============================================================================= 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 -2.947 -5.674 -0.621 -99.200 -91.000 HIS 35 0.900 1.769 4.376 7.218 -99.200 -91.000 PHE 47 1.000 -7.341 7.581 -5.860 -99.200 -91.000 HIS 53 0.900 -2.650 7.716 -10.876 -99.200 -91.000 TYR 55 0.840 1.684 -2.007 -15.204 -99.200 -91.000 HIS 62 0.900 3.651 -11.253 -7.808 -99.200 -91.000 PHE 63 1.000 -1.649 -4.548 -7.430 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dpuA7 ALA 202 H 0.00 0.15 0.01 -0.55 8.40 8.03 1dpuA7 ALA 202 HA 0.00 -0.03 0.17 -0.75 4.34 3.72 1dpuA7 ALA 202 HB3 0.00 0.00 0.08 -0.04 1.41 1.46 1dpuA7 ASN 203 H 0.01 0.03 0.09 -0.55 8.53 8.11 1dpuA7 ASN 203 HA 0.00 0.10 0.50 -0.75 4.76 4.60 1dpuA7 ASN 203 HB2 0.00 0.15 -0.02 -0.04 2.88 2.97 1dpuA7 ASN 203 HB3 0.01 0.08 -0.13 -0.04 2.79 2.71 1dpuA7 ASN 203 HD21 -0.00 0.08 0.06 -0.04 7.03 7.12 1dpuA7 ASN 203 HD22 0.00 -0.01 -0.04 -0.04 7.74 7.65 1dpuA7 GLY 204 H 0.01 0.10 0.05 -0.55 8.43 8.05 1dpuA7 GLY 204 HA2 0.01 0.04 0.39 -0.51 4.01 3.95 1dpuA7 GLY 204 HA3 0.00 0.21 0.73 -0.51 4.01 4.44 1dpuA7 LEU 205 H 0.03 0.16 -0.29 -0.55 8.37 7.73 1dpuA7 LEU 205 HA 0.10 0.22 0.66 -0.75 4.35 4.58 1dpuA7 LEU 205 HB2 0.09 -0.02 -0.14 -0.04 1.64 1.54 1dpuA7 LEU 205 HB3 0.21 -0.11 0.08 -0.04 1.64 1.78 1dpuA7 LEU 205 HG 0.07 -0.05 -0.51 -0.04 1.64 1.12 1dpuA7 LEU 205 HD13 0.11 0.01 -0.13 -0.04 0.93 0.88 1dpuA7 LEU 205 HD23 0.36 0.04 -0.03 -0.04 0.89 1.21 1dpuA7 THR 206 H 0.01 0.19 0.08 -0.55 8.28 8.01 1dpuA7 THR 206 HA -0.02 0.15 0.67 -0.75 4.39 4.43 1dpuA7 THR 206 HB -0.08 -0.01 0.04 -0.04 4.32 4.23 1dpuA7 THR 206 HG23 -0.11 0.05 0.03 -0.04 1.22 1.14 1dpuA7 VAL 207 H -0.01 0.28 0.11 -0.55 8.24 8.08 1dpuA7 VAL 207 HA 0.00 0.12 0.22 -0.75 4.13 3.72 1dpuA7 VAL 207 HB -0.00 -0.06 0.11 -0.04 2.12 2.13 1dpuA7 VAL 207 HG13 -0.00 0.03 -0.09 -0.04 0.97 0.87 1dpuA7 VAL 207 HG23 -0.01 0.04 0.08 -0.04 0.95 1.03 1dpuA7 ALA 208 H 0.00 0.13 -0.15 -0.55 8.40 7.84 1dpuA7 ALA 208 HA 0.05 0.09 0.34 -0.75 4.34 4.08 1dpuA7 ALA 208 HB3 0.03 0.03 0.04 -0.04 1.41 1.46 1dpuA7 GLN 209 H -0.02 0.29 -0.14 -0.55 8.47 8.05 1dpuA7 GLN 209 HA -0.01 0.05 0.47 -0.75 4.36 4.11 1dpuA7 GLN 209 HB2 0.03 0.01 0.11 -0.04 2.15 2.26 1dpuA7 GLN 209 HB3 0.13 0.05 0.07 -0.04 2.02 2.23 1dpuA7 GLN 209 HG2 -0.06 -0.00 0.01 -0.04 2.40 2.31 1dpuA7 GLN 209 HG3 -0.11 -0.06 0.05 -0.04 2.39 2.23 1dpuA7 GLN 209 HE21 -0.49 -0.10 0.05 -0.04 6.97 6.39 1dpuA7 GLN 209 HE22 -1.69 0.06 0.01 -0.04 7.69 6.03 1dpuA7 ASN 210 H 0.02 0.48 -0.28 -0.55 8.53 8.21 1dpuA7 ASN 210 HA 0.03 0.05 0.35 -0.75 4.76 4.44 1dpuA7 ASN 210 HB2 0.03 -0.15 -0.23 -0.04 2.88 2.49 1dpuA7 ASN 210 HB3 0.01 0.11 -0.09 -0.04 2.79 2.78 1dpuA7 ASN 210 HD21 0.01 -0.12 -0.19 -0.04 7.03 6.68 1dpuA7 ASN 210 HD22 -0.01 0.12 0.03 -0.04 7.74 7.84 1dpuA7 GLN 211 H 0.01 0.56 -0.22 -0.55 8.47 8.27 1dpuA7 GLN 211 HA 0.00 0.04 0.48 -0.75 4.36 4.13 1dpuA7 GLN 211 HB2 0.03 0.05 0.20 -0.04 2.15 2.39 1dpuA7 GLN 211 HB3 0.03 -0.02 -0.00 -0.04 2.02 1.99 1dpuA7 GLN 211 HG2 0.01 0.04 -0.03 -0.04 2.40 2.38 1dpuA7 GLN 211 HG3 0.03 -0.06 -0.06 -0.04 2.39 2.26 1dpuA7 GLN 211 HE21 0.03 -0.01 -0.03 -0.04 6.97 6.92 1dpuA7 GLN 211 HE22 0.01 0.02 -0.02 -0.04 7.69 7.66 1dpuA7 VAL 212 H -0.02 0.64 -0.00 -0.55 8.24 8.31 1dpuA7 VAL 212 HA -0.07 0.00 0.41 -0.75 4.13 3.72 1dpuA7 VAL 212 HB -0.06 0.10 0.19 -0.04 2.12 2.31 1dpuA7 VAL 212 HG13 -0.16 -0.02 -0.14 -0.04 0.97 0.61 1dpuA7 VAL 212 HG23 -0.11 0.02 0.01 -0.04 0.95 0.83 1dpuA7 LEU 213 H -0.02 0.67 -0.15 -0.55 8.37 8.33 1dpuA7 LEU 213 HA -0.04 -0.00 0.31 -0.75 4.35 3.86 1dpuA7 LEU 213 HB2 0.03 -0.04 0.04 -0.04 1.64 1.62 1dpuA7 LEU 213 HB3 -0.00 0.10 0.15 -0.04 1.64 1.85 1dpuA7 LEU 213 HG -0.04 0.02 -0.25 -0.04 1.64 1.33 1dpuA7 LEU 213 HD13 -0.01 -0.02 -0.08 -0.04 0.93 0.78 1dpuA7 LEU 213 HD23 -0.11 -0.02 -0.05 -0.04 0.89 0.67 1dpuA7 ASN 214 H -0.02 0.64 -0.19 -0.55 8.53 8.41 1dpuA7 ASN 214 HA -0.02 -0.01 0.39 -0.75 4.76 4.37 1dpuA7 ASN 214 HB2 -0.01 0.07 0.24 -0.04 2.88 3.14 1dpuA7 ASN 214 HB3 -0.01 -0.05 0.00 -0.04 2.79 2.70 1dpuA7 ASN 214 HD21 -0.01 0.48 0.08 -0.04 7.03 7.54 1dpuA7 ASN 214 HD22 -0.02 -0.06 -0.02 -0.04 7.74 7.60 1dpuA7 LEU 215 H -0.02 0.68 -0.09 -0.55 8.37 8.39 1dpuA7 LEU 215 HA -0.01 -0.00 0.52 -0.75 4.35 4.10 1dpuA7 LEU 215 HB2 -0.03 0.13 0.19 -0.04 1.64 1.88 1dpuA7 LEU 215 HB3 -0.02 -0.06 -0.02 -0.04 1.64 1.49 1dpuA7 LEU 215 HG -0.02 -0.04 0.01 -0.04 1.64 1.54 1dpuA7 LEU 215 HD13 -0.00 -0.01 -0.00 -0.04 0.93 0.87 1dpuA7 LEU 215 HD23 -0.00 -0.00 -0.05 -0.04 0.89 0.79 1dpuA7 ILE 216 H -0.03 0.62 -0.12 -0.55 8.25 8.16 1dpuA7 ILE 216 HA -0.00 -0.03 0.36 -0.75 4.18 3.75 1dpuA7 ILE 216 HB -0.04 0.10 0.07 -0.04 1.89 1.98 1dpuA7 ILE 216 HG12 0.01 -0.04 -0.06 -0.04 1.49 1.36 1dpuA7 ILE 216 HG13 -0.05 0.07 -0.02 -0.04 1.21 1.16 1dpuA7 ILE 216 HG23 -0.02 0.01 -0.33 -0.04 0.93 0.55 1dpuA7 ILE 216 HD13 -0.15 -0.04 -0.18 -0.04 0.88 0.47 1dpuA7 LYS 217 H -0.02 0.57 -0.13 -0.55 8.42 8.28 1dpuA7 LYS 217 HA -0.01 -0.01 0.56 -0.75 4.32 4.10 1dpuA7 LYS 217 HB2 -0.01 0.07 0.16 -0.04 1.87 2.05 1dpuA7 LYS 217 HB3 -0.01 -0.04 -0.01 -0.04 1.79 1.69 1dpuA7 LYS 217 HG2 -0.02 -0.04 0.00 -0.04 1.46 1.36 1dpuA7 LYS 217 HG3 -0.03 0.10 -0.11 -0.04 1.46 1.38 1dpuA7 LYS 217 HD2 -0.02 -0.02 -0.04 -0.04 1.69 1.56 1dpuA7 LYS 217 HD3 -0.02 0.00 -0.04 -0.04 1.68 1.59 1dpuA7 LYS 217 HE2 -0.06 -0.04 -0.09 -0.04 2.99 2.76 1dpuA7 LYS 217 HE3 -0.05 -0.03 -0.05 -0.04 2.99 2.82 1dpuA7 ALA 218 H -0.01 0.63 -0.02 -0.55 8.40 8.46 1dpuA7 ALA 218 HA 0.00 -0.03 0.30 -0.75 4.34 3.85 1dpuA7 ALA 218 HB3 -0.00 -0.03 0.11 -0.04 1.41 1.44 1dpuA7 CYS 219 H 0.00 0.47 -0.29 -0.55 8.50 8.13 1dpuA7 CYS 219 HA 0.01 -0.13 0.30 -0.75 4.58 4.01 1dpuA7 CYS 219 HB2 0.01 -0.05 0.12 -0.04 2.97 3.01 1dpuA7 CYS 219 HB3 0.01 0.22 0.13 -0.04 2.97 3.29 1dpuA7 PRO 220 HA 0.01 0.16 0.46 -0.51 4.44 4.56 1dpuA7 PRO 220 HB2 0.01 -0.04 0.03 -0.04 2.28 2.24 1dpuA7 PRO 220 HB3 0.01 0.06 0.14 -0.04 2.02 2.19 1dpuA7 PRO 220 HG2 0.01 -0.06 0.06 -0.04 2.03 2.01 1dpuA7 PRO 220 HG3 0.01 0.00 0.07 -0.04 2.03 2.07 1dpuA7 PRO 220 HD2 0.01 -0.04 0.18 -0.04 3.68 3.79 1dpuA7 PRO 220 HD3 0.01 0.23 0.10 -0.04 3.65 3.96 1dpuA7 ARG 221 H 0.02 0.03 -0.23 -0.55 8.46 7.73 1dpuA7 ARG 221 HA 0.03 0.04 0.33 -0.75 4.34 3.98 1dpuA7 ARG 221 HB2 0.05 0.08 -0.03 -0.04 1.90 1.95 1dpuA7 ARG 221 HB3 0.05 -0.05 0.02 -0.04 1.80 1.77 1dpuA7 ARG 221 HG2 0.02 0.01 0.03 -0.04 1.67 1.69 1dpuA7 ARG 221 HG3 0.02 -0.02 0.02 -0.04 1.67 1.66 1dpuA7 ARG 221 HD2 0.03 -0.01 0.02 -0.04 3.22 3.23 1dpuA7 ARG 221 HD3 0.02 -0.04 0.02 -0.04 3.22 3.18 1dpuA7 PRO 222 HA 0.03 0.16 0.41 -0.51 4.44 4.53 1dpuA7 PRO 222 HB2 0.02 -0.06 0.09 -0.04 2.28 2.28 1dpuA7 PRO 222 HB3 0.02 0.04 0.11 -0.04 2.02 2.14 1dpuA7 PRO 222 HG2 0.01 -0.02 0.12 -0.04 2.03 2.10 1dpuA7 PRO 222 HG3 0.02 0.11 0.15 -0.04 2.03 2.27 1dpuA7 PRO 222 HD2 0.02 -0.02 0.24 -0.04 3.68 3.88 1dpuA7 PRO 222 HD3 0.02 0.29 0.31 -0.04 3.65 4.23 1dpuA7 GLU 223 H 0.03 0.06 -0.20 -0.55 8.60 7.95 1dpuA7 GLU 223 HA -0.01 0.06 0.36 -0.75 4.29 3.94 1dpuA7 GLU 223 HB2 -0.09 -0.05 0.11 -0.04 2.09 2.02 1dpuA7 GLU 223 HB3 -0.01 -0.03 0.07 -0.04 1.99 1.98 1dpuA7 GLU 223 HG2 0.17 0.29 -0.18 -0.04 2.34 2.58 1dpuA7 GLU 223 HG3 0.16 -0.07 -0.03 -0.04 2.34 2.36 1dpuA7 GLY 224 H 0.06 0.44 -0.68 -0.55 8.43 7.71 1dpuA7 GLY 224 HA2 0.05 0.19 0.24 -0.51 4.01 3.98 1dpuA7 GLY 224 HA3 0.08 0.05 0.39 -0.51 4.01 4.01 1dpuA7 LEU 225 H 0.06 0.85 0.26 -0.55 8.37 8.99 1dpuA7 LEU 225 HA 0.03 0.05 0.60 -0.75 4.35 4.28 1dpuA7 LEU 225 HB2 0.03 0.15 0.10 -0.04 1.64 1.88 1dpuA7 LEU 225 HB3 0.07 -0.04 0.12 -0.04 1.64 1.74 1dpuA7 LEU 225 HG 0.02 -0.04 -0.14 -0.04 1.64 1.44 1dpuA7 LEU 225 HD13 0.01 -0.00 -0.02 -0.04 0.93 0.88 1dpuA7 LEU 225 HD23 -0.00 0.04 -0.23 -0.04 0.89 0.65 1dpuA7 ASN 226 H -0.04 0.15 0.19 -0.55 8.53 8.29 1dpuA7 ASN 226 HA -0.13 0.37 0.59 -0.75 4.76 4.83 1dpuA7 ASN 226 HB2 -0.05 -0.16 0.10 -0.04 2.88 2.73 1dpuA7 ASN 226 HB3 -0.09 -0.08 0.14 -0.04 2.79 2.71 1dpuA7 ASN 226 HD21 -1.00 0.61 0.24 -0.04 7.03 6.84 1dpuA7 ASN 226 HD22 -1.54 -0.00 0.01 -0.04 7.74 6.17 1dpuA7 PHE 227 H 0.21 0.28 0.15 -0.55 8.34 8.43 1dpuA7 PHE 227 HA 0.07 0.12 0.39 -0.75 4.62 4.44 1dpuA7 PHE 227 HB2 0.16 0.05 0.15 -0.04 3.15 3.46 1dpuA7 PHE 227 HB3 0.04 -0.01 0.09 -0.04 3.06 3.14 1dpuA7 PHE 227 HD2 0.12 0.00 -0.15 -0.04 7.28 7.21 1dpuA7 PHE 227 HE2 0.01 -0.00 -0.04 -0.04 7.38 7.31 1dpuA7 PHE 227 HZ -0.00 0.08 -0.06 -0.04 7.32 7.30 1dpuA7 GLN 228 H 0.15 0.12 -0.18 -0.55 8.47 8.01 1dpuA7 GLN 228 HA 0.14 0.09 0.43 -0.75 4.36 4.27 1dpuA7 GLN 228 HB2 0.02 0.02 0.03 -0.04 2.15 2.18 1dpuA7 GLN 228 HB3 0.04 0.07 0.02 -0.04 2.02 2.10 1dpuA7 GLN 228 HG2 0.06 -0.02 -0.02 -0.04 2.40 2.37 1dpuA7 GLN 228 HG3 0.01 -0.00 0.04 -0.04 2.39 2.40 1dpuA7 GLN 228 HE21 -0.01 0.00 0.00 -0.04 6.97 6.93 1dpuA7 GLN 228 HE22 -0.01 0.03 -0.01 -0.04 7.69 7.67 1dpuA7 ASP 229 H 0.04 0.16 -0.40 -0.55 8.40 7.65 1dpuA7 ASP 229 HA 0.01 0.08 0.46 -0.75 4.63 4.43 1dpuA7 ASP 229 HB2 0.01 0.11 0.08 -0.04 2.71 2.87 1dpuA7 ASP 229 HB3 0.01 0.05 0.02 -0.04 2.70 2.73 1dpuA7 LEU 230 H 0.02 0.52 -0.17 -0.55 8.37 8.20 1dpuA7 LEU 230 HA -0.04 0.04 0.35 -0.75 4.35 3.95 1dpuA7 LEU 230 HB2 -0.06 0.06 0.04 -0.04 1.64 1.63 1dpuA7 LEU 230 HB3 -0.18 0.07 0.15 -0.04 1.64 1.64 1dpuA7 LEU 230 HG -0.24 -0.04 -0.02 -0.04 1.64 1.29 1dpuA7 LEU 230 HD13 -0.12 -0.01 -0.06 -0.04 0.93 0.70 1dpuA7 LEU 230 HD23 -0.08 0.02 -0.04 -0.04 0.89 0.76 1dpuA7 LYS 231 H -0.00 0.65 -0.05 -0.55 8.42 8.46 1dpuA7 LYS 231 HA -0.05 0.13 0.26 -0.75 4.32 3.90 1dpuA7 LYS 231 HB2 0.11 -0.07 0.03 -0.04 1.87 1.90 1dpuA7 LYS 231 HB3 0.11 -0.00 0.13 -0.04 1.79 1.99 1dpuA7 LYS 231 HG2 0.04 0.04 -0.24 -0.04 1.46 1.26 1dpuA7 LYS 231 HG3 0.03 0.08 -0.13 -0.04 1.46 1.40 1dpuA7 LYS 231 HD2 0.06 -0.02 -0.04 -0.04 1.69 1.64 1dpuA7 LYS 231 HD3 0.14 -0.09 -0.04 -0.04 1.68 1.64 1dpuA7 LYS 231 HE2 0.07 -0.05 -0.03 -0.04 2.99 2.94 1dpuA7 LYS 231 HE3 0.20 -0.02 -0.09 -0.04 2.99 3.04 1dpuA7 ASN 232 H 0.02 0.55 -0.28 -0.55 8.53 8.27 1dpuA7 ASN 232 HA 0.01 -0.01 0.33 -0.75 4.76 4.33 1dpuA7 ASN 232 HB2 0.01 0.06 0.17 -0.04 2.88 3.08 1dpuA7 ASN 232 HB3 0.01 -0.04 -0.03 -0.04 2.79 2.69 1dpuA7 ASN 232 HD21 0.03 0.49 0.07 -0.04 7.03 7.59 1dpuA7 ASN 232 HD22 0.02 -0.10 -0.02 -0.04 7.74 7.60 1dpuA7 GLN 233 H -0.01 0.55 -0.26 -0.55 8.47 8.21 1dpuA7 GLN 233 HA 0.01 0.02 0.58 -0.75 4.36 4.22 1dpuA7 GLN 233 HB2 -0.01 0.10 0.21 -0.04 2.15 2.41 1dpuA7 GLN 233 HB3 0.00 -0.08 0.04 -0.04 2.02 1.94 1dpuA7 GLN 233 HG2 0.00 -0.05 0.02 -0.04 2.40 2.34 1dpuA7 GLN 233 HG3 0.00 0.03 0.03 -0.04 2.39 2.41 1dpuA7 GLN 233 HE21 -0.01 0.39 -0.45 -0.04 6.97 6.86 1dpuA7 GLN 233 HE22 -0.00 -0.06 -0.19 -0.04 7.69 7.39 1dpuA7 LEU 234 H -0.04 0.77 0.03 -0.55 8.37 8.58 1dpuA7 LEU 234 HA 0.03 0.04 0.51 -0.75 4.35 4.18 1dpuA7 LEU 234 HB2 -0.15 0.08 0.13 -0.04 1.64 1.66 1dpuA7 LEU 234 HB3 -0.30 -0.14 0.10 -0.04 1.64 1.25 1dpuA7 LEU 234 HG -0.04 0.09 0.01 -0.04 1.64 1.66 1dpuA7 LEU 234 HD13 -0.06 -0.02 -0.10 -0.04 0.93 0.71 1dpuA7 LEU 234 HD23 0.07 0.00 -0.14 -0.04 0.89 0.78 1dpuA7 LYS 235 H 0.03 0.59 -0.14 -0.55 8.42 8.34 1dpuA7 LYS 235 HA -0.01 0.20 0.19 -0.75 4.32 3.96 1dpuA7 LYS 235 HB2 0.06 -0.10 0.09 -0.04 1.87 1.88 1dpuA7 LYS 235 HB3 0.03 -0.06 -0.00 -0.04 1.79 1.72 1dpuA7 LYS 235 HG2 0.02 0.33 0.04 -0.04 1.46 1.80 1dpuA7 LYS 235 HG3 0.03 -0.08 0.08 -0.04 1.46 1.45 1dpuA7 LYS 235 HD2 0.01 0.04 0.08 -0.04 1.69 1.79 1dpuA7 LYS 235 HD3 0.02 -0.11 0.03 -0.04 1.68 1.58 1dpuA7 LYS 235 HE2 0.01 -0.10 0.01 -0.04 2.99 2.87 1dpuA7 LYS 235 HE3 0.01 0.22 0.02 -0.04 2.99 3.20 1dpuA7 HIS 236 H 0.16 0.08 -0.31 -0.55 8.41 7.80 1dpuA7 HIS 236 HA -0.00 0.07 0.37 -0.75 4.63 4.31 1dpuA7 HIS 236 HB2 -0.01 -0.02 0.07 -0.04 3.26 3.26 1dpuA7 HIS 236 HB3 -0.01 0.02 0.05 -0.04 3.20 3.22 1dpuA7 HIS 236 HD2 -0.02 -0.04 -0.17 -0.04 6.97 6.70 1dpuA7 HIS 236 HE1 -0.02 0.02 -0.04 -0.04 7.75 7.67 1dpuA7 MET 237 H -0.42 0.68 -0.36 -0.55 8.47 7.81 1dpuA7 MET 237 HA -0.18 -0.03 0.67 -0.75 4.52 4.23 1dpuA7 MET 237 HB2 -0.30 0.24 0.17 -0.04 2.15 2.21 1dpuA7 MET 237 HB3 -0.20 -0.10 -0.02 -0.04 2.03 1.67 1dpuA7 MET 237 HG2 -1.06 -0.05 -0.09 -0.04 2.63 1.39 1dpuA7 MET 237 HG3 -0.29 0.01 -0.03 -0.04 2.56 2.20 1dpuA7 MET 237 HE3 -0.10 -0.01 -0.22 -0.04 2.10 1.74 1dpuA7 SER 238 H -0.04 0.25 0.13 -0.55 8.46 8.25 1dpuA7 SER 238 HA 0.00 0.19 0.41 -0.75 4.49 4.34 1dpuA7 SER 238 HB2 0.00 -0.21 0.06 -0.04 3.95 3.76 1dpuA7 SER 238 HB3 0.01 0.00 0.14 -0.04 3.93 4.05 1dpuA7 VAL 239 H 0.05 0.22 0.16 -0.55 8.24 8.12 1dpuA7 VAL 239 HA 0.26 0.13 0.32 -0.75 4.13 4.08 1dpuA7 VAL 239 HB 0.06 0.00 0.06 -0.04 2.12 2.20 1dpuA7 VAL 239 HG13 0.06 0.01 -0.01 -0.04 0.97 1.00 1dpuA7 VAL 239 HG23 0.05 0.03 0.09 -0.04 0.95 1.08 1dpuA7 SER 240 H 0.05 0.10 -0.20 -0.55 8.46 7.86 1dpuA7 SER 240 HA 0.07 0.09 0.40 -0.75 4.49 4.29 1dpuA7 SER 240 HB2 0.02 0.07 -0.06 -0.04 3.95 3.94 1dpuA7 SER 240 HB3 0.03 0.07 0.07 -0.04 3.93 4.05 1dpuA7 SER 241 H 0.01 0.08 -0.32 -0.55 8.46 7.68 1dpuA7 SER 241 HA -0.03 0.04 0.42 -0.75 4.49 4.17 1dpuA7 SER 241 HB2 -0.07 0.12 -0.01 -0.04 3.95 3.95 1dpuA7 SER 241 HB3 -0.05 -0.01 0.05 -0.04 3.93 3.88 1dpuA7 ILE 242 H -0.05 0.68 -0.21 -0.55 8.25 8.13 1dpuA7 ILE 242 HA -0.23 -0.01 0.42 -0.75 4.18 3.61 1dpuA7 ILE 242 HB -0.27 0.07 0.05 -0.04 1.89 1.71 1dpuA7 ILE 242 HG12 -0.14 0.20 -0.11 -0.04 1.49 1.40 1dpuA7 ILE 242 HG13 -0.21 0.00 -0.07 -0.04 1.21 0.89 1dpuA7 ILE 242 HG23 -1.20 -0.02 -0.05 -0.04 0.93 -0.37 1dpuA7 ILE 242 HD13 -0.22 -0.02 -0.08 -0.04 0.88 0.52 1dpuA7 LYS 243 H 0.14 0.60 -0.20 -0.55 8.42 8.40 1dpuA7 LYS 243 HA 0.29 0.00 0.40 -0.75 4.32 4.26 1dpuA7 LYS 243 HB2 0.27 0.06 0.10 -0.04 1.87 2.26 1dpuA7 LYS 243 HB3 0.11 0.07 0.19 -0.04 1.79 2.12 1dpuA7 LYS 243 HG2 0.08 -0.01 -0.02 -0.04 1.46 1.47 1dpuA7 LYS 243 HG3 0.10 -0.00 -0.11 -0.04 1.46 1.40 1dpuA7 LYS 243 HD2 0.24 -0.01 0.01 -0.04 1.69 1.89 1dpuA7 LYS 243 HD3 0.07 0.01 -0.02 -0.04 1.68 1.70 1dpuA7 LYS 243 HE2 0.19 -0.06 0.08 -0.04 2.99 3.16 1dpuA7 LYS 243 HE3 0.21 -0.00 -0.01 -0.04 2.99 3.15 1dpuA7 GLN 244 H 0.02 0.66 -0.06 -0.55 8.47 8.55 1dpuA7 GLN 244 HA 0.03 0.01 0.42 -0.75 4.36 4.06 1dpuA7 GLN 244 HB2 -0.02 0.11 0.20 -0.04 2.15 2.40 1dpuA7 GLN 244 HB3 -0.02 -0.05 0.03 -0.04 2.02 1.93 1dpuA7 GLN 244 HG2 0.01 -0.02 0.04 -0.04 2.40 2.39 1dpuA7 GLN 244 HG3 0.02 0.03 0.08 -0.04 2.39 2.48 1dpuA7 GLN 244 HE21 0.00 0.38 -0.45 -0.04 6.97 6.86 1dpuA7 GLN 244 HE22 -0.01 -0.07 -0.16 -0.04 7.69 7.41 1dpuA7 ALA 245 H -0.06 0.67 -0.14 -0.55 8.40 8.33 1dpuA7 ALA 245 HA 0.01 -0.06 0.41 -0.75 4.34 3.95 1dpuA7 ALA 245 HB3 -0.11 0.01 0.09 -0.04 1.41 1.36 1dpuA7 VAL 246 H -0.18 0.79 -0.06 -0.55 8.24 8.24 1dpuA7 VAL 246 HA -0.36 -0.02 0.35 -0.75 4.13 3.34 1dpuA7 VAL 246 HB -0.09 0.14 0.21 -0.04 2.12 2.33 1dpuA7 VAL 246 HG13 -0.27 -0.02 -0.13 -0.04 0.97 0.51 1dpuA7 VAL 246 HG23 -0.65 -0.03 0.00 -0.04 0.95 0.24 1dpuA7 ASP 247 H -0.01 0.71 -0.12 -0.55 8.40 8.43 1dpuA7 ASP 247 HA 0.02 -0.00 0.37 -0.75 4.63 4.26 1dpuA7 ASP 247 HB2 0.05 0.08 0.20 -0.04 2.71 2.99 1dpuA7 ASP 247 HB3 0.05 -0.04 0.02 -0.04 2.70 2.69 1dpuA7 PHE 248 H 0.14 0.74 -0.02 -0.55 8.34 8.64 1dpuA7 PHE 248 HA -0.05 -0.00 0.41 -0.75 4.62 4.22 1dpuA7 PHE 248 HB2 -0.04 0.00 0.13 -0.04 3.15 3.21 1dpuA7 PHE 248 HB3 -0.05 0.06 0.23 -0.04 3.06 3.26 1dpuA7 PHE 248 HD2 -0.02 0.01 -0.01 -0.04 7.28 7.21 1dpuA7 PHE 248 HE2 0.01 -0.02 -0.02 -0.04 7.38 7.31 1dpuA7 PHE 248 HZ 0.01 0.01 -0.00 -0.04 7.32 7.30 1dpuA7 LEU 249 H 0.08 0.77 0.02 -0.55 8.37 8.69 1dpuA7 LEU 249 HA -0.23 -0.03 0.29 -0.75 4.35 3.63 1dpuA7 LEU 249 HB2 -0.09 0.12 0.05 -0.04 1.64 1.67 1dpuA7 LEU 249 HB3 -0.00 -0.06 -0.08 -0.04 1.64 1.46 1dpuA7 LEU 249 HG 0.16 0.06 0.07 -0.04 1.64 1.89 1dpuA7 LEU 249 HD13 -0.04 0.00 -0.13 -0.04 0.93 0.72 1dpuA7 LEU 249 HD23 0.22 -0.01 -0.10 -0.04 0.89 0.96 1dpuA7 SER 250 H -0.10 0.67 -0.22 -0.55 8.46 8.27 1dpuA7 SER 250 HA -0.01 0.14 0.54 -0.75 4.49 4.41 1dpuA7 SER 250 HB2 -0.01 0.08 0.18 -0.04 3.95 4.15 1dpuA7 SER 250 HB3 0.05 -0.05 0.04 -0.04 3.93 3.93 1dpuA7 ASN 251 H -0.11 0.68 0.04 -0.55 8.53 8.60 1dpuA7 ASN 251 HA -0.07 -0.01 0.44 -0.75 4.76 4.37 1dpuA7 ASN 251 HB2 -0.14 0.10 0.25 -0.04 2.88 3.04 1dpuA7 ASN 251 HB3 -0.12 -0.06 0.05 -0.04 2.79 2.62 1dpuA7 ASN 251 HD21 -0.01 0.58 0.15 -0.04 7.03 7.70 1dpuA7 ASN 251 HD22 0.01 -0.11 0.03 -0.04 7.74 7.63 1dpuA7 GLU 252 H -0.45 0.66 -0.10 -0.55 8.60 8.16 1dpuA7 GLU 252 HA -0.38 0.03 0.43 -0.75 4.29 3.61 1dpuA7 GLU 252 HB2 -1.18 -0.00 0.06 -0.04 2.09 0.93 1dpuA7 GLU 252 HB3 -1.35 -0.04 0.13 -0.04 1.99 0.68 1dpuA7 GLU 252 HG2 -1.19 0.13 0.03 -0.04 2.34 1.27 1dpuA7 GLU 252 HG3 -1.49 -0.12 -0.05 -0.04 2.34 0.64 1dpuA7 GLY 253 H -0.16 0.54 -0.65 -0.55 8.43 7.61 1dpuA7 GLY 253 HA2 0.02 0.10 0.36 -0.51 4.01 3.98 1dpuA7 GLY 253 HA3 -0.00 -0.02 0.41 -0.51 4.01 3.89 1dpuA7 HIS 254 H -0.09 0.57 -0.14 -0.55 8.41 8.20 1dpuA7 HIS 254 HA -0.01 0.05 0.57 -0.75 4.63 4.48 1dpuA7 HIS 254 HB2 -0.08 -0.03 0.08 -0.04 3.26 3.19 1dpuA7 HIS 254 HB3 -0.04 -0.08 0.02 -0.04 3.20 3.05 1dpuA7 HIS 254 HD2 -0.06 -0.11 -0.06 -0.04 6.97 6.70 1dpuA7 HIS 254 HE1 -0.05 -0.01 0.01 -0.04 7.75 7.65 1dpuA7 ILE 255 H 0.04 0.30 -0.11 -0.55 8.25 7.93 1dpuA7 ILE 255 HA -0.08 0.23 0.75 -0.75 4.18 4.33 1dpuA7 ILE 255 HB -0.03 0.06 0.00 -0.04 1.89 1.89 1dpuA7 ILE 255 HG12 -0.09 -0.13 -0.37 -0.04 1.49 0.86 1dpuA7 ILE 255 HG13 -0.02 0.04 -0.35 -0.04 1.21 0.84 1dpuA7 ILE 255 HG23 -0.05 -0.02 -0.30 -0.04 0.93 0.52 1dpuA7 ILE 255 HD13 -0.52 -0.01 -0.09 -0.04 0.88 0.22 1dpuA7 TYR 256 H -0.35 0.78 0.36 -0.55 8.29 8.54 1dpuA7 TYR 256 HA 0.18 0.04 0.48 -0.75 4.56 4.50 1dpuA7 TYR 256 HB2 0.06 -0.00 0.11 -0.04 3.06 3.19 1dpuA7 TYR 256 HB3 0.07 0.07 -0.06 -0.04 2.98 3.01 1dpuA7 TYR 256 HD2 0.04 0.08 -0.47 -0.04 7.15 6.76 1dpuA7 TYR 256 HE2 0.03 -0.02 -0.34 -0.04 6.85 6.48 1dpuA7 SER 257 H 0.24 0.11 0.15 -0.55 8.46 8.42 1dpuA7 SER 257 HA -0.22 0.21 0.73 -0.75 4.49 4.45 1dpuA7 SER 257 HB2 -0.13 0.09 -0.26 -0.04 3.95 3.61 1dpuA7 SER 257 HB3 -0.26 -0.00 0.07 -0.04 3.93 3.70 1dpuA7 THR 258 H -0.03 0.68 0.32 -0.55 8.28 8.71 1dpuA7 THR 258 HA 0.12 0.13 0.64 -0.75 4.39 4.52 1dpuA7 THR 258 HB 0.02 -0.01 0.03 -0.04 4.32 4.32 1dpuA7 THR 258 HG23 0.14 0.02 -0.14 -0.04 1.22 1.20 1dpuA7 VAL 259 H -0.10 0.24 0.19 -0.55 8.24 8.01 1dpuA7 VAL 259 HA -0.08 0.12 0.45 -0.75 4.13 3.87 1dpuA7 VAL 259 HB -0.20 -0.04 0.05 -0.04 2.12 1.89 1dpuA7 VAL 259 HG13 -0.12 0.02 0.03 -0.04 0.97 0.85 1dpuA7 VAL 259 HG23 -0.70 0.03 0.04 -0.04 0.95 0.28 1dpuA7 ASP 260 H -0.09 0.30 -0.01 -0.55 8.40 8.04 1dpuA7 ASP 260 HA -0.03 0.16 0.27 -0.75 4.63 4.27 1dpuA7 ASP 260 HB2 0.00 -0.12 0.10 -0.04 2.71 2.66 1dpuA7 ASP 260 HB3 -0.03 0.20 -0.04 -0.04 2.70 2.78 1dpuA7 ASP 261 H -0.02 0.17 0.05 -0.55 8.40 8.05 1dpuA7 ASP 261 HA -0.12 0.11 0.29 -0.75 4.63 4.16 1dpuA7 ASP 261 HB2 -0.00 -0.07 0.13 -0.04 2.71 2.73 1dpuA7 ASP 261 HB3 0.04 0.04 0.02 -0.04 2.70 2.76 1dpuA7 ASP 262 H -0.03 0.10 -0.18 -0.55 8.40 7.74 1dpuA7 ASP 262 HA -0.03 0.12 0.35 -0.75 4.63 4.31 1dpuA7 ASP 262 HB2 -0.02 0.06 0.14 -0.04 2.71 2.85 1dpuA7 ASP 262 HB3 0.03 -0.19 0.24 -0.04 2.70 2.73 1dpuA7 HIS 263 H -0.50 0.66 -0.42 -0.55 8.41 7.60 1dpuA7 HIS 263 HA -0.07 0.10 0.13 -0.75 4.63 4.04 1dpuA7 HIS 263 HB2 -0.13 -0.13 0.11 -0.04 3.26 3.07 1dpuA7 HIS 263 HB3 -0.07 0.31 0.14 -0.04 3.20 3.54 1dpuA7 HIS 263 HD2 -0.01 0.20 -0.26 -0.04 6.97 6.85 1dpuA7 HIS 263 HE1 -0.02 -0.04 -0.07 -0.04 7.75 7.57 1dpuA7 PHE 264 H 0.10 0.58 0.23 -0.55 8.34 8.69 1dpuA7 PHE 264 HA -0.03 0.29 0.93 -0.75 4.62 5.06 1dpuA7 PHE 264 HB2 -0.05 -0.06 0.06 -0.04 3.15 3.06 1dpuA7 PHE 264 HB3 -0.09 0.06 0.04 -0.04 3.06 3.03 1dpuA7 PHE 264 HD2 0.01 0.01 -0.19 -0.04 7.28 7.07 1dpuA7 PHE 264 HE2 0.16 -0.09 -0.07 -0.04 7.38 7.33 1dpuA7 PHE 264 HZ 0.13 -0.09 -0.10 -0.04 7.32 7.22 1dpuA7 LYS 265 H -0.24 0.79 0.48 -0.55 8.42 8.89 1dpuA7 LYS 265 HA -0.10 0.19 0.59 -0.75 4.32 4.25 1dpuA7 LYS 265 HB2 -0.21 -0.03 0.01 -0.04 1.87 1.60 1dpuA7 LYS 265 HB3 -0.08 0.10 0.16 -0.04 1.79 1.93 1dpuA7 LYS 265 HG2 -0.00 0.08 0.22 -0.04 1.46 1.72 1dpuA7 LYS 265 HG3 0.01 -0.15 -0.34 -0.04 1.46 0.94 1dpuA7 LYS 265 HD2 0.05 0.08 -0.10 -0.04 1.69 1.68 1dpuA7 LYS 265 HD3 0.09 -0.04 -0.02 -0.04 1.68 1.67 1dpuA7 LYS 265 HE2 0.05 -0.06 0.02 -0.04 2.99 2.97 1dpuA7 LYS 265 HE3 0.03 0.01 0.08 -0.04 2.99 3.07 1dpuA7 SER 266 H -0.12 0.26 0.14 -0.55 8.46 8.19 1dpuA7 SER 266 HA -0.14 0.16 0.82 -0.75 4.49 4.57 1dpuA7 SER 266 HB2 -0.05 -0.06 -0.07 -0.04 3.95 3.73 1dpuA7 SER 266 HB3 -0.02 0.06 0.03 -0.04 3.93 3.96 1dpuA7 THR 267 H 0.07 0.25 0.07 -0.55 8.28 8.13 1dpuA7 THR 267 HA 0.31 0.16 0.50 -0.75 4.39 4.60 1dpuA7 THR 267 HB 0.23 0.08 0.00 -0.04 4.32 4.59 1dpuA7 THR 267 HG23 0.10 0.06 0.13 -0.04 1.22 1.47 1dpuA7 ASP 268 H 0.06 0.16 0.05 -0.55 8.40 8.13 1dpuA7 ASP 268 HA 0.03 0.01 0.39 -0.75 4.63 4.30 1dpuA7 ASP 268 HB2 0.01 -0.01 0.05 -0.04 2.71 2.71 1dpuA7 ASP 268 HB3 0.00 -0.02 -0.03 -0.04 2.70 2.61 1dpuA7 ALA 269 H 0.05 0.77 0.14 -0.55 8.40 8.82 1dpuA7 ALA 269 HA 0.02 0.06 0.45 -0.75 4.34 4.12 1dpuA7 ALA 269 HB3 0.04 0.02 0.15 -0.04 1.41 1.57 1dpuA7 GLU 270 H 0.02 0.58 -0.13 -0.55 8.60 8.53 1dpuA7 GLU 270 HA 0.02 0.13 0.26 -0.75 4.29 3.94 1dpuA7 GLU 270 HB2 0.01 0.01 0.06 -0.04 2.09 2.13 1dpuA7 GLU 270 HB3 0.00 -0.01 0.03 -0.04 1.99 1.97 1dpuA7 GLU 270 HG2 0.02 0.10 -0.12 -0.04 2.34 2.30 1dpuA7 GLU 270 HG3 0.01 -0.02 -0.01 -0.04 2.34 2.28