data_6552 #Corrected using PDB structure: 1YZCA # #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 # 19 K HA 4.21 3.42 # 52 S HA 4.62 3.69 # 66 D HA 4.37 3.66 #104 K HA 4.20 3.44 # #After reference correction, the following residues still #have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 7 D CB 40.47 47.38 # 15 K CB 32.73 40.35 # 83 K CB 29.86 35.19 #100 A CB 19.33 26.17 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #0.06 2.14 2.35 N/A -1.53 0.10 # #bmr6552.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr6552.str file): #HA CA CB CO N HN #N/A +2.25 +2.25 N/A -1.53 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.03 +/-0.21 +/-0.21 N/A +/-0.41 +/-0.07 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.580 0.962 0.988 N/A 0.791 0.155 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.174 1.045 0.974 N/A 2.068 0.363 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; A Protein Folding Pathway with Multiple Folding Intermediates at Atomic Resolution ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Feng H. . . 2 Zhou Z. . . 3 Bai Y. . . stop_ _BMRB_accession_number 6552 _BMRB_flat_file_name bmr6552.str _Entry_type new _Submission_date 2005-03-18 _Accession_date 2005-03-31 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count '1H chemical shifts' 584 '13C chemical shifts' 311 '15N chemical shifts' 116 'coupling constants' 100 stop_ loop_ _Related_BMRB_accession_number _Relationship 6553 "hidden folding intermediate" stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; A protein folding pathway with multiple folding intermediates at atomic resolution ; _Citation_status published _Citation_type journal _MEDLINE_UI_code . _PubMed_ID 15793003 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Feng H. . . 2 Zhou Z. . . 3 Bai Y. . . stop_ _Journal_abbreviation "Proc. Natl. Acad. Sci. U. S. A." _Journal_volume 102 _Journal_issue ? _Page_first 5026 _Page_last 5031 _Year 2005 loop_ _Keyword "Folding intermediates" "native-state hydrogen exchange" "protein engineering" "protein structure" "NMR" "Structural Genomics" "PSI" "Protein Structure Initiative" "Berkeley Structural Genomics Center" "BSGC" stop_ save_ ################################## # Molecular system description # ################################## save_system_b562 _Saveframe_category molecular_system _Mol_system_name "redesigned apo-cytochrome b562" _Abbreviation_common "redesigned apo-cytochrome b562" _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label "redesigned apo-cytochrome b562" $b562 stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 1YZC ? . stop_ save_ ######################## # Monomeric polymers # ######################## save_b562 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "redesigned apo-cytochrome b562" _Name_variant . _Abbreviation_common "redesigned apo-cytochrome b562" _Mol_thiol_state 'not present' ############################## # Polymer residue sequence # ############################## _Residue_count 106 _Mol_residue_sequence ; ADLEDNDETGNDNGKGGEKA DNAAQVKDALTKMRAAALDA QKATPPKLEDKSPDSPEMKD FRHGFDILVGQIDDALKLAN EGKVKEAQAAAEQLKTTGRA GNQKGG ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 ASP 3 LEU 4 GLU 5 ASP 6 ASN 7 ASP 8 GLU 9 THR 10 GLY 11 ASN 12 ASP 13 ASN 14 GLY 15 LYS 16 GLY 17 GLY 18 GLU 19 LYS 20 ALA 21 ASP 22 ASN 23 ALA 24 ALA 25 GLN 26 VAL 27 LYS 28 ASP 29 ALA 30 LEU 31 THR 32 LYS 33 MET 34 ARG 35 ALA 36 ALA 37 ALA 38 LEU 39 ASP 40 ALA 41 GLN 42 LYS 43 ALA 44 THR 45 PRO 46 PRO 47 LYS 48 LEU 49 GLU 50 ASP 51 LYS 52 SER 53 PRO 54 ASP 55 SER 56 PRO 57 GLU 58 MET 59 LYS 60 ASP 61 PHE 62 ARG 63 HIS 64 GLY 65 PHE 66 ASP 67 ILE 68 LEU 69 VAL 70 GLY 71 GLN 72 ILE 73 ASP 74 ASP 75 ALA 76 LEU 77 LYS 78 LEU 79 ALA 80 ASN 81 GLU 82 GLY 83 LYS 84 VAL 85 LYS 86 GLU 87 ALA 88 GLN 89 ALA 90 ALA 91 ALA 92 GLU 93 GLN 94 LEU 95 LYS 96 THR 97 THR 98 GLY 99 ARG 100 ALA 101 GLY 102 ASN 103 GLN 104 LYS 105 GLY 106 GLY stop_ _Sequence_homology_query_date 2005-09-22 _Sequence_homology_query_revised_last_date 2005-09-08 save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $b562 Human 9606 Eukaryota Metazoa Homon sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $b562 "recombinant technology" . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $b562 ? mM ? "sodium acetate" 50 mM ? H2O 92.5 % ? D2O 7.5 % ? stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $b562 ? mM ? "sodium acetate" 50 mM ? D2O 99 % ? stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 5.0.4 loop_ _Task processing stop_ _Details "Delaglio, F." save_ save_X-PLOR _Saveframe_category software _Name X-PLOR _Version NIH-2.9 loop_ _Task "structure solution" "refinement" stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; 2D HSQC 3D 15N-separated NOESY 3D 13C-separated NOESY HNHA 3D HNCACB 3D CBCACONH 3D HAHBCONH 3D HNCO 2DNOESY 2D NOESY ; save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.84 . pH temperature 298 . K pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference 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 . H 1 . ppm . . . . . . . . N 15 . ppm . . . . . . . . C 13 . ppm . . . . . . . stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 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) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name "redesigned apo-cytochrome b562" 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 ALA HA H 3.90 . . 2 1 ALA HB H 1.33 . . 3 1 ALA CA C 51.41 . . 4 1 ALA CB C 19.22 . . 5 2 ASP H H 8.58 . . 6 2 ASP HA H 4.50 . . 7 2 ASP HB2 H 2.58 . . 8 2 ASP HB3 H 2.43 . . 9 2 ASP CA C 54.02 . . 10 2 ASP CB C 40.80 . . 11 2 ASP N N 119.10 . . 12 3 LEU H H 8.29 . . 13 3 LEU HA H 4.14 . . 14 3 LEU HB2 H 1.55 . . 15 3 LEU HB3 H 1.25 . . 16 3 LEU HG H 1.42 . . 17 3 LEU HD1 H 0.76 . . 18 3 LEU HD2 H 0.70 . . 19 3 LEU CA C 55.32 . . 20 3 LEU CB C 42.10 . . 21 3 LEU CG C 26.58 . . 22 3 LEU CD1 C 24.60 . . 23 3 LEU CD2 C 23.45 . . 24 3 LEU N N 121.09 . . 25 4 GLU H H 8.28 . . 26 4 GLU HA H 4.11 . . 27 4 GLU HB2 H 1.91 . . 28 4 GLU HB3 H 1.91 . . 29 4 GLU HG2 H 2.17 . . 30 4 GLU HG3 H 2.17 . . 31 4 GLU CA C 55.85 . . 32 4 GLU CB C 29.49 . . 33 4 GLU CG C 35.95 . . 34 4 GLU N N 119.26 . . 35 5 ASP H H 8.19 . . 36 5 ASP HA H 4.46 . . 37 5 ASP HB2 H 2.51 . . 38 5 ASP HB3 H 2.59 . . 39 5 ASP CA C 53.76 . . 40 5 ASP CB C 40.27 . . 41 5 ASP N N 119.32 . . 42 6 ASN H H 8.26 . . 43 6 ASN HA H 4.52 . . 44 6 ASN HB2 H 2.44 . . 45 6 ASN HB3 H 2.57 . . 46 6 ASN HD21 H 7.45 . . 47 6 ASN HD22 H 6.76 . . 48 6 ASN CA C 53.06 . . 49 6 ASN CB C 38.97 . . 50 6 ASN N N 117.81 . . 51 6 ASN ND2 N 112.60 . . 52 7 ASP H H 8.24 . . 53 7 ASP HA H 4.11 . . 54 7 ASP HB2 H 2.56 . . 55 7 ASP HB3 H 2.56 . . 56 7 ASP CA C 54.11 . . 57 7 ASP CB C 40.36 . . 58 7 ASP N N 118.80 . . 59 8 GLU H H 8.31 . . 60 8 GLU HA H 4.23 . . 61 8 GLU HB2 H 1.86 . . 62 8 GLU HB3 H 2.00 . . 63 8 GLU HG2 H 2.25 . . 64 8 GLU HG3 H 2.25 . . 65 8 GLU CA C 56.45 . . 66 8 GLU CB C 29.05 . . 67 8 GLU CG C 35.18 . . 68 8 GLU N N 119.68 . . 69 9 THR H H 8.10 . . 70 9 THR HA H 4.15 . . 71 9 THR HB H 4.16 . . 72 9 THR HG2 H 1.08 . . 73 9 THR CA C 62.28 . . 74 9 THR CB C 69.50 . . 75 9 THR CG2 C 22.47 . . 76 9 THR N N 112.30 . . 77 10 GLY H H 8.26 . . 78 10 GLY HA2 H 3.84 . . 79 10 GLY HA3 H 3.84 . . 80 10 GLY CA C 45.23 . . 81 10 GLY N N 109.33 . . 82 11 ASN H H 8.17 . . 83 11 ASN HA H 4.54 . . 84 11 ASN HB2 H 2.65 . . 85 11 ASN HB3 H 2.57 . . 86 11 ASN HD21 H 7.47 . . 87 11 ASN HD22 H 6.77 . . 88 11 ASN CA C 52.97 . . 89 11 ASN CB C 38.79 . . 90 11 ASN N N 116.80 . . 91 11 ASN ND2 N 113.08 . . 92 12 ASP H H 8.30 . . 93 12 ASP HA H 4.46 . . 94 12 ASP HB2 H 2.63 . . 95 12 ASP HB3 H 2.53 . . 96 12 ASP CA C 54.11 . . 97 12 ASP CB C 40.45 . . 98 12 ASP N N 119.04 . . 99 13 ASN H H 8.32 . . 100 13 ASN HA H 4.54 . . 101 13 ASN HB2 H 2.66 . . 102 13 ASN HB3 H 2.58 . . 103 13 ASN HD21 H 7.52 . . 104 13 ASN HD22 H 6.86 . . 105 13 ASN CA C 53.32 . . 106 13 ASN CB C 38.36 . . 107 13 ASN N N 117.61 . . 108 13 ASN ND2 N 112.33 . . 109 14 GLY H H 8.31 . . 110 14 GLY HA2 H 3.84 . . 111 14 GLY HA3 H 3.84 . . 112 14 GLY CA C 45.49 . . 113 14 GLY N N 107.11 . . 114 15 LYS H H 7.95 . . 115 15 LYS HA H 4.19 . . 116 15 LYS HB2 H 1.68 . . 117 15 LYS HB3 H 1.68 . . 118 15 LYS HG2 H 1.42 . . 119 15 LYS HG3 H 1.42 . . 120 15 LYS HD2 H 1.50 . . 121 15 LYS HD3 H 1.50 . . 122 15 LYS HE2 H 2.85 . . 123 15 LYS CA C 56.19 . . 124 15 LYS CB C 32.63 . . 125 15 LYS CG C 25.41 . . 126 15 LYS CD C 28.61 . . 127 15 LYS CE C 42.59 . . 128 15 LYS N N 118.87 . . 129 16 GLY H H 8.42 . . 130 16 GLY HA2 H 3.84 . . 131 16 GLY HA3 H 3.84 . . 132 16 GLY CA C 45.32 . . 133 16 GLY N N 108.27 . . 134 17 GLY H H 8.15 . . 135 17 GLY HA2 H 3.84 . . 136 17 GLY HA3 H 3.84 . . 137 17 GLY CA C 44.97 . . 138 17 GLY N N 107.30 . . 139 18 GLU H H 8.25 . . 140 18 GLU HA H 4.46 . . 141 18 GLU HB2 H 1.72 . . 142 18 GLU HB3 H 1.72 . . 143 18 GLU HG2 H 2.18 . . 144 18 GLU HG3 H 2.18 . . 145 18 GLU CA C 56.54 . . 146 18 GLU CB C 29.31 . . 147 18 GLU CG C 35.14 . . 148 18 GLU N N 119.09 . . 149 19 LYS H H 8.29 . . 150 19 LYS HA H 4.15 . . 151 19 LYS HB2 H 1.65 . . 152 19 LYS HB3 H 1.65 . . 153 19 LYS HG2 H 1.25 . . 154 19 LYS HD2 H 1.49 . . 155 19 LYS HD3 H 1.49 . . 156 19 LYS HE2 H 2.93 . . 157 19 LYS CA C 56.19 . . 158 19 LYS CB C 32.79 . . 159 19 LYS CG C 25.02 . . 160 19 LYS CD C 28.61 . . 161 19 LYS CE C 42.59 . . 162 19 LYS N N 120.81 . . 163 20 ALA H H 8.17 . . 164 20 ALA HA H 4.15 . . 165 20 ALA HB H 1.18 . . 166 20 ALA CA C 52.62 . . 167 20 ALA CB C 19.13 . . 168 20 ALA N N 123.41 . . 169 21 ASP H H 8.20 . . 170 21 ASP HA H 4.47 . . 171 21 ASP HB2 H 2.65 . . 172 21 ASP HB3 H 2.58 . . 173 21 ASP CA C 53.76 . . 174 21 ASP CB C 40.62 . . 175 21 ASP N N 118.54 . . 176 22 ASN H H 8.36 . . 177 22 ASN HA H 4.46 . . 178 22 ASN HB2 H 2.75 . . 179 22 ASN HB3 H 2.69 . . 180 22 ASN HD21 H 7.45 . . 181 22 ASN HD22 H 6.80 . . 182 22 ASN CA C 54.28 . . 183 22 ASN CB C 38.36 . . 184 22 ASN N N 118.51 . . 185 22 ASN ND2 N 111.74 . . 186 23 ALA H H 8.34 . . 187 23 ALA HA H 3.92 . . 188 23 ALA HB H 1.27 . . 189 23 ALA CA C 54.45 . . 190 23 ALA CB C 18.52 . . 191 23 ALA N N 121.07 . . 192 24 ALA H H 7.88 . . 193 24 ALA HA H 3.88 . . 194 24 ALA HB H 1.12 . . 195 24 ALA CA C 55.32 . . 196 24 ALA CB C 18.18 . . 197 24 ALA N N 118.79 . . 198 25 GLN H H 8.01 . . 199 25 GLN HA H 4.00 . . 200 25 GLN HB2 H 1.99 . . 201 25 GLN HB3 H 1.99 . . 202 25 GLN HG2 H 2.38 . . 203 25 GLN HG3 H 2.25 . . 204 25 GLN HE21 H 7.35 . . 205 25 GLN HE22 H 6.69 . . 206 25 GLN CA C 58.98 . . 207 25 GLN CB C 28.36 . . 208 25 GLN CG C 34.50 . . 209 25 GLN N N 116.16 . . 210 25 GLN NE2 N 111.90 . . 211 26 VAL H H 8.00 . . 212 26 VAL HA H 3.84 . . 213 26 VAL HB H 1.95 . . 214 26 VAL HG1 H 0.80 . . 215 26 VAL HG2 H 0.76 . . 216 26 VAL CA C 64.89 . . 217 26 VAL CB C 31.23 . . 218 26 VAL CG1 C 23.50 . . 219 26 VAL CG2 C 22.50 . . 220 26 VAL N N 120.11 . . 221 27 LYS H H 8.00 . . 222 27 LYS HA H 3.68 . . 223 27 LYS HB2 H 1.69 . . 224 27 LYS HB3 H 1.69 . . 225 27 LYS HG2 H 1.06 . . 226 27 LYS HG3 H 1.06 . . 227 27 LYS HD2 H 1.46 . . 228 27 LYS HD3 H 1.46 . . 229 27 LYS HE2 H 2.66 . . 230 27 LYS CA C 59.94 . . 231 27 LYS CB C 32.79 . . 232 27 LYS CG C 25.41 . . 233 27 LYS CD C 28.57 . . 234 27 LYS CE C 41.81 . . 235 27 LYS N N 119.17 . . 236 28 ASP H H 8.10 . . 237 28 ASP HA H 4.62 . . 238 28 ASP HB2 H 2.59 . . 239 28 ASP HB3 H 2.59 . . 240 28 ASP CA C 57.50 . . 241 28 ASP CB C 41.23 . . 242 28 ASP N N 119.57 . . 243 29 ALA H H 7.85 . . 244 29 ALA HA H 3.92 . . 245 29 ALA HB H 1.36 . . 246 29 ALA CA C 55.32 . . 247 29 ALA CB C 17.48 . . 248 29 ALA N N 119.81 . . 249 30 LEU H H 8.24 . . 250 30 LEU HA H 3.99 . . 251 30 LEU HB2 H 1.92 . . 252 30 LEU HB3 H 1.92 . . 253 30 LEU HG H 1.69 . . 254 30 LEU HD1 H 0.79 . . 255 30 LEU HD2 H 0.61 . . 256 30 LEU CA C 57.68 . . 257 30 LEU CB C 42.27 . . 258 30 LEU CG C 26.97 . . 259 30 LEU CD1 C 23.51 . . 260 30 LEU CD2 C 24.97 . . 261 30 LEU N N 117.30 . . 262 31 THR H H 8.46 . . 263 31 THR HA H 4.27 . . 264 31 THR HB H 3.68 . . 265 31 THR HG2 H 1.12 . . 266 31 THR CA C 67.07 . . 267 31 THR CB C 68.37 . . 268 31 THR CG2 C 22.28 . . 269 31 THR N N 115.80 . . 270 32 LYS H H 7.97 . . 271 32 LYS HA H 3.98 . . 272 32 LYS HB2 H 1.73 . . 273 32 LYS HB3 H 1.73 . . 274 32 LYS HG2 H 1.26 . . 275 32 LYS HD2 H 1.46 . . 276 32 LYS HE2 H 2.81 . . 277 32 LYS HZ H 6.95 . . 278 32 LYS CA C 60.28 . . 279 32 LYS CB C 31.83 . . 280 32 LYS CG C 25.02 . . 281 32 LYS CD C 28.58 . . 282 32 LYS CE C 41.81 . . 283 32 LYS N N 121.71 . . 284 33 MET H H 8.10 . . 285 33 MET HA H 4.23 . . 286 33 MET HB2 H 1.96 . . 287 33 MET HB3 H 1.96 . . 288 33 MET HG2 H 2.63 . . 289 33 MET HG3 H 2.58 . . 290 33 MET HE H 2.22 . . 291 33 MET CA C 59.41 . . 292 33 MET CB C 32.71 . . 293 33 MET CG C 32.50 . . 294 33 MET N N 119.57 . . 295 34 ARG H H 8.42 . . 296 34 ARG HA H 3.84 . . 297 34 ARG HB2 H 1.89 . . 298 34 ARG HB3 H 1.89 . . 299 34 ARG HG2 H 1.76 . . 300 34 ARG HG3 H 1.76 . . 301 34 ARG HD2 H 3.06 . . 302 34 ARG HD3 H 2.63 . . 303 34 ARG HE H 9.44 . . 304 34 ARG HH11 H 6.73 . . 305 34 ARG HH12 H 6.73 . . 306 34 ARG CA C 59.85 . . 307 34 ARG CB C 30.62 . . 308 34 ARG CG C 28.92 . . 309 34 ARG CD C 43.03 . . 310 34 ARG N N 121.16 . . 311 34 ARG NE N 108.77 . . 312 35 ALA H H 7.53 . . 313 35 ALA HA H 3.95 . . 314 35 ALA HB H 1.29 . . 315 35 ALA CA C 54.89 . . 316 35 ALA CB C 17.66 . . 317 35 ALA N N 117.91 . . 318 36 ALA H H 7.77 . . 319 36 ALA HA H 4.07 . . 320 36 ALA HB H 1.30 . . 321 36 ALA CA C 54.71 . . 322 36 ALA CB C 17.74 . . 323 36 ALA N N 117.98 . . 324 37 ALA H H 7.89 . . 325 37 ALA HA H 4.15 . . 326 37 ALA HB H 1.26 . . 327 37 ALA CA C 54.80 . . 328 37 ALA CB C 18.19 . . 329 37 ALA N N 121.62 . . 330 38 LEU H H 7.69 . . 331 38 LEU HA H 3.79 . . 332 38 LEU HB2 H 1.68 . . 333 38 LEU HB3 H 1.25 . . 334 38 LEU HG H 1.59 . . 335 38 LEU HD1 H 0.72 . . 336 38 LEU HD2 H 0.69 . . 337 38 LEU CA C 57.50 . . 338 38 LEU CB C 41.23 . . 339 38 LEU CG C 26.97 . . 340 38 LEU CD1 C 24.62 . . 341 38 LEU CD2 C 23.06 . . 342 38 LEU N N 115.69 . . 343 39 ASP H H 7.75 . . 344 39 ASP HA H 4.23 . . 345 39 ASP HB2 H 2.53 . . 346 39 ASP HB3 H 2.43 . . 347 39 ASP CA C 57.06 . . 348 39 ASP CB C 40.10 . . 349 39 ASP N N 117.88 . . 350 40 ALA H H 7.82 . . 351 40 ALA HA H 3.84 . . 352 40 ALA HB H 1.12 . . 353 40 ALA CA C 54.54 . . 354 40 ALA CB C 18.18 . . 355 40 ALA N N 122.54 . . 356 41 GLN H H 7.20 . . 357 41 GLN HA H 3.80 . . 358 41 GLN HB2 H 1.92 . . 359 41 GLN HB3 H 1.92 . . 360 41 GLN HG2 H 2.14 . . 361 41 GLN HG3 H 2.14 . . 362 41 GLN HE21 H 7.46 . . 363 41 GLN HE22 H 6.77 . . 364 41 GLN CA C 57.41 . . 365 41 GLN CB C 28.96 . . 366 41 GLN CG C 34.69 . . 367 41 GLN N N 115.09 . . 368 41 GLN NE2 N 112.90 . . 369 42 LYS H H 6.85 . . 370 42 LYS HA H 4.07 . . 371 42 LYS HB2 H 1.76 . . 372 42 LYS HB3 H 1.72 . . 373 42 LYS HG2 H 1.21 . . 374 42 LYS HD2 H 1.50 . . 375 42 LYS HE2 H 2.80 . . 376 42 LYS CA C 56.45 . . 377 42 LYS CB C 33.05 . . 378 42 LYS CG C 25.00 . . 379 42 LYS CD C 28.66 . . 380 42 LYS CE C 42.60 . . 381 42 LYS N N 112.49 . . 382 43 ALA H H 7.15 . . 383 43 ALA HA H 4.31 . . 384 43 ALA HB H 1.24 . . 385 43 ALA CA C 50.97 . . 386 43 ALA CB C 18.52 . . 387 43 ALA N N 122.52 . . 388 44 THR H H 8.00 . . 389 44 THR HA H 3.98 . . 390 44 THR HB H 3.75 . . 391 44 THR HG2 H 0.80 . . 392 44 THR CA C 59.79 . . 393 44 THR CB C 69.16 . . 394 44 THR CG2 C 22.67 . . 395 44 THR N N 116.05 . . 396 45 PRO HA H 4.19 . . 397 45 PRO HB2 H 2.22 . . 398 45 PRO HB3 H 1.80 . . 399 45 PRO HG2 H 1.91 . . 400 45 PRO HG3 H 1.91 . . 401 45 PRO HD2 H 3.77 . . 402 45 PRO HD3 H 3.77 . . 403 45 PRO CA C 65.01 . . 404 45 PRO CB C 31.82 . . 405 45 PRO CG C 27.40 . . 406 45 PRO CD C 50.41 . . 407 46 PRO HA H 4.11 . . 408 46 PRO HB2 H 2.17 . . 409 46 PRO HB3 H 1.73 . . 410 46 PRO HG2 H 2.23 . . 411 46 PRO HG3 H 1.80 . . 412 46 PRO HD2 H 3.58 . . 413 46 PRO HD3 H 3.58 . . 414 46 PRO CA C 64.81 . . 415 46 PRO CB C 31.92 . . 416 46 PRO CG C 29.40 . . 417 46 PRO CD C 49.93 . . 418 47 LYS H H 8.27 . . 419 47 LYS HA H 4.05 . . 420 47 LYS HB2 H 1.64 . . 421 47 LYS HG2 H 1.20 . . 422 47 LYS HD2 H 1.48 . . 423 47 LYS HE2 H 2.82 . . 424 47 LYS CA C 57.57 . . 425 47 LYS CB C 31.66 . . 426 47 LYS CG C 25.02 . . 427 47 LYS CD C 28.40 . . 428 47 LYS CE C 42.59 . . 429 47 LYS N N 113.53 . . 430 48 LEU H H 7.71 . . 431 48 LEU HA H 4.25 . . 432 48 LEU HB2 H 1.43 . . 433 48 LEU HB3 H 1.24 . . 434 48 LEU HG H 1.38 . . 435 48 LEU HD1 H 0.79 . . 436 48 LEU HD2 H 0.79 . . 437 48 LEU CA C 56.89 . . 438 48 LEU CB C 42.01 . . 439 48 LEU CG C 26.58 . . 440 48 LEU CD1 C 24.62 . . 441 48 LEU CD2 C 24.55 . . 442 48 LEU N N 117.19 . . 443 49 GLU H H 7.50 . . 444 49 GLU HA H 4.31 . . 445 49 GLU HB2 H 1.85 . . 446 49 GLU HB3 H 1.85 . . 447 49 GLU HG2 H 2.16 . . 448 49 GLU HG3 H 2.16 . . 449 49 GLU CA C 58.37 . . 450 49 GLU CB C 28.88 . . 451 49 GLU CG C 35.22 . . 452 49 GLU N N 118.51 . . 453 50 ASP H H 8.22 . . 454 50 ASP HA H 4.46 . . 455 50 ASP HB2 H 2.67 . . 456 50 ASP HB3 H 2.54 . . 457 50 ASP CA C 53.15 . . 458 50 ASP CB C 39.84 . . 459 50 ASP N N 114.83 . . 460 51 LYS H H 7.50 . . 461 51 LYS HA H 4.35 . . 462 51 LYS HB2 H 1.76 . . 463 51 LYS HB3 H 1.76 . . 464 51 LYS HG2 H 1.22 . . 465 51 LYS HG3 H 1.22 . . 466 51 LYS HD2 H 1.46 . . 467 51 LYS HD3 H 1.46 . . 468 51 LYS HE2 H 2.79 . . 469 51 LYS CA C 53.94 . . 470 51 LYS CB C 32.53 . . 471 51 LYS CG C 25.02 . . 472 51 LYS CD C 28.90 . . 473 51 LYS CE C 42.57 . . 474 51 LYS N N 118.15 . . 475 52 SER H H 8.62 . . 476 52 SER HA H 4.56 . . 477 52 SER HB2 H 3.98 . . 478 52 SER HB3 H 3.78 . . 479 52 SER CA C 55.93 . . 480 52 SER CB C 62.72 . . 481 52 SER N N 116.04 . . 482 53 PRO HA H 4.11 . . 483 53 PRO HB2 H 2.16 . . 484 53 PRO HB3 H 1.75 . . 485 53 PRO HG2 H 1.90 . . 486 53 PRO HG3 H 1.90 . . 487 53 PRO HD2 H 3.69 . . 488 53 PRO CA C 64.89 . . 489 53 PRO CB C 31.75 . . 490 53 PRO CG C 24.50 . . 491 53 PRO CD C 50.02 . . 492 54 ASP H H 7.82 . . 493 54 ASP HA H 4.64 . . 494 54 ASP HB2 H 2.57 . . 495 54 ASP HB3 H 2.40 . . 496 54 ASP CA C 52.97 . . 497 54 ASP CB C 40.53 . . 498 54 ASP N N 112.33 . . 499 55 SER H H 7.68 . . 500 55 SER HA H 4.46 . . 501 55 SER HB2 H 4.14 . . 502 55 SER HB3 H 4.14 . . 503 55 SER CA C 56.37 . . 504 55 SER CB C 62.63 . . 505 55 SER N N 115.32 . . 506 56 PRO HA H 4.07 . . 507 56 PRO HB2 H 2.26 . . 508 56 PRO HB3 H 1.79 . . 509 56 PRO HG2 H 2.20 . . 510 56 PRO HG3 H 1.93 . . 511 56 PRO HD2 H 3.76 . . 512 56 PRO CA C 65.15 . . 513 56 PRO CB C 31.49 . . 514 56 PRO CG C 28.40 . . 515 56 PRO CD C 50.12 . . 516 57 GLU H H 9.31 . . 517 57 GLU HA H 3.99 . . 518 57 GLU HB2 H 1.81 . . 519 57 GLU HB3 H 1.81 . . 520 57 GLU HG2 H 2.33 . . 521 57 GLU HG3 H 2.33 . . 522 57 GLU CA C 60.11 . . 523 57 GLU CB C 28.87 . . 524 57 GLU CG C 36.34 . . 525 57 GLU N N 114.77 . . 526 58 MET H H 7.64 . . 527 58 MET HA H 4.62 . . 528 58 MET HB2 H 2.20 . . 529 58 MET HB3 H 1.81 . . 530 58 MET HG2 H 2.54 . . 531 58 MET HG3 H 2.54 . . 532 58 MET HE H 2.17 . . 533 58 MET CA C 56.19 . . 534 58 MET CB C 30.70 . . 535 58 MET CG C 32.10 . . 536 58 MET N N 118.82 . . 537 59 LYS H H 8.38 . . 538 59 LYS HA H 3.92 . . 539 59 LYS HB2 H 1.75 . . 540 59 LYS HB3 H 1.75 . . 541 59 LYS HG2 H 1.18 . . 542 59 LYS HD2 H 1.46 . . 543 59 LYS HD3 H 1.46 . . 544 59 LYS HE2 H 2.80 . . 545 59 LYS CA C 60.02 . . 546 59 LYS CB C 32.01 . . 547 59 LYS CG C 25.02 . . 548 59 LYS CD C 28.68 . . 549 59 LYS CE C 41.81 . . 550 59 LYS N N 119.61 . . 551 60 ASP H H 8.36 . . 552 60 ASP HA H 4.45 . . 553 60 ASP HB2 H 2.67 . . 554 60 ASP HB3 H 2.59 . . 555 60 ASP CA C 57.12 . . 556 60 ASP CB C 40.53 . . 557 60 ASP N N 118.50 . . 558 61 PHE H H 7.83 . . 559 61 PHE HA H 4.19 . . 560 61 PHE HB2 H 3.23 . . 561 61 PHE HB3 H 3.23 . . 562 61 PHE HD1 H 7.19 . . 563 61 PHE HD2 H 7.19 . . 564 61 PHE HE1 H 7.40 . . 565 61 PHE HE2 H 7.40 . . 566 61 PHE HZ H 7.29 . . 567 61 PHE CA C 60.80 . . 568 61 PHE CB C 39.32 . . 569 61 PHE N N 120.15 . . 570 62 ARG H H 8.50 . . 571 62 ARG HA H 3.88 . . 572 62 ARG HB2 H 1.86 . . 573 62 ARG HB3 H 1.86 . . 574 62 ARG HG2 H 2.07 . . 575 62 ARG HG3 H 1.67 . . 576 62 ARG HD2 H 3.23 . . 577 62 ARG HD3 H 3.21 . . 578 62 ARG HE H 7.41 . . 579 62 ARG HH11 H 7.00 . . 580 62 ARG HH12 H 7.00 . . 581 62 ARG HH21 H 6.42 . . 582 62 ARG HH22 H 6.42 . . 583 62 ARG CA C 60.28 . . 584 62 ARG CB C 30.27 . . 585 62 ARG CG C 28.92 . . 586 62 ARG CD C 42.98 . . 587 62 ARG N N 115.92 . . 588 62 ARG NE N 117.45 . . 589 63 HIS H H 8.51 . . 590 63 HIS HA H 4.48 . . 591 63 HIS HB2 H 3.31 . . 592 63 HIS HB3 H 3.31 . . 593 63 HIS HD2 H 7.24 . . 594 63 HIS CA C 57.93 . . 595 63 HIS CB C 28.18 . . 596 63 HIS N N 116.91 . . 597 64 GLY H H 7.73 . . 598 64 GLY HA2 H 3.72 . . 599 64 GLY HA3 H 3.72 . . 600 64 GLY CA C 46.99 . . 601 64 GLY N N 103.76 . . 602 65 PHE H H 6.88 . . 603 65 PHE HA H 4.11 . . 604 65 PHE HB2 H 2.78 . . 605 65 PHE HB3 H 2.68 . . 606 65 PHE HD1 H 6.84 . . 607 65 PHE HD2 H 6.84 . . 608 65 PHE HE1 H 6.67 . . 609 65 PHE HE2 H 6.66 . . 610 65 PHE HZ H 6.95 . . 611 65 PHE CA C 61.46 . . 612 65 PHE CB C 39.20 . . 613 65 PHE N N 116.46 . . 614 66 ASP H H 7.44 . . 615 66 ASP HA H 4.31 . . 616 66 ASP HB2 H 2.65 . . 617 66 ASP HB3 H 2.58 . . 618 66 ASP CA C 57.67 . . 619 66 ASP CB C 42.10 . . 620 66 ASP N N 119.14 . . 621 67 ILE H H 7.50 . . 622 67 ILE HA H 3.52 . . 623 67 ILE HB H 1.65 . . 624 67 ILE HG12 H 1.01 . . 625 67 ILE HG13 H 0.77 . . 626 67 ILE HG2 H 0.61 . . 627 67 ILE HD1 H 0.51 . . 628 67 ILE CA C 63.15 . . 629 67 ILE CB C 36.97 . . 630 67 ILE CG1 C 26.97 . . 631 67 ILE CG2 C 15.65 . . 632 67 ILE CD1 C 11.12 . . 633 67 ILE N N 118.91 . . 634 68 LEU H H 7.08 . . 635 68 LEU HA H 4.09 . . 636 68 LEU HB2 H 1.72 . . 637 68 LEU HB3 H 1.37 . . 638 68 LEU HG H 1.04 . . 639 68 LEU HD1 H 0.78 . . 640 68 LEU HD2 H 0.62 . . 641 68 LEU CA C 57.59 . . 642 68 LEU CB C 41.58 . . 643 68 LEU CG C 26.58 . . 644 68 LEU CD1 C 24.62 . . 645 68 LEU CD2 C 23.45 . . 646 68 LEU N N 121.13 . . 647 69 VAL H H 8.59 . . 648 69 VAL HA H 3.31 . . 649 69 VAL HB H 1.97 . . 650 69 VAL HG1 H 0.86 . . 651 69 VAL HG2 H 0.62 . . 652 69 VAL CA C 67.42 . . 653 69 VAL CB C 31.23 . . 654 69 VAL CG1 C 24.57 . . 655 69 VAL CG2 C 20.96 . . 656 69 VAL N N 117.39 . . 657 70 GLY H H 7.75 . . 658 70 GLY HA2 H 3.76 . . 659 70 GLY HA3 H 3.76 . . 660 70 GLY CA C 47.32 . . 661 70 GLY N N 104.30 . . 662 71 GLN H H 7.74 . . 663 71 GLN HA H 4.03 . . 664 71 GLN HB2 H 1.98 . . 665 71 GLN HB3 H 1.98 . . 666 71 GLN HG2 H 2.39 . . 667 71 GLN HG3 H 2.24 . . 668 71 GLN HE21 H 7.08 . . 669 71 GLN HE22 H 6.38 . . 670 71 GLN CA C 58.98 . . 671 71 GLN CB C 28.62 . . 672 71 GLN CG C 34.45 . . 673 71 GLN N N 119.76 . . 674 71 GLN NE2 N 109.43 . . 675 72 ILE H H 8.54 . . 676 72 ILE HA H 3.36 . . 677 72 ILE HB H 1.81 . . 678 72 ILE HG12 H 1.37 . . 679 72 ILE HG2 H 0.81 . . 680 72 ILE HD1 H 0.55 . . 681 72 ILE CA C 66.01 . . 682 72 ILE CB C 37.85 . . 683 72 ILE CG1 C 27.57 . . 684 72 ILE CG2 C 17.37 . . 685 72 ILE CD1 C 13.79 . . 686 72 ILE N N 122.81 . . 687 73 ASP H H 8.91 . . 688 73 ASP HA H 4.39 . . 689 73 ASP HB2 H 2.75 . . 690 73 ASP HB3 H 2.44 . . 691 73 ASP CA C 57.15 . . 692 73 ASP CB C 38.62 . . 693 73 ASP N N 120.28 . . 694 74 ASP H H 8.14 . . 695 74 ASP HA H 4.31 . . 696 74 ASP HB2 H 2.72 . . 697 74 ASP HB3 H 2.44 . . 698 74 ASP CA C 57.41 . . 699 74 ASP CB C 39.84 . . 700 74 ASP N N 121.08 . . 701 75 ALA H H 7.57 . . 702 75 ALA HA H 4.00 . . 703 75 ALA HB H 1.35 . . 704 75 ALA CA C 55.06 . . 705 75 ALA CB C 18.35 . . 706 75 ALA N N 122.98 . . 707 76 LEU H H 8.73 . . 708 76 LEU HA H 3.72 . . 709 76 LEU HB2 H 1.85 . . 710 76 LEU HB3 H 1.32 . . 711 76 LEU HG H 1.48 . . 712 76 LEU HD1 H 0.76 . . 713 76 LEU HD2 H 0.70 . . 714 76 LEU CA C 57.67 . . 715 76 LEU CB C 41.84 . . 716 76 LEU CG C 31.84 . . 717 76 LEU CD1 C 25.02 . . 718 76 LEU CD2 C 23.45 . . 719 76 LEU N N 119.19 . . 720 77 LYS H H 7.83 . . 721 77 LYS HA H 3.92 . . 722 77 LYS HB2 H 1.75 . . 723 77 LYS HG2 H 1.14 . . 724 77 LYS HD2 H 1.53 . . 725 77 LYS HD3 H 1.47 . . 726 77 LYS HE2 H 2.80 . . 727 77 LYS CA C 59.94 . . 728 77 LYS CB C 31.66 . . 729 77 LYS CG C 25.02 . . 730 77 LYS CD C 28.54 . . 731 77 LYS CE C 42.19 . . 732 77 LYS N N 119.27 . . 733 78 LEU H H 7.18 . . 734 78 LEU HA H 3.92 . . 735 78 LEU HB2 H 1.69 . . 736 78 LEU HB3 H 1.17 . . 737 78 LEU HG H 1.59 . . 738 78 LEU HD1 H 0.64 . . 739 78 LEU HD2 H 0.60 . . 740 78 LEU CA C 57.59 . . 741 78 LEU CB C 41.32 . . 742 78 LEU CG C 26.58 . . 743 78 LEU CD1 C 25.02 . . 744 78 LEU CD2 C 23.45 . . 745 78 LEU N N 116.10 . . 746 79 ALA H H 7.87 . . 747 79 ALA HA H 3.45 . . 748 79 ALA HB H 1.18 . . 749 79 ALA CA C 55.32 . . 750 79 ALA CB C 17.18 . . 751 79 ALA N N 119.23 . . 752 80 ASN H H 8.52 . . 753 80 ASN HA H 4.35 . . 754 80 ASN HB2 H 2.72 . . 755 80 ASN HB3 H 2.66 . . 756 80 ASN HD21 H 7.34 . . 757 80 ASN HD22 H 6.75 . . 758 80 ASN CA C 55.32 . . 759 80 ASN CB C 38.27 . . 760 80 ASN N N 116.44 . . 761 80 ASN ND2 N 112.00 . . 762 81 GLU H H 7.64 . . 763 81 GLU HA H 4.31 . . 764 81 GLU HB2 H 2.04 . . 765 81 GLU HB3 H 2.04 . . 766 81 GLU HG2 H 2.36 . . 767 81 GLU HG3 H 2.35 . . 768 81 GLU CA C 55.50 . . 769 81 GLU CB C 29.05 . . 770 81 GLU CG C 35.22 . . 771 81 GLU N N 116.45 . . 772 82 GLY H H 7.64 . . 773 82 GLY HA2 H 4.27 . . 774 82 GLY HA3 H 3.53 . . 775 82 GLY CA C 45.32 . . 776 82 GLY N N 105.34 . . 777 83 LYS H H 8.03 . . 778 83 LYS HA H 4.50 . . 779 83 LYS HB2 H 1.57 . . 780 83 LYS HB3 H 1.57 . . 781 83 LYS HG2 H 1.14 . . 782 83 LYS HG3 H 1.14 . . 783 83 LYS HD2 H 1.47 . . 784 83 LYS HE2 H 2.78 . . 785 83 LYS CA C 54.54 . . 786 83 LYS CB C 29.75 . . 787 83 LYS CG C 25.02 . . 788 83 LYS CD C 28.90 . . 789 83 LYS CE C 42.59 . . 790 83 LYS N N 124.34 . . 791 84 VAL H H 7.31 . . 792 84 VAL HA H 3.15 . . 793 84 VAL HB H 1.91 . . 794 84 VAL HG1 H 0.83 . . 795 84 VAL HG2 H 0.73 . . 796 84 VAL CA C 67.07 . . 797 84 VAL CB C 31.66 . . 798 84 VAL CG1 C 23.54 . . 799 84 VAL CG2 C 20.72 . . 800 84 VAL N N 119.03 . . 801 85 LYS H H 8.54 . . 802 85 LYS HA H 3.98 . . 803 85 LYS HB2 H 1.89 . . 804 85 LYS HB3 H 1.89 . . 805 85 LYS HG2 H 1.26 . . 806 85 LYS HG3 H 1.26 . . 807 85 LYS HD2 H 1.60 . . 808 85 LYS HD3 H 1.60 . . 809 85 LYS HE2 H 2.82 . . 810 85 LYS CA C 59.67 . . 811 85 LYS CB C 31.40 . . 812 85 LYS CG C 25.02 . . 813 85 LYS CD C 28.47 . . 814 85 LYS CE C 41.81 . . 815 85 LYS N N 119.71 . . 816 86 GLU H H 9.18 . . 817 86 GLU HA H 3.88 . . 818 86 GLU HB2 H 1.95 . . 819 86 GLU HB3 H 1.82 . . 820 86 GLU HG2 H 2.37 . . 821 86 GLU HG3 H 2.14 . . 822 86 GLU CA C 60.02 . . 823 86 GLU CB C 28.44 . . 824 86 GLU CG C 37.12 . . 825 86 GLU N N 120.07 . . 826 87 ALA H H 8.36 . . 827 87 ALA HA H 3.92 . . 828 87 ALA HB H 1.30 . . 829 87 ALA CA C 55.24 . . 830 87 ALA CB C 18.79 . . 831 87 ALA N N 122.90 . . 832 88 GLN H H 8.69 . . 833 88 GLN HA H 3.79 . . 834 88 GLN HB2 H 1.93 . . 835 88 GLN HB3 H 1.93 . . 836 88 GLN HG2 H 2.28 . . 837 88 GLN HG3 H 2.16 . . 838 88 GLN HE21 H 7.35 . . 839 88 GLN HE22 H 6.59 . . 840 88 GLN CA C 58.97 . . 841 88 GLN CB C 28.18 . . 842 88 GLN CG C 34.10 . . 843 88 GLN N N 116.55 . . 844 88 GLN NE2 N 111.31 . . 845 89 ALA H H 7.82 . . 846 89 ALA HA H 4.03 . . 847 89 ALA HB H 1.34 . . 848 89 ALA CA C 54.89 . . 849 89 ALA CB C 17.48 . . 850 89 ALA N N 120.64 . . 851 90 ALA H H 7.74 . . 852 90 ALA HA H 4.00 . . 853 90 ALA HB H 1.33 . . 854 90 ALA CA C 54.28 . . 855 90 ALA CB C 17.31 . . 856 90 ALA N N 119.91 . . 857 91 ALA H H 8.49 . . 858 91 ALA HA H 3.70 . . 859 91 ALA HB H 1.28 . . 860 91 ALA CA C 55.24 . . 861 91 ALA CB C 17.48 . . 862 91 ALA N N 119.24 . . 863 92 GLU H H 7.92 . . 864 92 GLU HA H 3.88 . . 865 92 GLU HB2 H 1.92 . . 866 92 GLU HB3 H 1.92 . . 867 92 GLU HG2 H 2.36 . . 868 92 GLU HG3 H 2.17 . . 869 92 GLU CA C 58.54 . . 870 92 GLU CB C 28.79 . . 871 92 GLU CG C 36.34 . . 872 92 GLU N N 115.21 . . 873 93 GLN H H 7.55 . . 874 93 GLN HA H 3.99 . . 875 93 GLN HB2 H 1.99 . . 876 93 GLN HB3 H 1.99 . . 877 93 GLN HG2 H 2.24 . . 878 93 GLN HG3 H 2.24 . . 879 93 GLN HE21 H 7.32 . . 880 93 GLN HE22 H 6.67 . . 881 93 GLN CA C 57.76 . . 882 93 GLN CB C 28.01 . . 883 93 GLN CG C 34.20 . . 884 93 GLN N N 117.30 . . 885 93 GLN NE2 N 112.12 . . 886 94 LEU H H 7.86 . . 887 94 LEU HA H 4.14 . . 888 94 LEU HB2 H 1.69 . . 889 94 LEU HB3 H 1.23 . . 890 94 LEU HG H 1.48 . . 891 94 LEU HD1 H 0.79 . . 892 94 LEU HD2 H 0.79 . . 893 94 LEU CA C 56.92 . . 894 94 LEU CB C 42.01 . . 895 94 LEU CG C 26.97 . . 896 94 LEU CD1 C 25.02 . . 897 94 LEU CD2 C 24.37 . . 898 94 LEU N N 118.39 . . 899 95 LYS H H 7.60 . . 900 95 LYS HA H 4.03 . . 901 95 LYS HB2 H 1.74 . . 902 95 LYS HB3 H 1.74 . . 903 95 LYS HG2 H 1.23 . . 904 95 LYS HG3 H 1.23 . . 905 95 LYS HD2 H 1.34 . . 906 95 LYS HE2 H 2.80 . . 907 95 LYS CA C 57.93 . . 908 95 LYS CB C 32.79 . . 909 95 LYS CG C 25.41 . . 910 95 LYS CD C 28.60 . . 911 95 LYS CE C 42.59 . . 912 95 LYS N N 117.56 . . 913 96 THR H H 7.74 . . 914 96 THR HA H 4.14 . . 915 96 THR HB H 4.16 . . 916 96 THR HG2 H 1.08 . . 917 96 THR CA C 62.59 . . 918 96 THR CB C 69.24 . . 919 96 THR CG2 C 22.67 . . 920 96 THR N N 110.58 . . 921 97 THR H H 7.91 . . 922 97 THR HA H 4.19 . . 923 97 THR HB H 4.19 . . 924 97 THR HG2 H 1.06 . . 925 97 THR CA C 62.54 . . 926 97 THR CB C 69.59 . . 927 97 THR CG2 C 22.67 . . 928 97 THR N N 113.49 . . 929 98 GLY H H 8.13 . . 930 98 GLY HA2 H 3.84 . . 931 98 GLY HA3 H 3.84 . . 932 98 GLY CA C 45.60 . . 933 98 GLY N N 109.20 . . 934 99 ARG H H 7.86 . . 935 99 ARG HA H 4.15 . . 936 99 ARG HB2 H 1.75 . . 937 99 ARG HB3 H 1.75 . . 938 99 ARG HG2 H 1.62 . . 939 99 ARG HG3 H 1.62 . . 940 99 ARG HD2 H 2.97 . . 941 99 ARG HD3 H 2.97 . . 942 99 ARG HE H 7.02 . . 943 99 ARG HH11 H 6.81 . . 944 99 ARG HH12 H 6.81 . . 945 99 ARG HH21 H 6.65 . . 946 99 ARG HH22 H 6.65 . . 947 99 ARG CA C 55.67 . . 948 99 ARG CB C 30.79 . . 949 99 ARG CG C 28.82 . . 950 99 ARG CD C 44.03 . . 951 99 ARG N N 118.39 . . 952 99 ARG NE N 106.42 . . 953 100 ALA H H 8.14 . . 954 100 ALA HA H 4.19 . . 955 100 ALA HB H 1.20 . . 956 100 ALA CA C 52.45 . . 957 100 ALA CB C 19.22 . . 958 100 ALA N N 122.54 . . 959 101 GLY H H 8.16 . . 960 101 GLY HA2 H 3.80 . . 961 101 GLY HA3 H 3.80 . . 962 101 GLY CA C 45.41 . . 963 101 GLY N N 106.21 . . 964 102 ASN H H 8.12 . . 965 102 ASN HA H 4.58 . . 966 102 ASN HB2 H 2.66 . . 967 102 ASN HB3 H 2.58 . . 968 102 ASN HD21 H 7.48 . . 969 102 ASN HD22 H 6.81 . . 970 102 ASN CA C 53.06 . . 971 102 ASN CB C 38.79 . . 972 102 ASN N N 116.97 . . 973 102 ASN ND2 N 112.21 . . 974 103 GLN H H 8.30 . . 975 103 GLN HA H 4.15 . . 976 103 GLN HB2 H 1.92 . . 977 103 GLN HB3 H 1.92 . . 978 103 GLN HG2 H 2.17 . . 979 103 GLN HG3 H 2.17 . . 980 103 GLN HE21 H 7.37 . . 981 103 GLN HE22 H 6.71 . . 982 103 GLN CA C 55.76 . . 983 103 GLN CB C 29.14 . . 984 103 GLN CG C 34.40 . . 985 103 GLN N N 119.04 . . 986 103 GLN NE2 N 112.66 . . 987 104 LYS H H 8.29 . . 988 104 LYS HA H 4.14 . . 989 104 LYS HB2 H 1.66 . . 990 104 LYS HB3 H 1.66 . . 991 104 LYS HG2 H 1.25 . . 992 104 LYS HG3 H 1.25 . . 993 104 LYS HD2 H 1.50 . . 994 104 LYS HD3 H 1.50 . . 995 104 LYS HE2 H 2.84 . . 996 104 LYS CA C 56.45 . . 997 104 LYS CB C 32.88 . . 998 104 LYS CG C 25.41 . . 999 104 LYS CD C 28.69 . . 1000 104 LYS CE C 42.57 . . 1001 104 LYS N N 121.05 . . 1002 105 GLY H H 8.31 . . 1003 105 GLY HA2 H 3.84 . . 1004 105 GLY HA3 H 3.84 . . 1005 105 GLY CA C 45.06 . . 1006 105 GLY N N 109.23 . . 1007 106 GLY H H 7.84 . . 1008 106 GLY HA2 H 3.61 . . 1009 106 GLY HA3 H 3.61 . . 1010 106 GLY CA C 45.32 . . 1011 106 GLY N N 113.42 . . stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constants_set_1 _Saveframe_category coupling_constants loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Spectrometer_frequency_1H 500 loop_ _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_value_error 3JHNHA 3 LEU H 3 LEU HA 8.070 0.5 3JHNHA 4 GLU H 4 GLU HA 7.196 0.5 3JHNHA 5 ASP H 5 ASP HA 6.975 0.5 3JHNHA 6 ASN H 6 ASN HA 8.551 0.5 3JHNHA 7 ASP H 7 ASP HA 8.716 0.5 3JHNHA 8 GLU H 8 GLU HA 7.188 0.5 3JHNHA 9 THR H 9 THR HA 9.027 0.5 3JHNHA 10 GLY H 10 GLY HA 8.420 0.5 3JHNHA 11 ASN H 11 ASN HA 7.617 0.5 3JHNHA 12 ASP H 12 ASP HA 9.105 0.5 3JHNHA 13 ASN H 13 ASN HA 7.410 0.5 3JHNHA 14 GLY H 14 GLY HA 7.794 0.5 3JHNHA 15 LYS H 15 LYS HA 7.286 0.5 3JHNHA 16 GLY H 16 GLY HA 8.205 0.5 3JHNHA 17 GLY H 17 GLY HA 7.651 0.5 3JHNHA 18 GLU H 18 GLU HA 8.207 0.5 3JHNHA 19 LYS H 19 LYS HA 6.456 0.5 3JHNHA 20 ALA H 20 ALA HA 7.769 0.5 3JHNHA 21 ASP H 21 ASP HA 6.068 0.5 3JHNHA 22 ASN H 22 ASN HA 7.509 0.5 3JHNHA 23 ALA H 23 ALA HA 6.325 0.5 3JHNHA 24 ALA H 24 ALA HA 5.154 0.5 3JHNHA 25 GLN H 25 GLN HA 3.099 0.5 3JHNHA 26 VAL H 26 VAL HA 5.462 0.5 3JHNHA 27 LYS H 27 LYS HA 5.411 0.5 3JHNHA 28 ASP H 28 ASP HA 2.893 0.5 3JHNHA 29 ALA H 29 ALA HA 3.886 0.5 3JHNHA 30 LEU H 30 LEU HA 3.404 0.5 3JHNHA 31 THR H 31 THR HA 3.836 0.5 3JHNHA 32 LYS H 32 LYS HA 4.316 0.5 3JHNHA 33 MET H 33 MET HA 4.594 0.5 3JHNHA 34 ARG H 34 ARG HA 2.981 0.5 3JHNHA 35 ALA H 35 ALA HA 4.565 0.5 3JHNHA 36 ALA H 36 ALA HA 3.883 0.5 3JHNHA 37 ALA H 37 ALA HA 4.533 0.5 3JHNHA 38 LEU H 38 LEU HA 4.530 0.5 3JHNHA 39 ASP H 39 ASP HA 3.853 0.5 3JHNHA 40 ALA H 40 ALA HA 4.569 0.5 3JHNHA 41 GLN H 41 GLN HA 4.551 0.5 3JHNHA 42 LYS H 42 LYS HA 5.308 0.5 3JHNHA 43 ALA H 43 ALA HA 8.752 0.5 3JHNHA 44 THR H 44 THR HA 7.910 0.5 3JHNHA 45 PRO H 45 PRO HA 6.905 0.5 3JHNHA 48 LEU H 48 LEU HA 6.709 0.5 3JHNHA 49 GLU H 49 GLU HA 8.670 0.5 3JHNHA 50 ASP H 50 ASP HA 4.599 0.5 3JHNHA 51 LYS H 51 LYS HA 8.042 0.5 3JHNHA 52 SER H 52 SER HA 6.494 0.5 3JHNHA 53 PRO H 53 PRO HA 4.265 0.5 3JHNHA 55 SER H 55 SER HA 5.410 0.5 3JHNHA 56 PRO H 56 PRO HA 4.558 0.5 3JHNHA 58 MET H 58 MET HA 4.190 0.5 3JHNHA 59 LYS H 59 LYS HA 5.143 0.5 3JHNHA 60 ASP H 60 ASP HA 3.719 0.5 3JHNHA 61 PHE H 61 PHE HA 4.572 0.5 3JHNHA 62 ARG H 62 ARG HA 4.374 0.5 3JHNHA 63 HIS H 63 HIS HA 4.183 0.5 3JHNHA 64 GLY H 64 GLY HA 3.134 0.5 3JHNHA 65 PHE H 65 PHE HA 5.220 0.5 3JHNHA 66 ASP H 66 ASP HA 5.715 0.5 3JHNHA 67 ILE H 67 ILE HA 3.495 0.5 3JHNHA 68 LEU H 68 LEU HA 4.405 0.5 3JHNHA 69 VAL H 69 VAL HA 4.370 0.5 3JHNHA 70 GLY H 70 GLY HA 3.952 0.5 3JHNHA 71 GLN H 71 GLN HA 4.992 0.5 3JHNHA 72 ILE H 72 ILE HA 5.208 0.5 3JHNHA 73 ASP H 73 ASP HA 5.023 0.5 3JHNHA 74 ASP H 74 ASP HA 3.558 0.5 3JHNHA 75 ALA H 75 ALA HA 4.993 0.5 3JHNHA 76 LEU H 76 LEU HA 5.460 0.5 3JHNHA 77 LYS H 77 LYS HA 4.066 0.5 3JHNHA 78 LEU H 78 LEU HA 4.081 0.5 3JHNHA 79 ALA H 79 ALA HA 3.452 0.5 3JHNHA 80 ASN H 80 ASN HA 3.157 0.5 3JHNHA 81 GLU H 81 GLU HA 4.732 0.5 3JHNHA 82 GLY H 82 GLY HA 8.746 0.5 3JHNHA 83 LYS H 83 LYS HA 6.515 0.5 3JHNHA 84 VAL H 84 VAL HA 8.045 0.5 3JHNHA 85 LYS H 85 LYS HA 4.466 0.5 3JHNHA 86 GLU H 86 GLU HA 4.214 0.5 3JHNHA 87 ALA H 87 ALA HA 4.654 0.5 3JHNHA 88 GLN H 88 GLN HA 4.045 0.5 3JHNHA 89 ALA H 89 ALA HA 3.390 0.5 3JHNHA 90 ALA H 90 ALA HA 3.636 0.5 3JHNHA 91 ALA H 91 ALA HA 4.603 0.5 3JHNHA 92 GLU H 92 GLU HA 3.608 0.5 3JHNHA 93 GLN H 93 GLN HA 4.437 0.5 3JHNHA 94 LEU H 94 LEU HA 6.130 0.5 3JHNHA 95 LYS H 95 LYS HA 5.929 0.5 3JHNHA 96 THR H 96 THR HA 5.549 0.5 3JHNHA 97 THR H 97 THR HA 7.458 0.5 3JHNHA 98 GLY H 98 GLY HA 7.672 0.5 3JHNHA 99 ARG H 99 ARG HA 6.978 0.5 3JHNHA 100 ALA H 100 ALA HA 6.666 0.5 3JHNHA 101 GLY H 101 GLY HA 6.648 0.5 3JHNHA 102 ASN H 102 ASN HA 7.486 0.5 3JHNHA 103 GLN H 103 GLN HA 9.421 0.5 3JHNHA 104 LYS H 104 LYS HA 8.754 0.5 3JHNHA 105 GLY H 105 GLY HA 7.993 0.5 3JHNHA 106 GLY H 106 GLY HA 9.178 0.5 stop_ save_