data_25453 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N assignment of the C-terminal domain of human galectin 8 ; _BMRB_accession_number 25453 _BMRB_flat_file_name bmr25453.str _Entry_type original _Submission_date 2015-01-26 _Accession_date 2015-01-26 _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 Hsu 'Shang-Te Danny' Danny . 2 Liu 'Chun-Hao Gerard' . . 3 Chien 'Chih-Ta Henry' . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 659 "13C chemical shifts" 537 "15N chemical shifts" 129 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-02-11 update BMRB 'update entry citation' 2015-08-13 original author 'original release' stop_ _Original_release_date 2015-08-13 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR assignments of the C-terminal domain of human galectin-8 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26126590 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Liu 'Chun-Hao Gerard' . . 2 Chien 'Chih-Ta Henry' . . 3 Lin Chun-Hung . . 4 Hsu 'Shang-Te Danny' . . stop_ _Journal_abbreviation 'Biomol. NMR Assign.' _Journal_volume 9 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 427 _Page_last 430 _Year 2015 _Details . loop_ _Keyword 'C-terminal domain' 'Carbohydrate binding' Galectin-8 NMR stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Human galectin-8' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Human galectin-8' $G8C stop_ _System_molecular_weight 15394.6 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_G8C _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common G8C _Molecular_mass 17590.0 _Mol_thiol_state 'free and disulfide bound' loop_ _Biological_function 'cell-matrix interaction, malignant transformation, and cell adhesion' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 155 _Mol_residue_sequence ; MGSSHHHHHHSSGLVPRGSH MRLPFAARLNTPMGPGRTVV VKGEVNANAKSFNVDLLAGK SKDIALHLNPRLNIKAFVRN SFLQESWGEEERNITSFPFS PGMYFEMIIYCDVREFKVAV NGVHSLEYKHRFKELSSIDT LEINGDIHLLEVRSW ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -19 MET 2 -18 GLY 3 -17 SER 4 -16 SER 5 -15 HIS 6 -14 HIS 7 -13 HIS 8 -12 HIS 9 -11 HIS 10 -10 HIS 11 -9 SER 12 -8 SER 13 -7 GLY 14 -6 LEU 15 -5 VAL 16 -4 PRO 17 -3 ARG 18 -2 GLY 19 -1 SER 20 0 HIS 21 1 MET 22 2 ARG 23 3 LEU 24 4 PRO 25 5 PHE 26 6 ALA 27 7 ALA 28 8 ARG 29 9 LEU 30 10 ASN 31 11 THR 32 12 PRO 33 13 MET 34 14 GLY 35 15 PRO 36 16 GLY 37 17 ARG 38 18 THR 39 19 VAL 40 20 VAL 41 21 VAL 42 22 LYS 43 23 GLY 44 24 GLU 45 25 VAL 46 26 ASN 47 27 ALA 48 28 ASN 49 29 ALA 50 30 LYS 51 31 SER 52 32 PHE 53 33 ASN 54 34 VAL 55 35 ASP 56 36 LEU 57 37 LEU 58 38 ALA 59 39 GLY 60 40 LYS 61 41 SER 62 42 LYS 63 43 ASP 64 44 ILE 65 45 ALA 66 46 LEU 67 47 HIS 68 48 LEU 69 49 ASN 70 50 PRO 71 51 ARG 72 52 LEU 73 53 ASN 74 54 ILE 75 55 LYS 76 56 ALA 77 57 PHE 78 58 VAL 79 59 ARG 80 60 ASN 81 61 SER 82 62 PHE 83 63 LEU 84 64 GLN 85 65 GLU 86 66 SER 87 67 TRP 88 68 GLY 89 69 GLU 90 70 GLU 91 71 GLU 92 72 ARG 93 73 ASN 94 74 ILE 95 75 THR 96 76 SER 97 77 PHE 98 78 PRO 99 79 PHE 100 80 SER 101 81 PRO 102 82 GLY 103 83 MET 104 84 TYR 105 85 PHE 106 86 GLU 107 87 MET 108 88 ILE 109 89 ILE 110 90 TYR 111 91 CYS 112 92 ASP 113 93 VAL 114 94 ARG 115 95 GLU 116 96 PHE 117 97 LYS 118 98 VAL 119 99 ALA 120 100 VAL 121 101 ASN 122 102 GLY 123 103 VAL 124 104 HIS 125 105 SER 126 106 LEU 127 107 GLU 128 108 TYR 129 109 LYS 130 110 HIS 131 111 ARG 132 112 PHE 133 113 LYS 134 114 GLU 135 115 LEU 136 116 SER 137 117 SER 138 118 ILE 139 119 ASP 140 120 THR 141 121 LEU 142 122 GLU 143 123 ILE 144 124 ASN 145 125 GLY 146 126 ASP 147 127 ILE 148 128 HIS 149 129 LEU 150 130 LEU 151 131 GLU 152 132 VAL 153 133 ARG 154 134 SER 155 135 TRP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 2YRO 2YRO_A . . . . . EMBL X91790.1 'Galectin-8 [Homo sapiens]' . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $G8C 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 _Variant _Vector_name $G8C 'recombinant technology' . Escherichia coli BL21 DE3 pET15b 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 $G8C 100 uM '[U-98% 13C; U-98% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' 'phosphate buffer' 0.01 M 'natural abundance' 'potassium chloride' 0.0027 M 'natural abundance' 'sodium chloride' 0.137 M 'natural abundance' NaN3 0.02 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard 'University of California, San Francisco' . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ 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_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 850 _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_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_C(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_HCACO_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details '0.01 M phosphate buffer, 0.0027 M potassium chloride and 0.137 M sodium chloride, pH 7.4, 298K, 0.02% NaN3' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.1715 . M pH 7.4 . 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 water C 13 protons ppm 4.753 internal indirect . . . 0.251449530 water H 1 protons ppm 4.753 internal direct . . . 1 water N 15 protons ppm 4.753 internal 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 HNCACB' '3D CBCA(CO)NH' '3D H(CCO)NH' '3D HBHA(CO)NH' '3D HNCO' '2D 1H-13C HSQC' '3D HCCH-TOCSY' '3D C(CO)NH' '2D 1H-13C HSQC aromatic' '3D HCACO' 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 'Human galectin-8' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 21 MET H H 8.377 0.003 1 2 1 21 MET HA H 4.481 0.006 1 3 1 21 MET HB2 H 2.316 0.005 2 4 1 21 MET HB3 H 1.784 0.000 2 5 1 21 MET HG2 H 1.796 0.000 2 6 1 21 MET HG3 H 1.979 0.000 2 7 1 21 MET C C 175.101 0.000 1 8 1 21 MET CA C 55.184 0.176 1 9 1 21 MET CB C 32.204 0.691 1 10 1 21 MET N N 120.472 0.022 1 11 2 22 ARG H H 8.140 0.007 1 12 2 22 ARG HA H 4.319 0.008 1 13 2 22 ARG HB2 H 1.852 0.008 2 14 2 22 ARG HB3 H 1.818 0.000 2 15 2 22 ARG HG2 H 1.701 0.016 2 16 2 22 ARG HD2 H 3.234 0.000 2 17 2 22 ARG HD3 H 3.220 0.014 2 18 2 22 ARG C C 174.762 0.009 1 19 2 22 ARG CA C 56.356 0.061 1 20 2 22 ARG CB C 31.303 0.033 1 21 2 22 ARG CG C 27.323 0.031 1 22 2 22 ARG CD C 43.395 0.042 1 23 2 22 ARG N N 121.922 0.085 1 24 3 23 LEU H H 8.251 0.007 1 25 3 23 LEU HA H 4.445 0.000 1 26 3 23 LEU HB2 H 1.803 0.212 2 27 3 23 LEU HB3 H 1.543 0.020 2 28 3 23 LEU HD1 H 0.833 0.000 2 29 3 23 LEU C C 174.528 0.000 1 30 3 23 LEU CA C 52.438 0.000 1 31 3 23 LEU CB C 42.861 0.653 1 32 3 23 LEU CD1 C 25.128 0.000 2 33 3 23 LEU N N 121.354 0.067 1 34 4 24 PRO HA H 4.584 0.011 1 35 4 24 PRO HB2 H 2.433 0.015 2 36 4 24 PRO HB3 H 2.145 0.016 2 37 4 24 PRO HG2 H 1.964 0.000 2 38 4 24 PRO HG3 H 1.972 0.000 2 39 4 24 PRO C C 175.102 0.064 1 40 4 24 PRO CA C 62.966 0.069 1 41 4 24 PRO CB C 34.433 0.015 1 42 4 24 PRO CG C 25.234 0.033 1 43 4 24 PRO CD C 50.890 0.000 1 44 5 25 PHE H H 9.106 0.006 1 45 5 25 PHE HA H 4.955 0.009 1 46 5 25 PHE HB2 H 3.184 0.010 2 47 5 25 PHE HB3 H 2.902 0.004 2 48 5 25 PHE C C 173.868 0.036 1 49 5 25 PHE CA C 42.169 23.538 1 50 5 25 PHE CB C 42.506 0.076 1 51 5 25 PHE N N 125.899 0.032 1 52 6 26 ALA H H 7.855 0.008 1 53 6 26 ALA HA H 5.291 0.009 1 54 6 26 ALA HB H 1.203 0.018 1 55 6 26 ALA C C 175.389 0.052 1 56 6 26 ALA CA C 41.722 18.221 1 57 6 26 ALA CB C 22.097 0.037 1 58 6 26 ALA N N 131.071 0.087 1 59 7 27 ALA H H 8.877 0.010 1 60 7 27 ALA HA H 4.509 0.009 1 61 7 27 ALA HB H 1.167 0.009 1 62 7 27 ALA C C 175.315 0.019 1 63 7 27 ALA CA C 51.153 0.031 1 64 7 27 ALA CB C 23.972 0.023 1 65 7 27 ALA N N 122.019 0.052 1 66 8 28 ARG H H 8.182 0.007 1 67 8 28 ARG HA H 4.867 0.009 1 68 8 28 ARG HB2 H 1.772 0.042 2 69 8 28 ARG HB3 H 1.694 0.007 2 70 8 28 ARG HG2 H 2.145 0.000 2 71 8 28 ARG HG3 H 2.305 0.000 2 72 8 28 ARG HD2 H 3.209 0.000 2 73 8 28 ARG HD3 H 2.650 0.000 2 74 8 28 ARG C C 177.097 0.060 1 75 8 28 ARG CA C 54.829 0.056 1 76 8 28 ARG CB C 30.788 0.019 1 77 8 28 ARG CG C 27.218 0.000 1 78 8 28 ARG CD C 43.020 0.000 1 79 8 28 ARG N N 121.060 0.035 1 80 9 29 LEU H H 8.621 0.007 1 81 9 29 LEU HA H 4.245 0.000 1 82 9 29 LEU HB2 H 1.768 0.000 2 83 9 29 LEU HB3 H 1.554 0.000 2 84 9 29 LEU HD1 H 0.826 0.000 2 85 9 29 LEU CA C 55.293 0.000 1 86 9 29 LEU CB C 42.343 0.000 1 87 9 29 LEU CD1 C 22.860 0.000 2 88 9 29 LEU N N 125.850 0.039 1 89 10 30 ASN HA H 4.429 0.004 1 90 10 30 ASN HB2 H 2.843 0.004 2 91 10 30 ASN HB3 H 2.698 0.000 2 92 10 30 ASN C C 175.269 0.055 1 93 10 30 ASN CA C 55.639 0.113 1 94 10 30 ASN CB C 38.474 0.017 1 95 11 31 THR H H 7.444 0.008 1 96 11 31 THR HA H 4.724 0.000 1 97 11 31 THR HB H 3.970 0.003 1 98 11 31 THR C C 173.120 1.684 1 99 11 31 THR CA C 58.617 0.000 1 100 11 31 THR CB C 70.812 0.036 1 101 11 31 THR N N 112.062 0.035 1 102 12 32 PRO HA H 4.544 0.009 1 103 12 32 PRO HB2 H 1.974 0.016 2 104 12 32 PRO HB3 H 2.354 0.010 2 105 12 32 PRO HG3 H 2.022 0.000 2 106 12 32 PRO C C 176.921 0.046 1 107 12 32 PRO CA C 62.706 0.040 1 108 12 32 PRO CB C 32.919 0.017 1 109 12 32 PRO CG C 27.602 0.024 1 110 12 32 PRO CD C 50.854 0.000 1 111 13 33 MET H H 8.133 0.006 1 112 13 33 MET HA H 4.351 0.008 1 113 13 33 MET HB2 H 2.228 0.009 2 114 13 33 MET HB3 H 2.406 0.000 2 115 13 33 MET HG2 H 2.459 0.000 2 116 13 33 MET HG3 H 2.583 0.000 2 117 13 33 MET C C 173.032 0.020 1 118 13 33 MET CA C 54.737 0.065 1 119 13 33 MET CB C 32.482 0.059 1 120 13 33 MET CG C 33.806 0.000 1 121 13 33 MET N N 119.134 0.029 1 122 14 34 GLY H H 6.654 0.006 1 123 14 34 GLY HA2 H 3.984 0.032 2 124 14 34 GLY HA3 H 3.593 0.000 2 125 14 34 GLY C C 168.903 0.000 1 126 14 34 GLY CA C 44.763 0.763 1 127 14 34 GLY N N 104.844 0.037 1 128 15 35 PRO HA H 4.091 0.018 1 129 15 35 PRO HB2 H 1.992 0.005 2 130 15 35 PRO HB3 H 2.020 0.000 2 131 15 35 PRO HG2 H 2.186 0.005 2 132 15 35 PRO HG3 H 1.635 0.000 2 133 15 35 PRO HD2 H 3.426 0.017 2 134 15 35 PRO HD3 H 4.003 0.000 2 135 15 35 PRO C C 177.768 0.044 1 136 15 35 PRO CA C 63.402 0.028 1 137 15 35 PRO CB C 31.246 0.045 1 138 15 35 PRO CG C 28.427 0.003 1 139 15 35 PRO CD C 49.258 0.007 1 140 16 36 GLY H H 9.022 0.006 1 141 16 36 GLY HA2 H 4.433 0.010 2 142 16 36 GLY HA3 H 3.900 0.012 2 143 16 36 GLY C C 174.825 0.065 1 144 16 36 GLY CA C 44.614 0.025 1 145 16 36 GLY N N 113.011 0.051 1 146 17 37 ARG H H 7.662 0.008 1 147 17 37 ARG HA H 4.663 0.014 1 148 17 37 ARG HB2 H 2.199 0.010 2 149 17 37 ARG HB3 H 1.802 0.000 2 150 17 37 ARG HG2 H 1.503 0.000 2 151 17 37 ARG HG3 H 1.827 0.000 2 152 17 37 ARG C C 174.608 0.026 1 153 17 37 ARG CA C 55.198 0.114 1 154 17 37 ARG CB C 31.262 0.005 1 155 17 37 ARG CG C 27.192 0.000 1 156 17 37 ARG CD C 42.895 0.000 1 157 17 37 ARG N N 121.883 0.037 1 158 18 38 THR H H 8.556 0.006 1 159 18 38 THR HA H 5.047 0.006 1 160 18 38 THR HB H 3.081 0.863 1 161 18 38 THR HG2 H 0.706 0.000 1 162 18 38 THR C C 173.046 0.045 1 163 18 38 THR CA C 62.090 0.049 1 164 18 38 THR CB C 71.225 0.205 1 165 18 38 THR CG2 C 21.408 0.000 1 166 18 38 THR N N 117.425 0.035 1 167 19 39 VAL H H 9.043 0.007 1 168 19 39 VAL HA H 4.654 0.015 1 169 19 39 VAL HB H 1.903 0.010 1 170 19 39 VAL HG2 H 0.898 0.000 2 171 19 39 VAL C C 173.552 0.040 1 172 19 39 VAL CA C 61.133 0.061 1 173 19 39 VAL CB C 35.537 0.078 1 174 19 39 VAL CG2 C 21.703 0.000 2 175 19 39 VAL N N 125.367 0.043 1 176 20 40 VAL H H 9.290 0.005 1 177 20 40 VAL HA H 5.150 0.009 1 178 20 40 VAL HB H 1.932 0.010 1 179 20 40 VAL HG1 H 0.979 0.000 2 180 20 40 VAL HG2 H 0.990 0.000 2 181 20 40 VAL C C 174.081 0.039 1 182 20 40 VAL CA C 60.537 0.090 1 183 20 40 VAL CB C 35.182 0.063 1 184 20 40 VAL CG2 C 22.712 0.030 2 185 20 40 VAL N N 126.513 0.027 1 186 21 41 VAL H H 9.026 0.010 1 187 21 41 VAL HA H 4.534 0.009 1 188 21 41 VAL HB H 2.048 0.008 1 189 21 41 VAL HG1 H 0.950 0.000 2 190 21 41 VAL HG2 H 0.778 0.017 2 191 21 41 VAL C C 174.199 0.037 1 192 21 41 VAL CA C 61.139 0.056 1 193 21 41 VAL CB C 35.382 0.069 1 194 21 41 VAL CG2 C 21.084 0.002 2 195 21 41 VAL N N 125.472 0.038 1 196 22 42 LYS H H 8.874 0.033 1 197 22 42 LYS HA H 5.056 0.007 1 198 22 42 LYS HB2 H 1.782 0.016 2 199 22 42 LYS HB3 H 1.593 0.000 2 200 22 42 LYS HG2 H 1.175 0.000 2 201 22 42 LYS HG3 H 1.258 0.030 2 202 22 42 LYS C C 175.798 0.038 1 203 22 42 LYS CA C 53.641 0.042 1 204 22 42 LYS CB C 34.958 0.046 1 205 22 42 LYS CG C 25.956 0.025 1 206 22 42 LYS CD C 29.339 0.000 1 207 22 42 LYS CE C 42.090 0.000 1 208 22 42 LYS N N 125.250 0.063 1 209 23 43 GLY H H 7.552 0.007 1 210 23 43 GLY HA2 H 4.119 0.009 2 211 23 43 GLY HA3 H 3.227 0.012 2 212 23 43 GLY C C 168.574 0.032 1 213 23 43 GLY CA C 45.770 0.021 1 214 23 43 GLY N N 109.764 0.063 1 215 24 44 GLU H H 8.672 0.010 1 216 24 44 GLU HA H 5.062 0.011 1 217 24 44 GLU HB2 H 1.842 0.010 2 218 24 44 GLU HG3 H 2.048 0.008 2 219 24 44 GLU C C 176.205 0.000 1 220 24 44 GLU CA C 54.133 0.026 1 221 24 44 GLU CB C 33.642 0.016 1 222 24 44 GLU CG C 36.776 0.020 1 223 24 44 GLU N N 116.871 0.033 1 224 25 45 VAL H H 8.582 0.006 1 225 25 45 VAL HA H 3.784 0.009 1 226 25 45 VAL HB H 2.368 0.028 1 227 25 45 VAL HG1 H 0.993 0.000 2 228 25 45 VAL HG2 H 0.985 0.000 2 229 25 45 VAL C C 176.581 0.097 1 230 25 45 VAL CA C 63.233 0.072 1 231 25 45 VAL CB C 31.719 0.064 1 232 25 45 VAL CG1 C 23.513 0.000 2 233 25 45 VAL N N 125.601 0.038 1 234 26 46 ASN H H 8.322 0.012 1 235 26 46 ASN HA H 4.474 0.000 1 236 26 46 ASN HB2 H 2.867 0.000 2 237 26 46 ASN HD21 H 7.555 0.000 2 238 26 46 ASN HD22 H 6.493 0.000 2 239 26 46 ASN C C 177.132 0.000 1 240 26 46 ASN CA C 53.928 0.091 1 241 26 46 ASN CB C 37.796 0.023 1 242 26 46 ASN N N 128.190 0.053 1 243 26 46 ASN ND2 N 107.067 0.005 1 244 27 47 ALA H H 8.782 0.006 1 245 27 47 ALA HA H 3.869 0.014 1 246 27 47 ALA HB H 1.390 0.008 1 247 27 47 ALA C C 177.550 0.000 1 248 27 47 ALA CA C 55.168 0.307 1 249 27 47 ALA CB C 18.156 0.030 1 250 27 47 ALA N N 123.714 0.095 1 251 28 48 ASN H H 8.122 0.014 1 252 28 48 ASN HA H 4.775 0.010 1 253 28 48 ASN HB2 H 2.803 0.000 2 254 28 48 ASN HB3 H 2.852 0.000 2 255 28 48 ASN C C 175.144 0.033 1 256 28 48 ASN CA C 51.758 0.087 1 257 28 48 ASN CB C 37.663 0.018 1 258 28 48 ASN N N 114.019 0.086 1 259 29 49 ALA H H 7.069 0.007 1 260 29 49 ALA HA H 4.027 0.008 1 261 29 49 ALA HB H 1.495 0.008 1 262 29 49 ALA C C 176.368 0.040 1 263 29 49 ALA CA C 53.631 0.017 1 264 29 49 ALA CB C 23.944 0.030 1 265 29 49 ALA N N 119.504 0.029 1 266 30 50 LYS H H 9.995 0.010 1 267 30 50 LYS HA H 4.464 0.009 1 268 30 50 LYS HB2 H 1.847 0.013 2 269 30 50 LYS HB3 H 1.874 0.000 2 270 30 50 LYS HG2 H 1.361 0.013 2 271 30 50 LYS HG3 H 1.244 0.000 2 272 30 50 LYS HD2 H 1.544 0.020 2 273 30 50 LYS HD3 H 1.624 0.000 2 274 30 50 LYS HE2 H 3.035 0.000 2 275 30 50 LYS C C 177.642 0.024 1 276 30 50 LYS CA C 58.308 0.052 1 277 30 50 LYS CB C 34.474 0.024 1 278 30 50 LYS CG C 25.177 0.078 1 279 30 50 LYS CD C 28.915 0.102 1 280 30 50 LYS CE C 42.134 0.000 1 281 30 50 LYS N N 118.975 0.046 1 282 31 51 SER H H 8.283 0.006 1 283 31 51 SER HA H 5.130 0.016 1 284 31 51 SER HB2 H 3.734 0.065 2 285 31 51 SER HB3 H 3.885 0.011 2 286 31 51 SER C C 172.870 0.011 1 287 31 51 SER CA C 57.995 0.036 1 288 31 51 SER CB C 65.121 0.067 1 289 31 51 SER N N 111.125 0.078 1 290 32 52 PHE H H 7.853 0.017 1 291 32 52 PHE HA H 5.128 0.005 1 292 32 52 PHE HB2 H 2.968 0.003 2 293 32 52 PHE HB3 H 3.410 0.014 2 294 32 52 PHE HE1 H 6.464 0.002 3 295 32 52 PHE C C 171.716 0.061 1 296 32 52 PHE CA C 57.139 0.065 1 297 32 52 PHE CB C 40.912 0.028 1 298 32 52 PHE CE1 C 132.854 0.000 3 299 32 52 PHE N N 115.672 0.034 1 300 33 53 ASN H H 9.214 0.020 1 301 33 53 ASN HA H 5.676 0.011 1 302 33 53 ASN HB2 H 2.454 0.009 2 303 33 53 ASN HB3 H 2.269 0.003 2 304 33 53 ASN C C 172.308 0.000 1 305 33 53 ASN CA C 53.057 0.027 1 306 33 53 ASN CB C 42.614 0.077 1 307 33 53 ASN N N 116.094 0.032 1 308 34 54 VAL H H 8.585 0.010 1 309 34 54 VAL HA H 4.586 0.006 1 310 34 54 VAL HB H 1.915 0.011 1 311 34 54 VAL HG1 H 0.815 0.000 2 312 34 54 VAL HG2 H 0.999 0.006 2 313 34 54 VAL C C 172.936 0.077 1 314 34 54 VAL CA C 62.224 0.048 1 315 34 54 VAL CB C 35.290 0.084 1 316 34 54 VAL CG2 C 20.623 0.120 2 317 34 54 VAL N N 120.640 0.023 1 318 35 55 ASP H H 9.617 0.007 1 319 35 55 ASP HA H 5.973 0.015 1 320 35 55 ASP HB2 H 2.606 0.006 2 321 35 55 ASP HB3 H 2.422 0.003 2 322 35 55 ASP C C 175.107 0.134 1 323 35 55 ASP CA C 52.609 0.024 1 324 35 55 ASP CB C 44.385 0.082 1 325 35 55 ASP N N 126.376 0.046 1 326 36 56 LEU H H 8.859 0.011 1 327 36 56 LEU HA H 5.267 0.010 1 328 36 56 LEU HB2 H 1.269 0.000 2 329 36 56 LEU HB3 H 1.579 0.004 2 330 36 56 LEU HG H 0.969 0.326 1 331 36 56 LEU HD1 H 0.866 0.000 2 332 36 56 LEU HD2 H 0.655 0.000 2 333 36 56 LEU C C 175.927 0.050 1 334 36 56 LEU CA C 53.513 0.026 1 335 36 56 LEU CB C 43.592 0.070 1 336 36 56 LEU CG C 26.483 0.006 1 337 36 56 LEU CD1 C 27.172 0.000 2 338 36 56 LEU CD2 C 25.095 0.000 2 339 36 56 LEU N N 120.644 0.047 1 340 37 57 LEU H H 9.394 0.008 1 341 37 57 LEU HA H 5.048 0.007 1 342 37 57 LEU HB2 H 1.380 0.007 2 343 37 57 LEU HG H 1.361 0.000 1 344 37 57 LEU HD1 H 0.690 0.015 2 345 37 57 LEU HD2 H 0.695 0.000 2 346 37 57 LEU C C 174.409 0.055 1 347 37 57 LEU CA C 54.749 0.035 1 348 37 57 LEU CB C 46.731 0.014 1 349 37 57 LEU CG C 27.156 0.045 1 350 37 57 LEU CD1 C 27.195 0.000 2 351 37 57 LEU CD2 C 26.523 0.153 2 352 37 57 LEU N N 123.419 0.051 1 353 38 58 ALA H H 8.261 0.006 1 354 38 58 ALA HA H 5.135 0.011 1 355 38 58 ALA HB H 1.077 0.008 1 356 38 58 ALA C C 177.285 0.043 1 357 38 58 ALA CA C 50.605 0.045 1 358 38 58 ALA CB C 19.799 0.020 1 359 38 58 ALA N N 124.334 0.024 1 360 39 59 GLY H H 9.493 0.005 1 361 39 59 GLY HA2 H 3.998 0.003 2 362 39 59 GLY HA3 H 3.603 0.006 2 363 39 59 GLY C C 175.312 0.629 1 364 39 59 GLY CA C 47.743 0.017 1 365 39 59 GLY N N 115.272 0.031 1 366 40 60 LYS H H 8.567 0.005 1 367 40 60 LYS HA H 4.184 0.010 1 368 40 60 LYS HB3 H 1.892 0.009 2 369 40 60 LYS HG2 H 1.438 0.000 2 370 40 60 LYS HG3 H 1.478 0.001 2 371 40 60 LYS HD3 H 1.724 0.000 2 372 40 60 LYS HE2 H 3.043 0.000 2 373 40 60 LYS C C 177.174 0.043 1 374 40 60 LYS CA C 58.697 0.034 1 375 40 60 LYS CB C 32.083 0.030 1 376 40 60 LYS CG C 24.797 0.036 1 377 40 60 LYS CD C 29.158 0.000 1 378 40 60 LYS N N 118.186 0.151 1 379 41 61 SER H H 7.425 0.006 1 380 41 61 SER HA H 4.498 0.005 1 381 41 61 SER HB2 H 3.689 0.009 2 382 41 61 SER HB3 H 4.144 0.007 2 383 41 61 SER C C 174.265 0.070 1 384 41 61 SER CA C 58.141 0.082 1 385 41 61 SER CB C 64.677 0.034 1 386 41 61 SER N N 110.506 0.040 1 387 42 62 LYS H H 8.306 0.009 1 388 42 62 LYS HA H 3.598 0.007 1 389 42 62 LYS HB2 H 2.029 0.027 2 390 42 62 LYS HB3 H 2.079 0.025 2 391 42 62 LYS HG2 H 1.311 0.000 2 392 42 62 LYS HG3 H 1.397 0.000 2 393 42 62 LYS HD2 H 1.604 0.000 2 394 42 62 LYS C C 174.935 0.031 1 395 42 62 LYS CA C 58.044 0.038 1 396 42 62 LYS CB C 28.925 0.019 1 397 42 62 LYS CG C 25.195 0.000 1 398 42 62 LYS CD C 30.422 0.000 1 399 42 62 LYS CE C 42.198 0.000 1 400 42 62 LYS N N 116.967 0.029 1 401 43 63 ASP H H 7.220 0.006 1 402 43 63 ASP HA H 4.732 0.009 1 403 43 63 ASP HB2 H 2.182 0.012 2 404 43 63 ASP HB3 H 1.964 0.004 2 405 43 63 ASP C C 175.815 0.011 1 406 43 63 ASP CA C 55.054 0.042 1 407 43 63 ASP CB C 42.837 0.017 1 408 43 63 ASP N N 116.976 0.036 1 409 44 64 ILE H H 9.401 0.006 1 410 44 64 ILE HA H 4.129 0.009 1 411 44 64 ILE HB H 1.697 0.000 1 412 44 64 ILE HG12 H 1.690 0.012 2 413 44 64 ILE HG2 H 0.839 0.008 1 414 44 64 ILE HD1 H 0.569 0.012 1 415 44 64 ILE C C 175.933 0.057 1 416 44 64 ILE CA C 61.061 0.040 1 417 44 64 ILE CB C 38.039 0.062 1 418 44 64 ILE CG1 C 32.219 5.865 1 419 44 64 ILE CG2 C 18.569 0.037 1 420 44 64 ILE CD1 C 12.974 0.000 1 421 44 64 ILE N N 122.111 0.051 1 422 45 65 ALA H H 8.031 0.011 1 423 45 65 ALA HA H 3.992 0.007 1 424 45 65 ALA HB H 1.381 0.006 1 425 45 65 ALA C C 179.182 0.037 1 426 45 65 ALA CA C 54.981 0.020 1 427 45 65 ALA CB C 19.724 0.022 1 428 45 65 ALA N N 129.242 0.032 1 429 46 66 LEU H H 7.822 0.013 1 430 46 66 LEU HA H 4.378 0.010 1 431 46 66 LEU HB2 H 0.899 0.002 2 432 46 66 LEU HB3 H 1.267 0.002 2 433 46 66 LEU HG H 0.914 0.000 1 434 46 66 LEU HD1 H -0.060 0.000 2 435 46 66 LEU HD2 H -0.086 0.015 2 436 46 66 LEU C C 171.231 0.046 1 437 46 66 LEU CA C 55.249 0.042 1 438 46 66 LEU CB C 44.246 0.057 1 439 46 66 LEU CG C 26.855 0.090 1 440 46 66 LEU CD1 C 21.209 0.000 2 441 46 66 LEU CD2 C 24.785 0.045 2 442 46 66 LEU N N 119.126 0.059 1 443 47 67 HIS H H 8.768 0.007 1 444 47 67 HIS HA H 5.634 0.019 1 445 47 67 HIS HB2 H 3.261 0.023 2 446 47 67 HIS HB3 H 2.814 0.012 2 447 47 67 HIS HD2 H 7.446 0.002 1 448 47 67 HIS HE1 H 7.444 0.000 1 449 47 67 HIS C C 172.941 0.000 1 450 47 67 HIS CA C 53.822 0.107 1 451 47 67 HIS CB C 30.658 0.057 1 452 47 67 HIS CD2 C 132.920 0.000 1 453 47 67 HIS N N 128.755 0.121 1 454 48 68 LEU H H 8.699 0.008 1 455 48 68 LEU HA H 4.620 0.009 1 456 48 68 LEU HB2 H 2.413 0.002 2 457 48 68 LEU HB3 H 0.998 0.004 2 458 48 68 LEU HG H 1.138 0.342 1 459 48 68 LEU HD1 H 0.732 0.087 2 460 48 68 LEU HD2 H 0.674 0.000 2 461 48 68 LEU C C 175.143 0.037 1 462 48 68 LEU CA C 52.718 0.025 1 463 48 68 LEU CB C 42.927 0.023 1 464 48 68 LEU CG C 26.409 0.081 1 465 48 68 LEU CD1 C 24.207 0.185 2 466 48 68 LEU N N 123.920 0.046 1 467 49 69 ASN H H 8.983 0.011 1 468 49 69 ASN HA H 5.213 0.027 1 469 49 69 ASN HB2 H 1.715 0.000 2 470 49 69 ASN C C 170.811 0.000 1 471 49 69 ASN CA C 49.576 0.011 1 472 49 69 ASN CB C 41.244 0.057 1 473 49 69 ASN N N 119.503 0.036 1 474 50 70 PRO HA H 4.313 0.011 1 475 50 70 PRO HB2 H 0.643 0.012 2 476 50 70 PRO HB3 H 0.874 0.012 2 477 50 70 PRO C C 174.288 0.000 1 478 50 70 PRO CA C 62.345 0.058 1 479 50 70 PRO CB C 31.217 0.033 1 480 50 70 PRO CG C 27.544 0.000 1 481 50 70 PRO CD C 49.027 0.000 1 482 51 71 ARG H H 9.210 0.006 1 483 51 71 ARG HA H 4.674 0.007 1 484 51 71 ARG HB2 H 1.794 0.016 2 485 51 71 ARG HB3 H 1.889 0.000 2 486 51 71 ARG HG2 H 1.393 0.000 2 487 51 71 ARG HG3 H 1.847 0.000 2 488 51 71 ARG HD3 H 3.126 0.000 2 489 51 71 ARG C C 176.438 0.048 1 490 51 71 ARG CA C 55.140 0.023 1 491 51 71 ARG CB C 29.937 0.018 1 492 51 71 ARG CG C 26.852 0.211 1 493 51 71 ARG CD C 44.043 0.087 1 494 51 71 ARG N N 125.642 0.024 1 495 52 72 LEU H H 8.155 0.006 1 496 52 72 LEU HA H 3.832 0.011 1 497 52 72 LEU HB2 H 1.824 0.005 2 498 52 72 LEU HB3 H 1.523 0.020 2 499 52 72 LEU HG H 0.775 0.000 1 500 52 72 LEU HD1 H 0.752 0.000 2 501 52 72 LEU HD2 H 0.799 0.000 2 502 52 72 LEU C C 177.981 0.000 1 503 52 72 LEU CA C 58.586 0.038 1 504 52 72 LEU CB C 40.648 0.037 1 505 52 72 LEU CG C 25.712 0.000 1 506 52 72 LEU CD1 C 25.972 0.000 2 507 52 72 LEU CD2 C 24.282 0.000 2 508 52 72 LEU N N 124.562 0.026 1 509 53 73 ASN H H 8.610 0.007 1 510 53 73 ASN HA H 4.377 0.006 1 511 53 73 ASN HB2 H 2.883 0.009 2 512 53 73 ASN HB3 H 2.979 0.008 2 513 53 73 ASN C C 176.158 0.053 1 514 53 73 ASN CA C 56.259 0.037 1 515 53 73 ASN CB C 36.349 0.021 1 516 53 73 ASN N N 115.325 0.030 1 517 54 74 ILE H H 6.631 0.006 1 518 54 74 ILE HA H 4.389 0.008 1 519 54 74 ILE HB H 2.044 0.007 1 520 54 74 ILE HG13 H 1.052 0.011 2 521 54 74 ILE HG2 H 0.777 0.012 1 522 54 74 ILE HD1 H 0.757 0.000 1 523 54 74 ILE C C 174.073 0.038 1 524 54 74 ILE CA C 60.438 0.063 1 525 54 74 ILE CB C 38.533 0.057 1 526 54 74 ILE CG1 C 25.965 0.029 1 527 54 74 ILE CG2 C 17.706 0.012 1 528 54 74 ILE CD1 C 14.288 0.019 1 529 54 74 ILE N N 109.724 0.030 1 530 55 75 LYS H H 7.193 0.037 1 531 55 75 LYS HA H 4.380 0.000 1 532 55 75 LYS HB2 H 1.109 0.014 2 533 55 75 LYS HB3 H 1.121 0.018 2 534 55 75 LYS HG2 H 1.038 0.070 2 535 55 75 LYS HD2 H 1.876 0.000 2 536 55 75 LYS HD3 H 1.739 0.000 2 537 55 75 LYS HE2 H 3.036 0.000 2 538 55 75 LYS HE3 H 2.956 0.000 2 539 55 75 LYS C C 173.210 0.032 1 540 55 75 LYS CA C 56.795 0.037 1 541 55 75 LYS CB C 29.252 0.025 1 542 55 75 LYS CG C 25.230 0.006 1 543 55 75 LYS CD C 29.383 0.000 1 544 55 75 LYS CE C 42.283 0.043 1 545 55 75 LYS N N 119.531 0.316 1 546 56 76 ALA H H 7.368 0.008 1 547 56 76 ALA HA H 4.844 0.006 1 548 56 76 ALA HB H 1.120 0.009 1 549 56 76 ALA C C 175.232 0.024 1 550 56 76 ALA CA C 49.654 0.035 1 551 56 76 ALA CB C 22.735 0.023 1 552 56 76 ALA N N 118.078 0.036 1 553 57 77 PHE H H 10.437 0.007 1 554 57 77 PHE HA H 4.977 0.011 1 555 57 77 PHE HB2 H 2.960 0.743 2 556 57 77 PHE HB3 H 2.742 0.000 2 557 57 77 PHE HD1 H 6.926 0.000 3 558 57 77 PHE HE1 H 6.761 0.003 3 559 57 77 PHE C C 173.351 0.030 1 560 57 77 PHE CA C 53.554 0.047 1 561 57 77 PHE CB C 38.408 0.021 1 562 57 77 PHE CE1 C 129.331 0.000 3 563 57 77 PHE N N 127.325 0.037 1 564 58 78 VAL H H 7.536 0.012 1 565 58 78 VAL HA H 4.099 0.010 1 566 58 78 VAL HB H 1.857 0.210 1 567 58 78 VAL HG1 H 0.883 0.041 2 568 58 78 VAL HG2 H 1.022 0.012 2 569 58 78 VAL C C 174.767 0.037 1 570 58 78 VAL CA C 64.161 0.051 1 571 58 78 VAL CB C 32.459 0.030 1 572 58 78 VAL CG1 C 22.463 0.885 2 573 58 78 VAL CG2 C 23.614 0.007 2 574 58 78 VAL N N 127.076 0.117 1 575 59 79 ARG H H 8.572 0.004 1 576 59 79 ARG HA H 5.399 0.586 1 577 59 79 ARG HG2 H 1.718 0.000 2 578 59 79 ARG HG3 H 1.889 0.010 2 579 59 79 ARG HD3 H 3.197 0.000 2 580 59 79 ARG C C 174.540 0.014 1 581 59 79 ARG CA C 55.895 0.069 1 582 59 79 ARG CB C 31.126 0.015 1 583 59 79 ARG CG C 27.493 0.056 1 584 59 79 ARG CD C 43.044 0.000 1 585 59 79 ARG N N 124.673 0.060 1 586 60 80 ASN H H 8.608 0.010 1 587 60 80 ASN HA H 5.441 0.014 1 588 60 80 ASN HB2 H 2.993 0.000 2 589 60 80 ASN HB3 H 2.883 0.000 2 590 60 80 ASN C C 174.387 0.015 1 591 60 80 ASN CA C 52.152 0.028 1 592 60 80 ASN CB C 42.576 0.022 1 593 60 80 ASN N N 118.929 0.117 1 594 61 81 SER H H 9.843 0.009 1 595 61 81 SER HA H 4.846 0.012 1 596 61 81 SER HB2 H 4.247 0.006 2 597 61 81 SER HB3 H 4.000 0.002 2 598 61 81 SER C C 170.631 0.039 1 599 61 81 SER CA C 58.997 0.067 1 600 61 81 SER CB C 67.206 0.023 1 601 61 81 SER N N 113.406 0.103 1 602 62 82 PHE H H 8.628 0.007 1 603 62 82 PHE HA H 4.469 0.011 1 604 62 82 PHE HB2 H 0.298 0.015 2 605 62 82 PHE HB3 H 2.141 0.013 2 606 62 82 PHE HD1 H 7.016 0.000 3 607 62 82 PHE HD2 H 7.447 0.000 3 608 62 82 PHE HE1 H 7.013 0.000 3 609 62 82 PHE C C 172.592 0.035 1 610 62 82 PHE CA C 55.786 0.053 1 611 62 82 PHE CB C 39.739 0.032 1 612 62 82 PHE N N 128.470 0.037 1 613 63 83 LEU H H 7.669 0.006 1 614 63 83 LEU HA H 4.883 0.008 1 615 63 83 LEU HB2 H 1.672 0.008 2 616 63 83 LEU HB3 H 1.335 0.007 2 617 63 83 LEU HD1 H 0.985 0.000 2 618 63 83 LEU HD2 H 0.963 0.000 2 619 63 83 LEU C C 176.718 0.049 1 620 63 83 LEU CA C 52.430 0.022 1 621 63 83 LEU CB C 43.586 0.030 1 622 63 83 LEU CD1 C 24.688 0.000 2 623 63 83 LEU CD2 C 25.938 0.017 2 624 63 83 LEU N N 124.137 0.045 1 625 64 84 GLN H H 8.992 0.006 1 626 64 84 GLN HA H 3.759 0.009 1 627 64 84 GLN HB2 H 1.933 0.001 2 628 64 84 GLN HB3 H 2.078 0.003 2 629 64 84 GLN HG2 H 2.275 0.000 2 630 64 84 GLN HE21 H 7.590 0.000 2 631 64 84 GLN HE22 H 6.723 0.000 2 632 64 84 GLN C C 175.507 0.040 1 633 64 84 GLN CA C 56.971 0.047 1 634 64 84 GLN CB C 26.397 0.030 1 635 64 84 GLN CG C 34.646 0.000 1 636 64 84 GLN N N 122.316 0.021 1 637 64 84 GLN NE2 N 112.258 0.001 1 638 65 85 GLU H H 8.315 0.006 1 639 65 85 GLU HA H 2.705 0.012 1 640 65 85 GLU HB2 H 1.994 0.000 2 641 65 85 GLU HB3 H 1.999 0.000 2 642 65 85 GLU HG2 H 2.146 0.000 2 643 65 85 GLU C C 174.786 0.036 1 644 65 85 GLU CA C 57.577 0.033 1 645 65 85 GLU CB C 27.172 0.047 1 646 65 85 GLU CG C 37.325 0.000 1 647 65 85 GLU N N 108.163 0.034 1 648 66 86 SER H H 6.781 0.007 1 649 66 86 SER HA H 4.647 0.008 1 650 66 86 SER HB2 H 3.618 0.039 2 651 66 86 SER HB3 H 3.551 0.061 2 652 66 86 SER C C 173.968 0.029 1 653 66 86 SER CA C 57.450 0.061 1 654 66 86 SER CB C 65.903 0.042 1 655 66 86 SER N N 112.366 0.025 1 656 67 87 TRP H H 8.967 0.006 1 657 67 87 TRP HA H 5.188 0.008 1 658 67 87 TRP HB2 H 3.444 0.000 2 659 67 87 TRP HB3 H 3.257 0.006 2 660 67 87 TRP HE1 H 9.872 0.000 1 661 67 87 TRP C C 177.922 0.043 1 662 67 87 TRP CA C 58.084 0.051 1 663 67 87 TRP CB C 30.532 0.023 1 664 67 87 TRP N N 127.307 0.032 1 665 67 87 TRP NE1 N 130.589 0.000 1 666 68 88 GLY H H 8.001 0.008 1 667 68 88 GLY HA2 H 4.027 0.007 2 668 68 88 GLY HA3 H 4.678 0.011 2 669 68 88 GLY C C 174.374 0.027 1 670 68 88 GLY CA C 44.498 0.039 1 671 68 88 GLY N N 110.244 0.037 1 672 69 89 GLU H H 8.681 0.007 1 673 69 89 GLU HA H 4.441 0.006 1 674 69 89 GLU HB2 H 2.051 0.007 2 675 69 89 GLU HG2 H 2.351 0.013 2 676 69 89 GLU C C 176.504 0.040 1 677 69 89 GLU CA C 56.361 0.025 1 678 69 89 GLU CB C 30.078 0.033 1 679 69 89 GLU CG C 36.251 0.006 1 680 69 89 GLU N N 123.470 0.046 1 681 70 90 GLU H H 8.780 0.012 1 682 70 90 GLU HA H 4.473 0.000 1 683 70 90 GLU HB2 H 2.083 0.022 2 684 70 90 GLU HB3 H 1.861 0.007 2 685 70 90 GLU HG2 H 2.396 0.008 2 686 70 90 GLU C C 176.894 0.076 1 687 70 90 GLU CA C 56.979 0.051 1 688 70 90 GLU CB C 31.186 0.135 1 689 70 90 GLU CG C 37.259 0.023 1 690 70 90 GLU N N 124.811 0.035 1 691 71 91 GLU H H 9.169 0.011 1 692 71 91 GLU HA H 4.228 0.473 1 693 71 91 GLU HB2 H 1.920 0.000 2 694 71 91 GLU HB3 H 2.052 0.000 2 695 71 91 GLU HG3 H 2.226 0.000 2 696 71 91 GLU C C 175.777 0.275 1 697 71 91 GLU CA C 56.855 0.119 1 698 71 91 GLU CB C 27.538 1.961 1 699 71 91 GLU CG C 34.656 0.000 1 700 71 91 GLU N N 122.783 0.052 1 701 72 92 ARG HA H 4.830 0.000 1 702 72 92 ARG HB2 H 2.917 0.003 2 703 72 92 ARG C C 174.547 0.000 1 704 72 92 ARG CA C 54.223 0.071 1 705 72 92 ARG CB C 31.134 0.259 1 706 72 92 ARG CG C 29.595 0.000 1 707 73 93 ASN H H 9.015 0.016 1 708 73 93 ASN HA H 5.042 0.000 1 709 73 93 ASN C C 174.189 0.000 1 710 73 93 ASN CA C 55.241 0.371 1 711 73 93 ASN CB C 42.588 1.878 1 712 73 93 ASN N N 128.197 0.025 1 713 74 94 ILE H H 8.576 0.011 1 714 74 94 ILE HA H 4.451 0.000 1 715 74 94 ILE HB H 2.177 0.000 1 716 74 94 ILE HG13 H 1.445 0.000 2 717 74 94 ILE C C 176.721 0.000 1 718 74 94 ILE CG1 C 27.054 0.000 1 719 74 94 ILE N N 124.623 0.038 1 720 75 95 THR HA H 4.299 0.000 1 721 75 95 THR HB H 2.803 1.486 1 722 75 95 THR C C 175.154 0.000 1 723 75 95 THR CA C 64.814 0.160 1 724 75 95 THR CB C 68.757 0.067 1 725 75 95 THR CG2 C 22.054 0.000 1 726 76 96 SER H H 7.423 0.006 1 727 76 96 SER HA H 4.514 0.064 1 728 76 96 SER HB2 H 3.727 0.000 2 729 76 96 SER HB3 H 3.730 0.000 2 730 76 96 SER C C 172.599 0.000 1 731 76 96 SER CA C 57.782 0.595 1 732 76 96 SER CB C 64.301 0.003 1 733 76 96 SER N N 113.547 0.031 1 734 77 97 PHE HB2 H 3.196 0.000 2 735 77 97 PHE CB C 39.467 0.000 1 736 78 98 PRO HA H 4.431 0.007 1 737 78 98 PRO HB2 H 2.212 0.011 2 738 78 98 PRO HG3 H 1.929 0.000 2 739 78 98 PRO C C 176.735 0.082 1 740 78 98 PRO CA C 62.857 0.048 1 741 78 98 PRO CB C 32.206 0.014 1 742 78 98 PRO CG C 27.436 0.000 1 743 79 99 PHE H H 8.447 0.006 1 744 79 99 PHE HA H 4.667 0.237 1 745 79 99 PHE HB2 H 1.944 0.158 2 746 79 99 PHE HB3 H 2.735 0.000 2 747 79 99 PHE HD1 H 7.308 0.000 3 748 79 99 PHE HE1 H 7.091 0.005 3 749 79 99 PHE C C 173.832 0.037 1 750 79 99 PHE CA C 56.603 0.097 1 751 79 99 PHE CB C 42.303 0.156 1 752 79 99 PHE CE1 C 134.309 0.000 3 753 79 99 PHE N N 121.937 0.027 1 754 80 100 SER H H 8.220 0.009 1 755 80 100 SER HA H 4.971 0.000 1 756 80 100 SER HB2 H 3.858 0.014 2 757 80 100 SER HB3 H 3.270 0.443 2 758 80 100 SER C C 171.049 0.000 1 759 80 100 SER CA C 57.131 0.000 1 760 80 100 SER CB C 58.418 11.497 1 761 80 100 SER N N 115.376 0.024 1 762 81 101 PRO HA H 3.994 0.073 1 763 81 101 PRO HB2 H 2.024 0.012 2 764 81 101 PRO HB3 H 2.533 0.005 2 765 81 101 PRO HG2 H 2.273 0.008 2 766 81 101 PRO HG3 H 1.855 0.006 2 767 81 101 PRO HD2 H 3.869 0.011 2 768 81 101 PRO HD3 H 3.801 0.000 2 769 81 101 PRO C C 177.023 0.039 1 770 81 101 PRO CA C 64.189 0.075 1 771 81 101 PRO CB C 32.130 0.056 1 772 81 101 PRO CG C 28.285 0.035 1 773 81 101 PRO CD C 51.347 0.049 1 774 82 102 GLY H H 7.162 0.010 1 775 82 102 GLY HA2 H 4.183 0.009 2 776 82 102 GLY HA3 H 3.839 0.010 2 777 82 102 GLY C C 173.900 0.019 1 778 82 102 GLY CA C 45.785 0.024 1 779 82 102 GLY N N 112.389 0.036 1 780 83 103 MET H H 7.312 0.007 1 781 83 103 MET HA H 4.747 0.015 1 782 83 103 MET HB2 H 2.157 0.013 2 783 83 103 MET HB3 H 2.251 0.009 2 784 83 103 MET HG2 H 2.674 0.000 2 785 83 103 MET HG3 H 2.608 0.000 2 786 83 103 MET C C 176.323 0.000 1 787 83 103 MET CA C 55.420 0.046 1 788 83 103 MET CB C 35.444 0.034 1 789 83 103 MET CG C 31.804 0.000 1 790 83 103 MET N N 117.089 0.044 1 791 84 104 TYR H H 8.609 0.006 1 792 84 104 TYR HA H 5.009 0.009 1 793 84 104 TYR HB2 H 3.193 0.013 2 794 84 104 TYR HB3 H 2.785 0.012 2 795 84 104 TYR HD1 H 6.560 0.000 3 796 84 104 TYR HD2 H 6.750 0.000 3 797 84 104 TYR HE1 H 7.337 0.000 3 798 84 104 TYR HE2 H 6.840 0.004 3 799 84 104 TYR C C 174.831 0.037 1 800 84 104 TYR CA C 57.970 0.035 1 801 84 104 TYR CB C 39.339 0.050 1 802 84 104 TYR CE1 C 132.930 0.000 3 803 84 104 TYR CE2 C 133.595 0.000 3 804 84 104 TYR N N 126.161 0.072 1 805 85 105 PHE H H 8.660 0.007 1 806 85 105 PHE HA H 5.501 0.008 1 807 85 105 PHE HB2 H 2.724 0.013 2 808 85 105 PHE HB3 H 2.948 0.007 2 809 85 105 PHE HD1 H 6.519 0.000 3 810 85 105 PHE HE1 H 6.968 0.007 3 811 85 105 PHE C C 170.923 0.025 1 812 85 105 PHE CA C 55.655 0.030 1 813 85 105 PHE CB C 43.372 0.060 1 814 85 105 PHE CE1 C 133.176 0.000 3 815 85 105 PHE N N 124.608 0.026 1 816 86 106 GLU H H 8.045 0.005 1 817 86 106 GLU HA H 4.768 0.008 1 818 86 106 GLU HB2 H 1.941 0.021 2 819 86 106 GLU HG2 H 2.183 0.000 2 820 86 106 GLU HG3 H 2.174 0.000 2 821 86 106 GLU C C 175.178 0.048 1 822 86 106 GLU CA C 54.584 0.035 1 823 86 106 GLU CB C 32.263 0.037 1 824 86 106 GLU CG C 36.832 0.022 1 825 86 106 GLU N N 117.170 0.040 1 826 87 107 MET H H 9.907 0.008 1 827 87 107 MET HA H 5.593 0.015 1 828 87 107 MET HB2 H 2.063 0.002 2 829 87 107 MET HB3 H 2.481 0.014 2 830 87 107 MET HG2 H 2.361 0.000 2 831 87 107 MET C C 173.114 0.035 1 832 87 107 MET CA C 54.215 0.082 1 833 87 107 MET CB C 37.393 0.024 1 834 87 107 MET CG C 31.433 0.000 1 835 87 107 MET N N 128.707 0.027 1 836 88 108 ILE H H 9.208 0.007 1 837 88 108 ILE HA H 4.785 0.010 1 838 88 108 ILE HB H 1.826 0.018 1 839 88 108 ILE HG12 H 1.619 0.013 2 840 88 108 ILE HG13 H 1.135 0.010 2 841 88 108 ILE HG2 H 0.841 0.000 1 842 88 108 ILE HD1 H 0.885 0.025 1 843 88 108 ILE C C 175.001 0.058 1 844 88 108 ILE CA C 60.688 0.038 1 845 88 108 ILE CB C 40.159 0.111 1 846 88 108 ILE CG1 C 28.084 0.032 1 847 88 108 ILE CG2 C 17.946 0.037 1 848 88 108 ILE CD1 C 13.425 0.062 1 849 88 108 ILE N N 127.337 0.040 1 850 89 109 ILE H H 9.620 0.009 1 851 89 109 ILE HA H 4.598 0.008 1 852 89 109 ILE HB H 1.884 0.005 1 853 89 109 ILE HG12 H 1.577 0.000 2 854 89 109 ILE HD1 H 0.670 0.012 1 855 89 109 ILE C C 173.403 0.043 1 856 89 109 ILE CA C 60.972 0.066 1 857 89 109 ILE CB C 39.835 0.067 1 858 89 109 ILE CG1 C 27.722 0.000 1 859 89 109 ILE CG2 C 18.443 0.000 1 860 89 109 ILE CD1 C 16.620 1.782 1 861 89 109 ILE N N 128.205 0.029 1 862 90 110 TYR H H 9.584 0.007 1 863 90 110 TYR HA H 5.235 0.007 1 864 90 110 TYR HB2 H 3.059 0.009 2 865 90 110 TYR HB3 H 2.863 0.013 2 866 90 110 TYR HD1 H 6.568 0.000 3 867 90 110 TYR HE1 H 7.087 0.000 3 868 90 110 TYR C C 174.346 0.043 1 869 90 110 TYR CA C 56.454 0.028 1 870 90 110 TYR CB C 41.764 0.035 1 871 90 110 TYR N N 128.125 0.031 1 872 91 111 CYS H H 8.667 0.006 1 873 91 111 CYS HA H 4.274 0.009 1 874 91 111 CYS HB2 H 3.291 0.011 2 875 91 111 CYS HB3 H 2.496 0.000 2 876 91 111 CYS C C 170.470 0.003 1 877 91 111 CYS CA C 59.372 0.033 1 878 91 111 CYS CB C 28.399 0.026 1 879 91 111 CYS N N 129.726 0.030 1 880 92 112 ASP H H 8.448 0.006 1 881 92 112 ASP HA H 5.119 0.008 1 882 92 112 ASP HB2 H 2.633 0.012 2 883 92 112 ASP HB3 H 3.586 0.008 2 884 92 112 ASP C C 175.536 0.049 1 885 92 112 ASP CA C 50.965 0.032 1 886 92 112 ASP CB C 44.940 0.012 1 887 92 112 ASP N N 130.502 0.024 1 888 93 113 VAL H H 9.653 0.010 1 889 93 113 VAL HA H 3.501 0.008 1 890 93 113 VAL HB H 2.022 0.005 1 891 93 113 VAL HG1 H 0.972 0.009 2 892 93 113 VAL HG2 H 1.164 0.060 2 893 93 113 VAL C C 177.635 0.056 1 894 93 113 VAL CA C 67.037 0.038 1 895 93 113 VAL CB C 32.083 0.214 1 896 93 113 VAL CG1 C 21.715 0.395 2 897 93 113 VAL CG2 C 21.520 0.056 2 898 93 113 VAL N N 119.813 0.033 1 899 94 114 ARG H H 8.748 0.006 1 900 94 114 ARG HA H 4.602 0.045 1 901 94 114 ARG HB2 H 1.824 0.008 2 902 94 114 ARG HB3 H 1.729 0.000 2 903 94 114 ARG HG3 H 1.624 0.000 2 904 94 114 ARG HD2 H 3.213 0.000 2 905 94 114 ARG C C 176.505 0.022 1 906 94 114 ARG CA C 56.298 0.061 1 907 94 114 ARG CB C 31.155 0.493 1 908 94 114 ARG CG C 28.020 0.000 1 909 94 114 ARG CD C 43.156 0.000 1 910 94 114 ARG N N 113.202 0.035 1 911 95 115 GLU H H 6.984 0.006 1 912 95 115 GLU HA H 4.121 0.009 1 913 95 115 GLU HB2 H 2.049 0.005 2 914 95 115 GLU HB3 H 1.547 0.008 2 915 95 115 GLU HG2 H 1.882 0.010 2 916 95 115 GLU C C 175.026 0.038 1 917 95 115 GLU CA C 53.933 0.015 1 918 95 115 GLU CB C 31.807 0.019 1 919 95 115 GLU CG C 34.019 0.017 1 920 95 115 GLU N N 115.387 0.045 1 921 96 116 PHE H H 8.709 0.006 1 922 96 116 PHE HA H 5.438 0.007 1 923 96 116 PHE HB2 H 2.812 0.012 2 924 96 116 PHE HE1 H 6.130 0.000 3 925 96 116 PHE C C 176.452 0.050 1 926 96 116 PHE CA C 58.217 0.034 1 927 96 116 PHE CB C 42.004 0.026 1 928 96 116 PHE N N 115.898 0.029 1 929 97 117 LYS H H 9.860 0.007 1 930 97 117 LYS HA H 5.102 0.007 1 931 97 117 LYS HB2 H 2.136 0.007 2 932 97 117 LYS HG2 H 1.664 0.000 2 933 97 117 LYS HD2 H 1.534 0.014 2 934 97 117 LYS HD3 H 1.704 0.000 2 935 97 117 LYS C C 175.321 0.034 1 936 97 117 LYS CA C 56.084 0.040 1 937 97 117 LYS CB C 35.871 0.034 1 938 97 117 LYS CG C 26.505 0.001 1 939 97 117 LYS CD C 28.165 1.624 1 940 97 117 LYS CE C 42.437 0.000 1 941 97 117 LYS N N 121.355 0.034 1 942 98 118 VAL H H 8.849 0.006 1 943 98 118 VAL HA H 5.429 0.001 1 944 98 118 VAL HB H 1.772 0.000 1 945 98 118 VAL HG1 H 0.849 0.000 2 946 98 118 VAL HG2 H 0.937 0.000 2 947 98 118 VAL C C 173.654 0.000 1 948 98 118 VAL CA C 60.641 0.034 1 949 98 118 VAL CB C 34.628 0.069 1 950 98 118 VAL CG1 C 21.479 0.193 2 951 98 118 VAL CG2 C 21.443 0.345 2 952 98 118 VAL N N 123.536 0.038 1 953 99 119 ALA H H 9.194 0.005 1 954 99 119 ALA HA H 5.115 0.005 1 955 99 119 ALA HB H 1.308 0.010 1 956 99 119 ALA C C 176.535 0.000 1 957 99 119 ALA CA C 50.769 0.048 1 958 99 119 ALA CB C 22.250 0.027 1 959 99 119 ALA N N 130.802 0.058 1 960 100 120 VAL H H 8.368 0.005 1 961 100 120 VAL HA H 4.861 0.009 1 962 100 120 VAL HB H 1.707 0.014 1 963 100 120 VAL HG1 H 0.401 0.011 2 964 100 120 VAL HG2 H 0.712 0.010 2 965 100 120 VAL C C 175.669 0.059 1 966 100 120 VAL CA C 61.314 0.045 1 967 100 120 VAL CB C 33.797 0.039 1 968 100 120 VAL CG1 C 21.336 0.000 2 969 100 120 VAL CG2 C 21.389 0.004 2 970 100 120 VAL N N 119.762 0.033 1 971 101 121 ASN H H 9.748 0.007 1 972 101 121 ASN HA H 4.580 0.007 1 973 101 121 ASN HB2 H 3.141 0.000 2 974 101 121 ASN HB3 H 2.933 0.000 2 975 101 121 ASN C C 175.206 0.022 1 976 101 121 ASN CA C 54.293 0.058 1 977 101 121 ASN CB C 36.327 0.025 1 978 101 121 ASN N N 127.673 0.034 1 979 102 122 GLY H H 9.007 0.007 1 980 102 122 GLY HA2 H 4.234 0.057 2 981 102 122 GLY HA3 H 3.809 0.166 2 982 102 122 GLY C C 173.986 0.081 1 983 102 122 GLY CA C 45.414 0.108 1 984 102 122 GLY N N 103.004 0.036 1 985 103 123 VAL H H 8.008 0.008 1 986 103 123 VAL HA H 4.571 0.000 1 987 103 123 VAL HB H 1.564 0.000 1 988 103 123 VAL HG1 H 0.237 0.000 2 989 103 123 VAL HG2 H 0.576 0.000 2 990 103 123 VAL C C 176.544 0.129 1 991 103 123 VAL CA C 54.937 0.046 1 992 103 123 VAL CB C 43.292 0.061 1 993 103 123 VAL CG1 C 26.256 0.000 2 994 103 123 VAL CG2 C 23.672 0.000 2 995 103 123 VAL N N 120.614 0.057 1 996 104 124 HIS H H 8.260 0.006 1 997 104 124 HIS HA H 4.254 0.000 1 998 104 124 HIS HB2 H 3.231 0.228 2 999 104 124 HIS HB3 H 3.322 0.000 2 1000 104 124 HIS C C 175.631 0.619 1 1001 104 124 HIS CA C 59.614 0.101 1 1002 104 124 HIS CB C 30.608 0.420 1 1003 104 124 HIS N N 121.289 0.088 1 1004 105 125 SER H H 9.048 0.005 1 1005 105 125 SER HB2 H 3.532 0.000 2 1006 105 125 SER C C 173.702 0.173 1 1007 105 125 SER CA C 59.629 0.000 1 1008 105 125 SER CB C 65.918 0.000 1 1009 105 125 SER N N 122.763 0.026 1 1010 106 126 LEU HA H 4.508 0.006 1 1011 106 126 LEU HB2 H 1.241 0.000 2 1012 106 126 LEU HB3 H 1.792 0.000 2 1013 106 126 LEU HG H 1.312 0.082 1 1014 106 126 LEU HD1 H 0.291 0.000 2 1015 106 126 LEU HD2 H 0.036 0.267 2 1016 106 126 LEU C C 173.645 0.008 1 1017 106 126 LEU CA C 54.922 0.023 1 1018 106 126 LEU CB C 42.768 0.043 1 1019 106 126 LEU CG C 26.010 0.738 1 1020 106 126 LEU CD1 C 25.331 0.000 2 1021 106 126 LEU CD2 C 26.157 0.887 2 1022 107 127 GLU H H 8.438 0.007 1 1023 107 127 GLU HA H 5.439 0.010 1 1024 107 127 GLU HB2 H 1.999 0.016 2 1025 107 127 GLU HB3 H 2.143 0.134 2 1026 107 127 GLU HG2 H 2.262 0.000 2 1027 107 127 GLU HG3 H 2.300 0.000 2 1028 107 127 GLU C C 175.406 0.056 1 1029 107 127 GLU CA C 54.244 0.075 1 1030 107 127 GLU CB C 33.064 0.078 1 1031 107 127 GLU CG C 36.180 0.016 1 1032 107 127 GLU N N 117.812 0.063 1 1033 108 128 TYR H H 9.182 0.010 1 1034 108 128 TYR HA H 4.847 0.007 1 1035 108 128 TYR HB2 H 2.976 0.011 2 1036 108 128 TYR HD1 H 6.621 0.000 3 1037 108 128 TYR HE1 H 7.039 0.004 3 1038 108 128 TYR C C 174.279 0.062 1 1039 108 128 TYR CA C 57.040 0.019 1 1040 108 128 TYR CB C 41.771 0.030 1 1041 108 128 TYR CE1 C 133.793 0.000 3 1042 108 128 TYR N N 125.616 0.030 1 1043 109 129 LYS H H 9.199 0.007 1 1044 109 129 LYS HA H 4.069 0.008 1 1045 109 129 LYS HB2 H 1.704 0.000 2 1046 109 129 LYS HB3 H 1.703 0.008 2 1047 109 129 LYS HG2 H 1.460 0.040 2 1048 109 129 LYS HG3 H 1.502 0.000 2 1049 109 129 LYS C C 176.412 0.075 1 1050 109 129 LYS CA C 57.049 0.051 1 1051 109 129 LYS CB C 32.347 0.029 1 1052 109 129 LYS CG C 26.579 1.711 1 1053 109 129 LYS CD C 29.056 0.000 1 1054 109 129 LYS N N 130.696 0.052 1 1055 110 130 HIS H H 7.213 0.006 1 1056 110 130 HIS HA H 4.649 0.015 1 1057 110 130 HIS HB2 H 2.685 0.010 2 1058 110 130 HIS HB3 H 3.092 0.000 2 1059 110 130 HIS HD2 H 7.603 0.000 1 1060 110 130 HIS HE1 H 7.608 0.000 1 1061 110 130 HIS C C 177.260 0.056 1 1062 110 130 HIS CA C 58.551 0.116 1 1063 110 130 HIS CB C 31.241 0.072 1 1064 110 130 HIS N N 117.953 0.030 1 1065 111 131 ARG H H 9.213 0.008 1 1066 111 131 ARG HA H 4.661 0.302 1 1067 111 131 ARG HB2 H 1.995 0.008 2 1068 111 131 ARG HG2 H 1.659 0.000 2 1069 111 131 ARG HG3 H 1.669 0.000 2 1070 111 131 ARG C C 176.232 0.077 1 1071 111 131 ARG CA C 57.397 0.077 1 1072 111 131 ARG CB C 32.541 0.030 1 1073 111 131 ARG CG C 26.830 0.000 1 1074 111 131 ARG CD C 43.950 0.853 1 1075 111 131 ARG N N 125.157 0.093 1 1076 112 132 PHE H H 8.740 0.006 1 1077 112 132 PHE HA H 4.620 0.009 1 1078 112 132 PHE HB2 H 3.178 0.018 2 1079 112 132 PHE HB3 H 2.975 0.129 2 1080 112 132 PHE C C 175.451 0.000 1 1081 112 132 PHE CA C 57.206 0.051 1 1082 112 132 PHE CB C 39.798 0.025 1 1083 112 132 PHE N N 122.287 0.139 1 1084 113 133 LYS H H 8.214 0.008 1 1085 113 133 LYS HA H 3.871 0.008 1 1086 113 133 LYS HB2 H 1.744 0.008 2 1087 113 133 LYS HB3 H 1.542 0.000 2 1088 113 133 LYS HG2 H 1.311 0.000 2 1089 113 133 LYS HG3 H 1.478 0.000 2 1090 113 133 LYS HD2 H 1.714 0.000 2 1091 113 133 LYS HD3 H 1.551 0.000 2 1092 113 133 LYS HE2 H 2.985 0.000 2 1093 113 133 LYS C C 177.018 0.042 1 1094 113 133 LYS CA C 57.587 0.059 1 1095 113 133 LYS CB C 32.507 0.034 1 1096 113 133 LYS CG C 24.984 0.000 1 1097 113 133 LYS CD C 28.504 0.062 1 1098 113 133 LYS CE C 42.220 0.000 1 1099 113 133 LYS N N 125.014 0.088 1 1100 114 134 GLU H H 6.417 0.010 1 1101 114 134 GLU HA H 4.306 0.007 1 1102 114 134 GLU HB2 H 1.868 0.040 2 1103 114 134 GLU HB3 H 1.467 0.004 2 1104 114 134 GLU HG2 H 2.019 0.000 2 1105 114 134 GLU C C 175.949 0.032 1 1106 114 134 GLU CA C 54.609 0.044 1 1107 114 134 GLU CB C 26.987 0.020 1 1108 114 134 GLU CG C 36.200 0.000 1 1109 114 134 GLU N N 120.245 0.054 1 1110 115 135 LEU H H 7.609 0.007 1 1111 115 135 LEU HA H 3.653 0.009 1 1112 115 135 LEU HB2 H 0.842 0.009 2 1113 115 135 LEU HB3 H 1.701 0.013 2 1114 115 135 LEU HG H 1.358 0.000 1 1115 115 135 LEU HD1 H 0.367 0.014 2 1116 115 135 LEU HD2 H -0.134 0.000 2 1117 115 135 LEU C C 177.736 0.040 1 1118 115 135 LEU CA C 58.407 0.054 1 1119 115 135 LEU CB C 40.989 0.037 1 1120 115 135 LEU CG C 26.517 0.000 1 1121 115 135 LEU CD1 C 25.154 0.000 2 1122 115 135 LEU CD2 C 22.686 2.325 2 1123 115 135 LEU N N 122.414 0.041 1 1124 116 136 SER H H 8.065 0.006 1 1125 116 136 SER HA H 4.506 0.015 1 1126 116 136 SER HB2 H 4.033 0.017 2 1127 116 136 SER HB3 H 3.954 0.010 2 1128 116 136 SER C C 175.518 0.048 1 1129 116 136 SER CA C 59.992 0.051 1 1130 116 136 SER CB C 62.857 0.021 1 1131 116 136 SER N N 108.116 0.042 1 1132 117 137 SER H H 8.142 0.005 1 1133 117 137 SER HA H 4.627 0.011 1 1134 117 137 SER HB2 H 4.135 0.146 2 1135 117 137 SER C C 174.226 0.018 1 1136 117 137 SER CA C 59.503 0.051 1 1137 117 137 SER CB C 64.150 0.036 1 1138 117 137 SER N N 116.668 0.032 1 1139 118 138 ILE H H 8.090 0.007 1 1140 118 138 ILE HA H 3.764 0.009 1 1141 118 138 ILE HB H 2.080 0.133 1 1142 118 138 ILE HG12 H 1.518 0.000 2 1143 118 138 ILE HG13 H 1.101 0.000 2 1144 118 138 ILE HG2 H 0.794 0.009 1 1145 118 138 ILE HD1 H 1.047 0.000 1 1146 118 138 ILE C C 174.359 0.040 1 1147 118 138 ILE CA C 62.744 0.051 1 1148 118 138 ILE CB C 36.146 0.068 1 1149 118 138 ILE CG1 C 27.435 0.061 1 1150 118 138 ILE CG2 C 18.737 0.003 1 1151 118 138 ILE CD1 C 15.415 0.057 1 1152 118 138 ILE N N 121.947 0.026 1 1153 119 139 ASP H H 8.602 0.005 1 1154 119 139 ASP HA H 4.783 0.007 1 1155 119 139 ASP HB2 H 2.474 0.008 2 1156 119 139 ASP HB3 H 3.216 0.015 2 1157 119 139 ASP C C 176.064 0.060 1 1158 119 139 ASP CA C 53.460 0.065 1 1159 119 139 ASP CB C 43.107 0.010 1 1160 119 139 ASP N N 126.602 0.078 1 1161 120 140 THR H H 8.554 0.008 1 1162 120 140 THR HA H 5.148 0.009 1 1163 120 140 THR HB H 3.932 0.008 1 1164 120 140 THR HG2 H 1.097 0.009 1 1165 120 140 THR C C 170.667 0.004 1 1166 120 140 THR CA C 63.277 0.066 1 1167 120 140 THR CB C 72.788 0.029 1 1168 120 140 THR CG2 C 20.414 0.040 1 1169 120 140 THR N N 118.610 0.032 1 1170 121 141 LEU H H 9.007 0.047 1 1171 121 141 LEU HA H 5.543 0.010 1 1172 121 141 LEU HB2 H 1.328 0.010 2 1173 121 141 LEU HB3 H 1.801 0.014 2 1174 121 141 LEU HG H 1.229 0.329 1 1175 121 141 LEU HD1 H 0.879 0.008 2 1176 121 141 LEU HD2 H 0.860 0.000 2 1177 121 141 LEU C C 174.526 0.044 1 1178 121 141 LEU CA C 52.890 0.034 1 1179 121 141 LEU CB C 47.280 0.019 1 1180 121 141 LEU CG C 24.842 0.000 1 1181 121 141 LEU CD1 C 24.357 0.026 2 1182 121 141 LEU CD2 C 28.044 0.056 2 1183 121 141 LEU N N 129.024 0.976 1 1184 122 142 GLU H H 9.229 0.009 1 1185 122 142 GLU HA H 5.561 0.008 1 1186 122 142 GLU HB2 H 1.786 0.011 2 1187 122 142 GLU HB3 H 2.114 0.021 2 1188 122 142 GLU HG2 H 2.223 0.000 2 1189 122 142 GLU HG3 H 2.171 0.000 2 1190 122 142 GLU C C 175.317 0.013 1 1191 122 142 GLU CA C 55.326 0.030 1 1192 122 142 GLU CB C 34.213 0.071 1 1193 122 142 GLU CG C 37.566 0.000 1 1194 122 142 GLU N N 124.546 0.048 1 1195 123 143 ILE H H 9.094 0.007 1 1196 123 143 ILE HA H 5.189 0.010 1 1197 123 143 ILE HB H 1.675 0.004 1 1198 123 143 ILE HG12 H 1.490 0.000 2 1199 123 143 ILE HG13 H 1.358 0.000 2 1200 123 143 ILE HG2 H 1.000 0.001 1 1201 123 143 ILE HD1 H 0.749 0.000 1 1202 123 143 ILE C C 173.953 0.013 1 1203 123 143 ILE CA C 60.082 0.045 1 1204 123 143 ILE CB C 42.986 0.052 1 1205 123 143 ILE CG1 C 28.351 0.122 1 1206 123 143 ILE CG2 C 18.925 1.465 1 1207 123 143 ILE CD1 C 16.784 0.804 1 1208 123 143 ILE N N 121.159 0.058 1 1209 124 144 ASN H H 8.744 0.004 1 1210 124 144 ASN HA H 5.207 0.003 1 1211 124 144 ASN HB2 H 3.166 0.004 2 1212 124 144 ASN HB3 H 2.954 0.008 2 1213 124 144 ASN HD21 H 7.735 0.000 2 1214 124 144 ASN HD22 H 7.068 0.000 2 1215 124 144 ASN C C 173.305 0.000 1 1216 124 144 ASN CA C 51.937 0.106 1 1217 124 144 ASN CB C 41.912 0.043 1 1218 124 144 ASN N N 122.667 0.091 1 1219 124 144 ASN ND2 N 112.537 0.015 1 1220 125 145 GLY H H 8.029 0.009 1 1221 125 145 GLY HA2 H 4.732 0.018 2 1222 125 145 GLY HA3 H 3.928 0.011 2 1223 125 145 GLY C C 175.543 0.000 1 1224 125 145 GLY CA C 44.817 0.045 1 1225 125 145 GLY N N 105.771 0.020 1 1226 126 146 ASP H H 8.354 0.009 1 1227 126 146 ASP HA H 4.653 0.015 1 1228 126 146 ASP HB2 H 2.947 0.000 2 1229 126 146 ASP HB3 H 2.612 0.000 2 1230 126 146 ASP C C 175.330 0.039 1 1231 126 146 ASP CA C 54.981 0.050 1 1232 126 146 ASP CB C 41.337 0.006 1 1233 126 146 ASP N N 122.613 0.026 1 1234 127 147 ILE H H 7.894 0.009 1 1235 127 147 ILE HA H 4.744 0.016 1 1236 127 147 ILE HB H 1.244 0.000 1 1237 127 147 ILE HG12 H 1.252 0.000 2 1238 127 147 ILE HG13 H 0.345 0.000 2 1239 127 147 ILE HG2 H -0.281 0.000 1 1240 127 147 ILE HD1 H 0.278 0.000 1 1241 127 147 ILE C C 174.319 0.034 1 1242 127 147 ILE CA C 57.873 1.098 1 1243 127 147 ILE CB C 39.909 4.114 1 1244 127 147 ILE CG1 C 25.226 0.000 1 1245 127 147 ILE CG2 C 17.471 0.043 1 1246 127 147 ILE CD1 C 13.941 0.000 1 1247 127 147 ILE N N 111.675 0.028 1 1248 128 148 HIS H H 8.849 0.008 1 1249 128 148 HIS HB2 H 2.998 0.000 2 1250 128 148 HIS HB3 H 2.901 0.039 2 1251 128 148 HIS HE1 H 6.147 0.000 1 1252 128 148 HIS C C 175.652 0.501 1 1253 128 148 HIS CA C 58.894 0.000 1 1254 128 148 HIS CB C 30.875 0.179 1 1255 128 148 HIS N N 118.755 0.153 1 1256 129 149 LEU H H 8.842 0.011 1 1257 129 149 LEU C C 175.250 0.000 1 1258 129 149 LEU CA C 54.126 0.000 1 1259 129 149 LEU CB C 42.684 0.006 1 1260 129 149 LEU N N 118.855 0.068 1 1261 130 150 LEU H H 7.977 0.572 1 1262 130 150 LEU HA H 4.400 0.080 1 1263 130 150 LEU HB2 H 1.467 0.369 2 1264 130 150 LEU HB3 H 1.394 0.007 2 1265 130 150 LEU HD2 H 0.746 0.025 2 1266 130 150 LEU C C 176.873 0.000 1 1267 130 150 LEU CA C 57.552 2.585 1 1268 130 150 LEU CB C 39.869 4.707 1 1269 130 150 LEU CG C 27.128 0.000 1 1270 130 150 LEU CD1 C 25.063 0.000 2 1271 130 150 LEU CD2 C 23.113 0.046 2 1272 130 150 LEU N N 120.050 0.844 1 1273 131 151 GLU H H 7.683 0.005 1 1274 131 151 GLU HA H 4.463 0.007 1 1275 131 151 GLU HB2 H 1.890 0.211 2 1276 131 151 GLU HB3 H 1.931 0.138 2 1277 131 151 GLU HG2 H 2.243 0.008 2 1278 131 151 GLU C C 173.488 0.039 1 1279 131 151 GLU CA C 56.757 0.049 1 1280 131 151 GLU CB C 34.412 0.072 1 1281 131 151 GLU CG C 37.094 0.028 1 1282 131 151 GLU N N 116.900 0.039 1 1283 132 152 VAL H H 8.117 0.007 1 1284 132 152 VAL HA H 5.071 0.012 1 1285 132 152 VAL HB H 1.753 0.017 1 1286 132 152 VAL HG1 H 0.796 0.005 2 1287 132 152 VAL HG2 H 0.618 0.010 2 1288 132 152 VAL C C 174.983 0.016 1 1289 132 152 VAL CA C 60.954 0.042 1 1290 132 152 VAL CB C 35.007 0.103 1 1291 132 152 VAL CG1 C 21.609 0.000 2 1292 132 152 VAL CG2 C 22.154 0.065 2 1293 132 152 VAL N N 122.663 0.038 1 1294 133 153 ARG H H 8.910 0.005 1 1295 133 153 ARG HA H 5.107 0.006 1 1296 133 153 ARG HB2 H 1.791 0.000 2 1297 133 153 ARG HB3 H 2.012 0.009 2 1298 133 153 ARG HG2 H 1.796 0.000 2 1299 133 153 ARG HG3 H 1.675 0.011 2 1300 133 153 ARG HD2 H 3.204 0.000 2 1301 133 153 ARG HD3 H 3.213 0.000 2 1302 133 153 ARG C C 174.286 0.053 1 1303 133 153 ARG CA C 54.606 0.051 1 1304 133 153 ARG CB C 35.224 0.024 1 1305 133 153 ARG CG C 27.758 0.042 1 1306 133 153 ARG CD C 43.510 0.043 1 1307 133 153 ARG N N 124.016 0.026 1 1308 134 154 SER H H 8.530 0.027 1 1309 134 154 SER HA H 5.500 0.006 1 1310 134 154 SER HB2 H 3.874 0.005 2 1311 134 154 SER HB3 H 3.785 0.013 2 1312 134 154 SER C C 173.034 0.028 1 1313 134 154 SER CA C 56.925 0.052 1 1314 134 154 SER CB C 66.003 0.068 1 1315 134 154 SER N N 115.125 0.042 1 1316 135 155 TRP H H 8.812 0.006 1 1317 135 155 TRP HA H 4.694 0.000 1 1318 135 155 TRP HB2 H 3.475 0.000 2 1319 135 155 TRP HB3 H 3.314 0.000 2 1320 135 155 TRP HE1 H 10.401 0.000 1 1321 135 155 TRP C C 179.013 0.000 1 1322 135 155 TRP CA C 60.059 0.000 1 1323 135 155 TRP CB C 30.036 0.000 1 1324 135 155 TRP N N 130.475 0.028 1 1325 135 155 TRP NE1 N 128.480 0.000 1 stop_ save_