============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. PHE 5 1.000 -42.355 40.505 18.657 -99.200 -91.000 PHE 10 1.000 -46.335 40.465 13.584 -99.200 -91.000 TYR 17 0.840 -55.057 43.165 4.063 -99.200 -91.000 TYR 18 0.840 -51.710 36.576 -0.063 -99.200 -91.000 TRP 19 1.040 -51.213 43.319 -7.956 -99.200 -91.000 TRP6 19 1.020 -52.340 45.362 -7.827 -99.200 -91.000 TYR 38 0.840 -41.267 45.426 22.919 -99.200 -91.000 TRP 47 1.040 -42.781 48.450 12.814 -99.200 -91.000 TRP6 47 1.020 -44.194 46.584 12.968 -99.200 -91.000 TYR 51 0.840 -43.460 46.686 -2.958 -99.200 -91.000 TYR 68 0.840 -41.637 58.952 -7.736 -99.200 -91.000 TYR 72 0.840 -52.624 53.334 4.511 -99.200 -91.000 PHE 100 1.000 -55.049 61.665 -3.507 -99.200 -91.000 TYR 101 0.840 -57.917 58.283 -3.590 -99.200 -91.000 TYR 110 0.840 -45.357 57.827 6.263 -99.200 -91.000 HIS 122 0.900 -37.636 49.664 -4.459 -99.200 -91.000 PHE 126 1.000 -42.773 51.150 9.405 -99.200 -91.000 PHE 130 1.000 -46.852 48.777 22.432 -99.200 -91.000 HIS 153 0.900 -50.688 63.768 -4.505 -99.200 -91.000 PHE 154 1.000 -47.607 55.992 -4.506 -99.200 -91.000 TYR 155 0.840 -54.188 57.739 1.816 -99.200 -91.000 TYR 163 0.840 -62.104 38.390 1.380 -99.200 -91.000 TYR 166 0.840 -49.850 33.080 -2.267 -99.200 -91.000 TYR 173 0.840 -58.561 40.319 -5.346 -99.200 -91.000 TYR 186 0.840 -49.563 40.060 8.624 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2x12B1 THR 236 HA -0.07 -0.02 0.19 -0.75 4.39 3.73 2x12B1 THR 236 HB -0.05 -0.03 0.13 -0.04 4.32 4.33 2x12B1 THR 236 HG23 -0.03 0.01 0.04 -0.04 1.22 1.20 2x12B1 LYS 237 H -0.08 0.12 0.15 -0.55 8.42 8.06 2x12B1 LYS 237 HA -0.16 0.32 0.80 -0.75 4.32 4.53 2x12B1 LYS 237 HB2 -0.11 -0.02 -0.02 -0.04 1.87 1.68 2x12B1 LYS 237 HB3 -0.14 0.04 -0.10 -0.04 1.79 1.55 2x12B1 LYS 237 HG2 -0.12 -0.04 -0.18 -0.04 1.46 1.08 2x12B1 LYS 237 HG3 -0.09 -0.03 0.01 -0.04 1.46 1.31 2x12B1 LYS 237 HD2 -0.08 0.01 -0.06 -0.04 1.69 1.52 2x12B1 LYS 237 HD3 -0.10 0.03 -0.13 -0.04 1.68 1.43 2x12B1 LYS 237 HE2 -0.08 -0.04 -0.06 -0.04 2.99 2.77 2x12B1 LYS 237 HE3 -0.06 0.01 -0.04 -0.04 2.99 2.86 2x12B1 THR 238 H -0.17 0.57 0.39 -0.55 8.28 8.53 2x12B1 THR 238 HA -0.20 0.15 1.00 -0.75 4.39 4.59 2x12B1 THR 238 HB -0.36 -0.03 0.12 -0.04 4.32 4.00 2x12B1 THR 238 HG23 -0.41 0.03 -0.07 -0.04 1.22 0.73 2x12B1 THR 239 H -0.26 0.17 0.18 -0.55 8.28 7.82 2x12B1 THR 239 HA -0.33 0.31 1.18 -0.75 4.39 4.79 2x12B1 THR 239 HB -0.15 -0.03 0.12 -0.04 4.32 4.22 2x12B1 THR 239 HG23 -0.12 -0.00 -0.17 -0.04 1.22 0.88 2x12B1 PHE 240 H -0.26 0.80 0.42 -0.55 8.34 8.75 2x12B1 PHE 240 HA -0.20 0.16 0.93 -0.75 4.62 4.75 2x12B1 PHE 240 HB2 -0.15 -0.06 0.11 -0.04 3.15 3.02 2x12B1 PHE 240 HB3 -0.40 0.03 0.01 -0.04 3.06 2.67 2x12B1 PHE 240 HD2 -0.15 -0.02 -0.03 -0.04 7.28 7.04 2x12B1 PHE 240 HE2 -0.17 0.16 -0.06 -0.04 7.38 7.27 2x12B1 PHE 240 HZ -0.15 -0.01 -0.03 -0.04 7.32 7.09 2x12B1 THR 241 H -0.17 0.18 0.19 -0.55 8.28 7.93 2x12B1 THR 241 HA -0.09 0.41 0.86 -0.75 4.39 4.81 2x12B1 THR 241 HB -0.07 0.01 0.28 -0.04 4.32 4.50 2x12B1 THR 241 HG23 -0.06 0.03 -0.12 -0.04 1.22 1.03 2x12B1 ILE 242 H -0.11 0.28 0.23 -0.55 8.25 8.10 2x12B1 ILE 242 HA -0.19 0.10 0.23 -0.75 4.18 3.57 2x12B1 ILE 242 HB -0.06 0.00 0.10 -0.04 1.89 1.89 2x12B1 ILE 242 HG12 -0.06 0.08 0.02 -0.04 1.49 1.49 2x12B1 ILE 242 HG13 -0.08 -0.02 0.14 -0.04 1.21 1.21 2x12B1 ILE 242 HG23 -0.22 0.02 -0.05 -0.04 0.93 0.64 2x12B1 ILE 242 HD13 -0.01 -0.01 0.18 -0.04 0.88 1.00 2x12B1 SER 243 H -0.12 0.09 -0.26 -0.55 8.46 7.63 2x12B1 SER 243 HA -0.02 0.09 0.22 -0.75 4.49 4.01 2x12B1 SER 243 HB2 -0.02 0.05 0.14 -0.04 3.95 4.08 2x12B1 SER 243 HB3 -0.03 0.00 0.10 -0.04 3.93 3.97 2x12B1 ASP 244 H -0.40 0.69 -0.49 -0.55 8.40 7.65 2x12B1 ASP 244 HA -0.13 0.14 0.90 -0.75 4.63 4.79 2x12B1 ASP 244 HB2 -0.55 0.09 0.16 -0.04 2.71 2.37 2x12B1 ASP 244 HB3 -0.25 -0.02 0.20 -0.04 2.70 2.59 2x12B1 PHE 245 H -0.19 0.83 0.10 -0.55 8.34 8.53 2x12B1 PHE 245 HA -0.00 0.14 1.11 -0.75 4.62 5.12 2x12B1 PHE 245 HB2 0.15 0.05 -0.06 -0.04 3.15 3.25 2x12B1 PHE 245 HB3 0.20 0.07 0.12 -0.04 3.06 3.40 2x12B1 PHE 245 HD2 -0.23 0.05 -0.13 -0.04 7.28 6.93 2x12B1 PHE 245 HE2 -0.13 -0.04 -0.26 -0.04 7.38 6.91 2x12B1 PHE 245 HZ 0.03 -0.04 -0.25 -0.04 7.32 7.03 2x12B1 SER 246 H 0.09 0.08 -0.04 -0.55 8.46 8.05 2x12B1 SER 246 HA 0.17 0.02 0.36 -0.75 4.49 4.29 2x12B1 SER 246 HB2 0.06 -0.01 -0.09 -0.04 3.95 3.87 2x12B1 SER 246 HB3 0.07 -0.01 0.04 -0.04 3.93 3.98 2x12B1 ASN 247 H 0.09 -0.06 -0.45 -0.55 8.53 7.56 2x12B1 ASN 247 HA 0.05 0.01 0.12 -0.75 4.76 4.19 2x12B1 ASN 247 HB2 0.05 -0.04 0.06 -0.04 2.88 2.91 2x12B1 ASN 247 HB3 0.03 0.01 -0.01 -0.04 2.79 2.78 2x12B1 ASN 247 HD21 0.02 -0.01 0.01 -0.04 7.03 7.01 2x12B1 ASN 247 HD22 0.02 -0.05 0.04 -0.04 7.74 7.71 2x12B1 GLY 248 H 0.08 0.11 0.00 -0.55 8.43 8.08 2x12B1 GLY 248 HA2 0.02 0.07 0.96 -0.51 4.01 4.55 2x12B1 GLY 248 HA3 0.04 0.17 0.34 -0.51 4.01 4.05 2x12B1 GLY 249 H -0.01 0.01 0.13 -0.55 8.43 8.01 2x12B1 GLY 249 HA2 -0.09 -0.09 0.36 -0.51 4.01 3.69 2x12B1 GLY 249 HA3 -0.08 0.10 0.23 -0.51 4.01 3.75 2x12B1 THR 250 H -0.57 0.38 0.33 -0.55 8.28 7.87 2x12B1 THR 250 HA -0.28 0.14 -0.00 -0.75 4.39 3.49 2x12B1 THR 250 HB -0.47 -0.09 0.08 -0.04 4.32 3.79 2x12B1 THR 250 HG23 -0.56 0.06 -0.11 -0.04 1.22 0.58 2x12B1 GLN 251 H -0.20 0.17 0.22 -0.55 8.47 8.11 2x12B1 GLN 251 HA -0.10 0.17 1.04 -0.75 4.36 4.71 2x12B1 GLN 251 HB2 0.20 -0.01 0.11 -0.04 2.15 2.41 2x12B1 GLN 251 HB3 -0.00 -0.02 0.07 -0.04 2.02 2.02 2x12B1 GLN 251 HG2 -0.65 -0.00 -0.04 -0.04 2.40 1.67 2x12B1 GLN 251 HG3 0.02 0.13 0.23 -0.04 2.39 2.73 2x12B1 GLN 251 HE21 0.02 0.03 -0.02 -0.04 6.97 6.95 2x12B1 GLN 251 HE22 -0.05 -0.03 0.02 -0.04 7.69 7.60 2x12B1 TYR 252 H -0.02 0.56 0.39 -0.55 8.29 8.67 2x12B1 TYR 252 HA 0.06 0.32 0.90 -0.75 4.56 5.08 2x12B1 TYR 252 HB2 -0.03 -0.10 -0.06 -0.04 3.06 2.83 2x12B1 TYR 252 HB3 0.01 0.03 -0.11 -0.04 2.98 2.87 2x12B1 TYR 252 HD2 -0.06 0.00 -0.35 -0.04 7.15 6.70 2x12B1 TYR 252 HE2 -0.10 -0.02 -0.15 -0.04 6.85 6.53 2x12B1 TYR 253 H 0.41 0.50 0.38 -0.55 8.29 9.02 2x12B1 TYR 253 HA 0.12 0.15 0.95 -0.75 4.56 5.03 2x12B1 TYR 253 HB2 0.11 0.00 -0.11 -0.04 3.06 3.01 2x12B1 TYR 253 HB3 0.04 0.01 0.02 -0.04 2.98 3.00 2x12B1 TYR 253 HD2 -0.25 0.13 -0.26 -0.04 7.15 6.73 2x12B1 TYR 253 HE2 -0.62 0.04 -0.13 -0.04 6.85 6.10 2x12B1 TRP 254 H 0.40 0.70 0.37 -0.55 7.97 8.89 2x12B1 TRP 254 HA 0.12 0.19 0.99 -0.75 4.62 5.16 2x12B1 TRP 254 HB2 0.08 0.44 0.01 -0.04 3.23 3.72 2x12B1 TRP 254 HB3 0.08 -0.05 0.13 -0.04 3.23 3.35 2x12B1 TRP 254 HD1 0.03 -0.02 -0.13 -0.04 7.22 7.06 2x12B1 TRP 254 HE1 0.01 -0.02 -0.04 -0.04 10.20 10.11 2x12B1 TRP 254 HE3 0.06 0.20 0.12 -0.04 7.59 7.92 2x12B1 TRP 254 HZ2 0.01 -0.00 0.09 -0.04 7.44 7.50 2x12B1 TRP 254 HZ3 0.02 -0.03 -0.14 -0.04 7.13 6.93 2x12B1 TRP 254 HH2 0.01 0.11 0.07 -0.04 7.19 7.34 2x12B1 ALA 255 H -0.44 0.23 0.08 -0.55 8.40 7.73 2x12B1 ALA 255 HA -0.37 0.19 0.49 -0.75 4.34 3.89 2x12B1 ALA 255 HB3 -0.90 -0.03 -0.30 -0.04 1.41 0.13 2x12B1 GLY 256 H -0.36 0.15 -0.07 -0.55 8.43 7.60 2x12B1 GLY 256 HA2 -1.01 0.24 0.80 -0.51 4.01 3.53 2x12B1 GLY 256 HA3 -0.16 0.01 0.39 -0.51 4.01 3.74 2x12B1 GLY 257 H -0.08 0.17 0.09 -0.55 8.43 8.06 2x12B1 GLY 257 HA2 -0.12 0.22 0.73 -0.51 4.01 4.33 2x12B1 GLY 257 HA3 -0.06 0.05 0.39 -0.51 4.01 3.87 2x12B1 ASN 258 H -0.25 0.07 -0.69 -0.55 8.53 7.11 2x12B1 ASN 258 HA -0.11 0.18 0.78 -0.75 4.76 4.86 2x12B1 ASN 258 HB2 -0.07 0.07 -0.38 -0.04 2.88 2.47 2x12B1 ASN 258 HB3 -0.09 0.02 0.11 -0.04 2.79 2.78 2x12B1 ASN 258 HD21 -0.03 0.05 -0.06 -0.04 7.03 6.95 2x12B1 ASN 258 HD22 -0.03 0.03 -0.04 -0.04 7.74 7.66 2x12B1 ALA 259 H -0.17 0.27 -0.01 -0.55 8.40 7.95 2x12B1 ALA 259 HA -0.49 0.06 0.35 -0.75 4.34 3.51 2x12B1 ALA 259 HB3 -0.06 0.05 0.04 -0.04 1.41 1.40 2x12B1 ASN 260 H -0.09 0.02 -0.64 -0.55 8.53 7.27 2x12B1 ASN 260 HA -0.03 0.20 0.90 -0.75 4.76 5.07 2x12B1 ASN 260 HB2 -0.04 -0.00 0.01 -0.04 2.88 2.81 2x12B1 ASN 260 HB3 -0.02 0.03 0.15 -0.04 2.79 2.91 2x12B1 ASN 260 HD21 -0.01 0.02 -0.03 -0.04 7.03 6.97 2x12B1 ASN 260 HD22 -0.02 0.01 -0.01 -0.04 7.74 7.68 2x12B1 ASN 261 H -0.10 0.50 -0.21 -0.55 8.53 8.19 2x12B1 ASN 261 HA -0.01 0.21 0.92 -0.75 4.76 5.13 2x12B1 ASN 261 HB2 -0.02 -0.06 -0.12 -0.04 2.88 2.63 2x12B1 ASN 261 HB3 -0.03 -0.05 0.20 -0.04 2.79 2.87 2x12B1 ASN 261 HD21 0.02 -0.03 0.01 -0.04 7.03 7.00 2x12B1 ASN 261 HD22 0.01 0.08 0.13 -0.04 7.74 7.92 2x12B1 LEU 262 H 0.01 0.16 -0.07 -0.55 8.37 7.93 2x12B1 LEU 262 HA -0.01 0.12 0.36 -0.75 4.35 4.07 2x12B1 LEU 262 HB2 0.08 0.13 0.07 -0.04 1.64 1.88 2x12B1 LEU 262 HB3 0.08 -0.02 -0.17 -0.04 1.64 1.48 2x12B1 LEU 262 HG 0.00 -0.03 -0.27 -0.04 1.64 1.31 2x12B1 LEU 262 HD13 -0.21 0.02 -0.09 -0.04 0.93 0.61 2x12B1 LEU 262 HD23 0.05 -0.00 -0.17 -0.04 0.89 0.73 2x12B1 LYS 263 H 0.21 0.47 0.34 -0.55 8.42 8.89 2x12B1 LYS 263 HA 0.32 0.10 0.80 -0.75 4.32 4.78 2x12B1 LYS 263 HB2 0.25 0.10 0.09 -0.04 1.87 2.28 2x12B1 LYS 263 HB3 0.22 -0.06 -0.08 -0.04 1.79 1.83 2x12B1 LYS 263 HG2 0.16 -0.06 -0.04 -0.04 1.46 1.48 2x12B1 LYS 263 HG3 0.19 0.14 -0.03 -0.04 1.46 1.72 2x12B1 LYS 263 HD2 0.11 0.19 -0.10 -0.04 1.69 1.85 2x12B1 LYS 263 HD3 0.15 -0.07 -0.05 -0.04 1.68 1.67 2x12B1 LYS 263 HE2 0.09 0.02 -0.12 -0.04 2.99 2.93 2x12B1 LYS 263 HE3 0.10 -0.02 -0.05 -0.04 2.99 2.98 2x12B1 ASN 264 H 0.21 0.22 0.13 -0.55 8.53 8.54 2x12B1 ASN 264 HA 0.04 0.20 0.89 -0.75 4.76 5.13 2x12B1 ASN 264 HB2 -0.11 -0.00 0.02 -0.04 2.88 2.74 2x12B1 ASN 264 HB3 0.10 0.02 0.17 -0.04 2.79 3.04 2x12B1 ASN 264 HD21 -0.01 0.06 0.03 -0.04 7.03 7.07 2x12B1 ASN 264 HD22 0.07 -0.04 0.01 -0.04 7.74 7.74 2x12B1 PRO 265 HA 0.06 0.25 0.66 -0.51 4.44 4.89 2x12B1 PRO 265 HB2 0.25 -0.02 -0.03 -0.04 2.28 2.44 2x12B1 PRO 265 HB3 0.04 -0.02 -0.07 -0.04 2.02 1.93 2x12B1 PRO 265 HG2 0.16 -0.02 -0.17 -0.04 2.03 1.96 2x12B1 PRO 265 HG3 0.11 0.13 -0.50 -0.04 2.03 1.74 2x12B1 PRO 265 HD2 0.05 0.12 0.24 -0.04 3.68 4.05 2x12B1 PRO 265 HD3 0.16 0.25 0.07 -0.04 3.65 4.09 2x12B1 ILE 266 H 0.05 0.11 -0.29 -0.55 8.25 7.57 2x12B1 ILE 266 HA 0.14 0.22 1.08 -0.75 4.18 4.87 2x12B1 ILE 266 HB 0.04 -0.01 0.09 -0.04 1.89 1.97 2x12B1 ILE 266 HG12 0.08 -0.02 -0.09 -0.04 1.49 1.43 2x12B1 ILE 266 HG13 0.13 0.07 -0.06 -0.04 1.21 1.30 2x12B1 ILE 266 HG23 0.07 0.01 -0.22 -0.04 0.93 0.76 2x12B1 ILE 266 HD13 0.08 -0.01 -0.38 -0.04 0.88 0.53 2x12B1 SER 267 H 0.09 0.38 0.22 -0.55 8.46 8.60 2x12B1 SER 267 HA 0.06 0.07 0.61 -0.75 4.49 4.47 2x12B1 SER 267 HB2 0.05 -0.01 0.01 -0.04 3.95 3.96 2x12B1 SER 267 HB3 0.04 -0.03 0.06 -0.04 3.93 3.96 2x12B1 SER 268 H 0.07 0.31 0.12 -0.55 8.46 8.41 2x12B1 SER 268 HA 0.04 0.06 0.55 -0.75 4.49 4.38 2x12B1 SER 268 HB2 0.02 -0.01 0.07 -0.04 3.95 4.00 2x12B1 SER 268 HB3 0.03 0.07 -0.46 -0.04 3.93 3.54 2x12B1 ILE 269 H 0.03 0.15 0.26 -0.55 8.25 8.14 2x12B1 ILE 269 HA 0.12 0.40 1.02 -0.75 4.18 4.96 2x12B1 ILE 269 HB 0.11 -0.10 0.02 -0.04 1.89 1.88 2x12B1 ILE 269 HG12 0.12 0.09 0.00 -0.04 1.49 1.67 2x12B1 ILE 269 HG13 0.07 -0.12 -0.35 -0.04 1.21 0.76 2x12B1 ILE 269 HG23 0.35 0.02 -0.13 -0.04 0.93 1.13 2x12B1 ILE 269 HD13 0.10 0.01 -0.10 -0.04 0.88 0.85 2x12B1 SER 270 H 0.13 0.50 0.29 -0.55 8.46 8.83 2x12B1 SER 270 HA -0.01 0.32 1.02 -0.75 4.49 5.07 2x12B1 SER 270 HB2 -0.02 -0.00 -0.09 -0.04 3.95 3.79 2x12B1 SER 270 HB3 0.01 0.01 -0.03 -0.04 3.93 3.88 2x12B1 ALA 271 H -0.09 0.67 0.33 -0.55 8.40 8.76 2x12B1 ALA 271 HA -0.54 0.30 0.93 -0.75 4.34 4.28 2x12B1 ALA 271 HB3 -0.80 -0.02 -0.08 -0.04 1.41 0.48 2x12B1 VAL 272 H -0.33 0.65 0.29 -0.55 8.24 8.30 2x12B1 VAL 272 HA -0.25 0.31 1.06 -0.75 4.13 4.50 2x12B1 VAL 272 HB -0.16 0.01 0.21 -0.04 2.12 2.13 2x12B1 VAL 272 HG13 -0.14 -0.02 -0.22 -0.04 0.97 0.56 2x12B1 VAL 272 HG23 -0.14 -0.00 -0.10 -0.04 0.95 0.66 2x12B1 TYR 273 H -0.19 0.62 0.35 -0.55 8.29 8.52 2x12B1 TYR 273 HA -0.13 0.28 0.88 -0.75 4.56 4.84 2x12B1 TYR 273 HB2 -0.03 -0.01 -0.05 -0.04 3.06 2.93 2x12B1 TYR 273 HB3 -0.22 0.01 0.16 -0.04 2.98 2.90 2x12B1 TYR 273 HD2 -0.04 0.01 -0.14 -0.04 7.15 6.93 2x12B1 TYR 273 HE2 0.11 0.01 -0.11 -0.04 6.85 6.82 2x12B1 ASP 274 H -0.31 0.72 0.23 -0.55 8.40 8.49 2x12B1 ASP 274 HA -0.31 0.19 0.77 -0.75 4.63 4.53 2x12B1 ASP 274 HB2 -0.16 0.08 0.05 -0.04 2.71 2.64 2x12B1 ASP 274 HB3 -0.19 -0.18 0.22 -0.04 2.70 2.51 2x12B1 SER 275 H -0.33 0.71 0.23 -0.55 8.46 8.53 2x12B1 SER 275 HA -0.46 0.07 0.39 -0.75 4.49 3.73 2x12B1 SER 275 HB2 0.05 -0.06 0.09 -0.04 3.95 3.98 2x12B1 SER 275 HB3 0.09 -0.05 0.09 -0.04 3.93 4.01 2x12B1 ALA 276 H -0.13 0.10 -0.15 -0.55 8.40 7.67 2x12B1 ALA 276 HA -0.03 0.13 0.48 -0.75 4.34 4.16 2x12B1 ALA 276 HB3 -0.04 -0.00 0.05 -0.04 1.41 1.37 2x12B1 THR 277 H -0.10 -0.01 -0.13 -0.55 8.28 7.49 2x12B1 THR 277 HA -0.01 0.30 1.03 -0.75 4.39 4.96 2x12B1 THR 277 HB -0.00 0.03 0.09 -0.04 4.32 4.40 2x12B1 THR 277 HG23 -0.03 0.00 -0.08 -0.04 1.22 1.07 2x12B1 GLY 278 H -0.13 0.49 0.07 -0.55 8.43 8.32 2x12B1 GLY 278 HA2 0.18 0.03 0.34 -0.51 4.01 4.05 2x12B1 GLY 278 HA3 0.17 0.34 0.83 -0.51 4.01 4.84 2x12B1 LYS 279 H -0.01 -0.05 -0.20 -0.55 8.42 7.60 2x12B1 LYS 279 HA 0.10 0.09 0.55 -0.75 4.32 4.30 2x12B1 LYS 279 HB2 0.01 0.01 0.04 -0.04 1.87 1.89 2x12B1 LYS 279 HB3 -0.03 -0.08 0.07 -0.04 1.79 1.71 2x12B1 LYS 279 HG2 0.01 0.04 -0.31 -0.04 1.46 1.16 2x12B1 LYS 279 HG3 0.05 -0.01 -0.09 -0.04 1.46 1.37 2x12B1 LYS 279 HD2 -0.00 -0.01 -0.05 -0.04 1.69 1.58 2x12B1 LYS 279 HD3 -0.02 -0.02 -0.10 -0.04 1.68 1.50 2x12B1 LYS 279 HE2 0.01 0.02 -0.11 -0.04 2.99 2.87 2x12B1 LYS 279 HE3 0.03 -0.01 -0.09 -0.04 2.99 2.88 2x12B1 ILE 280 H 0.13 0.47 0.33 -0.55 8.25 8.64 2x12B1 ILE 280 HA -0.08 0.35 1.04 -0.75 4.18 4.74 2x12B1 ILE 280 HB 0.22 0.02 0.13 -0.04 1.89 2.22 2x12B1 ILE 280 HG12 0.16 -0.04 -0.14 -0.04 1.49 1.43 2x12B1 ILE 280 HG13 0.21 0.15 -0.14 -0.04 1.21 1.39 2x12B1 ILE 280 HG23 -0.84 -0.03 -0.31 -0.04 0.93 -0.29 2x12B1 ILE 280 HD13 -0.04 -0.01 -0.11 -0.04 0.88 0.67 2x12B1 SER 281 H -0.25 0.53 0.27 -0.55 8.46 8.46 2x12B1 SER 281 HA -0.06 0.21 1.09 -0.75 4.49 4.97 2x12B1 SER 281 HB2 -0.13 -0.04 0.20 -0.04 3.95 3.94 2x12B1 SER 281 HB3 -0.10 0.07 -0.02 -0.04 3.93 3.84 2x12B1 TRP 282 H -0.12 0.77 0.43 -0.55 7.97 8.50 2x12B1 TRP 282 HA -0.20 0.19 0.76 -0.75 4.62 4.61 2x12B1 TRP 282 HB2 -1.95 -0.03 0.03 -0.04 3.23 1.24 2x12B1 TRP 282 HB3 -0.55 -0.01 -0.05 -0.04 3.23 2.58 2x12B1 TRP 282 HD1 -0.31 0.09 -0.20 -0.04 7.22 6.76 2x12B1 TRP 282 HE1 0.08 0.04 -0.16 -0.04 10.20 10.12 2x12B1 TRP 282 HE3 0.01 0.00 -0.19 -0.04 7.59 7.37 2x12B1 TRP 282 HZ2 0.01 0.02 -0.17 -0.04 7.44 7.25 2x12B1 TRP 282 HZ3 0.04 -0.02 -0.23 -0.04 7.13 6.89 2x12B1 TRP 282 HH2 -0.14 0.01 -0.19 -0.04 7.19 6.82 2x12B1 THR 283 H 0.09 0.48 0.37 -0.55 8.28 8.66 2x12B1 THR 283 HA 0.03 0.29 0.85 -0.75 4.39 4.80 2x12B1 THR 283 HB 0.01 -0.03 0.16 -0.04 4.32 4.41 2x12B1 THR 283 HG23 0.04 -0.02 -0.19 -0.04 1.22 1.00 2x12B1 VAL 284 H 0.12 0.75 0.32 -0.55 8.24 8.88 2x12B1 VAL 284 HA 0.12 0.26 1.14 -0.75 4.13 4.90 2x12B1 VAL 284 HB 0.15 -0.03 0.16 -0.04 2.12 2.35 2x12B1 VAL 284 HG13 0.10 -0.01 -0.16 -0.04 0.97 0.86 2x12B1 VAL 284 HG23 0.20 -0.01 -0.12 -0.04 0.95 0.98 2x12B1 GLU 285 H 0.10 0.64 0.30 -0.55 8.60 9.10 2x12B1 GLU 285 HA 0.11 0.21 1.05 -0.75 4.29 4.91 2x12B1 GLU 285 HB2 0.07 -0.12 0.27 -0.04 2.09 2.27 2x12B1 GLU 285 HB3 0.07 0.01 0.07 -0.04 1.99 2.09 2x12B1 GLU 285 HG2 0.06 0.01 -0.18 -0.04 2.34 2.18 2x12B1 GLU 285 HG3 0.04 -0.01 -0.07 -0.04 2.34 2.27 2x12B1 TYR 286 H 0.24 0.52 0.32 -0.55 8.29 8.82 2x12B1 TYR 286 HA 0.05 0.19 0.87 -0.75 4.56 4.91 2x12B1 TYR 286 HB2 0.08 -0.03 0.04 -0.04 3.06 3.11 2x12B1 TYR 286 HB3 0.12 -0.02 0.19 -0.04 2.98 3.24 2x12B1 TYR 286 HD2 0.06 0.04 -0.02 -0.04 7.15 7.19 2x12B1 TYR 286 HE2 -0.03 0.11 -0.14 -0.04 6.85 6.75 2x12B1 ASP 287 H 0.02 0.81 0.28 -0.55 8.40 8.97 2x12B1 ASP 287 HA -0.17 0.17 0.96 -0.75 4.63 4.84 2x12B1 ASP 287 HB2 -0.01 0.02 -0.06 -0.04 2.71 2.61 2x12B1 ASP 287 HB3 -0.01 0.05 0.17 -0.04 2.70 2.86 2x12B1 PRO 288 HA -0.21 0.09 0.61 -0.51 4.44 4.41 2x12B1 PRO 288 HB2 -0.22 -0.02 -0.03 -0.04 2.28 1.97 2x12B1 PRO 288 HB3 -0.51 0.12 0.04 -0.04 2.02 1.64 2x12B1 PRO 288 HG2 -0.22 0.06 -0.13 -0.04 2.03 1.70 2x12B1 PRO 288 HG3 -0.49 0.09 -0.05 -0.04 2.03 1.53 2x12B1 PRO 288 HD2 -0.34 0.25 0.02 -0.04 3.68 3.57 2x12B1 PRO 288 HD3 -1.32 0.10 -0.22 -0.04 3.65 2.17 2x12B1 THR 289 H -0.14 0.10 -0.55 -0.55 8.28 7.14 2x12B1 THR 289 HA -0.06 0.16 0.14 -0.75 4.39 3.87 2x12B1 THR 289 HB -0.07 -0.06 -0.10 -0.04 4.32 4.06 2x12B1 THR 289 HG23 -0.03 0.01 -0.22 -0.04 1.22 0.95 2x12B1 THR 290 H -0.03 0.13 -0.48 -0.55 8.28 7.36 2x12B1 THR 290 HA 0.01 0.19 0.53 -0.75 4.39 4.37 2x12B1 THR 290 HB 0.05 0.00 -0.01 -0.04 4.32 4.32 2x12B1 THR 290 HG23 0.05 0.01 -0.04 -0.04 1.22 1.19 2x12B1 ILE 291 H 0.01 0.08 -0.10 -0.55 8.25 7.68 2x12B1 ILE 291 HA 0.11 0.07 0.52 -0.75 4.18 4.12 2x12B1 ILE 291 HB -0.06 0.09 0.13 -0.04 1.89 2.02 2x12B1 ILE 291 HG12 0.18 -0.00 -0.03 -0.04 1.49 1.59 2x12B1 ILE 291 HG13 0.19 0.02 -0.02 -0.04 1.21 1.36 2x12B1 ILE 291 HG23 0.08 -0.03 -0.12 -0.04 0.93 0.81 2x12B1 ILE 291 HD13 0.04 -0.03 -0.11 -0.04 0.88 0.74 2x12B1 LEU 292 H -0.03 0.66 -0.22 -0.55 8.37 8.23 2x12B1 LEU 292 HA 0.02 0.05 0.61 -0.75 4.35 4.27 2x12B1 LEU 292 HB2 -0.05 0.08 -0.05 -0.04 1.64 1.58 2x12B1 LEU 292 HB3 -0.02 -0.01 0.04 -0.04 1.64 1.60 2x12B1 LEU 292 HG -0.08 -0.04 -0.12 -0.04 1.64 1.35 2x12B1 LEU 292 HD13 -0.08 -0.00 -0.15 -0.04 0.93 0.65 2x12B1 LEU 292 HD23 -0.00 0.00 -0.16 -0.04 0.89 0.69 2x12B1 LYS 293 H 0.02 0.31 -0.63 -0.55 8.42 7.57 2x12B1 LYS 293 HA 0.00 0.15 0.40 -0.75 4.32 4.12 2x12B1 LYS 293 HB2 0.02 -0.02 0.08 -0.04 1.87 1.92 2x12B1 LYS 293 HB3 0.01 -0.09 -0.11 -0.04 1.79 1.56 2x12B1 LYS 293 HG2 0.01 -0.03 0.07 -0.04 1.46 1.47 2x12B1 LYS 293 HG3 0.02 0.31 0.13 -0.04 1.46 1.88 2x12B1 LYS 293 HD2 0.02 -0.02 0.03 -0.04 1.69 1.68 2x12B1 LYS 293 HD3 0.01 -0.06 -0.00 -0.04 1.68 1.59 2x12B1 LYS 293 HE2 0.02 -0.00 0.02 -0.04 2.99 2.99 2x12B1 LYS 293 HE3 0.02 0.01 0.02 -0.04 2.99 3.00 2x12B1 SER 294 H 0.02 0.02 -0.27 -0.55 8.46 7.68 2x12B1 SER 294 HA 0.01 0.08 0.07 -0.75 4.49 3.89 2x12B1 SER 294 HB2 0.02 0.04 0.09 -0.04 3.95 4.06 2x12B1 SER 294 HB3 0.01 -0.01 0.02 -0.04 3.93 3.91 2x12B1 PRO 295 HA 0.00 0.18 0.69 -0.51 4.44 4.80 2x12B1 PRO 295 HB2 0.00 0.02 0.05 -0.04 2.28 2.31 2x12B1 PRO 295 HB3 0.00 0.09 0.15 -0.04 2.02 2.22 2x12B1 PRO 295 HG2 0.01 -0.01 0.06 -0.04 2.03 2.04 2x12B1 PRO 295 HG3 0.00 0.07 0.07 -0.04 2.03 2.14 2x12B1 PRO 295 HD2 0.01 0.04 0.21 -0.04 3.68 3.89 2x12B1 PRO 295 HD3 0.01 0.23 0.11 -0.04 3.65 3.96 2x12B1 ALA 296 H 0.01 0.11 -0.17 -0.55 8.40 7.80 2x12B1 ALA 296 HA 0.01 0.11 0.52 -0.75 4.34 4.22 2x12B1 ALA 296 HB3 0.01 0.01 0.04 -0.04 1.41 1.43 2x12B1 LEU 297 H 0.00 0.28 -0.72 -0.55 8.37 7.39 2x12B1 LEU 297 HA 0.01 0.11 0.55 -0.75 4.35 4.26 2x12B1 LEU 297 HB2 0.00 0.39 0.04 -0.04 1.64 2.02 2x12B1 LEU 297 HB3 -0.00 -0.02 -0.03 -0.04 1.64 1.55 2x12B1 LEU 297 HG 0.00 -0.01 -0.05 -0.04 1.64 1.54 2x12B1 LEU 297 HD13 0.01 -0.03 -0.18 -0.04 0.93 0.69 2x12B1 LEU 297 HD23 0.01 0.01 -0.08 -0.04 0.89 0.78 2x12B1 LYS 298 H 0.00 0.38 -0.21 -0.55 8.42 8.04 2x12B1 LYS 298 HA -0.01 0.02 0.23 -0.75 4.32 3.81 2x12B1 LYS 298 HB2 -0.00 0.06 0.13 -0.04 1.87 2.02 2x12B1 LYS 298 HB3 -0.00 -0.00 0.03 -0.04 1.79 1.78 2x12B1 LYS 298 HG2 -0.01 0.02 0.09 -0.04 1.46 1.52 2x12B1 LYS 298 HG3 -0.00 -0.02 0.21 -0.04 1.46 1.60 2x12B1 LYS 298 HD2 -0.00 -0.01 0.05 -0.04 1.69 1.68 2x12B1 LYS 298 HD3 -0.00 -0.02 0.08 -0.04 1.68 1.70 2x12B1 LYS 298 HE2 -0.00 0.11 0.11 -0.04 2.99 3.17 2x12B1 LYS 298 HE3 -0.00 -0.01 0.03 -0.04 2.99 2.97 2x12B1 THR 299 H 0.00 0.11 -0.40 -0.55 8.28 7.44 2x12B1 THR 299 HA -0.00 0.10 0.35 -0.75 4.39 4.09 2x12B1 THR 299 HB 0.00 -0.01 0.11 -0.04 4.32 4.37 2x12B1 THR 299 HG23 0.00 -0.01 -0.02 -0.04 1.22 1.15 2x12B1 LEU 300 H -0.00 0.50 -0.31 -0.55 8.37 8.02 2x12B1 LEU 300 HA 0.00 0.03 0.33 -0.75 4.35 3.96 2x12B1 LEU 300 HB2 0.00 0.11 0.12 -0.04 1.64 1.84 2x12B1 LEU 300 HB3 0.00 0.12 0.08 -0.04 1.64 1.80 2x12B1 LEU 300 HG 0.01 -0.03 0.05 -0.04 1.64 1.62 2x12B1 LEU 300 HD13 0.01 -0.01 0.01 -0.04 0.93 0.90 2x12B1 LEU 300 HD23 0.01 0.01 -0.02 -0.04 0.89 0.85 2x12B1 LYS 301 H -0.00 0.18 0.16 -0.55 8.42 8.20 2x12B1 LYS 301 HA -0.05 0.22 0.89 -0.75 4.32 4.62 2x12B1 LYS 301 HB2 -0.02 -0.04 0.17 -0.04 1.87 1.95 2x12B1 LYS 301 HB3 -0.09 -0.02 0.09 -0.04 1.79 1.73 2x12B1 LYS 301 HG2 -0.05 -0.04 -0.10 -0.04 1.46 1.22 2x12B1 LYS 301 HG3 -0.02 0.12 -0.24 -0.04 1.46 1.27 2x12B1 LYS 301 HD2 -0.01 -0.00 -0.01 -0.04 1.69 1.64 2x12B1 LYS 301 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.59 2x12B1 LYS 301 HE2 -0.01 -0.04 -0.02 -0.04 2.99 2.88 2x12B1 LYS 301 HE3 -0.01 0.03 -0.04 -0.04 2.99 2.92 2x12B1 THR 302 H -0.05 0.66 0.18 -0.55 8.28 8.51 2x12B1 THR 302 HA -0.00 0.13 0.25 -0.75 4.39 4.02 2x12B1 THR 302 HB 0.02 -0.02 -0.02 -0.04 4.32 4.26 2x12B1 THR 302 HG23 -0.00 -0.03 -0.15 -0.04 1.22 1.00 2x12B1 TYR 303 H 0.13 0.49 0.25 -0.55 8.29 8.61 2x12B1 TYR 303 HA 0.05 0.22 0.89 -0.75 4.56 4.97 2x12B1 TYR 303 HB2 0.10 -0.07 -0.04 -0.04 3.06 3.01 2x12B1 TYR 303 HB3 0.24 0.01 -0.10 -0.04 2.98 3.10 2x12B1 TYR 303 HD2 0.08 -0.01 -0.29 -0.04 7.15 6.88 2x12B1 TYR 303 HE2 0.05 0.16 -0.19 -0.04 6.85 6.83 2x12B1 THR 304 H 0.11 0.20 0.23 -0.55 8.28 8.28 2x12B1 THR 304 HA 0.12 0.31 1.16 -0.75 4.39 5.22 2x12B1 THR 304 HB -0.19 -0.04 0.09 -0.04 4.32 4.13 2x12B1 THR 304 HG23 0.09 0.01 0.01 -0.04 1.22 1.30 2x12B1 GLY 305 H 0.12 0.63 0.40 -0.55 8.43 9.04 2x12B1 GLY 305 HA2 0.09 0.32 0.85 -0.51 4.01 4.76 2x12B1 GLY 305 HA3 0.24 -0.05 0.24 -0.51 4.01 3.93 2x12B1 ILE 306 H 0.03 0.56 0.25 -0.55 8.25 8.54 2x12B1 ILE 306 HA -0.06 0.30 1.00 -0.75 4.18 4.67 2x12B1 ILE 306 HB -0.01 -0.06 -0.12 -0.04 1.89 1.65 2x12B1 ILE 306 HG12 -0.07 -0.10 -0.16 -0.04 1.49 1.12 2x12B1 ILE 306 HG13 -0.17 0.10 -0.37 -0.04 1.21 0.73 2x12B1 ILE 306 HG23 -0.01 0.02 0.08 -0.04 0.93 0.98 2x12B1 ILE 306 HD13 -0.04 0.01 -0.17 -0.04 0.88 0.63 2x12B1 TYR 307 H 0.03 0.85 0.31 -0.55 8.29 8.93 2x12B1 TYR 307 HA -0.18 0.11 0.87 -0.75 4.56 4.61 2x12B1 TYR 307 HB2 -0.27 -0.12 -0.05 -0.04 3.06 2.57 2x12B1 TYR 307 HB3 -0.19 0.18 0.19 -0.04 2.98 3.11 2x12B1 TYR 307 HD2 -0.48 0.01 -0.44 -0.04 7.15 6.20 2x12B1 TYR 307 HE2 -0.30 0.02 -0.28 -0.04 6.85 6.26 2x12B1 ILE 308 H -0.57 0.53 0.34 -0.55 8.25 8.00 2x12B1 ILE 308 HA -0.37 0.46 1.07 -0.75 4.18 4.58 2x12B1 ILE 308 HB -0.30 -0.06 0.10 -0.04 1.89 1.59 2x12B1 ILE 308 HG12 -0.51 0.15 -0.32 -0.04 1.49 0.76 2x12B1 ILE 308 HG13 -0.33 0.06 -0.35 -0.04 1.21 0.54 2x12B1 ILE 308 HG23 -0.50 -0.02 -0.16 -0.04 0.93 0.21 2x12B1 ILE 308 HD13 -1.58 -0.02 -0.13 -0.04 0.88 -0.90 2x12B1 ASP 309 H -0.28 0.51 0.21 -0.55 8.40 8.29 2x12B1 ASP 309 HA -0.24 0.07 1.00 -0.75 4.63 4.71 2x12B1 ASP 309 HB2 -0.22 0.11 -0.13 -0.04 2.71 2.42 2x12B1 ASP 309 HB3 -0.06 -0.01 0.11 -0.04 2.70 2.70 2x12B1 THR 310 H -0.10 0.17 0.12 -0.55 8.28 7.92 2x12B1 THR 310 HA -0.05 0.24 0.97 -0.75 4.39 4.80 2x12B1 THR 310 HB 0.01 0.17 -0.01 -0.04 4.32 4.45 2x12B1 THR 310 HG23 -0.09 0.01 -0.19 -0.04 1.22 0.91 2x12B1 SER 311 H -0.03 0.03 -0.14 -0.55 8.46 7.77 2x12B1 SER 311 HA -0.00 0.23 0.21 -0.75 4.49 4.17 2x12B1 SER 311 HB2 -0.00 0.05 0.08 -0.04 3.95 4.04 2x12B1 SER 311 HB3 -0.01 -0.12 0.06 -0.04 3.93 3.82 2x12B1 SER 312 H -0.00 0.04 -0.20 -0.55 8.46 7.76 2x12B1 SER 312 HA 0.01 0.12 0.58 -0.75 4.49 4.44 2x12B1 SER 312 HB2 0.01 0.04 -0.08 -0.04 3.95 3.88 2x12B1 SER 312 HB3 0.01 0.02 0.05 -0.04 3.93 3.98 2x12B1 ASP 313 H 0.02 0.27 -0.32 -0.55 8.40 7.83 2x12B1 ASP 313 HA 0.04 0.15 1.06 -0.75 4.63 5.13 2x12B1 ASP 313 HB2 0.07 0.08 0.18 -0.04 2.71 3.00 2x12B1 ASP 313 HB3 0.09 0.05 0.20 -0.04 2.70 3.00 2x12B1 SER 314 H 0.02 0.18 0.14 -0.55 8.46 8.25 2x12B1 SER 314 HA 0.01 0.22 0.60 -0.75 4.49 4.55 2x12B1 SER 314 HB2 -0.01 0.00 0.08 -0.04 3.95 3.99 2x12B1 SER 314 HB3 0.00 0.05 0.05 -0.04 3.93 3.99 2x12B1 LYS 315 H 0.01 0.00 -0.10 -0.55 8.42 7.77 2x12B1 LYS 315 HA -0.12 0.19 0.66 -0.75 4.32 4.30 2x12B1 LYS 315 HB2 -0.14 0.03 0.01 -0.04 1.87 1.73 2x12B1 LYS 315 HB3 -0.61 -0.12 0.02 -0.04 1.79 1.04 2x12B1 LYS 315 HG2 -0.16 0.07 -0.11 -0.04 1.46 1.22 2x12B1 LYS 315 HG3 -0.07 -0.08 -0.12 -0.04 1.46 1.15 2x12B1 LYS 315 HD2 -0.02 0.04 -0.02 -0.04 1.69 1.65 2x12B1 LYS 315 HD3 -0.15 -0.01 -0.06 -0.04 1.68 1.43 2x12B1 LYS 315 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 2x12B1 LYS 315 HE3 -0.12 -0.03 -0.05 -0.04 2.99 2.75 2x12B1 LEU 316 H 0.07 0.09 -0.32 -0.55 8.37 7.66 2x12B1 LEU 316 HA 0.21 0.29 0.98 -0.75 4.35 5.07 2x12B1 LEU 316 HB2 0.31 -0.16 -0.00 -0.04 1.64 1.75 2x12B1 LEU 316 HB3 0.13 0.10 0.13 -0.04 1.64 1.95 2x12B1 LEU 316 HG 0.18 0.19 -0.11 -0.04 1.64 1.86 2x12B1 LEU 316 HD13 0.41 0.01 -0.15 -0.04 0.93 1.16 2x12B1 LEU 316 HD23 0.13 -0.04 -0.09 -0.04 0.89 0.86 2x12B1 SER 317 H 0.12 0.43 0.22 -0.55 8.46 8.68 2x12B1 SER 317 HA 0.04 0.09 0.43 -0.75 4.49 4.30 2x12B1 SER 317 HB2 0.04 -0.08 0.11 -0.04 3.95 3.99 2x12B1 SER 317 HB3 0.05 0.03 0.05 -0.04 3.93 4.02 2x12B1 THR 318 H 0.02 0.04 0.15 -0.55 8.28 7.95 2x12B1 THR 318 HA -0.01 0.01 0.41 -0.75 4.39 4.05 2x12B1 THR 318 HB 0.02 0.08 0.16 -0.04 4.32 4.54 2x12B1 THR 318 HG23 0.00 -0.03 0.09 -0.04 1.22 1.25 2x12B1 PRO 319 HA 0.06 0.27 0.81 -0.51 4.44 5.07 2x12B1 PRO 319 HB2 -0.25 0.03 -0.01 -0.04 2.28 2.00 2x12B1 PRO 319 HB3 -0.16 0.00 0.03 -0.04 2.02 1.85 2x12B1 PRO 319 HG2 -0.49 0.01 0.05 -0.04 2.03 1.56 2x12B1 PRO 319 HG3 -0.48 0.02 0.02 -0.04 2.03 1.55 2x12B1 PRO 319 HD2 -0.02 0.03 0.23 -0.04 3.68 3.89 2x12B1 PRO 319 HD3 -0.11 0.07 0.17 -0.04 3.65 3.74 2x12B1 THR 320 H 0.08 0.58 0.38 -0.55 8.28 8.78 2x12B1 THR 320 HA 0.00 0.19 0.95 -0.75 4.39 4.77 2x12B1 THR 320 HB 0.03 -0.07 0.13 -0.04 4.32 4.38 2x12B1 THR 320 HG23 0.04 0.03 -0.14 -0.04 1.22 1.11 2x12B1 ASN 321 H 0.02 0.15 0.15 -0.55 8.53 8.31 2x12B1 ASN 321 HA 0.03 0.05 0.31 -0.75 4.76 4.40 2x12B1 ASN 321 HB2 0.04 -0.03 -0.06 -0.04 2.88 2.79 2x12B1 ASN 321 HB3 0.05 0.05 -0.20 -0.04 2.79 2.65 2x12B1 ASN 321 HD21 0.03 0.01 -0.04 -0.04 7.03 6.99 2x12B1 ASN 321 HD22 0.03 -0.03 -0.05 -0.04 7.74 7.65 2x12B1 VAL 322 H -0.03 0.02 -0.18 -0.55 8.24 7.49 2x12B1 VAL 322 HA 0.07 0.24 0.68 -0.75 4.13 4.36 2x12B1 VAL 322 HB -0.17 -0.07 0.07 -0.04 2.12 1.91 2x12B1 VAL 322 HG13 -0.17 0.00 -0.20 -0.04 0.97 0.56 2x12B1 VAL 322 HG23 -0.66 -0.02 -0.17 -0.04 0.95 0.05 2x12B1 LEU 323 H 0.09 0.85 0.52 -0.55 8.37 9.29 2x12B1 LEU 323 HA 0.06 0.31 1.01 -0.75 4.35 4.97 2x12B1 LEU 323 HB2 0.06 -0.07 0.03 -0.04 1.64 1.62 2x12B1 LEU 323 HB3 0.05 -0.09 -0.16 -0.04 1.64 1.39 2x12B1 LEU 323 HG 0.05 0.22 -0.30 -0.04 1.64 1.57 2x12B1 LEU 323 HD13 0.04 -0.01 -0.14 -0.04 0.93 0.77 2x12B1 LEU 323 HD23 0.04 0.04 -0.47 -0.04 0.89 0.46 2x12B1 ILE 324 H 0.06 0.69 0.25 -0.55 8.25 8.70 2x12B1 ILE 324 HA 0.09 0.18 0.87 -0.75 4.18 4.57 2x12B1 ILE 324 HB 0.06 0.05 0.09 -0.04 1.89 2.05 2x12B1 ILE 324 HG12 0.07 0.02 -0.14 -0.04 1.49 1.41 2x12B1 ILE 324 HG13 0.06 0.03 -0.36 -0.04 1.21 0.91 2x12B1 ILE 324 HG23 0.03 -0.02 -0.15 -0.04 0.93 0.75 2x12B1 ILE 324 HD13 0.04 0.01 -0.19 -0.04 0.88 0.70 2x12B1 ASP 325 H 0.11 0.44 0.24 -0.55 8.40 8.64 2x12B1 ASP 325 HA 0.09 0.02 0.38 -0.75 4.63 4.37 2x12B1 ASP 325 HB2 0.10 0.14 0.07 -0.04 2.71 2.99 2x12B1 ASP 325 HB3 0.09 0.02 0.24 -0.04 2.70 3.01 2x12B1 GLY 326 H 0.06 0.10 -0.41 -0.55 8.43 7.63 2x12B1 GLY 326 HA2 0.04 -0.01 0.20 -0.51 4.01 3.74 2x12B1 GLY 326 HA3 0.04 0.08 0.51 -0.51 4.01 4.13 2x12B1 ALA 327 H 0.06 0.62 -0.28 -0.55 8.40 8.25 2x12B1 ALA 327 HA 0.04 0.11 0.81 -0.75 4.34 4.55 2x12B1 ALA 327 HB3 0.05 0.02 0.10 -0.04 1.41 1.54 2x12B1 ALA 328 H 0.04 0.06 0.18 -0.55 8.40 8.14 2x12B1 ALA 328 HA 0.05 0.17 0.46 -0.75 4.34 4.26 2x12B1 ALA 328 HB3 0.04 0.00 0.14 -0.04 1.41 1.55 2x12B1 THR 329 H 0.06 0.21 0.26 -0.55 8.28 8.27 2x12B1 THR 329 HA 0.07 0.16 0.94 -0.75 4.39 4.80 2x12B1 THR 329 HB 0.10 0.02 -0.14 -0.04 4.32 4.26 2x12B1 THR 329 HG23 0.07 -0.02 -0.41 -0.04 1.22 0.83 2x12B1 ASN 330 H 0.02 0.48 0.18 -0.55 8.53 8.67 2x12B1 ASN 330 HA 0.01 0.15 0.89 -0.75 4.76 5.05 2x12B1 ASN 330 HB2 -0.04 0.01 0.07 -0.04 2.88 2.87 2x12B1 ASN 330 HB3 -0.03 0.07 0.02 -0.04 2.79 2.82 2x12B1 ASN 330 HD21 0.03 -0.02 -0.02 -0.04 7.03 6.98 2x12B1 ASN 330 HD22 -0.00 0.08 -0.04 -0.04 7.74 7.73 2x12B1 PRO 331 HA -0.37 0.21 0.81 -0.51 4.44 4.59 2x12B1 PRO 331 HB2 -0.19 -0.01 -0.06 -0.04 2.28 1.98 2x12B1 PRO 331 HB3 -0.17 0.01 0.06 -0.04 2.02 1.88 2x12B1 PRO 331 HG2 -0.05 0.00 0.12 -0.04 2.03 2.06 2x12B1 PRO 331 HG3 -0.01 0.02 0.09 -0.04 2.03 2.09 2x12B1 PRO 331 HD2 -0.02 0.07 0.26 -0.04 3.68 3.95 2x12B1 PRO 331 HD3 0.02 0.18 0.20 -0.04 3.65 4.00 2x12B1 VAL 332 H -0.27 0.97 0.46 -0.55 8.24 8.85 2x12B1 VAL 332 HA -0.07 0.12 0.79 -0.75 4.13 4.22 2x12B1 VAL 332 HB -0.16 0.02 0.24 -0.04 2.12 2.18 2x12B1 VAL 332 HG13 -0.11 -0.03 -0.17 -0.04 0.97 0.62 2x12B1 VAL 332 HG23 -0.18 -0.01 0.01 -0.04 0.95 0.73 2x12B1 THR 333 H -0.03 0.18 0.07 -0.55 8.28 7.96 2x12B1 THR 333 HA 0.03 0.18 0.92 -0.75 4.39 4.76 2x12B1 THR 333 HB -0.05 -0.01 0.06 -0.04 4.32 4.28 2x12B1 THR 333 HG23 -0.05 0.02 -0.12 -0.04 1.22 1.02 2x12B1 ASN 334 H -0.21 0.21 0.13 -0.55 8.53 8.11 2x12B1 ASN 334 HA -1.67 -0.04 0.26 -0.75 4.76 2.55 2x12B1 ASN 334 HB2 -0.32 0.24 0.14 -0.04 2.88 2.89 2x12B1 ASN 334 HB3 -0.23 0.02 0.18 -0.04 2.79 2.72 2x12B1 ASN 334 HD21 0.03 -0.21 -0.04 -0.04 7.03 6.76 2x12B1 ASN 334 HD22 0.07 0.65 0.07 -0.04 7.74 8.49 2x12B1 PHE 335 H -0.93 0.13 0.17 -0.55 8.34 7.16 2x12B1 PHE 335 HA -0.21 0.23 0.91 -0.75 4.62 4.79 2x12B1 PHE 335 HB2 -0.19 0.02 0.17 -0.04 3.15 3.11 2x12B1 PHE 335 HB3 -0.21 0.10 -0.00 -0.04 3.06 2.91 2x12B1 PHE 335 HD2 -0.40 0.12 -0.02 -0.04 7.28 6.93 2x12B1 PHE 335 HE2 -0.39 -0.02 -0.20 -0.04 7.38 6.72 2x12B1 PHE 335 HZ -0.19 -0.02 -0.08 -0.04 7.32 6.98 2x12B1 TYR 336 H -0.44 -0.02 -0.04 -0.55 8.29 7.23 2x12B1 TYR 336 HA -0.16 0.30 0.89 -0.75 4.56 4.83 2x12B1 TYR 336 HB2 -0.25 -0.12 0.04 -0.04 3.06 2.68 2x12B1 TYR 336 HB3 -0.15 0.08 0.06 -0.04 2.98 2.93 2x12B1 TYR 336 HD2 -0.25 -0.00 0.02 -0.04 7.15 6.88 2x12B1 TYR 336 HE2 -0.11 0.10 0.03 -0.04 6.85 6.82 2x12B1 GLY 337 H -0.10 0.07 -0.14 -0.55 8.43 7.71 2x12B1 GLY 337 HA2 -0.04 0.03 0.27 -0.51 4.01 3.76 2x12B1 GLY 337 HA3 -0.01 0.15 0.38 -0.51 4.01 4.02 2x12B1 ASN 338 H -0.01 -0.02 -0.21 -0.55 8.53 7.74 2x12B1 ASN 338 HA -0.01 0.26 0.62 -0.75 4.76 4.88 2x12B1 ASN 338 HB2 -0.04 0.08 0.10 -0.04 2.88 2.98 2x12B1 ASN 338 HB3 -0.03 0.07 -0.08 -0.04 2.79 2.71 2x12B1 ASN 338 HD21 0.01 -0.05 -0.04 -0.04 7.03 6.90 2x12B1 ASN 338 HD22 -0.10 0.08 -0.03 -0.04 7.74 7.64 2x12B1 GLY 339 H -0.01 0.01 -0.36 -0.55 8.43 7.53 2x12B1 GLY 339 HA2 0.00 0.03 0.19 -0.51 4.01 3.72 2x12B1 GLY 339 HA3 0.00 0.12 0.12 -0.51 4.01 3.74 2x12B1 SER 340 H 0.04 -0.00 -0.60 -0.55 8.46 7.35 2x12B1 SER 340 HA 0.07 0.06 0.64 -0.75 4.49 4.51 2x12B1 SER 340 HB2 0.27 -0.12 0.01 -0.04 3.95 4.07 2x12B1 SER 340 HB3 0.22 0.14 -0.03 -0.04 3.93 4.21 2x12B1 LYS 341 H 0.07 0.07 0.17 -0.55 8.42 8.18 2x12B1 LYS 341 HA 0.06 0.12 0.66 -0.75 4.32 4.40 2x12B1 LYS 341 HB2 0.02 -0.05 0.11 -0.04 1.87 1.91 2x12B1 LYS 341 HB3 0.01 -0.05 0.16 -0.04 1.79 1.87 2x12B1 LYS 341 HG2 0.01 -0.01 0.01 -0.04 1.46 1.44 2x12B1 LYS 341 HG3 0.02 0.10 -0.15 -0.04 1.46 1.40 2x12B1 LYS 341 HD2 0.01 -0.03 0.01 -0.04 1.69 1.64 2x12B1 LYS 341 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 2x12B1 LYS 341 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 2x12B1 LYS 341 HE3 0.01 0.08 0.02 -0.04 2.99 3.05 2x12B1 GLY 342 H 0.00 0.07 0.14 -0.55 8.43 8.09 2x12B1 GLY 342 HA2 -0.13 0.00 0.55 -0.51 4.01 3.92 2x12B1 GLY 342 HA3 -0.21 0.11 0.67 -0.51 4.01 4.07 2x12B1 ILE 343 H -0.44 0.57 0.37 -0.55 8.25 8.20 2x12B1 ILE 343 HA 0.03 0.16 0.78 -0.75 4.18 4.39 2x12B1 ILE 343 HB -0.45 0.01 0.05 -0.04 1.89 1.45 2x12B1 ILE 343 HG12 -0.05 0.04 -0.35 -0.04 1.49 1.09 2x12B1 ILE 343 HG13 -0.08 -0.10 -0.01 -0.04 1.21 0.97 2x12B1 ILE 343 HG23 -0.54 0.07 -0.17 -0.04 0.93 0.25 2x12B1 ILE 343 HD13 -0.05 0.01 -0.04 -0.04 0.88 0.76 2x12B1 GLU 344 H -0.11 0.49 0.33 -0.55 8.60 8.77 2x12B1 GLU 344 HA -0.16 0.21 0.89 -0.75 4.29 4.48 2x12B1 GLU 344 HB2 -0.17 -0.16 0.08 -0.04 2.09 1.79 2x12B1 GLU 344 HB3 -0.24 0.07 0.19 -0.04 1.99 1.96 2x12B1 GLU 344 HG2 -0.59 0.03 -0.21 -0.04 2.34 1.53 2x12B1 GLU 344 HG3 -0.17 0.05 -0.28 -0.04 2.34 1.90 2x12B1 TYR 345 H 0.05 0.75 0.32 -0.55 8.29 8.85 2x12B1 TYR 345 HA -0.10 0.15 0.82 -0.75 4.56 4.68 2x12B1 TYR 345 HB2 -0.12 -0.00 0.18 -0.04 3.06 3.07 2x12B1 TYR 345 HB3 -0.07 0.02 -0.06 -0.04 2.98 2.83 2x12B1 TYR 345 HD2 -0.16 0.15 0.00 -0.04 7.15 7.10 2x12B1 TYR 345 HE2 -0.19 0.01 0.03 -0.04 6.85 6.66 2x12B1 VAL 346 H -0.08 0.78 0.29 -0.55 8.24 8.68 2x12B1 VAL 346 HA -0.00 0.17 0.93 -0.75 4.13 4.47 2x12B1 VAL 346 HB -0.18 0.05 0.14 -0.04 2.12 2.09 2x12B1 VAL 346 HG13 0.01 0.09 -0.00 -0.04 0.97 1.02 2x12B1 VAL 346 HG23 -0.76 -0.03 -0.15 -0.04 0.95 -0.03 2x12B1 SER 347 H 0.18 0.49 0.36 -0.55 8.46 8.95 2x12B1 SER 347 HA 0.10 0.12 0.67 -0.75 4.49 4.62 2x12B1 SER 347 HB2 0.09 -0.02 0.17 -0.04 3.95 4.15 2x12B1 SER 347 HB3 0.07 -0.07 0.19 -0.04 3.93 4.08 2x12B1 LYS 348 H 0.09 0.45 0.30 -0.55 8.42 8.70 2x12B1 LYS 348 HA 0.12 0.07 0.53 -0.75 4.32 4.28 2x12B1 LYS 348 HB2 0.07 0.02 0.07 -0.04 1.87 1.99 2x12B1 LYS 348 HB3 0.07 -0.03 -0.04 -0.04 1.79 1.75 2x12B1 LYS 348 HG2 0.05 0.01 -0.12 -0.04 1.46 1.37 2x12B1 LYS 348 HG3 0.05 -0.02 -0.44 -0.04 1.46 1.01 2x12B1 LYS 348 HD2 0.04 -0.04 -0.05 -0.04 1.69 1.60 2x12B1 LYS 348 HD3 0.04 -0.00 -0.04 -0.04 1.68 1.63 2x12B1 LYS 348 HE2 0.03 0.05 -0.15 -0.04 2.99 2.88 2x12B1 LYS 348 HE3 0.04 -0.05 -0.10 -0.04 2.99 2.84 2x12B1 GLY 349 H 0.08 0.05 0.01 -0.55 8.43 8.02 2x12B1 GLY 349 HA2 0.03 0.14 0.79 -0.51 4.01 4.47 2x12B1 GLY 349 HA3 0.02 0.01 0.26 -0.51 4.01 3.79 2x12B1 THR 350 H -0.11 0.05 0.11 -0.55 8.28 7.78 2x12B1 THR 350 HA -0.37 0.32 0.79 -0.75 4.39 4.37 2x12B1 THR 350 HB -0.28 -0.03 -0.22 -0.04 4.32 3.75 2x12B1 THR 350 HG23 -0.91 0.00 -0.23 -0.04 1.22 0.04 2x12B1 THR 351 H -0.11 0.54 0.20 -0.55 8.28 8.35 2x12B1 THR 351 HA 0.01 0.07 0.83 -0.75 4.39 4.54 2x12B1 THR 351 HB 0.08 0.03 0.06 -0.04 4.32 4.45 2x12B1 THR 351 HG23 0.06 0.02 -0.31 -0.04 1.22 0.94 2x12B1 LYS 352 H -0.01 0.07 0.08 -0.55 8.42 8.00 2x12B1 LYS 352 HA -0.02 0.19 0.58 -0.75 4.32 4.32 2x12B1 LYS 352 HB2 -0.01 -0.09 0.15 -0.04 1.87 1.87 2x12B1 LYS 352 HB3 -0.01 -0.05 0.12 -0.04 1.79 1.82 2x12B1 LYS 352 HG2 -0.01 0.24 0.04 -0.04 1.46 1.69 2x12B1 LYS 352 HG3 -0.01 -0.02 0.01 -0.04 1.46 1.40 2x12B1 LYS 352 HD2 -0.00 -0.03 0.01 -0.04 1.69 1.63 2x12B1 LYS 352 HD3 -0.01 -0.07 0.02 -0.04 1.68 1.58 2x12B1 LYS 352 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.90 2x12B1 LYS 352 HE3 -0.01 0.14 -0.03 -0.04 2.99 3.06 2x12B1 GLY 353 H -0.01 0.66 0.39 -0.55 8.43 8.92 2x12B1 GLY 353 HA2 -0.01 0.08 0.28 -0.51 4.01 3.85 2x12B1 GLY 353 HA3 -0.01 0.01 0.45 -0.51 4.01 3.96 2x12B1 VAL 354 H -0.02 0.15 0.10 -0.55 8.24 7.92 2x12B1 VAL 354 HA 0.01 0.13 0.72 -0.75 4.13 4.24 2x12B1 VAL 354 HB -0.03 0.07 0.05 -0.04 2.12 2.17 2x12B1 VAL 354 HG13 -0.06 -0.02 -0.28 -0.04 0.97 0.56 2x12B1 VAL 354 HG23 -0.02 -0.01 -0.19 -0.04 0.95 0.69 2x12B1 THR 355 H -0.03 0.25 0.09 -0.55 8.28 8.04 2x12B1 THR 355 HA -0.12 0.14 0.86 -0.75 4.39 4.51 2x12B1 THR 355 HB -0.19 -0.08 0.12 -0.04 4.32 4.13 2x12B1 THR 355 HG23 -0.06 0.01 -0.34 -0.04 1.22 0.79 2x12B1 LYS 356 H -0.16 0.08 0.15 -0.55 8.42 7.93 2x12B1 LYS 356 HA -0.16 0.10 0.77 -0.75 4.32 4.28 2x12B1 LYS 356 HB2 -0.11 -0.02 0.08 -0.04 1.87 1.77 2x12B1 LYS 356 HB3 -0.06 0.04 0.07 -0.04 1.79 1.80 2x12B1 LYS 356 HG2 -0.06 -0.02 0.11 -0.04 1.46 1.45 2x12B1 LYS 356 HG3 -0.08 -0.04 0.12 -0.04 1.46 1.42 2x12B1 LYS 356 HD2 -0.04 0.01 0.02 -0.04 1.69 1.63 2x12B1 LYS 356 HD3 -0.02 0.01 -0.01 -0.04 1.68 1.62 2x12B1 LYS 356 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 2x12B1 LYS 356 HE3 -0.03 -0.01 0.00 -0.04 2.99 2.91 2x12B1 HIS 357 H 0.06 0.71 0.46 -0.55 8.41 9.10 2x12B1 HIS 357 HA 0.05 0.14 0.63 -0.75 4.63 4.70 2x12B1 HIS 357 HB2 0.22 -0.02 0.04 -0.04 3.26 3.46 2x12B1 HIS 357 HB3 0.14 -0.10 0.02 -0.04 3.20 3.21 2x12B1 HIS 357 HD2 0.01 -0.04 -0.11 -0.04 6.97 6.78 2x12B1 HIS 357 HE1 0.02 0.00 -0.09 -0.04 7.75 7.64 2x12B1 THR 358 H 0.19 0.13 0.17 -0.55 8.28 8.22 2x12B1 THR 358 HA 0.13 0.27 1.06 -0.75 4.39 5.09 2x12B1 THR 358 HB 0.08 -0.10 0.22 -0.04 4.32 4.49 2x12B1 THR 358 HG23 0.06 0.02 -0.10 -0.04 1.22 1.16 2x12B1 ILE 359 H 0.14 0.57 0.38 -0.55 8.25 8.79 2x12B1 ILE 359 HA 0.12 0.21 0.90 -0.75 4.18 4.65 2x12B1 ILE 359 HB 0.15 -0.08 0.16 -0.04 1.89 2.08 2x12B1 ILE 359 HG12 0.09 0.02 -0.09 -0.04 1.49 1.48 2x12B1 ILE 359 HG13 0.16 -0.09 -0.04 -0.04 1.21 1.19 2x12B1 ILE 359 HG23 0.15 0.02 -0.09 -0.04 0.93 0.97 2x12B1 ILE 359 HD13 -0.02 0.01 -0.06 -0.04 0.88 0.77 2x12B1 THR 360 H 0.14 0.81 0.48 -0.55 8.28 9.15 2x12B1 THR 360 HA 0.03 0.17 0.87 -0.75 4.39 4.72 2x12B1 THR 360 HB 0.01 0.08 0.11 -0.04 4.32 4.48 2x12B1 THR 360 HG23 0.04 -0.02 -0.16 -0.04 1.22 1.03 2x12B1 PHE 361 H -0.26 0.45 0.34 -0.55 8.34 8.31 2x12B1 PHE 361 HA 0.01 0.32 0.54 -0.75 4.62 4.73 2x12B1 PHE 361 HB2 -0.09 0.06 0.09 -0.04 3.15 3.17 2x12B1 PHE 361 HB3 -0.11 0.04 -0.08 -0.04 3.06 2.88 2x12B1 PHE 361 HD2 -0.04 0.04 -0.41 -0.04 7.28 6.84 2x12B1 PHE 361 HE2 -0.52 0.00 -0.22 -0.04 7.38 6.61 2x12B1 PHE 361 HZ -0.65 0.00 -0.18 -0.04 7.32 6.45 2x12B1 ASP 362 H 0.24 0.54 0.31 -0.55 8.40 8.95 2x12B1 ASP 362 HA 0.17 0.28 1.11 -0.75 4.63 5.44 2x12B1 ASP 362 HB2 0.10 -0.07 -0.00 -0.04 2.71 2.70 2x12B1 ASP 362 HB3 0.10 -0.01 -0.03 -0.04 2.70 2.71 2x12B1 THR 363 H 0.27 0.64 0.32 -0.55 8.28 8.97 2x12B1 THR 363 HA 0.19 0.17 0.77 -0.75 4.39 4.77 2x12B1 THR 363 HB 0.26 0.16 -0.04 -0.04 4.32 4.66 2x12B1 THR 363 HG23 0.33 -0.02 -0.31 -0.04 1.22 1.17 2x12B1 ALA 364 H 0.13 0.18 0.10 -0.55 8.40 8.26 2x12B1 ALA 364 HA 0.16 0.05 0.60 -0.75 4.34 4.40 2x12B1 ALA 364 HB3 0.09 0.01 0.05 -0.04 1.41 1.51 2x12B1 PHE 365 H 0.28 0.40 0.18 -0.55 8.34 8.65 2x12B1 PHE 365 HA 0.10 0.26 0.97 -0.75 4.62 5.20 2x12B1 PHE 365 HB2 0.18 -0.02 -0.03 -0.04 3.15 3.24 2x12B1 PHE 365 HB3 0.21 0.18 0.24 -0.04 3.06 3.65 2x12B1 PHE 365 HD2 0.16 0.09 -0.16 -0.04 7.28 7.33 2x12B1 PHE 365 HE2 0.04 0.07 -0.26 -0.04 7.38 7.19 2x12B1 PHE 365 HZ 0.01 0.04 -0.41 -0.04 7.32 6.93 2x12B1 SER 366 H -0.36 0.60 0.26 -0.55 8.46 8.41 2x12B1 SER 366 HA -0.06 0.20 0.69 -0.75 4.49 4.57 2x12B1 SER 366 HB2 -0.08 -0.04 0.18 -0.04 3.95 3.97 2x12B1 SER 366 HB3 -0.07 0.01 0.05 -0.04 3.93 3.88 2x12B1 GLY 367 H -1.04 0.08 -0.29 -0.55 8.43 6.63 2x12B1 GLY 367 HA2 -0.13 0.14 0.77 -0.51 4.01 4.27 2x12B1 GLY 367 HA3 -0.33 -0.03 0.25 -0.51 4.01 3.39 2x12B1 ARG 368 H 0.08 0.04 0.11 -0.55 8.46 8.14 2x12B1 ARG 368 HA 0.19 0.29 0.70 -0.75 4.34 4.78 2x12B1 ARG 368 HB2 0.09 -0.06 0.10 -0.04 1.90 1.98 2x12B1 ARG 368 HB3 0.11 -0.09 0.18 -0.04 1.80 1.95 2x12B1 ARG 368 HG2 0.07 0.11 0.03 -0.04 1.67 1.84 2x12B1 ARG 368 HG3 0.05 0.02 -0.01 -0.04 1.67 1.69 2x12B1 ARG 368 HD2 0.04 -0.01 0.03 -0.04 3.22 3.23 2x12B1 ARG 368 HD3 0.05 -0.04 0.05 -0.04 3.22 3.24 2x12B1 ALA 369 H 0.18 0.19 0.12 -0.55 8.40 8.35 2x12B1 ALA 369 HA 0.02 0.11 0.32 -0.75 4.34 4.04 2x12B1 ALA 369 HB3 0.14 0.03 0.06 -0.04 1.41 1.60 2x12B1 ASN 370 H 0.08 0.08 -0.18 -0.55 8.53 7.96 2x12B1 ASN 370 HA 0.03 0.13 0.28 -0.75 4.76 4.46 2x12B1 ASN 370 HB2 0.06 -0.04 -0.03 -0.04 2.88 2.83 2x12B1 ASN 370 HB3 0.04 0.05 0.02 -0.04 2.79 2.86 2x12B1 ASN 370 HD21 0.05 0.05 0.02 -0.04 7.03 7.11 2x12B1 ASN 370 HD22 0.05 -0.02 0.01 -0.04 7.74 7.74 2x12B1 ASP 371 H 0.13 0.27 -0.54 -0.55 8.40 7.71 2x12B1 ASP 371 HA 0.09 0.10 0.43 -0.75 4.63 4.50 2x12B1 ASP 371 HB2 0.29 0.15 -0.04 -0.04 2.71 3.07 2x12B1 ASP 371 HB3 0.17 -0.01 0.06 -0.04 2.70 2.88 2x12B1 LEU 372 H 0.02 0.69 -0.37 -0.55 8.37 8.16 2x12B1 LEU 372 HA -0.16 0.03 0.52 -0.75 4.35 3.99 2x12B1 LEU 372 HB2 -0.17 0.18 0.09 -0.04 1.64 1.70 2x12B1 LEU 372 HB3 -0.30 -0.10 0.09 -0.04 1.64 1.28 2x12B1 LEU 372 HG -0.37 0.09 0.03 -0.04 1.64 1.35 2x12B1 LEU 372 HD13 -0.65 -0.01 -0.01 -0.04 0.93 0.22 2x12B1 LEU 372 HD23 -0.87 -0.02 -0.06 -0.04 0.89 -0.10 2x12B1 ALA 373 H 0.01 0.39 -0.34 -0.55 8.40 7.91 2x12B1 ALA 373 HA -0.02 0.14 0.52 -0.75 4.34 4.22 2x12B1 ALA 373 HB3 0.01 0.01 0.11 -0.04 1.41 1.50 2x12B1 ASP 374 H 0.05 0.32 -0.74 -0.55 8.40 7.48 2x12B1 ASP 374 HA 0.03 0.20 0.61 -0.75 4.63 4.72 2x12B1 ASP 374 HB2 0.07 0.05 -0.01 -0.04 2.71 2.78 2x12B1 ASP 374 HB3 0.06 -0.04 0.13 -0.04 2.70 2.80 2x12B1 LEU 375 H 0.01 0.30 -0.11 -0.55 8.37 8.02 2x12B1 LEU 375 HA 0.14 0.03 0.56 -0.75 4.35 4.33 2x12B1 LEU 375 HB2 -0.14 0.01 0.10 -0.04 1.64 1.58 2x12B1 LEU 375 HB3 -0.08 -0.03 0.11 -0.04 1.64 1.60 2x12B1 LEU 375 HG 0.05 0.00 -0.44 -0.04 1.64 1.21 2x12B1 LEU 375 HD13 0.01 0.00 -0.12 -0.04 0.93 0.78 2x12B1 LEU 375 HD23 0.04 -0.01 -0.14 -0.04 0.89 0.74 2x12B1 GLU 376 H 0.07 0.19 0.10 -0.55 8.60 8.42 2x12B1 GLU 376 HA -0.01 0.42 0.81 -0.75 4.29 4.75 2x12B1 GLU 376 HB2 0.03 -0.04 -0.04 -0.04 2.09 2.00 2x12B1 GLU 376 HB3 0.01 -0.05 -0.10 -0.04 1.99 1.81 2x12B1 GLU 376 HG2 0.01 0.03 -0.05 -0.04 2.34 2.29 2x12B1 GLU 376 HG3 0.02 -0.04 -0.50 -0.04 2.34 1.78 2x12B1 ILE 377 H -0.05 0.46 0.24 -0.55 8.25 8.35 2x12B1 ILE 377 HA -0.08 0.25 0.82 -0.75 4.18 4.42 2x12B1 ILE 377 HB -0.07 0.04 -0.23 -0.04 1.89 1.59 2x12B1 ILE 377 HG12 -0.31 0.04 -0.13 -0.04 1.49 1.05 2x12B1 ILE 377 HG13 -0.22 0.04 -0.04 -0.04 1.21 0.95 2x12B1 ILE 377 HG23 -0.27 -0.02 -0.18 -0.04 0.93 0.43 2x12B1 ILE 377 HD13 -0.72 -0.01 -0.16 -0.04 0.88 -0.05 2x12B1 LYS 378 H -0.13 0.39 0.25 -0.55 8.42 8.38 2x12B1 LYS 378 HA -0.02 0.36 1.01 -0.75 4.32 4.91 2x12B1 LYS 378 HB2 -0.01 -0.02 -0.08 -0.04 1.87 1.72 2x12B1 LYS 378 HB3 0.01 -0.07 0.09 -0.04 1.79 1.78 2x12B1 LYS 378 HG2 -0.03 0.07 -0.08 -0.04 1.46 1.38 2x12B1 LYS 378 HG3 -0.02 0.05 -0.09 -0.04 1.46 1.37 2x12B1 LYS 378 HD2 -0.02 0.02 -0.09 -0.04 1.69 1.55 2x12B1 LYS 378 HD3 0.01 -0.06 -0.09 -0.04 1.68 1.50 2x12B1 LYS 378 HE2 -0.32 0.01 -0.15 -0.04 2.99 2.49 2x12B1 LYS 378 HE3 -0.48 0.06 -0.14 -0.04 2.99 2.39 2x12B1 LEU 380 HA -0.05 0.02 0.47 -0.75 4.35 4.04 2x12B1 LEU 380 HB2 -0.06 -0.03 0.03 -0.04 1.64 1.54 2x12B1 LEU 380 HB3 -0.11 0.05 -0.21 -0.04 1.64 1.34 2x12B1 LEU 380 HG -0.13 -0.08 -0.11 -0.04 1.64 1.28 2x12B1 LEU 380 HD13 -0.35 -0.02 -0.34 -0.04 0.93 0.18 2x12B1 LEU 380 HD23 -0.14 -0.01 -0.36 -0.04 0.89 0.34 2x12B1 ALA 381 H -0.15 0.36 0.37 -0.55 8.40 8.43 2x12B1 ALA 381 HA -0.29 0.30 0.86 -0.75 4.34 4.45 2x12B1 ALA 381 HB3 -0.94 -0.04 0.13 -0.04 1.41 0.52 2x12B1 ALA 382 H -0.18 0.66 0.46 -0.55 8.40 8.80 2x12B1 ALA 382 HA -0.11 0.23 0.55 -0.75 4.34 4.26 2x12B1 ALA 382 HB3 -0.03 -0.03 -0.05 -0.04 1.41 1.26 2x12B1 THR 383 H -0.07 0.67 0.26 -0.55 8.28 8.59 2x12B1 THR 383 HA 0.01 0.34 0.98 -0.75 4.39 4.97 2x12B1 THR 383 HB -0.07 -0.04 0.00 -0.04 4.32 4.17 2x12B1 THR 383 HG23 -0.03 -0.00 -0.23 -0.04 1.22 0.92 2x12B1 THR 384 H -0.13 0.59 0.21 -0.55 8.28 8.41 2x12B1 THR 384 HA -0.19 0.27 0.78 -0.75 4.39 4.49 2x12B1 THR 384 HB -0.12 -0.20 0.06 -0.04 4.32 4.02 2x12B1 THR 384 HG23 -0.91 0.01 -0.27 -0.04 1.22 0.00 2x12B1 LEU 385 H -0.03 0.21 0.10 -0.55 8.37 8.11 2x12B1 LEU 385 HA 0.01 0.12 0.30 -0.75 4.35 4.03 2x12B1 LEU 385 HB2 0.02 -0.02 0.05 -0.04 1.64 1.65 2x12B1 LEU 385 HB3 0.02 0.02 0.03 -0.04 1.64 1.67 2x12B1 LEU 385 HG -0.01 0.01 -0.01 -0.04 1.64 1.59 2x12B1 LEU 385 HD13 0.02 0.00 -0.04 -0.04 0.93 0.87 2x12B1 LEU 385 HD23 -0.01 0.01 -0.17 -0.04 0.89 0.67 2x12B1 SER 386 H 0.07 -0.19 -0.09 -0.55 8.46 7.70 2x12B1 SER 386 HA 0.12 0.37 0.63 -0.75 4.49 4.86 2x12B1 SER 386 HB2 0.07 0.03 0.09 -0.04 3.95 4.10 2x12B1 SER 386 HB3 0.05 -0.04 -0.31 -0.04 3.93 3.58 2x12B1 ASP 387 H 0.09 -0.14 0.07 -0.55 8.40 7.86 2x12B1 ASP 387 HA 0.08 0.23 0.54 -0.75 4.63 4.73 2x12B1 ASP 387 HB2 0.07 -0.00 0.05 -0.04 2.71 2.78 2x12B1 ASP 387 HB3 0.09 -0.04 0.05 -0.04 2.70 2.76 2x12B1 PRO 388 HA -0.36 0.13 0.44 -0.51 4.44 4.14 2x12B1 PRO 388 HB2 -0.38 0.03 0.02 -0.04 2.28 1.91 2x12B1 PRO 388 HB3 -1.50 0.12 0.02 -0.04 2.02 0.62 2x12B1 PRO 388 HG2 -0.13 -0.01 -0.03 -0.04 2.03 1.82 2x12B1 PRO 388 HG3 -0.15 0.07 0.04 -0.04 2.03 1.95 2x12B1 PRO 388 HD2 -0.02 0.02 0.21 -0.04 3.68 3.85 2x12B1 PRO 388 HD3 -0.01 0.34 0.24 -0.04 3.65 4.17 2x12B1 HIS 389 H 0.14 0.08 -0.44 -0.55 8.41 7.63 2x12B1 HIS 389 HA -0.13 0.21 0.76 -0.75 4.63 4.72 2x12B1 HIS 389 HB2 -0.13 0.02 -0.02 -0.04 3.26 3.09 2x12B1 HIS 389 HB3 -0.09 -0.04 0.14 -0.04 3.20 3.17 2x12B1 HIS 389 HD2 -0.57 -0.03 -0.03 -0.04 6.97 6.29 2x12B1 HIS 389 HE1 -0.25 0.00 -0.00 -0.04 7.75 7.46 2x12B1 PHE 390 H -0.40 0.39 -0.02 -0.55 8.34 7.77 2x12B1 PHE 390 HA 0.17 0.14 0.63 -0.75 4.62 4.81 2x12B1 PHE 390 HB2 0.10 -0.14 -0.11 -0.04 3.15 2.96 2x12B1 PHE 390 HB3 0.07 0.08 -0.36 -0.04 3.06 2.81 2x12B1 PHE 390 HD2 -0.01 -0.06 -0.46 -0.04 7.28 6.71 2x12B1 PHE 390 HE2 -0.03 0.04 -0.22 -0.04 7.38 7.12 2x12B1 PHE 390 HZ 0.02 0.04 -0.53 -0.04 7.32 6.82 2x12B1 TYR 391 H 0.42 0.18 -0.06 -0.55 8.29 8.28 2x12B1 TYR 391 HA 0.01 0.19 0.65 -0.75 4.56 4.66 2x12B1 TYR 391 HB2 -0.01 0.09 -0.30 -0.04 3.06 2.80 2x12B1 TYR 391 HB3 -0.06 -0.06 0.10 -0.04 2.98 2.92 2x12B1 TYR 391 HD2 -0.02 0.04 -0.16 -0.04 7.15 6.97 2x12B1 TYR 391 HE2 -0.01 0.03 0.04 -0.04 6.85 6.88 2x12B1 GLU 392 H -0.01 0.31 -0.19 -0.55 8.60 8.16 2x12B1 GLU 392 HA -0.08 0.09 0.85 -0.75 4.29 4.39 2x12B1 GLU 392 HB2 0.04 0.08 0.04 -0.04 2.09 2.21 2x12B1 GLU 392 HB3 -0.04 0.12 0.02 -0.04 1.99 2.05 2x12B1 GLU 392 HG2 0.29 -0.09 -0.32 -0.04 2.34 2.18 2x12B1 GLU 392 HG3 0.04 0.03 -0.09 -0.04 2.34 2.28 2x12B1 ASP 393 H -0.46 0.08 -0.26 -0.55 8.40 7.21 2x12B1 ASP 393 HA -1.92 0.19 0.44 -0.75 4.63 2.58 2x12B1 ASP 393 HB2 -0.71 0.01 0.03 -0.04 2.71 1.99 2x12B1 ASP 393 HB3 -0.93 0.06 -0.04 -0.04 2.70 1.74 2x12B1 GLY 394 H -0.46 0.15 -0.10 -0.55 8.43 7.48 2x12B1 GLY 394 HA2 -0.25 0.27 0.75 -0.51 4.01 4.27 2x12B1 GLY 394 HA3 -0.36 0.03 0.20 -0.51 4.01 3.38 2x12B1 SER 395 H -0.22 0.06 -0.44 -0.55 8.46 7.31 2x12B1 SER 395 HA -0.13 0.08 0.00 -0.75 4.49 3.69 2x12B1 SER 395 HB2 -0.10 0.06 -0.01 -0.04 3.95 3.87 2x12B1 SER 395 HB3 -0.11 -0.06 -0.01 -0.04 3.93 3.72 2x12B1 LYS 396 H -0.13 0.08 -0.16 -0.55 8.42 7.65 2x12B1 LYS 396 HA -0.10 0.15 0.84 -0.75 4.32 4.46 2x12B1 LYS 396 HB2 -0.10 0.09 -0.01 -0.04 1.87 1.81 2x12B1 LYS 396 HB3 -0.08 -0.01 -0.05 -0.04 1.79 1.61 2x12B1 LYS 396 HG2 -0.08 0.02 0.00 -0.04 1.46 1.35 2x12B1 LYS 396 HG3 -0.11 -0.03 -0.14 -0.04 1.46 1.14 2x12B1 LYS 396 HD2 -0.17 -0.07 -0.04 -0.04 1.69 1.37 2x12B1 LYS 396 HD3 -0.12 0.07 -0.11 -0.04 1.68 1.47 2x12B1 LYS 396 HE2 -0.07 -0.02 -0.02 -0.04 2.99 2.84 2x12B1 LYS 396 HE3 -0.09 -0.03 0.00 -0.04 2.99 2.83 2x12B1 GLY 397 H -0.13 0.30 0.22 -0.55 8.43 8.26 2x12B1 GLY 397 HA2 -0.20 -0.05 0.49 -0.51 4.01 3.74 2x12B1 GLY 397 HA3 -0.21 0.15 0.38 -0.51 4.01 3.82 2x12B1 ASN 398 H -0.80 0.66 0.33 -0.55 8.53 8.18 2x12B1 ASN 398 HA -0.44 0.09 0.41 -0.75 4.76 4.07 2x12B1 ASN 398 HB2 -0.32 0.05 -0.27 -0.04 2.88 2.30 2x12B1 ASN 398 HB3 -0.65 -0.00 -0.05 -0.04 2.79 2.05 2x12B1 ASN 398 HD21 0.00 -0.01 0.05 -0.04 7.03 7.03 2x12B1 ASN 398 HD22 -0.03 -0.01 0.00 -0.04 7.74 7.66 2x12B1 TYR 399 H -0.06 0.21 0.18 -0.55 8.29 8.07 2x12B1 TYR 399 HA -0.04 0.19 0.94 -0.75 4.56 4.90 2x12B1 TYR 399 HB2 -0.02 -0.02 0.04 -0.04 3.06 3.02 2x12B1 TYR 399 HB3 0.00 0.07 -0.12 -0.04 2.98 2.89 2x12B1 TYR 399 HD2 -0.04 -0.02 -0.28 -0.04 7.15 6.77 2x12B1 TYR 399 HE2 -0.04 0.03 -0.08 -0.04 6.85 6.72 2x12B1 GLY 400 H 0.26 0.62 0.16 -0.55 8.43 8.92 2x12B1 GLY 400 HA2 0.15 0.17 0.72 -0.51 4.01 4.54 2x12B1 GLY 400 HA3 0.15 0.05 0.42 -0.51 4.01 4.13 2x12B1 ARG 401 H 0.03 0.33 0.19 -0.55 8.46 8.46 2x12B1 ARG 401 HA 0.02 0.13 0.62 -0.75 4.34 4.36 2x12B1 ARG 401 HB2 -0.01 -0.01 0.03 -0.04 1.90 1.87 2x12B1 ARG 401 HB3 -0.00 -0.01 0.04 -0.04 1.80 1.78 2x12B1 ARG 401 HG2 0.01 -0.02 -0.05 -0.04 1.67 1.58 2x12B1 ARG 401 HG3 -0.00 0.02 -0.02 -0.04 1.67 1.62 2x12B1 ARG 401 HD2 0.04 0.05 -0.60 -0.04 3.22 2.66 2x12B1 ARG 401 HD3 0.01 -0.02 -0.11 -0.04 3.22 3.07 2x12B1 TYR 402 H 0.01 0.15 -0.03 -0.55 8.29 7.86 2x12B1 TYR 402 HA -0.10 0.15 0.48 -0.75 4.56 4.33 2x12B1 TYR 402 HB2 -0.45 0.05 -0.14 -0.04 3.06 2.47 2x12B1 TYR 402 HB3 -0.57 0.01 -0.03 -0.04 2.98 2.35 2x12B1 TYR 402 HD2 -0.04 0.06 -0.24 -0.04 7.15 6.89 2x12B1 TYR 402 HE2 0.16 0.02 -0.05 -0.04 6.85 6.94 2x12B1 ASN 403 H -0.44 0.20 0.06 -0.55 8.53 7.81 2x12B1 ASN 403 HA -0.15 0.05 0.28 -0.75 4.76 4.19 2x12B1 ASN 403 HB2 0.04 0.14 0.08 -0.04 2.88 3.09 2x12B1 ASN 403 HB3 -0.03 0.04 0.20 -0.04 2.79 2.95 2x12B1 ASN 403 HD21 0.03 0.01 -0.04 -0.04 7.03 7.00 2x12B1 ASN 403 HD22 0.21 0.04 -0.09 -0.04 7.74 7.86 2x12B1 GLY 404 H -0.06 -0.02 -0.38 -0.55 8.43 7.41 2x12B1 GLY 404 HA2 -0.02 0.00 0.23 -0.51 4.01 3.72 2x12B1 GLY 404 HA3 -0.02 0.06 0.17 -0.51 4.01 3.70 2x12B1 GLN 405 H 0.00 -0.25 -0.25 -0.55 8.47 7.43 2x12B1 GLN 405 HA 0.01 0.24 0.78 -0.75 4.36 4.64 2x12B1 GLN 405 HB2 0.03 -0.12 -0.02 -0.04 2.15 2.00 2x12B1 GLN 405 HB3 0.03 0.02 0.08 -0.04 2.02 2.11 2x12B1 GLN 405 HG2 0.04 0.15 -0.33 -0.04 2.40 2.23 2x12B1 GLN 405 HG3 0.10 -0.04 -0.02 -0.04 2.39 2.39 2x12B1 GLN 405 HE21 0.03 -0.08 -0.01 -0.04 6.97 6.88 2x12B1 GLN 405 HE22 0.02 0.17 -0.16 -0.04 7.69 7.69 2x12B1 THR 406 H 0.02 0.34 -0.10 -0.55 8.28 8.00 2x12B1 THR 406 HA 0.04 0.40 0.41 -0.75 4.39 4.49 2x12B1 THR 406 HB -0.09 -0.03 0.08 -0.04 4.32 4.25 2x12B1 THR 406 HG23 -0.03 0.05 0.10 -0.04 1.22 1.29 2x12B1 ALA 407 H 0.08 0.25 -0.19 -0.55 8.40 7.99 2x12B1 ALA 407 HA 0.12 0.27 0.83 -0.75 4.34 4.81 2x12B1 ALA 407 HB3 -0.22 -0.01 -0.13 -0.04 1.41 1.02 2x12B1 PRO 408 HA -0.29 0.14 0.60 -0.51 4.44 4.38 2x12B1 PRO 408 HB2 -0.11 0.05 -0.08 -0.04 2.28 2.10 2x12B1 PRO 408 HB3 -0.17 0.00 0.04 -0.04 2.02 1.85 2x12B1 PRO 408 HG2 -0.17 0.04 0.21 -0.04 2.03 2.06 2x12B1 PRO 408 HG3 -0.25 0.02 0.07 -0.04 2.03 1.83 2x12B1 PRO 408 HD2 0.19 0.11 0.26 -0.04 3.68 4.19 2x12B1 PRO 408 HD3 0.13 0.18 0.29 -0.04 3.65 4.21 2x12B1 TYR 409 H -0.42 0.97 0.48 -0.55 8.29 8.77 2x12B1 TYR 409 HA 0.17 0.08 0.99 -0.75 4.56 5.05 2x12B1 TYR 409 HB2 0.03 0.01 -0.13 -0.04 3.06 2.92 2x12B1 TYR 409 HB3 0.07 -0.05 -0.28 -0.04 2.98 2.68 2x12B1 TYR 409 HD2 -0.09 0.13 -0.34 -0.04 7.15 6.81 2x12B1 TYR 409 HE2 -0.09 0.12 -0.37 -0.04 6.85 6.47 2x12B1 VAL 410 H 0.31 0.58 0.27 -0.55 8.24 8.85 2x12B1 VAL 410 HA 0.00 0.18 0.84 -0.75 4.13 4.41 2x12B1 VAL 410 HB 0.29 0.07 0.01 -0.04 2.12 2.45 2x12B1 VAL 410 HG13 0.10 -0.01 -0.37 -0.04 0.97 0.65 2x12B1 VAL 410 HG23 -0.04 -0.00 -0.14 -0.04 0.95 0.73 2x12B1 ILE 411 H -0.02 0.54 0.04 -0.55 8.25 8.26 2x12B1 ILE 411 HA -0.01 0.15 0.86 -0.75 4.18 4.44 2x12B1 ILE 411 HB -0.05 -0.09 -0.23 -0.04 1.89 1.48 2x12B1 ILE 411 HG12 -0.00 0.03 -0.08 -0.04 1.49 1.40 2x12B1 ILE 411 HG13 0.04 -0.02 -0.34 -0.04 1.21 0.84 2x12B1 ILE 411 HG23 -0.02 0.04 -0.21 -0.04 0.93 0.70 2x12B1 ILE 411 HD13 -0.06 -0.02 -0.17 -0.04 0.88 0.60 2x12B1 ALA 412 H 0.17 0.15 0.05 -0.55 8.40 8.23 2x12B1 ALA 412 HA 0.13 0.01 0.26 -0.75 4.34 3.98 2x12B1 ALA 412 HB3 0.25 -0.04 -0.07 -0.04 1.41 1.51 2x12B1 ASN 413 H -0.00 0.06 0.16 -0.55 8.53 8.20 2x12B1 ASN 413 HA -0.16 0.14 0.55 -0.75 4.76 4.54 2x12B1 ASN 413 HB2 -0.07 -0.05 0.20 -0.04 2.88 2.92 2x12B1 ASN 413 HB3 -0.67 0.01 0.10 -0.04 2.79 2.18 2x12B1 ASN 413 HD21 -0.18 -0.19 0.05 -0.04 7.03 6.66 2x12B1 ASN 413 HD22 -0.06 0.56 0.33 -0.04 7.74 8.53 2x12B1 ASP 414 H 0.08 -0.13 -0.19 -0.55 8.40 7.61 2x12B1 ASP 414 HA 0.09 0.26 0.74 -0.75 4.63 4.97 2x12B1 ASP 414 HB2 0.27 -0.08 -0.02 -0.04 2.71 2.84 2x12B1 ASP 414 HB3 0.17 -0.05 0.20 -0.04 2.70 2.98 2x12B1 SER 415 H 0.12 0.05 0.14 -0.55 8.46 8.22 2x12B1 SER 415 HA 0.06 0.22 0.24 -0.75 4.49 4.26 2x12B1 SER 415 HB2 0.03 -0.03 0.11 -0.04 3.95 4.02 2x12B1 SER 415 HB3 0.08 0.03 -0.00 -0.04 3.93 4.00 2x12B1 GLY 416 H 0.03 -0.20 -0.06 -0.55 8.43 7.66 2x12B1 GLY 416 HA2 -0.27 0.25 0.62 -0.51 4.01 4.11 2x12B1 GLY 416 HA3 -0.11 -0.05 0.26 -0.51 4.01 3.60 2x12B1 THR 417 H -0.26 0.62 0.38 -0.55 8.28 8.46 2x12B1 THR 417 HA -0.74 0.08 0.48 -0.75 4.39 3.45 2x12B1 THR 417 HB -0.04 0.14 -0.24 -0.04 4.32 4.14 2x12B1 THR 417 HG23 -0.15 0.03 -0.21 -0.04 1.22 0.86 2x12B1 ALA 418 H -1.60 0.15 0.11 -0.55 8.40 6.51 2x12B1 ALA 418 HA -1.34 0.04 0.28 -0.75 4.34 2.57 2x12B1 ALA 418 HB3 -0.26 0.02 0.09 -0.04 1.41 1.22 2x12B1 ILE 419 H -1.34 0.02 -0.21 -0.55 8.25 6.16 2x12B1 ILE 419 HA -0.14 0.47 0.71 -0.75 4.18 4.47 2x12B1 ILE 419 HB 0.24 -0.04 -0.05 -0.04 1.89 2.00 2x12B1 ILE 419 HG12 -0.12 0.11 -0.09 -0.04 1.49 1.34 2x12B1 ILE 419 HG13 -0.39 -0.16 -0.30 -0.04 1.21 0.32 2x12B1 ILE 419 HG23 -0.00 0.04 -0.36 -0.04 0.93 0.56 2x12B1 ILE 419 HD13 0.09 -0.02 -0.21 -0.04 0.88 0.69 2x12B1 GLY 420 H -0.03 0.53 0.33 -0.55 8.43 8.71 2x12B1 GLY 420 HA2 0.11 0.15 0.34 -0.51 4.01 4.10 2x12B1 GLY 420 HA3 0.08 -0.04 0.36 -0.51 4.01 3.90 2x12B1 GLY 421 H 0.06 0.46 0.36 -0.55 8.43 8.77 2x12B1 GLY 421 HA2 0.09 0.00 0.43 -0.51 4.01 4.03 2x12B1 GLY 421 HA3 0.05 0.16 0.63 -0.51 4.01 4.34 2x12B1 TYR 422 H 0.18 0.32 0.25 -0.55 8.29 8.49 2x12B1 TYR 422 HA 0.20 0.34 1.10 -0.75 4.56 5.44 2x12B1 TYR 422 HB2 0.08 -0.09 -0.34 -0.04 3.06 2.67 2x12B1 TYR 422 HB3 0.08 -0.04 -0.09 -0.04 2.98 2.89 2x12B1 TYR 422 HD2 0.02 -0.08 -0.34 -0.04 7.15 6.71 2x12B1 TYR 422 HE2 0.07 -0.01 -0.18 -0.04 6.85 6.69 2x12B1 GLN 423 H -0.37 0.67 0.34 -0.55 8.47 8.56 2x12B1 GLN 423 HA 0.04 0.17 1.06 -0.75 4.36 4.87 2x12B1 GLN 423 HB2 0.20 -0.02 0.00 -0.04 2.15 2.29 2x12B1 GLN 423 HB3 0.00 -0.05 0.23 -0.04 2.02 2.16 2x12B1 GLN 423 HG2 0.00 -0.06 -0.12 -0.04 2.40 2.17 2x12B1 GLN 423 HG3 -0.01 0.22 -0.35 -0.04 2.39 2.21 2x12B1 GLN 423 HE21 0.04 -0.03 -0.09 -0.04 6.97 6.86 2x12B1 GLN 423 HE22 0.14 0.00 -0.07 -0.04 7.69 7.72 2x12B1 VAL 424 H -0.01 0.79 0.34 -0.55 8.24 8.81 2x12B1 VAL 424 HA 0.04 0.21 0.72 -0.75 4.13 4.34 2x12B1 VAL 424 HB -0.13 -0.10 0.08 -0.04 2.12 1.94 2x12B1 VAL 424 HG13 -0.34 0.03 -0.17 -0.04 0.97 0.44 2x12B1 VAL 424 HG23 -0.34 0.00 -0.17 -0.04 0.95 0.40 2x12B1 SER 425 H 0.00 0.36 -0.14 -0.55 8.46 8.14 2x12B1 SER 425 HA -0.01 0.13 0.51 -0.75 4.49 4.36 2x12B1 SER 425 HB2 -0.01 -0.02 -0.32 -0.04 3.95 3.56 2x12B1 SER 425 HB3 0.00 -0.09 0.06 -0.04 3.93 3.87 2x12B1 GLY 426 H -0.03 0.46 -0.12 -0.55 8.43 8.20 2x12B1 GLY 426 HA2 -0.02 -0.08 0.13 -0.51 4.01 3.54 2x12B1 GLY 426 HA3 0.01 0.26 0.67 -0.51 4.01 4.45 2x12B1 VAL 427 H -0.07 0.48 0.16 -0.55 8.24 8.26 2x12B1 VAL 427 HA 0.12 0.16 0.78 -0.75 4.13 4.44 2x12B1 VAL 427 HB -0.23 -0.05 -0.06 -0.04 2.12 1.74 2x12B1 VAL 427 HG13 -0.45 0.04 -0.21 -0.04 0.97 0.31 2x12B1 VAL 427 HG23 -0.37 -0.01 -0.02 -0.04 0.95 0.51 2x12B1 ASN 428 H 0.01 0.69 0.27 -0.55 8.53 8.95 2x12B1 ASN 428 HA 0.02 0.01 0.29 -0.75 4.76 4.33 2x12B1 ASN 428 HB2 -0.02 0.04 0.11 -0.04 2.88 2.96 2x12B1 ASN 428 HB3 0.00 -0.09 -0.01 -0.04 2.79 2.66 2x12B1 ASN 428 HD21 0.04 -0.07 -0.11 -0.04 7.03 6.84 2x12B1 ASN 428 HD22 0.00 0.08 0.01 -0.04 7.74 7.79 2x12B1 ALA 429 H 0.01 0.13 0.17 -0.55 8.40 8.17 2x12B1 ALA 429 HA -0.00 0.12 0.35 -0.75 4.34 4.06 2x12B1 ALA 429 HB3 0.01 0.01 0.12 -0.04 1.41 1.51 2x12B1 ASP 430 H 0.00 0.01 -0.44 -0.55 8.40 7.43 2x12B1 ASP 430 HA 0.01 0.27 0.75 -0.75 4.63 4.91 2x12B1 ASP 430 HB2 0.01 0.03 0.15 -0.04 2.71 2.86 2x12B1 ASP 430 HB3 0.01 -0.01 -0.03 -0.04 2.70 2.63 2x12B1 SER 431 H -0.00 0.51 -0.18 -0.55 8.46 8.25 2x12B1 SER 431 HA 0.05 0.18 0.86 -0.75 4.49 4.82 2x12B1 SER 431 HB2 -0.04 0.07 0.02 -0.04 3.95 3.96 2x12B1 SER 431 HB3 0.11 -0.04 0.15 -0.04 3.93 4.11 2x12B1 ILE 432 H 0.01 0.18 -0.20 -0.55 8.25 7.70 2x12B1 ILE 432 HA 0.07 0.04 0.47 -0.75 4.18 4.00 2x12B1 ILE 432 HB 0.01 0.14 0.07 -0.04 1.89 2.07 2x12B1 ILE 432 HG12 -0.08 -0.05 -0.08 -0.04 1.49 1.23 2x12B1 ILE 432 HG13 -0.05 0.13 -0.18 -0.04 1.21 1.06 2x12B1 ILE 432 HG23 0.03 -0.02 -0.30 -0.04 0.93 0.60 2x12B1 ILE 432 HD13 -0.02 -0.02 -0.06 -0.04 0.88 0.74 2x12B1 PRO 433 HA 0.06 0.20 0.50 -0.51 4.44 4.69 2x12B1 PRO 433 HB2 0.08 -0.09 -0.04 -0.04 2.28 2.19 2x12B1 PRO 433 HB3 0.06 0.09 0.03 -0.04 2.02 2.16 2x12B1 PRO 433 HG2 0.19 -0.07 -0.02 -0.04 2.03 2.09 2x12B1 PRO 433 HG3 0.19 0.06 0.02 -0.04 2.03 2.26 2x12B1 PRO 433 HD2 0.10 0.05 0.16 -0.04 3.68 3.94 2x12B1 PRO 433 HD3 0.31 0.27 0.21 -0.04 3.65 4.40 2x12B1 SER 434 H 0.04 0.13 0.10 -0.55 8.46 8.19 2x12B1 SER 434 HA 0.04 0.10 0.08 -0.75 4.49 3.95 2x12B1 SER 434 HB2 0.02 0.02 0.12 -0.04 3.95 4.07 2x12B1 SER 434 HB3 0.03 0.00 0.07 -0.04 3.93 3.99 2x12B1 ASP 435 H 0.07 0.07 -0.21 -0.55 8.40 7.78 2x12B1 ASP 435 HA 0.06 0.04 0.14 -0.75 4.63 4.12 2x12B1 ASP 435 HB2 0.11 -0.01 0.06 -0.04 2.71 2.83 2x12B1 ASP 435 HB3 0.07 0.07 0.03 -0.04 2.70 2.83