data_27240 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR backbone and side chain assignments of the Kringle domain of ROR1 ; _BMRB_accession_number 27240 _BMRB_flat_file_name bmr27240.str _Entry_type original _Submission_date 2017-08-30 _Accession_date 2017-08-30 _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 Ma Xiaofang . . 2 Hu Kaifeng . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 460 "13C chemical shifts" 331 "15N chemical shifts" 84 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-03-28 update BMRB 'update entry citation' 2017-10-31 original author 'original release' stop_ _Original_release_date 2017-08-30 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Backbone and side-chain chemical shift assignments of the kringle domain of human receptor tyrosine kinase-like orphan receptor 1 (ROR1) ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29313214 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ma Xiaofang . . 2 Zhang Yingying . . 3 Liu Bin . . 4 Yang Jiahui . . 5 Hu Kaifeng . . stop_ _Journal_abbreviation 'Biomol. NMR Assign.' _Journal_volume 12 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 145 _Page_last 148 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'ROR1 Kringle monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'ROR1 Kringle monomer' $Kringle_domain_of_ROR1 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_Kringle_domain_of_ROR1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Kringle_domain_of_ROR1 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 85 _Mol_residue_sequence ; GSKCYNSTGVDYRGTVSVTK SGRQCQPWNSQYPHTHTFTA LRFPELNGGHSYCRNPGNQK EAPWCFTLDENFKSDLCDIP ACDSK ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 LYS 4 CYS 5 TYR 6 ASN 7 SER 8 THR 9 GLY 10 VAL 11 ASP 12 TYR 13 ARG 14 GLY 15 THR 16 VAL 17 SER 18 VAL 19 THR 20 LYS 21 SER 22 GLY 23 ARG 24 GLN 25 CYS 26 GLN 27 PRO 28 TRP 29 ASN 30 SER 31 GLN 32 TYR 33 PRO 34 HIS 35 THR 36 HIS 37 THR 38 PHE 39 THR 40 ALA 41 LEU 42 ARG 43 PHE 44 PRO 45 GLU 46 LEU 47 ASN 48 GLY 49 GLY 50 HIS 51 SER 52 TYR 53 CYS 54 ARG 55 ASN 56 PRO 57 GLY 58 ASN 59 GLN 60 LYS 61 GLU 62 ALA 63 PRO 64 TRP 65 CYS 66 PHE 67 THR 68 LEU 69 ASP 70 GLU 71 ASN 72 PHE 73 LYS 74 SER 75 ASP 76 LEU 77 CYS 78 ASP 79 ILE 80 PRO 81 ALA 82 CYS 83 ASP 84 SER 85 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Kringle_domain_of_ROR1 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_name $Kringle_domain_of_ROR1 'recombinant technology' . Escherichia coli . pET32a 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 $Kringle_domain_of_ROR1 0.8 mM '[U-99% 13C; U-99% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_PINE _Saveframe_category software _Name PINE _Version . loop_ _Vendor _Address _Electronic_address 'Bahrami, Markley, Assadi, and Eghbalnia' . . stop_ loop_ _Task 'chemical shift assignment' 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_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_2D_1H-13C_CT-HSQC_aliphatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C CT-HSQC aliphatic' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_H(C)CH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(C)CH-TOCSY' _Sample_label $sample_1 save_ save_3D_C(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_CCH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-TOCSY' _Sample_label $sample_1 save_ save_3D_CCH-TOCSY_aromatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-TOCSY aromatic' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 150 . mM pH 8.0 . pH 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 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' 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 'ROR1 Kringle monomer' _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 4 4 CYS H H 7.859 0.004 . 2 4 4 CYS HA H 5.228 0.001 . 3 4 4 CYS HB2 H 3.014 0.001 . 4 4 4 CYS HB3 H 2.958 0.003 . 5 4 4 CYS C C 172.402 0.000 . 6 4 4 CYS CA C 53.594 0.056 . 7 4 4 CYS CB C 43.859 0.051 . 8 4 4 CYS N N 113.793 0.035 . 9 5 5 TYR H H 8.527 0.004 . 10 5 5 TYR HA H 5.402 0.002 . 11 5 5 TYR HB2 H 3.181 0.002 . 12 5 5 TYR HB3 H 2.443 0.002 . 13 5 5 TYR HD1 H 6.533 0.004 . 14 5 5 TYR HD2 H 6.533 0.004 . 15 5 5 TYR HE1 H 7.053 0.004 . 16 5 5 TYR HE2 H 7.053 0.004 . 17 5 5 TYR C C 172.986 0.000 . 18 5 5 TYR CA C 55.135 0.030 . 19 5 5 TYR CB C 41.657 0.041 . 20 5 5 TYR CD1 C 132.987 0.047 . 21 5 5 TYR CD2 C 132.987 0.047 . 22 5 5 TYR CE1 C 119.034 0.039 . 23 5 5 TYR CE2 C 119.034 0.039 . 24 5 5 TYR N N 117.054 0.038 . 25 6 6 ASN H H 9.892 0.002 . 26 6 6 ASN HA H 4.941 0.002 . 27 6 6 ASN HB2 H 2.812 0.003 . 28 6 6 ASN HB3 H 2.742 0.001 . 29 6 6 ASN HD21 H 7.945 0.005 . 30 6 6 ASN HD22 H 6.906 0.005 . 31 6 6 ASN CA C 52.105 0.012 . 32 6 6 ASN CB C 41.968 0.087 . 33 6 6 ASN N N 124.413 0.045 . 34 6 6 ASN ND2 N 115.294 0.267 . 35 7 7 SER HA H 4.128 0.002 . 36 7 7 SER HB2 H 4.336 0.002 . 37 7 7 SER HB3 H 4.062 0.003 . 38 7 7 SER C C 174.944 0.000 . 39 7 7 SER CA C 58.824 0.080 . 40 7 7 SER CB C 61.387 0.152 . 41 8 8 THR H H 8.219 0.005 . 42 8 8 THR HA H 4.880 0.001 . 43 8 8 THR HB H 4.454 0.002 . 44 8 8 THR HG2 H 1.325 0.001 . 45 8 8 THR C C 176.777 0.000 . 46 8 8 THR CA C 60.944 0.058 . 47 8 8 THR CB C 68.685 0.073 . 48 8 8 THR CG2 C 22.292 0.120 . 49 8 8 THR N N 112.196 0.055 . 50 9 9 GLY H H 9.400 0.004 . 51 9 9 GLY HA2 H 4.227 0.001 . 52 9 9 GLY HA3 H 3.709 0.002 . 53 9 9 GLY C C 175.644 0.000 . 54 9 9 GLY CA C 47.305 0.049 . 55 9 9 GLY N N 109.389 0.047 . 56 10 10 VAL H H 8.215 0.004 . 57 10 10 VAL HA H 3.892 0.001 . 58 10 10 VAL HB H 2.137 0.002 . 59 10 10 VAL HG1 H 1.127 0.001 . 60 10 10 VAL HG2 H 1.083 0.003 . 61 10 10 VAL C C 177.069 0.000 . 62 10 10 VAL CA C 65.421 0.043 . 63 10 10 VAL CB C 31.757 0.076 . 64 10 10 VAL CG1 C 21.641 0.051 . 65 10 10 VAL CG2 C 20.994 0.046 . 66 10 10 VAL N N 120.753 0.045 . 67 11 11 ASP H H 8.694 0.004 . 68 11 11 ASP HA H 4.569 0.002 . 69 11 11 ASP HB2 H 2.837 0.002 . 70 11 11 ASP HB3 H 2.774 0.002 . 71 11 11 ASP C C 175.393 0.000 . 72 11 11 ASP CA C 53.702 0.062 . 73 11 11 ASP CB C 40.497 0.080 . 74 11 11 ASP N N 116.849 0.049 . 75 12 12 TYR H H 7.418 0.004 . 76 12 12 TYR HA H 4.446 0.002 . 77 12 12 TYR HB2 H 3.168 0.003 . 78 12 12 TYR HB3 H 3.107 0.001 . 79 12 12 TYR CA C 60.075 0.013 . 80 12 12 TYR CB C 38.642 0.066 . 81 12 12 TYR N N 121.775 0.058 . 82 13 13 ARG H H 8.630 0.006 . 83 13 13 ARG HA H 4.289 0.004 . 84 13 13 ARG HB2 H 1.948 0.001 . 85 13 13 ARG HB3 H 1.401 0.003 . 86 13 13 ARG HG2 H 1.546 0.002 . 87 13 13 ARG HG3 H 1.546 0.002 . 88 13 13 ARG HD2 H 3.177 0.006 . 89 13 13 ARG HD3 H 3.070 0.005 . 90 13 13 ARG CA C 52.720 0.047 . 91 13 13 ARG CB C 29.757 0.084 . 92 13 13 ARG CG C 25.854 0.083 . 93 13 13 ARG CD C 42.495 0.044 . 94 13 13 ARG N N 128.837 0.046 . 95 14 14 GLY HA2 H 4.160 0.001 . 96 14 14 GLY HA3 H 3.639 0.002 . 97 14 14 GLY C C 173.955 0.000 . 98 14 14 GLY CA C 45.009 0.084 . 99 15 15 THR H H 8.152 0.003 . 100 15 15 THR HA H 3.294 0.002 . 101 15 15 THR HB H 4.207 0.002 . 102 15 15 THR HG2 H 0.542 0.001 . 103 15 15 THR C C 174.051 0.000 . 104 15 15 THR CA C 60.133 0.054 . 105 15 15 THR CB C 67.991 0.068 . 106 15 15 THR CG2 C 20.469 0.083 . 107 15 15 THR N N 105.603 0.071 . 108 16 16 VAL H H 7.152 0.005 . 109 16 16 VAL HA H 3.970 0.002 . 110 16 16 VAL HB H 2.025 0.002 . 111 16 16 VAL HG1 H 1.280 0.001 . 112 16 16 VAL HG2 H 1.121 0.001 . 113 16 16 VAL C C 176.186 0.000 . 114 16 16 VAL CA C 65.201 0.055 . 115 16 16 VAL CB C 31.785 0.082 . 116 16 16 VAL CG1 C 22.933 0.078 . 117 16 16 VAL CG2 C 23.707 0.073 . 118 16 16 VAL N N 123.800 0.052 . 119 17 17 SER H H 8.900 0.005 . 120 17 17 SER HA H 5.210 0.001 . 121 17 17 SER HB2 H 4.185 0.005 . 122 17 17 SER HB3 H 3.732 0.003 . 123 17 17 SER C C 172.789 0.000 . 124 17 17 SER CA C 57.646 0.055 . 125 17 17 SER CB C 65.665 0.068 . 126 17 17 SER N N 121.640 0.056 . 127 18 18 VAL H H 7.204 0.005 . 128 18 18 VAL HA H 5.096 0.001 . 129 18 18 VAL HB H 1.964 0.000 . 130 18 18 VAL HG1 H 0.972 0.001 . 131 18 18 VAL HG2 H 0.951 0.002 . 132 18 18 VAL C C 175.116 0.000 . 133 18 18 VAL CA C 59.234 0.033 . 134 18 18 VAL CB C 35.658 0.060 . 135 18 18 VAL CG1 C 20.727 0.035 . 136 18 18 VAL CG2 C 20.728 0.037 . 137 18 18 VAL N N 118.649 0.051 . 138 19 19 THR H H 8.840 0.005 . 139 19 19 THR HA H 4.676 0.002 . 140 19 19 THR HB H 4.561 0.002 . 141 19 19 THR HG2 H 0.991 0.003 . 142 19 19 THR C C 177.693 0.000 . 143 19 19 THR CA C 61.245 0.064 . 144 19 19 THR CB C 70.418 0.053 . 145 19 19 THR CG2 C 23.291 0.084 . 146 19 19 THR N N 114.606 0.040 . 147 20 20 LYS H H 9.335 0.003 . 148 20 20 LYS HA H 3.870 0.001 . 149 20 20 LYS HB2 H 1.754 0.002 . 150 20 20 LYS HB3 H 1.754 0.002 . 151 20 20 LYS HG2 H 1.324 0.003 . 152 20 20 LYS HG3 H 1.213 0.004 . 153 20 20 LYS HD2 H 1.622 0.001 . 154 20 20 LYS HD3 H 1.622 0.001 . 155 20 20 LYS HE2 H 2.972 0.001 . 156 20 20 LYS HE3 H 2.972 0.001 . 157 20 20 LYS C C 177.416 0.000 . 158 20 20 LYS CA C 60.128 0.025 . 159 20 20 LYS CB C 32.516 0.034 . 160 20 20 LYS CG C 25.908 0.048 . 161 20 20 LYS CD C 29.604 0.064 . 162 20 20 LYS CE C 42.045 0.049 . 163 20 20 LYS N N 122.260 0.046 . 164 21 21 SER H H 8.026 0.008 . 165 21 21 SER HA H 4.383 0.002 . 166 21 21 SER HB2 H 3.812 0.003 . 167 21 21 SER HB3 H 3.786 0.002 . 168 21 21 SER C C 174.575 0.000 . 169 21 21 SER CA C 58.452 0.058 . 170 21 21 SER CB C 63.120 0.074 . 171 21 21 SER N N 110.411 0.033 . 172 22 22 GLY H H 8.032 0.004 . 173 22 22 GLY HA2 H 4.132 0.001 . 174 22 22 GLY HA3 H 3.560 0.003 . 175 22 22 GLY C C 174.194 0.000 . 176 22 22 GLY CA C 45.431 0.074 . 177 22 22 GLY N N 110.967 0.030 . 178 23 23 ARG H H 7.142 0.005 . 179 23 23 ARG HA H 4.386 0.003 . 180 23 23 ARG HB2 H 1.751 0.005 . 181 23 23 ARG HB3 H 1.512 0.010 . 182 23 23 ARG HG2 H 1.467 0.003 . 183 23 23 ARG HG3 H 1.467 0.003 . 184 23 23 ARG HD2 H 3.035 0.002 . 185 23 23 ARG HD3 H 2.366 0.001 . 186 23 23 ARG HE H 8.472 0.001 . 187 23 23 ARG C C 174.782 0.000 . 188 23 23 ARG CA C 55.047 0.043 . 189 23 23 ARG CB C 31.337 0.073 . 190 23 23 ARG CG C 28.857 0.088 . 191 23 23 ARG CD C 42.831 0.044 . 192 23 23 ARG N N 119.285 0.047 . 193 23 23 ARG NE N 116.680 0.041 . 194 24 24 GLN H H 8.789 0.005 . 195 24 24 GLN HA H 4.630 0.005 . 196 24 24 GLN HB2 H 2.181 0.004 . 197 24 24 GLN HB3 H 2.018 0.003 . 198 24 24 GLN HG2 H 2.546 0.002 . 199 24 24 GLN HG3 H 2.546 0.001 . 200 24 24 GLN HE21 H 7.574 0.001 . 201 24 24 GLN HE22 H 6.823 0.002 . 202 24 24 GLN C C 176.149 0.000 . 203 24 24 GLN CA C 55.211 0.038 . 204 24 24 GLN CB C 30.766 0.062 . 205 24 24 GLN CG C 34.063 0.042 . 206 24 24 GLN N N 120.719 0.056 . 207 24 24 GLN NE2 N 112.156 0.186 . 208 25 25 CYS H H 7.941 0.004 . 209 25 25 CYS HA H 4.842 0.007 . 210 25 25 CYS HB2 H 2.910 0.002 . 211 25 25 CYS HB3 H 2.597 0.007 . 212 25 25 CYS C C 174.853 0.000 . 213 25 25 CYS CA C 54.091 0.070 . 214 25 25 CYS CB C 37.819 0.057 . 215 25 25 CYS N N 120.140 0.046 . 216 26 26 GLN H H 9.211 0.003 . 217 26 26 GLN HA H 4.287 0.001 . 218 26 26 GLN HB2 H 1.756 0.002 . 219 26 26 GLN HB3 H 1.295 0.003 . 220 26 26 GLN HG2 H 2.315 0.001 . 221 26 26 GLN HG3 H 2.218 0.001 . 222 26 26 GLN HE21 H 7.375 0.001 . 223 26 26 GLN HE22 H 6.017 0.003 . 224 26 26 GLN CA C 52.569 0.052 . 225 26 26 GLN CB C 31.192 0.075 . 226 26 26 GLN CG C 32.312 0.080 . 227 26 26 GLN N N 125.284 0.053 . 228 26 26 GLN NE2 N 108.699 0.245 . 229 27 27 PRO HA H 4.265 0.002 . 230 27 27 PRO HB2 H 2.175 0.003 . 231 27 27 PRO HB3 H 1.849 0.003 . 232 27 27 PRO HG2 H 2.186 0.002 . 233 27 27 PRO HG3 H 1.981 0.002 . 234 27 27 PRO HD2 H 3.982 0.003 . 235 27 27 PRO HD3 H 3.603 0.005 . 236 27 27 PRO C C 179.210 0.000 . 237 27 27 PRO CA C 63.315 0.031 . 238 27 27 PRO CB C 31.827 0.075 . 239 27 27 PRO CG C 28.226 0.083 . 240 27 27 PRO CD C 51.152 0.039 . 241 28 28 TRP H H 7.572 0.004 . 242 28 28 TRP HA H 4.214 0.002 . 243 28 28 TRP HB2 H 3.523 0.002 . 244 28 28 TRP HB3 H 3.009 0.004 . 245 28 28 TRP HD1 H 7.224 0.002 . 246 28 28 TRP HE1 H 11.376 0.000 . 247 28 28 TRP HE3 H 7.432 0.000 . 248 28 28 TRP HZ2 H 7.336 0.004 . 249 28 28 TRP C C 177.373 0.000 . 250 28 28 TRP CA C 59.713 0.052 . 251 28 28 TRP CB C 29.210 0.032 . 252 28 28 TRP CD1 C 128.330 0.090 . 253 28 28 TRP CE3 C 119.707 0.073 . 254 28 28 TRP CZ2 C 115.237 0.067 . 255 28 28 TRP N N 124.057 0.058 . 256 28 28 TRP NE1 N 131.276 0.017 . 257 29 29 ASN H H 8.478 0.004 . 258 29 29 ASN HA H 4.772 0.001 . 259 29 29 ASN HB2 H 3.163 0.001 . 260 29 29 ASN HB3 H 2.935 0.004 . 261 29 29 ASN HD21 H 7.653 0.003 . 262 29 29 ASN HD22 H 6.809 0.003 . 263 29 29 ASN C C 175.108 0.000 . 264 29 29 ASN CA C 53.013 0.030 . 265 29 29 ASN CB C 37.487 0.048 . 266 29 29 ASN N N 113.474 0.043 . 267 29 29 ASN ND2 N 110.120 0.217 . 268 30 30 SER H H 8.026 0.004 . 269 30 30 SER HA H 4.730 0.002 . 270 30 30 SER HB2 H 4.068 0.005 . 271 30 30 SER HB3 H 3.928 0.003 . 272 30 30 SER C C 173.863 0.000 . 273 30 30 SER CA C 56.561 0.075 . 274 30 30 SER CB C 65.156 0.042 . 275 30 30 SER N N 115.320 0.045 . 276 31 31 GLN H H 8.383 0.004 . 277 31 31 GLN HA H 4.448 0.002 . 278 31 31 GLN HB2 H 2.583 0.002 . 279 31 31 GLN HB3 H 1.475 0.002 . 280 31 31 GLN HG2 H 2.247 0.007 . 281 31 31 GLN HG3 H 2.090 0.006 . 282 31 31 GLN HE21 H 7.259 0.004 . 283 31 31 GLN HE22 H 5.596 0.005 . 284 31 31 GLN C C 173.060 0.000 . 285 31 31 GLN CA C 53.708 0.047 . 286 31 31 GLN CB C 28.818 0.083 . 287 31 31 GLN CG C 32.873 0.065 . 288 31 31 GLN CD C 180.084 0.014 . 289 31 31 GLN N N 123.152 0.057 . 290 31 31 GLN NE2 N 112.820 0.203 . 291 32 32 TYR H H 7.719 0.004 . 292 32 32 TYR HA H 4.358 0.002 . 293 32 32 TYR HB2 H 2.723 0.001 . 294 32 32 TYR HB3 H 2.681 0.000 . 295 32 32 TYR HD1 H 7.043 0.001 . 296 32 32 TYR HD2 H 7.043 0.001 . 297 32 32 TYR HE1 H 6.831 0.001 . 298 32 32 TYR HE2 H 6.831 0.001 . 299 32 32 TYR CA C 55.140 0.037 . 300 32 32 TYR CB C 42.364 0.050 . 301 32 32 TYR CD1 C 133.212 0.052 . 302 32 32 TYR CD2 C 133.212 0.052 . 303 32 32 TYR CE1 C 118.588 0.025 . 304 32 32 TYR CE2 C 118.588 0.025 . 305 32 32 TYR N N 119.460 0.049 . 306 33 33 PRO HA H 3.002 0.002 . 307 33 33 PRO HB2 H 1.444 0.001 . 308 33 33 PRO HB3 H 0.698 0.001 . 309 33 33 PRO HG2 H 1.288 0.003 . 310 33 33 PRO HG3 H 1.253 0.004 . 311 33 33 PRO HD2 H 3.784 0.002 . 312 33 33 PRO HD3 H 3.109 0.002 . 313 33 33 PRO C C 176.418 0.000 . 314 33 33 PRO CA C 63.327 0.046 . 315 33 33 PRO CB C 33.711 0.028 . 316 33 33 PRO CG C 24.047 0.058 . 317 33 33 PRO CD C 50.023 0.029 . 318 34 34 HIS H H 8.378 0.004 . 319 34 34 HIS HA H 4.819 0.004 . 320 34 34 HIS HB2 H 2.812 0.002 . 321 34 34 HIS HB3 H 2.560 0.008 . 322 34 34 HIS HD2 H 8.136 0.001 . 323 34 34 HIS HE1 H 7.530 0.003 . 324 34 34 HIS C C 174.651 0.000 . 325 34 34 HIS CA C 55.763 0.046 . 326 34 34 HIS CB C 31.748 0.034 . 327 34 34 HIS CD2 C 124.372 0.040 . 328 34 34 HIS CE1 C 136.564 0.071 . 329 34 34 HIS N N 122.395 0.050 . 330 35 35 THR H H 8.058 0.004 . 331 35 35 THR HA H 4.479 0.001 . 332 35 35 THR HB H 4.237 0.002 . 333 35 35 THR HG2 H 1.366 0.001 . 334 35 35 THR C C 174.781 0.000 . 335 35 35 THR CA C 60.503 0.061 . 336 35 35 THR CB C 70.275 0.076 . 337 35 35 THR CG2 C 21.978 0.081 . 338 35 35 THR N N 115.492 0.048 . 339 36 36 HIS H H 9.075 0.004 . 340 36 36 HIS HA H 4.923 0.001 . 341 36 36 HIS HB2 H 3.360 0.002 . 342 36 36 HIS HB3 H 2.751 0.001 . 343 36 36 HIS HD2 H 6.637 0.002 . 344 36 36 HIS HE1 H 8.382 0.001 . 345 36 36 HIS C C 176.029 0.000 . 346 36 36 HIS CA C 56.332 0.045 . 347 36 36 HIS CB C 34.420 0.045 . 348 36 36 HIS CD2 C 118.986 0.041 . 349 36 36 HIS CE1 C 139.369 0.020 . 350 36 36 HIS N N 119.728 0.054 . 351 37 37 THR H H 8.541 0.005 . 352 37 37 THR HA H 4.550 0.002 . 353 37 37 THR HB H 4.676 0.001 . 354 37 37 THR HG2 H 1.131 0.001 . 355 37 37 THR C C 175.943 0.000 . 356 37 37 THR CA C 60.619 0.058 . 357 37 37 THR CB C 68.716 0.056 . 358 37 37 THR CG2 C 21.270 0.078 . 359 37 37 THR N N 109.082 0.052 . 360 38 38 PHE H H 11.754 0.003 . 361 38 38 PHE HA H 4.747 0.006 . 362 38 38 PHE HB2 H 4.037 0.002 . 363 38 38 PHE HB3 H 2.842 0.002 . 364 38 38 PHE HD1 H 7.353 0.001 . 365 38 38 PHE HD2 H 7.353 0.001 . 366 38 38 PHE HE1 H 7.574 0.001 . 367 38 38 PHE HE2 H 7.574 0.001 . 368 38 38 PHE HZ H 7.486 0.005 . 369 38 38 PHE C C 174.663 0.000 . 370 38 38 PHE CA C 59.345 0.059 . 371 38 38 PHE CB C 37.508 0.054 . 372 38 38 PHE CD1 C 132.525 0.091 . 373 38 38 PHE CD2 C 132.525 0.091 . 374 38 38 PHE CE1 C 131.549 0.097 . 375 38 38 PHE CE2 C 131.549 0.097 . 376 38 38 PHE CZ C 129.857 0.098 . 377 38 38 PHE N N 130.544 0.068 . 378 39 39 THR H H 7.393 0.005 . 379 39 39 THR HA H 4.836 0.002 . 380 39 39 THR HB H 4.633 0.002 . 381 39 39 THR HG2 H 1.236 0.001 . 382 39 39 THR CA C 59.210 0.049 . 383 39 39 THR CB C 71.545 0.071 . 384 39 39 THR CG2 C 21.738 0.075 . 385 39 39 THR N N 110.190 0.048 . 386 40 40 ALA H H 8.818 0.002 . 387 40 40 ALA HA H 4.325 0.001 . 388 40 40 ALA HB H 1.318 0.001 . 389 40 40 ALA C C 178.311 0.000 . 390 40 40 ALA CA C 53.262 0.032 . 391 40 40 ALA CB C 17.966 0.084 . 392 40 40 ALA N N 124.055 0.015 . 393 41 41 LEU H H 7.459 0.005 . 394 41 41 LEU HA H 4.024 0.001 . 395 41 41 LEU HB2 H 1.601 0.001 . 396 41 41 LEU HB3 H 1.513 0.001 . 397 41 41 LEU HG H 1.600 0.001 . 398 41 41 LEU HD1 H 0.919 0.002 . 399 41 41 LEU HD2 H 0.866 0.001 . 400 41 41 LEU C C 178.323 0.000 . 401 41 41 LEU CA C 57.177 0.048 . 402 41 41 LEU CB C 42.180 0.035 . 403 41 41 LEU CG C 27.183 0.045 . 404 41 41 LEU CD1 C 24.394 0.086 . 405 41 41 LEU CD2 C 24.239 0.107 . 406 41 41 LEU N N 115.923 0.044 . 407 42 42 ARG H H 7.026 0.005 . 408 42 42 ARG HA H 3.947 0.001 . 409 42 42 ARG HB2 H 1.415 0.005 . 410 42 42 ARG HB3 H 1.114 0.008 . 411 42 42 ARG HG2 H 1.269 0.002 . 412 42 42 ARG HG3 H 1.050 0.002 . 413 42 42 ARG HD2 H 3.153 0.001 . 414 42 42 ARG HD3 H 3.073 0.002 . 415 42 42 ARG C C 175.906 0.000 . 416 42 42 ARG CA C 57.180 0.033 . 417 42 42 ARG CB C 32.190 0.064 . 418 42 42 ARG CG C 27.510 0.076 . 419 42 42 ARG CD C 43.436 0.035 . 420 42 42 ARG N N 115.913 0.036 . 421 43 43 PHE H H 7.954 0.004 . 422 43 43 PHE HA H 5.094 0.002 . 423 43 43 PHE HB2 H 2.916 0.001 . 424 43 43 PHE HB3 H 2.798 0.001 . 425 43 43 PHE HD1 H 7.538 0.001 . 426 43 43 PHE HD2 H 7.538 0.001 . 427 43 43 PHE HE1 H 7.323 0.003 . 428 43 43 PHE HE2 H 7.323 0.003 . 429 43 43 PHE HZ H 7.279 0.001 . 430 43 43 PHE CA C 54.558 0.042 . 431 43 43 PHE CB C 39.160 0.084 . 432 43 43 PHE CD1 C 133.157 0.052 . 433 43 43 PHE CD2 C 133.157 0.052 . 434 43 43 PHE CE1 C 131.691 0.147 . 435 43 43 PHE CE2 C 131.691 0.147 . 436 43 43 PHE CZ C 129.171 0.062 . 437 43 43 PHE N N 117.597 0.042 . 438 44 44 PRO HA H 4.548 0.002 . 439 44 44 PRO HB2 H 2.467 0.003 . 440 44 44 PRO HB3 H 2.037 0.004 . 441 44 44 PRO HG2 H 2.109 0.001 . 442 44 44 PRO HG3 H 2.019 0.001 . 443 44 44 PRO HD2 H 3.903 0.002 . 444 44 44 PRO HD3 H 3.530 0.003 . 445 44 44 PRO C C 178.901 0.000 . 446 44 44 PRO CA C 64.973 0.061 . 447 44 44 PRO CB C 32.025 0.051 . 448 44 44 PRO CG C 27.335 0.048 . 449 44 44 PRO CD C 50.683 0.025 . 450 45 45 GLU H H 11.188 0.004 . 451 45 45 GLU HA H 4.484 0.006 . 452 45 45 GLU HB2 H 2.094 0.001 . 453 45 45 GLU HB3 H 2.042 0.001 . 454 45 45 GLU HG2 H 2.391 0.001 . 455 45 45 GLU HG3 H 1.709 0.001 . 456 45 45 GLU C C 177.478 0.000 . 457 45 45 GLU CA C 58.254 0.055 . 458 45 45 GLU CB C 27.341 0.054 . 459 45 45 GLU CG C 34.884 0.064 . 460 45 45 GLU N N 121.566 0.051 . 461 46 46 LEU H H 8.804 0.004 . 462 46 46 LEU HA H 3.977 0.002 . 463 46 46 LEU HB2 H 1.567 0.002 . 464 46 46 LEU HB3 H 1.290 0.004 . 465 46 46 LEU HG H 1.370 0.004 . 466 46 46 LEU HD1 H -0.961 0.001 . 467 46 46 LEU HD2 H 0.459 0.001 . 468 46 46 LEU C C 176.350 0.000 . 469 46 46 LEU CA C 54.209 0.046 . 470 46 46 LEU CB C 39.570 0.055 . 471 46 46 LEU CG C 26.042 0.046 . 472 46 46 LEU CD1 C 17.698 0.104 . 473 46 46 LEU CD2 C 26.061 0.053 . 474 46 46 LEU N N 121.308 0.069 . 475 47 47 ASN H H 7.785 0.004 . 476 47 47 ASN HA H 4.452 0.002 . 477 47 47 ASN HB2 H 2.934 0.001 . 478 47 47 ASN HB3 H 2.893 0.001 . 479 47 47 ASN HD21 H 7.780 0.005 . 480 47 47 ASN HD22 H 7.150 0.004 . 481 47 47 ASN CA C 54.474 0.030 . 482 47 47 ASN CB C 39.723 0.066 . 483 47 47 ASN N N 118.654 0.034 . 484 47 47 ASN ND2 N 113.440 0.125 . 485 48 48 GLY HA2 H 4.597 0.004 . 486 48 48 GLY HA3 H 3.755 0.002 . 487 48 48 GLY CA C 45.283 0.052 . 488 49 49 GLY H H 8.350 0.006 . 489 49 49 GLY HA2 H 3.970 0.002 . 490 49 49 GLY HA3 H 3.845 0.002 . 491 49 49 GLY C C 173.664 0.000 . 492 49 49 GLY CA C 46.557 0.050 . 493 49 49 GLY N N 109.058 0.030 . 494 50 50 HIS H H 6.571 0.004 . 495 50 50 HIS HA H 4.510 0.002 . 496 50 50 HIS HB2 H 2.559 0.003 . 497 50 50 HIS HB3 H 2.003 0.002 . 498 50 50 HIS HD2 H 7.224 0.001 . 499 50 50 HIS HE1 H 7.466 0.006 . 500 50 50 HIS C C 173.934 0.000 . 501 50 50 HIS CA C 54.187 0.040 . 502 50 50 HIS CB C 32.612 0.073 . 503 50 50 HIS CD2 C 119.067 0.072 . 504 50 50 HIS CE1 C 137.659 0.046 . 505 50 50 HIS N N 115.211 0.052 . 506 51 51 SER H H 7.991 0.004 . 507 51 51 SER HA H 4.563 0.002 . 508 51 51 SER HB2 H 3.656 0.006 . 509 51 51 SER HB3 H 3.411 0.074 . 510 51 51 SER C C 172.518 0.000 . 511 51 51 SER CA C 55.174 0.054 . 512 51 51 SER CB C 63.748 0.073 . 513 51 51 SER N N 116.758 0.042 . 514 52 52 TYR H H 10.311 0.003 . 515 52 52 TYR HA H 4.981 0.002 . 516 52 52 TYR HB2 H 3.137 0.002 . 517 52 52 TYR HB3 H 2.540 0.002 . 518 52 52 TYR HD1 H 6.376 0.007 . 519 52 52 TYR HD2 H 6.376 0.007 . 520 52 52 TYR HE1 H 6.738 0.005 . 521 52 52 TYR HE2 H 6.738 0.005 . 522 52 52 TYR C C 178.119 0.000 . 523 52 52 TYR CA C 54.381 0.072 . 524 52 52 TYR CB C 39.185 0.055 . 525 52 52 TYR CD1 C 132.318 0.134 . 526 52 52 TYR CD2 C 132.318 0.134 . 527 52 52 TYR CE1 C 118.163 0.068 . 528 52 52 TYR CE2 C 118.163 0.068 . 529 52 52 TYR N N 119.707 0.053 . 530 53 53 CYS H H 8.807 0.004 . 531 53 53 CYS HA H 4.494 0.002 . 532 53 53 CYS HB2 H 3.299 0.004 . 533 53 53 CYS HB3 H 2.372 0.005 . 534 53 53 CYS C C 174.782 0.000 . 535 53 53 CYS CA C 59.556 0.058 . 536 53 53 CYS CB C 49.018 0.074 . 537 53 53 CYS N N 119.016 0.046 . 538 54 54 ARG H H 8.887 0.004 . 539 54 54 ARG HA H 5.136 0.004 . 540 54 54 ARG HB2 H 1.739 0.003 . 541 54 54 ARG HB3 H 1.051 0.005 . 542 54 54 ARG HG2 H 1.893 0.004 . 543 54 54 ARG HG3 H 1.101 0.005 . 544 54 54 ARG HD2 H 3.912 0.003 . 545 54 54 ARG HD3 H 2.947 0.004 . 546 54 54 ARG HE H 7.112 0.006 . 547 54 54 ARG C C 173.396 0.000 . 548 54 54 ARG CA C 52.843 0.051 . 549 54 54 ARG CB C 36.637 0.069 . 550 54 54 ARG CG C 28.807 0.048 . 551 54 54 ARG CD C 43.650 0.044 . 552 54 54 ARG N N 124.561 0.060 . 553 54 54 ARG NE N 113.011 0.086 . 554 55 55 ASN H H 9.055 0.005 . 555 55 55 ASN HA H 5.344 0.001 . 556 55 55 ASN HB2 H 2.568 0.002 . 557 55 55 ASN HB3 H 1.944 0.002 . 558 55 55 ASN HD21 H 7.274 0.002 . 559 55 55 ASN HD22 H 7.144 0.004 . 560 55 55 ASN CA C 50.285 0.036 . 561 55 55 ASN CB C 38.027 0.065 . 562 55 55 ASN N N 115.764 0.051 . 563 55 55 ASN ND2 N 111.757 0.228 . 564 56 56 PRO HA H 4.202 0.002 . 565 56 56 PRO HB2 H 0.964 0.002 . 566 56 56 PRO HB3 H 0.733 0.003 . 567 56 56 PRO HG2 H 1.433 0.002 . 568 56 56 PRO HG3 H 0.537 0.006 . 569 56 56 PRO HD2 H 2.811 0.001 . 570 56 56 PRO HD3 H 2.215 0.008 . 571 56 56 PRO C C 177.992 0.000 . 572 56 56 PRO CA C 62.354 0.050 . 573 56 56 PRO CB C 30.679 0.022 . 574 56 56 PRO CG C 27.854 0.044 . 575 56 56 PRO CD C 49.450 0.032 . 576 57 57 GLY H H 9.264 0.005 . 577 57 57 GLY HA2 H 4.062 0.001 . 578 57 57 GLY HA3 H 4.022 0.002 . 579 57 57 GLY C C 175.539 0.000 . 580 57 57 GLY CA C 46.081 0.041 . 581 57 57 GLY N N 111.647 0.039 . 582 58 58 ASN H H 8.613 0.005 . 583 58 58 ASN HA H 4.322 0.001 . 584 58 58 ASN HB2 H 3.427 0.001 . 585 58 58 ASN HB3 H 2.408 0.001 . 586 58 58 ASN HD21 H 7.409 0.002 . 587 58 58 ASN HD22 H 6.635 0.002 . 588 58 58 ASN C C 175.445 0.000 . 589 58 58 ASN CA C 53.168 0.037 . 590 58 58 ASN CB C 37.822 0.046 . 591 58 58 ASN N N 118.195 0.042 . 592 58 58 ASN ND2 N 108.375 0.197 . 593 59 59 GLN H H 6.966 0.004 . 594 59 59 GLN HA H 4.022 0.001 . 595 59 59 GLN HB2 H 2.195 0.003 . 596 59 59 GLN HB3 H 2.050 0.004 . 597 59 59 GLN HG2 H 2.482 0.001 . 598 59 59 GLN HG3 H 2.482 0.001 . 599 59 59 GLN HE21 H 7.494 0.002 . 600 59 59 GLN HE22 H 6.979 0.001 . 601 59 59 GLN C C 176.843 0.000 . 602 59 59 GLN CA C 57.981 0.031 . 603 59 59 GLN CB C 30.023 0.072 . 604 59 59 GLN CG C 34.157 0.050 . 605 59 59 GLN N N 115.705 0.053 . 606 59 59 GLN NE2 N 112.095 0.180 . 607 60 60 LYS H H 8.346 0.005 . 608 60 60 LYS HA H 4.691 0.001 . 609 60 60 LYS HB2 H 1.736 0.004 . 610 60 60 LYS HB3 H 1.619 0.004 . 611 60 60 LYS HG2 H 0.717 0.002 . 612 60 60 LYS HG3 H -0.021 0.002 . 613 60 60 LYS HD2 H 1.009 0.005 . 614 60 60 LYS HD3 H 0.416 0.002 . 615 60 60 LYS HE2 H 1.879 0.002 . 616 60 60 LYS HE3 H 1.387 0.002 . 617 60 60 LYS C C 176.430 0.000 . 618 60 60 LYS CA C 54.107 0.034 . 619 60 60 LYS CB C 35.570 0.074 . 620 60 60 LYS CG C 25.349 0.096 . 621 60 60 LYS CD C 28.371 0.029 . 622 60 60 LYS CE C 41.996 0.041 . 623 60 60 LYS N N 116.423 0.043 . 624 61 61 GLU H H 9.407 0.007 . 625 61 61 GLU HA H 4.207 0.001 . 626 61 61 GLU HB2 H 2.129 0.003 . 627 61 61 GLU HB3 H 2.042 0.001 . 628 61 61 GLU HG2 H 2.242 0.001 . 629 61 61 GLU HG3 H 2.169 0.002 . 630 61 61 GLU C C 173.179 0.000 . 631 61 61 GLU CA C 57.100 0.037 . 632 61 61 GLU CB C 29.891 0.087 . 633 61 61 GLU CG C 36.142 0.057 . 634 61 61 GLU N N 119.130 0.036 . 635 62 62 ALA H H 7.549 0.004 . 636 62 62 ALA HA H 4.132 0.001 . 637 62 62 ALA HB H 1.096 0.000 . 638 62 62 ALA CA C 50.498 0.025 . 639 62 62 ALA CB C 19.993 0.050 . 640 62 62 ALA N N 121.412 0.051 . 641 63 63 PRO HA H 3.993 0.002 . 642 63 63 PRO HB2 H 1.531 0.004 . 643 63 63 PRO HB3 H 1.195 0.003 . 644 63 63 PRO HG2 H 1.645 0.006 . 645 63 63 PRO HG3 H 0.933 0.002 . 646 63 63 PRO HD2 H 2.434 0.005 . 647 63 63 PRO HD3 H 2.318 0.002 . 648 63 63 PRO C C 174.400 0.000 . 649 63 63 PRO CA C 63.213 0.051 . 650 63 63 PRO CB C 32.017 0.066 . 651 63 63 PRO CG C 28.198 0.087 . 652 63 63 PRO CD C 48.811 0.035 . 653 64 64 TRP H H 9.356 0.004 . 654 64 64 TRP HA H 5.348 0.001 . 655 64 64 TRP HB2 H 3.113 0.002 . 656 64 64 TRP HB3 H 2.987 0.002 . 657 64 64 TRP HD1 H 7.816 0.002 . 658 64 64 TRP HE1 H 9.850 0.000 . 659 64 64 TRP HE3 H 6.668 0.000 . 660 64 64 TRP HZ2 H 6.634 0.000 . 661 64 64 TRP C C 172.666 0.000 . 662 64 64 TRP CA C 56.347 0.048 . 663 64 64 TRP CB C 33.456 0.026 . 664 64 64 TRP CD1 C 131.313 0.105 . 665 64 64 TRP CE3 C 119.716 0.048 . 666 64 64 TRP CZ2 C 113.029 0.049 . 667 64 64 TRP N N 122.653 0.061 . 668 64 64 TRP NE1 N 129.266 0.013 . 669 65 65 CYS H H 8.124 0.003 . 670 65 65 CYS HA H 4.047 0.006 . 671 65 65 CYS HB2 H 3.291 0.005 . 672 65 65 CYS HB3 H 2.849 0.001 . 673 65 65 CYS C C 175.146 0.000 . 674 65 65 CYS CA C 55.392 0.058 . 675 65 65 CYS CB C 42.035 0.044 . 676 65 65 CYS N N 108.657 0.057 . 677 66 66 PHE H H 7.750 0.008 . 678 66 66 PHE HA H 5.265 0.002 . 679 66 66 PHE HB2 H 2.994 0.001 . 680 66 66 PHE HB3 H 2.382 0.001 . 681 66 66 PHE HD1 H 6.858 0.001 . 682 66 66 PHE HD2 H 6.858 0.001 . 683 66 66 PHE HE1 H 7.136 0.001 . 684 66 66 PHE HE2 H 7.136 0.001 . 685 66 66 PHE HZ H 7.669 0.002 . 686 66 66 PHE C C 176.413 0.000 . 687 66 66 PHE CA C 59.009 0.058 . 688 66 66 PHE CB C 38.374 0.026 . 689 66 66 PHE CD1 C 131.533 0.033 . 690 66 66 PHE CD2 C 131.533 0.033 . 691 66 66 PHE CE1 C 130.651 0.060 . 692 66 66 PHE CE2 C 130.651 0.060 . 693 66 66 PHE CZ C 129.107 0.054 . 694 67 67 THR H H 7.951 0.004 . 695 67 67 THR HA H 5.533 0.001 . 696 67 67 THR HB H 4.326 0.001 . 697 67 67 THR HG2 H 0.972 0.001 . 698 67 67 THR C C 173.386 0.000 . 699 67 67 THR CA C 60.587 0.056 . 700 67 67 THR CB C 71.131 0.089 . 701 67 67 THR CG2 C 21.464 0.181 . 702 67 67 THR N N 110.979 0.049 . 703 68 68 LEU H H 8.223 0.004 . 704 68 68 LEU HA H 4.047 0.001 . 705 68 68 LEU HB2 H 1.688 0.001 . 706 68 68 LEU HB3 H 1.649 0.002 . 707 68 68 LEU HG H 1.461 0.003 . 708 68 68 LEU HD1 H 0.914 0.001 . 709 68 68 LEU HD2 H 0.995 0.002 . 710 68 68 LEU C C 176.755 0.000 . 711 68 68 LEU CA C 55.116 0.041 . 712 68 68 LEU CB C 41.860 0.033 . 713 68 68 LEU CG C 26.387 0.100 . 714 68 68 LEU CD1 C 26.100 0.106 . 715 68 68 LEU CD2 C 23.344 0.081 . 716 68 68 LEU N N 113.978 0.049 . 717 69 69 ASP H H 8.650 0.005 . 718 69 69 ASP HA H 4.662 0.003 . 719 69 69 ASP HB2 H 3.198 0.001 . 720 69 69 ASP HB3 H 2.616 0.001 . 721 69 69 ASP C C 177.892 0.000 . 722 69 69 ASP CA C 52.901 0.039 . 723 69 69 ASP CB C 42.263 0.045 . 724 69 69 ASP N N 121.311 0.053 . 725 70 70 GLU H H 9.545 0.028 . 726 70 70 GLU HA H 3.687 0.001 . 727 70 70 GLU HB2 H 1.998 0.001 . 728 70 70 GLU HB3 H 1.940 0.001 . 729 70 70 GLU HG2 H 2.257 0.001 . 730 70 70 GLU HG3 H 2.198 0.001 . 731 70 70 GLU C C 176.114 0.000 . 732 70 70 GLU CA C 59.116 0.032 . 733 70 70 GLU CB C 28.987 0.071 . 734 70 70 GLU CG C 35.575 0.080 . 735 70 70 GLU N N 129.173 0.065 . 736 71 71 ASN H H 8.834 0.008 . 737 71 71 ASN HA H 4.962 0.002 . 738 71 71 ASN HB2 H 2.994 0.001 . 739 71 71 ASN HB3 H 2.740 0.002 . 740 71 71 ASN HD21 H 7.880 0.002 . 741 71 71 ASN HD22 H 7.083 0.002 . 742 71 71 ASN C C 174.275 0.000 . 743 71 71 ASN CA C 53.088 0.058 . 744 71 71 ASN CB C 39.737 0.066 . 745 71 71 ASN N N 115.495 0.056 . 746 71 71 ASN ND2 N 115.160 0.190 . 747 72 72 PHE H H 7.991 0.003 . 748 72 72 PHE HA H 4.549 0.005 . 749 72 72 PHE HB2 H 3.300 0.001 . 750 72 72 PHE HB3 H 2.308 0.002 . 751 72 72 PHE HD1 H 6.950 0.001 . 752 72 72 PHE HD2 H 6.950 0.001 . 753 72 72 PHE HE1 H 7.352 0.000 . 754 72 72 PHE HE2 H 7.352 0.000 . 755 72 72 PHE HZ H 7.278 0.003 . 756 72 72 PHE C C 173.508 0.000 . 757 72 72 PHE CA C 57.290 0.037 . 758 72 72 PHE CB C 41.182 0.050 . 759 72 72 PHE CD1 C 130.727 0.066 . 760 72 72 PHE CD2 C 130.727 0.066 . 761 72 72 PHE CE1 C 131.684 0.049 . 762 72 72 PHE CE2 C 131.684 0.049 . 763 72 72 PHE CZ C 129.711 0.079 . 764 72 72 PHE N N 125.753 0.059 . 765 73 73 LYS H H 8.460 0.005 . 766 73 73 LYS HA H 2.449 0.003 . 767 73 73 LYS HB2 H 1.669 0.002 . 768 73 73 LYS HB3 H 1.563 0.005 . 769 73 73 LYS HG2 H 1.344 0.002 . 770 73 73 LYS HG3 H 1.150 0.002 . 771 73 73 LYS HD2 H 1.779 0.002 . 772 73 73 LYS HD3 H 1.779 0.002 . 773 73 73 LYS HE2 H 3.146 0.001 . 774 73 73 LYS HE3 H 3.053 0.003 . 775 73 73 LYS C C 175.018 0.000 . 776 73 73 LYS CA C 60.622 0.054 . 777 73 73 LYS CB C 32.407 0.026 . 778 73 73 LYS CG C 24.722 0.037 . 779 73 73 LYS CD C 29.410 0.069 . 780 73 73 LYS CE C 42.122 0.040 . 781 73 73 LYS N N 127.217 0.057 . 782 74 74 SER H H 7.449 0.005 . 783 74 74 SER HA H 5.262 0.002 . 784 74 74 SER HB2 H 3.433 0.001 . 785 74 74 SER HB3 H 3.433 0.001 . 786 74 74 SER C C 172.015 0.000 . 787 74 74 SER CA C 56.610 0.041 . 788 74 74 SER CB C 67.092 0.039 . 789 74 74 SER N N 104.678 0.066 . 790 75 75 ASP H H 8.345 0.004 . 791 75 75 ASP HA H 5.006 0.002 . 792 75 75 ASP HB2 H 2.663 0.002 . 793 75 75 ASP HB3 H 2.435 0.001 . 794 75 75 ASP C C 174.652 0.000 . 795 75 75 ASP CA C 52.592 0.078 . 796 75 75 ASP CB C 45.712 0.048 . 797 75 75 ASP N N 115.965 0.048 . 798 76 76 LEU H H 7.804 0.003 . 799 76 76 LEU HA H 4.465 0.002 . 800 76 76 LEU HB2 H 1.554 0.001 . 801 76 76 LEU HB3 H 1.554 0.001 . 802 76 76 LEU HG H 1.830 0.001 . 803 76 76 LEU HD1 H 0.887 0.001 . 804 76 76 LEU HD2 H 0.811 0.001 . 805 76 76 LEU C C 177.419 0.000 . 806 76 76 LEU CA C 54.740 0.048 . 807 76 76 LEU CB C 43.015 0.064 . 808 76 76 LEU CG C 27.290 0.072 . 809 76 76 LEU CD1 C 25.629 0.120 . 810 76 76 LEU CD2 C 23.544 0.075 . 811 76 76 LEU N N 120.152 0.050 . 812 77 77 CYS H H 8.662 0.028 . 813 77 77 CYS HA H 4.724 0.003 . 814 77 77 CYS HB2 H 3.054 0.003 . 815 77 77 CYS HB3 H 2.802 0.003 . 816 77 77 CYS C C 173.645 0.000 . 817 77 77 CYS CA C 56.074 0.035 . 818 77 77 CYS CB C 46.776 0.044 . 819 77 77 CYS N N 117.745 0.040 . 820 78 78 ASP H H 8.797 0.003 . 821 78 78 ASP HA H 4.610 0.004 . 822 78 78 ASP HB2 H 2.827 0.002 . 823 78 78 ASP HB3 H 1.915 0.001 . 824 78 78 ASP C C 172.776 0.000 . 825 78 78 ASP CA C 53.143 0.045 . 826 78 78 ASP CB C 39.655 0.061 . 827 78 78 ASP N N 123.332 0.057 . 828 79 79 ILE H H 7.262 0.006 . 829 79 79 ILE HA H 4.479 0.002 . 830 79 79 ILE HB H 1.369 0.002 . 831 79 79 ILE HG12 H 1.097 0.002 . 832 79 79 ILE HG13 H 0.877 0.004 . 833 79 79 ILE HG2 H 0.942 0.002 . 834 79 79 ILE HD1 H 0.221 0.001 . 835 79 79 ILE CA C 57.385 0.086 . 836 79 79 ILE CB C 43.220 0.034 . 837 79 79 ILE CG1 C 27.750 0.067 . 838 79 79 ILE CG2 C 18.071 0.100 . 839 79 79 ILE CD1 C 15.526 0.071 . 840 79 79 ILE N N 124.191 0.073 . 841 80 80 PRO HA H 4.556 0.003 . 842 80 80 PRO HB2 H 2.231 0.002 . 843 80 80 PRO HB3 H 1.792 0.002 . 844 80 80 PRO HG2 H 2.034 0.001 . 845 80 80 PRO HG3 H 1.981 0.002 . 846 80 80 PRO HD2 H 3.841 0.002 . 847 80 80 PRO HD3 H 3.796 0.001 . 848 80 80 PRO C C 176.153 0.000 . 849 80 80 PRO CA C 62.466 0.025 . 850 80 80 PRO CB C 32.239 0.074 . 851 80 80 PRO CG C 27.377 0.093 . 852 80 80 PRO CD C 50.880 0.049 . 853 81 81 ALA H H 8.334 0.004 . 854 81 81 ALA HA H 3.665 0.007 . 855 81 81 ALA HB H 1.162 0.001 . 856 81 81 ALA C C 180.034 0.026 . 857 81 81 ALA CA C 50.923 0.041 . 858 81 81 ALA CB C 18.581 0.036 . 859 81 81 ALA N N 124.244 0.061 . 860 82 82 CYS H H 8.925 0.003 . 861 82 82 CYS HA H 4.421 0.005 . 862 82 82 CYS HB2 H 3.210 0.004 . 863 82 82 CYS HB3 H 2.645 0.002 . 864 82 82 CYS C C 175.242 0.000 . 865 82 82 CYS CA C 54.946 0.043 . 866 82 82 CYS CB C 39.497 0.073 . 867 82 82 CYS N N 122.413 0.087 . 868 83 83 ASP H H 8.586 0.008 . 869 83 83 ASP HA H 4.624 0.003 . 870 83 83 ASP HB2 H 2.706 0.003 . 871 83 83 ASP HB3 H 2.632 0.002 . 872 83 83 ASP C C 175.056 0.000 . 873 83 83 ASP CA C 54.411 0.093 . 874 83 83 ASP CB C 41.114 0.080 . 875 83 83 ASP N N 121.141 0.058 . stop_ save_