data_19354 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of Smoothened ; _BMRB_accession_number 19354 _BMRB_flat_file_name bmr19354.str _Entry_type original _Submission_date 2013-07-09 _Accession_date 2013-07-09 _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 Rana Rajashree . . 2 Lee Ho-Jin . . 3 Zheng Jie J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 798 "13C chemical shifts" 556 "15N chemical shifts" 125 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-13 original author . stop_ _Original_release_date 2014-02-13 save_ ############################# # Citation for this entry # ############################# save_Raji _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural insights into the role of the Smoothened cysteine-rich domain in Hedgehog signalling.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24351982 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rana Rajashree . . 2 Carroll Candace E. . 3 Lee Ho-Jin . . 4 Bao Ju . . 5 Marada Suresh . . 6 Grace Christy R.R. . 7 Guibao Cristina D. . 8 Ogden Stacey K. . 9 Zheng Jie J. . stop_ _Journal_abbreviation 'Nat. Commun.' _Journal_name_full 'Nature communications' _Journal_volume 4 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2965 _Page_last 2965 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Smoothened _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Smoothened $entity 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 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 15224.935 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 128 _Mol_residue_sequence ; SGLVPRGSHMVRRARCYPTS NATNTCFGSKLPYELSSLDL TDFHTEKELNDKLNDYYALK HVPKCWAAIQPFLCAVFKPK CEKINGEDMVYLPSYEMCRI TMEPCRILYNTTFFPKFLRC NETLFPTK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 12 SER 2 13 GLY 3 14 LEU 4 15 VAL 5 16 PRO 6 17 ARG 7 18 GLY 8 19 SER 9 20 HIS 10 21 MET 11 22 VAL 12 23 ARG 13 24 ARG 14 25 ALA 15 26 ARG 16 27 CYS 17 28 TYR 18 29 PRO 19 30 THR 20 31 SER 21 32 ASN 22 33 ALA 23 34 THR 24 35 ASN 25 36 THR 26 37 CYS 27 38 PHE 28 39 GLY 29 40 SER 30 41 LYS 31 42 LEU 32 43 PRO 33 44 TYR 34 45 GLU 35 46 LEU 36 47 SER 37 48 SER 38 49 LEU 39 50 ASP 40 51 LEU 41 52 THR 42 53 ASP 43 54 PHE 44 55 HIS 45 56 THR 46 57 GLU 47 58 LYS 48 59 GLU 49 60 LEU 50 61 ASN 51 62 ASP 52 63 LYS 53 64 LEU 54 65 ASN 55 66 ASP 56 67 TYR 57 68 TYR 58 69 ALA 59 70 LEU 60 71 LYS 61 72 HIS 62 73 VAL 63 74 PRO 64 75 LYS 65 76 CYS 66 77 TRP 67 78 ALA 68 79 ALA 69 80 ILE 70 81 GLN 71 82 PRO 72 83 PHE 73 84 LEU 74 85 CYS 75 86 ALA 76 87 VAL 77 88 PHE 78 89 LYS 79 90 PRO 80 91 LYS 81 92 CYS 82 93 GLU 83 94 LYS 84 95 ILE 85 96 ASN 86 97 GLY 87 98 GLU 88 99 ASP 89 100 MET 90 101 VAL 91 102 TYR 92 103 LEU 93 104 PRO 94 105 SER 95 106 TYR 96 107 GLU 97 108 MET 98 109 CYS 99 110 ARG 100 111 ILE 101 112 THR 102 113 MET 103 114 GLU 104 115 PRO 105 116 CYS 106 117 ARG 107 118 ILE 108 119 LEU 109 120 TYR 110 121 ASN 111 122 THR 112 123 THR 113 124 PHE 114 125 PHE 115 126 PRO 116 127 LYS 117 128 PHE 118 129 LEU 119 130 ARG 120 131 CYS 121 132 ASN 122 133 GLU 123 134 THR 124 135 LEU 125 136 PHE 126 137 PRO 127 138 THR 128 139 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-11-09 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 2MAH "Solution Structure Of Smoothened" 100.00 128 100.00 100.00 9.86e-90 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity . . . . . . 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 'recombinant technology' . Escherichia coli . pET28 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 200 mM 'natural abundance' 'acetic acid' 10 mM [U-2H] H2O 90 % 'natural abundance' D2O 10 % '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 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _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_HCCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . 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 . M pH 5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0 internal indirect . . . 0.25144952 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1.00000000 DSS N 15 'methyl protons' ppm 0 internal indirect . . . 0.10132905 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HNCACB' '3D HCCH-TOCSY' 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 Smoothened _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 12 1 SER HA H 4.394 0.020 1 2 12 1 SER HB2 H 3.739 0.020 2 3 12 1 SER HB3 H 3.739 0.020 2 4 12 1 SER H H 8.442 0.020 1 5 12 1 SER C C 175.080 0.300 1 6 12 1 SER CA C 58.057 0.300 1 7 12 1 SER CB C 63.889 0.300 1 8 12 1 SER N N 118.102 0.300 1 9 13 2 GLY H H 8.335 0.020 1 10 13 2 GLY HA2 H 3.816 0.020 2 11 13 2 GLY HA3 H 3.816 0.020 2 12 13 2 GLY C C 173.560 0.300 1 13 13 2 GLY CA C 45.111 0.300 1 14 13 2 GLY N N 110.400 0.300 1 15 14 3 LEU H H 7.915 0.020 1 16 14 3 LEU HA H 4.378 0.020 1 17 14 3 LEU HB2 H 1.495 0.020 2 18 14 3 LEU HB3 H 1.366 0.020 2 19 14 3 LEU HD1 H 0.666 0.020 2 20 14 3 LEU HD2 H 0.666 0.020 2 21 14 3 LEU C C 177.119 0.300 1 22 14 3 LEU CA C 54.838 0.300 1 23 14 3 LEU CB C 42.429 0.300 1 24 14 3 LEU CG C 27.222 0.300 1 25 14 3 LEU CD1 C 23.463 0.300 2 26 14 3 LEU N N 121.222 0.300 1 27 15 4 VAL H H 8.297 0.020 1 28 15 4 VAL HA H 4.335 0.020 1 29 15 4 VAL HB H 1.867 0.020 1 30 15 4 VAL HG1 H 0.755 0.020 2 31 15 4 VAL HG2 H 0.734 0.020 2 32 15 4 VAL C C 175.602 0.300 1 33 15 4 VAL CA C 59.375 0.300 1 34 15 4 VAL CB C 33.197 0.300 1 35 15 4 VAL CG1 C 20.610 0.300 2 36 15 4 VAL CG2 C 20.218 0.300 2 37 15 4 VAL N N 123.222 0.300 1 38 16 5 PRO HA H 4.379 0.020 1 39 16 5 PRO HB2 H 2.131 0.020 2 40 16 5 PRO HB3 H 2.131 0.020 2 41 16 5 PRO HG2 H 1.788 0.020 2 42 16 5 PRO HG3 H 1.788 0.020 2 43 16 5 PRO HD2 H 3.672 0.020 2 44 16 5 PRO HD3 H 3.672 0.020 2 45 16 5 PRO CA C 62.925 0.300 1 46 16 5 PRO CB C 32.043 0.300 1 47 16 5 PRO CG C 27.031 0.300 1 48 16 5 PRO CD C 50.834 0.300 1 49 17 6 ARG H H 8.469 0.020 1 50 17 6 ARG HA H 4.219 0.020 1 51 17 6 ARG HB2 H 1.688 0.020 2 52 17 6 ARG HB3 H 1.688 0.020 2 53 17 6 ARG HG2 H 1.485 0.020 2 54 17 6 ARG HG3 H 1.485 0.020 2 55 17 6 ARG HD2 H 3.028 0.020 2 56 17 6 ARG HD3 H 3.028 0.020 2 57 17 6 ARG HE H 7.198 0.020 1 58 17 6 ARG C C 176.586 0.300 1 59 17 6 ARG CA C 55.479 0.300 1 60 17 6 ARG CB C 30.889 0.300 1 61 17 6 ARG CG C 30.815 0.300 1 62 17 6 ARG CD C 43.224 0.300 1 63 17 6 ARG N N 122.742 0.300 1 64 18 7 GLY H H 8.538 0.020 1 65 18 7 GLY HA2 H 3.933 0.020 2 66 18 7 GLY HA3 H 3.750 0.020 2 67 18 7 GLY C C 174.453 0.300 1 68 18 7 GLY CA C 45.670 0.300 1 69 18 7 GLY N N 111.993 0.300 1 70 19 8 SER HA H 4.318 0.020 1 71 19 8 SER HB2 H 3.685 0.020 2 72 19 8 SER HB3 H 3.685 0.020 2 73 19 8 SER CA C 58.480 0.300 1 74 19 8 SER CB C 63.535 0.300 1 75 20 9 HIS H H 8.344 0.020 1 76 20 9 HIS HA H 4.678 0.020 1 77 20 9 HIS HB2 H 3.096 0.020 2 78 20 9 HIS HB3 H 2.960 0.020 2 79 20 9 HIS HD2 H 6.971 0.020 1 80 20 9 HIS HE1 H 7.694 0.020 1 81 20 9 HIS C C 174.263 0.300 1 82 20 9 HIS CA C 55.889 0.300 1 83 20 9 HIS CB C 32.027 0.300 1 84 20 9 HIS CD2 C 120.436 0.300 1 85 20 9 HIS CE1 C 138.640 0.300 1 86 20 9 HIS N N 120.039 0.300 1 87 21 10 MET H H 8.587 0.020 1 88 21 10 MET HA H 4.676 0.020 1 89 21 10 MET HB2 H 1.838 0.020 2 90 21 10 MET HB3 H 1.838 0.020 2 91 21 10 MET HG2 H 2.155 0.020 2 92 21 10 MET HG3 H 1.906 0.020 2 93 21 10 MET HE H 1.845 0.020 1 94 21 10 MET C C 174.808 0.300 1 95 21 10 MET CA C 54.232 0.300 1 96 21 10 MET CB C 32.377 0.300 1 97 21 10 MET CG C 32.481 0.300 1 98 21 10 MET CE C 16.821 0.300 1 99 21 10 MET N N 120.453 0.300 1 100 22 11 VAL H H 7.805 0.020 1 101 22 11 VAL HA H 5.297 0.020 1 102 22 11 VAL HB H 1.461 0.020 1 103 22 11 VAL HG1 H 0.422 0.020 1 104 22 11 VAL HG2 H -0.260 0.020 1 105 22 11 VAL C C 175.218 0.300 1 106 22 11 VAL CA C 57.885 0.300 1 107 22 11 VAL CB C 35.895 0.300 1 108 22 11 VAL CG1 C 18.515 0.300 2 109 22 11 VAL CG2 C 20.273 0.300 2 110 22 11 VAL N N 112.794 0.300 1 111 23 12 ARG H H 8.430 0.020 1 112 23 12 ARG HA H 4.578 0.020 1 113 23 12 ARG HB2 H 1.638 0.020 2 114 23 12 ARG HB3 H 1.534 0.020 2 115 23 12 ARG HG2 H 1.480 0.020 2 116 23 12 ARG HG3 H 1.480 0.020 2 117 23 12 ARG HD2 H 2.977 0.020 2 118 23 12 ARG HD3 H 2.977 0.020 1 119 23 12 ARG C C 174.128 0.300 1 120 23 12 ARG CA C 54.192 0.300 1 121 23 12 ARG CB C 34.757 0.300 1 122 23 12 ARG CG C 26.618 0.300 1 123 23 12 ARG CD C 43.850 0.300 1 124 23 12 ARG N N 117.854 0.300 1 125 24 13 ARG H H 8.569 0.020 1 126 24 13 ARG HA H 4.619 0.020 1 127 24 13 ARG HB2 H 1.723 0.020 2 128 24 13 ARG HB3 H 1.723 0.020 2 129 24 13 ARG HG2 H 1.517 0.020 2 130 24 13 ARG HG3 H 1.517 0.020 2 131 24 13 ARG HD2 H 3.168 0.020 2 132 24 13 ARG HD3 H 3.168 0.020 2 133 24 13 ARG HE H 7.419 0.020 1 134 24 13 ARG C C 176.265 0.300 1 135 24 13 ARG CA C 57.824 0.300 1 136 24 13 ARG CB C 29.913 0.300 1 137 24 13 ARG CG C 28.214 0.300 1 138 24 13 ARG CD C 43.181 0.300 1 139 24 13 ARG N N 124.928 0.300 1 140 25 14 ALA H H 8.082 0.020 1 141 25 14 ALA HA H 4.379 0.020 1 142 25 14 ALA HB H 1.236 0.020 1 143 25 14 ALA C C 174.173 0.300 1 144 25 14 ALA CA C 51.382 0.300 1 145 25 14 ALA CB C 23.050 0.300 1 146 25 14 ALA N N 127.390 0.300 1 147 26 15 ARG H H 8.133 0.020 1 148 26 15 ARG HA H 4.692 0.020 1 149 26 15 ARG HB2 H 1.800 0.020 2 150 26 15 ARG HB3 H 1.745 0.020 2 151 26 15 ARG HG2 H 1.587 0.020 2 152 26 15 ARG HG3 H 1.587 0.020 2 153 26 15 ARG HD2 H 3.180 0.020 2 154 26 15 ARG HD3 H 3.180 0.020 2 155 26 15 ARG HE H 7.313 0.020 1 156 26 15 ARG C C 177.847 0.300 1 157 26 15 ARG CA C 55.271 0.300 1 158 26 15 ARG CB C 31.215 0.300 1 159 26 15 ARG CG C 26.896 0.300 1 160 26 15 ARG CD C 43.086 0.300 1 161 26 15 ARG N N 116.820 0.300 1 162 27 16 CYS H H 9.709 0.020 1 163 27 16 CYS HA H 5.732 0.020 1 164 27 16 CYS HB2 H 3.014 0.020 2 165 27 16 CYS HB3 H 2.514 0.020 2 166 27 16 CYS C C 175.288 0.300 1 167 27 16 CYS CA C 51.785 0.300 1 168 27 16 CYS CB C 38.246 0.300 1 169 27 16 CYS N N 126.567 0.300 1 170 28 17 TYR H H 8.870 0.020 1 171 28 17 TYR HA H 5.079 0.020 1 172 28 17 TYR HB2 H 3.040 0.020 1 173 28 17 TYR HB3 H 2.699 0.020 1 174 28 17 TYR HD1 H 6.785 0.020 1 175 28 17 TYR HD2 H 6.785 0.020 1 176 28 17 TYR HE1 H 6.318 0.020 1 177 28 17 TYR HE2 H 6.318 0.020 1 178 28 17 TYR CA C 54.951 0.300 1 179 28 17 TYR CB C 39.807 0.300 1 180 28 17 TYR CD2 C 134.091 0.300 3 181 28 17 TYR CE2 C 116.951 0.300 3 182 28 17 TYR N N 120.309 0.300 1 183 29 18 PRO HA H 4.836 0.020 1 184 29 18 PRO HB2 H 2.030 0.020 2 185 29 18 PRO HB3 H 1.936 0.020 2 186 29 18 PRO HG2 H 2.185 0.020 1 187 29 18 PRO HG3 H 1.994 0.020 1 188 29 18 PRO HD2 H 3.862 0.020 2 189 29 18 PRO HD3 H 3.712 0.020 2 190 29 18 PRO CA C 61.773 0.300 1 191 29 18 PRO CB C 31.173 0.300 1 192 29 18 PRO CG C 27.009 0.300 1 193 29 18 PRO CD C 50.108 0.300 1 194 30 19 THR H H 7.978 0.020 1 195 30 19 THR HA H 4.253 0.020 1 196 30 19 THR HB H 4.041 0.020 1 197 30 19 THR HG2 H 0.885 0.020 1 198 30 19 THR C C 173.688 0.300 1 199 30 19 THR CA C 61.324 0.300 1 200 30 19 THR CB C 70.191 0.300 1 201 30 19 THR CG2 C 21.227 0.300 1 202 30 19 THR N N 115.177 0.300 1 203 31 20 SER H H 8.451 0.020 1 204 31 20 SER HA H 4.702 0.020 1 205 31 20 SER HB2 H 4.058 0.020 2 206 31 20 SER HB3 H 3.811 0.020 2 207 31 20 SER C C 175.079 0.300 1 208 31 20 SER CA C 57.057 0.300 1 209 31 20 SER CB C 66.020 0.300 1 210 31 20 SER N N 116.822 0.300 1 211 32 21 ASN H H 8.802 0.020 1 212 32 21 ASN HA H 4.385 0.020 1 213 32 21 ASN HB2 H 2.715 0.020 2 214 32 21 ASN HB3 H 2.715 0.020 2 215 32 21 ASN HD21 H 7.564 0.020 2 216 32 21 ASN HD22 H 6.893 0.020 2 217 32 21 ASN C C 175.705 0.300 1 218 32 21 ASN CA C 55.564 0.300 1 219 32 21 ASN CB C 37.637 0.300 1 220 32 21 ASN N N 118.803 0.300 1 221 32 21 ASN ND2 N 112.721 0.300 1 222 33 22 ALA H H 8.004 0.020 1 223 33 22 ALA HA H 4.262 0.020 1 224 33 22 ALA HB H 1.299 0.020 1 225 33 22 ALA C C 179.229 0.300 1 226 33 22 ALA CA C 53.087 0.300 1 227 33 22 ALA CB C 19.563 0.300 1 228 33 22 ALA N N 118.571 0.300 1 229 34 23 THR H H 7.551 0.020 1 230 34 23 THR HA H 4.581 0.020 1 231 34 23 THR HB H 4.653 0.020 1 232 34 23 THR HG2 H 0.945 0.020 1 233 34 23 THR C C 175.334 0.300 1 234 34 23 THR CA C 60.586 0.300 1 235 34 23 THR CB C 70.195 0.300 1 236 34 23 THR CG2 C 21.698 0.300 1 237 34 23 THR N N 106.312 0.300 1 238 35 24 ASN H H 7.897 0.020 1 239 35 24 ASN HA H 4.528 0.020 1 240 35 24 ASN HB2 H 3.194 0.020 2 241 35 24 ASN HB3 H 2.633 0.020 2 242 35 24 ASN HD21 H 7.285 0.020 2 243 35 24 ASN HD22 H 6.414 0.020 2 244 35 24 ASN C C 174.221 0.300 1 245 35 24 ASN CA C 52.790 0.300 1 246 35 24 ASN CB C 36.768 0.300 1 247 35 24 ASN N N 122.599 0.300 1 248 35 24 ASN ND2 N 106.804 0.300 1 249 36 25 THR H H 7.490 0.020 1 250 36 25 THR HA H 4.979 0.020 1 251 36 25 THR HB H 3.486 0.020 1 252 36 25 THR HG2 H 0.841 0.020 1 253 36 25 THR C C 173.651 0.300 1 254 36 25 THR CA C 59.011 0.300 1 255 36 25 THR CB C 72.745 0.300 1 256 36 25 THR CG2 C 20.913 0.300 1 257 36 25 THR N N 107.151 0.300 1 258 37 26 CYS H H 8.632 0.020 1 259 37 26 CYS HA H 4.095 0.020 1 260 37 26 CYS HB2 H 2.919 0.020 2 261 37 26 CYS HB3 H 2.802 0.020 2 262 37 26 CYS C C 173.688 0.300 1 263 37 26 CYS CA C 55.634 0.300 1 264 37 26 CYS CB C 45.854 0.300 1 265 37 26 CYS N N 118.809 0.300 1 266 38 27 PHE H H 9.018 0.020 1 267 38 27 PHE HA H 4.275 0.020 1 268 38 27 PHE HB2 H 3.301 0.020 2 269 38 27 PHE HB3 H 3.021 0.020 2 270 38 27 PHE HD1 H 6.883 0.020 3 271 38 27 PHE HD2 H 6.883 0.020 3 272 38 27 PHE HE1 H 6.886 0.020 3 273 38 27 PHE HE2 H 6.886 0.020 3 274 38 27 PHE HZ H 7.334 0.020 1 275 38 27 PHE C C 176.261 0.300 1 276 38 27 PHE CA C 59.067 0.300 1 277 38 27 PHE CB C 36.576 0.300 1 278 38 27 PHE CD2 C 132.752 0.300 3 279 38 27 PHE CE2 C 130.730 0.300 3 280 38 27 PHE CZ C 131.440 0.300 1 281 38 27 PHE N N 128.190 0.300 1 282 39 28 GLY H H 8.566 0.020 1 283 39 28 GLY HA2 H 4.239 0.020 2 284 39 28 GLY HA3 H 3.561 0.020 2 285 39 28 GLY C C 174.173 0.300 1 286 39 28 GLY CA C 45.112 0.300 1 287 39 28 GLY N N 104.504 0.300 1 288 40 29 SER H H 7.533 0.020 1 289 40 29 SER HA H 4.529 0.020 1 290 40 29 SER HB2 H 3.730 0.020 2 291 40 29 SER HB3 H 3.730 0.020 2 292 40 29 SER C C 173.873 0.300 1 293 40 29 SER CA C 57.436 0.300 1 294 40 29 SER CB C 63.718 0.300 1 295 40 29 SER N N 116.201 0.300 1 296 41 30 LYS H H 8.768 0.020 1 297 41 30 LYS HA H 4.056 0.020 1 298 41 30 LYS HB2 H 1.538 0.020 2 299 41 30 LYS HB3 H 1.538 0.020 2 300 41 30 LYS HG2 H 1.198 0.020 2 301 41 30 LYS HG3 H 1.198 0.020 2 302 41 30 LYS HD2 H 1.417 0.020 2 303 41 30 LYS HD3 H 1.417 0.020 2 304 41 30 LYS HE2 H 2.785 0.020 2 305 41 30 LYS HE3 H 2.785 0.020 2 306 41 30 LYS C C 176.632 0.300 1 307 41 30 LYS CA C 56.409 0.300 1 308 41 30 LYS CB C 32.169 0.300 1 309 41 30 LYS CG C 24.365 0.300 1 310 41 30 LYS CD C 28.605 0.300 1 311 41 30 LYS CE C 41.628 0.300 1 312 41 30 LYS N N 127.456 0.300 1 313 42 31 LEU H H 8.304 0.020 1 314 42 31 LEU HA H 4.120 0.020 1 315 42 31 LEU HB2 H 1.323 0.020 2 316 42 31 LEU HB3 H 0.205 0.020 2 317 42 31 LEU HG H 1.239 0.020 1 318 42 31 LEU HD1 H 0.630 0.020 2 319 42 31 LEU HD2 H 0.626 0.020 2 320 42 31 LEU CA C 52.010 0.300 1 321 42 31 LEU CB C 40.680 0.300 1 322 42 31 LEU CG C 26.621 0.300 1 323 42 31 LEU CD1 C 25.453 0.300 2 324 42 31 LEU CD2 C 22.219 0.300 2 325 42 31 LEU N N 128.016 0.300 1 326 43 32 PRO HA H 4.453 0.020 1 327 43 32 PRO HB2 H 2.145 0.020 2 328 43 32 PRO HB3 H 1.926 0.020 2 329 43 32 PRO HG2 H 1.950 0.020 2 330 43 32 PRO HG3 H 1.776 0.020 2 331 43 32 PRO HD2 H 3.530 0.020 2 332 43 32 PRO HD3 H 3.027 0.020 2 333 43 32 PRO CA C 62.807 0.300 1 334 43 32 PRO CB C 29.625 0.300 1 335 43 32 PRO CG C 26.537 0.300 1 336 43 32 PRO CD C 49.961 0.300 1 337 44 33 TYR H H 6.311 0.020 1 338 44 33 TYR HA H 4.689 0.020 1 339 44 33 TYR HB2 H 3.173 0.020 2 340 44 33 TYR HB3 H 3.026 0.020 2 341 44 33 TYR HD1 H 6.836 0.020 3 342 44 33 TYR HD2 H 6.836 0.020 3 343 44 33 TYR HE1 H 6.525 0.020 3 344 44 33 TYR HE2 H 6.525 0.020 3 345 44 33 TYR C C 175.239 0.300 1 346 44 33 TYR CA C 53.718 0.300 1 347 44 33 TYR CB C 38.637 0.300 1 348 44 33 TYR CD1 C 134.566 0.300 3 349 44 33 TYR CE1 C 117.894 0.300 3 350 44 33 TYR N N 116.871 0.300 1 351 45 34 GLU H H 8.591 0.020 1 352 45 34 GLU HA H 4.138 0.020 1 353 45 34 GLU HB2 H 1.864 0.020 2 354 45 34 GLU HB3 H 1.864 0.020 2 355 45 34 GLU HG2 H 2.135 0.020 2 356 45 34 GLU HG3 H 2.135 0.020 2 357 45 34 GLU C C 176.282 0.300 1 358 45 34 GLU CA C 57.502 0.300 1 359 45 34 GLU CB C 31.105 0.300 1 360 45 34 GLU CG C 36.100 0.300 1 361 45 34 GLU N N 118.221 0.300 1 362 46 35 LEU H H 8.176 0.020 1 363 46 35 LEU HA H 4.974 0.020 1 364 46 35 LEU HB2 H 2.217 0.020 2 365 46 35 LEU HB3 H 0.963 0.020 2 366 46 35 LEU HG H 1.507 0.020 1 367 46 35 LEU HD1 H 0.713 0.020 2 368 46 35 LEU HD2 H 0.588 0.020 2 369 46 35 LEU C C 175.420 0.300 1 370 46 35 LEU CA C 53.202 0.300 1 371 46 35 LEU CB C 43.587 0.300 1 372 46 35 LEU CG C 27.153 0.300 1 373 46 35 LEU CD1 C 25.498 0.300 2 374 46 35 LEU CD2 C 23.139 0.300 2 375 46 35 LEU N N 119.826 0.300 1 376 47 36 SER H H 7.924 0.020 1 377 47 36 SER HA H 5.020 0.020 1 378 47 36 SER HB2 H 3.208 0.020 2 379 47 36 SER HB3 H 2.838 0.020 2 380 47 36 SER C C 173.833 0.300 1 381 47 36 SER CA C 53.006 0.300 1 382 47 36 SER CB C 64.691 0.300 1 383 47 36 SER N N 111.561 0.300 1 384 48 37 SER H H 8.628 0.020 1 385 48 37 SER HA H 4.841 0.020 1 386 48 37 SER HB2 H 3.016 0.020 2 387 48 37 SER HB3 H 3.016 0.020 2 388 48 37 SER C C 175.602 0.300 1 389 48 37 SER CA C 57.388 0.300 1 390 48 37 SER CB C 66.333 0.300 1 391 48 37 SER N N 111.459 0.300 1 392 49 38 LEU H H 9.519 0.020 1 393 49 38 LEU HA H 4.383 0.020 1 394 49 38 LEU HB2 H 1.551 0.020 2 395 49 38 LEU HB3 H 1.551 0.020 2 396 49 38 LEU HG H 1.294 0.020 1 397 49 38 LEU HD1 H 0.413 0.020 2 398 49 38 LEU HD2 H 0.552 0.020 2 399 49 38 LEU C C 179.571 0.300 1 400 49 38 LEU CA C 56.032 0.300 1 401 49 38 LEU CB C 41.904 0.300 1 402 49 38 LEU CG C 26.938 0.300 1 403 49 38 LEU CD1 C 25.003 0.300 2 404 49 38 LEU CD2 C 24.013 0.300 2 405 49 38 LEU N N 128.995 0.300 1 406 50 39 ASP H H 8.191 0.020 1 407 50 39 ASP HA H 4.168 0.020 1 408 50 39 ASP HB2 H 2.754 0.020 2 409 50 39 ASP HB3 H 2.418 0.020 2 410 50 39 ASP C C 176.486 0.300 1 411 50 39 ASP CA C 58.352 0.300 1 412 50 39 ASP CB C 41.259 0.300 1 413 50 39 ASP N N 115.013 0.300 1 414 51 40 LEU H H 8.732 0.020 1 415 51 40 LEU HA H 4.329 0.020 1 416 51 40 LEU HB2 H 2.141 0.020 2 417 51 40 LEU HB3 H 1.470 0.020 2 418 51 40 LEU HG H 1.056 0.020 1 419 51 40 LEU HD1 H 0.645 0.020 2 420 51 40 LEU HD2 H 0.645 0.020 2 421 51 40 LEU C C 175.556 0.300 1 422 51 40 LEU CA C 54.483 0.300 1 423 51 40 LEU CB C 39.219 0.300 1 424 51 40 LEU CG C 26.318 0.300 1 425 51 40 LEU CD1 C 21.976 0.300 2 426 51 40 LEU N N 118.298 0.300 1 427 52 41 THR H H 7.574 0.020 1 428 52 41 THR HA H 2.784 0.020 1 429 52 41 THR HB H 2.647 0.020 1 430 52 41 THR HG2 H 0.328 0.020 1 431 52 41 THR C C 172.812 0.300 1 432 52 41 THR CA C 58.759 0.300 1 433 52 41 THR CB C 71.985 0.300 1 434 52 41 THR CG2 C 20.435 0.300 1 435 52 41 THR N N 106.427 0.300 1 436 53 42 ASP HA H 4.398 0.020 1 437 53 42 ASP HB2 H 2.459 0.020 1 438 53 42 ASP HB3 H 2.076 0.020 1 439 53 42 ASP CA C 52.757 0.300 1 440 53 42 ASP CB C 40.737 0.300 1 441 54 43 PHE H H 7.575 0.020 1 442 54 43 PHE HA H 4.498 0.020 1 443 54 43 PHE HB2 H 3.109 0.020 2 444 54 43 PHE HB3 H 2.648 0.020 2 445 54 43 PHE HD1 H 7.151 0.020 3 446 54 43 PHE HD2 H 7.151 0.020 3 447 54 43 PHE HE1 H 7.407 0.020 3 448 54 43 PHE HE2 H 7.407 0.020 3 449 54 43 PHE HZ H 6.935 0.020 1 450 54 43 PHE C C 176.169 0.300 1 451 54 43 PHE CA C 57.477 0.300 1 452 54 43 PHE CB C 39.270 0.300 1 453 54 43 PHE CD1 C 131.518 0.300 3 454 54 43 PHE CE1 C 132.594 0.300 3 455 54 43 PHE CZ C 131.862 0.300 1 456 54 43 PHE N N 117.929 0.300 1 457 55 44 HIS H H 9.230 0.020 1 458 55 44 HIS HA H 4.585 0.020 1 459 55 44 HIS HB2 H 3.258 0.020 2 460 55 44 HIS HB3 H 3.071 0.020 2 461 55 44 HIS HD2 H 7.098 0.020 1 462 55 44 HIS HE1 H 8.077 0.020 1 463 55 44 HIS C C 175.080 0.300 1 464 55 44 HIS CA C 56.439 0.300 1 465 55 44 HIS CB C 31.104 0.300 1 466 55 44 HIS CD2 C 119.685 0.300 1 467 55 44 HIS CE1 C 137.643 0.300 1 468 55 44 HIS N N 115.333 0.300 1 469 56 45 THR H H 7.343 0.020 1 470 56 45 THR HA H 4.528 0.020 1 471 56 45 THR HB H 4.387 0.020 1 472 56 45 THR HG2 H 1.096 0.020 1 473 56 45 THR C C 173.696 0.300 1 474 56 45 THR CA C 58.725 0.300 1 475 56 45 THR CB C 72.851 0.300 1 476 56 45 THR CG2 C 21.622 0.300 1 477 56 45 THR N N 106.891 0.300 1 478 57 46 GLU H H 8.841 0.020 1 479 57 46 GLU HA H 3.611 0.020 1 480 57 46 GLU HB2 H 1.797 0.020 2 481 57 46 GLU HB3 H 1.528 0.020 2 482 57 46 GLU HG2 H 1.890 0.020 2 483 57 46 GLU HG3 H 1.617 0.020 2 484 57 46 GLU C C 178.417 0.300 1 485 57 46 GLU CA C 59.380 0.300 1 486 57 46 GLU CB C 29.873 0.300 1 487 57 46 GLU CG C 36.482 0.300 1 488 57 46 GLU N N 121.798 0.300 1 489 58 47 LYS H H 8.307 0.020 1 490 58 47 LYS HA H 3.903 0.020 1 491 58 47 LYS HB2 H 1.751 0.020 2 492 58 47 LYS HB3 H 1.751 0.020 2 493 58 47 LYS HG2 H 1.288 0.020 2 494 58 47 LYS HG3 H 1.214 0.020 2 495 58 47 LYS HD2 H 1.599 0.020 2 496 58 47 LYS HD3 H 1.599 0.020 2 497 58 47 LYS HE2 H 2.897 0.020 2 498 58 47 LYS HE3 H 2.897 0.020 2 499 58 47 LYS C C 177.745 0.300 1 500 58 47 LYS CA C 59.470 0.300 1 501 58 47 LYS CB C 32.130 0.300 1 502 58 47 LYS CG C 24.437 0.300 1 503 58 47 LYS CD C 28.386 0.300 1 504 58 47 LYS CE C 42.016 0.300 1 505 58 47 LYS N N 121.091 0.300 1 506 59 48 GLU H H 7.537 0.020 1 507 59 48 GLU HA H 3.852 0.020 1 508 59 48 GLU HB2 H 1.948 0.020 2 509 59 48 GLU HB3 H 1.948 0.020 2 510 59 48 GLU HG2 H 2.143 0.020 2 511 59 48 GLU HG3 H 2.039 0.020 2 512 59 48 GLU C C 178.051 0.300 1 513 59 48 GLU CA C 59.094 0.300 1 514 59 48 GLU CB C 30.468 0.300 1 515 59 48 GLU CG C 36.919 0.300 1 516 59 48 GLU N N 117.790 0.300 1 517 60 49 LEU H H 7.321 0.020 1 518 60 49 LEU HA H 3.211 0.020 1 519 60 49 LEU HB2 H 1.810 0.020 2 520 60 49 LEU HB3 H 1.569 0.020 2 521 60 49 LEU HG H 1.295 0.020 1 522 60 49 LEU HD1 H 1.021 0.020 2 523 60 49 LEU HD2 H 1.021 0.020 2 524 60 49 LEU C C 178.070 0.300 1 525 60 49 LEU CA C 59.007 0.300 1 526 60 49 LEU CB C 42.750 0.300 1 527 60 49 LEU CG C 27.001 0.300 1 528 60 49 LEU CD1 C 24.927 0.300 2 529 60 49 LEU N N 118.763 0.300 1 530 61 50 ASN H H 8.335 0.020 1 531 61 50 ASN HA H 4.127 0.020 1 532 61 50 ASN HB2 H 2.714 0.020 2 533 61 50 ASN HB3 H 2.529 0.020 2 534 61 50 ASN HD21 H 7.498 0.020 2 535 61 50 ASN HD22 H 6.842 0.020 2 536 61 50 ASN C C 177.689 0.300 1 537 61 50 ASN CA C 57.310 0.300 1 538 61 50 ASN CB C 39.288 0.300 1 539 61 50 ASN N N 116.987 0.300 1 540 61 50 ASN ND2 N 112.590 0.300 1 541 62 51 ASP H H 8.376 0.020 1 542 62 51 ASP HA H 4.306 0.020 1 543 62 51 ASP HB2 H 2.629 0.020 2 544 62 51 ASP HB3 H 2.510 0.020 2 545 62 51 ASP C C 178.868 0.300 1 546 62 51 ASP CA C 57.510 0.300 1 547 62 51 ASP CB C 39.596 0.300 1 548 62 51 ASP N N 120.935 0.300 1 549 63 52 LYS H H 7.748 0.020 1 550 63 52 LYS HA H 4.168 0.020 1 551 63 52 LYS HB2 H 1.780 0.020 2 552 63 52 LYS HB3 H 1.780 0.020 2 553 63 52 LYS HG2 H 1.171 0.020 2 554 63 52 LYS HG3 H 1.171 0.020 2 555 63 52 LYS HD2 H 1.726 0.020 2 556 63 52 LYS HD3 H 1.726 0.020 2 557 63 52 LYS HE2 H 2.938 0.020 2 558 63 52 LYS HE3 H 2.938 0.020 2 559 63 52 LYS C C 179.458 0.300 1 560 63 52 LYS CA C 55.698 0.300 1 561 63 52 LYS CB C 31.082 0.300 1 562 63 52 LYS CG C 24.521 0.300 1 563 63 52 LYS CD C 28.082 0.300 1 564 63 52 LYS CE C 41.937 0.300 1 565 63 52 LYS N N 119.626 0.300 1 566 64 53 LEU H H 8.221 0.020 1 567 64 53 LEU HA H 3.688 0.020 1 568 64 53 LEU HB2 H 1.661 0.020 2 569 64 53 LEU HB3 H 1.339 0.020 2 570 64 53 LEU HG H 1.130 0.020 1 571 64 53 LEU HD1 H 0.392 0.020 2 572 64 53 LEU HD2 H 0.046 0.020 2 573 64 53 LEU C C 178.732 0.300 1 574 64 53 LEU CA C 57.722 0.300 1 575 64 53 LEU CB C 41.236 0.300 1 576 64 53 LEU CG C 25.852 0.300 1 577 64 53 LEU CD1 C 25.602 0.300 2 578 64 53 LEU CD2 C 22.655 0.300 2 579 64 53 LEU N N 120.255 0.300 1 580 65 54 ASN H H 7.482 0.020 1 581 65 54 ASN HA H 4.580 0.020 1 582 65 54 ASN HB2 H 2.914 0.020 2 583 65 54 ASN HB3 H 2.864 0.020 2 584 65 54 ASN HD21 H 7.775 0.020 2 585 65 54 ASN HD22 H 6.846 0.020 2 586 65 54 ASN C C 178.394 0.300 1 587 65 54 ASN CA C 55.628 0.300 1 588 65 54 ASN CB C 38.269 0.300 1 589 65 54 ASN N N 113.630 0.300 1 590 65 54 ASN ND2 N 113.685 0.300 1 591 66 55 ASP H H 7.834 0.020 1 592 66 55 ASP HA H 4.482 0.020 1 593 66 55 ASP HB2 H 2.866 0.020 2 594 66 55 ASP HB3 H 2.455 0.020 2 595 66 55 ASP C C 179.095 0.300 1 596 66 55 ASP CA C 56.623 0.300 1 597 66 55 ASP CB C 39.883 0.300 1 598 66 55 ASP N N 120.683 0.300 1 599 67 56 TYR H H 8.132 0.020 1 600 67 56 TYR HA H 3.984 0.020 1 601 67 56 TYR HB2 H 3.380 0.020 2 602 67 56 TYR HB3 H 3.100 0.020 2 603 67 56 TYR HD1 H 7.330 0.020 3 604 67 56 TYR HD2 H 7.330 0.020 3 605 67 56 TYR HE1 H 6.750 0.020 3 606 67 56 TYR HE2 H 6.750 0.020 3 607 67 56 TYR C C 176.554 0.300 1 608 67 56 TYR CA C 62.142 0.300 1 609 67 56 TYR CB C 37.436 0.300 1 610 67 56 TYR CD2 C 133.432 0.300 3 611 67 56 TYR CE2 C 118.373 0.300 3 612 67 56 TYR N N 116.512 0.300 1 613 68 57 TYR H H 7.558 0.020 1 614 68 57 TYR HA H 3.632 0.020 1 615 68 57 TYR HB2 H 2.851 0.020 2 616 68 57 TYR HB3 H 2.851 0.020 2 617 68 57 TYR HD1 H 7.174 0.020 3 618 68 57 TYR HD2 H 7.174 0.020 3 619 68 57 TYR HE1 H 6.895 0.020 3 620 68 57 TYR HE2 H 6.895 0.020 3 621 68 57 TYR C C 177.915 0.300 1 622 68 57 TYR CA C 61.395 0.300 1 623 68 57 TYR CB C 37.345 0.300 1 624 68 57 TYR CD1 C 133.470 0.300 3 625 68 57 TYR CE1 C 118.363 0.300 3 626 68 57 TYR N N 118.786 0.300 1 627 69 58 ALA H H 7.453 0.020 1 628 69 58 ALA HA H 3.935 0.020 1 629 69 58 ALA HB H 1.354 0.020 1 630 69 58 ALA C C 179.390 0.300 1 631 69 58 ALA CA C 54.015 0.300 1 632 69 58 ALA CB C 18.529 0.300 1 633 69 58 ALA N N 120.715 0.300 1 634 70 59 LEU H H 7.764 0.020 1 635 70 59 LEU HA H 3.765 0.020 1 636 70 59 LEU HB2 H 2.069 0.020 2 637 70 59 LEU HB3 H 1.570 0.020 2 638 70 59 LEU HG H 1.641 0.020 1 639 70 59 LEU HD1 H 0.868 0.020 2 640 70 59 LEU HD2 H 0.670 0.020 2 641 70 59 LEU C C 177.280 0.300 1 642 70 59 LEU CA C 56.634 0.300 1 643 70 59 LEU CB C 41.045 0.300 1 644 70 59 LEU CG C 28.196 0.300 1 645 70 59 LEU CD1 C 26.081 0.300 2 646 70 59 LEU CD2 C 23.773 0.300 2 647 70 59 LEU N N 117.212 0.300 1 648 71 60 LYS H H 7.001 0.020 1 649 71 60 LYS HA H 3.039 0.020 1 650 71 60 LYS HB2 H 0.896 0.020 2 651 71 60 LYS HB3 H 0.818 0.020 2 652 71 60 LYS HG2 H 0.127 0.020 2 653 71 60 LYS HG3 H 0.047 0.020 2 654 71 60 LYS HD2 H 1.077 0.020 2 655 71 60 LYS HD3 H 1.077 0.020 2 656 71 60 LYS HE2 H 2.529 0.020 2 657 71 60 LYS HE3 H 2.460 0.020 2 658 71 60 LYS C C 177.121 0.300 1 659 71 60 LYS CA C 58.865 0.300 1 660 71 60 LYS CB C 31.247 0.300 1 661 71 60 LYS CG C 23.834 0.300 1 662 71 60 LYS CD C 28.957 0.300 1 663 71 60 LYS CE C 41.183 0.300 1 664 71 60 LYS N N 118.756 0.300 1 665 72 61 HIS H H 6.973 0.020 1 666 72 61 HIS HA H 4.304 0.020 1 667 72 61 HIS HB2 H 3.129 0.020 2 668 72 61 HIS HB3 H 2.868 0.020 2 669 72 61 HIS HD2 H 7.035 0.020 1 670 72 61 HIS HE1 H 7.623 0.020 1 671 72 61 HIS C C 174.232 0.300 1 672 72 61 HIS CA C 57.245 0.300 1 673 72 61 HIS CB C 30.221 0.300 1 674 72 61 HIS CD2 C 120.468 0.300 1 675 72 61 HIS CE1 C 138.791 0.300 1 676 72 61 HIS N N 113.331 0.300 1 677 73 62 VAL H H 7.821 0.020 1 678 73 62 VAL HA H 4.531 0.020 1 679 73 62 VAL HB H 2.150 0.020 1 680 73 62 VAL HG1 H 0.935 0.020 2 681 73 62 VAL HG2 H 0.770 0.020 2 682 73 62 VAL CA C 59.159 0.300 1 683 73 62 VAL CB C 30.604 0.300 1 684 73 62 VAL CG1 C 22.649 0.300 2 685 73 62 VAL CG2 C 20.108 0.300 2 686 73 62 VAL N N 121.486 0.300 1 687 74 63 PRO HA H 4.070 0.020 1 688 74 63 PRO HB2 H 2.405 0.020 2 689 74 63 PRO HB3 H 1.977 0.020 2 690 74 63 PRO HG2 H 1.998 0.020 2 691 74 63 PRO HG3 H 1.998 0.020 2 692 74 63 PRO HD2 H 3.750 0.020 2 693 74 63 PRO HD3 H 3.568 0.020 2 694 74 63 PRO CA C 66.637 0.300 1 695 74 63 PRO CB C 32.212 0.300 1 696 74 63 PRO CG C 27.321 0.300 1 697 74 63 PRO CD C 51.022 0.300 1 698 75 64 LYS H H 9.234 0.020 1 699 75 64 LYS HA H 4.099 0.020 1 700 75 64 LYS HB2 H 1.877 0.020 2 701 75 64 LYS HB3 H 1.877 0.020 2 702 75 64 LYS HG2 H 1.597 0.020 2 703 75 64 LYS HG3 H 1.597 0.020 2 704 75 64 LYS HD2 H 1.718 0.020 2 705 75 64 LYS HD3 H 1.718 0.020 2 706 75 64 LYS HE2 H 2.931 0.020 2 707 75 64 LYS HE3 H 2.931 0.020 2 708 75 64 LYS C C 180.048 0.300 1 709 75 64 LYS CA C 59.398 0.300 1 710 75 64 LYS CB C 31.296 0.300 1 711 75 64 LYS CG C 24.657 0.300 1 712 75 64 LYS CD C 27.876 0.300 1 713 75 64 LYS CE C 41.760 0.300 1 714 75 64 LYS N N 116.832 0.300 1 715 76 65 CYS H H 7.496 0.020 1 716 76 65 CYS HA H 4.320 0.020 1 717 76 65 CYS HB2 H 3.230 0.020 2 718 76 65 CYS HB3 H 3.031 0.020 2 719 76 65 CYS C C 175.012 0.300 1 720 76 65 CYS CA C 58.297 0.300 1 721 76 65 CYS CB C 38.803 0.300 1 722 76 65 CYS N N 116.333 0.300 1 723 77 66 TRP H H 8.254 0.020 1 724 77 66 TRP HA H 4.452 0.020 1 725 77 66 TRP HB2 H 3.234 0.020 2 726 77 66 TRP HB3 H 2.964 0.020 2 727 77 66 TRP HD1 H 7.061 0.020 1 728 77 66 TRP HE1 H 9.844 0.020 1 729 77 66 TRP HE3 H 6.825 0.020 1 730 77 66 TRP HZ2 H 6.824 0.020 1 731 77 66 TRP HZ3 H 6.175 0.020 1 732 77 66 TRP HH2 H 5.215 0.020 1 733 77 66 TRP C C 177.462 0.300 1 734 77 66 TRP CA C 58.821 0.300 1 735 77 66 TRP CB C 30.425 0.300 1 736 77 66 TRP CD1 C 126.832 0.300 1 737 77 66 TRP CE3 C 119.770 0.300 1 738 77 66 TRP CZ2 C 113.921 0.300 1 739 77 66 TRP CZ3 C 122.123 0.300 1 740 77 66 TRP CH2 C 124.328 0.300 1 741 77 66 TRP N N 119.987 0.300 1 742 77 66 TRP NE1 N 128.198 0.300 1 743 78 67 ALA H H 7.968 0.020 1 744 78 67 ALA HA H 3.736 0.020 1 745 78 67 ALA HB H 1.324 0.020 1 746 78 67 ALA C C 178.845 0.300 1 747 78 67 ALA CA C 54.188 0.300 1 748 78 67 ALA CB C 18.323 0.300 1 749 78 67 ALA N N 116.093 0.300 1 750 79 68 ALA H H 6.929 0.020 1 751 79 68 ALA HA H 4.147 0.020 1 752 79 68 ALA HB H 1.321 0.020 1 753 79 68 ALA C C 178.414 0.300 1 754 79 68 ALA CA C 53.243 0.300 1 755 79 68 ALA CB C 19.832 0.300 1 756 79 68 ALA N N 116.351 0.300 1 757 80 69 ILE H H 8.695 0.020 1 758 80 69 ILE HA H 4.218 0.020 1 759 80 69 ILE HB H 2.045 0.020 1 760 80 69 ILE HG12 H 1.697 0.020 2 761 80 69 ILE HG2 H 0.958 0.020 1 762 80 69 ILE HD1 H 1.128 0.020 1 763 80 69 ILE C C 176.350 0.300 1 764 80 69 ILE CA C 62.069 0.300 1 765 80 69 ILE CB C 39.375 0.300 1 766 80 69 ILE CG1 C 31.092 0.300 1 767 80 69 ILE CG2 C 17.874 0.300 1 768 80 69 ILE CD1 C 14.590 0.300 1 769 80 69 ILE N N 115.150 0.300 1 770 81 70 GLN H H 7.315 0.020 1 771 81 70 GLN HA H 3.332 0.020 1 772 81 70 GLN HB2 H 1.555 0.020 2 773 81 70 GLN HB3 H 1.555 0.020 2 774 81 70 GLN HG2 H 1.265 0.020 2 775 81 70 GLN HG3 H 1.028 0.020 2 776 81 70 GLN HE21 H 6.316 0.020 2 777 81 70 GLN HE22 H 5.640 0.020 2 778 81 70 GLN C C 173.470 0.300 1 779 81 70 GLN CA C 61.829 0.300 1 780 81 70 GLN CB C 25.973 0.300 1 781 81 70 GLN CG C 33.328 0.300 1 782 81 70 GLN N N 122.564 0.300 1 783 81 70 GLN NE2 N 109.407 0.300 1 784 82 71 PRO HA H 4.076 0.020 1 785 82 71 PRO HB2 H 2.131 0.020 2 786 82 71 PRO HB3 H 2.131 0.020 2 787 82 71 PRO HG2 H 1.913 0.020 2 788 82 71 PRO HD2 H 3.375 0.020 2 789 82 71 PRO HD3 H 3.268 0.020 2 790 82 71 PRO CA C 65.894 0.300 1 791 82 71 PRO CB C 30.481 0.300 1 792 82 71 PRO CG C 27.833 0.300 1 793 82 71 PRO CD C 49.756 0.300 1 794 83 72 PHE H H 6.892 0.020 1 795 83 72 PHE HA H 4.289 0.020 1 796 83 72 PHE HB2 H 3.230 0.020 2 797 83 72 PHE HB3 H 2.868 0.020 2 798 83 72 PHE HD1 H 6.865 0.020 3 799 83 72 PHE HD2 H 6.865 0.020 3 800 83 72 PHE HE1 H 7.009 0.020 3 801 83 72 PHE HE2 H 7.009 0.020 3 802 83 72 PHE HZ H 7.309 0.020 1 803 83 72 PHE C C 175.919 0.300 1 804 83 72 PHE CA C 59.712 0.300 1 805 83 72 PHE CB C 39.329 0.300 1 806 83 72 PHE CD2 C 132.442 0.300 3 807 83 72 PHE CE2 C 130.945 0.300 3 808 83 72 PHE CZ C 132.380 0.300 1 809 83 72 PHE N N 119.137 0.300 1 810 84 73 LEU H H 8.589 0.020 1 811 84 73 LEU HA H 3.611 0.020 1 812 84 73 LEU HB2 H 1.918 0.020 2 813 84 73 LEU HB3 H 1.004 0.020 2 814 84 73 LEU HG H 1.643 0.020 1 815 84 73 LEU HD1 H 0.565 0.020 2 816 84 73 LEU HD2 H 0.323 0.020 2 817 84 73 LEU C C 180.297 0.300 1 818 84 73 LEU CA C 57.952 0.300 1 819 84 73 LEU CB C 41.645 0.300 1 820 84 73 LEU CG C 26.484 0.300 1 821 84 73 LEU CD1 C 27.209 0.300 2 822 84 73 LEU CD2 C 22.994 0.300 2 823 84 73 LEU N N 116.693 0.300 1 824 85 74 CYS H H 8.001 0.020 1 825 85 74 CYS HA H 4.127 0.020 1 826 85 74 CYS HB2 H 2.898 0.020 2 827 85 74 CYS HB3 H 2.706 0.020 2 828 85 74 CYS C C 175.556 0.300 1 829 85 74 CYS CA C 57.678 0.300 1 830 85 74 CYS CB C 39.396 0.300 1 831 85 74 CYS N N 115.085 0.300 1 832 86 75 ALA H H 7.671 0.020 1 833 86 75 ALA HA H 3.922 0.020 1 834 86 75 ALA HB H 1.380 0.020 1 835 86 75 ALA C C 177.745 0.300 1 836 86 75 ALA CA C 54.306 0.300 1 837 86 75 ALA CB C 18.778 0.300 1 838 86 75 ALA N N 121.743 0.300 1 839 87 76 VAL H H 7.460 0.020 1 840 87 76 VAL HA H 3.735 0.020 1 841 87 76 VAL HB H 1.511 0.020 1 842 87 76 VAL HG1 H 0.609 0.020 2 843 87 76 VAL HG2 H 0.296 0.020 2 844 87 76 VAL C C 175.806 0.300 1 845 87 76 VAL CA C 64.622 0.300 1 846 87 76 VAL CB C 32.936 0.300 1 847 87 76 VAL CG1 C 21.660 0.300 2 848 87 76 VAL CG2 C 23.716 0.300 2 849 87 76 VAL N N 115.667 0.300 1 850 88 77 PHE H H 8.930 0.020 1 851 88 77 PHE HA H 4.048 0.020 1 852 88 77 PHE HB2 H 3.143 0.020 2 853 88 77 PHE HB3 H 2.704 0.020 2 854 88 77 PHE HD1 H 7.374 0.020 3 855 88 77 PHE HD2 H 7.374 0.020 3 856 88 77 PHE HE1 H 7.148 0.020 3 857 88 77 PHE HE2 H 7.148 0.020 3 858 88 77 PHE HZ H 6.935 0.020 1 859 88 77 PHE C C 176.192 0.300 1 860 88 77 PHE CA C 60.420 0.300 1 861 88 77 PHE CB C 40.182 0.300 1 862 88 77 PHE CD1 C 132.710 0.300 3 863 88 77 PHE CE1 C 129.398 0.300 3 864 88 77 PHE CZ C 130.249 0.300 1 865 88 77 PHE N N 115.306 0.300 1 866 89 78 LYS H H 7.802 0.020 1 867 89 78 LYS HA H 4.816 0.020 1 868 89 78 LYS HB2 H 1.785 0.020 2 869 89 78 LYS HB3 H 1.785 0.020 2 870 89 78 LYS HG2 H 1.226 0.020 2 871 89 78 LYS HG3 H 1.226 0.020 2 872 89 78 LYS HD2 H 1.675 0.020 2 873 89 78 LYS HD3 H 1.379 0.020 2 874 89 78 LYS HE2 H 2.815 0.020 2 875 89 78 LYS HE3 H 2.708 0.020 2 876 89 78 LYS C C 184.176 0.300 1 877 89 78 LYS CA C 53.428 0.300 1 878 89 78 LYS CB C 33.274 0.300 1 879 89 78 LYS CG C 25.540 0.300 1 880 89 78 LYS CD C 29.658 0.300 1 881 89 78 LYS CE C 42.810 0.300 1 882 89 78 LYS N N 115.470 0.300 1 883 90 79 PRO HA H 4.250 0.020 1 884 90 79 PRO HB2 H 2.543 0.020 2 885 90 79 PRO HB3 H 2.543 0.020 2 886 90 79 PRO HG2 H 1.902 0.020 2 887 90 79 PRO HG3 H 1.902 0.020 2 888 90 79 PRO HD2 H 3.449 0.020 2 889 90 79 PRO HD3 H 3.158 0.020 2 890 90 79 PRO CA C 62.682 0.300 1 891 90 79 PRO CB C 32.358 0.300 1 892 90 79 PRO CG C 27.595 0.300 1 893 90 79 PRO CD C 50.340 0.300 1 894 91 80 LYS H H 8.537 0.020 1 895 91 80 LYS HA H 3.039 0.020 1 896 91 80 LYS HB2 H 0.687 0.020 2 897 91 80 LYS HB3 H -0.075 0.020 2 898 91 80 LYS HG2 H 0.411 0.020 2 899 91 80 LYS HG3 H 0.411 0.020 2 900 91 80 LYS HD2 H 0.749 0.020 2 901 91 80 LYS HD3 H 0.354 0.020 2 902 91 80 LYS HE2 H 2.183 0.020 2 903 91 80 LYS HE3 H 2.081 0.020 2 904 91 80 LYS C C 173.356 0.300 1 905 91 80 LYS CA C 58.027 0.300 1 906 91 80 LYS CB C 31.285 0.300 1 907 91 80 LYS CG C 25.275 0.300 1 908 91 80 LYS CD C 28.730 0.300 1 909 91 80 LYS CE C 40.857 0.300 1 910 91 80 LYS N N 122.391 0.300 1 911 92 81 CYS H H 7.037 0.020 1 912 92 81 CYS HA H 5.391 0.020 1 913 92 81 CYS HB2 H 2.309 0.020 2 914 92 81 CYS HB3 H 1.792 0.020 2 915 92 81 CYS C C 171.655 0.300 1 916 92 81 CYS CA C 53.804 0.300 1 917 92 81 CYS CB C 41.219 0.300 1 918 92 81 CYS N N 127.562 0.300 1 919 93 82 GLU H H 9.401 0.020 1 920 93 82 GLU HA H 4.492 0.020 1 921 93 82 GLU HB2 H 1.894 0.020 2 922 93 82 GLU HB3 H 1.839 0.020 2 923 93 82 GLU HG2 H 2.070 0.020 2 924 93 82 GLU HG3 H 2.026 0.020 2 925 93 82 GLU C C 173.371 0.300 1 926 93 82 GLU CA C 54.874 0.300 1 927 93 82 GLU CB C 34.630 0.300 1 928 93 82 GLU CG C 35.918 0.300 1 929 93 82 GLU N N 124.483 0.300 1 930 94 83 LYS H H 8.526 0.020 1 931 94 83 LYS HA H 4.581 0.020 1 932 94 83 LYS HB2 H 1.531 0.020 2 933 94 83 LYS HB3 H 1.391 0.020 2 934 94 83 LYS HG2 H 1.135 0.020 2 935 94 83 LYS HG3 H 1.042 0.020 2 936 94 83 LYS HD2 H 1.433 0.020 2 937 94 83 LYS HD3 H 1.433 0.020 2 938 94 83 LYS HE2 H 2.822 0.020 2 939 94 83 LYS HE3 H 2.767 0.020 2 940 94 83 LYS C C 176.509 0.300 1 941 94 83 LYS CA C 55.856 0.300 1 942 94 83 LYS CB C 31.809 0.300 1 943 94 83 LYS CG C 24.612 0.300 1 944 94 83 LYS CD C 28.476 0.300 1 945 94 83 LYS CE C 41.177 0.300 1 946 94 83 LYS N N 122.694 0.300 1 947 95 84 ILE H H 9.001 0.020 1 948 95 84 ILE HA H 4.049 0.020 1 949 95 84 ILE HB H 1.556 0.020 1 950 95 84 ILE HG12 H 1.365 0.020 2 951 95 84 ILE HG13 H 1.294 0.020 2 952 95 84 ILE HG2 H 0.666 0.020 1 953 95 84 ILE HD1 H 0.580 0.020 1 954 95 84 ILE C C 176.337 0.300 1 955 95 84 ILE CA C 60.847 0.300 1 956 95 84 ILE CB C 39.625 0.300 1 957 95 84 ILE CG1 C 27.170 0.300 1 958 95 84 ILE CG2 C 16.511 0.300 1 959 95 84 ILE CD1 C 12.600 0.300 1 960 95 84 ILE N N 128.382 0.300 1 961 96 85 ASN H H 9.474 0.020 1 962 96 85 ASN HA H 4.212 0.020 1 963 96 85 ASN HB2 H 2.949 0.020 2 964 96 85 ASN HB3 H 2.666 0.020 2 965 96 85 ASN HD21 H 7.578 0.020 2 966 96 85 ASN HD22 H 6.795 0.020 2 967 96 85 ASN C C 175.496 0.300 1 968 96 85 ASN CA C 53.970 0.300 1 969 96 85 ASN CB C 37.238 0.300 1 970 96 85 ASN N N 127.596 0.300 1 971 96 85 ASN ND2 N 112.813 0.300 1 972 97 86 GLY H H 8.476 0.020 1 973 97 86 GLY HA2 H 4.094 0.020 2 974 97 86 GLY HA3 H 3.373 0.020 2 975 97 86 GLY C C 173.651 0.300 1 976 97 86 GLY CA C 45.167 0.300 1 977 97 86 GLY N N 101.656 0.300 1 978 98 87 GLU H H 7.591 0.020 1 979 98 87 GLU HA H 4.587 0.020 1 980 98 87 GLU HB2 H 1.804 0.020 2 981 98 87 GLU HB3 H 1.804 0.020 2 982 98 87 GLU HG2 H 2.105 0.020 2 983 98 87 GLU HG3 H 1.999 0.020 2 984 98 87 GLU C C 174.422 0.300 1 985 98 87 GLU CA C 54.294 0.300 1 986 98 87 GLU CB C 32.934 0.300 1 987 98 87 GLU CG C 35.875 0.300 1 988 98 87 GLU N N 120.042 0.300 1 989 99 88 ASP H H 8.489 0.020 1 990 99 88 ASP HA H 4.340 0.020 1 991 99 88 ASP HB2 H 2.908 0.020 2 992 99 88 ASP HB3 H 2.555 0.020 2 993 99 88 ASP C C 176.214 0.300 1 994 99 88 ASP CA C 55.408 0.300 1 995 99 88 ASP CB C 41.629 0.300 1 996 99 88 ASP N N 126.603 0.300 1 997 100 89 MET H H 8.853 0.020 1 998 100 89 MET HA H 4.911 0.020 1 999 100 89 MET HB2 H 1.787 0.020 2 1000 100 89 MET HB3 H 1.278 0.020 2 1001 100 89 MET HG2 H 2.468 0.020 2 1002 100 89 MET HG3 H 2.342 0.020 2 1003 100 89 MET HE H 1.723 0.020 1 1004 100 89 MET C C 172.900 0.300 1 1005 100 89 MET CA C 53.649 0.300 1 1006 100 89 MET CB C 35.529 0.300 1 1007 100 89 MET CG C 32.804 0.300 1 1008 100 89 MET CE C 18.224 0.300 1 1009 100 89 MET N N 121.977 0.300 1 1010 101 90 VAL H H 8.964 0.020 1 1011 101 90 VAL HA H 4.814 0.020 1 1012 101 90 VAL HB H 1.559 0.020 1 1013 101 90 VAL HG1 H 0.907 0.020 2 1014 101 90 VAL HG2 H 0.685 0.020 2 1015 101 90 VAL C C 172.991 0.300 1 1016 101 90 VAL CA C 58.203 0.300 1 1017 101 90 VAL CB C 34.629 0.300 1 1018 101 90 VAL CG1 C 24.114 0.300 2 1019 101 90 VAL CG2 C 21.050 0.300 2 1020 101 90 VAL N N 119.963 0.300 1 1021 102 91 TYR H H 8.137 0.020 1 1022 102 91 TYR HA H 4.444 0.020 1 1023 102 91 TYR HB2 H 2.789 0.020 2 1024 102 91 TYR HB3 H 2.581 0.020 2 1025 102 91 TYR HD1 H 6.750 0.020 3 1026 102 91 TYR HD2 H 6.750 0.020 3 1027 102 91 TYR HE1 H 6.348 0.020 3 1028 102 91 TYR HE2 H 6.348 0.020 3 1029 102 91 TYR C C 176.464 0.300 1 1030 102 91 TYR CA C 57.549 0.300 1 1031 102 91 TYR CB C 38.274 0.300 1 1032 102 91 TYR CD2 C 133.471 0.300 1 1033 102 91 TYR CE2 C 117.567 0.300 1 1034 102 91 TYR N N 125.849 0.300 1 1035 103 92 LEU H H 8.308 0.020 1 1036 103 92 LEU HA H 4.683 0.020 1 1037 103 92 LEU HB2 H 1.505 0.020 2 1038 103 92 LEU HB3 H 1.505 0.020 2 1039 103 92 LEU HG H 1.582 0.020 1 1040 103 92 LEU HD1 H 0.769 0.020 2 1041 103 92 LEU HD2 H 0.701 0.020 2 1042 103 92 LEU CA C 52.426 0.300 1 1043 103 92 LEU CB C 42.038 0.300 1 1044 103 92 LEU CG C 27.028 0.300 1 1045 103 92 LEU CD1 C 24.515 0.300 2 1046 103 92 LEU CD2 C 24.681 0.300 2 1047 103 92 LEU N N 123.151 0.300 1 1048 104 93 PRO HA H 4.678 0.020 1 1049 104 93 PRO HB2 H 2.237 0.020 2 1050 104 93 PRO HB3 H 2.117 0.020 2 1051 104 93 PRO HG2 H 1.957 0.020 2 1052 104 93 PRO HG3 H 1.875 0.020 2 1053 104 93 PRO HD2 H 3.824 0.020 2 1054 104 93 PRO HD3 H 3.659 0.020 2 1055 104 93 PRO CA C 61.704 0.300 1 1056 104 93 PRO CB C 32.020 0.300 1 1057 104 93 PRO CG C 27.297 0.300 1 1058 104 93 PRO CD C 50.256 0.300 1 1059 105 94 SER H H 7.668 0.020 1 1060 105 94 SER HA H 4.632 0.020 1 1061 105 94 SER HB2 H 4.265 0.020 1 1062 105 94 SER HB3 H 3.894 0.020 1 1063 105 94 SER C C 175.473 0.300 1 1064 105 94 SER CA C 56.324 0.300 1 1065 105 94 SER CB C 65.193 0.300 1 1066 105 94 SER N N 113.955 0.300 1 1067 106 95 TYR H H 8.492 0.020 1 1068 106 95 TYR HA H 3.724 0.020 1 1069 106 95 TYR HB2 H 3.294 0.020 2 1070 106 95 TYR HB3 H 2.626 0.020 2 1071 106 95 TYR HD1 H 6.950 0.020 3 1072 106 95 TYR HD2 H 6.950 0.020 3 1073 106 95 TYR HE1 H 6.688 0.020 3 1074 106 95 TYR HE2 H 6.688 0.020 3 1075 106 95 TYR C C 178.116 0.300 1 1076 106 95 TYR CA C 62.057 0.300 1 1077 106 95 TYR CB C 37.925 0.300 1 1078 106 95 TYR CD1 C 133.485 0.300 1 1079 106 95 TYR CE1 C 118.180 0.300 1 1080 106 95 TYR N N 122.582 0.300 1 1081 107 96 GLU H H 8.503 0.020 1 1082 107 96 GLU HA H 3.846 0.020 1 1083 107 96 GLU HB2 H 1.932 0.020 2 1084 107 96 GLU HB3 H 1.701 0.020 2 1085 107 96 GLU HG2 H 2.150 0.020 2 1086 107 96 GLU HG3 H 2.150 0.020 2 1087 107 96 GLU C C 177.421 0.300 1 1088 107 96 GLU CA C 58.867 0.300 1 1089 107 96 GLU CB C 28.969 0.300 1 1090 107 96 GLU CG C 36.427 0.300 1 1091 107 96 GLU N N 118.362 0.300 1 1092 108 97 MET H H 7.409 0.020 1 1093 108 97 MET HA H 3.708 0.020 1 1094 108 97 MET HB2 H 2.139 0.020 2 1095 108 97 MET HB3 H 2.139 0.020 2 1096 108 97 MET HG2 H 2.526 0.020 2 1097 108 97 MET HG3 H 2.456 0.020 2 1098 108 97 MET HE H 2.006 0.020 1 1099 108 97 MET C C 176.804 0.300 1 1100 108 97 MET CA C 58.648 0.300 1 1101 108 97 MET CB C 33.058 0.300 1 1102 108 97 MET CG C 32.282 0.300 1 1103 108 97 MET CE C 16.827 0.300 1 1104 108 97 MET N N 116.221 0.300 1 1105 109 98 CYS H H 6.817 0.020 1 1106 109 98 CYS HA H 3.857 0.020 1 1107 109 98 CYS HB2 H 2.278 0.020 2 1108 109 98 CYS HB3 H 2.131 0.020 2 1109 109 98 CYS C C 178.047 0.300 1 1110 109 98 CYS CA C 58.737 0.300 1 1111 109 98 CYS CB C 35.006 0.300 1 1112 109 98 CYS N N 114.131 0.300 1 1113 110 99 ARG H H 8.885 0.020 1 1114 110 99 ARG HA H 3.376 0.020 1 1115 110 99 ARG HB2 H 1.404 0.020 2 1116 110 99 ARG HB3 H 1.192 0.020 2 1117 110 99 ARG HG2 H 1.381 0.020 2 1118 110 99 ARG HG3 H 1.381 0.020 2 1119 110 99 ARG HD2 H 2.872 0.020 2 1120 110 99 ARG HD3 H 2.872 0.020 2 1121 110 99 ARG C C 179.435 0.300 1 1122 110 99 ARG CA C 59.641 0.300 1 1123 110 99 ARG CB C 29.273 0.300 1 1124 110 99 ARG CG C 25.796 0.300 1 1125 110 99 ARG CD C 43.003 0.300 1 1126 110 99 ARG N N 124.629 0.300 1 1127 111 100 ILE H H 7.422 0.020 1 1128 111 100 ILE HA H 3.796 0.020 1 1129 111 100 ILE HB H 1.853 0.020 1 1130 111 100 ILE HG12 H 1.412 0.020 2 1131 111 100 ILE HG13 H 1.150 0.020 2 1132 111 100 ILE HG2 H 0.846 0.020 1 1133 111 100 ILE HD1 H 0.780 0.020 1 1134 111 100 ILE C C 175.624 0.300 1 1135 111 100 ILE CA C 63.811 0.300 1 1136 111 100 ILE CB C 38.229 0.300 1 1137 111 100 ILE CG1 C 26.623 0.300 1 1138 111 100 ILE CG2 C 17.501 0.300 1 1139 111 100 ILE CD1 C 14.098 0.300 1 1140 111 100 ILE N N 113.379 0.300 1 1141 112 101 THR H H 7.574 0.020 1 1142 112 101 THR HA H 3.889 0.020 1 1143 112 101 THR HB H 4.129 0.020 1 1144 112 101 THR HG2 H 1.111 0.020 1 1145 112 101 THR C C 175.798 0.300 1 1146 112 101 THR CA C 62.856 0.300 1 1147 112 101 THR CB C 70.168 0.300 1 1148 112 101 THR CG2 C 22.263 0.300 1 1149 112 101 THR N N 109.403 0.300 1 1150 113 102 MET H H 7.152 0.020 1 1151 113 102 MET HA H 3.541 0.020 1 1152 113 102 MET HB2 H 2.070 0.020 2 1153 113 102 MET HB3 H 2.070 0.020 2 1154 113 102 MET HG2 H 2.455 0.020 2 1155 113 102 MET HG3 H 2.455 0.020 2 1156 113 102 MET HE H 1.862 0.020 1 1157 113 102 MET C C 177.174 0.300 1 1158 113 102 MET CA C 60.235 0.300 1 1159 113 102 MET CB C 32.338 0.300 1 1160 113 102 MET CG C 32.327 0.300 1 1161 113 102 MET CE C 16.098 0.300 1 1162 113 102 MET N N 119.638 0.300 1 1163 114 103 GLU H H 8.580 0.020 1 1164 114 103 GLU HA H 4.114 0.020 1 1165 114 103 GLU HB2 H 1.952 0.020 2 1166 114 103 GLU HB3 H 1.872 0.020 2 1167 114 103 GLU HG2 H 2.105 0.020 2 1168 114 103 GLU HG3 H 2.105 0.020 2 1169 114 103 GLU CA C 60.422 0.300 1 1170 114 103 GLU CB C 26.103 0.300 1 1171 114 103 GLU CG C 36.005 0.300 1 1172 114 103 GLU N N 117.224 0.300 1 1173 115 104 PRO HA H 4.304 0.020 1 1174 115 104 PRO HB2 H 1.981 0.020 2 1175 115 104 PRO HB3 H 1.437 0.020 2 1176 115 104 PRO HG2 H 1.978 0.020 2 1177 115 104 PRO HG3 H 1.907 0.020 2 1178 115 104 PRO HD2 H 3.597 0.020 2 1179 115 104 PRO HD3 H 3.423 0.020 2 1180 115 104 PRO CA C 65.128 0.300 1 1181 115 104 PRO CB C 31.141 0.300 1 1182 115 104 PRO CG C 27.893 0.300 1 1183 115 104 PRO CD C 50.204 0.300 1 1184 116 105 CYS H H 7.208 0.020 1 1185 116 105 CYS HA H 4.679 0.020 1 1186 116 105 CYS HB2 H 3.187 0.020 2 1187 116 105 CYS HB3 H 3.071 0.020 2 1188 116 105 CYS C C 174.808 0.300 1 1189 116 105 CYS CA C 54.060 0.300 1 1190 116 105 CYS CB C 42.879 0.300 1 1191 116 105 CYS N N 111.879 0.300 1 1192 117 106 ARG H H 7.436 0.020 1 1193 117 106 ARG HA H 3.161 0.020 1 1194 117 106 ARG HB2 H 1.906 0.020 2 1195 117 106 ARG HB3 H 1.642 0.020 2 1196 117 106 ARG HG2 H 1.368 0.020 2 1197 117 106 ARG HG3 H 1.368 0.020 2 1198 117 106 ARG HD2 H 3.049 0.020 2 1199 117 106 ARG HD3 H 3.049 0.020 2 1200 117 106 ARG HE H 7.016 0.020 1 1201 117 106 ARG C C 178.210 0.300 1 1202 117 106 ARG CA C 59.743 0.300 1 1203 117 106 ARG CB C 29.486 0.300 1 1204 117 106 ARG CG C 26.057 0.300 1 1205 117 106 ARG CD C 43.243 0.300 1 1206 117 106 ARG N N 123.750 0.300 1 1207 118 107 ILE H H 8.130 0.020 1 1208 118 107 ILE HA H 4.000 0.020 1 1209 118 107 ILE HB H 1.844 0.020 1 1210 118 107 ILE HG12 H 1.363 0.020 2 1211 118 107 ILE HG13 H 1.214 0.020 2 1212 118 107 ILE HG2 H 0.831 0.020 1 1213 118 107 ILE HD1 H 0.788 0.020 1 1214 118 107 ILE C C 176.577 0.300 1 1215 118 107 ILE CA C 63.166 0.300 1 1216 118 107 ILE CB C 37.781 0.300 1 1217 118 107 ILE CG1 C 27.844 0.300 1 1218 118 107 ILE CG2 C 17.306 0.300 1 1219 118 107 ILE CD1 C 13.593 0.300 1 1220 118 107 ILE N N 116.384 0.300 1 1221 119 108 LEU H H 7.771 0.020 1 1222 119 108 LEU HA H 4.540 0.020 1 1223 119 108 LEU HB2 H 1.805 0.020 2 1224 119 108 LEU HB3 H 1.685 0.020 2 1225 119 108 LEU HG H 1.504 0.020 1 1226 119 108 LEU HD1 H 0.910 0.020 2 1227 119 108 LEU HD2 H 0.826 0.020 2 1228 119 108 LEU C C 178.346 0.300 1 1229 119 108 LEU CA C 54.697 0.300 1 1230 119 108 LEU CB C 42.872 0.300 1 1231 119 108 LEU CG C 27.304 0.300 1 1232 119 108 LEU CD1 C 26.603 0.300 2 1233 119 108 LEU CD2 C 22.845 0.300 2 1234 119 108 LEU N N 119.738 0.300 1 1235 120 109 TYR H H 7.886 0.020 1 1236 120 109 TYR HA H 4.125 0.020 1 1237 120 109 TYR HB2 H 2.965 0.020 2 1238 120 109 TYR HB3 H 2.903 0.020 2 1239 120 109 TYR HD1 H 6.459 0.020 3 1240 120 109 TYR HD2 H 6.459 0.020 3 1241 120 109 TYR HE1 H 7.004 0.020 3 1242 120 109 TYR HE2 H 7.004 0.020 3 1243 120 109 TYR C C 176.169 0.300 1 1244 120 109 TYR CA C 59.682 0.300 1 1245 120 109 TYR CB C 37.180 0.300 1 1246 120 109 TYR CD1 C 131.938 0.300 1 1247 120 109 TYR CE1 C 120.703 0.300 1 1248 120 109 TYR N N 121.945 0.300 1 1249 121 110 ASN H H 8.228 0.020 1 1250 121 110 ASN HA H 4.885 0.020 1 1251 121 110 ASN HB2 H 2.886 0.020 2 1252 121 110 ASN HB3 H 2.805 0.020 2 1253 121 110 ASN HD21 H 7.568 0.020 2 1254 121 110 ASN HD22 H 6.795 0.020 2 1255 121 110 ASN C C 175.612 0.300 1 1256 121 110 ASN CA C 52.670 0.300 1 1257 121 110 ASN CB C 38.058 0.300 1 1258 121 110 ASN N N 115.992 0.300 1 1259 121 110 ASN ND2 N 111.975 0.300 1 1260 122 111 THR H H 7.649 0.020 1 1261 122 111 THR HA H 4.682 0.020 1 1262 122 111 THR HB H 4.469 0.020 1 1263 122 111 THR HG2 H 1.288 0.020 1 1264 122 111 THR C C 175.844 0.300 1 1265 122 111 THR CA C 61.815 0.300 1 1266 122 111 THR CB C 72.484 0.300 1 1267 122 111 THR CG2 C 21.264 0.300 1 1268 122 111 THR N N 109.094 0.300 1 1269 123 112 THR H H 8.261 0.020 1 1270 123 112 THR HA H 4.026 0.020 1 1271 123 112 THR HB H 4.134 0.020 1 1272 123 112 THR HG2 H 0.981 0.020 1 1273 123 112 THR C C 175.033 0.300 1 1274 123 112 THR CA C 63.174 0.300 1 1275 123 112 THR CB C 68.529 0.300 1 1276 123 112 THR CG2 C 21.201 0.300 1 1277 123 112 THR N N 112.067 0.300 1 1278 124 113 PHE H H 7.764 0.020 1 1279 124 113 PHE HA H 4.153 0.020 1 1280 124 113 PHE HB2 H 2.884 0.020 2 1281 124 113 PHE HB3 H 2.884 0.020 2 1282 124 113 PHE HD1 H 6.844 0.020 3 1283 124 113 PHE HD2 H 6.844 0.020 3 1284 124 113 PHE HE1 H 7.025 0.020 3 1285 124 113 PHE HE2 H 7.025 0.020 3 1286 124 113 PHE C C 175.398 0.300 1 1287 124 113 PHE CA C 59.890 0.300 1 1288 124 113 PHE CB C 39.668 0.300 1 1289 124 113 PHE CD2 C 131.517 0.300 3 1290 124 113 PHE CE2 C 131.784 0.300 3 1291 124 113 PHE N N 118.139 0.300 1 1292 125 114 PHE H H 7.670 0.020 1 1293 125 114 PHE HA H 4.662 0.020 1 1294 125 114 PHE HB2 H 2.789 0.020 2 1295 125 114 PHE HB3 H 2.574 0.020 2 1296 125 114 PHE HD1 H 6.754 0.020 3 1297 125 114 PHE HD2 H 6.754 0.020 3 1298 125 114 PHE HE1 H 7.029 0.020 3 1299 125 114 PHE HE2 H 7.029 0.020 3 1300 125 114 PHE CA C 56.245 0.300 1 1301 125 114 PHE CB C 38.810 0.300 1 1302 125 114 PHE CD1 C 132.999 0.300 3 1303 125 114 PHE CE1 C 130.252 0.300 3 1304 125 114 PHE N N 118.447 0.300 1 1305 126 115 PRO HA H 4.398 0.020 1 1306 126 115 PRO HB2 H 2.140 0.020 2 1307 126 115 PRO HB3 H 1.387 0.020 2 1308 126 115 PRO HG2 H 1.651 0.020 2 1309 126 115 PRO HG3 H 1.651 0.020 2 1310 126 115 PRO HD2 H 3.327 0.020 2 1311 126 115 PRO HD3 H 3.128 0.020 2 1312 126 115 PRO CA C 62.432 0.300 1 1313 126 115 PRO CB C 32.670 0.300 1 1314 126 115 PRO CG C 26.937 0.300 1 1315 126 115 PRO CD C 50.420 0.300 1 1316 127 116 LYS H H 8.565 0.020 1 1317 127 116 LYS HA H 3.580 0.020 1 1318 127 116 LYS HB2 H 1.753 0.020 2 1319 127 116 LYS HB3 H 1.753 0.020 2 1320 127 116 LYS HG2 H 1.401 0.020 2 1321 127 116 LYS HG3 H 1.314 0.020 2 1322 127 116 LYS HD2 H 1.587 0.020 2 1323 127 116 LYS HD3 H 1.587 0.020 2 1324 127 116 LYS HE2 H 2.836 0.020 2 1325 127 116 LYS HE3 H 2.836 0.020 2 1326 127 116 LYS C C 177.977 0.300 1 1327 127 116 LYS CA C 60.279 0.300 1 1328 127 116 LYS CB C 31.599 0.300 1 1329 127 116 LYS CG C 24.915 0.300 1 1330 127 116 LYS CD C 28.946 0.300 1 1331 127 116 LYS CE C 42.607 0.300 1 1332 127 116 LYS N N 118.753 0.300 1 1333 128 117 PHE H H 6.795 0.020 1 1334 128 117 PHE HA H 4.481 0.020 1 1335 128 117 PHE HB2 H 3.487 0.020 2 1336 128 117 PHE HB3 H 2.661 0.020 2 1337 128 117 PHE HD1 H 7.036 0.020 3 1338 128 117 PHE HD2 H 7.036 0.020 3 1339 128 117 PHE HE1 H 6.900 0.020 3 1340 128 117 PHE HE2 H 6.900 0.020 3 1341 128 117 PHE HZ H 7.343 0.020 1 1342 128 117 PHE C C 173.946 0.300 1 1343 128 117 PHE CA C 57.841 0.300 1 1344 128 117 PHE CB C 36.807 0.300 1 1345 128 117 PHE CD1 C 133.281 0.300 1 1346 128 117 PHE CE1 C 132.398 0.300 1 1347 128 117 PHE CZ C 131.403 0.300 1 1348 128 117 PHE N N 110.638 0.300 1 1349 129 118 LEU H H 7.204 0.020 1 1350 129 118 LEU HA H 4.710 0.020 1 1351 129 118 LEU HB2 H 1.792 0.020 2 1352 129 118 LEU HB3 H 1.024 0.020 2 1353 129 118 LEU HG H 1.826 0.020 1 1354 129 118 LEU HD1 H 0.736 0.020 2 1355 129 118 LEU HD2 H 0.691 0.020 2 1356 129 118 LEU C C 175.398 0.300 1 1357 129 118 LEU CA C 53.169 0.300 1 1358 129 118 LEU CB C 44.901 0.300 1 1359 129 118 LEU CG C 24.522 0.300 1 1360 129 118 LEU CD1 C 25.563 0.300 2 1361 129 118 LEU CD2 C 25.567 0.300 2 1362 129 118 LEU N N 119.653 0.300 1 1363 130 119 ARG H H 7.090 0.020 1 1364 130 119 ARG HA H 4.328 0.020 1 1365 130 119 ARG HB2 H 1.742 0.020 2 1366 130 119 ARG HB3 H 1.742 0.020 2 1367 130 119 ARG HG2 H 1.587 0.020 2 1368 130 119 ARG HG3 H 1.587 0.020 2 1369 130 119 ARG HD2 H 2.791 0.020 2 1370 130 119 ARG HD3 H 2.791 0.020 2 1371 130 119 ARG C C 177.099 0.300 1 1372 130 119 ARG CA C 55.250 0.300 1 1373 130 119 ARG CB C 30.355 0.300 1 1374 130 119 ARG CG C 27.160 0.300 1 1375 130 119 ARG CD C 42.817 0.300 1 1376 130 119 ARG N N 116.807 0.300 1 1377 131 120 CYS H H 8.210 0.020 1 1378 131 120 CYS HA H 4.588 0.020 1 1379 131 120 CYS HB2 H 2.881 0.020 2 1380 131 120 CYS HB3 H 2.733 0.020 2 1381 131 120 CYS C C 175.022 0.300 1 1382 131 120 CYS CA C 54.449 0.300 1 1383 131 120 CYS CB C 34.958 0.300 1 1384 131 120 CYS N N 117.271 0.300 1 1385 132 121 ASN H H 7.801 0.020 1 1386 132 121 ASN HA H 4.811 0.020 1 1387 132 121 ASN HB2 H 2.839 0.020 2 1388 132 121 ASN HB3 H 2.670 0.020 2 1389 132 121 ASN HD21 H 7.657 0.020 2 1390 132 121 ASN HD22 H 6.952 0.020 2 1391 132 121 ASN C C 175.080 0.300 1 1392 132 121 ASN CA C 53.188 0.300 1 1393 132 121 ASN CB C 40.003 0.300 1 1394 132 121 ASN N N 120.232 0.300 1 1395 132 121 ASN ND2 N 114.087 0.300 1 1396 133 122 GLU H H 9.086 0.020 1 1397 133 122 GLU HA H 4.225 0.020 1 1398 133 122 GLU HB2 H 1.911 0.020 2 1399 133 122 GLU HB3 H 1.911 0.020 2 1400 133 122 GLU HG2 H 1.924 0.020 2 1401 133 122 GLU HG3 H 1.924 0.020 2 1402 133 122 GLU C C 176.447 0.300 1 1403 133 122 GLU CA C 57.928 0.300 1 1404 133 122 GLU CB C 29.822 0.300 1 1405 133 122 GLU CG C 36.338 0.300 1 1406 133 122 GLU N N 123.435 0.300 1 1407 134 123 THR H H 8.067 0.020 1 1408 134 123 THR HA H 3.964 0.020 1 1409 134 123 THR HB H 3.951 0.020 1 1410 134 123 THR HG2 H 1.012 0.020 1 1411 134 123 THR C C 174.853 0.300 1 1412 134 123 THR CA C 63.694 0.300 1 1413 134 123 THR CB C 68.841 0.300 1 1414 134 123 THR CG2 C 21.608 0.300 1 1415 134 123 THR N N 113.403 0.300 1 1416 135 124 LEU H H 7.448 0.020 1 1417 135 124 LEU HA H 3.964 0.020 1 1418 135 124 LEU HB2 H 1.079 0.020 2 1419 135 124 LEU HB3 H 0.643 0.020 2 1420 135 124 LEU HG H 1.204 0.020 1 1421 135 124 LEU HD1 H 0.761 0.020 2 1422 135 124 LEU HD2 H 0.617 0.020 2 1423 135 124 LEU C C 176.215 0.300 1 1424 135 124 LEU CA C 55.656 0.300 1 1425 135 124 LEU CB C 42.291 0.300 1 1426 135 124 LEU CG C 26.850 0.300 1 1427 135 124 LEU CD1 C 24.960 0.300 2 1428 135 124 LEU CD2 C 23.206 0.300 2 1429 135 124 LEU N N 121.377 0.300 1 1430 136 125 PHE H H 7.542 0.020 1 1431 136 125 PHE HA H 5.202 0.020 1 1432 136 125 PHE HB2 H 3.008 0.020 2 1433 136 125 PHE HB3 H 2.814 0.020 2 1434 136 125 PHE HD1 H 7.259 0.020 3 1435 136 125 PHE HD2 H 7.259 0.020 3 1436 136 125 PHE HE1 H 7.161 0.020 3 1437 136 125 PHE HE2 H 7.161 0.020 3 1438 136 125 PHE C C 179.412 0.300 1 1439 136 125 PHE CA C 53.495 0.300 1 1440 136 125 PHE CB C 39.248 0.300 1 1441 136 125 PHE CD2 C 132.342 0.300 1 1442 136 125 PHE CE2 C 130.432 0.300 1 1443 136 125 PHE N N 117.704 0.300 1 1444 137 126 PRO HA H 4.528 0.020 1 1445 137 126 PRO HB2 H 2.214 0.020 2 1446 137 126 PRO HB3 H 1.891 0.020 2 1447 137 126 PRO HG2 H 1.852 0.020 2 1448 137 126 PRO HG3 H 1.792 0.020 2 1449 137 126 PRO HD2 H 3.754 0.020 2 1450 137 126 PRO HD3 H 3.492 0.020 2 1451 137 126 PRO CA C 62.949 0.300 1 1452 137 126 PRO CB C 32.242 0.300 1 1453 137 126 PRO CG C 27.435 0.300 1 1454 137 126 PRO CD C 50.414 0.300 1 1455 138 127 THR H H 8.452 0.020 1 1456 138 127 THR HA H 4.324 0.020 1 1457 138 127 THR HB H 4.123 0.020 1 1458 138 127 THR HG2 H 1.076 0.020 1 1459 138 127 THR C C 174.175 0.300 1 1460 138 127 THR CA C 61.863 0.300 1 1461 138 127 THR CB C 69.742 0.300 1 1462 138 127 THR CG2 C 21.498 0.300 1 1463 138 127 THR N N 114.025 0.300 1 1464 139 128 LYS H H 7.831 0.020 1 1465 139 128 LYS HA H 4.046 0.020 1 1466 139 128 LYS HB2 H 1.692 0.020 2 1467 139 128 LYS HB3 H 1.605 0.020 2 1468 139 128 LYS HG2 H 1.248 0.020 2 1469 139 128 LYS HG3 H 1.248 0.020 2 1470 139 128 LYS HD2 H 1.417 0.020 2 1471 139 128 LYS HD3 H 1.417 0.020 2 1472 139 128 LYS HE2 H 3.185 0.020 2 1473 139 128 LYS HE3 H 3.185 0.020 2 1474 139 128 LYS CA C 57.661 0.300 1 1475 139 128 LYS CB C 33.467 0.300 1 1476 139 128 LYS CG C 24.484 0.300 1 1477 139 128 LYS CD C 28.887 0.300 1 1478 139 128 LYS CE C 42.239 0.300 1 1479 139 128 LYS N N 127.089 0.300 1 stop_ save_