============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TYR 16 0.840 3.846 0.416 3.415 -99.200 -91.000 PHE 32 1.000 -10.287 -0.196 0.354 -99.200 -91.000 TRP 65 1.040 -8.525 2.255 -3.304 -99.200 -91.000 TRP6 65 1.020 -6.564 2.561 -1.964 -99.200 -91.000 HIS 66 0.900 -0.972 0.997 -6.274 -99.200 -91.000 HIS 69 0.900 -7.799 8.352 -5.088 -99.200 -91.000 TYR 75 0.840 -1.710 4.687 5.933 -99.200 -91.000 PHE 111 1.000 17.948 -1.805 10.333 -99.200 -91.000 HIS 122 0.900 24.573 4.399 3.418 -99.200 -91.000 HIS 123 0.900 19.175 6.203 10.453 -99.200 -91.000 HIS 124 0.900 17.212 9.910 9.836 -99.200 -91.000 HIS 125 0.900 20.536 14.315 14.698 -99.200 -91.000 HIS 126 0.900 18.491 6.018 15.480 -99.200 -91.000 HIS 127 0.900 20.662 6.133 18.714 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ddfA1 MET 201 HA -0.00 0.01 0.15 -0.75 4.52 3.92 1ddfA1 MET 201 HB2 -0.00 -0.03 0.06 -0.04 2.15 2.14 1ddfA1 MET 201 HB3 -0.00 0.02 0.17 -0.04 2.03 2.18 1ddfA1 MET 201 HG2 -0.00 0.02 0.04 -0.04 2.63 2.65 1ddfA1 MET 201 HG3 -0.00 -0.00 0.05 -0.04 2.56 2.57 1ddfA1 MET 201 HE3 -0.00 -0.00 0.02 -0.04 2.10 2.07 1ddfA1 GLU 202 H -0.00 0.19 0.06 -0.55 8.60 8.30 1ddfA1 GLU 202 HA 0.00 -0.04 0.34 -0.75 4.29 3.83 1ddfA1 GLU 202 HB2 0.00 -0.08 0.11 -0.04 2.09 2.07 1ddfA1 GLU 202 HB3 -0.00 -0.02 -0.33 -0.04 1.99 1.59 1ddfA1 GLU 202 HG2 -0.00 -0.12 0.05 -0.04 2.34 2.23 1ddfA1 GLU 202 HG3 -0.00 0.05 -0.10 -0.04 2.34 2.24 1ddfA1 THR 203 H -0.00 0.08 -0.65 -0.55 8.28 7.16 1ddfA1 THR 203 HA -0.00 -0.04 0.27 -0.75 4.39 3.86 1ddfA1 THR 203 HB 0.00 -0.07 -0.49 -0.04 4.32 3.71 1ddfA1 THR 203 HG23 0.00 0.03 -0.04 -0.04 1.22 1.17 1ddfA1 VAL 204 H -0.00 0.03 0.11 -0.55 8.24 7.83 1ddfA1 VAL 204 HA -0.00 0.02 0.36 -0.75 4.13 3.75 1ddfA1 VAL 204 HB 0.00 0.00 0.10 -0.04 2.12 2.18 1ddfA1 VAL 204 HG13 -0.00 -0.04 -0.01 -0.04 0.97 0.88 1ddfA1 VAL 204 HG23 -0.00 0.02 0.07 -0.04 0.95 0.99 1ddfA1 ALA 205 H 0.00 0.12 0.12 -0.55 8.40 8.10 1ddfA1 ALA 205 HA 0.00 0.21 0.88 -0.75 4.34 4.69 1ddfA1 ALA 205 HB3 0.00 0.01 0.16 -0.04 1.41 1.54 1ddfA1 ILE 206 H 0.01 0.06 -0.28 -0.55 8.25 7.49 1ddfA1 ILE 206 HA 0.01 -0.02 0.33 -0.75 4.18 3.75 1ddfA1 ILE 206 HB 0.01 0.08 -0.53 -0.04 1.89 1.42 1ddfA1 ILE 206 HG12 0.03 -0.18 0.11 -0.04 1.49 1.40 1ddfA1 ILE 206 HG13 0.02 0.07 0.01 -0.04 1.21 1.26 1ddfA1 ILE 206 HG23 0.02 -0.06 -0.08 -0.04 0.93 0.77 1ddfA1 ILE 206 HD13 0.03 0.01 -0.02 -0.04 0.88 0.86 1ddfA1 ASN 207 H 0.02 0.04 0.15 -0.55 8.53 8.18 1ddfA1 ASN 207 HA 0.00 0.26 0.73 -0.75 4.76 5.00 1ddfA1 ASN 207 HB2 -0.00 0.02 -0.23 -0.04 2.88 2.62 1ddfA1 ASN 207 HB3 -0.01 0.00 -0.00 -0.04 2.79 2.74 1ddfA1 ASN 207 HD21 -0.01 0.15 0.10 -0.04 7.03 7.23 1ddfA1 ASN 207 HD22 -0.02 0.01 0.06 -0.04 7.74 7.75 1ddfA1 LEU 208 H 0.03 0.06 0.06 -0.55 8.37 7.98 1ddfA1 LEU 208 HA 0.01 0.22 0.64 -0.75 4.35 4.46 1ddfA1 LEU 208 HB2 0.08 0.01 0.16 -0.04 1.64 1.84 1ddfA1 LEU 208 HB3 0.07 -0.07 0.20 -0.04 1.64 1.80 1ddfA1 LEU 208 HG -0.00 0.09 -0.08 -0.04 1.64 1.61 1ddfA1 LEU 208 HD13 0.05 0.01 -0.01 -0.04 0.93 0.93 1ddfA1 LEU 208 HD23 -0.05 0.01 -0.02 -0.04 0.89 0.78 1ddfA1 SER 209 H 0.02 0.45 -0.56 -0.55 8.46 7.83 1ddfA1 SER 209 HA 0.04 0.04 0.52 -0.75 4.49 4.34 1ddfA1 SER 209 HB2 0.02 0.07 0.06 -0.04 3.95 4.05 1ddfA1 SER 209 HB3 0.02 0.05 -0.02 -0.04 3.93 3.94 1ddfA1 ASP 210 H 0.02 0.17 -0.16 -0.55 8.40 7.89 1ddfA1 ASP 210 HA 0.04 0.20 0.80 -0.75 4.63 4.92 1ddfA1 ASP 210 HB2 0.02 0.02 0.10 -0.04 2.71 2.81 1ddfA1 ASP 210 HB3 0.03 0.04 0.19 -0.04 2.70 2.92 1ddfA1 VAL 211 H 0.05 0.28 -0.64 -0.55 8.24 7.38 1ddfA1 VAL 211 HA -0.02 0.10 0.28 -0.75 4.13 3.73 1ddfA1 VAL 211 HB 0.08 0.17 0.10 -0.04 2.12 2.42 1ddfA1 VAL 211 HG13 0.14 -0.09 -0.19 -0.04 0.97 0.79 1ddfA1 VAL 211 HG23 -0.20 0.01 0.02 -0.04 0.95 0.73 1ddfA1 ASP 212 H 0.08 0.05 -0.51 -0.55 8.40 7.47 1ddfA1 ASP 212 HA 0.09 0.07 0.20 -0.75 4.63 4.24 1ddfA1 ASP 212 HB2 0.15 0.21 -0.28 -0.04 2.71 2.74 1ddfA1 ASP 212 HB3 0.07 -0.08 0.17 -0.04 2.70 2.82 1ddfA1 LEU 213 H 0.15 -0.03 -0.22 -0.55 8.37 7.73 1ddfA1 LEU 213 HA 0.30 -0.03 0.30 -0.75 4.35 4.17 1ddfA1 LEU 213 HB2 0.24 -0.17 -0.01 -0.04 1.64 1.65 1ddfA1 LEU 213 HB3 0.24 0.07 0.07 -0.04 1.64 1.99 1ddfA1 LEU 213 HG 0.39 0.05 -0.19 -0.04 1.64 1.84 1ddfA1 LEU 213 HD13 0.34 -0.01 -0.09 -0.04 0.93 1.13 1ddfA1 LEU 213 HD23 0.55 0.01 -0.34 -0.04 0.89 1.06 1ddfA1 SER 214 H 0.17 -0.13 0.30 -0.55 8.46 8.26 1ddfA1 SER 214 HA -0.39 0.06 0.36 -0.75 4.49 3.76 1ddfA1 SER 214 HB2 -0.07 0.15 0.16 -0.04 3.95 4.15 1ddfA1 SER 214 HB3 0.00 0.03 -0.48 -0.04 3.93 3.44 1ddfA1 LYS 215 H -0.14 0.33 0.28 -0.55 8.42 8.35 1ddfA1 LYS 215 HA -0.17 0.21 0.75 -0.75 4.32 4.36 1ddfA1 LYS 215 HB2 -0.28 0.09 0.15 -0.04 1.87 1.78 1ddfA1 LYS 215 HB3 -0.69 0.03 0.03 -0.04 1.79 1.11 1ddfA1 LYS 215 HG2 -0.21 -0.03 0.10 -0.04 1.46 1.27 1ddfA1 LYS 215 HG3 -0.15 0.03 0.08 -0.04 1.46 1.38 1ddfA1 LYS 215 HD2 -0.15 0.03 0.03 -0.04 1.69 1.55 1ddfA1 LYS 215 HD3 -0.20 0.02 0.02 -0.04 1.68 1.47 1ddfA1 LYS 215 HE2 -0.10 -0.01 0.02 -0.04 2.99 2.86 1ddfA1 LYS 215 HE3 -0.09 0.00 0.01 -0.04 2.99 2.88 1ddfA1 TYR 216 H -0.10 0.00 0.07 -0.55 8.29 7.71 1ddfA1 TYR 216 HA -0.01 0.17 0.56 -0.75 4.56 4.53 1ddfA1 TYR 216 HB2 0.01 -0.02 -0.03 -0.04 3.06 2.98 1ddfA1 TYR 216 HB3 -0.02 0.04 0.06 -0.04 2.98 3.02 1ddfA1 TYR 216 HD2 -0.03 -0.09 -0.02 -0.04 7.15 6.97 1ddfA1 TYR 216 HE2 -0.05 0.25 0.01 -0.04 6.85 7.03 1ddfA1 ILE 217 H 0.05 0.13 -0.61 -0.55 8.25 7.28 1ddfA1 ILE 217 HA 0.15 0.08 0.33 -0.75 4.18 3.98 1ddfA1 ILE 217 HB 0.02 0.14 -0.04 -0.04 1.89 1.96 1ddfA1 ILE 217 HG12 0.02 -0.13 -0.14 -0.04 1.49 1.20 1ddfA1 ILE 217 HG13 0.08 0.11 -0.09 -0.04 1.21 1.28 1ddfA1 ILE 217 HG23 0.19 0.02 -0.18 -0.04 0.93 0.92 1ddfA1 ILE 217 HD13 0.35 -0.02 -0.22 -0.04 0.88 0.95 1ddfA1 THR 218 H 0.00 0.20 -0.32 -0.55 8.28 7.61 1ddfA1 THR 218 HA 0.02 0.11 0.56 -0.75 4.39 4.33 1ddfA1 THR 218 HB -0.03 0.04 0.14 -0.04 4.32 4.44 1ddfA1 THR 218 HG23 -0.00 0.01 -0.08 -0.04 1.22 1.10 1ddfA1 THR 219 H -0.00 0.23 -0.02 -0.55 8.28 7.93 1ddfA1 THR 219 HA 0.01 0.09 0.34 -0.75 4.39 4.08 1ddfA1 THR 219 HB 0.01 0.02 0.15 -0.04 4.32 4.45 1ddfA1 THR 219 HG23 0.07 0.01 -0.16 -0.04 1.22 1.10 1ddfA1 ILE 220 H 0.05 0.16 -0.87 -0.55 8.25 7.04 1ddfA1 ILE 220 HA 0.03 0.06 0.51 -0.75 4.18 4.02 1ddfA1 ILE 220 HB 0.06 0.12 0.13 -0.04 1.89 2.15 1ddfA1 ILE 220 HG12 0.03 -0.11 0.01 -0.04 1.49 1.38 1ddfA1 ILE 220 HG13 0.10 -0.01 0.00 -0.04 1.21 1.27 1ddfA1 ILE 220 HG23 -0.04 -0.02 -0.20 -0.04 0.93 0.62 1ddfA1 ILE 220 HD13 0.11 -0.07 -0.16 -0.04 0.88 0.73 1ddfA1 ALA 221 H 0.03 0.39 -0.10 -0.55 8.40 8.17 1ddfA1 ALA 221 HA 0.00 -0.05 0.27 -0.75 4.34 3.81 1ddfA1 ALA 221 HB3 0.03 0.03 -0.14 -0.04 1.41 1.29 1ddfA1 GLY 222 H 0.01 0.21 -0.79 -0.55 8.43 7.32 1ddfA1 GLY 222 HA2 0.01 0.04 0.36 -0.51 4.01 3.90 1ddfA1 GLY 222 HA3 0.01 0.01 0.24 -0.51 4.01 3.75 1ddfA1 VAL 223 H 0.00 0.28 -0.13 -0.55 8.24 7.84 1ddfA1 VAL 223 HA -0.00 0.10 0.63 -0.75 4.13 4.10 1ddfA1 VAL 223 HB -0.01 -0.06 0.11 -0.04 2.12 2.12 1ddfA1 VAL 223 HG13 0.00 0.03 0.02 -0.04 0.97 0.98 1ddfA1 VAL 223 HG23 -0.01 0.01 -0.02 -0.04 0.95 0.89 1ddfA1 MET 224 H -0.01 0.24 -0.25 -0.55 8.47 7.90 1ddfA1 MET 224 HA -0.03 -0.01 0.54 -0.75 4.52 4.26 1ddfA1 MET 224 HB2 -0.02 0.05 0.05 -0.04 2.15 2.19 1ddfA1 MET 224 HB3 -0.04 -0.15 0.13 -0.04 2.03 1.93 1ddfA1 MET 224 HG2 -0.08 -0.11 -0.02 -0.04 2.63 2.38 1ddfA1 MET 224 HG3 -0.04 0.16 -0.09 -0.04 2.56 2.55 1ddfA1 MET 224 HE3 -0.20 -0.03 -0.06 -0.04 2.10 1.77 1ddfA1 THR 225 H -0.02 -0.05 0.18 -0.55 8.28 7.84 1ddfA1 THR 225 HA 0.00 0.39 0.88 -0.75 4.39 4.91 1ddfA1 THR 225 HB 0.00 -0.30 0.13 -0.04 4.32 4.11 1ddfA1 THR 225 HG23 -0.00 0.05 0.08 -0.04 1.22 1.31 1ddfA1 LEU 226 H 0.01 0.20 0.19 -0.55 8.37 8.22 1ddfA1 LEU 226 HA 0.02 0.16 0.59 -0.75 4.35 4.36 1ddfA1 LEU 226 HB2 0.01 -0.01 0.08 -0.04 1.64 1.68 1ddfA1 LEU 226 HB3 0.01 -0.00 0.07 -0.04 1.64 1.68 1ddfA1 LEU 226 HG 0.02 -0.00 -0.09 -0.04 1.64 1.52 1ddfA1 LEU 226 HD13 0.02 -0.03 -0.06 -0.04 0.93 0.83 1ddfA1 LEU 226 HD23 0.01 0.02 -0.08 -0.04 0.89 0.80 1ddfA1 SER 227 H 0.01 0.07 0.08 -0.55 8.46 8.07 1ddfA1 SER 227 HA 0.01 0.17 0.51 -0.75 4.49 4.44 1ddfA1 SER 227 HB2 0.01 -0.02 0.15 -0.04 3.95 4.05 1ddfA1 SER 227 HB3 0.00 0.05 -0.02 -0.04 3.93 3.92 1ddfA1 GLN 228 H 0.01 -0.04 -0.30 -0.55 8.47 7.59 1ddfA1 GLN 228 HA 0.01 0.20 0.43 -0.75 4.36 4.25 1ddfA1 GLN 228 HB2 -0.01 -0.10 0.14 -0.04 2.15 2.14 1ddfA1 GLN 228 HB3 -0.02 0.01 0.02 -0.04 2.02 1.99 1ddfA1 GLN 228 HG2 -0.03 -0.06 0.04 -0.04 2.40 2.31 1ddfA1 GLN 228 HG3 -0.01 0.11 0.06 -0.04 2.39 2.51 1ddfA1 GLN 228 HE21 -0.01 0.12 0.03 -0.04 6.97 7.07 1ddfA1 GLN 228 HE22 -0.01 0.03 0.00 -0.04 7.69 7.67 1ddfA1 VAL 229 H 0.02 0.32 -0.16 -0.55 8.24 7.87 1ddfA1 VAL 229 HA 0.10 -0.01 0.35 -0.75 4.13 3.81 1ddfA1 VAL 229 HB 0.05 0.13 0.16 -0.04 2.12 2.42 1ddfA1 VAL 229 HG13 0.14 0.03 0.00 -0.04 0.97 1.10 1ddfA1 VAL 229 HG23 0.00 -0.05 0.07 -0.04 0.95 0.93 1ddfA1 LYS 230 H 0.04 0.21 -0.73 -0.55 8.42 7.39 1ddfA1 LYS 230 HA 0.04 -0.00 0.36 -0.75 4.32 3.95 1ddfA1 LYS 230 HB2 0.02 0.07 0.23 -0.04 1.87 2.16 1ddfA1 LYS 230 HB3 0.02 -0.02 0.00 -0.04 1.79 1.74 1ddfA1 LYS 230 HG2 0.02 -0.04 -0.00 -0.04 1.46 1.40 1ddfA1 LYS 230 HG3 0.03 0.07 0.09 -0.04 1.46 1.61 1ddfA1 LYS 230 HD2 0.02 -0.07 -0.22 -0.04 1.69 1.38 1ddfA1 LYS 230 HD3 0.01 -0.09 0.01 -0.04 1.68 1.58 1ddfA1 LYS 230 HE2 0.01 -0.04 -0.03 -0.04 2.99 2.89 1ddfA1 LYS 230 HE3 0.02 0.07 -0.01 -0.04 2.99 3.03 1ddfA1 GLY 231 H 0.03 0.46 -0.01 -0.55 8.43 8.37 1ddfA1 GLY 231 HA2 0.00 -0.04 0.31 -0.51 4.01 3.77 1ddfA1 GLY 231 HA3 0.02 0.10 0.31 -0.51 4.01 3.93 1ddfA1 PHE 232 H 0.12 0.22 -0.91 -0.55 8.34 7.22 1ddfA1 PHE 232 HA -0.12 0.08 0.35 -0.75 4.62 4.17 1ddfA1 PHE 232 HB2 -0.13 -0.06 0.01 -0.04 3.15 2.93 1ddfA1 PHE 232 HB3 -0.11 0.12 0.19 -0.04 3.06 3.22 1ddfA1 PHE 232 HD2 -0.22 0.01 -0.10 -0.04 7.28 6.93 1ddfA1 PHE 232 HE2 -0.62 -0.01 -0.11 -0.04 7.38 6.59 1ddfA1 PHE 232 HZ -2.43 -0.04 -0.12 -0.04 7.32 4.69 1ddfA1 VAL 233 H -0.11 0.43 0.05 -0.55 8.24 8.06 1ddfA1 VAL 233 HA -0.81 0.02 0.26 -0.75 4.13 2.84 1ddfA1 VAL 233 HB -0.01 0.00 -0.06 -0.04 2.12 2.02 1ddfA1 VAL 233 HG13 0.06 -0.04 -0.15 -0.04 0.97 0.80 1ddfA1 VAL 233 HG23 0.00 0.07 0.06 -0.04 0.95 1.04 1ddfA1 ARG 234 H -0.09 0.50 -0.25 -0.55 8.46 8.07 1ddfA1 ARG 234 HA -0.04 -0.02 0.23 -0.75 4.34 3.75 1ddfA1 ARG 234 HB2 -0.03 0.22 0.01 -0.04 1.90 2.06 1ddfA1 ARG 234 HB3 -0.03 0.03 -0.13 -0.04 1.80 1.64 1ddfA1 ARG 234 HG2 -0.01 -0.04 -0.00 -0.04 1.67 1.57 1ddfA1 ARG 234 HG3 -0.01 -0.01 -0.02 -0.04 1.67 1.59 1ddfA1 ARG 234 HD2 -0.00 -0.03 -0.01 -0.04 3.22 3.13 1ddfA1 ARG 234 HD3 -0.01 0.04 -0.07 -0.04 3.22 3.14 1ddfA1 LYS 235 H -0.13 0.43 -0.63 -0.55 8.42 7.54 1ddfA1 LYS 235 HA -0.05 0.00 0.70 -0.75 4.32 4.22 1ddfA1 LYS 235 HB2 -0.05 0.25 0.26 -0.04 1.87 2.29 1ddfA1 LYS 235 HB3 -0.03 -0.09 0.22 -0.04 1.79 1.85 1ddfA1 LYS 235 HG2 -0.03 -0.15 -0.16 -0.04 1.46 1.08 1ddfA1 LYS 235 HG3 -0.02 0.13 0.12 -0.04 1.46 1.65 1ddfA1 LYS 235 HD2 -0.01 0.01 0.02 -0.04 1.69 1.67 1ddfA1 LYS 235 HD3 -0.01 -0.02 0.06 -0.04 1.68 1.67 1ddfA1 LYS 235 HE2 -0.01 -0.03 -0.05 -0.04 2.99 2.86 1ddfA1 LYS 235 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1ddfA1 ASN 236 H -0.11 0.25 -0.63 -0.55 8.53 7.49 1ddfA1 ASN 236 HA -0.06 0.13 0.67 -0.75 4.76 4.74 1ddfA1 ASN 236 HB2 -0.68 0.20 -0.27 -0.04 2.88 2.09 1ddfA1 ASN 236 HB3 -0.03 -0.04 0.03 -0.04 2.79 2.71 1ddfA1 ASN 236 HD21 0.06 0.02 0.08 -0.04 7.03 7.15 1ddfA1 ASN 236 HD22 0.13 -0.08 0.02 -0.04 7.74 7.77 1ddfA1 GLY 237 H -0.02 0.17 0.01 -0.55 8.43 8.04 1ddfA1 GLY 237 HA2 0.01 -0.05 0.34 -0.51 4.01 3.80 1ddfA1 GLY 237 HA3 0.02 0.13 0.50 -0.51 4.01 4.15 1ddfA1 VAL 238 H -0.01 0.19 -0.18 -0.55 8.24 7.69 1ddfA1 VAL 238 HA 0.02 0.21 0.68 -0.75 4.13 4.29 1ddfA1 VAL 238 HB 0.00 0.01 -0.20 -0.04 2.12 1.89 1ddfA1 VAL 238 HG13 0.07 -0.02 -0.09 -0.04 0.97 0.88 1ddfA1 VAL 238 HG23 0.14 -0.05 -0.13 -0.04 0.95 0.87 1ddfA1 ASN 239 H 0.00 0.06 -0.61 -0.55 8.53 7.44 1ddfA1 ASN 239 HA 0.00 -0.03 0.37 -0.75 4.76 4.35 1ddfA1 ASN 239 HB2 0.01 0.08 0.24 -0.04 2.88 3.16 1ddfA1 ASN 239 HB3 0.00 -0.09 0.07 -0.04 2.79 2.73 1ddfA1 ASN 239 HD21 0.00 -0.06 -0.01 -0.04 7.03 6.92 1ddfA1 ASN 239 HD22 0.00 0.11 -0.06 -0.04 7.74 7.75 1ddfA1 GLU 240 H -0.00 0.16 0.15 -0.55 8.60 8.36 1ddfA1 GLU 240 HA -0.00 0.17 0.50 -0.75 4.29 4.21 1ddfA1 GLU 240 HB2 -0.00 -0.02 0.08 -0.04 2.09 2.11 1ddfA1 GLU 240 HB3 -0.00 0.06 0.05 -0.04 1.99 2.05 1ddfA1 GLU 240 HG2 -0.01 0.12 0.01 -0.04 2.34 2.42 1ddfA1 GLU 240 HG3 -0.00 -0.08 0.11 -0.04 2.34 2.33 1ddfA1 ALA 241 H 0.00 0.07 -0.01 -0.55 8.40 7.91 1ddfA1 ALA 241 HA 0.00 0.10 0.40 -0.75 4.34 4.09 1ddfA1 ALA 241 HB3 0.00 0.03 0.04 -0.04 1.41 1.45 1ddfA1 LYS 242 H 0.01 0.05 -0.43 -0.55 8.42 7.50 1ddfA1 LYS 242 HA 0.01 0.04 0.37 -0.75 4.32 3.98 1ddfA1 LYS 242 HB2 0.01 -0.06 0.09 -0.04 1.87 1.87 1ddfA1 LYS 242 HB3 0.01 0.31 0.15 -0.04 1.79 2.22 1ddfA1 LYS 242 HG2 0.02 0.06 -0.07 -0.04 1.46 1.43 1ddfA1 LYS 242 HG3 0.02 -0.10 0.01 -0.04 1.46 1.35 1ddfA1 LYS 242 HD2 0.01 -0.06 -0.00 -0.04 1.69 1.60 1ddfA1 LYS 242 HD3 0.01 0.08 -0.01 -0.04 1.68 1.72 1ddfA1 LYS 242 HE2 0.02 0.02 -0.02 -0.04 2.99 2.97 1ddfA1 LYS 242 HE3 0.01 -0.06 -0.00 -0.04 2.99 2.90 1ddfA1 ILE 243 H 0.01 0.39 -0.20 -0.55 8.25 7.91 1ddfA1 ILE 243 HA 0.02 0.01 0.32 -0.75 4.18 3.78 1ddfA1 ILE 243 HB 0.00 0.10 0.09 -0.04 1.89 2.04 1ddfA1 ILE 243 HG12 0.01 0.09 -0.05 -0.04 1.49 1.50 1ddfA1 ILE 243 HG13 -0.01 -0.04 -0.05 -0.04 1.21 1.08 1ddfA1 ILE 243 HG23 0.01 -0.01 -0.15 -0.04 0.93 0.74 1ddfA1 ILE 243 HD13 0.02 -0.00 -0.00 -0.04 0.88 0.85 1ddfA1 ASP 244 H 0.01 0.30 -0.66 -0.55 8.40 7.50 1ddfA1 ASP 244 HA 0.01 -0.01 0.37 -0.75 4.63 4.25 1ddfA1 ASP 244 HB2 0.00 0.04 0.17 -0.04 2.71 2.89 1ddfA1 ASP 244 HB3 0.01 0.08 0.12 -0.04 2.70 2.87 1ddfA1 GLU 245 H 0.01 0.48 -0.13 -0.55 8.60 8.41 1ddfA1 GLU 245 HA 0.01 0.01 0.47 -0.75 4.29 4.03 1ddfA1 GLU 245 HB2 0.01 -0.01 0.12 -0.04 2.09 2.16 1ddfA1 GLU 245 HB3 0.01 0.14 0.14 -0.04 1.99 2.24 1ddfA1 GLU 245 HG2 0.01 0.01 -0.15 -0.04 2.34 2.17 1ddfA1 GLU 245 HG3 0.01 -0.05 0.07 -0.04 2.34 2.32 1ddfA1 ILE 246 H 0.02 0.40 -0.22 -0.55 8.25 7.89 1ddfA1 ILE 246 HA 0.02 0.03 0.41 -0.75 4.18 3.89 1ddfA1 ILE 246 HB 0.02 0.05 0.02 -0.04 1.89 1.95 1ddfA1 ILE 246 HG12 0.03 -0.04 -0.07 -0.04 1.49 1.37 1ddfA1 ILE 246 HG13 0.02 0.15 0.01 -0.04 1.21 1.36 1ddfA1 ILE 246 HG23 0.03 -0.02 0.00 -0.04 0.93 0.90 1ddfA1 ILE 246 HD13 0.04 -0.01 -0.13 -0.04 0.88 0.74 1ddfA1 LYS 247 H 0.01 0.26 -0.78 -0.55 8.42 7.36 1ddfA1 LYS 247 HA 0.01 0.11 0.62 -0.75 4.32 4.31 1ddfA1 LYS 247 HB2 0.01 0.19 0.20 -0.04 1.87 2.22 1ddfA1 LYS 247 HB3 0.01 -0.06 0.02 -0.04 1.79 1.72 1ddfA1 LYS 247 HG2 0.01 -0.05 -0.03 -0.04 1.46 1.35 1ddfA1 LYS 247 HG3 0.01 -0.00 -0.05 -0.04 1.46 1.38 1ddfA1 LYS 247 HD2 0.01 -0.05 -0.13 -0.04 1.69 1.48 1ddfA1 LYS 247 HD3 0.01 0.04 -0.24 -0.04 1.68 1.45 1ddfA1 LYS 247 HE2 0.01 -0.00 -0.04 -0.04 2.99 2.91 1ddfA1 LYS 247 HE3 0.01 -0.02 -0.05 -0.04 2.99 2.88 1ddfA1 ASN 248 H 0.01 0.45 0.12 -0.55 8.53 8.57 1ddfA1 ASN 248 HA 0.01 0.03 0.42 -0.75 4.76 4.46 1ddfA1 ASN 248 HB2 0.01 0.09 0.18 -0.04 2.88 3.11 1ddfA1 ASN 248 HB3 0.01 0.03 -0.04 -0.04 2.79 2.74 1ddfA1 ASN 248 HD21 0.00 0.02 0.03 -0.04 7.03 7.04 1ddfA1 ASN 248 HD22 0.00 -0.01 0.02 -0.04 7.74 7.71 1ddfA1 ASP 249 H 0.01 0.33 -0.36 -0.55 8.40 7.83 1ddfA1 ASP 249 HA 0.01 -0.00 0.33 -0.75 4.63 4.21 1ddfA1 ASP 249 HB2 0.01 0.18 0.14 -0.04 2.71 3.00 1ddfA1 ASP 249 HB3 0.01 0.00 -0.04 -0.04 2.70 2.63 1ddfA1 ASN 250 H 0.01 0.35 -0.97 -0.55 8.53 7.38 1ddfA1 ASN 250 HA 0.01 0.05 0.54 -0.75 4.76 4.61 1ddfA1 ASN 250 HB2 0.01 0.07 -0.07 -0.04 2.88 2.85 1ddfA1 ASN 250 HB3 0.01 -0.09 0.21 -0.04 2.79 2.88 1ddfA1 ASN 250 HD21 0.01 -0.03 -0.21 -0.04 7.03 6.77 1ddfA1 ASN 250 HD22 0.01 -0.05 -0.04 -0.04 7.74 7.62 1ddfA1 VAL 251 H 0.01 0.27 0.01 -0.55 8.24 7.98 1ddfA1 VAL 251 HA 0.01 0.14 0.45 -0.75 4.13 3.97 1ddfA1 VAL 251 HB 0.01 -0.03 0.04 -0.04 2.12 2.09 1ddfA1 VAL 251 HG13 0.01 -0.01 0.04 -0.04 0.97 0.97 1ddfA1 VAL 251 HG23 0.01 0.06 0.09 -0.04 0.95 1.07 1ddfA1 GLN 252 H 0.01 0.06 -0.40 -0.55 8.47 7.59 1ddfA1 GLN 252 HA 0.01 0.19 0.78 -0.75 4.36 4.59 1ddfA1 GLN 252 HB2 0.00 -0.01 0.16 -0.04 2.15 2.26 1ddfA1 GLN 252 HB3 0.00 0.00 0.12 -0.04 2.02 2.11 1ddfA1 GLN 252 HG2 0.00 0.18 -0.47 -0.04 2.40 2.07 1ddfA1 GLN 252 HG3 0.00 -0.06 -0.21 -0.04 2.39 2.08 1ddfA1 GLN 252 HE21 0.00 -0.01 -0.02 -0.04 6.97 6.91 1ddfA1 GLN 252 HE22 0.00 0.01 -0.01 -0.04 7.69 7.65 1ddfA1 ASP 253 H 0.01 0.43 -0.25 -0.55 8.40 8.05 1ddfA1 ASP 253 HA 0.01 0.14 0.83 -0.75 4.63 4.85 1ddfA1 ASP 253 HB2 0.01 0.03 -0.17 -0.04 2.71 2.55 1ddfA1 ASP 253 HB3 0.01 0.03 0.16 -0.04 2.70 2.86 1ddfA1 THR 254 H 0.01 0.25 0.05 -0.55 8.28 8.04 1ddfA1 THR 254 HA 0.01 0.17 0.84 -0.75 4.39 4.66 1ddfA1 THR 254 HB 0.01 -0.04 -0.00 -0.04 4.32 4.24 1ddfA1 THR 254 HG23 0.01 0.03 -0.01 -0.04 1.22 1.21 1ddfA1 ALA 255 H 0.01 0.04 -0.20 -0.55 8.40 7.71 1ddfA1 ALA 255 HA 0.01 0.24 0.60 -0.75 4.34 4.44 1ddfA1 ALA 255 HB3 0.01 0.02 0.12 -0.04 1.41 1.52 1ddfA1 GLU 256 H 0.01 0.11 0.09 -0.55 8.60 8.27 1ddfA1 GLU 256 HA 0.02 0.24 0.75 -0.75 4.29 4.54 1ddfA1 GLU 256 HB2 0.01 0.06 0.05 -0.04 2.09 2.17 1ddfA1 GLU 256 HB3 0.01 0.01 0.05 -0.04 1.99 2.02 1ddfA1 GLU 256 HG2 0.02 -0.04 -0.19 -0.04 2.34 2.08 1ddfA1 GLU 256 HG3 0.02 -0.02 -0.33 -0.04 2.34 1.96 1ddfA1 GLN 257 H 0.02 0.01 -0.12 -0.55 8.47 7.83 1ddfA1 GLN 257 HA 0.03 0.08 0.33 -0.75 4.36 4.04 1ddfA1 GLN 257 HB2 0.02 0.08 0.07 -0.04 2.15 2.28 1ddfA1 GLN 257 HB3 0.02 0.10 0.10 -0.04 2.02 2.21 1ddfA1 GLN 257 HG2 0.02 -0.28 -0.03 -0.04 2.40 2.07 1ddfA1 GLN 257 HG3 0.02 0.15 0.10 -0.04 2.39 2.61 1ddfA1 GLN 257 HE21 0.01 -0.12 0.01 -0.04 6.97 6.84 1ddfA1 GLN 257 HE22 0.01 0.08 -0.06 -0.04 7.69 7.68 1ddfA1 LYS 258 H 0.02 0.12 -0.81 -0.55 8.42 7.20 1ddfA1 LYS 258 HA 0.04 0.06 0.33 -0.75 4.32 3.99 1ddfA1 LYS 258 HB2 0.02 0.00 -0.08 -0.04 1.87 1.77 1ddfA1 LYS 258 HB3 0.02 0.03 -0.06 -0.04 1.79 1.74 1ddfA1 LYS 258 HG2 0.02 -0.17 -0.23 -0.04 1.46 1.04 1ddfA1 LYS 258 HG3 0.02 0.02 -0.30 -0.04 1.46 1.16 1ddfA1 LYS 258 HD2 0.01 0.24 -0.12 -0.04 1.69 1.77 1ddfA1 LYS 258 HD3 0.01 -0.22 0.02 -0.04 1.68 1.45 1ddfA1 LYS 258 HE2 0.01 0.17 0.11 -0.04 2.99 3.24 1ddfA1 LYS 258 HE3 0.01 -0.03 -0.11 -0.04 2.99 2.81 1ddfA1 VAL 259 H 0.03 0.26 -0.18 -0.55 8.24 7.80 1ddfA1 VAL 259 HA 0.07 0.05 0.48 -0.75 4.13 3.97 1ddfA1 VAL 259 HB 0.03 0.09 0.03 -0.04 2.12 2.23 1ddfA1 VAL 259 HG13 0.04 -0.01 -0.06 -0.04 0.97 0.90 1ddfA1 VAL 259 HG23 0.03 0.02 0.09 -0.04 0.95 1.04 1ddfA1 GLN 260 H 0.05 0.26 -0.69 -0.55 8.47 7.54 1ddfA1 GLN 260 HA 0.06 0.06 0.46 -0.75 4.36 4.19 1ddfA1 GLN 260 HB2 0.04 -0.03 0.00 -0.04 2.15 2.12 1ddfA1 GLN 260 HB3 0.04 0.11 0.13 -0.04 2.02 2.26 1ddfA1 GLN 260 HG2 0.04 0.02 -0.09 -0.04 2.40 2.33 1ddfA1 GLN 260 HG3 0.05 -0.02 0.02 -0.04 2.39 2.40 1ddfA1 GLN 260 HE21 0.02 -0.01 -0.07 -0.04 6.97 6.87 1ddfA1 GLN 260 HE22 0.03 0.02 -0.05 -0.04 7.69 7.64 1ddfA1 LEU 261 H 0.07 0.50 -0.01 -0.55 8.37 8.38 1ddfA1 LEU 261 HA 0.09 0.07 0.42 -0.75 4.35 4.18 1ddfA1 LEU 261 HB2 0.09 0.03 0.13 -0.04 1.64 1.85 1ddfA1 LEU 261 HB3 0.09 0.02 -0.06 -0.04 1.64 1.65 1ddfA1 LEU 261 HG 0.05 -0.03 -0.02 -0.04 1.64 1.60 1ddfA1 LEU 261 HD13 0.04 0.00 0.06 -0.04 0.93 0.99 1ddfA1 LEU 261 HD23 0.04 0.02 -0.05 -0.04 0.89 0.85 1ddfA1 LEU 262 H 0.14 0.45 -0.03 -0.55 8.37 8.39 1ddfA1 LEU 262 HA 0.36 0.02 0.35 -0.75 4.35 4.33 1ddfA1 LEU 262 HB2 0.13 0.17 0.19 -0.04 1.64 2.09 1ddfA1 LEU 262 HB3 0.21 -0.04 -0.04 -0.04 1.64 1.73 1ddfA1 LEU 262 HG 0.11 0.01 0.07 -0.04 1.64 1.79 1ddfA1 LEU 262 HD13 0.01 0.02 -0.02 -0.04 0.93 0.90 1ddfA1 LEU 262 HD23 0.10 -0.02 -0.01 -0.04 0.89 0.92 1ddfA1 ARG 263 H 0.16 0.39 -0.36 -0.55 8.46 8.10 1ddfA1 ARG 263 HA 0.24 -0.08 0.38 -0.75 4.34 4.12 1ddfA1 ARG 263 HB2 0.09 0.10 0.15 -0.04 1.90 2.21 1ddfA1 ARG 263 HB3 0.11 0.12 0.08 -0.04 1.80 2.07 1ddfA1 ARG 263 HG2 0.11 0.02 -0.08 -0.04 1.67 1.68 1ddfA1 ARG 263 HG3 0.13 -0.10 0.09 -0.04 1.67 1.75 1ddfA1 ARG 263 HD2 -0.02 -0.04 0.02 -0.04 3.22 3.13 1ddfA1 ARG 263 HD3 0.03 0.04 -0.00 -0.04 3.22 3.25 1ddfA1 ASN 264 H 0.16 0.43 -0.40 -0.55 8.53 8.17 1ddfA1 ASN 264 HA 0.09 -0.01 0.38 -0.75 4.76 4.46 1ddfA1 ASN 264 HB2 0.09 0.17 0.19 -0.04 2.88 3.29 1ddfA1 ASN 264 HB3 0.11 0.06 0.06 -0.04 2.79 2.98 1ddfA1 ASN 264 HD21 0.05 0.02 0.00 -0.04 7.03 7.05 1ddfA1 ASN 264 HD22 0.03 -0.04 -0.01 -0.04 7.74 7.68 1ddfA1 TRP 265 H 0.36 0.43 -0.38 -0.55 7.97 7.83 1ddfA1 TRP 265 HA -0.03 0.10 0.52 -0.75 4.62 4.46 1ddfA1 TRP 265 HB2 -0.17 -0.04 0.05 -0.04 3.23 3.03 1ddfA1 TRP 265 HB3 0.10 0.12 0.13 -0.04 3.23 3.54 1ddfA1 TRP 265 HD1 -0.27 0.10 -0.03 -0.04 7.22 6.98 1ddfA1 TRP 265 HE1 -0.23 0.05 -0.04 -0.04 10.20 9.95 1ddfA1 TRP 265 HE3 0.27 0.17 -0.19 -0.04 7.59 7.81 1ddfA1 TRP 265 HZ2 0.04 -0.05 -0.18 -0.04 7.44 7.22 1ddfA1 TRP 265 HZ3 0.23 -0.10 -0.13 -0.04 7.13 7.09 1ddfA1 TRP 265 HH2 0.17 -0.01 -0.06 -0.04 7.19 7.24 1ddfA1 HIS 266 H 0.37 0.37 -0.20 -0.55 8.41 8.40 1ddfA1 HIS 266 HA -0.66 -0.08 0.37 -0.75 4.63 3.50 1ddfA1 HIS 266 HB2 0.20 -0.14 0.01 -0.04 3.26 3.29 1ddfA1 HIS 266 HB3 0.11 0.16 0.24 -0.04 3.20 3.67 1ddfA1 HIS 266 HD2 -0.00 -0.08 -0.12 -0.04 6.97 6.72 1ddfA1 HIS 266 HE1 -0.01 0.00 -0.06 -0.04 7.75 7.64 1ddfA1 GLN 267 H -0.05 0.44 -0.10 -0.55 8.47 8.21 1ddfA1 GLN 267 HA -0.56 0.01 0.24 -0.75 4.36 3.29 1ddfA1 GLN 267 HB2 -0.04 0.08 0.07 -0.04 2.15 2.22 1ddfA1 GLN 267 HB3 -0.10 0.02 -0.08 -0.04 2.02 1.82 1ddfA1 GLN 267 HG2 -0.06 0.01 0.02 -0.04 2.40 2.33 1ddfA1 GLN 267 HG3 0.10 -0.06 0.01 -0.04 2.39 2.41 1ddfA1 GLN 267 HE21 -0.00 0.01 -0.01 -0.04 6.97 6.93 1ddfA1 GLN 267 HE22 0.01 -0.03 -0.02 -0.04 7.69 7.62 1ddfA1 LEU 268 H -0.29 0.09 -0.84 -0.55 8.37 6.78 1ddfA1 LEU 268 HA -0.13 -0.03 0.34 -0.75 4.35 3.77 1ddfA1 LEU 268 HB2 -0.32 0.05 0.18 -0.04 1.64 1.50 1ddfA1 LEU 268 HB3 -0.34 -0.06 0.05 -0.04 1.64 1.25 1ddfA1 LEU 268 HG -0.06 -0.05 0.08 -0.04 1.64 1.57 1ddfA1 LEU 268 HD13 -0.01 -0.02 0.04 -0.04 0.93 0.90 1ddfA1 LEU 268 HD23 -0.01 -0.03 -0.11 -0.04 0.89 0.70 1ddfA1 HIS 269 H -0.57 0.24 -0.09 -0.55 8.41 7.44 1ddfA1 HIS 269 HA -0.21 0.13 0.65 -0.75 4.63 4.45 1ddfA1 HIS 269 HB2 -0.62 0.05 0.18 -0.04 3.26 2.84 1ddfA1 HIS 269 HB3 -0.22 -0.21 0.11 -0.04 3.20 2.83 1ddfA1 HIS 269 HD2 0.04 -0.09 0.00 -0.04 6.97 6.87 1ddfA1 HIS 269 HE1 -0.00 0.01 -0.03 -0.04 7.75 7.69 1ddfA1 GLY 270 H -0.23 -0.04 0.09 -0.55 8.43 7.70 1ddfA1 GLY 270 HA2 -0.07 -0.18 0.36 -0.51 4.01 3.61 1ddfA1 GLY 270 HA3 -0.24 0.16 0.32 -0.51 4.01 3.74 1ddfA1 LYS 271 H -0.01 -0.13 -0.09 -0.55 8.42 7.64 1ddfA1 LYS 271 HA -0.03 0.13 0.49 -0.75 4.32 4.16 1ddfA1 LYS 271 HB2 -0.12 0.02 -0.47 -0.04 1.87 1.26 1ddfA1 LYS 271 HB3 -0.07 -0.08 0.06 -0.04 1.79 1.67 1ddfA1 LYS 271 HG2 -0.07 0.22 0.32 -0.04 1.46 1.89 1ddfA1 LYS 271 HG3 -0.11 0.04 0.03 -0.04 1.46 1.38 1ddfA1 LYS 271 HD2 -0.06 -0.04 0.00 -0.04 1.69 1.55 1ddfA1 LYS 271 HD3 -0.03 -0.08 -0.01 -0.04 1.68 1.52 1ddfA1 LYS 271 HE2 -0.03 -0.06 0.02 -0.04 2.99 2.88 1ddfA1 LYS 271 HE3 -0.04 0.02 0.06 -0.04 2.99 3.00 1ddfA1 LYS 272 H -0.01 0.29 0.10 -0.55 8.42 8.24 1ddfA1 LYS 272 HA 0.04 0.16 0.91 -0.75 4.32 4.67 1ddfA1 LYS 272 HB2 -0.00 0.03 0.03 -0.04 1.87 1.88 1ddfA1 LYS 272 HB3 0.02 0.01 -0.00 -0.04 1.79 1.78 1ddfA1 LYS 272 HG2 0.02 -0.00 0.12 -0.04 1.46 1.55 1ddfA1 LYS 272 HG3 0.00 0.15 -0.31 -0.04 1.46 1.27 1ddfA1 LYS 272 HD2 -0.01 0.00 -0.05 -0.04 1.69 1.59 1ddfA1 LYS 272 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.63 1ddfA1 LYS 272 HE2 0.01 -0.01 0.01 -0.04 2.99 2.95 1ddfA1 LYS 272 HE3 -0.00 0.04 -0.01 -0.04 2.99 2.97 1ddfA1 GLU 273 H 0.07 0.27 0.21 -0.55 8.60 8.60 1ddfA1 GLU 273 HA 0.10 0.03 0.40 -0.75 4.29 4.07 1ddfA1 GLU 273 HB2 0.06 0.21 -0.35 -0.04 2.09 1.98 1ddfA1 GLU 273 HB3 0.07 -0.05 0.24 -0.04 1.99 2.22 1ddfA1 GLU 273 HG2 0.06 -0.04 0.06 -0.04 2.34 2.39 1ddfA1 GLU 273 HG3 0.05 0.00 0.02 -0.04 2.34 2.36 1ddfA1 ALA 274 H 0.13 0.07 -0.46 -0.55 8.40 7.58 1ddfA1 ALA 274 HA 0.23 0.21 0.39 -0.75 4.34 4.41 1ddfA1 ALA 274 HB3 0.12 -0.02 0.04 -0.04 1.41 1.52 1ddfA1 TYR 275 H 0.27 0.05 -0.28 -0.55 8.29 7.78 1ddfA1 TYR 275 HA 0.18 0.09 0.38 -0.75 4.56 4.45 1ddfA1 TYR 275 HB2 0.05 -0.01 0.04 -0.04 3.06 3.10 1ddfA1 TYR 275 HB3 0.04 0.02 0.03 -0.04 2.98 3.03 1ddfA1 TYR 275 HD2 0.01 -0.01 -0.02 -0.04 7.15 7.09 1ddfA1 TYR 275 HE2 -0.06 0.03 -0.08 -0.04 6.85 6.70 1ddfA1 ASP 276 H 0.11 0.21 -0.39 -0.55 8.40 7.78 1ddfA1 ASP 276 HA -0.23 0.02 0.44 -0.75 4.63 4.11 1ddfA1 ASP 276 HB2 0.03 -0.05 0.15 -0.04 2.71 2.81 1ddfA1 ASP 276 HB3 0.04 0.12 0.00 -0.04 2.70 2.82 1ddfA1 THR 277 H 0.17 0.29 -0.40 -0.55 8.28 7.80 1ddfA1 THR 277 HA 0.11 0.08 0.54 -0.75 4.39 4.36 1ddfA1 THR 277 HB 0.50 0.11 0.14 -0.04 4.32 5.03 1ddfA1 THR 277 HG23 0.26 0.01 -0.05 -0.04 1.22 1.40 1ddfA1 LEU 278 H 0.21 0.28 -0.21 -0.55 8.37 8.11 1ddfA1 LEU 278 HA -0.47 0.11 0.39 -0.75 4.35 3.64 1ddfA1 LEU 278 HB2 0.11 0.02 0.02 -0.04 1.64 1.74 1ddfA1 LEU 278 HB3 0.12 0.06 0.14 -0.04 1.64 1.92 1ddfA1 LEU 278 HG -0.19 -0.00 -0.40 -0.04 1.64 1.00 1ddfA1 LEU 278 HD13 -0.81 0.00 -0.02 -0.04 0.93 0.07 1ddfA1 LEU 278 HD23 0.14 -0.02 -0.11 -0.04 0.89 0.86 1ddfA1 ILE 279 H -0.26 0.40 -0.20 -0.55 8.25 7.63 1ddfA1 ILE 279 HA -0.22 0.02 0.51 -0.75 4.18 3.74 1ddfA1 ILE 279 HB -0.35 -0.00 0.16 -0.04 1.89 1.66 1ddfA1 ILE 279 HG12 -0.48 -0.08 -0.05 -0.04 1.49 0.83 1ddfA1 ILE 279 HG13 -1.27 0.01 -0.02 -0.04 1.21 -0.11 1ddfA1 ILE 279 HG23 -0.15 0.00 -0.12 -0.04 0.93 0.61 1ddfA1 ILE 279 HD13 -0.05 -0.02 -0.03 -0.04 0.88 0.74 1ddfA1 LYS 280 H -0.13 0.39 0.04 -0.55 8.42 8.16 1ddfA1 LYS 280 HA -0.06 0.01 0.36 -0.75 4.32 3.87 1ddfA1 LYS 280 HB2 -0.05 0.05 0.21 -0.04 1.87 2.04 1ddfA1 LYS 280 HB3 -0.01 0.03 0.11 -0.04 1.79 1.88 1ddfA1 LYS 280 HG2 -0.01 0.02 -0.06 -0.04 1.46 1.37 1ddfA1 LYS 280 HG3 -0.03 -0.04 0.07 -0.04 1.46 1.42 1ddfA1 LYS 280 HD2 -0.02 -0.03 0.03 -0.04 1.69 1.62 1ddfA1 LYS 280 HD3 -0.00 0.02 0.01 -0.04 1.68 1.66 1ddfA1 LYS 280 HE2 0.00 0.02 -0.01 -0.04 2.99 2.96 1ddfA1 LYS 280 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.93 1ddfA1 ASP 281 H -0.02 0.33 -0.33 -0.55 8.40 7.83 1ddfA1 ASP 281 HA 0.01 0.04 0.45 -0.75 4.63 4.38 1ddfA1 ASP 281 HB2 0.06 -0.03 0.16 -0.04 2.71 2.86 1ddfA1 ASP 281 HB3 0.14 0.06 0.08 -0.04 2.70 2.94 1ddfA1 LEU 282 H -0.13 0.33 -0.43 -0.55 8.37 7.60 1ddfA1 LEU 282 HA -0.10 0.06 0.34 -0.75 4.35 3.89 1ddfA1 LEU 282 HB2 -0.25 0.25 0.30 -0.04 1.64 1.89 1ddfA1 LEU 282 HB3 -0.22 -0.41 0.04 -0.04 1.64 1.01 1ddfA1 LEU 282 HG -1.06 0.18 0.11 -0.04 1.64 0.83 1ddfA1 LEU 282 HD13 -0.43 -0.06 -0.18 -0.04 0.93 0.22 1ddfA1 LEU 282 HD23 -0.60 -0.04 -0.01 -0.04 0.89 0.20 1ddfA1 LYS 283 H -0.07 0.49 -0.54 -0.55 8.42 7.75 1ddfA1 LYS 283 HA -0.04 -0.28 0.69 -0.75 4.32 3.93 1ddfA1 LYS 283 HB2 -0.05 0.19 0.14 -0.04 1.87 2.11 1ddfA1 LYS 283 HB3 -0.03 0.04 -0.00 -0.04 1.79 1.75 1ddfA1 LYS 283 HG2 -0.04 -0.03 0.09 -0.04 1.46 1.44 1ddfA1 LYS 283 HG3 -0.06 -0.14 -0.06 -0.04 1.46 1.17 1ddfA1 LYS 283 HD2 -0.05 -0.04 -0.09 -0.04 1.69 1.48 1ddfA1 LYS 283 HD3 -0.04 0.06 -0.03 -0.04 1.68 1.62 1ddfA1 LYS 283 HE2 -0.03 0.02 0.00 -0.04 2.99 2.94 1ddfA1 LYS 283 HE3 -0.03 0.01 -0.02 -0.04 2.99 2.91 1ddfA1 LYS 284 H -0.02 0.38 -0.06 -0.55 8.42 8.16 1ddfA1 LYS 284 HA -0.01 0.04 0.59 -0.75 4.32 4.19 1ddfA1 LYS 284 HB2 0.00 0.06 0.21 -0.04 1.87 2.10 1ddfA1 LYS 284 HB3 -0.00 -0.01 0.15 -0.04 1.79 1.89 1ddfA1 LYS 284 HG2 -0.01 -0.04 0.01 -0.04 1.46 1.38 1ddfA1 LYS 284 HG3 -0.01 0.06 0.02 -0.04 1.46 1.49 1ddfA1 LYS 284 HD2 0.00 -0.01 0.00 -0.04 1.69 1.64 1ddfA1 LYS 284 HD3 0.00 0.01 0.06 -0.04 1.68 1.71 1ddfA1 LYS 284 HE2 -0.00 -0.00 0.02 -0.04 2.99 2.96 1ddfA1 LYS 284 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.93 1ddfA1 ALA 285 H 0.01 0.18 -0.61 -0.55 8.40 7.43 1ddfA1 ALA 285 HA 0.01 0.18 0.72 -0.75 4.34 4.49 1ddfA1 ALA 285 HB3 0.06 0.05 0.02 -0.04 1.41 1.49 1ddfA1 ASN 286 H -0.00 0.20 -0.68 -0.55 8.53 7.50 1ddfA1 ASN 286 HA -0.01 0.01 0.25 -0.75 4.76 4.26 1ddfA1 ASN 286 HB2 -0.00 -0.02 -0.27 -0.04 2.88 2.55 1ddfA1 ASN 286 HB3 -0.00 0.11 0.25 -0.04 2.79 3.11 1ddfA1 ASN 286 HD21 -0.00 0.00 0.03 -0.04 7.03 7.02 1ddfA1 ASN 286 HD22 -0.00 -0.03 0.01 -0.04 7.74 7.68 1ddfA1 LEU 287 H -0.02 0.12 -0.09 -0.55 8.37 7.84 1ddfA1 LEU 287 HA -0.02 0.22 0.84 -0.75 4.35 4.63 1ddfA1 LEU 287 HB2 -0.05 0.03 0.21 -0.04 1.64 1.79 1ddfA1 LEU 287 HB3 -0.04 -0.20 0.09 -0.04 1.64 1.44 1ddfA1 LEU 287 HG -0.00 -0.05 -0.87 -0.04 1.64 0.68 1ddfA1 LEU 287 HD13 -0.01 -0.04 -0.04 -0.04 0.93 0.80 1ddfA1 LEU 287 HD23 -0.00 0.06 -0.03 -0.04 0.89 0.88 1ddfA1 CYS 288 H -0.04 0.33 0.22 -0.55 8.50 8.46 1ddfA1 CYS 288 HA -0.04 -0.01 0.30 -0.75 4.58 4.07 1ddfA1 CYS 288 HB2 -0.02 -0.01 -0.39 -0.04 2.97 2.50 1ddfA1 CYS 288 HB3 -0.02 0.07 0.21 -0.04 2.97 3.19 1ddfA1 THR 289 H -0.05 -0.16 -0.42 -0.55 8.28 7.10 1ddfA1 THR 289 HA -0.03 0.24 0.79 -0.75 4.39 4.63 1ddfA1 THR 289 HB -0.03 -0.09 -0.02 -0.04 4.32 4.14 1ddfA1 THR 289 HG23 -0.02 0.01 -0.01 -0.04 1.22 1.15 1ddfA1 LEU 290 H -0.07 0.09 0.06 -0.55 8.37 7.91 1ddfA1 LEU 290 HA -0.07 0.15 0.42 -0.75 4.35 4.10 1ddfA1 LEU 290 HB2 -0.19 0.00 0.08 -0.04 1.64 1.50 1ddfA1 LEU 290 HB3 -0.16 0.05 -0.01 -0.04 1.64 1.47 1ddfA1 LEU 290 HG -0.07 -0.04 0.08 -0.04 1.64 1.57 1ddfA1 LEU 290 HD13 -0.10 0.03 -0.11 -0.04 0.93 0.71 1ddfA1 LEU 290 HD23 -0.06 0.02 0.05 -0.04 0.89 0.86 1ddfA1 ALA 291 H -0.13 0.07 -0.16 -0.55 8.40 7.64 1ddfA1 ALA 291 HA -0.13 0.06 0.25 -0.75 4.34 3.76 1ddfA1 ALA 291 HB3 -0.12 0.01 -0.02 -0.04 1.41 1.23 1ddfA1 GLU 292 H -0.06 0.12 -1.03 -0.55 8.60 7.09 1ddfA1 GLU 292 HA -0.02 0.07 0.41 -0.75 4.29 3.99 1ddfA1 GLU 292 HB2 -0.03 0.05 0.00 -0.04 2.09 2.07 1ddfA1 GLU 292 HB3 -0.02 0.04 0.01 -0.04 1.99 1.98 1ddfA1 GLU 292 HG2 -0.01 -0.02 -0.03 -0.04 2.34 2.24 1ddfA1 GLU 292 HG3 -0.02 -0.03 -0.06 -0.04 2.34 2.19 1ddfA1 LYS 293 H -0.03 0.35 0.04 -0.55 8.42 8.23 1ddfA1 LYS 293 HA -0.01 0.06 0.37 -0.75 4.32 3.99 1ddfA1 LYS 293 HB2 -0.03 0.00 0.11 -0.04 1.87 1.92 1ddfA1 LYS 293 HB3 -0.01 0.02 0.05 -0.04 1.79 1.81 1ddfA1 LYS 293 HG2 -0.01 0.04 0.05 -0.04 1.46 1.49 1ddfA1 LYS 293 HG3 -0.02 -0.05 0.12 -0.04 1.46 1.46 1ddfA1 LYS 293 HD2 -0.04 0.20 0.03 -0.04 1.69 1.84 1ddfA1 LYS 293 HD3 -0.03 -0.05 -0.02 -0.04 1.68 1.53 1ddfA1 LYS 293 HE2 -0.03 -0.09 -0.06 -0.04 2.99 2.77 1ddfA1 LYS 293 HE3 -0.02 0.16 -0.00 -0.04 2.99 3.09 1ddfA1 ILE 294 H -0.03 0.46 -0.21 -0.55 8.25 7.93 1ddfA1 ILE 294 HA 0.01 0.02 0.38 -0.75 4.18 3.85 1ddfA1 ILE 294 HB 0.05 -0.07 -0.01 -0.04 1.89 1.82 1ddfA1 ILE 294 HG12 -0.04 0.05 -0.04 -0.04 1.49 1.42 1ddfA1 ILE 294 HG13 0.10 0.03 -0.31 -0.04 1.21 0.98 1ddfA1 ILE 294 HG23 -0.06 0.08 -0.06 -0.04 0.93 0.86 1ddfA1 ILE 294 HD13 -0.08 -0.03 -0.19 -0.04 0.88 0.54 1ddfA1 GLN 295 H 0.01 0.35 -0.56 -0.55 8.47 7.73 1ddfA1 GLN 295 HA 0.15 -0.09 0.36 -0.75 4.36 4.02 1ddfA1 GLN 295 HB2 0.01 0.20 0.22 -0.04 2.15 2.54 1ddfA1 GLN 295 HB3 0.01 0.19 0.16 -0.04 2.02 2.34 1ddfA1 GLN 295 HG2 0.02 0.00 -0.11 -0.04 2.40 2.27 1ddfA1 GLN 295 HG3 0.08 -0.10 0.07 -0.04 2.39 2.40 1ddfA1 GLN 295 HE21 0.01 -0.01 -0.04 -0.04 6.97 6.90 1ddfA1 GLN 295 HE22 -0.01 -0.00 -0.04 -0.04 7.69 7.60 1ddfA1 THR 296 H 0.01 0.48 -0.36 -0.55 8.28 7.86 1ddfA1 THR 296 HA 0.00 0.02 0.46 -0.75 4.39 4.12 1ddfA1 THR 296 HB 0.00 0.14 0.11 -0.04 4.32 4.53 1ddfA1 THR 296 HG23 0.00 -0.02 -0.03 -0.04 1.22 1.14 1ddfA1 ILE 297 H 0.00 0.36 -0.16 -0.55 8.25 7.91 1ddfA1 ILE 297 HA 0.02 0.06 0.38 -0.75 4.18 3.89 1ddfA1 ILE 297 HB 0.00 0.02 0.20 -0.04 1.89 2.07 1ddfA1 ILE 297 HG12 0.03 0.02 -0.01 -0.04 1.49 1.49 1ddfA1 ILE 297 HG13 0.01 0.24 0.07 -0.04 1.21 1.50 1ddfA1 ILE 297 HG23 0.15 -0.02 -0.11 -0.04 0.93 0.91 1ddfA1 ILE 297 HD13 0.04 0.01 -0.16 -0.04 0.88 0.74 1ddfA1 ILE 298 H -0.15 0.51 -0.03 -0.55 8.25 8.04 1ddfA1 ILE 298 HA -0.41 0.00 0.41 -0.75 4.18 3.43 1ddfA1 ILE 298 HB -0.36 0.12 0.09 -0.04 1.89 1.70 1ddfA1 ILE 298 HG12 -1.47 -0.07 0.00 -0.04 1.49 -0.08 1ddfA1 ILE 298 HG13 -1.25 -0.03 0.02 -0.04 1.21 -0.08 1ddfA1 ILE 298 HG23 -0.52 -0.02 -0.10 -0.04 0.93 0.26 1ddfA1 ILE 298 HD13 -0.27 0.01 -0.02 -0.04 0.88 0.57 1ddfA1 LEU 299 H -0.07 0.45 -0.32 -0.55 8.37 7.89 1ddfA1 LEU 299 HA -0.04 -0.06 0.33 -0.75 4.35 3.82 1ddfA1 LEU 299 HB2 -0.01 0.26 0.19 -0.04 1.64 2.04 1ddfA1 LEU 299 HB3 -0.01 0.10 0.03 -0.04 1.64 1.72 1ddfA1 LEU 299 HG -0.01 -0.07 0.09 -0.04 1.64 1.61 1ddfA1 LEU 299 HD13 0.01 -0.01 -0.00 -0.04 0.93 0.88 1ddfA1 LEU 299 HD23 -0.00 -0.00 -0.05 -0.04 0.89 0.79 1ddfA1 LYS 300 H -0.02 0.43 -0.60 -0.55 8.42 7.68 1ddfA1 LYS 300 HA 0.01 0.06 0.39 -0.75 4.32 4.03 1ddfA1 LYS 300 HB2 0.02 0.20 0.18 -0.04 1.87 2.23 1ddfA1 LYS 300 HB3 0.03 -0.07 -0.07 -0.04 1.79 1.64 1ddfA1 LYS 300 HG2 0.01 -0.04 -0.05 -0.04 1.46 1.34 1ddfA1 LYS 300 HG3 0.01 -0.02 -0.02 -0.04 1.46 1.40 1ddfA1 LYS 300 HD2 0.02 -0.00 -0.04 -0.04 1.69 1.63 1ddfA1 LYS 300 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.61 1ddfA1 LYS 300 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 1ddfA1 LYS 300 HE3 0.02 0.02 0.00 -0.04 2.99 2.99 1ddfA1 ASP 301 H 0.01 0.39 -0.06 -0.55 8.40 8.19 1ddfA1 ASP 301 HA 0.08 0.01 0.35 -0.75 4.63 4.32 1ddfA1 ASP 301 HB2 0.10 0.01 0.20 -0.04 2.71 2.98 1ddfA1 ASP 301 HB3 0.02 -0.03 0.10 -0.04 2.70 2.75 1ddfA1 ILE 302 H -0.03 0.43 -0.11 -0.55 8.25 7.99 1ddfA1 ILE 302 HA 0.01 0.05 0.43 -0.75 4.18 3.92 1ddfA1 ILE 302 HB -0.02 0.07 -0.02 -0.04 1.89 1.88 1ddfA1 ILE 302 HG12 -0.03 -0.01 -0.03 -0.04 1.49 1.38 1ddfA1 ILE 302 HG13 -0.07 0.15 0.02 -0.04 1.21 1.27 1ddfA1 ILE 302 HG23 -0.01 -0.02 0.01 -0.04 0.93 0.87 1ddfA1 ILE 302 HD13 -0.04 -0.03 -0.06 -0.04 0.88 0.72 1ddfA1 THR 303 H -0.01 0.29 -0.58 -0.55 8.28 7.43 1ddfA1 THR 303 HA -0.02 0.07 0.73 -0.75 4.39 4.42 1ddfA1 THR 303 HB -0.00 0.07 0.20 -0.04 4.32 4.54 1ddfA1 THR 303 HG23 -0.01 -0.04 0.10 -0.04 1.22 1.23 1ddfA1 SER 304 H 0.01 0.34 -0.73 -0.55 8.46 7.53 1ddfA1 SER 304 HA 0.03 0.03 0.63 -0.75 4.49 4.44 1ddfA1 SER 304 HB2 0.06 0.37 0.18 -0.04 3.95 4.52 1ddfA1 SER 304 HB3 0.12 -0.19 0.18 -0.04 3.93 3.99 1ddfA1 ASP 305 H -0.06 0.20 -0.66 -0.55 8.40 7.33 1ddfA1 ASP 305 HA -0.32 0.17 0.65 -0.75 4.63 4.38 1ddfA1 ASP 305 HB2 -0.21 0.01 0.04 -0.04 2.71 2.52 1ddfA1 ASP 305 HB3 -0.38 -0.00 0.15 -0.04 2.70 2.42 1ddfA1 SER 306 H -0.03 -0.03 -0.61 -0.55 8.46 7.25 1ddfA1 SER 306 HA -0.01 0.11 0.41 -0.75 4.49 4.25 1ddfA1 SER 306 HB2 -0.02 -0.08 -0.28 -0.04 3.95 3.53 1ddfA1 SER 306 HB3 0.01 0.01 -0.07 -0.04 3.93 3.84 1ddfA1 GLU 307 H 0.02 0.15 0.08 -0.55 8.60 8.29 1ddfA1 GLU 307 HA 0.04 0.22 0.81 -0.75 4.29 4.60 1ddfA1 GLU 307 HB2 0.02 0.03 0.14 -0.04 2.09 2.24 1ddfA1 GLU 307 HB3 0.03 0.01 0.17 -0.04 1.99 2.15 1ddfA1 GLU 307 HG2 0.02 0.03 -0.02 -0.04 2.34 2.33 1ddfA1 GLU 307 HG3 0.02 -0.01 0.03 -0.04 2.34 2.33 1ddfA1 ASN 308 H 0.10 -0.03 -0.41 -0.55 8.53 7.64 1ddfA1 ASN 308 HA 0.08 0.23 0.82 -0.75 4.76 5.14 1ddfA1 ASN 308 HB2 0.09 -0.08 0.01 -0.04 2.88 2.87 1ddfA1 ASN 308 HB3 0.23 0.09 0.13 -0.04 2.79 3.20 1ddfA1 ASN 308 HD21 0.11 -0.06 0.05 -0.04 7.03 7.09 1ddfA1 ASN 308 HD22 0.04 0.05 -0.00 -0.04 7.74 7.79 1ddfA1 SER 309 H 0.09 0.11 0.03 -0.55 8.46 8.15 1ddfA1 SER 309 HA -0.07 0.09 0.40 -0.75 4.49 4.15 1ddfA1 SER 309 HB2 0.03 0.12 -0.45 -0.04 3.95 3.61 1ddfA1 SER 309 HB3 -0.07 -0.03 0.13 -0.04 3.93 3.91 1ddfA1 ASN 310 H -0.14 0.19 0.01 -0.55 8.53 8.05 1ddfA1 ASN 310 HA -0.31 0.17 0.63 -0.75 4.76 4.49 1ddfA1 ASN 310 HB2 -0.06 -0.08 -0.19 -0.04 2.88 2.51 1ddfA1 ASN 310 HB3 -0.03 0.02 0.22 -0.04 2.79 2.96 1ddfA1 ASN 310 HD21 -0.13 -0.02 -0.09 -0.04 7.03 6.75 1ddfA1 ASN 310 HD22 -0.09 -0.01 -0.01 -0.04 7.74 7.59 1ddfA1 PHE 311 H -1.31 0.09 0.01 -0.55 8.34 6.58 1ddfA1 PHE 311 HA -0.06 0.24 0.94 -0.75 4.62 4.99 1ddfA1 PHE 311 HB2 -0.11 0.04 -0.04 -0.04 3.15 3.00 1ddfA1 PHE 311 HB3 -0.07 0.05 0.00 -0.04 3.06 2.99 1ddfA1 PHE 311 HD2 -0.03 0.08 -0.06 -0.04 7.28 7.23 1ddfA1 PHE 311 HE2 0.00 0.04 -0.13 -0.04 7.38 7.25 1ddfA1 PHE 311 HZ 0.01 0.06 -0.07 -0.04 7.32 7.28 1ddfA1 ARG 312 H -0.47 0.12 0.09 -0.55 8.46 7.64 1ddfA1 ARG 312 HA 0.03 0.16 0.57 -0.75 4.34 4.35 1ddfA1 ARG 312 HB2 0.12 0.51 0.05 -0.04 1.90 2.54 1ddfA1 ARG 312 HB3 -0.04 -0.05 0.06 -0.04 1.80 1.73 1ddfA1 ARG 312 HG2 0.05 -0.25 -0.07 -0.04 1.67 1.36 1ddfA1 ARG 312 HG3 0.08 0.12 -0.08 -0.04 1.67 1.75 1ddfA1 ARG 312 HD2 0.17 0.15 -0.23 -0.04 3.22 3.28 1ddfA1 ARG 312 HD3 0.14 -0.13 -0.50 -0.04 3.22 2.69 1ddfA1 ASN 313 H -0.07 0.52 -0.15 -0.55 8.53 8.28 1ddfA1 ASN 313 HA -0.08 0.10 0.69 -0.75 4.76 4.72 1ddfA1 ASN 313 HB2 -0.07 0.04 0.04 -0.04 2.88 2.85 1ddfA1 ASN 313 HB3 -0.07 0.01 -0.02 -0.04 2.79 2.67 1ddfA1 ASN 313 HD21 -0.06 -0.01 -0.03 -0.04 7.03 6.90 1ddfA1 ASN 313 HD22 -0.05 0.11 -0.15 -0.04 7.74 7.61 1ddfA1 GLU 314 H -0.04 0.19 0.11 -0.55 8.60 8.32 1ddfA1 GLU 314 HA -0.02 0.02 0.29 -0.75 4.29 3.83 1ddfA1 GLU 314 HB2 -0.03 0.21 0.27 -0.04 2.09 2.50 1ddfA1 GLU 314 HB3 -0.02 -0.02 0.16 -0.04 1.99 2.07 1ddfA1 GLU 314 HG2 -0.03 0.01 -0.07 -0.04 2.34 2.22 1ddfA1 GLU 314 HG3 -0.03 -0.08 -0.19 -0.04 2.34 1.99 1ddfA1 ILE 315 H -0.01 -0.00 -0.28 -0.55 8.25 7.40 1ddfA1 ILE 315 HA 0.04 0.18 0.63 -0.75 4.18 4.29 1ddfA1 ILE 315 HB 0.11 0.14 -0.11 -0.04 1.89 1.99 1ddfA1 ILE 315 HG12 0.08 -0.08 -0.42 -0.04 1.49 1.03 1ddfA1 ILE 315 HG13 0.11 0.02 -0.11 -0.04 1.21 1.19 1ddfA1 ILE 315 HG23 0.00 0.05 -0.52 -0.04 0.93 0.42 1ddfA1 ILE 315 HD13 0.21 -0.00 -0.04 -0.04 0.88 1.00 1ddfA1 GLN 316 H 0.01 0.12 -0.13 -0.55 8.47 7.92 1ddfA1 GLN 316 HA 0.01 0.10 0.39 -0.75 4.36 4.11 1ddfA1 GLN 316 HB2 0.03 0.30 0.09 -0.04 2.15 2.54 1ddfA1 GLN 316 HB3 0.05 -0.15 -0.10 -0.04 2.02 1.78 1ddfA1 GLN 316 HG2 0.03 0.03 0.00 -0.04 2.40 2.42 1ddfA1 GLN 316 HG3 0.04 -0.21 -0.01 -0.04 2.39 2.17 1ddfA1 GLN 316 HE21 0.02 0.01 0.03 -0.04 6.97 6.99 1ddfA1 GLN 316 HE22 0.01 0.01 0.01 -0.04 7.69 7.67 1ddfA1 SER 317 H 0.05 0.09 0.02 -0.55 8.46 8.07 1ddfA1 SER 317 HA -0.07 0.10 0.51 -0.75 4.49 4.27 1ddfA1 SER 317 HB2 -0.03 0.14 0.27 -0.04 3.95 4.29 1ddfA1 SER 317 HB3 0.01 -0.11 -0.31 -0.04 3.93 3.48 1ddfA1 LEU 318 H 0.09 0.06 0.07 -0.55 8.37 8.04 1ddfA1 LEU 318 HA 0.28 0.15 0.40 -0.75 4.35 4.42 1ddfA1 LEU 318 HB2 0.11 0.05 0.20 -0.04 1.64 1.96 1ddfA1 LEU 318 HB3 0.09 0.03 0.13 -0.04 1.64 1.86 1ddfA1 LEU 318 HG 0.10 -0.10 -0.18 -0.04 1.64 1.42 1ddfA1 LEU 318 HD13 0.06 0.05 -0.07 -0.04 0.93 0.93 1ddfA1 LEU 318 HD23 0.05 0.00 0.01 -0.04 0.89 0.91 1ddfA1 VAL 319 H 0.11 0.25 0.11 -0.55 8.24 8.16 1ddfA1 VAL 319 HA 0.10 0.05 0.59 -0.75 4.13 4.12 1ddfA1 VAL 319 HB 0.02 0.04 -0.11 -0.04 2.12 2.03 1ddfA1 VAL 319 HG13 -0.56 0.02 -0.00 -0.04 0.97 0.38 1ddfA1 VAL 319 HG23 -0.17 0.03 -0.24 -0.04 0.95 0.52 1ddfA1 LEU 320 H 0.07 0.15 -0.15 -0.55 8.37 7.89 1ddfA1 LEU 320 HA 0.07 0.02 0.34 -0.75 4.35 4.02 1ddfA1 LEU 320 HB2 0.05 0.28 0.23 -0.04 1.64 2.15 1ddfA1 LEU 320 HB3 0.04 -0.20 -0.24 -0.04 1.64 1.21 1ddfA1 LEU 320 HG 0.01 -0.02 -0.33 -0.04 1.64 1.26 1ddfA1 LEU 320 HD13 -0.01 0.01 -0.04 -0.04 0.93 0.84 1ddfA1 LEU 320 HD23 0.00 -0.00 -0.03 -0.04 0.89 0.82 1ddfA1 GLU 321 H 0.04 0.05 -0.03 -0.55 8.60 8.12 1ddfA1 GLU 321 HA -0.02 0.12 0.36 -0.75 4.29 3.99 1ddfA1 GLU 321 HB2 -0.01 0.04 0.07 -0.04 2.09 2.15 1ddfA1 GLU 321 HB3 0.02 -0.11 0.14 -0.04 1.99 2.00 1ddfA1 GLU 321 HG2 -0.20 -0.04 -0.08 -0.04 2.34 1.98 1ddfA1 GLU 321 HG3 -0.14 0.05 -0.14 -0.04 2.34 2.07 1ddfA1 HIS 322 H 0.08 0.01 -0.02 -0.55 8.41 7.94 1ddfA1 HIS 322 HA 0.02 0.07 0.42 -0.75 4.63 4.39 1ddfA1 HIS 322 HB2 -0.00 -0.11 0.12 -0.04 3.26 3.23 1ddfA1 HIS 322 HB3 -0.02 0.06 0.01 -0.04 3.20 3.21 1ddfA1 HIS 322 HD2 0.02 0.04 0.02 -0.04 6.97 7.01 1ddfA1 HIS 322 HE1 0.01 0.02 0.01 -0.04 7.75 7.74 1ddfA1 HIS 323 H 0.11 0.30 0.29 -0.55 8.41 8.56 1ddfA1 HIS 323 HA -0.06 0.03 0.36 -0.75 4.63 4.20 1ddfA1 HIS 323 HB2 -0.07 0.10 -0.75 -0.04 3.26 2.50 1ddfA1 HIS 323 HB3 -0.20 -0.02 -0.05 -0.04 3.20 2.88 1ddfA1 HIS 323 HD2 0.01 -0.04 -0.21 -0.04 6.97 6.68 1ddfA1 HIS 323 HE1 -0.03 0.01 0.01 -0.04 7.75 7.70 1ddfA1 HIS 324 H -0.79 -0.03 0.16 -0.55 8.41 7.21 1ddfA1 HIS 324 HA 0.10 0.26 0.99 -0.75 4.63 5.22 1ddfA1 HIS 324 HB2 0.07 0.02 0.01 -0.04 3.26 3.32 1ddfA1 HIS 324 HB3 0.10 0.06 0.01 -0.04 3.20 3.32 1ddfA1 HIS 324 HD2 0.22 0.06 -0.05 -0.04 6.97 7.15 1ddfA1 HIS 324 HE1 -0.14 0.02 0.09 -0.04 7.75 7.68 1ddfA1 HIS 325 H -0.38 -0.14 0.20 -0.55 8.41 7.55 1ddfA1 HIS 325 HA -0.01 0.17 0.54 -0.75 4.63 4.57 1ddfA1 HIS 325 HB2 0.10 0.12 -0.23 -0.04 3.26 3.21 1ddfA1 HIS 325 HB3 0.13 -0.09 0.00 -0.04 3.20 3.20 1ddfA1 HIS 325 HD2 0.02 0.06 0.07 -0.04 6.97 7.08 1ddfA1 HIS 325 HE1 0.01 -0.02 -0.03 -0.04 7.75 7.67 1ddfA1 HIS 326 H -0.06 -0.06 0.19 -0.55 8.41 7.94 1ddfA1 HIS 326 HA -0.16 0.06 0.40 -0.75 4.63 4.17 1ddfA1 HIS 326 HB2 -0.17 0.04 0.14 -0.04 3.26 3.22 1ddfA1 HIS 326 HB3 -0.73 -0.07 0.14 -0.04 3.20 2.50 1ddfA1 HIS 326 HD2 -0.37 0.00 0.04 -0.04 6.97 6.60 1ddfA1 HIS 326 HE1 -0.24 0.11 -0.09 -0.04 7.75 7.50 1ddfA1 HIS 327 H -1.07 0.10 0.11 -0.55 8.41 7.01 1ddfA1 HIS 327 HA -0.28 0.18 0.28 -0.75 4.63 4.06 1ddfA1 HIS 327 HB2 -0.21 0.02 0.10 -0.04 3.26 3.13 1ddfA1 HIS 327 HB3 -0.27 0.02 0.10 -0.04 3.20 3.01 1ddfA1 HIS 327 HD2 -0.14 0.04 0.04 -0.04 6.97 6.87 1ddfA1 HIS 327 HE1 -0.00 0.00 0.04 -0.04 7.75 7.74