============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 8 1.000 48.811 65.821 46.374 -99.200 -91.000 TYR 51 0.840 67.007 46.597 40.985 -99.200 -91.000 TYR 52 0.840 66.497 49.714 45.296 -99.200 -91.000 PHE 74 1.000 45.110 39.545 47.263 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pybD1 ALA 205 HA -0.00 -0.04 0.14 -0.75 4.34 3.67 1pybD1 ALA 205 HB3 -0.01 -0.02 0.08 -0.04 1.41 1.41 1pybD1 LEU 206 H -0.00 0.22 0.17 -0.55 8.37 8.21 1pybD1 LEU 206 HA 0.00 0.19 0.54 -0.75 4.35 4.32 1pybD1 LEU 206 HB2 0.01 -0.04 -0.10 -0.04 1.64 1.46 1pybD1 LEU 206 HB3 0.01 -0.11 0.12 -0.04 1.64 1.61 1pybD1 LEU 206 HG 0.00 0.08 -0.42 -0.04 1.64 1.26 1pybD1 LEU 206 HD13 0.00 -0.02 -0.05 -0.04 0.93 0.83 1pybD1 LEU 206 HD23 0.00 0.03 0.14 -0.04 0.89 1.02 1pybD1 ILE 207 H 0.01 0.19 0.11 -0.55 8.25 8.00 1pybD1 ILE 207 HA 0.00 0.13 0.46 -0.75 4.18 4.01 1pybD1 ILE 207 HB 0.01 -0.04 0.29 -0.04 1.89 2.12 1pybD1 ILE 207 HG12 0.00 0.07 0.06 -0.04 1.49 1.58 1pybD1 ILE 207 HG13 0.01 -0.01 0.16 -0.04 1.21 1.32 1pybD1 ILE 207 HG23 0.01 -0.04 0.05 -0.04 0.93 0.91 1pybD1 ILE 207 HD13 0.01 0.02 0.07 -0.04 0.88 0.93 1pybD1 GLY 208 H -0.01 0.40 0.36 -0.55 8.43 8.64 1pybD1 GLY 208 HA2 0.02 0.03 0.36 -0.51 4.01 3.92 1pybD1 GLY 208 HA3 -0.02 0.09 0.41 -0.51 4.01 3.98 1pybD1 ILE 209 H 0.04 0.33 -0.52 -0.55 8.25 7.55 1pybD1 ILE 209 HA 0.07 0.28 0.88 -0.75 4.18 4.67 1pybD1 ILE 209 HB 0.03 -0.12 0.09 -0.04 1.89 1.85 1pybD1 ILE 209 HG12 0.00 0.13 -0.13 -0.04 1.49 1.45 1pybD1 ILE 209 HG13 0.00 -0.17 -0.50 -0.04 1.21 0.50 1pybD1 ILE 209 HG23 0.04 0.03 -0.09 -0.04 0.93 0.87 1pybD1 ILE 209 HD13 0.00 0.01 -0.05 -0.04 0.88 0.81 1pybD1 GLU 210 H 0.04 0.14 0.15 -0.55 8.60 8.38 1pybD1 GLU 210 HA 0.04 0.12 0.39 -0.75 4.29 4.08 1pybD1 GLU 210 HB2 0.02 -0.02 0.19 -0.04 2.09 2.25 1pybD1 GLU 210 HB3 0.02 0.07 0.01 -0.04 1.99 2.05 1pybD1 GLU 210 HG2 0.02 0.06 0.07 -0.04 2.34 2.44 1pybD1 GLU 210 HG3 0.02 -0.05 0.10 -0.04 2.34 2.37 1pybD1 ASP 211 H 0.05 0.16 -0.09 -0.55 8.40 7.98 1pybD1 ASP 211 HA 0.03 0.11 0.41 -0.75 4.63 4.43 1pybD1 ASP 211 HB2 0.07 -0.03 0.00 -0.04 2.71 2.71 1pybD1 ASP 211 HB3 0.05 0.05 -0.06 -0.04 2.70 2.71 1pybD1 PHE 212 H 0.20 0.07 -0.41 -0.55 8.34 7.65 1pybD1 PHE 212 HA -0.00 0.06 0.41 -0.75 4.62 4.33 1pybD1 PHE 212 HB2 -0.00 -0.05 -0.05 -0.04 3.15 3.00 1pybD1 PHE 212 HB3 -0.00 0.15 -0.01 -0.04 3.06 3.16 1pybD1 PHE 212 HD2 -0.00 -0.02 -0.06 -0.04 7.28 7.16 1pybD1 PHE 212 HE2 -0.00 -0.03 -0.05 -0.04 7.38 7.26 1pybD1 PHE 212 HZ -0.00 -0.14 -0.11 -0.04 7.32 7.03 1pybD1 LEU 213 H 0.09 0.35 -0.30 -0.55 8.37 7.96 1pybD1 LEU 213 HA -0.09 0.05 0.30 -0.75 4.35 3.85 1pybD1 LEU 213 HB2 0.01 0.16 0.08 -0.04 1.64 1.85 1pybD1 LEU 213 HB3 -0.01 -0.04 0.03 -0.04 1.64 1.58 1pybD1 LEU 213 HG 0.09 0.38 0.01 -0.04 1.64 2.09 1pybD1 LEU 213 HD13 0.03 -0.04 -0.05 -0.04 0.93 0.83 1pybD1 LEU 213 HD23 0.07 -0.01 -0.02 -0.04 0.89 0.88 1pybD1 LYS 214 H -0.04 0.21 -0.57 -0.55 8.42 7.46 1pybD1 LYS 214 HA -0.05 0.04 0.54 -0.75 4.32 4.10 1pybD1 LYS 214 HB2 -0.03 0.15 0.13 -0.04 1.87 2.09 1pybD1 LYS 214 HB3 -0.03 -0.03 0.04 -0.04 1.79 1.73 1pybD1 LYS 214 HG2 -0.01 -0.04 0.02 -0.04 1.46 1.38 1pybD1 LYS 214 HG3 -0.01 0.17 0.09 -0.04 1.46 1.67 1pybD1 LYS 214 HD2 0.00 -0.02 0.06 -0.04 1.69 1.69 1pybD1 LYS 214 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.64 1pybD1 LYS 214 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1pybD1 LYS 214 HE3 0.00 -0.01 -0.08 -0.04 2.99 2.87 1pybD1 VAL 215 H -0.13 0.24 -0.15 -0.55 8.24 7.65 1pybD1 VAL 215 HA -0.10 0.09 0.52 -0.75 4.13 3.89 1pybD1 VAL 215 HB -0.15 0.02 0.20 -0.04 2.12 2.14 1pybD1 VAL 215 HG13 -0.06 -0.03 -0.13 -0.04 0.97 0.72 1pybD1 VAL 215 HG23 -0.02 0.03 -0.00 -0.04 0.95 0.92 1pybD1 ASP 216 H -0.12 0.35 0.10 -0.55 8.40 8.18 1pybD1 ASP 216 HA -0.23 0.12 0.52 -0.75 4.63 4.29 1pybD1 ASP 216 HB2 -0.07 -0.16 0.18 -0.04 2.71 2.62 1pybD1 ASP 216 HB3 -0.08 0.01 0.07 -0.04 2.70 2.65 1pybD1 LEU 217 H -0.14 0.22 0.30 -0.55 8.37 8.20 1pybD1 LEU 217 HA -0.04 0.03 1.01 -0.75 4.35 4.59 1pybD1 LEU 217 HB2 -0.00 -0.09 0.04 -0.04 1.64 1.54 1pybD1 LEU 217 HB3 -0.00 0.05 -0.02 -0.04 1.64 1.62 1pybD1 LEU 217 HG -0.14 0.18 -0.01 -0.04 1.64 1.63 1pybD1 LEU 217 HD13 0.12 -0.02 -0.07 -0.04 0.93 0.91 1pybD1 LEU 217 HD23 -0.03 -0.01 -0.25 -0.04 0.89 0.56 1pybD1 ARG 218 H -0.02 0.80 0.37 -0.55 8.46 9.07 1pybD1 ARG 218 HA -0.01 0.23 0.95 -0.75 4.34 4.76 1pybD1 ARG 218 HB2 -0.01 -0.06 -0.08 -0.04 1.90 1.71 1pybD1 ARG 218 HB3 -0.01 0.02 -0.05 -0.04 1.80 1.72 1pybD1 ARG 218 HG2 -0.02 0.11 -0.11 -0.04 1.67 1.61 1pybD1 ARG 218 HG3 -0.03 -0.11 -0.55 -0.04 1.67 0.95 1pybD1 ARG 218 HD2 -0.02 -0.06 -0.11 -0.04 3.22 3.00 1pybD1 ARG 218 HD3 -0.01 0.00 -0.06 -0.04 3.22 3.10 1pybD1 VAL 219 H -0.00 0.68 0.22 -0.55 8.24 8.59 1pybD1 VAL 219 HA -0.00 0.24 1.10 -0.75 4.13 4.71 1pybD1 VAL 219 HB 0.00 -0.01 0.09 -0.04 2.12 2.16 1pybD1 VAL 219 HG13 -0.00 0.01 -0.19 -0.04 0.97 0.74 1pybD1 VAL 219 HG23 0.01 -0.00 -0.18 -0.04 0.95 0.73 1pybD1 ALA 220 H -0.01 0.65 0.35 -0.55 8.40 8.85 1pybD1 ALA 220 HA -0.00 0.09 0.80 -0.75 4.34 4.47 1pybD1 ALA 220 HB3 -0.01 -0.04 -0.26 -0.04 1.41 1.06 1pybD1 LYS 221 H -0.00 0.20 0.25 -0.55 8.42 8.31 1pybD1 LYS 221 HA -0.01 0.37 0.82 -0.75 4.32 4.74 1pybD1 LYS 221 HB2 -0.00 -0.06 0.06 -0.04 1.87 1.83 1pybD1 LYS 221 HB3 -0.00 0.12 -0.07 -0.04 1.79 1.80 1pybD1 LYS 221 HG2 -0.00 0.09 -0.11 -0.04 1.46 1.39 1pybD1 LYS 221 HG3 -0.00 -0.13 0.02 -0.04 1.46 1.31 1pybD1 LYS 221 HD2 -0.00 -0.04 0.04 -0.04 1.69 1.64 1pybD1 LYS 221 HD3 -0.00 0.12 0.02 -0.04 1.68 1.78 1pybD1 LYS 221 HE2 -0.00 -0.16 0.08 -0.04 2.99 2.86 1pybD1 LYS 221 HE3 0.00 -0.02 0.03 -0.04 2.99 2.96 1pybD1 VAL 222 H -0.01 0.54 0.12 -0.55 8.24 8.34 1pybD1 VAL 222 HA -0.00 0.07 0.50 -0.75 4.13 3.94 1pybD1 VAL 222 HB -0.00 0.42 0.27 -0.04 2.12 2.76 1pybD1 VAL 222 HG13 0.00 -0.07 -0.25 -0.04 0.97 0.61 1pybD1 VAL 222 HG23 -0.01 0.03 -0.00 -0.04 0.95 0.93 1pybD1 LEU 223 H -0.00 0.64 0.36 -0.55 8.37 8.82 1pybD1 LEU 223 HA 0.00 0.04 0.49 -0.75 4.35 4.13 1pybD1 LEU 223 HB2 0.00 -0.06 0.22 -0.04 1.64 1.76 1pybD1 LEU 223 HB3 0.00 -0.04 0.04 -0.04 1.64 1.60 1pybD1 LEU 223 HG -0.00 0.14 0.11 -0.04 1.64 1.85 1pybD1 LEU 223 HD13 -0.00 -0.02 -0.08 -0.04 0.93 0.79 1pybD1 LEU 223 HD23 -0.00 -0.01 -0.00 -0.04 0.89 0.83 1pybD1 SER 224 H 0.00 0.20 0.18 -0.55 8.46 8.30 1pybD1 SER 224 HA 0.00 0.15 0.43 -0.75 4.49 4.32 1pybD1 SER 224 HB2 0.00 -0.06 0.12 -0.04 3.95 3.97 1pybD1 SER 224 HB3 0.00 0.17 -0.11 -0.04 3.93 3.96 1pybD1 ALA 225 H 0.01 0.25 0.12 -0.55 8.40 8.23 1pybD1 ALA 225 HA 0.01 0.30 0.73 -0.75 4.34 4.62 1pybD1 ALA 225 HB3 0.01 0.00 -0.13 -0.04 1.41 1.25 1pybD1 GLU 226 H 0.01 0.51 0.11 -0.55 8.60 8.68 1pybD1 GLU 226 HA 0.00 0.11 0.64 -0.75 4.29 4.29 1pybD1 GLU 226 HB2 0.01 -0.05 0.22 -0.04 2.09 2.22 1pybD1 GLU 226 HB3 0.00 0.01 0.05 -0.04 1.99 2.01 1pybD1 GLU 226 HG2 0.00 0.01 -0.06 -0.04 2.34 2.25 1pybD1 GLU 226 HG3 0.00 0.09 -0.01 -0.04 2.34 2.39 1pybD1 ARG 227 H 0.01 0.29 0.10 -0.55 8.46 8.31 1pybD1 ARG 227 HA 0.01 0.14 0.61 -0.75 4.34 4.35 1pybD1 ARG 227 HB2 0.01 0.03 0.07 -0.04 1.90 1.96 1pybD1 ARG 227 HB3 0.01 -0.02 0.07 -0.04 1.80 1.82 1pybD1 ARG 227 HG2 0.00 -0.02 0.19 -0.04 1.67 1.80 1pybD1 ARG 227 HG3 0.00 -0.02 0.07 -0.04 1.67 1.68 1pybD1 ARG 227 HD2 0.01 0.18 0.28 -0.04 3.22 3.64 1pybD1 ARG 227 HD3 0.00 -0.03 0.12 -0.04 3.22 3.28 1pybD1 VAL 228 H 0.01 0.08 0.22 -0.55 8.24 7.99 1pybD1 VAL 228 HA 0.00 0.19 0.62 -0.75 4.13 4.19 1pybD1 VAL 228 HB 0.00 -0.07 0.01 -0.04 2.12 2.01 1pybD1 VAL 228 HG13 -0.00 -0.09 0.10 -0.04 0.97 0.94 1pybD1 VAL 228 HG23 0.00 0.03 0.04 -0.04 0.95 0.99 1pybD1 GLU 229 H 0.00 0.16 0.10 -0.55 8.60 8.32 1pybD1 GLU 229 HA 0.00 0.12 0.38 -0.75 4.29 4.04 1pybD1 GLU 229 HB2 -0.00 -0.01 0.22 -0.04 2.09 2.26 1pybD1 GLU 229 HB3 -0.00 0.05 0.11 -0.04 1.99 2.11 1pybD1 GLU 229 HG2 -0.00 0.05 0.04 -0.04 2.34 2.39 1pybD1 GLU 229 HG3 -0.00 -0.04 0.12 -0.04 2.34 2.37 1pybD1 GLY 230 H 0.00 0.51 0.34 -0.55 8.43 8.74 1pybD1 GLY 230 HA2 0.00 0.02 0.29 -0.51 4.01 3.81 1pybD1 GLY 230 HA3 0.00 0.03 0.36 -0.51 4.01 3.89 1pybD1 SER 231 H 0.00 -0.07 -0.88 -0.55 8.46 6.97 1pybD1 SER 231 HA -0.00 0.08 0.41 -0.75 4.49 4.23 1pybD1 SER 231 HB2 -0.00 0.06 -0.04 -0.04 3.95 3.93 1pybD1 SER 231 HB3 -0.00 0.02 -0.05 -0.04 3.93 3.86 1pybD1 GLU 232 H 0.00 0.11 0.13 -0.55 8.60 8.29 1pybD1 GLU 232 HA 0.01 0.05 0.38 -0.75 4.29 3.97 1pybD1 GLU 232 HB2 0.00 -0.00 0.10 -0.04 2.09 2.14 1pybD1 GLU 232 HB3 0.01 -0.01 -0.01 -0.04 1.99 1.94 1pybD1 GLU 232 HG2 0.01 0.01 0.03 -0.04 2.34 2.35 1pybD1 GLU 232 HG3 0.01 0.04 0.05 -0.04 2.34 2.40 1pybD1 LYS 233 H 0.02 0.15 0.15 -0.55 8.42 8.18 1pybD1 LYS 233 HA 0.03 0.06 0.35 -0.75 4.32 4.01 1pybD1 LYS 233 HB2 0.02 0.25 -0.05 -0.04 1.87 2.05 1pybD1 LYS 233 HB3 0.02 -0.10 0.18 -0.04 1.79 1.86 1pybD1 LYS 233 HG2 0.02 -0.02 -0.22 -0.04 1.46 1.21 1pybD1 LYS 233 HG3 0.02 0.00 -0.05 -0.04 1.46 1.40 1pybD1 LYS 233 HD2 0.04 -0.15 0.12 -0.04 1.69 1.66 1pybD1 LYS 233 HD3 0.04 0.08 0.06 -0.04 1.68 1.81 1pybD1 LYS 233 HE2 0.05 -0.13 -0.10 -0.04 2.99 2.77 1pybD1 LYS 233 HE3 0.03 0.10 -0.07 -0.04 2.99 3.01 1pybD1 LEU 234 H 0.01 0.21 -0.18 -0.55 8.37 7.86 1pybD1 LEU 234 HA 0.01 0.14 0.34 -0.75 4.35 4.09 1pybD1 LEU 234 HB2 0.01 -0.20 0.32 -0.04 1.64 1.73 1pybD1 LEU 234 HB3 0.01 0.06 0.03 -0.04 1.64 1.69 1pybD1 LEU 234 HG 0.01 0.13 0.01 -0.04 1.64 1.75 1pybD1 LEU 234 HD13 0.01 -0.02 -0.15 -0.04 0.93 0.74 1pybD1 LEU 234 HD23 0.01 -0.05 -0.01 -0.04 0.89 0.80 1pybD1 LEU 235 H 0.02 0.28 -1.10 -0.55 8.37 7.02 1pybD1 LEU 235 HA 0.02 0.10 0.47 -0.75 4.35 4.18 1pybD1 LEU 235 HB2 0.02 0.19 0.13 -0.04 1.64 1.95 1pybD1 LEU 235 HB3 0.02 -0.02 0.13 -0.04 1.64 1.73 1pybD1 LEU 235 HG 0.03 -0.18 -0.08 -0.04 1.64 1.38 1pybD1 LEU 235 HD13 0.05 0.06 0.06 -0.04 0.93 1.06 1pybD1 LEU 235 HD23 0.03 -0.00 -0.10 -0.04 0.89 0.77 1pybD1 LYS 236 H 0.01 0.50 -0.35 -0.55 8.42 8.03 1pybD1 LYS 236 HA 0.01 0.08 0.44 -0.75 4.32 4.09 1pybD1 LYS 236 HB2 0.01 -0.07 0.22 -0.04 1.87 1.99 1pybD1 LYS 236 HB3 0.01 0.01 -0.01 -0.04 1.79 1.76 1pybD1 LYS 236 HG2 0.01 -0.04 -0.10 -0.04 1.46 1.28 1pybD1 LYS 236 HG3 0.01 0.01 -0.11 -0.04 1.46 1.33 1pybD1 LYS 236 HD2 0.01 0.17 0.05 -0.04 1.69 1.87 1pybD1 LYS 236 HD3 0.01 -0.03 -0.03 -0.04 1.68 1.59 1pybD1 LYS 236 HE2 0.01 -0.02 -0.04 -0.04 2.99 2.89 1pybD1 LYS 236 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.91 1pybD1 LEU 237 H 0.01 0.45 0.29 -0.55 8.37 8.57 1pybD1 LEU 237 HA 0.00 0.14 0.53 -0.75 4.35 4.27 1pybD1 LEU 237 HB2 -0.00 0.02 0.17 -0.04 1.64 1.79 1pybD1 LEU 237 HB3 -0.00 -0.01 -0.06 -0.04 1.64 1.52 1pybD1 LEU 237 HG 0.00 0.16 0.11 -0.04 1.64 1.87 1pybD1 LEU 237 HD13 -0.01 -0.01 -0.03 -0.04 0.93 0.84 1pybD1 LEU 237 HD23 0.00 -0.01 -0.16 -0.04 0.89 0.68 1pybD1 THR 238 H 0.00 0.52 0.33 -0.55 8.28 8.59 1pybD1 THR 238 HA 0.00 0.16 0.77 -0.75 4.39 4.57 1pybD1 THR 238 HB 0.00 0.02 0.07 -0.04 4.32 4.37 1pybD1 THR 238 HG23 0.00 0.02 -0.07 -0.04 1.22 1.13 1pybD1 LEU 239 H -0.00 0.52 0.31 -0.55 8.37 8.66 1pybD1 LEU 239 HA -0.00 0.12 0.48 -0.75 4.35 4.19 1pybD1 LEU 239 HB2 -0.00 -0.09 -0.01 -0.04 1.64 1.50 1pybD1 LEU 239 HB3 -0.00 -0.02 -0.14 -0.04 1.64 1.43 1pybD1 LEU 239 HG -0.00 0.15 -0.04 -0.04 1.64 1.71 1pybD1 LEU 239 HD13 -0.00 -0.03 -0.21 -0.04 0.93 0.65 1pybD1 LEU 239 HD23 -0.01 -0.01 -0.24 -0.04 0.89 0.60 1pybD1 SER 240 H -0.00 0.34 0.17 -0.55 8.46 8.42 1pybD1 SER 240 HA -0.00 0.25 0.91 -0.75 4.49 4.89 1pybD1 SER 240 HB2 -0.00 0.05 0.05 -0.04 3.95 4.01 1pybD1 SER 240 HB3 -0.00 0.03 0.01 -0.04 3.93 3.94 1pybD1 LEU 241 H -0.00 0.50 -0.03 -0.55 8.37 8.28 1pybD1 LEU 241 HA -0.01 0.06 0.54 -0.75 4.35 4.19 1pybD1 LEU 241 HB2 -0.01 0.05 0.16 -0.04 1.64 1.80 1pybD1 LEU 241 HB3 -0.01 -0.01 0.10 -0.04 1.64 1.68 1pybD1 LEU 241 HG -0.01 -0.04 -0.20 -0.04 1.64 1.36 1pybD1 LEU 241 HD13 -0.01 0.00 -0.15 -0.04 0.93 0.74 1pybD1 LEU 241 HD23 -0.01 0.01 -0.27 -0.04 0.89 0.58 1pybD1 GLY 242 H -0.00 0.49 -0.01 -0.55 8.43 8.36 1pybD1 GLY 242 HA2 -0.00 0.03 0.26 -0.51 4.01 3.78 1pybD1 GLY 242 HA3 -0.00 0.04 0.25 -0.51 4.01 3.79 1pybD1 ASP 243 H -0.00 0.25 0.38 -0.55 8.40 8.48 1pybD1 ASP 243 HA -0.00 0.18 0.81 -0.75 4.63 4.86 1pybD1 ASP 243 HB2 -0.00 0.00 0.10 -0.04 2.71 2.76 1pybD1 ASP 243 HB3 -0.00 -0.01 0.03 -0.04 2.70 2.68 1pybD1 GLU 244 H -0.00 0.36 0.11 -0.55 8.60 8.52 1pybD1 GLU 244 HA -0.00 0.11 0.68 -0.75 4.29 4.32 1pybD1 GLU 244 HB2 -0.01 0.01 0.12 -0.04 2.09 2.18 1pybD1 GLU 244 HB3 -0.01 0.03 -0.07 -0.04 1.99 1.90 1pybD1 GLU 244 HG2 -0.01 0.03 -0.01 -0.04 2.34 2.31 1pybD1 GLU 244 HG3 -0.01 -0.06 0.00 -0.04 2.34 2.23 1pybD1 GLU 245 H -0.00 0.20 0.13 -0.55 8.60 8.38 1pybD1 GLU 245 HA -0.00 0.27 0.99 -0.75 4.29 4.79 1pybD1 GLU 245 HB2 -0.00 -0.04 0.11 -0.04 2.09 2.12 1pybD1 GLU 245 HB3 -0.00 0.02 -0.04 -0.04 1.99 1.93 1pybD1 GLU 245 HG2 -0.00 0.03 -0.22 -0.04 2.34 2.11 1pybD1 GLU 245 HG3 -0.00 0.05 -0.20 -0.04 2.34 2.15 1pybD1 ARG 246 H -0.00 0.72 0.28 -0.55 8.46 8.90 1pybD1 ARG 246 HA -0.00 0.19 0.90 -0.75 4.34 4.67 1pybD1 ARG 246 HB2 -0.00 -0.04 -0.08 -0.04 1.90 1.74 1pybD1 ARG 246 HB3 -0.00 -0.03 -0.02 -0.04 1.80 1.71 1pybD1 ARG 246 HG2 -0.00 0.10 -0.20 -0.04 1.67 1.52 1pybD1 ARG 246 HG3 -0.00 -0.09 -0.60 -0.04 1.67 0.93 1pybD1 ARG 246 HD2 -0.01 -0.03 -0.18 -0.04 3.22 2.96 1pybD1 ARG 246 HD3 -0.01 0.01 -0.14 -0.04 3.22 3.04 1pybD1 THR 247 H 0.00 0.21 0.13 -0.55 8.28 8.07 1pybD1 THR 247 HA 0.00 0.29 1.10 -0.75 4.39 5.03 1pybD1 THR 247 HB 0.00 0.01 -0.12 -0.04 4.32 4.17 1pybD1 THR 247 HG23 0.00 0.00 -0.20 -0.04 1.22 0.98 1pybD1 VAL 248 H 0.00 0.68 0.22 -0.55 8.24 8.59 1pybD1 VAL 248 HA 0.01 0.16 0.93 -0.75 4.13 4.47 1pybD1 VAL 248 HB 0.00 -0.00 -0.06 -0.04 2.12 2.02 1pybD1 VAL 248 HG13 0.01 0.00 -0.08 -0.04 0.97 0.86 1pybD1 VAL 248 HG23 0.00 -0.03 -0.32 -0.04 0.95 0.56 1pybD1 VAL 249 H 0.01 0.17 0.15 -0.55 8.24 8.02 1pybD1 VAL 249 HA 0.01 0.14 0.63 -0.75 4.13 4.15 1pybD1 VAL 249 HB 0.02 -0.03 0.14 -0.04 2.12 2.21 1pybD1 VAL 249 HG13 0.02 -0.02 -0.16 -0.04 0.97 0.77 1pybD1 VAL 249 HG23 0.02 0.01 -0.01 -0.04 0.95 0.93 1pybD1 ALA 250 H 0.01 0.62 0.23 -0.55 8.40 8.72 1pybD1 ALA 250 HA 0.01 0.10 0.94 -0.75 4.34 4.64 1pybD1 ALA 250 HB3 0.00 0.02 0.04 -0.04 1.41 1.43 1pybD1 GLY 251 H 0.03 0.20 0.06 -0.55 8.43 8.16 1pybD1 GLY 251 HA2 0.03 0.07 0.47 -0.51 4.01 4.07 1pybD1 GLY 251 HA3 0.03 0.02 0.36 -0.51 4.01 3.92 1pybD1 ILE 252 H 0.04 0.13 -0.02 -0.55 8.25 7.85 1pybD1 ILE 252 HA 0.06 0.07 0.24 -0.75 4.18 3.80 1pybD1 ILE 252 HB 0.10 0.11 -0.02 -0.04 1.89 2.05 1pybD1 ILE 252 HG12 -0.00 0.02 -0.15 -0.04 1.49 1.31 1pybD1 ILE 252 HG13 0.02 -0.13 -0.75 -0.04 1.21 0.31 1pybD1 ILE 252 HG23 0.11 0.00 -0.00 -0.04 0.93 1.00 1pybD1 ILE 252 HD13 -0.02 0.02 -0.11 -0.04 0.88 0.73 1pybD1 ALA 253 H 0.06 0.01 -0.44 -0.55 8.40 7.48 1pybD1 ALA 253 HA 0.05 0.02 0.23 -0.75 4.34 3.89 1pybD1 ALA 253 HB3 0.05 0.05 0.02 -0.04 1.41 1.49 1pybD1 LYS 254 H 0.10 0.46 -0.44 -0.55 8.42 7.98 1pybD1 LYS 254 HA 0.09 0.06 0.27 -0.75 4.32 3.99 1pybD1 LYS 254 HB2 0.07 0.24 -0.04 -0.04 1.87 2.09 1pybD1 LYS 254 HB3 0.05 -0.02 0.16 -0.04 1.79 1.94 1pybD1 LYS 254 HG2 0.04 -0.02 0.04 -0.04 1.46 1.48 1pybD1 LYS 254 HG3 0.05 -0.10 -0.21 -0.04 1.46 1.16 1pybD1 LYS 254 HD2 0.03 0.07 -0.05 -0.04 1.69 1.70 1pybD1 LYS 254 HD3 0.03 0.04 0.00 -0.04 1.68 1.71 1pybD1 LYS 254 HE2 0.02 -0.24 0.09 -0.04 2.99 2.82 1pybD1 LYS 254 HE3 0.02 0.01 0.01 -0.04 2.99 2.99 1pybD1 TYR 255 H 0.26 0.49 -0.36 -0.55 8.29 8.14 1pybD1 TYR 255 HA -0.02 0.07 0.45 -0.75 4.56 4.30 1pybD1 TYR 255 HB2 0.07 -0.06 0.13 -0.04 3.06 3.17 1pybD1 TYR 255 HB3 0.25 0.09 0.12 -0.04 2.98 3.40 1pybD1 TYR 255 HD2 0.10 0.14 0.07 -0.04 7.15 7.42 1pybD1 TYR 255 HE2 -0.04 -0.02 -0.02 -0.04 6.85 6.73 1pybD1 TYR 256 H 0.29 0.12 -0.20 -0.55 8.29 7.95 1pybD1 TYR 256 HA -0.12 0.16 0.91 -0.75 4.56 4.75 1pybD1 TYR 256 HB2 0.01 -0.03 0.02 -0.04 3.06 3.02 1pybD1 TYR 256 HB3 -0.03 0.04 -0.09 -0.04 2.98 2.86 1pybD1 TYR 256 HD2 0.04 -0.01 -0.07 -0.04 7.15 7.07 1pybD1 TYR 256 HE2 0.16 0.18 0.09 -0.04 6.85 7.25 1pybD1 THR 257 H -0.02 0.15 0.08 -0.55 8.28 7.93 1pybD1 THR 257 HA 0.02 0.17 0.38 -0.75 4.39 4.21 1pybD1 THR 257 HB 0.00 -0.09 0.06 -0.04 4.32 4.25 1pybD1 THR 257 HG23 -0.03 0.04 0.04 -0.04 1.22 1.24 1pybD1 PRO 258 HA 0.03 0.11 0.36 -0.51 4.44 4.42 1pybD1 PRO 258 HB2 0.01 0.05 -0.03 -0.04 2.28 2.27 1pybD1 PRO 258 HB3 0.02 0.04 0.06 -0.04 2.02 2.10 1pybD1 PRO 258 HG2 0.01 -0.03 0.08 -0.04 2.03 2.05 1pybD1 PRO 258 HG3 0.01 0.08 0.06 -0.04 2.03 2.14 1pybD1 PRO 258 HD2 0.01 0.08 0.22 -0.04 3.68 3.95 1pybD1 PRO 258 HD3 0.03 0.19 0.19 -0.04 3.65 4.02 1pybD1 GLU 259 H 0.01 0.10 -0.24 -0.55 8.60 7.93 1pybD1 GLU 259 HA 0.01 0.10 0.42 -0.75 4.29 4.07 1pybD1 GLU 259 HB2 0.01 -0.04 0.02 -0.04 2.09 2.03 1pybD1 GLU 259 HB3 0.00 0.08 -0.00 -0.04 1.99 2.02 1pybD1 GLU 259 HG2 0.00 0.04 0.03 -0.04 2.34 2.38 1pybD1 GLU 259 HG3 0.01 -0.07 0.04 -0.04 2.34 2.27 1pybD1 GLU 260 H 0.02 0.11 -0.28 -0.55 8.60 7.90 1pybD1 GLU 260 HA 0.02 0.10 0.42 -0.75 4.29 4.07 1pybD1 GLU 260 HB2 0.02 -0.09 0.08 -0.04 2.09 2.06 1pybD1 GLU 260 HB3 0.07 0.15 0.02 -0.04 1.99 2.18 1pybD1 GLU 260 HG2 0.08 -0.04 -0.02 -0.04 2.34 2.32 1pybD1 GLU 260 HG3 0.08 0.02 -0.17 -0.04 2.34 2.23 1pybD1 LEU 261 H 0.03 0.19 -0.46 -0.55 8.37 7.58 1pybD1 LEU 261 HA 0.01 0.02 0.31 -0.75 4.35 3.94 1pybD1 LEU 261 HB2 0.02 0.17 0.00 -0.04 1.64 1.79 1pybD1 LEU 261 HB3 0.00 -0.08 -0.03 -0.04 1.64 1.50 1pybD1 LEU 261 HG 0.05 0.17 -0.20 -0.04 1.64 1.62 1pybD1 LEU 261 HD13 0.03 -0.02 -0.10 -0.04 0.93 0.80 1pybD1 LEU 261 HD23 -0.02 -0.02 -0.13 -0.04 0.89 0.68 1pybD1 VAL 262 H 0.01 0.27 -0.46 -0.55 8.24 7.51 1pybD1 VAL 262 HA 0.00 0.11 0.36 -0.75 4.13 3.85 1pybD1 VAL 262 HB 0.01 0.10 0.19 -0.04 2.12 2.37 1pybD1 VAL 262 HG13 0.00 0.08 0.01 -0.04 0.97 1.02 1pybD1 VAL 262 HG23 0.01 -0.01 0.05 -0.04 0.95 0.95 1pybD1 GLY 263 H 0.00 0.77 0.35 -0.55 8.43 9.01 1pybD1 GLY 263 HA2 0.00 -0.06 0.33 -0.51 4.01 3.78 1pybD1 GLY 263 HA3 0.00 0.12 0.67 -0.51 4.01 4.30 1pybD1 LYS 264 H 0.00 0.35 -0.58 -0.55 8.42 7.64 1pybD1 LYS 264 HA -0.00 -0.00 0.37 -0.75 4.32 3.93 1pybD1 LYS 264 HB2 -0.00 0.20 0.04 -0.04 1.87 2.06 1pybD1 LYS 264 HB3 -0.01 0.01 0.12 -0.04 1.79 1.87 1pybD1 LYS 264 HG2 -0.04 0.03 -0.34 -0.04 1.46 1.07 1pybD1 LYS 264 HG3 -0.02 -0.00 -0.06 -0.04 1.46 1.33 1pybD1 LYS 264 HD2 -0.06 -0.06 -0.11 -0.04 1.69 1.42 1pybD1 LYS 264 HD3 -0.12 -0.06 -0.16 -0.04 1.68 1.30 1pybD1 LYS 264 HE2 0.02 0.26 -0.33 -0.04 2.99 2.90 1pybD1 LYS 264 HE3 0.02 -0.11 -0.22 -0.04 2.99 2.64 1pybD1 LYS 265 H -0.01 0.13 0.20 -0.55 8.42 8.19 1pybD1 LYS 265 HA -0.01 0.20 0.82 -0.75 4.32 4.57 1pybD1 LYS 265 HB2 -0.00 -0.04 0.23 -0.04 1.87 2.01 1pybD1 LYS 265 HB3 -0.00 -0.00 0.03 -0.04 1.79 1.77 1pybD1 LYS 265 HG2 -0.00 -0.00 -0.02 -0.04 1.46 1.39 1pybD1 LYS 265 HG3 -0.00 0.06 0.11 -0.04 1.46 1.59 1pybD1 LYS 265 HD2 0.00 0.01 0.07 -0.04 1.69 1.73 1pybD1 LYS 265 HD3 0.00 0.12 0.13 -0.04 1.68 1.88 1pybD1 LYS 265 HE2 0.00 0.02 0.02 -0.04 2.99 2.99 1pybD1 LYS 265 HE3 0.00 0.04 0.02 -0.04 2.99 3.02 1pybD1 ILE 266 H -0.01 0.57 0.41 -0.55 8.25 8.67 1pybD1 ILE 266 HA -0.02 0.51 1.12 -0.75 4.18 5.03 1pybD1 ILE 266 HB -0.02 -0.06 -0.02 -0.04 1.89 1.75 1pybD1 ILE 266 HG12 -0.06 0.07 -0.16 -0.04 1.49 1.30 1pybD1 ILE 266 HG13 -0.03 -0.02 -0.56 -0.04 1.21 0.56 1pybD1 ILE 266 HG23 -0.03 0.01 0.03 -0.04 0.93 0.90 1pybD1 ILE 266 HD13 -0.05 -0.03 -0.10 -0.04 0.88 0.67 1pybD1 VAL 267 H -0.01 0.24 0.24 -0.55 8.24 8.16 1pybD1 VAL 267 HA -0.00 0.23 0.93 -0.75 4.13 4.53 1pybD1 VAL 267 HB 0.00 -0.03 0.18 -0.04 2.12 2.23 1pybD1 VAL 267 HG13 0.02 -0.01 -0.18 -0.04 0.97 0.76 1pybD1 VAL 267 HG23 0.01 0.01 -0.11 -0.04 0.95 0.82 1pybD1 ILE 268 H -0.00 0.84 0.39 -0.55 8.25 8.93 1pybD1 ILE 268 HA -0.00 0.14 1.19 -0.75 4.18 4.75 1pybD1 ILE 268 HB -0.01 0.01 -0.11 -0.04 1.89 1.74 1pybD1 ILE 268 HG12 -0.01 -0.03 -0.21 -0.04 1.49 1.20 1pybD1 ILE 268 HG13 -0.01 0.01 -0.31 -0.04 1.21 0.85 1pybD1 ILE 268 HG23 -0.01 0.05 -0.30 -0.04 0.93 0.63 1pybD1 ILE 268 HD13 -0.01 -0.02 -0.32 -0.04 0.88 0.49 1pybD1 VAL 269 H -0.01 0.59 0.31 -0.55 8.24 8.59 1pybD1 VAL 269 HA -0.02 0.08 0.67 -0.75 4.13 4.10 1pybD1 VAL 269 HB -0.01 -0.22 0.20 -0.04 2.12 2.05 1pybD1 VAL 269 HG13 -0.03 0.02 -0.17 -0.04 0.97 0.76 1pybD1 VAL 269 HG23 0.00 0.08 0.05 -0.04 0.95 1.04 1pybD1 ALA 270 H -0.04 0.57 0.32 -0.55 8.40 8.71 1pybD1 ALA 270 HA -0.02 0.12 0.72 -0.75 4.34 4.41 1pybD1 ALA 270 HB3 -0.03 0.03 0.08 -0.04 1.41 1.45 1pybD1 ASN 271 H -0.04 0.17 0.15 -0.55 8.53 8.27 1pybD1 ASN 271 HA -0.02 0.18 0.43 -0.75 4.76 4.59 1pybD1 ASN 271 HB2 -0.03 0.03 0.21 -0.04 2.88 3.05 1pybD1 ASN 271 HB3 -0.03 -0.04 0.15 -0.04 2.79 2.84 1pybD1 ASN 271 HD21 -0.05 0.36 0.26 -0.04 7.03 7.56 1pybD1 ASN 271 HD22 -0.03 -0.07 0.15 -0.04 7.74 7.75 1pybD1 LEU 272 H -0.02 0.54 -0.25 -0.55 8.37 8.10 1pybD1 LEU 272 HA -0.02 0.21 0.90 -0.75 4.35 4.68 1pybD1 LEU 272 HB2 -0.03 -0.05 -0.22 -0.04 1.64 1.30 1pybD1 LEU 272 HB3 -0.02 -0.13 0.02 -0.04 1.64 1.47 1pybD1 LEU 272 HG -0.01 -0.04 -0.09 -0.04 1.64 1.46 1pybD1 LEU 272 HD13 -0.01 -0.01 -0.24 -0.04 0.93 0.64 1pybD1 LEU 272 HD23 -0.02 0.01 -0.03 -0.04 0.89 0.81 1pybD1 LYS 273 H -0.01 0.04 -0.00 -0.55 8.42 7.89 1pybD1 LYS 273 HA -0.01 0.06 0.31 -0.75 4.32 3.93 1pybD1 LYS 273 HB2 -0.01 0.02 -0.29 -0.04 1.87 1.56 1pybD1 LYS 273 HB3 -0.00 -0.05 -0.36 -0.04 1.79 1.33 1pybD1 LYS 273 HG2 -0.01 -0.07 -0.14 -0.04 1.46 1.20 1pybD1 LYS 273 HG3 -0.00 0.07 -0.22 -0.04 1.46 1.27 1pybD1 LYS 273 HD2 -0.01 0.03 -0.22 -0.04 1.69 1.45 1pybD1 LYS 273 HD3 -0.01 0.07 -0.07 -0.04 1.68 1.63 1pybD1 LYS 273 HE2 -0.01 -0.01 -0.05 -0.04 2.99 2.87 1pybD1 LYS 273 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.87 1pybD1 PRO 274 HA -0.01 0.14 0.57 -0.51 4.44 4.63 1pybD1 PRO 274 HB2 -0.01 -0.03 0.01 -0.04 2.28 2.22 1pybD1 PRO 274 HB3 -0.01 0.06 0.07 -0.04 2.02 2.10 1pybD1 PRO 274 HG2 -0.01 -0.03 0.12 -0.04 2.03 2.07 1pybD1 PRO 274 HG3 -0.01 0.01 0.08 -0.04 2.03 2.07 1pybD1 PRO 274 HD2 -0.01 0.01 0.22 -0.04 3.68 3.86 1pybD1 PRO 274 HD3 -0.01 0.54 0.34 -0.04 3.65 4.47 1pybD1 ARG 275 H -0.01 0.28 0.05 -0.55 8.46 8.23 1pybD1 ARG 275 HA 0.00 0.09 0.58 -0.75 4.34 4.26 1pybD1 ARG 275 HB2 -0.01 -0.06 -0.07 -0.04 1.90 1.73 1pybD1 ARG 275 HB3 0.01 0.07 -0.06 -0.04 1.80 1.78 1pybD1 ARG 275 HG2 0.00 0.07 -0.02 -0.04 1.67 1.68 1pybD1 ARG 275 HG3 -0.00 -0.05 -0.57 -0.04 1.67 1.00 1pybD1 ARG 275 HD2 -0.00 -0.04 -0.08 -0.04 3.22 3.06 1pybD1 ARG 275 HD3 0.00 0.01 -0.03 -0.04 3.22 3.16 1pybD1 LYS 276 H 0.02 0.74 0.01 -0.55 8.42 8.63 1pybD1 LYS 276 HA 0.00 0.06 0.42 -0.75 4.32 4.04 1pybD1 LYS 276 HB2 0.04 0.15 -0.06 -0.04 1.87 1.95 1pybD1 LYS 276 HB3 0.06 -0.11 -0.06 -0.04 1.79 1.65 1pybD1 LYS 276 HG2 0.09 -0.19 -0.01 -0.04 1.46 1.31 1pybD1 LYS 276 HG3 0.04 0.03 0.08 -0.04 1.46 1.56 1pybD1 LYS 276 HD2 0.11 -0.02 -0.04 -0.04 1.69 1.69 1pybD1 LYS 276 HD3 0.11 -0.01 0.00 -0.04 1.68 1.75 1pybD1 LYS 276 HE2 0.04 -0.01 0.03 -0.04 2.99 3.01 1pybD1 LYS 276 HE3 0.04 0.15 -0.09 -0.04 2.99 3.04 1pybD1 ILE 277 H -0.05 0.14 0.13 -0.55 8.25 7.92 1pybD1 ILE 277 HA -0.13 0.13 0.31 -0.75 4.18 3.75 1pybD1 ILE 277 HB -0.38 0.03 0.09 -0.04 1.89 1.60 1pybD1 ILE 277 HG12 -0.62 0.02 -0.18 -0.04 1.49 0.67 1pybD1 ILE 277 HG13 -0.41 0.03 -0.02 -0.04 1.21 0.76 1pybD1 ILE 277 HG23 -0.11 0.01 0.08 -0.04 0.93 0.86 1pybD1 ILE 277 HD13 -0.01 -0.03 0.08 -0.04 0.88 0.88 1pybD1 PHE 278 H 0.06 -0.02 -0.68 -0.55 8.34 7.15 1pybD1 PHE 278 HA 0.00 0.27 0.88 -0.75 4.62 5.01 1pybD1 PHE 278 HB2 0.00 -0.06 0.05 -0.04 3.15 3.10 1pybD1 PHE 278 HB3 0.00 0.02 0.21 -0.04 3.06 3.26 1pybD1 PHE 278 HD2 0.00 0.00 -0.00 -0.04 7.28 7.24 1pybD1 PHE 278 HE2 0.00 0.00 -0.02 -0.04 7.38 7.32 1pybD1 PHE 278 HZ 0.00 0.00 -0.03 -0.04 7.32 7.26 1pybD1 GLY 279 H 0.04 0.50 -0.29 -0.55 8.43 8.13 1pybD1 GLY 279 HA2 0.03 0.05 0.30 -0.51 4.01 3.88 1pybD1 GLY 279 HA3 0.06 0.07 0.37 -0.51 4.01 4.00 1pybD1 ILE 280 H 0.10 0.13 -0.77 -0.55 8.25 7.16 1pybD1 ILE 280 HA 0.04 0.03 0.34 -0.75 4.18 3.83 1pybD1 ILE 280 HB 0.07 -0.13 -0.02 -0.04 1.89 1.77 1pybD1 ILE 280 HG12 0.04 0.02 0.05 -0.04 1.49 1.56 1pybD1 ILE 280 HG13 0.09 0.13 0.02 -0.04 1.21 1.42 1pybD1 ILE 280 HG23 0.03 0.07 -0.06 -0.04 0.93 0.94 1pybD1 ILE 280 HD13 0.04 -0.01 0.01 -0.04 0.88 0.87 1pybD1 GLU 281 H 0.02 0.06 0.20 -0.55 8.60 8.34 1pybD1 GLU 281 HA 0.01 0.11 0.53 -0.75 4.29 4.19 1pybD1 GLU 281 HB2 0.01 -0.06 0.13 -0.04 2.09 2.13 1pybD1 GLU 281 HB3 0.01 0.09 0.10 -0.04 1.99 2.15 1pybD1 GLU 281 HG2 0.01 0.08 0.12 -0.04 2.34 2.50 1pybD1 GLU 281 HG3 0.01 -0.06 0.15 -0.04 2.34 2.40 1pybD1 SER 282 H 0.01 0.35 0.21 -0.55 8.46 8.48 1pybD1 SER 282 HA 0.01 0.13 0.70 -0.75 4.49 4.57 1pybD1 SER 282 HB2 0.01 -0.06 0.04 -0.04 3.95 3.90 1pybD1 SER 282 HB3 0.02 0.00 -0.16 -0.04 3.93 3.75 1pybD1 GLN 283 H 0.00 -0.00 0.18 -0.55 8.47 8.10 1pybD1 GLN 283 HA -0.00 0.28 0.85 -0.75 4.36 4.73 1pybD1 GLN 283 HB2 -0.00 -0.11 0.09 -0.04 2.15 2.09 1pybD1 GLN 283 HB3 -0.00 0.01 0.01 -0.04 2.02 2.00 1pybD1 GLN 283 HG2 -0.00 0.12 -0.02 -0.04 2.40 2.46 1pybD1 GLN 283 HG3 0.00 -0.07 -0.47 -0.04 2.39 1.81 1pybD1 GLN 283 HE21 -0.00 0.07 0.04 -0.04 6.97 7.04 1pybD1 GLN 283 HE22 -0.00 0.04 0.00 -0.04 7.69 7.69 1pybD1 GLY 284 H -0.00 0.01 0.18 -0.55 8.43 8.08 1pybD1 GLY 284 HA2 -0.01 0.19 0.93 -0.51 4.01 4.61 1pybD1 GLY 284 HA3 -0.01 0.20 0.40 -0.51 4.01 4.09 1pybD1 MET 285 H -0.01 0.30 0.24 -0.55 8.47 8.46 1pybD1 MET 285 HA 0.00 0.14 0.87 -0.75 4.52 4.77 1pybD1 MET 285 HB2 -0.00 0.00 -0.13 -0.04 2.15 1.98 1pybD1 MET 285 HB3 -0.00 -0.04 0.09 -0.04 2.03 2.04 1pybD1 MET 285 HG2 0.00 0.01 0.06 -0.04 2.63 2.67 1pybD1 MET 285 HG3 0.00 -0.00 -0.04 -0.04 2.56 2.48 1pybD1 MET 285 HE3 0.01 -0.02 -0.06 -0.04 2.10 1.98 1pybD1 ILE 286 H 0.00 0.17 0.08 -0.55 8.25 7.95 1pybD1 ILE 286 HA -0.01 0.10 0.69 -0.75 4.18 4.21 1pybD1 ILE 286 HB -0.00 -0.05 0.08 -0.04 1.89 1.88 1pybD1 ILE 286 HG12 -0.01 0.04 -0.12 -0.04 1.49 1.36 1pybD1 ILE 286 HG13 -0.00 -0.09 -0.11 -0.04 1.21 0.97 1pybD1 ILE 286 HG23 -0.02 0.02 -0.21 -0.04 0.93 0.68 1pybD1 ILE 286 HD13 -0.01 0.01 -0.12 -0.04 0.88 0.73 1pybD1 LEU 287 H -0.00 0.52 0.41 -0.55 8.37 8.75 1pybD1 LEU 287 HA 0.00 0.02 0.57 -0.75 4.35 4.19 1pybD1 LEU 287 HB2 0.01 0.05 0.19 -0.04 1.64 1.84 1pybD1 LEU 287 HB3 0.01 -0.01 0.01 -0.04 1.64 1.61 1pybD1 LEU 287 HG 0.01 0.03 0.05 -0.04 1.64 1.69 1pybD1 LEU 287 HD13 0.03 -0.01 -0.11 -0.04 0.93 0.80 1pybD1 LEU 287 HD23 0.02 -0.01 -0.05 -0.04 0.89 0.81 1pybD1 ALA 288 H 0.00 0.20 0.24 -0.55 8.40 8.30 1pybD1 ALA 288 HA -0.02 0.10 0.95 -0.75 4.34 4.62 1pybD1 ALA 288 HB3 -0.01 0.02 -0.06 -0.04 1.41 1.32 1pybD1 ALA 289 H -0.00 0.49 0.22 -0.55 8.40 8.56 1pybD1 ALA 289 HA 0.01 0.09 0.73 -0.75 4.34 4.41 1pybD1 ALA 289 HB3 0.02 0.00 0.02 -0.04 1.41 1.42 1pybD1 SER 290 H 0.01 0.26 0.26 -0.55 8.46 8.45 1pybD1 SER 290 HA 0.01 0.17 0.67 -0.75 4.49 4.59 1pybD1 SER 290 HB2 -0.00 -0.01 0.15 -0.04 3.95 4.06 1pybD1 SER 290 HB3 0.01 0.02 -0.09 -0.04 3.93 3.83 1pybD1 ASP 291 H -0.01 0.43 0.29 -0.55 8.40 8.57 1pybD1 ASP 291 HA -0.00 0.09 0.39 -0.75 4.63 4.35 1pybD1 ASP 291 HB2 -0.00 -0.07 0.14 -0.04 2.71 2.74 1pybD1 ASP 291 HB3 0.00 0.22 0.03 -0.04 2.70 2.91 1pybD1 GLY 292 H -0.01 0.18 0.08 -0.55 8.43 8.14 1pybD1 GLY 292 HA2 -0.02 0.09 0.52 -0.51 4.01 4.09 1pybD1 GLY 292 HA3 -0.01 0.04 0.41 -0.51 4.01 3.93 1pybD1 GLU 293 H -0.04 0.46 0.06 -0.55 8.60 8.53 1pybD1 GLU 293 HA -0.05 0.08 0.46 -0.75 4.29 4.02 1pybD1 GLU 293 HB2 -0.03 0.15 -0.18 -0.04 2.09 1.99 1pybD1 GLU 293 HB3 -0.04 -0.12 -0.09 -0.04 1.99 1.69 1pybD1 GLU 293 HG2 -0.08 0.01 -0.25 -0.04 2.34 1.97 1pybD1 GLU 293 HG3 -0.04 0.01 0.00 -0.04 2.34 2.28 1pybD1 ASN 294 H -0.08 0.25 0.15 -0.55 8.53 8.30 1pybD1 ASN 294 HA -0.20 0.12 0.58 -0.75 4.76 4.51 1pybD1 ASN 294 HB2 -0.33 -0.05 -0.16 -0.04 2.88 2.31 1pybD1 ASN 294 HB3 -0.78 0.07 -0.01 -0.04 2.79 2.02 1pybD1 ASN 294 HD21 -0.22 -0.00 -0.04 -0.04 7.03 6.73 1pybD1 ASN 294 HD22 -0.22 -0.11 -0.25 -0.04 7.74 7.12 1pybD1 LEU 295 H -0.14 0.20 0.12 -0.55 8.37 8.01 1pybD1 LEU 295 HA 0.03 0.17 0.93 -0.75 4.35 4.72 1pybD1 LEU 295 HB2 0.11 0.04 0.01 -0.04 1.64 1.75 1pybD1 LEU 295 HB3 0.06 0.03 -0.04 -0.04 1.64 1.65 1pybD1 LEU 295 HG -0.01 -0.01 -0.10 -0.04 1.64 1.48 1pybD1 LEU 295 HD13 0.04 -0.02 -0.18 -0.04 0.93 0.73 1pybD1 LEU 295 HD23 0.01 0.03 -0.08 -0.04 0.89 0.80 1pybD1 SER 296 H 0.07 0.90 0.35 -0.55 8.46 9.24 1pybD1 SER 296 HA 0.39 0.14 1.00 -0.75 4.49 5.27 1pybD1 SER 296 HB2 0.15 0.08 -0.01 -0.04 3.95 4.13 1pybD1 SER 296 HB3 0.22 -0.03 -0.09 -0.04 3.93 3.99 1pybD1 VAL 297 H -0.46 0.14 0.13 -0.55 8.24 7.49 1pybD1 VAL 297 HA -0.15 0.06 0.61 -0.75 4.13 3.89 1pybD1 VAL 297 HB -0.50 0.02 -0.01 -0.04 2.12 1.59 1pybD1 VAL 297 HG13 -0.16 0.04 -0.07 -0.04 0.97 0.74 1pybD1 VAL 297 HG23 -0.77 -0.00 -0.04 -0.04 0.95 0.09 1pybD1 ILE 298 H -0.07 0.21 0.25 -0.55 8.25 8.09 1pybD1 ILE 298 HA -0.02 0.15 0.91 -0.75 4.18 4.47 1pybD1 ILE 298 HB -0.02 0.08 0.25 -0.04 1.89 2.15 1pybD1 ILE 298 HG12 -0.00 0.03 -0.08 -0.04 1.49 1.40 1pybD1 ILE 298 HG13 -0.02 -0.15 -0.06 -0.04 1.21 0.95 1pybD1 ILE 298 HG23 -0.00 -0.00 -0.18 -0.04 0.93 0.71 1pybD1 ILE 298 HD13 0.00 0.03 -0.28 -0.04 0.88 0.59 1pybD1 VAL 299 H -0.01 0.22 0.14 -0.55 8.24 8.04 1pybD1 VAL 299 HA -0.01 0.40 0.94 -0.75 4.13 4.71 1pybD1 VAL 299 HB -0.00 -0.08 0.02 -0.04 2.12 2.02 1pybD1 VAL 299 HG13 0.00 0.05 -0.08 -0.04 0.97 0.89 1pybD1 VAL 299 HG23 -0.03 0.07 -0.25 -0.04 0.95 0.69 1pybD1 PRO 300 HA 0.01 -0.04 0.45 -0.51 4.44 4.35 1pybD1 PRO 300 HB2 0.01 0.03 0.02 -0.04 2.28 2.29 1pybD1 PRO 300 HB3 0.01 -0.02 0.07 -0.04 2.02 2.04 1pybD1 PRO 300 HG2 0.00 0.09 0.09 -0.04 2.03 2.17 1pybD1 PRO 300 HG3 0.00 0.01 0.04 -0.04 2.03 2.04 1pybD1 PRO 300 HD2 -0.00 0.26 0.24 -0.04 3.68 4.14 1pybD1 PRO 300 HD3 -0.00 0.08 0.03 -0.04 3.65 3.72 1pybD1 ASP 301 H 0.01 0.06 0.17 -0.55 8.40 8.09 1pybD1 ASP 301 HA 0.01 0.10 0.39 -0.75 4.63 4.38 1pybD1 ASP 301 HB2 0.01 -0.05 0.08 -0.04 2.71 2.71 1pybD1 ASP 301 HB3 0.01 0.01 0.05 -0.04 2.70 2.73 1pybD1 ARG 302 H 0.01 0.01 -0.21 -0.55 8.46 7.72 1pybD1 ARG 302 HA 0.01 0.24 0.90 -0.75 4.34 4.73 1pybD1 ARG 302 HB2 0.00 -0.01 -0.07 -0.04 1.90 1.78 1pybD1 ARG 302 HB3 0.00 -0.03 0.07 -0.04 1.80 1.80 1pybD1 ARG 302 HG2 0.00 0.09 -0.12 -0.04 1.67 1.60 1pybD1 ARG 302 HG3 0.01 -0.11 -0.27 -0.04 1.67 1.26 1pybD1 ARG 302 HD2 0.00 -0.01 -0.05 -0.04 3.22 3.13 1pybD1 ARG 302 HD3 0.00 0.01 -0.02 -0.04 3.22 3.18 1pybD1 ASP 303 H 0.00 0.10 0.09 -0.55 8.40 8.04 1pybD1 ASP 303 HA 0.00 0.08 0.41 -0.75 4.63 4.36 1pybD1 ASP 303 HB2 0.00 -0.04 0.16 -0.04 2.71 2.80 1pybD1 ASP 303 HB3 0.00 0.03 -0.01 -0.04 2.70 2.68 1pybD1 VAL 304 H 0.00 0.24 0.24 -0.55 8.24 8.17 1pybD1 VAL 304 HA 0.00 0.09 0.86 -0.75 4.13 4.33 1pybD1 VAL 304 HB 0.00 -0.00 0.11 -0.04 2.12 2.19 1pybD1 VAL 304 HG13 0.00 0.04 -0.10 -0.04 0.97 0.87 1pybD1 VAL 304 HG23 0.00 0.07 -0.09 -0.04 0.95 0.90 1pybD1 LYS 305 H 0.00 0.11 0.12 -0.55 8.42 8.10 1pybD1 LYS 305 HA 0.00 0.10 0.55 -0.75 4.32 4.22 1pybD1 LYS 305 HB2 0.00 -0.01 0.08 -0.04 1.87 1.90 1pybD1 LYS 305 HB3 0.00 0.04 0.12 -0.04 1.79 1.91 1pybD1 LYS 305 HG2 0.00 0.02 -0.02 -0.04 1.46 1.42 1pybD1 LYS 305 HG3 0.00 -0.00 -0.01 -0.04 1.46 1.41 1pybD1 LYS 305 HD2 0.00 0.00 0.02 -0.04 1.69 1.67 1pybD1 LYS 305 HD3 0.00 0.01 0.02 -0.04 1.68 1.67 1pybD1 LYS 305 HE2 0.00 0.00 -0.01 -0.04 2.99 2.94 1pybD1 LYS 305 HE3 0.00 0.01 -0.00 -0.04 2.99 2.96 1pybD1 GLU 306 H -0.00 0.09 0.21 -0.55 8.60 8.35 1pybD1 GLU 306 HA -0.00 0.18 0.53 -0.75 4.29 4.25 1pybD1 GLU 306 HB2 -0.00 -0.01 0.23 -0.04 2.09 2.27 1pybD1 GLU 306 HB3 -0.00 -0.21 0.32 -0.04 1.99 2.06 1pybD1 GLU 306 HG2 -0.00 -0.10 0.26 -0.04 2.34 2.46 1pybD1 GLU 306 HG3 -0.00 -0.02 0.19 -0.04 2.34 2.46 1pybD1 GLY 307 H -0.00 0.52 0.34 -0.55 8.43 8.74 1pybD1 GLY 307 HA2 -0.01 -0.03 0.28 -0.51 4.01 3.75 1pybD1 GLY 307 HA3 -0.00 0.13 0.69 -0.51 4.01 4.32 1pybD1 ALA 308 H -0.00 0.32 -0.30 -0.55 8.40 7.88 1pybD1 ALA 308 HA 0.00 -0.02 0.41 -0.75 4.34 3.97 1pybD1 ALA 308 HB3 0.00 0.01 0.09 -0.04 1.41 1.47 1pybD1 LYS 309 H 0.00 0.04 0.24 -0.55 8.42 8.15 1pybD1 LYS 309 HA -0.01 0.19 0.88 -0.75 4.32 4.63 1pybD1 LYS 309 HB2 -0.00 -0.07 0.08 -0.04 1.87 1.84 1pybD1 LYS 309 HB3 -0.02 0.06 0.24 -0.04 1.79 2.03 1pybD1 LYS 309 HG2 -0.02 -0.02 0.07 -0.04 1.46 1.45 1pybD1 LYS 309 HG3 -0.02 0.04 0.05 -0.04 1.46 1.49 1pybD1 LYS 309 HD2 -0.01 0.03 0.07 -0.04 1.69 1.74 1pybD1 LYS 309 HD3 -0.00 -0.10 0.22 -0.04 1.68 1.75 1pybD1 LYS 309 HE2 -0.01 0.00 0.04 -0.04 2.99 2.98 1pybD1 LYS 309 HE3 -0.00 -0.02 0.03 -0.04 2.99 2.95 1pybD1 LEU 310 H -0.01 0.44 0.31 -0.55 8.37 8.56 1pybD1 LEU 310 HA 0.05 0.14 0.84 -0.75 4.35 4.62 1pybD1 LEU 310 HB2 0.03 -0.02 0.06 -0.04 1.64 1.67 1pybD1 LEU 310 HB3 0.14 -0.03 -0.02 -0.04 1.64 1.68 1pybD1 LEU 310 HG 0.05 -0.02 -0.15 -0.04 1.64 1.48 1pybD1 LEU 310 HD13 0.05 0.01 -0.06 -0.04 0.93 0.88 1pybD1 LEU 310 HD23 0.01 0.02 -0.66 -0.04 0.89 0.22 1pybD1 SER 311 H 0.11 0.09 0.03 -0.55 8.46 8.15 1pybD1 SER 311 HA 0.32 0.23 0.51 -0.75 4.49 4.79 1pybD1 SER 311 HB2 0.11 0.01 0.03 -0.04 3.95 4.06 1pybD1 SER 311 HB3 0.08 0.09 -0.25 -0.04 3.93 3.80