============================================================================= 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 14.130 -3.252 8.402 -99.200 -91.000 TRP6 13 1.020 12.153 -1.898 8.448 -99.200 -91.000 PHE 17 1.000 7.793 -5.076 0.931 -99.200 -91.000 TYR 21 0.840 1.550 1.275 -2.498 -99.200 -91.000 TRP 29 1.040 -6.965 9.466 -3.066 -99.200 -91.000 TRP6 29 1.020 -6.641 7.703 -1.473 -99.200 -91.000 TRP 45 1.040 1.668 4.703 7.249 -99.200 -91.000 TRP6 45 1.020 2.618 2.503 7.304 -99.200 -91.000 PHE 67 1.000 -2.130 4.701 0.866 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xbdA3 THR 247 HA 0.02 -0.08 0.20 -0.75 4.39 3.78 1xbdA3 THR 247 HB 0.02 -0.01 0.11 -0.04 4.32 4.40 1xbdA3 THR 247 HG23 0.03 0.00 0.02 -0.04 1.22 1.22 1xbdA3 GLY 248 H 0.03 0.16 0.07 -0.55 8.43 8.14 1xbdA3 GLY 248 HA2 0.02 0.11 0.81 -0.51 4.01 4.44 1xbdA3 GLY 248 HA3 0.02 0.01 0.28 -0.51 4.01 3.80 1xbdA3 CYS 249 H 0.03 0.17 0.10 -0.55 8.50 8.24 1xbdA3 CYS 249 HA 0.02 0.25 0.97 -0.75 4.58 5.07 1xbdA3 CYS 249 HB2 0.03 -0.02 0.11 -0.04 2.97 3.05 1xbdA3 CYS 249 HB3 0.07 0.05 -0.07 -0.04 2.97 2.99 1xbdA3 SER 250 H -0.03 0.20 0.28 -0.55 8.46 8.37 1xbdA3 SER 250 HA -0.01 0.14 0.71 -0.75 4.49 4.57 1xbdA3 SER 250 HB2 -0.02 0.01 0.11 -0.04 3.95 4.00 1xbdA3 SER 250 HB3 -0.01 0.07 -0.26 -0.04 3.93 3.69 1xbdA3 VAL 251 H -0.03 0.23 0.14 -0.55 8.24 8.03 1xbdA3 VAL 251 HA -0.08 0.52 1.07 -0.75 4.13 4.89 1xbdA3 VAL 251 HB 0.05 0.02 -0.06 -0.04 2.12 2.09 1xbdA3 VAL 251 HG13 0.08 0.05 -0.17 -0.04 0.97 0.88 1xbdA3 VAL 251 HG23 -0.03 -0.03 -0.47 -0.04 0.95 0.38 1xbdA3 THR 252 H -0.08 0.49 0.26 -0.55 8.28 8.40 1xbdA3 THR 252 HA -0.11 0.15 0.92 -0.75 4.39 4.60 1xbdA3 THR 252 HB -0.09 0.01 -0.01 -0.04 4.32 4.19 1xbdA3 THR 252 HG23 -0.06 0.00 -0.05 -0.04 1.22 1.07 1xbdA3 ALA 253 H -0.24 0.21 0.10 -0.55 8.40 7.92 1xbdA3 ALA 253 HA -0.63 0.43 0.84 -0.75 4.34 4.22 1xbdA3 ALA 253 HB3 -1.14 -0.01 -0.02 -0.04 1.41 0.19 1xbdA3 THR 254 H -0.22 0.49 0.19 -0.55 8.28 8.20 1xbdA3 THR 254 HA -0.12 0.14 0.70 -0.75 4.39 4.35 1xbdA3 THR 254 HB -0.06 0.10 -0.02 -0.04 4.32 4.29 1xbdA3 THR 254 HG23 -0.07 -0.00 0.01 -0.04 1.22 1.11 1xbdA3 ARG 255 H -0.07 0.13 0.16 -0.55 8.46 8.12 1xbdA3 ARG 255 HA -0.02 0.21 0.86 -0.75 4.34 4.64 1xbdA3 ARG 255 HB2 -0.08 -0.02 0.11 -0.04 1.90 1.86 1xbdA3 ARG 255 HB3 -0.09 -0.00 -0.10 -0.04 1.80 1.57 1xbdA3 ARG 255 HG2 -0.08 0.04 -0.13 -0.04 1.67 1.46 1xbdA3 ARG 255 HG3 -0.11 -0.01 -0.01 -0.04 1.67 1.49 1xbdA3 ARG 255 HD2 -0.09 -0.04 -0.05 -0.04 3.22 2.99 1xbdA3 ARG 255 HD3 -0.04 0.08 0.01 -0.04 3.22 3.23 1xbdA3 ALA 256 H -0.00 0.38 0.16 -0.55 8.40 8.39 1xbdA3 ALA 256 HA -0.04 0.20 0.86 -0.75 4.34 4.61 1xbdA3 ALA 256 HB3 0.03 -0.00 -0.07 -0.04 1.41 1.32 1xbdA3 GLU 257 H -0.15 0.14 0.27 -0.55 8.60 8.32 1xbdA3 GLU 257 HA -0.42 0.20 0.79 -0.75 4.29 4.10 1xbdA3 GLU 257 HB2 -0.74 -0.08 0.04 -0.04 2.09 1.26 1xbdA3 GLU 257 HB3 -2.08 0.03 -0.02 -0.04 1.99 -0.12 1xbdA3 GLU 257 HG2 -0.12 0.10 -0.54 -0.04 2.34 1.74 1xbdA3 GLU 257 HG3 0.12 -0.02 -0.09 -0.04 2.34 2.31 1xbdA3 GLU 258 H -0.66 0.23 0.15 -0.55 8.60 7.78 1xbdA3 GLU 258 HA -0.23 0.14 1.08 -0.75 4.29 4.53 1xbdA3 GLU 258 HB2 -0.22 -0.04 0.01 -0.04 2.09 1.80 1xbdA3 GLU 258 HB3 -0.17 0.02 0.04 -0.04 1.99 1.84 1xbdA3 GLU 258 HG2 -0.06 0.07 0.02 -0.04 2.34 2.33 1xbdA3 GLU 258 HG3 -0.12 0.02 0.01 -0.04 2.34 2.20 1xbdA3 TRP 259 H 0.11 0.36 0.24 -0.55 7.97 8.14 1xbdA3 TRP 259 HA 0.04 0.24 0.94 -0.75 4.62 5.09 1xbdA3 TRP 259 HB2 0.05 0.15 0.20 -0.04 3.23 3.60 1xbdA3 TRP 259 HB3 0.03 -0.15 0.23 -0.04 3.23 3.31 1xbdA3 TRP 259 HD1 0.02 0.02 0.06 -0.04 7.22 7.27 1xbdA3 TRP 259 HE1 0.01 0.02 -0.03 -0.04 10.20 10.16 1xbdA3 TRP 259 HE3 0.05 0.21 -0.11 -0.04 7.59 7.69 1xbdA3 TRP 259 HZ2 -0.00 0.03 -0.05 -0.04 7.44 7.38 1xbdA3 TRP 259 HZ3 0.03 -0.01 -0.13 -0.04 7.13 6.98 1xbdA3 TRP 259 HH2 -0.01 0.01 -0.06 -0.04 7.19 7.09 1xbdA3 SER 260 H 0.29 0.18 0.18 -0.55 8.46 8.56 1xbdA3 SER 260 HA 0.13 0.21 0.68 -0.75 4.49 4.75 1xbdA3 SER 260 HB2 0.10 -0.01 0.09 -0.04 3.95 4.10 1xbdA3 SER 260 HB3 0.08 0.03 0.15 -0.04 3.93 4.16 1xbdA3 ASP 261 H 0.25 -0.05 -0.16 -0.55 8.40 7.88 1xbdA3 ASP 261 HA 0.09 0.22 0.94 -0.75 4.63 5.13 1xbdA3 ASP 261 HB2 0.04 0.03 0.02 -0.04 2.71 2.76 1xbdA3 ASP 261 HB3 0.04 0.04 -0.00 -0.04 2.70 2.74 1xbdA3 ARG 262 H 0.31 0.00 0.04 -0.55 8.46 8.26 1xbdA3 ARG 262 HA 0.15 -0.06 0.49 -0.75 4.34 4.17 1xbdA3 ARG 262 HB2 -0.01 0.41 0.22 -0.04 1.90 2.48 1xbdA3 ARG 262 HB3 0.06 0.15 0.02 -0.04 1.80 1.99 1xbdA3 ARG 262 HG2 0.11 -0.13 -0.29 -0.04 1.67 1.32 1xbdA3 ARG 262 HG3 0.39 -0.03 -0.33 -0.04 1.67 1.66 1xbdA3 ARG 262 HD2 0.08 0.06 -0.17 -0.04 3.22 3.15 1xbdA3 ARG 262 HD3 0.03 0.01 -0.16 -0.04 3.22 3.06 1xbdA3 PHE 263 H -0.44 0.49 0.26 -0.55 8.34 8.10 1xbdA3 PHE 263 HA 0.04 0.13 1.05 -0.75 4.62 5.09 1xbdA3 PHE 263 HB2 -0.06 0.11 0.20 -0.04 3.15 3.36 1xbdA3 PHE 263 HB3 -0.01 -0.07 0.03 -0.04 3.06 2.97 1xbdA3 PHE 263 HD2 0.04 -0.02 -0.23 -0.04 7.28 7.03 1xbdA3 PHE 263 HE2 0.05 0.04 -0.18 -0.04 7.38 7.25 1xbdA3 PHE 263 HZ 0.04 0.02 -0.21 -0.04 7.32 7.13 1xbdA3 ASN 264 H 0.05 0.41 0.40 -0.55 8.53 8.84 1xbdA3 ASN 264 HA 0.21 0.23 1.00 -0.75 4.76 5.45 1xbdA3 ASN 264 HB2 0.09 -0.14 0.23 -0.04 2.88 3.02 1xbdA3 ASN 264 HB3 0.25 0.07 0.08 -0.04 2.79 3.15 1xbdA3 ASN 264 HD21 0.12 -0.01 -0.07 -0.04 7.03 7.03 1xbdA3 ASN 264 HD22 0.07 0.01 -0.02 -0.04 7.74 7.76 1xbdA3 VAL 265 H 0.26 0.41 0.41 -0.55 8.24 8.77 1xbdA3 VAL 265 HA 0.10 0.27 1.01 -0.75 4.13 4.76 1xbdA3 VAL 265 HB 0.29 -0.09 -0.01 -0.04 2.12 2.27 1xbdA3 VAL 265 HG13 -0.07 0.01 -0.05 -0.04 0.97 0.82 1xbdA3 VAL 265 HG23 0.38 0.04 -0.25 -0.04 0.95 1.08 1xbdA3 THR 266 H -0.13 0.47 0.14 -0.55 8.28 8.21 1xbdA3 THR 266 HA -0.01 0.17 1.01 -0.75 4.39 4.79 1xbdA3 THR 266 HB -0.06 -0.11 0.18 -0.04 4.32 4.29 1xbdA3 THR 266 HG23 0.07 0.02 -0.09 -0.04 1.22 1.18 1xbdA3 TYR 267 H -0.38 0.27 0.24 -0.55 8.29 7.87 1xbdA3 TYR 267 HA -0.21 0.21 0.69 -0.75 4.56 4.49 1xbdA3 TYR 267 HB2 -1.54 0.03 -0.02 -0.04 3.06 1.50 1xbdA3 TYR 267 HB3 -0.14 -0.02 -0.15 -0.04 2.98 2.63 1xbdA3 TYR 267 HD2 -0.22 -0.06 -0.21 -0.04 7.15 6.61 1xbdA3 TYR 267 HE2 -0.04 -0.02 -0.31 -0.04 6.85 6.44 1xbdA3 SER 268 H -0.05 0.20 0.25 -0.55 8.46 8.32 1xbdA3 SER 268 HA 0.10 0.23 0.84 -0.75 4.49 4.91 1xbdA3 SER 268 HB2 -0.03 -0.07 -0.03 -0.04 3.95 3.78 1xbdA3 SER 268 HB3 0.04 -0.01 0.12 -0.04 3.93 4.03 1xbdA3 VAL 269 H -0.18 0.50 0.29 -0.55 8.24 8.30 1xbdA3 VAL 269 HA -0.17 0.22 0.93 -0.75 4.13 4.35 1xbdA3 VAL 269 HB -1.39 -0.00 0.02 -0.04 2.12 0.71 1xbdA3 VAL 269 HG13 -0.20 -0.07 0.05 -0.04 0.97 0.72 1xbdA3 VAL 269 HG23 -0.46 0.02 -0.20 -0.04 0.95 0.27 1xbdA3 SER 270 H -0.05 0.17 0.23 -0.55 8.46 8.27 1xbdA3 SER 270 HA 0.07 0.19 0.87 -0.75 4.49 4.86 1xbdA3 SER 270 HB2 0.03 -0.02 0.10 -0.04 3.95 4.02 1xbdA3 SER 270 HB3 0.01 0.00 -0.12 -0.04 3.93 3.78 1xbdA3 GLY 271 H 0.07 0.15 0.04 -0.55 8.43 8.14 1xbdA3 GLY 271 HA2 0.05 0.03 0.41 -0.51 4.01 3.98 1xbdA3 GLY 271 HA3 0.06 0.28 0.85 -0.51 4.01 4.69 1xbdA3 SER 272 H 0.17 0.27 -0.59 -0.55 8.46 7.77 1xbdA3 SER 272 HA 0.08 0.08 0.62 -0.75 4.49 4.51 1xbdA3 SER 272 HB2 0.08 0.03 -0.33 -0.04 3.95 3.69 1xbdA3 SER 272 HB3 0.11 0.12 -0.00 -0.04 3.93 4.12 1xbdA3 SER 273 H 0.10 0.17 0.01 -0.55 8.46 8.20 1xbdA3 SER 273 HA 0.34 0.07 0.29 -0.75 4.49 4.43 1xbdA3 SER 273 HB2 0.06 -0.01 0.10 -0.04 3.95 4.05 1xbdA3 SER 273 HB3 -0.07 0.03 -0.04 -0.04 3.93 3.81 1xbdA3 ALA 274 H -0.05 -0.08 -0.85 -0.55 8.40 6.87 1xbdA3 ALA 274 HA -0.38 0.07 0.56 -0.75 4.34 3.84 1xbdA3 ALA 274 HB3 -0.09 -0.01 0.09 -0.04 1.41 1.36 1xbdA3 TRP 275 H -1.17 0.42 0.24 -0.55 7.97 6.91 1xbdA3 TRP 275 HA -0.02 0.33 0.95 -0.75 4.62 5.12 1xbdA3 TRP 275 HB2 -0.01 -0.23 0.05 -0.04 3.23 3.00 1xbdA3 TRP 275 HB3 -0.01 0.10 -0.09 -0.04 3.23 3.20 1xbdA3 TRP 275 HD1 -0.00 0.10 -0.34 -0.04 7.22 6.94 1xbdA3 TRP 275 HE1 -0.00 -0.11 0.11 -0.04 10.20 10.15 1xbdA3 TRP 275 HE3 -0.09 -0.05 -0.85 -0.04 7.59 6.56 1xbdA3 TRP 275 HZ2 -0.11 0.05 0.04 -0.04 7.44 7.38 1xbdA3 TRP 275 HZ3 -0.32 -0.05 -0.28 -0.04 7.13 6.43 1xbdA3 TRP 275 HH2 -0.59 0.05 -0.18 -0.04 7.19 6.43 1xbdA3 THR 276 H 0.34 -0.09 0.18 -0.55 8.28 8.16 1xbdA3 THR 276 HA 0.28 0.28 1.01 -0.75 4.39 5.20 1xbdA3 THR 276 HB 0.10 -0.04 0.12 -0.04 4.32 4.45 1xbdA3 THR 276 HG23 0.04 0.02 0.01 -0.04 1.22 1.25 1xbdA3 VAL 277 H 0.47 0.21 -0.01 -0.55 8.24 8.36 1xbdA3 VAL 277 HA 0.03 0.18 0.49 -0.75 4.13 4.07 1xbdA3 VAL 277 HB -0.03 -0.01 -0.03 -0.04 2.12 2.01 1xbdA3 VAL 277 HG13 0.11 -0.02 -0.26 -0.04 0.97 0.75 1xbdA3 VAL 277 HG23 -0.69 -0.02 -0.21 -0.04 0.95 -0.01 1xbdA3 ASN 278 H 0.03 0.20 0.29 -0.55 8.53 8.50 1xbdA3 ASN 278 HA 0.00 0.17 0.94 -0.75 4.76 5.13 1xbdA3 ASN 278 HB2 0.03 0.10 0.01 -0.04 2.88 2.97 1xbdA3 ASN 278 HB3 0.02 -0.08 0.14 -0.04 2.79 2.83 1xbdA3 ASN 278 HD21 0.00 -0.00 -0.44 -0.04 7.03 6.55 1xbdA3 ASN 278 HD22 0.00 -0.04 -0.15 -0.04 7.74 7.51 1xbdA3 LEU 279 H -0.04 0.50 0.14 -0.55 8.37 8.42 1xbdA3 LEU 279 HA -0.08 0.47 0.80 -0.75 4.35 4.78 1xbdA3 LEU 279 HB2 -0.11 0.04 0.12 -0.04 1.64 1.65 1xbdA3 LEU 279 HB3 -0.17 -0.05 -0.05 -0.04 1.64 1.33 1xbdA3 LEU 279 HG -0.16 0.05 -0.16 -0.04 1.64 1.33 1xbdA3 LEU 279 HD13 -0.47 -0.02 -0.16 -0.04 0.93 0.24 1xbdA3 LEU 279 HD23 -0.67 -0.00 -0.26 -0.04 0.89 -0.08 1xbdA3 ALA 280 H 0.00 0.35 0.10 -0.55 8.40 8.30 1xbdA3 ALA 280 HA 0.00 0.21 0.90 -0.75 4.34 4.70 1xbdA3 ALA 280 HB3 0.01 0.01 0.04 -0.04 1.41 1.43 1xbdA3 LEU 281 H 0.01 0.20 -0.04 -0.55 8.37 8.00 1xbdA3 LEU 281 HA 0.07 -0.01 0.33 -0.75 4.35 3.98 1xbdA3 LEU 281 HB2 0.03 0.19 -0.10 -0.04 1.64 1.72 1xbdA3 LEU 281 HB3 0.06 -0.08 -0.15 -0.04 1.64 1.43 1xbdA3 LEU 281 HG 0.03 -0.07 -0.13 -0.04 1.64 1.42 1xbdA3 LEU 281 HD13 0.02 0.08 -0.46 -0.04 0.93 0.53 1xbdA3 LEU 281 HD23 0.14 0.00 -0.11 -0.04 0.89 0.88 1xbdA3 ASN 282 H 0.06 0.16 -0.02 -0.55 8.53 8.19 1xbdA3 ASN 282 HA 0.03 0.21 0.91 -0.75 4.76 5.15 1xbdA3 ASN 282 HB2 0.03 -0.04 0.22 -0.04 2.88 3.05 1xbdA3 ASN 282 HB3 0.02 -0.02 0.09 -0.04 2.79 2.84 1xbdA3 ASN 282 HD21 0.02 -0.05 -0.01 -0.04 7.03 6.95 1xbdA3 ASN 282 HD22 0.03 0.14 -0.05 -0.04 7.74 7.82 1xbdA3 GLY 283 H 0.02 0.34 -0.04 -0.55 8.43 8.21 1xbdA3 GLY 283 HA2 0.02 0.03 0.28 -0.51 4.01 3.82 1xbdA3 GLY 283 HA3 0.03 0.16 0.93 -0.51 4.01 4.62 1xbdA3 SER 284 H 0.03 0.19 0.13 -0.55 8.46 8.26 1xbdA3 SER 284 HA 0.02 0.15 0.65 -0.75 4.49 4.56 1xbdA3 SER 284 HB2 0.02 0.02 0.02 -0.04 3.95 3.97 1xbdA3 SER 284 HB3 0.02 -0.01 0.12 -0.04 3.93 4.01 1xbdA3 GLN 285 H 0.04 -0.06 -0.48 -0.55 8.47 7.43 1xbdA3 GLN 285 HA 0.05 0.06 0.28 -0.75 4.36 3.98 1xbdA3 GLN 285 HB2 0.07 -0.13 -0.16 -0.04 2.15 1.89 1xbdA3 GLN 285 HB3 0.07 -0.01 -0.07 -0.04 2.02 1.98 1xbdA3 GLN 285 HG2 0.12 0.44 0.08 -0.04 2.40 3.00 1xbdA3 GLN 285 HG3 0.09 -0.13 -0.01 -0.04 2.39 2.30 1xbdA3 GLN 285 HE21 0.30 0.41 -0.07 -0.04 6.97 7.58 1xbdA3 GLN 285 HE22 0.32 -0.04 -0.53 -0.04 7.69 7.40 1xbdA3 THR 286 H 0.01 0.09 0.25 -0.55 8.28 8.09 1xbdA3 THR 286 HA 0.00 0.21 0.69 -0.75 4.39 4.54 1xbdA3 THR 286 HB -0.00 -0.02 0.14 -0.04 4.32 4.39 1xbdA3 THR 286 HG23 0.01 0.06 -0.20 -0.04 1.22 1.05 1xbdA3 ILE 287 H -0.01 0.22 0.17 -0.55 8.25 8.07 1xbdA3 ILE 287 HA -0.04 0.44 1.14 -0.75 4.18 4.96 1xbdA3 ILE 287 HB -0.04 0.04 0.02 -0.04 1.89 1.86 1xbdA3 ILE 287 HG12 -0.07 0.06 -0.24 -0.04 1.49 1.20 1xbdA3 ILE 287 HG13 -0.04 -0.05 -0.39 -0.04 1.21 0.69 1xbdA3 ILE 287 HG23 -0.06 -0.01 0.08 -0.04 0.93 0.90 1xbdA3 ILE 287 HD13 -0.10 -0.01 -0.13 -0.04 0.88 0.60 1xbdA3 GLN 288 H -0.00 0.27 0.30 -0.55 8.47 8.50 1xbdA3 GLN 288 HA 0.01 0.20 0.77 -0.75 4.36 4.58 1xbdA3 GLN 288 HB2 0.02 -0.02 -0.04 -0.04 2.15 2.06 1xbdA3 GLN 288 HB3 0.02 -0.02 0.15 -0.04 2.02 2.13 1xbdA3 GLN 288 HG2 0.00 0.18 -0.45 -0.04 2.40 2.10 1xbdA3 GLN 288 HG3 0.01 -0.04 -0.12 -0.04 2.39 2.19 1xbdA3 GLN 288 HE21 0.00 -0.01 -0.01 -0.04 6.97 6.91 1xbdA3 GLN 288 HE22 0.01 -0.03 0.03 -0.04 7.69 7.65 1xbdA3 ALA 289 H 0.02 0.11 0.26 -0.55 8.40 8.24 1xbdA3 ALA 289 HA 0.11 0.18 0.68 -0.75 4.34 4.55 1xbdA3 ALA 289 HB3 0.30 -0.00 -0.06 -0.04 1.41 1.60 1xbdA3 SER 290 H 0.19 0.23 0.12 -0.55 8.46 8.46 1xbdA3 SER 290 HA -0.53 0.18 0.69 -0.75 4.49 4.08 1xbdA3 SER 290 HB2 -0.10 0.04 0.03 -0.04 3.95 3.87 1xbdA3 SER 290 HB3 -0.07 0.06 -0.27 -0.04 3.93 3.60 1xbdA3 TRP 291 H -1.03 0.48 0.25 -0.55 7.97 7.12 1xbdA3 TRP 291 HA 0.08 0.18 1.04 -0.75 4.62 5.16 1xbdA3 TRP 291 HB2 0.08 0.02 0.04 -0.04 3.23 3.32 1xbdA3 TRP 291 HB3 0.06 0.03 -0.02 -0.04 3.23 3.26 1xbdA3 TRP 291 HD1 0.10 0.07 -0.06 -0.04 7.22 7.29 1xbdA3 TRP 291 HE1 0.02 0.08 0.02 -0.04 10.20 10.28 1xbdA3 TRP 291 HE3 0.05 -0.04 -0.25 -0.04 7.59 7.30 1xbdA3 TRP 291 HZ2 0.02 0.15 0.07 -0.04 7.44 7.63 1xbdA3 TRP 291 HZ3 0.03 -0.03 -0.31 -0.04 7.13 6.77 1xbdA3 TRP 291 HH2 0.04 0.12 -0.27 -0.04 7.19 7.04 1xbdA3 ASN 292 H 0.23 0.16 0.19 -0.55 8.53 8.56 1xbdA3 ASN 292 HA 0.17 -0.04 0.36 -0.75 4.76 4.49 1xbdA3 ASN 292 HB2 0.41 -0.15 -0.42 -0.04 2.88 2.67 1xbdA3 ASN 292 HB3 0.35 0.24 0.68 -0.04 2.79 4.01 1xbdA3 ASN 292 HD21 0.27 -0.02 -0.18 -0.04 7.03 7.06 1xbdA3 ASN 292 HD22 0.19 -0.15 0.00 -0.04 7.74 7.73 1xbdA3 ALA 293 H 0.08 0.12 -0.12 -0.55 8.40 7.94 1xbdA3 ALA 293 HA -0.04 0.04 0.34 -0.75 4.34 3.92 1xbdA3 ALA 293 HB3 -0.14 0.02 -0.32 -0.04 1.41 0.92 1xbdA3 ASN 294 H -0.07 0.39 0.15 -0.55 8.53 8.45 1xbdA3 ASN 294 HA -0.01 0.16 0.84 -0.75 4.76 4.99 1xbdA3 ASN 294 HB2 -0.05 0.03 0.15 -0.04 2.88 2.97 1xbdA3 ASN 294 HB3 -0.03 0.02 -0.01 -0.04 2.79 2.73 1xbdA3 ASN 294 HD21 -0.05 0.04 -0.11 -0.04 7.03 6.86 1xbdA3 ASN 294 HD22 -0.02 0.01 -0.08 -0.04 7.74 7.60 1xbdA3 VAL 295 H -0.02 0.20 -0.01 -0.55 8.24 7.86 1xbdA3 VAL 295 HA -0.02 0.45 0.84 -0.75 4.13 4.64 1xbdA3 VAL 295 HB -0.04 -0.05 0.07 -0.04 2.12 2.06 1xbdA3 VAL 295 HG13 -0.05 0.02 -0.18 -0.04 0.97 0.73 1xbdA3 VAL 295 HG23 -0.02 -0.01 -0.19 -0.04 0.95 0.68 1xbdA3 THR 296 H -0.02 0.50 0.22 -0.55 8.28 8.43 1xbdA3 THR 296 HA -0.01 0.17 0.73 -0.75 4.39 4.53 1xbdA3 THR 296 HB -0.01 -0.08 0.08 -0.04 4.32 4.27 1xbdA3 THR 296 HG23 -0.01 0.05 -0.12 -0.04 1.22 1.10 1xbdA3 GLY 297 H -0.01 0.14 0.19 -0.55 8.43 8.20 1xbdA3 GLY 297 HA2 -0.01 -0.03 0.34 -0.51 4.01 3.80 1xbdA3 GLY 297 HA3 -0.01 0.19 1.04 -0.51 4.01 4.72 1xbdA3 SER 298 H -0.01 0.12 0.22 -0.55 8.46 8.24 1xbdA3 SER 298 HA -0.00 0.16 0.76 -0.75 4.49 4.66 1xbdA3 SER 298 HB2 -0.00 0.03 0.15 -0.04 3.95 4.09 1xbdA3 SER 298 HB3 -0.00 -0.17 0.18 -0.04 3.93 3.90 1xbdA3 GLY 299 H 0.00 0.09 0.18 -0.55 8.43 8.15 1xbdA3 GLY 299 HA2 -0.00 0.11 0.48 -0.51 4.01 4.09 1xbdA3 GLY 299 HA3 0.00 0.07 0.34 -0.51 4.01 3.91 1xbdA3 SER 300 H 0.00 -0.02 0.02 -0.55 8.46 7.91 1xbdA3 SER 300 HA 0.01 0.12 0.33 -0.75 4.49 4.20 1xbdA3 SER 300 HB2 0.00 -0.11 0.11 -0.04 3.95 3.91 1xbdA3 SER 300 HB3 0.00 0.04 -0.06 -0.04 3.93 3.87 1xbdA3 THR 301 H -0.00 0.02 -0.75 -0.55 8.28 7.00 1xbdA3 THR 301 HA -0.01 0.21 0.75 -0.75 4.39 4.60 1xbdA3 THR 301 HB -0.00 0.00 -0.08 -0.04 4.32 4.20 1xbdA3 THR 301 HG23 0.00 0.02 -0.10 -0.04 1.22 1.10 1xbdA3 ARG 302 H -0.02 0.51 0.12 -0.55 8.46 8.52 1xbdA3 ARG 302 HA -0.02 0.27 0.93 -0.75 4.34 4.77 1xbdA3 ARG 302 HB2 -0.06 -0.11 0.11 -0.04 1.90 1.80 1xbdA3 ARG 302 HB3 -0.04 0.00 -0.06 -0.04 1.80 1.66 1xbdA3 ARG 302 HG2 -0.03 -0.02 -0.28 -0.04 1.67 1.30 1xbdA3 ARG 302 HG3 -0.04 -0.10 -0.16 -0.04 1.67 1.33 1xbdA3 ARG 302 HD2 -0.02 0.38 -0.30 -0.04 3.22 3.24 1xbdA3 ARG 302 HD3 -0.01 -0.04 -0.10 -0.04 3.22 3.03 1xbdA3 THR 303 H -0.01 0.31 0.21 -0.55 8.28 8.24 1xbdA3 THR 303 HA -0.00 0.04 0.55 -0.75 4.39 4.22 1xbdA3 THR 303 HB -0.01 0.00 0.08 -0.04 4.32 4.35 1xbdA3 THR 303 HG23 -0.00 -0.00 -0.04 -0.04 1.22 1.13 1xbdA3 VAL 304 H 0.02 0.28 0.28 -0.55 8.24 8.27 1xbdA3 VAL 304 HA -0.03 0.31 0.83 -0.75 4.13 4.49 1xbdA3 VAL 304 HB 0.01 0.10 0.11 -0.04 2.12 2.30 1xbdA3 VAL 304 HG13 -0.27 -0.03 -0.18 -0.04 0.97 0.45 1xbdA3 VAL 304 HG23 0.01 0.06 -0.32 -0.04 0.95 0.67 1xbdA3 THR 305 H -0.06 0.20 0.22 -0.55 8.28 8.09 1xbdA3 THR 305 HA -0.15 0.22 0.89 -0.75 4.39 4.60 1xbdA3 THR 305 HB -0.16 0.08 0.12 -0.04 4.32 4.32 1xbdA3 THR 305 HG23 -0.04 0.08 -0.28 -0.04 1.22 0.93 1xbdA3 PRO 306 HA -0.39 0.08 0.59 -0.51 4.44 4.20 1xbdA3 PRO 306 HB2 -0.48 -0.14 0.08 -0.04 2.28 1.70 1xbdA3 PRO 306 HB3 -1.16 0.14 0.23 -0.04 2.02 1.20 1xbdA3 PRO 306 HG2 -0.51 -0.04 0.18 -0.04 2.03 1.62 1xbdA3 PRO 306 HG3 -1.24 0.10 0.36 -0.04 2.03 1.21 1xbdA3 PRO 306 HD2 -0.38 0.07 0.31 -0.04 3.68 3.64 1xbdA3 PRO 306 HD3 -0.81 0.39 0.42 -0.04 3.65 3.60 1xbdA3 ASN 307 H -0.13 0.11 0.13 -0.55 8.53 8.09 1xbdA3 ASN 307 HA -0.10 0.27 0.83 -0.75 4.76 5.00 1xbdA3 ASN 307 HB2 -0.04 0.04 0.11 -0.04 2.88 2.95 1xbdA3 ASN 307 HB3 -0.06 0.02 -0.10 -0.04 2.79 2.61 1xbdA3 ASN 307 HD21 -0.01 0.04 -0.02 -0.04 7.03 7.01 1xbdA3 ASN 307 HD22 0.01 -0.02 -0.14 -0.04 7.74 7.54 1xbdA3 GLY 308 H -0.13 0.06 -0.15 -0.55 8.43 7.66 1xbdA3 GLY 308 HA2 -0.06 0.00 0.27 -0.51 4.01 3.71 1xbdA3 GLY 308 HA3 -0.05 0.15 0.51 -0.51 4.01 4.11 1xbdA3 SER 309 H -0.02 -0.02 0.04 -0.55 8.46 7.91 1xbdA3 SER 309 HA 0.03 0.24 0.87 -0.75 4.49 4.87 1xbdA3 SER 309 HB2 0.03 -0.12 -0.06 -0.04 3.95 3.76 1xbdA3 SER 309 HB3 0.07 0.02 -0.00 -0.04 3.93 3.98 1xbdA3 GLY 310 H 0.07 0.17 0.26 -0.55 8.43 8.38 1xbdA3 GLY 310 HA2 0.10 0.13 0.57 -0.51 4.01 4.29 1xbdA3 GLY 310 HA3 0.13 0.05 0.40 -0.51 4.01 4.09 1xbdA3 ASN 311 H 0.17 0.13 0.23 -0.55 8.53 8.52 1xbdA3 ASN 311 HA 0.58 0.21 0.91 -0.75 4.76 5.70 1xbdA3 ASN 311 HB2 0.18 -0.03 0.14 -0.04 2.88 3.13 1xbdA3 ASN 311 HB3 0.29 0.22 0.27 -0.04 2.79 3.53 1xbdA3 ASN 311 HD21 0.18 0.03 0.04 -0.04 7.03 7.23 1xbdA3 ASN 311 HD22 0.14 -0.07 0.01 -0.04 7.74 7.79 1xbdA3 THR 312 H 0.23 -0.05 0.05 -0.55 8.28 7.95 1xbdA3 THR 312 HA 0.26 0.22 1.07 -0.75 4.39 5.18 1xbdA3 THR 312 HB 0.18 -0.04 0.04 -0.04 4.32 4.45 1xbdA3 THR 312 HG23 0.12 0.04 -0.01 -0.04 1.22 1.32 1xbdA3 PHE 313 H 0.19 0.46 0.29 -0.55 8.34 8.72 1xbdA3 PHE 313 HA 0.14 -0.02 0.50 -0.75 4.62 4.50 1xbdA3 PHE 313 HB2 -0.13 0.14 -0.02 -0.04 3.15 3.10 1xbdA3 PHE 313 HB3 0.10 0.39 -0.15 -0.04 3.06 3.35 1xbdA3 PHE 313 HD2 -0.13 -0.06 -0.27 -0.04 7.28 6.79 1xbdA3 PHE 313 HE2 -0.23 -0.06 -0.39 -0.04 7.38 6.66 1xbdA3 PHE 313 HZ -0.18 -0.05 -0.24 -0.04 7.32 6.81 1xbdA3 GLY 314 H -1.14 0.29 0.30 -0.55 8.43 7.33 1xbdA3 GLY 314 HA2 -0.37 0.04 1.05 -0.51 4.01 4.22 1xbdA3 GLY 314 HA3 0.37 0.06 0.46 -0.51 4.01 4.39 1xbdA3 VAL 315 H -0.25 0.29 0.27 -0.55 8.24 7.99 1xbdA3 VAL 315 HA -0.88 0.22 0.86 -0.75 4.13 3.58 1xbdA3 VAL 315 HB -0.21 0.02 0.05 -0.04 2.12 1.93 1xbdA3 VAL 315 HG13 -0.32 0.05 -0.21 -0.04 0.97 0.44 1xbdA3 VAL 315 HG23 -0.14 -0.02 -0.12 -0.04 0.95 0.63 1xbdA3 THR 316 H -0.10 0.36 0.21 -0.55 8.28 8.20 1xbdA3 THR 316 HA 0.10 0.22 1.05 -0.75 4.39 5.01 1xbdA3 THR 316 HB 0.10 -0.19 0.19 -0.04 4.32 4.38 1xbdA3 THR 316 HG23 0.08 0.04 -0.16 -0.04 1.22 1.14 1xbdA3 VAL 317 H -0.36 0.40 0.24 -0.55 8.24 7.97 1xbdA3 VAL 317 HA -0.16 0.35 0.97 -0.75 4.13 4.54 1xbdA3 VAL 317 HB -1.49 0.00 0.03 -0.04 2.12 0.63 1xbdA3 VAL 317 HG13 0.06 0.06 -0.09 -0.04 0.97 0.96 1xbdA3 VAL 317 HG23 -0.03 -0.04 -0.19 -0.04 0.95 0.64 1xbdA3 MET 318 H -0.07 0.36 0.29 -0.55 8.47 8.50 1xbdA3 MET 318 HA -0.03 0.12 0.93 -0.75 4.52 4.78 1xbdA3 MET 318 HB2 0.00 -0.06 0.13 -0.04 2.15 2.19 1xbdA3 MET 318 HB3 0.02 -0.03 -0.01 -0.04 2.03 1.98 1xbdA3 MET 318 HG2 -0.00 0.04 -0.06 -0.04 2.63 2.56 1xbdA3 MET 318 HG3 -0.02 0.03 -0.16 -0.04 2.56 2.38 1xbdA3 MET 318 HE3 0.01 -0.00 -0.02 -0.04 2.10 2.04 1xbdA3 LYS 319 H 0.11 0.30 0.08 -0.55 8.42 8.35 1xbdA3 LYS 319 HA 0.29 0.29 0.34 -0.75 4.32 4.49 1xbdA3 LYS 319 HB2 0.11 -0.04 0.02 -0.04 1.87 1.92 1xbdA3 LYS 319 HB3 0.12 -0.06 -0.10 -0.04 1.79 1.71 1xbdA3 LYS 319 HG2 0.24 -0.11 -0.46 -0.04 1.46 1.08 1xbdA3 LYS 319 HG3 0.17 0.04 -0.39 -0.04 1.46 1.23 1xbdA3 LYS 319 HD2 0.16 0.02 -0.16 -0.04 1.69 1.67 1xbdA3 LYS 319 HD3 0.50 0.04 -0.07 -0.04 1.68 2.11 1xbdA3 LYS 319 HE2 0.22 -0.04 -0.08 -0.04 2.99 3.04 1xbdA3 LYS 319 HE3 0.28 0.01 -0.15 -0.04 2.99 3.09 1xbdA3 ASN 320 H 0.08 0.13 -0.05 -0.55 8.53 8.14 1xbdA3 ASN 320 HA 0.05 0.01 0.27 -0.75 4.76 4.33 1xbdA3 ASN 320 HB2 0.07 0.34 -0.11 -0.04 2.88 3.14 1xbdA3 ASN 320 HB3 0.04 -0.07 0.11 -0.04 2.79 2.83 1xbdA3 ASN 320 HD21 0.03 0.11 -0.33 -0.04 7.03 6.79 1xbdA3 ASN 320 HD22 0.02 -0.03 -0.08 -0.04 7.74 7.62 1xbdA3 GLY 321 H 0.07 0.03 -0.46 -0.55 8.43 7.51 1xbdA3 GLY 321 HA2 0.04 -0.03 0.27 -0.51 4.01 3.78 1xbdA3 GLY 321 HA3 0.04 0.16 0.68 -0.51 4.01 4.37 1xbdA3 SER 322 H 0.07 0.42 -0.61 -0.55 8.46 7.80 1xbdA3 SER 322 HA 0.02 0.08 0.83 -0.75 4.49 4.67 1xbdA3 SER 322 HB2 0.05 -0.03 0.05 -0.04 3.95 3.98 1xbdA3 SER 322 HB3 0.08 0.06 -0.06 -0.04 3.93 3.97 1xbdA3 SER 323 H -0.03 -0.01 0.16 -0.55 8.46 8.04 1xbdA3 SER 323 HA -0.10 0.20 0.81 -0.75 4.49 4.65 1xbdA3 SER 323 HB2 -0.05 0.03 -0.14 -0.04 3.95 3.75 1xbdA3 SER 323 HB3 -0.10 -0.04 0.04 -0.04 3.93 3.80 1xbdA3 THR 324 H -0.09 -0.09 0.14 -0.55 8.28 7.69 1xbdA3 THR 324 HA -0.16 -0.06 0.37 -0.75 4.39 3.79 1xbdA3 THR 324 HB -0.03 0.07 0.10 -0.04 4.32 4.42 1xbdA3 THR 324 HG23 -0.05 0.02 0.03 -0.04 1.22 1.18 1xbdA3 THR 325 H -0.21 -0.04 0.18 -0.55 8.28 7.66 1xbdA3 THR 325 HA 0.11 0.04 0.31 -0.75 4.39 4.10 1xbdA3 THR 325 HB 0.12 0.12 0.01 -0.04 4.32 4.53 1xbdA3 THR 325 HG23 0.00 -0.02 -0.01 -0.04 1.22 1.15 1xbdA3 PRO 326 HA 0.10 0.14 0.38 -0.51 4.44 4.55 1xbdA3 PRO 326 HB2 0.05 0.03 -0.17 -0.04 2.28 2.15 1xbdA3 PRO 326 HB3 0.09 -0.04 -0.12 -0.04 2.02 1.91 1xbdA3 PRO 326 HG2 0.18 0.02 -0.11 -0.04 2.03 2.08 1xbdA3 PRO 326 HG3 0.12 0.01 -0.08 -0.04 2.03 2.04 1xbdA3 PRO 326 HD2 0.38 0.06 0.10 -0.04 3.68 4.18 1xbdA3 PRO 326 HD3 0.44 0.14 0.10 -0.04 3.65 4.29 1xbdA3 ALA 327 H 0.07 0.34 0.10 -0.55 8.40 8.36 1xbdA3 ALA 327 HA 0.11 0.15 0.68 -0.75 4.34 4.53 1xbdA3 ALA 327 HB3 0.04 0.03 0.09 -0.04 1.41 1.54 1xbdA3 ALA 328 H 0.10 0.21 0.20 -0.55 8.40 8.37 1xbdA3 ALA 328 HA 0.04 0.47 0.70 -0.75 4.34 4.81 1xbdA3 ALA 328 HB3 0.24 -0.01 -0.19 -0.04 1.41 1.41 1xbdA3 THR 329 H 0.03 0.09 0.21 -0.55 8.28 8.06 1xbdA3 THR 329 HA 0.02 0.10 0.89 -0.75 4.39 4.64 1xbdA3 THR 329 HB 0.02 0.08 0.07 -0.04 4.32 4.45 1xbdA3 THR 329 HG23 0.02 0.06 -0.13 -0.04 1.22 1.13 1xbdA3 CYS 330 H 0.01 0.09 0.03 -0.55 8.50 8.09 1xbdA3 CYS 330 HA 0.04 0.14 0.38 -0.75 4.58 4.38 1xbdA3 CYS 330 HB2 0.04 -0.01 -0.03 -0.04 2.97 2.93 1xbdA3 CYS 330 HB3 -0.05 0.02 -0.24 -0.04 2.97 2.67 1xbdA3 ALA 331 H 0.18 -0.03 0.19 -0.55 8.40 8.19 1xbdA3 ALA 331 HA 0.06 0.19 0.95 -0.75 4.34 4.79 1xbdA3 ALA 331 HB3 0.08 -0.00 0.07 -0.04 1.41 1.52 1xbdA3 GLY 332 H 0.05 0.17 0.12 -0.55 8.43 8.22 1xbdA3 GLY 332 HA2 0.06 0.27 0.84 -0.51 4.01 4.68 1xbdA3 GLY 332 HA3 0.04 0.06 0.23 -0.51 4.01 3.84 1xbdA3 SER 333 H 0.03 0.01 -0.04 -0.55 8.46 7.92 1xbdA3 SER 333 HA 0.01 0.26 0.61 -0.75 4.49 4.62 1xbdA3 SER 333 HB2 0.01 0.04 0.06 -0.04 3.95 4.02 1xbdA3 SER 333 HB3 0.02 -0.01 0.02 -0.04 3.93 3.92