data_6308 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of the domain a of the glycoprotein chaperone ERp57 ; _BMRB_accession_number 6308 _BMRB_flat_file_name bmr6308.str _Entry_type original _Submission_date 2004-08-30 _Accession_date 2004-08-30 _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 Silvennoinen Laura . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 570 "13C chemical shifts" 339 "15N chemical shifts" 111 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-02-21 original author 'original release' 2005-02-28 update author 'update of entry' stop_ _Original_release_date 2004-08-30 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR Assignment of the N-terminal Domain a of the Glycoprotein Chaperone ERp57 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Silvennoinen Laura . . 2 Koivunen Peppi . . 3 Myllyharju Johanna . . 4 Kilpelainen Ilkka . . 5 Permi Perttu . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 33 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 136 _Page_last 136 _Year 2005 _Details . save_ ################################## # Molecular system description # ################################## save_system_ERp57_domain_a _Saveframe_category molecular_system _Mol_system_name 'ERp57, domain a' _Abbreviation_common 'ERp57, domain a' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'ERp57 domain a' $ERp57 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'disulfide bound and free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_ERp57 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ERp57 _Abbreviation_common ERp57 _Molecular_mass . _Mol_thiol_state 'disulfide bound and free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 113 _Mol_residue_sequence ; SDVLELTDDNFESRISDTGS AGLMLVEFFAPWCGHCKRLA PEYEAAATRLKGIVPLAKVD CTANTNTCNKYGVSGYPTLK IFRDGEEAGAYDGPRTADGI VSHLKKQAGPASV ; loop_ _Residue_seq_code _Residue_label 1 SER 2 ASP 3 VAL 4 LEU 5 GLU 6 LEU 7 THR 8 ASP 9 ASP 10 ASN 11 PHE 12 GLU 13 SER 14 ARG 15 ILE 16 SER 17 ASP 18 THR 19 GLY 20 SER 21 ALA 22 GLY 23 LEU 24 MET 25 LEU 26 VAL 27 GLU 28 PHE 29 PHE 30 ALA 31 PRO 32 TRP 33 CYS 34 GLY 35 HIS 36 CYS 37 LYS 38 ARG 39 LEU 40 ALA 41 PRO 42 GLU 43 TYR 44 GLU 45 ALA 46 ALA 47 ALA 48 THR 49 ARG 50 LEU 51 LYS 52 GLY 53 ILE 54 VAL 55 PRO 56 LEU 57 ALA 58 LYS 59 VAL 60 ASP 61 CYS 62 THR 63 ALA 64 ASN 65 THR 66 ASN 67 THR 68 CYS 69 ASN 70 LYS 71 TYR 72 GLY 73 VAL 74 SER 75 GLY 76 TYR 77 PRO 78 THR 79 LEU 80 LYS 81 ILE 82 PHE 83 ARG 84 ASP 85 GLY 86 GLU 87 GLU 88 ALA 89 GLY 90 ALA 91 TYR 92 ASP 93 GLY 94 PRO 95 ARG 96 THR 97 ALA 98 ASP 99 GLY 100 ILE 101 VAL 102 SER 103 HIS 104 LEU 105 LYS 106 LYS 107 GLN 108 ALA 109 GLY 110 PRO 111 ALA 112 SER 113 VAL stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2ALB 'Nmr Structure Of The N-Terminal Domain A Of The Glycoprotein Chaperone Erp57' 100.00 113 100.00 100.00 9.22e-61 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $ERp57 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $ERp57 'recombinant technology' 'E. coli' Escherichia coli BL21(DE3) plasmid pET21(+) stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $ERp57 . mM 0.2 1.5 '[U-13C; U-15N]' stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version 6.1 loop_ _Task 'spectra processing' stop_ _Details . save_ save_Sparky _Saveframe_category software _Name SPARKY _Version . loop_ _Task 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '15N HSQC' _Sample_label . save_ save_13C_CT-HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '13C CT-HSQC' _Sample_label . save_ save_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_HCCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label . save_ save_HCCH-COSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-COSY _Sample_label . save_ save_CBCACONH_7 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _Sample_label . save_ save_1H-15N_NOESY_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY HSQC' _Sample_label . save_ save_CC(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name CC(CO)NH _Sample_label . save_ save_HCC(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name HCC(CO)NH _Sample_label . save_ save_HNCO_11 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ ####################### # Sample conditions # ####################### save_Cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.3 0.1 pH temperature 298 0.5 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_Set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '15N HSQC' '13C CT-HSQC' HNCA HNCACB HCCH-TOCSY HCCH-COSY CBCACONH '1H-15N NOESY HSQC' CC(CO)NH HCC(CO)NH HNCO stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'ERp57 domain a' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 1 SER H H 8.113 0.005 . 2 . 1 SER N N 116.226 0.008 . 3 . 1 SER CA C 58.218 0.121 . 4 . 1 SER HA H 4.278 0.017 . 5 . 1 SER CB C 64.069 0.004 . 6 . 1 SER HB2 H 3.869 0.003 . 7 . 1 SER HB3 H 3.513 0.000 . 8 . 2 ASP H H 9.078 0.003 . 9 . 2 ASP N N 125.260 0.024 . 10 . 2 ASP CA C 55.507 0.041 . 11 . 2 ASP HA H 4.773 0.009 . 12 . 2 ASP CB C 41.886 0.020 . 13 . 2 ASP HB2 H 2.562 0.001 . 14 . 2 ASP HB3 H 2.102 0.006 . 15 . 3 VAL H H 8.608 0.003 . 16 . 3 VAL N N 123.482 0.008 . 17 . 3 VAL CA C 62.320 0.029 . 18 . 3 VAL HA H 3.781 0.006 . 19 . 3 VAL CB C 32.057 0.034 . 20 . 3 VAL HB H 1.938 0.002 . 21 . 3 VAL CG1 C 21.930 0.061 . 22 . 3 VAL HG1 H 0.707 0.006 . 23 . 3 VAL CG2 C 23.339 0.012 . 24 . 3 VAL HG2 H 0.638 0.003 . 25 . 4 LEU H H 9.085 0.002 . 26 . 4 LEU N N 130.918 0.012 . 27 . 4 LEU CA C 55.043 0.037 . 28 . 4 LEU HA H 4.223 0.002 . 29 . 4 LEU CB C 43.078 0.083 . 30 . 4 LEU HB2 H 1.510 0.004 . 31 . 4 LEU HB3 H 1.253 0.005 . 32 . 4 LEU CG C 27.311 0.051 . 33 . 4 LEU CD1 C 25.084 0.021 . 34 . 4 LEU HD1 H 0.766 0.008 . 35 . 4 LEU CD2 C 24.185 0.008 . 36 . 4 LEU HD2 H 0.688 0.003 . 37 . 4 LEU HG H 1.564 0.004 . 38 . 5 GLU H H 8.635 0.004 . 39 . 5 GLU N N 125.342 0.023 . 40 . 5 GLU CA C 55.939 0.050 . 41 . 5 GLU HA H 4.635 0.003 . 42 . 5 GLU CB C 30.374 0.027 . 43 . 5 GLU HB2 H 1.964 0.007 . 44 . 5 GLU HB3 H 1.806 0.004 . 45 . 5 GLU CG C 36.917 0.004 . 46 . 5 GLU HG2 H 2.151 0.001 . 47 . 5 GLU HG3 H 1.975 0.000 . 48 . 6 LEU H H 8.526 0.004 . 49 . 6 LEU N N 127.078 0.014 . 50 . 6 LEU CA C 53.103 0.031 . 51 . 6 LEU HA H 5.151 0.002 . 52 . 6 LEU CB C 44.369 0.051 . 53 . 6 LEU HB2 H 1.614 0.002 . 54 . 6 LEU HB3 H 1.393 0.005 . 55 . 6 LEU CG C 27.686 0.013 . 56 . 6 LEU CD1 C 23.763 0.000 . 57 . 6 LEU HD1 H 0.437 0.004 . 58 . 6 LEU CD2 C 26.539 0.052 . 59 . 6 LEU HD2 H 0.221 0.002 . 60 . 6 LEU HG H 1.341 0.007 . 61 . 7 THR H H 8.866 0.005 . 62 . 7 THR N N 110.157 0.008 . 63 . 7 THR CA C 58.618 0.039 . 64 . 7 THR HA H 4.625 0.002 . 65 . 7 THR CB C 73.670 0.071 . 66 . 7 THR HB H 4.644 0.000 . 67 . 7 THR CG2 C 21.714 0.075 . 68 . 7 THR HG2 H 1.085 0.002 . 69 . 8 ASP H H 8.841 0.001 . 70 . 8 ASP N N 118.984 0.012 . 71 . 8 ASP CA C 57.269 0.034 . 72 . 8 ASP HA H 4.321 0.011 . 73 . 8 ASP CB C 41.150 0.019 . 74 . 8 ASP HB2 H 2.784 0.017 . 75 . 8 ASP HB3 H 2.719 0.003 . 76 . 9 ASP H H 7.919 0.002 . 77 . 9 ASP N N 115.512 0.038 . 78 . 9 ASP CA C 56.385 0.044 . 79 . 9 ASP HA H 4.547 0.003 . 80 . 9 ASP CB C 41.974 0.057 . 81 . 9 ASP HB2 H 2.544 0.007 . 82 . 9 ASP HB3 H 2.440 0.009 . 83 . 10 ASN H H 7.538 0.001 . 84 . 10 ASN N N 115.597 0.012 . 85 . 10 ASN CA C 52.492 0.050 . 86 . 10 ASN HA H 4.891 0.004 . 87 . 10 ASN CB C 40.049 0.035 . 88 . 10 ASN HB2 H 3.085 0.004 . 89 . 10 ASN HB3 H 2.551 0.001 . 90 . 10 ASN ND2 N 106.917 0.001 . 91 . 10 ASN HD21 H 7.323 0.000 . 92 . 10 ASN HD22 H 6.404 0.000 . 93 . 11 PHE H H 8.509 0.005 . 94 . 11 PHE N N 123.122 0.022 . 95 . 11 PHE CA C 64.412 0.051 . 96 . 11 PHE HA H 3.604 0.002 . 97 . 11 PHE CB C 39.812 0.026 . 98 . 11 PHE HB2 H 3.251 0.000 . 99 . 11 PHE HB3 H 3.025 0.000 . 100 . 11 PHE CD1 C 56.594 0.000 . 101 . 11 PHE HD1 H 6.792 0.002 . 102 . 11 PHE CE1 C 56.576 0.007 . 103 . 11 PHE HE1 H 6.646 0.007 . 104 . 11 PHE HZ H 6.825 0.000 . 105 . 12 GLU H H 8.557 0.003 . 106 . 12 GLU N N 114.781 0.017 . 107 . 12 GLU CA C 59.328 0.028 . 108 . 12 GLU HA H 3.862 0.002 . 109 . 12 GLU CB C 29.301 0.019 . 110 . 12 GLU HB2 H 2.018 0.011 . 111 . 12 GLU HB3 H 1.993 0.000 . 112 . 12 GLU CG C 37.069 0.000 . 113 . 12 GLU HG2 H 2.395 0.003 . 114 . 13 SER H H 7.895 0.003 . 115 . 13 SER N N 112.931 0.024 . 116 . 13 SER CA C 60.387 0.076 . 117 . 13 SER HA H 4.168 0.001 . 118 . 13 SER CB C 63.277 0.056 . 119 . 13 SER HB2 H 3.827 0.027 . 120 . 13 SER HB3 H 3.797 0.000 . 121 . 13 SER HG H 4.679 0.000 . 122 . 14 ARG H H 7.833 0.002 . 123 . 14 ARG N N 119.467 0.028 . 124 . 14 ARG CA C 56.863 0.034 . 125 . 14 ARG HA H 4.162 0.000 . 126 . 14 ARG CB C 30.657 0.047 . 127 . 14 ARG HB2 H 1.509 0.004 . 128 . 14 ARG HB3 H 1.419 0.000 . 129 . 14 ARG CG C 26.536 0.049 . 130 . 14 ARG HG2 H 1.544 0.000 . 131 . 14 ARG HG3 H 1.431 0.000 . 132 . 14 ARG CD C 42.331 0.047 . 133 . 14 ARG HD2 H 3.009 0.005 . 134 . 14 ARG NE N 119.929 0.000 . 135 . 14 ARG HE H 7.379 0.000 . 136 . 15 ILE H H 7.783 0.003 . 137 . 15 ILE N N 116.303 0.035 . 138 . 15 ILE CA C 61.454 0.040 . 139 . 15 ILE HA H 3.697 0.001 . 140 . 15 ILE CB C 37.846 0.035 . 141 . 15 ILE HB H 1.014 0.004 . 142 . 15 ILE CG2 C 18.397 0.003 . 143 . 15 ILE CG1 C 27.516 0.025 . 144 . 15 ILE HG12 H 0.750 0.002 . 145 . 15 ILE HG13 H 0.593 0.004 . 146 . 15 ILE CD1 C 14.504 0.009 . 147 . 15 ILE HD1 H -0.053 0.002 . 148 . 15 ILE HG2 H 0.227 0.003 . 149 . 16 SER H H 7.003 0.002 . 150 . 16 SER N N 112.323 0.019 . 151 . 16 SER CA C 58.334 0.009 . 152 . 16 SER HA H 4.261 0.000 . 153 . 16 SER CB C 63.760 0.067 . 154 . 16 SER HB2 H 3.856 0.000 . 155 . 16 SER HB3 H 3.760 0.009 . 156 . 17 ASP H H 7.510 0.003 . 157 . 17 ASP N N 124.615 0.011 . 158 . 17 ASP CA C 53.570 0.034 . 159 . 17 ASP HA H 4.733 0.004 . 160 . 17 ASP CB C 39.885 0.043 . 161 . 17 ASP HB2 H 2.756 0.006 . 162 . 17 ASP HB3 H 2.531 0.004 . 163 . 18 THR H H 7.853 0.002 . 164 . 18 THR N N 111.639 0.015 . 165 . 18 THR CA C 61.722 0.056 . 166 . 18 THR HA H 4.108 0.015 . 167 . 18 THR CB C 70.073 0.033 . 168 . 18 THR HB H 4.228 0.033 . 169 . 18 THR CG2 C 22.178 0.012 . 170 . 18 THR HG2 H 0.913 0.004 . 171 . 19 GLY H H 8.261 0.002 . 172 . 19 GLY N N 109.291 0.025 . 173 . 19 GLY CA C 45.183 0.003 . 174 . 19 GLY HA2 H 4.095 0.000 . 175 . 19 GLY HA3 H 3.862 0.000 . 176 . 20 SER H H 8.539 0.004 . 177 . 20 SER N N 117.581 0.024 . 178 . 20 SER CA C 60.438 0.011 . 179 . 20 SER HA H 4.665 0.018 . 180 . 20 SER CB C 63.178 0.015 . 181 . 20 SER HB2 H 4.166 0.000 . 182 . 20 SER HB3 H 3.857 0.000 . 183 . 21 ALA H H 8.420 0.002 . 184 . 21 ALA N N 122.633 0.016 . 185 . 21 ALA CA C 53.468 0.026 . 186 . 21 ALA HA H 4.324 0.005 . 187 . 21 ALA CB C 19.741 0.019 . 188 . 21 ALA HB H 1.501 0.005 . 189 . 22 GLY H H 7.857 0.002 . 190 . 22 GLY N N 104.943 0.009 . 191 . 22 GLY CA C 46.127 0.095 . 192 . 22 GLY HA2 H 4.071 0.001 . 193 . 22 GLY HA3 H 3.907 0.003 . 194 . 23 LEU H H 7.316 0.001 . 195 . 23 LEU N N 118.489 0.023 . 196 . 23 LEU CA C 54.065 0.037 . 197 . 23 LEU HA H 5.401 0.003 . 198 . 23 LEU CB C 46.532 0.020 . 199 . 23 LEU HB2 H 1.575 0.002 . 200 . 23 LEU HB3 H 1.324 0.008 . 201 . 23 LEU CG C 26.991 0.000 . 202 . 23 LEU CD1 C 26.009 0.018 . 203 . 23 LEU HD1 H 0.712 0.006 . 204 . 23 LEU CD2 C 24.636 0.012 . 205 . 23 LEU HD2 H 0.736 0.004 . 206 . 23 LEU HG H 1.517 0.004 . 207 . 24 MET H H 8.737 0.003 . 208 . 24 MET N N 119.652 0.025 . 209 . 24 MET CA C 55.737 0.065 . 210 . 24 MET HA H 4.600 0.010 . 211 . 24 MET CB C 37.682 0.053 . 212 . 24 MET HB2 H 1.818 0.011 . 213 . 24 MET HB3 H 1.542 0.006 . 214 . 24 MET CG C 30.471 0.075 . 215 . 24 MET HG2 H 2.242 0.010 . 216 . 24 MET CE C 16.948 0.000 . 217 . 24 MET HE H 1.983 0.000 . 218 . 25 LEU H H 7.879 0.003 . 219 . 25 LEU N N 127.666 0.013 . 220 . 25 LEU CA C 53.839 0.035 . 221 . 25 LEU HA H 5.037 0.003 . 222 . 25 LEU CB C 44.268 0.057 . 223 . 25 LEU HB2 H 1.845 0.013 . 224 . 25 LEU HB3 H 0.914 0.009 . 225 . 25 LEU CG C 26.382 0.022 . 226 . 25 LEU CD1 C 26.675 0.036 . 227 . 25 LEU HD1 H 0.727 0.006 . 228 . 25 LEU CD2 C 27.507 0.038 . 229 . 25 LEU HD2 H 0.542 0.004 . 230 . 25 LEU HG H 1.853 0.002 . 231 . 26 VAL H H 9.190 0.001 . 232 . 26 VAL N N 125.184 0.016 . 233 . 26 VAL CA C 61.233 0.039 . 234 . 26 VAL HA H 4.174 0.002 . 235 . 26 VAL CB C 34.791 0.011 . 236 . 26 VAL HB H 1.784 0.006 . 237 . 26 VAL CG1 C 22.220 0.009 . 238 . 26 VAL HG1 H -0.129 0.002 . 239 . 26 VAL CG2 C 22.062 0.002 . 240 . 26 VAL HG2 H 0.367 0.001 . 241 . 27 GLU H H 8.241 0.003 . 242 . 27 GLU N N 126.586 0.025 . 243 . 27 GLU CA C 53.832 0.045 . 244 . 27 GLU HA H 4.821 0.004 . 245 . 27 GLU CB C 29.051 0.022 . 246 . 27 GLU HB2 H 1.742 0.003 . 247 . 27 GLU HB3 H 1.114 0.006 . 248 . 27 GLU CG C 32.303 0.000 . 249 . 27 GLU HG2 H 1.705 0.000 . 250 . 27 GLU HG3 H 1.663 0.000 . 251 . 28 PHE H H 9.792 0.004 . 252 . 28 PHE N N 129.657 0.019 . 253 . 28 PHE CA C 57.304 0.034 . 254 . 28 PHE HA H 5.330 0.003 . 255 . 28 PHE CB C 40.441 0.044 . 256 . 28 PHE HB2 H 3.370 0.003 . 257 . 28 PHE HB3 H 3.186 0.005 . 258 . 28 PHE CD1 C 58.233 0.000 . 259 . 28 PHE HD1 H 7.400 0.003 . 260 . 28 PHE CE1 C 54.588 0.000 . 261 . 28 PHE HE1 H 6.915 0.003 . 262 . 29 PHE H H 8.977 0.003 . 263 . 29 PHE N N 122.311 0.020 . 264 . 29 PHE CA C 55.429 0.026 . 265 . 29 PHE HA H 4.959 0.005 . 266 . 29 PHE CB C 43.248 0.013 . 267 . 29 PHE HB2 H 2.770 0.002 . 268 . 29 PHE HB3 H 2.583 0.001 . 269 . 29 PHE CD1 C 55.439 0.009 . 270 . 29 PHE HD1 H 6.612 0.000 . 271 . 29 PHE HE1 H 6.772 0.000 . 272 . 30 ALA H H 6.052 0.005 . 273 . 30 ALA N N 118.132 0.020 . 274 . 30 ALA CA C 49.021 0.053 . 275 . 30 ALA HA H 3.983 0.002 . 276 . 30 ALA CB C 20.533 0.002 . 277 . 30 ALA HB H -0.314 0.001 . 278 . 31 PRO CA C 65.127 0.022 . 279 . 31 PRO HA H 4.238 0.005 . 280 . 31 PRO HB2 H 2.305 0.000 . 281 . 31 PRO HB3 H 1.840 0.000 . 282 . 31 PRO HG2 H 1.982 0.001 . 283 . 31 PRO HG3 H 1.868 0.000 . 284 . 31 PRO CD C 51.490 0.024 . 285 . 31 PRO HD2 H 3.373 0.009 . 286 . 31 PRO HD3 H 3.213 0.000 . 287 . 32 TRP CA C 54.579 0.000 . 288 . 32 TRP HA H 4.518 0.010 . 289 . 32 TRP CB C 28.817 0.079 . 290 . 32 TRP HB2 H 3.535 0.015 . 291 . 32 TRP HB3 H 3.167 0.008 . 292 . 32 TRP CD1 C 53.005 0.000 . 293 . 32 TRP HD1 H 7.261 0.002 . 294 . 32 TRP NE1 N 130.668 0.000 . 295 . 32 TRP HE1 H 10.209 0.000 . 296 . 32 TRP CZ2 C 39.630 0.000 . 297 . 32 TRP HZ2 H 7.453 0.003 . 298 . 32 TRP HH2 H 7.293 0.000 . 299 . 33 CYS CA C 56.102 0.017 . 300 . 33 CYS HA H 4.507 0.014 . 301 . 33 CYS CB C 30.274 0.018 . 302 . 33 CYS HB2 H 3.091 0.012 . 303 . 33 CYS HB3 H 3.001 0.006 . 304 . 34 GLY H H 8.324 0.004 . 305 . 34 GLY N N 110.954 0.008 . 306 . 34 GLY CA C 45.415 0.071 . 307 . 34 GLY HA2 H 4.165 0.003 . 308 . 34 GLY HA3 H 3.576 0.003 . 309 . 35 HIS CA C 59.041 0.050 . 310 . 35 HIS HA H 4.489 0.003 . 311 . 35 HIS CB C 30.873 0.002 . 312 . 35 HIS HB2 H 3.104 0.004 . 313 . 35 HIS CD2 C 43.619 0.000 . 314 . 35 HIS HD2 H 7.132 0.004 . 315 . 36 CYS H H 8.694 0.005 . 316 . 36 CYS N N 117.235 0.015 . 317 . 36 CYS CA C 63.825 0.051 . 318 . 36 CYS HA H 4.134 0.004 . 319 . 36 CYS CB C 33.932 0.000 . 320 . 36 CYS HB2 H 2.864 0.000 . 321 . 37 LYS H H 8.028 0.005 . 322 . 37 LYS N N 123.624 0.019 . 323 . 37 LYS CA C 59.871 0.037 . 324 . 37 LYS HA H 4.025 0.003 . 325 . 37 LYS CB C 32.325 0.037 . 326 . 37 LYS HB2 H 1.998 0.001 . 327 . 37 LYS HB3 H 1.929 0.001 . 328 . 37 LYS CG C 25.464 0.047 . 329 . 37 LYS HG2 H 1.615 0.003 . 330 . 37 LYS HG3 H 1.432 0.004 . 331 . 37 LYS CD C 29.503 0.000 . 332 . 37 LYS HD2 H 1.680 0.000 . 333 . 37 LYS CE C 42.299 0.043 . 334 . 37 LYS HZ H 2.955 0.001 . 335 . 38 ARG H H 7.483 0.002 . 336 . 38 ARG N N 117.486 0.011 . 337 . 38 ARG CA C 58.671 0.016 . 338 . 38 ARG HA H 4.057 0.030 . 339 . 38 ARG CB C 30.424 0.038 . 340 . 38 ARG HB2 H 1.873 0.002 . 341 . 38 ARG CG C 27.760 0.057 . 342 . 38 ARG HG2 H 1.749 0.002 . 343 . 38 ARG HG3 H 1.660 0.005 . 344 . 38 ARG CD C 43.398 0.049 . 345 . 38 ARG HD2 H 3.185 0.002 . 346 . 39 LEU H H 7.313 0.001 . 347 . 39 LEU N N 117.160 0.013 . 348 . 39 LEU CA C 56.009 0.029 . 349 . 39 LEU HA H 4.260 0.007 . 350 . 39 LEU CB C 42.540 0.059 . 351 . 39 LEU HB2 H 1.684 0.005 . 352 . 39 LEU HB3 H 1.594 0.003 . 353 . 39 LEU CG C 27.460 0.014 . 354 . 39 LEU CD1 C 23.268 0.036 . 355 . 39 LEU HD1 H 0.823 0.005 . 356 . 39 LEU CD2 C 26.763 0.031 . 357 . 39 LEU HD2 H 0.624 0.009 . 358 . 39 LEU HG H 1.435 0.002 . 359 . 40 ALA H H 7.208 0.003 . 360 . 40 ALA N N 120.672 0.018 . 361 . 40 ALA CA C 57.409 0.045 . 362 . 40 ALA HA H 4.157 0.002 . 363 . 40 ALA CB C 15.687 0.020 . 364 . 40 ALA HB H 1.378 0.002 . 365 . 41 PRO CA C 66.032 0.067 . 366 . 41 PRO HA H 4.285 0.004 . 367 . 41 PRO CB C 31.046 0.049 . 368 . 41 PRO HB2 H 2.239 0.005 . 369 . 41 PRO HB3 H 1.882 0.003 . 370 . 41 PRO CG C 28.630 0.052 . 371 . 41 PRO HG2 H 2.030 0.005 . 372 . 41 PRO CD C 49.839 0.000 . 373 . 41 PRO HD2 H 3.868 0.000 . 374 . 41 PRO HD3 H 3.593 0.000 . 375 . 42 GLU H H 6.962 0.004 . 376 . 42 GLU N N 117.419 0.023 . 377 . 42 GLU CA C 57.937 0.047 . 378 . 42 GLU HA H 4.142 0.004 . 379 . 42 GLU CB C 29.346 0.011 . 380 . 42 GLU HB2 H 2.187 0.006 . 381 . 42 GLU HB3 H 1.982 0.000 . 382 . 42 GLU CG C 35.377 0.017 . 383 . 42 GLU HG2 H 2.631 0.002 . 384 . 42 GLU HG3 H 2.336 0.003 . 385 . 43 TYR H H 8.444 0.003 . 386 . 43 TYR N N 123.302 0.087 . 387 . 43 TYR CA C 62.942 0.034 . 388 . 43 TYR HA H 3.569 0.003 . 389 . 43 TYR CB C 39.776 0.044 . 390 . 43 TYR HB2 H 2.970 0.008 . 391 . 43 TYR HB3 H 2.508 0.000 . 392 . 43 TYR CD1 C 56.634 0.000 . 393 . 43 TYR HD1 H 6.530 0.003 . 394 . 43 TYR CE1 C 42.513 0.000 . 395 . 43 TYR HE1 H 6.143 0.003 . 396 . 44 GLU H H 8.135 0.001 . 397 . 44 GLU N N 114.714 0.017 . 398 . 44 GLU CA C 58.872 0.045 . 399 . 44 GLU HA H 3.624 0.005 . 400 . 44 GLU CB C 29.675 0.055 . 401 . 44 GLU HB2 H 2.021 0.006 . 402 . 44 GLU HB3 H 1.889 0.001 . 403 . 44 GLU CG C 35.556 0.003 . 404 . 44 GLU HG2 H 2.368 0.000 . 405 . 44 GLU HG3 H 2.280 0.000 . 406 . 45 ALA H H 7.246 0.002 . 407 . 45 ALA N N 120.148 0.010 . 408 . 45 ALA CA C 54.877 0.041 . 409 . 45 ALA HA H 4.040 0.001 . 410 . 45 ALA CB C 18.236 0.016 . 411 . 45 ALA HB H 1.383 0.005 . 412 . 46 ALA H H 8.242 0.002 . 413 . 46 ALA N N 120.387 0.011 . 414 . 46 ALA CA C 54.812 0.044 . 415 . 46 ALA HA H 3.574 0.003 . 416 . 46 ALA CB C 18.213 0.055 . 417 . 46 ALA HB H 1.137 0.006 . 418 . 47 ALA H H 8.058 0.003 . 419 . 47 ALA N N 119.681 0.017 . 420 . 47 ALA CA C 54.903 0.031 . 421 . 47 ALA HA H 3.652 0.001 . 422 . 47 ALA CB C 19.514 0.025 . 423 . 47 ALA HB H 1.102 0.003 . 424 . 48 THR H H 7.781 0.002 . 425 . 48 THR N N 116.071 0.052 . 426 . 48 THR CA C 66.648 0.048 . 427 . 48 THR HA H 3.933 0.002 . 428 . 48 THR CB C 69.218 0.044 . 429 . 48 THR HB H 3.937 0.000 . 430 . 48 THR CG2 C 22.284 0.122 . 431 . 48 THR HG2 H 1.183 0.015 . 432 . 49 ARG H H 7.793 0.004 . 433 . 49 ARG N N 120.889 0.015 . 434 . 49 ARG CA C 59.290 0.029 . 435 . 49 ARG HA H 3.981 0.000 . 436 . 49 ARG CB C 31.660 0.027 . 437 . 49 ARG HB2 H 1.912 0.000 . 438 . 49 ARG HB3 H 1.633 0.000 . 439 . 49 ARG HG2 H 1.834 0.000 . 440 . 49 ARG HG3 H 1.712 0.000 . 441 . 49 ARG CD C 44.448 0.036 . 442 . 49 ARG HD2 H 3.143 0.003 . 443 . 49 ARG HD3 H 2.747 0.008 . 444 . 50 LEU H H 7.810 0.004 . 445 . 50 LEU N N 117.825 0.022 . 446 . 50 LEU CA C 54.054 0.041 . 447 . 50 LEU HA H 4.268 0.007 . 448 . 50 LEU CB C 42.494 0.053 . 449 . 50 LEU HB2 H 2.022 0.009 . 450 . 50 LEU HB3 H 1.618 0.000 . 451 . 50 LEU CD1 C 23.229 0.000 . 452 . 50 LEU HD1 H 0.809 0.000 . 453 . 50 LEU CD2 C 27.869 0.034 . 454 . 50 LEU HD2 H 0.636 0.004 . 455 . 50 LEU HG H 1.539 0.001 . 456 . 51 LYS H H 7.104 0.004 . 457 . 51 LYS N N 125.231 0.014 . 458 . 51 LYS CA C 59.000 0.028 . 459 . 51 LYS HA H 4.016 0.009 . 460 . 51 LYS CB C 32.484 0.030 . 461 . 51 LYS HB2 H 1.796 0.000 . 462 . 51 LYS CG C 24.333 0.050 . 463 . 51 LYS HG2 H 1.359 0.002 . 464 . 51 LYS CD C 29.661 0.000 . 465 . 51 LYS HD2 H 1.600 0.000 . 466 . 51 LYS CE C 42.232 0.000 . 467 . 51 LYS HZ H 2.888 0.012 . 468 . 52 GLY H H 9.131 0.004 . 469 . 52 GLY N N 115.980 0.020 . 470 . 52 GLY CA C 45.392 0.013 . 471 . 52 GLY HA2 H 4.179 0.000 . 472 . 52 GLY HA3 H 3.591 0.000 . 473 . 53 ILE H H 8.535 0.002 . 474 . 53 ILE N N 121.029 0.015 . 475 . 53 ILE CA C 63.280 0.030 . 476 . 53 ILE HA H 4.178 0.001 . 477 . 53 ILE CB C 39.959 0.057 . 478 . 53 ILE HB H 1.649 0.006 . 479 . 53 ILE CG2 C 17.634 0.010 . 480 . 53 ILE CG1 C 26.913 0.000 . 481 . 53 ILE HG12 H 1.331 0.003 . 482 . 53 ILE HG13 H 0.848 0.000 . 483 . 53 ILE CD1 C 13.489 0.011 . 484 . 53 ILE HD1 H 0.783 0.002 . 485 . 53 ILE HG2 H 0.833 0.005 . 486 . 54 VAL H H 7.991 0.005 . 487 . 54 VAL N N 117.514 0.023 . 488 . 54 VAL CA C 59.764 0.055 . 489 . 54 VAL HA H 4.442 0.004 . 490 . 54 VAL CB C 37.217 0.029 . 491 . 54 VAL HB H 1.836 0.006 . 492 . 54 VAL CG1 C 22.643 0.000 . 493 . 54 VAL HG1 H 0.817 0.007 . 494 . 55 PRO CA C 62.235 0.047 . 495 . 55 PRO HA H 4.359 0.012 . 496 . 55 PRO CB C 32.452 0.086 . 497 . 55 PRO HB2 H 2.193 0.013 . 498 . 55 PRO HB3 H 1.678 0.008 . 499 . 55 PRO CG C 27.841 0.071 . 500 . 55 PRO HG2 H 2.057 0.000 . 501 . 55 PRO HG3 H 1.932 0.000 . 502 . 55 PRO CD C 51.192 0.025 . 503 . 55 PRO HD2 H 4.367 0.000 . 504 . 55 PRO HD3 H 3.555 0.000 . 505 . 56 LEU H H 8.490 0.003 . 506 . 56 LEU N N 126.055 0.012 . 507 . 56 LEU CA C 54.647 0.036 . 508 . 56 LEU HA H 4.791 0.006 . 509 . 56 LEU CB C 44.938 0.037 . 510 . 56 LEU HB2 H 1.234 0.004 . 511 . 56 LEU HB3 H 0.902 0.008 . 512 . 56 LEU CG C 31.102 0.000 . 513 . 56 LEU CD1 C 24.013 0.007 . 514 . 56 LEU HD1 H 0.437 0.004 . 515 . 56 LEU CD2 C 25.918 0.000 . 516 . 56 LEU HD2 H -0.299 0.005 . 517 . 56 LEU HG H 1.383 0.003 . 518 . 57 ALA H H 9.138 0.004 . 519 . 57 ALA N N 121.385 0.006 . 520 . 57 ALA CA C 49.405 0.037 . 521 . 57 ALA HA H 5.704 0.001 . 522 . 57 ALA CB C 26.094 0.027 . 523 . 57 ALA HB H 1.191 0.005 . 524 . 58 LYS H H 9.140 0.003 . 525 . 58 LYS N N 121.385 0.007 . 526 . 58 LYS CA C 54.721 0.049 . 527 . 58 LYS HA H 5.460 0.002 . 528 . 58 LYS CB C 36.547 0.063 . 529 . 58 LYS HB2 H 1.704 0.002 . 530 . 58 LYS HB3 H 1.400 0.001 . 531 . 58 LYS CG C 23.697 0.064 . 532 . 58 LYS HG2 H 1.235 0.004 . 533 . 58 LYS CD C 29.827 0.054 . 534 . 58 LYS HD2 H 0.971 0.002 . 535 . 58 LYS HD3 H 1.127 0.000 . 536 . 58 LYS CE C 46.396 0.000 . 537 . 58 LYS HE2 H 2.680 0.000 . 538 . 58 LYS HE3 H 2.618 0.001 . 539 . 59 VAL H H 8.734 0.003 . 540 . 59 VAL N N 119.477 0.084 . 541 . 59 VAL CA C 60.695 0.032 . 542 . 59 VAL HA H 4.375 0.004 . 543 . 59 VAL CB C 36.079 0.044 . 544 . 59 VAL HB H 1.651 0.004 . 545 . 59 VAL CG1 C 21.575 0.019 . 546 . 59 VAL HG1 H 0.644 0.011 . 547 . 59 VAL CG2 C 21.733 0.015 . 548 . 59 VAL HG2 H 0.547 0.003 . 549 . 60 ASP H H 9.074 0.003 . 550 . 60 ASP N N 125.486 0.016 . 551 . 60 ASP CA C 51.813 0.027 . 552 . 60 ASP HA H 3.125 0.004 . 553 . 60 ASP CB C 39.940 0.028 . 554 . 60 ASP HB2 H 2.561 0.039 . 555 . 60 ASP HB3 H 2.229 0.004 . 556 . 61 CYS H H 8.938 0.004 . 557 . 61 CYS N N 126.364 0.006 . 558 . 61 CYS CA C 54.800 0.048 . 559 . 61 CYS HA H 4.540 0.006 . 560 . 61 CYS CB C 39.022 0.043 . 561 . 61 CYS HB2 H 3.324 0.001 . 562 . 61 CYS HB3 H 2.312 0.005 . 563 . 62 THR H H 8.764 0.002 . 564 . 62 THR N N 113.199 0.017 . 565 . 62 THR CA C 64.340 0.047 . 566 . 62 THR HA H 4.152 0.004 . 567 . 62 THR CB C 68.436 0.041 . 568 . 62 THR HB H 4.190 0.000 . 569 . 62 THR CG2 C 23.481 0.000 . 570 . 62 THR HG2 H 1.194 0.004 . 571 . 63 ALA H H 6.503 0.002 . 572 . 63 ALA N N 122.410 0.025 . 573 . 63 ALA CA C 51.995 0.019 . 574 . 63 ALA HA H 4.508 0.003 . 575 . 63 ALA CB C 21.475 0.039 . 576 . 63 ALA HB H 1.283 0.003 . 577 . 64 ASN H H 7.391 0.003 . 578 . 64 ASN N N 119.241 0.013 . 579 . 64 ASN CA C 52.719 0.038 . 580 . 64 ASN HA H 5.192 0.004 . 581 . 64 ASN CB C 39.337 0.037 . 582 . 64 ASN HB2 H 2.639 0.002 . 583 . 64 ASN HB3 H 2.419 0.006 . 584 . 65 THR H H 7.663 0.002 . 585 . 65 THR N N 113.772 0.016 . 586 . 65 THR CA C 65.580 0.055 . 587 . 65 THR HA H 3.853 0.006 . 588 . 65 THR CB C 69.108 0.052 . 589 . 65 THR HB H 3.991 0.000 . 590 . 65 THR CG2 C 22.128 0.000 . 591 . 65 THR HG2 H 1.190 0.000 . 592 . 66 ASN H H 9.296 0.001 . 593 . 66 ASN N N 121.280 0.011 . 594 . 66 ASN CA C 57.106 0.063 . 595 . 66 ASN HA H 4.289 0.003 . 596 . 66 ASN CB C 37.789 0.023 . 597 . 66 ASN HB2 H 2.716 0.002 . 598 . 66 ASN HB3 H 2.595 0.006 . 599 . 66 ASN ND2 N 113.740 0.001 . 600 . 66 ASN HD21 H 7.532 0.000 . 601 . 66 ASN HD22 H 6.926 0.000 . 602 . 67 THR H H 8.787 0.005 . 603 . 67 THR N N 119.524 0.044 . 604 . 67 THR CA C 68.081 0.041 . 605 . 67 THR HA H 3.578 0.007 . 606 . 67 THR CB C 68.089 0.000 . 607 . 67 THR HB H 3.879 0.002 . 608 . 67 THR HG2 H 0.542 0.004 . 609 . 68 CYS H H 7.362 0.001 . 610 . 68 CYS N N 116.516 0.015 . 611 . 68 CYS CA C 61.909 0.026 . 612 . 68 CYS HA H 4.086 0.020 . 613 . 68 CYS CB C 43.395 0.026 . 614 . 68 CYS HB2 H 3.681 0.006 . 615 . 68 CYS HB3 H 2.921 0.004 . 616 . 69 ASN H H 8.407 0.006 . 617 . 69 ASN N N 117.710 0.017 . 618 . 69 ASN CA C 55.709 0.066 . 619 . 69 ASN HA H 4.397 0.007 . 620 . 69 ASN CB C 37.846 0.049 . 621 . 69 ASN HB2 H 2.817 0.002 . 622 . 69 ASN HB3 H 2.684 0.010 . 623 . 69 ASN ND2 N 111.909 0.001 . 624 . 69 ASN HD21 H 7.568 0.000 . 625 . 69 ASN HD22 H 6.827 0.000 . 626 . 70 LYS H H 7.864 0.003 . 627 . 70 LYS N N 123.246 0.012 . 628 . 70 LYS CA C 59.508 0.075 . 629 . 70 LYS HA H 3.694 0.003 . 630 . 70 LYS CB C 31.978 0.046 . 631 . 70 LYS HB2 H 1.621 0.001 . 632 . 70 LYS HB3 H 1.466 0.013 . 633 . 70 LYS CG C 24.639 0.050 . 634 . 70 LYS HG2 H 0.912 0.001 . 635 . 70 LYS HG3 H 0.314 0.005 . 636 . 70 LYS CD C 29.715 0.059 . 637 . 70 LYS HD2 H 1.378 0.004 . 638 . 70 LYS CE C 42.296 0.040 . 639 . 70 LYS HZ H 2.752 0.000 . 640 . 71 TYR H H 6.754 0.004 . 641 . 71 TYR N N 112.648 0.009 . 642 . 71 TYR CA C 58.599 0.032 . 643 . 71 TYR HA H 4.457 0.001 . 644 . 71 TYR CB C 37.574 0.051 . 645 . 71 TYR HB2 H 3.120 0.004 . 646 . 71 TYR HB3 H 1.960 0.008 . 647 . 71 TYR CD1 C 57.817 0.000 . 648 . 71 TYR HD1 H 7.248 0.001 . 649 . 71 TYR CE1 C 43.320 0.000 . 650 . 71 TYR HE1 H 6.678 0.006 . 651 . 72 GLY H H 7.459 0.004 . 652 . 72 GLY N N 108.176 0.010 . 653 . 72 GLY CA C 47.421 0.027 . 654 . 72 GLY HA2 H 3.742 0.002 . 655 . 72 GLY HA3 H 3.624 0.005 . 656 . 73 VAL H H 7.654 0.001 . 657 . 73 VAL N N 119.638 0.015 . 658 . 73 VAL CA C 63.927 0.040 . 659 . 73 VAL HA H 3.631 0.001 . 660 . 73 VAL CB C 31.342 0.023 . 661 . 73 VAL HB H 1.788 0.009 . 662 . 73 VAL CG1 C 22.502 0.018 . 663 . 73 VAL HG1 H 0.882 0.005 . 664 . 73 VAL CG2 C 21.422 0.015 . 665 . 73 VAL HG2 H 0.192 0.001 . 666 . 74 SER H H 8.852 0.009 . 667 . 74 SER N N 123.733 0.013 . 668 . 74 SER CA C 57.568 0.048 . 669 . 74 SER HA H 4.417 0.003 . 670 . 74 SER CB C 64.534 0.043 . 671 . 74 SER HB2 H 3.783 0.005 . 672 . 74 SER HB3 H 3.547 0.003 . 673 . 75 GLY H H 7.213 0.003 . 674 . 75 GLY N N 109.775 0.062 . 675 . 75 GLY CA C 44.100 0.054 . 676 . 75 GLY HA2 H 3.473 0.005 . 677 . 75 GLY HA3 H 3.534 0.023 . 678 . 76 TYR H H 8.365 0.006 . 679 . 76 TYR N N 117.706 0.049 . 680 . 76 TYR CA C 53.516 0.034 . 681 . 76 TYR HA H 5.195 0.009 . 682 . 76 TYR CB C 40.694 0.009 . 683 . 76 TYR HB2 H 2.992 0.002 . 684 . 76 TYR HB3 H 2.818 0.002 . 685 . 76 TYR CD1 C 57.725 0.000 . 686 . 76 TYR HD1 H 6.673 0.003 . 687 . 76 TYR CE1 C 42.933 0.000 . 688 . 76 TYR HE1 H 6.620 0.001 . 689 . 77 PRO CA C 63.220 0.044 . 690 . 77 PRO HA H 5.223 0.001 . 691 . 77 PRO CB C 34.231 0.046 . 692 . 77 PRO HB2 H 2.431 0.006 . 693 . 77 PRO HB3 H 1.737 0.002 . 694 . 77 PRO CG C 24.435 0.063 . 695 . 77 PRO HG2 H 2.010 0.001 . 696 . 77 PRO HG3 H 1.738 0.006 . 697 . 77 PRO CD C 50.129 0.000 . 698 . 77 PRO HD2 H 3.855 0.002 . 699 . 77 PRO HD3 H 3.335 0.006 . 700 . 78 THR H H 8.954 0.003 . 701 . 78 THR N N 118.212 0.018 . 702 . 78 THR CA C 63.446 0.079 . 703 . 78 THR HA H 4.642 0.000 . 704 . 78 THR CB C 72.021 0.067 . 705 . 78 THR HB H 4.177 0.005 . 706 . 78 THR HG2 H 1.294 0.008 . 707 . 79 LEU H H 9.498 0.003 . 708 . 79 LEU N N 131.468 0.010 . 709 . 79 LEU CA C 54.716 0.029 . 710 . 79 LEU HA H 5.689 0.002 . 711 . 79 LEU CB C 44.505 0.024 . 712 . 79 LEU HB2 H 2.147 0.004 . 713 . 79 LEU HB3 H 1.532 0.009 . 714 . 79 LEU CG C 29.567 0.034 . 715 . 79 LEU CD1 C 25.636 0.007 . 716 . 79 LEU HD1 H 0.912 0.004 . 717 . 79 LEU CD2 C 26.600 0.015 . 718 . 79 LEU HD2 H 0.826 0.003 . 719 . 79 LEU HG H 1.518 0.002 . 720 . 80 LYS H H 9.294 0.002 . 721 . 80 LYS N N 122.597 0.022 . 722 . 80 LYS CA C 55.386 0.056 . 723 . 80 LYS HA H 5.000 0.006 . 724 . 80 LYS CB C 38.617 0.031 . 725 . 80 LYS HB2 H 1.809 0.002 . 726 . 80 LYS HB3 H 1.721 0.001 . 727 . 80 LYS CG C 26.630 0.057 . 728 . 80 LYS HG2 H 1.395 0.011 . 729 . 80 LYS CD C 29.193 0.000 . 730 . 80 LYS HD2 H 1.543 0.000 . 731 . 80 LYS CE C 42.070 0.047 . 732 . 80 LYS HZ H 2.617 0.000 . 733 . 81 ILE H H 8.708 0.002 . 734 . 81 ILE N N 122.626 0.018 . 735 . 81 ILE CA C 60.328 0.007 . 736 . 81 ILE HA H 4.643 0.000 . 737 . 81 ILE CB C 39.373 0.047 . 738 . 81 ILE HB H 1.569 0.000 . 739 . 81 ILE CG2 C 18.850 0.007 . 740 . 81 ILE CG1 C 29.391 0.006 . 741 . 81 ILE CD1 C 13.915 0.002 . 742 . 81 ILE HD1 H 0.894 0.001 . 743 . 81 ILE HG12 H 0.913 0.007 . 744 . 81 ILE HG2 H 0.776 0.003 . 745 . 82 PHE H H 9.180 0.002 . 746 . 82 PHE N N 126.768 0.021 . 747 . 82 PHE CA C 56.705 0.026 . 748 . 82 PHE HA H 4.910 0.003 . 749 . 82 PHE CB C 42.297 0.046 . 750 . 82 PHE HB2 H 2.631 0.004 . 751 . 82 PHE HB3 H 2.495 0.001 . 752 . 82 PHE CD1 C 56.594 0.000 . 753 . 82 PHE HD1 H 6.771 0.000 . 754 . 82 PHE CE1 C 55.048 0.000 . 755 . 82 PHE HE1 H 6.965 0.004 . 756 . 83 ARG H H 9.083 0.004 . 757 . 83 ARG N N 122.283 0.033 . 758 . 83 ARG CA C 54.779 0.060 . 759 . 83 ARG HA H 5.034 0.001 . 760 . 83 ARG CB C 33.605 0.071 . 761 . 83 ARG HB2 H 1.700 0.002 . 762 . 83 ARG HB3 H 1.391 0.018 . 763 . 83 ARG CG C 27.982 0.030 . 764 . 83 ARG HG2 H 1.438 0.001 . 765 . 83 ARG CD C 43.535 0.066 . 766 . 83 ARG HD2 H 3.163 0.014 . 767 . 83 ARG HD3 H 3.082 0.025 . 768 . 83 ARG NE N 120.445 0.000 . 769 . 83 ARG HE H 7.295 0.000 . 770 . 84 ASP H H 9.409 0.004 . 771 . 84 ASP N N 128.000 0.010 . 772 . 84 ASP CA C 55.803 0.056 . 773 . 84 ASP HA H 4.359 0.006 . 774 . 84 ASP CB C 39.897 0.043 . 775 . 84 ASP HB2 H 2.910 0.002 . 776 . 84 ASP HB3 H 2.632 0.000 . 777 . 85 GLY H H 8.967 0.003 . 778 . 85 GLY N N 103.006 0.000 . 779 . 85 GLY CA C 45.708 0.036 . 780 . 85 GLY HA2 H 4.105 0.002 . 781 . 85 GLY HA3 H 3.284 0.002 . 782 . 86 GLU H H 7.867 0.004 . 783 . 86 GLU N N 118.981 0.015 . 784 . 86 GLU CA C 54.204 0.049 . 785 . 86 GLU HA H 4.811 0.001 . 786 . 86 GLU CB C 32.925 0.029 . 787 . 86 GLU HB2 H 2.081 0.004 . 788 . 86 GLU HB3 H 1.905 0.007 . 789 . 86 GLU CG C 36.013 0.005 . 790 . 86 GLU HG2 H 2.272 0.013 . 791 . 86 GLU HG3 H 2.207 0.000 . 792 . 87 GLU H H 8.970 0.002 . 793 . 87 GLU N N 125.180 0.014 . 794 . 87 GLU CA C 58.754 0.025 . 795 . 87 GLU HA H 2.896 0.005 . 796 . 87 GLU CB C 29.824 0.047 . 797 . 87 GLU HB2 H 1.875 0.004 . 798 . 87 GLU HB3 H 1.679 0.000 . 799 . 87 GLU CG C 37.023 0.009 . 800 . 87 GLU HG2 H 1.823 0.000 . 801 . 87 GLU HG3 H 1.743 0.000 . 802 . 88 ALA H H 9.094 0.005 . 803 . 88 ALA N N 130.401 0.015 . 804 . 88 ALA CA C 51.602 0.040 . 805 . 88 ALA HA H 4.567 0.003 . 806 . 88 ALA CB C 20.056 0.015 . 807 . 88 ALA HB H 1.154 0.002 . 808 . 89 GLY H H 7.605 0.008 . 809 . 89 GLY N N 106.886 0.101 . 810 . 89 GLY CA C 44.721 0.076 . 811 . 89 GLY HA2 H 4.277 0.001 . 812 . 89 GLY HA3 H 3.825 0.004 . 813 . 90 ALA H H 8.413 0.001 . 814 . 90 ALA N N 121.338 0.006 . 815 . 90 ALA CA C 51.709 0.016 . 816 . 90 ALA HA H 4.717 0.014 . 817 . 90 ALA CB C 20.291 0.011 . 818 . 90 ALA HB H 1.339 0.004 . 819 . 91 TYR H H 8.084 0.003 . 820 . 91 TYR N N 120.164 0.039 . 821 . 91 TYR CA C 57.740 0.056 . 822 . 91 TYR HA H 4.526 0.001 . 823 . 91 TYR CB C 38.907 0.024 . 824 . 91 TYR HB2 H 2.679 0.002 . 825 . 91 TYR HB3 H 2.527 0.001 . 826 . 91 TYR CD1 C 57.476 0.000 . 827 . 91 TYR HD1 H 6.707 0.005 . 828 . 91 TYR CE1 C 42.860 0.000 . 829 . 91 TYR HE1 H 6.284 0.002 . 830 . 92 ASP H H 8.444 0.003 . 831 . 92 ASP N N 130.543 0.016 . 832 . 92 ASP CA C 53.160 0.037 . 833 . 92 ASP HA H 4.619 0.030 . 834 . 92 ASP CB C 41.473 0.035 . 835 . 92 ASP HB2 H 2.466 0.006 . 836 . 92 ASP HB3 H 2.418 0.007 . 837 . 94 PRO CA C 62.798 0.000 . 838 . 94 PRO HA H 4.365 0.000 . 839 . 94 PRO CB C 32.578 0.052 . 840 . 94 PRO HB2 H 2.363 0.004 . 841 . 94 PRO HB3 H 1.787 0.000 . 842 . 94 PRO CG C 27.686 0.000 . 843 . 94 PRO HG2 H 1.954 0.000 . 844 . 94 PRO CD C 49.712 0.025 . 845 . 94 PRO HD2 H 3.460 0.000 . 846 . 94 PRO HD3 H 3.216 0.003 . 847 . 95 ARG H H 9.251 0.005 . 848 . 95 ARG N N 127.788 0.044 . 849 . 95 ARG CA C 55.800 0.029 . 850 . 95 ARG HA H 4.308 0.053 . 851 . 95 ARG CB C 28.313 0.060 . 852 . 95 ARG HB2 H 2.035 0.004 . 853 . 95 ARG HB3 H 1.716 0.004 . 854 . 95 ARG CG C 29.289 0.063 . 855 . 95 ARG HG2 H 1.505 0.004 . 856 . 95 ARG CD C 44.059 0.035 . 857 . 95 ARG HD2 H 3.260 0.001 . 858 . 95 ARG HD3 H 3.097 0.000 . 859 . 95 ARG NE N 118.153 2.511 . 860 . 95 ARG HE H 7.583 0.004 . 861 . 96 THR H H 7.484 0.001 . 862 . 96 THR N N 107.280 0.012 . 863 . 96 THR CA C 58.253 0.119 . 864 . 96 THR HA H 4.391 0.001 . 865 . 96 THR CB C 71.841 0.042 . 866 . 96 THR HB H 4.440 0.005 . 867 . 96 THR CG2 C 22.032 0.079 . 868 . 96 THR HG2 H 1.079 0.006 . 869 . 97 ALA H H 10.038 0.004 . 870 . 97 ALA N N 126.537 0.015 . 871 . 97 ALA CA C 56.334 0.035 . 872 . 97 ALA HA H 3.880 0.002 . 873 . 97 ALA CB C 18.717 0.036 . 874 . 97 ALA HB H 1.461 0.000 . 875 . 98 ASP H H 8.608 0.002 . 876 . 98 ASP N N 114.331 0.019 . 877 . 98 ASP CA C 57.398 0.048 . 878 . 98 ASP HA H 4.159 0.001 . 879 . 98 ASP CB C 40.558 0.041 . 880 . 98 ASP HB2 H 2.580 0.002 . 881 . 98 ASP HB3 H 2.401 0.002 . 882 . 99 GLY H H 8.253 0.006 . 883 . 99 GLY N N 109.492 0.085 . 884 . 99 GLY CA C 47.200 0.042 . 885 . 99 GLY HA2 H 3.795 0.000 . 886 . 99 GLY HA3 H 3.484 0.004 . 887 . 100 ILE H H 8.456 0.006 . 888 . 100 ILE N N 123.762 0.044 . 889 . 100 ILE CA C 65.716 0.032 . 890 . 100 ILE HA H 3.473 0.005 . 891 . 100 ILE CB C 39.036 0.051 . 892 . 100 ILE HB H 1.479 0.001 . 893 . 100 ILE CG2 C 18.314 0.054 . 894 . 100 ILE CG1 C 29.527 0.000 . 895 . 100 ILE HG12 H 1.983 0.000 . 896 . 100 ILE HG13 H 0.328 0.000 . 897 . 100 ILE CD1 C 13.118 0.000 . 898 . 100 ILE HD1 H 0.482 0.000 . 899 . 100 ILE HG2 H 0.393 0.006 . 900 . 101 VAL H H 8.373 0.002 . 901 . 101 VAL N N 117.513 0.036 . 902 . 101 VAL CA C 67.180 0.027 . 903 . 101 VAL HA H 3.421 0.002 . 904 . 101 VAL CB C 31.863 0.041 . 905 . 101 VAL HB H 2.015 0.005 . 906 . 101 VAL CG1 C 24.140 0.023 . 907 . 101 VAL HG1 H 0.922 0.003 . 908 . 101 VAL CG2 C 21.433 0.005 . 909 . 101 VAL HG2 H 0.790 0.008 . 910 . 102 SER H H 7.983 0.004 . 911 . 102 SER N N 112.104 0.010 . 912 . 102 SER CA C 61.766 0.027 . 913 . 102 SER HA H 4.043 0.001 . 914 . 102 SER CB C 63.009 0.109 . 915 . 102 SER HB2 H 3.953 0.003 . 916 . 103 HIS H H 8.264 0.002 . 917 . 103 HIS N N 120.115 0.019 . 918 . 103 HIS CA C 60.502 0.007 . 919 . 103 HIS HA H 4.198 0.004 . 920 . 103 HIS CB C 32.031 0.132 . 921 . 103 HIS HB2 H 3.415 0.004 . 922 . 103 HIS HB3 H 3.208 0.000 . 923 . 103 HIS CD2 C 44.033 0.000 . 924 . 103 HIS HD2 H 6.716 0.002 . 925 . 104 LEU H H 8.459 0.012 . 926 . 104 LEU N N 118.463 0.012 . 927 . 104 LEU CA C 56.970 0.096 . 928 . 104 LEU HA H 4.044 0.010 . 929 . 104 LEU CB C 40.558 0.097 . 930 . 104 LEU HB2 H 1.959 0.002 . 931 . 104 LEU HB3 H 1.248 0.003 . 932 . 104 LEU CG C 27.924 0.024 . 933 . 104 LEU CD1 C 22.903 0.000 . 934 . 104 LEU HD1 H 0.820 0.003 . 935 . 104 LEU CD2 C 26.699 0.000 . 936 . 104 LEU HD2 H 0.724 0.007 . 937 . 104 LEU HG H 1.833 0.006 . 938 . 105 LYS H H 8.447 0.009 . 939 . 105 LYS N N 118.458 0.020 . 940 . 105 LYS CA C 60.507 0.050 . 941 . 105 LYS HA H 3.794 0.005 . 942 . 105 LYS CB C 32.292 0.023 . 943 . 105 LYS HB2 H 1.804 0.008 . 944 . 105 LYS HB3 H 1.746 0.000 . 945 . 105 LYS CG C 26.897 0.089 . 946 . 105 LYS HG2 H 1.610 0.000 . 947 . 105 LYS HG3 H 1.204 0.009 . 948 . 105 LYS CD C 29.676 0.071 . 949 . 105 LYS HD2 H 1.541 0.012 . 950 . 105 LYS CE C 41.678 0.125 . 951 . 105 LYS HE2 H 2.791 0.000 . 952 . 105 LYS HE3 H 2.764 0.012 . 953 . 106 LYS H H 7.210 0.002 . 954 . 106 LYS N N 117.803 0.018 . 955 . 106 LYS CA C 58.589 0.086 . 956 . 106 LYS HA H 4.047 0.020 . 957 . 106 LYS CB C 32.275 0.024 . 958 . 106 LYS HB2 H 1.815 0.000 . 959 . 106 LYS HB3 H 1.583 0.004 . 960 . 106 LYS CG C 25.095 0.071 . 961 . 106 LYS HG2 H 1.443 0.002 . 962 . 106 LYS HG3 H 1.335 0.004 . 963 . 106 LYS CD C 29.269 0.053 . 964 . 106 LYS HD2 H 1.584 0.002 . 965 . 106 LYS CE C 42.167 0.000 . 966 . 106 LYS HZ H 2.869 0.000 . 967 . 107 GLN H H 7.597 0.002 . 968 . 107 GLN N N 117.268 0.010 . 969 . 107 GLN CA C 57.008 0.009 . 970 . 107 GLN HA H 4.037 0.002 . 971 . 107 GLN CB C 29.099 0.034 . 972 . 107 GLN HB2 H 2.058 0.006 . 973 . 107 GLN HB3 H 1.885 0.006 . 974 . 107 GLN CG C 33.759 0.005 . 975 . 107 GLN HG2 H 2.235 0.002 . 976 . 107 GLN HG3 H 2.159 0.002 . 977 . 107 GLN NE2 N 110.944 0.000 . 978 . 107 GLN HE21 H 7.025 0.000 . 979 . 107 GLN HE22 H 6.620 0.000 . 980 . 108 ALA H H 7.813 0.008 . 981 . 108 ALA N N 121.155 0.011 . 982 . 108 ALA CA C 53.056 0.038 . 983 . 108 ALA HA H 4.138 0.004 . 984 . 108 ALA CB C 19.196 0.026 . 985 . 108 ALA HB H 1.270 0.005 . 986 . 109 GLY H H 7.618 0.001 . 987 . 109 GLY N N 106.623 0.019 . 988 . 109 GLY CA C 44.924 0.042 . 989 . 109 GLY HA2 H 4.038 0.000 . 990 . 109 GLY HA3 H 4.001 0.000 . 991 . 110 PRO CA C 63.236 0.010 . 992 . 110 PRO HA H 4.362 0.009 . 993 . 110 PRO CB C 32.234 0.057 . 994 . 110 PRO HB2 H 2.207 0.007 . 995 . 110 PRO HB3 H 1.882 0.006 . 996 . 110 PRO CG C 27.267 0.093 . 997 . 110 PRO HG2 H 1.935 0.002 . 998 . 110 PRO CD C 49.891 0.012 . 999 . 110 PRO HD2 H 3.870 0.000 . 1000 . 110 PRO HD3 H 3.589 0.000 . 1001 . 111 ALA H H 8.302 0.003 . 1002 . 111 ALA N N 123.935 0.009 . 1003 . 111 ALA CA C 52.564 0.032 . 1004 . 111 ALA HA H 4.292 0.004 . 1005 . 111 ALA CB C 19.405 0.033 . 1006 . 111 ALA HB H 1.337 0.003 . 1007 . 112 SER H H 8.159 0.003 . 1008 . 112 SER N N 115.572 0.010 . 1009 . 112 SER CA C 58.324 0.050 . 1010 . 112 SER HA H 4.344 0.037 . 1011 . 112 SER CB C 64.059 0.052 . 1012 . 112 SER HB2 H 3.737 0.036 . 1013 . 113 VAL H H 7.606 0.002 . 1014 . 113 VAL N N 125.240 0.015 . 1015 . 113 VAL CA C 63.665 0.044 . 1016 . 113 VAL HA H 3.987 0.002 . 1017 . 113 VAL CB C 33.401 0.021 . 1018 . 113 VAL HB H 2.020 0.004 . 1019 . 113 VAL CG1 C 21.716 0.003 . 1020 . 113 VAL HG1 H 0.816 0.006 . stop_ save_