data_6247 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of C-terminal domain of NifU-like protein from Oryza sativa ; _BMRB_accession_number 6247 _BMRB_flat_file_name bmr6247.str _Entry_type original _Submission_date 2004-06-23 _Accession_date 2004-06-23 _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 Kumeta H. . . 2 Ogura K. . . 3 Asayama M. . . 4 Katoh S. . . 5 Katoh E. . . 6 Inagaki F. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 429 "13C chemical shifts" 344 "15N chemical shifts" 80 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-10-20 original author . stop_ _Original_release_date 2005-10-20 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Refolding and purification of recombinant OsNifU1A domain II that was expressed by Escherichia coli.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15978837 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Katoh S. . . 2 Murata K. . . 3 Kubota Y. . . 4 Kumeta H. . . 5 Ogura K. . . 6 Inagaki F. . . 7 Asayama M. . . 8 Katoh E. . . stop_ _Journal_abbreviation 'Protein Expr. Purif.' _Journal_volume 43 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 149 _Page_last 156 _Year 2005 _Details . loop_ _Keyword 'IRON-SULFUR CLUSTER BINDING' 'PROGRAM FOR RICE GENOME RESEARCH' 'Structural genomics' 'STRUCTURAL GENOMICS' stop_ save_ ################################## # Molecular system description # ################################## save_system_NifU1 _Saveframe_category molecular_system _Mol_system_name NifU1 _Abbreviation_common NifU1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label NifU1 $NifU1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_NifU1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common NifU1 _Abbreviation_common NifU1 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 74 _Mol_residue_sequence ; MLELNEENVEKVLNEIRPYL AGTGGGGLQFLMIKGPIVKV RLTGPAAVVRTVRIAVSKKL REKIPSIQIVQLLS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 153 MET 2 154 LEU 3 155 GLU 4 156 LEU 5 157 ASN 6 158 GLU 7 159 GLU 8 160 ASN 9 161 VAL 10 162 GLU 11 163 LYS 12 164 VAL 13 165 LEU 14 166 ASN 15 167 GLU 16 168 ILE 17 169 ARG 18 170 PRO 19 171 TYR 20 172 LEU 21 173 ALA 22 174 GLY 23 175 THR 24 176 GLY 25 177 GLY 26 178 GLY 27 179 GLY 28 180 LEU 29 181 GLN 30 182 PHE 31 183 LEU 32 184 MET 33 185 ILE 34 186 LYS 35 187 GLY 36 188 PRO 37 189 ILE 38 190 VAL 39 191 LYS 40 192 VAL 41 193 ARG 42 194 LEU 43 195 THR 44 196 GLY 45 197 PRO 46 198 ALA 47 199 ALA 48 200 VAL 49 201 VAL 50 202 ARG 51 203 THR 52 204 VAL 53 205 ARG 54 206 ILE 55 207 ALA 56 208 VAL 57 209 SER 58 210 LYS 59 211 LYS 60 212 LEU 61 213 ARG 62 214 GLU 63 215 LYS 64 216 ILE 65 217 PRO 66 218 SER 67 219 ILE 68 220 GLN 69 221 ILE 70 222 VAL 71 223 GLN 72 224 LEU 73 225 LEU 74 226 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2008-08-19 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1TH5 'Solution Structure Of C-Terminal Domain Of Nifu-Like Protein From Oryza Sativa' 100.00 74 100.00 100.00 5.06e-33 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $NifU1 rice 4530 Eukaryota Viridiplantae Oryza sativa 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 $NifU1 'recombinant technology' 'E. coli' Escherichia coli BL21(DE3) PDEST32A 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 $NifU1 0.8 mM [U-15N] NaPi 20 mM . NaCl 100 mM . beta-ME 2.5 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $NifU1 0.45 mM '[U-13C; U-15N]' NaPi 20 mM . NaCl 100 mM . beta-ME 2.5 mM . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version 6.1c loop_ _Task collection stop_ _Details Welch save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 23 loop_ _Task processing stop_ _Details Delaglio save_ save_Sparky _Saveframe_category software _Name SPARKY _Version 3.11 loop_ _Task 'data analysis' stop_ _Details Goddard save_ save_CYANA _Saveframe_category software _Name CYANA _Version 1.06 loop_ _Task refinement 'structure solution' stop_ _Details Guntert save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label . save_ save_3D_13C-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 6.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis . C 13 . ppm . . . . . . . H 1 . ppm . . . . . . . N 15 . ppm . . . . . . 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name NifU1 _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 MET N N 122.836 0.000 . 2 . 1 MET CA C 55.576 0.071 . 3 . 1 MET HA H 4.017 0.015 . 4 . 1 MET CB C 33.307 0.159 . 5 . 1 MET HB2 H 2.065 0.014 . 6 . 1 MET HB3 H 2.102 0.016 . 7 . 1 MET CG C 30.994 0.124 . 8 . 1 MET HG2 H 2.567 0.009 . 9 . 1 MET C C 173.498 0.001 . 10 . 2 LEU N N 122.838 0.076 . 11 . 2 LEU H H 8.281 0.012 . 12 . 2 LEU CA C 53.927 0.114 . 13 . 2 LEU HA H 4.546 0.007 . 14 . 2 LEU CB C 43.156 0.059 . 15 . 2 LEU HB2 H 1.418 0.008 . 16 . 2 LEU HB3 H 1.851 0.008 . 17 . 2 LEU CG C 26.490 0.117 . 18 . 2 LEU HG H 1.678 0.013 . 19 . 2 LEU HD1 H 0.797 0.016 . 20 . 2 LEU HD2 H 0.841 0.027 . 21 . 2 LEU CD1 C 25.313 0.138 . 22 . 2 LEU CD2 C 22.450 0.157 . 23 . 2 LEU C C 175.756 0.007 . 24 . 3 GLU N N 120.196 0.032 . 25 . 3 GLU H H 8.259 0.005 . 26 . 3 GLU CA C 55.698 0.049 . 27 . 3 GLU HA H 4.133 0.003 . 28 . 3 GLU CB C 30.458 0.175 . 29 . 3 GLU HB2 H 1.798 0.015 . 30 . 3 GLU HB3 H 1.902 0.010 . 31 . 3 GLU CG C 36.340 0.036 . 32 . 3 GLU HG2 H 2.302 0.005 . 33 . 3 GLU HG3 H 2.213 0.015 . 34 . 3 GLU C C 176.067 0.016 . 35 . 4 LEU N N 122.244 0.040 . 36 . 4 LEU H H 8.681 0.003 . 37 . 4 LEU CA C 55.360 0.132 . 38 . 4 LEU HA H 4.150 0.007 . 39 . 4 LEU CB C 39.869 0.080 . 40 . 4 LEU HB2 H 1.164 0.006 . 41 . 4 LEU HB3 H 1.965 0.014 . 42 . 4 LEU CG C 26.918 0.045 . 43 . 4 LEU HG H 1.535 0.003 . 44 . 4 LEU HD1 H 0.799 0.008 . 45 . 4 LEU HD2 H 0.696 0.007 . 46 . 4 LEU CD1 C 25.417 0.151 . 47 . 4 LEU CD2 C 22.676 0.188 . 48 . 4 LEU C C 173.340 0.026 . 49 . 5 ASN N N 122.991 0.073 . 50 . 5 ASN H H 7.425 0.007 . 51 . 5 ASN CA C 51.594 0.084 . 52 . 5 ASN HA H 4.432 0.005 . 53 . 5 ASN CB C 38.999 0.244 . 54 . 5 ASN HB2 H 3.072 0.011 . 55 . 5 ASN CG C 173.953 0.008 . 56 . 5 ASN ND2 N 111.525 0.028 . 57 . 5 ASN HD21 H 7.468 0.003 . 58 . 5 ASN HD22 H 6.407 0.005 . 59 . 5 ASN C C 173.844 0.011 . 60 . 6 GLU N N 120.781 0.070 . 61 . 6 GLU H H 9.106 0.004 . 62 . 6 GLU CA C 60.513 0.043 . 63 . 6 GLU HA H 3.184 0.004 . 64 . 6 GLU CB C 28.953 0.056 . 65 . 6 GLU HB2 H 1.746 0.012 . 66 . 6 GLU HB3 H 1.872 0.009 . 67 . 6 GLU CG C 35.666 0.077 . 68 . 6 GLU HG2 H 2.032 0.018 . 69 . 6 GLU HG3 H 1.584 0.008 . 70 . 6 GLU C C 176.620 0.006 . 71 . 7 GLU N N 118.929 0.049 . 72 . 7 GLU H H 8.456 0.003 . 73 . 7 GLU CA C 59.410 0.059 . 74 . 7 GLU HA H 3.873 0.004 . 75 . 7 GLU CB C 28.745 0.070 . 76 . 7 GLU HB2 H 1.865 0.004 . 77 . 7 GLU HB3 H 1.970 0.009 . 78 . 7 GLU CG C 36.270 0.062 . 79 . 7 GLU HG2 H 2.211 0.015 . 80 . 7 GLU HG3 H 2.183 0.006 . 81 . 7 GLU C C 179.272 0.008 . 82 . 8 ASN N N 118.563 0.079 . 83 . 8 ASN H H 8.841 0.004 . 84 . 8 ASN CA C 54.883 0.008 . 85 . 8 ASN HA H 4.636 0.006 . 86 . 8 ASN CB C 37.166 0.098 . 87 . 8 ASN HB2 H 2.486 0.006 . 88 . 8 ASN HB3 H 2.952 0.006 . 89 . 8 ASN CG C 174.904 0.011 . 90 . 8 ASN ND2 N 113.130 0.029 . 91 . 8 ASN HD21 H 8.835 0.005 . 92 . 8 ASN HD22 H 6.987 0.009 . 93 . 8 ASN C C 177.687 0.023 . 94 . 9 VAL N N 120.246 0.060 . 95 . 9 VAL H H 8.063 0.006 . 96 . 9 VAL CA C 67.244 0.046 . 97 . 9 VAL HA H 3.390 0.003 . 98 . 9 VAL CB C 30.796 0.198 . 99 . 9 VAL HB H 1.877 0.003 . 100 . 9 VAL HG1 H 0.852 0.004 . 101 . 9 VAL HG2 H 0.956 0.008 . 102 . 9 VAL CG1 C 22.065 0.081 . 103 . 9 VAL CG2 C 23.866 0.160 . 104 . 9 VAL C C 177.622 0.002 . 105 . 10 GLU N N 118.780 0.044 . 106 . 10 GLU H H 8.209 0.005 . 107 . 10 GLU CA C 59.298 0.020 . 108 . 10 GLU HA H 4.123 0.003 . 109 . 10 GLU CB C 28.649 0.283 . 110 . 10 GLU HB2 H 1.946 0.008 . 111 . 10 GLU HB3 H 2.028 0.017 . 112 . 10 GLU CG C 34.514 0.355 . 113 . 10 GLU HG2 H 2.179 0.018 . 114 . 10 GLU C C 178.396 0.018 . 115 . 11 LYS N N 118.705 0.073 . 116 . 11 LYS H H 7.888 0.005 . 117 . 11 LYS CA C 59.911 0.053 . 118 . 11 LYS HA H 4.072 0.006 . 119 . 11 LYS CB C 32.458 0.088 . 120 . 11 LYS HB2 H 2.010 0.005 . 121 . 11 LYS HB3 H 2.094 0.003 . 122 . 11 LYS CG C 25.123 0.076 . 123 . 11 LYS HG2 H 1.465 0.005 . 124 . 11 LYS CD C 29.296 0.155 . 125 . 11 LYS HD2 H 1.722 0.012 . 126 . 11 LYS CE C 41.990 0.062 . 127 . 11 LYS HE2 H 2.995 0.007 . 128 . 11 LYS C C 179.647 0.004 . 129 . 12 VAL N N 119.841 0.052 . 130 . 12 VAL H H 7.774 0.004 . 131 . 12 VAL CA C 66.277 0.078 . 132 . 12 VAL HA H 3.732 0.004 . 133 . 12 VAL CB C 31.085 0.178 . 134 . 12 VAL HB H 2.181 0.023 . 135 . 12 VAL HG1 H 1.039 0.004 . 136 . 12 VAL HG2 H 0.872 0.009 . 137 . 12 VAL CG1 C 23.011 0.574 . 138 . 12 VAL CG2 C 22.413 0.159 . 139 . 12 VAL C C 179.015 0.008 . 140 . 13 LEU N N 119.081 0.061 . 141 . 13 LEU H H 8.931 0.009 . 142 . 13 LEU CA C 58.548 0.265 . 143 . 13 LEU HA H 3.937 0.004 . 144 . 13 LEU CB C 39.473 0.077 . 145 . 13 LEU HB2 H 1.175 0.008 . 146 . 13 LEU HB3 H 2.185 0.003 . 147 . 13 LEU CG C 25.789 0.065 . 148 . 13 LEU HG H 2.176 0.005 . 149 . 13 LEU HD1 H 0.838 0.016 . 150 . 13 LEU HD2 H 0.788 0.020 . 151 . 13 LEU CD1 C 26.213 0.082 . 152 . 13 LEU CD2 C 22.339 0.133 . 153 . 13 LEU C C 179.816 0.005 . 154 . 14 ASN N N 116.403 0.057 . 155 . 14 ASN H H 8.517 0.004 . 156 . 14 ASN CA C 55.869 0.010 . 157 . 14 ASN HA H 4.583 0.005 . 158 . 14 ASN CB C 38.071 0.071 . 159 . 14 ASN HB2 H 2.884 0.003 . 160 . 14 ASN HB3 H 3.047 0.007 . 161 . 14 ASN CG C 176.360 0.005 . 162 . 14 ASN ND2 N 113.873 0.028 . 163 . 14 ASN HD21 H 7.691 0.003 . 164 . 14 ASN HD22 H 7.190 0.003 . 165 . 14 ASN C C 177.127 0.009 . 166 . 15 GLU N N 117.885 0.037 . 167 . 15 GLU H H 7.706 0.007 . 168 . 15 GLU CA C 58.102 0.043 . 169 . 15 GLU HA H 4.259 0.004 . 170 . 15 GLU CB C 29.686 0.197 . 171 . 15 GLU HB2 H 2.195 0.009 . 172 . 15 GLU HB3 H 2.346 0.011 . 173 . 15 GLU CG C 36.444 0.030 . 174 . 15 GLU HG2 H 2.284 0.034 . 175 . 15 GLU HG3 H 2.606 0.013 . 176 . 15 GLU C C 177.714 0.007 . 177 . 16 ILE N N 118.440 0.035 . 178 . 16 ILE H H 7.649 0.004 . 179 . 16 ILE CA C 62.212 0.066 . 180 . 16 ILE HA H 4.109 0.005 . 181 . 16 ILE CB C 38.803 0.275 . 182 . 16 ILE HB H 1.828 0.013 . 183 . 16 ILE HG2 H 0.931 0.017 . 184 . 16 ILE CG2 C 18.288 0.037 . 185 . 16 ILE CG1 C 28.143 0.324 . 186 . 16 ILE HG12 H 1.851 0.003 . 187 . 16 ILE HG13 H 1.006 0.006 . 188 . 16 ILE HD1 H 0.810 0.017 . 189 . 16 ILE CD1 C 14.561 0.057 . 190 . 16 ILE C C 176.358 0.007 . 191 . 17 ARG N N 119.824 0.048 . 192 . 17 ARG H H 8.093 0.007 . 193 . 17 ARG CA C 62.489 0.069 . 194 . 17 ARG HA H 3.948 0.004 . 195 . 17 ARG CB C 28.254 0.076 . 196 . 17 ARG HB2 H 1.927 0.007 . 197 . 17 ARG HB3 H 2.022 0.005 . 198 . 17 ARG CG C 31.278 0.142 . 199 . 17 ARG HG2 H 1.658 0.002 . 200 . 17 ARG HG3 H 2.026 0.004 . 201 . 17 ARG CD C 43.047 0.072 . 202 . 17 ARG HD2 H 3.355 0.007 . 203 . 17 ARG NE N 118.913 0.048 . 204 . 17 ARG HE H 7.154 0.008 . 205 . 17 ARG CZ C 172.499 0.000 . 206 . 17 ARG C C 175.260 0.000 . 207 . 18 PRO N N 136.277 0.014 . 208 . 18 PRO CD C 50.961 0.064 . 209 . 18 PRO CA C 65.997 0.087 . 210 . 18 PRO HA H 4.371 0.003 . 211 . 18 PRO CB C 30.954 0.106 . 212 . 18 PRO HB2 H 1.586 0.004 . 213 . 18 PRO HB3 H 2.344 0.004 . 214 . 18 PRO CG C 28.179 0.027 . 215 . 18 PRO HG2 H 1.945 0.007 . 216 . 18 PRO HG3 H 2.027 0.003 . 217 . 18 PRO HD2 H 3.379 0.007 . 218 . 18 PRO HD3 H 3.743 0.006 . 219 . 18 PRO C C 178.393 0.009 . 220 . 19 TYR N N 116.197 0.051 . 221 . 19 TYR H H 7.792 0.005 . 222 . 19 TYR CA C 59.481 0.036 . 223 . 19 TYR HA H 4.376 0.002 . 224 . 19 TYR CB C 37.448 0.038 . 225 . 19 TYR HB2 H 3.212 0.009 . 226 . 19 TYR HB3 H 3.233 0.012 . 227 . 19 TYR HD2 H 7.143 0.004 . 228 . 19 TYR HE2 H 6.812 0.003 . 229 . 19 TYR CD1 C 86.512 0.066 . 230 . 19 TYR CE1 C 72.036 0.077 . 231 . 19 TYR CE2 C 72.036 0.077 . 232 . 19 TYR CD2 C 86.512 0.066 . 233 . 19 TYR C C 177.756 0.007 . 234 . 20 LEU N N 118.358 0.043 . 235 . 20 LEU H H 7.819 0.004 . 236 . 20 LEU CA C 56.182 0.074 . 237 . 20 LEU HA H 4.000 0.016 . 238 . 20 LEU CB C 41.081 0.106 . 239 . 20 LEU HB2 H 1.305 0.004 . 240 . 20 LEU HB3 H 1.800 0.003 . 241 . 20 LEU CG C 27.047 0.080 . 242 . 20 LEU HG H 1.719 0.016 . 243 . 20 LEU HD1 H 0.678 0.003 . 244 . 20 LEU HD2 H 0.749 0.005 . 245 . 20 LEU CD1 C 23.245 0.088 . 246 . 20 LEU CD2 C 25.688 0.250 . 247 . 20 LEU C C 178.592 0.026 . 248 . 21 ALA N N 121.428 0.052 . 249 . 21 ALA H H 7.663 0.006 . 250 . 21 ALA CA C 54.735 0.180 . 251 . 21 ALA HA H 4.082 0.006 . 252 . 21 ALA HB H 1.480 0.008 . 253 . 21 ALA CB C 18.133 0.068 . 254 . 21 ALA C C 179.615 0.012 . 255 . 22 GLY N N 104.768 0.080 . 256 . 22 GLY H H 7.943 0.006 . 257 . 22 GLY CA C 45.542 0.103 . 258 . 22 GLY HA2 H 4.122 0.003 . 259 . 22 GLY HA3 H 3.984 0.003 . 260 . 22 GLY C C 174.723 0.000 . 261 . 23 THR N N 110.599 0.062 . 262 . 23 THR H H 7.499 0.005 . 263 . 23 THR CA C 60.884 0.065 . 264 . 23 THR HA H 4.467 0.004 . 265 . 23 THR CB C 69.121 0.028 . 266 . 23 THR HB H 4.293 0.006 . 267 . 23 THR HG2 H 1.074 0.005 . 268 . 23 THR CG2 C 21.521 0.119 . 269 . 23 THR C C 174.762 0.056 . 270 . 24 GLY N N 108.753 0.036 . 271 . 24 GLY H H 7.881 0.006 . 272 . 24 GLY CA C 45.050 0.045 . 273 . 24 GLY HA2 H 4.331 0.005 . 274 . 24 GLY HA3 H 3.721 0.004 . 275 . 24 GLY C C 174.421 0.000 . 276 . 25 GLY N N 108.379 0.062 . 277 . 25 GLY H H 8.070 0.005 . 278 . 25 GLY CA C 44.296 0.198 . 279 . 25 GLY HA2 H 4.262 0.005 . 280 . 25 GLY HA3 H 3.720 0.008 . 281 . 25 GLY C C 172.359 0.000 . 282 . 26 GLY N N 106.069 0.030 . 283 . 26 GLY H H 8.071 0.003 . 284 . 26 GLY CA C 45.010 0.119 . 285 . 26 GLY HA2 H 4.345 0.007 . 286 . 26 GLY HA3 H 4.122 0.004 . 287 . 26 GLY C C 172.122 0.008 . 288 . 27 GLY N N 107.978 0.022 . 289 . 27 GLY H H 8.155 0.005 . 290 . 27 GLY CA C 44.381 0.056 . 291 . 27 GLY HA2 H 4.393 0.004 . 292 . 27 GLY HA3 H 3.578 0.003 . 293 . 27 GLY C C 171.362 0.000 . 294 . 28 LEU N N 120.127 0.039 . 295 . 28 LEU H H 8.645 0.003 . 296 . 28 LEU CA C 53.174 0.034 . 297 . 28 LEU HA H 5.376 0.006 . 298 . 28 LEU CB C 46.293 0.021 . 299 . 28 LEU HB2 H 1.459 0.008 . 300 . 28 LEU CG C 26.961 0.031 . 301 . 28 LEU HG H 1.523 0.029 . 302 . 28 LEU HD1 H 0.895 0.010 . 303 . 28 LEU HD2 H 0.866 0.016 . 304 . 28 LEU CD1 C 26.496 0.061 . 305 . 28 LEU CD2 C 25.938 0.783 . 306 . 28 LEU C C 175.405 0.008 . 307 . 29 GLN N N 123.336 0.041 . 308 . 29 GLN H H 9.096 0.005 . 309 . 29 GLN CA C 53.752 0.009 . 310 . 29 GLN HA H 4.774 0.001 . 311 . 29 GLN CB C 32.334 0.136 . 312 . 29 GLN HB2 H 1.881 0.007 . 313 . 29 GLN HB3 H 1.963 0.022 . 314 . 29 GLN CG C 32.735 0.129 . 315 . 29 GLN HG2 H 2.305 0.004 . 316 . 29 GLN CD C 179.681 0.001 . 317 . 29 GLN NE2 N 111.508 0.034 . 318 . 29 GLN HE21 H 7.531 0.004 . 319 . 29 GLN HE22 H 6.857 0.002 . 320 . 29 GLN C C 174.502 0.024 . 321 . 30 PHE N N 128.346 0.069 . 322 . 30 PHE H H 9.898 0.004 . 323 . 30 PHE CA C 59.806 0.033 . 324 . 30 PHE HA H 4.049 0.006 . 325 . 30 PHE CB C 39.387 0.079 . 326 . 30 PHE HB2 H 3.027 0.008 . 327 . 30 PHE HD2 H 7.041 0.006 . 328 . 30 PHE HE2 H 7.293 0.006 . 329 . 30 PHE CD1 C 85.254 0.032 . 330 . 30 PHE CE1 C 82.320 0.035 . 331 . 30 PHE CZ C 84.413 0.132 . 332 . 30 PHE HZ H 7.178 0.008 . 333 . 30 PHE CE2 C 82.320 0.035 . 334 . 30 PHE CD2 C 85.254 0.032 . 335 . 30 PHE C C 173.614 0.016 . 336 . 31 LEU N N 125.153 0.065 . 337 . 31 LEU H H 7.526 0.007 . 338 . 31 LEU CA C 55.461 0.072 . 339 . 31 LEU HA H 4.492 0.006 . 340 . 31 LEU CB C 43.077 0.057 . 341 . 31 LEU HB2 H 1.174 0.005 . 342 . 31 LEU HB3 H 1.272 0.028 . 343 . 31 LEU CG C 26.324 0.098 . 344 . 31 LEU HG H 1.399 0.006 . 345 . 31 LEU HD1 H 0.700 0.005 . 346 . 31 LEU HD2 H 0.694 0.006 . 347 . 31 LEU CD1 C 26.197 0.156 . 348 . 31 LEU CD2 C 22.383 0.084 . 349 . 31 LEU C C 175.118 0.008 . 350 . 32 MET N N 112.091 0.092 . 351 . 32 MET H H 6.973 0.008 . 352 . 32 MET CA C 56.161 0.074 . 353 . 32 MET HA H 4.342 0.005 . 354 . 32 MET CB C 35.357 0.144 . 355 . 32 MET HB2 H 1.902 0.004 . 356 . 32 MET HB3 H 2.017 0.006 . 357 . 32 MET CG C 30.294 0.084 . 358 . 32 MET HG2 H 2.155 0.011 . 359 . 32 MET C C 172.966 0.018 . 360 . 33 ILE N N 122.575 0.055 . 361 . 33 ILE H H 8.744 0.007 . 362 . 33 ILE CA C 60.776 0.003 . 363 . 33 ILE HA H 4.765 0.001 . 364 . 33 ILE CB C 41.367 0.326 . 365 . 33 ILE HB H 1.717 0.007 . 366 . 33 ILE HG2 H 0.998 0.001 . 367 . 33 ILE CG2 C 18.151 0.272 . 368 . 33 ILE CG1 C 28.800 0.027 . 369 . 33 ILE HG12 H 2.050 0.004 . 370 . 33 ILE HG13 H 1.071 0.003 . 371 . 33 ILE HD1 H 0.789 0.014 . 372 . 33 ILE CD1 C 13.794 0.093 . 373 . 33 ILE C C 175.099 0.019 . 374 . 34 LYS N N 128.897 0.090 . 375 . 34 LYS H H 9.094 0.005 . 376 . 34 LYS CA C 54.587 0.086 . 377 . 34 LYS HA H 4.585 0.004 . 378 . 34 LYS CB C 33.926 0.040 . 379 . 34 LYS HB2 H 1.491 0.016 . 380 . 34 LYS HB3 H 1.786 0.005 . 381 . 34 LYS CG C 24.446 0.111 . 382 . 34 LYS HG2 H 1.293 0.003 . 383 . 34 LYS HG3 H 1.389 0.014 . 384 . 34 LYS CD C 29.068 0.003 . 385 . 34 LYS HD2 H 1.676 0.031 . 386 . 34 LYS CE C 42.023 0.073 . 387 . 34 LYS HE2 H 2.991 0.004 . 388 . 34 LYS C C 175.774 0.011 . 389 . 35 GLY N N 120.916 0.045 . 390 . 35 GLY H H 9.240 0.005 . 391 . 35 GLY CA C 44.820 0.174 . 392 . 35 GLY HA2 H 4.220 0.004 . 393 . 35 GLY HA3 H 3.571 0.010 . 394 . 36 PRO N N 134.790 0.000 . 395 . 36 PRO CD C 49.295 0.036 . 396 . 36 PRO CA C 62.856 0.011 . 397 . 36 PRO HA H 4.716 0.005 . 398 . 36 PRO CB C 31.393 0.012 . 399 . 36 PRO HB2 H 2.199 0.011 . 400 . 36 PRO HB3 H 2.238 0.014 . 401 . 36 PRO CG C 25.771 0.174 . 402 . 36 PRO HG2 H 1.783 0.006 . 403 . 36 PRO HG3 H 2.096 0.002 . 404 . 36 PRO HD2 H 3.743 0.004 . 405 . 36 PRO HD3 H 3.913 0.004 . 406 . 36 PRO C C 174.637 0.000 . 407 . 37 ILE N N 122.036 0.076 . 408 . 37 ILE H H 7.795 0.004 . 409 . 37 ILE CA C 60.553 0.014 . 410 . 37 ILE HA H 4.891 0.002 . 411 . 37 ILE CB C 39.180 0.046 . 412 . 37 ILE HB H 2.111 0.003 . 413 . 37 ILE HG2 H 0.695 0.003 . 414 . 37 ILE CG2 C 16.738 0.196 . 415 . 37 ILE CG1 C 27.742 0.197 . 416 . 37 ILE HG12 H 1.613 0.006 . 417 . 37 ILE HG13 H 0.988 0.005 . 418 . 37 ILE HD1 H 0.886 0.003 . 419 . 37 ILE CD1 C 13.489 0.097 . 420 . 37 ILE C C 174.854 0.021 . 421 . 38 VAL N N 123.957 0.053 . 422 . 38 VAL H H 8.428 0.005 . 423 . 38 VAL CA C 60.253 0.028 . 424 . 38 VAL HA H 4.789 0.002 . 425 . 38 VAL CB C 34.963 0.453 . 426 . 38 VAL HB H 1.891 0.011 . 427 . 38 VAL HG1 H 1.045 0.008 . 428 . 38 VAL HG2 H 1.077 0.006 . 429 . 38 VAL CG1 C 21.838 0.153 . 430 . 38 VAL CG2 C 23.693 0.106 . 431 . 38 VAL C C 173.153 0.014 . 432 . 39 LYS N N 125.376 0.035 . 433 . 39 LYS H H 8.904 0.004 . 434 . 39 LYS CA C 54.594 0.133 . 435 . 39 LYS HA H 5.425 0.008 . 436 . 39 LYS CB C 34.595 0.065 . 437 . 39 LYS HB2 H 1.556 0.005 . 438 . 39 LYS HB3 H 1.605 0.027 . 439 . 39 LYS CG C 25.413 0.200 . 440 . 39 LYS HG2 H 1.341 0.020 . 441 . 39 LYS HG3 H 1.212 0.012 . 442 . 39 LYS CD C 29.724 0.050 . 443 . 39 LYS HD2 H 1.530 0.007 . 444 . 39 LYS HD3 H 1.555 0.018 . 445 . 39 LYS CE C 41.831 0.100 . 446 . 39 LYS HE2 H 2.781 0.004 . 447 . 39 LYS C C 174.910 0.011 . 448 . 40 VAL N N 121.684 0.038 . 449 . 40 VAL H H 8.724 0.006 . 450 . 40 VAL CA C 59.451 0.046 . 451 . 40 VAL HA H 4.578 0.004 . 452 . 40 VAL CB C 36.282 0.029 . 453 . 40 VAL HB H 1.865 0.007 . 454 . 40 VAL HG1 H 0.769 0.015 . 455 . 40 VAL HG2 H 0.797 0.006 . 456 . 40 VAL CG1 C 20.993 0.096 . 457 . 40 VAL CG2 C 22.028 0.027 . 458 . 40 VAL C C 172.439 0.007 . 459 . 41 ARG N N 125.218 0.052 . 460 . 41 ARG H H 9.456 0.004 . 461 . 41 ARG CA C 54.326 0.056 . 462 . 41 ARG HA H 4.990 0.007 . 463 . 41 ARG CB C 32.492 0.092 . 464 . 41 ARG HB2 H 1.530 0.020 . 465 . 41 ARG HB3 H 1.752 0.005 . 466 . 41 ARG CG C 27.475 0.222 . 467 . 41 ARG HG2 H 1.368 0.005 . 468 . 41 ARG HG3 H 1.476 0.016 . 469 . 41 ARG CD C 43.135 0.049 . 470 . 41 ARG HD2 H 3.131 0.004 . 471 . 41 ARG HD3 H 3.041 0.012 . 472 . 41 ARG NE N 118.145 0.039 . 473 . 41 ARG HE H 7.344 0.027 . 474 . 41 ARG CZ C 172.551 0.000 . 475 . 41 ARG C C 174.526 0.007 . 476 . 42 LEU N N 129.983 0.075 . 477 . 42 LEU H H 8.860 0.011 . 478 . 42 LEU CA C 53.485 0.149 . 479 . 42 LEU HA H 5.391 0.007 . 480 . 42 LEU CB C 44.469 0.053 . 481 . 42 LEU HB2 H 1.324 0.003 . 482 . 42 LEU HB3 H 1.663 0.004 . 483 . 42 LEU CG C 27.583 0.189 . 484 . 42 LEU HG H 1.516 0.020 . 485 . 42 LEU HD1 H 0.859 0.014 . 486 . 42 LEU HD2 H 0.935 0.012 . 487 . 42 LEU CD1 C 27.159 0.169 . 488 . 42 LEU CD2 C 24.437 0.060 . 489 . 42 LEU C C 174.735 0.039 . 490 . 43 THR N N 115.178 0.035 . 491 . 43 THR H H 8.807 0.006 . 492 . 43 THR CA C 59.418 0.010 . 493 . 43 THR HA H 4.766 0.001 . 494 . 43 THR CB C 71.754 0.019 . 495 . 43 THR HB H 4.271 0.003 . 496 . 43 THR HG2 H 1.048 0.005 . 497 . 43 THR CG2 C 21.390 0.088 . 498 . 43 THR C C 174.194 0.014 . 499 . 44 GLY N N 106.470 0.051 . 500 . 44 GLY H H 8.432 0.004 . 501 . 44 GLY CA C 44.514 0.124 . 502 . 44 GLY HA2 H 4.394 0.003 . 503 . 44 GLY HA3 H 3.896 0.004 . 504 . 45 PRO CD C 49.627 0.302 . 505 . 45 PRO CA C 64.783 0.301 . 506 . 45 PRO HA H 4.291 0.008 . 507 . 45 PRO CB C 31.655 0.344 . 508 . 45 PRO HB2 H 2.412 0.016 . 509 . 45 PRO HB3 H 1.859 0.008 . 510 . 45 PRO CG C 27.505 0.178 . 511 . 45 PRO HG2 H 1.987 0.013 . 512 . 45 PRO HG3 H 2.149 0.006 . 513 . 45 PRO HD2 H 3.657 0.020 . 514 . 45 PRO HD3 H 3.438 0.004 . 515 . 46 ALA N N 108.837 0.080 . 516 . 46 ALA H H 7.130 0.006 . 517 . 46 ALA CA C 54.487 0.083 . 518 . 46 ALA HA H 4.098 0.002 . 519 . 46 ALA HB H 1.398 0.002 . 520 . 46 ALA CB C 19.352 0.056 . 521 . 47 ALA N N 113.999 0.000 . 522 . 47 ALA CA C 53.955 0.131 . 523 . 47 ALA HA H 3.882 0.004 . 524 . 47 ALA HB H 1.384 0.007 . 525 . 47 ALA CB C 19.129 0.028 . 526 . 48 VAL H H 7.140 0.005 . 527 . 48 VAL CA C 61.308 0.145 . 528 . 48 VAL HA H 4.314 0.005 . 529 . 48 VAL HB H 2.386 0.008 . 530 . 48 VAL HG1 H 0.953 0.011 . 531 . 48 VAL HG2 H 1.002 0.002 . 532 . 48 VAL CG1 C 21.054 0.108 . 533 . 48 VAL CG2 C 19.565 0.040 . 534 . 49 VAL N N 122.606 0.039 . 535 . 49 VAL H H 7.626 0.006 . 536 . 49 VAL CA C 63.096 0.035 . 537 . 49 VAL HA H 3.603 0.000 . 538 . 49 VAL CB C 31.640 0.000 . 539 . 49 VAL HB H 2.248 0.015 . 540 . 49 VAL HG1 H 1.017 0.004 . 541 . 49 VAL HG2 H 0.980 0.002 . 542 . 49 VAL CG1 C 21.259 0.035 . 543 . 49 VAL CG2 C 19.181 0.012 . 544 . 49 VAL C C 176.190 0.000 . 545 . 50 ARG N N 128.065 0.000 . 546 . 50 ARG CA C 60.270 0.321 . 547 . 50 ARG HA H 3.872 0.006 . 548 . 50 ARG CB C 29.696 0.320 . 549 . 50 ARG HB2 H 1.987 0.034 . 550 . 50 ARG HB3 H 1.920 0.014 . 551 . 50 ARG CG C 27.141 0.355 . 552 . 50 ARG HG2 H 1.651 0.006 . 553 . 50 ARG HG3 H 1.773 0.014 . 554 . 50 ARG CD C 43.132 0.034 . 555 . 50 ARG HD2 H 3.265 0.003 . 556 . 50 ARG HE H 9.043 0.000 . 557 . 50 ARG C C 177.803 0.000 . 558 . 51 THR N N 108.185 0.039 . 559 . 51 THR H H 7.897 0.007 . 560 . 51 THR CA C 65.269 0.075 . 561 . 51 THR HA H 3.962 0.007 . 562 . 51 THR CB C 68.263 0.069 . 563 . 51 THR HB H 4.217 0.003 . 564 . 51 THR HG2 H 1.323 0.001 . 565 . 51 THR CG2 C 22.158 0.030 . 566 . 51 THR C C 177.070 0.000 . 567 . 52 VAL N N 122.747 0.043 . 568 . 52 VAL CA C 65.713 0.076 . 569 . 52 VAL HA H 3.833 0.007 . 570 . 52 VAL CB C 31.571 0.140 . 571 . 52 VAL HB H 2.384 0.005 . 572 . 52 VAL HG1 H 1.044 0.007 . 573 . 52 VAL HG2 H 0.856 0.009 . 574 . 52 VAL CG1 C 22.677 0.060 . 575 . 52 VAL CG2 C 21.996 0.072 . 576 . 52 VAL C C 176.718 0.000 . 577 . 53 ARG N N 118.433 0.057 . 578 . 53 ARG H H 7.744 0.010 . 579 . 53 ARG CA C 60.274 0.107 . 580 . 53 ARG HA H 3.624 0.009 . 581 . 53 ARG CB C 29.990 0.412 . 582 . 53 ARG HB2 H 1.894 0.013 . 583 . 53 ARG CG C 27.962 0.425 . 584 . 53 ARG HG2 H 1.405 0.024 . 585 . 53 ARG HG3 H 1.751 0.019 . 586 . 53 ARG CD C 43.147 0.037 . 587 . 53 ARG HD2 H 3.417 0.008 . 588 . 53 ARG HD3 H 3.061 0.006 . 589 . 53 ARG HE H 7.394 0.000 . 590 . 53 ARG C C 178.815 0.032 . 591 . 54 ILE N N 117.529 0.070 . 592 . 54 ILE H H 7.770 0.011 . 593 . 54 ILE CA C 64.077 0.082 . 594 . 54 ILE HA H 3.744 0.004 . 595 . 54 ILE CB C 38.338 0.232 . 596 . 54 ILE HB H 1.819 0.008 . 597 . 54 ILE HG2 H 0.939 0.013 . 598 . 54 ILE CG2 C 16.961 0.106 . 599 . 54 ILE CG1 C 28.605 0.283 . 600 . 54 ILE HG12 H 1.229 0.003 . 601 . 54 ILE HG13 H 1.708 0.010 . 602 . 54 ILE HD1 H 0.862 0.004 . 603 . 54 ILE CD1 C 12.771 0.015 . 604 . 54 ILE C C 177.522 0.008 . 605 . 55 ALA N N 122.344 0.078 . 606 . 55 ALA H H 7.661 0.003 . 607 . 55 ALA CA C 55.072 0.186 . 608 . 55 ALA HA H 4.096 0.004 . 609 . 55 ALA HB H 1.459 0.006 . 610 . 55 ALA CB C 18.334 0.095 . 611 . 55 ALA C C 180.085 0.155 . 612 . 56 VAL N N 116.372 0.066 . 613 . 56 VAL H H 8.521 0.005 . 614 . 56 VAL CA C 66.571 0.091 . 615 . 56 VAL HA H 3.458 0.013 . 616 . 56 VAL CB C 31.603 0.081 . 617 . 56 VAL HB H 2.100 0.003 . 618 . 56 VAL HG1 H 1.077 0.009 . 619 . 56 VAL HG2 H 0.835 0.015 . 620 . 56 VAL CG1 C 23.485 0.075 . 621 . 56 VAL CG2 C 21.769 0.262 . 622 . 56 VAL C C 176.441 0.023 . 623 . 57 SER N N 110.947 0.026 . 624 . 57 SER H H 7.235 0.006 . 625 . 57 SER CA C 61.645 0.060 . 626 . 57 SER HA H 4.038 0.006 . 627 . 57 SER CB C 62.845 0.243 . 628 . 57 SER HB2 H 3.983 0.018 . 629 . 57 SER C C 175.649 0.028 . 630 . 58 LYS N N 118.758 0.030 . 631 . 58 LYS H H 8.375 0.007 . 632 . 58 LYS CA C 59.213 0.342 . 633 . 58 LYS HA H 3.937 0.004 . 634 . 58 LYS CB C 32.891 0.088 . 635 . 58 LYS HB2 H 1.834 0.018 . 636 . 58 LYS HB3 H 1.863 0.015 . 637 . 58 LYS CG C 25.036 0.077 . 638 . 58 LYS HG2 H 1.524 0.004 . 639 . 58 LYS HG3 H 1.339 0.007 . 640 . 58 LYS CD C 29.373 0.063 . 641 . 58 LYS HD2 H 1.626 0.039 . 642 . 58 LYS CE C 41.866 0.010 . 643 . 58 LYS HE2 H 2.941 0.003 . 644 . 58 LYS C C 178.844 0.005 . 645 . 59 LYS N N 117.715 0.058 . 646 . 59 LYS H H 8.292 0.004 . 647 . 59 LYS CA C 58.497 0.041 . 648 . 59 LYS HA H 4.090 0.003 . 649 . 59 LYS CB C 31.316 0.276 . 650 . 59 LYS HB2 H 1.655 0.003 . 651 . 59 LYS HB3 H 1.883 0.009 . 652 . 59 LYS CG C 24.988 0.119 . 653 . 59 LYS HG2 H 1.466 0.020 . 654 . 59 LYS CD C 27.992 0.082 . 655 . 59 LYS HD2 H 1.487 0.023 . 656 . 59 LYS HD3 H 1.668 0.014 . 657 . 59 LYS CE C 41.408 0.132 . 658 . 59 LYS HE2 H 2.654 0.010 . 659 . 59 LYS HE3 H 2.795 0.007 . 660 . 59 LYS C C 178.863 0.009 . 661 . 60 LEU N N 116.840 0.040 . 662 . 60 LEU H H 7.651 0.008 . 663 . 60 LEU CA C 58.834 0.095 . 664 . 60 LEU HA H 3.942 0.003 . 665 . 60 LEU CB C 41.943 0.060 . 666 . 60 LEU HB2 H 1.285 0.007 . 667 . 60 LEU HB3 H 1.981 0.005 . 668 . 60 LEU HG H 1.684 0.004 . 669 . 60 LEU HD1 H 0.834 0.010 . 670 . 60 LEU HD2 H 0.870 0.021 . 671 . 60 LEU CD1 C 26.326 0.110 . 672 . 60 LEU CD2 C 24.792 0.620 . 673 . 60 LEU C C 177.239 0.007 . 674 . 61 ARG N N 113.865 0.051 . 675 . 61 ARG H H 7.446 0.005 . 676 . 61 ARG CA C 59.113 0.079 . 677 . 61 ARG HA H 3.953 0.012 . 678 . 61 ARG CB C 29.457 0.118 . 679 . 61 ARG HB2 H 1.729 0.009 . 680 . 61 ARG HB3 H 1.891 0.006 . 681 . 61 ARG CG C 29.056 0.212 . 682 . 61 ARG HG2 H 1.360 0.006 . 683 . 61 ARG HG3 H 1.891 0.012 . 684 . 61 ARG CD C 43.163 0.076 . 685 . 61 ARG HD2 H 3.069 0.016 . 686 . 61 ARG NE N 118.931 0.016 . 687 . 61 ARG HE H 6.786 0.007 . 688 . 61 ARG CZ C 172.975 0.000 . 689 . 61 ARG C C 177.932 0.019 . 690 . 62 GLU N N 117.414 0.052 . 691 . 62 GLU H H 8.114 0.004 . 692 . 62 GLU CA C 58.311 0.057 . 693 . 62 GLU HA H 3.993 0.002 . 694 . 62 GLU CB C 30.065 0.069 . 695 . 62 GLU HB2 H 2.042 0.009 . 696 . 62 GLU HB3 H 2.170 0.005 . 697 . 62 GLU CG C 36.279 0.038 . 698 . 62 GLU HG2 H 2.404 0.004 . 699 . 62 GLU HG3 H 2.155 0.011 . 700 . 62 GLU C C 178.350 0.004 . 701 . 63 LYS N N 114.674 0.049 . 702 . 63 LYS H H 7.483 0.004 . 703 . 63 LYS CA C 56.920 0.074 . 704 . 63 LYS HA H 4.269 0.004 . 705 . 63 LYS CB C 33.782 0.071 . 706 . 63 LYS HB2 H 1.749 0.020 . 707 . 63 LYS HB3 H 1.922 0.008 . 708 . 63 LYS CG C 25.870 0.163 . 709 . 63 LYS HG2 H 1.560 0.035 . 710 . 63 LYS HG3 H 1.649 0.009 . 711 . 63 LYS CD C 28.559 0.077 . 712 . 63 LYS HD2 H 1.639 0.005 . 713 . 63 LYS HD3 H 1.692 0.002 . 714 . 63 LYS CE C 42.023 0.090 . 715 . 63 LYS HE2 H 2.971 0.016 . 716 . 63 LYS HE3 H 3.005 0.005 . 717 . 63 LYS C C 175.914 0.015 . 718 . 64 ILE N N 117.942 0.028 . 719 . 64 ILE H H 7.855 0.006 . 720 . 64 ILE CA C 58.248 0.000 . 721 . 64 ILE HA H 4.761 0.006 . 722 . 64 ILE CB C 36.237 0.165 . 723 . 64 ILE HB H 2.211 0.009 . 724 . 64 ILE HG2 H 0.749 0.009 . 725 . 64 ILE CG2 C 13.925 0.068 . 726 . 64 ILE CG1 C 26.502 0.081 . 727 . 64 ILE HG12 H 1.477 0.005 . 728 . 64 ILE HG13 H 0.877 0.013 . 729 . 64 ILE HD1 H 0.790 0.005 . 730 . 64 ILE CD1 C 18.766 0.056 . 731 . 64 ILE C C 172.589 0.000 . 732 . 65 PRO CD C 50.432 0.081 . 733 . 65 PRO CA C 64.351 0.004 . 734 . 65 PRO HA H 4.740 0.008 . 735 . 65 PRO CB C 31.744 0.080 . 736 . 65 PRO HB2 H 1.991 0.002 . 737 . 65 PRO HB3 H 2.379 0.004 . 738 . 65 PRO CG C 27.027 0.052 . 739 . 65 PRO HG2 H 1.973 0.005 . 740 . 65 PRO HD2 H 3.434 0.004 . 741 . 65 PRO HD3 H 3.814 0.006 . 742 . 65 PRO C C 177.205 0.008 . 743 . 66 SER N N 111.725 0.060 . 744 . 66 SER H H 8.102 0.007 . 745 . 66 SER CA C 59.799 0.072 . 746 . 66 SER HA H 4.281 0.014 . 747 . 66 SER CB C 63.114 0.022 . 748 . 66 SER HB2 H 3.899 0.006 . 749 . 66 SER C C 175.310 0.029 . 750 . 67 ILE N N 121.327 0.076 . 751 . 67 ILE H H 8.135 0.005 . 752 . 67 ILE CA C 63.270 0.078 . 753 . 67 ILE HA H 3.675 0.005 . 754 . 67 ILE CB C 38.320 0.044 . 755 . 67 ILE HB H 1.844 0.009 . 756 . 67 ILE HG2 H 0.707 0.018 . 757 . 67 ILE CG2 C 18.357 0.163 . 758 . 67 ILE CG1 C 29.282 0.131 . 759 . 67 ILE HG12 H 0.792 0.008 . 760 . 67 ILE HG13 H 1.857 0.003 . 761 . 67 ILE HD1 H 0.850 0.023 . 762 . 67 ILE CD1 C 15.748 0.053 . 763 . 67 ILE C C 175.353 0.000 . 764 . 68 GLN N N 125.037 0.059 . 765 . 68 GLN H H 9.243 0.005 . 766 . 68 GLN CA C 56.329 0.040 . 767 . 68 GLN HA H 4.520 0.004 . 768 . 68 GLN CB C 30.634 0.370 . 769 . 68 GLN HB2 H 1.851 0.004 . 770 . 68 GLN HB3 H 2.172 0.008 . 771 . 68 GLN CG C 33.852 0.112 . 772 . 68 GLN HG2 H 2.530 0.006 . 773 . 68 GLN HG3 H 2.441 0.026 . 774 . 68 GLN CD C 179.435 0.026 . 775 . 68 GLN NE2 N 111.610 0.050 . 776 . 68 GLN HE21 H 7.520 0.008 . 777 . 68 GLN HE22 H 6.834 0.004 . 778 . 68 GLN C C 175.653 0.020 . 779 . 69 ILE N N 117.908 0.035 . 780 . 69 ILE H H 7.457 0.006 . 781 . 69 ILE CA C 59.861 0.047 . 782 . 69 ILE HA H 4.286 0.005 . 783 . 69 ILE CB C 42.817 0.084 . 784 . 69 ILE HB H 1.720 0.005 . 785 . 69 ILE HG2 H 0.861 0.004 . 786 . 69 ILE CG2 C 16.975 0.438 . 787 . 69 ILE CG1 C 27.169 0.110 . 788 . 69 ILE HG12 H 1.428 0.003 . 789 . 69 ILE HG13 H 1.091 0.004 . 790 . 69 ILE HD1 H 0.857 0.004 . 791 . 69 ILE CD1 C 12.723 0.023 . 792 . 69 ILE C C 173.374 0.008 . 793 . 70 VAL N N 125.573 0.063 . 794 . 70 VAL H H 8.503 0.005 . 795 . 70 VAL CA C 60.464 0.017 . 796 . 70 VAL HA H 4.700 0.002 . 797 . 70 VAL CB C 32.666 0.027 . 798 . 70 VAL HB H 2.012 0.003 . 799 . 70 VAL HG1 H 0.720 0.005 . 800 . 70 VAL HG2 H 0.986 0.019 . 801 . 70 VAL CG1 C 21.021 0.071 . 802 . 70 VAL CG2 C 22.291 0.063 . 803 . 70 VAL C C 175.182 0.010 . 804 . 71 GLN N N 128.851 0.069 . 805 . 71 GLN H H 9.298 0.009 . 806 . 71 GLN CA C 54.521 0.022 . 807 . 71 GLN HA H 4.549 0.007 . 808 . 71 GLN CB C 29.680 0.147 . 809 . 71 GLN HB2 H 1.885 0.004 . 810 . 71 GLN HB3 H 1.809 0.014 . 811 . 71 GLN CG C 33.644 0.081 . 812 . 71 GLN HG2 H 2.187 0.006 . 813 . 71 GLN CD C 178.805 0.006 . 814 . 71 GLN NE2 N 108.942 0.043 . 815 . 71 GLN HE21 H 7.174 0.003 . 816 . 71 GLN HE22 H 6.744 0.014 . 817 . 71 GLN C C 173.463 0.062 . 818 . 72 LEU N N 125.236 0.064 . 819 . 72 LEU H H 8.467 0.009 . 820 . 72 LEU CA C 53.053 0.038 . 821 . 72 LEU HA H 5.150 0.004 . 822 . 72 LEU CB C 41.739 0.163 . 823 . 72 LEU HB2 H 1.252 0.004 . 824 . 72 LEU HB3 H 1.823 0.013 . 825 . 72 LEU CG C 26.753 0.118 . 826 . 72 LEU HG H 1.563 0.005 . 827 . 72 LEU HD1 H 0.911 0.006 . 828 . 72 LEU HD2 H 0.719 0.005 . 829 . 72 LEU CD1 C 26.413 0.038 . 830 . 72 LEU CD2 C 24.513 0.050 . 831 . 72 LEU C C 175.995 0.026 . 832 . 73 LEU N N 127.931 0.044 . 833 . 73 LEU H H 9.050 0.005 . 834 . 73 LEU CA C 54.250 0.017 . 835 . 73 LEU HA H 4.674 0.001 . 836 . 73 LEU CB C 43.305 0.080 . 837 . 73 LEU HB2 H 1.372 0.006 . 838 . 73 LEU HB3 H 1.838 0.005 . 839 . 73 LEU CG C 28.378 0.090 . 840 . 73 LEU HG H 1.628 0.009 . 841 . 73 LEU HD1 H 0.811 0.008 . 842 . 73 LEU HD2 H 0.823 0.006 . 843 . 73 LEU CD1 C 25.143 0.122 . 844 . 73 LEU CD2 C 24.536 0.342 . 845 . 73 LEU C C 175.236 0.011 . 846 . 74 SER N N 120.529 0.038 . 847 . 74 SER H H 8.023 0.004 . 848 . 74 SER CA C 59.324 0.011 . 849 . 74 SER HA H 4.604 0.006 . 850 . 74 SER CB C 65.427 0.078 . 851 . 74 SER HB2 H 3.874 0.006 . 852 . 74 SER HB3 H 3.943 0.005 . 853 . 74 SER C C 178.752 0.000 . stop_ save_