data_15485 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Segmental isotope labeling of Npl3 ; _BMRB_accession_number 15485 _BMRB_flat_file_name bmr15485.str _Entry_type original _Submission_date 2007-09-24 _Accession_date 2007-09-24 _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 Skrisovska Lenka . . 2 Allain Frederic H-T. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 433 "13C chemical shifts" 237 "15N chemical shifts" 73 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-06-26 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 15487 'Npl3p RRM2' stop_ _Original_release_date 2008-06-26 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Improved segmental isotope labeling methods for the NMR study of multidomain or large proteins: application to the RRMs of Npl3p and hnRNP L.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17936301 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Skrisovska Lenka . . 2 Allain Frederic H-T. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 375 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 151 _Page_last 164 _Year 2008 _Details . loop_ _Keyword EPL NMR 'Segmental labeling' 'Structural Biology' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Npl3 RRM1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'RRM 1' $Npl3_RRM1 stop_ _System_molecular_weight 12239 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 'RRM 1' stop_ loop_ _Biological_function 'RNA recognition motif' stop_ _Database_query_date . _Details 'RNA binding protein, RNA recognition motif' save_ ######################## # Monomeric polymers # ######################## save_Npl3_RRM1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Npl3_RRM1 _Molecular_mass 12239 _Mol_thiol_state 'all free' loop_ _Biological_function 'RNA binding protein' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 108 _Mol_residue_sequence ; MGSSHHHHHHSSGLVPRGSH MHHRQEGELSNTRLFVRPFP LDVQESELNEIFGPFGPMKE VKILNGFAFVEFEEAESAAK AIEEVHGKSFANQPLEVVYS KLPAKRYR ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 SER 4 SER 5 HIS 6 HIS 7 HIS 8 HIS 9 HIS 10 HIS 11 SER 12 SER 13 GLY 14 LEU 15 VAL 16 PRO 17 ARG 18 GLY 19 SER 20 HIS 21 MET 22 HIS 23 HIS 24 ARG 25 GLN 26 GLU 27 GLY 28 GLU 29 LEU 30 SER 31 ASN 32 THR 33 ARG 34 LEU 35 PHE 36 VAL 37 ARG 38 PRO 39 PHE 40 PRO 41 LEU 42 ASP 43 VAL 44 GLN 45 GLU 46 SER 47 GLU 48 LEU 49 ASN 50 GLU 51 ILE 52 PHE 53 GLY 54 PRO 55 PHE 56 GLY 57 PRO 58 MET 59 LYS 60 GLU 61 VAL 62 LYS 63 ILE 64 LEU 65 ASN 66 GLY 67 PHE 68 ALA 69 PHE 70 VAL 71 GLU 72 PHE 73 GLU 74 GLU 75 ALA 76 GLU 77 SER 78 ALA 79 ALA 80 LYS 81 ALA 82 ILE 83 GLU 84 GLU 85 VAL 86 HIS 87 GLY 88 LYS 89 SER 90 PHE 91 ALA 92 ASN 93 GLN 94 PRO 95 LEU 96 GLU 97 VAL 98 VAL 99 TYR 100 SER 101 LYS 102 LEU 103 PRO 104 ALA 105 LYS 106 ARG 107 TYR 108 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-03-29 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 2JVO "Segmental Isotope Labeling Of Npl3" 100.00 108 100.00 100.00 1.47e-70 PDB 2OSQ "Nmr Structure Of Rrm-1 Of Yeast Npl3 Protein" 68.52 74 100.00 100.00 1.10e-43 EMBL CAA46817 "nucleolar protein [Saccharomyces cerevisiae]" 81.48 414 100.00 100.00 2.58e-52 EMBL CAA50291 "Mts1p [Saccharomyces cerevisiae]" 81.48 414 100.00 100.00 2.58e-52 EMBL CAY78932 "Npl3p [Saccharomyces cerevisiae EC1118]" 81.48 414 100.00 100.00 2.58e-52 GB AAA34818 "Npl3p [Saccharomyces cerevisiae]" 81.48 414 100.00 100.00 2.58e-52 GB AAB64865 "Npl3p: nucleolar RNA processing and export protein [Saccharomyces cerevisiae]" 81.48 414 100.00 100.00 2.58e-52 GB AHY75384 "Npl3p [Saccharomyces cerevisiae YJM993]" 81.48 414 100.00 100.00 2.58e-52 GB AJP38110 "Npl3p [Saccharomyces cerevisiae YJM1078]" 81.48 414 100.00 100.00 2.58e-52 GB AJU58232 "Npl3p [Saccharomyces cerevisiae YJM189]" 81.48 414 100.00 100.00 2.58e-52 REF NP_010720 "mRNA-binding protein NPL3 [Saccharomyces cerevisiae S288c]" 81.48 414 100.00 100.00 2.58e-52 SP Q01560 "RecName: Full=Nucleolar protein 3; AltName: Full=Mitochondrial targeting suppressor 1 protein; AltName: Full=Nuclear polyadenyl" 81.48 414 100.00 100.00 2.58e-52 TPG DAA12270 "TPA: mRNA-binding protein NPL3 [Saccharomyces cerevisiae S288c]" 81.48 414 100.00 100.00 2.58e-52 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Npl3_RRM1 '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 $Npl3_RRM1 'recombinant technology' . Escherichia coli 'BL21 codon+ RIL' 'pET28 a+' 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 $Npl3_RRM1 1 mM '[U-13C; U-15N]' H2O 90 % . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Npl3_RRM1 1 mM '[U-13C; U-15N]' D2O 100 % . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Npl3_RRM1 1 mM [U-15N] H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_ATNOS_CANDID _Saveframe_category software _Name ATHNOS-CANDID _Version . loop_ _Vendor _Address _Electronic_address 'T. Herrmann' 'ETH Zurich' . stop_ loop_ _Task 'automated NOE assignment' 'automated peak picking' 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details 'equipped with cryoprobe' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _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_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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' 0.2 . M pH 7 . pH pressure 1 . atm temperature 303 . 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 water H 1 protons ppm 4.7 internal direct . . . 1.0 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_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-13C NOESY' '3D 1H-15N NOESY' '2D 1H-13C HSQC' 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 'RRM 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 29 29 LEU H H 8.230 0.017 . 2 29 29 LEU HA H 4.582 0.010 . 3 29 29 LEU HB2 H 1.426 0.004 . 4 29 29 LEU HB3 H 1.500 0.004 . 5 29 29 LEU HD1 H 0.745 0.004 . 6 29 29 LEU HD2 H 0.893 0.006 . 7 29 29 LEU HG H 1.595 0.011 . 8 29 29 LEU CA C 52.261 0.142 . 9 29 29 LEU CB C 41.236 0.150 . 10 29 29 LEU CD1 C 16.087 0.069 . 11 29 29 LEU CD2 C 22.717 0.089 . 12 29 29 LEU CG C 24.849 0.028 . 13 29 29 LEU N N 115.993 0.017 . 14 30 30 SER H H 8.479 0.007 . 15 30 30 SER HA H 4.262 0.003 . 16 30 30 SER HB2 H 3.825 0.010 . 17 30 30 SER HB3 H 3.977 0.006 . 18 30 30 SER CA C 55.928 0.229 . 19 30 30 SER CB C 61.993 0.236 . 20 30 30 SER N N 109.497 0.006 . 21 31 31 ASN H H 8.212 0.006 . 22 31 31 ASN HA H 4.589 0.015 . 23 31 31 ASN HB2 H 2.653 0.006 . 24 31 31 ASN HB3 H 2.831 0.008 . 25 31 31 ASN HD21 H 6.728 0.003 . 26 31 31 ASN HD22 H 7.353 0.001 . 27 31 31 ASN CA C 50.930 0.219 . 28 31 31 ASN CB C 37.072 0.099 . 29 31 31 ASN N N 113.208 0.017 . 30 31 31 ASN ND2 N 104.501 0.003 . 31 32 32 THR H H 8.244 0.006 . 32 32 32 THR HA H 4.492 0.004 . 33 32 32 THR HB H 4.872 0.000 . 34 32 32 THR HG2 H 0.950 0.006 . 35 32 32 THR CA C 60.172 0.199 . 36 32 32 THR CB C 68.045 0.030 . 37 32 32 THR CG2 C 20.395 0.039 . 38 32 32 THR N N 101.753 0.053 . 39 33 33 ARG H H 8.442 0.007 . 40 33 33 ARG HA H 5.042 0.002 . 41 33 33 ARG HB2 H 1.425 0.012 . 42 33 33 ARG HB3 H 1.943 0.003 . 43 33 33 ARG HD2 H 2.986 0.009 . 44 33 33 ARG HD3 H 2.986 0.009 . 45 33 33 ARG HG2 H 1.538 0.003 . 46 33 33 ARG HG3 H 1.538 0.003 . 47 33 33 ARG CA C 53.693 0.199 . 48 33 33 ARG CB C 30.088 0.114 . 49 33 33 ARG CD C 41.703 0.122 . 50 33 33 ARG CG C 27.071 0.055 . 51 33 33 ARG N N 119.094 0.017 . 52 34 34 LEU H H 9.533 0.008 . 53 34 34 LEU HA H 5.154 0.006 . 54 34 34 LEU HB2 H 1.115 0.004 . 55 34 34 LEU HB3 H 1.627 0.006 . 56 34 34 LEU HD1 H 0.431 0.006 . 57 34 34 LEU HD2 H 0.773 0.009 . 58 34 34 LEU HG H 1.708 0.006 . 59 34 34 LEU CA C 51.165 0.176 . 60 34 34 LEU CB C 41.820 0.144 . 61 34 34 LEU CD1 C 21.991 0.061 . 62 34 34 LEU CD2 C 24.295 0.115 . 63 34 34 LEU CG C 24.745 0.048 . 64 34 34 LEU N N 121.115 0.032 . 65 35 35 PHE H H 9.402 0.004 . 66 35 35 PHE HA H 5.147 0.034 . 67 35 35 PHE HB2 H 2.828 0.015 . 68 35 35 PHE HB3 H 2.983 0.005 . 69 35 35 PHE HD1 H 6.752 0.004 . 70 35 35 PHE HD2 H 6.752 0.004 . 71 35 35 PHE CA C 53.422 0.134 . 72 35 35 PHE CB C 39.192 0.151 . 73 35 35 PHE N N 118.703 0.009 . 74 36 36 VAL H H 8.645 0.003 . 75 36 36 VAL HA H 5.148 0.024 . 76 36 36 VAL HB H 1.873 0.002 . 77 36 36 VAL HG1 H 0.830 0.007 . 78 36 36 VAL HG2 H 1.061 0.007 . 79 36 36 VAL CA C 58.185 0.211 . 80 36 36 VAL CB C 33.137 0.077 . 81 36 36 VAL CG1 C 20.527 0.070 . 82 36 36 VAL CG2 C 21.140 0.007 . 83 36 36 VAL N N 121.008 0.020 . 84 37 37 ARG H H 8.279 0.002 . 85 37 37 ARG HA H 4.442 0.001 . 86 37 37 ARG HB2 H 1.603 0.000 . 87 37 37 ARG HB3 H 1.670 0.002 . 88 37 37 ARG HD2 H 2.898 0.008 . 89 37 37 ARG HD3 H 3.034 0.010 . 90 37 37 ARG HG2 H 1.228 0.002 . 91 37 37 ARG HG3 H 1.387 0.007 . 92 37 37 ARG CA C 51.398 0.081 . 93 37 37 ARG CB C 29.228 0.091 . 94 37 37 ARG CD C 41.349 0.038 . 95 37 37 ARG CG C 22.511 0.062 . 96 37 37 ARG N N 116.711 0.034 . 97 38 38 PRO HA H 4.805 0.005 . 98 38 38 PRO HB2 H 1.933 0.006 . 99 38 38 PRO HB3 H 2.125 0.004 . 100 38 38 PRO HD2 H 3.532 0.016 . 101 38 38 PRO HD3 H 3.532 0.016 . 102 38 38 PRO HG2 H 1.843 0.004 . 103 38 38 PRO HG3 H 1.843 0.004 . 104 38 38 PRO CA C 59.578 0.238 . 105 38 38 PRO CB C 32.374 0.128 . 106 38 38 PRO CD C 50.070 0.000 . 107 38 38 PRO CG C 21.461 0.069 . 108 39 39 PHE H H 7.375 0.004 . 109 39 39 PHE HA H 5.004 0.004 . 110 39 39 PHE HB2 H 2.066 0.007 . 111 39 39 PHE HB3 H 3.002 0.010 . 112 39 39 PHE HD1 H 6.644 0.011 . 113 39 39 PHE HD2 H 6.644 0.011 . 114 39 39 PHE HE1 H 6.448 0.007 . 115 39 39 PHE HE2 H 6.448 0.007 . 116 39 39 PHE CA C 53.637 0.200 . 117 39 39 PHE CB C 41.171 0.160 . 118 39 39 PHE CE1 C 126.674 0.040 . 119 39 39 PHE N N 107.000 0.001 . 120 40 40 PRO HA H 4.603 0.012 . 121 40 40 PRO HB2 H 2.055 0.005 . 122 40 40 PRO HB3 H 2.534 0.006 . 123 40 40 PRO CA C 60.454 0.129 . 124 40 40 PRO CB C 30.775 0.080 . 125 41 41 LEU H H 8.739 0.007 . 126 41 41 LEU HA H 4.173 0.005 . 127 41 41 LEU HB2 H 1.584 0.007 . 128 41 41 LEU HB3 H 1.705 0.009 . 129 41 41 LEU HD1 H 0.858 0.005 . 130 41 41 LEU HD2 H 0.945 0.003 . 131 41 41 LEU HG H 1.799 0.005 . 132 41 41 LEU CA C 55.086 0.177 . 133 41 41 LEU CB C 39.088 0.159 . 134 41 41 LEU CD1 C 20.517 0.081 . 135 41 41 LEU CD2 C 23.262 0.141 . 136 41 41 LEU CG C 25.351 0.074 . 137 41 41 LEU N N 115.799 0.003 . 138 42 42 ASP H H 8.156 0.003 . 139 42 42 ASP HA H 4.607 0.004 . 140 42 42 ASP HB2 H 2.507 0.004 . 141 42 42 ASP HB3 H 2.925 0.008 . 142 42 42 ASP CA C 50.680 0.250 . 143 42 42 ASP CB C 37.628 0.138 . 144 42 42 ASP N N 108.915 0.032 . 145 43 43 VAL H H 7.027 0.003 . 146 43 43 VAL HA H 4.163 0.004 . 147 43 43 VAL HB H 2.019 0.005 . 148 43 43 VAL HG1 H 0.515 0.004 . 149 43 43 VAL HG2 H 0.834 0.005 . 150 43 43 VAL CA C 60.434 0.149 . 151 43 43 VAL CB C 30.060 0.247 . 152 43 43 VAL CG1 C 18.203 0.037 . 153 43 43 VAL CG2 C 20.326 0.108 . 154 43 43 VAL N N 115.207 0.021 . 155 44 44 GLN H H 8.595 0.003 . 156 44 44 GLN HA H 4.612 0.004 . 157 44 44 GLN HB2 H 1.935 0.000 . 158 44 44 GLN HB3 H 1.935 0.000 . 159 44 44 GLN HE21 H 6.798 0.001 . 160 44 44 GLN HE22 H 7.459 0.003 . 161 44 44 GLN HG2 H 2.426 0.011 . 162 44 44 GLN HG3 H 2.426 0.011 . 163 44 44 GLN CA C 51.960 0.176 . 164 44 44 GLN CB C 29.655 0.000 . 165 44 44 GLN CG C 32.147 0.134 . 166 44 44 GLN N N 118.005 0.010 . 167 44 44 GLN NE2 N 108.105 0.010 . 168 45 45 GLU H H 9.162 0.007 . 169 45 45 GLU HA H 3.569 0.007 . 170 45 45 GLU HB2 H 1.946 0.006 . 171 45 45 GLU HB3 H 2.052 0.008 . 172 45 45 GLU HG2 H 2.160 0.005 . 173 45 45 GLU HG3 H 2.160 0.005 . 174 45 45 GLU CA C 59.018 0.249 . 175 45 45 GLU CB C 27.244 0.017 . 176 45 45 GLU CG C 34.529 0.056 . 177 45 45 GLU N N 118.103 0.006 . 178 46 46 SER HA H 4.069 0.015 . 179 46 46 SER HB2 H 3.906 0.000 . 180 46 46 SER HB3 H 3.906 0.000 . 181 46 46 SER CA C 59.419 0.129 . 182 47 47 GLU H H 7.277 0.004 . 183 47 47 GLU HA H 4.176 0.004 . 184 47 47 GLU HB2 H 2.042 0.002 . 185 47 47 GLU HB3 H 2.404 0.004 . 186 47 47 GLU HG2 H 2.282 0.013 . 187 47 47 GLU HG3 H 2.349 0.012 . 188 47 47 GLU CA C 57.316 0.204 . 189 47 47 GLU CB C 27.389 0.066 . 190 47 47 GLU CG C 36.344 0.107 . 191 47 47 GLU N N 115.996 0.009 . 192 48 48 LEU H H 7.090 0.001 . 193 48 48 LEU HA H 4.010 0.004 . 194 48 48 LEU HB2 H 1.414 0.004 . 195 48 48 LEU HB3 H 1.668 0.008 . 196 48 48 LEU HD1 H 0.697 0.006 . 197 48 48 LEU HD2 H 0.166 0.004 . 198 48 48 LEU HG H 1.241 0.005 . 199 48 48 LEU CA C 56.284 0.240 . 200 48 48 LEU CB C 39.317 0.095 . 201 48 48 LEU CD1 C 19.648 0.128 . 202 48 48 LEU CD2 C 23.120 0.055 . 203 48 48 LEU CG C 27.578 0.096 . 204 48 48 LEU N N 114.103 0.008 . 205 49 49 ASN H H 8.599 0.006 . 206 49 49 ASN HA H 4.302 0.005 . 207 49 49 ASN HB2 H 2.774 0.008 . 208 49 49 ASN HB3 H 2.835 0.007 . 209 49 49 ASN HD21 H 6.688 0.003 . 210 49 49 ASN HD22 H 7.297 0.004 . 211 49 49 ASN CA C 54.550 0.219 . 212 49 49 ASN CB C 35.917 0.095 . 213 49 49 ASN N N 113.807 0.017 . 214 49 49 ASN ND2 N 102.902 0.009 . 215 50 50 GLU H H 7.625 0.004 . 216 50 50 GLU HA H 4.012 0.005 . 217 50 50 GLU HB2 H 2.115 0.008 . 218 50 50 GLU HB3 H 2.188 0.005 . 219 50 50 GLU HG2 H 2.271 0.004 . 220 50 50 GLU HG3 H 2.424 0.004 . 221 50 50 GLU CA C 57.062 0.120 . 222 50 50 GLU CB C 27.684 0.100 . 223 50 50 GLU CG C 34.300 0.065 . 224 50 50 GLU N N 113.797 0.010 . 225 51 51 ILE H H 7.076 0.003 . 226 51 51 ILE HA H 3.674 0.004 . 227 51 51 ILE HB H 1.447 0.006 . 228 51 51 ILE HD1 H 0.587 0.005 . 229 51 51 ILE HG12 H 0.877 0.004 . 230 51 51 ILE HG13 H 1.706 0.005 . 231 51 51 ILE HG2 H 0.055 0.004 . 232 51 51 ILE CA C 62.128 0.210 . 233 51 51 ILE CB C 37.701 0.175 . 234 51 51 ILE CD1 C 11.323 0.006 . 235 51 51 ILE CG1 C 25.467 0.013 . 236 51 51 ILE CG2 C 15.200 0.079 . 237 51 51 ILE N N 109.907 0.021 . 238 52 52 PHE H H 8.140 0.006 . 239 52 52 PHE HA H 4.923 0.006 . 240 52 52 PHE HB2 H 2.763 0.006 . 241 52 52 PHE HB3 H 3.578 0.009 . 242 52 52 PHE HD1 H 7.474 0.004 . 243 52 52 PHE HD2 H 7.474 0.004 . 244 52 52 PHE HE1 H 7.122 0.006 . 245 52 52 PHE HE2 H 7.122 0.006 . 246 52 52 PHE HZ H 7.019 0.004 . 247 52 52 PHE CA C 59.432 0.274 . 248 52 52 PHE CB C 39.186 0.117 . 249 52 52 PHE CD1 C 126.587 0.000 . 250 52 52 PHE CE1 C 126.667 0.000 . 251 52 52 PHE CZ C 125.697 0.000 . 252 52 52 PHE N N 107.003 0.008 . 253 53 53 GLY H H 8.299 0.005 . 254 53 53 GLY HA2 H 4.203 0.006 . 255 53 53 GLY HA3 H 4.203 0.006 . 256 53 53 GLY CA C 45.948 0.155 . 257 53 53 GLY N N 103.609 0.015 . 258 54 54 PRO HA H 4.112 0.004 . 259 54 54 PRO HB2 H 2.012 0.005 . 260 54 54 PRO HB3 H 2.012 0.005 . 261 54 54 PRO HD2 H 3.021 0.008 . 262 54 54 PRO HD3 H 3.503 0.004 . 263 54 54 PRO HG2 H 1.687 0.002 . 264 54 54 PRO HG3 H 1.687 0.002 . 265 54 54 PRO CA C 63.119 0.168 . 266 54 54 PRO CB C 30.030 0.057 . 267 54 54 PRO CD C 50.314 0.232 . 268 54 54 PRO CG C 25.818 0.046 . 269 55 55 PHE H H 7.548 0.003 . 270 55 55 PHE HA H 4.299 0.007 . 271 55 55 PHE HB2 H 2.981 0.004 . 272 55 55 PHE HB3 H 3.222 0.008 . 273 55 55 PHE HD1 H 7.342 0.005 . 274 55 55 PHE HD2 H 7.342 0.005 . 275 55 55 PHE HE1 H 7.511 0.004 . 276 55 55 PHE HE2 H 7.511 0.004 . 277 55 55 PHE HZ H 7.126 0.006 . 278 55 55 PHE CA C 57.859 0.201 . 279 55 55 PHE CB C 36.315 0.135 . 280 55 55 PHE CD1 C 127.446 0.000 . 281 55 55 PHE CE1 C 127.048 0.000 . 282 55 55 PHE CZ C 125.538 0.000 . 283 55 55 PHE N N 106.503 0.009 . 284 56 56 GLY H H 7.760 0.002 . 285 56 56 GLY HA2 H 4.001 0.002 . 286 56 56 GLY HA3 H 4.001 0.002 . 287 56 56 GLY CA C 42.863 0.059 . 288 56 56 GLY N N 102.809 0.015 . 289 57 57 PRO HA H 4.451 0.008 . 290 57 57 PRO HB2 H 2.336 0.009 . 291 57 57 PRO HB3 H 2.336 0.009 . 292 57 57 PRO HD2 H 3.612 0.003 . 293 57 57 PRO HD3 H 3.762 0.008 . 294 57 57 PRO HG2 H 2.054 0.008 . 295 57 57 PRO HG3 H 2.167 0.007 . 296 57 57 PRO CA C 61.615 0.175 . 297 57 57 PRO CB C 30.316 0.155 . 298 57 57 PRO CD C 48.890 0.000 . 299 57 57 PRO CG C 25.962 0.122 . 300 58 58 MET H H 9.111 0.004 . 301 58 58 MET HA H 4.495 0.006 . 302 58 58 MET HB2 H 1.526 0.003 . 303 58 58 MET HB3 H 1.845 0.001 . 304 58 58 MET HE H 1.812 0.005 . 305 58 58 MET HG2 H 2.509 0.006 . 306 58 58 MET HG3 H 2.509 0.006 . 307 58 58 MET CA C 53.809 0.199 . 308 58 58 MET CB C 32.999 0.134 . 309 58 58 MET CE C 14.585 0.062 . 310 58 58 MET CG C 29.965 0.122 . 311 58 58 MET N N 118.501 0.004 . 312 59 59 LYS H H 8.915 0.004 . 313 59 59 LYS HA H 4.285 0.006 . 314 59 59 LYS HB2 H 1.392 0.003 . 315 59 59 LYS HB3 H 1.392 0.003 . 316 59 59 LYS HD2 H 1.526 0.011 . 317 59 59 LYS HD3 H 1.580 0.005 . 318 59 59 LYS HE2 H 2.914 0.001 . 319 59 59 LYS HE3 H 2.914 0.001 . 320 59 59 LYS HG2 H 1.213 0.001 . 321 59 59 LYS HG3 H 1.297 0.011 . 322 59 59 LYS CA C 55.334 0.204 . 323 59 59 LYS CB C 32.511 0.208 . 324 59 59 LYS CD C 27.295 0.060 . 325 59 59 LYS CE C 39.919 0.042 . 326 59 59 LYS CG C 22.692 0.048 . 327 59 59 LYS N N 118.002 0.006 . 328 60 60 GLU H H 7.427 0.002 . 329 60 60 GLU HA H 4.423 0.005 . 330 60 60 GLU HB2 H 1.825 0.001 . 331 60 60 GLU HB3 H 1.825 0.001 . 332 60 60 GLU HG2 H 1.894 0.007 . 333 60 60 GLU HG3 H 2.060 0.008 . 334 60 60 GLU CA C 54.519 0.198 . 335 60 60 GLU CB C 30.861 0.190 . 336 60 60 GLU CG C 34.367 0.168 . 337 60 60 GLU N N 109.101 0.002 . 338 61 61 VAL H H 8.293 0.005 . 339 61 61 VAL HA H 4.516 0.005 . 340 61 61 VAL HB H 1.869 0.006 . 341 61 61 VAL HG1 H 0.703 0.014 . 342 61 61 VAL HG2 H 0.826 0.005 . 343 61 61 VAL CA C 59.786 0.197 . 344 61 61 VAL CB C 32.626 0.204 . 345 61 61 VAL CG1 C 19.549 0.007 . 346 61 61 VAL CG2 C 19.957 0.038 . 347 61 61 VAL N N 118.117 0.034 . 348 62 62 LYS H H 9.084 0.005 . 349 62 62 LYS HB2 H 1.666 0.006 . 350 62 62 LYS HB3 H 1.864 0.006 . 351 62 62 LYS HD2 H 1.427 0.011 . 352 62 62 LYS HD3 H 1.916 0.019 . 353 62 62 LYS HE2 H 2.687 0.004 . 354 62 62 LYS HE3 H 2.868 0.008 . 355 62 62 LYS HG2 H 0.963 0.009 . 356 62 62 LYS HG3 H 1.304 0.004 . 357 62 62 LYS CB C 33.424 0.065 . 358 62 62 LYS CD C 30.082 0.199 . 359 62 62 LYS CE C 40.525 0.041 . 360 62 62 LYS CG C 22.483 0.035 . 361 62 62 LYS N N 122.101 0.005 . 362 63 63 ILE H H 8.806 0.007 . 363 63 63 ILE HA H 3.901 0.001 . 364 63 63 ILE HB H 1.646 0.002 . 365 63 63 ILE HD1 H 0.531 0.004 . 366 63 63 ILE HG12 H 1.340 0.005 . 367 63 63 ILE HG13 H 1.340 0.005 . 368 63 63 ILE HG2 H 0.743 0.010 . 369 63 63 ILE CA C 60.231 0.188 . 370 63 63 ILE CB C 36.664 0.115 . 371 63 63 ILE CD1 C 11.617 0.040 . 372 63 63 ILE CG1 C 26.291 0.067 . 373 63 63 ILE CG2 C 16.041 0.004 . 374 63 63 ILE N N 120.609 0.023 . 375 64 64 LEU H H 8.236 0.003 . 376 64 64 LEU HA H 4.579 0.005 . 377 64 64 LEU HB2 H 0.276 0.005 . 378 64 64 LEU HB3 H 1.258 0.005 . 379 64 64 LEU HD1 H 0.883 0.003 . 380 64 64 LEU HD2 H 0.945 0.008 . 381 64 64 LEU HG H 1.455 0.007 . 382 64 64 LEU CA C 51.468 0.099 . 383 64 64 LEU CB C 38.231 0.193 . 384 64 64 LEU CD1 C 23.345 0.161 . 385 64 64 LEU CD2 C 23.593 0.088 . 386 64 64 LEU CG C 25.876 0.043 . 387 64 64 LEU N N 126.205 0.017 . 388 65 65 ASN H H 7.578 0.001 . 389 65 65 ASN HB2 H 2.680 0.004 . 390 65 65 ASN HB3 H 2.804 0.005 . 391 65 65 ASN HD21 H 6.861 0.006 . 392 65 65 ASN HD22 H 7.574 0.005 . 393 65 65 ASN CB C 34.730 0.075 . 394 65 65 ASN N N 111.712 0.023 . 395 65 65 ASN ND2 N 106.221 0.043 . 396 66 66 GLY H H 8.704 0.003 . 397 66 66 GLY HA2 H 4.163 0.008 . 398 66 66 GLY HA3 H 4.363 0.003 . 399 66 66 GLY CA C 43.248 0.159 . 400 66 66 GLY N N 105.396 0.009 . 401 67 67 PHE H H 7.333 0.003 . 402 67 67 PHE HA H 5.195 0.007 . 403 67 67 PHE HB2 H 2.844 0.009 . 404 67 67 PHE HB3 H 3.066 0.011 . 405 67 67 PHE HD1 H 6.762 0.006 . 406 67 67 PHE HD2 H 6.762 0.006 . 407 67 67 PHE HE1 H 6.676 0.004 . 408 67 67 PHE HE2 H 6.676 0.004 . 409 67 67 PHE HZ H 6.730 0.002 . 410 67 67 PHE CA C 53.138 0.205 . 411 67 67 PHE CB C 39.426 0.205 . 412 67 67 PHE CD1 C 126.897 0.000 . 413 67 67 PHE CE1 C 126.706 0.000 . 414 67 67 PHE CZ C 124.624 0.000 . 415 67 67 PHE N N 110.403 0.009 . 416 68 68 ALA H H 9.350 0.224 . 417 68 68 ALA HA H 5.111 0.004 . 418 68 68 ALA HB H 0.958 0.003 . 419 68 68 ALA CA C 48.404 0.158 . 420 68 68 ALA CB C 22.593 0.074 . 421 68 68 ALA N N 114.617 0.034 . 422 69 69 PHE H H 8.841 0.001 . 423 69 69 PHE HA H 5.905 0.004 . 424 69 69 PHE HB2 H 2.684 0.005 . 425 69 69 PHE HB3 H 2.853 0.007 . 426 69 69 PHE HD1 H 7.244 0.005 . 427 69 69 PHE HD2 H 7.244 0.005 . 428 69 69 PHE HE1 H 7.456 0.003 . 429 69 69 PHE HE2 H 7.456 0.003 . 430 69 69 PHE HZ H 7.276 0.003 . 431 69 69 PHE CA C 54.331 0.154 . 432 69 69 PHE CB C 40.388 0.121 . 433 69 69 PHE CD1 C 127.521 0.000 . 434 69 69 PHE CE1 C 127.581 0.000 . 435 69 69 PHE CZ C 125.260 0.000 . 436 69 69 PHE N N 109.608 0.024 . 437 70 70 VAL H H 8.541 0.001 . 438 70 70 VAL HA H 4.331 0.006 . 439 70 70 VAL HB H 1.247 0.004 . 440 70 70 VAL HG1 H 0.038 0.005 . 441 70 70 VAL HG2 H 0.140 0.008 . 442 70 70 VAL CA C 58.608 0.220 . 443 70 70 VAL CB C 33.141 0.127 . 444 70 70 VAL CG1 C 18.687 0.101 . 445 70 70 VAL CG2 C 17.755 0.046 . 446 70 70 VAL N N 114.701 0.003 . 447 71 71 GLU H H 9.004 0.004 . 448 71 71 GLU HA H 5.377 0.005 . 449 71 71 GLU HB2 H 1.733 0.007 . 450 71 71 GLU HB3 H 1.880 0.003 . 451 71 71 GLU HG2 H 2.049 0.004 . 452 71 71 GLU HG3 H 2.049 0.004 . 453 71 71 GLU CA C 52.059 0.187 . 454 71 71 GLU CB C 30.469 0.167 . 455 71 71 GLU CG C 34.663 0.032 . 456 71 71 GLU N N 120.504 0.011 . 457 72 72 PHE H H 8.562 0.002 . 458 72 72 PHE HA H 4.488 0.002 . 459 72 72 PHE HB2 H 2.681 0.006 . 460 72 72 PHE HB3 H 3.757 0.006 . 461 72 72 PHE HD1 H 7.083 0.002 . 462 72 72 PHE HD2 H 7.083 0.002 . 463 72 72 PHE HE1 H 6.731 0.002 . 464 72 72 PHE HE2 H 6.731 0.002 . 465 72 72 PHE CB C 39.652 0.199 . 466 72 72 PHE CD1 C 129.632 0.000 . 467 72 72 PHE CE1 C 126.810 0.000 . 468 72 72 PHE N N 121.104 0.012 . 469 73 73 GLU H H 8.125 0.004 . 470 73 73 GLU HA H 4.080 0.004 . 471 73 73 GLU HB2 H 1.929 0.003 . 472 73 73 GLU HB3 H 2.188 0.015 . 473 73 73 GLU HG2 H 2.032 0.002 . 474 73 73 GLU HG3 H 2.138 0.010 . 475 73 73 GLU CA C 57.740 0.210 . 476 73 73 GLU CB C 28.458 0.093 . 477 73 73 GLU CG C 34.444 0.031 . 478 73 73 GLU N N 111.707 0.020 . 479 74 74 GLU H H 8.581 0.006 . 480 74 74 GLU HB2 H 1.902 0.011 . 481 74 74 GLU HB3 H 2.209 0.014 . 482 74 74 GLU HG2 H 2.033 0.001 . 483 74 74 GLU HG3 H 2.167 0.001 . 484 74 74 GLU CB C 29.604 0.013 . 485 74 74 GLU CG C 34.663 0.032 . 486 74 74 GLU N N 108.602 0.004 . 487 75 75 ALA H H 8.918 0.002 . 488 75 75 ALA HA H 4.162 0.003 . 489 75 75 ALA HB H 1.384 0.004 . 490 75 75 ALA CA C 52.937 0.078 . 491 75 75 ALA CB C 16.415 0.070 . 492 75 75 ALA N N 120.993 0.014 . 493 76 76 GLU H H 9.423 0.028 . 494 76 76 GLU HA H 4.061 0.006 . 495 76 76 GLU HB2 H 1.994 0.005 . 496 76 76 GLU HB3 H 2.125 0.004 . 497 76 76 GLU HG2 H 2.324 0.011 . 498 76 76 GLU HG3 H 2.377 0.002 . 499 76 76 GLU CA C 58.306 0.193 . 500 76 76 GLU CB C 27.115 0.120 . 501 76 76 GLU CG C 34.698 0.107 . 502 76 76 GLU N N 112.905 0.011 . 503 77 77 SER H H 7.095 0.004 . 504 77 77 SER HA H 4.012 0.004 . 505 77 77 SER HB2 H 2.849 0.005 . 506 77 77 SER HB3 H 3.626 0.004 . 507 77 77 SER CA C 59.371 0.000 . 508 77 77 SER CB C 61.157 0.195 . 509 77 77 SER N N 108.304 0.010 . 510 78 78 ALA H H 6.689 0.004 . 511 78 78 ALA HA H 4.161 0.007 . 512 78 78 ALA HB H 1.659 0.005 . 513 78 78 ALA CA C 52.686 0.085 . 514 78 78 ALA CB C 16.006 0.040 . 515 78 78 ALA N N 115.607 0.015 . 516 79 79 ALA H H 7.733 0.005 . 517 79 79 ALA HA H 4.013 0.003 . 518 79 79 ALA HB H 1.461 0.006 . 519 79 79 ALA CA C 53.011 0.222 . 520 79 79 ALA CB C 16.041 0.115 . 521 79 79 ALA N N 111.710 0.024 . 522 80 80 LYS H H 7.561 0.003 . 523 80 80 LYS HA H 3.991 0.006 . 524 80 80 LYS HB2 H 1.920 0.004 . 525 80 80 LYS HB3 H 1.920 0.004 . 526 80 80 LYS HD2 H 1.811 0.004 . 527 80 80 LYS HD3 H 1.811 0.004 . 528 80 80 LYS HE2 H 3.009 0.009 . 529 80 80 LYS HE3 H 3.009 0.009 . 530 80 80 LYS HG2 H 1.627 0.004 . 531 80 80 LYS HG3 H 1.627 0.004 . 532 80 80 LYS CA C 56.385 0.249 . 533 80 80 LYS CB C 30.195 0.112 . 534 80 80 LYS CD C 26.886 0.130 . 535 80 80 LYS CE C 40.018 0.161 . 536 80 80 LYS CG C 23.046 0.021 . 537 80 80 LYS N N 113.202 0.006 . 538 81 81 ALA H H 7.623 0.004 . 539 81 81 ALA HA H 3.652 0.005 . 540 81 81 ALA HB H 1.169 0.004 . 541 81 81 ALA CA C 52.778 0.017 . 542 81 81 ALA CB C 16.614 0.090 . 543 81 81 ALA N N 115.199 0.001 . 544 82 82 ILE H H 7.663 0.007 . 545 82 82 ILE HA H 3.316 0.004 . 546 82 82 ILE HB H 1.542 0.004 . 547 82 82 ILE HD1 H 0.750 0.007 . 548 82 82 ILE HG12 H 0.485 0.004 . 549 82 82 ILE HG13 H 1.360 0.005 . 550 82 82 ILE HG2 H 1.172 0.005 . 551 82 82 ILE CA C 64.510 0.242 . 552 82 82 ILE CB C 36.428 0.131 . 553 82 82 ILE CD1 C 14.841 0.001 . 554 82 82 ILE CG1 C 27.467 0.097 . 555 82 82 ILE CG2 C 16.823 0.010 . 556 82 82 ILE N N 111.482 0.003 . 557 83 83 GLU H H 7.172 0.006 . 558 83 83 GLU HA H 3.915 0.007 . 559 83 83 GLU HB2 H 2.132 0.004 . 560 83 83 GLU HB3 H 2.132 0.004 . 561 83 83 GLU HG2 H 2.239 0.011 . 562 83 83 GLU HG3 H 2.366 0.004 . 563 83 83 GLU CA C 57.286 0.226 . 564 83 83 GLU CB C 27.898 0.106 . 565 83 83 GLU CG C 34.200 0.056 . 566 83 83 GLU N N 111.104 0.010 . 567 84 84 GLU H H 7.914 0.004 . 568 84 84 GLU HA H 4.404 0.006 . 569 84 84 GLU HB2 H 1.916 0.003 . 570 84 84 GLU HB3 H 2.205 0.009 . 571 84 84 GLU HG2 H 2.324 0.002 . 572 84 84 GLU HG3 H 2.430 0.007 . 573 84 84 GLU CA C 55.790 0.186 . 574 84 84 GLU CB C 29.467 0.072 . 575 84 84 GLU CG C 34.848 0.066 . 576 84 84 GLU N N 108.503 0.009 . 577 85 85 VAL H H 8.591 0.003 . 578 85 85 VAL HA H 3.943 0.008 . 579 85 85 VAL HB H 1.980 0.003 . 580 85 85 VAL HG1 H 0.789 0.005 . 581 85 85 VAL HG2 H 0.983 0.006 . 582 85 85 VAL CA C 61.364 0.183 . 583 85 85 VAL CB C 30.230 0.032 . 584 85 85 VAL CG1 C 21.691 0.060 . 585 85 85 VAL CG2 C 18.956 0.052 . 586 85 85 VAL N N 112.305 0.012 . 587 86 86 HIS H H 7.508 0.002 . 588 86 86 HIS HA H 4.118 0.007 . 589 86 86 HIS HB2 H 3.207 0.006 . 590 86 86 HIS HB3 H 3.244 0.004 . 591 86 86 HIS HD2 H 6.899 0.002 . 592 86 86 HIS HE1 H 7.688 0.001 . 593 86 86 HIS CA C 58.602 0.199 . 594 86 86 HIS CB C 29.577 0.072 . 595 86 86 HIS CD2 C 113.487 0.000 . 596 86 86 HIS CE1 C 134.171 0.000 . 597 86 86 HIS N N 112.314 0.032 . 598 87 87 GLY H H 8.800 0.006 . 599 87 87 GLY HA2 H 3.268 0.005 . 600 87 87 GLY HA3 H 4.118 0.005 . 601 87 87 GLY CA C 43.093 0.158 . 602 87 87 GLY N N 111.201 0.003 . 603 88 88 LYS H H 8.340 0.001 . 604 88 88 LYS HA H 4.234 0.002 . 605 88 88 LYS HB2 H 1.850 0.008 . 606 88 88 LYS HB3 H 2.036 0.009 . 607 88 88 LYS HD2 H 1.689 0.009 . 608 88 88 LYS HD3 H 1.689 0.009 . 609 88 88 LYS HE2 H 3.086 0.006 . 610 88 88 LYS HE3 H 3.086 0.006 . 611 88 88 LYS HG2 H 1.380 0.010 . 612 88 88 LYS HG3 H 1.631 0.010 . 613 88 88 LYS CA C 54.026 0.195 . 614 88 88 LYS CB C 31.044 0.079 . 615 88 88 LYS CD C 26.752 0.064 . 616 88 88 LYS CE C 40.263 0.026 . 617 88 88 LYS CG C 23.255 0.141 . 618 88 88 LYS N N 116.909 0.026 . 619 89 89 SER H H 8.386 0.003 . 620 89 89 SER HA H 4.229 0.006 . 621 89 89 SER HB2 H 3.514 0.007 . 622 89 89 SER HB3 H 3.601 0.006 . 623 89 89 SER CA C 54.366 0.145 . 624 89 89 SER CB C 62.482 0.185 . 625 89 89 SER N N 110.736 0.073 . 626 90 90 PHE H H 9.042 0.006 . 627 90 90 PHE HA H 4.454 0.011 . 628 90 90 PHE HB2 H 2.814 0.005 . 629 90 90 PHE HB3 H 2.913 0.004 . 630 90 90 PHE HD1 H 7.363 0.003 . 631 90 90 PHE HD2 H 7.363 0.003 . 632 90 90 PHE HE1 H 6.779 0.003 . 633 90 90 PHE HE2 H 6.779 0.003 . 634 90 90 PHE HZ H 7.282 0.004 . 635 90 90 PHE CA C 56.457 0.177 . 636 90 90 PHE CB C 40.432 0.138 . 637 90 90 PHE CD1 C 128.304 0.000 . 638 90 90 PHE CE1 C 128.113 0.000 . 639 90 90 PHE CZ C 125.442 0.000 . 640 90 90 PHE N N 120.210 0.022 . 641 91 91 ALA HA H 3.721 0.007 . 642 91 91 ALA HB H 1.248 0.008 . 643 91 91 ALA CA C 51.332 0.146 . 644 91 91 ALA CB C 14.248 0.043 . 645 92 92 ASN H H 8.473 0.005 . 646 92 92 ASN HA H 4.046 0.003 . 647 92 92 ASN HB2 H 2.907 0.004 . 648 92 92 ASN HB3 H 3.032 0.010 . 649 92 92 ASN HD21 H 6.796 0.004 . 650 92 92 ASN HD22 H 7.438 0.005 . 651 92 92 ASN CA C 52.762 0.142 . 652 92 92 ASN CB C 35.931 0.080 . 653 92 92 ASN N N 101.712 0.033 . 654 92 92 ASN ND2 N 107.288 0.022 . 655 93 93 GLN H H 7.687 0.003 . 656 93 93 GLN HA H 4.884 0.004 . 657 93 93 GLN HB2 H 1.864 0.002 . 658 93 93 GLN HB3 H 1.912 0.009 . 659 93 93 GLN HE21 H 6.782 0.001 . 660 93 93 GLN HE22 H 7.568 0.002 . 661 93 93 GLN HG2 H 2.265 0.005 . 662 93 93 GLN HG3 H 2.314 0.018 . 663 93 93 GLN CA C 50.724 0.096 . 664 93 93 GLN CB C 29.134 0.076 . 665 93 93 GLN CG C 31.475 0.132 . 666 93 93 GLN N N 112.002 0.005 . 667 93 93 GLN NE2 N 106.176 0.058 . 668 94 94 PRO HA H 4.172 0.007 . 669 94 94 PRO HB2 H 1.704 0.004 . 670 94 94 PRO HB3 H 1.909 0.009 . 671 94 94 PRO HD2 H 3.566 0.003 . 672 94 94 PRO HD3 H 3.566 0.003 . 673 94 94 PRO HG2 H 2.053 0.012 . 674 94 94 PRO HG3 H 2.393 0.004 . 675 94 94 PRO CA C 60.001 0.093 . 676 94 94 PRO CB C 29.435 0.050 . 677 94 94 PRO CD C 47.994 0.000 . 678 94 94 PRO CG C 27.369 0.051 . 679 95 95 LEU H H 8.615 0.004 . 680 95 95 LEU HA H 4.430 0.005 . 681 95 95 LEU HB2 H 0.807 0.006 . 682 95 95 LEU HB3 H 1.890 0.007 . 683 95 95 LEU HD1 H 0.193 0.004 . 684 95 95 LEU HD2 H 0.560 0.006 . 685 95 95 LEU HG H 1.795 0.005 . 686 95 95 LEU CA C 52.669 0.178 . 687 95 95 LEU CB C 41.480 0.184 . 688 95 95 LEU CD1 C 21.307 0.114 . 689 95 95 LEU CD2 C 23.300 0.096 . 690 95 95 LEU CG C 24.463 0.030 . 691 95 95 LEU N N 116.901 0.003 . 692 96 96 GLU H H 9.522 0.006 . 693 96 96 GLU HA H 4.952 0.006 . 694 96 96 GLU HB2 H 1.927 0.009 . 695 96 96 GLU HB3 H 1.981 0.006 . 696 96 96 GLU HG2 H 2.157 0.008 . 697 96 96 GLU HG3 H 2.241 0.007 . 698 96 96 GLU CA C 52.790 0.244 . 699 96 96 GLU CB C 29.074 0.136 . 700 96 96 GLU CG C 34.460 0.125 . 701 96 96 GLU N N 118.907 0.022 . 702 97 97 VAL H H 11.072 0.003 . 703 97 97 VAL HA H 4.622 0.004 . 704 97 97 VAL HB H 2.230 0.006 . 705 97 97 VAL HG1 H 0.848 0.004 . 706 97 97 VAL HG2 H 0.989 0.014 . 707 97 97 VAL CA C 59.831 0.102 . 708 97 97 VAL CB C 31.604 0.129 . 709 97 97 VAL CG1 C 22.214 0.085 . 710 97 97 VAL CG2 C 18.677 0.111 . 711 97 97 VAL N N 124.608 0.023 . 712 98 98 VAL H H 8.142 0.006 . 713 98 98 VAL HB H 2.387 0.006 . 714 98 98 VAL HG1 H 1.004 0.006 . 715 98 98 VAL HG2 H 0.885 0.016 . 716 98 98 VAL CB C 34.405 0.070 . 717 98 98 VAL CG1 C 17.202 0.051 . 718 98 98 VAL CG2 C 19.439 0.117 . 719 98 98 VAL N N 110.413 0.029 . 720 99 99 TYR H H 8.172 0.011 . 721 99 99 TYR HA H 5.163 0.004 . 722 99 99 TYR HB2 H 2.693 0.005 . 723 99 99 TYR HB3 H 3.479 0.008 . 724 99 99 TYR HD1 H 7.087 0.004 . 725 99 99 TYR HD2 H 7.087 0.004 . 726 99 99 TYR HE1 H 6.573 0.001 . 727 99 99 TYR HE2 H 6.573 0.001 . 728 99 99 TYR CA C 58.228 0.161 . 729 99 99 TYR CB C 37.171 0.157 . 730 99 99 TYR CD1 C 128.962 0.000 . 731 99 99 TYR CE1 C 113.651 0.000 . 732 99 99 TYR N N 113.904 0.010 . 733 100 100 SER H H 8.950 0.007 . 734 100 100 SER HA H 4.532 0.008 . 735 100 100 SER HB2 H 3.731 0.005 . 736 100 100 SER HB3 H 3.998 0.005 . 737 100 100 SER CA C 55.924 0.058 . 738 100 100 SER CB C 63.349 0.196 . 739 100 100 SER N N 109.703 0.005 . 740 102 102 LEU H H 8.359 0.000 . 741 102 102 LEU N N 118.924 0.000 . 742 104 104 ALA H H 8.253 0.000 . 743 104 104 ALA N N 118.339 0.000 . stop_ save_