data_18711 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; TBA ; _BMRB_accession_number 18711 _BMRB_flat_file_name bmr18711.str _Entry_type original _Submission_date 2012-09-12 _Accession_date 2012-09-12 _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 Mueller R. . . 2 Kern Thomas . . 3 Graewert M. . . 4 Madl T. . . 5 Peschek J. . . 6 Groll M. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 527 "13C chemical shifts" 311 "15N chemical shifts" 95 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-06-10 original author . stop_ _Original_release_date 2013-06-10 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title TBA _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mueller R. . . 2 Kern Thomas . . 3 Graewert M. . . 4 Madl T. . . 5 Peschek J. . . 6 Groll M. . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name CH3CS _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CH3CS $CH3CS stop_ _System_molecular_weight 11252.8084 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_CH3CS _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CH3CS _Molecular_mass 11252.8084 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 102 _Mol_residue_sequence ; MGDILTFTIPPSFADIFLSK SANLTCLVSNLATYETLNIS WASQSGEPLETKIKVMESHP NGTFSAKGVASVSVEDWNNR KEFVCTVTHRDLPSPQKKFI SK ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 ASP 4 ILE 5 LEU 6 THR 7 PHE 8 THR 9 ILE 10 PRO 11 PRO 12 SER 13 PHE 14 ALA 15 ASP 16 ILE 17 PHE 18 LEU 19 SER 20 LYS 21 SER 22 ALA 23 ASN 24 LEU 25 THR 26 CYS 27 LEU 28 VAL 29 SER 30 ASN 31 LEU 32 ALA 33 THR 34 TYR 35 GLU 36 THR 37 LEU 38 ASN 39 ILE 40 SER 41 TRP 42 ALA 43 SER 44 GLN 45 SER 46 GLY 47 GLU 48 PRO 49 LEU 50 GLU 51 THR 52 LYS 53 ILE 54 LYS 55 VAL 56 MET 57 GLU 58 SER 59 HIS 60 PRO 61 ASN 62 GLY 63 THR 64 PHE 65 SER 66 ALA 67 LYS 68 GLY 69 VAL 70 ALA 71 SER 72 VAL 73 SER 74 VAL 75 GLU 76 ASP 77 TRP 78 ASN 79 ASN 80 ARG 81 LYS 82 GLU 83 PHE 84 VAL 85 CYS 86 THR 87 VAL 88 THR 89 HIS 90 ARG 91 ASP 92 LEU 93 PRO 94 SER 95 PRO 96 GLN 97 LYS 98 LYS 99 PHE 100 ILE 101 SER 102 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-12-21 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 4BA8 "High Resolution Nmr Structure Of The C Mu3 Domain From Igm" 100.00 102 100.00 100.00 5.65e-68 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $CH3CS Mouse 10090 Eukaryota Metazoa Mus musculus 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 $CH3CS 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_new_1 _Saveframe_category sample _Sample_type solution _Details 'C mu3 0.3mM' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CH3CS 0.3 mM '[U-13C; U-15N]' stop_ save_ ############################ # Computer software used # ############################ save_AutoDep _Saveframe_category software _Name AutoDep _Version 4.3 loop_ _Vendor _Address _Electronic_address PDBe . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CCPNMR_ANALYSIS _Saveframe_category software _Name ANALYSIS _Version 2. loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version any loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version any loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_NMRPIPE _Saveframe_category software _Name NMRPipe _Version any loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version any loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_ARIA _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_BRUKER_AVANCE-600 _Saveframe_category NMR_spectrometer _Manufacturer BRUKER _Model AVANCE _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '15N HSQC' _Sample_label $sample_new_1 save_ save_13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '13C HSQC' _Sample_label $sample_new_1 save_ save_15N_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '15N NOESY' _Sample_label $sample_new_1 save_ save_13C_NOESY_ALIPHATICS_4 _Saveframe_category NMR_applied_experiment _Experiment_name '13C NOESY ALIPHATICS' _Sample_label $sample_new_1 save_ save_13C_NOESY_AROMATICS_5 _Saveframe_category NMR_applied_experiment _Experiment_name '13C NOESY AROMATICS' _Sample_label $sample_new_1 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_new_1 _Saveframe_category sample_conditions _Details 'pH [6.8], temp [298.0], pressure [0.0], ionStrength [50.0]' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50.000 . mM pH 6.800 . pH pressure 1 . atm temperature 298.000 . 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 _Saveframe_category assigned_chemical_shifts _Details 'Origin xeasy file /ms/data1/tkern/projects/CH3CS/Cyana/runPDB/hCH.prot' loop_ _Experiment_label '15N HSQC' '13C HSQC' stop_ loop_ _Sample_label $sample_new_1 stop_ _Sample_conditions_label $sample_conditions_new_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name CH3CS _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 3 3 ASP H H 8.309 0.020 1 2 3 3 ASP HA H 4.732 0.020 1 3 3 3 ASP HB2 H 2.664 0.020 2 4 3 3 ASP HB3 H 2.436 0.020 2 5 3 3 ASP CA C 54.527 0.200 1 6 3 3 ASP CB C 41.885 0.023 1 7 3 3 ASP N N 120.200 0.200 1 8 4 4 ILE H H 8.172 0.018 1 9 4 4 ILE HA H 3.971 0.049 1 10 4 4 ILE HB H 1.453 0.011 1 11 4 4 ILE HG12 H 1.667 0.015 2 12 4 4 ILE HG13 H 0.678 0.020 2 13 4 4 ILE HG2 H 0.657 0.006 1 14 4 4 ILE HD1 H 0.467 0.008 1 15 4 4 ILE CA C 63.472 0.197 1 16 4 4 ILE CB C 38.968 0.180 1 17 4 4 ILE CG1 C 29.239 0.108 1 18 4 4 ILE CG2 C 17.399 0.200 1 19 4 4 ILE CD1 C 14.195 0.147 1 20 4 4 ILE N N 123.261 0.021 1 21 5 5 LEU H H 7.773 0.041 1 22 5 5 LEU HA H 4.701 0.008 1 23 5 5 LEU HB2 H 1.604 0.020 2 24 5 5 LEU HB3 H 1.279 0.020 2 25 5 5 LEU HG H 1.594 0.020 1 26 5 5 LEU HD1 H 0.928 0.020 2 27 5 5 LEU HD2 H 0.818 0.020 2 28 5 5 LEU CA C 53.915 0.200 1 29 5 5 LEU CB C 45.474 0.072 1 30 5 5 LEU CG C 26.752 0.368 1 31 5 5 LEU CD1 C 25.541 0.108 2 32 5 5 LEU CD2 C 23.835 0.055 2 33 5 5 LEU N N 129.330 0.031 1 34 6 6 THR H H 7.782 0.017 1 35 6 6 THR HA H 5.389 0.002 1 36 6 6 THR HB H 3.579 0.021 1 37 6 6 THR HG2 H 0.908 0.008 1 38 6 6 THR CA C 61.119 0.072 1 39 6 6 THR CB C 71.424 0.103 1 40 6 6 THR CG2 C 23.182 0.020 1 41 6 6 THR N N 116.088 0.117 1 42 7 7 PHE H H 9.393 0.012 1 43 7 7 PHE HA H 5.008 0.003 1 44 7 7 PHE HB2 H 3.264 0.015 2 45 7 7 PHE HB3 H 2.849 0.021 2 46 7 7 PHE CA C 56.452 0.160 1 47 7 7 PHE CB C 43.021 0.234 1 48 7 7 PHE N N 122.217 0.039 1 49 8 8 THR H H 8.787 0.020 1 50 8 8 THR HA H 5.355 0.002 1 51 8 8 THR HB H 4.324 0.001 1 52 8 8 THR HG2 H 1.102 0.028 1 53 8 8 THR CA C 59.408 0.093 1 54 8 8 THR CB C 71.169 0.140 1 55 8 8 THR CG2 C 24.468 0.071 1 56 8 8 THR N N 111.047 0.025 1 57 9 9 ILE H H 8.912 0.025 1 58 9 9 ILE HB H 1.719 0.016 1 59 9 9 ILE HG12 H 1.431 0.005 2 60 9 9 ILE HG13 H 1.166 0.020 2 61 9 9 ILE HG2 H 1.082 0.013 1 62 9 9 ILE HD1 H 0.842 0.006 1 63 9 9 ILE CA C 58.109 0.200 1 64 9 9 ILE CB C 41.897 0.045 1 65 9 9 ILE CG1 C 27.804 0.161 1 66 9 9 ILE CG2 C 17.273 0.012 1 67 9 9 ILE CD1 C 14.164 0.022 1 68 9 9 ILE N N 123.802 0.060 1 69 10 10 PRO HB2 H 2.629 0.020 2 70 10 10 PRO HB3 H 2.194 0.020 2 71 10 10 PRO HG2 H 2.295 0.020 2 72 10 10 PRO HG3 H 2.083 0.001 2 73 10 10 PRO HD2 H 3.974 0.020 1 74 10 10 PRO HD3 H 3.974 0.020 1 75 10 10 PRO CA C 61.570 0.200 1 76 10 10 PRO CB C 32.001 0.200 1 77 10 10 PRO CG C 26.553 0.200 1 78 10 10 PRO CD C 51.960 0.200 1 79 11 11 PRO HA H 4.413 0.014 1 80 11 11 PRO HB2 H 1.986 0.005 2 81 11 11 PRO HB3 H 1.401 0.026 2 82 11 11 PRO HG2 H 0.647 0.028 2 83 11 11 PRO HG3 H 0.493 0.010 2 84 11 11 PRO HD2 H 2.643 0.027 2 85 11 11 PRO HD3 H 2.563 0.020 2 86 11 11 PRO CA C 62.065 0.191 1 87 11 11 PRO CB C 32.159 0.148 1 88 11 11 PRO CG C 26.379 0.069 1 89 11 11 PRO CD C 49.824 0.042 1 90 12 12 SER H H 8.741 0.010 1 91 12 12 SER HA H 4.501 0.002 1 92 12 12 SER HB2 H 4.162 0.020 2 93 12 12 SER HB3 H 3.938 0.007 2 94 12 12 SER CA C 57.150 0.059 1 95 12 12 SER CB C 65.294 0.093 1 96 12 12 SER N N 117.650 0.060 1 97 13 13 PHE H H 8.761 0.009 1 98 13 13 PHE HA H 4.310 0.002 1 99 13 13 PHE HB2 H 3.190 0.002 2 100 13 13 PHE HB3 H 3.120 0.020 2 101 13 13 PHE CA C 61.183 0.046 1 102 13 13 PHE CB C 39.093 0.008 1 103 13 13 PHE N N 122.596 0.076 1 104 14 14 ALA H H 8.336 0.005 1 105 14 14 ALA HA H 4.078 0.020 1 106 14 14 ALA HB H 1.402 0.020 1 107 14 14 ALA CA C 54.903 0.153 1 108 14 14 ALA CB C 18.750 0.022 1 109 14 14 ALA N N 120.884 0.049 1 110 15 15 ASP H H 7.734 0.005 1 111 15 15 ASP HA H 4.410 0.020 1 112 15 15 ASP HB2 H 2.800 0.020 1 113 15 15 ASP HB3 H 2.800 0.020 1 114 15 15 ASP CA C 56.861 0.038 1 115 15 15 ASP CB C 41.424 0.015 1 116 15 15 ASP N N 117.921 0.027 1 117 16 16 ILE H H 7.669 0.018 1 118 16 16 ILE HA H 3.856 0.022 1 119 16 16 ILE HB H 1.792 0.006 1 120 16 16 ILE HG12 H 1.416 0.006 2 121 16 16 ILE HG13 H 0.972 0.031 2 122 16 16 ILE HG2 H 0.647 0.001 1 123 16 16 ILE HD1 H 0.667 0.001 1 124 16 16 ILE CA C 63.491 0.092 1 125 16 16 ILE CB C 38.461 0.042 1 126 16 16 ILE CG1 C 28.166 0.085 1 127 16 16 ILE CG2 C 17.810 0.032 1 128 16 16 ILE CD1 C 13.553 0.102 1 129 16 16 ILE N N 118.424 0.024 1 130 17 17 PHE H H 8.112 0.046 1 131 17 17 PHE HA H 4.273 0.002 1 132 17 17 PHE HB2 H 2.918 0.004 2 133 17 17 PHE HB3 H 2.772 0.001 2 134 17 17 PHE CA C 60.301 0.112 1 135 17 17 PHE CB C 39.467 0.038 1 136 17 17 PHE N N 119.858 0.012 1 137 18 18 LEU H H 8.029 0.039 1 138 18 18 LEU HA H 4.236 0.005 1 139 18 18 LEU HB2 H 1.806 0.009 2 140 18 18 LEU HB3 H 1.594 0.003 2 141 18 18 LEU HG H 1.533 0.020 1 142 18 18 LEU HD1 H 0.891 0.011 2 143 18 18 LEU HD2 H 0.842 0.010 2 144 18 18 LEU CA C 56.435 0.113 1 145 18 18 LEU CB C 42.621 0.050 1 146 18 18 LEU CG C 27.163 0.237 1 147 18 18 LEU CD1 C 25.262 0.193 2 148 18 18 LEU CD2 C 23.566 0.089 2 149 18 18 LEU N N 118.630 0.027 1 150 19 19 SER H H 7.949 0.024 1 151 19 19 SER HA H 4.423 0.020 1 152 19 19 SER HB2 H 3.931 0.020 1 153 19 19 SER HB3 H 3.931 0.020 1 154 19 19 SER CA C 58.870 0.105 1 155 19 19 SER CB C 64.586 0.039 1 156 19 19 SER N N 113.426 0.098 1 157 20 20 LYS H H 8.163 0.001 1 158 20 20 LYS HA H 4.153 0.033 1 159 20 20 LYS HB2 H 1.919 0.022 1 160 20 20 LYS HB3 H 1.919 0.022 1 161 20 20 LYS HG2 H 1.366 0.020 1 162 20 20 LYS HG3 H 1.366 0.020 1 163 20 20 LYS HD2 H 1.639 0.016 1 164 20 20 LYS HD3 H 1.639 0.016 1 165 20 20 LYS HE2 H 2.945 0.001 1 166 20 20 LYS HE3 H 2.945 0.001 1 167 20 20 LYS CA C 57.291 0.129 1 168 20 20 LYS CB C 31.248 0.239 1 169 20 20 LYS CG C 25.234 0.147 1 170 20 20 LYS CD C 29.244 0.092 1 171 20 20 LYS CE C 42.709 0.001 1 172 20 20 LYS N N 118.625 0.107 1 173 21 21 SER H H 7.934 0.005 1 174 21 21 SER HA H 4.748 0.006 1 175 21 21 SER HB2 H 3.552 0.020 2 176 21 21 SER HB3 H 3.475 0.020 2 177 21 21 SER CA C 57.598 0.200 1 178 21 21 SER CB C 65.632 0.093 1 179 21 21 SER N N 114.070 0.082 1 180 22 22 ALA H H 8.769 0.002 1 181 22 22 ALA HA H 4.182 0.020 1 182 22 22 ALA HB H 0.615 0.020 1 183 22 22 ALA CA C 50.511 0.051 1 184 22 22 ALA CB C 20.428 0.035 1 185 22 22 ALA N N 124.935 0.031 1 186 23 23 ASN H H 8.108 0.019 1 187 23 23 ASN HA H 4.996 0.006 1 188 23 23 ASN HB2 H 2.489 0.017 2 189 23 23 ASN HB3 H 2.053 0.020 2 190 23 23 ASN HD21 H 7.363 0.010 1 191 23 23 ASN HD22 H 6.682 0.003 1 192 23 23 ASN CA C 52.488 0.148 1 193 23 23 ASN CB C 39.141 0.071 1 194 23 23 ASN N N 119.759 0.056 1 195 23 23 ASN ND2 N 113.206 0.088 1 196 24 24 LEU H H 8.893 0.020 1 197 24 24 LEU HA H 3.888 0.028 1 198 24 24 LEU HB2 H 0.162 0.011 2 199 24 24 LEU HB3 H -0.066 0.020 2 200 24 24 LEU HG H 0.683 0.032 1 201 24 24 LEU HD1 H -0.517 0.009 2 202 24 24 LEU HD2 H -0.124 0.013 2 203 24 24 LEU CA C 53.626 0.124 1 204 24 24 LEU CB C 42.303 0.089 1 205 24 24 LEU CG C 25.660 0.177 1 206 24 24 LEU CD1 C 25.461 0.153 2 207 24 24 LEU CD2 C 22.959 0.038 2 208 24 24 LEU N N 124.702 0.068 1 209 25 25 THR H H 7.285 0.006 1 210 25 25 THR HA H 4.925 0.003 1 211 25 25 THR HB H 4.100 0.020 1 212 25 25 THR HG2 H 1.090 0.020 1 213 25 25 THR CA C 63.298 0.200 1 214 25 25 THR CB C 70.018 0.006 1 215 25 25 THR CG2 C 21.801 0.200 1 216 25 25 THR N N 116.160 0.134 1 217 26 26 CYS H H 9.641 0.007 1 218 26 26 CYS HA H 5.138 0.020 1 219 26 26 CYS HB2 H 3.191 0.020 2 220 26 26 CYS HB3 H 2.730 0.010 2 221 26 26 CYS CA C 53.799 0.053 1 222 26 26 CYS CB C 41.269 0.065 1 223 26 26 CYS N N 132.201 0.068 1 224 27 27 LEU H H 9.520 0.011 1 225 27 27 LEU HA H 5.068 0.013 1 226 27 27 LEU HB2 H 1.797 0.016 2 227 27 27 LEU HB3 H 1.129 0.033 2 228 27 27 LEU HG H 1.552 0.006 1 229 27 27 LEU HD1 H 0.798 0.020 2 230 27 27 LEU HD2 H 0.843 0.005 2 231 27 27 LEU CA C 54.866 0.171 1 232 27 27 LEU CB C 45.678 0.095 1 233 27 27 LEU CG C 28.343 0.080 1 234 27 27 LEU CD1 C 25.908 0.088 2 235 27 27 LEU CD2 C 24.933 0.359 2 236 27 27 LEU N N 131.109 0.069 1 237 28 28 VAL H H 9.266 0.042 1 238 28 28 VAL HA H 5.171 0.002 1 239 28 28 VAL HB H 1.847 0.004 1 240 28 28 VAL HG1 H 0.921 0.004 2 241 28 28 VAL HG2 H 0.883 0.004 2 242 28 28 VAL CA C 60.654 0.052 1 243 28 28 VAL CB C 34.849 0.079 1 244 28 28 VAL CG1 C 23.005 0.074 2 245 28 28 VAL CG2 C 22.742 0.050 2 246 28 28 VAL N N 126.399 0.084 1 247 29 29 SER H H 9.292 0.006 1 248 29 29 SER HA H 5.238 0.020 1 249 29 29 SER HB2 H 3.915 0.001 1 250 29 29 SER HB3 H 3.915 0.001 1 251 29 29 SER CA C 57.099 0.200 1 252 29 29 SER CB C 67.061 0.002 1 253 29 29 SER N N 120.642 0.013 1 254 30 30 ASN H H 8.630 0.007 1 255 30 30 ASN HA H 4.149 0.031 1 256 30 30 ASN HB2 H 3.250 0.061 2 257 30 30 ASN HB3 H 2.853 0.001 2 258 30 30 ASN HD21 H 7.479 0.020 1 259 30 30 ASN HD22 H 6.788 0.009 1 260 30 30 ASN CA C 53.939 0.046 1 261 30 30 ASN CB C 37.606 0.490 1 262 30 30 ASN N N 114.908 0.047 1 263 30 30 ASN ND2 N 111.037 0.047 1 264 31 31 LEU H H 8.177 0.036 1 265 31 31 LEU HA H 4.055 0.018 1 266 31 31 LEU HB2 H 1.666 0.020 2 267 31 31 LEU HB3 H 1.192 0.020 2 268 31 31 LEU HG H 1.362 0.020 1 269 31 31 LEU HD1 H 0.714 0.027 2 270 31 31 LEU HD2 H 0.478 0.007 2 271 31 31 LEU CA C 54.660 0.040 1 272 31 31 LEU CB C 43.550 0.065 1 273 31 31 LEU CG C 26.998 0.247 1 274 31 31 LEU CD1 C 26.914 0.125 2 275 31 31 LEU CD2 C 24.175 0.129 2 276 31 31 LEU N N 116.404 0.088 1 277 32 32 ALA H H 9.826 0.012 1 278 32 32 ALA HA H 4.449 0.020 1 279 32 32 ALA HB H 1.539 0.020 1 280 32 32 ALA CA C 53.691 0.057 1 281 32 32 ALA CB C 19.879 0.200 1 282 32 32 ALA N N 124.291 0.030 1 283 33 33 THR H H 7.300 0.020 1 284 33 33 THR HG2 H 1.266 0.011 1 285 33 33 THR CA C 58.992 0.200 1 286 33 33 THR CG2 C 20.066 0.126 1 287 33 33 THR N N 105.198 0.330 1 288 34 34 TYR HA H 4.472 0.020 1 289 34 34 TYR HB2 H 2.760 0.020 1 290 34 34 TYR HB3 H 2.760 0.020 1 291 34 34 TYR HE1 H 6.543 0.003 3 292 34 34 TYR HE2 H 6.543 0.003 3 293 34 34 TYR CA C 55.325 0.001 1 294 34 34 TYR CB C 38.907 0.200 1 295 34 34 TYR CE1 C 118.746 0.200 3 296 34 34 TYR CE2 C 118.746 0.200 3 297 37 37 LEU HB2 H 2.123 0.009 2 298 37 37 LEU HB3 H 1.375 0.006 2 299 37 37 LEU HG H 1.405 0.029 1 300 37 37 LEU HD1 H 0.885 0.045 2 301 37 37 LEU HD2 H 1.046 0.011 2 302 37 37 LEU CA C 55.873 0.200 1 303 37 37 LEU CB C 44.246 0.140 1 304 37 37 LEU CG C 27.794 0.001 1 305 37 37 LEU CD1 C 27.225 0.024 2 306 37 37 LEU CD2 C 23.418 0.029 2 307 38 38 ASN H H 9.092 0.020 1 308 38 38 ASN HA H 4.844 0.020 1 309 38 38 ASN HB2 H 2.798 0.020 2 310 38 38 ASN HB3 H 2.543 0.020 2 311 38 38 ASN HD21 H 7.428 0.025 1 312 38 38 ASN HD22 H 6.852 0.020 1 313 38 38 ASN CA C 53.866 0.200 1 314 38 38 ASN CB C 41.918 0.089 1 315 38 38 ASN N N 125.142 0.007 1 316 38 38 ASN ND2 N 112.186 0.200 1 317 39 39 ILE H H 7.178 0.020 1 318 39 39 ILE HA H 4.506 0.027 1 319 39 39 ILE HB H 1.373 0.020 1 320 39 39 ILE HG12 H 1.420 0.020 2 321 39 39 ILE HG13 H 0.884 0.023 2 322 39 39 ILE HG2 H 0.665 0.020 1 323 39 39 ILE HD1 H 0.739 0.003 1 324 39 39 ILE CA C 61.084 0.043 1 325 39 39 ILE CB C 41.552 0.034 1 326 39 39 ILE CG1 C 27.355 0.104 1 327 39 39 ILE CG2 C 18.472 0.033 1 328 39 39 ILE CD1 C 14.984 0.031 1 329 39 39 ILE N N 121.974 0.075 1 330 40 40 SER H H 8.530 0.020 1 331 40 40 SER HA H 4.816 0.004 1 332 40 40 SER HB2 H 3.744 0.020 2 333 40 40 SER HB3 H 3.664 0.020 2 334 40 40 SER CA C 56.843 0.001 1 335 40 40 SER CB C 65.753 0.060 1 336 40 40 SER N N 119.448 0.005 1 337 41 41 TRP H H 8.004 0.007 1 338 41 41 TRP HA H 5.488 0.020 1 339 41 41 TRP HB2 H 2.881 0.003 1 340 41 41 TRP HB3 H 2.881 0.003 1 341 41 41 TRP HD1 H 6.945 0.020 1 342 41 41 TRP HE1 H 8.742 0.020 1 343 41 41 TRP HE3 H 7.488 0.658 1 344 41 41 TRP HZ2 H 6.847 0.684 1 345 41 41 TRP HZ3 H 6.861 0.020 1 346 41 41 TRP CA C 56.779 0.200 1 347 41 41 TRP CB C 33.092 0.001 1 348 41 41 TRP CD1 C 127.402 0.200 1 349 41 41 TRP CE3 C 121.862 0.238 1 350 41 41 TRP CZ2 C 113.976 0.200 1 351 41 41 TRP CZ3 C 122.753 0.200 1 352 41 41 TRP N N 125.960 0.038 1 353 41 41 TRP NE1 N 125.447 0.200 1 354 42 42 ALA H H 9.188 0.001 1 355 42 42 ALA HA H 5.278 0.020 1 356 42 42 ALA HB H 1.321 0.020 1 357 42 42 ALA CA C 51.590 0.442 1 358 42 42 ALA CB C 24.140 0.012 1 359 42 42 ALA N N 121.368 0.018 1 360 43 43 SER H H 8.910 0.001 1 361 43 43 SER HA H 5.119 0.020 1 362 43 43 SER HB2 H 4.419 0.002 2 363 43 43 SER HB3 H 4.091 0.020 2 364 43 43 SER CA C 57.758 0.200 1 365 43 43 SER CB C 65.533 0.150 1 366 43 43 SER N N 114.478 0.018 1 367 44 44 GLN H H 8.611 0.014 1 368 44 44 GLN HA H 4.044 0.005 1 369 44 44 GLN HB2 H 2.158 0.005 1 370 44 44 GLN HB3 H 2.158 0.005 1 371 44 44 GLN HG2 H 2.470 0.020 2 372 44 44 GLN HG3 H 2.404 0.020 2 373 44 44 GLN HE21 H 7.520 0.001 1 374 44 44 GLN HE22 H 6.684 0.004 1 375 44 44 GLN CA C 59.153 0.047 1 376 44 44 GLN CB C 28.642 0.049 1 377 44 44 GLN CG C 33.450 0.207 1 378 44 44 GLN N N 122.794 0.007 1 379 44 44 GLN NE2 N 111.456 0.016 1 380 45 45 SER H H 8.007 0.020 1 381 45 45 SER HA H 4.417 0.004 1 382 45 45 SER HB2 H 4.120 0.020 2 383 45 45 SER HB3 H 3.846 0.015 2 384 45 45 SER CA C 58.698 0.086 1 385 45 45 SER CB C 63.576 0.068 1 386 45 45 SER N N 111.236 0.200 1 387 46 46 GLY H H 8.006 0.001 1 388 46 46 GLY HA2 H 4.324 0.020 2 389 46 46 GLY HA3 H 3.623 0.020 2 390 46 46 GLY CA C 45.390 0.035 1 391 46 46 GLY N N 110.195 0.010 1 392 47 47 GLU H H 7.935 0.010 1 393 47 47 GLU HA H 4.591 0.020 1 394 47 47 GLU HB2 H 2.085 0.020 2 395 47 47 GLU HB3 H 2.000 0.020 2 396 47 47 GLU HG2 H 2.273 0.020 1 397 47 47 GLU HG3 H 2.273 0.020 1 398 47 47 GLU CA C 54.720 0.203 1 399 47 47 GLU CB C 29.788 0.021 1 400 47 47 GLU CG C 36.160 0.033 1 401 47 47 GLU N N 123.638 0.044 1 402 48 48 PRO HA H 4.661 0.008 1 403 48 48 PRO HB2 H 1.990 0.009 2 404 48 48 PRO HB3 H 2.361 0.011 2 405 48 48 PRO HG2 H 2.178 0.005 2 406 48 48 PRO HG3 H 2.052 0.020 2 407 48 48 PRO HD2 H 4.109 0.003 2 408 48 48 PRO HD3 H 3.782 0.010 2 409 48 48 PRO CA C 63.461 0.142 1 410 48 48 PRO CB C 32.873 0.099 1 411 48 48 PRO CG C 27.699 0.141 1 412 48 48 PRO CD C 51.316 0.017 1 413 49 49 LEU H H 8.600 0.005 1 414 49 49 LEU HA H 4.735 0.016 1 415 49 49 LEU HB2 H 1.459 0.010 2 416 49 49 LEU HB3 H 1.358 0.030 2 417 49 49 LEU HG H 1.727 0.003 1 418 49 49 LEU HD1 H 0.774 0.006 2 419 49 49 LEU HD2 H 0.948 0.020 2 420 49 49 LEU CA C 53.310 0.200 1 421 49 49 LEU CB C 44.063 0.091 1 422 49 49 LEU CG C 27.708 0.148 1 423 49 49 LEU CD1 C 26.510 0.041 2 424 49 49 LEU CD2 C 23.799 0.084 2 425 49 49 LEU N N 122.883 0.016 1 426 50 50 GLU H H 8.838 0.023 1 427 50 50 GLU HA H 4.179 0.025 1 428 50 50 GLU HB2 H 2.036 0.020 1 429 50 50 GLU HB3 H 2.036 0.020 1 430 50 50 GLU HG2 H 2.312 0.020 2 431 50 50 GLU HG3 H 2.155 0.001 2 432 50 50 GLU CA C 58.399 0.109 1 433 50 50 GLU CB C 29.698 0.085 1 434 50 50 GLU CG C 36.412 0.176 1 435 50 50 GLU N N 125.617 0.076 1 436 51 51 THR H H 9.082 0.001 1 437 51 51 THR HA H 4.965 0.020 1 438 51 51 THR HB H 4.304 0.020 1 439 51 51 THR HG2 H 1.051 0.020 1 440 51 51 THR CA C 62.768 0.200 1 441 51 51 THR CB C 71.763 0.029 1 442 51 51 THR CG2 C 21.601 0.116 1 443 51 51 THR N N 125.060 0.103 1 444 52 52 LYS H H 8.906 0.005 1 445 52 52 LYS HA H 4.691 0.007 1 446 52 52 LYS HB2 H 1.801 0.020 1 447 52 52 LYS HB3 H 1.801 0.020 1 448 52 52 LYS HG2 H 1.453 0.020 1 449 52 52 LYS HG3 H 1.453 0.020 1 450 52 52 LYS HD2 H 1.665 0.002 1 451 52 52 LYS HD3 H 1.665 0.002 1 452 52 52 LYS HE2 H 2.949 0.020 1 453 52 52 LYS HE3 H 2.949 0.020 1 454 52 52 LYS CA C 55.180 0.200 1 455 52 52 LYS CB C 34.168 0.023 1 456 52 52 LYS CG C 25.273 0.044 1 457 52 52 LYS CD C 29.240 0.036 1 458 52 52 LYS CE C 42.511 0.001 1 459 52 52 LYS N N 128.089 0.084 1 460 53 53 ILE H H 9.012 0.038 1 461 53 53 ILE HA H 5.302 0.030 1 462 53 53 ILE HB H 1.753 0.020 1 463 53 53 ILE HG12 H 0.914 0.020 1 464 53 53 ILE HG13 H 0.914 0.020 1 465 53 53 ILE HG2 H 0.738 0.021 1 466 53 53 ILE HD1 H 1.023 0.055 1 467 53 53 ILE CA C 60.706 0.101 1 468 53 53 ILE CB C 40.500 0.133 1 469 53 53 ILE CG1 C 28.618 0.200 1 470 53 53 ILE CG2 C 17.365 0.107 1 471 53 53 ILE CD1 C 14.365 0.055 1 472 53 53 ILE N N 126.567 0.066 1 473 54 54 LYS H H 8.751 0.020 1 474 54 54 LYS HA H 4.678 0.001 1 475 54 54 LYS HB2 H 1.768 0.020 2 476 54 54 LYS HB3 H 1.666 0.020 2 477 54 54 LYS HG2 H 1.365 0.010 1 478 54 54 LYS HG3 H 1.365 0.010 1 479 54 54 LYS HD2 H 1.648 0.020 1 480 54 54 LYS HD3 H 1.648 0.020 1 481 54 54 LYS HE2 H 2.944 0.020 1 482 54 54 LYS HE3 H 2.944 0.020 1 483 54 54 LYS CA C 55.197 0.200 1 484 54 54 LYS CB C 35.886 0.142 1 485 54 54 LYS CG C 25.130 0.083 1 486 54 54 LYS CD C 29.446 0.200 1 487 54 54 LYS CE C 42.484 0.043 1 488 54 54 LYS N N 128.426 0.200 1 489 55 55 VAL H H 8.692 0.020 1 490 55 55 VAL HA H 4.144 0.020 1 491 55 55 VAL HB H 1.811 0.020 1 492 55 55 VAL HG1 H 0.660 0.001 1 493 55 55 VAL HG2 H 0.660 0.001 1 494 55 55 VAL CA C 62.950 0.001 1 495 55 55 VAL CB C 32.694 0.001 1 496 55 55 VAL CG1 C 21.171 0.001 1 497 55 55 VAL CG2 C 21.171 0.001 1 498 55 55 VAL N N 125.847 0.200 1 499 56 56 MET HA H 4.063 0.020 1 500 56 56 MET HB2 H 2.131 0.001 1 501 56 56 MET HB3 H 2.131 0.001 1 502 56 56 MET HG2 H 2.614 0.020 1 503 56 56 MET HG3 H 2.614 0.020 1 504 56 56 MET CA C 55.723 0.200 1 505 56 56 MET CB C 33.474 0.200 1 506 56 56 MET CG C 31.369 0.001 1 507 57 57 GLU HA H 4.831 0.021 1 508 57 57 GLU HB2 H 2.057 0.020 2 509 57 57 GLU HB3 H 1.972 0.020 2 510 57 57 GLU HG2 H 2.548 0.020 1 511 57 57 GLU HG3 H 2.548 0.020 1 512 57 57 GLU CA C 54.795 0.200 1 513 57 57 GLU CB C 35.916 0.177 1 514 57 57 GLU CG C 32.017 0.045 1 515 58 58 SER H H 8.805 0.020 1 516 58 58 SER HA H 5.141 0.020 1 517 58 58 SER HB2 H 3.844 0.020 1 518 58 58 SER HB3 H 3.844 0.020 1 519 58 58 SER CA C 57.369 0.025 1 520 58 58 SER CB C 66.989 0.200 1 521 58 58 SER N N 123.126 0.200 1 522 59 59 HIS H H 8.845 0.003 1 523 59 59 HIS HA H 4.654 0.005 1 524 59 59 HIS HB2 H 2.982 0.020 2 525 59 59 HIS HB3 H 2.921 0.020 2 526 59 59 HIS CA C 54.135 0.200 1 527 59 59 HIS CB C 32.193 0.103 1 528 59 59 HIS N N 114.793 0.059 1 529 60 60 PRO HA H 4.768 0.005 1 530 61 61 ASN HA H 4.588 0.006 1 531 61 61 ASN HB2 H 3.172 0.014 2 532 61 61 ASN HB3 H 2.869 0.004 2 533 61 61 ASN HD21 H 7.537 0.042 1 534 61 61 ASN HD22 H 6.768 0.003 1 535 61 61 ASN CA C 52.973 0.095 1 536 61 61 ASN CB C 37.540 0.046 1 537 61 61 ASN ND2 N 110.915 0.186 1 538 62 62 GLY H H 8.372 0.005 1 539 62 62 GLY HA2 H 4.093 0.020 2 540 62 62 GLY HA3 H 3.756 0.020 2 541 62 62 GLY CA C 45.782 0.053 1 542 62 62 GLY N N 107.796 0.069 1 543 63 63 THR H H 7.303 0.020 1 544 63 63 THR HA H 4.713 0.003 1 545 63 63 THR HB H 4.053 0.020 1 546 63 63 THR HG2 H 0.916 0.020 1 547 63 63 THR CA C 60.677 0.200 1 548 63 63 THR CB C 72.656 0.055 1 549 63 63 THR CG2 C 21.255 0.041 1 550 63 63 THR N N 109.076 0.112 1 551 64 64 PHE H H 9.125 0.007 1 552 64 64 PHE HA H 5.333 0.020 1 553 64 64 PHE CA C 57.329 0.200 1 554 64 64 PHE CB C 42.746 0.200 1 555 64 64 PHE N N 116.521 0.038 1 556 65 65 SER HA H 5.694 0.020 1 557 65 65 SER HB2 H 3.742 0.009 1 558 65 65 SER HB3 H 3.742 0.009 1 559 65 65 SER CA C 57.127 0.001 1 560 65 65 SER CB C 66.921 0.143 1 561 66 66 ALA H H 9.532 0.020 1 562 66 66 ALA HA H 5.393 0.020 1 563 66 66 ALA HB H 1.150 0.020 1 564 66 66 ALA CA C 51.008 0.019 1 565 66 66 ALA CB C 25.273 0.066 1 566 66 66 ALA N N 123.900 0.200 1 567 67 67 LYS H H 8.790 0.020 1 568 67 67 LYS HA H 5.495 0.020 1 569 67 67 LYS HB2 H 1.607 0.020 1 570 67 67 LYS HB3 H 1.607 0.020 1 571 67 67 LYS HD2 H 1.544 0.020 1 572 67 67 LYS HD3 H 1.544 0.020 1 573 67 67 LYS HE2 H 2.821 0.011 1 574 67 67 LYS HE3 H 2.821 0.011 1 575 67 67 LYS CA C 54.271 0.097 1 576 67 67 LYS CB C 37.040 0.353 1 577 67 67 LYS CG C 25.541 0.001 1 578 67 67 LYS CD C 30.181 0.255 1 579 67 67 LYS CE C 42.429 0.200 1 580 67 67 LYS N N 117.496 0.042 1 581 68 68 GLY H H 9.510 0.004 1 582 68 68 GLY HA2 H 5.319 0.020 2 583 68 68 GLY HA3 H 3.062 0.020 2 584 68 68 GLY CA C 44.942 0.021 1 585 68 68 GLY N N 109.116 0.045 1 586 69 69 VAL H H 9.374 0.003 1 587 69 69 VAL HA H 5.464 0.010 1 588 69 69 VAL HB H 1.894 0.012 1 589 69 69 VAL HG1 H 0.910 0.010 2 590 69 69 VAL HG2 H 0.731 0.003 2 591 69 69 VAL CA C 61.154 0.026 1 592 69 69 VAL CB C 35.303 0.135 1 593 69 69 VAL CG1 C 21.351 0.054 2 594 69 69 VAL CG2 C 21.113 0.023 2 595 69 69 VAL N N 129.379 0.107 1 596 70 70 ALA H H 8.252 0.020 1 597 70 70 ALA HA H 4.964 0.020 1 598 70 70 ALA HB H 0.864 0.020 1 599 70 70 ALA CA C 50.818 0.165 1 600 70 70 ALA CB C 24.211 0.036 1 601 70 70 ALA N N 129.794 0.047 1 602 71 71 SER H H 8.902 0.003 1 603 71 71 SER HA H 4.944 0.005 1 604 71 71 SER HB2 H 3.598 0.020 2 605 71 71 SER HB3 H 3.475 0.020 2 606 71 71 SER CA C 57.431 0.200 1 607 71 71 SER CB C 64.764 0.150 1 608 71 71 SER N N 116.453 0.051 1 609 72 72 VAL H H 8.481 0.015 1 610 72 72 VAL HA H 4.553 0.001 1 611 72 72 VAL HB H 2.067 0.012 1 612 72 72 VAL HG1 H 0.175 0.002 2 613 72 72 VAL HG2 H 0.377 0.001 2 614 72 72 VAL CA C 58.695 0.121 1 615 72 72 VAL CB C 35.089 0.029 1 616 72 72 VAL CG1 C 21.989 0.030 2 617 72 72 VAL CG2 C 18.383 0.015 2 618 72 72 VAL N N 119.115 0.050 1 619 73 73 SER H H 8.992 0.004 1 620 73 73 SER HA H 4.545 0.005 1 621 73 73 SER HB2 H 4.321 0.020 2 622 73 73 SER HB3 H 4.040 0.009 2 623 73 73 SER CA C 57.830 0.013 1 624 73 73 SER CB C 64.416 0.055 1 625 73 73 SER N N 117.348 0.022 1 626 74 74 VAL H H 8.500 0.005 1 627 74 74 VAL HA H 3.533 0.006 1 628 74 74 VAL HB H 1.874 0.006 1 629 74 74 VAL HG1 H 0.808 0.001 2 630 74 74 VAL HG2 H 0.935 0.003 2 631 74 74 VAL CA C 66.758 0.068 1 632 74 74 VAL CB C 31.924 0.093 1 633 74 74 VAL CG1 C 23.438 0.023 2 634 74 74 VAL CG2 C 22.008 0.180 2 635 74 74 VAL N N 124.724 0.018 1 636 75 75 GLU H H 8.356 0.006 1 637 75 75 GLU HA H 4.066 0.009 1 638 75 75 GLU HB2 H 2.022 0.020 2 639 75 75 GLU HB3 H 1.938 0.020 2 640 75 75 GLU HG2 H 2.332 0.020 2 641 75 75 GLU HG3 H 2.300 0.020 2 642 75 75 GLU CA C 60.212 0.001 1 643 75 75 GLU CB C 29.621 0.049 1 644 75 75 GLU CG C 36.899 0.054 1 645 75 75 GLU N N 119.480 0.030 1 646 76 76 ASP H H 7.757 0.011 1 647 76 76 ASP HA H 4.421 0.009 1 648 76 76 ASP HB2 H 3.123 0.019 2 649 76 76 ASP HB3 H 2.646 0.010 2 650 76 76 ASP CA C 57.947 0.164 1 651 76 76 ASP CB C 40.991 0.048 1 652 76 76 ASP N N 119.504 0.022 1 653 77 77 TRP H H 8.174 0.020 1 654 77 77 TRP HA H 4.545 0.011 1 655 77 77 TRP HB2 H 3.317 0.027 2 656 77 77 TRP HB3 H 3.031 0.020 2 657 77 77 TRP HD1 H 7.030 0.009 1 658 77 77 TRP HE1 H 10.474 0.001 1 659 77 77 TRP HE3 H 7.332 0.012 1 660 77 77 TRP HZ2 H 7.537 0.005 1 661 77 77 TRP HZ3 H 6.804 0.020 1 662 77 77 TRP HH2 H 6.984 0.002 1 663 77 77 TRP CA C 60.479 0.036 1 664 77 77 TRP CB C 30.192 0.117 1 665 77 77 TRP CD1 C 126.718 0.200 1 666 77 77 TRP CE3 C 121.336 0.200 1 667 77 77 TRP CZ2 C 114.344 0.093 1 668 77 77 TRP CZ3 C 121.015 0.200 1 669 77 77 TRP CH2 C 123.639 0.200 1 670 77 77 TRP N N 119.753 0.092 1 671 77 77 TRP NE1 N 128.017 0.015 1 672 78 78 ASN H H 9.018 0.015 1 673 78 78 ASN HA H 4.372 0.011 1 674 78 78 ASN HB2 H 2.955 0.020 2 675 78 78 ASN HB3 H 2.813 0.020 2 676 78 78 ASN HD21 H 7.624 0.020 1 677 78 78 ASN HD22 H 6.756 0.015 1 678 78 78 ASN CA C 55.421 0.109 1 679 78 78 ASN CB C 38.020 0.173 1 680 78 78 ASN N N 115.971 0.070 1 681 78 78 ASN ND2 N 111.268 0.055 1 682 79 79 ASN H H 7.949 0.011 1 683 79 79 ASN HA H 4.867 0.001 1 684 79 79 ASN HB2 H 3.024 0.020 2 685 79 79 ASN HB3 H 2.918 0.020 2 686 79 79 ASN HD21 H 7.759 0.010 1 687 79 79 ASN HD22 H 6.984 0.016 1 688 79 79 ASN CA C 53.444 0.200 1 689 79 79 ASN CB C 38.370 0.108 1 690 79 79 ASN N N 118.053 0.090 1 691 79 79 ASN ND2 N 112.554 0.029 1 692 80 80 ARG H H 7.923 0.008 1 693 80 80 ARG HA H 4.133 0.019 1 694 80 80 ARG HB2 H 1.968 0.008 1 695 80 80 ARG HB3 H 1.968 0.008 1 696 80 80 ARG HG2 H 1.493 0.015 2 697 80 80 ARG HG3 H 1.316 0.015 2 698 80 80 ARG HD2 H 3.096 0.012 1 699 80 80 ARG HD3 H 3.096 0.012 1 700 80 80 ARG CA C 57.783 0.087 1 701 80 80 ARG CB C 26.255 0.351 1 702 80 80 ARG CG C 28.625 0.146 1 703 80 80 ARG CD C 43.635 0.164 1 704 80 80 ARG N N 113.163 0.038 1 705 81 81 LYS H H 7.291 0.007 1 706 81 81 LYS HA H 4.080 0.029 1 707 81 81 LYS HB2 H 1.557 0.020 1 708 81 81 LYS HB3 H 1.557 0.020 1 709 81 81 LYS HG2 H 1.402 0.045 2 710 81 81 LYS HG3 H 1.243 0.012 2 711 81 81 LYS HD2 H 1.621 0.020 1 712 81 81 LYS HD3 H 1.621 0.020 1 713 81 81 LYS HE2 H 2.958 0.029 1 714 81 81 LYS HE3 H 2.958 0.029 1 715 81 81 LYS CA C 57.340 0.127 1 716 81 81 LYS CB C 32.702 0.143 1 717 81 81 LYS CG C 26.000 0.220 1 718 81 81 LYS CD C 29.266 0.200 1 719 81 81 LYS CE C 42.695 0.179 1 720 81 81 LYS N N 117.411 0.077 1 721 82 82 GLU H H 7.979 0.005 1 722 82 82 GLU HA H 4.844 0.008 1 723 82 82 GLU HB2 H 1.983 0.020 2 724 82 82 GLU HB3 H 1.851 0.007 2 725 82 82 GLU HG2 H 2.290 0.020 2 726 82 82 GLU HG3 H 2.162 0.011 2 727 82 82 GLU CA C 55.382 0.001 1 728 82 82 GLU CB C 32.939 0.064 1 729 82 82 GLU CG C 38.020 0.062 1 730 82 82 GLU N N 120.399 0.112 1 731 83 83 PHE H H 9.019 0.020 1 732 83 83 PHE HA H 5.117 0.002 1 733 83 83 PHE HB2 H 3.186 0.020 2 734 83 83 PHE HB3 H 2.805 0.020 2 735 83 83 PHE CA C 57.514 0.121 1 736 83 83 PHE CB C 44.066 0.200 1 737 83 83 PHE N N 121.547 0.069 1 738 84 84 VAL H H 9.339 0.004 1 739 84 84 VAL HA H 4.890 0.008 1 740 84 84 VAL HB H 1.684 0.001 1 741 84 84 VAL HG1 H 0.510 0.020 2 742 84 84 VAL HG2 H 0.444 0.020 2 743 84 84 VAL CA C 60.412 0.200 1 744 84 84 VAL CB C 35.647 0.022 1 745 84 84 VAL CG1 C 19.887 0.019 2 746 84 84 VAL CG2 C 21.169 0.005 2 747 84 84 VAL N N 118.977 0.020 1 748 85 85 CYS H H 9.182 0.007 1 749 85 85 CYS HA H 4.224 0.008 1 750 85 85 CYS HB2 H 2.002 0.010 2 751 85 85 CYS HB3 H 0.552 0.006 2 752 85 85 CYS CA C 52.416 0.060 1 753 85 85 CYS CB C 40.535 0.037 1 754 85 85 CYS N N 131.702 0.042 1 755 86 86 THR H H 8.838 0.020 1 756 86 86 THR HA H 4.981 0.005 1 757 86 86 THR HB H 3.729 0.020 1 758 86 86 THR HG2 H 0.959 0.020 1 759 86 86 THR CA C 62.303 0.200 1 760 86 86 THR CB C 69.891 0.106 1 761 86 86 THR CG2 C 21.672 0.038 1 762 86 86 THR N N 123.399 0.165 1 763 87 87 VAL H H 9.153 0.001 1 764 87 87 VAL HA H 4.969 0.009 1 765 87 87 VAL HB H 1.704 0.001 1 766 87 87 VAL HG1 H 0.791 0.020 2 767 87 87 VAL HG2 H 0.745 0.020 2 768 87 87 VAL CA C 61.996 0.599 1 769 87 87 VAL CB C 35.422 0.035 1 770 87 87 VAL CG1 C 22.751 0.056 2 771 87 87 VAL CG2 C 21.190 0.090 2 772 87 87 VAL N N 130.942 0.002 1 773 88 88 THR H H 8.686 0.001 1 774 88 88 THR HB H 4.124 0.020 1 775 88 88 THR HG2 H 1.076 0.020 1 776 88 88 THR CA C 59.950 0.200 1 777 88 88 THR CB C 71.683 0.005 1 778 88 88 THR CG2 C 22.007 0.036 1 779 88 88 THR N N 116.699 0.002 1 780 89 89 HIS H H 8.091 0.033 1 781 89 89 HIS HA H 4.317 0.008 1 782 89 89 HIS HB2 H 3.325 0.020 2 783 89 89 HIS HB3 H 2.257 0.006 2 784 89 89 HIS CA C 58.382 0.085 1 785 89 89 HIS CB C 33.462 0.205 1 786 89 89 HIS N N 119.554 0.082 1 787 90 90 ARG HB2 H 1.842 0.020 2 788 90 90 ARG HB3 H 1.514 0.009 2 789 90 90 ARG HG2 H 1.507 0.020 2 790 90 90 ARG HG3 H 1.302 0.023 2 791 90 90 ARG HD2 H 3.026 0.001 1 792 90 90 ARG HD3 H 3.026 0.001 1 793 90 90 ARG CA C 59.689 0.200 1 794 90 90 ARG CB C 29.878 0.112 1 795 90 90 ARG CG C 25.914 0.200 1 796 90 90 ARG CD C 43.959 0.115 1 797 91 91 ASP H H 11.664 0.009 1 798 91 91 ASP HA H 4.750 0.008 1 799 91 91 ASP HB2 H 2.944 0.020 2 800 91 91 ASP HB3 H 2.829 0.020 2 801 91 91 ASP CA C 55.570 0.200 1 802 91 91 ASP CB C 40.542 0.050 1 803 91 91 ASP N N 122.200 0.083 1 804 92 92 LEU H H 7.987 0.011 1 805 92 92 LEU HA H 4.901 0.022 1 806 92 92 LEU HB2 H 1.991 0.008 2 807 92 92 LEU HB3 H 1.628 0.020 2 808 92 92 LEU HG H 1.460 0.020 1 809 92 92 LEU HD1 H 0.956 0.026 2 810 92 92 LEU HD2 H 0.766 0.004 2 811 92 92 LEU CA C 51.806 0.061 1 812 92 92 LEU CB C 43.197 0.080 1 813 92 92 LEU CG C 26.575 0.200 1 814 92 92 LEU CD1 C 24.570 0.153 2 815 92 92 LEU CD2 C 26.284 0.098 2 816 92 92 LEU N N 122.436 0.053 1 817 93 93 PRO HA H 4.338 0.015 1 818 93 93 PRO HB2 H 2.354 0.024 2 819 93 93 PRO HB3 H 2.056 0.020 2 820 93 93 PRO HG2 H 2.103 0.020 1 821 93 93 PRO HG3 H 2.103 0.020 1 822 93 93 PRO HD2 H 3.943 0.006 1 823 93 93 PRO HD3 H 3.943 0.006 1 824 93 93 PRO CA C 64.754 0.087 1 825 93 93 PRO CB C 32.281 0.170 1 826 93 93 PRO CG C 27.507 0.066 1 827 93 93 PRO CD C 51.153 0.122 1 828 94 94 SER H H 7.311 0.009 1 829 94 94 SER HA H 4.851 0.001 1 830 94 94 SER HB2 H 3.857 0.020 2 831 94 94 SER HB3 H 3.737 0.020 2 832 94 94 SER CA C 55.884 0.200 1 833 94 94 SER CB C 64.041 0.079 1 834 94 94 SER N N 110.260 0.055 1 835 95 95 PRO HA H 4.603 0.020 1 836 95 95 PRO HB2 H 2.048 0.020 2 837 95 95 PRO HB3 H 1.553 0.002 2 838 95 95 PRO HG2 H 2.016 0.020 2 839 95 95 PRO HG3 H 1.891 0.006 2 840 95 95 PRO HD2 H 3.583 0.004 2 841 95 95 PRO HD3 H 3.884 0.008 2 842 95 95 PRO CA C 63.666 0.033 1 843 95 95 PRO CB C 32.640 0.032 1 844 95 95 PRO CG C 27.962 0.131 1 845 95 95 PRO CD C 51.073 0.045 1 846 96 96 GLN H H 8.765 0.014 1 847 96 96 GLN HA H 4.548 0.006 1 848 96 96 GLN HB2 H 1.862 0.015 1 849 96 96 GLN HB3 H 1.862 0.015 1 850 96 96 GLN HG2 H 2.327 0.015 1 851 96 96 GLN HG3 H 2.327 0.015 1 852 96 96 GLN HE21 H 7.233 0.002 1 853 96 96 GLN HE22 H 6.840 0.004 1 854 96 96 GLN CA C 55.037 0.069 1 855 96 96 GLN CB C 31.005 0.128 1 856 96 96 GLN CG C 34.873 0.028 1 857 96 96 GLN N N 122.867 0.200 1 858 96 96 GLN NE2 N 111.807 0.049 1 859 97 97 LYS H H 8.401 0.006 1 860 97 97 LYS HA H 5.366 0.018 1 861 97 97 LYS HB2 H 1.565 0.020 2 862 97 97 LYS HB3 H 1.193 0.005 2 863 97 97 LYS HG2 H 1.303 0.020 2 864 97 97 LYS HG3 H 1.153 0.020 2 865 97 97 LYS HD2 H 1.556 0.018 2 866 97 97 LYS HD3 H 1.523 0.009 2 867 97 97 LYS HE2 H 2.855 0.004 2 868 97 97 LYS HE3 H 2.771 0.004 2 869 97 97 LYS CA C 54.970 0.112 1 870 97 97 LYS CB C 35.574 0.090 1 871 97 97 LYS CG C 25.510 0.278 1 872 97 97 LYS CD C 29.862 0.134 1 873 97 97 LYS CE C 42.518 0.182 1 874 97 97 LYS N N 123.039 0.119 1 875 98 98 LYS H H 8.718 0.020 1 876 98 98 LYS HA H 4.649 0.015 1 877 98 98 LYS HB2 H 1.912 0.020 2 878 98 98 LYS HB3 H 1.329 0.020 2 879 98 98 LYS HG2 H 1.261 0.020 2 880 98 98 LYS HG3 H 1.131 0.009 2 881 98 98 LYS HD2 H 1.858 0.006 2 882 98 98 LYS HD3 H 1.659 0.020 2 883 98 98 LYS HE2 H 3.090 0.006 1 884 98 98 LYS HE3 H 3.090 0.006 1 885 98 98 LYS CA C 53.731 0.200 1 886 98 98 LYS CB C 36.727 0.068 1 887 98 98 LYS CG C 25.053 0.240 1 888 98 98 LYS CD C 28.368 0.108 1 889 98 98 LYS CE C 42.835 0.200 1 890 98 98 LYS N N 122.327 0.200 1 891 99 99 PHE H H 8.781 0.020 1 892 99 99 PHE HA H 5.521 0.020 1 893 99 99 PHE HB2 H 3.159 0.020 2 894 99 99 PHE HB3 H 3.028 0.020 2 895 99 99 PHE CA C 57.287 0.200 1 896 99 99 PHE CB C 42.390 0.070 1 897 99 99 PHE N N 122.370 0.029 1 898 100 100 ILE H H 9.530 0.005 1 899 100 100 ILE HA H 4.981 0.010 1 900 100 100 ILE HB H 2.120 0.020 1 901 100 100 ILE HG12 H 2.122 0.020 2 902 100 100 ILE HG13 H 1.591 0.017 2 903 100 100 ILE HG2 H 1.355 0.003 1 904 100 100 ILE HD1 H 1.068 0.014 1 905 100 100 ILE CA C 61.475 0.063 1 906 100 100 ILE CB C 42.676 0.230 1 907 100 100 ILE CG1 C 29.923 0.034 1 908 100 100 ILE CG2 C 18.322 0.030 1 909 100 100 ILE CD1 C 14.331 0.031 1 910 100 100 ILE N N 121.280 0.200 1 911 101 101 SER H H 7.819 0.020 1 912 101 101 SER HA H 4.464 0.020 1 913 101 101 SER HB2 H 3.628 0.020 1 914 101 101 SER HB3 H 3.628 0.020 1 915 101 101 SER CA C 57.680 0.063 1 916 101 101 SER CB C 66.496 0.044 1 917 101 101 SER N N 117.079 0.145 1 918 102 102 LYS H H 8.597 0.009 1 919 102 102 LYS HA H 3.447 0.007 1 920 102 102 LYS HB2 H 0.159 0.002 2 921 102 102 LYS HB3 H 0.931 0.014 2 922 102 102 LYS HG2 H 1.229 0.011 1 923 102 102 LYS HG3 H 1.229 0.011 1 924 102 102 LYS HD2 H 1.390 0.053 2 925 102 102 LYS HD3 H 1.426 0.020 2 926 102 102 LYS HE2 H 3.013 0.008 1 927 102 102 LYS HE3 H 3.013 0.008 1 928 102 102 LYS CA C 59.994 0.068 1 929 102 102 LYS CB C 33.133 0.138 1 930 102 102 LYS CG C 26.222 0.062 1 931 102 102 LYS CD C 30.797 0.161 1 932 102 102 LYS CE C 42.913 0.001 1 933 102 102 LYS N N 129.425 0.021 1 stop_ save_