============================================================================= 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 7.346 -1.007 0.450 -99.200 -91.000 TYR 16 0.840 -1.462 -2.410 4.609 -99.200 -91.000 HIS 22 0.900 -11.453 8.464 6.640 -99.200 -91.000 HIS 33 0.900 14.739 5.641 5.562 -99.200 -91.000 TRP 39 1.040 2.416 1.579 -2.469 -99.200 -91.000 TRP6 39 1.020 2.594 0.790 -0.255 -99.200 -91.000 TYR 53 0.840 -4.261 2.131 -8.005 -99.200 -91.000 PHE 55 1.000 2.729 11.318 -5.252 -99.200 -91.000 TYR 77 0.840 -5.170 -2.608 -3.261 -99.200 -91.000 PHE 91 1.000 -9.169 -9.244 5.450 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pd6A28 ASP 208 H -0.01 0.20 0.07 -0.55 8.40 8.11 1pd6A28 ASP 208 HA -0.01 -0.10 0.21 -0.75 4.63 3.97 1pd6A28 ASP 208 HB2 -0.01 -0.02 -0.02 -0.04 2.71 2.62 1pd6A28 ASP 208 HB3 -0.01 0.06 -0.08 -0.04 2.70 2.63 1pd6A28 GLU 209 H -0.02 0.09 0.08 -0.55 8.60 8.20 1pd6A28 GLU 209 HA -0.03 0.11 0.59 -0.75 4.29 4.21 1pd6A28 GLU 209 HB2 -0.05 -0.02 -0.23 -0.04 2.09 1.75 1pd6A28 GLU 209 HB3 -0.04 -0.00 0.04 -0.04 1.99 1.94 1pd6A28 GLU 209 HG2 -0.03 -0.01 0.07 -0.04 2.34 2.34 1pd6A28 GLU 209 HG3 -0.04 -0.03 -0.12 -0.04 2.34 2.12 1pd6A28 LYS 210 H -0.03 0.31 0.33 -0.55 8.42 8.48 1pd6A28 LYS 210 HA -0.02 0.13 0.69 -0.75 4.32 4.37 1pd6A28 LYS 210 HB2 -0.00 -0.07 0.18 -0.04 1.87 1.94 1pd6A28 LYS 210 HB3 -0.01 0.09 -0.22 -0.04 1.79 1.62 1pd6A28 LYS 210 HG2 -0.00 0.08 -0.33 -0.04 1.46 1.17 1pd6A28 LYS 210 HG3 -0.00 0.00 -0.03 -0.04 1.46 1.39 1pd6A28 LYS 210 HD2 -0.01 0.15 -0.02 -0.04 1.69 1.77 1pd6A28 LYS 210 HD3 -0.01 -0.12 0.09 -0.04 1.68 1.59 1pd6A28 LYS 210 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.92 1pd6A28 LYS 210 HE3 -0.00 -0.05 -0.11 -0.04 2.99 2.78 1pd6A28 LYS 211 H -0.00 0.16 0.16 -0.55 8.42 8.18 1pd6A28 LYS 211 HA -0.01 0.03 0.49 -0.75 4.32 4.07 1pd6A28 LYS 211 HB2 0.02 0.04 0.14 -0.04 1.87 2.02 1pd6A28 LYS 211 HB3 0.01 -0.02 0.21 -0.04 1.79 1.95 1pd6A28 LYS 211 HG2 0.03 0.00 0.04 -0.04 1.46 1.49 1pd6A28 LYS 211 HG3 0.03 0.00 -0.25 -0.04 1.46 1.20 1pd6A28 LYS 211 HD2 0.03 -0.04 0.07 -0.04 1.69 1.70 1pd6A28 LYS 211 HD3 0.04 -0.03 0.07 -0.04 1.68 1.71 1pd6A28 LYS 211 HE2 0.10 -0.02 -0.01 -0.04 2.99 3.02 1pd6A28 LYS 211 HE3 0.06 -0.06 0.12 -0.04 2.99 3.08 1pd6A28 SER 212 H 0.00 0.24 0.03 -0.55 8.46 8.19 1pd6A28 SER 212 HA 0.03 0.12 0.42 -0.75 4.49 4.31 1pd6A28 SER 212 HB2 0.00 0.04 -0.09 -0.04 3.95 3.87 1pd6A28 SER 212 HB3 0.02 -0.07 0.20 -0.04 3.93 4.03 1pd6A28 THR 213 H 0.03 0.20 0.08 -0.55 8.28 8.04 1pd6A28 THR 213 HA 0.05 0.03 0.28 -0.75 4.39 4.00 1pd6A28 THR 213 HB 0.11 0.13 0.11 -0.04 4.32 4.64 1pd6A28 THR 213 HG23 -0.04 -0.04 -0.64 -0.04 1.22 0.46 1pd6A28 ALA 214 H 0.06 0.07 -0.54 -0.55 8.40 7.44 1pd6A28 ALA 214 HA 0.01 0.04 0.12 -0.75 4.34 3.76 1pd6A28 ALA 214 HB3 -0.07 0.01 -0.01 -0.04 1.41 1.30 1pd6A28 PHE 215 H 0.32 0.44 -0.59 -0.55 8.34 7.95 1pd6A28 PHE 215 HA 0.01 -0.07 0.89 -0.75 4.62 4.70 1pd6A28 PHE 215 HB2 -0.02 0.04 0.01 -0.04 3.15 3.14 1pd6A28 PHE 215 HB3 0.03 0.03 -0.26 -0.04 3.06 2.82 1pd6A28 PHE 215 HD2 -0.05 0.02 -0.19 -0.04 7.28 7.02 1pd6A28 PHE 215 HE2 -0.66 -0.01 -0.21 -0.04 7.38 6.46 1pd6A28 PHE 215 HZ -0.94 0.15 -0.15 -0.04 7.32 6.34 1pd6A28 GLN 216 H 0.07 -0.09 0.06 -0.55 8.47 7.97 1pd6A28 GLN 216 HA 0.07 -0.02 0.22 -0.75 4.36 3.87 1pd6A28 GLN 216 HB2 0.09 -0.06 -0.81 -0.04 2.15 1.32 1pd6A28 GLN 216 HB3 0.07 -0.01 -0.11 -0.04 2.02 1.93 1pd6A28 GLN 216 HG2 0.06 -0.01 -0.04 -0.04 2.40 2.37 1pd6A28 GLN 216 HG3 0.09 -0.03 -0.09 -0.04 2.39 2.31 1pd6A28 GLN 216 HE21 0.22 0.04 0.03 -0.04 6.97 7.22 1pd6A28 GLN 216 HE22 0.10 -0.05 -0.01 -0.04 7.69 7.68 1pd6A28 LYS 217 H 0.13 0.68 -0.08 -0.55 8.42 8.59 1pd6A28 LYS 217 HA 0.09 0.20 0.83 -0.75 4.32 4.68 1pd6A28 LYS 217 HB2 0.06 0.04 -0.14 -0.04 1.87 1.80 1pd6A28 LYS 217 HB3 0.08 -0.13 0.05 -0.04 1.79 1.75 1pd6A28 LYS 217 HG2 0.09 0.03 -0.63 -0.04 1.46 0.91 1pd6A28 LYS 217 HG3 0.06 0.06 -0.08 -0.04 1.46 1.46 1pd6A28 LYS 217 HD2 0.05 -0.07 -0.09 -0.04 1.69 1.54 1pd6A28 LYS 217 HD3 0.04 -0.01 -0.12 -0.04 1.68 1.56 1pd6A28 LYS 217 HE2 0.04 0.00 -0.06 -0.04 2.99 2.93 1pd6A28 LYS 217 HE3 0.03 -0.03 -0.05 -0.04 2.99 2.90 1pd6A28 LYS 218 H 0.11 0.20 0.10 -0.55 8.42 8.27 1pd6A28 LYS 218 HA 0.24 0.06 0.83 -0.75 4.32 4.70 1pd6A28 LYS 218 HB2 -0.05 -0.04 0.01 -0.04 1.87 1.75 1pd6A28 LYS 218 HB3 0.04 0.00 0.06 -0.04 1.79 1.85 1pd6A28 LYS 218 HG2 0.29 -0.09 0.04 -0.04 1.46 1.66 1pd6A28 LYS 218 HG3 -0.12 -0.04 -0.07 -0.04 1.46 1.19 1pd6A28 LYS 218 HD2 0.22 0.54 -0.37 -0.04 1.69 2.03 1pd6A28 LYS 218 HD3 0.14 -0.06 -0.18 -0.04 1.68 1.54 1pd6A28 LYS 218 HE2 -0.05 -0.02 -0.49 -0.04 2.99 2.39 1pd6A28 LYS 218 HE3 -0.01 -0.14 -0.16 -0.04 2.99 2.64 1pd6A28 LEU 219 H 0.30 0.19 0.20 -0.55 8.37 8.51 1pd6A28 LEU 219 HA 0.07 -0.01 0.36 -0.75 4.35 4.02 1pd6A28 LEU 219 HB2 -0.05 0.49 0.32 -0.04 1.64 2.36 1pd6A28 LEU 219 HB3 -0.46 0.02 0.07 -0.04 1.64 1.23 1pd6A28 LEU 219 HG -0.16 -0.17 0.18 -0.04 1.64 1.45 1pd6A28 LEU 219 HD13 -0.05 -0.01 0.04 -0.04 0.93 0.87 1pd6A28 LEU 219 HD23 -0.57 -0.02 0.11 -0.04 0.89 0.37 1pd6A28 GLU 220 H 0.03 0.04 0.14 -0.55 8.60 8.26 1pd6A28 GLU 220 HA 0.09 0.11 0.41 -0.75 4.29 4.15 1pd6A28 GLU 220 HB2 0.05 0.03 0.09 -0.04 2.09 2.23 1pd6A28 GLU 220 HB3 0.03 0.01 0.16 -0.04 1.99 2.15 1pd6A28 GLU 220 HG2 -0.03 -0.05 0.10 -0.04 2.34 2.32 1pd6A28 GLU 220 HG3 0.09 -0.07 -0.13 -0.04 2.34 2.19 1pd6A28 PRO 221 HA 0.12 0.12 0.42 -0.51 4.44 4.59 1pd6A28 PRO 221 HB2 0.08 -0.01 0.17 -0.04 2.28 2.49 1pd6A28 PRO 221 HB3 0.06 0.06 0.22 -0.04 2.02 2.33 1pd6A28 PRO 221 HG2 0.05 0.01 0.11 -0.04 2.03 2.16 1pd6A28 PRO 221 HG3 0.06 0.10 0.12 -0.04 2.03 2.28 1pd6A28 PRO 221 HD2 0.07 0.07 0.18 -0.04 3.68 3.96 1pd6A28 PRO 221 HD3 0.08 0.15 0.23 -0.04 3.65 4.07 1pd6A28 ALA 222 H 0.25 0.44 -1.17 -0.55 8.40 7.38 1pd6A28 ALA 222 HA 0.31 0.20 0.72 -0.75 4.34 4.82 1pd6A28 ALA 222 HB3 0.06 -0.01 -0.12 -0.04 1.41 1.30 1pd6A28 TYR 223 H 0.35 0.82 0.25 -0.55 8.29 9.17 1pd6A28 TYR 223 HA 0.03 0.06 0.67 -0.75 4.56 4.56 1pd6A28 TYR 223 HB2 0.00 0.00 0.15 -0.04 3.06 3.18 1pd6A28 TYR 223 HB3 -0.02 -0.02 -0.02 -0.04 2.98 2.87 1pd6A28 TYR 223 HD2 0.01 -0.07 -0.12 -0.04 7.15 6.93 1pd6A28 TYR 223 HE2 0.06 0.06 -0.15 -0.04 6.85 6.78 1pd6A28 GLN 224 H 0.04 0.18 0.18 -0.55 8.47 8.32 1pd6A28 GLN 224 HA 0.12 0.58 1.13 -0.75 4.36 5.43 1pd6A28 GLN 224 HB2 0.01 -0.01 0.14 -0.04 2.15 2.25 1pd6A28 GLN 224 HB3 0.03 -0.06 -0.10 -0.04 2.02 1.85 1pd6A28 GLN 224 HG2 0.10 -0.05 -0.21 -0.04 2.40 2.21 1pd6A28 GLN 224 HG3 0.03 0.11 -0.28 -0.04 2.39 2.20 1pd6A28 GLN 224 HE21 -0.01 -0.02 -0.18 -0.04 6.97 6.71 1pd6A28 GLN 224 HE22 -0.06 -0.01 -0.09 -0.04 7.69 7.50 1pd6A28 VAL 225 H 0.03 0.77 0.37 -0.55 8.24 8.87 1pd6A28 VAL 225 HA -0.02 0.01 0.39 -0.75 4.13 3.76 1pd6A28 VAL 225 HB -0.01 -0.15 0.02 -0.04 2.12 1.94 1pd6A28 VAL 225 HG13 -0.03 -0.02 -0.37 -0.04 0.97 0.51 1pd6A28 VAL 225 HG23 -0.07 0.06 -0.07 -0.04 0.95 0.83 1pd6A28 SER 226 H -0.01 0.18 0.01 -0.55 8.46 8.09 1pd6A28 SER 226 HA 0.04 0.16 0.69 -0.75 4.49 4.63 1pd6A28 SER 226 HB2 0.12 0.01 0.11 -0.04 3.95 4.15 1pd6A28 SER 226 HB3 0.16 0.08 0.07 -0.04 3.93 4.19 1pd6A28 LYS 227 H 0.02 1.08 0.40 -0.55 8.42 9.37 1pd6A28 LYS 227 HA 0.01 -0.18 0.38 -0.75 4.32 3.78 1pd6A28 LYS 227 HB2 0.01 -0.16 0.05 -0.04 1.87 1.73 1pd6A28 LYS 227 HB3 0.01 0.22 0.26 -0.04 1.79 2.24 1pd6A28 LYS 227 HG2 0.00 0.10 -0.22 -0.04 1.46 1.30 1pd6A28 LYS 227 HG3 0.00 -0.19 -0.08 -0.04 1.46 1.15 1pd6A28 LYS 227 HD2 -0.00 0.01 -0.01 -0.04 1.69 1.65 1pd6A28 LYS 227 HD3 0.00 -0.07 0.02 -0.04 1.68 1.60 1pd6A28 LYS 227 HE2 0.00 -0.05 0.09 -0.04 2.99 2.99 1pd6A28 LYS 227 HE3 -0.00 0.07 0.03 -0.04 2.99 3.04 1pd6A28 GLY 228 H 0.01 -0.01 0.19 -0.55 8.43 8.06 1pd6A28 GLY 228 HA2 0.00 -0.12 0.39 -0.51 4.01 3.78 1pd6A28 GLY 228 HA3 0.01 0.17 0.45 -0.51 4.01 4.13 1pd6A28 HIS 229 H 0.09 0.55 -0.57 -0.55 8.41 7.94 1pd6A28 HIS 229 HA -0.03 0.15 0.66 -0.75 4.63 4.66 1pd6A28 HIS 229 HB2 -0.02 0.02 -0.11 -0.04 3.26 3.11 1pd6A28 HIS 229 HB3 -0.03 0.00 -0.01 -0.04 3.20 3.12 1pd6A28 HIS 229 HD2 -0.03 0.02 0.13 -0.04 6.97 7.05 1pd6A28 HIS 229 HE1 -0.02 -0.03 0.02 -0.04 7.75 7.68 1pd6A28 LYS 230 H 0.02 -0.20 -0.29 -0.55 8.42 7.39 1pd6A28 LYS 230 HA -0.05 -0.00 0.48 -0.75 4.32 4.00 1pd6A28 LYS 230 HB2 -0.09 0.23 0.13 -0.04 1.87 2.10 1pd6A28 LYS 230 HB3 -0.08 0.02 -0.31 -0.04 1.79 1.38 1pd6A28 LYS 230 HG2 -0.05 0.06 -0.16 -0.04 1.46 1.27 1pd6A28 LYS 230 HG3 -0.03 -0.25 -0.06 -0.04 1.46 1.08 1pd6A28 LYS 230 HD2 0.04 -0.08 -0.55 -0.04 1.69 1.06 1pd6A28 LYS 230 HD3 0.00 0.09 -0.22 -0.04 1.68 1.51 1pd6A28 LYS 230 HE2 -0.01 -0.09 -0.05 -0.04 2.99 2.81 1pd6A28 LYS 230 HE3 0.02 0.03 -0.03 -0.04 2.99 2.96 1pd6A28 ILE 231 H -0.07 0.17 0.15 -0.55 8.25 7.95 1pd6A28 ILE 231 HA -0.09 0.13 0.76 -0.75 4.18 4.22 1pd6A28 ILE 231 HB -0.05 -0.19 0.03 -0.04 1.89 1.64 1pd6A28 ILE 231 HG12 -0.01 0.12 -0.38 -0.04 1.49 1.18 1pd6A28 ILE 231 HG13 -0.04 0.04 -0.06 -0.04 1.21 1.11 1pd6A28 ILE 231 HG23 -0.10 0.01 -0.00 -0.04 0.93 0.80 1pd6A28 ILE 231 HD13 0.05 -0.03 -0.36 -0.04 0.88 0.50 1pd6A28 ARG 232 H -0.10 0.15 0.18 -0.55 8.46 8.14 1pd6A28 ARG 232 HA -0.12 0.27 0.71 -0.75 4.34 4.44 1pd6A28 ARG 232 HB2 -0.10 -0.03 0.05 -0.04 1.90 1.77 1pd6A28 ARG 232 HB3 -0.09 -0.02 -0.24 -0.04 1.80 1.41 1pd6A28 ARG 232 HG2 -0.10 -0.00 -0.18 -0.04 1.67 1.34 1pd6A28 ARG 232 HG3 -0.13 0.11 -0.07 -0.04 1.67 1.53 1pd6A28 ARG 232 HD2 -0.10 -0.02 -0.03 -0.04 3.22 3.02 1pd6A28 ARG 232 HD3 -0.07 -0.02 -0.12 -0.04 3.22 2.97 1pd6A28 LEU 233 H -0.26 0.54 0.12 -0.55 8.37 8.22 1pd6A28 LEU 233 HA 0.20 0.16 0.89 -0.75 4.35 4.85 1pd6A28 LEU 233 HB2 -1.13 -0.06 0.28 -0.04 1.64 0.69 1pd6A28 LEU 233 HB3 -0.43 0.04 0.07 -0.04 1.64 1.28 1pd6A28 LEU 233 HG 0.23 0.01 -0.05 -0.04 1.64 1.79 1pd6A28 LEU 233 HD13 -0.07 -0.02 -0.21 -0.04 0.93 0.58 1pd6A28 LEU 233 HD23 0.05 0.01 -0.06 -0.04 0.89 0.85 1pd6A28 THR 234 H -0.10 0.26 0.08 -0.55 8.28 7.97 1pd6A28 THR 234 HA 0.12 0.27 0.92 -0.75 4.39 4.95 1pd6A28 THR 234 HB -0.05 -0.04 0.10 -0.04 4.32 4.29 1pd6A28 THR 234 HG23 0.04 0.01 -0.10 -0.04 1.22 1.13 1pd6A28 VAL 235 H 0.27 0.94 0.40 -0.55 8.24 9.30 1pd6A28 VAL 235 HA 0.24 0.15 0.90 -0.75 4.13 4.67 1pd6A28 VAL 235 HB 0.54 0.03 -0.17 -0.04 2.12 2.48 1pd6A28 VAL 235 HG13 0.67 -0.01 -0.23 -0.04 0.97 1.37 1pd6A28 VAL 235 HG23 0.62 0.01 -0.02 -0.04 0.95 1.52 1pd6A28 GLU 236 H 0.16 0.90 0.28 -0.55 8.60 9.39 1pd6A28 GLU 236 HA 0.05 0.08 0.91 -0.75 4.29 4.58 1pd6A28 GLU 236 HB2 0.05 0.03 0.09 -0.04 2.09 2.22 1pd6A28 GLU 236 HB3 0.06 -0.09 0.17 -0.04 1.99 2.10 1pd6A28 GLU 236 HG2 -0.01 0.08 -0.02 -0.04 2.34 2.35 1pd6A28 GLU 236 HG3 -0.02 -0.04 0.07 -0.04 2.34 2.31 1pd6A28 LEU 237 H 0.01 0.35 0.06 -0.55 8.37 8.24 1pd6A28 LEU 237 HA -0.03 0.04 0.89 -0.75 4.35 4.50 1pd6A28 LEU 237 HB2 0.01 0.59 0.30 -0.04 1.64 2.50 1pd6A28 LEU 237 HB3 0.04 -0.63 0.05 -0.04 1.64 1.05 1pd6A28 LEU 237 HG -0.13 0.01 0.02 -0.04 1.64 1.51 1pd6A28 LEU 237 HD13 -0.09 0.05 -0.02 -0.04 0.93 0.83 1pd6A28 LEU 237 HD23 -0.75 0.01 0.01 -0.04 0.89 0.12 1pd6A28 ALA 238 H -0.02 0.72 0.49 -0.55 8.40 9.04 1pd6A28 ALA 238 HA 0.14 0.18 0.77 -0.75 4.34 4.67 1pd6A28 ALA 238 HB3 0.01 0.02 -0.00 -0.04 1.41 1.40 1pd6A28 ASP 239 H -0.06 0.12 0.20 -0.55 8.40 8.11 1pd6A28 ASP 239 HA -0.13 0.13 0.51 -0.75 4.63 4.39 1pd6A28 ASP 239 HB2 -0.13 0.05 0.10 -0.04 2.71 2.69 1pd6A28 ASP 239 HB3 -0.08 -0.17 -0.04 -0.04 2.70 2.36 1pd6A28 HIS 240 H 0.10 0.01 -0.14 -0.55 8.41 7.83 1pd6A28 HIS 240 HA -0.03 0.16 0.40 -0.75 4.63 4.41 1pd6A28 HIS 240 HB2 -0.02 0.15 0.26 -0.04 3.26 3.61 1pd6A28 HIS 240 HB3 -0.01 -0.02 -0.05 -0.04 3.20 3.08 1pd6A28 HIS 240 HD2 -0.01 -0.03 -0.05 -0.04 6.97 6.83 1pd6A28 HIS 240 HE1 -0.01 -0.02 0.06 -0.04 7.75 7.74 1pd6A28 ASP 241 H 0.04 0.59 -0.02 -0.55 8.40 8.46 1pd6A28 ASP 241 HA 0.03 0.19 0.58 -0.75 4.63 4.68 1pd6A28 ASP 241 HB2 -0.01 -0.00 0.03 -0.04 2.71 2.68 1pd6A28 ASP 241 HB3 -0.00 -0.02 0.01 -0.04 2.70 2.65 1pd6A28 ALA 242 H -0.03 -0.03 -0.28 -0.55 8.40 7.51 1pd6A28 ALA 242 HA -0.05 0.02 0.37 -0.75 4.34 3.93 1pd6A28 ALA 242 HB3 -0.09 -0.01 -0.07 -0.04 1.41 1.21 1pd6A28 GLU 243 H -0.05 0.06 0.15 -0.55 8.60 8.22 1pd6A28 GLU 243 HA -0.01 0.10 0.49 -0.75 4.29 4.12 1pd6A28 GLU 243 HB2 -0.05 -0.05 0.06 -0.04 2.09 2.01 1pd6A28 GLU 243 HB3 -0.06 0.06 -0.00 -0.04 1.99 1.94 1pd6A28 GLU 243 HG2 -0.11 0.08 0.03 -0.04 2.34 2.29 1pd6A28 GLU 243 HG3 -0.07 -0.06 0.13 -0.04 2.34 2.30 1pd6A28 VAL 244 H 0.10 0.16 0.16 -0.55 8.24 8.11 1pd6A28 VAL 244 HA -0.15 0.09 0.91 -0.75 4.13 4.22 1pd6A28 VAL 244 HB -0.42 0.10 -0.08 -0.04 2.12 1.68 1pd6A28 VAL 244 HG13 -0.57 -0.01 -0.15 -0.04 0.97 0.20 1pd6A28 VAL 244 HG23 0.66 -0.01 0.01 -0.04 0.95 1.57 1pd6A28 LYS 245 H -0.12 0.49 0.40 -0.55 8.42 8.64 1pd6A28 LYS 245 HA 0.16 0.17 0.79 -0.75 4.32 4.68 1pd6A28 LYS 245 HB2 -0.05 -0.08 -0.00 -0.04 1.87 1.69 1pd6A28 LYS 245 HB3 -0.00 0.15 0.10 -0.04 1.79 2.00 1pd6A28 LYS 245 HG2 0.04 -0.01 -0.01 -0.04 1.46 1.44 1pd6A28 LYS 245 HG3 -0.00 -0.04 -0.10 -0.04 1.46 1.27 1pd6A28 LYS 245 HD2 -0.01 -0.03 -0.05 -0.04 1.69 1.57 1pd6A28 LYS 245 HD3 -0.02 -0.05 -0.12 -0.04 1.68 1.45 1pd6A28 LYS 245 HE2 -0.02 0.05 -0.12 -0.04 2.99 2.86 1pd6A28 LYS 245 HE3 -0.00 -0.03 -0.09 -0.04 2.99 2.82 1pd6A28 TRP 246 H 0.22 0.71 0.36 -0.55 7.97 8.71 1pd6A28 TRP 246 HA 0.00 -0.02 0.86 -0.75 4.62 4.71 1pd6A28 TRP 246 HB2 0.01 -0.01 0.05 -0.04 3.23 3.23 1pd6A28 TRP 246 HB3 0.01 0.10 0.19 -0.04 3.23 3.49 1pd6A28 TRP 246 HD1 0.12 0.12 -0.21 -0.04 7.22 7.21 1pd6A28 TRP 246 HE1 0.19 0.02 -0.17 -0.04 10.20 10.20 1pd6A28 TRP 246 HE3 -0.00 0.19 -0.06 -0.04 7.59 7.67 1pd6A28 TRP 246 HZ2 0.30 -0.04 -0.24 -0.04 7.44 7.42 1pd6A28 TRP 246 HZ3 0.06 -0.01 -0.12 -0.04 7.13 7.03 1pd6A28 TRP 246 HH2 0.33 -0.01 -0.25 -0.04 7.19 7.22 1pd6A28 LEU 247 H 0.14 1.02 0.16 -0.55 8.37 9.14 1pd6A28 LEU 247 HA -0.12 0.03 0.87 -0.75 4.35 4.38 1pd6A28 LEU 247 HB2 -0.06 -0.09 -0.37 -0.04 1.64 1.08 1pd6A28 LEU 247 HB3 -0.07 -0.09 -0.24 -0.04 1.64 1.19 1pd6A28 LEU 247 HG -0.07 -0.05 -0.25 -0.04 1.64 1.23 1pd6A28 LEU 247 HD13 -0.07 0.00 -0.43 -0.04 0.93 0.40 1pd6A28 LEU 247 HD23 -0.07 -0.05 -0.12 -0.04 0.89 0.61 1pd6A28 LYS 248 H -0.23 0.86 0.20 -0.55 8.42 8.69 1pd6A28 LYS 248 HA -0.49 0.19 1.10 -0.75 4.32 4.37 1pd6A28 LYS 248 HB2 -0.22 0.02 0.13 -0.04 1.87 1.76 1pd6A28 LYS 248 HB3 -0.98 -0.02 0.02 -0.04 1.79 0.77 1pd6A28 LYS 248 HG2 -0.29 0.04 -0.14 -0.04 1.46 1.03 1pd6A28 LYS 248 HG3 -0.14 -0.08 -0.05 -0.04 1.46 1.14 1pd6A28 LYS 248 HD2 -0.01 0.01 -0.03 -0.04 1.69 1.62 1pd6A28 LYS 248 HD3 -0.06 -0.02 -0.07 -0.04 1.68 1.50 1pd6A28 LYS 248 HE2 -0.15 0.06 -0.13 -0.04 2.99 2.73 1pd6A28 LYS 248 HE3 -0.04 -0.03 -0.08 -0.04 2.99 2.79 1pd6A28 ASN 249 H 0.02 0.56 0.38 -0.55 8.53 8.94 1pd6A28 ASN 249 HA -0.02 -0.06 0.40 -0.75 4.76 4.33 1pd6A28 ASN 249 HB2 0.04 -0.01 0.35 -0.04 2.88 3.21 1pd6A28 ASN 249 HB3 0.01 -0.00 0.23 -0.04 2.79 2.98 1pd6A28 ASN 249 HD21 -0.01 -0.01 -0.04 -0.04 7.03 6.93 1pd6A28 ASN 249 HD22 -0.01 0.05 -0.27 -0.04 7.74 7.46 1pd6A28 GLY 250 H -0.04 0.08 0.17 -0.55 8.43 8.10 1pd6A28 GLY 250 HA2 -0.03 -0.05 0.40 -0.51 4.01 3.82 1pd6A28 GLY 250 HA3 -0.03 0.12 0.62 -0.51 4.01 4.21 1pd6A28 GLN 251 H -0.06 0.25 -0.60 -0.55 8.47 7.52 1pd6A28 GLN 251 HA -0.05 0.08 0.77 -0.75 4.36 4.40 1pd6A28 GLN 251 HB2 -0.08 -0.04 -0.02 -0.04 2.15 1.98 1pd6A28 GLN 251 HB3 -0.07 0.07 -0.04 -0.04 2.02 1.93 1pd6A28 GLN 251 HG2 -0.03 0.00 -0.02 -0.04 2.40 2.31 1pd6A28 GLN 251 HG3 -0.03 0.02 -0.06 -0.04 2.39 2.29 1pd6A28 GLN 251 HE21 0.00 -0.01 -0.01 -0.04 6.97 6.90 1pd6A28 GLN 251 HE22 -0.01 0.01 -0.02 -0.04 7.69 7.63 1pd6A28 GLU 252 H -0.07 0.11 0.17 -0.55 8.60 8.27 1pd6A28 GLU 252 HA -0.09 0.08 0.48 -0.75 4.29 4.01 1pd6A28 GLU 252 HB2 -0.05 0.02 0.10 -0.04 2.09 2.12 1pd6A28 GLU 252 HB3 -0.06 -0.04 0.08 -0.04 1.99 1.93 1pd6A28 GLU 252 HG2 -0.07 0.08 -0.20 -0.04 2.34 2.12 1pd6A28 GLU 252 HG3 -0.05 0.02 -0.02 -0.04 2.34 2.25 1pd6A28 ILE 253 H -0.12 0.60 0.38 -0.55 8.25 8.57 1pd6A28 ILE 253 HA -0.47 0.08 0.87 -0.75 4.18 3.90 1pd6A28 ILE 253 HB -0.15 -0.07 -0.94 -0.04 1.89 0.69 1pd6A28 ILE 253 HG12 -1.24 0.01 -0.13 -0.04 1.49 0.08 1pd6A28 ILE 253 HG13 -0.45 -0.01 -0.34 -0.04 1.21 0.37 1pd6A28 ILE 253 HG23 -0.13 0.03 -0.24 -0.04 0.93 0.55 1pd6A28 ILE 253 HD13 -0.50 0.00 -0.32 -0.04 0.88 0.02 1pd6A28 GLN 254 H -0.21 0.11 -0.00 -0.55 8.47 7.81 1pd6A28 GLN 254 HA 0.05 0.15 0.80 -0.75 4.36 4.60 1pd6A28 GLN 254 HB2 0.04 0.05 0.16 -0.04 2.15 2.36 1pd6A28 GLN 254 HB3 0.06 0.00 0.22 -0.04 2.02 2.26 1pd6A28 GLN 254 HG2 -0.00 0.03 -0.09 -0.04 2.40 2.30 1pd6A28 GLN 254 HG3 -0.03 -0.00 -0.09 -0.04 2.39 2.23 1pd6A28 GLN 254 HE21 0.00 0.01 -0.02 -0.04 6.97 6.92 1pd6A28 GLN 254 HE22 0.01 -0.00 0.00 -0.04 7.69 7.66 1pd6A28 MET 255 H 0.13 0.17 0.18 -0.55 8.47 8.41 1pd6A28 MET 255 HA 0.29 0.47 0.90 -0.75 4.52 5.43 1pd6A28 MET 255 HB2 0.52 -0.01 0.15 -0.04 2.15 2.76 1pd6A28 MET 255 HB3 0.30 0.08 -0.14 -0.04 2.03 2.22 1pd6A28 MET 255 HG2 0.10 -0.00 -0.04 -0.04 2.63 2.64 1pd6A28 MET 255 HG3 0.14 -0.11 0.08 -0.04 2.56 2.63 1pd6A28 MET 255 HE3 0.04 -0.01 -0.01 -0.04 2.10 2.08 1pd6A28 SER 256 H 0.19 0.87 0.25 -0.55 8.46 9.22 1pd6A28 SER 256 HA 0.12 0.03 0.54 -0.75 4.49 4.43 1pd6A28 SER 256 HB2 0.09 0.38 0.01 -0.04 3.95 4.39 1pd6A28 SER 256 HB3 0.06 -0.21 0.15 -0.04 3.93 3.89 1pd6A28 GLY 257 H 0.03 0.11 0.13 -0.55 8.43 8.15 1pd6A28 GLY 257 HA2 -0.07 0.12 0.45 -0.51 4.01 4.00 1pd6A28 GLY 257 HA3 -0.02 0.00 0.30 -0.51 4.01 3.78 1pd6A28 SER 258 H -0.03 -0.03 -0.15 -0.55 8.46 7.71 1pd6A28 SER 258 HA -0.06 0.16 0.63 -0.75 4.49 4.46 1pd6A28 SER 258 HB2 -0.07 0.04 0.01 -0.04 3.95 3.89 1pd6A28 SER 258 HB3 -0.04 0.01 0.05 -0.04 3.93 3.91 1pd6A28 LYS 259 H -0.15 0.02 0.01 -0.55 8.42 7.75 1pd6A28 LYS 259 HA -0.27 0.00 0.82 -0.75 4.32 4.12 1pd6A28 LYS 259 HB2 -0.59 -0.05 0.02 -0.04 1.87 1.20 1pd6A28 LYS 259 HB3 -1.48 0.01 -0.02 -0.04 1.79 0.26 1pd6A28 LYS 259 HG2 -0.29 0.01 0.02 -0.04 1.46 1.16 1pd6A28 LYS 259 HG3 -0.25 0.42 0.08 -0.04 1.46 1.67 1pd6A28 LYS 259 HD2 -0.11 0.04 -0.14 -0.04 1.69 1.44 1pd6A28 LYS 259 HD3 -0.15 -0.27 -0.16 -0.04 1.68 1.06 1pd6A28 LYS 259 HE2 -0.08 0.06 -0.01 -0.04 2.99 2.92 1pd6A28 LYS 259 HE3 -0.06 -0.02 -0.03 -0.04 2.99 2.85 1pd6A28 TYR 260 H -0.26 0.04 0.14 -0.55 8.29 7.65 1pd6A28 TYR 260 HA -0.01 0.03 0.18 -0.75 4.56 4.01 1pd6A28 TYR 260 HB2 0.07 -0.06 -0.01 -0.04 3.06 3.02 1pd6A28 TYR 260 HB3 0.09 0.22 -0.05 -0.04 2.98 3.19 1pd6A28 TYR 260 HD2 0.05 0.04 -0.20 -0.04 7.15 6.99 1pd6A28 TYR 260 HE2 0.01 0.02 -0.10 -0.04 6.85 6.74 1pd6A28 ILE 261 H -0.03 0.72 0.05 -0.55 8.25 8.44 1pd6A28 ILE 261 HA -0.07 0.18 0.64 -0.75 4.18 4.18 1pd6A28 ILE 261 HB -0.10 -0.08 0.16 -0.04 1.89 1.83 1pd6A28 ILE 261 HG12 -0.11 0.10 -0.15 -0.04 1.49 1.29 1pd6A28 ILE 261 HG13 -0.09 -0.11 -0.33 -0.04 1.21 0.64 1pd6A28 ILE 261 HG23 -0.24 0.01 -0.10 -0.04 0.93 0.56 1pd6A28 ILE 261 HD13 -0.09 -0.03 -0.02 -0.04 0.88 0.69 1pd6A28 PHE 262 H -0.26 0.12 0.20 -0.55 8.34 7.84 1pd6A28 PHE 262 HA 0.09 0.17 0.75 -0.75 4.62 4.87 1pd6A28 PHE 262 HB2 0.11 0.01 0.06 -0.04 3.15 3.29 1pd6A28 PHE 262 HB3 0.13 0.04 0.09 -0.04 3.06 3.28 1pd6A28 PHE 262 HD2 0.07 0.02 -0.07 -0.04 7.28 7.25 1pd6A28 PHE 262 HE2 0.04 -0.02 -0.03 -0.04 7.38 7.33 1pd6A28 PHE 262 HZ 0.03 -0.02 -0.01 -0.04 7.32 7.28 1pd6A28 GLU 263 H 0.19 0.64 0.46 -0.55 8.60 9.35 1pd6A28 GLU 263 HA 0.09 0.09 0.72 -0.75 4.29 4.44 1pd6A28 GLU 263 HB2 -0.03 0.03 -0.21 -0.04 2.09 1.85 1pd6A28 GLU 263 HB3 0.01 -0.02 -0.03 -0.04 1.99 1.91 1pd6A28 GLU 263 HG2 -0.02 -0.04 -0.11 -0.04 2.34 2.14 1pd6A28 GLU 263 HG3 0.03 0.01 -0.18 -0.04 2.34 2.15 1pd6A28 SER 264 H 0.09 0.21 0.16 -0.55 8.46 8.37 1pd6A28 SER 264 HA 0.10 0.18 0.97 -0.75 4.49 4.99 1pd6A28 SER 264 HB2 0.12 -0.02 -0.17 -0.04 3.95 3.84 1pd6A28 SER 264 HB3 0.08 -0.07 0.02 -0.04 3.93 3.92 1pd6A28 ILE 265 H 0.05 1.12 0.10 -0.55 8.25 8.97 1pd6A28 ILE 265 HA 0.02 0.10 0.87 -0.75 4.18 4.42 1pd6A28 ILE 265 HB 0.02 -0.02 0.15 -0.04 1.89 2.00 1pd6A28 ILE 265 HG12 0.01 0.06 -0.17 -0.04 1.49 1.35 1pd6A28 ILE 265 HG13 0.03 -0.06 -0.46 -0.04 1.21 0.68 1pd6A28 ILE 265 HG23 0.00 -0.01 -0.03 -0.04 0.93 0.86 1pd6A28 ILE 265 HD13 0.00 -0.01 -0.11 -0.04 0.88 0.72 1pd6A28 GLY 266 H 0.01 0.17 -0.02 -0.55 8.43 8.05 1pd6A28 GLY 266 HA2 -0.00 0.05 0.34 -0.51 4.01 3.89 1pd6A28 GLY 266 HA3 -0.02 -0.03 0.47 -0.51 4.01 3.91 1pd6A28 ALA 267 H -0.11 0.09 0.27 -0.55 8.40 8.10 1pd6A28 ALA 267 HA -0.12 0.11 0.52 -0.75 4.34 4.10 1pd6A28 ALA 267 HB3 -0.69 -0.01 0.09 -0.04 1.41 0.77 1pd6A28 LYS 268 H -0.05 0.12 0.11 -0.55 8.42 8.05 1pd6A28 LYS 268 HA 0.04 0.01 0.86 -0.75 4.32 4.47 1pd6A28 LYS 268 HB2 0.02 0.17 0.24 -0.04 1.87 2.26 1pd6A28 LYS 268 HB3 0.05 0.00 -0.03 -0.04 1.79 1.77 1pd6A28 LYS 268 HG2 0.02 -0.04 -0.04 -0.04 1.46 1.36 1pd6A28 LYS 268 HG3 -0.02 -0.11 0.13 -0.04 1.46 1.42 1pd6A28 LYS 268 HD2 -0.00 0.02 0.03 -0.04 1.69 1.69 1pd6A28 LYS 268 HD3 0.01 -0.00 -0.05 -0.04 1.68 1.61 1pd6A28 LYS 268 HE2 -0.01 -0.03 0.01 -0.04 2.99 2.92 1pd6A28 LYS 268 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.93 1pd6A28 ARG 269 H 0.14 0.37 0.48 -0.55 8.46 8.89 1pd6A28 ARG 269 HA 0.15 0.14 1.02 -0.75 4.34 4.89 1pd6A28 ARG 269 HB2 0.09 0.09 0.10 -0.04 1.90 2.14 1pd6A28 ARG 269 HB3 0.23 -0.10 0.14 -0.04 1.80 2.04 1pd6A28 ARG 269 HG2 0.22 -0.09 0.07 -0.04 1.67 1.83 1pd6A28 ARG 269 HG3 0.42 0.05 0.11 -0.04 1.67 2.22 1pd6A28 ARG 269 HD2 0.21 -0.10 0.03 -0.04 3.22 3.31 1pd6A28 ARG 269 HD3 0.17 0.11 0.23 -0.04 3.22 3.68 1pd6A28 THR 270 H 0.20 0.95 0.43 -0.55 8.28 9.32 1pd6A28 THR 270 HA 0.11 0.56 0.94 -0.75 4.39 5.24 1pd6A28 THR 270 HB 0.04 -0.06 -0.16 -0.04 4.32 4.10 1pd6A28 THR 270 HG23 -0.07 -0.04 -0.40 -0.04 1.22 0.67 1pd6A28 LEU 271 H -0.49 0.53 0.22 -0.55 8.37 8.08 1pd6A28 LEU 271 HA -0.26 0.34 0.96 -0.75 4.35 4.63 1pd6A28 LEU 271 HB2 -3.12 0.06 0.01 -0.04 1.64 -1.46 1pd6A28 LEU 271 HB3 -1.26 -0.10 0.20 -0.04 1.64 0.44 1pd6A28 LEU 271 HG -0.85 0.00 -0.09 -0.04 1.64 0.67 1pd6A28 LEU 271 HD13 -0.05 -0.02 -0.33 -0.04 0.93 0.49 1pd6A28 LEU 271 HD23 -0.02 0.10 -0.25 -0.04 0.89 0.67 1pd6A28 THR 272 H -0.11 0.95 0.19 -0.55 8.28 8.76 1pd6A28 THR 272 HA -0.12 0.07 0.57 -0.75 4.39 4.16 1pd6A28 THR 272 HB -0.10 -0.02 0.06 -0.04 4.32 4.22 1pd6A28 THR 272 HG23 -0.09 0.00 -0.23 -0.04 1.22 0.86 1pd6A28 ILE 273 H -0.09 1.07 0.29 -0.55 8.25 8.98 1pd6A28 ILE 273 HA -0.07 -0.07 1.04 -0.75 4.18 4.33 1pd6A28 ILE 273 HB 0.02 0.15 0.04 -0.04 1.89 2.06 1pd6A28 ILE 273 HG12 0.22 -0.07 -0.00 -0.04 1.49 1.59 1pd6A28 ILE 273 HG13 0.56 0.05 -0.06 -0.04 1.21 1.72 1pd6A28 ILE 273 HG23 -0.06 -0.03 -0.16 -0.04 0.93 0.63 1pd6A28 ILE 273 HD13 -0.17 -0.06 0.01 -0.04 0.88 0.62 1pd6A28 SER 274 H -0.12 0.16 0.21 -0.55 8.46 8.17 1pd6A28 SER 274 HA -0.06 0.02 0.82 -0.75 4.49 4.51 1pd6A28 SER 274 HB2 -0.09 0.04 -0.10 -0.04 3.95 3.76 1pd6A28 SER 274 HB3 -0.05 -0.06 0.02 -0.04 3.93 3.79 1pd6A28 GLN 275 H -0.04 0.10 0.08 -0.55 8.47 8.07 1pd6A28 GLN 275 HA -0.02 -0.09 0.35 -0.75 4.36 3.84 1pd6A28 GLN 275 HB2 -0.05 0.22 -0.03 -0.04 2.15 2.24 1pd6A28 GLN 275 HB3 -0.02 -0.00 0.11 -0.04 2.02 2.06 1pd6A28 GLN 275 HG2 -0.02 -0.01 0.02 -0.04 2.40 2.34 1pd6A28 GLN 275 HG3 -0.04 -0.02 -0.19 -0.04 2.39 2.11 1pd6A28 GLN 275 HE21 -0.02 0.02 -0.03 -0.04 6.97 6.89 1pd6A28 GLN 275 HE22 -0.02 0.02 -0.03 -0.04 7.69 7.61 1pd6A28 CYS 276 H -0.03 -0.02 -0.16 -0.55 8.50 7.74 1pd6A28 CYS 276 HA -0.01 0.17 0.54 -0.75 4.58 4.53 1pd6A28 CYS 276 HB2 -0.07 -0.07 -0.20 -0.04 2.97 2.59 1pd6A28 CYS 276 HB3 -0.12 0.06 0.05 -0.04 2.97 2.93 1pd6A28 SER 277 H -0.01 0.13 -0.07 -0.55 8.46 7.97 1pd6A28 SER 277 HA -0.01 0.20 0.60 -0.75 4.49 4.52 1pd6A28 SER 277 HB2 -0.00 0.03 0.20 -0.04 3.95 4.13 1pd6A28 SER 277 HB3 -0.00 -0.19 0.16 -0.04 3.93 3.86 1pd6A28 LEU 278 H -0.00 0.16 0.05 -0.55 8.37 8.03 1pd6A28 LEU 278 HA 0.00 0.12 0.34 -0.75 4.35 4.06 1pd6A28 LEU 278 HB2 0.00 0.00 0.18 -0.04 1.64 1.78 1pd6A28 LEU 278 HB3 0.00 0.08 0.19 -0.04 1.64 1.87 1pd6A28 LEU 278 HG 0.00 -0.06 0.03 -0.04 1.64 1.58 1pd6A28 LEU 278 HD13 0.01 0.02 0.03 -0.04 0.93 0.94 1pd6A28 LEU 278 HD23 0.01 -0.01 -0.13 -0.04 0.89 0.73 1pd6A28 ALA 279 H -0.01 0.61 0.10 -0.55 8.40 8.55 1pd6A28 ALA 279 HA -0.00 0.13 0.45 -0.75 4.34 4.16 1pd6A28 ALA 279 HB3 0.00 0.00 -0.26 -0.04 1.41 1.12 1pd6A28 ASP 280 H -0.01 0.08 -0.11 -0.55 8.40 7.81 1pd6A28 ASP 280 HA 0.02 0.23 0.63 -0.75 4.63 4.77 1pd6A28 ASP 280 HB2 -0.01 -0.25 0.05 -0.04 2.71 2.45 1pd6A28 ASP 280 HB3 0.05 0.05 0.16 -0.04 2.70 2.93 1pd6A28 ASP 281 H -0.04 -0.07 -0.40 -0.55 8.40 7.35 1pd6A28 ASP 281 HA -0.13 0.01 0.29 -0.75 4.63 4.05 1pd6A28 ASP 281 HB2 -0.16 0.19 0.20 -0.04 2.71 2.89 1pd6A28 ASP 281 HB3 -0.05 -0.11 0.07 -0.04 2.70 2.57 1pd6A28 ALA 282 H -0.18 0.24 0.18 -0.55 8.40 8.09 1pd6A28 ALA 282 HA -0.13 0.05 0.48 -0.75 4.34 3.99 1pd6A28 ALA 282 HB3 0.03 0.05 0.13 -0.04 1.41 1.58 1pd6A28 ALA 283 H 0.09 0.24 0.25 -0.55 8.40 8.44 1pd6A28 ALA 283 HA -0.01 0.02 0.82 -0.75 4.34 4.42 1pd6A28 ALA 283 HB3 -0.00 0.01 -0.08 -0.04 1.41 1.29 1pd6A28 TYR 284 H 0.06 0.60 0.18 -0.55 8.29 8.57 1pd6A28 TYR 284 HA -0.01 0.21 1.26 -0.75 4.56 5.27 1pd6A28 TYR 284 HB2 -0.09 -0.05 0.09 -0.04 3.06 2.96 1pd6A28 TYR 284 HB3 0.04 0.09 -0.01 -0.04 2.98 3.05 1pd6A28 TYR 284 HD2 0.01 -0.05 -0.50 -0.04 7.15 6.56 1pd6A28 TYR 284 HE2 0.09 -0.01 -0.05 -0.04 6.85 6.84 1pd6A28 GLN 285 H 0.00 0.42 0.13 -0.55 8.47 8.48 1pd6A28 GLN 285 HA -0.05 0.25 0.73 -0.75 4.36 4.53 1pd6A28 GLN 285 HB2 -0.06 -0.02 -0.13 -0.04 2.15 1.90 1pd6A28 GLN 285 HB3 -0.09 -0.07 -0.31 -0.04 2.02 1.51 1pd6A28 GLN 285 HG2 -0.05 -0.02 -0.23 -0.04 2.40 2.07 1pd6A28 GLN 285 HG3 -0.04 -0.14 -0.14 -0.04 2.39 2.03 1pd6A28 GLN 285 HE21 -0.02 -0.14 -0.04 -0.04 6.97 6.73 1pd6A28 GLN 285 HE22 -0.02 0.01 -0.11 -0.04 7.69 7.54 1pd6A28 CYS 286 H -0.24 0.53 0.34 -0.55 8.50 8.59 1pd6A28 CYS 286 HA -0.42 0.15 0.96 -0.75 4.58 4.52 1pd6A28 CYS 286 HB2 -1.57 -0.05 0.09 -0.04 2.97 1.39 1pd6A28 CYS 286 HB3 -1.81 0.04 0.07 -0.04 2.97 1.22 1pd6A28 VAL 287 H -0.54 0.84 0.30 -0.55 8.24 8.29 1pd6A28 VAL 287 HA -0.05 0.53 1.10 -0.75 4.13 4.96 1pd6A28 VAL 287 HB -0.08 0.05 -0.75 -0.04 2.12 1.31 1pd6A28 VAL 287 HG13 -0.13 -0.10 -0.87 -0.04 0.97 -0.16 1pd6A28 VAL 287 HG23 -0.06 -0.05 -0.59 -0.04 0.95 0.21 1pd6A28 VAL 288 H 0.08 0.44 0.20 -0.55 8.24 8.40 1pd6A28 VAL 288 HA -0.10 0.17 1.07 -0.75 4.13 4.52 1pd6A28 VAL 288 HB -0.04 0.13 0.17 -0.04 2.12 2.34 1pd6A28 VAL 288 HG13 -0.10 -0.03 -0.09 -0.04 0.97 0.71 1pd6A28 VAL 288 HG23 -0.50 -0.00 -0.15 -0.04 0.95 0.25 1pd6A28 GLY 289 H -0.05 0.29 0.06 -0.55 8.43 8.18 1pd6A28 GLY 289 HA2 -0.04 0.06 0.38 -0.51 4.01 3.91 1pd6A28 GLY 289 HA3 -0.03 0.09 0.44 -0.51 4.01 3.99 1pd6A28 GLY 290 H -0.03 0.40 -0.76 -0.55 8.43 7.50 1pd6A28 GLY 290 HA2 -0.03 0.08 0.25 -0.51 4.01 3.79 1pd6A28 GLY 290 HA3 -0.03 0.06 0.25 -0.51 4.01 3.79 1pd6A28 GLU 291 H -0.02 0.20 0.14 -0.55 8.60 8.37 1pd6A28 GLU 291 HA -0.02 0.06 0.48 -0.75 4.29 4.05 1pd6A28 GLU 291 HB2 0.01 0.04 0.26 -0.04 2.09 2.35 1pd6A28 GLU 291 HB3 -0.00 -0.03 0.06 -0.04 1.99 1.98 1pd6A28 GLU 291 HG2 -0.00 -0.04 0.07 -0.04 2.34 2.32 1pd6A28 GLU 291 HG3 -0.01 0.05 0.06 -0.04 2.34 2.40 1pd6A28 LYS 292 H -0.05 0.12 0.24 -0.55 8.42 8.18 1pd6A28 LYS 292 HA -0.14 0.58 0.98 -0.75 4.32 4.99 1pd6A28 LYS 292 HB2 -0.09 -0.08 -0.23 -0.04 1.87 1.44 1pd6A28 LYS 292 HB3 -0.08 0.06 -0.25 -0.04 1.79 1.48 1pd6A28 LYS 292 HG2 -0.05 0.07 0.10 -0.04 1.46 1.55 1pd6A28 LYS 292 HG3 -0.05 -0.11 0.04 -0.04 1.46 1.30 1pd6A28 LYS 292 HD2 -0.05 -0.06 -0.12 -0.04 1.69 1.42 1pd6A28 LYS 292 HD3 -0.05 0.06 -0.13 -0.04 1.68 1.51 1pd6A28 LYS 292 HE2 -0.04 0.04 -0.04 -0.04 2.99 2.91 1pd6A28 LYS 292 HE3 -0.04 0.06 -0.02 -0.04 2.99 2.95 1pd6A28 CYS 293 H -0.25 0.64 0.36 -0.55 8.50 8.70 1pd6A28 CYS 293 HA -0.09 0.18 0.85 -0.75 4.58 4.77 1pd6A28 CYS 293 HB2 -0.13 0.05 -0.13 -0.04 2.97 2.72 1pd6A28 CYS 293 HB3 -0.12 -0.02 0.00 -0.04 2.97 2.79 1pd6A28 SER 294 H -0.05 0.16 -0.23 -0.55 8.46 7.79 1pd6A28 SER 294 HA -0.05 0.02 0.47 -0.75 4.49 4.18 1pd6A28 SER 294 HB2 -0.02 0.00 -0.13 -0.04 3.95 3.77 1pd6A28 SER 294 HB3 -0.03 -0.05 -0.05 -0.04 3.93 3.76 1pd6A28 THR 295 H -0.05 0.18 -0.19 -0.55 8.28 7.67 1pd6A28 THR 295 HA -0.01 0.10 0.63 -0.75 4.39 4.36 1pd6A28 THR 295 HB -0.18 -0.00 -0.29 -0.04 4.32 3.81 1pd6A28 THR 295 HG23 -0.84 0.00 -0.03 -0.04 1.22 0.31 1pd6A28 GLU 296 H 0.07 0.60 0.14 -0.55 8.60 8.86 1pd6A28 GLU 296 HA -0.01 0.01 0.83 -0.75 4.29 4.37 1pd6A28 GLU 296 HB2 0.37 0.01 0.30 -0.04 2.09 2.73 1pd6A28 GLU 296 HB3 0.03 0.03 0.21 -0.04 1.99 2.23 1pd6A28 GLU 296 HG2 0.05 -0.08 0.03 -0.04 2.34 2.29 1pd6A28 GLU 296 HG3 0.10 0.15 0.22 -0.04 2.34 2.77 1pd6A28 LEU 297 H -0.17 0.98 0.46 -0.55 8.37 9.10 1pd6A28 LEU 297 HA 0.05 0.31 1.07 -0.75 4.35 5.02 1pd6A28 LEU 297 HB2 -0.18 -0.03 -0.14 -0.04 1.64 1.25 1pd6A28 LEU 297 HB3 -0.17 -0.31 -0.15 -0.04 1.64 0.97 1pd6A28 LEU 297 HG -0.19 -0.05 -0.32 -0.04 1.64 1.04 1pd6A28 LEU 297 HD13 -0.12 0.06 -0.05 -0.04 0.93 0.77 1pd6A28 LEU 297 HD23 -0.88 0.02 -0.12 -0.04 0.89 -0.13 1pd6A28 PHE 298 H 0.25 1.03 0.35 -0.55 8.34 9.41 1pd6A28 PHE 298 HA -0.01 0.13 0.93 -0.75 4.62 4.91 1pd6A28 PHE 298 HB2 0.01 0.02 -0.07 -0.04 3.15 3.07 1pd6A28 PHE 298 HB3 0.00 -0.00 0.00 -0.04 3.06 3.02 1pd6A28 PHE 298 HD2 0.02 0.01 -0.19 -0.04 7.28 7.08 1pd6A28 PHE 298 HE2 0.02 0.01 -0.06 -0.04 7.38 7.31 1pd6A28 PHE 298 HZ 0.01 0.00 -0.04 -0.04 7.32 7.25 1pd6A28 VAL 299 H 0.10 0.19 0.14 -0.55 8.24 8.12 1pd6A28 VAL 299 HA 0.04 0.10 1.18 -0.75 4.13 4.69 1pd6A28 VAL 299 HB -0.01 0.15 -0.06 -0.04 2.12 2.16 1pd6A28 VAL 299 HG13 0.01 0.01 -0.04 -0.04 0.97 0.92 1pd6A28 VAL 299 HG23 0.01 -0.03 -0.32 -0.04 0.95 0.56 1pd6A28 LYS 300 H 0.03 0.78 0.17 -0.55 8.42 8.84 1pd6A28 LYS 300 HA 0.03 0.10 0.72 -0.75 4.32 4.41 1pd6A28 LYS 300 HB2 0.02 0.06 -0.12 -0.04 1.87 1.79 1pd6A28 LYS 300 HB3 0.01 -0.04 -0.03 -0.04 1.79 1.70 1pd6A28 LYS 300 HG2 0.01 0.01 -0.08 -0.04 1.46 1.36 1pd6A28 LYS 300 HG3 0.03 -0.05 -0.21 -0.04 1.46 1.19 1pd6A28 LYS 300 HD2 0.00 -0.01 -0.05 -0.04 1.69 1.58 1pd6A28 LYS 300 HD3 -0.01 0.02 -0.06 -0.04 1.68 1.59 1pd6A28 LYS 300 HE2 0.01 0.13 -0.15 -0.04 2.99 2.94 1pd6A28 LYS 300 HE3 0.01 -0.06 -0.17 -0.04 2.99 2.74 1pd6A28 GLU 301 H 0.01 0.18 0.08 -0.55 8.60 8.33 1pd6A28 GLU 301 HA 0.01 0.08 0.39 -0.75 4.29 4.01 1pd6A28 GLU 301 HB2 0.00 0.03 0.12 -0.04 2.09 2.20 1pd6A28 GLU 301 HB3 0.00 0.05 0.09 -0.04 1.99 2.09 1pd6A28 GLU 301 HG2 0.01 -0.03 -0.01 -0.04 2.34 2.27 1pd6A28 GLU 301 HG3 0.01 0.03 0.05 -0.04 2.34 2.38