data_376 #Corrected using PDB structure: 2FZ5A # #N.B. (Observed* = Observed shift + Offset correction) # #After reference correction, the following residues still #have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: #NUM AA CS Observed* Predicted # 1 M HA 3.73 4.83 # 5 V HA 5.41 4.50 # 6 Y HA 6.10 5.38 # 31 V HA 5.59 4.85 # 39 T HA 5.02 4.30 # 53 G HA 3.29 4.09 # 56 A HA 2.66 3.40 # 64 D HA 4.09 4.85 # 79 K HA 3.59 4.53 # 81 K HA 4.67 3.97 # 83 V HA 5.78 4.85 # 89 Y HA 5.33 4.32 #114 T HA 5.85 4.81 #122 D HA 4.54 5.28 # #After reference correction, the following residues still #have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: #NUM AA CS Observed* Predicted # 9 G H 10.55 8.28 # 12 N H 11.61 7.86 # 13 T H 11.52 7.91 # 66 V H 11.00 7.13 # 88 S H 6.65 9.14 # 92 G H 10.17 7.71 #123 N H 10.61 8.08 #126 E H 10.44 8.31 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.01 N/A N/A N/A N/A 0.12 # #bmr376.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr376.str file): #HA CA CB CO N HN #N/A N/A N/A N/A N/A N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.03 N/A N/A N/A N/A +/-0.09 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.824 N/A N/A N/A N/A 0.229 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.183 N/A N/A N/A N/A 0.480 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; A two-dimensional 1H NMR study on Megasphaera elsdenii flavodoxin in the reduced state ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'van Mierlo' Carlo P.M. . 2 Vervoort Jacques . . 3 Muller Franz . . 4 Bacher Adelbert . . stop_ _BMRB_accession_number 376 _BMRB_flat_file_name bmr376.str _Entry_type revision _Submission_date 1995-07-31 _Accession_date 1996-03-25 _Entry_origination BMRB _NMR_STAR_version 2.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count '1H chemical shifts' 690 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; van Mierlo, Carlo P.M., Vervoort, Jacques, Muller, Franz, Bacher, Adelbert, "A two-dimensional 1H NMR study on Megasphaera elsdenii flavodoxin in the reduced state," Eur. J. Biochem. 187, 521-541 (1990). ; _Citation_title ; A two-dimensional 1H NMR study on Megasphaera elsdenii flavodoxin in the reduced state ; _Citation_status published _Citation_type journal _MEDLINE_UI_code ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'van Mierlo' Carlo P.M. . 2 Vervoort Jacques . . 3 Muller Franz . . 4 Bacher Adelbert . . stop_ _Journal_abbreviation 'Eur. J. Biochem.' _Journal_volume 187 _Page_first 521 _Page_last 541 _Year 1990 save_ ################################## # Molecular system description # ################################## save_system_flavodoxin _Saveframe_category molecular_system _Mol_system_name flavodoxin _Abbreviation_common ? loop_ _Mol_system_component_name _Mol_label flavodoxin $flavodoxin stop_ _System_physical_state ? _System_oligomer_state ? _System_paramagnetic ? save_ ######################## # Monomeric polymers # ######################## save_flavodoxin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common flavodoxin _Abbreviation_common ? ############################## # Polymer residue sequence # ############################## _Residue_count 137 _Mol_residue_sequence ; MVEIVYWSGTGNTEAMANEI EAAVKAAGADVESVRFEDTN VDDVASKDVILLGCPAMGSE ELEDSVVEPFFTDLAPKLKG KKVGLFGSYGWGSGEWMDAW KQRTEDTGATVIGTAIVNEM PDNAPECKELGEAAAKA ; loop_ _Residue_seq_code _Residue_label 1 MET 2 VAL 3 GLU 4 ILE 5 VAL 6 TYR 7 TRP 8 SER 9 GLY 10 THR 11 GLY 12 ASN 13 THR 14 GLU 15 ALA 16 MET 17 ALA 18 ASN 19 GLU 20 ILE 21 GLU 22 ALA 23 ALA 24 VAL 25 LYS 26 ALA 27 ALA 28 GLY 29 ALA 30 ASP 31 VAL 32 GLU 33 SER 34 VAL 35 ARG 36 PHE 37 GLU 38 ASP 39 THR 40 ASN 41 VAL 42 ASP 43 ASP 44 VAL 45 ALA 46 SER 47 LYS 48 ASP 49 VAL 50 ILE 51 LEU 52 LEU 53 GLY 54 CYS 55 PRO 56 ALA 57 MET 58 GLY 59 SER 60 GLU 61 GLU 62 LEU 63 GLU 64 ASP 65 SER 66 VAL 67 VAL 68 GLU 69 PRO 70 PHE 71 PHE 72 THR 73 ASP 74 LEU 75 ALA 76 PRO 77 LYS 78 LEU 79 LYS 80 GLY 81 LYS 82 LYS 83 VAL 84 GLY 85 LEU 86 PHE 87 GLY 88 SER 89 TYR 90 GLY 91 TRP 92 GLY 93 SER 94 GLY 95 GLU 96 TRP 97 MET 98 ASP 99 ALA 100 TRP 101 LYS 102 GLN 103 ARG 104 THR 105 GLU 106 ASP 107 THR 108 GLY 109 ALA 110 THR 111 VAL 112 ILE 113 GLY 114 THR 115 ALA 116 ILE 117 VAL 118 ASN 119 GLU 120 MET 121 PRO 122 ASP 123 ASN 124 ALA 125 PRO 126 GLU 127 CYS 128 LYS 129 GLU 130 LEU 131 GLY 132 GLU 133 ALA 134 ALA 135 ALA 136 LYS 137 ALA stop_ _Sequence_homology_query_date 2004-07-29 _Sequence_homology_query_revised_last_date 2004-07-16 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 PIR FXME "flavodoxin - Megasphaera elsdenii" 100.00 137 100 100 7e-75 SWISS-PROT P00321 "FLAV_MEGEL Flavodoxin" 100.00 137 100 100 7e-75 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Genus _Species _Strain $flavodoxin . ? Megasphaera elsdenii generic stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method $flavodoxin 'not available' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling ? ? ? ? stop_ save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 8.3 . na temperature 314 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _Saveframe_category chemical_shift_reference loop_ _Mol_common_name _Atom_type _Chem_shift_units _Chem_shift_value TSP H ppm 0 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of the ring # # (e.g. Tyr HE1 and HE2 protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_assignment_data_set_one _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_condition_set_one _Chem_shift_reference_set_label $chem_shift_reference_par_set_one _Mol_system_component_name 'flavodoxin' loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 MET HA H 3.74 . 1 2 1 MET HB2 H 2.04 . 2 3 1 MET HB3 H 2.21 . 2 4 1 MET HG2 H 2.51 . 1 5 1 MET HG3 H 2.51 . 1 6 2 VAL H H 8.33 . 1 7 2 VAL HA H 4.40 . 1 8 2 VAL HB H 2.03 . 1 9 2 VAL HG1 H 0.71 . 2 10 2 VAL HG2 H 0.81 . 2 11 3 GLU H H 8.69 . 1 12 3 GLU HA H 5.15 . 1 13 3 GLU HB2 H 1.85 . 2 14 3 GLU HB3 H 2.17 . 2 15 4 ILE H H 9.11 . 1 16 4 ILE HA H 5.05 . 1 17 4 ILE HB H 2.08 . 1 18 4 ILE HG12 H 1.61 . 1 19 4 ILE HG13 H 1.61 . 1 20 4 ILE HG2 H 1.02 . 1 21 4 ILE HD1 H 0.64 . 1 22 5 VAL H H 9.25 . 1 23 5 VAL HA H 5.42 . 1 24 5 VAL HB H 1.48 . 1 25 5 VAL HG1 H 0.31 . 2 26 5 VAL HG2 H 0.60 . 2 27 6 TYR H H 7.95 . 1 28 6 TYR HA H 6.11 . 1 29 6 TYR HB2 H 2.73 . 2 30 6 TYR HB3 H 2.78 . 2 31 6 TYR HD1 H 6.60 . 1 32 6 TYR HD2 H 6.60 . 1 33 6 TYR HE1 H 6.49 . 1 34 6 TYR HE2 H 6.49 . 1 35 7 TRP H H 8.43 . 1 36 7 TRP HA H 4.46 . 1 37 7 TRP HB2 H 3.24 . 1 38 7 TRP HB3 H 3.24 . 1 39 7 TRP HD1 H 7.50 . 1 40 7 TRP HE1 H 9.89 . 1 41 7 TRP HE3 H 7.38 . 1 42 7 TRP HZ2 H 7.47 . 1 43 7 TRP HZ3 H 7.06 . 1 44 7 TRP HH2 H 7.19 . 1 45 8 SER H H 5.82 . 1 46 8 SER HA H 4.36 . 1 47 8 SER HB2 H 3.43 . 2 48 8 SER HB3 H 3.58 . 2 49 8 SER OOH H 8.06 . 1 50 9 GLY H H 10.43 . 1 51 9 GLY HA2 H 3.79 . 1 52 9 GLY HA3 H 3.79 . 1 53 10 THR H H 9.35 . 1 54 10 THR HA H 4.66 . 1 55 10 THR HB H 4.59 . 1 56 10 THR HG2 H 1.21 . 1 57 11 GLY H H 7.55 . 1 58 11 GLY HA2 H 3.64 . 2 59 11 GLY HA3 H 4.43 . 2 60 12 ASN H H 11.49 . 1 61 12 ASN HA H 4.63 . 1 62 12 ASN HB2 H 2.64 . 2 63 12 ASN HB3 H 3.25 . 2 64 12 ASN HD21 H 6.42 . 1 65 12 ASN HD22 H 8.21 . 1 66 13 THR H H 11.40 . 1 67 13 THR HA H 3.86 . 1 68 13 THR HB H 4.43 . 1 69 13 THR HG1 H 6.17 . 1 70 13 THR HG2 H 1.49 . 1 71 14 GLU H H 7.17 . 1 72 14 GLU HA H 3.30 . 1 73 15 ALA H H 7.97 . 1 74 15 ALA HA H 4.16 . 1 75 15 ALA HB H 1.65 . 1 76 16 MET H H 8.01 . 1 77 16 MET HA H 3.79 . 1 78 16 MET HB2 H 2.58 . 1 79 16 MET HB3 H 2.58 . 1 80 16 MET HG2 H 3.03 . 1 81 16 MET HG3 H 3.03 . 1 82 16 MET HE H 2.15 . 1 83 17 ALA H H 8.27 . 1 84 17 ALA HA H 3.30 . 1 85 17 ALA HB H 0.91 . 1 86 18 ASN H H 7.86 . 1 87 18 ASN HA H 4.32 . 1 88 18 ASN HB2 H 2.76 . 2 89 18 ASN HB3 H 2.93 . 2 90 19 GLU H H 8.04 . 1 91 19 GLU HA H 3.97 . 1 92 19 GLU HB2 H 2.09 . 2 93 19 GLU HB3 H 2.13 . 2 94 20 ILE H H 8.81 . 1 95 20 ILE HA H 3.33 . 1 96 20 ILE HB H 1.29 . 1 97 20 ILE HG12 H 0.74 . 2 98 20 ILE HG13 H 1.53 . 2 99 20 ILE HG2 H 0.38 . 1 100 20 ILE HD1 H -0.43 . 1 101 21 GLU H H 8.71 . 1 102 21 GLU HA H 3.47 . 1 103 21 GLU HB2 H 2.02 . 2 104 21 GLU HB3 H 2.09 . 2 105 22 ALA H H 7.67 . 1 106 22 ALA HA H 3.98 . 1 107 22 ALA HB H 1.46 . 1 108 23 ALA H H 7.57 . 1 109 23 ALA HA H 4.18 . 1 110 23 ALA HB H 1.61 . 1 111 24 VAL H H 8.42 . 1 112 24 VAL HA H 3.38 . 1 113 24 VAL HB H 2.12 . 1 114 24 VAL HG1 H 0.77 . 2 115 24 VAL HG2 H 1.08 . 2 116 25 LYS H H 8.17 . 1 117 25 LYS HA H 4.31 . 1 118 25 LYS HB2 H 1.83 . 1 119 25 LYS HB3 H 1.83 . 1 120 25 LYS HD2 H 1.65 . 2 121 25 LYS HD3 H 1.73 . 2 122 25 LYS HE2 H 2.96 . 1 123 25 LYS HE3 H 2.96 . 1 124 26 ALA H H 8.17 . 1 125 26 ALA HA H 4.14 . 1 126 26 ALA HB H 1.50 . 1 127 27 ALA H H 7.40 . 1 128 27 ALA HA H 4.39 . 1 129 27 ALA HB H 1.47 . 1 130 28 GLY H H 7.83 . 1 131 28 GLY HA2 H 3.75 . 2 132 28 GLY HA3 H 4.25 . 2 133 29 ALA H H 7.33 . 1 134 29 ALA HA H 4.81 . 1 135 29 ALA HB H 1.36 . 1 136 30 ASP H H 8.22 . 1 137 30 ASP HA H 4.75 . 1 138 30 ASP HB2 H 2.53 . 2 139 30 ASP HB3 H 2.69 . 2 140 31 VAL H H 8.17 . 1 141 31 VAL HA H 5.60 . 1 142 31 VAL HB H 2.06 . 1 143 31 VAL HG1 H 0.88 . 2 144 31 VAL HG2 H 0.95 . 2 145 32 GLU H H 8.15 . 1 146 32 GLU HA H 4.66 . 1 147 32 GLU HB2 H 1.99 . 2 148 32 GLU HB3 H 2.10 . 2 149 32 GLU HG2 H 2.25 . 1 150 32 GLU HG3 H 2.25 . 1 151 33 SER H H 8.43 . 1 152 33 SER HA H 6.01 . 1 153 33 SER HB2 H 3.58 . 2 154 33 SER HB3 H 3.66 . 2 155 34 VAL H H 9.53 . 1 156 34 VAL HA H 4.53 . 1 157 34 VAL HB H 2.06 . 1 158 34 VAL HG1 H 0.84 . 2 159 34 VAL HG2 H 0.97 . 2 160 35 ARG H H 8.17 . 1 161 35 ARG HA H 4.45 . 1 162 36 PHE H H 7.65 . 1 163 36 PHE HA H 3.25 . 1 164 36 PHE HB2 H 2.43 . 2 165 36 PHE HB3 H 2.52 . 2 166 36 PHE HD1 H 6.12 . 1 167 36 PHE HD2 H 6.12 . 1 168 36 PHE HE1 H 7.40 . 1 169 36 PHE HE2 H 7.40 . 1 170 36 PHE HZ H 7.15 . 1 171 37 GLU H H 10.24 . 1 172 37 GLU HA H 4.13 . 1 173 37 GLU HB2 H 2.20 . 2 174 37 GLU HB3 H 2.27 . 2 175 37 GLU HG2 H 2.40 . 1 176 37 GLU HG3 H 2.40 . 1 177 38 ASP H H 7.62 . 1 178 38 ASP HA H 4.98 . 1 179 38 ASP HB2 H 2.59 . 2 180 38 ASP HB3 H 3.00 . 2 181 39 THR H H 7.56 . 1 182 39 THR HA H 5.03 . 1 183 39 THR HB H 3.97 . 1 184 39 THR HG2 H 1.15 . 1 185 40 ASN H H 9.24 . 1 186 40 ASN HA H 5.29 . 1 187 40 ASN HB2 H 2.91 . 1 188 40 ASN HB3 H 2.91 . 1 189 41 VAL H H 8.49 . 1 190 41 VAL HA H 3.31 . 1 191 41 VAL HB H 1.62 . 1 192 41 VAL HG1 H 0.44 . 2 193 41 VAL HG2 H 0.55 . 2 194 42 ASP H H 7.98 . 1 195 42 ASP HA H 4.31 . 1 196 42 ASP HB2 H 2.57 . 2 197 42 ASP HB3 H 2.60 . 2 198 43 ASP H H 8.07 . 1 199 43 ASP HA H 4.45 . 1 200 43 ASP HB2 H 2.59 . 2 201 43 ASP HB3 H 2.70 . 2 202 44 VAL H H 7.75 . 1 203 44 VAL HA H 3.72 . 1 204 44 VAL HB H 2.25 . 1 205 44 VAL HG1 H 1.05 . 2 206 44 VAL HG2 H 1.35 . 2 207 45 ALA H H 8.30 . 1 208 45 ALA HA H 3.98 . 1 209 45 ALA HB H 1.48 . 1 210 46 SER H H 7.28 . 1 211 46 SER HA H 4.45 . 1 212 46 SER HB2 H 4.03 . 2 213 46 SER HB3 H 4.12 . 2 214 47 LYS H H 7.59 . 1 215 47 LYS HA H 4.54 . 1 216 47 LYS HB2 H 1.90 . 2 217 47 LYS HB3 H 1.98 . 2 218 48 ASP H H 7.85 . 1 219 48 ASP HA H 4.55 . 1 220 48 ASP HB2 H 2.74 . 2 221 48 ASP HB3 H 2.83 . 2 222 49 VAL H H 7.48 . 1 223 49 VAL HA H 4.89 . 1 224 49 VAL HB H 2.06 . 1 225 49 VAL HG1 H 0.85 . 2 226 49 VAL HG2 H 0.98 . 2 227 50 ILE H H 8.61 . 1 228 50 ILE HA H 4.87 . 1 229 50 ILE HB H 1.64 . 1 230 50 ILE HG12 H 1.45 . 1 231 50 ILE HG13 H 1.45 . 1 232 50 ILE HG2 H 0.85 . 1 233 51 LEU H H 9.65 . 1 234 51 LEU HA H 5.49 . 1 235 51 LEU HB2 H 1.18 . 2 236 51 LEU HB3 H 2.10 . 2 237 51 LEU HG H 1.47 . 1 238 51 LEU HD1 H 0.56 . 2 239 51 LEU HD2 H 0.68 . 2 240 52 LEU H H 8.57 . 1 241 52 LEU HA H 5.54 . 1 242 52 LEU HB2 H 1.52 . 2 243 52 LEU HB3 H 1.95 . 2 244 52 LEU HG H 1.75 . 1 245 52 LEU HD1 H 0.99 . 2 246 52 LEU HD2 H 1.11 . 2 247 53 GLY H H 9.37 . 1 248 53 GLY HA2 H 1.80 . 2 249 53 GLY HA3 H 4.79 . 2 250 54 CYS H H 9.36 . 1 251 54 CYS HA H 5.60 . 1 252 54 CYS HB2 H 2.86 . 1 253 54 CYS HB3 H 2.86 . 1 254 54 CYS HG H 5.05 . 1 255 55 PRO HA H 5.40 . 1 256 55 PRO HB2 H 2.07 . 2 257 55 PRO HB3 H 2.32 . 2 258 55 PRO HG2 H 1.85 . 1 259 55 PRO HG3 H 1.85 . 1 260 55 PRO HD2 H 4.39 . 2 261 55 PRO HD3 H 4.95 . 2 262 56 ALA H H 6.46 . 1 263 56 ALA HA H 2.67 . 1 264 56 ALA HB H 0.09 . 1 265 57 MET H H 7.96 . 1 266 57 MET HA H 5.11 . 1 267 57 MET HB2 H 1.15 . 2 268 57 MET HB3 H 1.60 . 2 269 57 MET HG2 H 2.29 . 1 270 57 MET HG3 H 2.29 . 1 271 58 GLY H H 6.95 . 1 272 58 GLY HA2 H 3.72 . 2 273 58 GLY HA3 H 3.86 . 2 274 59 SER H H 9.05 . 1 275 59 SER HA H 5.10 . 1 276 59 SER HB2 H 3.71 . 2 277 59 SER HB3 H 3.90 . 2 278 60 GLU H H 9.39 . 1 279 60 GLU HA H 3.73 . 1 280 60 GLU HB2 H 2.10 . 2 281 60 GLU HB3 H 2.41 . 2 282 60 GLU HG2 H 2.62 . 1 283 60 GLU HG3 H 2.62 . 1 284 61 GLU H H 9.19 . 1 285 61 GLU HA H 4.54 . 1 286 61 GLU HB2 H 1.79 . 2 287 61 GLU HB3 H 2.07 . 2 288 61 GLU HG2 H 2.34 . 1 289 61 GLU HG3 H 2.34 . 1 290 62 LEU H H 7.56 . 1 291 62 LEU HA H 4.19 . 1 292 62 LEU HB2 H 0.73 . 2 293 62 LEU HB3 H 1.39 . 2 294 62 LEU HG H 1.06 . 1 295 62 LEU HD1 H 0.64 . 2 296 62 LEU HD2 H 0.22 . 2 297 63 GLU H H 6.00 . 1 298 63 GLU HA H 3.24 . 1 299 63 GLU HB2 H 0.74 . 2 300 63 GLU HB3 H 1.47 . 2 301 63 GLU HG2 H 0.30 . 2 302 63 GLU HG3 H 1.22 . 2 303 64 ASP H H 7.91 . 1 304 64 ASP HA H 4.10 . 1 305 64 ASP HB2 H 2.58 . 2 306 64 ASP HB3 H 2.68 . 2 307 65 SER H H 8.22 . 1 308 65 SER HA H 4.31 . 1 309 65 SER HB2 H 3.82 . 2 310 65 SER HB3 H 3.93 . 2 311 66 VAL H H 10.88 . 1 312 66 VAL HA H 4.02 . 1 313 66 VAL HB H 1.65 . 1 314 66 VAL HG1 H 0.80 . 2 315 66 VAL HG2 H 0.97 . 2 316 67 VAL H H 7.82 . 1 317 67 VAL HA H 2.57 . 1 318 67 VAL HB H 2.05 . 1 319 67 VAL HG1 H 0.37 . 2 320 67 VAL HG2 H 0.59 . 2 321 68 GLU H H 8.55 . 1 322 68 GLU HA H 4.15 . 1 323 69 PRO HA H 4.27 . 1 324 69 PRO HB2 H 2.25 . 1 325 69 PRO HB3 H 2.25 . 1 326 69 PRO HG2 H 1.82 . 1 327 69 PRO HG3 H 1.82 . 1 328 69 PRO HD2 H 3.11 . 2 329 69 PRO HD3 H 3.43 . 2 330 70 PHE H H 7.10 . 1 331 70 PHE HA H 4.13 . 1 332 70 PHE HB2 H 3.15 . 1 333 70 PHE HB3 H 3.15 . 1 334 70 PHE HD1 H 7.30 . 1 335 70 PHE HD2 H 7.30 . 1 336 70 PHE HE1 H 7.34 . 1 337 70 PHE HE2 H 7.34 . 1 338 70 PHE HZ H 7.11 . 1 339 71 PHE H H 9.81 . 1 340 71 PHE HA H 4.19 . 1 341 71 PHE HB2 H 3.06 . 1 342 71 PHE HB3 H 3.06 . 1 343 71 PHE HD1 H 7.27 . 1 344 71 PHE HD2 H 7.27 . 1 345 72 THR H H 8.55 . 1 346 72 THR HA H 3.71 . 1 347 72 THR HB H 4.28 . 1 348 72 THR HG2 H 1.23 . 1 349 73 ASP H H 7.26 . 1 350 73 ASP HA H 4.48 . 1 351 73 ASP HB2 H 2.46 . 2 352 73 ASP HB3 H 2.62 . 2 353 74 LEU H H 8.42 . 1 354 74 LEU HA H 3.93 . 1 355 74 LEU HB2 H 1.92 . 1 356 74 LEU HB3 H 1.92 . 1 357 74 LEU HG H 1.66 . 1 358 74 LEU HD1 H 1.05 . 2 359 74 LEU HD2 H 1.28 . 2 360 75 ALA H H 8.13 . 1 361 75 ALA HA H 3.73 . 1 362 75 ALA HB H 1.13 . 1 363 76 PRO HA H 4.46 . 1 364 76 PRO HB2 H 1.80 . 2 365 76 PRO HB3 H 2.41 . 2 366 76 PRO HG2 H 1.98 . 1 367 76 PRO HG3 H 1.98 . 1 368 76 PRO HD2 H 3.59 . 1 369 76 PRO HD3 H 3.59 . 1 370 77 LYS H H 8.21 . 1 371 77 LYS HA H 4.39 . 1 372 77 LYS HB2 H 1.89 . 1 373 77 LYS HB3 H 1.89 . 1 374 78 LEU H H 7.60 . 1 375 78 LEU HA H 4.19 . 1 376 78 LEU HB2 H 2.10 . 1 377 78 LEU HB3 H 2.10 . 1 378 78 LEU HD1 H 0.68 . 2 379 78 LEU HD2 H 0.89 . 2 380 79 LYS H H 7.05 . 1 381 79 LYS HA H 3.60 . 1 382 79 LYS HB2 H 1.82 . 2 383 79 LYS HB3 H 1.99 . 2 384 79 LYS HD2 H 1.59 . 1 385 79 LYS HD3 H 1.59 . 1 386 79 LYS HE2 H 3.07 . 1 387 79 LYS HE3 H 3.07 . 1 388 80 GLY H H 7.77 . 1 389 80 GLY HA2 H 3.89 . 2 390 80 GLY HA3 H 4.21 . 2 391 81 LYS H H 8.15 . 1 392 81 LYS HA H 4.68 . 1 393 81 LYS HB2 H 1.85 . 2 394 81 LYS HB3 H 1.97 . 2 395 81 LYS HG2 H 1.43 . 1 396 81 LYS HG3 H 1.43 . 1 397 81 LYS HD2 H 1.66 . 1 398 81 LYS HD3 H 1.66 . 1 399 82 LYS H H 7.88 . 1 400 82 LYS HA H 5.00 . 1 401 82 LYS HB2 H 2.18 . 1 402 82 LYS HB3 H 2.18 . 1 403 82 LYS HG2 H 1.42 . 2 404 82 LYS HG3 H 1.57 . 2 405 82 LYS HD2 H 1.67 . 1 406 82 LYS HD3 H 1.67 . 1 407 82 LYS HE2 H 3.03 . 1 408 82 LYS HE3 H 3.03 . 1 409 83 VAL H H 8.88 . 1 410 83 VAL HA H 5.79 . 1 411 83 VAL HB H 1.59 . 1 412 83 VAL HG1 H 0.88 . 1 413 83 VAL HG2 H 0.88 . 1 414 84 GLY H H 9.31 . 1 415 84 GLY HA2 H 3.32 . 2 416 84 GLY HA3 H 5.18 . 2 417 85 LEU H H 7.35 . 1 418 85 LEU HA H 5.54 . 1 419 85 LEU HB2 H 0.46 . 2 420 85 LEU HB3 H 1.52 . 2 421 85 LEU HG H 0.94 . 1 422 85 LEU HD1 H 0.39 . 2 423 85 LEU HD2 H 0.05 . 2 424 86 PHE H H 9.29 . 1 425 86 PHE HA H 6.08 . 1 426 86 PHE HB2 H 2.91 . 2 427 86 PHE HB3 H 3.14 . 2 428 86 PHE HD1 H 6.69 . 1 429 86 PHE HD2 H 7.09 . 1 430 86 PHE HE1 H 6.84 . 1 431 86 PHE HE2 H 7.32 . 1 432 86 PHE HZ H 6.82 . 1 433 87 GLY H H 8.20 . 1 434 87 GLY HA2 H 4.06 . 2 435 87 GLY HA3 H 5.25 . 2 436 88 SER H H 6.53 . 1 437 88 SER HA H 6.11 . 1 438 88 SER HB2 H 3.72 . 1 439 88 SER HB3 H 3.72 . 1 440 88 SER OOH H 6.49 . 1 441 89 TYR H H 8.05 . 1 442 89 TYR HA H 5.34 . 1 443 89 TYR HB2 H 2.64 . 2 444 89 TYR HB3 H 3.13 . 2 445 89 TYR HD1 H 7.08 . 1 446 89 TYR HD2 H 7.08 . 1 447 89 TYR HE1 H 6.60 . 1 448 89 TYR HE2 H 6.60 . 1 449 90 GLY H H 9.64 . 1 450 90 GLY HA2 H 3.54 . 2 451 90 GLY HA3 H 4.41 . 2 452 91 TRP H H 8.06 . 1 453 91 TRP HA H 5.05 . 1 454 91 TRP HB2 H 3.27 . 2 455 91 TRP HB3 H 3.49 . 2 456 91 TRP HD1 H 7.11 . 1 457 91 TRP HE1 H 10.20 . 1 458 91 TRP HE3 H 7.52 . 1 459 91 TRP HZ2 H 7.78 . 1 460 91 TRP HZ3 H 7.10 . 1 461 91 TRP HH2 H 6.95 . 1 462 92 GLY H H 10.05 . 1 463 93 SER H H 9.65 . 1 464 93 SER HA H 4.63 . 1 465 93 SER HB2 H 3.88 . 2 466 93 SER HB3 H 4.01 . 2 467 94 GLY H H 9.48 . 1 468 94 GLY HA2 H 4.04 . 2 469 94 GLY HA3 H 3.67 . 2 470 95 GLU H H 8.86 . 1 471 95 GLU HA H 4.03 . 1 472 95 GLU HB2 H 2.03 . 2 473 95 GLU HB3 H 2.17 . 2 474 95 GLU HG2 H 2.38 . 2 475 95 GLU HG3 H 2.70 . 2 476 96 TRP H H 9.75 . 1 477 96 TRP HA H 4.39 . 1 478 96 TRP HB2 H 3.00 . 2 479 96 TRP HB3 H 3.26 . 2 480 96 TRP HD1 H 6.40 . 1 481 96 TRP HE1 H 9.05 . 1 482 96 TRP HE3 H 7.45 . 1 483 96 TRP HZ2 H 7.38 . 1 484 96 TRP HZ3 H 6.61 . 1 485 96 TRP HH2 H 7.10 . 1 486 97 MET H H 6.74 . 1 487 97 MET HA H 3.99 . 1 488 97 MET HB2 H 0.17 . 2 489 97 MET HB3 H 1.39 . 2 490 97 MET HG2 H 2.01 . 2 491 97 MET HG3 H 2.10 . 2 492 97 MET HE H 1.56 . 1 493 98 ASP H H 7.35 . 1 494 98 ASP HA H 4.24 . 1 495 98 ASP HB2 H 2.68 . 2 496 98 ASP HB3 H 2.71 . 2 497 99 ALA H H 7.88 . 1 498 99 ALA HA H 4.22 . 1 499 99 ALA HB H 1.57 . 1 500 100 TRP H H 8.29 . 1 501 100 TRP HA H 4.44 . 1 502 100 TRP HB2 H 3.03 . 2 503 100 TRP HB3 H 3.33 . 2 504 100 TRP HD1 H 6.36 . 1 505 100 TRP HE1 H 6.12 . 1 506 100 TRP HE3 H 7.08 . 1 507 100 TRP HZ2 H 6.73 . 1 508 100 TRP HH2 H 7.33 . 1 509 101 LYS H H 9.18 . 1 510 101 LYS HA H 3.52 . 1 511 101 LYS HB2 H 1.59 . 2 512 101 LYS HB3 H 1.96 . 2 513 101 LYS HG2 H 1.13 . 2 514 101 LYS HG3 H 1.31 . 2 515 101 LYS HD2 H 1.59 . 1 516 101 LYS HD3 H 1.59 . 1 517 101 LYS HE2 H 2.85 . 1 518 101 LYS HE3 H 2.85 . 1 519 102 GLN H H 7.65 . 1 520 102 GLN HA H 4.12 . 1 521 102 GLN HB2 H 2.25 . 1 522 102 GLN HB3 H 2.25 . 1 523 103 ARG H H 8.23 . 1 524 103 ARG HA H 4.25 . 1 525 104 THR H H 8.50 . 1 526 104 THR HA H 3.99 . 1 527 104 THR HB H 4.08 . 1 528 104 THR HG1 H 3.68 . 1 529 104 THR HG2 H 0.96 . 1 530 105 GLU H H 9.09 . 1 531 105 GLU HA H 4.12 . 1 532 105 GLU HB2 H 2.12 . 2 533 105 GLU HB3 H 2.27 . 2 534 105 GLU HG2 H 2.53 . 1 535 105 GLU HG3 H 2.53 . 1 536 106 ASP H H 8.23 . 1 537 106 ASP HA H 4.56 . 1 538 106 ASP HB2 H 2.80 . 2 539 106 ASP HB3 H 2.95 . 2 540 107 THR H H 7.48 . 1 541 107 THR HA H 4.31 . 1 542 107 THR HB H 4.42 . 1 543 107 THR HG1 H 5.39 . 1 544 107 THR HG2 H 1.52 . 1 545 108 GLY H H 7.94 . 1 546 108 GLY HA2 H 3.91 . 2 547 108 GLY HA3 H 4.44 . 2 548 109 ALA H H 7.55 . 1 549 109 ALA HA H 4.65 . 1 550 109 ALA HB H 1.30 . 1 551 110 THR H H 8.86 . 1 552 110 THR HA H 4.37 . 1 553 110 THR HB H 3.99 . 1 554 110 THR HG2 H 1.13 . 1 555 111 VAL H H 9.03 . 1 556 111 VAL HA H 5.09 . 1 557 111 VAL HB H 2.09 . 1 558 111 VAL HG1 H 0.79 . 1 559 111 VAL HG2 H 0.79 . 1 560 112 ILE H H 8.85 . 1 561 112 ILE HA H 4.21 . 1 562 112 ILE HB H 1.91 . 1 563 112 ILE HG12 H 0.87 . 2 564 112 ILE HG13 H 1.09 . 2 565 112 ILE HG2 H 0.68 . 1 566 112 ILE HD1 H 0.57 . 1 567 113 GLY H H 6.93 . 1 568 113 GLY HA2 H 3.97 . 2 569 113 GLY HA3 H 4.15 . 2 570 114 THR H H 8.03 . 1 571 114 THR HA H 5.86 . 1 572 114 THR HB H 3.99 . 1 573 114 THR HG2 H 0.95 . 1 574 115 ALA H H 8.44 . 1 575 115 ALA HA H 4.90 . 1 576 115 ALA HB H 1.14 . 1 577 116 ILE H H 8.50 . 1 578 116 ILE HA H 5.99 . 1 579 116 ILE HB H 2.26 . 1 580 116 ILE HG12 H 1.15 . 2 581 116 ILE HG13 H 1.67 . 2 582 116 ILE HG2 H 0.79 . 1 583 116 ILE HD1 H 0.61 . 1 584 117 VAL H H 7.67 . 1 585 117 VAL HA H 4.38 . 1 586 117 VAL HB H 2.16 . 1 587 117 VAL HG1 H 0.72 . 2 588 117 VAL HG2 H 0.89 . 2 589 118 ASN H H 8.33 . 1 590 118 ASN HA H 3.70 . 1 591 118 ASN HB2 H 2.30 . 2 592 118 ASN HB3 H 2.47 . 2 593 118 ASN HD21 H 6.91 . 1 594 118 ASN HD22 H 6.23 . 1 595 119 GLU H H 8.65 . 1 596 119 GLU HA H 3.39 . 1 597 119 GLU HB2 H 2.15 . 2 598 119 GLU HB3 H 2.34 . 2 599 119 GLU HG2 H 2.02 . 1 600 119 GLU HG3 H 2.02 . 1 601 120 MET H H 7.41 . 1 602 120 MET HA H 4.44 . 1 603 120 MET HB2 H 2.06 . 1 604 120 MET HB3 H 2.06 . 1 605 120 MET HG2 H 2.57 . 2 606 120 MET HG3 H 2.71 . 2 607 121 PRO HA H 4.46 . 1 608 121 PRO HD2 H 3.48 . 2 609 121 PRO HD3 H 4.36 . 2 610 122 ASP H H 8.05 . 1 611 122 ASP HA H 4.55 . 1 612 122 ASP HB2 H 2.41 . 2 613 122 ASP HB3 H 2.68 . 2 614 123 ASN H H 10.49 . 1 615 123 ASN HA H 4.06 . 1 616 123 ASN HB2 H 2.81 . 2 617 123 ASN HB3 H 2.91 . 2 618 124 ALA H H 9.22 . 1 619 124 ALA HA H 4.55 . 1 620 124 ALA HB H 1.68 . 1 621 125 PRO HA H 4.29 . 1 622 125 PRO HB2 H 2.01 . 2 623 125 PRO HB3 H 2.42 . 2 624 125 PRO HG2 H 2.18 . 1 625 125 PRO HG3 H 2.18 . 1 626 125 PRO HD2 H 4.14 . 2 627 125 PRO HD3 H 4.19 . 2 628 126 GLU H H 10.32 . 1 629 126 GLU HA H 4.08 . 1 630 126 GLU HB2 H 1.85 . 2 631 126 GLU HB3 H 1.99 . 2 632 126 GLU HG2 H 2.47 . 2 633 126 GLU HG3 H 2.96 . 2 634 127 CYS H H 7.07 . 1 635 127 CYS HA H 3.62 . 1 636 127 CYS HB2 H 2.61 . 2 637 127 CYS HB3 H 3.33 . 2 638 127 CYS HG H 1.90 . 1 639 128 LYS H H 6.92 . 1 640 128 LYS HA H 3.74 . 1 641 128 LYS HB2 H 1.79 . 2 642 128 LYS HB3 H 1.89 . 2 643 128 LYS HG2 H 1.30 . 2 644 128 LYS HG3 H 1.38 . 2 645 128 LYS HD2 H 1.61 . 1 646 128 LYS HD3 H 1.61 . 1 647 128 LYS HE2 H 2.92 . 1 648 128 LYS HE3 H 2.92 . 1 649 129 GLU H H 8.36 . 1 650 129 GLU HA H 3.98 . 1 651 129 GLU HB2 H 2.02 . 1 652 129 GLU HB3 H 2.02 . 1 653 129 GLU HG2 H 2.24 . 2 654 129 GLU HG3 H 2.38 . 2 655 130 LEU H H 7.32 . 1 656 130 LEU HA H 4.20 . 1 657 130 LEU HG H 1.34 . 1 658 130 LEU HD1 H 0.67 . 2 659 130 LEU HD2 H 0.71 . 2 660 131 GLY H H 7.99 . 1 661 131 GLY HA2 H 3.47 . 2 662 131 GLY HA3 H 3.55 . 2 663 132 GLU H H 8.30 . 1 664 132 GLU HA H 3.70 . 1 665 132 GLU HB2 H 1.93 . 2 666 132 GLU HB3 H 2.07 . 2 667 132 GLU HG2 H 2.43 . 1 668 132 GLU HG3 H 2.43 . 1 669 133 ALA H H 7.83 . 1 670 133 ALA HA H 4.02 . 1 671 133 ALA HB H 1.45 . 1 672 134 ALA H H 8.26 . 1 673 134 ALA HA H 3.79 . 1 674 134 ALA HB H 1.35 . 1 675 135 ALA H H 7.80 . 1 676 135 ALA HA H 3.81 . 1 677 135 ALA HB H 1.49 . 1 678 136 LYS H H 7.14 . 1 679 136 LYS HA H 4.41 . 1 680 136 LYS HB2 H 1.66 . 2 681 136 LYS HB3 H 1.74 . 2 682 136 LYS HG2 H 1.50 . 1 683 136 LYS HG3 H 1.50 . 1 684 136 LYS HD2 H 1.97 . 1 685 136 LYS HD3 H 1.97 . 1 686 136 LYS HE2 H 2.97 . 1 687 136 LYS HE3 H 2.97 . 1 688 137 ALA H H 7.06 . 1 689 137 ALA HA H 3.99 . 1 690 137 ALA HB H 1.43 . 1 stop_ save_