============================================================================= 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 -3.130 -5.769 -1.168 -99.200 -91.000 HIS 35 0.900 2.351 3.550 7.120 -99.200 -91.000 PHE 47 1.000 -6.789 7.628 -5.716 -99.200 -91.000 HIS 53 0.900 -2.233 7.611 -11.398 -99.200 -91.000 TYR 55 0.840 0.938 -2.167 -15.357 -99.200 -91.000 HIS 62 0.900 3.947 -11.136 -8.000 -99.200 -91.000 PHE 63 1.000 -2.016 -4.764 -7.805 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dpuA17 ALA 202 H 0.01 0.16 0.01 -0.55 8.40 8.04 1dpuA17 ALA 202 HA 0.01 -0.01 0.15 -0.75 4.34 3.74 1dpuA17 ALA 202 HB3 0.01 0.00 0.09 -0.04 1.41 1.47 1dpuA17 ASN 203 H 0.01 0.19 0.05 -0.55 8.53 8.24 1dpuA17 ASN 203 HA 0.02 0.03 0.36 -0.75 4.76 4.42 1dpuA17 ASN 203 HB2 0.01 -0.06 -0.12 -0.04 2.88 2.66 1dpuA17 ASN 203 HB3 0.01 0.20 -0.04 -0.04 2.79 2.92 1dpuA17 ASN 203 HD21 0.02 0.61 -0.07 -0.04 7.03 7.55 1dpuA17 ASN 203 HD22 0.02 -0.07 -0.06 -0.04 7.74 7.59 1dpuA17 GLY 204 H 0.04 0.53 -0.60 -0.55 8.43 7.85 1dpuA17 GLY 204 HA2 0.06 -0.01 0.28 -0.51 4.01 3.83 1dpuA17 GLY 204 HA3 0.07 0.09 0.38 -0.51 4.01 4.04 1dpuA17 LEU 205 H 0.09 0.57 -0.15 -0.55 8.37 8.33 1dpuA17 LEU 205 HA 0.30 0.10 0.69 -0.75 4.35 4.68 1dpuA17 LEU 205 HB2 0.10 -0.01 -0.07 -0.04 1.64 1.62 1dpuA17 LEU 205 HB3 0.26 -0.07 -0.01 -0.04 1.64 1.78 1dpuA17 LEU 205 HG 0.12 0.08 0.07 -0.04 1.64 1.87 1dpuA17 LEU 205 HD13 0.08 0.00 -0.05 -0.04 0.93 0.93 1dpuA17 LEU 205 HD23 0.37 0.01 -0.12 -0.04 0.89 1.12 1dpuA17 THR 206 H -0.17 0.11 0.12 -0.55 8.28 7.79 1dpuA17 THR 206 HA -0.05 0.21 0.64 -0.75 4.39 4.45 1dpuA17 THR 206 HB -0.19 -0.14 0.04 -0.04 4.32 3.99 1dpuA17 THR 206 HG23 -0.07 0.02 0.06 -0.04 1.22 1.19 1dpuA17 VAL 207 H -0.04 0.24 0.13 -0.55 8.24 8.02 1dpuA17 VAL 207 HA -0.02 0.13 0.23 -0.75 4.13 3.71 1dpuA17 VAL 207 HB -0.02 -0.04 0.11 -0.04 2.12 2.12 1dpuA17 VAL 207 HG13 -0.01 0.03 -0.09 -0.04 0.97 0.86 1dpuA17 VAL 207 HG23 -0.02 0.03 0.06 -0.04 0.95 0.99 1dpuA17 ALA 208 H -0.06 0.10 -0.20 -0.55 8.40 7.69 1dpuA17 ALA 208 HA -0.02 0.10 0.39 -0.75 4.34 4.06 1dpuA17 ALA 208 HB3 -0.08 0.02 0.04 -0.04 1.41 1.35 1dpuA17 GLN 209 H -0.15 0.13 -0.11 -0.55 8.47 7.79 1dpuA17 GLN 209 HA -0.08 0.03 0.48 -0.75 4.36 4.04 1dpuA17 GLN 209 HB2 -0.15 0.04 0.08 -0.04 2.15 2.08 1dpuA17 GLN 209 HB3 0.08 0.06 0.08 -0.04 2.02 2.20 1dpuA17 GLN 209 HG2 -0.56 0.07 0.08 -0.04 2.40 1.96 1dpuA17 GLN 209 HG3 -0.23 -0.06 0.05 -0.04 2.39 2.11 1dpuA17 GLN 209 HE21 -2.69 0.09 0.07 -0.04 6.97 4.39 1dpuA17 GLN 209 HE22 -0.74 -0.02 0.09 -0.04 7.69 6.99 1dpuA17 ASN 210 H -0.03 0.56 -0.30 -0.55 8.53 8.22 1dpuA17 ASN 210 HA 0.03 0.04 0.33 -0.75 4.76 4.40 1dpuA17 ASN 210 HB2 0.01 0.02 -0.24 -0.04 2.88 2.62 1dpuA17 ASN 210 HB3 -0.00 0.07 -0.04 -0.04 2.79 2.78 1dpuA17 ASN 210 HD21 -0.00 -0.01 -0.15 -0.04 7.03 6.82 1dpuA17 ASN 210 HD22 -0.00 0.03 -0.03 -0.04 7.74 7.70 1dpuA17 GLN 211 H -0.02 0.63 -0.14 -0.55 8.47 8.39 1dpuA17 GLN 211 HA -0.00 0.02 0.46 -0.75 4.36 4.08 1dpuA17 GLN 211 HB2 -0.00 0.10 0.26 -0.04 2.15 2.46 1dpuA17 GLN 211 HB3 0.01 -0.03 -0.02 -0.04 2.02 1.94 1dpuA17 GLN 211 HG2 0.03 -0.00 0.01 -0.04 2.40 2.39 1dpuA17 GLN 211 HG3 0.01 0.03 0.00 -0.04 2.39 2.39 1dpuA17 GLN 211 HE21 0.17 0.02 -0.05 -0.04 6.97 7.07 1dpuA17 GLN 211 HE22 0.69 -0.03 -0.05 -0.04 7.69 8.25 1dpuA17 VAL 212 H -0.05 0.64 -0.02 -0.55 8.24 8.25 1dpuA17 VAL 212 HA -0.08 -0.00 0.36 -0.75 4.13 3.65 1dpuA17 VAL 212 HB -0.08 0.06 0.19 -0.04 2.12 2.24 1dpuA17 VAL 212 HG13 -0.18 -0.01 -0.14 -0.04 0.97 0.60 1dpuA17 VAL 212 HG23 -0.15 0.01 0.01 -0.04 0.95 0.77 1dpuA17 LEU 213 H -0.02 0.71 -0.11 -0.55 8.37 8.41 1dpuA17 LEU 213 HA -0.01 -0.01 0.33 -0.75 4.35 3.92 1dpuA17 LEU 213 HB2 0.06 -0.05 0.05 -0.04 1.64 1.66 1dpuA17 LEU 213 HB3 0.02 0.11 0.15 -0.04 1.64 1.87 1dpuA17 LEU 213 HG -0.01 0.04 -0.22 -0.04 1.64 1.40 1dpuA17 LEU 213 HD13 0.03 -0.03 -0.04 -0.04 0.93 0.85 1dpuA17 LEU 213 HD23 -0.04 -0.02 -0.03 -0.04 0.89 0.76 1dpuA17 ASN 214 H -0.01 0.68 -0.14 -0.55 8.53 8.51 1dpuA17 ASN 214 HA -0.01 -0.01 0.35 -0.75 4.76 4.34 1dpuA17 ASN 214 HB2 -0.01 0.09 0.27 -0.04 2.88 3.19 1dpuA17 ASN 214 HB3 -0.00 -0.06 -0.01 -0.04 2.79 2.67 1dpuA17 ASN 214 HD21 -0.01 0.00 0.03 -0.04 7.03 7.02 1dpuA17 ASN 214 HD22 -0.01 -0.03 -0.01 -0.04 7.74 7.65 1dpuA17 LEU 215 H -0.02 0.69 -0.11 -0.55 8.37 8.38 1dpuA17 LEU 215 HA -0.01 -0.01 0.48 -0.75 4.35 4.06 1dpuA17 LEU 215 HB2 -0.04 0.12 0.18 -0.04 1.64 1.87 1dpuA17 LEU 215 HB3 -0.02 -0.07 -0.01 -0.04 1.64 1.49 1dpuA17 LEU 215 HG -0.02 -0.05 -0.00 -0.04 1.64 1.53 1dpuA17 LEU 215 HD13 -0.00 -0.01 0.00 -0.04 0.93 0.88 1dpuA17 LEU 215 HD23 -0.00 0.01 -0.04 -0.04 0.89 0.83 1dpuA17 ILE 216 H -0.02 0.63 -0.06 -0.55 8.25 8.24 1dpuA17 ILE 216 HA -0.00 -0.08 0.42 -0.75 4.18 3.76 1dpuA17 ILE 216 HB -0.01 0.11 0.11 -0.04 1.89 2.05 1dpuA17 ILE 216 HG12 0.00 -0.06 -0.03 -0.04 1.49 1.36 1dpuA17 ILE 216 HG13 -0.04 0.07 0.01 -0.04 1.21 1.21 1dpuA17 ILE 216 HG23 -0.00 -0.00 -0.20 -0.04 0.93 0.69 1dpuA17 ILE 216 HD13 -0.07 -0.05 -0.19 -0.04 0.88 0.53 1dpuA17 LYS 217 H -0.01 0.61 -0.12 -0.55 8.42 8.35 1dpuA17 LYS 217 HA 0.00 0.08 0.43 -0.75 4.32 4.08 1dpuA17 LYS 217 HB2 -0.00 0.01 0.08 -0.04 1.87 1.92 1dpuA17 LYS 217 HB3 0.00 0.02 -0.05 -0.04 1.79 1.72 1dpuA17 LYS 217 HG2 0.00 -0.03 -0.06 -0.04 1.46 1.34 1dpuA17 LYS 217 HG3 -0.01 0.05 -0.21 -0.04 1.46 1.25 1dpuA17 LYS 217 HD2 -0.01 0.00 -0.24 -0.04 1.69 1.41 1dpuA17 LYS 217 HD3 -0.02 -0.10 -0.10 -0.04 1.68 1.41 1dpuA17 LYS 217 HE2 -0.02 -0.06 -0.10 -0.04 2.99 2.77 1dpuA17 LYS 217 HE3 -0.01 0.06 -0.07 -0.04 2.99 2.94 1dpuA17 ALA 218 H -0.00 0.60 -0.03 -0.55 8.40 8.42 1dpuA17 ALA 218 HA 0.00 -0.03 0.38 -0.75 4.34 3.94 1dpuA17 ALA 218 HB3 0.00 -0.04 0.10 -0.04 1.41 1.43 1dpuA17 CYS 219 H 0.00 0.51 -0.20 -0.55 8.50 8.27 1dpuA17 CYS 219 HA 0.01 -0.05 0.50 -0.75 4.58 4.28 1dpuA17 CYS 219 HB2 0.01 -0.05 0.12 -0.04 2.97 3.00 1dpuA17 CYS 219 HB3 0.01 0.25 0.14 -0.04 2.97 3.32 1dpuA17 PRO 220 HA 0.01 0.14 0.38 -0.51 4.44 4.46 1dpuA17 PRO 220 HB2 0.02 -0.08 -0.01 -0.04 2.28 2.16 1dpuA17 PRO 220 HB3 0.01 0.01 0.09 -0.04 2.02 2.09 1dpuA17 PRO 220 HG2 0.01 -0.05 0.10 -0.04 2.03 2.05 1dpuA17 PRO 220 HG3 0.01 0.09 0.13 -0.04 2.03 2.21 1dpuA17 PRO 220 HD2 0.01 -0.04 0.24 -0.04 3.68 3.86 1dpuA17 PRO 220 HD3 0.01 0.24 0.31 -0.04 3.65 4.17 1dpuA17 ARG 221 H 0.02 -0.05 -0.59 -0.55 8.46 7.29 1dpuA17 ARG 221 HA 0.03 -0.13 0.13 -0.75 4.34 3.62 1dpuA17 ARG 221 HB2 0.02 0.21 -0.30 -0.04 1.90 1.79 1dpuA17 ARG 221 HB3 0.02 -0.06 0.06 -0.04 1.80 1.77 1dpuA17 ARG 221 HG2 0.01 -0.23 0.05 -0.04 1.67 1.45 1dpuA17 ARG 221 HG3 0.01 0.23 -0.06 -0.04 1.67 1.81 1dpuA17 ARG 221 HD2 0.00 -0.10 0.07 -0.04 3.22 3.15 1dpuA17 ARG 221 HD3 -0.01 -0.13 0.04 -0.04 3.22 3.08 1dpuA17 PRO 222 HA 0.02 0.19 0.58 -0.51 4.44 4.72 1dpuA17 PRO 222 HB2 0.02 -0.00 0.08 -0.04 2.28 2.34 1dpuA17 PRO 222 HB3 0.02 0.07 0.07 -0.04 2.02 2.14 1dpuA17 PRO 222 HG2 0.04 -0.13 0.18 -0.04 2.03 2.08 1dpuA17 PRO 222 HG3 0.03 0.06 0.07 -0.04 2.03 2.15 1dpuA17 PRO 222 HD2 0.04 0.14 0.18 -0.04 3.68 3.99 1dpuA17 PRO 222 HD3 0.03 0.12 -0.11 -0.04 3.65 3.64 1dpuA17 GLU 223 H 0.04 0.08 0.10 -0.55 8.60 8.28 1dpuA17 GLU 223 HA -0.02 0.14 0.62 -0.75 4.29 4.28 1dpuA17 GLU 223 HB2 0.13 0.00 0.06 -0.04 2.09 2.24 1dpuA17 GLU 223 HB3 -0.17 -0.10 -0.03 -0.04 1.99 1.66 1dpuA17 GLU 223 HG2 -0.11 -0.03 0.01 -0.04 2.34 2.16 1dpuA17 GLU 223 HG3 -0.09 0.05 0.02 -0.04 2.34 2.28 1dpuA17 GLY 224 H 0.09 0.21 0.01 -0.55 8.43 8.19 1dpuA17 GLY 224 HA2 0.03 0.17 0.17 -0.51 4.01 3.86 1dpuA17 GLY 224 HA3 0.06 0.04 0.12 -0.51 4.01 3.72 1dpuA17 LEU 225 H 0.06 0.89 0.32 -0.55 8.37 9.09 1dpuA17 LEU 225 HA 0.02 0.07 0.84 -0.75 4.35 4.53 1dpuA17 LEU 225 HB2 0.02 0.12 0.09 -0.04 1.64 1.83 1dpuA17 LEU 225 HB3 0.03 0.05 0.16 -0.04 1.64 1.84 1dpuA17 LEU 225 HG 0.01 0.01 -0.14 -0.04 1.64 1.47 1dpuA17 LEU 225 HD13 0.00 -0.02 0.05 -0.04 0.93 0.92 1dpuA17 LEU 225 HD23 -0.01 0.05 -0.21 -0.04 0.89 0.68 1dpuA17 ASN 226 H -0.05 0.14 0.12 -0.55 8.53 8.20 1dpuA17 ASN 226 HA -0.05 0.33 0.69 -0.75 4.76 4.98 1dpuA17 ASN 226 HB2 -0.09 -0.10 0.08 -0.04 2.88 2.73 1dpuA17 ASN 226 HB3 -0.07 -0.13 0.03 -0.04 2.79 2.58 1dpuA17 ASN 226 HD21 -0.23 0.01 -0.01 -0.04 7.03 6.76 1dpuA17 ASN 226 HD22 -0.90 0.06 -0.10 -0.04 7.74 6.76 1dpuA17 PHE 227 H 0.28 0.73 0.35 -0.55 8.34 9.15 1dpuA17 PHE 227 HA 0.00 0.10 0.44 -0.75 4.62 4.42 1dpuA17 PHE 227 HB2 0.20 0.22 0.25 -0.04 3.15 3.77 1dpuA17 PHE 227 HB3 0.06 -0.10 0.16 -0.04 3.06 3.14 1dpuA17 PHE 227 HD2 0.04 0.03 -0.15 -0.04 7.28 7.16 1dpuA17 PHE 227 HE2 -0.03 -0.02 -0.04 -0.04 7.38 7.25 1dpuA17 PHE 227 HZ -0.03 0.07 -0.05 -0.04 7.32 7.27 1dpuA17 GLN 228 H 0.15 0.09 -0.15 -0.55 8.47 8.02 1dpuA17 GLN 228 HA 0.14 0.09 0.40 -0.75 4.36 4.23 1dpuA17 GLN 228 HB2 0.01 -0.04 0.05 -0.04 2.15 2.13 1dpuA17 GLN 228 HB3 0.03 0.09 -0.01 -0.04 2.02 2.08 1dpuA17 GLN 228 HG2 0.02 0.04 0.00 -0.04 2.40 2.42 1dpuA17 GLN 228 HG3 0.02 -0.07 0.05 -0.04 2.39 2.34 1dpuA17 GLN 228 HE21 -0.03 -0.04 -0.00 -0.04 6.97 6.85 1dpuA17 GLN 228 HE22 -0.02 0.05 -0.01 -0.04 7.69 7.67 1dpuA17 ASP 229 H 0.02 -0.00 -0.28 -0.55 8.40 7.59 1dpuA17 ASP 229 HA 0.01 0.07 0.37 -0.75 4.63 4.32 1dpuA17 ASP 229 HB2 -0.00 0.13 0.10 -0.04 2.71 2.90 1dpuA17 ASP 229 HB3 -0.00 0.08 0.04 -0.04 2.70 2.77 1dpuA17 LEU 230 H 0.01 0.55 -0.28 -0.55 8.37 8.10 1dpuA17 LEU 230 HA -0.05 0.04 0.36 -0.75 4.35 3.95 1dpuA17 LEU 230 HB2 -0.08 0.10 0.07 -0.04 1.64 1.69 1dpuA17 LEU 230 HB3 -0.18 0.04 0.17 -0.04 1.64 1.63 1dpuA17 LEU 230 HG -0.24 -0.05 -0.01 -0.04 1.64 1.30 1dpuA17 LEU 230 HD13 -0.13 -0.02 -0.05 -0.04 0.93 0.69 1dpuA17 LEU 230 HD23 -0.08 0.03 -0.02 -0.04 0.89 0.78 1dpuA17 LYS 231 H -0.01 0.64 0.02 -0.55 8.42 8.52 1dpuA17 LYS 231 HA -0.08 0.10 0.30 -0.75 4.32 3.88 1dpuA17 LYS 231 HB2 0.02 0.01 0.02 -0.04 1.87 1.87 1dpuA17 LYS 231 HB3 0.08 -0.01 0.08 -0.04 1.79 1.90 1dpuA17 LYS 231 HG2 0.07 0.13 0.13 -0.04 1.46 1.75 1dpuA17 LYS 231 HG3 0.04 0.02 -0.25 -0.04 1.46 1.23 1dpuA17 LYS 231 HD2 0.10 -0.10 -0.03 -0.04 1.69 1.62 1dpuA17 LYS 231 HD3 0.20 -0.04 -0.06 -0.04 1.68 1.74 1dpuA17 LYS 231 HE2 0.04 0.02 -0.05 -0.04 2.99 2.96 1dpuA17 LYS 231 HE3 0.04 -0.04 -0.02 -0.04 2.99 2.92 1dpuA17 ASN 232 H 0.01 0.57 -0.25 -0.55 8.53 8.31 1dpuA17 ASN 232 HA 0.01 -0.02 0.29 -0.75 4.76 4.28 1dpuA17 ASN 232 HB2 0.01 0.06 0.10 -0.04 2.88 3.01 1dpuA17 ASN 232 HB3 0.01 -0.04 -0.01 -0.04 2.79 2.70 1dpuA17 ASN 232 HD21 0.01 -0.02 -0.11 -0.04 7.03 6.88 1dpuA17 ASN 232 HD22 0.01 -0.08 -0.09 -0.04 7.74 7.54 1dpuA17 GLN 233 H -0.01 0.53 -0.22 -0.55 8.47 8.22 1dpuA17 GLN 233 HA 0.01 0.02 0.62 -0.75 4.36 4.26 1dpuA17 GLN 233 HB2 -0.02 0.11 0.22 -0.04 2.15 2.42 1dpuA17 GLN 233 HB3 0.00 -0.07 0.03 -0.04 2.02 1.94 1dpuA17 GLN 233 HG2 0.00 -0.05 0.04 -0.04 2.40 2.35 1dpuA17 GLN 233 HG3 -0.00 0.02 0.06 -0.04 2.39 2.43 1dpuA17 GLN 233 HE21 -0.01 0.39 -0.39 -0.04 6.97 6.92 1dpuA17 GLN 233 HE22 -0.01 -0.06 -0.16 -0.04 7.69 7.42 1dpuA17 LEU 234 H -0.05 0.72 0.03 -0.55 8.37 8.53 1dpuA17 LEU 234 HA 0.07 0.08 0.38 -0.75 4.35 4.12 1dpuA17 LEU 234 HB2 -0.21 0.04 0.19 -0.04 1.64 1.62 1dpuA17 LEU 234 HB3 -0.46 -0.14 0.12 -0.04 1.64 1.12 1dpuA17 LEU 234 HG -0.06 0.11 0.05 -0.04 1.64 1.70 1dpuA17 LEU 234 HD13 -0.08 -0.02 -0.10 -0.04 0.93 0.69 1dpuA17 LEU 234 HD23 0.07 0.01 -0.14 -0.04 0.89 0.79 1dpuA17 LYS 235 H 0.07 0.63 -0.01 -0.55 8.42 8.55 1dpuA17 LYS 235 HA 0.01 0.09 0.28 -0.75 4.32 3.94 1dpuA17 LYS 235 HB2 0.06 -0.02 0.20 -0.04 1.87 2.07 1dpuA17 LYS 235 HB3 0.04 -0.08 0.14 -0.04 1.79 1.85 1dpuA17 LYS 235 HG2 0.01 0.04 -0.04 -0.04 1.46 1.43 1dpuA17 LYS 235 HG3 0.03 0.25 0.04 -0.04 1.46 1.73 1dpuA17 LYS 235 HD2 0.02 -0.06 0.07 -0.04 1.69 1.68 1dpuA17 LYS 235 HD3 0.02 -0.10 0.04 -0.04 1.68 1.59 1dpuA17 LYS 235 HE2 0.01 -0.02 0.09 -0.04 2.99 3.03 1dpuA17 LYS 235 HE3 0.01 0.09 0.12 -0.04 2.99 3.18 1dpuA17 HIS 236 H -0.12 0.60 0.40 -0.55 8.41 8.74 1dpuA17 HIS 236 HA -0.01 0.04 0.33 -0.75 4.63 4.23 1dpuA17 HIS 236 HB2 -0.02 -0.06 0.05 -0.04 3.26 3.19 1dpuA17 HIS 236 HB3 -0.01 0.16 0.06 -0.04 3.20 3.35 1dpuA17 HIS 236 HD2 -0.03 -0.06 -0.13 -0.04 6.97 6.70 1dpuA17 HIS 236 HE1 -0.03 0.03 -0.09 -0.04 7.75 7.62 1dpuA17 MET 237 H -0.56 0.56 0.24 -0.55 8.47 8.16 1dpuA17 MET 237 HA -0.14 -0.01 0.71 -0.75 4.52 4.32 1dpuA17 MET 237 HB2 -0.37 0.19 0.26 -0.04 2.15 2.19 1dpuA17 MET 237 HB3 -0.21 -0.07 0.03 -0.04 2.03 1.74 1dpuA17 MET 237 HG2 -0.58 -0.01 -0.03 -0.04 2.63 1.97 1dpuA17 MET 237 HG3 -0.27 0.03 0.01 -0.04 2.56 2.29 1dpuA17 MET 237 HE3 -0.13 0.00 -0.21 -0.04 2.10 1.71 1dpuA17 SER 238 H -0.05 0.10 0.21 -0.55 8.46 8.18 1dpuA17 SER 238 HA -0.01 0.22 0.45 -0.75 4.49 4.40 1dpuA17 SER 238 HB2 -0.00 -0.10 0.10 -0.04 3.95 3.90 1dpuA17 SER 238 HB3 0.01 -0.04 0.15 -0.04 3.93 4.01 1dpuA17 VAL 239 H 0.04 0.23 0.14 -0.55 8.24 8.11 1dpuA17 VAL 239 HA 0.26 0.12 0.31 -0.75 4.13 4.07 1dpuA17 VAL 239 HB 0.06 -0.02 0.10 -0.04 2.12 2.22 1dpuA17 VAL 239 HG13 0.08 0.02 -0.02 -0.04 0.97 1.01 1dpuA17 VAL 239 HG23 0.05 0.04 0.08 -0.04 0.95 1.08 1dpuA17 SER 240 H 0.05 0.14 -0.09 -0.55 8.46 8.00 1dpuA17 SER 240 HA 0.06 0.10 0.37 -0.75 4.49 4.27 1dpuA17 SER 240 HB2 0.01 0.02 -0.01 -0.04 3.95 3.92 1dpuA17 SER 240 HB3 0.02 0.08 0.05 -0.04 3.93 4.03 1dpuA17 SER 241 H -0.01 0.11 -0.39 -0.55 8.46 7.62 1dpuA17 SER 241 HA -0.05 0.06 0.45 -0.75 4.49 4.20 1dpuA17 SER 241 HB2 -0.09 0.10 0.07 -0.04 3.95 3.99 1dpuA17 SER 241 HB3 -0.07 0.03 0.10 -0.04 3.93 3.95 1dpuA17 ILE 242 H -0.09 0.68 -0.14 -0.55 8.25 8.16 1dpuA17 ILE 242 HA -0.29 -0.00 0.41 -0.75 4.18 3.54 1dpuA17 ILE 242 HB -0.39 0.08 0.07 -0.04 1.89 1.61 1dpuA17 ILE 242 HG12 -0.18 0.10 -0.16 -0.04 1.49 1.21 1dpuA17 ILE 242 HG13 -0.25 0.01 -0.07 -0.04 1.21 0.86 1dpuA17 ILE 242 HG23 -1.31 -0.00 -0.03 -0.04 0.93 -0.45 1dpuA17 ILE 242 HD13 -0.26 -0.01 -0.07 -0.04 0.88 0.51 1dpuA17 LYS 243 H 0.08 0.60 -0.17 -0.55 8.42 8.37 1dpuA17 LYS 243 HA 0.22 0.03 0.41 -0.75 4.32 4.22 1dpuA17 LYS 243 HB2 0.28 0.02 0.06 -0.04 1.87 2.19 1dpuA17 LYS 243 HB3 0.10 0.07 0.17 -0.04 1.79 2.09 1dpuA17 LYS 243 HG2 0.08 -0.02 -0.02 -0.04 1.46 1.47 1dpuA17 LYS 243 HG3 0.08 0.00 -0.15 -0.04 1.46 1.36 1dpuA17 LYS 243 HD2 0.20 -0.01 0.01 -0.04 1.69 1.85 1dpuA17 LYS 243 HD3 0.09 0.01 -0.01 -0.04 1.68 1.73 1dpuA17 LYS 243 HE2 0.18 -0.05 0.11 -0.04 2.99 3.19 1dpuA17 LYS 243 HE3 0.18 0.04 0.00 -0.04 2.99 3.17 1dpuA17 GLN 244 H -0.00 0.61 -0.07 -0.55 8.47 8.45 1dpuA17 GLN 244 HA 0.02 0.02 0.48 -0.75 4.36 4.13 1dpuA17 GLN 244 HB2 -0.04 0.11 0.23 -0.04 2.15 2.41 1dpuA17 GLN 244 HB3 -0.03 -0.05 0.05 -0.04 2.02 1.95 1dpuA17 GLN 244 HG2 0.01 -0.02 0.06 -0.04 2.40 2.41 1dpuA17 GLN 244 HG3 0.01 0.03 0.10 -0.04 2.39 2.50 1dpuA17 GLN 244 HE21 -0.01 0.41 -0.30 -0.04 6.97 7.03 1dpuA17 GLN 244 HE22 -0.01 -0.07 -0.13 -0.04 7.69 7.44 1dpuA17 ALA 245 H -0.10 0.68 -0.09 -0.55 8.40 8.35 1dpuA17 ALA 245 HA -0.07 -0.05 0.41 -0.75 4.34 3.87 1dpuA17 ALA 245 HB3 -0.15 0.01 0.06 -0.04 1.41 1.29 1dpuA17 VAL 246 H -0.19 0.74 -0.13 -0.55 8.24 8.11 1dpuA17 VAL 246 HA -0.29 -0.02 0.38 -0.75 4.13 3.45 1dpuA17 VAL 246 HB -0.14 0.11 0.22 -0.04 2.12 2.27 1dpuA17 VAL 246 HG13 -0.33 -0.01 -0.13 -0.04 0.97 0.46 1dpuA17 VAL 246 HG23 -0.74 -0.03 0.00 -0.04 0.95 0.14 1dpuA17 ASP 247 H -0.01 0.70 -0.08 -0.55 8.40 8.47 1dpuA17 ASP 247 HA 0.04 0.00 0.41 -0.75 4.63 4.33 1dpuA17 ASP 247 HB2 0.05 0.00 0.13 -0.04 2.71 2.85 1dpuA17 ASP 247 HB3 0.05 0.08 0.23 -0.04 2.70 3.02 1dpuA17 PHE 248 H 0.15 0.71 -0.06 -0.55 8.34 8.59 1dpuA17 PHE 248 HA -0.04 -0.00 0.42 -0.75 4.62 4.24 1dpuA17 PHE 248 HB2 -0.03 0.01 0.14 -0.04 3.15 3.23 1dpuA17 PHE 248 HB3 -0.05 0.09 0.25 -0.04 3.06 3.32 1dpuA17 PHE 248 HD2 -0.01 0.03 -0.02 -0.04 7.28 7.23 1dpuA17 PHE 248 HE2 0.02 0.01 0.00 -0.04 7.38 7.37 1dpuA17 PHE 248 HZ 0.02 0.09 0.05 -0.04 7.32 7.44 1dpuA17 LEU 249 H 0.19 0.77 0.03 -0.55 8.37 8.82 1dpuA17 LEU 249 HA -0.02 -0.01 0.29 -0.75 4.35 3.85 1dpuA17 LEU 249 HB2 0.00 0.11 0.07 -0.04 1.64 1.78 1dpuA17 LEU 249 HB3 0.09 -0.08 -0.03 -0.04 1.64 1.57 1dpuA17 LEU 249 HG 0.24 0.04 0.10 -0.04 1.64 1.98 1dpuA17 LEU 249 HD13 -0.01 0.01 -0.09 -0.04 0.93 0.80 1dpuA17 LEU 249 HD23 0.29 -0.01 -0.08 -0.04 0.89 1.05 1dpuA17 SER 250 H -0.00 0.62 -0.30 -0.55 8.46 8.23 1dpuA17 SER 250 HA 0.08 0.24 0.71 -0.75 4.49 4.77 1dpuA17 SER 250 HB2 0.05 0.07 0.22 -0.04 3.95 4.25 1dpuA17 SER 250 HB3 0.11 -0.07 0.07 -0.04 3.93 4.00 1dpuA17 ASN 251 H -0.05 0.70 0.12 -0.55 8.53 8.74 1dpuA17 ASN 251 HA -0.06 -0.01 0.40 -0.75 4.76 4.33 1dpuA17 ASN 251 HB2 -0.14 0.09 0.25 -0.04 2.88 3.04 1dpuA17 ASN 251 HB3 -0.12 -0.05 0.05 -0.04 2.79 2.62 1dpuA17 ASN 251 HD21 -0.00 0.57 0.13 -0.04 7.03 7.69 1dpuA17 ASN 251 HD22 0.01 -0.11 0.04 -0.04 7.74 7.64 1dpuA17 GLU 252 H -0.35 0.64 -0.08 -0.55 8.60 8.26 1dpuA17 GLU 252 HA -0.35 0.03 0.38 -0.75 4.29 3.60 1dpuA17 GLU 252 HB2 -0.91 -0.02 -0.02 -0.04 2.09 1.10 1dpuA17 GLU 252 HB3 -1.10 -0.03 0.07 -0.04 1.99 0.88 1dpuA17 GLU 252 HG2 -0.96 0.14 0.03 -0.04 2.34 1.51 1dpuA17 GLU 252 HG3 -1.13 -0.10 -0.06 -0.04 2.34 1.01 1dpuA17 GLY 253 H -0.13 0.56 -0.62 -0.55 8.43 7.70 1dpuA17 GLY 253 HA2 0.05 0.10 0.37 -0.51 4.01 4.01 1dpuA17 GLY 253 HA3 0.00 -0.02 0.44 -0.51 4.01 3.93 1dpuA17 HIS 254 H 0.01 0.63 0.13 -0.55 8.41 8.64 1dpuA17 HIS 254 HA 0.05 0.07 0.86 -0.75 4.63 4.85 1dpuA17 HIS 254 HB2 0.02 -0.01 0.13 -0.04 3.26 3.35 1dpuA17 HIS 254 HB3 0.03 -0.08 0.05 -0.04 3.20 3.16 1dpuA17 HIS 254 HD2 0.04 -0.11 -0.06 -0.04 6.97 6.80 1dpuA17 HIS 254 HE1 -0.02 -0.00 -0.02 -0.04 7.75 7.66 1dpuA17 ILE 255 H 0.13 0.45 0.13 -0.55 8.25 8.41 1dpuA17 ILE 255 HA 0.05 0.25 0.82 -0.75 4.18 4.54 1dpuA17 ILE 255 HB 0.09 0.07 -0.00 -0.04 1.89 2.00 1dpuA17 ILE 255 HG12 0.02 -0.12 -0.34 -0.04 1.49 1.00 1dpuA17 ILE 255 HG13 0.15 0.02 -0.36 -0.04 1.21 0.98 1dpuA17 ILE 255 HG23 0.02 -0.02 -0.27 -0.04 0.93 0.63 1dpuA17 ILE 255 HD13 -0.37 -0.02 -0.11 -0.04 0.88 0.34 1dpuA17 TYR 256 H -0.24 0.75 0.32 -0.55 8.29 8.57 1dpuA17 TYR 256 HA 0.20 0.03 0.43 -0.75 4.56 4.47 1dpuA17 TYR 256 HB2 0.05 0.01 0.09 -0.04 3.06 3.17 1dpuA17 TYR 256 HB3 0.07 0.11 0.00 -0.04 2.98 3.13 1dpuA17 TYR 256 HD2 0.04 0.06 -0.45 -0.04 7.15 6.76 1dpuA17 TYR 256 HE2 0.03 0.05 -0.39 -0.04 6.85 6.49 1dpuA17 SER 257 H 0.13 0.12 0.15 -0.55 8.46 8.31 1dpuA17 SER 257 HA -0.68 0.23 0.65 -0.75 4.49 3.93 1dpuA17 SER 257 HB2 -0.26 -0.02 -0.13 -0.04 3.95 3.50 1dpuA17 SER 257 HB3 -0.70 0.01 -0.01 -0.04 3.93 3.19 1dpuA17 THR 258 H -0.18 0.58 0.24 -0.55 8.28 8.37 1dpuA17 THR 258 HA 0.05 0.20 0.77 -0.75 4.39 4.65 1dpuA17 THR 258 HB 0.01 0.04 0.10 -0.04 4.32 4.44 1dpuA17 THR 258 HG23 0.06 0.04 -0.17 -0.04 1.22 1.11 1dpuA17 VAL 259 H -0.10 0.21 0.16 -0.55 8.24 7.96 1dpuA17 VAL 259 HA -0.08 0.12 0.34 -0.75 4.13 3.76 1dpuA17 VAL 259 HB -0.19 -0.00 0.09 -0.04 2.12 1.97 1dpuA17 VAL 259 HG13 -0.11 0.04 0.08 -0.04 0.97 0.93 1dpuA17 VAL 259 HG23 -0.66 -0.01 -0.02 -0.04 0.95 0.22 1dpuA17 ASP 260 H -0.08 0.23 -0.11 -0.55 8.40 7.89 1dpuA17 ASP 260 HA -0.03 0.19 0.42 -0.75 4.63 4.46 1dpuA17 ASP 260 HB2 -0.01 0.22 0.02 -0.04 2.71 2.90 1dpuA17 ASP 260 HB3 0.12 -0.08 -0.06 -0.04 2.70 2.64 1dpuA17 ASP 261 H -0.02 0.23 0.09 -0.55 8.40 8.15 1dpuA17 ASP 261 HA -0.18 0.14 0.23 -0.75 4.63 4.07 1dpuA17 ASP 261 HB2 0.00 -0.02 0.07 -0.04 2.71 2.73 1dpuA17 ASP 261 HB3 0.04 0.04 0.11 -0.04 2.70 2.84 1dpuA17 ASP 262 H 0.04 0.02 -0.56 -0.55 8.40 7.35 1dpuA17 ASP 262 HA 0.19 0.14 0.74 -0.75 4.63 4.94 1dpuA17 ASP 262 HB2 0.05 0.05 0.00 -0.04 2.71 2.76 1dpuA17 ASP 262 HB3 -0.01 -0.18 0.04 -0.04 2.70 2.51 1dpuA17 HIS 263 H 0.04 0.55 -0.05 -0.55 8.41 8.41 1dpuA17 HIS 263 HA 0.03 0.06 0.34 -0.75 4.63 4.30 1dpuA17 HIS 263 HB2 -0.10 -0.10 0.19 -0.04 3.26 3.22 1dpuA17 HIS 263 HB3 -0.06 0.14 -0.24 -0.04 3.20 3.00 1dpuA17 HIS 263 HD2 -0.00 0.04 -0.30 -0.04 6.97 6.66 1dpuA17 HIS 263 HE1 -0.00 0.03 -0.07 -0.04 7.75 7.67 1dpuA17 PHE 264 H 0.18 0.69 0.32 -0.55 8.34 8.99 1dpuA17 PHE 264 HA -0.06 0.28 1.01 -0.75 4.62 5.09 1dpuA17 PHE 264 HB2 -0.04 -0.01 0.05 -0.04 3.15 3.11 1dpuA17 PHE 264 HB3 -0.09 0.07 -0.06 -0.04 3.06 2.94 1dpuA17 PHE 264 HD2 0.04 0.02 -0.27 -0.04 7.28 7.03 1dpuA17 PHE 264 HE2 0.16 -0.01 -0.08 -0.04 7.38 7.41 1dpuA17 PHE 264 HZ 0.13 -0.01 -0.04 -0.04 7.32 7.36 1dpuA17 LYS 265 H -0.37 0.75 0.38 -0.55 8.42 8.62 1dpuA17 LYS 265 HA -0.10 0.12 0.80 -0.75 4.32 4.39 1dpuA17 LYS 265 HB2 -0.62 -0.03 0.02 -0.04 1.87 1.20 1dpuA17 LYS 265 HB3 -0.20 0.20 -0.00 -0.04 1.79 1.74 1dpuA17 LYS 265 HG2 -0.03 -0.01 -0.02 -0.04 1.46 1.36 1dpuA17 LYS 265 HG3 -0.04 -0.01 -0.12 -0.04 1.46 1.25 1dpuA17 LYS 265 HD2 0.14 -0.08 -0.08 -0.04 1.69 1.63 1dpuA17 LYS 265 HD3 0.08 0.08 -0.04 -0.04 1.68 1.75 1dpuA17 LYS 265 HE2 0.05 0.03 -0.05 -0.04 2.99 2.98 1dpuA17 LYS 265 HE3 0.03 -0.11 -0.56 -0.04 2.99 2.31 1dpuA17 SER 266 H -0.07 0.25 0.09 -0.55 8.46 8.19 1dpuA17 SER 266 HA -0.01 0.15 0.95 -0.75 4.49 4.82 1dpuA17 SER 266 HB2 0.00 -0.08 -0.01 -0.04 3.95 3.82 1dpuA17 SER 266 HB3 0.02 0.23 0.01 -0.04 3.93 4.15 1dpuA17 THR 267 H 0.17 0.52 0.10 -0.55 8.28 8.52 1dpuA17 THR 267 HA 0.31 0.06 0.50 -0.75 4.39 4.51 1dpuA17 THR 267 HB 0.11 -0.06 -0.03 -0.04 4.32 4.30 1dpuA17 THR 267 HG23 0.21 0.00 -0.19 -0.04 1.22 1.19 1dpuA17 ASP 268 H 0.07 0.06 -0.02 -0.55 8.40 7.96 1dpuA17 ASP 268 HA 0.03 0.02 0.39 -0.75 4.63 4.32 1dpuA17 ASP 268 HB2 -0.02 0.02 0.06 -0.04 2.71 2.74 1dpuA17 ASP 268 HB3 -0.00 0.05 -0.00 -0.04 2.70 2.70 1dpuA17 ALA 269 H 0.02 0.01 0.13 -0.55 8.40 8.02 1dpuA17 ALA 269 HA 0.03 0.21 0.56 -0.75 4.34 4.39 1dpuA17 ALA 269 HB3 0.02 -0.02 0.10 -0.04 1.41 1.47 1dpuA17 GLU 270 H 0.01 -0.06 -0.07 -0.55 8.60 7.93 1dpuA17 GLU 270 HA 0.00 0.17 0.11 -0.75 4.29 3.82 1dpuA17 GLU 270 HB2 0.00 -0.03 0.01 -0.04 2.09 2.03 1dpuA17 GLU 270 HB3 0.01 0.31 -0.05 -0.04 1.99 2.21 1dpuA17 GLU 270 HG2 0.01 -0.07 -0.28 -0.04 2.34 1.96 1dpuA17 GLU 270 HG3 0.00 -0.05 -0.04 -0.04 2.34 2.21