============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 26 1.000 -2.824 -5.724 -2.648 -99.200 -91.000 HIS 35 0.900 1.753 3.801 6.018 -99.200 -91.000 PHE 47 1.000 -7.432 7.466 -7.743 -99.200 -91.000 HIS 53 0.900 -2.179 7.954 -12.995 -99.200 -91.000 TYR 55 0.840 2.017 -1.793 -16.694 -99.200 -91.000 HIS 62 0.900 3.916 -11.205 -9.754 -99.200 -91.000 PHE 63 1.000 -1.572 -4.907 -9.177 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dpuA12 ALA 202 H -0.00 0.09 0.02 -0.55 8.40 7.97 1dpuA12 ALA 202 HA -0.01 0.09 0.19 -0.75 4.34 3.86 1dpuA12 ALA 202 HB3 -0.00 -0.01 0.05 -0.04 1.41 1.41 1dpuA12 ASN 203 H -0.02 0.37 0.03 -0.55 8.53 8.37 1dpuA12 ASN 203 HA -0.02 -0.01 0.39 -0.75 4.76 4.37 1dpuA12 ASN 203 HB2 -0.01 -0.03 0.01 -0.04 2.88 2.81 1dpuA12 ASN 203 HB3 -0.00 0.16 0.19 -0.04 2.79 3.09 1dpuA12 ASN 203 HD21 0.00 -0.00 -0.21 -0.04 7.03 6.78 1dpuA12 ASN 203 HD22 -0.00 0.44 -0.21 -0.04 7.74 7.92 1dpuA12 GLY 204 H -0.00 0.68 -0.03 -0.55 8.43 8.54 1dpuA12 GLY 204 HA2 0.02 0.04 0.31 -0.51 4.01 3.87 1dpuA12 GLY 204 HA3 -0.00 0.05 0.21 -0.51 4.01 3.76 1dpuA12 LEU 205 H 0.00 0.63 0.20 -0.55 8.37 8.66 1dpuA12 LEU 205 HA 0.11 0.11 0.42 -0.75 4.35 4.23 1dpuA12 LEU 205 HB2 0.04 -0.03 -0.07 -0.04 1.64 1.54 1dpuA12 LEU 205 HB3 0.18 -0.10 0.07 -0.04 1.64 1.75 1dpuA12 LEU 205 HG -0.05 0.13 0.08 -0.04 1.64 1.76 1dpuA12 LEU 205 HD13 0.04 -0.00 -0.12 -0.04 0.93 0.81 1dpuA12 LEU 205 HD23 0.21 0.01 -0.13 -0.04 0.89 0.93 1dpuA12 THR 206 H -0.05 0.11 0.13 -0.55 8.28 7.92 1dpuA12 THR 206 HA -0.03 0.15 0.58 -0.75 4.39 4.33 1dpuA12 THR 206 HB -0.08 -0.04 0.06 -0.04 4.32 4.22 1dpuA12 THR 206 HG23 -0.09 0.05 0.06 -0.04 1.22 1.20 1dpuA12 VAL 207 H -0.02 0.23 0.16 -0.55 8.24 8.06 1dpuA12 VAL 207 HA -0.01 0.13 0.21 -0.75 4.13 3.70 1dpuA12 VAL 207 HB -0.01 -0.04 0.12 -0.04 2.12 2.15 1dpuA12 VAL 207 HG13 -0.01 0.02 -0.08 -0.04 0.97 0.87 1dpuA12 VAL 207 HG23 -0.01 0.03 0.08 -0.04 0.95 1.01 1dpuA12 ALA 208 H -0.02 0.11 -0.18 -0.55 8.40 7.76 1dpuA12 ALA 208 HA 0.01 0.10 0.39 -0.75 4.34 4.09 1dpuA12 ALA 208 HB3 -0.02 0.02 0.04 -0.04 1.41 1.41 1dpuA12 GLN 209 H -0.04 0.26 -0.24 -0.55 8.47 7.90 1dpuA12 GLN 209 HA -0.03 0.05 0.45 -0.75 4.36 4.08 1dpuA12 GLN 209 HB2 -0.02 0.03 0.11 -0.04 2.15 2.23 1dpuA12 GLN 209 HB3 0.10 0.04 0.06 -0.04 2.02 2.18 1dpuA12 GLN 209 HG2 -0.08 0.01 0.00 -0.04 2.40 2.29 1dpuA12 GLN 209 HG3 -0.14 -0.07 0.03 -0.04 2.39 2.17 1dpuA12 GLN 209 HE21 -0.46 -0.14 0.08 -0.04 6.97 6.40 1dpuA12 GLN 209 HE22 -1.90 0.07 0.02 -0.04 7.69 5.84 1dpuA12 ASN 210 H -0.01 0.59 -0.20 -0.55 8.53 8.37 1dpuA12 ASN 210 HA -0.02 0.05 0.41 -0.75 4.76 4.45 1dpuA12 ASN 210 HB2 -0.01 0.04 -0.11 -0.04 2.88 2.75 1dpuA12 ASN 210 HB3 -0.01 0.07 -0.00 -0.04 2.79 2.81 1dpuA12 ASN 210 HD21 -0.01 -0.01 -0.02 -0.04 7.03 6.94 1dpuA12 ASN 210 HD22 -0.02 -0.04 0.04 -0.04 7.74 7.68 1dpuA12 GLN 211 H -0.01 0.58 -0.27 -0.55 8.47 8.22 1dpuA12 GLN 211 HA -0.01 0.02 0.46 -0.75 4.36 4.08 1dpuA12 GLN 211 HB2 0.00 0.07 0.23 -0.04 2.15 2.42 1dpuA12 GLN 211 HB3 0.01 -0.03 -0.01 -0.04 2.02 1.95 1dpuA12 GLN 211 HG2 -0.00 0.02 -0.00 -0.04 2.40 2.38 1dpuA12 GLN 211 HG3 0.02 -0.05 -0.04 -0.04 2.39 2.27 1dpuA12 GLN 211 HE21 -0.00 0.02 -0.02 -0.04 6.97 6.92 1dpuA12 GLN 211 HE22 -0.00 -0.02 -0.03 -0.04 7.69 7.60 1dpuA12 VAL 212 H -0.03 0.66 0.03 -0.55 8.24 8.34 1dpuA12 VAL 212 HA -0.07 0.00 0.45 -0.75 4.13 3.75 1dpuA12 VAL 212 HB -0.06 0.07 0.18 -0.04 2.12 2.27 1dpuA12 VAL 212 HG13 -0.16 -0.01 -0.13 -0.04 0.97 0.63 1dpuA12 VAL 212 HG23 -0.11 0.03 0.03 -0.04 0.95 0.86 1dpuA12 LEU 213 H -0.03 0.70 -0.15 -0.55 8.37 8.34 1dpuA12 LEU 213 HA -0.03 -0.01 0.33 -0.75 4.35 3.89 1dpuA12 LEU 213 HB2 0.00 -0.03 0.06 -0.04 1.64 1.63 1dpuA12 LEU 213 HB3 -0.03 0.11 0.17 -0.04 1.64 1.85 1dpuA12 LEU 213 HG -0.03 -0.03 -0.18 -0.04 1.64 1.36 1dpuA12 LEU 213 HD13 0.02 0.01 -0.00 -0.04 0.93 0.92 1dpuA12 LEU 213 HD23 -0.14 0.01 -0.06 -0.04 0.89 0.66 1dpuA12 ASN 214 H -0.02 0.62 -0.18 -0.55 8.53 8.40 1dpuA12 ASN 214 HA -0.02 -0.03 0.44 -0.75 4.76 4.40 1dpuA12 ASN 214 HB2 -0.02 0.10 0.25 -0.04 2.88 3.17 1dpuA12 ASN 214 HB3 -0.01 -0.04 -0.02 -0.04 2.79 2.68 1dpuA12 ASN 214 HD21 -0.02 0.53 0.07 -0.04 7.03 7.57 1dpuA12 ASN 214 HD22 -0.02 -0.11 -0.00 -0.04 7.74 7.56 1dpuA12 LEU 215 H -0.03 0.68 -0.05 -0.55 8.37 8.43 1dpuA12 LEU 215 HA -0.01 -0.00 0.44 -0.75 4.35 4.02 1dpuA12 LEU 215 HB2 -0.04 0.10 0.21 -0.04 1.64 1.87 1dpuA12 LEU 215 HB3 -0.03 -0.06 -0.02 -0.04 1.64 1.48 1dpuA12 LEU 215 HG -0.03 -0.05 -0.00 -0.04 1.64 1.52 1dpuA12 LEU 215 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.87 1dpuA12 LEU 215 HD23 -0.01 -0.01 -0.05 -0.04 0.89 0.78 1dpuA12 ILE 216 H -0.04 0.64 -0.14 -0.55 8.25 8.16 1dpuA12 ILE 216 HA -0.01 -0.03 0.42 -0.75 4.18 3.80 1dpuA12 ILE 216 HB -0.04 0.11 0.08 -0.04 1.89 2.01 1dpuA12 ILE 216 HG12 -0.02 -0.04 -0.06 -0.04 1.49 1.32 1dpuA12 ILE 216 HG13 -0.07 0.07 -0.02 -0.04 1.21 1.15 1dpuA12 ILE 216 HG23 -0.03 0.01 -0.29 -0.04 0.93 0.58 1dpuA12 ILE 216 HD13 -0.13 -0.03 -0.18 -0.04 0.88 0.50 1dpuA12 LYS 217 H -0.02 0.70 -0.02 -0.55 8.42 8.53 1dpuA12 LYS 217 HA -0.00 -0.03 0.42 -0.75 4.32 3.96 1dpuA12 LYS 217 HB2 -0.01 0.10 0.21 -0.04 1.87 2.13 1dpuA12 LYS 217 HB3 0.00 -0.06 -0.04 -0.04 1.79 1.65 1dpuA12 LYS 217 HG2 -0.00 0.00 0.01 -0.04 1.46 1.43 1dpuA12 LYS 217 HG3 -0.01 -0.09 -0.11 -0.04 1.46 1.21 1dpuA12 LYS 217 HD2 0.01 0.05 -0.40 -0.04 1.69 1.31 1dpuA12 LYS 217 HD3 0.00 -0.10 -0.08 -0.04 1.68 1.46 1dpuA12 LYS 217 HE2 0.02 0.05 -0.11 -0.04 2.99 2.91 1dpuA12 LYS 217 HE3 0.03 -0.05 -0.18 -0.04 2.99 2.75 1dpuA12 ALA 218 H -0.01 0.57 -0.27 -0.55 8.40 8.14 1dpuA12 ALA 218 HA 0.00 -0.02 0.36 -0.75 4.34 3.93 1dpuA12 ALA 218 HB3 -0.00 -0.01 0.09 -0.04 1.41 1.45 1dpuA12 CYS 219 H 0.00 0.48 -0.55 -0.55 8.50 7.89 1dpuA12 CYS 219 HA 0.01 -0.10 0.29 -0.75 4.58 4.03 1dpuA12 CYS 219 HB2 0.01 -0.03 0.21 -0.04 2.97 3.12 1dpuA12 CYS 219 HB3 0.01 0.09 0.20 -0.04 2.97 3.22 1dpuA12 PRO 220 HA 0.02 0.14 0.50 -0.51 4.44 4.59 1dpuA12 PRO 220 HB2 0.01 -0.04 0.01 -0.04 2.28 2.23 1dpuA12 PRO 220 HB3 0.01 0.06 0.13 -0.04 2.02 2.18 1dpuA12 PRO 220 HG2 0.02 -0.07 0.08 -0.04 2.03 2.02 1dpuA12 PRO 220 HG3 0.01 0.01 0.09 -0.04 2.03 2.11 1dpuA12 PRO 220 HD2 0.02 -0.05 0.22 -0.04 3.68 3.83 1dpuA12 PRO 220 HD3 0.01 0.32 0.26 -0.04 3.65 4.21 1dpuA12 ARG 221 H 0.03 0.04 -0.12 -0.55 8.46 7.85 1dpuA12 ARG 221 HA 0.02 0.05 0.27 -0.75 4.34 3.93 1dpuA12 ARG 221 HB2 0.04 -0.01 0.09 -0.04 1.90 1.98 1dpuA12 ARG 221 HB3 0.05 -0.01 -0.03 -0.04 1.80 1.77 1dpuA12 ARG 221 HG2 0.04 -0.12 0.02 -0.04 1.67 1.56 1dpuA12 ARG 221 HG3 0.03 0.03 0.06 -0.04 1.67 1.76 1dpuA12 ARG 221 HD2 0.11 0.10 0.09 -0.04 3.22 3.48 1dpuA12 ARG 221 HD3 0.07 -0.02 0.05 -0.04 3.22 3.28 1dpuA12 PRO 222 HA 0.02 0.15 0.38 -0.51 4.44 4.49 1dpuA12 PRO 222 HB2 0.00 -0.09 0.08 -0.04 2.28 2.24 1dpuA12 PRO 222 HB3 0.01 0.04 0.07 -0.04 2.02 2.10 1dpuA12 PRO 222 HG2 0.01 -0.01 0.10 -0.04 2.03 2.08 1dpuA12 PRO 222 HG3 0.01 0.11 0.11 -0.04 2.03 2.22 1dpuA12 PRO 222 HD2 0.02 -0.01 0.22 -0.04 3.68 3.86 1dpuA12 PRO 222 HD3 0.02 0.25 0.23 -0.04 3.65 4.11 1dpuA12 GLU 223 H 0.00 0.03 -0.13 -0.55 8.60 7.96 1dpuA12 GLU 223 HA -0.06 0.02 0.37 -0.75 4.29 3.86 1dpuA12 GLU 223 HB2 0.02 -0.02 0.10 -0.04 2.09 2.16 1dpuA12 GLU 223 HB3 -0.26 -0.03 -0.03 -0.04 1.99 1.62 1dpuA12 GLU 223 HG2 -0.14 -0.01 0.04 -0.04 2.34 2.19 1dpuA12 GLU 223 HG3 -0.16 0.01 0.04 -0.04 2.34 2.19 1dpuA12 GLY 224 H 0.07 0.07 -0.13 -0.55 8.43 7.91 1dpuA12 GLY 224 HA2 0.04 0.21 0.18 -0.51 4.01 3.94 1dpuA12 GLY 224 HA3 0.07 0.06 0.34 -0.51 4.01 3.97 1dpuA12 LEU 225 H 0.07 0.81 0.33 -0.55 8.37 9.04 1dpuA12 LEU 225 HA 0.06 0.04 0.70 -0.75 4.35 4.39 1dpuA12 LEU 225 HB2 0.03 0.12 0.17 -0.04 1.64 1.92 1dpuA12 LEU 225 HB3 0.05 0.00 0.17 -0.04 1.64 1.83 1dpuA12 LEU 225 HG 0.02 -0.03 -0.09 -0.04 1.64 1.49 1dpuA12 LEU 225 HD13 0.02 -0.01 0.02 -0.04 0.93 0.92 1dpuA12 LEU 225 HD23 -0.01 0.05 -0.21 -0.04 0.89 0.68 1dpuA12 ASN 226 H 0.02 0.13 0.24 -0.55 8.53 8.37 1dpuA12 ASN 226 HA -0.06 0.32 0.63 -0.75 4.76 4.90 1dpuA12 ASN 226 HB2 -0.02 -0.18 0.10 -0.04 2.88 2.74 1dpuA12 ASN 226 HB3 -0.07 -0.07 0.07 -0.04 2.79 2.67 1dpuA12 ASN 226 HD21 -0.83 -0.02 -0.14 -0.04 7.03 6.00 1dpuA12 ASN 226 HD22 -1.23 0.06 -0.05 -0.04 7.74 6.48 1dpuA12 PHE 227 H 0.26 0.70 0.33 -0.55 8.34 9.08 1dpuA12 PHE 227 HA 0.03 0.08 0.42 -0.75 4.62 4.40 1dpuA12 PHE 227 HB2 0.21 0.17 0.21 -0.04 3.15 3.69 1dpuA12 PHE 227 HB3 0.05 -0.05 0.11 -0.04 3.06 3.13 1dpuA12 PHE 227 HD2 0.04 0.02 -0.14 -0.04 7.28 7.16 1dpuA12 PHE 227 HE2 -0.04 -0.00 -0.06 -0.04 7.38 7.23 1dpuA12 PHE 227 HZ -0.04 -0.02 -0.14 -0.04 7.32 7.07 1dpuA12 GLN 228 H 0.15 0.11 -0.20 -0.55 8.47 7.98 1dpuA12 GLN 228 HA 0.13 0.08 0.38 -0.75 4.36 4.20 1dpuA12 GLN 228 HB2 0.04 0.02 0.06 -0.04 2.15 2.23 1dpuA12 GLN 228 HB3 0.02 -0.02 0.02 -0.04 2.02 2.00 1dpuA12 GLN 228 HG2 0.02 0.03 -0.19 -0.04 2.40 2.23 1dpuA12 GLN 228 HG3 0.03 0.01 0.01 -0.04 2.39 2.40 1dpuA12 GLN 228 HE21 0.00 -0.02 -0.01 -0.04 6.97 6.90 1dpuA12 GLN 228 HE22 -0.00 0.03 -0.01 -0.04 7.69 7.66 1dpuA12 ASP 229 H 0.04 0.15 -0.36 -0.55 8.40 7.68 1dpuA12 ASP 229 HA 0.02 0.07 0.45 -0.75 4.63 4.41 1dpuA12 ASP 229 HB2 0.02 0.11 0.15 -0.04 2.71 2.94 1dpuA12 ASP 229 HB3 0.01 0.06 0.04 -0.04 2.70 2.77 1dpuA12 LEU 230 H -0.00 0.58 -0.13 -0.55 8.37 8.28 1dpuA12 LEU 230 HA -0.06 0.01 0.27 -0.75 4.35 3.82 1dpuA12 LEU 230 HB2 -0.13 0.07 0.06 -0.04 1.64 1.60 1dpuA12 LEU 230 HB3 -0.27 0.07 0.12 -0.04 1.64 1.52 1dpuA12 LEU 230 HG -0.33 -0.02 -0.03 -0.04 1.64 1.22 1dpuA12 LEU 230 HD13 -0.16 -0.02 -0.05 -0.04 0.93 0.67 1dpuA12 LEU 230 HD23 -0.11 0.02 -0.05 -0.04 0.89 0.71 1dpuA12 LYS 231 H 0.00 0.67 -0.10 -0.55 8.42 8.45 1dpuA12 LYS 231 HA -0.05 0.10 0.22 -0.75 4.32 3.83 1dpuA12 LYS 231 HB2 0.06 -0.03 0.00 -0.04 1.87 1.86 1dpuA12 LYS 231 HB3 0.15 -0.00 0.06 -0.04 1.79 1.96 1dpuA12 LYS 231 HG2 0.09 0.14 0.12 -0.04 1.46 1.77 1dpuA12 LYS 231 HG3 0.05 0.02 -0.22 -0.04 1.46 1.27 1dpuA12 LYS 231 HD2 0.20 -0.04 -0.09 -0.04 1.69 1.72 1dpuA12 LYS 231 HD3 0.07 -0.02 -0.03 -0.04 1.68 1.67 1dpuA12 LYS 231 HE2 0.13 -0.05 0.01 -0.04 2.99 3.03 1dpuA12 LYS 231 HE3 0.05 -0.03 -0.01 -0.04 2.99 2.96 1dpuA12 ASN 232 H 0.02 0.51 -0.25 -0.55 8.53 8.26 1dpuA12 ASN 232 HA 0.01 -0.01 0.41 -0.75 4.76 4.42 1dpuA12 ASN 232 HB2 0.01 0.09 0.17 -0.04 2.88 3.12 1dpuA12 ASN 232 HB3 0.01 -0.05 -0.00 -0.04 2.79 2.71 1dpuA12 ASN 232 HD21 0.03 0.53 0.11 -0.04 7.03 7.66 1dpuA12 ASN 232 HD22 0.02 -0.10 -0.01 -0.04 7.74 7.61 1dpuA12 GLN 233 H -0.01 0.60 -0.24 -0.55 8.47 8.27 1dpuA12 GLN 233 HA 0.01 0.03 0.61 -0.75 4.36 4.25 1dpuA12 GLN 233 HB2 -0.02 0.08 0.17 -0.04 2.15 2.34 1dpuA12 GLN 233 HB3 -0.00 -0.07 0.03 -0.04 2.02 1.94 1dpuA12 GLN 233 HG2 0.00 -0.04 0.00 -0.04 2.40 2.33 1dpuA12 GLN 233 HG3 0.00 0.07 0.00 -0.04 2.39 2.42 1dpuA12 GLN 233 HE21 0.00 -0.01 -0.02 -0.04 6.97 6.90 1dpuA12 GLN 233 HE22 -0.00 0.03 -0.05 -0.04 7.69 7.64 1dpuA12 LEU 234 H -0.04 0.76 0.06 -0.55 8.37 8.60 1dpuA12 LEU 234 HA 0.04 0.05 0.47 -0.75 4.35 4.15 1dpuA12 LEU 234 HB2 -0.15 0.09 0.15 -0.04 1.64 1.69 1dpuA12 LEU 234 HB3 -0.28 -0.13 0.12 -0.04 1.64 1.32 1dpuA12 LEU 234 HG -0.05 0.08 0.04 -0.04 1.64 1.67 1dpuA12 LEU 234 HD13 -0.07 -0.01 -0.06 -0.04 0.93 0.75 1dpuA12 LEU 234 HD23 0.06 0.00 -0.14 -0.04 0.89 0.77 1dpuA12 LYS 235 H 0.03 0.58 -0.31 -0.55 8.42 8.17 1dpuA12 LYS 235 HA -0.01 0.20 0.20 -0.75 4.32 3.95 1dpuA12 LYS 235 HB2 0.05 -0.08 0.07 -0.04 1.87 1.87 1dpuA12 LYS 235 HB3 0.02 -0.07 0.02 -0.04 1.79 1.73 1dpuA12 LYS 235 HG2 0.01 0.09 0.02 -0.04 1.46 1.55 1dpuA12 LYS 235 HG3 0.03 0.20 0.04 -0.04 1.46 1.69 1dpuA12 LYS 235 HD2 0.02 -0.10 0.03 -0.04 1.69 1.60 1dpuA12 LYS 235 HD3 0.02 0.06 0.09 -0.04 1.68 1.80 1dpuA12 LYS 235 HE2 0.02 0.04 0.06 -0.04 2.99 3.08 1dpuA12 LYS 235 HE3 0.03 -0.07 0.02 -0.04 2.99 2.93 1dpuA12 HIS 236 H 0.15 0.09 -0.33 -0.55 8.41 7.78 1dpuA12 HIS 236 HA -0.01 0.07 0.38 -0.75 4.63 4.32 1dpuA12 HIS 236 HB2 -0.01 -0.01 0.07 -0.04 3.26 3.27 1dpuA12 HIS 236 HB3 -0.01 0.01 0.06 -0.04 3.20 3.22 1dpuA12 HIS 236 HD2 -0.02 -0.03 -0.17 -0.04 6.97 6.71 1dpuA12 HIS 236 HE1 -0.02 0.02 -0.04 -0.04 7.75 7.66 1dpuA12 MET 237 H -0.47 0.62 -0.38 -0.55 8.47 7.70 1dpuA12 MET 237 HA -0.18 0.02 0.64 -0.75 4.52 4.26 1dpuA12 MET 237 HB2 -0.30 0.19 0.16 -0.04 2.15 2.15 1dpuA12 MET 237 HB3 -0.19 -0.11 -0.00 -0.04 2.03 1.69 1dpuA12 MET 237 HG2 -0.31 -0.02 -0.08 -0.04 2.63 2.19 1dpuA12 MET 237 HG3 -1.04 -0.01 -0.04 -0.04 2.56 1.43 1dpuA12 MET 237 HE3 -0.09 -0.02 -0.16 -0.04 2.10 1.79 1dpuA12 SER 238 H -0.05 0.37 -0.02 -0.55 8.46 8.22 1dpuA12 SER 238 HA -0.01 0.12 0.38 -0.75 4.49 4.23 1dpuA12 SER 238 HB2 -0.00 -0.10 0.07 -0.04 3.95 3.88 1dpuA12 SER 238 HB3 0.00 -0.02 0.08 -0.04 3.93 3.96 1dpuA12 VAL 239 H 0.03 0.21 0.17 -0.55 8.24 8.10 1dpuA12 VAL 239 HA 0.17 0.12 0.29 -0.75 4.13 3.96 1dpuA12 VAL 239 HB 0.05 -0.03 0.08 -0.04 2.12 2.19 1dpuA12 VAL 239 HG13 0.10 0.01 -0.01 -0.04 0.97 1.03 1dpuA12 VAL 239 HG23 0.03 0.03 0.10 -0.04 0.95 1.07 1dpuA12 SER 240 H 0.04 0.14 -0.10 -0.55 8.46 7.99 1dpuA12 SER 240 HA 0.05 0.04 0.37 -0.75 4.49 4.20 1dpuA12 SER 240 HB2 0.01 0.04 0.03 -0.04 3.95 3.99 1dpuA12 SER 240 HB3 0.02 0.04 0.05 -0.04 3.93 4.00 1dpuA12 SER 241 H 0.00 0.63 -0.17 -0.55 8.46 8.38 1dpuA12 SER 241 HA -0.03 0.01 0.40 -0.75 4.49 4.11 1dpuA12 SER 241 HB2 -0.08 0.08 -0.10 -0.04 3.95 3.80 1dpuA12 SER 241 HB3 -0.06 -0.06 0.03 -0.04 3.93 3.81 1dpuA12 ILE 242 H -0.02 0.42 -0.28 -0.55 8.25 7.81 1dpuA12 ILE 242 HA -0.20 0.00 0.53 -0.75 4.18 3.77 1dpuA12 ILE 242 HB -0.19 0.10 0.07 -0.04 1.89 1.83 1dpuA12 ILE 242 HG12 -0.14 0.16 -0.07 -0.04 1.49 1.40 1dpuA12 ILE 242 HG13 -0.22 0.03 -0.08 -0.04 1.21 0.89 1dpuA12 ILE 242 HG23 -1.04 -0.02 -0.06 -0.04 0.93 -0.22 1dpuA12 ILE 242 HD13 -0.21 -0.02 -0.07 -0.04 0.88 0.54 1dpuA12 LYS 243 H 0.15 0.59 -0.09 -0.55 8.42 8.51 1dpuA12 LYS 243 HA 0.29 0.04 0.43 -0.75 4.32 4.33 1dpuA12 LYS 243 HB2 0.23 -0.01 0.02 -0.04 1.87 2.06 1dpuA12 LYS 243 HB3 0.10 0.08 0.15 -0.04 1.79 2.09 1dpuA12 LYS 243 HG2 0.06 -0.01 -0.02 -0.04 1.46 1.45 1dpuA12 LYS 243 HG3 0.08 0.00 -0.14 -0.04 1.46 1.36 1dpuA12 LYS 243 HD2 0.13 -0.01 0.00 -0.04 1.69 1.77 1dpuA12 LYS 243 HD3 0.05 0.02 -0.01 -0.04 1.68 1.69 1dpuA12 LYS 243 HE2 0.17 -0.06 0.10 -0.04 2.99 3.16 1dpuA12 LYS 243 HE3 0.17 0.04 -0.01 -0.04 2.99 3.15 1dpuA12 GLN 244 H 0.03 0.72 -0.02 -0.55 8.47 8.66 1dpuA12 GLN 244 HA 0.04 0.01 0.43 -0.75 4.36 4.08 1dpuA12 GLN 244 HB2 0.01 0.08 0.15 -0.04 2.15 2.35 1dpuA12 GLN 244 HB3 -0.02 0.11 0.18 -0.04 2.02 2.25 1dpuA12 GLN 244 HG2 0.01 -0.01 0.05 -0.04 2.40 2.41 1dpuA12 GLN 244 HG3 -0.02 -0.01 0.01 -0.04 2.39 2.32 1dpuA12 GLN 244 HE21 -0.07 0.08 -0.10 -0.04 6.97 6.84 1dpuA12 GLN 244 HE22 -0.15 -0.07 -0.18 -0.04 7.69 7.25 1dpuA12 ALA 245 H -0.04 0.67 -0.14 -0.55 8.40 8.34 1dpuA12 ALA 245 HA 0.03 -0.06 0.37 -0.75 4.34 3.93 1dpuA12 ALA 245 HB3 -0.09 0.01 0.11 -0.04 1.41 1.40 1dpuA12 VAL 246 H -0.14 0.77 -0.11 -0.55 8.24 8.20 1dpuA12 VAL 246 HA -0.26 -0.03 0.34 -0.75 4.13 3.43 1dpuA12 VAL 246 HB -0.11 0.14 0.19 -0.04 2.12 2.30 1dpuA12 VAL 246 HG13 -0.34 -0.01 -0.17 -0.04 0.97 0.41 1dpuA12 VAL 246 HG23 -0.72 -0.02 -0.03 -0.04 0.95 0.14 1dpuA12 ASP 247 H 0.01 0.71 -0.13 -0.55 8.40 8.44 1dpuA12 ASP 247 HA 0.04 -0.00 0.38 -0.75 4.63 4.29 1dpuA12 ASP 247 HB2 0.06 -0.01 0.10 -0.04 2.71 2.82 1dpuA12 ASP 247 HB3 0.07 0.08 0.21 -0.04 2.70 3.01 1dpuA12 PHE 248 H 0.17 0.76 -0.00 -0.55 8.34 8.71 1dpuA12 PHE 248 HA -0.00 -0.00 0.39 -0.75 4.62 4.26 1dpuA12 PHE 248 HB2 -0.01 -0.00 0.12 -0.04 3.15 3.22 1dpuA12 PHE 248 HB3 -0.01 0.06 0.22 -0.04 3.06 3.28 1dpuA12 PHE 248 HD2 0.02 0.02 -0.01 -0.04 7.28 7.26 1dpuA12 PHE 248 HE2 0.04 -0.01 -0.02 -0.04 7.38 7.34 1dpuA12 PHE 248 HZ 0.04 0.02 -0.02 -0.04 7.32 7.32 1dpuA12 LEU 249 H 0.16 0.77 0.02 -0.55 8.37 8.78 1dpuA12 LEU 249 HA -0.05 -0.04 0.35 -0.75 4.35 3.85 1dpuA12 LEU 249 HB2 -0.01 0.14 0.09 -0.04 1.64 1.82 1dpuA12 LEU 249 HB3 0.05 -0.08 -0.04 -0.04 1.64 1.53 1dpuA12 LEU 249 HG 0.22 0.05 0.09 -0.04 1.64 1.95 1dpuA12 LEU 249 HD13 -0.02 -0.01 -0.14 -0.04 0.93 0.72 1dpuA12 LEU 249 HD23 0.19 -0.01 -0.06 -0.04 0.89 0.97 1dpuA12 SER 250 H -0.02 0.68 -0.21 -0.55 8.46 8.36 1dpuA12 SER 250 HA 0.02 0.16 0.55 -0.75 4.49 4.46 1dpuA12 SER 250 HB2 0.06 0.00 0.07 -0.04 3.95 4.05 1dpuA12 SER 250 HB3 0.03 0.08 0.17 -0.04 3.93 4.17 1dpuA12 ASN 251 H -0.07 0.66 0.01 -0.55 8.53 8.58 1dpuA12 ASN 251 HA -0.06 -0.00 0.41 -0.75 4.76 4.35 1dpuA12 ASN 251 HB2 -0.12 0.07 0.23 -0.04 2.88 3.03 1dpuA12 ASN 251 HB3 -0.09 -0.06 0.02 -0.04 2.79 2.62 1dpuA12 ASN 251 HD21 0.01 0.58 0.11 -0.04 7.03 7.69 1dpuA12 ASN 251 HD22 0.02 -0.11 0.00 -0.04 7.74 7.61 1dpuA12 GLU 252 H -0.37 0.64 0.00 -0.55 8.60 8.33 1dpuA12 GLU 252 HA -0.30 0.01 0.50 -0.75 4.29 3.74 1dpuA12 GLU 252 HB2 -0.55 -0.01 0.10 -0.04 2.09 1.59 1dpuA12 GLU 252 HB3 -0.64 -0.03 0.02 -0.04 1.99 1.29 1dpuA12 GLU 252 HG2 -1.26 0.16 -0.02 -0.04 2.34 1.17 1dpuA12 GLU 252 HG3 -0.79 -0.10 -0.05 -0.04 2.34 1.36 1dpuA12 GLY 253 H -0.23 0.33 -0.33 -0.55 8.43 7.65 1dpuA12 GLY 253 HA2 -0.06 0.15 0.36 -0.51 4.01 3.95 1dpuA12 GLY 253 HA3 -0.13 0.06 0.69 -0.51 4.01 4.11 1dpuA12 HIS 254 H -0.21 0.57 0.20 -0.55 8.41 8.43 1dpuA12 HIS 254 HA 0.02 0.10 0.71 -0.75 4.63 4.70 1dpuA12 HIS 254 HB2 -0.03 -0.06 0.10 -0.04 3.26 3.23 1dpuA12 HIS 254 HB3 -0.00 0.01 0.07 -0.04 3.20 3.23 1dpuA12 HIS 254 HD2 -0.09 -0.08 -0.04 -0.04 6.97 6.71 1dpuA12 HIS 254 HE1 -0.01 0.01 -0.11 -0.04 7.75 7.59 1dpuA12 ILE 255 H 0.05 0.30 -0.08 -0.55 8.25 7.96 1dpuA12 ILE 255 HA -0.04 0.18 0.82 -0.75 4.18 4.38 1dpuA12 ILE 255 HB 0.01 0.08 0.00 -0.04 1.89 1.94 1dpuA12 ILE 255 HG12 -0.00 -0.14 -0.25 -0.04 1.49 1.05 1dpuA12 ILE 255 HG13 0.09 0.03 -0.37 -0.04 1.21 0.93 1dpuA12 ILE 255 HG23 -0.01 -0.02 -0.25 -0.04 0.93 0.60 1dpuA12 ILE 255 HD13 -0.26 -0.00 -0.11 -0.04 0.88 0.47 1dpuA12 TYR 256 H -0.35 0.80 0.36 -0.55 8.29 8.54 1dpuA12 TYR 256 HA 0.13 0.08 0.61 -0.75 4.56 4.62 1dpuA12 TYR 256 HB2 0.03 0.07 0.07 -0.04 3.06 3.20 1dpuA12 TYR 256 HB3 0.04 0.06 -0.02 -0.04 2.98 3.02 1dpuA12 TYR 256 HD2 0.03 0.04 -0.40 -0.04 7.15 6.78 1dpuA12 TYR 256 HE2 0.02 0.07 -0.38 -0.04 6.85 6.53 1dpuA12 SER 257 H 0.18 0.14 0.15 -0.55 8.46 8.38 1dpuA12 SER 257 HA -0.42 0.22 0.84 -0.75 4.49 4.37 1dpuA12 SER 257 HB2 -0.25 0.06 -0.30 -0.04 3.95 3.42 1dpuA12 SER 257 HB3 -0.53 -0.07 -0.02 -0.04 3.93 3.27 1dpuA12 THR 258 H -0.14 0.63 0.16 -0.55 8.28 8.38 1dpuA12 THR 258 HA 0.06 0.17 0.80 -0.75 4.39 4.67 1dpuA12 THR 258 HB 0.01 -0.00 0.10 -0.04 4.32 4.39 1dpuA12 THR 258 HG23 0.17 0.05 -0.15 -0.04 1.22 1.24 1dpuA12 VAL 259 H -0.12 0.21 0.08 -0.55 8.24 7.86 1dpuA12 VAL 259 HA -0.07 0.12 0.80 -0.75 4.13 4.23 1dpuA12 VAL 259 HB -0.20 -0.02 0.14 -0.04 2.12 1.99 1dpuA12 VAL 259 HG13 -0.11 0.02 0.02 -0.04 0.97 0.86 1dpuA12 VAL 259 HG23 -0.59 0.01 0.10 -0.04 0.95 0.42 1dpuA12 ASP 260 H -0.04 0.49 -0.15 -0.55 8.40 8.15 1dpuA12 ASP 260 HA -0.02 0.09 0.27 -0.75 4.63 4.21 1dpuA12 ASP 260 HB2 0.01 0.02 -0.24 -0.04 2.71 2.46 1dpuA12 ASP 260 HB3 0.05 0.08 0.10 -0.04 2.70 2.88 1dpuA12 ASP 261 H -0.03 0.17 0.03 -0.55 8.40 8.03 1dpuA12 ASP 261 HA -0.33 0.12 0.43 -0.75 4.63 4.10 1dpuA12 ASP 261 HB2 0.06 -0.00 0.17 -0.04 2.71 2.89 1dpuA12 ASP 261 HB3 0.19 0.04 0.12 -0.04 2.70 3.01 1dpuA12 ASP 262 H -0.35 0.64 -0.17 -0.55 8.40 7.98 1dpuA12 ASP 262 HA 0.20 0.05 0.70 -0.75 4.63 4.83 1dpuA12 ASP 262 HB2 0.02 0.15 -0.06 -0.04 2.71 2.78 1dpuA12 ASP 262 HB3 -0.08 -0.09 -0.03 -0.04 2.70 2.45 1dpuA12 HIS 263 H -0.03 0.37 0.05 -0.55 8.41 8.25 1dpuA12 HIS 263 HA 0.01 0.15 0.44 -0.75 4.63 4.48 1dpuA12 HIS 263 HB2 -0.11 -0.11 0.07 -0.04 3.26 3.07 1dpuA12 HIS 263 HB3 -0.04 0.09 -0.33 -0.04 3.20 2.87 1dpuA12 HIS 263 HD2 0.00 0.13 -0.13 -0.04 6.97 6.93 1dpuA12 HIS 263 HE1 -0.01 -0.01 0.00 -0.04 7.75 7.69 1dpuA12 PHE 264 H 0.20 0.69 0.22 -0.55 8.34 8.90 1dpuA12 PHE 264 HA -0.04 0.26 1.06 -0.75 4.62 5.14 1dpuA12 PHE 264 HB2 -0.06 -0.03 -0.02 -0.04 3.15 3.00 1dpuA12 PHE 264 HB3 -0.10 0.08 -0.01 -0.04 3.06 2.99 1dpuA12 PHE 264 HD2 0.02 0.08 -0.33 -0.04 7.28 7.01 1dpuA12 PHE 264 HE2 0.16 0.00 -0.23 -0.04 7.38 7.28 1dpuA12 PHE 264 HZ 0.15 0.07 -0.28 -0.04 7.32 7.22 1dpuA12 LYS 265 H -0.34 0.76 0.39 -0.55 8.42 8.68 1dpuA12 LYS 265 HA -0.13 0.13 0.55 -0.75 4.32 4.12 1dpuA12 LYS 265 HB2 -0.36 -0.00 -0.01 -0.04 1.87 1.46 1dpuA12 LYS 265 HB3 -0.11 0.06 0.10 -0.04 1.79 1.80 1dpuA12 LYS 265 HG2 -0.02 -0.00 0.16 -0.04 1.46 1.56 1dpuA12 LYS 265 HG3 -0.02 -0.07 -0.27 -0.04 1.46 1.07 1dpuA12 LYS 265 HD2 0.04 0.10 -0.53 -0.04 1.69 1.26 1dpuA12 LYS 265 HD3 0.09 -0.04 -0.08 -0.04 1.68 1.61 1dpuA12 LYS 265 HE2 0.05 -0.06 -0.01 -0.04 2.99 2.93 1dpuA12 LYS 265 HE3 0.02 0.00 -0.03 -0.04 2.99 2.94 1dpuA12 SER 266 H -0.12 0.24 0.08 -0.55 8.46 8.11 1dpuA12 SER 266 HA -0.09 0.11 0.86 -0.75 4.49 4.62 1dpuA12 SER 266 HB2 -0.03 -0.08 -0.04 -0.04 3.95 3.76 1dpuA12 SER 266 HB3 -0.00 0.01 0.02 -0.04 3.93 3.91 1dpuA12 THR 267 H 0.13 0.54 0.09 -0.55 8.28 8.49 1dpuA12 THR 267 HA 0.30 0.03 0.43 -0.75 4.39 4.39 1dpuA12 THR 267 HB 0.15 0.01 0.18 -0.04 4.32 4.63 1dpuA12 THR 267 HG23 0.08 -0.01 -0.01 -0.04 1.22 1.25 1dpuA12 ASP 268 H 0.12 0.31 0.15 -0.55 8.40 8.43 1dpuA12 ASP 268 HA 0.06 0.09 0.65 -0.75 4.63 4.67 1dpuA12 ASP 268 HB2 0.06 -0.07 0.09 -0.04 2.71 2.74 1dpuA12 ASP 268 HB3 0.09 0.08 -0.24 -0.04 2.70 2.59 1dpuA12 ALA 269 H 0.02 0.10 0.10 -0.55 8.40 8.07 1dpuA12 ALA 269 HA -0.02 0.16 0.53 -0.75 4.34 4.26 1dpuA12 ALA 269 HB3 -0.00 0.00 0.07 -0.04 1.41 1.44 1dpuA12 GLU 270 H -0.03 0.16 0.04 -0.55 8.60 8.22 1dpuA12 GLU 270 HA -0.08 0.22 0.36 -0.75 4.29 4.03 1dpuA12 GLU 270 HB2 -0.04 -0.14 0.11 -0.04 2.09 1.99 1dpuA12 GLU 270 HB3 -0.06 0.09 0.07 -0.04 1.99 2.05 1dpuA12 GLU 270 HG2 -0.03 0.03 0.09 -0.04 2.34 2.40 1dpuA12 GLU 270 HG3 -0.02 -0.01 0.07 -0.04 2.34 2.34