============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 8 1.000 7.371 -0.518 0.802 -99.200 -91.000 TYR 16 0.840 -1.485 -2.304 4.671 -99.200 -91.000 HIS 22 0.900 -11.915 8.625 6.362 -99.200 -91.000 HIS 33 0.900 15.318 5.392 5.759 -99.200 -91.000 TRP 39 1.040 2.440 1.399 -2.315 -99.200 -91.000 TRP6 39 1.020 2.586 0.579 -0.111 -99.200 -91.000 TYR 53 0.840 -4.122 2.159 -7.923 -99.200 -91.000 PHE 55 1.000 3.094 10.681 -5.460 -99.200 -91.000 TYR 77 0.840 -4.945 -2.336 -3.373 -99.200 -91.000 PHE 91 1.000 -9.247 -9.405 5.140 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pd6A27 ASP 208 H -0.02 0.14 0.01 -0.55 8.40 7.98 1pd6A27 ASP 208 HA -0.02 -0.10 0.18 -0.75 4.63 3.94 1pd6A27 ASP 208 HB2 -0.01 -0.01 -0.02 -0.04 2.71 2.63 1pd6A27 ASP 208 HB3 -0.01 0.01 -0.07 -0.04 2.70 2.59 1pd6A27 GLU 209 H -0.04 0.09 0.04 -0.55 8.60 8.14 1pd6A27 GLU 209 HA -0.05 0.13 0.56 -0.75 4.29 4.18 1pd6A27 GLU 209 HB2 -0.09 0.18 -0.15 -0.04 2.09 2.00 1pd6A27 GLU 209 HB3 -0.07 0.02 -0.02 -0.04 1.99 1.87 1pd6A27 GLU 209 HG2 -0.04 -0.03 0.13 -0.04 2.34 2.35 1pd6A27 GLU 209 HG3 -0.08 -0.08 -0.28 -0.04 2.34 1.86 1pd6A27 LYS 210 H -0.03 0.16 0.25 -0.55 8.42 8.24 1pd6A27 LYS 210 HA -0.00 0.19 0.98 -0.75 4.32 4.74 1pd6A27 LYS 210 HB2 -0.00 -0.06 0.23 -0.04 1.87 2.00 1pd6A27 LYS 210 HB3 0.01 0.00 0.11 -0.04 1.79 1.87 1pd6A27 LYS 210 HG2 0.00 0.02 -0.15 -0.04 1.46 1.30 1pd6A27 LYS 210 HG3 -0.01 0.11 -0.30 -0.04 1.46 1.23 1pd6A27 LYS 210 HD2 0.00 0.00 0.02 -0.04 1.69 1.67 1pd6A27 LYS 210 HD3 0.01 -0.01 0.00 -0.04 1.68 1.64 1pd6A27 LYS 210 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.89 1pd6A27 LYS 210 HE3 -0.00 0.02 -0.05 -0.04 2.99 2.92 1pd6A27 LYS 211 H -0.01 0.04 0.25 -0.55 8.42 8.15 1pd6A27 LYS 211 HA 0.01 0.11 0.63 -0.75 4.32 4.31 1pd6A27 LYS 211 HB2 0.01 -0.03 0.17 -0.04 1.87 1.98 1pd6A27 LYS 211 HB3 -0.00 -0.02 0.21 -0.04 1.79 1.94 1pd6A27 LYS 211 HG2 0.02 -0.03 0.10 -0.04 1.46 1.51 1pd6A27 LYS 211 HG3 0.00 0.27 0.06 -0.04 1.46 1.75 1pd6A27 LYS 211 HD2 0.04 -0.17 0.26 -0.04 1.69 1.77 1pd6A27 LYS 211 HD3 0.04 -0.01 0.13 -0.04 1.68 1.79 1pd6A27 LYS 211 HE2 0.06 0.01 0.08 -0.04 2.99 3.10 1pd6A27 LYS 211 HE3 0.08 -0.13 0.15 -0.04 2.99 3.05 1pd6A27 SER 212 H 0.01 0.06 0.18 -0.55 8.46 8.17 1pd6A27 SER 212 HA -0.17 0.06 0.38 -0.75 4.49 4.00 1pd6A27 SER 212 HB2 0.02 -0.01 0.11 -0.04 3.95 4.03 1pd6A27 SER 212 HB3 0.03 0.20 -0.07 -0.04 3.93 4.04 1pd6A27 THR 213 H -0.51 0.06 -0.14 -0.55 8.28 7.14 1pd6A27 THR 213 HA -0.15 0.16 0.33 -0.75 4.39 3.98 1pd6A27 THR 213 HB -0.35 0.23 -0.34 -0.04 4.32 3.81 1pd6A27 THR 213 HG23 -1.00 0.01 -0.29 -0.04 1.22 -0.10 1pd6A27 ALA 214 H -0.03 0.18 0.03 -0.55 8.40 8.03 1pd6A27 ALA 214 HA 0.06 0.22 0.36 -0.75 4.34 4.22 1pd6A27 ALA 214 HB3 0.08 -0.02 0.13 -0.04 1.41 1.55 1pd6A27 PHE 215 H 0.18 0.44 -1.50 -0.55 8.34 6.91 1pd6A27 PHE 215 HA 0.03 -0.14 0.92 -0.75 4.62 4.68 1pd6A27 PHE 215 HB2 -0.01 -0.02 -0.17 -0.04 3.15 2.91 1pd6A27 PHE 215 HB3 0.05 0.09 -0.41 -0.04 3.06 2.75 1pd6A27 PHE 215 HD2 -0.02 -0.12 -0.56 -0.04 7.28 6.53 1pd6A27 PHE 215 HE2 -0.81 0.04 -0.25 -0.04 7.38 6.32 1pd6A27 PHE 215 HZ -0.87 0.15 -0.16 -0.04 7.32 6.40 1pd6A27 GLN 216 H 0.13 -0.04 0.06 -0.55 8.47 8.08 1pd6A27 GLN 216 HA 0.09 0.03 0.28 -0.75 4.36 4.01 1pd6A27 GLN 216 HB2 0.11 -0.03 -0.62 -0.04 2.15 1.56 1pd6A27 GLN 216 HB3 0.08 -0.01 -0.05 -0.04 2.02 1.99 1pd6A27 GLN 216 HG2 0.07 -0.01 -0.04 -0.04 2.40 2.38 1pd6A27 GLN 216 HG3 0.09 -0.03 -0.02 -0.04 2.39 2.39 1pd6A27 GLN 216 HE21 0.10 -0.00 -0.02 -0.04 6.97 7.01 1pd6A27 GLN 216 HE22 0.08 -0.02 -0.02 -0.04 7.69 7.69 1pd6A27 LYS 217 H 0.12 0.66 0.00 -0.55 8.42 8.65 1pd6A27 LYS 217 HA 0.11 0.20 0.77 -0.75 4.32 4.65 1pd6A27 LYS 217 HB2 0.07 0.06 -0.14 -0.04 1.87 1.82 1pd6A27 LYS 217 HB3 0.08 -0.12 0.06 -0.04 1.79 1.76 1pd6A27 LYS 217 HG2 0.11 0.06 -0.61 -0.04 1.46 0.98 1pd6A27 LYS 217 HG3 0.08 0.05 -0.04 -0.04 1.46 1.50 1pd6A27 LYS 217 HD2 0.05 0.01 -0.06 -0.04 1.69 1.64 1pd6A27 LYS 217 HD3 0.05 -0.07 -0.10 -0.04 1.68 1.52 1pd6A27 LYS 217 HE2 0.06 -0.04 -0.16 -0.04 2.99 2.81 1pd6A27 LYS 217 HE3 0.05 0.05 -0.07 -0.04 2.99 2.98 1pd6A27 LYS 218 H 0.16 0.22 0.11 -0.55 8.42 8.35 1pd6A27 LYS 218 HA 0.36 0.07 0.96 -0.75 4.32 4.96 1pd6A27 LYS 218 HB2 0.45 -0.04 0.03 -0.04 1.87 2.27 1pd6A27 LYS 218 HB3 0.18 -0.10 0.08 -0.04 1.79 1.91 1pd6A27 LYS 218 HG2 0.36 0.25 -0.19 -0.04 1.46 1.84 1pd6A27 LYS 218 HG3 0.15 -0.06 -0.08 -0.04 1.46 1.43 1pd6A27 LYS 218 HD2 0.07 -0.11 -0.00 -0.04 1.69 1.61 1pd6A27 LYS 218 HD3 0.15 -0.10 -0.03 -0.04 1.68 1.66 1pd6A27 LYS 218 HE2 0.10 -0.08 -0.03 -0.04 2.99 2.93 1pd6A27 LYS 218 HE3 0.20 0.40 -0.17 -0.04 2.99 3.39 1pd6A27 LEU 219 H 0.38 0.28 0.26 -0.55 8.37 8.74 1pd6A27 LEU 219 HA 0.10 0.00 0.41 -0.75 4.35 4.10 1pd6A27 LEU 219 HB2 -0.14 0.06 0.21 -0.04 1.64 1.73 1pd6A27 LEU 219 HB3 -0.31 -0.03 0.13 -0.04 1.64 1.39 1pd6A27 LEU 219 HG 0.02 0.19 0.01 -0.04 1.64 1.81 1pd6A27 LEU 219 HD13 -0.25 -0.06 0.11 -0.04 0.93 0.70 1pd6A27 LEU 219 HD23 -0.02 -0.03 0.02 -0.04 0.89 0.82 1pd6A27 GLU 220 H 0.05 0.03 0.14 -0.55 8.60 8.27 1pd6A27 GLU 220 HA 0.12 0.12 0.36 -0.75 4.29 4.14 1pd6A27 GLU 220 HB2 0.07 0.04 0.07 -0.04 2.09 2.22 1pd6A27 GLU 220 HB3 0.04 -0.00 0.15 -0.04 1.99 2.14 1pd6A27 GLU 220 HG2 -0.02 -0.07 0.08 -0.04 2.34 2.29 1pd6A27 GLU 220 HG3 0.11 -0.08 -0.16 -0.04 2.34 2.16 1pd6A27 PRO 221 HA 0.16 0.12 0.47 -0.51 4.44 4.67 1pd6A27 PRO 221 HB2 0.09 -0.03 0.23 -0.04 2.28 2.53 1pd6A27 PRO 221 HB3 0.08 0.17 0.27 -0.04 2.02 2.50 1pd6A27 PRO 221 HG2 0.07 -0.01 0.12 -0.04 2.03 2.16 1pd6A27 PRO 221 HG3 0.09 0.16 0.14 -0.04 2.03 2.37 1pd6A27 PRO 221 HD2 0.08 0.06 0.17 -0.04 3.68 3.95 1pd6A27 PRO 221 HD3 0.10 0.14 0.22 -0.04 3.65 4.07 1pd6A27 ALA 222 H 0.31 0.74 -0.80 -0.55 8.40 8.10 1pd6A27 ALA 222 HA 0.32 0.18 0.63 -0.75 4.34 4.72 1pd6A27 ALA 222 HB3 0.04 -0.02 -0.08 -0.04 1.41 1.31 1pd6A27 TYR 223 H 0.40 0.74 0.27 -0.55 8.29 9.15 1pd6A27 TYR 223 HA 0.06 0.06 0.65 -0.75 4.56 4.58 1pd6A27 TYR 223 HB2 0.05 -0.00 0.15 -0.04 3.06 3.21 1pd6A27 TYR 223 HB3 0.02 -0.03 -0.02 -0.04 2.98 2.91 1pd6A27 TYR 223 HD2 0.05 -0.08 -0.08 -0.04 7.15 7.00 1pd6A27 TYR 223 HE2 0.12 0.07 -0.19 -0.04 6.85 6.81 1pd6A27 GLN 224 H 0.06 0.17 0.16 -0.55 8.47 8.32 1pd6A27 GLN 224 HA 0.14 0.52 1.03 -0.75 4.36 5.29 1pd6A27 GLN 224 HB2 0.02 -0.02 0.14 -0.04 2.15 2.26 1pd6A27 GLN 224 HB3 0.05 -0.05 -0.11 -0.04 2.02 1.87 1pd6A27 GLN 224 HG2 0.08 -0.04 -0.21 -0.04 2.40 2.20 1pd6A27 GLN 224 HG3 0.05 0.15 -0.22 -0.04 2.39 2.33 1pd6A27 GLN 224 HE21 -0.05 -0.02 -0.12 -0.04 6.97 6.74 1pd6A27 GLN 224 HE22 -0.05 -0.01 -0.07 -0.04 7.69 7.52 1pd6A27 VAL 225 H 0.06 0.80 0.32 -0.55 8.24 8.88 1pd6A27 VAL 225 HA 0.02 0.03 0.41 -0.75 4.13 3.83 1pd6A27 VAL 225 HB 0.01 -0.18 -0.12 -0.04 2.12 1.79 1pd6A27 VAL 225 HG13 -0.01 0.09 -0.32 -0.04 0.97 0.69 1pd6A27 VAL 225 HG23 -0.04 0.01 -0.21 -0.04 0.95 0.67 1pd6A27 SER 226 H 0.04 0.19 -0.00 -0.55 8.46 8.15 1pd6A27 SER 226 HA 0.01 0.13 0.74 -0.75 4.49 4.62 1pd6A27 SER 226 HB2 0.16 0.01 0.13 -0.04 3.95 4.21 1pd6A27 SER 226 HB3 -0.04 0.06 0.11 -0.04 3.93 4.01 1pd6A27 LYS 227 H 0.02 0.89 0.38 -0.55 8.42 9.16 1pd6A27 LYS 227 HA 0.01 -0.06 0.47 -0.75 4.32 3.99 1pd6A27 LYS 227 HB2 0.01 -0.31 0.13 -0.04 1.87 1.65 1pd6A27 LYS 227 HB3 0.01 0.27 0.10 -0.04 1.79 2.12 1pd6A27 LYS 227 HG2 0.01 0.24 0.15 -0.04 1.46 1.81 1pd6A27 LYS 227 HG3 0.01 -0.03 -0.19 -0.04 1.46 1.21 1pd6A27 LYS 227 HD2 0.00 -0.13 0.07 -0.04 1.69 1.60 1pd6A27 LYS 227 HD3 0.00 0.07 0.03 -0.04 1.68 1.74 1pd6A27 LYS 227 HE2 0.01 -0.29 0.04 -0.04 2.99 2.71 1pd6A27 LYS 227 HE3 0.00 0.06 0.02 -0.04 2.99 3.04 1pd6A27 GLY 228 H 0.01 0.30 0.29 -0.55 8.43 8.48 1pd6A27 GLY 228 HA2 -0.00 -0.13 0.40 -0.51 4.01 3.77 1pd6A27 GLY 228 HA3 0.01 0.13 0.37 -0.51 4.01 4.02 1pd6A27 HIS 229 H 0.09 0.52 -0.88 -0.55 8.41 7.60 1pd6A27 HIS 229 HA -0.02 0.10 0.56 -0.75 4.63 4.52 1pd6A27 HIS 229 HB2 -0.02 0.01 -0.05 -0.04 3.26 3.16 1pd6A27 HIS 229 HB3 -0.02 0.01 0.01 -0.04 3.20 3.16 1pd6A27 HIS 229 HD2 -0.03 -0.02 0.04 -0.04 6.97 6.91 1pd6A27 HIS 229 HE1 -0.02 -0.02 0.03 -0.04 7.75 7.70 1pd6A27 LYS 230 H -0.01 -0.14 -0.45 -0.55 8.42 7.27 1pd6A27 LYS 230 HA -0.06 0.07 0.49 -0.75 4.32 4.07 1pd6A27 LYS 230 HB2 -0.17 0.20 0.24 -0.04 1.87 2.11 1pd6A27 LYS 230 HB3 -0.10 -0.01 -0.24 -0.04 1.79 1.39 1pd6A27 LYS 230 HG2 -0.09 -0.15 -0.08 -0.04 1.46 1.11 1pd6A27 LYS 230 HG3 -0.11 0.02 -0.47 -0.04 1.46 0.86 1pd6A27 LYS 230 HD2 -0.16 0.06 -0.11 -0.04 1.69 1.44 1pd6A27 LYS 230 HD3 -0.11 -0.02 -0.16 -0.04 1.68 1.36 1pd6A27 LYS 230 HE2 -0.08 0.03 -0.05 -0.04 2.99 2.84 1pd6A27 LYS 230 HE3 -0.09 -0.00 -0.05 -0.04 2.99 2.81 1pd6A27 ILE 231 H -0.05 0.15 0.15 -0.55 8.25 7.96 1pd6A27 ILE 231 HA -0.02 0.14 0.76 -0.75 4.18 4.31 1pd6A27 ILE 231 HB -0.01 -0.17 0.01 -0.04 1.89 1.68 1pd6A27 ILE 231 HG12 0.04 0.06 -0.43 -0.04 1.49 1.12 1pd6A27 ILE 231 HG13 0.01 0.05 -0.05 -0.04 1.21 1.18 1pd6A27 ILE 231 HG23 -0.10 -0.01 -0.01 -0.04 0.93 0.77 1pd6A27 ILE 231 HD13 0.09 -0.03 -0.40 -0.04 0.88 0.50 1pd6A27 ARG 232 H -0.04 0.18 0.18 -0.55 8.46 8.22 1pd6A27 ARG 232 HA -0.10 0.17 0.71 -0.75 4.34 4.37 1pd6A27 ARG 232 HB2 -0.06 -0.02 0.07 -0.04 1.90 1.84 1pd6A27 ARG 232 HB3 -0.08 -0.02 -0.16 -0.04 1.80 1.50 1pd6A27 ARG 232 HG2 -0.09 -0.00 -0.15 -0.04 1.67 1.39 1pd6A27 ARG 232 HG3 -0.07 0.10 -0.02 -0.04 1.67 1.64 1pd6A27 ARG 232 HD2 -0.06 0.08 -0.01 -0.04 3.22 3.19 1pd6A27 ARG 232 HD3 -0.04 -0.04 -0.00 -0.04 3.22 3.09 1pd6A27 LEU 233 H -0.23 0.65 0.05 -0.55 8.37 8.29 1pd6A27 LEU 233 HA 0.31 0.17 0.88 -0.75 4.35 4.96 1pd6A27 LEU 233 HB2 -0.93 -0.04 0.29 -0.04 1.64 0.92 1pd6A27 LEU 233 HB3 -0.46 0.04 0.07 -0.04 1.64 1.25 1pd6A27 LEU 233 HG 0.19 0.02 -0.05 -0.04 1.64 1.75 1pd6A27 LEU 233 HD13 -0.05 0.09 -0.16 -0.04 0.93 0.77 1pd6A27 LEU 233 HD23 0.18 0.00 -0.06 -0.04 0.89 0.97 1pd6A27 THR 234 H -0.04 0.27 0.09 -0.55 8.28 8.05 1pd6A27 THR 234 HA 0.06 0.25 0.86 -0.75 4.39 4.80 1pd6A27 THR 234 HB -0.05 -0.02 0.11 -0.04 4.32 4.31 1pd6A27 THR 234 HG23 0.02 0.02 -0.09 -0.04 1.22 1.12 1pd6A27 VAL 235 H 0.13 0.83 0.46 -0.55 8.24 9.11 1pd6A27 VAL 235 HA 0.20 0.10 0.74 -0.75 4.13 4.43 1pd6A27 VAL 235 HB 0.22 0.03 -0.18 -0.04 2.12 2.15 1pd6A27 VAL 235 HG13 0.86 -0.00 -0.33 -0.04 0.97 1.45 1pd6A27 VAL 235 HG23 -0.24 -0.06 -0.09 -0.04 0.95 0.51 1pd6A27 GLU 236 H 0.10 1.07 0.30 -0.55 8.60 9.52 1pd6A27 GLU 236 HA -0.00 0.11 0.89 -0.75 4.29 4.54 1pd6A27 GLU 236 HB2 0.03 0.03 0.10 -0.04 2.09 2.21 1pd6A27 GLU 236 HB3 0.06 -0.12 0.23 -0.04 1.99 2.11 1pd6A27 GLU 236 HG2 0.01 0.04 -0.07 -0.04 2.34 2.28 1pd6A27 GLU 236 HG3 -0.02 0.05 0.07 -0.04 2.34 2.40 1pd6A27 LEU 237 H -0.04 0.36 0.11 -0.55 8.37 8.25 1pd6A27 LEU 237 HA -0.11 -0.01 0.73 -0.75 4.35 4.21 1pd6A27 LEU 237 HB2 -0.06 0.73 0.32 -0.04 1.64 2.59 1pd6A27 LEU 237 HB3 0.04 -0.59 -0.01 -0.04 1.64 1.04 1pd6A27 LEU 237 HG -0.61 0.00 -0.05 -0.04 1.64 0.95 1pd6A27 LEU 237 HD13 -0.07 0.06 -0.10 -0.04 0.93 0.78 1pd6A27 LEU 237 HD23 -0.15 -0.03 -0.03 -0.04 0.89 0.64 1pd6A27 ALA 238 H 0.10 0.69 0.51 -0.55 8.40 9.16 1pd6A27 ALA 238 HA 0.16 0.17 0.64 -0.75 4.34 4.55 1pd6A27 ALA 238 HB3 0.06 0.07 -0.09 -0.04 1.41 1.41 1pd6A27 ASP 239 H 0.06 0.18 0.13 -0.55 8.40 8.22 1pd6A27 ASP 239 HA -0.08 0.15 0.45 -0.75 4.63 4.40 1pd6A27 ASP 239 HB2 0.03 -0.01 0.04 -0.04 2.71 2.72 1pd6A27 ASP 239 HB3 0.01 -0.03 -0.08 -0.04 2.70 2.56 1pd6A27 HIS 240 H 0.15 -0.04 -0.48 -0.55 8.41 7.49 1pd6A27 HIS 240 HA -0.02 0.12 0.36 -0.75 4.63 4.34 1pd6A27 HIS 240 HB2 0.00 0.22 0.23 -0.04 3.26 3.68 1pd6A27 HIS 240 HB3 0.00 -0.07 0.01 -0.04 3.20 3.09 1pd6A27 HIS 240 HD2 0.00 -0.04 -0.05 -0.04 6.97 6.84 1pd6A27 HIS 240 HE1 0.01 -0.05 0.03 -0.04 7.75 7.70 1pd6A27 ASP 241 H 0.10 0.57 0.03 -0.55 8.40 8.54 1pd6A27 ASP 241 HA 0.05 0.21 0.87 -0.75 4.63 5.01 1pd6A27 ASP 241 HB2 0.06 -0.03 -0.03 -0.04 2.71 2.67 1pd6A27 ASP 241 HB3 0.04 0.03 0.17 -0.04 2.70 2.90 1pd6A27 ALA 242 H 0.03 0.17 -0.48 -0.55 8.40 7.58 1pd6A27 ALA 242 HA 0.01 0.20 0.88 -0.75 4.34 4.68 1pd6A27 ALA 242 HB3 0.01 0.01 -0.09 -0.04 1.41 1.30 1pd6A27 GLU 243 H -0.01 0.12 0.10 -0.55 8.60 8.27 1pd6A27 GLU 243 HA 0.01 0.07 0.45 -0.75 4.29 4.07 1pd6A27 GLU 243 HB2 -0.04 -0.04 0.08 -0.04 2.09 2.05 1pd6A27 GLU 243 HB3 -0.13 0.07 0.01 -0.04 1.99 1.89 1pd6A27 GLU 243 HG2 -0.15 0.03 0.02 -0.04 2.34 2.20 1pd6A27 GLU 243 HG3 -0.10 0.03 -0.01 -0.04 2.34 2.22 1pd6A27 VAL 244 H 0.18 0.14 0.17 -0.55 8.24 8.18 1pd6A27 VAL 244 HA 0.11 0.12 0.94 -0.75 4.13 4.54 1pd6A27 VAL 244 HB 0.23 0.08 -0.09 -0.04 2.12 2.30 1pd6A27 VAL 244 HG13 -0.10 0.00 -0.17 -0.04 0.97 0.67 1pd6A27 VAL 244 HG23 0.72 -0.00 -0.01 -0.04 0.95 1.61 1pd6A27 LYS 245 H -0.06 0.58 0.41 -0.55 8.42 8.80 1pd6A27 LYS 245 HA 0.25 0.24 0.91 -0.75 4.32 4.96 1pd6A27 LYS 245 HB2 -0.06 -0.13 0.03 -0.04 1.87 1.67 1pd6A27 LYS 245 HB3 -0.01 0.18 0.15 -0.04 1.79 2.07 1pd6A27 LYS 245 HG2 0.01 -0.06 -0.13 -0.04 1.46 1.24 1pd6A27 LYS 245 HG3 -0.00 -0.06 -0.03 -0.04 1.46 1.32 1pd6A27 LYS 245 HD2 0.09 0.08 0.08 -0.04 1.69 1.90 1pd6A27 LYS 245 HD3 0.12 0.11 -0.30 -0.04 1.68 1.56 1pd6A27 LYS 245 HE2 0.02 -0.04 -0.04 -0.04 2.99 2.89 1pd6A27 LYS 245 HE3 0.04 -0.01 -0.13 -0.04 2.99 2.85 1pd6A27 TRP 246 H 0.23 0.58 0.34 -0.55 7.97 8.58 1pd6A27 TRP 246 HA -0.02 0.03 0.86 -0.75 4.62 4.73 1pd6A27 TRP 246 HB2 0.03 -0.03 0.06 -0.04 3.23 3.25 1pd6A27 TRP 246 HB3 0.05 0.11 0.21 -0.04 3.23 3.56 1pd6A27 TRP 246 HD1 0.13 0.14 -0.39 -0.04 7.22 7.05 1pd6A27 TRP 246 HE1 0.18 -0.01 -0.30 -0.04 10.20 10.04 1pd6A27 TRP 246 HE3 0.10 0.17 -0.09 -0.04 7.59 7.73 1pd6A27 TRP 246 HZ2 0.12 -0.05 -0.24 -0.04 7.44 7.23 1pd6A27 TRP 246 HZ3 0.25 0.02 -0.12 -0.04 7.13 7.24 1pd6A27 TRP 246 HH2 0.39 -0.01 -0.27 -0.04 7.19 7.26 1pd6A27 LEU 247 H 0.11 0.97 0.27 -0.55 8.37 9.17 1pd6A27 LEU 247 HA -0.16 0.01 0.90 -0.75 4.35 4.34 1pd6A27 LEU 247 HB2 -0.11 -0.08 -0.27 -0.04 1.64 1.15 1pd6A27 LEU 247 HB3 -0.10 -0.07 -0.24 -0.04 1.64 1.19 1pd6A27 LEU 247 HG -0.12 -0.06 -0.22 -0.04 1.64 1.20 1pd6A27 LEU 247 HD13 -0.09 0.01 -0.37 -0.04 0.93 0.44 1pd6A27 LEU 247 HD23 -0.11 0.09 0.01 -0.04 0.89 0.84 1pd6A27 LYS 248 H -0.24 1.08 0.26 -0.55 8.42 8.96 1pd6A27 LYS 248 HA -0.37 0.24 1.23 -0.75 4.32 4.67 1pd6A27 LYS 248 HB2 -0.76 -0.04 0.03 -0.04 1.87 1.06 1pd6A27 LYS 248 HB3 -0.23 -0.03 0.09 -0.04 1.79 1.58 1pd6A27 LYS 248 HG2 -0.03 0.04 0.05 -0.04 1.46 1.47 1pd6A27 LYS 248 HG3 0.03 0.11 0.30 -0.04 1.46 1.86 1pd6A27 LYS 248 HD2 0.16 0.03 0.06 -0.04 1.69 1.90 1pd6A27 LYS 248 HD3 0.36 -0.02 0.03 -0.04 1.68 2.00 1pd6A27 LYS 248 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.92 1pd6A27 LYS 248 HE3 0.02 0.01 0.01 -0.04 2.99 2.99 1pd6A27 ASN 249 H -0.00 0.81 0.32 -0.55 8.53 9.11 1pd6A27 ASN 249 HA -0.03 -0.06 0.37 -0.75 4.76 4.28 1pd6A27 ASN 249 HB2 -0.01 0.02 0.09 -0.04 2.88 2.94 1pd6A27 ASN 249 HB3 0.01 -0.00 0.14 -0.04 2.79 2.90 1pd6A27 ASN 249 HD21 -0.00 0.03 0.06 -0.04 7.03 7.07 1pd6A27 ASN 249 HD22 -0.01 0.02 -0.01 -0.04 7.74 7.69 1pd6A27 GLY 250 H -0.05 0.08 0.17 -0.55 8.43 8.08 1pd6A27 GLY 250 HA2 -0.04 -0.04 0.38 -0.51 4.01 3.81 1pd6A27 GLY 250 HA3 -0.03 0.09 0.38 -0.51 4.01 3.93 1pd6A27 GLN 251 H -0.06 0.38 -0.53 -0.55 8.47 7.71 1pd6A27 GLN 251 HA -0.06 0.03 0.57 -0.75 4.36 4.15 1pd6A27 GLN 251 HB2 -0.05 0.03 0.05 -0.04 2.15 2.14 1pd6A27 GLN 251 HB3 -0.10 -0.08 0.02 -0.04 2.02 1.81 1pd6A27 GLN 251 HG2 -0.09 0.13 -0.21 -0.04 2.40 2.19 1pd6A27 GLN 251 HG3 -0.04 -0.03 0.05 -0.04 2.39 2.33 1pd6A27 GLN 251 HE21 0.04 -0.02 -0.02 -0.04 6.97 6.93 1pd6A27 GLN 251 HE22 0.00 0.03 -0.02 -0.04 7.69 7.67 1pd6A27 GLU 252 H -0.07 0.12 0.19 -0.55 8.60 8.29 1pd6A27 GLU 252 HA -0.12 0.09 0.67 -0.75 4.29 4.18 1pd6A27 GLU 252 HB2 -0.06 -0.03 0.15 -0.04 2.09 2.10 1pd6A27 GLU 252 HB3 -0.08 0.03 0.04 -0.04 1.99 1.94 1pd6A27 GLU 252 HG2 -0.08 0.03 -0.07 -0.04 2.34 2.18 1pd6A27 GLU 252 HG3 -0.06 0.05 0.06 -0.04 2.34 2.35 1pd6A27 ILE 253 H -0.15 0.52 0.40 -0.55 8.25 8.47 1pd6A27 ILE 253 HA -0.40 0.08 0.90 -0.75 4.18 4.00 1pd6A27 ILE 253 HB -0.26 -0.03 -0.82 -0.04 1.89 0.73 1pd6A27 ILE 253 HG12 -1.19 -0.01 -0.14 -0.04 1.49 0.11 1pd6A27 ILE 253 HG13 -0.42 0.02 -0.45 -0.04 1.21 0.32 1pd6A27 ILE 253 HG23 -0.42 0.01 -0.26 -0.04 0.93 0.22 1pd6A27 ILE 253 HD13 -0.68 -0.01 -0.36 -0.04 0.88 -0.22 1pd6A27 GLN 254 H -0.18 0.12 0.03 -0.55 8.47 7.90 1pd6A27 GLN 254 HA 0.03 0.12 0.71 -0.75 4.36 4.47 1pd6A27 GLN 254 HB2 0.06 0.05 0.22 -0.04 2.15 2.44 1pd6A27 GLN 254 HB3 0.06 0.03 0.20 -0.04 2.02 2.26 1pd6A27 GLN 254 HG2 -0.02 -0.00 -0.09 -0.04 2.40 2.25 1pd6A27 GLN 254 HG3 0.02 0.02 0.02 -0.04 2.39 2.41 1pd6A27 GLN 254 HE21 0.00 0.01 -0.02 -0.04 6.97 6.93 1pd6A27 GLN 254 HE22 -0.01 -0.02 -0.04 -0.04 7.69 7.58 1pd6A27 MET 255 H 0.15 0.18 0.22 -0.55 8.47 8.47 1pd6A27 MET 255 HA 0.33 0.44 0.87 -0.75 4.52 5.41 1pd6A27 MET 255 HB2 0.56 -0.00 0.20 -0.04 2.15 2.87 1pd6A27 MET 255 HB3 0.27 0.07 -0.10 -0.04 2.03 2.23 1pd6A27 MET 255 HG2 0.11 -0.11 0.03 -0.04 2.63 2.62 1pd6A27 MET 255 HG3 0.20 0.00 -0.09 -0.04 2.56 2.63 1pd6A27 MET 255 HE3 -0.02 -0.01 -0.01 -0.04 2.10 2.01 1pd6A27 SER 256 H 0.22 0.70 0.30 -0.55 8.46 9.13 1pd6A27 SER 256 HA 0.12 0.03 0.47 -0.75 4.49 4.36 1pd6A27 SER 256 HB2 0.16 0.08 -0.27 -0.04 3.95 3.87 1pd6A27 SER 256 HB3 0.01 0.18 -0.05 -0.04 3.93 4.03 1pd6A27 GLY 257 H 0.01 0.10 0.18 -0.55 8.43 8.18 1pd6A27 GLY 257 HA2 -0.07 0.20 0.74 -0.51 4.01 4.37 1pd6A27 GLY 257 HA3 -0.03 0.04 0.32 -0.51 4.01 3.83 1pd6A27 SER 258 H -0.04 0.04 0.07 -0.55 8.46 7.98 1pd6A27 SER 258 HA -0.07 0.19 0.64 -0.75 4.49 4.50 1pd6A27 SER 258 HB2 -0.06 0.01 0.02 -0.04 3.95 3.87 1pd6A27 SER 258 HB3 -0.06 0.02 0.11 -0.04 3.93 3.96 1pd6A27 LYS 259 H -0.10 0.16 -0.64 -0.55 8.42 7.29 1pd6A27 LYS 259 HA -0.18 -0.23 0.38 -0.75 4.32 3.54 1pd6A27 LYS 259 HB2 -0.74 -0.04 0.07 -0.04 1.87 1.12 1pd6A27 LYS 259 HB3 -0.28 0.39 0.07 -0.04 1.79 1.92 1pd6A27 LYS 259 HG2 -0.25 -0.18 -0.36 -0.04 1.46 0.63 1pd6A27 LYS 259 HG3 -0.86 0.00 -0.36 -0.04 1.46 0.20 1pd6A27 LYS 259 HD2 -0.19 -0.03 -0.12 -0.04 1.69 1.31 1pd6A27 LYS 259 HD3 -0.58 0.02 -0.09 -0.04 1.68 0.99 1pd6A27 LYS 259 HE2 -0.18 0.21 -0.08 -0.04 2.99 2.90 1pd6A27 LYS 259 HE3 -0.11 -0.08 -0.13 -0.04 2.99 2.63 1pd6A27 TYR 260 H -0.07 0.07 0.09 -0.55 8.29 7.82 1pd6A27 TYR 260 HA 0.04 0.04 0.16 -0.75 4.56 4.05 1pd6A27 TYR 260 HB2 0.09 -0.03 -0.14 -0.04 3.06 2.94 1pd6A27 TYR 260 HB3 0.13 0.24 -0.15 -0.04 2.98 3.16 1pd6A27 TYR 260 HD2 0.11 0.02 -0.21 -0.04 7.15 7.03 1pd6A27 TYR 260 HE2 0.11 0.02 -0.11 -0.04 6.85 6.84 1pd6A27 ILE 261 H -0.00 0.69 -0.08 -0.55 8.25 8.31 1pd6A27 ILE 261 HA -0.07 0.22 0.74 -0.75 4.18 4.32 1pd6A27 ILE 261 HB -0.11 -0.10 0.18 -0.04 1.89 1.82 1pd6A27 ILE 261 HG12 -0.10 0.13 0.00 -0.04 1.49 1.48 1pd6A27 ILE 261 HG13 -0.08 -0.19 -0.30 -0.04 1.21 0.61 1pd6A27 ILE 261 HG23 -0.24 -0.01 -0.12 -0.04 0.93 0.52 1pd6A27 ILE 261 HD13 -0.10 -0.01 -0.11 -0.04 0.88 0.61 1pd6A27 PHE 262 H -0.20 0.15 0.27 -0.55 8.34 8.00 1pd6A27 PHE 262 HA 0.06 0.16 0.72 -0.75 4.62 4.80 1pd6A27 PHE 262 HB2 0.11 -0.04 0.05 -0.04 3.15 3.23 1pd6A27 PHE 262 HB3 0.14 0.10 0.14 -0.04 3.06 3.40 1pd6A27 PHE 262 HD2 0.07 0.02 0.03 -0.04 7.28 7.36 1pd6A27 PHE 262 HE2 0.04 -0.01 0.00 -0.04 7.38 7.37 1pd6A27 PHE 262 HZ 0.03 -0.01 0.01 -0.04 7.32 7.31 1pd6A27 GLU 263 H 0.10 0.75 0.47 -0.55 8.60 9.38 1pd6A27 GLU 263 HA 0.01 0.13 0.95 -0.75 4.29 4.63 1pd6A27 GLU 263 HB2 -0.06 0.01 -0.13 -0.04 2.09 1.87 1pd6A27 GLU 263 HB3 -0.02 -0.05 0.09 -0.04 1.99 1.96 1pd6A27 GLU 263 HG2 -0.04 -0.03 -0.11 -0.04 2.34 2.12 1pd6A27 GLU 263 HG3 -0.01 0.00 -0.29 -0.04 2.34 2.01 1pd6A27 SER 264 H 0.06 0.20 0.12 -0.55 8.46 8.30 1pd6A27 SER 264 HA 0.07 0.21 0.99 -0.75 4.49 5.00 1pd6A27 SER 264 HB2 0.07 -0.01 0.13 -0.04 3.95 4.09 1pd6A27 SER 264 HB3 0.07 0.03 0.01 -0.04 3.93 3.99 1pd6A27 ILE 265 H 0.02 0.89 0.18 -0.55 8.25 8.80 1pd6A27 ILE 265 HA 0.00 0.10 0.86 -0.75 4.18 4.39 1pd6A27 ILE 265 HB -0.00 0.03 0.06 -0.04 1.89 1.93 1pd6A27 ILE 265 HG12 -0.00 0.07 -0.25 -0.04 1.49 1.27 1pd6A27 ILE 265 HG13 0.01 -0.09 -0.61 -0.04 1.21 0.48 1pd6A27 ILE 265 HG23 -0.01 -0.01 -0.07 -0.04 0.93 0.80 1pd6A27 ILE 265 HD13 -0.01 -0.01 -0.16 -0.04 0.88 0.65 1pd6A27 GLY 266 H 0.00 0.17 -0.02 -0.55 8.43 8.03 1pd6A27 GLY 266 HA2 -0.02 0.03 0.36 -0.51 4.01 3.87 1pd6A27 GLY 266 HA3 -0.03 0.06 0.39 -0.51 4.01 3.92 1pd6A27 ALA 267 H -0.01 0.10 -0.16 -0.55 8.40 7.78 1pd6A27 ALA 267 HA -0.02 0.07 0.39 -0.75 4.34 4.03 1pd6A27 ALA 267 HB3 -0.36 0.04 -0.00 -0.04 1.41 1.04 1pd6A27 LYS 268 H -0.05 0.65 -0.57 -0.55 8.42 7.91 1pd6A27 LYS 268 HA -0.03 -0.18 0.86 -0.75 4.32 4.22 1pd6A27 LYS 268 HB2 -0.01 0.21 0.22 -0.04 1.87 2.25 1pd6A27 LYS 268 HB3 0.00 -0.02 0.06 -0.04 1.79 1.79 1pd6A27 LYS 268 HG2 -0.01 -0.14 0.08 -0.04 1.46 1.35 1pd6A27 LYS 268 HG3 -0.04 0.12 0.19 -0.04 1.46 1.69 1pd6A27 LYS 268 HD2 -0.00 -0.05 -0.04 -0.04 1.69 1.55 1pd6A27 LYS 268 HD3 -0.01 -0.04 0.02 -0.04 1.68 1.61 1pd6A27 LYS 268 HE2 -0.02 0.07 0.07 -0.04 2.99 3.06 1pd6A27 LYS 268 HE3 -0.01 0.02 0.03 -0.04 2.99 2.99 1pd6A27 ARG 269 H -0.02 0.53 0.47 -0.55 8.46 8.89 1pd6A27 ARG 269 HA 0.05 0.19 1.15 -0.75 4.34 4.98 1pd6A27 ARG 269 HB2 -0.08 -0.01 0.08 -0.04 1.90 1.85 1pd6A27 ARG 269 HB3 0.07 -0.05 0.05 -0.04 1.80 1.83 1pd6A27 ARG 269 HG2 0.10 -0.04 0.04 -0.04 1.67 1.73 1pd6A27 ARG 269 HG3 0.16 0.13 0.19 -0.04 1.67 2.10 1pd6A27 ARG 269 HD2 0.06 -0.07 0.11 -0.04 3.22 3.27 1pd6A27 ARG 269 HD3 0.02 0.10 -0.08 -0.04 3.22 3.21 1pd6A27 THR 270 H 0.09 0.90 0.41 -0.55 8.28 9.13 1pd6A27 THR 270 HA -0.03 0.54 0.93 -0.75 4.39 5.07 1pd6A27 THR 270 HB -0.02 -0.03 -0.06 -0.04 4.32 4.16 1pd6A27 THR 270 HG23 -0.09 -0.04 -0.50 -0.04 1.22 0.55 1pd6A27 LEU 271 H -0.59 0.59 0.20 -0.55 8.37 8.03 1pd6A27 LEU 271 HA -0.31 0.35 0.95 -0.75 4.35 4.59 1pd6A27 LEU 271 HB2 -3.09 0.05 -0.02 -0.04 1.64 -1.46 1pd6A27 LEU 271 HB3 -1.23 -0.08 0.20 -0.04 1.64 0.49 1pd6A27 LEU 271 HG -0.60 0.01 -0.10 -0.04 1.64 0.91 1pd6A27 LEU 271 HD13 0.04 -0.02 -0.36 -0.04 0.93 0.54 1pd6A27 LEU 271 HD23 0.01 0.05 -0.32 -0.04 0.89 0.58 1pd6A27 THR 272 H -0.13 0.98 0.18 -0.55 8.28 8.76 1pd6A27 THR 272 HA -0.11 0.10 0.66 -0.75 4.39 4.29 1pd6A27 THR 272 HB -0.11 -0.04 0.07 -0.04 4.32 4.20 1pd6A27 THR 272 HG23 -0.10 0.01 -0.26 -0.04 1.22 0.82 1pd6A27 ILE 273 H -0.08 1.07 0.32 -0.55 8.25 9.01 1pd6A27 ILE 273 HA -0.03 -0.17 0.96 -0.75 4.18 4.19 1pd6A27 ILE 273 HB -0.01 0.13 0.05 -0.04 1.89 2.02 1pd6A27 ILE 273 HG12 0.34 -0.17 0.01 -0.04 1.49 1.63 1pd6A27 ILE 273 HG13 0.53 0.05 -0.06 -0.04 1.21 1.69 1pd6A27 ILE 273 HG23 -0.12 -0.02 -0.14 -0.04 0.93 0.61 1pd6A27 ILE 273 HD13 -0.07 -0.01 0.01 -0.04 0.88 0.77 1pd6A27 SER 274 H -0.11 0.07 0.13 -0.55 8.46 8.01 1pd6A27 SER 274 HA -0.07 0.06 0.83 -0.75 4.49 4.56 1pd6A27 SER 274 HB2 -0.09 0.35 -0.24 -0.04 3.95 3.92 1pd6A27 SER 274 HB3 -0.07 -0.03 0.02 -0.04 3.93 3.81 1pd6A27 GLN 275 H -0.05 0.12 0.11 -0.55 8.47 8.11 1pd6A27 GLN 275 HA -0.03 -0.02 0.35 -0.75 4.36 3.90 1pd6A27 GLN 275 HB2 -0.06 0.21 0.26 -0.04 2.15 2.52 1pd6A27 GLN 275 HB3 -0.03 -0.04 0.15 -0.04 2.02 2.05 1pd6A27 GLN 275 HG2 -0.04 -0.02 0.02 -0.04 2.40 2.31 1pd6A27 GLN 275 HG3 -0.06 0.02 -0.31 -0.04 2.39 2.00 1pd6A27 GLN 275 HE21 -0.08 0.51 0.04 -0.04 6.97 7.40 1pd6A27 GLN 275 HE22 -0.06 -0.10 -0.02 -0.04 7.69 7.47 1pd6A27 CYS 276 H -0.03 0.11 -0.12 -0.55 8.50 7.92 1pd6A27 CYS 276 HA -0.01 0.03 0.49 -0.75 4.58 4.34 1pd6A27 CYS 276 HB2 -0.02 0.25 -0.33 -0.04 2.97 2.83 1pd6A27 CYS 276 HB3 -0.06 -0.06 -0.20 -0.04 2.97 2.61 1pd6A27 SER 277 H -0.01 0.06 0.02 -0.55 8.46 7.98 1pd6A27 SER 277 HA -0.01 0.21 0.50 -0.75 4.49 4.44 1pd6A27 SER 277 HB2 0.00 0.03 0.20 -0.04 3.95 4.14 1pd6A27 SER 277 HB3 -0.00 -0.05 -0.01 -0.04 3.93 3.83 1pd6A27 LEU 278 H 0.00 0.21 0.06 -0.55 8.37 8.10 1pd6A27 LEU 278 HA 0.00 0.13 0.32 -0.75 4.35 4.06 1pd6A27 LEU 278 HB2 0.01 -0.03 0.14 -0.04 1.64 1.72 1pd6A27 LEU 278 HB3 0.01 0.08 0.25 -0.04 1.64 1.93 1pd6A27 LEU 278 HG 0.01 0.03 0.04 -0.04 1.64 1.67 1pd6A27 LEU 278 HD13 0.02 0.03 0.03 -0.04 0.93 0.96 1pd6A27 LEU 278 HD23 0.02 -0.00 -0.20 -0.04 0.89 0.66 1pd6A27 ALA 279 H -0.00 0.35 -0.56 -0.55 8.40 7.63 1pd6A27 ALA 279 HA -0.00 0.24 0.73 -0.75 4.34 4.55 1pd6A27 ALA 279 HB3 0.00 0.01 -0.10 -0.04 1.41 1.28 1pd6A27 ASP 280 H 0.00 -0.12 0.08 -0.55 8.40 7.81 1pd6A27 ASP 280 HA 0.04 0.21 0.47 -0.75 4.63 4.60 1pd6A27 ASP 280 HB2 0.03 -0.03 0.14 -0.04 2.71 2.80 1pd6A27 ASP 280 HB3 -0.00 -0.06 0.05 -0.04 2.70 2.65 1pd6A27 ASP 281 H -0.02 -0.09 -0.54 -0.55 8.40 7.21 1pd6A27 ASP 281 HA -0.08 -0.01 0.26 -0.75 4.63 4.04 1pd6A27 ASP 281 HB2 -0.04 -0.07 0.05 -0.04 2.71 2.61 1pd6A27 ASP 281 HB3 -0.05 0.03 0.03 -0.04 2.70 2.66 1pd6A27 ALA 282 H -0.11 0.20 0.22 -0.55 8.40 8.16 1pd6A27 ALA 282 HA -0.13 0.05 0.52 -0.75 4.34 4.03 1pd6A27 ALA 282 HB3 0.02 0.01 0.10 -0.04 1.41 1.51 1pd6A27 ALA 283 H 0.10 0.26 0.28 -0.55 8.40 8.50 1pd6A27 ALA 283 HA 0.06 -0.01 0.90 -0.75 4.34 4.53 1pd6A27 ALA 283 HB3 0.03 -0.01 -0.05 -0.04 1.41 1.33 1pd6A27 TYR 284 H 0.13 0.67 0.20 -0.55 8.29 8.74 1pd6A27 TYR 284 HA 0.01 0.20 1.28 -0.75 4.56 5.30 1pd6A27 TYR 284 HB2 -0.04 -0.07 0.06 -0.04 3.06 2.97 1pd6A27 TYR 284 HB3 0.09 0.08 -0.01 -0.04 2.98 3.09 1pd6A27 TYR 284 HD2 0.05 -0.07 -0.41 -0.04 7.15 6.68 1pd6A27 TYR 284 HE2 0.16 -0.01 -0.06 -0.04 6.85 6.90 1pd6A27 GLN 285 H -0.01 0.38 0.02 -0.55 8.47 8.32 1pd6A27 GLN 285 HA -0.02 0.37 0.82 -0.75 4.36 4.78 1pd6A27 GLN 285 HB2 -0.09 -0.03 -0.12 -0.04 2.15 1.87 1pd6A27 GLN 285 HB3 -0.12 -0.21 -0.15 -0.04 2.02 1.50 1pd6A27 GLN 285 HG2 -0.06 -0.01 -0.24 -0.04 2.40 2.04 1pd6A27 GLN 285 HG3 -0.03 -0.10 -0.18 -0.04 2.39 2.04 1pd6A27 GLN 285 HE21 -0.03 -0.18 -0.02 -0.04 6.97 6.69 1pd6A27 GLN 285 HE22 -0.02 0.05 -0.10 -0.04 7.69 7.58 1pd6A27 CYS 286 H -0.19 0.61 0.37 -0.55 8.50 8.74 1pd6A27 CYS 286 HA -0.77 0.17 0.85 -0.75 4.58 4.08 1pd6A27 CYS 286 HB2 -0.69 -0.13 0.11 -0.04 2.97 2.23 1pd6A27 CYS 286 HB3 -0.86 0.01 0.03 -0.04 2.97 2.11 1pd6A27 VAL 287 H -1.07 0.68 0.32 -0.55 8.24 7.62 1pd6A27 VAL 287 HA -0.54 0.32 1.11 -0.75 4.13 4.27 1pd6A27 VAL 287 HB -0.25 0.09 -0.54 -0.04 2.12 1.38 1pd6A27 VAL 287 HG13 -0.26 -0.11 -0.88 -0.04 0.97 -0.33 1pd6A27 VAL 287 HG23 -0.17 -0.08 -0.43 -0.04 0.95 0.24 1pd6A27 VAL 288 H -0.24 0.64 0.17 -0.55 8.24 8.26 1pd6A27 VAL 288 HA -0.04 0.10 0.75 -0.75 4.13 4.18 1pd6A27 VAL 288 HB 0.11 -0.20 0.02 -0.04 2.12 2.02 1pd6A27 VAL 288 HG13 0.03 0.01 -0.09 -0.04 0.97 0.88 1pd6A27 VAL 288 HG23 0.29 0.04 -0.09 -0.04 0.95 1.15 1pd6A27 GLY 289 H -0.04 0.21 0.12 -0.55 8.43 8.18 1pd6A27 GLY 289 HA2 -0.03 0.07 0.35 -0.51 4.01 3.89 1pd6A27 GLY 289 HA3 -0.03 0.11 0.45 -0.51 4.01 4.02 1pd6A27 GLY 290 H -0.07 0.07 -0.24 -0.55 8.43 7.64 1pd6A27 GLY 290 HA2 -0.07 0.02 0.23 -0.51 4.01 3.68 1pd6A27 GLY 290 HA3 -0.06 0.16 0.45 -0.51 4.01 4.04 1pd6A27 GLU 291 H -0.09 0.36 -0.92 -0.55 8.60 7.40 1pd6A27 GLU 291 HA -0.10 0.02 0.43 -0.75 4.29 3.89 1pd6A27 GLU 291 HB2 -0.11 0.09 0.19 -0.04 2.09 2.22 1pd6A27 GLU 291 HB3 -0.12 0.05 0.04 -0.04 1.99 1.91 1pd6A27 GLU 291 HG2 -0.06 0.11 0.08 -0.04 2.34 2.43 1pd6A27 GLU 291 HG3 -0.06 -0.02 0.05 -0.04 2.34 2.27 1pd6A27 LYS 292 H -0.13 0.11 0.20 -0.55 8.42 8.04 1pd6A27 LYS 292 HA -0.31 0.36 0.87 -0.75 4.32 4.48 1pd6A27 LYS 292 HB2 -0.15 -0.12 -0.08 -0.04 1.87 1.47 1pd6A27 LYS 292 HB3 -0.16 0.05 -0.21 -0.04 1.79 1.43 1pd6A27 LYS 292 HG2 -0.11 0.04 0.07 -0.04 1.46 1.42 1pd6A27 LYS 292 HG3 -0.10 -0.05 -0.12 -0.04 1.46 1.15 1pd6A27 LYS 292 HD2 -0.08 -0.06 -0.11 -0.04 1.69 1.40 1pd6A27 LYS 292 HD3 -0.10 0.05 -0.11 -0.04 1.68 1.48 1pd6A27 LYS 292 HE2 -0.07 0.06 -0.02 -0.04 2.99 2.92 1pd6A27 LYS 292 HE3 -0.06 -0.06 -0.03 -0.04 2.99 2.80 1pd6A27 CYS 293 H -0.24 0.11 0.14 -0.55 8.50 7.96 1pd6A27 CYS 293 HA -0.12 0.14 0.47 -0.75 4.58 4.33 1pd6A27 CYS 293 HB2 -0.26 -0.19 -0.01 -0.04 2.97 2.48 1pd6A27 CYS 293 HB3 -0.26 -0.14 0.16 -0.04 2.97 2.69 1pd6A27 SER 294 H -0.05 0.41 -0.05 -0.55 8.46 8.22 1pd6A27 SER 294 HA -0.03 -0.06 0.40 -0.75 4.49 4.05 1pd6A27 SER 294 HB2 0.00 -0.05 -0.03 -0.04 3.95 3.83 1pd6A27 SER 294 HB3 -0.02 -0.08 0.07 -0.04 3.93 3.85 1pd6A27 THR 295 H 0.01 0.14 -0.09 -0.55 8.28 7.79 1pd6A27 THR 295 HA 0.06 0.10 0.71 -0.75 4.39 4.51 1pd6A27 THR 295 HB -0.07 0.04 -0.06 -0.04 4.32 4.18 1pd6A27 THR 295 HG23 -0.62 0.01 -0.07 -0.04 1.22 0.49 1pd6A27 GLU 296 H 0.13 0.66 0.05 -0.55 8.60 8.89 1pd6A27 GLU 296 HA 0.07 0.02 0.85 -0.75 4.29 4.48 1pd6A27 GLU 296 HB2 0.46 -0.00 0.30 -0.04 2.09 2.81 1pd6A27 GLU 296 HB3 0.24 0.04 0.19 -0.04 1.99 2.42 1pd6A27 GLU 296 HG2 0.11 -0.09 0.03 -0.04 2.34 2.36 1pd6A27 GLU 296 HG3 0.15 0.22 0.22 -0.04 2.34 2.89 1pd6A27 LEU 297 H -0.06 0.94 0.37 -0.55 8.37 9.08 1pd6A27 LEU 297 HA 0.13 0.28 1.04 -0.75 4.35 5.05 1pd6A27 LEU 297 HB2 -0.04 -0.01 -0.14 -0.04 1.64 1.41 1pd6A27 LEU 297 HB3 -0.05 -0.23 -0.16 -0.04 1.64 1.16 1pd6A27 LEU 297 HG -0.11 -0.08 -0.37 -0.04 1.64 1.04 1pd6A27 LEU 297 HD13 -0.05 0.06 -0.09 -0.04 0.93 0.81 1pd6A27 LEU 297 HD23 -0.65 0.04 -0.17 -0.04 0.89 0.07 1pd6A27 PHE 298 H 0.31 1.00 0.27 -0.55 8.34 9.36 1pd6A27 PHE 298 HA 0.02 0.13 0.90 -0.75 4.62 4.91 1pd6A27 PHE 298 HB2 0.03 0.04 -0.05 -0.04 3.15 3.13 1pd6A27 PHE 298 HB3 0.02 0.00 0.02 -0.04 3.06 3.06 1pd6A27 PHE 298 HD2 0.04 -0.01 -0.19 -0.04 7.28 7.07 1pd6A27 PHE 298 HE2 0.03 0.00 -0.03 -0.04 7.38 7.34 1pd6A27 PHE 298 HZ 0.03 0.00 -0.03 -0.04 7.32 7.28 1pd6A27 VAL 299 H 0.10 0.21 0.13 -0.55 8.24 8.14 1pd6A27 VAL 299 HA 0.06 0.13 1.04 -0.75 4.13 4.61 1pd6A27 VAL 299 HB 0.00 0.02 -0.24 -0.04 2.12 1.86 1pd6A27 VAL 299 HG13 0.01 0.05 -0.17 -0.04 0.97 0.83 1pd6A27 VAL 299 HG23 0.01 0.03 -0.22 -0.04 0.95 0.74 1pd6A27 LYS 300 H 0.03 1.02 0.25 -0.55 8.42 9.17 1pd6A27 LYS 300 HA 0.03 0.15 0.89 -0.75 4.32 4.64 1pd6A27 LYS 300 HB2 0.02 0.02 -0.09 -0.04 1.87 1.79 1pd6A27 LYS 300 HB3 0.01 0.01 0.01 -0.04 1.79 1.77 1pd6A27 LYS 300 HG2 -0.00 -0.08 -0.06 -0.04 1.46 1.28 1pd6A27 LYS 300 HG3 0.01 0.03 0.04 -0.04 1.46 1.49 1pd6A27 LYS 300 HD2 -0.00 0.03 -0.05 -0.04 1.69 1.62 1pd6A27 LYS 300 HD3 -0.01 0.01 -0.06 -0.04 1.68 1.58 1pd6A27 LYS 300 HE2 -0.01 0.03 -0.02 -0.04 2.99 2.94 1pd6A27 LYS 300 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1pd6A27 GLU 301 H 0.01 0.20 0.08 -0.55 8.60 8.35 1pd6A27 GLU 301 HA 0.01 0.05 0.35 -0.75 4.29 3.94 1pd6A27 GLU 301 HB2 0.00 0.03 0.12 -0.04 2.09 2.20 1pd6A27 GLU 301 HB3 -0.00 0.05 0.09 -0.04 1.99 2.09 1pd6A27 GLU 301 HG2 0.01 -0.02 0.03 -0.04 2.34 2.31 1pd6A27 GLU 301 HG3 0.01 -0.00 0.04 -0.04 2.34 2.35