============================================================================= 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 13.591 -3.530 9.152 -99.200 -91.000 TRP6 13 1.020 11.997 -1.754 8.928 -99.200 -91.000 PHE 17 1.000 7.450 -5.082 0.638 -99.200 -91.000 TYR 21 0.840 1.510 1.575 -2.767 -99.200 -91.000 TRP 29 1.040 -7.038 9.098 -2.837 -99.200 -91.000 TRP6 29 1.020 -6.489 7.296 -1.354 -99.200 -91.000 TRP 45 1.040 1.658 5.230 7.293 -99.200 -91.000 TRP6 45 1.020 2.874 3.190 7.613 -99.200 -91.000 PHE 67 1.000 -2.467 5.073 0.796 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xbdA1 THR 247 HA 0.02 -0.12 0.21 -0.75 4.39 3.74 1xbdA1 THR 247 HB 0.01 -0.04 0.07 -0.04 4.32 4.32 1xbdA1 THR 247 HG23 0.01 0.00 0.08 -0.04 1.22 1.28 1xbdA1 GLY 248 H 0.02 0.01 0.05 -0.55 8.43 7.97 1xbdA1 GLY 248 HA2 0.02 -0.08 0.41 -0.51 4.01 3.86 1xbdA1 GLY 248 HA3 0.02 0.14 0.58 -0.51 4.01 4.23 1xbdA1 CYS 249 H 0.03 0.09 0.18 -0.55 8.50 8.24 1xbdA1 CYS 249 HA 0.01 0.27 0.93 -0.75 4.58 5.04 1xbdA1 CYS 249 HB2 0.01 0.01 0.15 -0.04 2.97 3.10 1xbdA1 CYS 249 HB3 0.05 0.02 0.01 -0.04 2.97 3.01 1xbdA1 SER 250 H -0.02 0.18 0.28 -0.55 8.46 8.36 1xbdA1 SER 250 HA -0.02 0.15 0.80 -0.75 4.49 4.67 1xbdA1 SER 250 HB2 -0.02 0.01 0.04 -0.04 3.95 3.94 1xbdA1 SER 250 HB3 -0.01 0.09 0.03 -0.04 3.93 4.00 1xbdA1 VAL 251 H -0.02 0.25 0.19 -0.55 8.24 8.11 1xbdA1 VAL 251 HA -0.09 0.51 1.09 -0.75 4.13 4.88 1xbdA1 VAL 251 HB 0.05 0.02 -0.12 -0.04 2.12 2.04 1xbdA1 VAL 251 HG13 -0.03 0.06 -0.16 -0.04 0.97 0.80 1xbdA1 VAL 251 HG23 -0.07 0.02 -0.48 -0.04 0.95 0.37 1xbdA1 THR 252 H -0.08 0.48 0.35 -0.55 8.28 8.48 1xbdA1 THR 252 HA -0.09 0.17 1.00 -0.75 4.39 4.72 1xbdA1 THR 252 HB -0.10 0.01 -0.05 -0.04 4.32 4.14 1xbdA1 THR 252 HG23 -0.06 0.00 -0.05 -0.04 1.22 1.08 1xbdA1 ALA 253 H -0.22 0.20 0.10 -0.55 8.40 7.94 1xbdA1 ALA 253 HA -0.60 0.48 0.80 -0.75 4.34 4.27 1xbdA1 ALA 253 HB3 -1.22 -0.02 -0.06 -0.04 1.41 0.07 1xbdA1 THR 254 H -0.21 0.44 0.17 -0.55 8.28 8.14 1xbdA1 THR 254 HA -0.11 0.16 0.88 -0.75 4.39 4.56 1xbdA1 THR 254 HB -0.06 -0.01 -0.00 -0.04 4.32 4.21 1xbdA1 THR 254 HG23 -0.06 0.03 -0.03 -0.04 1.22 1.12 1xbdA1 ARG 255 H -0.07 0.16 0.13 -0.55 8.46 8.12 1xbdA1 ARG 255 HA 0.03 0.12 0.53 -0.75 4.34 4.27 1xbdA1 ARG 255 HB2 -0.05 -0.03 0.16 -0.04 1.90 1.94 1xbdA1 ARG 255 HB3 -0.02 0.04 -0.08 -0.04 1.80 1.71 1xbdA1 ARG 255 HG2 -0.06 -0.05 -0.00 -0.04 1.67 1.51 1xbdA1 ARG 255 HG3 -0.10 -0.01 0.04 -0.04 1.67 1.56 1xbdA1 ARG 255 HD2 0.09 0.16 -0.02 -0.04 3.22 3.40 1xbdA1 ARG 255 HD3 -0.27 -0.00 -0.03 -0.04 3.22 2.88 1xbdA1 ALA 256 H 0.07 0.17 0.09 -0.55 8.40 8.19 1xbdA1 ALA 256 HA -0.01 0.12 0.53 -0.75 4.34 4.22 1xbdA1 ALA 256 HB3 0.07 -0.00 0.02 -0.04 1.41 1.46 1xbdA1 GLU 257 H 0.07 0.06 0.10 -0.55 8.60 8.29 1xbdA1 GLU 257 HA -0.32 0.22 0.88 -0.75 4.29 4.32 1xbdA1 GLU 257 HB2 0.13 -0.07 0.12 -0.04 2.09 2.23 1xbdA1 GLU 257 HB3 -1.43 0.04 -0.02 -0.04 1.99 0.54 1xbdA1 GLU 257 HG2 -0.11 0.07 -0.25 -0.04 2.34 2.01 1xbdA1 GLU 257 HG3 0.09 -0.02 -0.05 -0.04 2.34 2.32 1xbdA1 GLU 258 H -0.53 0.23 0.16 -0.55 8.60 7.91 1xbdA1 GLU 258 HA 0.06 0.11 1.07 -0.75 4.29 4.77 1xbdA1 GLU 258 HB2 -0.15 -0.01 0.08 -0.04 2.09 1.97 1xbdA1 GLU 258 HB3 -0.02 0.05 0.04 -0.04 1.99 2.02 1xbdA1 GLU 258 HG2 -0.06 0.01 -0.13 -0.04 2.34 2.13 1xbdA1 GLU 258 HG3 -0.03 0.03 -0.68 -0.04 2.34 1.62 1xbdA1 TRP 259 H 0.34 0.38 0.29 -0.55 7.97 8.43 1xbdA1 TRP 259 HA 0.04 0.24 0.96 -0.75 4.62 5.10 1xbdA1 TRP 259 HB2 0.06 0.29 0.25 -0.04 3.23 3.79 1xbdA1 TRP 259 HB3 0.04 -0.19 0.24 -0.04 3.23 3.28 1xbdA1 TRP 259 HD1 0.02 -0.03 0.08 -0.04 7.22 7.26 1xbdA1 TRP 259 HE1 0.02 0.01 -0.01 -0.04 10.20 10.18 1xbdA1 TRP 259 HE3 0.06 0.15 -0.13 -0.04 7.59 7.64 1xbdA1 TRP 259 HZ2 0.01 0.02 -0.04 -0.04 7.44 7.39 1xbdA1 TRP 259 HZ3 0.07 -0.02 -0.07 -0.04 7.13 7.06 1xbdA1 TRP 259 HH2 0.01 0.01 -0.04 -0.04 7.19 7.13 1xbdA1 SER 260 H 0.32 0.17 0.17 -0.55 8.46 8.57 1xbdA1 SER 260 HA 0.12 0.21 0.65 -0.75 4.49 4.73 1xbdA1 SER 260 HB2 0.13 -0.03 0.13 -0.04 3.95 4.14 1xbdA1 SER 260 HB3 0.09 0.03 0.17 -0.04 3.93 4.18 1xbdA1 ASP 261 H 0.25 -0.10 -0.33 -0.55 8.40 7.67 1xbdA1 ASP 261 HA 0.09 0.21 0.91 -0.75 4.63 5.08 1xbdA1 ASP 261 HB2 0.03 0.02 -0.01 -0.04 2.71 2.71 1xbdA1 ASP 261 HB3 0.05 0.07 -0.03 -0.04 2.70 2.75 1xbdA1 ARG 262 H 0.23 -0.01 0.14 -0.55 8.46 8.27 1xbdA1 ARG 262 HA 0.09 -0.07 0.92 -0.75 4.34 4.52 1xbdA1 ARG 262 HB2 -0.04 0.27 0.02 -0.04 1.90 2.11 1xbdA1 ARG 262 HB3 -0.02 0.00 -0.07 -0.04 1.80 1.68 1xbdA1 ARG 262 HG2 -0.09 0.01 -0.08 -0.04 1.67 1.46 1xbdA1 ARG 262 HG3 0.08 -0.15 0.10 -0.04 1.67 1.66 1xbdA1 ARG 262 HD2 -0.14 -0.05 -0.16 -0.04 3.22 2.83 1xbdA1 ARG 262 HD3 -0.02 0.09 -0.21 -0.04 3.22 3.04 1xbdA1 PHE 263 H -0.33 0.52 0.21 -0.55 8.34 8.19 1xbdA1 PHE 263 HA 0.28 0.08 1.09 -0.75 4.62 5.32 1xbdA1 PHE 263 HB2 0.08 0.09 0.11 -0.04 3.15 3.38 1xbdA1 PHE 263 HB3 0.10 -0.03 -0.05 -0.04 3.06 3.03 1xbdA1 PHE 263 HD2 0.08 0.04 -0.28 -0.04 7.28 7.08 1xbdA1 PHE 263 HE2 0.06 -0.03 -0.23 -0.04 7.38 7.13 1xbdA1 PHE 263 HZ 0.06 0.02 -0.21 -0.04 7.32 7.14 1xbdA1 ASN 264 H 0.37 0.47 0.33 -0.55 8.53 9.14 1xbdA1 ASN 264 HA 0.15 0.16 0.93 -0.75 4.76 5.25 1xbdA1 ASN 264 HB2 0.33 -0.16 0.21 -0.04 2.88 3.21 1xbdA1 ASN 264 HB3 0.45 0.05 0.17 -0.04 2.79 3.42 1xbdA1 ASN 264 HD21 0.39 -0.00 -0.02 -0.04 7.03 7.36 1xbdA1 ASN 264 HD22 0.32 0.00 -0.06 -0.04 7.74 7.96 1xbdA1 VAL 265 H 0.19 0.47 0.44 -0.55 8.24 8.80 1xbdA1 VAL 265 HA 0.10 0.18 0.84 -0.75 4.13 4.50 1xbdA1 VAL 265 HB 0.21 -0.07 -0.05 -0.04 2.12 2.17 1xbdA1 VAL 265 HG13 -0.16 -0.02 -0.16 -0.04 0.97 0.59 1xbdA1 VAL 265 HG23 0.40 0.04 -0.27 -0.04 0.95 1.08 1xbdA1 THR 266 H -0.13 0.28 0.08 -0.55 8.28 7.96 1xbdA1 THR 266 HA 0.03 0.19 1.10 -0.75 4.39 4.95 1xbdA1 THR 266 HB -0.06 -0.12 0.28 -0.04 4.32 4.38 1xbdA1 THR 266 HG23 0.06 0.04 -0.05 -0.04 1.22 1.22 1xbdA1 TYR 267 H -0.24 0.22 0.20 -0.55 8.29 7.92 1xbdA1 TYR 267 HA -0.27 0.36 0.78 -0.75 4.56 4.68 1xbdA1 TYR 267 HB2 -1.17 0.02 -0.01 -0.04 3.06 1.86 1xbdA1 TYR 267 HB3 -0.58 -0.02 -0.10 -0.04 2.98 2.24 1xbdA1 TYR 267 HD2 -0.19 -0.03 -0.21 -0.04 7.15 6.69 1xbdA1 TYR 267 HE2 -0.02 -0.06 -0.15 -0.04 6.85 6.58 1xbdA1 SER 268 H -0.13 0.16 0.32 -0.55 8.46 8.26 1xbdA1 SER 268 HA -0.07 0.25 0.84 -0.75 4.49 4.75 1xbdA1 SER 268 HB2 -0.00 -0.00 0.12 -0.04 3.95 4.02 1xbdA1 SER 268 HB3 -0.07 0.06 -0.29 -0.04 3.93 3.59 1xbdA1 VAL 269 H -0.11 0.58 0.36 -0.55 8.24 8.52 1xbdA1 VAL 269 HA -0.16 0.34 1.14 -0.75 4.13 4.70 1xbdA1 VAL 269 HB -0.93 0.01 0.10 -0.04 2.12 1.26 1xbdA1 VAL 269 HG13 -0.16 -0.01 -0.02 -0.04 0.97 0.74 1xbdA1 VAL 269 HG23 -0.59 -0.00 -0.22 -0.04 0.95 0.09 1xbdA1 SER 270 H -0.04 0.20 0.27 -0.55 8.46 8.34 1xbdA1 SER 270 HA 0.05 0.18 0.92 -0.75 4.49 4.89 1xbdA1 SER 270 HB2 0.02 0.02 -0.00 -0.04 3.95 3.94 1xbdA1 SER 270 HB3 -0.00 -0.01 0.07 -0.04 3.93 3.95 1xbdA1 GLY 271 H 0.06 0.15 0.03 -0.55 8.43 8.13 1xbdA1 GLY 271 HA2 0.05 0.03 0.37 -0.51 4.01 3.94 1xbdA1 GLY 271 HA3 0.06 0.22 0.85 -0.51 4.01 4.63 1xbdA1 SER 272 H 0.15 0.30 -0.35 -0.55 8.46 8.02 1xbdA1 SER 272 HA 0.11 0.17 0.69 -0.75 4.49 4.71 1xbdA1 SER 272 HB2 0.12 -0.08 -0.09 -0.04 3.95 3.86 1xbdA1 SER 272 HB3 0.08 0.08 -0.02 -0.04 3.93 4.02 1xbdA1 SER 273 H 0.08 0.10 0.10 -0.55 8.46 8.18 1xbdA1 SER 273 HA 0.39 0.24 0.80 -0.75 4.49 5.16 1xbdA1 SER 273 HB2 0.09 -0.00 -0.10 -0.04 3.95 3.91 1xbdA1 SER 273 HB3 -0.02 -0.01 0.04 -0.04 3.93 3.89 1xbdA1 ALA 274 H -0.05 -0.04 0.02 -0.55 8.40 7.78 1xbdA1 ALA 274 HA -0.40 0.12 0.58 -0.75 4.34 3.88 1xbdA1 ALA 274 HB3 -0.09 0.01 0.18 -0.04 1.41 1.47 1xbdA1 TRP 275 H -1.23 0.48 0.14 -0.55 7.97 6.81 1xbdA1 TRP 275 HA -0.01 0.25 0.68 -0.75 4.62 4.79 1xbdA1 TRP 275 HB2 0.02 -0.12 -0.15 -0.04 3.23 2.93 1xbdA1 TRP 275 HB3 0.02 -0.00 -0.38 -0.04 3.23 2.83 1xbdA1 TRP 275 HD1 0.03 0.15 -0.44 -0.04 7.22 6.91 1xbdA1 TRP 275 HE1 0.05 -0.06 0.21 -0.04 10.20 10.37 1xbdA1 TRP 275 HE3 -0.05 -0.06 -0.78 -0.04 7.59 6.66 1xbdA1 TRP 275 HZ2 -0.01 -0.03 0.05 -0.04 7.44 7.42 1xbdA1 TRP 275 HZ3 -0.35 -0.03 -0.19 -0.04 7.13 6.52 1xbdA1 TRP 275 HH2 -1.09 0.02 -0.14 -0.04 7.19 5.93 1xbdA1 THR 276 H 0.30 0.07 0.22 -0.55 8.28 8.32 1xbdA1 THR 276 HA 0.20 0.26 1.06 -0.75 4.39 5.16 1xbdA1 THR 276 HB 0.10 -0.08 0.32 -0.04 4.32 4.62 1xbdA1 THR 276 HG23 0.05 -0.01 -0.05 -0.04 1.22 1.16 1xbdA1 VAL 277 H 0.56 0.31 0.03 -0.55 8.24 8.59 1xbdA1 VAL 277 HA 0.05 0.17 0.50 -0.75 4.13 4.09 1xbdA1 VAL 277 HB 0.19 -0.00 0.03 -0.04 2.12 2.30 1xbdA1 VAL 277 HG13 0.04 -0.00 -0.31 -0.04 0.97 0.67 1xbdA1 VAL 277 HG23 -0.62 -0.02 -0.22 -0.04 0.95 0.05 1xbdA1 ASN 278 H 0.03 0.51 0.39 -0.55 8.53 8.91 1xbdA1 ASN 278 HA 0.00 0.01 0.79 -0.75 4.76 4.81 1xbdA1 ASN 278 HB2 0.02 0.06 0.21 -0.04 2.88 3.12 1xbdA1 ASN 278 HB3 0.00 0.01 -0.00 -0.04 2.79 2.76 1xbdA1 ASN 278 HD21 0.03 0.03 -0.09 -0.04 7.03 6.96 1xbdA1 ASN 278 HD22 0.01 -0.03 -0.02 -0.04 7.74 7.66 1xbdA1 LEU 279 H -0.03 0.39 -0.07 -0.55 8.37 8.10 1xbdA1 LEU 279 HA -0.08 0.42 0.79 -0.75 4.35 4.73 1xbdA1 LEU 279 HB2 -0.07 -0.02 -0.12 -0.04 1.64 1.38 1xbdA1 LEU 279 HB3 -0.10 -0.06 -0.22 -0.04 1.64 1.22 1xbdA1 LEU 279 HG -0.15 0.07 -0.53 -0.04 1.64 0.99 1xbdA1 LEU 279 HD13 -0.24 -0.01 -0.25 -0.04 0.93 0.39 1xbdA1 LEU 279 HD23 -0.67 -0.02 -0.47 -0.04 0.89 -0.31 1xbdA1 ALA 280 H 0.00 0.15 0.11 -0.55 8.40 8.11 1xbdA1 ALA 280 HA 0.01 0.15 0.90 -0.75 4.34 4.65 1xbdA1 ALA 280 HB3 0.02 -0.00 0.12 -0.04 1.41 1.50 1xbdA1 LEU 281 H 0.01 0.23 -0.19 -0.55 8.37 7.88 1xbdA1 LEU 281 HA 0.07 -0.07 0.31 -0.75 4.35 3.90 1xbdA1 LEU 281 HB2 0.02 0.10 -0.02 -0.04 1.64 1.70 1xbdA1 LEU 281 HB3 0.04 0.07 -0.16 -0.04 1.64 1.55 1xbdA1 LEU 281 HG 0.01 0.02 -0.25 -0.04 1.64 1.39 1xbdA1 LEU 281 HD13 0.10 -0.01 -0.12 -0.04 0.93 0.86 1xbdA1 LEU 281 HD23 0.01 -0.05 -0.24 -0.04 0.89 0.57 1xbdA1 ASN 282 H 0.07 0.09 0.12 -0.55 8.53 8.27 1xbdA1 ASN 282 HA 0.03 0.11 0.64 -0.75 4.76 4.78 1xbdA1 ASN 282 HB2 0.05 -0.05 0.03 -0.04 2.88 2.87 1xbdA1 ASN 282 HB3 0.03 -0.06 0.09 -0.04 2.79 2.81 1xbdA1 ASN 282 HD21 0.05 0.06 -0.01 -0.04 7.03 7.09 1xbdA1 ASN 282 HD22 0.04 0.17 -0.10 -0.04 7.74 7.81 1xbdA1 GLY 283 H 0.02 0.07 0.16 -0.55 8.43 8.14 1xbdA1 GLY 283 HA2 0.02 -0.01 0.34 -0.51 4.01 3.85 1xbdA1 GLY 283 HA3 0.03 0.07 0.42 -0.51 4.01 4.03 1xbdA1 SER 284 H 0.03 0.16 0.07 -0.55 8.46 8.18 1xbdA1 SER 284 HA 0.02 0.23 0.75 -0.75 4.49 4.73 1xbdA1 SER 284 HB2 0.02 0.02 0.16 -0.04 3.95 4.11 1xbdA1 SER 284 HB3 0.01 -0.01 0.16 -0.04 3.93 4.06 1xbdA1 GLN 285 H 0.03 0.30 -0.63 -0.55 8.47 7.63 1xbdA1 GLN 285 HA 0.03 0.14 0.43 -0.75 4.36 4.20 1xbdA1 GLN 285 HB2 0.06 -0.01 -0.08 -0.04 2.15 2.07 1xbdA1 GLN 285 HB3 0.04 -0.14 -0.08 -0.04 2.02 1.80 1xbdA1 GLN 285 HG2 0.12 0.21 -0.05 -0.04 2.40 2.64 1xbdA1 GLN 285 HG3 0.09 0.06 -0.05 -0.04 2.39 2.45 1xbdA1 GLN 285 HE21 0.50 -0.02 -0.30 -0.04 6.97 7.10 1xbdA1 GLN 285 HE22 0.37 0.25 -0.26 -0.04 7.69 8.00 1xbdA1 THR 286 H -0.02 0.10 0.24 -0.55 8.28 8.06 1xbdA1 THR 286 HA -0.01 0.19 0.78 -0.75 4.39 4.60 1xbdA1 THR 286 HB -0.01 0.02 0.03 -0.04 4.32 4.31 1xbdA1 THR 286 HG23 -0.00 0.09 -0.39 -0.04 1.22 0.87 1xbdA1 ILE 287 H -0.03 0.19 0.13 -0.55 8.25 7.99 1xbdA1 ILE 287 HA -0.07 0.41 0.85 -0.75 4.18 4.61 1xbdA1 ILE 287 HB -0.04 0.05 0.11 -0.04 1.89 1.96 1xbdA1 ILE 287 HG12 -0.04 0.02 -0.07 -0.04 1.49 1.37 1xbdA1 ILE 287 HG13 -0.05 0.02 -0.07 -0.04 1.21 1.07 1xbdA1 ILE 287 HG23 -0.08 -0.03 0.10 -0.04 0.93 0.87 1xbdA1 ILE 287 HD13 -0.06 0.01 -0.32 -0.04 0.88 0.46 1xbdA1 GLN 288 H -0.04 0.47 0.34 -0.55 8.47 8.69 1xbdA1 GLN 288 HA -0.01 0.22 0.89 -0.75 4.36 4.70 1xbdA1 GLN 288 HB2 -0.03 0.03 -0.07 -0.04 2.15 2.04 1xbdA1 GLN 288 HB3 -0.02 -0.04 0.03 -0.04 2.02 1.95 1xbdA1 GLN 288 HG2 -0.01 0.04 0.14 -0.04 2.40 2.53 1xbdA1 GLN 288 HG3 -0.02 -0.01 0.01 -0.04 2.39 2.33 1xbdA1 GLN 288 HE21 -0.04 -0.00 -0.01 -0.04 6.97 6.87 1xbdA1 GLN 288 HE22 -0.04 -0.02 0.00 -0.04 7.69 7.59 1xbdA1 ALA 289 H -0.02 0.12 0.10 -0.55 8.40 8.05 1xbdA1 ALA 289 HA 0.07 0.12 0.50 -0.75 4.34 4.29 1xbdA1 ALA 289 HB3 0.25 0.01 -0.07 -0.04 1.41 1.55 1xbdA1 SER 290 H 0.13 0.23 0.12 -0.55 8.46 8.40 1xbdA1 SER 290 HA -0.59 0.25 0.71 -0.75 4.49 4.10 1xbdA1 SER 290 HB2 -0.14 0.07 0.09 -0.04 3.95 3.94 1xbdA1 SER 290 HB3 -0.09 -0.05 -0.30 -0.04 3.93 3.45 1xbdA1 TRP 291 H -1.02 0.40 0.30 -0.55 7.97 7.09 1xbdA1 TRP 291 HA 0.08 0.18 1.03 -0.75 4.62 5.15 1xbdA1 TRP 291 HB2 0.08 0.03 0.06 -0.04 3.23 3.36 1xbdA1 TRP 291 HB3 0.07 0.04 -0.01 -0.04 3.23 3.29 1xbdA1 TRP 291 HD1 0.13 0.11 -0.04 -0.04 7.22 7.38 1xbdA1 TRP 291 HE1 0.06 0.09 -0.06 -0.04 10.20 10.25 1xbdA1 TRP 291 HE3 0.06 -0.01 -0.22 -0.04 7.59 7.37 1xbdA1 TRP 291 HZ2 0.06 0.08 0.01 -0.04 7.44 7.56 1xbdA1 TRP 291 HZ3 0.04 -0.01 -0.22 -0.04 7.13 6.90 1xbdA1 TRP 291 HH2 0.08 0.01 -0.18 -0.04 7.19 7.06 1xbdA1 ASN 292 H 0.23 0.18 0.17 -0.55 8.53 8.57 1xbdA1 ASN 292 HA 0.17 -0.04 0.34 -0.75 4.76 4.48 1xbdA1 ASN 292 HB2 0.38 -0.07 -0.11 -0.04 2.88 3.05 1xbdA1 ASN 292 HB3 0.43 0.15 0.40 -0.04 2.79 3.72 1xbdA1 ASN 292 HD21 0.30 -0.24 -0.23 -0.04 7.03 6.81 1xbdA1 ASN 292 HD22 0.35 0.06 -0.02 -0.04 7.74 8.09 1xbdA1 ALA 293 H 0.06 0.11 -0.43 -0.55 8.40 7.59 1xbdA1 ALA 293 HA -0.13 -0.00 0.37 -0.75 4.34 3.82 1xbdA1 ALA 293 HB3 -0.37 0.02 -0.22 -0.04 1.41 0.80 1xbdA1 ASN 294 H -0.13 0.58 0.24 -0.55 8.53 8.68 1xbdA1 ASN 294 HA -0.04 0.17 0.89 -0.75 4.76 5.02 1xbdA1 ASN 294 HB2 -0.07 0.01 0.05 -0.04 2.88 2.83 1xbdA1 ASN 294 HB3 -0.04 0.03 -0.01 -0.04 2.79 2.73 1xbdA1 ASN 294 HD21 -0.02 -0.02 -0.09 -0.04 7.03 6.87 1xbdA1 ASN 294 HD22 -0.02 0.03 -0.04 -0.04 7.74 7.67 1xbdA1 VAL 295 H -0.04 0.18 0.13 -0.55 8.24 7.96 1xbdA1 VAL 295 HA -0.04 0.32 1.16 -0.75 4.13 4.82 1xbdA1 VAL 295 HB -0.04 -0.05 0.13 -0.04 2.12 2.12 1xbdA1 VAL 295 HG13 -0.04 0.02 -0.02 -0.04 0.97 0.89 1xbdA1 VAL 295 HG23 -0.04 -0.00 -0.25 -0.04 0.95 0.61 1xbdA1 THR 296 H -0.03 0.43 0.23 -0.55 8.28 8.37 1xbdA1 THR 296 HA -0.02 0.18 0.68 -0.75 4.39 4.47 1xbdA1 THR 296 HB -0.02 -0.14 0.11 -0.04 4.32 4.23 1xbdA1 THR 296 HG23 -0.02 0.01 -0.06 -0.04 1.22 1.11 1xbdA1 GLY 297 H -0.02 0.06 0.06 -0.55 8.43 7.99 1xbdA1 GLY 297 HA2 -0.01 -0.08 0.38 -0.51 4.01 3.79 1xbdA1 GLY 297 HA3 -0.01 0.21 0.84 -0.51 4.01 4.54 1xbdA1 SER 298 H -0.01 0.05 0.15 -0.55 8.46 8.10 1xbdA1 SER 298 HA -0.01 0.25 0.85 -0.75 4.49 4.83 1xbdA1 SER 298 HB2 -0.00 0.00 0.03 -0.04 3.95 3.94 1xbdA1 SER 298 HB3 -0.01 0.03 0.08 -0.04 3.93 3.99 1xbdA1 GLY 299 H -0.00 0.12 0.18 -0.55 8.43 8.17 1xbdA1 GLY 299 HA2 0.00 -0.01 0.33 -0.51 4.01 3.82 1xbdA1 GLY 299 HA3 -0.00 0.13 0.88 -0.51 4.01 4.51 1xbdA1 SER 300 H 0.00 0.06 0.17 -0.55 8.46 8.15 1xbdA1 SER 300 HA 0.01 0.20 0.65 -0.75 4.49 4.60 1xbdA1 SER 300 HB2 0.01 -0.09 0.13 -0.04 3.95 3.95 1xbdA1 SER 300 HB3 0.01 0.06 0.05 -0.04 3.93 4.01 1xbdA1 THR 301 H 0.00 -0.10 -0.12 -0.55 8.28 7.52 1xbdA1 THR 301 HA 0.00 0.14 0.71 -0.75 4.39 4.48 1xbdA1 THR 301 HB 0.00 0.07 0.04 -0.04 4.32 4.40 1xbdA1 THR 301 HG23 0.00 -0.00 -0.03 -0.04 1.22 1.16 1xbdA1 ARG 302 H -0.01 0.34 0.34 -0.55 8.46 8.59 1xbdA1 ARG 302 HA -0.01 0.24 0.78 -0.75 4.34 4.59 1xbdA1 ARG 302 HB2 -0.02 0.03 0.02 -0.04 1.90 1.89 1xbdA1 ARG 302 HB3 -0.03 -0.07 0.02 -0.04 1.80 1.68 1xbdA1 ARG 302 HG2 -0.01 0.32 -0.29 -0.04 1.67 1.66 1xbdA1 ARG 302 HG3 -0.01 -0.08 -0.17 -0.04 1.67 1.37 1xbdA1 ARG 302 HD2 -0.03 -0.11 -0.05 -0.04 3.22 2.99 1xbdA1 ARG 302 HD3 -0.02 0.12 -0.00 -0.04 3.22 3.27 1xbdA1 THR 303 H -0.02 0.45 0.33 -0.55 8.28 8.49 1xbdA1 THR 303 HA -0.01 0.03 0.94 -0.75 4.39 4.60 1xbdA1 THR 303 HB -0.01 0.05 -0.02 -0.04 4.32 4.30 1xbdA1 THR 303 HG23 0.00 -0.00 -0.12 -0.04 1.22 1.06 1xbdA1 VAL 304 H 0.02 0.25 0.13 -0.55 8.24 8.09 1xbdA1 VAL 304 HA -0.04 0.27 1.02 -0.75 4.13 4.64 1xbdA1 VAL 304 HB 0.06 0.13 0.11 -0.04 2.12 2.38 1xbdA1 VAL 304 HG13 -0.25 -0.01 -0.23 -0.04 0.97 0.44 1xbdA1 VAL 304 HG23 0.01 0.04 -0.25 -0.04 0.95 0.71 1xbdA1 THR 305 H -0.10 0.49 0.32 -0.55 8.28 8.45 1xbdA1 THR 305 HA -0.18 0.23 0.99 -0.75 4.39 4.69 1xbdA1 THR 305 HB -0.16 0.11 0.06 -0.04 4.32 4.29 1xbdA1 THR 305 HG23 -0.06 0.03 -0.14 -0.04 1.22 1.01 1xbdA1 PRO 306 HA -0.38 0.08 0.58 -0.51 4.44 4.21 1xbdA1 PRO 306 HB2 -0.47 -0.11 0.07 -0.04 2.28 1.72 1xbdA1 PRO 306 HB3 -1.08 0.14 0.24 -0.04 2.02 1.27 1xbdA1 PRO 306 HG2 -0.53 -0.03 0.13 -0.04 2.03 1.57 1xbdA1 PRO 306 HG3 -1.33 0.12 0.32 -0.04 2.03 1.10 1xbdA1 PRO 306 HD2 -0.37 0.07 0.30 -0.04 3.68 3.64 1xbdA1 PRO 306 HD3 -0.74 0.34 0.39 -0.04 3.65 3.60 1xbdA1 ASN 307 H -0.15 0.05 0.15 -0.55 8.53 8.03 1xbdA1 ASN 307 HA -0.11 0.27 0.85 -0.75 4.76 5.01 1xbdA1 ASN 307 HB2 -0.04 0.05 0.04 -0.04 2.88 2.89 1xbdA1 ASN 307 HB3 -0.06 0.03 -0.08 -0.04 2.79 2.63 1xbdA1 ASN 307 HD21 -0.01 0.09 -0.31 -0.04 7.03 6.76 1xbdA1 ASN 307 HD22 0.02 -0.04 -0.21 -0.04 7.74 7.46 1xbdA1 GLY 308 H -0.11 -0.14 0.08 -0.55 8.43 7.71 1xbdA1 GLY 308 HA2 -0.07 0.02 0.25 -0.51 4.01 3.70 1xbdA1 GLY 308 HA3 -0.05 0.27 0.93 -0.51 4.01 4.66 1xbdA1 SER 309 H -0.03 -0.01 0.17 -0.55 8.46 8.04 1xbdA1 SER 309 HA 0.03 0.25 0.91 -0.75 4.49 4.93 1xbdA1 SER 309 HB2 0.07 -0.08 0.14 -0.04 3.95 4.03 1xbdA1 SER 309 HB3 0.09 0.04 0.04 -0.04 3.93 4.06 1xbdA1 GLY 310 H 0.09 0.12 0.22 -0.55 8.43 8.31 1xbdA1 GLY 310 HA2 0.11 0.13 0.46 -0.51 4.01 4.21 1xbdA1 GLY 310 HA3 0.15 0.02 0.45 -0.51 4.01 4.12 1xbdA1 ASN 311 H 0.23 0.15 0.20 -0.55 8.53 8.57 1xbdA1 ASN 311 HA 0.81 0.23 0.95 -0.75 4.76 6.01 1xbdA1 ASN 311 HB2 0.21 0.06 0.18 -0.04 2.88 3.29 1xbdA1 ASN 311 HB3 0.46 0.07 0.27 -0.04 2.79 3.55 1xbdA1 ASN 311 HD21 0.16 0.05 -0.03 -0.04 7.03 7.17 1xbdA1 ASN 311 HD22 0.16 -0.05 -0.18 -0.04 7.74 7.62 1xbdA1 THR 312 H 0.31 0.02 0.07 -0.55 8.28 8.13 1xbdA1 THR 312 HA 0.17 0.27 1.15 -0.75 4.39 5.22 1xbdA1 THR 312 HB 0.18 -0.04 0.17 -0.04 4.32 4.59 1xbdA1 THR 312 HG23 0.08 0.02 -0.03 -0.04 1.22 1.24 1xbdA1 PHE 313 H -0.06 0.51 0.23 -0.55 8.34 8.48 1xbdA1 PHE 313 HA 0.24 0.14 0.90 -0.75 4.62 5.14 1xbdA1 PHE 313 HB2 -0.12 0.13 -0.03 -0.04 3.15 3.10 1xbdA1 PHE 313 HB3 0.15 0.12 -0.29 -0.04 3.06 3.00 1xbdA1 PHE 313 HD2 0.02 -0.04 -0.34 -0.04 7.28 6.87 1xbdA1 PHE 313 HE2 -0.38 -0.01 -0.25 -0.04 7.38 6.71 1xbdA1 PHE 313 HZ -0.27 -0.05 -0.22 -0.04 7.32 6.75 1xbdA1 GLY 314 H -1.04 0.27 0.31 -0.55 8.43 7.43 1xbdA1 GLY 314 HA2 -0.18 0.11 1.10 -0.51 4.01 4.53 1xbdA1 GLY 314 HA3 0.18 0.02 0.43 -0.51 4.01 4.13 1xbdA1 VAL 315 H -0.16 0.36 0.34 -0.55 8.24 8.22 1xbdA1 VAL 315 HA -0.54 0.30 0.95 -0.75 4.13 4.09 1xbdA1 VAL 315 HB -0.11 0.01 0.01 -0.04 2.12 1.99 1xbdA1 VAL 315 HG13 -0.09 0.04 -0.27 -0.04 0.97 0.61 1xbdA1 VAL 315 HG23 0.06 -0.02 -0.07 -0.04 0.95 0.89 1xbdA1 THR 316 H -0.14 0.37 0.21 -0.55 8.28 8.18 1xbdA1 THR 316 HA 0.02 0.17 0.97 -0.75 4.39 4.79 1xbdA1 THR 316 HB 0.01 -0.18 0.18 -0.04 4.32 4.29 1xbdA1 THR 316 HG23 -0.01 0.02 -0.16 -0.04 1.22 1.03 1xbdA1 VAL 317 H -0.35 0.36 0.14 -0.55 8.24 7.84 1xbdA1 VAL 317 HA -0.20 0.20 0.59 -0.75 4.13 3.97 1xbdA1 VAL 317 HB -1.64 0.12 0.07 -0.04 2.12 0.63 1xbdA1 VAL 317 HG13 -0.06 -0.02 -0.23 -0.04 0.97 0.63 1xbdA1 VAL 317 HG23 -0.01 -0.02 -0.16 -0.04 0.95 0.73 1xbdA1 MET 318 H -0.12 0.22 0.24 -0.55 8.47 8.26 1xbdA1 MET 318 HA -0.08 0.03 0.98 -0.75 4.52 4.69 1xbdA1 MET 318 HB2 -0.02 -0.01 0.13 -0.04 2.15 2.21 1xbdA1 MET 318 HB3 -0.01 -0.02 0.03 -0.04 2.03 1.99 1xbdA1 MET 318 HG2 -0.06 0.39 0.06 -0.04 2.63 2.98 1xbdA1 MET 318 HG3 -0.03 -0.02 -0.06 -0.04 2.56 2.41 1xbdA1 MET 318 HE3 -0.04 -0.01 -0.08 -0.04 2.10 1.93 1xbdA1 LYS 319 H 0.08 0.34 0.34 -0.55 8.42 8.64 1xbdA1 LYS 319 HA 0.25 0.12 0.19 -0.75 4.32 4.13 1xbdA1 LYS 319 HB2 0.10 -0.01 0.24 -0.04 1.87 2.16 1xbdA1 LYS 319 HB3 0.12 -0.05 0.10 -0.04 1.79 1.92 1xbdA1 LYS 319 HG2 0.24 -0.12 -0.36 -0.04 1.46 1.18 1xbdA1 LYS 319 HG3 0.17 -0.04 -0.34 -0.04 1.46 1.21 1xbdA1 LYS 319 HD2 0.16 0.17 0.13 -0.04 1.69 2.12 1xbdA1 LYS 319 HD3 0.46 -0.05 -0.04 -0.04 1.68 2.01 1xbdA1 LYS 319 HE2 0.25 -0.02 -0.05 -0.04 2.99 3.13 1xbdA1 LYS 319 HE3 0.37 -0.07 -0.27 -0.04 2.99 2.97 1xbdA1 ASN 320 H 0.06 0.16 0.01 -0.55 8.53 8.21 1xbdA1 ASN 320 HA 0.03 -0.02 0.29 -0.75 4.76 4.31 1xbdA1 ASN 320 HB2 0.04 0.30 -0.42 -0.04 2.88 2.76 1xbdA1 ASN 320 HB3 0.03 -0.03 0.16 -0.04 2.79 2.91 1xbdA1 ASN 320 HD21 0.01 0.23 0.01 -0.04 7.03 7.24 1xbdA1 ASN 320 HD22 0.00 -0.06 -0.02 -0.04 7.74 7.62 1xbdA1 GLY 321 H 0.06 0.00 -0.27 -0.55 8.43 7.68 1xbdA1 GLY 321 HA2 0.04 -0.04 0.25 -0.51 4.01 3.75 1xbdA1 GLY 321 HA3 0.03 0.12 0.62 -0.51 4.01 4.28 1xbdA1 SER 322 H 0.08 0.00 -0.28 -0.55 8.46 7.73 1xbdA1 SER 322 HA 0.05 0.07 0.58 -0.75 4.49 4.44 1xbdA1 SER 322 HB2 0.08 0.16 -0.32 -0.04 3.95 3.83 1xbdA1 SER 322 HB3 0.13 0.01 -0.09 -0.04 3.93 3.94 1xbdA1 SER 323 H 0.03 0.09 0.07 -0.55 8.46 8.11 1xbdA1 SER 323 HA -0.01 0.08 0.43 -0.75 4.49 4.23 1xbdA1 SER 323 HB2 -0.13 -0.01 -0.12 -0.04 3.95 3.65 1xbdA1 SER 323 HB3 -0.06 0.03 0.02 -0.04 3.93 3.88 1xbdA1 THR 324 H -0.06 0.01 0.12 -0.55 8.28 7.79 1xbdA1 THR 324 HA -0.14 -0.04 0.38 -0.75 4.39 3.83 1xbdA1 THR 324 HB -0.01 0.05 0.09 -0.04 4.32 4.41 1xbdA1 THR 324 HG23 -0.03 0.03 0.03 -0.04 1.22 1.21 1xbdA1 THR 325 H -0.17 -0.02 0.19 -0.55 8.28 7.73 1xbdA1 THR 325 HA 0.17 0.06 0.35 -0.75 4.39 4.22 1xbdA1 THR 325 HB 0.13 0.09 0.02 -0.04 4.32 4.51 1xbdA1 THR 325 HG23 -0.02 -0.01 -0.02 -0.04 1.22 1.12 1xbdA1 PRO 326 HA 0.10 0.24 0.30 -0.51 4.44 4.57 1xbdA1 PRO 326 HB2 0.03 -0.06 -0.25 -0.04 2.28 1.96 1xbdA1 PRO 326 HB3 0.08 0.04 -0.24 -0.04 2.02 1.85 1xbdA1 PRO 326 HG2 0.21 -0.00 -0.17 -0.04 2.03 2.03 1xbdA1 PRO 326 HG3 0.14 0.04 -0.12 -0.04 2.03 2.05 1xbdA1 PRO 326 HD2 0.39 0.05 0.08 -0.04 3.68 4.16 1xbdA1 PRO 326 HD3 0.40 0.17 0.10 -0.04 3.65 4.27 1xbdA1 ALA 327 H 0.05 0.04 0.09 -0.55 8.40 8.03 1xbdA1 ALA 327 HA 0.12 0.17 0.86 -0.75 4.34 4.74 1xbdA1 ALA 327 HB3 0.04 0.02 0.07 -0.04 1.41 1.49 1xbdA1 ALA 328 H 0.22 0.14 0.08 -0.55 8.40 8.30 1xbdA1 ALA 328 HA -0.08 0.50 0.71 -0.75 4.34 4.70 1xbdA1 ALA 328 HB3 -0.04 -0.02 -0.14 -0.04 1.41 1.16 1xbdA1 THR 329 H -0.01 0.20 0.20 -0.55 8.28 8.12 1xbdA1 THR 329 HA 0.01 0.10 0.80 -0.75 4.39 4.54 1xbdA1 THR 329 HB 0.02 0.03 -0.02 -0.04 4.32 4.31 1xbdA1 THR 329 HG23 0.01 0.08 -0.22 -0.04 1.22 1.05 1xbdA1 CYS 330 H -0.00 0.15 0.01 -0.55 8.50 8.12 1xbdA1 CYS 330 HA 0.06 0.10 0.47 -0.75 4.58 4.46 1xbdA1 CYS 330 HB2 0.04 -0.01 -0.14 -0.04 2.97 2.82 1xbdA1 CYS 330 HB3 -0.08 0.04 -0.20 -0.04 2.97 2.69 1xbdA1 ALA 331 H 0.17 0.05 0.22 -0.55 8.40 8.29 1xbdA1 ALA 331 HA 0.07 0.10 0.81 -0.75 4.34 4.56 1xbdA1 ALA 331 HB3 0.05 0.05 0.01 -0.04 1.41 1.49 1xbdA1 GLY 332 H 0.06 0.07 0.16 -0.55 8.43 8.17 1xbdA1 GLY 332 HA2 0.03 0.01 0.30 -0.51 4.01 3.84 1xbdA1 GLY 332 HA3 0.05 0.25 0.96 -0.51 4.01 4.76 1xbdA1 SER 333 H 0.05 0.02 0.08 -0.55 8.46 8.06 1xbdA1 SER 333 HA 0.05 0.30 0.69 -0.75 4.49 4.78 1xbdA1 SER 333 HB2 0.06 0.05 -0.03 -0.04 3.95 3.99 1xbdA1 SER 333 HB3 0.10 0.05 -0.28 -0.04 3.93 3.77