============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. HIS 14 0.900 28.853 41.987 40.520 -99.200 -91.000 PHE 16 1.000 35.425 38.627 49.069 -99.200 -91.000 TYR 17 0.840 26.981 42.967 49.385 -99.200 -91.000 TYR 19 0.840 27.798 34.540 43.791 -99.200 -91.000 TYR 31 0.840 37.211 35.970 53.567 -99.200 -91.000 TYR 43 0.840 53.695 41.138 52.906 -99.200 -91.000 TRP 48 1.040 61.186 43.005 54.669 -99.200 -91.000 TRP6 48 1.020 60.005 41.502 53.265 -99.200 -91.000 PHE 53 1.000 64.853 47.437 56.652 -99.200 -91.000 TYR 56 0.840 60.089 48.493 56.665 -99.200 -91.000 HIS 78 0.900 33.059 49.384 36.899 -99.200 -91.000 TYR 79 0.840 36.303 47.304 39.686 -99.200 -91.000 TYR 85 0.840 35.934 42.137 26.953 -99.200 -91.000 TRP 93 1.040 35.852 40.413 33.865 -99.200 -91.000 TRP6 93 1.020 36.557 42.330 32.663 -99.200 -91.000 PHE 102 1.000 40.914 47.051 41.374 -99.200 -91.000 PHE 104 1.000 39.508 53.264 31.986 -99.200 -91.000 HIS 117 0.900 44.872 42.234 46.276 -99.200 -91.000 PHE 119 1.000 40.908 40.948 49.098 -99.200 -91.000 TYR 121 0.840 33.005 32.551 45.112 -99.200 -91.000 PHE 124 1.000 40.231 35.325 37.893 -99.200 -91.000 TYR 133 0.840 49.210 45.444 36.708 -99.200 -91.000 HIS 142 0.900 57.214 49.287 33.137 -99.200 -91.000 TYR 150 0.840 53.537 53.018 35.047 -99.200 -91.000 TYR 151 0.840 47.675 58.809 27.650 -99.200 -91.000 TYR 160 0.840 47.674 56.830 39.233 -99.200 -91.000 TYR 171 0.840 40.673 23.642 38.916 -99.200 -91.000 HIS 186 0.900 52.484 34.292 44.262 -99.200 -91.000 HIS 190 0.900 54.281 38.265 41.590 -99.200 -91.000 PHE 192 1.000 55.050 45.312 50.440 -99.200 -91.000 HIS 196 0.900 55.609 33.654 39.813 -99.200 -91.000 TYR 214 0.840 61.425 29.922 51.819 -99.200 -91.000 TYR 217 0.840 57.487 26.192 43.698 -99.200 -91.000 HIS 225 0.900 54.208 20.676 52.662 -99.200 -91.000 PHE 231 1.000 57.051 37.545 51.317 -99.200 -91.000 TYR 240 0.840 67.357 46.016 52.426 -99.200 -91.000 PHE 251 1.000 56.148 50.685 52.115 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ddfB1 MET 221 H 0.03 0.16 0.03 -0.55 8.47 8.14 2ddfB1 MET 221 HA -0.02 0.11 0.49 -0.75 4.52 4.34 2ddfB1 MET 221 HB2 0.02 0.01 0.07 -0.04 2.15 2.21 2ddfB1 MET 221 HB3 0.01 -0.03 -0.02 -0.04 2.03 1.94 2ddfB1 MET 221 HG2 -0.00 -0.00 0.00 -0.04 2.63 2.59 2ddfB1 MET 221 HG3 0.01 -0.01 -0.03 -0.04 2.56 2.49 2ddfB1 MET 221 HE3 0.01 -0.00 -0.01 -0.04 2.10 2.06 2ddfB1 LYS 222 H 0.05 0.06 -0.18 -0.55 8.42 7.80 2ddfB1 LYS 222 HA 0.08 0.01 0.05 -0.75 4.32 3.70 2ddfB1 ASN 223 H -0.01 0.45 0.08 -0.55 8.53 8.50 2ddfB1 ASN 223 HA -0.01 0.17 0.85 -0.75 4.76 5.01 2ddfB1 ASN 223 HB2 -0.69 0.05 0.09 -0.04 2.88 2.29 2ddfB1 ASN 223 HB3 -0.47 0.07 -0.24 -0.04 2.79 2.11 2ddfB1 ASN 223 HD21 -0.10 -0.18 0.04 -0.04 7.03 6.76 2ddfB1 ASN 223 HD22 -0.20 0.05 0.05 -0.04 7.74 7.60 2ddfB1 THR 224 H -0.01 0.42 0.13 -0.55 8.28 8.27 2ddfB1 THR 224 HA -0.17 0.24 0.90 -0.75 4.39 4.61 2ddfB1 THR 224 HB -0.06 0.10 -0.23 -0.04 4.32 4.09 2ddfB1 THR 224 HG23 -0.08 -0.04 -0.49 -0.04 1.22 0.58 2ddfB1 CYS 225 H -0.38 0.73 0.32 -0.55 8.50 8.63 2ddfB1 CYS 225 HA -0.42 0.14 0.88 -0.75 4.58 4.42 2ddfB1 CYS 225 HB2 -1.05 0.04 0.02 -0.04 2.97 1.94 2ddfB1 CYS 225 HB3 -0.21 0.01 0.15 -0.04 2.97 2.88 2ddfB1 LYS 226 H -0.09 0.23 0.17 -0.55 8.42 8.18 2ddfB1 LYS 226 HA -0.04 0.23 0.66 -0.75 4.32 4.41 2ddfB1 LYS 226 HB2 -0.02 -0.06 0.17 -0.04 1.87 1.92 2ddfB1 LYS 226 HB3 -0.02 -0.01 0.06 -0.04 1.79 1.78 2ddfB1 LYS 226 HG2 -0.04 0.03 0.02 -0.04 1.46 1.43 2ddfB1 LYS 226 HG3 -0.02 0.03 0.05 -0.04 1.46 1.48 2ddfB1 LYS 226 HD2 -0.02 -0.00 -0.06 -0.04 1.69 1.57 2ddfB1 LYS 226 HD3 -0.03 -0.02 -0.14 -0.04 1.68 1.45 2ddfB1 LYS 226 HE2 -0.03 -0.04 -0.07 -0.04 2.99 2.81 2ddfB1 LYS 226 HE3 -0.04 -0.03 -0.17 -0.04 2.99 2.72 2ddfB1 LEU 227 H -0.00 0.50 0.44 -0.55 8.37 8.76 2ddfB1 LEU 227 HA 0.03 0.38 1.05 -0.75 4.35 5.05 2ddfB1 LEU 227 HB2 0.05 -0.17 -0.03 -0.04 1.64 1.45 2ddfB1 LEU 227 HB3 0.08 0.05 -0.17 -0.04 1.64 1.56 2ddfB1 LEU 227 HG -0.00 0.01 -0.12 -0.04 1.64 1.49 2ddfB1 LEU 227 HD13 0.03 -0.02 -0.18 -0.04 0.93 0.71 2ddfB1 LEU 227 HD23 0.03 0.02 -0.29 -0.04 0.89 0.61 2ddfB1 LEU 228 H 0.05 0.77 0.41 -0.55 8.37 9.05 2ddfB1 LEU 228 HA 0.06 0.13 0.94 -0.75 4.35 4.73 2ddfB1 LEU 228 HB2 0.02 0.06 0.05 -0.04 1.64 1.74 2ddfB1 LEU 228 HB3 0.05 0.01 0.20 -0.04 1.64 1.87 2ddfB1 LEU 228 HG 0.11 -0.07 -0.38 -0.04 1.64 1.26 2ddfB1 LEU 228 HD13 0.06 0.03 -0.12 -0.04 0.93 0.86 2ddfB1 LEU 228 HD23 0.02 -0.01 -0.14 -0.04 0.89 0.72 2ddfB1 VAL 229 H 0.09 0.76 0.32 -0.55 8.24 8.86 2ddfB1 VAL 229 HA 0.22 0.21 1.02 -0.75 4.13 4.83 2ddfB1 VAL 229 HB 0.08 0.02 0.16 -0.04 2.12 2.34 2ddfB1 VAL 229 HG13 0.11 -0.02 -0.17 -0.04 0.97 0.85 2ddfB1 VAL 229 HG23 0.18 -0.00 -0.15 -0.04 0.95 0.94 2ddfB1 VAL 230 H 0.19 0.73 0.39 -0.55 8.24 9.00 2ddfB1 VAL 230 HA 0.13 0.26 1.10 -0.75 4.13 4.86 2ddfB1 VAL 230 HB 0.09 -0.04 0.10 -0.04 2.12 2.23 2ddfB1 VAL 230 HG13 0.30 -0.02 -0.18 -0.04 0.97 1.03 2ddfB1 VAL 230 HG23 0.25 0.01 -0.22 -0.04 0.95 0.95 2ddfB1 ALA 231 H 0.10 0.71 0.37 -0.55 8.40 9.03 2ddfB1 ALA 231 HA -0.01 0.25 1.09 -0.75 4.34 4.91 2ddfB1 ALA 231 HB3 0.11 -0.02 0.05 -0.04 1.41 1.51 2ddfB1 ASP 232 H 0.14 0.46 0.31 -0.55 8.40 8.76 2ddfB1 ASP 232 HA 0.18 0.17 0.64 -0.75 4.63 4.87 2ddfB1 ASP 232 HB2 0.17 0.02 0.17 -0.04 2.71 3.03 2ddfB1 ASP 232 HB3 0.21 0.07 0.05 -0.04 2.70 2.99 2ddfB1 HIS 233 H 0.28 0.19 0.12 -0.55 8.41 8.45 2ddfB1 HIS 233 HA 0.13 0.27 0.26 -0.75 4.63 4.53 2ddfB1 HIS 233 HB2 0.07 0.08 -0.19 -0.04 3.26 3.19 2ddfB1 HIS 233 HB3 0.04 0.10 -0.37 -0.04 3.20 2.93 2ddfB1 HIS 233 HD2 0.09 -0.00 -0.18 -0.04 6.97 6.83 2ddfB1 HIS 233 HE1 0.16 0.37 -0.27 -0.04 7.75 7.96 2ddfB1 ARG 234 H -0.42 0.06 -0.27 -0.55 8.46 7.28 2ddfB1 ARG 234 HA 0.05 0.15 0.49 -0.75 4.34 4.27 2ddfB1 ARG 234 HB2 0.07 -0.23 0.10 -0.04 1.90 1.80 2ddfB1 ARG 234 HB3 0.25 0.16 0.07 -0.04 1.80 2.24 2ddfB1 ARG 234 HG2 0.10 0.11 0.05 -0.04 1.67 1.88 2ddfB1 ARG 234 HG3 -0.60 -0.02 0.01 -0.04 1.67 1.02 2ddfB1 ARG 234 HD2 0.03 -0.17 -0.01 -0.04 3.22 3.03 2ddfB1 ARG 234 HD3 0.07 0.08 -0.05 -0.04 3.22 3.29 2ddfB1 PHE 235 H 0.25 0.09 -0.11 -0.55 8.34 8.01 2ddfB1 PHE 235 HA 0.05 0.04 0.29 -0.75 4.62 4.25 2ddfB1 PHE 235 HB2 0.11 -0.06 -0.08 -0.04 3.15 3.08 2ddfB1 PHE 235 HB3 0.09 0.08 0.02 -0.04 3.06 3.21 2ddfB1 PHE 235 HD2 0.08 0.04 -0.28 -0.04 7.28 7.09 2ddfB1 PHE 235 HE2 -0.06 0.05 -0.07 -0.04 7.38 7.26 2ddfB1 PHE 235 HZ -0.63 0.03 -0.09 -0.04 7.32 6.58 2ddfB1 TYR 236 H 0.32 0.62 -0.23 -0.55 8.29 8.45 2ddfB1 TYR 236 HA 0.04 -0.03 0.32 -0.75 4.56 4.14 2ddfB1 TYR 236 HB2 0.10 -0.02 -0.14 -0.04 3.06 2.96 2ddfB1 TYR 236 HB3 0.05 0.17 0.01 -0.04 2.98 3.16 2ddfB1 TYR 236 HD2 0.02 0.07 -0.13 -0.04 7.15 7.07 2ddfB1 TYR 236 HE2 -0.00 -0.03 -0.30 -0.04 6.85 6.47 2ddfB1 ARG 237 H -0.04 0.58 -0.21 -0.55 8.46 8.24 2ddfB1 ARG 237 HA -0.40 -0.02 0.47 -0.75 4.34 3.63 2ddfB1 TYR 238 H -0.34 0.65 0.06 -0.55 8.29 8.11 2ddfB1 TYR 238 HA -0.31 0.15 0.46 -0.75 4.56 4.11 2ddfB1 TYR 238 HB2 -0.90 0.00 0.02 -0.04 3.06 2.15 2ddfB1 TYR 238 HB3 -0.80 -0.02 0.07 -0.04 2.98 2.19 2ddfB1 TYR 238 HD2 -0.08 0.04 0.04 -0.04 7.15 7.11 2ddfB1 TYR 238 HE2 0.02 -0.01 0.01 -0.04 6.85 6.83 2ddfB1 MET 239 H -0.48 0.47 -0.03 -0.55 8.47 7.89 2ddfB1 MET 239 HA -0.47 0.21 0.98 -0.75 4.52 4.48 2ddfB1 MET 239 HB2 -1.62 0.13 0.08 -0.04 2.15 0.71 2ddfB1 MET 239 HB3 -1.19 -0.03 -0.01 -0.04 2.03 0.76 2ddfB1 MET 239 HG2 -0.71 -0.07 -0.21 -0.04 2.63 1.60 2ddfB1 MET 239 HG3 -1.00 -0.06 -0.05 -0.04 2.56 1.41 2ddfB1 MET 239 HE3 -0.45 -0.00 0.02 -0.04 2.10 1.63 2ddfB1 GLY 240 H -0.38 0.32 -0.05 -0.55 8.43 7.78 2ddfB1 GLY 240 HA2 -0.17 0.13 0.42 -0.51 4.01 3.87 2ddfB1 GLY 240 HA3 -0.17 -0.03 0.35 -0.51 4.01 3.65 2ddfB1 ARG 241 H -0.27 0.15 -0.50 -0.55 8.46 7.30 2ddfB1 ARG 241 HA -0.20 0.13 0.25 -0.75 4.34 3.77 2ddfB1 GLY 242 H -0.50 0.42 -0.12 -0.55 8.43 7.69 2ddfB1 GLY 242 HA2 -1.15 -0.02 0.11 -0.51 4.01 2.44 2ddfB1 GLY 242 HA3 -0.36 0.03 0.45 -0.51 4.01 3.62 2ddfB1 GLU 243 H -0.40 0.58 -0.23 -0.55 8.60 8.00 2ddfB1 GLU 243 HA 0.00 0.16 0.93 -0.75 4.29 4.63 2ddfB1 GLU 243 HB2 -0.07 0.06 0.08 -0.04 2.09 2.12 2ddfB1 GLU 243 HB3 -0.01 -0.21 0.04 -0.04 1.99 1.77 2ddfB1 GLU 243 HG2 -0.04 -0.02 -0.03 -0.04 2.34 2.22 2ddfB1 GLU 243 HG3 -0.11 0.29 -0.41 -0.04 2.34 2.06 2ddfB1 GLU 244 H 0.15 0.22 0.13 -0.55 8.60 8.56 2ddfB1 GLU 244 HA 0.22 0.08 0.42 -0.75 4.29 4.27 2ddfB1 GLU 244 HB2 0.12 0.06 0.15 -0.04 2.09 2.38 2ddfB1 GLU 244 HB3 0.07 -0.02 0.13 -0.04 1.99 2.13 2ddfB1 GLU 244 HG2 0.06 0.00 -0.06 -0.04 2.34 2.30 2ddfB1 GLU 244 HG3 0.07 -0.00 0.04 -0.04 2.34 2.41 2ddfB1 SER 245 H 0.05 0.12 -0.03 -0.55 8.46 8.05 2ddfB1 SER 245 HA 0.04 0.09 0.29 -0.75 4.49 4.16 2ddfB1 SER 245 HB2 0.02 0.06 -0.00 -0.04 3.95 3.99 2ddfB1 SER 245 HB3 0.03 0.04 0.09 -0.04 3.93 4.04 2ddfB1 THR 246 H 0.02 0.10 -0.23 -0.55 8.28 7.61 2ddfB1 THR 246 HA 0.03 0.05 0.36 -0.75 4.39 4.07 2ddfB1 THR 246 HB -0.05 0.31 0.09 -0.04 4.32 4.63 2ddfB1 THR 246 HG23 -0.03 0.00 -0.14 -0.04 1.22 1.02 2ddfB1 THR 247 H 0.04 0.52 -0.08 -0.55 8.28 8.21 2ddfB1 THR 247 HA 0.12 0.02 0.42 -0.75 4.39 4.19 2ddfB1 THR 247 HB 0.19 0.09 0.11 -0.04 4.32 4.67 2ddfB1 THR 247 HG23 0.34 -0.03 -0.16 -0.04 1.22 1.33 2ddfB1 THR 248 H 0.09 0.64 -0.12 -0.55 8.28 8.35 2ddfB1 THR 248 HA 0.06 -0.02 0.37 -0.75 4.39 4.05 2ddfB1 THR 248 HB 0.05 0.08 0.13 -0.04 4.32 4.54 2ddfB1 THR 248 HG23 0.03 -0.02 -0.08 -0.04 1.22 1.11 2ddfB1 ASN 249 H 0.07 0.64 -0.13 -0.55 8.53 8.56 2ddfB1 ASN 249 HA 0.03 -0.01 0.35 -0.75 4.76 4.37 2ddfB1 ASN 249 HB2 0.05 0.10 0.15 -0.04 2.88 3.14 2ddfB1 ASN 249 HB3 0.03 -0.05 0.01 -0.04 2.79 2.74 2ddfB1 ASN 249 HD21 0.02 -0.07 -0.06 -0.04 7.03 6.88 2ddfB1 ASN 249 HD22 0.02 -0.03 -0.08 -0.04 7.74 7.62 2ddfB1 TYR 250 H 0.18 0.55 -0.15 -0.55 8.29 8.32 2ddfB1 TYR 250 HA 0.02 -0.00 0.40 -0.75 4.56 4.23 2ddfB1 TYR 250 HB2 0.03 0.09 0.11 -0.04 3.06 3.24 2ddfB1 TYR 250 HB3 0.12 0.10 0.11 -0.04 2.98 3.27 2ddfB1 TYR 250 HD2 0.05 0.03 -0.19 -0.04 7.15 7.00 2ddfB1 TYR 250 HE2 0.12 -0.01 -0.04 -0.04 6.85 6.88 2ddfB1 LEU 251 H 0.15 0.46 -0.24 -0.55 8.37 8.19 2ddfB1 LEU 251 HA -0.11 -0.01 0.33 -0.75 4.35 3.80 2ddfB1 LEU 251 HB2 -0.04 0.12 0.09 -0.04 1.64 1.76 2ddfB1 LEU 251 HB3 -0.22 -0.05 -0.04 -0.04 1.64 1.29 2ddfB1 LEU 251 HG 0.04 0.17 0.02 -0.04 1.64 1.83 2ddfB1 LEU 251 HD13 -0.16 -0.03 -0.15 -0.04 0.93 0.55 2ddfB1 LEU 251 HD23 -1.13 -0.02 -0.09 -0.04 0.89 -0.39 2ddfB1 ILE 252 H 0.00 0.70 -0.01 -0.55 8.25 8.40 2ddfB1 ILE 252 HA -0.01 -0.00 0.46 -0.75 4.18 3.87 2ddfB1 ILE 252 HB 0.00 0.07 0.14 -0.04 1.89 2.05 2ddfB1 ILE 252 HG12 0.00 -0.03 0.01 -0.04 1.49 1.44 2ddfB1 ILE 252 HG13 0.01 0.10 0.04 -0.04 1.21 1.32 2ddfB1 ILE 252 HG23 -0.00 -0.01 -0.13 -0.04 0.93 0.74 2ddfB1 ILE 252 HD13 0.01 -0.02 -0.08 -0.04 0.88 0.75 2ddfB1 GLU 253 H -0.04 0.64 -0.12 -0.55 8.60 8.53 2ddfB1 GLU 253 HA -0.04 0.02 0.41 -0.75 4.29 3.93 2ddfB1 GLU 253 HB2 -0.12 0.10 0.13 -0.04 2.09 2.17 2ddfB1 GLU 253 HB3 -0.08 -0.06 0.00 -0.04 1.99 1.81 2ddfB1 GLU 253 HG2 -0.03 -0.04 0.01 -0.04 2.34 2.23 2ddfB1 GLU 253 HG3 -0.03 0.15 0.07 -0.04 2.34 2.49 2ddfB1 LEU 254 H -0.14 0.64 -0.08 -0.55 8.37 8.25 2ddfB1 LEU 254 HA -0.09 -0.01 0.43 -0.75 4.35 3.93 2ddfB1 LEU 254 HB2 -0.25 0.05 0.08 -0.04 1.64 1.48 2ddfB1 LEU 254 HB3 -0.09 0.05 0.12 -0.04 1.64 1.67 2ddfB1 LEU 254 HG 0.04 -0.05 -0.03 -0.04 1.64 1.56 2ddfB1 LEU 254 HD13 0.23 -0.00 -0.16 -0.04 0.93 0.96 2ddfB1 LEU 254 HD23 0.15 -0.00 -0.31 -0.04 0.89 0.69 2ddfB1 ILE 255 H -0.04 0.67 -0.10 -0.55 8.25 8.23 2ddfB1 ILE 255 HA 0.03 -0.01 0.30 -0.75 4.18 3.74 2ddfB1 ILE 255 HB -0.00 0.12 0.12 -0.04 1.89 2.08 2ddfB1 ILE 255 HG12 -0.02 0.12 0.05 -0.04 1.49 1.60 2ddfB1 ILE 255 HG13 0.04 -0.05 -0.06 -0.04 1.21 1.10 2ddfB1 ILE 255 HG23 0.01 -0.02 -0.16 -0.04 0.93 0.71 2ddfB1 ILE 255 HD13 0.13 -0.01 -0.12 -0.04 0.88 0.83 2ddfB1 ASP 256 H -0.01 0.50 -0.28 -0.55 8.40 8.06 2ddfB1 ASP 256 HA 0.01 0.03 0.39 -0.75 4.63 4.30 2ddfB1 ASP 256 HB2 -0.01 0.02 0.11 -0.04 2.71 2.79 2ddfB1 ASP 256 HB3 -0.01 0.10 0.17 -0.04 2.70 2.91 2ddfB1 ARG 257 H -0.01 0.56 -0.09 -0.55 8.46 8.37 2ddfB1 ARG 257 HA 0.01 0.03 0.55 -0.75 4.34 4.18 2ddfB1 ARG 257 HB2 -0.00 0.09 0.15 -0.04 1.90 2.09 2ddfB1 ARG 257 HB3 0.01 -0.05 0.00 -0.04 1.80 1.72 2ddfB1 ARG 257 HG2 -0.01 -0.04 0.02 -0.04 1.67 1.60 2ddfB1 ARG 257 HG3 -0.03 0.19 0.07 -0.04 1.67 1.87 2ddfB1 ARG 257 HD2 -0.02 -0.02 -0.02 -0.04 3.22 3.12 2ddfB1 ARG 257 HD3 -0.03 -0.04 -0.03 -0.04 3.22 3.08 2ddfB1 VAL 258 H 0.04 0.59 -0.07 -0.55 8.24 8.25 2ddfB1 VAL 258 HA 0.12 0.03 0.46 -0.75 4.13 3.99 2ddfB1 VAL 258 HB 0.07 0.06 0.08 -0.04 2.12 2.28 2ddfB1 VAL 258 HG13 0.18 -0.02 -0.15 -0.04 0.97 0.95 2ddfB1 VAL 258 HG23 0.09 0.05 -0.00 -0.04 0.95 1.04 2ddfB1 ASP 259 H 0.06 0.67 -0.15 -0.55 8.40 8.43 2ddfB1 ASP 259 HA 0.11 -0.07 0.39 -0.75 4.63 4.30 2ddfB1 ASP 259 HB2 0.02 0.05 0.14 -0.04 2.71 2.87 2ddfB1 ASP 259 HB3 0.03 0.16 0.21 -0.04 2.70 3.07 2ddfB1 ASP 260 H 0.06 0.40 -0.28 -0.55 8.40 8.03 2ddfB1 ASP 260 HA 0.05 -0.02 0.34 -0.75 4.63 4.25 2ddfB1 ASP 260 HB2 0.03 0.21 0.17 -0.04 2.71 3.08 2ddfB1 ASP 260 HB3 0.02 -0.05 -0.01 -0.04 2.70 2.62 2ddfB1 ILE 261 H 0.09 0.36 -0.22 -0.55 8.25 7.93 2ddfB1 ILE 261 HA 0.01 0.04 0.50 -0.75 4.18 3.97 2ddfB1 ILE 261 HB 0.11 0.15 0.18 -0.04 1.89 2.29 2ddfB1 ILE 261 HG12 -0.02 0.06 0.09 -0.04 1.49 1.58 2ddfB1 ILE 261 HG13 0.03 0.08 0.10 -0.04 1.21 1.38 2ddfB1 ILE 261 HG23 -0.13 0.02 -0.17 -0.04 0.93 0.60 2ddfB1 ILE 261 HD13 -0.00 -0.04 -0.02 -0.04 0.88 0.77 2ddfB1 TYR 262 H 0.36 0.41 -0.06 -0.55 8.29 8.45 2ddfB1 TYR 262 HA 0.24 -0.04 0.41 -0.75 4.56 4.41 2ddfB1 TYR 262 HB2 0.08 -0.01 0.25 -0.04 3.06 3.35 2ddfB1 TYR 262 HB3 0.16 0.18 0.14 -0.04 2.98 3.41 2ddfB1 TYR 262 HD2 -0.02 0.16 -0.05 -0.04 7.15 7.19 2ddfB1 TYR 262 HE2 -0.49 -0.02 -0.09 -0.04 6.85 6.20 2ddfB1 ARG 263 H 0.17 0.70 0.01 -0.55 8.46 8.79 2ddfB1 ARG 263 HA 0.17 0.11 0.21 -0.75 4.34 4.07 2ddfB1 ARG 263 HB2 0.06 0.04 0.06 -0.04 1.90 2.02 2ddfB1 ARG 263 HB3 0.05 -0.10 -0.01 -0.04 1.80 1.69 2ddfB1 ARG 263 HG2 0.11 0.18 0.02 -0.04 1.67 1.94 2ddfB1 ARG 263 HG3 0.05 -0.09 -0.10 -0.04 1.67 1.49 2ddfB1 ARG 263 HD2 0.03 -0.00 -0.18 -0.04 3.22 3.02 2ddfB1 ARG 263 HD3 0.11 0.05 -0.77 -0.04 3.22 2.57 2ddfB1 ASN 264 H 0.03 0.44 -0.30 -0.55 8.53 8.15 2ddfB1 ASN 264 HA -0.02 0.00 0.51 -0.75 4.76 4.49 2ddfB1 ASN 264 HB2 -0.02 0.19 0.13 -0.04 2.88 3.14 2ddfB1 ASN 264 HB3 -0.04 -0.11 0.13 -0.04 2.79 2.74 2ddfB1 ASN 264 HD21 0.00 -0.13 0.02 -0.04 7.03 6.88 2ddfB1 ASN 264 HD22 0.00 0.15 0.02 -0.04 7.74 7.86 2ddfB1 THR 265 H -0.13 0.51 -0.43 -0.55 8.28 7.67 2ddfB1 THR 265 HA -0.32 -0.00 0.62 -0.75 4.39 3.92 2ddfB1 THR 265 HB -0.99 0.16 0.18 -0.04 4.32 3.64 2ddfB1 THR 265 HG23 -1.42 -0.06 -0.20 -0.04 1.22 -0.50 2ddfB1 ALA 266 H -0.29 0.17 0.15 -0.55 8.40 7.88 2ddfB1 ALA 266 HA -0.13 0.28 0.59 -0.75 4.34 4.33 2ddfB1 ALA 266 HB3 -0.04 -0.05 -0.05 -0.04 1.41 1.23 2ddfB1 TRP 267 H 0.10 0.70 0.24 -0.55 7.97 8.46 2ddfB1 TRP 267 HA 0.07 0.03 0.23 -0.75 4.62 4.19 2ddfB1 TRP 267 HB2 0.61 0.02 0.10 -0.04 3.23 3.92 2ddfB1 TRP 267 HB3 0.29 0.00 0.12 -0.04 3.23 3.60 2ddfB1 TRP 267 HD1 0.15 0.07 0.05 -0.04 7.22 7.46 2ddfB1 TRP 267 HE1 0.19 0.01 0.03 -0.04 10.20 10.39 2ddfB1 TRP 267 HE3 -0.06 -0.07 0.03 -0.04 7.59 7.46 2ddfB1 TRP 267 HZ2 -0.06 0.08 -0.01 -0.04 7.44 7.41 2ddfB1 TRP 267 HZ3 -0.70 -0.10 -0.16 -0.04 7.13 6.13 2ddfB1 TRP 267 HH2 -1.33 -0.03 -0.08 -0.04 7.19 5.71 2ddfB1 ASP 268 H 0.22 -0.01 -0.34 -0.55 8.40 7.72 2ddfB1 ASP 268 HA -0.13 0.27 0.81 -0.75 4.63 4.82 2ddfB1 ASP 268 HB2 -0.21 0.05 0.14 -0.04 2.71 2.66 2ddfB1 ASP 268 HB3 -0.30 0.07 -0.01 -0.04 2.70 2.42 2ddfB1 ASN 269 H -0.00 0.56 -0.26 -0.55 8.53 8.28 2ddfB1 ASN 269 HA -0.03 0.09 0.31 -0.75 4.76 4.38 2ddfB1 ASN 269 HB2 -0.02 0.12 0.04 -0.04 2.88 2.98 2ddfB1 ASN 269 HB3 -0.02 -0.02 0.21 -0.04 2.79 2.91 2ddfB1 ASN 269 HD21 -0.03 -0.04 -0.08 -0.04 7.03 6.84 2ddfB1 ASN 269 HD22 -0.03 0.03 -0.14 -0.04 7.74 7.56 2ddfB1 ALA 270 H 0.05 -0.16 -0.54 -0.55 8.40 7.20 2ddfB1 ALA 270 HA 0.02 0.24 0.73 -0.75 4.34 4.58 2ddfB1 ALA 270 HB3 0.04 0.01 0.03 -0.04 1.41 1.45 2ddfB1 GLY 271 H 0.12 0.14 0.08 -0.55 8.43 8.22 2ddfB1 GLY 271 HA2 0.07 0.28 0.81 -0.51 4.01 4.65 2ddfB1 GLY 271 HA3 0.09 0.05 0.28 -0.51 4.01 3.92 2ddfB1 PHE 272 H 0.28 -0.08 -0.10 -0.55 8.34 7.89 2ddfB1 PHE 272 HA 0.23 0.24 0.72 -0.75 4.62 5.05 2ddfB1 PHE 272 HB2 0.20 -0.02 0.11 -0.04 3.15 3.40 2ddfB1 PHE 272 HB3 0.26 -0.24 0.21 -0.04 3.06 3.25 2ddfB1 PHE 272 HD2 0.40 -0.09 0.04 -0.04 7.28 7.58 2ddfB1 PHE 272 HE2 -0.07 0.01 -0.02 -0.04 7.38 7.26 2ddfB1 PHE 272 HZ -0.12 0.04 -0.08 -0.04 7.32 7.13 2ddfB1 LYS 273 H 0.06 0.49 -0.05 -0.55 8.42 8.37 2ddfB1 LYS 273 HA 0.15 0.28 0.87 -0.75 4.32 4.86 2ddfB1 LYS 273 HB2 -0.02 0.19 -0.03 -0.04 1.87 1.97 2ddfB1 LYS 273 HB3 -0.02 -0.17 -0.40 -0.04 1.79 1.16 2ddfB1 LYS 273 HG2 0.03 0.02 -0.11 -0.04 1.46 1.35 2ddfB1 LYS 273 HG3 0.01 0.05 -0.09 -0.04 1.46 1.38 2ddfB1 LYS 273 HD2 0.01 -0.05 -0.10 -0.04 1.69 1.51 2ddfB1 LYS 273 HD3 0.00 -0.05 -0.04 -0.04 1.68 1.56 2ddfB1 LYS 273 HE2 -0.02 -0.04 -0.02 -0.04 2.99 2.87 2ddfB1 LYS 273 HE3 -0.06 0.07 -0.36 -0.04 2.99 2.60 2ddfB1 GLY 274 H 0.08 0.66 0.29 -0.55 8.43 8.92 2ddfB1 GLY 274 HA2 0.03 0.00 0.38 -0.51 4.01 3.91 2ddfB1 GLY 274 HA3 -0.05 0.04 0.59 -0.51 4.01 4.08 2ddfB1 TYR 275 H 0.47 0.10 -0.11 -0.55 8.29 8.20 2ddfB1 TYR 275 HA 0.14 0.36 0.96 -0.75 4.56 5.27 2ddfB1 TYR 275 HB2 0.63 -0.03 0.03 -0.04 3.06 3.65 2ddfB1 TYR 275 HB3 0.38 -0.01 -0.05 -0.04 2.98 3.26 2ddfB1 TYR 275 HD2 0.23 -0.02 -0.18 -0.04 7.15 7.14 2ddfB1 TYR 275 HE2 -0.50 0.05 -0.05 -0.04 6.85 6.30 2ddfB1 GLY 276 H 0.15 0.58 0.30 -0.55 8.43 8.92 2ddfB1 GLY 276 HA2 0.15 0.04 0.51 -0.51 4.01 4.20 2ddfB1 GLY 276 HA3 0.11 0.00 0.25 -0.51 4.01 3.87 2ddfB1 ILE 277 H -0.02 0.22 0.20 -0.55 8.25 8.11 2ddfB1 ILE 277 HA -0.08 0.29 1.00 -0.75 4.18 4.64 2ddfB1 ILE 277 HB -0.05 -0.01 -0.01 -0.04 1.89 1.77 2ddfB1 ILE 277 HG12 -0.09 -0.07 0.01 -0.04 1.49 1.30 2ddfB1 ILE 277 HG13 -0.04 0.00 -0.25 -0.04 1.21 0.89 2ddfB1 ILE 277 HG23 -0.17 0.00 -0.23 -0.04 0.93 0.49 2ddfB1 ILE 277 HD13 -0.12 -0.01 -0.14 -0.04 0.88 0.58 2ddfB1 GLN 278 H -0.04 0.47 0.17 -0.55 8.47 8.52 2ddfB1 GLN 278 HA -0.01 0.05 0.64 -0.75 4.36 4.28 2ddfB1 GLN 278 HB2 -0.03 0.06 -0.39 -0.04 2.15 1.75 2ddfB1 GLN 278 HB3 -0.03 -0.02 -0.13 -0.04 2.02 1.80 2ddfB1 GLN 278 HG2 -0.01 0.16 -0.16 -0.04 2.40 2.35 2ddfB1 GLN 278 HG3 -0.01 -0.05 0.05 -0.04 2.39 2.34 2ddfB1 GLN 278 HE21 -0.01 0.36 -0.01 -0.04 6.97 7.26 2ddfB1 GLN 278 HE22 -0.01 0.00 -0.07 -0.04 7.69 7.57 2ddfB1 ILE 279 H 0.00 0.13 0.10 -0.55 8.25 7.93 2ddfB1 ILE 279 HA 0.02 0.05 0.63 -0.75 4.18 4.12 2ddfB1 ILE 279 HB 0.01 0.01 0.08 -0.04 1.89 1.95 2ddfB1 ILE 279 HG12 0.03 0.01 -0.04 -0.04 1.49 1.45 2ddfB1 ILE 279 HG13 0.01 -0.03 0.02 -0.04 1.21 1.17 2ddfB1 ILE 279 HG23 0.03 0.01 -0.29 -0.04 0.93 0.63 2ddfB1 ILE 279 HD13 -0.00 0.02 -0.12 -0.04 0.88 0.74 2ddfB1 GLU 280 H 0.02 0.71 0.47 -0.55 8.60 9.25 2ddfB1 GLU 280 HA 0.00 0.18 0.90 -0.75 4.29 4.61 2ddfB1 GLU 280 HB2 -0.00 -0.04 0.05 -0.04 2.09 2.06 2ddfB1 GLU 280 HB3 0.01 0.06 0.03 -0.04 1.99 2.05 2ddfB1 GLU 280 HG2 0.00 -0.03 -0.23 -0.04 2.34 2.04 2ddfB1 GLU 280 HG3 -0.00 0.00 0.05 -0.04 2.34 2.35 2ddfB1 GLN 281 H 0.03 0.37 0.37 -0.55 8.47 8.68 2ddfB1 GLN 281 HA 0.02 0.13 0.68 -0.75 4.36 4.44 2ddfB1 GLN 281 HB2 0.02 0.07 -0.14 -0.04 2.15 2.06 2ddfB1 GLN 281 HB3 0.03 -0.07 0.04 -0.04 2.02 1.98 2ddfB1 GLN 281 HG2 0.03 0.04 -0.13 -0.04 2.40 2.30 2ddfB1 GLN 281 HG3 0.02 0.04 0.06 -0.04 2.39 2.47 2ddfB1 GLN 281 HE21 0.01 -0.00 -0.05 -0.04 6.97 6.88 2ddfB1 GLN 281 HE22 0.01 0.04 -0.06 -0.04 7.69 7.63 2ddfB1 ILE 282 H 0.03 0.22 0.14 -0.55 8.25 8.09 2ddfB1 ILE 282 HA 0.06 0.32 1.03 -0.75 4.18 4.83 2ddfB1 ILE 282 HB 0.03 -0.02 0.10 -0.04 1.89 1.96 2ddfB1 ILE 282 HG12 0.03 0.03 -0.06 -0.04 1.49 1.44 2ddfB1 ILE 282 HG13 0.03 -0.05 -0.25 -0.04 1.21 0.90 2ddfB1 ILE 282 HG23 0.04 -0.02 -0.20 -0.04 0.93 0.71 2ddfB1 ILE 282 HD13 0.02 0.00 -0.05 -0.04 0.88 0.81 2ddfB1 ARG 283 H 0.08 0.79 0.35 -0.55 8.46 9.13 2ddfB1 ARG 283 HA 0.05 0.17 0.95 -0.75 4.34 4.75 2ddfB1 ILE 284 H 0.03 0.26 0.10 -0.55 8.25 8.08 2ddfB1 ILE 284 HA 0.07 0.17 0.95 -0.75 4.18 4.62 2ddfB1 ILE 284 HB -0.02 -0.01 0.09 -0.04 1.89 1.91 2ddfB1 ILE 284 HG12 0.10 0.02 -0.19 -0.04 1.49 1.38 2ddfB1 ILE 284 HG13 0.05 -0.04 -0.27 -0.04 1.21 0.92 2ddfB1 ILE 284 HG23 0.02 -0.01 -0.20 -0.04 0.93 0.70 2ddfB1 ILE 284 HD13 0.10 0.00 -0.02 -0.04 0.88 0.91 2ddfB1 LEU 285 H 0.05 0.65 0.16 -0.55 8.37 8.69 2ddfB1 LEU 285 HA -0.04 0.10 0.79 -0.75 4.35 4.45 2ddfB1 LEU 285 HB2 0.10 -0.16 0.21 -0.04 1.64 1.74 2ddfB1 LEU 285 HB3 0.03 0.09 0.06 -0.04 1.64 1.77 2ddfB1 LEU 285 HG 0.13 0.10 -0.10 -0.04 1.64 1.74 2ddfB1 LEU 285 HD13 0.17 -0.03 -0.05 -0.04 0.93 0.99 2ddfB1 LEU 285 HD23 0.08 0.02 -0.18 -0.04 0.89 0.78 2ddfB1 LYS 286 H -0.18 0.18 0.08 -0.55 8.42 7.95 2ddfB1 LYS 286 HA -0.89 0.06 0.18 -0.75 4.32 2.91 2ddfB1 LYS 286 HB2 -0.21 0.01 0.07 -0.04 1.87 1.70 2ddfB1 LYS 286 HB3 -0.29 0.04 -0.00 -0.04 1.79 1.50 2ddfB1 LYS 286 HG2 -1.39 -0.02 -0.15 -0.04 1.46 -0.14 2ddfB1 LYS 286 HG3 -0.42 0.04 -0.12 -0.04 1.46 0.91 2ddfB1 LYS 286 HD2 -0.08 0.03 -0.02 -0.04 1.69 1.58 2ddfB1 LYS 286 HD3 -0.07 -0.06 -0.04 -0.04 1.68 1.47 2ddfB1 LYS 286 HE2 -0.04 -0.01 0.01 -0.04 2.99 2.91 2ddfB1 LYS 286 HE3 -0.10 0.04 0.02 -0.04 2.99 2.91 2ddfB1 SER 287 H -0.08 0.09 -0.06 -0.55 8.46 7.86 2ddfB1 SER 287 HA -0.00 0.21 0.78 -0.75 4.49 4.73 2ddfB1 SER 287 HB2 -0.06 0.07 0.09 -0.04 3.95 4.01 2ddfB1 SER 287 HB3 -0.03 0.00 -0.08 -0.04 3.93 3.78 2ddfB1 PRO 288 HA -0.41 0.25 0.52 -0.51 4.44 4.29 2ddfB1 PRO 288 HB2 -0.19 -0.01 -0.08 -0.04 2.28 1.96 2ddfB1 PRO 288 HB3 -0.43 0.04 -0.07 -0.04 2.02 1.52 2ddfB1 PRO 288 HG2 -0.19 0.03 0.05 -0.04 2.03 1.88 2ddfB1 PRO 288 HG3 -0.81 0.05 0.02 -0.04 2.03 1.25 2ddfB1 PRO 288 HD2 -0.13 0.09 0.16 -0.04 3.68 3.77 2ddfB1 PRO 288 HD3 -0.14 0.15 0.19 -0.04 3.65 3.81 2ddfB1 GLN 289 H -0.12 0.48 0.02 -0.55 8.47 8.29 2ddfB1 GLN 289 HA -0.18 0.07 0.52 -0.75 4.36 4.03 2ddfB1 GLN 289 HB2 -0.53 -0.01 -0.04 -0.04 2.15 1.53 2ddfB1 GLN 289 HB3 -0.31 -0.14 -0.24 -0.04 2.02 1.29 2ddfB1 GLN 289 HG2 -1.11 -0.09 -0.13 -0.04 2.40 1.03 2ddfB1 GLN 289 HG3 -0.26 0.23 -0.39 -0.04 2.39 1.92 2ddfB1 GLN 289 HE21 -0.11 -0.04 0.02 -0.04 6.97 6.81 2ddfB1 GLN 289 HE22 -0.12 0.32 0.04 -0.04 7.69 7.89 2ddfB1 GLU 290 H -0.10 0.13 0.14 -0.55 8.60 8.22 2ddfB1 GLU 290 HA -0.04 0.06 0.63 -0.75 4.29 4.19 2ddfB1 VAL 291 H -0.00 0.18 0.15 -0.55 8.24 8.02 2ddfB1 VAL 291 HA 0.01 0.17 0.85 -0.75 4.13 4.41 2ddfB1 VAL 291 HB 0.05 0.14 -0.12 -0.04 2.12 2.14 2ddfB1 VAL 291 HG13 0.08 -0.02 -0.44 -0.04 0.97 0.55 2ddfB1 VAL 291 HG23 0.04 -0.01 -0.04 -0.04 0.95 0.90 2ddfB1 LYS 292 H 0.02 0.10 0.08 -0.55 8.42 8.07 2ddfB1 LYS 292 HA 0.01 0.13 0.66 -0.75 4.32 4.36 2ddfB1 LYS 292 HB2 0.02 -0.02 0.06 -0.04 1.87 1.88 2ddfB1 LYS 292 HB3 0.01 0.09 0.10 -0.04 1.79 1.95 2ddfB1 LYS 292 HG2 0.01 0.02 0.01 -0.04 1.46 1.46 2ddfB1 LYS 292 HG3 0.02 -0.04 -0.00 -0.04 1.46 1.39 2ddfB1 LYS 292 HD2 0.02 0.01 0.01 -0.04 1.69 1.69 2ddfB1 LYS 292 HD3 0.01 0.02 0.02 -0.04 1.68 1.69 2ddfB1 LYS 292 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 2ddfB1 LYS 292 HE3 0.02 -0.00 -0.01 -0.04 2.99 2.95 2ddfB1 PRO 293 HA 0.01 0.04 0.44 -0.51 4.44 4.42 2ddfB1 PRO 293 HB2 0.01 0.04 0.05 -0.04 2.28 2.33 2ddfB1 PRO 293 HB3 0.01 0.02 0.10 -0.04 2.02 2.11 2ddfB1 PRO 293 HG2 0.01 0.04 0.09 -0.04 2.03 2.13 2ddfB1 PRO 293 HG3 0.01 0.05 0.10 -0.04 2.03 2.15 2ddfB1 PRO 293 HD2 0.01 0.11 0.19 -0.04 3.68 3.95 2ddfB1 PRO 293 HD3 0.01 0.12 0.24 -0.04 3.65 3.98 2ddfB1 GLY 294 H 0.01 0.14 0.15 -0.55 8.43 8.18 2ddfB1 GLY 294 HA2 0.01 -0.02 0.33 -0.51 4.01 3.82 2ddfB1 GLY 294 HA3 0.00 0.11 0.54 -0.51 4.01 4.15 2ddfB1 GLU 295 H 0.01 0.39 -0.50 -0.55 8.60 7.95 2ddfB1 GLU 295 HA -0.01 0.10 0.61 -0.75 4.29 4.23 2ddfB1 GLU 295 HB2 0.02 0.00 -0.08 -0.04 2.09 1.99 2ddfB1 GLU 295 HB3 0.03 0.10 0.04 -0.04 1.99 2.12 2ddfB1 GLU 295 HG2 0.08 0.11 -0.10 -0.04 2.34 2.38 2ddfB1 GLU 295 HG3 0.06 0.02 0.04 -0.04 2.34 2.42 2ddfB1 LYS 296 H -0.00 0.19 0.15 -0.55 8.42 8.21 2ddfB1 LYS 296 HA 0.10 0.23 0.73 -0.75 4.32 4.62 2ddfB1 LYS 296 HB2 0.23 -0.04 -0.07 -0.04 1.87 1.95 2ddfB1 LYS 296 HB3 -0.09 0.05 -0.00 -0.04 1.79 1.70 2ddfB1 LYS 296 HG2 -0.25 0.08 -0.30 -0.04 1.46 0.95 2ddfB1 LYS 296 HG3 -0.15 0.01 -0.04 -0.04 1.46 1.24 2ddfB1 LYS 296 HD2 -0.58 -0.05 -0.12 -0.04 1.69 0.90 2ddfB1 LYS 296 HD3 -1.67 0.00 -0.13 -0.04 1.68 -0.16 2ddfB1 LYS 296 HE2 -0.77 -0.06 -0.08 -0.04 2.99 2.04 2ddfB1 LYS 296 HE3 -0.44 0.07 -0.07 -0.04 2.99 2.51 2ddfB1 HIS 297 H 0.38 0.33 0.10 -0.55 8.41 8.67 2ddfB1 HIS 297 HA 0.21 0.15 0.51 -0.75 4.63 4.75 2ddfB1 HIS 297 HB2 0.09 0.19 -0.25 -0.04 3.26 3.25 2ddfB1 HIS 297 HB3 0.08 -0.04 -0.11 -0.04 3.20 3.09 2ddfB1 HIS 297 HD2 0.08 0.12 0.03 -0.04 6.97 7.16 2ddfB1 HIS 297 HE1 -0.58 0.05 -0.03 -0.04 7.75 7.13 2ddfB1 TYR 298 H -0.19 0.24 0.05 -0.55 8.29 7.84 2ddfB1 TYR 298 HA -0.34 0.09 0.24 -0.75 4.56 3.79 2ddfB1 TYR 298 HB2 -0.27 0.02 0.05 -0.04 3.06 2.81 2ddfB1 TYR 298 HB3 -0.19 0.01 -0.08 -0.04 2.98 2.69 2ddfB1 TYR 298 HD2 -0.16 0.00 -0.12 -0.04 7.15 6.84 2ddfB1 TYR 298 HE2 0.05 0.02 -0.11 -0.04 6.85 6.76 2ddfB1 ASN 299 H 0.13 0.02 -0.38 -0.55 8.53 7.76 2ddfB1 ASN 299 HA 0.16 0.17 0.79 -0.75 4.76 5.12 2ddfB1 ASN 299 HB2 -0.48 -0.00 0.01 -0.04 2.88 2.37 2ddfB1 ASN 299 HB3 -0.06 0.02 0.02 -0.04 2.79 2.73 2ddfB1 ASN 299 HD21 0.02 0.36 0.05 -0.04 7.03 7.42 2ddfB1 ASN 299 HD22 -0.08 -0.00 0.02 -0.04 7.74 7.64 2ddfB1 MET 300 H 0.34 0.43 -0.37 -0.55 8.47 8.33 2ddfB1 MET 300 HA 0.05 0.18 0.58 -0.75 4.52 4.57 2ddfB1 MET 300 HB2 0.12 0.01 0.11 -0.04 2.15 2.34 2ddfB1 MET 300 HB3 0.23 -0.10 0.06 -0.04 2.03 2.18 2ddfB1 MET 300 HG2 0.49 0.12 -0.02 -0.04 2.63 3.17 2ddfB1 MET 300 HG3 0.22 -0.06 -0.22 -0.04 2.56 2.46 2ddfB1 MET 300 HE3 -0.02 -0.01 -0.22 -0.04 2.10 1.81 2ddfB1 ALA 301 H 0.05 0.15 0.13 -0.55 8.40 8.18 2ddfB1 ALA 301 HA 0.14 0.07 0.30 -0.75 4.34 4.10 2ddfB1 ALA 301 HB3 0.02 -0.00 0.07 -0.04 1.41 1.45 2ddfB1 LYS 302 H 0.11 -0.02 -0.08 -0.55 8.42 7.88 2ddfB1 LYS 302 HA 0.09 0.15 0.57 -0.75 4.32 4.37 2ddfB1 SER 303 H 0.01 0.21 0.06 -0.55 8.46 8.19 2ddfB1 SER 303 HA -0.24 0.10 0.57 -0.75 4.49 4.16 2ddfB1 SER 303 HB2 -0.04 0.22 -0.21 -0.04 3.95 3.88 2ddfB1 SER 303 HB3 -0.09 -0.07 -0.63 -0.04 3.93 3.10 2ddfB1 TYR 304 H -1.47 0.18 0.03 -0.55 8.29 6.48 2ddfB1 TYR 304 HA -0.46 0.16 0.49 -0.75 4.56 4.00 2ddfB1 TYR 304 HB2 -0.99 0.11 -0.28 -0.04 3.06 1.86 2ddfB1 TYR 304 HB3 -2.35 -0.05 -0.05 -0.04 2.98 0.49 2ddfB1 TYR 304 HD2 -0.24 -0.01 -0.18 -0.04 7.15 6.68 2ddfB1 TYR 304 HE2 -0.06 0.01 -0.05 -0.04 6.85 6.70 2ddfB1 PRO 305 HA -1.76 0.12 0.32 -0.51 4.44 2.62 2ddfB1 PRO 305 HB2 -0.44 0.07 -0.03 -0.04 2.28 1.84 2ddfB1 PRO 305 HB3 -0.86 0.07 0.07 -0.04 2.02 1.26 2ddfB1 PRO 305 HG2 -0.19 0.06 0.06 -0.04 2.03 1.92 2ddfB1 PRO 305 HG3 -0.17 0.05 0.09 -0.04 2.03 1.96 2ddfB1 PRO 305 HD2 -0.14 0.05 0.13 -0.04 3.68 3.68 2ddfB1 PRO 305 HD3 -0.06 0.04 0.65 -0.04 3.65 4.24 2ddfB1 ASN 306 H -0.23 0.17 -0.13 -0.55 8.53 7.79 2ddfB1 ASN 306 HA -0.16 0.18 0.79 -0.75 4.76 4.82 2ddfB1 GLU 307 H -0.12 0.27 0.10 -0.55 8.60 8.31 2ddfB1 GLU 307 HA -0.07 0.13 0.33 -0.75 4.29 3.92 2ddfB1 GLU 308 H -0.05 -0.06 -0.46 -0.55 8.60 7.49 2ddfB1 GLU 308 HA -0.01 0.13 0.45 -0.75 4.29 4.10 2ddfB1 GLU 308 HB2 -0.03 -0.06 -0.02 -0.04 2.09 1.94 2ddfB1 GLU 308 HB3 -0.02 0.02 0.00 -0.04 1.99 1.96 2ddfB1 GLU 308 HG2 -0.03 -0.06 -0.04 -0.04 2.34 2.17 2ddfB1 GLU 308 HG3 -0.02 0.00 -0.01 -0.04 2.34 2.27 2ddfB1 LYS 309 H -0.04 0.32 -0.29 -0.55 8.42 7.86 2ddfB1 LYS 309 HA -0.01 0.09 0.66 -0.75 4.32 4.30 2ddfB1 ASP 310 H -0.02 0.10 0.15 -0.55 8.40 8.08 2ddfB1 ASP 310 HA 0.00 0.16 0.41 -0.75 4.63 4.45 2ddfB1 ASP 310 HB2 -0.04 0.05 0.13 -0.04 2.71 2.81 2ddfB1 ASP 310 HB3 -0.06 -0.02 0.12 -0.04 2.70 2.70 2ddfB1 ALA 311 H 0.02 0.09 -0.34 -0.55 8.40 7.63 2ddfB1 ALA 311 HA 0.13 0.18 0.81 -0.75 4.34 4.70 2ddfB1 ALA 311 HB3 -0.03 -0.03 -0.37 -0.04 1.41 0.93 2ddfB1 TRP 312 H 0.65 0.12 0.03 -0.55 7.97 8.22 2ddfB1 TRP 312 HA 0.13 0.10 0.54 -0.75 4.62 4.63 2ddfB1 TRP 312 HB2 0.29 -0.08 -0.04 -0.04 3.23 3.36 2ddfB1 TRP 312 HB3 0.16 0.17 -0.01 -0.04 3.23 3.51 2ddfB1 TRP 312 HD1 0.15 -0.01 0.02 -0.04 7.22 7.34 2ddfB1 TRP 312 HE1 0.17 0.27 -0.01 -0.04 10.20 10.59 2ddfB1 TRP 312 HE3 0.18 -0.03 -0.14 -0.04 7.59 7.56 2ddfB1 TRP 312 HZ2 0.13 0.17 -0.14 -0.04 7.44 7.56 2ddfB1 TRP 312 HZ3 0.07 0.02 -0.25 -0.04 7.13 6.92 2ddfB1 TRP 312 HH2 -0.01 -0.05 -0.20 -0.04 7.19 6.89 2ddfB1 ASP 313 H 0.21 0.39 0.33 -0.55 8.40 8.78 2ddfB1 ASP 313 HA 0.12 0.08 0.71 -0.75 4.63 4.79 2ddfB1 ASP 313 HB2 0.06 0.08 0.22 -0.04 2.71 3.03 2ddfB1 ASP 313 HB3 0.18 0.00 0.22 -0.04 2.70 3.06 2ddfB1 VAL 314 H -0.07 0.19 0.10 -0.55 8.24 7.91 2ddfB1 VAL 314 HA -0.35 0.08 0.06 -0.75 4.13 3.17 2ddfB1 VAL 314 HB -1.13 0.05 0.01 -0.04 2.12 1.01 2ddfB1 VAL 314 HG13 -0.22 0.02 -0.01 -0.04 0.97 0.72 2ddfB1 VAL 314 HG23 -0.75 0.02 -0.21 -0.04 0.95 -0.03 2ddfB1 LYS 315 H -0.05 0.08 -0.15 -0.55 8.42 7.74 2ddfB1 LYS 315 HA -0.07 0.13 0.42 -0.75 4.32 4.04 2ddfB1 LYS 315 HB2 -0.03 0.04 0.06 -0.04 1.87 1.90 2ddfB1 LYS 315 HB3 0.02 -0.04 0.01 -0.04 1.79 1.74 2ddfB1 LYS 315 HG2 0.04 0.01 -0.18 -0.04 1.46 1.28 2ddfB1 LYS 315 HG3 0.01 0.03 0.00 -0.04 1.46 1.47 2ddfB1 LYS 315 HD2 0.00 0.04 -0.02 -0.04 1.69 1.67 2ddfB1 LYS 315 HD3 0.01 -0.03 -0.03 -0.04 1.68 1.59 2ddfB1 LYS 315 HE2 0.03 -0.02 -0.07 -0.04 2.99 2.89 2ddfB1 LYS 315 HE3 0.02 0.04 -0.04 -0.04 2.99 2.98 2ddfB1 MET 316 H 0.13 0.06 -0.27 -0.55 8.47 7.84 2ddfB1 MET 316 HA 0.16 0.09 0.48 -0.75 4.52 4.50 2ddfB1 MET 316 HB2 0.50 0.10 0.06 -0.04 2.15 2.77 2ddfB1 MET 316 HB3 0.50 0.02 -0.04 -0.04 2.03 2.47 2ddfB1 MET 316 HG2 0.17 0.05 -0.02 -0.04 2.63 2.78 2ddfB1 MET 316 HG3 0.15 -0.10 0.01 -0.04 2.56 2.58 2ddfB1 MET 316 HE3 0.05 -0.00 0.02 -0.04 2.10 2.12 2ddfB1 LEU 317 H 0.18 0.46 -0.24 -0.55 8.37 8.23 2ddfB1 LEU 317 HA -0.79 0.01 0.38 -0.75 4.35 3.20 2ddfB1 LEU 317 HB2 -0.21 -0.02 0.01 -0.04 1.64 1.37 2ddfB1 LEU 317 HB3 -0.13 0.11 0.04 -0.04 1.64 1.61 2ddfB1 LEU 317 HG -0.32 0.01 -0.29 -0.04 1.64 1.00 2ddfB1 LEU 317 HD13 -1.05 -0.01 0.03 -0.04 0.93 -0.14 2ddfB1 LEU 317 HD23 0.05 -0.02 -0.10 -0.04 0.89 0.78 2ddfB1 LEU 318 H -0.12 0.54 -0.15 -0.55 8.37 8.10 2ddfB1 LEU 318 HA -0.09 0.01 0.36 -0.75 4.35 3.88 2ddfB1 LEU 318 HB2 -0.23 0.00 -0.00 -0.04 1.64 1.38 2ddfB1 LEU 318 HB3 -0.14 0.08 0.05 -0.04 1.64 1.58 2ddfB1 LEU 318 HG -0.26 0.02 -0.27 -0.04 1.64 1.09 2ddfB1 LEU 318 HD13 -0.13 -0.01 -0.21 -0.04 0.93 0.53 2ddfB1 LEU 318 HD23 -0.81 0.00 -0.27 -0.04 0.89 -0.23 2ddfB1 GLU 319 H 0.05 0.46 -0.24 -0.55 8.60 8.32 2ddfB1 GLU 319 HA 0.14 0.05 0.33 -0.75 4.29 4.07 2ddfB1 GLU 319 HB2 0.10 0.02 0.06 -0.04 2.09 2.22 2ddfB1 GLU 319 HB3 0.08 0.06 0.11 -0.04 1.99 2.20 2ddfB1 GLU 319 HG2 0.02 -0.01 -0.20 -0.04 2.34 2.11 2ddfB1 GLU 319 HG3 0.02 -0.02 0.01 -0.04 2.34 2.31 2ddfB1 GLN 320 H 0.01 0.57 -0.21 -0.55 8.47 8.28 2ddfB1 GLN 320 HA 0.08 0.04 0.38 -0.75 4.36 4.10 2ddfB1 GLN 320 HB2 0.09 0.07 0.01 -0.04 2.15 2.28 2ddfB1 GLN 320 HB3 -0.30 0.06 0.08 -0.04 2.02 1.82 2ddfB1 GLN 320 HG2 0.18 -0.04 -0.31 -0.04 2.40 2.20 2ddfB1 GLN 320 HG3 0.10 -0.15 -0.23 -0.04 2.39 2.07 2ddfB1 GLN 320 HE21 0.07 0.11 -0.05 -0.04 6.97 7.06 2ddfB1 GLN 320 HE22 0.23 -0.14 -0.02 -0.04 7.69 7.72 2ddfB1 PHE 321 H -0.02 0.71 -0.07 -0.55 8.34 8.41 2ddfB1 PHE 321 HA -0.51 -0.10 0.45 -0.75 4.62 3.71 2ddfB1 PHE 321 HB2 -0.51 -0.06 0.07 -0.04 3.15 2.61 2ddfB1 PHE 321 HB3 -0.29 0.16 0.14 -0.04 3.06 3.03 2ddfB1 PHE 321 HD2 -1.18 -0.02 -0.06 -0.04 7.28 5.98 2ddfB1 PHE 321 HE2 -0.27 0.04 -0.17 -0.04 7.38 6.93 2ddfB1 PHE 321 HZ -0.14 0.03 -0.30 -0.04 7.32 6.87 2ddfB1 SER 322 H -0.00 0.61 -0.16 -0.55 8.46 8.36 2ddfB1 SER 322 HA -0.31 -0.00 0.33 -0.75 4.49 3.75 2ddfB1 SER 322 HB2 0.04 0.06 0.11 -0.04 3.95 4.13 2ddfB1 SER 322 HB3 -0.00 0.15 0.10 -0.04 3.93 4.14 2ddfB1 PHE 323 H 0.11 0.44 -0.26 -0.55 8.34 8.07 2ddfB1 PHE 323 HA -0.07 0.02 0.42 -0.75 4.62 4.24 2ddfB1 PHE 323 HB2 -0.05 -0.02 0.10 -0.04 3.15 3.15 2ddfB1 PHE 323 HB3 -0.03 0.08 0.23 -0.04 3.06 3.29 2ddfB1 PHE 323 HD2 -0.03 -0.04 -0.03 -0.04 7.28 7.14 2ddfB1 PHE 323 HE2 -0.01 0.08 0.02 -0.04 7.38 7.43 2ddfB1 PHE 323 HZ -0.00 0.05 0.01 -0.04 7.32 7.34 2ddfB1 ASP 324 H 0.09 0.57 0.02 -0.55 8.40 8.53 2ddfB1 ASP 324 HA -0.16 0.06 0.37 -0.75 4.63 4.15 2ddfB1 ASP 324 HB2 0.17 0.04 0.16 -0.04 2.71 3.04 2ddfB1 ASP 324 HB3 0.09 -0.06 0.06 -0.04 2.70 2.75 2ddfB1 ILE 325 H -0.30 0.62 -0.18 -0.55 8.25 7.84 2ddfB1 ILE 325 HA -0.09 0.07 0.62 -0.75 4.18 4.03 2ddfB1 ILE 325 HB -0.72 0.01 0.02 -0.04 1.89 1.15 2ddfB1 ILE 325 HG12 -0.20 0.00 -0.07 -0.04 1.49 1.18 2ddfB1 ILE 325 HG13 -0.12 -0.09 0.06 -0.04 1.21 1.01 2ddfB1 ILE 325 HG23 -0.71 0.01 -0.17 -0.04 0.93 0.02 2ddfB1 ILE 325 HD13 0.13 -0.00 -0.07 -0.04 0.88 0.90 2ddfB1 ALA 326 H -0.17 0.41 -0.47 -0.55 8.40 7.62 2ddfB1 ALA 326 HA 0.05 -0.02 0.25 -0.75 4.34 3.87 2ddfB1 ALA 326 HB3 -0.03 0.04 0.17 -0.04 1.41 1.56 2ddfB1 GLU 327 H -0.07 0.16 -0.15 -0.55 8.60 8.00 2ddfB1 GLU 327 HA -0.02 0.07 0.28 -0.75 4.29 3.87 2ddfB1 GLU 328 H -0.06 0.10 -0.18 -0.55 8.60 7.91 2ddfB1 GLU 328 HA -0.06 0.07 0.45 -0.75 4.29 4.00 2ddfB1 ALA 329 H -0.13 0.66 -0.08 -0.55 8.40 8.30 2ddfB1 ALA 329 HA -0.11 0.00 0.28 -0.75 4.34 3.75 2ddfB1 ALA 329 HB3 -0.12 -0.01 -0.04 -0.04 1.41 1.19 2ddfB1 SER 330 H -0.35 0.44 -0.41 -0.55 8.46 7.59 2ddfB1 SER 330 HA -0.96 -0.01 0.37 -0.75 4.49 3.13 2ddfB1 SER 330 HB2 -0.41 -0.09 0.06 -0.04 3.95 3.47 2ddfB1 SER 330 HB3 -0.67 0.01 0.04 -0.04 3.93 3.27 2ddfB1 LYS 331 H -0.16 0.42 -0.53 -0.55 8.42 7.58 2ddfB1 LYS 331 HA -0.09 0.19 0.85 -0.75 4.32 4.51 2ddfB1 VAL 332 H -0.11 0.48 -0.17 -0.55 8.24 7.88 2ddfB1 VAL 332 HA -0.03 0.17 0.92 -0.75 4.13 4.44 2ddfB1 VAL 332 HB -0.01 0.03 -0.07 -0.04 2.12 2.03 2ddfB1 VAL 332 HG13 -0.02 -0.03 -0.24 -0.04 0.97 0.64 2ddfB1 VAL 332 HG23 -0.03 -0.01 -0.20 -0.04 0.95 0.67 2ddfB1 CYS 333 H -0.01 0.13 0.20 -0.55 8.50 8.26 2ddfB1 CYS 333 HA 0.01 0.02 0.52 -0.75 4.58 4.37 2ddfB1 CYS 333 HB2 0.01 0.09 0.23 -0.04 2.97 3.25 2ddfB1 CYS 333 HB3 -0.04 0.24 0.20 -0.04 2.97 3.33 2ddfB1 LEU 334 H 0.01 0.40 0.12 -0.55 8.37 8.35 2ddfB1 LEU 334 HA 0.05 0.36 0.73 -0.75 4.35 4.73 2ddfB1 LEU 334 HB2 0.05 -0.09 -0.13 -0.04 1.64 1.43 2ddfB1 LEU 334 HB3 0.11 0.00 -0.17 -0.04 1.64 1.54 2ddfB1 LEU 334 HG 0.00 -0.05 -0.45 -0.04 1.64 1.10 2ddfB1 LEU 334 HD13 0.12 -0.02 -0.19 -0.04 0.93 0.80 2ddfB1 LEU 334 HD23 0.08 0.04 -0.27 -0.04 0.89 0.71 2ddfB1 ALA 335 H 0.08 0.79 0.36 -0.55 8.40 9.09 2ddfB1 ALA 335 HA 0.12 0.21 0.96 -0.75 4.34 4.88 2ddfB1 ALA 335 HB3 0.05 -0.02 0.02 -0.04 1.41 1.41 2ddfB1 HIS 336 H 0.22 0.67 0.36 -0.55 8.41 9.12 2ddfB1 HIS 336 HA -0.02 0.26 1.10 -0.75 4.63 5.22 2ddfB1 HIS 336 HB2 0.01 0.03 -0.23 -0.04 3.26 3.04 2ddfB1 HIS 336 HB3 0.00 -0.08 -0.00 -0.04 3.20 3.07 2ddfB1 HIS 336 HD2 -1.67 -0.06 -0.35 -0.04 6.97 4.85 2ddfB1 HIS 336 HE1 -0.07 0.00 -0.23 -0.04 7.75 7.41 2ddfB1 LEU 337 H -0.83 0.64 0.42 -0.55 8.37 8.06 2ddfB1 LEU 337 HA -0.46 0.19 0.98 -0.75 4.35 4.30 2ddfB1 LEU 337 HB2 -2.49 0.00 0.05 -0.04 1.64 -0.84 2ddfB1 LEU 337 HB3 -0.99 0.00 0.21 -0.04 1.64 0.82 2ddfB1 LEU 337 HG -0.37 -0.06 -0.45 -0.04 1.64 0.71 2ddfB1 LEU 337 HD13 -0.26 0.03 -0.06 -0.04 0.93 0.60 2ddfB1 LEU 337 HD23 -0.52 -0.02 -0.11 -0.04 0.89 0.20 2ddfB1 PHE 338 H -0.04 0.90 0.47 -0.55 8.34 9.13 2ddfB1 PHE 338 HA -0.13 0.25 1.06 -0.75 4.62 5.05 2ddfB1 PHE 338 HB2 -0.59 0.02 0.21 -0.04 3.15 2.75 2ddfB1 PHE 338 HB3 -1.19 -0.02 0.06 -0.04 3.06 1.87 2ddfB1 PHE 338 HD2 -0.06 0.04 -0.07 -0.04 7.28 7.15 2ddfB1 PHE 338 HE2 0.07 0.01 -0.11 -0.04 7.38 7.31 2ddfB1 PHE 338 HZ -0.06 0.02 -0.13 -0.04 7.32 7.11 2ddfB1 THR 339 H 0.10 0.69 0.44 -0.55 8.28 8.96 2ddfB1 THR 339 HA 0.24 -0.02 0.79 -0.75 4.39 4.64 2ddfB1 THR 339 HB 0.00 0.05 -0.17 -0.04 4.32 4.16 2ddfB1 THR 339 HG23 0.03 0.03 -0.12 -0.04 1.22 1.12 2ddfB1 TYR 340 H 0.18 0.18 -0.04 -0.55 8.29 8.06 2ddfB1 TYR 340 HA 0.01 0.02 0.76 -0.75 4.56 4.60 2ddfB1 TYR 340 HB2 0.07 -0.00 -0.32 -0.04 3.06 2.76 2ddfB1 TYR 340 HB3 0.10 0.01 -0.10 -0.04 2.98 2.95 2ddfB1 TYR 340 HD2 -0.15 -0.02 -0.11 -0.04 7.15 6.83 2ddfB1 TYR 340 HE2 -0.18 0.07 -0.12 -0.04 6.85 6.58 2ddfB1 GLN 341 H -0.35 0.24 0.04 -0.55 8.47 7.85 2ddfB1 GLN 341 HA -0.26 0.24 0.70 -0.75 4.36 4.28 2ddfB1 GLN 341 HB2 -0.87 -0.02 -0.07 -0.04 2.15 1.15 2ddfB1 GLN 341 HB3 -0.30 0.00 -0.11 -0.04 2.02 1.57 2ddfB1 GLN 341 HG2 0.00 0.25 -0.07 -0.04 2.40 2.54 2ddfB1 GLN 341 HG3 -0.07 -0.26 -0.40 -0.04 2.39 1.62 2ddfB1 GLN 341 HE21 0.02 0.06 -0.02 -0.04 6.97 6.99 2ddfB1 GLN 341 HE22 0.05 -0.11 -0.05 -0.04 7.69 7.54 2ddfB1 ASP 342 H -0.26 0.20 -0.12 -0.55 8.40 7.66 2ddfB1 ASP 342 HA -0.32 0.29 0.50 -0.75 4.63 4.34 2ddfB1 ASP 342 HB2 -0.22 0.01 -0.06 -0.04 2.71 2.41 2ddfB1 ASP 342 HB3 -0.15 -0.01 0.14 -0.04 2.70 2.64 2ddfB1 PHE 343 H -0.42 0.40 0.09 -0.55 8.34 7.86 2ddfB1 PHE 343 HA -0.01 0.03 0.37 -0.75 4.62 4.25 2ddfB1 PHE 343 HB2 -0.06 0.29 0.08 -0.04 3.15 3.41 2ddfB1 PHE 343 HB3 -0.02 -0.08 0.04 -0.04 3.06 2.96 2ddfB1 PHE 343 HD2 0.01 0.24 -0.11 -0.04 7.28 7.37 2ddfB1 PHE 343 HE2 0.01 -0.02 -0.18 -0.04 7.38 7.16 2ddfB1 PHE 343 HZ -0.07 -0.02 -0.15 -0.04 7.32 7.04 2ddfB1 ASP 344 H 0.14 0.09 0.17 -0.55 8.40 8.25 2ddfB1 ASP 344 HA -0.00 0.04 0.38 -0.75 4.63 4.29 2ddfB1 ASP 344 HB2 0.05 -0.05 0.16 -0.04 2.71 2.84 2ddfB1 ASP 344 HB3 0.03 0.06 0.00 -0.04 2.70 2.74 2ddfB1 MET 345 H -0.01 0.13 0.20 -0.55 8.47 8.25 2ddfB1 MET 345 HA 0.07 0.04 0.36 -0.75 4.52 4.24 2ddfB1 MET 345 HB2 0.03 0.12 -0.16 -0.04 2.15 2.09 2ddfB1 MET 345 HB3 0.05 0.05 0.16 -0.04 2.03 2.25 2ddfB1 MET 345 HG2 0.04 0.04 0.04 -0.04 2.63 2.71 2ddfB1 MET 345 HG3 0.03 -0.13 -0.13 -0.04 2.56 2.28 2ddfB1 MET 345 HE3 0.02 0.00 -0.05 -0.04 2.10 2.03 2ddfB1 GLY 346 H -0.22 0.17 -0.24 -0.55 8.43 7.59 2ddfB1 GLY 346 HA2 -0.36 -0.05 0.25 -0.51 4.01 3.34 2ddfB1 GLY 346 HA3 0.06 0.09 0.31 -0.51 4.01 3.96 2ddfB1 THR 347 H 0.01 0.28 -0.32 -0.55 8.28 7.70 2ddfB1 THR 347 HA 0.02 0.09 0.55 -0.75 4.39 4.29 2ddfB1 THR 347 HB 0.04 -0.08 0.01 -0.04 4.32 4.25 2ddfB1 THR 347 HG23 -0.08 -0.02 -0.06 -0.04 1.22 1.02 2ddfB1 LEU 348 H 0.03 0.11 0.28 -0.55 8.37 8.24 2ddfB1 LEU 348 HA 0.13 0.20 0.86 -0.75 4.35 4.79 2ddfB1 LEU 348 HB2 0.03 0.01 0.13 -0.04 1.64 1.77 2ddfB1 LEU 348 HB3 0.07 0.01 0.10 -0.04 1.64 1.77 2ddfB1 LEU 348 HG 0.03 0.15 -0.06 -0.04 1.64 1.72 2ddfB1 LEU 348 HD13 0.03 -0.01 -0.01 -0.04 0.93 0.91 2ddfB1 LEU 348 HD23 0.04 0.01 -0.09 -0.04 0.89 0.81 2ddfB1 GLY 349 H 0.02 0.19 0.24 -0.55 8.43 8.33 2ddfB1 GLY 349 HA2 0.02 0.02 0.45 -0.51 4.01 3.99 2ddfB1 GLY 349 HA3 0.06 0.14 0.47 -0.51 4.01 4.17 2ddfB1 LEU 350 H -0.05 0.54 0.34 -0.55 8.37 8.64 2ddfB1 LEU 350 HA -0.02 0.13 0.67 -0.75 4.35 4.37 2ddfB1 LEU 350 HB2 -0.19 0.01 -0.39 -0.04 1.64 1.03 2ddfB1 LEU 350 HB3 -0.23 -0.05 -0.09 -0.04 1.64 1.23 2ddfB1 LEU 350 HG -0.23 0.08 -0.05 -0.04 1.64 1.40 2ddfB1 LEU 350 HD13 -0.10 0.01 0.05 -0.04 0.93 0.85 2ddfB1 LEU 350 HD23 -0.18 -0.04 -0.19 -0.04 0.89 0.43 2ddfB1 ALA 351 H -0.13 0.31 0.23 -0.55 8.40 8.26 2ddfB1 ALA 351 HA -0.26 0.09 0.78 -0.75 4.34 4.20 2ddfB1 ALA 351 HB3 0.13 0.03 0.04 -0.04 1.41 1.56 2ddfB1 TYR 352 H -0.14 0.50 0.32 -0.55 8.29 8.42 2ddfB1 TYR 352 HA -0.04 0.01 0.82 -0.75 4.56 4.60 2ddfB1 TYR 352 HB2 0.01 0.19 0.29 -0.04 3.06 3.50 2ddfB1 TYR 352 HB3 -0.03 0.14 0.16 -0.04 2.98 3.22 2ddfB1 TYR 352 HD2 -0.04 0.03 0.03 -0.04 7.15 7.13 2ddfB1 TYR 352 HE2 -0.05 -0.01 -0.10 -0.04 6.85 6.65 2ddfB1 GLY 353 H 0.12 -0.02 0.16 -0.55 8.43 8.14 2ddfB1 GLY 353 HA2 0.09 0.29 -0.17 -0.51 4.01 3.71 2ddfB1 GLY 353 HA3 0.12 0.34 0.72 -0.51 4.01 4.67 2ddfB1 GLY 354 H 0.02 -0.04 -0.02 -0.55 8.43 7.84 2ddfB1 GLY 354 HA2 0.04 0.20 0.67 -0.51 4.01 4.41 2ddfB1 GLY 354 HA3 0.11 0.21 0.12 -0.51 4.01 3.94 2ddfB1 SER 355 H 0.00 0.13 0.08 -0.55 8.46 8.12 2ddfB1 SER 355 HA -0.04 0.14 0.70 -0.75 4.49 4.54 2ddfB1 SER 355 HB2 -0.04 0.00 0.09 -0.04 3.95 3.96 2ddfB1 SER 355 HB3 -0.12 0.02 -0.08 -0.04 3.93 3.72 2ddfB1 PRO 356 HA -0.01 0.03 0.35 -0.51 4.44 4.30 2ddfB1 PRO 356 HB2 0.01 0.03 0.10 -0.04 2.28 2.38 2ddfB1 PRO 356 HB3 0.01 -0.01 0.11 -0.04 2.02 2.09 2ddfB1 PRO 356 HG2 0.02 0.06 -0.02 -0.04 2.03 2.05 2ddfB1 PRO 356 HG3 0.03 0.01 0.07 -0.04 2.03 2.10 2ddfB1 PRO 356 HD2 0.04 0.11 0.16 -0.04 3.68 3.95 2ddfB1 PRO 356 HD3 0.07 0.10 0.38 -0.04 3.65 4.15 2ddfB1 ARG 357 H -0.00 0.27 -0.26 -0.55 8.46 7.91 2ddfB1 ARG 357 HA -0.00 0.08 0.48 -0.75 4.34 4.15 2ddfB1 ARG 357 HB2 -0.00 -0.00 0.07 -0.04 1.90 1.93 2ddfB1 ARG 357 HB3 -0.00 0.02 -0.05 -0.04 1.80 1.73 2ddfB1 ARG 357 HG2 -0.01 -0.16 -0.21 -0.04 1.67 1.24 2ddfB1 ARG 357 HG3 -0.02 0.26 -0.31 -0.04 1.67 1.56 2ddfB1 ARG 357 HD2 -0.02 0.07 -0.08 -0.04 3.22 3.15 2ddfB1 ARG 357 HD3 -0.01 -0.06 -0.08 -0.04 3.22 3.03 2ddfB1 ALA 358 H 0.01 0.02 0.09 -0.55 8.40 7.97 2ddfB1 ALA 358 HA 0.03 0.17 0.47 -0.75 4.34 4.25 2ddfB1 ALA 358 HB3 0.02 -0.02 0.12 -0.04 1.41 1.48 2ddfB1 ASN 359 H 0.02 0.58 0.36 -0.55 8.53 8.95 2ddfB1 ASN 359 HA -0.01 0.12 0.43 -0.75 4.76 4.54 2ddfB1 ASN 359 HB2 -0.03 0.03 -0.13 -0.04 2.88 2.72 2ddfB1 ASN 359 HB3 -0.04 -0.01 0.16 -0.04 2.79 2.86 2ddfB1 ASN 359 HD21 -0.04 0.28 0.12 -0.04 7.03 7.35 2ddfB1 ASN 359 HD22 -0.05 0.06 0.08 -0.04 7.74 7.79 2ddfB1 SER 360 H -0.00 0.27 -0.25 -0.55 8.46 7.93 2ddfB1 SER 360 HA -0.12 0.14 0.74 -0.75 4.49 4.50 2ddfB1 SER 360 HB2 -0.08 -0.24 0.11 -0.04 3.95 3.69 2ddfB1 SER 360 HB3 -0.05 -0.04 -0.21 -0.04 3.93 3.60 2ddfB1 HIS 361 H -0.10 0.02 0.11 -0.55 8.41 7.89 2ddfB1 HIS 361 HA 0.06 0.06 0.26 -0.75 4.63 4.26 2ddfB1 HIS 361 HB2 -0.21 -0.05 0.07 -0.04 3.26 3.04 2ddfB1 HIS 361 HB3 -0.39 -0.01 0.03 -0.04 3.20 2.78 2ddfB1 HIS 361 HD2 -0.06 0.03 0.13 -0.04 6.97 7.02 2ddfB1 HIS 361 HE1 0.06 -0.01 0.02 -0.04 7.75 7.77 2ddfB1 GLY 362 H 0.23 0.08 0.15 -0.55 8.43 8.34 2ddfB1 GLY 362 HA2 0.13 -0.07 0.24 -0.51 4.01 3.80 2ddfB1 GLY 362 HA3 0.03 -0.02 0.50 -0.51 4.01 4.01 2ddfB1 GLY 363 H 0.16 0.30 0.20 -0.55 8.43 8.54 2ddfB1 GLY 363 HA2 0.12 -0.08 0.47 -0.51 4.01 4.01 2ddfB1 GLY 363 HA3 0.07 0.28 0.89 -0.51 4.01 4.74 2ddfB1 VAL 364 H -0.04 0.52 0.22 -0.55 8.24 8.40 2ddfB1 VAL 364 HA -0.01 0.03 0.24 -0.75 4.13 3.63 2ddfB1 VAL 364 HB 0.03 -0.06 -0.01 -0.04 2.12 2.03 2ddfB1 VAL 364 HG13 -0.48 -0.00 -0.16 -0.04 0.97 0.29 2ddfB1 VAL 364 HG23 -0.20 0.02 -0.02 -0.04 0.95 0.71 2ddfB1 CYS 365 H 0.02 0.36 0.25 -0.55 8.50 8.59 2ddfB1 CYS 365 HA 0.01 0.00 0.40 -0.75 4.58 4.25 2ddfB1 CYS 365 HB2 -0.03 0.20 0.02 -0.04 2.97 3.12 2ddfB1 CYS 365 HB3 -0.01 0.02 -0.06 -0.04 2.97 2.88 2ddfB1 PRO 366 HA 0.11 -0.09 0.47 -0.51 4.44 4.42 2ddfB1 PRO 366 HB2 -0.16 -0.08 0.02 -0.04 2.28 2.01 2ddfB1 PRO 366 HB3 -0.25 0.14 0.10 -0.04 2.02 1.96 2ddfB1 PRO 366 HG2 -0.06 -0.03 0.08 -0.04 2.03 1.99 2ddfB1 PRO 366 HG3 -0.12 0.07 -0.11 -0.04 2.03 1.83 2ddfB1 PRO 366 HD2 -0.01 0.03 0.11 -0.04 3.68 3.77 2ddfB1 PRO 366 HD3 -0.02 0.30 0.05 -0.04 3.65 3.94 2ddfB1 LYS 367 H 0.27 0.14 0.20 -0.55 8.42 8.49 2ddfB1 LYS 367 HA 0.04 0.07 0.52 -0.75 4.32 4.20 2ddfB1 ALA 368 H -0.04 0.13 0.07 -0.55 8.40 8.02 2ddfB1 ALA 368 HA -0.73 0.21 0.52 -0.75 4.34 3.59 2ddfB1 ALA 368 HB3 -0.16 -0.02 0.03 -0.04 1.41 1.22 2ddfB1 TYR 369 H -0.21 0.70 0.36 -0.55 8.29 8.59 2ddfB1 TYR 369 HA -0.07 0.13 0.72 -0.75 4.56 4.58 2ddfB1 TYR 369 HB2 -0.18 -0.05 0.04 -0.04 3.06 2.83 2ddfB1 TYR 369 HB3 -0.12 0.02 -0.05 -0.04 2.98 2.78 2ddfB1 TYR 369 HD2 -0.11 -0.01 0.01 -0.04 7.15 7.00 2ddfB1 TYR 369 HE2 0.09 -0.01 0.02 -0.04 6.85 6.92 2ddfB1 TYR 370 H 0.13 0.16 0.05 -0.55 8.29 8.08 2ddfB1 TYR 370 HA -0.04 0.04 0.37 -0.75 4.56 4.18 2ddfB1 TYR 370 HB2 -0.04 0.01 0.00 -0.04 3.06 2.99 2ddfB1 TYR 370 HB3 -0.02 0.00 0.07 -0.04 2.98 2.99 2ddfB1 TYR 370 HD2 -0.02 -0.04 -0.27 -0.04 7.15 6.79 2ddfB1 TYR 370 HE2 -0.00 0.02 -0.25 -0.04 6.85 6.58 2ddfB1 SER 371 H -0.52 0.64 0.24 -0.55 8.46 8.28 2ddfB1 SER 371 HA -0.18 0.21 0.90 -0.75 4.49 4.67 2ddfB1 SER 371 HB2 -0.10 0.08 0.06 -0.04 3.95 3.94 2ddfB1 SER 371 HB3 -0.15 0.17 0.21 -0.04 3.93 4.12 2ddfB1 PRO 372 HA 0.06 0.10 0.38 -0.51 4.44 4.47 2ddfB1 PRO 372 HB2 0.01 -0.02 0.06 -0.04 2.28 2.29 2ddfB1 PRO 372 HB3 0.10 0.06 0.05 -0.04 2.02 2.19 2ddfB1 PRO 372 HG2 0.04 0.05 0.07 -0.04 2.03 2.14 2ddfB1 PRO 372 HG3 0.19 0.06 0.01 -0.04 2.03 2.25 2ddfB1 PRO 372 HD2 -0.05 0.04 0.21 -0.04 3.68 3.83 2ddfB1 PRO 372 HD3 -0.01 0.50 0.17 -0.04 3.65 4.27 2ddfB1 VAL 373 H -0.07 0.11 -0.08 -0.55 8.24 7.65 2ddfB1 VAL 373 HA -0.05 0.12 0.47 -0.75 4.13 3.91 2ddfB1 VAL 373 HB -0.09 0.04 0.03 -0.04 2.12 2.06 2ddfB1 VAL 373 HG13 -0.04 -0.00 0.02 -0.04 0.97 0.91 2ddfB1 VAL 373 HG23 -0.13 -0.00 -0.09 -0.04 0.95 0.69 2ddfB1 GLY 374 H -0.13 0.03 -0.38 -0.55 8.43 7.39 2ddfB1 GLY 374 HA2 -0.15 0.11 0.47 -0.51 4.01 3.93 2ddfB1 GLY 374 HA3 0.07 -0.02 0.24 -0.51 4.01 3.79 2ddfB1 LYS 375 H -0.13 0.26 -0.35 -0.55 8.42 7.65 2ddfB1 LYS 375 HA 0.01 -0.01 0.27 -0.75 4.32 3.85 2ddfB1 LYS 375 HB2 0.07 0.10 -0.05 -0.04 1.87 1.95 2ddfB1 LYS 375 HB3 0.10 -0.07 0.17 -0.04 1.79 1.94 2ddfB1 LYS 375 HG2 0.02 0.11 -0.23 -0.04 1.46 1.32 2ddfB1 LYS 375 HG3 0.04 -0.06 -0.07 -0.04 1.46 1.34 2ddfB1 LYS 375 HD2 0.10 -0.08 0.03 -0.04 1.69 1.70 2ddfB1 LYS 375 HD3 0.12 0.06 0.08 -0.04 1.68 1.91 2ddfB1 LYS 375 HE2 0.04 -0.05 0.00 -0.04 2.99 2.94 2ddfB1 LYS 375 HE3 0.06 -0.08 0.01 -0.04 2.99 2.94 2ddfB1 LYS 376 H -0.27 0.26 -0.18 -0.55 8.42 7.67 2ddfB1 LYS 376 HA 0.09 0.04 0.41 -0.75 4.32 4.11 2ddfB1 LYS 376 HB2 -0.01 -0.06 0.14 -0.04 1.87 1.89 2ddfB1 LYS 376 HB3 0.03 0.18 -0.18 -0.04 1.79 1.77 2ddfB1 LYS 376 HG2 0.09 0.06 -0.21 -0.04 1.46 1.36 2ddfB1 LYS 376 HG3 -0.08 0.03 -0.48 -0.04 1.46 0.89 2ddfB1 LYS 376 HD2 -0.13 -0.03 -0.01 -0.04 1.69 1.49 2ddfB1 LYS 376 HD3 -0.18 -0.02 -0.03 -0.04 1.68 1.41 2ddfB1 LYS 376 HE2 -1.07 -0.11 -0.02 -0.04 2.99 1.74 2ddfB1 LYS 376 HE3 -0.33 0.10 0.04 -0.04 2.99 2.76 2ddfB1 ASN 377 H 0.02 0.14 0.10 -0.55 8.53 8.24 2ddfB1 ASN 377 HA -0.10 0.05 0.53 -0.75 4.76 4.49 2ddfB1 ASN 377 HB2 -0.05 0.00 0.09 -0.04 2.88 2.87 2ddfB1 ASN 377 HB3 -0.32 0.08 -0.07 -0.04 2.79 2.43 2ddfB1 ASN 377 HD21 0.01 0.01 -0.04 -0.04 7.03 6.97 2ddfB1 ASN 377 HD22 0.01 0.04 -0.01 -0.04 7.74 7.73 2ddfB1 ILE 378 H -0.19 0.63 0.35 -0.55 8.25 8.49 2ddfB1 ILE 378 HA -0.12 0.20 0.76 -0.75 4.18 4.27 2ddfB1 ILE 378 HB -0.04 0.01 -0.02 -0.04 1.89 1.80 2ddfB1 ILE 378 HG12 -0.06 -0.09 -0.06 -0.04 1.49 1.24 2ddfB1 ILE 378 HG13 -0.09 0.21 0.07 -0.04 1.21 1.35 2ddfB1 ILE 378 HG23 0.03 0.02 -0.14 -0.04 0.93 0.80 2ddfB1 ILE 378 HD13 -0.13 -0.01 -0.37 -0.04 0.88 0.33 2ddfB1 TYR 379 H 0.07 0.28 0.14 -0.55 8.29 8.23 2ddfB1 TYR 379 HA 0.12 0.30 0.91 -0.75 4.56 5.14 2ddfB1 TYR 379 HB2 -0.03 -0.01 -0.04 -0.04 3.06 2.93 2ddfB1 TYR 379 HB3 0.02 0.02 0.01 -0.04 2.98 3.00 2ddfB1 TYR 379 HD2 -0.03 -0.07 -0.23 -0.04 7.15 6.77 2ddfB1 TYR 379 HE2 -0.04 -0.01 -0.24 -0.04 6.85 6.52 2ddfB1 LEU 380 H 0.20 0.33 0.14 -0.55 8.37 8.50 2ddfB1 LEU 380 HA -0.07 0.14 0.81 -0.75 4.35 4.47 2ddfB1 LEU 380 HB2 -0.16 0.07 0.11 -0.04 1.64 1.62 2ddfB1 LEU 380 HB3 -0.43 -0.02 0.17 -0.04 1.64 1.32 2ddfB1 LEU 380 HG -0.42 -0.02 -0.23 -0.04 1.64 0.93 2ddfB1 LEU 380 HD13 -1.12 0.01 -0.09 -0.04 0.93 -0.31 2ddfB1 LEU 380 HD23 -0.89 0.01 -0.11 -0.04 0.89 -0.14 2ddfB1 ASN 381 H 0.16 0.04 -0.38 -0.55 8.53 7.80 2ddfB1 ASN 381 HA 0.13 0.30 0.72 -0.75 4.76 5.15 2ddfB1 ASN 381 HB2 0.06 0.15 0.18 -0.04 2.88 3.23 2ddfB1 ASN 381 HB3 0.09 0.21 -0.12 -0.04 2.79 2.93 2ddfB1 ASN 381 HD21 -0.07 0.23 0.03 -0.04 7.03 7.18 2ddfB1 ASN 381 HD22 -0.00 0.30 -0.14 -0.04 7.74 7.85 2ddfB1 SER 382 H 0.24 0.37 -0.19 -0.55 8.46 8.34 2ddfB1 SER 382 HA 0.14 0.47 1.02 -0.75 4.49 5.37 2ddfB1 SER 382 HB2 0.22 -0.05 0.01 -0.04 3.95 4.09 2ddfB1 SER 382 HB3 0.06 0.01 -0.30 -0.04 3.93 3.66 2ddfB1 GLY 383 H 0.00 0.44 0.42 -0.55 8.43 8.75 2ddfB1 GLY 383 HA2 -0.20 0.09 0.71 -0.51 4.01 4.10 2ddfB1 GLY 383 HA3 -0.02 0.06 0.45 -0.51 4.01 3.99 2ddfB1 LEU 384 H -0.27 0.66 0.45 -0.55 8.37 8.66 2ddfB1 LEU 384 HA -1.02 0.20 0.86 -0.75 4.35 3.65 2ddfB1 LEU 384 HB2 -0.36 0.05 0.09 -0.04 1.64 1.38 2ddfB1 LEU 384 HB3 -0.48 -0.01 -0.10 -0.04 1.64 1.01 2ddfB1 LEU 384 HG -0.24 0.02 0.06 -0.04 1.64 1.44 2ddfB1 LEU 384 HD13 -0.06 -0.02 -0.34 -0.04 0.93 0.48 2ddfB1 LEU 384 HD23 -0.25 -0.00 -0.15 -0.04 0.89 0.45 2ddfB1 THR 385 H -0.37 0.72 0.44 -0.55 8.28 8.52 2ddfB1 THR 385 HA 0.06 0.19 0.97 -0.75 4.39 4.86 2ddfB1 THR 385 HB -0.22 -0.05 0.14 -0.04 4.32 4.14 2ddfB1 THR 385 HG23 0.23 -0.01 -0.16 -0.04 1.22 1.24 2ddfB1 SER 386 H 0.15 0.82 0.40 -0.55 8.46 9.29 2ddfB1 SER 386 HA 0.12 0.21 1.00 -0.75 4.49 5.06 2ddfB1 SER 386 HB2 -0.04 -0.11 0.05 -0.04 3.95 3.81 2ddfB1 SER 386 HB3 0.08 0.17 0.23 -0.04 3.93 4.37 2ddfB1 THR 387 H 0.19 0.37 0.28 -0.55 8.28 8.57 2ddfB1 THR 387 HA 0.14 0.24 0.88 -0.75 4.39 4.89 2ddfB1 THR 387 HB 0.22 0.01 0.21 -0.04 4.32 4.72 2ddfB1 THR 387 HG23 0.43 0.01 -0.10 -0.04 1.22 1.52 2ddfB1 LYS 388 H -0.23 0.13 -0.17 -0.55 8.42 7.60 2ddfB1 LYS 388 HA -0.30 0.34 0.88 -0.75 4.32 4.49 2ddfB1 LYS 388 HB2 -2.03 -0.00 -0.24 -0.04 1.87 -0.44 2ddfB1 LYS 388 HB3 -0.68 -0.09 -0.31 -0.04 1.79 0.68 2ddfB1 LYS 388 HG2 -0.36 -0.11 -0.47 -0.04 1.46 0.48 2ddfB1 LYS 388 HG3 -0.45 0.11 -0.33 -0.04 1.46 0.75 2ddfB1 LYS 388 HD2 -0.80 0.09 -0.29 -0.04 1.69 0.64 2ddfB1 LYS 388 HD3 -0.43 -0.17 -0.34 -0.04 1.68 0.69 2ddfB1 LYS 388 HE2 -0.18 -0.16 -0.16 -0.04 2.99 2.45 2ddfB1 LYS 388 HE3 -0.14 0.13 -0.23 -0.04 2.99 2.71 2ddfB1 ASN 389 H -0.12 0.78 0.14 -0.55 8.53 8.79 2ddfB1 ASN 389 HA -0.21 0.03 0.52 -0.75 4.76 4.34 2ddfB1 ASN 389 HB2 -0.05 0.10 -0.32 -0.04 2.88 2.57 2ddfB1 ASN 389 HB3 0.03 0.00 -0.08 -0.04 2.79 2.69 2ddfB1 ASN 389 HD21 0.08 0.04 -0.02 -0.04 7.03 7.09 2ddfB1 ASN 389 HD22 0.10 -0.02 -0.09 -0.04 7.74 7.69 2ddfB1 TYR 390 H -0.42 0.16 0.08 -0.55 8.29 7.56 2ddfB1 TYR 390 HA -0.03 0.01 0.33 -0.75 4.56 4.12 2ddfB1 TYR 390 HB2 -0.01 0.14 -0.07 -0.04 3.06 3.07 2ddfB1 TYR 390 HB3 -0.01 0.03 0.20 -0.04 2.98 3.16 2ddfB1 TYR 390 HD2 -0.00 0.03 -0.06 -0.04 7.15 7.08 2ddfB1 TYR 390 HE2 0.01 0.03 -0.01 -0.04 6.85 6.83 2ddfB1 GLY 391 H -0.07 0.01 -0.26 -0.55 8.43 7.56 2ddfB1 GLY 391 HA2 -0.05 -0.02 0.22 -0.51 4.01 3.65 2ddfB1 GLY 391 HA3 0.01 0.10 0.26 -0.51 4.01 3.87 2ddfB1 LYS 392 H -0.01 0.33 -0.48 -0.55 8.42 7.70 2ddfB1 LYS 392 HA 0.04 0.16 0.89 -0.75 4.32 4.66 2ddfB1 THR 393 H 0.09 0.13 0.15 -0.55 8.28 8.11 2ddfB1 THR 393 HA 0.15 0.23 0.79 -0.75 4.39 4.81 2ddfB1 THR 393 HB 0.09 -0.05 0.15 -0.04 4.32 4.47 2ddfB1 THR 393 HG23 0.13 0.07 0.03 -0.04 1.22 1.41 2ddfB1 ILE 394 H 0.08 0.47 0.20 -0.55 8.25 8.45 2ddfB1 ILE 394 HA 0.06 0.07 0.51 -0.75 4.18 4.07 2ddfB1 ILE 394 HB 0.07 -0.07 0.05 -0.04 1.89 1.91 2ddfB1 ILE 394 HG12 0.11 0.05 0.06 -0.04 1.49 1.67 2ddfB1 ILE 394 HG13 0.14 0.02 -0.21 -0.04 1.21 1.11 2ddfB1 ILE 394 HG23 0.04 0.02 -0.19 -0.04 0.93 0.75 2ddfB1 ILE 394 HD13 0.11 0.00 -0.11 -0.04 0.88 0.84 2ddfB1 LEU 395 H 0.06 0.10 0.15 -0.55 8.37 8.14 2ddfB1 LEU 395 HA 0.07 0.15 0.43 -0.75 4.35 4.24 2ddfB1 LEU 395 HB2 0.05 -0.08 0.12 -0.04 1.64 1.68 2ddfB1 LEU 395 HB3 0.04 -0.05 0.13 -0.04 1.64 1.72 2ddfB1 LEU 395 HG 0.04 0.02 0.12 -0.04 1.64 1.78 2ddfB1 LEU 395 HD13 0.02 0.02 0.04 -0.04 0.93 0.97 2ddfB1 LEU 395 HD23 0.03 0.03 0.03 -0.04 0.89 0.94 2ddfB1 THR 396 H 0.07 0.20 0.19 -0.55 8.28 8.19 2ddfB1 THR 396 HA 0.14 0.12 0.46 -0.75 4.39 4.35 2ddfB1 THR 396 HB -0.06 0.03 0.08 -0.04 4.32 4.33 2ddfB1 THR 396 HG23 0.10 0.02 0.09 -0.04 1.22 1.39 2ddfB1 LYS 397 H 0.03 0.08 -0.14 -0.55 8.42 7.84 2ddfB1 LYS 397 HA 0.02 0.11 0.43 -0.75 4.32 4.13 2ddfB1 LYS 397 HB2 0.01 0.09 0.04 -0.04 1.87 1.96 2ddfB1 LYS 397 HB3 0.01 -0.01 0.07 -0.04 1.79 1.82 2ddfB1 LYS 397 HG2 0.02 -0.18 0.01 -0.04 1.46 1.27 2ddfB1 LYS 397 HG3 0.02 0.18 -0.18 -0.04 1.46 1.45 2ddfB1 LYS 397 HD2 -0.01 0.06 -0.07 -0.04 1.69 1.63 2ddfB1 LYS 397 HD3 -0.00 -0.03 -0.02 -0.04 1.68 1.58 2ddfB1 LYS 397 HE2 0.01 -0.07 -0.02 -0.04 2.99 2.87 2ddfB1 LYS 397 HE3 -0.00 0.20 -0.10 -0.04 2.99 3.05 2ddfB1 GLU 398 H 0.06 0.02 -0.40 -0.55 8.60 7.73 2ddfB1 GLU 398 HA 0.05 0.17 0.47 -0.75 4.29 4.23 2ddfB1 GLU 398 HB2 0.07 0.10 0.11 -0.04 2.09 2.33 2ddfB1 GLU 398 HB3 0.07 0.02 -0.03 -0.04 1.99 2.00 2ddfB1 GLU 398 HG2 0.04 0.11 0.05 -0.04 2.34 2.50 2ddfB1 GLU 398 HG3 0.04 -0.02 0.04 -0.04 2.34 2.35 2ddfB1 ALA 399 H 0.12 0.51 -0.11 -0.55 8.40 8.38 2ddfB1 ALA 399 HA 0.17 0.04 0.32 -0.75 4.34 4.12 2ddfB1 ALA 399 HB3 0.27 0.02 0.04 -0.04 1.41 1.71 2ddfB1 ASP 400 H 0.09 0.58 -0.22 -0.55 8.40 8.30 2ddfB1 ASP 400 HA 0.10 -0.02 0.29 -0.75 4.63 4.25 2ddfB1 ASP 400 HB2 0.04 0.16 0.07 -0.04 2.71 2.94 2ddfB1 ASP 400 HB3 0.05 -0.01 -0.07 -0.04 2.70 2.63 2ddfB1 LEU 401 H 0.07 0.34 -0.44 -0.55 8.37 7.80 2ddfB1 LEU 401 HA 0.05 0.03 0.43 -0.75 4.35 4.12 2ddfB1 LEU 401 HB2 0.05 0.14 0.10 -0.04 1.64 1.89 2ddfB1 LEU 401 HB3 0.04 -0.01 0.03 -0.04 1.64 1.65 2ddfB1 LEU 401 HG 0.03 0.08 -0.00 -0.04 1.64 1.70 2ddfB1 LEU 401 HD13 0.01 -0.01 -0.21 -0.04 0.93 0.68 2ddfB1 LEU 401 HD23 -0.01 0.02 -0.07 -0.04 0.89 0.79 2ddfB1 VAL 402 H 0.10 0.48 -0.13 -0.55 8.24 8.13 2ddfB1 VAL 402 HA 0.08 0.03 0.46 -0.75 4.13 3.94 2ddfB1 VAL 402 HB 0.14 0.09 0.17 -0.04 2.12 2.47 2ddfB1 VAL 402 HG13 0.11 -0.01 -0.12 -0.04 0.97 0.90 2ddfB1 VAL 402 HG23 0.08 0.09 0.01 -0.04 0.95 1.08 2ddfB1 THR 403 H 0.14 0.59 -0.12 -0.55 8.28 8.34 2ddfB1 THR 403 HA 0.04 -0.03 0.25 -0.75 4.39 3.90 2ddfB1 THR 403 HB 0.12 0.13 0.00 -0.04 4.32 4.53 2ddfB1 THR 403 HG23 -0.18 -0.02 -0.16 -0.04 1.22 0.82 2ddfB1 THR 404 H 0.12 0.57 -0.22 -0.55 8.28 8.21 2ddfB1 THR 404 HA 0.30 -0.00 0.38 -0.75 4.39 4.32 2ddfB1 THR 404 HB 0.06 0.07 0.12 -0.04 4.32 4.54 2ddfB1 THR 404 HG23 -0.05 -0.01 -0.15 -0.04 1.22 0.97 2ddfB1 HIS 405 H 0.20 0.63 -0.25 -0.55 8.41 8.46 2ddfB1 HIS 405 HA 0.06 -0.03 0.26 -0.75 4.63 4.17 2ddfB1 HIS 405 HB2 0.04 0.12 0.13 -0.04 3.26 3.51 2ddfB1 HIS 405 HB3 0.08 0.08 0.20 -0.04 3.20 3.52 2ddfB1 HIS 405 HD2 0.22 -0.07 -0.35 -0.04 6.97 6.72 2ddfB1 HIS 405 HE1 0.03 0.09 -0.28 -0.04 7.75 7.54 2ddfB1 GLU 406 H 0.25 0.64 -0.10 -0.55 8.60 8.84 2ddfB1 GLU 406 HA 0.33 -0.01 0.30 -0.75 4.29 4.16 2ddfB1 GLU 406 HB2 0.25 0.05 0.01 -0.04 2.09 2.35 2ddfB1 GLU 406 HB3 0.25 -0.06 -0.09 -0.04 1.99 2.04 2ddfB1 GLU 406 HG2 0.21 0.28 -0.05 -0.04 2.34 2.74 2ddfB1 GLU 406 HG3 0.16 0.12 0.02 -0.04 2.34 2.60 2ddfB1 LEU 407 H 0.15 0.72 -0.15 -0.55 8.37 8.55 2ddfB1 LEU 407 HA 0.22 -0.01 0.37 -0.75 4.35 4.17 2ddfB1 LEU 407 HB2 0.17 0.14 0.03 -0.04 1.64 1.93 2ddfB1 LEU 407 HB3 0.02 -0.04 -0.06 -0.04 1.64 1.52 2ddfB1 LEU 407 HG -0.07 0.08 -0.03 -0.04 1.64 1.57 2ddfB1 LEU 407 HD13 -0.11 -0.02 -0.16 -0.04 0.93 0.60 2ddfB1 LEU 407 HD23 0.07 -0.02 -0.16 -0.04 0.89 0.74 2ddfB1 GLY 408 H 0.22 0.36 -0.60 -0.55 8.43 7.87 2ddfB1 GLY 408 HA2 0.26 -0.02 0.26 -0.51 4.01 4.00 2ddfB1 GLY 408 HA3 0.23 0.03 0.22 -0.51 4.01 3.97 2ddfB1 HIS 409 H -0.08 0.46 -0.12 -0.55 8.41 8.13 2ddfB1 HIS 409 HA 0.05 0.25 0.39 -0.75 4.63 4.57 2ddfB1 HIS 409 HB2 0.07 0.12 0.01 -0.04 3.26 3.42 2ddfB1 HIS 409 HB3 0.04 -0.12 -0.35 -0.04 3.20 2.73 2ddfB1 HIS 409 HD2 0.14 -0.10 -0.10 -0.04 6.97 6.87 2ddfB1 HIS 409 HE1 -0.50 -0.14 -0.16 -0.04 7.75 6.91 2ddfB1 ASN 410 H 0.25 0.38 -0.23 -0.55 8.53 8.38 2ddfB1 ASN 410 HA 0.16 0.25 0.58 -0.75 4.76 5.00 2ddfB1 ASN 410 HB2 0.30 0.11 0.11 -0.04 2.88 3.36 2ddfB1 ASN 410 HB3 0.15 -0.08 -0.09 -0.04 2.79 2.73 2ddfB1 ASN 410 HD21 0.13 0.17 0.04 -0.04 7.03 7.33 2ddfB1 ASN 410 HD22 0.16 0.48 0.19 -0.04 7.74 8.52 2ddfB1 PHE 411 H 0.43 0.54 -0.23 -0.55 8.34 8.53 2ddfB1 PHE 411 HA 0.01 0.03 0.61 -0.75 4.62 4.52 2ddfB1 PHE 411 HB2 0.04 0.10 0.11 -0.04 3.15 3.36 2ddfB1 PHE 411 HB3 -0.17 -0.10 0.12 -0.04 3.06 2.87 2ddfB1 PHE 411 HD2 -0.10 0.09 -0.03 -0.04 7.28 7.20 2ddfB1 PHE 411 HE2 -0.01 -0.03 -0.12 -0.04 7.38 7.17 2ddfB1 PHE 411 HZ -0.23 0.04 -0.12 -0.04 7.32 6.97 2ddfB1 GLY 412 H 0.14 0.48 -0.58 -0.55 8.43 7.92 2ddfB1 GLY 412 HA2 0.05 0.21 0.26 -0.51 4.01 4.02 2ddfB1 GLY 412 HA3 0.01 0.08 0.57 -0.51 4.01 4.17 2ddfB1 ALA 413 H 0.08 0.46 -0.06 -0.55 8.40 8.33 2ddfB1 ALA 413 HA 0.05 -0.05 0.41 -0.75 4.34 4.00 2ddfB1 ALA 413 HB3 0.05 0.00 -0.06 -0.04 1.41 1.35 2ddfB1 GLU 414 H 0.06 0.04 0.15 -0.55 8.60 8.30 2ddfB1 GLU 414 HA 0.10 0.22 0.77 -0.75 4.29 4.63 2ddfB1 GLU 414 HB2 -0.00 -0.03 0.15 -0.04 2.09 2.17 2ddfB1 GLU 414 HB3 0.03 0.00 0.02 -0.04 1.99 1.99 2ddfB1 GLU 414 HG2 0.05 -0.08 0.04 -0.04 2.34 2.30 2ddfB1 GLU 414 HG3 0.06 0.25 -0.15 -0.04 2.34 2.46 2ddfB1 HIS 415 H -0.03 0.08 0.09 -0.55 8.41 8.00 2ddfB1 HIS 415 HA 0.08 0.21 0.47 -0.75 4.63 4.64 2ddfB1 HIS 415 HB2 0.06 -0.10 0.09 -0.04 3.26 3.26 2ddfB1 HIS 415 HB3 0.02 0.13 0.08 -0.04 3.20 3.39 2ddfB1 HIS 415 HD2 0.16 0.10 -0.15 -0.04 6.97 7.03 2ddfB1 HIS 415 HE1 0.13 -0.05 0.02 -0.04 7.75 7.80 2ddfB1 ASP 416 H 0.18 0.37 -0.03 -0.55 8.40 8.37 2ddfB1 ASP 416 HA 0.12 0.00 0.54 -0.75 4.63 4.54 2ddfB1 ASP 416 HB2 0.25 -0.05 -0.11 -0.04 2.71 2.75 2ddfB1 ASP 416 HB3 0.22 0.19 0.02 -0.04 2.70 3.10 2ddfB1 PRO 417 HA 0.04 0.08 0.48 -0.51 4.44 4.53 2ddfB1 PRO 417 HB2 0.08 0.14 -0.18 -0.04 2.28 2.28 2ddfB1 PRO 417 HB3 0.06 0.03 0.05 -0.04 2.02 2.12 2ddfB1 PRO 417 HG2 0.10 -0.11 -0.13 -0.04 2.03 1.85 2ddfB1 PRO 417 HG3 0.07 0.02 0.01 -0.04 2.03 2.09 2ddfB1 PRO 417 HD2 0.12 0.04 0.09 -0.04 3.68 3.90 2ddfB1 PRO 417 HD3 0.08 0.16 0.13 -0.04 3.65 3.98 2ddfB1 ASP 418 H 0.01 0.07 0.12 -0.55 8.40 8.05 2ddfB1 ASP 418 HA 0.07 0.13 0.48 -0.75 4.63 4.56 2ddfB1 ASP 418 HB2 0.05 -0.04 0.09 -0.04 2.71 2.76 2ddfB1 ASP 418 HB3 -0.10 0.03 0.09 -0.04 2.70 2.68 2ddfB1 GLY 419 H 0.28 0.11 0.12 -0.55 8.43 8.39 2ddfB1 GLY 419 HA2 0.08 -0.02 0.31 -0.51 4.01 3.86 2ddfB1 GLY 419 HA3 0.07 0.08 0.57 -0.51 4.01 4.23 2ddfB1 LEU 420 H 0.05 0.21 0.19 -0.55 8.37 8.27 2ddfB1 LEU 420 HA 0.03 0.47 0.87 -0.75 4.35 4.98 2ddfB1 LEU 420 HB2 0.01 -0.03 -0.06 -0.04 1.64 1.52 2ddfB1 LEU 420 HB3 0.02 -0.04 0.09 -0.04 1.64 1.67 2ddfB1 LEU 420 HG 0.02 0.01 -0.25 -0.04 1.64 1.38 2ddfB1 LEU 420 HD13 -0.00 0.05 0.04 -0.04 0.93 0.98 2ddfB1 LEU 420 HD23 0.01 -0.02 -0.03 -0.04 0.89 0.80 2ddfB1 ALA 421 H 0.05 0.63 0.09 -0.55 8.40 8.63 2ddfB1 ALA 421 HA 0.04 0.10 0.46 -0.75 4.34 4.19 2ddfB1 ALA 421 HB3 0.07 0.05 -0.12 -0.04 1.41 1.36 2ddfB1 GLU 422 H 0.05 0.20 0.11 -0.55 8.60 8.42 2ddfB1 GLU 422 HA 0.06 0.12 0.45 -0.75 4.29 4.17 2ddfB1 GLU 422 HB2 0.03 0.05 0.14 -0.04 2.09 2.27 2ddfB1 GLU 422 HB3 0.04 -0.04 0.11 -0.04 1.99 2.07 2ddfB1 GLU 422 HG2 0.03 -0.06 -0.17 -0.04 2.34 2.10 2ddfB1 GLU 422 HG3 0.04 0.05 0.09 -0.04 2.34 2.47 2ddfB1 CYS 423 H 0.08 0.07 -0.29 -0.55 8.50 7.82 2ddfB1 CYS 423 HA 0.12 0.13 0.65 -0.75 4.58 4.73 2ddfB1 CYS 423 HB2 0.09 0.10 0.06 -0.04 2.97 3.18 2ddfB1 CYS 423 HB3 0.09 -0.02 0.20 -0.04 2.97 3.21 2ddfB1 ALA 424 H 0.13 0.31 -0.75 -0.55 8.40 7.54 2ddfB1 ALA 424 HA 0.12 0.06 0.49 -0.75 4.34 4.25 2ddfB1 ALA 424 HB3 0.18 0.03 -0.17 -0.04 1.41 1.42 2ddfB1 PRO 425 HA -0.00 0.01 0.44 -0.51 4.44 4.37 2ddfB1 PRO 425 HB2 -0.13 0.09 -0.18 -0.04 2.28 2.01 2ddfB1 PRO 425 HB3 -0.03 -0.03 0.06 -0.04 2.02 1.99 2ddfB1 PRO 425 HG2 -0.17 0.10 -0.02 -0.04 2.03 1.90 2ddfB1 PRO 425 HG3 0.16 0.11 0.03 -0.04 2.03 2.28 2ddfB1 PRO 425 HD2 -0.20 0.24 -0.03 -0.04 3.68 3.65 2ddfB1 PRO 425 HD3 0.24 0.01 -0.28 -0.04 3.65 3.57 2ddfB1 ASN 426 H -0.04 0.08 0.13 -0.55 8.53 8.16 2ddfB1 ASN 426 HA -0.09 0.22 0.66 -0.75 4.76 4.79 2ddfB1 ASN 426 HB2 -0.04 -0.07 0.15 -0.04 2.88 2.88 2ddfB1 ASN 426 HB3 -0.03 0.11 0.12 -0.04 2.79 2.95 2ddfB1 ASN 426 HD21 -0.01 0.06 -0.00 -0.04 7.03 7.03 2ddfB1 ASN 426 HD22 -0.01 0.06 0.03 -0.04 7.74 7.78 2ddfB1 GLU 427 H -0.09 0.21 0.15 -0.55 8.60 8.31 2ddfB1 GLU 427 HA -0.15 0.06 0.35 -0.75 4.29 3.80 2ddfB1 ASP 428 H -0.03 0.09 -0.08 -0.55 8.40 7.83 2ddfB1 ASP 428 HA -0.01 0.10 0.36 -0.75 4.63 4.33 2ddfB1 ASP 428 HB2 -0.02 -0.03 0.10 -0.04 2.71 2.72 2ddfB1 ASP 428 HB3 -0.02 0.01 -0.03 -0.04 2.70 2.62 2ddfB1 GLN 429 H -0.04 0.09 -0.66 -0.55 8.47 7.31 2ddfB1 GLN 429 HA -0.02 0.19 0.69 -0.75 4.36 4.46 2ddfB1 GLN 429 HB2 -0.04 -0.07 0.06 -0.04 2.15 2.06 2ddfB1 GLN 429 HB3 -0.02 0.05 0.16 -0.04 2.02 2.18 2ddfB1 GLN 429 HG2 -0.01 -0.02 -0.18 -0.04 2.40 2.14 2ddfB1 GLN 429 HG3 -0.01 -0.07 -0.01 -0.04 2.39 2.26 2ddfB1 GLN 429 HE21 0.00 0.01 0.02 -0.04 6.97 6.96 2ddfB1 GLN 429 HE22 -0.01 0.07 0.02 -0.04 7.69 7.73 2ddfB1 GLY 430 H -0.05 0.57 -0.26 -0.55 8.43 8.14 2ddfB1 GLY 430 HA2 -0.04 -0.07 0.29 -0.51 4.01 3.68 2ddfB1 GLY 430 HA3 -0.10 0.21 0.75 -0.51 4.01 4.35 2ddfB1 GLY 431 H -0.15 0.44 -0.21 -0.55 8.43 7.97 2ddfB1 GLY 431 HA2 -0.28 -0.01 -0.03 -0.51 4.01 3.18 2ddfB1 GLY 431 HA3 -0.31 -0.02 0.43 -0.51 4.01 3.60 2ddfB1 LYS 432 H -0.34 -0.01 0.06 -0.55 8.42 7.58 2ddfB1 LYS 432 HA -0.26 0.11 0.36 -0.75 4.32 3.77 2ddfB1 LYS 432 HB2 -0.30 -0.01 0.02 -0.04 1.87 1.53 2ddfB1 LYS 432 HB3 -0.33 0.04 0.13 -0.04 1.79 1.58 2ddfB1 LYS 432 HG2 -0.52 -0.13 0.06 -0.04 1.46 0.83 2ddfB1 LYS 432 HG3 -1.37 0.01 0.03 -0.04 1.46 0.08 2ddfB1 LYS 432 HD2 -0.53 0.02 0.01 -0.04 1.69 1.15 2ddfB1 LYS 432 HD3 -0.33 0.13 -0.21 -0.04 1.68 1.23 2ddfB1 LYS 432 HE2 -0.89 -0.10 0.03 -0.04 2.99 1.99 2ddfB1 LYS 432 HE3 -0.20 0.34 0.03 -0.04 2.99 3.12 2ddfB1 TYR 433 H 0.11 0.09 0.13 -0.55 8.29 8.07 2ddfB1 TYR 433 HA -0.05 0.51 0.60 -0.75 4.56 4.86 2ddfB1 TYR 433 HB2 0.06 -0.07 0.11 -0.04 3.06 3.11 2ddfB1 TYR 433 HB3 -0.01 -0.04 0.17 -0.04 2.98 3.05 2ddfB1 TYR 433 HD2 -0.00 0.11 -0.28 -0.04 7.15 6.94 2ddfB1 TYR 433 HE2 -0.01 0.06 -0.05 -0.04 6.85 6.81 2ddfB1 VAL 434 H -0.00 0.67 0.32 -0.55 8.24 8.68 2ddfB1 VAL 434 HA 0.03 0.08 0.25 -0.75 4.13 3.74 2ddfB1 VAL 434 HB -0.23 0.16 0.10 -0.04 2.12 2.10 2ddfB1 VAL 434 HG13 -0.72 -0.01 -0.17 -0.04 0.97 0.03 2ddfB1 VAL 434 HG23 -0.03 -0.03 0.01 -0.04 0.95 0.86 2ddfB1 MET 435 H 0.11 -0.04 -0.17 -0.55 8.47 7.82 2ddfB1 MET 435 HA 0.12 0.26 0.72 -0.75 4.52 4.87 2ddfB1 MET 435 HB2 0.15 -0.14 0.05 -0.04 2.15 2.18 2ddfB1 MET 435 HB3 0.08 0.10 0.09 -0.04 2.03 2.26 2ddfB1 MET 435 HG2 0.21 -0.11 -0.03 -0.04 2.63 2.66 2ddfB1 MET 435 HG3 0.15 0.02 -0.06 -0.04 2.56 2.64 2ddfB1 MET 435 HE3 -0.88 0.03 -0.21 -0.04 2.10 1.00 2ddfB1 TYR 436 H 0.28 0.43 -0.38 -0.55 8.29 8.06 2ddfB1 TYR 436 HA 0.07 0.06 0.47 -0.75 4.56 4.40 2ddfB1 TYR 436 HB2 0.05 0.05 0.13 -0.04 3.06 3.25 2ddfB1 TYR 436 HB3 0.01 0.09 0.02 -0.04 2.98 3.06 2ddfB1 TYR 436 HD2 0.02 0.14 -0.01 -0.04 7.15 7.25 2ddfB1 TYR 436 HE2 0.00 0.06 0.02 -0.04 6.85 6.90 2ddfB1 PRO 437 HA -0.61 0.14 0.38 -0.51 4.44 3.84 2ddfB1 PRO 437 HB2 -0.26 -0.02 -0.03 -0.04 2.28 1.92 2ddfB1 PRO 437 HB3 -0.47 0.03 0.10 -0.04 2.02 1.64 2ddfB1 PRO 437 HG2 -0.51 -0.06 0.04 -0.04 2.03 1.46 2ddfB1 PRO 437 HG3 -0.30 0.06 0.05 -0.04 2.03 1.79 2ddfB1 PRO 437 HD2 -1.80 0.02 0.12 -0.04 3.68 1.97 2ddfB1 PRO 437 HD3 -0.40 0.34 0.16 -0.04 3.65 3.70 2ddfB1 ILE 438 H -0.13 0.09 -0.24 -0.55 8.25 7.42 2ddfB1 ILE 438 HA -0.01 0.11 0.76 -0.75 4.18 4.29 2ddfB1 ILE 438 HB 0.29 -0.04 0.03 -0.04 1.89 2.13 2ddfB1 ILE 438 HG12 0.01 0.06 -0.05 -0.04 1.49 1.47 2ddfB1 ILE 438 HG13 -0.06 -0.07 -0.12 -0.04 1.21 0.93 2ddfB1 ILE 438 HG23 0.07 0.02 -0.12 -0.04 0.93 0.87 2ddfB1 ILE 438 HD13 0.10 -0.01 -0.01 -0.04 0.88 0.92 2ddfB1 ALA 439 H 0.00 0.10 0.07 -0.55 8.40 8.02 2ddfB1 ALA 439 HA -0.03 0.12 0.13 -0.75 4.34 3.80 2ddfB1 ALA 439 HB3 -0.00 0.01 0.04 -0.04 1.41 1.41 2ddfB1 VAL 440 H 0.04 0.22 0.13 -0.55 8.24 8.08 2ddfB1 VAL 440 HA 0.01 -0.01 0.53 -0.75 4.13 3.92 2ddfB1 VAL 440 HB 0.00 -0.21 0.04 -0.04 2.12 1.91 2ddfB1 VAL 440 HG13 -0.00 0.04 -0.09 -0.04 0.97 0.88 2ddfB1 VAL 440 HG23 0.02 0.08 0.03 -0.04 0.95 1.04 2ddfB1 SER 441 H 0.05 0.08 0.19 -0.55 8.46 8.23 2ddfB1 SER 441 HA 0.03 0.17 0.44 -0.75 4.49 4.38 2ddfB1 SER 441 HB2 0.02 0.02 0.07 -0.04 3.95 4.02 2ddfB1 SER 441 HB3 0.04 0.10 0.10 -0.04 3.93 4.13 2ddfB1 GLY 442 H 0.04 0.04 -0.18 -0.55 8.43 7.78 2ddfB1 GLY 442 HA2 0.00 0.09 0.20 -0.51 4.01 3.79 2ddfB1 GLY 442 HA3 0.00 0.20 0.61 -0.51 4.01 4.31 2ddfB1 ASP 443 H -0.00 -0.02 -0.28 -0.55 8.40 7.55 2ddfB1 ASP 443 HA -0.12 0.13 0.34 -0.75 4.63 4.23 2ddfB1 ASP 443 HB2 -0.20 -0.06 -0.02 -0.04 2.71 2.39 2ddfB1 ASP 443 HB3 -0.33 0.03 0.07 -0.04 2.70 2.43 2ddfB1 HIS 444 H 0.03 0.02 -0.45 -0.55 8.41 7.47 2ddfB1 HIS 444 HA -0.06 0.22 0.90 -0.75 4.63 4.95 2ddfB1 HIS 444 HB2 -0.10 -0.04 -0.02 -0.04 3.26 3.06 2ddfB1 HIS 444 HB3 -0.09 0.12 -0.09 -0.04 3.20 3.09 2ddfB1 HIS 444 HD2 -0.06 -0.15 -0.08 -0.04 6.97 6.64 2ddfB1 HIS 444 HE1 -0.05 0.00 -0.04 -0.04 7.75 7.62 2ddfB1 GLU 445 H 0.02 0.13 0.14 -0.55 8.60 8.34 2ddfB1 GLU 445 HA -0.03 0.06 0.21 -0.75 4.29 3.78 2ddfB1 ASN 446 H -0.13 0.67 -0.04 -0.55 8.53 8.49 2ddfB1 ASN 446 HA -0.13 0.07 0.38 -0.75 4.76 4.33 2ddfB1 ASN 446 HB2 -0.47 0.18 -0.63 -0.04 2.88 1.91 2ddfB1 ASN 446 HB3 -1.10 -0.14 -0.23 -0.04 2.79 1.29 2ddfB1 ASN 446 HD21 -0.22 0.20 -0.03 -0.04 7.03 6.93 2ddfB1 ASN 446 HD22 -0.47 0.66 -0.26 -0.04 7.74 7.64 2ddfB1 ASN 447 H -0.07 0.32 -0.46 -0.55 8.53 7.77 2ddfB1 ASN 447 HA -0.07 0.19 0.22 -0.75 4.76 4.34 2ddfB1 ASN 447 HB2 -0.02 0.21 0.04 -0.04 2.88 3.08 2ddfB1 ASN 447 HB3 -0.01 -0.06 -0.05 -0.04 2.79 2.62 2ddfB1 ASN 447 HD21 -0.09 -0.20 0.01 -0.04 7.03 6.72 2ddfB1 ASN 447 HD22 -0.11 0.61 -0.06 -0.04 7.74 8.15 2ddfB1 LYS 448 H -0.05 0.25 -0.35 -0.55 8.42 7.72 2ddfB1 LYS 448 HA -0.08 0.11 0.68 -0.75 4.32 4.27 2ddfB1 LYS 448 HB2 -0.04 0.07 0.05 -0.04 1.87 1.92 2ddfB1 LYS 448 HB3 -0.04 -0.01 0.15 -0.04 1.79 1.86 2ddfB1 LYS 448 HG2 -0.02 -0.01 -0.05 -0.04 1.46 1.34 2ddfB1 LYS 448 HG3 -0.03 -0.10 -0.14 -0.04 1.46 1.15 2ddfB1 LYS 448 HD2 -0.02 0.01 -0.02 -0.04 1.69 1.62 2ddfB1 LYS 448 HD3 -0.02 0.04 -0.01 -0.04 1.68 1.65 2ddfB1 LYS 448 HE2 -0.01 0.03 -0.00 -0.04 2.99 2.96 2ddfB1 LYS 448 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.89 2ddfB1 MET 449 H -0.06 0.47 -0.34 -0.55 8.47 7.99 2ddfB1 MET 449 HA -0.10 0.20 0.86 -0.75 4.52 4.73 2ddfB1 MET 449 HB2 0.15 0.10 0.04 -0.04 2.15 2.40 2ddfB1 MET 449 HB3 0.18 0.03 0.02 -0.04 2.03 2.21 2ddfB1 MET 449 HG2 -0.01 0.08 -0.01 -0.04 2.63 2.65 2ddfB1 MET 449 HG3 -0.01 -0.00 -0.29 -0.04 2.56 2.21 2ddfB1 MET 449 HE3 -0.00 0.04 -0.13 -0.04 2.10 1.97 2ddfB1 PHE 450 H 0.04 0.22 0.12 -0.55 8.34 8.17 2ddfB1 PHE 450 HA 0.00 -0.03 0.88 -0.75 4.62 4.73 2ddfB1 PHE 450 HB2 -0.21 0.05 0.07 -0.04 3.15 3.03 2ddfB1 PHE 450 HB3 -0.00 -0.01 -0.04 -0.04 3.06 2.97 2ddfB1 PHE 450 HD2 -0.14 -0.03 -0.04 -0.04 7.28 7.02 2ddfB1 PHE 450 HE2 -0.47 0.03 -0.13 -0.04 7.38 6.77 2ddfB1 PHE 450 HZ -0.31 0.09 -0.13 -0.04 7.32 6.92 2ddfB1 SER 451 H -0.03 0.02 0.17 -0.55 8.46 8.07 2ddfB1 SER 451 HA -1.42 0.23 0.54 -0.75 4.49 3.09 2ddfB1 SER 451 HB2 -0.24 -0.02 0.22 -0.04 3.95 3.87 2ddfB1 SER 451 HB3 -0.17 0.13 0.18 -0.04 3.93 4.02 2ddfB1 GLN 452 H -0.25 0.22 0.14 -0.55 8.47 8.04 2ddfB1 GLN 452 HA -0.05 0.17 0.55 -0.75 4.36 4.28 2ddfB1 GLN 452 HB2 -0.04 -0.07 0.07 -0.04 2.15 2.07 2ddfB1 GLN 452 HB3 -0.02 0.05 -0.01 -0.04 2.02 2.00 2ddfB1 GLN 452 HG2 -0.07 0.01 0.08 -0.04 2.40 2.38 2ddfB1 GLN 452 HG3 -0.02 0.02 0.03 -0.04 2.39 2.38 2ddfB1 GLN 452 HE21 -0.04 0.05 -0.02 -0.04 6.97 6.91 2ddfB1 GLN 452 HE22 -0.05 0.01 0.00 -0.04 7.69 7.61 2ddfB1 CYS 453 H -0.02 0.05 -0.14 -0.55 8.50 7.85 2ddfB1 CYS 453 HA 0.03 0.12 0.42 -0.75 4.58 4.39 2ddfB1 CYS 453 HB2 0.05 -0.04 0.05 -0.04 2.97 3.00 2ddfB1 CYS 453 HB3 0.05 0.11 -0.02 -0.04 2.97 3.08 2ddfB1 SER 454 H 0.06 -0.01 -0.25 -0.55 8.46 7.71 2ddfB1 SER 454 HA 0.10 0.09 0.43 -0.75 4.49 4.35 2ddfB1 SER 454 HB2 0.24 0.02 0.10 -0.04 3.95 4.27 2ddfB1 SER 454 HB3 0.28 0.09 -0.04 -0.04 3.93 4.22 2ddfB1 LYS 455 H 0.11 0.47 -0.22 -0.55 8.42 8.22 2ddfB1 LYS 455 HA 0.52 0.01 0.38 -0.75 4.32 4.48 2ddfB1 LYS 455 HB2 0.08 0.04 0.13 -0.04 1.87 2.09 2ddfB1 LYS 455 HB3 0.22 0.19 0.07 -0.04 1.79 2.23 2ddfB1 LYS 455 HG2 0.02 -0.05 -0.08 -0.04 1.46 1.31 2ddfB1 LYS 455 HG3 0.05 0.14 -0.13 -0.04 1.46 1.48 2ddfB1 LYS 455 HD2 -0.04 -0.09 -0.11 -0.04 1.69 1.40 2ddfB1 LYS 455 HD3 -0.03 0.06 -0.04 -0.04 1.68 1.64 2ddfB1 LYS 455 HE2 -0.29 -0.06 -0.11 -0.04 2.99 2.48 2ddfB1 LYS 455 HE3 -0.12 0.11 -0.09 -0.04 2.99 2.85 2ddfB1 GLN 456 H 0.08 0.41 -0.25 -0.55 8.47 8.15 2ddfB1 GLN 456 HA 0.07 0.04 0.47 -0.75 4.36 4.19 2ddfB1 GLN 456 HB2 0.03 0.05 0.15 -0.04 2.15 2.34 2ddfB1 GLN 456 HB3 0.04 0.10 0.15 -0.04 2.02 2.28 2ddfB1 GLN 456 HG2 0.03 0.01 -0.10 -0.04 2.40 2.30 2ddfB1 GLN 456 HG3 0.01 -0.02 0.05 -0.04 2.39 2.39 2ddfB1 GLN 456 HE21 0.02 -0.05 -0.01 -0.04 6.97 6.88 2ddfB1 GLN 456 HE22 0.02 0.04 -0.04 -0.04 7.69 7.67 2ddfB1 SER 457 H 0.05 0.34 -0.13 -0.55 8.46 8.18 2ddfB1 SER 457 HA 0.01 0.04 0.41 -0.75 4.49 4.19 2ddfB1 SER 457 HB2 0.03 0.03 0.03 -0.04 3.95 4.00 2ddfB1 SER 457 HB3 0.01 0.13 -0.09 -0.04 3.93 3.94 2ddfB1 ILE 458 H 0.00 0.55 -0.09 -0.55 8.25 8.17 2ddfB1 ILE 458 HA -0.15 0.32 0.45 -0.75 4.18 4.05 2ddfB1 ILE 458 HB -0.33 -0.02 0.09 -0.04 1.89 1.59 2ddfB1 ILE 458 HG12 -0.07 0.15 -0.18 -0.04 1.49 1.35 2ddfB1 ILE 458 HG13 -0.07 -0.03 -0.04 -0.04 1.21 1.03 2ddfB1 ILE 458 HG23 -1.19 -0.01 -0.08 -0.04 0.93 -0.39 2ddfB1 ILE 458 HD13 -0.35 -0.04 -0.09 -0.04 0.88 0.36 2ddfB1 TYR 459 H 0.11 0.76 -0.03 -0.55 8.29 8.57 2ddfB1 TYR 459 HA -0.16 -0.05 0.47 -0.75 4.56 4.06 2ddfB1 TYR 459 HB2 0.11 0.15 0.16 -0.04 3.06 3.44 2ddfB1 TYR 459 HB3 -0.02 0.07 0.15 -0.04 2.98 3.14 2ddfB1 TYR 459 HD2 0.00 0.01 -0.11 -0.04 7.15 7.01 2ddfB1 TYR 459 HE2 -0.79 -0.03 -0.03 -0.04 6.85 5.96 2ddfB1 LYS 460 H 0.02 0.42 -0.31 -0.55 8.42 8.00 2ddfB1 LYS 460 HA -0.12 -0.05 0.40 -0.75 4.32 3.79 2ddfB1 THR 461 H -0.14 0.48 -0.03 -0.55 8.28 8.04 2ddfB1 THR 461 HA -0.17 0.01 0.49 -0.75 4.39 3.96 2ddfB1 THR 461 HB -0.19 0.14 0.30 -0.04 4.32 4.52 2ddfB1 THR 461 HG23 -0.24 -0.05 -0.06 -0.04 1.22 0.83 2ddfB1 ILE 462 H -0.36 0.69 -0.07 -0.55 8.25 7.97 2ddfB1 ILE 462 HA -0.52 -0.03 0.28 -0.75 4.18 3.15 2ddfB1 ILE 462 HB -0.47 0.07 0.20 -0.04 1.89 1.64 2ddfB1 ILE 462 HG12 -0.26 -0.05 -0.01 -0.04 1.49 1.13 2ddfB1 ILE 462 HG13 -0.44 0.19 0.05 -0.04 1.21 0.98 2ddfB1 ILE 462 HG23 -0.51 -0.02 -0.13 -0.04 0.93 0.24 2ddfB1 ILE 462 HD13 -0.99 -0.02 -0.06 -0.04 0.88 -0.24 2ddfB1 GLU 463 H -0.52 0.73 0.03 -0.55 8.60 8.29 2ddfB1 GLU 463 HA -0.28 -0.05 0.39 -0.75 4.29 3.61 2ddfB1 SER 464 H -0.25 0.43 -0.40 -0.55 8.46 7.69 2ddfB1 SER 464 HA -0.14 0.10 0.91 -0.75 4.49 4.60 2ddfB1 SER 464 HB2 -0.11 -0.09 0.11 -0.04 3.95 3.82 2ddfB1 SER 464 HB3 -0.12 -0.07 0.05 -0.04 3.93 3.75 2ddfB1 LYS 465 H -0.31 0.59 0.15 -0.55 8.42 8.30 2ddfB1 LYS 465 HA -0.20 0.13 0.89 -0.75 4.32 4.38 2ddfB1 LYS 465 HB2 -0.36 0.17 0.04 -0.04 1.87 1.69 2ddfB1 LYS 465 HB3 -0.31 -0.08 -0.02 -0.04 1.79 1.33 2ddfB1 LYS 465 HG2 -0.13 -0.00 -0.05 -0.04 1.46 1.24 2ddfB1 LYS 465 HG3 -0.15 -0.07 -0.21 -0.04 1.46 0.99 2ddfB1 LYS 465 HD2 -0.14 -0.06 0.01 -0.04 1.69 1.46 2ddfB1 LYS 465 HD3 -0.16 -0.03 -0.04 -0.04 1.68 1.41 2ddfB1 LYS 465 HE2 -0.05 -0.01 -0.03 -0.04 2.99 2.86 2ddfB1 LYS 465 HE3 -0.06 -0.09 -0.03 -0.04 2.99 2.77 2ddfB1 ALA 466 H -0.43 0.56 0.14 -0.55 8.40 8.13 2ddfB1 ALA 466 HA -1.04 -0.02 0.44 -0.75 4.34 2.97 2ddfB1 ALA 466 HB3 -0.15 0.05 0.11 -0.04 1.41 1.38 2ddfB1 GLN 467 H -0.12 0.17 -0.14 -0.55 8.47 7.83 2ddfB1 GLN 467 HA -0.01 0.04 0.41 -0.75 4.36 4.04 2ddfB1 GLU 468 H -0.12 0.06 -0.55 -0.55 8.60 7.45 2ddfB1 GLU 468 HA -0.04 -0.00 0.35 -0.75 4.29 3.84 2ddfB1 GLU 468 HB2 -0.08 -0.01 0.11 -0.04 2.09 2.07 2ddfB1 GLU 468 HB3 -0.10 0.13 0.14 -0.04 1.99 2.13 2ddfB1 GLU 468 HG2 -0.03 0.02 -0.17 -0.04 2.34 2.12 2ddfB1 GLU 468 HG3 -0.04 -0.08 0.04 -0.04 2.34 2.23 2ddfB1 CYS 469 H -0.04 0.27 0.02 -0.55 8.50 8.21 2ddfB1 CYS 469 HA 0.04 0.19 0.85 -0.75 4.58 4.91 2ddfB1 CYS 469 HB2 0.03 -0.05 0.11 -0.04 2.97 3.03 2ddfB1 CYS 469 HB3 0.01 0.03 -0.28 -0.04 2.97 2.69 2ddfB1 PHE 470 H 0.16 0.29 0.22 -0.55 8.34 8.45 2ddfB1 PHE 470 HA -0.01 0.11 0.66 -0.75 4.62 4.63 2ddfB1 PHE 470 HB2 0.03 0.12 0.12 -0.04 3.15 3.38 2ddfB1 PHE 470 HB3 0.05 -0.16 -0.37 -0.04 3.06 2.53 2ddfB1 PHE 470 HD2 0.10 0.02 -0.23 -0.04 7.28 7.13 2ddfB1 PHE 470 HE2 -0.08 -0.02 -0.13 -0.04 7.38 7.11 2ddfB1 PHE 470 HZ -0.75 0.00 -0.12 -0.04 7.32 6.42 2ddfB1 GLN 471 H 0.04 0.60 0.38 -0.55 8.47 8.94 2ddfB1 GLN 471 HA 0.05 0.16 0.87 -0.75 4.36 4.69 2ddfB1 GLN 471 HB2 -0.00 0.02 0.09 -0.04 2.15 2.22 2ddfB1 GLN 471 HB3 0.01 -0.07 0.18 -0.04 2.02 2.10 2ddfB1 GLN 471 HG2 0.03 0.01 -0.10 -0.04 2.40 2.30 2ddfB1 GLN 471 HG3 0.04 0.18 -0.36 -0.04 2.39 2.20 2ddfB1 GLN 471 HE21 -0.00 -0.04 0.04 -0.04 6.97 6.92 2ddfB1 GLN 471 HE22 0.01 0.10 0.00 -0.04 7.69 7.76 2ddfB1 GLU 472 H 0.01 0.08 0.14 -0.55 8.60 8.28 2ddfB1 GLU 472 HA -0.02 0.27 0.82 -0.75 4.29 4.61 2ddfB1 ARG 473 H -0.02 0.17 0.05 -0.55 8.46 8.10 2ddfB1 ARG 473 HA -0.02 0.14 0.29 -0.75 4.34 4.00 2ddfB1 ARG 473 HB2 -0.02 -0.01 0.08 -0.04 1.90 1.91 2ddfB1 ARG 473 HB3 -0.01 0.01 0.03 -0.04 1.80 1.78 2ddfB1 ARG 473 HG2 -0.03 0.03 -0.09 -0.04 1.67 1.55 2ddfB1 ARG 473 HG3 -0.03 0.05 -0.01 -0.04 1.67 1.64 2ddfB1 ARG 473 HD2 -0.01 -0.03 -0.00 -0.04 3.22 3.14 2ddfB1 ARG 473 HD3 -0.01 -0.02 -0.02 -0.04 3.22 3.13