002 . 1149 134 134 SER N N 110.755 0.058 . 1150 135 135 GLY H H 8.156 0.009 . 1151 135 135 GLY HA2 H 3.852 0.000 . 1152 135 135 GLY HA3 H 3.852 0.000 . 1153 135 135 GLY CA C 42.494 0.015 . 1154 135 135 GLY N N 108.620 0.081 . 1155 136 136 LEU H H 8.223 0.017 . 1156 136 136 LEU HG H 1.532 0.000 . 1157 136 136 LEU N N 108.782 0.084 . 1158 138 138 GLN HA H 4.699 0.011 . 1159 138 138 GLN HB2 H 2.643 0.000 . 1160 138 138 GLN HB3 H 2.751 0.000 . 1161 138 138 GLN HE22 H 6.874 0.009 . 1162 139 139 LYS H H 7.503 0.003 . 1163 139 139 LYS HA H 4.313 0.007 . 1164 139 139 LYS HB2 H 1.850 0.039 . 1165 139 139 LYS HB3 H 1.850 0.039 . 1166 139 139 LYS HG2 H 1.130 0.000 . 1167 139 139 LYS HG3 H 1.266 0.005 . 1168 139 139 LYS HD2 H 1.475 0.013 . 1169 139 139 LYS HD3 H 1.642 0.006 . 1170 139 139 LYS HE2 H 3.280 0.005 . 1171 139 139 LYS HE3 H 3.513 0.008 . 1172 139 139 LYS CA C 51.636 0.102 . 1173 139 139 LYS CD C 30.350 0.067 . 1174 139 139 LYS CE C 47.649 0.040 . 1175 139 139 LYS N N 120.713 0.054 . 1176 140 140 SER H H 8.597 0.007 . 1177 140 140 SER HA H 3.921 0.008 . 1178 140 140 SER HB2 H 3.737 0.004 . 1179 140 140 SER HB3 H 3.737 0.004 . 1180 140 140 SER CA C 58.620 0.000 . 1181 140 140 SER N N 125.578 0.081 . 1182 141 141 TYR H H 7.040 0.006 . 1183 141 141 TYR HA H 4.455 0.009 . 1184 141 141 TYR HB2 H 2.689 0.019 . 1185 141 141 TYR HB3 H 3.337 0.008 . 1186 141 141 TYR CA C 54.721 0.012 . 1187 141 141 TYR N N 123.049 0.022 . 1188 142 142 LEU H H 7.332 0.011 . 1189 142 142 LEU HA H 4.453 0.008 . 1190 142 142 LEU HB2 H 1.899 0.004 . 1191 142 142 LEU HB3 H 1.899 0.004 . 1192 142 142 LEU HG H 1.334 0.000 . 1193 142 142 LEU HD1 H 1.036 0.036 . 1194 142 142 LEU HD2 H 2.003 0.021 . 1195 142 142 LEU N N 116.973 0.035 . 1196 143 143 ASN HD22 H 6.655 0.015 . 1197 143 143 ASN CA C 55.555 0.000 . 1198 144 144 ALA H H 7.694 0.015 . 1199 144 144 ALA HA H 4.101 0.007 . 1200 144 144 ALA HB H 1.477 0.008 . 1201 144 144 ALA CA C 52.882 0.123 . 1202 144 144 ALA CB C 15.390 0.062 . 1203 145 145 ILE H H 7.212 0.033 . 1204 145 145 ILE HA H 3.829 0.009 . 1205 145 145 ILE HB H 2.278 0.013 . 1206 145 145 ILE HG12 H 1.335 0.012 . 1207 145 145 ILE HG13 H 1.875 0.012 . 1208 145 145 ILE HG2 H 0.742 0.004 . 1209 145 145 ILE HD1 H 0.738 0.004 . 1210 145 145 ILE CA C 58.344 0.208 . 1211 145 145 ILE CG2 C 16.131 0.102 . 1212 145 145 ILE CD1 C 6.442 0.070 . 1213 145 145 ILE N N 117.746 0.121 . 1214 146 146 ARG H H 8.468 0.009 . 1215 146 146 ARG HA H 3.895 0.016 . 1216 146 146 ARG HB2 H 1.938 0.004 . 1217 146 146 ARG HB3 H 1.938 0.004 . 1218 146 146 ARG HG2 H 1.466 0.008 . 1219 146 146 ARG HG3 H 1.790 0.014 . 1220 146 146 ARG HD2 H 3.096 0.000 . 1221 146 146 ARG HD3 H 3.096 0.000 . 1222 146 146 ARG CA C 58.438 0.169 . 1223 146 146 ARG CB C 27.783 0.021 . 1224 146 146 ARG N N 121.072 0.089 . 1225 147 147 SER H H 8.183 0.013 . 1226 147 147 SER HA H 4.162 0.011 . 1227 147 147 SER HB2 H 3.830 0.008 . 1228 147 147 SER HB3 H 3.830 0.008 . 1229 147 147 SER CA C 58.642 0.195 . 1230 147 147 SER CB C 60.902 0.014 . 1231 147 147 SER N N 111.818 0.020 . 1232 148 148 LYS H H 7.843 0.008 . 1233 148 148 LYS HA H 4.126 0.018 . 1234 148 148 LYS HB2 H 1.834 0.015 . 1235 148 148 LYS HB3 H 1.834 0.015 . 1236 148 148 LYS CA C 56.017 0.000 . 1237 148 148 LYS N N 118.640 0.037 . 1238 149 149 CYS H H 8.283 0.006 . 1239 149 149 CYS HA H 4.142 0.016 . 1240 149 149 CYS HB2 H 2.130 0.002 . 1241 149 149 CYS HB3 H 2.301 0.014 . 1242 149 149 CYS N N 113.294 0.017 . 1243 150 150 PHE H H 7.452 0.007 . 1244 150 150 PHE HA H 4.840 0.022 . 1245 150 150 PHE HB2 H 2.827 0.008 . 1246 150 150 PHE HB3 H 3.317 0.003 . 1247 150 150 PHE CA C 54.200 0.000 . 1248 150 150 PHE N N 116.120 0.034 . 1249 151 151 ALA H H 7.722 0.013 . 1250 151 151 ALA HA H 4.176 0.008 . 1251 151 151 ALA HB H 1.320 0.005 . 1252 151 151 ALA CA C 50.641 0.122 . 1253 151 151 ALA CB C 15.937 0.098 . 1254 151 151 ALA N N 122.612 0.080 . 1255 152 152 MET H H 8.107 0.023 . 1256 152 152 MET HA H 4.266 0.013 . 1257 152 152 MET HB2 H 1.745 0.016 . 1258 152 152 MET HB3 H 1.902 0.005 . 1259 152 152 MET HG2 H 2.372 0.013 . 1260 152 152 MET HG3 H 2.445 0.012 . 1261 152 152 MET CA C 53.482 0.137 . 1262 152 152 MET CB C 30.488 0.086 . 1263 152 152 MET CG C 29.747 0.136 . 1264 152 152 MET N N 118.267 0.046 . 1265 153 153 ASP H H 8.299 0.011 . 1266 153 153 ASP HA H 4.479 0.004 . 1267 153 153 ASP HB2 H 2.491 0.022 . 1268 153 153 ASP HB3 H 2.626 0.027 . 1269 153 153 ASP CA C 51.629 0.123 . 1270 153 153 ASP CB C 38.460 0.108 . 1271 153 153 ASP N N 121.689 0.087 . 1272 154 154 LEU H H 8.078 0.019 . 1273 154 154 LEU HA H 4.109 0.006 . 1274 154 154 LEU HB2 H 1.401 0.016 . 1275 154 154 LEU HB3 H 1.463 0.009 . 1276 154 154 LEU HD1 H 0.679 0.008 . 1277 154 154 LEU HD2 H 0.747 0.011 . 1278 154 154 LEU CA C 52.866 0.140 . 1279 154 154 LEU CB C 39.716 0.111 . 1280 154 154 LEU CD1 C 20.757 0.099 . 1281 154 154 LEU CD2 C 22.823 0.068 . 1282 154 154 LEU N N 122.366 0.064 . 1283 155 155 GLU H H 8.177 0.018 . 1284 155 155 GLU HA H 3.993 0.006 . 1285 155 155 GLU HB2 H 1.732 0.009 . 1286 155 155 GLU HB3 H 1.732 0.009 . 1287 155 155 GLU HG2 H 1.955 0.011 . 1288 155 155 GLU HG3 H 2.042 0.007 . 1289 155 155 GLU CA C 54.299 0.153 . 1290 155 155 GLU CB C 27.634 0.000 . 1291 155 155 GLU CG C 33.694 0.102 . 1292 155 155 GLU N N 120.092 0.073 . 1293 156 156 HIS H H 8.008 0.017 . 1294 156 156 HIS HA H 4.231 0.014 . 1295 156 156 HIS HB2 H 1.935 0.012 . 1296 156 156 HIS HB3 H 1.935 0.012 . 1297 156 156 HIS CA C 53.443 0.001 . 1298 156 156 HIS N N 118.980 0.012 . 1299 157 157 HIS H H 8.575 0.010 . 1300 157 157 HIS HA H 4.430 0.009 . 1301 157 157 HIS HB2 H 2.895 0.026 . 1302 157 157 HIS HB3 H 2.895 0.026 . 1303 157 157 HIS CA C 53.252 0.002 . 1304 157 157 HIS N N 121.878 0.084 . 1305 158 158 HIS H H 7.858 0.043 . 1306 158 158 HIS HA H 4.703 0.005 . 1307 158 158 HIS HB2 H 2.869 0.000 . 1308 158 158 HIS HB3 H 2.869 0.000 . 1309 158 158 HIS CA C 54.628 0.000 . 1310 158 158 HIS N N 125.581 0.099 . 1311 159 159 HIS H H 8.332 0.001 . 1312 159 159 HIS HB2 H 2.613 0.000 . 1313 159 159 HIS HB3 H 2.613 0.000 . 1314 159 159 HIS N N 121.898 0.022 . 1315 160 160 HIS HA H 4.527 0.000 . stop_ save_