============================================================================= 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 -2.610 -5.858 -0.202 -99.200 -91.000 HIS 35 0.900 2.498 4.079 7.418 -99.200 -91.000 PHE 47 1.000 -7.394 7.099 -6.155 -99.200 -91.000 HIS 53 0.900 -2.752 7.404 -10.488 -99.200 -91.000 TYR 55 0.840 1.399 -2.354 -14.755 -99.200 -91.000 HIS 62 0.900 4.308 -8.832 -8.553 -99.200 -91.000 PHE 63 1.000 -1.670 -4.691 -6.796 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dpuA16 ALA 202 H -0.00 0.14 0.01 -0.55 8.40 7.99 1dpuA16 ALA 202 HA -0.00 0.00 0.11 -0.75 4.34 3.70 1dpuA16 ALA 202 HB3 0.00 -0.01 0.05 -0.04 1.41 1.42 1dpuA16 ASN 203 H -0.01 0.10 0.04 -0.55 8.53 8.11 1dpuA16 ASN 203 HA -0.01 0.05 0.51 -0.75 4.76 4.55 1dpuA16 ASN 203 HB2 -0.02 0.01 0.08 -0.04 2.88 2.92 1dpuA16 ASN 203 HB3 -0.02 -0.02 0.05 -0.04 2.79 2.75 1dpuA16 ASN 203 HD21 -0.04 -0.10 -0.27 -0.04 7.03 6.58 1dpuA16 ASN 203 HD22 -0.04 0.42 -0.11 -0.04 7.74 7.97 1dpuA16 GLY 204 H -0.02 0.07 0.12 -0.55 8.43 8.05 1dpuA16 GLY 204 HA2 -0.02 0.10 0.25 -0.51 4.01 3.82 1dpuA16 GLY 204 HA3 -0.04 -0.02 0.35 -0.51 4.01 3.79 1dpuA16 LEU 205 H -0.06 0.14 0.04 -0.55 8.37 7.95 1dpuA16 LEU 205 HA -0.07 0.20 0.64 -0.75 4.35 4.37 1dpuA16 LEU 205 HB2 -0.09 -0.05 -0.07 -0.04 1.64 1.39 1dpuA16 LEU 205 HB3 -0.13 -0.09 0.03 -0.04 1.64 1.41 1dpuA16 LEU 205 HG -0.14 -0.02 -0.38 -0.04 1.64 1.06 1dpuA16 LEU 205 HD13 -0.23 0.00 -0.13 -0.04 0.93 0.54 1dpuA16 LEU 205 HD23 0.09 0.07 0.04 -0.04 0.89 1.05 1dpuA16 THR 206 H -0.16 0.14 0.09 -0.55 8.28 7.80 1dpuA16 THR 206 HA -0.07 0.12 0.44 -0.75 4.39 4.13 1dpuA16 THR 206 HB -0.10 -0.03 0.04 -0.04 4.32 4.19 1dpuA16 THR 206 HG23 -0.09 0.05 0.03 -0.04 1.22 1.17 1dpuA16 VAL 207 H -0.05 0.19 0.14 -0.55 8.24 7.98 1dpuA16 VAL 207 HA -0.03 0.13 0.26 -0.75 4.13 3.74 1dpuA16 VAL 207 HB -0.01 -0.08 0.15 -0.04 2.12 2.14 1dpuA16 VAL 207 HG13 0.02 0.03 -0.09 -0.04 0.97 0.89 1dpuA16 VAL 207 HG23 -0.02 0.03 0.09 -0.04 0.95 1.01 1dpuA16 ALA 208 H -0.04 0.12 -0.06 -0.55 8.40 7.87 1dpuA16 ALA 208 HA -0.02 0.09 0.29 -0.75 4.34 3.94 1dpuA16 ALA 208 HB3 -0.07 0.02 0.03 -0.04 1.41 1.35 1dpuA16 GLN 209 H -0.10 0.12 -0.18 -0.55 8.47 7.77 1dpuA16 GLN 209 HA -0.07 0.04 0.42 -0.75 4.36 3.99 1dpuA16 GLN 209 HB2 -0.17 0.03 0.07 -0.04 2.15 2.04 1dpuA16 GLN 209 HB3 -0.05 0.06 -0.01 -0.04 2.02 1.98 1dpuA16 GLN 209 HG2 -0.44 0.07 0.03 -0.04 2.40 2.01 1dpuA16 GLN 209 HG3 -0.10 -0.02 0.06 -0.04 2.39 2.28 1dpuA16 GLN 209 HE21 -0.27 0.07 -0.03 -0.04 6.97 6.69 1dpuA16 GLN 209 HE22 -0.19 -0.01 -0.02 -0.04 7.69 7.44 1dpuA16 ASN 210 H -0.08 0.64 -0.29 -0.55 8.53 8.25 1dpuA16 ASN 210 HA -0.07 0.03 0.26 -0.75 4.76 4.22 1dpuA16 ASN 210 HB2 -0.07 0.11 -0.25 -0.04 2.88 2.63 1dpuA16 ASN 210 HB3 -0.05 0.05 -0.11 -0.04 2.79 2.64 1dpuA16 ASN 210 HD21 -0.05 -0.02 0.04 -0.04 7.03 6.96 1dpuA16 ASN 210 HD22 -0.05 0.02 0.01 -0.04 7.74 7.69 1dpuA16 GLN 211 H -0.04 0.63 -0.19 -0.55 8.47 8.32 1dpuA16 GLN 211 HA -0.02 0.02 0.48 -0.75 4.36 4.08 1dpuA16 GLN 211 HB2 -0.01 0.07 0.17 -0.04 2.15 2.33 1dpuA16 GLN 211 HB3 0.01 -0.02 -0.04 -0.04 2.02 1.92 1dpuA16 GLN 211 HG2 0.01 -0.00 -0.00 -0.04 2.40 2.36 1dpuA16 GLN 211 HG3 0.00 0.06 -0.02 -0.04 2.39 2.39 1dpuA16 GLN 211 HE21 0.09 0.02 -0.07 -0.04 6.97 6.96 1dpuA16 GLN 211 HE22 0.65 -0.02 -0.09 -0.04 7.69 8.20 1dpuA16 VAL 212 H -0.07 0.70 -0.02 -0.55 8.24 8.30 1dpuA16 VAL 212 HA -0.11 -0.00 0.35 -0.75 4.13 3.62 1dpuA16 VAL 212 HB -0.11 0.08 0.17 -0.04 2.12 2.23 1dpuA16 VAL 212 HG13 -0.22 -0.01 -0.16 -0.04 0.97 0.54 1dpuA16 VAL 212 HG23 -0.16 -0.03 -0.00 -0.04 0.95 0.72 1dpuA16 LEU 213 H -0.07 0.67 -0.13 -0.55 8.37 8.29 1dpuA16 LEU 213 HA -0.06 0.01 0.27 -0.75 4.35 3.82 1dpuA16 LEU 213 HB2 -0.04 -0.02 0.02 -0.04 1.64 1.55 1dpuA16 LEU 213 HB3 -0.06 0.06 0.11 -0.04 1.64 1.71 1dpuA16 LEU 213 HG -0.04 0.02 -0.25 -0.04 1.64 1.33 1dpuA16 LEU 213 HD13 0.01 -0.02 -0.10 -0.04 0.93 0.78 1dpuA16 LEU 213 HD23 -0.14 -0.02 -0.05 -0.04 0.89 0.64 1dpuA16 ASN 214 H -0.05 0.64 -0.16 -0.55 8.53 8.42 1dpuA16 ASN 214 HA -0.03 -0.02 0.35 -0.75 4.76 4.31 1dpuA16 ASN 214 HB2 -0.03 0.08 0.28 -0.04 2.88 3.17 1dpuA16 ASN 214 HB3 -0.02 -0.06 0.02 -0.04 2.79 2.68 1dpuA16 ASN 214 HD21 -0.02 -0.04 -0.05 -0.04 7.03 6.87 1dpuA16 ASN 214 HD22 -0.03 -0.08 -0.05 -0.04 7.74 7.54 1dpuA16 LEU 215 H -0.04 0.73 -0.10 -0.55 8.37 8.41 1dpuA16 LEU 215 HA -0.03 -0.02 0.47 -0.75 4.35 4.02 1dpuA16 LEU 215 HB2 -0.05 0.13 0.16 -0.04 1.64 1.83 1dpuA16 LEU 215 HB3 -0.04 -0.04 -0.04 -0.04 1.64 1.48 1dpuA16 LEU 215 HG -0.03 -0.05 -0.01 -0.04 1.64 1.51 1dpuA16 LEU 215 HD13 -0.01 -0.01 0.00 -0.04 0.93 0.87 1dpuA16 LEU 215 HD23 -0.01 -0.00 -0.03 -0.04 0.89 0.80 1dpuA16 ILE 216 H -0.06 0.65 -0.10 -0.55 8.25 8.19 1dpuA16 ILE 216 HA -0.05 0.01 0.28 -0.75 4.18 3.66 1dpuA16 ILE 216 HB -0.07 0.10 0.03 -0.04 1.89 1.91 1dpuA16 ILE 216 HG12 -0.05 -0.04 -0.11 -0.04 1.49 1.26 1dpuA16 ILE 216 HG13 -0.09 0.07 -0.02 -0.04 1.21 1.13 1dpuA16 ILE 216 HG23 -0.07 -0.01 -0.34 -0.04 0.93 0.47 1dpuA16 ILE 216 HD13 -0.16 -0.05 -0.22 -0.04 0.88 0.41 1dpuA16 LYS 217 H -0.04 0.63 -0.17 -0.55 8.42 8.29 1dpuA16 LYS 217 HA -0.02 -0.06 0.55 -0.75 4.32 4.04 1dpuA16 LYS 217 HB2 -0.02 0.06 0.15 -0.04 1.87 2.02 1dpuA16 LYS 217 HB3 -0.01 0.05 0.02 -0.04 1.79 1.81 1dpuA16 LYS 217 HG2 -0.01 -0.11 -0.09 -0.04 1.46 1.21 1dpuA16 LYS 217 HG3 -0.02 0.06 -0.18 -0.04 1.46 1.28 1dpuA16 LYS 217 HD2 -0.01 -0.05 -0.03 -0.04 1.69 1.55 1dpuA16 LYS 217 HD3 0.01 0.18 0.00 -0.04 1.68 1.83 1dpuA16 LYS 217 HE2 0.02 -0.07 -0.04 -0.04 2.99 2.87 1dpuA16 LYS 217 HE3 -0.01 -0.05 -0.08 -0.04 2.99 2.80 1dpuA16 ALA 218 H -0.02 0.65 0.02 -0.55 8.40 8.50 1dpuA16 ALA 218 HA -0.01 -0.07 0.30 -0.75 4.34 3.80 1dpuA16 ALA 218 HB3 -0.01 -0.02 0.11 -0.04 1.41 1.44 1dpuA16 CYS 219 H -0.02 0.54 -0.15 -0.55 8.50 8.33 1dpuA16 CYS 219 HA -0.01 -0.06 0.24 -0.75 4.58 4.00 1dpuA16 CYS 219 HB2 -0.02 -0.06 0.09 -0.04 2.97 2.93 1dpuA16 CYS 219 HB3 -0.03 0.06 0.10 -0.04 2.97 3.07 1dpuA16 PRO 220 HA 0.01 0.27 0.35 -0.51 4.44 4.56 1dpuA16 PRO 220 HB2 0.01 -0.05 0.21 -0.04 2.28 2.40 1dpuA16 PRO 220 HB3 0.01 0.02 0.16 -0.04 2.02 2.17 1dpuA16 PRO 220 HG2 0.01 -0.04 0.14 -0.04 2.03 2.10 1dpuA16 PRO 220 HG3 0.00 -0.03 0.13 -0.04 2.03 2.09 1dpuA16 PRO 220 HD2 0.00 -0.01 0.11 -0.04 3.68 3.75 1dpuA16 PRO 220 HD3 0.00 0.22 0.23 -0.04 3.65 4.07 1dpuA16 ARG 221 H 0.02 0.66 0.12 -0.55 8.46 8.71 1dpuA16 ARG 221 HA 0.03 0.12 0.78 -0.75 4.34 4.51 1dpuA16 ARG 221 HB2 0.03 0.23 -0.33 -0.04 1.90 1.79 1dpuA16 ARG 221 HB3 0.05 -0.18 -0.17 -0.04 1.80 1.46 1dpuA16 ARG 221 HG2 0.02 0.03 -0.17 -0.04 1.67 1.51 1dpuA16 ARG 221 HG3 0.01 -0.05 -0.51 -0.04 1.67 1.08 1dpuA16 ARG 221 HD2 0.03 -0.10 -0.04 -0.04 3.22 3.07 1dpuA16 ARG 221 HD3 0.02 -0.07 -0.07 -0.04 3.22 3.06 1dpuA16 PRO 222 HA 0.05 0.15 0.56 -0.51 4.44 4.69 1dpuA16 PRO 222 HB2 0.03 0.00 0.02 -0.04 2.28 2.29 1dpuA16 PRO 222 HB3 0.03 0.06 0.11 -0.04 2.02 2.17 1dpuA16 PRO 222 HG2 0.03 -0.07 0.11 -0.04 2.03 2.07 1dpuA16 PRO 222 HG3 0.02 0.06 0.08 -0.04 2.03 2.15 1dpuA16 PRO 222 HD2 0.03 0.11 0.19 -0.04 3.68 3.98 1dpuA16 PRO 222 HD3 0.03 0.18 0.13 -0.04 3.65 3.94 1dpuA16 GLU 223 H 0.07 0.14 -0.11 -0.55 8.60 8.15 1dpuA16 GLU 223 HA 0.21 0.07 0.56 -0.75 4.29 4.38 1dpuA16 GLU 223 HB2 0.10 0.01 0.11 -0.04 2.09 2.27 1dpuA16 GLU 223 HB3 0.29 -0.04 0.05 -0.04 1.99 2.25 1dpuA16 GLU 223 HG2 -0.00 -0.01 0.00 -0.04 2.34 2.29 1dpuA16 GLU 223 HG3 -0.17 -0.02 -0.01 -0.04 2.34 2.09 1dpuA16 GLY 224 H 0.20 0.57 -0.26 -0.55 8.43 8.39 1dpuA16 GLY 224 HA2 0.01 0.21 0.28 -0.51 4.01 4.00 1dpuA16 GLY 224 HA3 -0.04 0.05 0.43 -0.51 4.01 3.95 1dpuA16 LEU 225 H -0.44 0.59 0.14 -0.55 8.37 8.11 1dpuA16 LEU 225 HA -0.12 0.08 0.59 -0.75 4.35 4.14 1dpuA16 LEU 225 HB2 -0.08 0.19 -0.27 -0.04 1.64 1.44 1dpuA16 LEU 225 HB3 -0.07 -0.09 -0.00 -0.04 1.64 1.43 1dpuA16 LEU 225 HG -0.04 -0.06 -0.14 -0.04 1.64 1.37 1dpuA16 LEU 225 HD13 -0.03 0.01 0.05 -0.04 0.93 0.92 1dpuA16 LEU 225 HD23 -0.05 0.02 -0.24 -0.04 0.89 0.58 1dpuA16 ASN 226 H -0.06 0.20 0.09 -0.55 8.53 8.22 1dpuA16 ASN 226 HA 0.02 0.13 0.73 -0.75 4.76 4.89 1dpuA16 ASN 226 HB2 0.09 -0.29 0.05 -0.04 2.88 2.69 1dpuA16 ASN 226 HB3 0.13 0.03 0.13 -0.04 2.79 3.04 1dpuA16 ASN 226 HD21 0.15 -0.02 0.00 -0.04 7.03 7.12 1dpuA16 ASN 226 HD22 0.15 0.08 -0.02 -0.04 7.74 7.92 1dpuA16 PHE 227 H 0.29 0.80 0.39 -0.55 8.34 9.26 1dpuA16 PHE 227 HA 0.12 0.08 0.41 -0.75 4.62 4.48 1dpuA16 PHE 227 HB2 0.26 0.13 0.21 -0.04 3.15 3.71 1dpuA16 PHE 227 HB3 0.10 -0.05 0.15 -0.04 3.06 3.21 1dpuA16 PHE 227 HD2 0.16 0.00 -0.18 -0.04 7.28 7.23 1dpuA16 PHE 227 HE2 0.02 -0.01 -0.06 -0.04 7.38 7.30 1dpuA16 PHE 227 HZ 0.00 0.10 -0.05 -0.04 7.32 7.33 1dpuA16 GLN 228 H 0.23 0.13 -0.15 -0.55 8.47 8.13 1dpuA16 GLN 228 HA 0.19 0.07 0.35 -0.75 4.36 4.22 1dpuA16 GLN 228 HB2 0.09 -0.02 0.04 -0.04 2.15 2.22 1dpuA16 GLN 228 HB3 0.07 0.08 -0.02 -0.04 2.02 2.11 1dpuA16 GLN 228 HG2 0.06 0.03 0.02 -0.04 2.40 2.47 1dpuA16 GLN 228 HG3 0.09 -0.05 0.06 -0.04 2.39 2.44 1dpuA16 GLN 228 HE21 0.00 -0.02 -0.00 -0.04 6.97 6.91 1dpuA16 GLN 228 HE22 0.01 0.04 -0.01 -0.04 7.69 7.69 1dpuA16 ASP 229 H 0.08 0.05 -0.31 -0.55 8.40 7.67 1dpuA16 ASP 229 HA 0.03 0.06 0.39 -0.75 4.63 4.36 1dpuA16 ASP 229 HB2 0.01 0.08 0.12 -0.04 2.71 2.89 1dpuA16 ASP 229 HB3 0.01 0.08 0.00 -0.04 2.70 2.75 1dpuA16 LEU 230 H 0.02 0.53 -0.23 -0.55 8.37 8.14 1dpuA16 LEU 230 HA -0.06 0.04 0.38 -0.75 4.35 3.96 1dpuA16 LEU 230 HB2 -0.11 0.08 0.04 -0.04 1.64 1.62 1dpuA16 LEU 230 HB3 -0.26 0.03 0.13 -0.04 1.64 1.50 1dpuA16 LEU 230 HG -0.32 -0.04 -0.04 -0.04 1.64 1.20 1dpuA16 LEU 230 HD13 -0.15 -0.02 -0.10 -0.04 0.93 0.62 1dpuA16 LEU 230 HD23 -0.11 0.02 -0.04 -0.04 0.89 0.72 1dpuA16 LYS 231 H 0.03 0.69 -0.03 -0.55 8.42 8.56 1dpuA16 LYS 231 HA -0.04 0.04 0.16 -0.75 4.32 3.73 1dpuA16 LYS 231 HB2 0.10 -0.01 -0.03 -0.04 1.87 1.89 1dpuA16 LYS 231 HB3 0.21 -0.00 0.05 -0.04 1.79 2.01 1dpuA16 LYS 231 HG2 0.19 -0.11 -0.04 -0.04 1.46 1.46 1dpuA16 LYS 231 HG3 0.12 0.15 0.06 -0.04 1.46 1.75 1dpuA16 LYS 231 HD2 0.05 0.08 -0.52 -0.04 1.69 1.26 1dpuA16 LYS 231 HD3 0.07 -0.07 -0.11 -0.04 1.68 1.53 1dpuA16 LYS 231 HE2 0.06 -0.07 -0.05 -0.04 2.99 2.89 1dpuA16 LYS 231 HE3 0.05 0.03 -0.07 -0.04 2.99 2.97 1dpuA16 ASN 232 H 0.04 0.58 -0.24 -0.55 8.53 8.37 1dpuA16 ASN 232 HA 0.03 0.00 0.37 -0.75 4.76 4.41 1dpuA16 ASN 232 HB2 0.03 0.07 0.10 -0.04 2.88 3.04 1dpuA16 ASN 232 HB3 0.02 -0.03 -0.02 -0.04 2.79 2.72 1dpuA16 ASN 232 HD21 0.06 0.42 -0.02 -0.04 7.03 7.45 1dpuA16 ASN 232 HD22 0.04 -0.10 -0.03 -0.04 7.74 7.61 1dpuA16 GLN 233 H 0.01 0.50 -0.29 -0.55 8.47 8.13 1dpuA16 GLN 233 HA 0.02 0.04 0.71 -0.75 4.36 4.37 1dpuA16 GLN 233 HB2 -0.01 0.12 0.23 -0.04 2.15 2.45 1dpuA16 GLN 233 HB3 0.01 -0.09 0.04 -0.04 2.02 1.94 1dpuA16 GLN 233 HG2 0.01 -0.06 0.04 -0.04 2.40 2.35 1dpuA16 GLN 233 HG3 0.01 0.03 0.04 -0.04 2.39 2.43 1dpuA16 GLN 233 HE21 -0.01 0.40 -0.36 -0.04 6.97 6.95 1dpuA16 GLN 233 HE22 -0.02 -0.04 -0.16 -0.04 7.69 7.43 1dpuA16 LEU 234 H -0.02 0.73 0.04 -0.55 8.37 8.57 1dpuA16 LEU 234 HA 0.11 0.04 0.40 -0.75 4.35 4.14 1dpuA16 LEU 234 HB2 -0.14 0.03 0.12 -0.04 1.64 1.61 1dpuA16 LEU 234 HB3 -0.28 -0.13 0.10 -0.04 1.64 1.29 1dpuA16 LEU 234 HG -0.05 0.16 0.03 -0.04 1.64 1.74 1dpuA16 LEU 234 HD13 -0.08 -0.02 -0.12 -0.04 0.93 0.67 1dpuA16 LEU 234 HD23 0.08 -0.00 -0.16 -0.04 0.89 0.77 1dpuA16 LYS 235 H 0.05 0.62 -0.32 -0.55 8.42 8.22 1dpuA16 LYS 235 HA 0.01 0.13 0.28 -0.75 4.32 3.98 1dpuA16 LYS 235 HB2 0.07 -0.06 0.10 -0.04 1.87 1.94 1dpuA16 LYS 235 HB3 0.04 -0.07 -0.01 -0.04 1.79 1.71 1dpuA16 LYS 235 HG2 0.03 0.34 0.03 -0.04 1.46 1.82 1dpuA16 LYS 235 HG3 0.03 -0.07 0.07 -0.04 1.46 1.44 1dpuA16 LYS 235 HD2 0.02 -0.09 0.03 -0.04 1.69 1.61 1dpuA16 LYS 235 HD3 0.02 0.05 0.01 -0.04 1.68 1.72 1dpuA16 LYS 235 HE2 0.02 -0.04 0.04 -0.04 2.99 2.97 1dpuA16 LYS 235 HE3 0.02 -0.09 0.02 -0.04 2.99 2.89 1dpuA16 HIS 236 H 0.21 0.07 -0.37 -0.55 8.41 7.77 1dpuA16 HIS 236 HA -0.00 0.06 0.35 -0.75 4.63 4.28 1dpuA16 HIS 236 HB2 -0.01 -0.03 0.06 -0.04 3.26 3.24 1dpuA16 HIS 236 HB3 -0.01 0.01 0.05 -0.04 3.20 3.21 1dpuA16 HIS 236 HD2 -0.02 -0.04 -0.14 -0.04 6.97 6.72 1dpuA16 HIS 236 HE1 -0.03 0.02 -0.05 -0.04 7.75 7.65 1dpuA16 MET 237 H -0.39 0.68 -0.26 -0.55 8.47 7.96 1dpuA16 MET 237 HA -0.16 0.02 0.77 -0.75 4.52 4.40 1dpuA16 MET 237 HB2 -0.30 0.17 0.08 -0.04 2.15 2.06 1dpuA16 MET 237 HB3 -0.17 -0.11 -0.02 -0.04 2.03 1.68 1dpuA16 MET 237 HG2 -1.16 -0.00 -0.09 -0.04 2.63 1.34 1dpuA16 MET 237 HG3 -0.28 -0.05 -0.03 -0.04 2.56 2.16 1dpuA16 MET 237 HE3 -0.07 -0.03 0.03 -0.04 2.10 1.99 1dpuA16 SER 238 H -0.05 0.05 0.16 -0.55 8.46 8.07 1dpuA16 SER 238 HA -0.00 0.25 0.47 -0.75 4.49 4.45 1dpuA16 SER 238 HB2 0.01 -0.01 0.14 -0.04 3.95 4.05 1dpuA16 SER 238 HB3 -0.00 0.17 0.14 -0.04 3.93 4.19 1dpuA16 VAL 239 H 0.04 0.22 0.16 -0.55 8.24 8.12 1dpuA16 VAL 239 HA 0.23 0.13 0.42 -0.75 4.13 4.16 1dpuA16 VAL 239 HB 0.05 -0.04 0.11 -0.04 2.12 2.20 1dpuA16 VAL 239 HG13 0.03 0.01 -0.06 -0.04 0.97 0.91 1dpuA16 VAL 239 HG23 0.07 0.04 0.07 -0.04 0.95 1.08 1dpuA16 SER 240 H 0.05 0.12 -0.14 -0.55 8.46 7.94 1dpuA16 SER 240 HA 0.06 0.10 0.38 -0.75 4.49 4.28 1dpuA16 SER 240 HB2 0.02 -0.03 0.06 -0.04 3.95 3.95 1dpuA16 SER 240 HB3 0.02 0.08 0.04 -0.04 3.93 4.03 1dpuA16 SER 241 H 0.01 0.05 -0.24 -0.55 8.46 7.73 1dpuA16 SER 241 HA -0.01 0.04 0.35 -0.75 4.49 4.11 1dpuA16 SER 241 HB2 -0.06 0.16 0.07 -0.04 3.95 4.08 1dpuA16 SER 241 HB3 -0.05 -0.01 0.04 -0.04 3.93 3.86 1dpuA16 ILE 242 H -0.00 0.67 -0.23 -0.55 8.25 8.14 1dpuA16 ILE 242 HA -0.16 -0.01 0.41 -0.75 4.18 3.66 1dpuA16 ILE 242 HB -0.04 0.08 0.08 -0.04 1.89 1.97 1dpuA16 ILE 242 HG12 -0.10 0.12 -0.18 -0.04 1.49 1.30 1dpuA16 ILE 242 HG13 -0.14 0.04 -0.14 -0.04 1.21 0.93 1dpuA16 ILE 242 HG23 -0.86 -0.01 -0.08 -0.04 0.93 -0.07 1dpuA16 ILE 242 HD13 -0.20 -0.01 -0.09 -0.04 0.88 0.54 1dpuA16 LYS 243 H 0.17 0.64 -0.16 -0.55 8.42 8.52 1dpuA16 LYS 243 HA 0.29 0.02 0.42 -0.75 4.32 4.29 1dpuA16 LYS 243 HB2 0.27 0.01 0.06 -0.04 1.87 2.18 1dpuA16 LYS 243 HB3 0.12 0.08 0.18 -0.04 1.79 2.13 1dpuA16 LYS 243 HG2 0.08 -0.02 -0.03 -0.04 1.46 1.45 1dpuA16 LYS 243 HG3 0.10 -0.00 -0.16 -0.04 1.46 1.36 1dpuA16 LYS 243 HD2 0.18 -0.01 -0.01 -0.04 1.69 1.80 1dpuA16 LYS 243 HD3 0.08 0.01 -0.03 -0.04 1.68 1.71 1dpuA16 LYS 243 HE2 0.24 -0.04 0.09 -0.04 2.99 3.23 1dpuA16 LYS 243 HE3 0.23 0.02 -0.03 -0.04 2.99 3.17 1dpuA16 GLN 244 H 0.05 0.68 -0.04 -0.55 8.47 8.62 1dpuA16 GLN 244 HA 0.05 0.03 0.46 -0.75 4.36 4.14 1dpuA16 GLN 244 HB2 0.00 0.10 0.18 -0.04 2.15 2.39 1dpuA16 GLN 244 HB3 0.02 -0.04 0.02 -0.04 2.02 1.98 1dpuA16 GLN 244 HG2 0.03 -0.01 0.02 -0.04 2.40 2.39 1dpuA16 GLN 244 HG3 0.04 0.06 0.05 -0.04 2.39 2.49 1dpuA16 GLN 244 HE21 0.00 0.01 -0.02 -0.04 6.97 6.92 1dpuA16 GLN 244 HE22 -0.00 -0.03 -0.04 -0.04 7.69 7.57 1dpuA16 ALA 245 H -0.03 0.68 -0.13 -0.55 8.40 8.38 1dpuA16 ALA 245 HA 0.02 -0.04 0.40 -0.75 4.34 3.97 1dpuA16 ALA 245 HB3 -0.10 0.01 0.04 -0.04 1.41 1.32 1dpuA16 VAL 246 H -0.13 0.74 -0.10 -0.55 8.24 8.20 1dpuA16 VAL 246 HA -0.33 -0.01 0.34 -0.75 4.13 3.37 1dpuA16 VAL 246 HB -0.07 0.10 0.22 -0.04 2.12 2.33 1dpuA16 VAL 246 HG13 -0.15 -0.01 -0.15 -0.04 0.97 0.61 1dpuA16 VAL 246 HG23 -0.72 -0.02 -0.02 -0.04 0.95 0.14 1dpuA16 ASP 247 H 0.02 0.68 -0.17 -0.55 8.40 8.39 1dpuA16 ASP 247 HA 0.04 0.00 0.38 -0.75 4.63 4.29 1dpuA16 ASP 247 HB2 0.06 -0.00 0.12 -0.04 2.71 2.85 1dpuA16 ASP 247 HB3 0.07 0.09 0.22 -0.04 2.70 3.04 1dpuA16 PHE 248 H 0.16 0.70 -0.05 -0.55 8.34 8.60 1dpuA16 PHE 248 HA 0.01 -0.00 0.40 -0.75 4.62 4.27 1dpuA16 PHE 248 HB2 -0.00 -0.01 0.13 -0.04 3.15 3.22 1dpuA16 PHE 248 HB3 -0.01 0.08 0.22 -0.04 3.06 3.31 1dpuA16 PHE 248 HD2 0.03 0.01 -0.06 -0.04 7.28 7.22 1dpuA16 PHE 248 HE2 0.07 0.02 -0.03 -0.04 7.38 7.39 1dpuA16 PHE 248 HZ 0.08 0.05 -0.00 -0.04 7.32 7.40 1dpuA16 LEU 249 H 0.17 0.78 -0.02 -0.55 8.37 8.74 1dpuA16 LEU 249 HA 0.16 -0.03 0.26 -0.75 4.35 3.98 1dpuA16 LEU 249 HB2 -0.04 0.12 0.02 -0.04 1.64 1.70 1dpuA16 LEU 249 HB3 0.06 -0.07 -0.08 -0.04 1.64 1.51 1dpuA16 LEU 249 HG 0.24 0.04 0.05 -0.04 1.64 1.92 1dpuA16 LEU 249 HD13 -0.06 -0.00 -0.15 -0.04 0.93 0.67 1dpuA16 LEU 249 HD23 0.18 -0.01 -0.08 -0.04 0.89 0.93 1dpuA16 SER 250 H -0.03 0.58 -0.33 -0.55 8.46 8.13 1dpuA16 SER 250 HA 0.04 0.33 0.64 -0.75 4.49 4.74 1dpuA16 SER 250 HB2 0.03 0.07 0.18 -0.04 3.95 4.18 1dpuA16 SER 250 HB3 0.09 -0.08 0.04 -0.04 3.93 3.94 1dpuA16 ASN 251 H -0.09 0.69 0.09 -0.55 8.53 8.67 1dpuA16 ASN 251 HA -0.07 -0.00 0.44 -0.75 4.76 4.37 1dpuA16 ASN 251 HB2 -0.18 0.08 0.22 -0.04 2.88 2.96 1dpuA16 ASN 251 HB3 -0.13 -0.06 0.05 -0.04 2.79 2.60 1dpuA16 ASN 251 HD21 -0.02 0.57 0.14 -0.04 7.03 7.68 1dpuA16 ASN 251 HD22 0.01 -0.11 0.02 -0.04 7.74 7.62 1dpuA16 GLU 252 H -0.36 0.63 -0.17 -0.55 8.60 8.16 1dpuA16 GLU 252 HA -0.29 0.12 0.73 -0.75 4.29 4.09 1dpuA16 GLU 252 HB2 -0.55 -0.01 0.05 -0.04 2.09 1.53 1dpuA16 GLU 252 HB3 -0.48 -0.04 0.19 -0.04 1.99 1.61 1dpuA16 GLU 252 HG2 -0.97 0.10 0.00 -0.04 2.34 1.43 1dpuA16 GLU 252 HG3 -0.76 -0.08 -0.00 -0.04 2.34 1.46 1dpuA16 GLY 253 H -0.16 0.53 -0.57 -0.55 8.43 7.69 1dpuA16 GLY 253 HA2 -0.03 0.09 0.40 -0.51 4.01 3.96 1dpuA16 GLY 253 HA3 -0.12 -0.04 0.14 -0.51 4.01 3.48 1dpuA16 HIS 254 H -0.49 0.38 -0.47 -0.55 8.41 7.29 1dpuA16 HIS 254 HA 0.02 -0.07 0.37 -0.75 4.63 4.21 1dpuA16 HIS 254 HB2 0.00 -0.04 0.08 -0.04 3.26 3.27 1dpuA16 HIS 254 HB3 0.02 -0.10 0.02 -0.04 3.20 3.10 1dpuA16 HIS 254 HD2 0.02 -0.10 -0.04 -0.04 6.97 6.80 1dpuA16 HIS 254 HE1 0.03 -0.04 0.03 -0.04 7.75 7.74 1dpuA16 ILE 255 H 0.07 0.54 -0.40 -0.55 8.25 7.91 1dpuA16 ILE 255 HA -0.04 0.14 0.87 -0.75 4.18 4.39 1dpuA16 ILE 255 HB -0.01 0.05 -0.01 -0.04 1.89 1.88 1dpuA16 ILE 255 HG12 -0.05 -0.09 -0.43 -0.04 1.49 0.88 1dpuA16 ILE 255 HG13 0.05 0.02 -0.47 -0.04 1.21 0.77 1dpuA16 ILE 255 HG23 -0.05 -0.03 -0.26 -0.04 0.93 0.56 1dpuA16 ILE 255 HD13 -0.57 -0.03 -0.15 -0.04 0.88 0.09 1dpuA16 TYR 256 H -0.24 0.75 0.39 -0.55 8.29 8.64 1dpuA16 TYR 256 HA 0.15 0.07 0.65 -0.75 4.56 4.67 1dpuA16 TYR 256 HB2 0.06 0.03 0.12 -0.04 3.06 3.23 1dpuA16 TYR 256 HB3 0.05 0.09 0.03 -0.04 2.98 3.11 1dpuA16 TYR 256 HD2 0.05 0.13 -0.31 -0.04 7.15 6.97 1dpuA16 TYR 256 HE2 0.04 0.00 -0.29 -0.04 6.85 6.56 1dpuA16 SER 257 H 0.25 0.12 0.17 -0.55 8.46 8.46 1dpuA16 SER 257 HA -0.25 0.18 0.71 -0.75 4.49 4.37 1dpuA16 SER 257 HB2 -0.14 -0.02 0.07 -0.04 3.95 3.83 1dpuA16 SER 257 HB3 -0.32 0.10 0.11 -0.04 3.93 3.77 1dpuA16 THR 258 H -0.06 0.44 0.19 -0.55 8.28 8.31 1dpuA16 THR 258 HA 0.07 0.17 0.76 -0.75 4.39 4.64 1dpuA16 THR 258 HB 0.08 0.01 0.06 -0.04 4.32 4.42 1dpuA16 THR 258 HG23 0.31 0.05 -0.26 -0.04 1.22 1.27 1dpuA16 VAL 259 H -0.12 0.18 0.13 -0.55 8.24 7.89 1dpuA16 VAL 259 HA -0.08 0.11 0.32 -0.75 4.13 3.72 1dpuA16 VAL 259 HB -0.18 0.01 0.06 -0.04 2.12 1.98 1dpuA16 VAL 259 HG13 -0.16 0.02 0.01 -0.04 0.97 0.80 1dpuA16 VAL 259 HG23 -0.68 -0.01 -0.03 -0.04 0.95 0.19 1dpuA16 ASP 260 H -0.09 0.22 -0.13 -0.55 8.40 7.85 1dpuA16 ASP 260 HA -0.05 0.19 0.46 -0.75 4.63 4.48 1dpuA16 ASP 260 HB2 -0.05 0.16 -0.06 -0.04 2.71 2.72 1dpuA16 ASP 260 HB3 -0.02 -0.06 -0.10 -0.04 2.70 2.48 1dpuA16 ASP 261 H -0.03 0.21 0.08 -0.55 8.40 8.11 1dpuA16 ASP 261 HA -0.05 0.13 0.38 -0.75 4.63 4.34 1dpuA16 ASP 261 HB2 0.00 -0.06 0.09 -0.04 2.71 2.70 1dpuA16 ASP 261 HB3 0.04 0.05 0.02 -0.04 2.70 2.77 1dpuA16 ASP 262 H -0.03 0.05 -0.31 -0.55 8.40 7.56 1dpuA16 ASP 262 HA 0.15 0.21 0.58 -0.75 4.63 4.82 1dpuA16 ASP 262 HB2 0.04 0.00 0.07 -0.04 2.71 2.79 1dpuA16 ASP 262 HB3 0.19 -0.09 0.20 -0.04 2.70 2.96 1dpuA16 HIS 263 H -0.34 0.60 -0.49 -0.55 8.41 7.63 1dpuA16 HIS 263 HA -0.10 0.09 0.80 -0.75 4.63 4.66 1dpuA16 HIS 263 HB2 -0.06 -0.04 -0.05 -0.04 3.26 3.08 1dpuA16 HIS 263 HB3 -0.12 -0.15 0.12 -0.04 3.20 3.01 1dpuA16 HIS 263 HD2 -0.00 -0.04 -0.14 -0.04 6.97 6.74 1dpuA16 HIS 263 HE1 -0.01 0.10 -0.06 -0.04 7.75 7.75 1dpuA16 PHE 264 H -0.20 0.65 0.23 -0.55 8.34 8.48 1dpuA16 PHE 264 HA -0.02 0.27 0.76 -0.75 4.62 4.87 1dpuA16 PHE 264 HB2 -0.14 0.00 -0.02 -0.04 3.15 2.96 1dpuA16 PHE 264 HB3 -0.13 0.08 -0.02 -0.04 3.06 2.96 1dpuA16 PHE 264 HD2 -0.02 0.04 -0.34 -0.04 7.28 6.93 1dpuA16 PHE 264 HE2 0.17 -0.05 -0.10 -0.04 7.38 7.36 1dpuA16 PHE 264 HZ 0.15 -0.01 -0.01 -0.04 7.32 7.40 1dpuA16 LYS 265 H -0.22 0.77 0.44 -0.55 8.42 8.85 1dpuA16 LYS 265 HA -0.16 0.16 0.53 -0.75 4.32 4.10 1dpuA16 LYS 265 HB2 -0.55 0.01 0.02 -0.04 1.87 1.30 1dpuA16 LYS 265 HB3 -0.13 0.08 0.21 -0.04 1.79 1.90 1dpuA16 LYS 265 HG2 0.00 0.05 0.07 -0.04 1.46 1.55 1dpuA16 LYS 265 HG3 0.08 -0.12 -0.31 -0.04 1.46 1.07 1dpuA16 LYS 265 HD2 0.18 -0.01 0.10 -0.04 1.69 1.91 1dpuA16 LYS 265 HD3 0.19 -0.03 0.02 -0.04 1.68 1.83 1dpuA16 LYS 265 HE2 0.07 0.01 0.11 -0.04 2.99 3.14 1dpuA16 LYS 265 HE3 0.06 0.04 0.18 -0.04 2.99 3.23 1dpuA16 SER 266 H -0.17 0.24 0.13 -0.55 8.46 8.12 1dpuA16 SER 266 HA -0.15 0.24 0.97 -0.75 4.49 4.80 1dpuA16 SER 266 HB2 -0.05 -0.00 -0.14 -0.04 3.95 3.72 1dpuA16 SER 266 HB3 -0.03 0.05 -0.26 -0.04 3.93 3.65 1dpuA16 THR 267 H 0.10 0.50 0.19 -0.55 8.28 8.52 1dpuA16 THR 267 HA 0.29 0.05 0.43 -0.75 4.39 4.41 1dpuA16 THR 267 HB 0.10 -0.03 0.01 -0.04 4.32 4.36 1dpuA16 THR 267 HG23 0.14 0.03 -0.05 -0.04 1.22 1.30 1dpuA16 ASP 268 H 0.06 0.05 -0.41 -0.55 8.40 7.55 1dpuA16 ASP 268 HA 0.05 0.22 0.70 -0.75 4.63 4.85 1dpuA16 ASP 268 HB2 0.04 -0.05 0.06 -0.04 2.71 2.72 1dpuA16 ASP 268 HB3 0.03 0.02 0.08 -0.04 2.70 2.79 1dpuA16 ALA 269 H 0.06 0.40 -0.31 -0.55 8.40 8.00 1dpuA16 ALA 269 HA -0.00 0.04 0.69 -0.75 4.34 4.31 1dpuA16 ALA 269 HB3 0.02 -0.02 0.16 -0.04 1.41 1.54 1dpuA16 GLU 270 H 0.00 0.69 0.23 -0.55 8.60 8.98 1dpuA16 GLU 270 HA 0.02 0.09 0.56 -0.75 4.29 4.21 1dpuA16 GLU 270 HB2 0.00 0.16 0.02 -0.04 2.09 2.23 1dpuA16 GLU 270 HB3 0.01 -0.09 0.04 -0.04 1.99 1.90 1dpuA16 GLU 270 HG2 0.01 0.14 -0.14 -0.04 2.34 2.31 1dpuA16 GLU 270 HG3 0.00 -0.10 -0.08 -0.04 2.34 2.13