============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TRP 13 1.040 -8.097 10.646 10.296 -99.200 -91.000 TRP6 13 1.020 -8.220 8.533 9.171 -99.200 -91.000 PHE 17 1.000 -1.032 9.020 2.780 -99.200 -91.000 TYR 21 0.840 -1.401 1.366 -2.694 -99.200 -91.000 TRP 29 1.040 -2.039 -9.613 -6.221 -99.200 -91.000 TRP6 29 1.020 -1.200 -8.608 -4.214 -99.200 -91.000 TRP 45 1.040 -7.080 -3.014 5.277 -99.200 -91.000 TRP6 45 1.020 -6.311 -0.933 6.186 -99.200 -91.000 PHE 67 1.000 -2.498 -4.269 -0.799 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2xbdA1 THR 247 HA 0.02 -0.03 0.13 -0.75 4.39 3.76 2xbdA1 THR 247 HB 0.01 -0.01 0.02 -0.04 4.32 4.30 2xbdA1 THR 247 HG23 0.02 -0.00 0.11 -0.04 1.22 1.31 2xbdA1 GLY 248 H 0.02 0.28 0.13 -0.55 8.43 8.32 2xbdA1 GLY 248 HA2 0.03 0.14 0.89 -0.51 4.01 4.55 2xbdA1 GLY 248 HA3 0.02 -0.00 0.29 -0.51 4.01 3.80 2xbdA1 CYS 249 H 0.03 0.14 0.15 -0.55 8.50 8.28 2xbdA1 CYS 249 HA 0.02 0.19 0.89 -0.75 4.58 4.93 2xbdA1 CYS 249 HB2 0.03 0.01 0.12 -0.04 2.97 3.09 2xbdA1 CYS 249 HB3 0.08 0.04 -0.03 -0.04 2.97 3.01 2xbdA1 SER 250 H -0.03 0.18 0.26 -0.55 8.46 8.32 2xbdA1 SER 250 HA -0.02 0.13 0.72 -0.75 4.49 4.57 2xbdA1 SER 250 HB2 -0.03 -0.00 -0.04 -0.04 3.95 3.84 2xbdA1 SER 250 HB3 -0.02 0.08 0.09 -0.04 3.93 4.04 2xbdA1 VAL 251 H -0.03 0.23 0.15 -0.55 8.24 8.03 2xbdA1 VAL 251 HA -0.12 0.51 1.13 -0.75 4.13 4.89 2xbdA1 VAL 251 HB 0.05 0.03 -0.02 -0.04 2.12 2.14 2xbdA1 VAL 251 HG13 -0.01 0.05 -0.15 -0.04 0.97 0.82 2xbdA1 VAL 251 HG23 -0.07 -0.02 -0.44 -0.04 0.95 0.38 2xbdA1 THR 252 H -0.10 0.48 0.23 -0.55 8.28 8.34 2xbdA1 THR 252 HA -0.09 0.13 0.86 -0.75 4.39 4.55 2xbdA1 THR 252 HB -0.09 0.03 -0.02 -0.04 4.32 4.19 2xbdA1 THR 252 HG23 -0.05 0.00 -0.06 -0.04 1.22 1.07 2xbdA1 ALA 253 H -0.18 0.21 0.20 -0.55 8.40 8.08 2xbdA1 ALA 253 HA -0.56 0.46 0.93 -0.75 4.34 4.42 2xbdA1 ALA 253 HB3 -0.92 -0.02 -0.02 -0.04 1.41 0.41 2xbdA1 THR 254 H -0.26 0.32 0.28 -0.55 8.28 8.07 2xbdA1 THR 254 HA -0.11 0.21 0.93 -0.75 4.39 4.66 2xbdA1 THR 254 HB -0.06 -0.00 -0.13 -0.04 4.32 4.09 2xbdA1 THR 254 HG23 -0.06 0.02 0.03 -0.04 1.22 1.17 2xbdA1 ARG 255 H -0.06 0.18 0.13 -0.55 8.46 8.17 2xbdA1 ARG 255 HA 0.04 0.21 0.88 -0.75 4.34 4.72 2xbdA1 ARG 255 HB2 -0.04 -0.02 0.15 -0.04 1.90 1.95 2xbdA1 ARG 255 HB3 -0.00 0.04 -0.08 -0.04 1.80 1.72 2xbdA1 ARG 255 HG2 -0.00 -0.01 -0.16 -0.04 1.67 1.45 2xbdA1 ARG 255 HG3 -0.07 -0.01 -0.01 -0.04 1.67 1.54 2xbdA1 ARG 255 HD2 0.13 0.11 -0.02 -0.04 3.22 3.40 2xbdA1 ARG 255 HD3 -0.19 -0.04 -0.04 -0.04 3.22 2.92 2xbdA1 ALA 256 H 0.06 0.21 -0.01 -0.55 8.40 8.12 2xbdA1 ALA 256 HA -0.02 0.16 0.66 -0.75 4.34 4.39 2xbdA1 ALA 256 HB3 0.05 -0.00 0.03 -0.04 1.41 1.44 2xbdA1 GLU 257 H 0.00 0.05 0.14 -0.55 8.60 8.24 2xbdA1 GLU 257 HA -0.31 0.23 0.86 -0.75 4.29 4.31 2xbdA1 GLU 257 HB2 -0.50 -0.07 0.08 -0.04 2.09 1.55 2xbdA1 GLU 257 HB3 -1.15 0.05 0.02 -0.04 1.99 0.86 2xbdA1 GLU 257 HG2 -0.16 0.10 -0.17 -0.04 2.34 2.07 2xbdA1 GLU 257 HG3 -0.02 -0.05 -0.03 -0.04 2.34 2.19 2xbdA1 GLU 258 H -0.50 0.23 0.17 -0.55 8.60 7.95 2xbdA1 GLU 258 HA 0.00 0.09 1.09 -0.75 4.29 4.72 2xbdA1 GLU 258 HB2 -0.04 0.09 0.03 -0.04 2.09 2.13 2xbdA1 GLU 258 HB3 -0.03 0.03 -0.02 -0.04 1.99 1.93 2xbdA1 GLU 258 HG2 -0.18 -0.02 0.04 -0.04 2.34 2.14 2xbdA1 GLU 258 HG3 -0.18 -0.01 0.17 -0.04 2.34 2.27 2xbdA1 TRP 259 H 0.36 0.46 0.36 -0.55 7.97 8.60 2xbdA1 TRP 259 HA 0.04 0.23 0.92 -0.75 4.62 5.05 2xbdA1 TRP 259 HB2 0.05 0.14 0.13 -0.04 3.23 3.51 2xbdA1 TRP 259 HB3 0.04 -0.21 0.23 -0.04 3.23 3.24 2xbdA1 TRP 259 HD1 0.02 -0.00 0.04 -0.04 7.22 7.24 2xbdA1 TRP 259 HE1 0.01 0.02 -0.04 -0.04 10.20 10.16 2xbdA1 TRP 259 HE3 0.06 0.06 -0.20 -0.04 7.59 7.47 2xbdA1 TRP 259 HZ2 0.01 0.03 -0.06 -0.04 7.44 7.38 2xbdA1 TRP 259 HZ3 0.07 -0.04 -0.06 -0.04 7.13 7.06 2xbdA1 TRP 259 HH2 0.02 0.01 -0.05 -0.04 7.19 7.13 2xbdA1 SER 260 H 0.32 0.16 0.19 -0.55 8.46 8.58 2xbdA1 SER 260 HA 0.13 0.25 0.81 -0.75 4.49 4.92 2xbdA1 SER 260 HB2 0.11 -0.00 0.07 -0.04 3.95 4.09 2xbdA1 SER 260 HB3 0.08 0.04 0.17 -0.04 3.93 4.18 2xbdA1 ASP 261 H 0.24 -0.00 -0.06 -0.55 8.40 8.03 2xbdA1 ASP 261 HA 0.09 0.20 0.86 -0.75 4.63 5.03 2xbdA1 ASP 261 HB2 0.03 0.01 0.17 -0.04 2.71 2.88 2xbdA1 ASP 261 HB3 0.05 0.07 -0.04 -0.04 2.70 2.74 2xbdA1 ARG 262 H 0.26 0.14 -0.03 -0.55 8.46 8.28 2xbdA1 ARG 262 HA 0.14 -0.03 0.45 -0.75 4.34 4.15 2xbdA1 ARG 262 HB2 -0.04 0.22 0.13 -0.04 1.90 2.17 2xbdA1 ARG 262 HB3 -0.01 0.15 0.29 -0.04 1.80 2.19 2xbdA1 ARG 262 HG2 0.02 -0.23 -0.57 -0.04 1.67 0.85 2xbdA1 ARG 262 HG3 0.12 -0.04 -0.25 -0.04 1.67 1.45 2xbdA1 ARG 262 HD2 -0.17 0.02 -0.17 -0.04 3.22 2.86 2xbdA1 ARG 262 HD3 -0.12 0.06 -0.14 -0.04 3.22 2.98 2xbdA1 PHE 263 H -0.36 0.62 0.23 -0.55 8.34 8.28 2xbdA1 PHE 263 HA 0.31 0.02 0.95 -0.75 4.62 5.15 2xbdA1 PHE 263 HB2 0.08 0.10 0.08 -0.04 3.15 3.37 2xbdA1 PHE 263 HB3 0.10 0.02 -0.11 -0.04 3.06 3.03 2xbdA1 PHE 263 HD2 0.09 0.05 -0.29 -0.04 7.28 7.08 2xbdA1 PHE 263 HE2 0.07 0.05 -0.27 -0.04 7.38 7.19 2xbdA1 PHE 263 HZ 0.06 0.04 -0.28 -0.04 7.32 7.11 2xbdA1 ASN 264 H 0.39 0.40 0.30 -0.55 8.53 9.08 2xbdA1 ASN 264 HA 0.22 0.09 0.76 -0.75 4.76 5.08 2xbdA1 ASN 264 HB2 0.34 -0.04 0.25 -0.04 2.88 3.39 2xbdA1 ASN 264 HB3 0.37 0.04 0.09 -0.04 2.79 3.24 2xbdA1 ASN 264 HD21 0.43 -0.03 0.01 -0.04 7.03 7.40 2xbdA1 ASN 264 HD22 0.37 0.01 -0.04 -0.04 7.74 8.04 2xbdA1 VAL 265 H 0.20 0.41 0.43 -0.55 8.24 8.73 2xbdA1 VAL 265 HA 0.10 0.28 1.00 -0.75 4.13 4.76 2xbdA1 VAL 265 HB 0.23 -0.09 0.06 -0.04 2.12 2.28 2xbdA1 VAL 265 HG13 -0.19 0.01 -0.06 -0.04 0.97 0.70 2xbdA1 VAL 265 HG23 0.37 0.06 -0.23 -0.04 0.95 1.10 2xbdA1 THR 266 H -0.17 0.42 0.25 -0.55 8.28 8.23 2xbdA1 THR 266 HA -0.04 0.18 1.05 -0.75 4.39 4.83 2xbdA1 THR 266 HB -0.09 -0.09 0.23 -0.04 4.32 4.33 2xbdA1 THR 266 HG23 0.02 0.03 -0.10 -0.04 1.22 1.13 2xbdA1 TYR 267 H -0.35 0.26 0.20 -0.55 8.29 7.85 2xbdA1 TYR 267 HA -0.31 0.16 0.68 -0.75 4.56 4.34 2xbdA1 TYR 267 HB2 -1.42 0.02 -0.00 -0.04 3.06 1.62 2xbdA1 TYR 267 HB3 -0.55 -0.00 -0.14 -0.04 2.98 2.24 2xbdA1 TYR 267 HD2 -0.17 -0.01 -0.18 -0.04 7.15 6.75 2xbdA1 TYR 267 HE2 -0.01 -0.04 -0.12 -0.04 6.85 6.63 2xbdA1 SER 268 H -0.19 0.25 0.23 -0.55 8.46 8.20 2xbdA1 SER 268 HA -0.15 0.25 0.95 -0.75 4.49 4.79 2xbdA1 SER 268 HB2 -0.04 -0.02 0.10 -0.04 3.95 3.95 2xbdA1 SER 268 HB3 -0.10 0.02 -0.16 -0.04 3.93 3.64 2xbdA1 VAL 269 H -0.10 0.51 0.34 -0.55 8.24 8.43 2xbdA1 VAL 269 HA -0.17 0.16 0.95 -0.75 4.13 4.32 2xbdA1 VAL 269 HB -0.96 -0.01 0.09 -0.04 2.12 1.20 2xbdA1 VAL 269 HG13 -0.20 -0.05 0.10 -0.04 0.97 0.78 2xbdA1 VAL 269 HG23 -0.58 -0.00 -0.21 -0.04 0.95 0.11 2xbdA1 SER 270 H -0.05 0.13 0.23 -0.55 8.46 8.23 2xbdA1 SER 270 HA 0.05 0.22 0.93 -0.75 4.49 4.93 2xbdA1 SER 270 HB2 0.02 0.04 0.08 -0.04 3.95 4.05 2xbdA1 SER 270 HB3 0.02 0.03 0.09 -0.04 3.93 4.03 2xbdA1 GLY 271 H 0.05 0.14 0.09 -0.55 8.43 8.16 2xbdA1 GLY 271 HA2 0.05 0.02 0.39 -0.51 4.01 3.96 2xbdA1 GLY 271 HA3 0.06 0.19 0.60 -0.51 4.01 4.34 2xbdA1 SER 272 H 0.15 0.41 -0.82 -0.55 8.46 7.65 2xbdA1 SER 272 HA 0.10 0.04 0.32 -0.75 4.49 4.20 2xbdA1 SER 272 HB2 0.13 0.04 -0.35 -0.04 3.95 3.73 2xbdA1 SER 272 HB3 0.09 -0.21 0.00 -0.04 3.93 3.77 2xbdA1 SER 273 H 0.08 0.12 0.09 -0.55 8.46 8.21 2xbdA1 SER 273 HA 0.39 0.23 0.77 -0.75 4.49 5.12 2xbdA1 SER 273 HB2 0.05 0.02 -0.01 -0.04 3.95 3.98 2xbdA1 SER 273 HB3 0.07 -0.02 -0.01 -0.04 3.93 3.93 2xbdA1 ALA 274 H -0.02 -0.02 -0.03 -0.55 8.40 7.78 2xbdA1 ALA 274 HA -0.33 0.13 0.57 -0.75 4.34 3.96 2xbdA1 ALA 274 HB3 -0.06 0.00 0.14 -0.04 1.41 1.44 2xbdA1 TRP 275 H -1.11 0.49 0.11 -0.55 7.97 6.92 2xbdA1 TRP 275 HA 0.00 0.20 0.72 -0.75 4.62 4.79 2xbdA1 TRP 275 HB2 0.02 -0.12 -0.12 -0.04 3.23 2.98 2xbdA1 TRP 275 HB3 0.02 0.04 -0.30 -0.04 3.23 2.95 2xbdA1 TRP 275 HD1 0.04 0.23 -0.30 -0.04 7.22 7.14 2xbdA1 TRP 275 HE1 0.07 -0.08 0.18 -0.04 10.20 10.33 2xbdA1 TRP 275 HE3 -0.02 -0.04 -0.83 -0.04 7.59 6.66 2xbdA1 TRP 275 HZ2 0.10 0.01 0.03 -0.04 7.44 7.54 2xbdA1 TRP 275 HZ3 -0.20 -0.02 -0.20 -0.04 7.13 6.67 2xbdA1 TRP 275 HH2 -0.49 0.00 -0.21 -0.04 7.19 6.45 2xbdA1 THR 276 H 0.36 0.03 0.05 -0.55 8.28 8.16 2xbdA1 THR 276 HA 0.23 0.29 1.10 -0.75 4.39 5.26 2xbdA1 THR 276 HB 0.11 -0.12 0.36 -0.04 4.32 4.63 2xbdA1 THR 276 HG23 0.05 0.02 0.05 -0.04 1.22 1.30 2xbdA1 VAL 277 H 0.68 0.31 0.08 -0.55 8.24 8.76 2xbdA1 VAL 277 HA 0.05 0.12 0.48 -0.75 4.13 4.02 2xbdA1 VAL 277 HB 0.16 0.00 -0.02 -0.04 2.12 2.23 2xbdA1 VAL 277 HG13 0.05 -0.02 -0.29 -0.04 0.97 0.66 2xbdA1 VAL 277 HG23 -0.69 -0.02 -0.23 -0.04 0.95 -0.03 2xbdA1 ASN 278 H 0.01 0.04 0.28 -0.55 8.53 8.31 2xbdA1 ASN 278 HA -0.01 0.30 1.08 -0.75 4.76 5.38 2xbdA1 ASN 278 HB2 0.02 0.06 0.17 -0.04 2.88 3.09 2xbdA1 ASN 278 HB3 0.00 0.01 0.01 -0.04 2.79 2.77 2xbdA1 ASN 278 HD21 0.01 -0.02 -0.04 -0.04 7.03 6.94 2xbdA1 ASN 278 HD22 0.01 -0.04 -0.05 -0.04 7.74 7.62 2xbdA1 LEU 279 H -0.06 0.49 0.18 -0.55 8.37 8.43 2xbdA1 LEU 279 HA -0.11 0.22 0.56 -0.75 4.35 4.26 2xbdA1 LEU 279 HB2 -0.08 0.01 -0.03 -0.04 1.64 1.49 2xbdA1 LEU 279 HB3 -0.11 -0.06 -0.14 -0.04 1.64 1.29 2xbdA1 LEU 279 HG -0.15 0.06 -0.23 -0.04 1.64 1.28 2xbdA1 LEU 279 HD13 -0.22 -0.00 -0.21 -0.04 0.93 0.46 2xbdA1 LEU 279 HD23 -0.61 -0.02 -0.41 -0.04 0.89 -0.19 2xbdA1 ALA 280 H -0.00 0.08 0.06 -0.55 8.40 7.99 2xbdA1 ALA 280 HA 0.00 0.26 0.95 -0.75 4.34 4.80 2xbdA1 ALA 280 HB3 0.01 0.01 0.12 -0.04 1.41 1.51 2xbdA1 LEU 281 H 0.02 0.13 -0.14 -0.55 8.37 7.82 2xbdA1 LEU 281 HA 0.08 -0.00 0.33 -0.75 4.35 4.00 2xbdA1 LEU 281 HB2 0.03 0.09 -0.13 -0.04 1.64 1.59 2xbdA1 LEU 281 HB3 0.06 0.00 -0.09 -0.04 1.64 1.58 2xbdA1 LEU 281 HG 0.05 -0.10 -0.15 -0.04 1.64 1.40 2xbdA1 LEU 281 HD13 0.03 0.06 -0.39 -0.04 0.93 0.59 2xbdA1 LEU 281 HD23 0.17 -0.01 -0.08 -0.04 0.89 0.94 2xbdA1 ASN 282 H 0.07 0.13 0.13 -0.55 8.53 8.31 2xbdA1 ASN 282 HA 0.03 0.23 0.91 -0.75 4.76 5.17 2xbdA1 ASN 282 HB2 0.03 -0.05 0.04 -0.04 2.88 2.86 2xbdA1 ASN 282 HB3 0.02 -0.02 0.08 -0.04 2.79 2.83 2xbdA1 ASN 282 HD21 0.04 -0.02 0.03 -0.04 7.03 7.04 2xbdA1 ASN 282 HD22 0.04 0.11 -0.04 -0.04 7.74 7.81 2xbdA1 GLY 283 H 0.02 0.17 0.11 -0.55 8.43 8.19 2xbdA1 GLY 283 HA2 0.02 0.02 0.35 -0.51 4.01 3.89 2xbdA1 GLY 283 HA3 0.03 0.07 0.60 -0.51 4.01 4.21 2xbdA1 SER 284 H 0.03 0.20 0.17 -0.55 8.46 8.32 2xbdA1 SER 284 HA 0.02 0.21 0.74 -0.75 4.49 4.70 2xbdA1 SER 284 HB2 0.02 0.01 0.03 -0.04 3.95 3.97 2xbdA1 SER 284 HB3 0.02 -0.01 0.10 -0.04 3.93 4.00 2xbdA1 GLN 285 H 0.05 0.16 -0.06 -0.55 8.47 8.07 2xbdA1 GLN 285 HA 0.05 0.09 0.34 -0.75 4.36 4.10 2xbdA1 GLN 285 HB2 0.08 -0.10 0.04 -0.04 2.15 2.13 2xbdA1 GLN 285 HB3 0.09 -0.06 -0.01 -0.04 2.02 2.01 2xbdA1 GLN 285 HG2 0.17 0.46 0.20 -0.04 2.40 3.18 2xbdA1 GLN 285 HG3 0.10 -0.03 0.14 -0.04 2.39 2.55 2xbdA1 GLN 285 HE21 0.39 0.17 -0.29 -0.04 6.97 7.21 2xbdA1 GLN 285 HE22 0.19 0.02 -0.32 -0.04 7.69 7.54 2xbdA1 THR 286 H 0.01 0.09 0.26 -0.55 8.28 8.09 2xbdA1 THR 286 HA -0.00 0.20 0.74 -0.75 4.39 4.57 2xbdA1 THR 286 HB -0.01 0.01 0.10 -0.04 4.32 4.38 2xbdA1 THR 286 HG23 0.01 0.10 -0.30 -0.04 1.22 0.99 2xbdA1 ILE 287 H -0.02 0.21 0.16 -0.55 8.25 8.05 2xbdA1 ILE 287 HA -0.06 0.38 1.12 -0.75 4.18 4.87 2xbdA1 ILE 287 HB -0.04 0.04 0.08 -0.04 1.89 1.93 2xbdA1 ILE 287 HG12 -0.05 0.03 -0.25 -0.04 1.49 1.18 2xbdA1 ILE 287 HG13 -0.03 -0.03 -0.28 -0.04 1.21 0.83 2xbdA1 ILE 287 HG23 -0.06 -0.04 0.03 -0.04 0.93 0.82 2xbdA1 ILE 287 HD13 -0.05 -0.01 -0.14 -0.04 0.88 0.64 2xbdA1 GLN 288 H -0.03 0.41 0.34 -0.55 8.47 8.65 2xbdA1 GLN 288 HA -0.01 0.21 0.86 -0.75 4.36 4.67 2xbdA1 GLN 288 HB2 -0.03 -0.01 -0.12 -0.04 2.15 1.95 2xbdA1 GLN 288 HB3 -0.02 -0.03 0.03 -0.04 2.02 1.96 2xbdA1 GLN 288 HG2 -0.01 0.05 0.15 -0.04 2.40 2.55 2xbdA1 GLN 288 HG3 -0.02 0.00 -0.05 -0.04 2.39 2.28 2xbdA1 GLN 288 HE21 -0.03 0.00 -0.02 -0.04 6.97 6.88 2xbdA1 GLN 288 HE22 -0.03 -0.02 -0.00 -0.04 7.69 7.60 2xbdA1 ALA 289 H -0.01 0.12 0.27 -0.55 8.40 8.24 2xbdA1 ALA 289 HA 0.10 0.19 0.72 -0.75 4.34 4.60 2xbdA1 ALA 289 HB3 0.26 -0.01 -0.04 -0.04 1.41 1.58 2xbdA1 SER 290 H 0.19 0.21 0.11 -0.55 8.46 8.43 2xbdA1 SER 290 HA -0.45 0.27 0.74 -0.75 4.49 4.30 2xbdA1 SER 290 HB2 -0.09 0.17 0.07 -0.04 3.95 4.06 2xbdA1 SER 290 HB3 -0.10 0.09 0.06 -0.04 3.93 3.94 2xbdA1 TRP 291 H -0.90 0.48 0.33 -0.55 7.97 7.33 2xbdA1 TRP 291 HA 0.07 0.18 1.02 -0.75 4.62 5.14 2xbdA1 TRP 291 HB2 0.08 0.02 0.07 -0.04 3.23 3.36 2xbdA1 TRP 291 HB3 0.06 0.03 -0.02 -0.04 3.23 3.27 2xbdA1 TRP 291 HD1 0.11 0.10 -0.10 -0.04 7.22 7.30 2xbdA1 TRP 291 HE1 0.06 0.08 -0.04 -0.04 10.20 10.26 2xbdA1 TRP 291 HE3 0.05 -0.04 -0.18 -0.04 7.59 7.38 2xbdA1 TRP 291 HZ2 0.06 0.08 -0.00 -0.04 7.44 7.54 2xbdA1 TRP 291 HZ3 0.04 -0.03 -0.19 -0.04 7.13 6.91 2xbdA1 TRP 291 HH2 0.08 -0.01 -0.19 -0.04 7.19 7.03 2xbdA1 ASN 292 H 0.24 0.18 0.17 -0.55 8.53 8.58 2xbdA1 ASN 292 HA 0.19 -0.03 0.32 -0.75 4.76 4.49 2xbdA1 ASN 292 HB2 0.47 -0.06 -0.38 -0.04 2.88 2.87 2xbdA1 ASN 292 HB3 0.38 -0.02 0.17 -0.04 2.79 3.28 2xbdA1 ASN 292 HD21 0.27 -0.07 -0.03 -0.04 7.03 7.17 2xbdA1 ASN 292 HD22 0.18 -0.01 -0.01 -0.04 7.74 7.85 2xbdA1 ALA 293 H 0.07 0.11 -0.39 -0.55 8.40 7.63 2xbdA1 ALA 293 HA -0.08 0.02 0.37 -0.75 4.34 3.90 2xbdA1 ALA 293 HB3 -0.40 0.04 -0.22 -0.04 1.41 0.79 2xbdA1 ASN 294 H -0.14 0.52 0.18 -0.55 8.53 8.55 2xbdA1 ASN 294 HA -0.06 0.13 0.80 -0.75 4.76 4.88 2xbdA1 ASN 294 HB2 -0.08 0.01 0.15 -0.04 2.88 2.92 2xbdA1 ASN 294 HB3 -0.05 0.03 -0.04 -0.04 2.79 2.69 2xbdA1 ASN 294 HD21 -0.01 -0.01 -0.11 -0.04 7.03 6.85 2xbdA1 ASN 294 HD22 -0.02 0.07 -0.09 -0.04 7.74 7.66 2xbdA1 VAL 295 H -0.07 0.18 0.04 -0.55 8.24 7.84 2xbdA1 VAL 295 HA -0.09 0.31 0.89 -0.75 4.13 4.48 2xbdA1 VAL 295 HB -0.06 -0.03 0.13 -0.04 2.12 2.12 2xbdA1 VAL 295 HG13 -0.06 0.02 -0.18 -0.04 0.97 0.70 2xbdA1 VAL 295 HG23 -0.11 -0.02 -0.24 -0.04 0.95 0.53 2xbdA1 THR 296 H -0.05 0.54 0.22 -0.55 8.28 8.44 2xbdA1 THR 296 HA -0.03 0.19 0.92 -0.75 4.39 4.72 2xbdA1 THR 296 HB -0.03 -0.03 0.06 -0.04 4.32 4.28 2xbdA1 THR 296 HG23 -0.03 0.02 -0.21 -0.04 1.22 0.96 2xbdA1 GLY 297 H -0.02 0.24 0.23 -0.55 8.43 8.34 2xbdA1 GLY 297 HA2 -0.02 0.00 0.34 -0.51 4.01 3.83 2xbdA1 GLY 297 HA3 -0.02 0.03 0.76 -0.51 4.01 4.27 2xbdA1 SER 298 H -0.01 0.22 0.23 -0.55 8.46 8.35 2xbdA1 SER 298 HA -0.01 0.18 0.73 -0.75 4.49 4.63 2xbdA1 SER 298 HB2 -0.01 -0.01 -0.03 -0.04 3.95 3.86 2xbdA1 SER 298 HB3 -0.01 0.02 0.14 -0.04 3.93 4.04 2xbdA1 GLY 299 H -0.00 0.13 0.18 -0.55 8.43 8.19 2xbdA1 GLY 299 HA2 -0.00 0.03 0.35 -0.51 4.01 3.88 2xbdA1 GLY 299 HA3 -0.00 0.10 0.78 -0.51 4.01 4.38 2xbdA1 SER 300 H 0.00 0.12 0.15 -0.55 8.46 8.19 2xbdA1 SER 300 HA 0.01 0.20 0.59 -0.75 4.49 4.54 2xbdA1 SER 300 HB2 0.01 -0.03 0.07 -0.04 3.95 3.95 2xbdA1 SER 300 HB3 0.01 0.08 0.14 -0.04 3.93 4.11 2xbdA1 THR 301 H -0.00 0.10 -0.46 -0.55 8.28 7.36 2xbdA1 THR 301 HA -0.00 0.29 0.93 -0.75 4.39 4.85 2xbdA1 THR 301 HB -0.01 0.01 -0.03 -0.04 4.32 4.25 2xbdA1 THR 301 HG23 0.00 0.04 -0.14 -0.04 1.22 1.08 2xbdA1 ARG 302 H -0.02 0.52 0.18 -0.55 8.46 8.59 2xbdA1 ARG 302 HA -0.02 0.09 0.72 -0.75 4.34 4.38 2xbdA1 ARG 302 HB2 -0.04 -0.09 -0.08 -0.04 1.90 1.66 2xbdA1 ARG 302 HB3 -0.04 0.05 -0.23 -0.04 1.80 1.53 2xbdA1 ARG 302 HG2 -0.02 0.26 -0.50 -0.04 1.67 1.37 2xbdA1 ARG 302 HG3 -0.02 -0.06 -0.35 -0.04 1.67 1.19 2xbdA1 ARG 302 HD2 -0.04 -0.01 -0.30 -0.04 3.22 2.83 2xbdA1 ARG 302 HD3 -0.02 0.02 -0.30 -0.04 3.22 2.87 2xbdA1 THR 303 H -0.03 0.33 0.28 -0.55 8.28 8.31 2xbdA1 THR 303 HA -0.01 0.10 0.77 -0.75 4.39 4.50 2xbdA1 THR 303 HB -0.03 0.05 0.14 -0.04 4.32 4.43 2xbdA1 THR 303 HG23 -0.01 0.00 0.00 -0.04 1.22 1.17 2xbdA1 VAL 304 H 0.00 0.38 0.34 -0.55 8.24 8.41 2xbdA1 VAL 304 HA -0.09 0.34 1.04 -0.75 4.13 4.66 2xbdA1 VAL 304 HB -0.00 0.08 0.08 -0.04 2.12 2.23 2xbdA1 VAL 304 HG13 -0.44 -0.02 -0.28 -0.04 0.97 0.18 2xbdA1 VAL 304 HG23 -0.11 0.02 -0.40 -0.04 0.95 0.41 2xbdA1 THR 305 H -0.13 0.36 0.29 -0.55 8.28 8.25 2xbdA1 THR 305 HA -0.29 0.23 0.97 -0.75 4.39 4.54 2xbdA1 THR 305 HB -0.21 0.08 0.15 -0.04 4.32 4.30 2xbdA1 THR 305 HG23 -0.08 0.04 -0.27 -0.04 1.22 0.86 2xbdA1 PRO 306 HA -0.26 0.11 0.60 -0.51 4.44 4.38 2xbdA1 PRO 306 HB2 -0.32 -0.18 0.10 -0.04 2.28 1.84 2xbdA1 PRO 306 HB3 -0.68 0.16 0.24 -0.04 2.02 1.70 2xbdA1 PRO 306 HG2 -0.45 -0.03 0.14 -0.04 2.03 1.65 2xbdA1 PRO 306 HG3 -1.10 0.22 0.30 -0.04 2.03 1.41 2xbdA1 PRO 306 HD2 -0.42 0.09 0.32 -0.04 3.68 3.64 2xbdA1 PRO 306 HD3 -1.00 0.32 0.39 -0.04 3.65 3.32 2xbdA1 ASN 307 H -0.08 0.09 0.15 -0.55 8.53 8.14 2xbdA1 ASN 307 HA -0.08 0.28 0.85 -0.75 4.76 5.05 2xbdA1 ASN 307 HB2 -0.03 0.05 0.12 -0.04 2.88 2.98 2xbdA1 ASN 307 HB3 -0.05 0.03 -0.10 -0.04 2.79 2.63 2xbdA1 ASN 307 HD21 0.01 0.08 -0.13 -0.04 7.03 6.94 2xbdA1 ASN 307 HD22 0.04 -0.04 -0.17 -0.04 7.74 7.53 2xbdA1 GLY 308 H -0.08 0.02 -0.03 -0.55 8.43 7.79 2xbdA1 GLY 308 HA2 -0.04 0.01 0.27 -0.51 4.01 3.75 2xbdA1 GLY 308 HA3 -0.03 0.19 0.63 -0.51 4.01 4.30 2xbdA1 SER 309 H 0.01 -0.10 0.11 -0.55 8.46 7.94 2xbdA1 SER 309 HA 0.04 0.27 0.93 -0.75 4.49 4.98 2xbdA1 SER 309 HB2 0.06 -0.06 -0.15 -0.04 3.95 3.75 2xbdA1 SER 309 HB3 0.11 0.03 0.03 -0.04 3.93 4.05 2xbdA1 GLY 310 H 0.10 0.10 0.27 -0.55 8.43 8.35 2xbdA1 GLY 310 HA2 0.11 0.09 0.37 -0.51 4.01 4.08 2xbdA1 GLY 310 HA3 0.14 0.08 0.47 -0.51 4.01 4.19 2xbdA1 ASN 311 H 0.20 0.17 0.19 -0.55 8.53 8.54 2xbdA1 ASN 311 HA 0.69 0.23 0.97 -0.75 4.76 5.89 2xbdA1 ASN 311 HB2 0.20 0.03 0.17 -0.04 2.88 3.24 2xbdA1 ASN 311 HB3 0.47 0.12 0.27 -0.04 2.79 3.60 2xbdA1 ASN 311 HD21 0.17 0.07 -0.06 -0.04 7.03 7.17 2xbdA1 ASN 311 HD22 0.15 -0.08 -0.20 -0.04 7.74 7.58 2xbdA1 THR 312 H 0.25 0.02 -0.03 -0.55 8.28 7.97 2xbdA1 THR 312 HA 0.08 0.23 1.13 -0.75 4.39 5.07 2xbdA1 THR 312 HB 0.14 -0.04 0.17 -0.04 4.32 4.54 2xbdA1 THR 312 HG23 0.04 0.02 -0.11 -0.04 1.22 1.14 2xbdA1 PHE 313 H -0.17 0.56 0.25 -0.55 8.34 8.43 2xbdA1 PHE 313 HA 0.12 0.15 0.98 -0.75 4.62 5.12 2xbdA1 PHE 313 HB2 -0.13 0.14 -0.12 -0.04 3.15 3.00 2xbdA1 PHE 313 HB3 0.11 0.18 -0.39 -0.04 3.06 2.92 2xbdA1 PHE 313 HD2 -0.04 0.01 -0.33 -0.04 7.28 6.88 2xbdA1 PHE 313 HE2 -0.34 -0.03 -0.28 -0.04 7.38 6.69 2xbdA1 PHE 313 HZ -0.21 -0.06 -0.24 -0.04 7.32 6.76 2xbdA1 GLY 314 H -1.07 0.34 0.32 -0.55 8.43 7.47 2xbdA1 GLY 314 HA2 -0.29 0.10 1.09 -0.51 4.01 4.39 2xbdA1 GLY 314 HA3 -0.15 0.01 0.41 -0.51 4.01 3.76 2xbdA1 VAL 315 H -0.23 0.41 0.29 -0.55 8.24 8.17 2xbdA1 VAL 315 HA -0.56 0.24 0.84 -0.75 4.13 3.90 2xbdA1 VAL 315 HB -0.11 0.06 0.03 -0.04 2.12 2.06 2xbdA1 VAL 315 HG13 -0.01 0.06 -0.35 -0.04 0.97 0.64 2xbdA1 VAL 315 HG23 0.08 -0.02 -0.09 -0.04 0.95 0.88 2xbdA1 THR 316 H -0.09 0.38 0.22 -0.55 8.28 8.23 2xbdA1 THR 316 HA 0.02 0.16 0.98 -0.75 4.39 4.80 2xbdA1 THR 316 HB 0.04 -0.13 0.15 -0.04 4.32 4.34 2xbdA1 THR 316 HG23 -0.03 0.03 -0.16 -0.04 1.22 1.02 2xbdA1 VAL 317 H -0.41 0.44 0.25 -0.55 8.24 7.97 2xbdA1 VAL 317 HA -0.17 0.37 1.01 -0.75 4.13 4.58 2xbdA1 VAL 317 HB -1.45 0.03 0.04 -0.04 2.12 0.70 2xbdA1 VAL 317 HG13 0.05 0.05 -0.10 -0.04 0.97 0.93 2xbdA1 VAL 317 HG23 -0.03 -0.01 -0.23 -0.04 0.95 0.63 2xbdA1 MET 318 H -0.09 0.39 0.32 -0.55 8.47 8.55 2xbdA1 MET 318 HA -0.04 0.11 0.97 -0.75 4.52 4.81 2xbdA1 MET 318 HB2 -0.01 -0.04 0.10 -0.04 2.15 2.17 2xbdA1 MET 318 HB3 0.01 -0.01 0.03 -0.04 2.03 2.02 2xbdA1 MET 318 HG2 -0.05 0.02 -0.08 -0.04 2.63 2.49 2xbdA1 MET 318 HG3 -0.05 0.04 -0.15 -0.04 2.56 2.36 2xbdA1 MET 318 HE3 -0.03 0.02 0.01 -0.04 2.10 2.06 2xbdA1 LYS 319 H 0.10 0.29 -0.05 -0.55 8.42 8.21 2xbdA1 LYS 319 HA 0.26 0.40 0.46 -0.75 4.32 4.68 2xbdA1 LYS 319 HB2 0.11 -0.09 0.11 -0.04 1.87 1.95 2xbdA1 LYS 319 HB3 0.11 -0.07 0.03 -0.04 1.79 1.82 2xbdA1 LYS 319 HG2 0.22 -0.12 -0.38 -0.04 1.46 1.15 2xbdA1 LYS 319 HG3 0.16 0.06 -0.24 -0.04 1.46 1.40 2xbdA1 LYS 319 HD2 0.16 0.08 -0.01 -0.04 1.69 1.88 2xbdA1 LYS 319 HD3 0.47 0.01 -0.04 -0.04 1.68 2.08 2xbdA1 LYS 319 HE2 0.15 0.01 -0.05 -0.04 2.99 3.05 2xbdA1 LYS 319 HE3 0.42 -0.07 -0.31 -0.04 2.99 2.98 2xbdA1 ASN 320 H 0.07 0.14 0.04 -0.55 8.53 8.23 2xbdA1 ASN 320 HA 0.04 0.03 0.28 -0.75 4.76 4.35 2xbdA1 ASN 320 HB2 0.05 0.28 -0.16 -0.04 2.88 3.02 2xbdA1 ASN 320 HB3 0.03 -0.00 0.08 -0.04 2.79 2.86 2xbdA1 ASN 320 HD21 0.03 0.20 -0.16 -0.04 7.03 7.05 2xbdA1 ASN 320 HD22 0.01 -0.04 -0.09 -0.04 7.74 7.58 2xbdA1 GLY 321 H 0.06 -0.03 -0.41 -0.55 8.43 7.51 2xbdA1 GLY 321 HA2 0.04 -0.02 0.22 -0.51 4.01 3.73 2xbdA1 GLY 321 HA3 0.03 0.20 0.77 -0.51 4.01 4.50 2xbdA1 SER 322 H 0.08 0.12 -0.29 -0.55 8.46 7.82 2xbdA1 SER 322 HA 0.03 0.13 0.83 -0.75 4.49 4.72 2xbdA1 SER 322 HB2 0.10 0.22 0.07 -0.04 3.95 4.29 2xbdA1 SER 322 HB3 0.08 -0.07 0.01 -0.04 3.93 3.92 2xbdA1 SER 323 H -0.03 0.14 0.12 -0.55 8.46 8.14 2xbdA1 SER 323 HA -0.12 0.17 0.68 -0.75 4.49 4.46 2xbdA1 SER 323 HB2 -0.09 0.02 -0.01 -0.04 3.95 3.83 2xbdA1 SER 323 HB3 -0.05 0.02 0.05 -0.04 3.93 3.91 2xbdA1 THR 324 H -0.10 0.03 0.04 -0.55 8.28 7.70 2xbdA1 THR 324 HA -0.21 0.12 0.84 -0.75 4.39 4.39 2xbdA1 THR 324 HB -0.04 -0.09 0.16 -0.04 4.32 4.31 2xbdA1 THR 324 HG23 -0.03 0.02 -0.10 -0.04 1.22 1.07 2xbdA1 THR 325 H -0.27 0.10 0.07 -0.55 8.28 7.63 2xbdA1 THR 325 HA 0.18 0.00 0.21 -0.75 4.39 4.03 2xbdA1 THR 325 HB 0.12 0.12 -0.05 -0.04 4.32 4.46 2xbdA1 THR 325 HG23 0.07 -0.02 -0.07 -0.04 1.22 1.16 2xbdA1 PRO 326 HA 0.11 0.21 0.33 -0.51 4.44 4.58 2xbdA1 PRO 326 HB2 0.06 -0.09 -0.20 -0.04 2.28 2.01 2xbdA1 PRO 326 HB3 0.11 0.01 -0.14 -0.04 2.02 1.96 2xbdA1 PRO 326 HG2 0.25 0.00 -0.15 -0.04 2.03 2.09 2xbdA1 PRO 326 HG3 0.17 0.04 -0.11 -0.04 2.03 2.09 2xbdA1 PRO 326 HD2 0.43 0.06 0.07 -0.04 3.68 4.21 2xbdA1 PRO 326 HD3 0.49 0.14 0.07 -0.04 3.65 4.30 2xbdA1 ALA 327 H 0.07 0.20 0.06 -0.55 8.40 8.17 2xbdA1 ALA 327 HA 0.13 0.16 0.87 -0.75 4.34 4.74 2xbdA1 ALA 327 HB3 0.04 0.02 0.07 -0.04 1.41 1.50 2xbdA1 ALA 328 H 0.23 0.16 0.12 -0.55 8.40 8.37 2xbdA1 ALA 328 HA -0.04 0.48 0.76 -0.75 4.34 4.79 2xbdA1 ALA 328 HB3 0.00 -0.02 -0.12 -0.04 1.41 1.23 2xbdA1 THR 329 H -0.00 0.05 0.24 -0.55 8.28 8.02 2xbdA1 THR 329 HA 0.01 0.11 0.86 -0.75 4.39 4.61 2xbdA1 THR 329 HB 0.02 0.03 -0.04 -0.04 4.32 4.29 2xbdA1 THR 329 HG23 0.02 0.09 -0.24 -0.04 1.22 1.05 2xbdA1 CYS 330 H -0.00 0.13 0.02 -0.55 8.50 8.10 2xbdA1 CYS 330 HA 0.06 0.15 0.45 -0.75 4.58 4.49 2xbdA1 CYS 330 HB2 -0.10 0.05 -0.23 -0.04 2.97 2.66 2xbdA1 CYS 330 HB3 -0.00 0.05 -0.21 -0.04 2.97 2.77 2xbdA1 ALA 331 H 0.15 0.31 0.26 -0.55 8.40 8.58 2xbdA1 ALA 331 HA 0.06 0.16 0.93 -0.75 4.34 4.74 2xbdA1 ALA 331 HB3 0.05 0.01 0.04 -0.04 1.41 1.48 2xbdA1 GLY 332 H 0.06 0.24 -0.05 -0.55 8.43 8.14 2xbdA1 GLY 332 HA2 0.05 0.11 0.64 -0.51 4.01 4.31 2xbdA1 GLY 332 HA3 0.09 0.10 0.33 -0.51 4.01 4.01 2xbdA1 SER 333 H 0.03 0.17 -0.03 -0.55 8.46 8.08 2xbdA1 SER 333 HA 0.02 0.20 0.45 -0.75 4.49 4.42 2xbdA1 SER 333 HB2 0.01 0.02 0.07 -0.04 3.95 4.01 2xbdA1 SER 333 HB3 0.02 0.04 0.05 -0.04 3.93 4.00