============================================================================= 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 13.826 -3.260 8.529 -99.200 -91.000 TRP6 13 1.020 11.984 -1.732 8.411 -99.200 -91.000 PHE 17 1.000 7.573 -5.041 0.595 -99.200 -91.000 TYR 21 0.840 1.451 1.489 -2.516 -99.200 -91.000 TRP 29 1.040 -6.917 9.152 -2.810 -99.200 -91.000 TRP6 29 1.020 -6.473 7.157 -1.558 -99.200 -91.000 TRP 45 1.040 1.263 5.685 7.651 -99.200 -91.000 TRP6 45 1.020 2.784 3.858 7.957 -99.200 -91.000 PHE 67 1.000 -2.604 4.534 0.780 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xbdA4 THR 247 HA 0.01 -0.02 0.22 -0.75 4.39 3.84 1xbdA4 THR 247 HB 0.01 0.05 -0.03 -0.04 4.32 4.31 1xbdA4 THR 247 HG23 0.00 -0.01 0.02 -0.04 1.22 1.20 1xbdA4 GLY 248 H 0.02 0.19 0.03 -0.55 8.43 8.11 1xbdA4 GLY 248 HA2 0.03 -0.03 0.39 -0.51 4.01 3.88 1xbdA4 GLY 248 HA3 0.03 0.09 0.73 -0.51 4.01 4.35 1xbdA4 CYS 249 H 0.03 0.40 0.06 -0.55 8.50 8.44 1xbdA4 CYS 249 HA 0.03 0.24 0.81 -0.75 4.58 4.91 1xbdA4 CYS 249 HB2 0.05 -0.02 -0.02 -0.04 2.97 2.94 1xbdA4 CYS 249 HB3 0.09 0.03 -0.24 -0.04 2.97 2.81 1xbdA4 SER 250 H -0.03 0.24 0.22 -0.55 8.46 8.35 1xbdA4 SER 250 HA -0.03 0.12 0.70 -0.75 4.49 4.53 1xbdA4 SER 250 HB2 -0.03 0.00 0.19 -0.04 3.95 4.07 1xbdA4 SER 250 HB3 -0.02 0.07 -0.23 -0.04 3.93 3.71 1xbdA4 VAL 251 H -0.05 0.20 0.23 -0.55 8.24 8.07 1xbdA4 VAL 251 HA -0.16 0.42 1.09 -0.75 4.13 4.72 1xbdA4 VAL 251 HB -0.01 0.03 -0.14 -0.04 2.12 1.96 1xbdA4 VAL 251 HG13 -0.10 0.08 -0.06 -0.04 0.97 0.85 1xbdA4 VAL 251 HG23 -0.09 -0.01 -0.40 -0.04 0.95 0.41 1xbdA4 THR 252 H -0.11 0.20 0.28 -0.55 8.28 8.10 1xbdA4 THR 252 HA -0.09 0.07 0.70 -0.75 4.39 4.30 1xbdA4 THR 252 HB -0.11 0.02 -0.03 -0.04 4.32 4.15 1xbdA4 THR 252 HG23 -0.07 0.05 0.06 -0.04 1.22 1.23 1xbdA4 ALA 253 H -0.19 0.16 0.18 -0.55 8.40 8.00 1xbdA4 ALA 253 HA -0.60 0.51 0.90 -0.75 4.34 4.39 1xbdA4 ALA 253 HB3 -1.12 -0.01 -0.05 -0.04 1.41 0.19 1xbdA4 THR 254 H -0.32 0.05 0.19 -0.55 8.28 7.66 1xbdA4 THR 254 HA -0.15 0.10 0.73 -0.75 4.39 4.32 1xbdA4 THR 254 HB -0.11 -0.01 -0.00 -0.04 4.32 4.15 1xbdA4 THR 254 HG23 -0.07 -0.01 -0.09 -0.04 1.22 1.00 1xbdA4 ARG 255 H -0.11 0.14 0.13 -0.55 8.46 8.07 1xbdA4 ARG 255 HA -0.02 0.20 0.63 -0.75 4.34 4.39 1xbdA4 ARG 255 HB2 -0.11 -0.01 0.12 -0.04 1.90 1.86 1xbdA4 ARG 255 HB3 -0.08 0.01 -0.07 -0.04 1.80 1.62 1xbdA4 ARG 255 HG2 -0.09 -0.01 0.01 -0.04 1.67 1.53 1xbdA4 ARG 255 HG3 -0.18 -0.02 0.04 -0.04 1.67 1.46 1xbdA4 ARG 255 HD2 0.01 0.06 0.01 -0.04 3.22 3.26 1xbdA4 ARG 255 HD3 -0.64 -0.01 -0.03 -0.04 3.22 2.49 1xbdA4 ALA 256 H -0.01 0.14 0.08 -0.55 8.40 8.06 1xbdA4 ALA 256 HA -0.06 0.22 0.84 -0.75 4.34 4.59 1xbdA4 ALA 256 HB3 0.01 0.00 0.03 -0.04 1.41 1.41 1xbdA4 GLU 257 H -0.16 0.05 0.19 -0.55 8.60 8.13 1xbdA4 GLU 257 HA -0.40 0.22 0.92 -0.75 4.29 4.28 1xbdA4 GLU 257 HB2 -0.92 -0.07 0.13 -0.04 2.09 1.19 1xbdA4 GLU 257 HB3 -1.44 0.06 -0.00 -0.04 1.99 0.56 1xbdA4 GLU 257 HG2 -0.13 -0.06 -0.25 -0.04 2.34 1.86 1xbdA4 GLU 257 HG3 0.04 0.00 -0.02 -0.04 2.34 2.32 1xbdA4 GLU 258 H -0.52 0.21 0.17 -0.55 8.60 7.91 1xbdA4 GLU 258 HA -0.21 0.12 1.03 -0.75 4.29 4.48 1xbdA4 GLU 258 HB2 -0.19 -0.01 0.13 -0.04 2.09 1.98 1xbdA4 GLU 258 HB3 -0.09 0.05 -0.01 -0.04 1.99 1.89 1xbdA4 GLU 258 HG2 -0.10 0.02 -0.13 -0.04 2.34 2.08 1xbdA4 GLU 258 HG3 -0.13 0.03 -0.13 -0.04 2.34 2.07 1xbdA4 TRP 259 H 0.14 0.33 0.28 -0.55 7.97 8.17 1xbdA4 TRP 259 HA 0.04 0.23 0.95 -0.75 4.62 5.09 1xbdA4 TRP 259 HB2 0.05 0.29 0.23 -0.04 3.23 3.75 1xbdA4 TRP 259 HB3 0.03 -0.15 0.20 -0.04 3.23 3.27 1xbdA4 TRP 259 HD1 0.03 -0.00 0.07 -0.04 7.22 7.27 1xbdA4 TRP 259 HE1 0.02 0.01 -0.03 -0.04 10.20 10.16 1xbdA4 TRP 259 HE3 0.05 0.19 -0.09 -0.04 7.59 7.70 1xbdA4 TRP 259 HZ2 0.03 0.02 -0.04 -0.04 7.44 7.41 1xbdA4 TRP 259 HZ3 0.08 -0.04 -0.07 -0.04 7.13 7.06 1xbdA4 TRP 259 HH2 0.06 -0.00 -0.03 -0.04 7.19 7.17 1xbdA4 SER 260 H 0.28 0.19 0.17 -0.55 8.46 8.56 1xbdA4 SER 260 HA 0.13 0.19 0.63 -0.75 4.49 4.68 1xbdA4 SER 260 HB2 0.11 -0.01 0.10 -0.04 3.95 4.11 1xbdA4 SER 260 HB3 0.08 0.03 0.16 -0.04 3.93 4.16 1xbdA4 ASP 261 H 0.23 -0.07 -0.29 -0.55 8.40 7.73 1xbdA4 ASP 261 HA 0.07 0.21 0.95 -0.75 4.63 5.11 1xbdA4 ASP 261 HB2 0.01 0.03 0.02 -0.04 2.71 2.72 1xbdA4 ASP 261 HB3 0.03 0.04 -0.01 -0.04 2.70 2.72 1xbdA4 ARG 262 H 0.26 0.00 0.04 -0.55 8.46 8.21 1xbdA4 ARG 262 HA 0.03 0.03 0.53 -0.75 4.34 4.18 1xbdA4 ARG 262 HB2 -0.10 0.35 -0.03 -0.04 1.90 2.09 1xbdA4 ARG 262 HB3 -0.01 0.09 -0.07 -0.04 1.80 1.76 1xbdA4 ARG 262 HG2 0.14 -0.20 -0.14 -0.04 1.67 1.43 1xbdA4 ARG 262 HG3 0.18 0.02 -0.32 -0.04 1.67 1.50 1xbdA4 ARG 262 HD2 -0.03 0.05 -0.19 -0.04 3.22 3.02 1xbdA4 ARG 262 HD3 -0.04 -0.01 -0.20 -0.04 3.22 2.93 1xbdA4 PHE 263 H -0.61 0.58 0.27 -0.55 8.34 8.02 1xbdA4 PHE 263 HA 0.14 0.13 1.13 -0.75 4.62 5.26 1xbdA4 PHE 263 HB2 -0.01 0.06 0.11 -0.04 3.15 3.27 1xbdA4 PHE 263 HB3 0.03 -0.03 0.02 -0.04 3.06 3.04 1xbdA4 PHE 263 HD2 0.05 0.05 -0.27 -0.04 7.28 7.06 1xbdA4 PHE 263 HE2 0.05 0.09 -0.22 -0.04 7.38 7.25 1xbdA4 PHE 263 HZ 0.05 0.06 -0.29 -0.04 7.32 7.10 1xbdA4 ASN 264 H 0.17 0.36 0.33 -0.55 8.53 8.84 1xbdA4 ASN 264 HA 0.21 0.15 0.79 -0.75 4.76 5.15 1xbdA4 ASN 264 HB2 0.15 -0.11 0.27 -0.04 2.88 3.14 1xbdA4 ASN 264 HB3 0.26 0.05 0.09 -0.04 2.79 3.15 1xbdA4 ASN 264 HD21 0.40 -0.01 0.01 -0.04 7.03 7.38 1xbdA4 ASN 264 HD22 0.48 0.01 -0.04 -0.04 7.74 8.16 1xbdA4 VAL 265 H 0.14 0.31 0.38 -0.55 8.24 8.53 1xbdA4 VAL 265 HA 0.04 0.19 0.83 -0.75 4.13 4.43 1xbdA4 VAL 265 HB 0.22 -0.06 0.04 -0.04 2.12 2.28 1xbdA4 VAL 265 HG13 -0.20 -0.00 -0.07 -0.04 0.97 0.66 1xbdA4 VAL 265 HG23 0.40 0.10 -0.27 -0.04 0.95 1.13 1xbdA4 THR 266 H -0.22 0.08 0.14 -0.55 8.28 7.73 1xbdA4 THR 266 HA -0.07 0.18 0.99 -0.75 4.39 4.75 1xbdA4 THR 266 HB -0.11 -0.04 0.24 -0.04 4.32 4.37 1xbdA4 THR 266 HG23 0.00 0.02 -0.10 -0.04 1.22 1.10 1xbdA4 TYR 267 H -0.27 0.34 0.18 -0.55 8.29 7.99 1xbdA4 TYR 267 HA -0.31 0.22 0.75 -0.75 4.56 4.47 1xbdA4 TYR 267 HB2 -1.30 0.11 0.06 -0.04 3.06 1.89 1xbdA4 TYR 267 HB3 -0.66 -0.03 -0.07 -0.04 2.98 2.19 1xbdA4 TYR 267 HD2 -0.16 -0.02 -0.15 -0.04 7.15 6.78 1xbdA4 TYR 267 HE2 -0.01 -0.03 -0.16 -0.04 6.85 6.61 1xbdA4 SER 268 H -0.22 0.12 0.33 -0.55 8.46 8.15 1xbdA4 SER 268 HA -0.22 0.28 0.82 -0.75 4.49 4.61 1xbdA4 SER 268 HB2 -0.05 -0.04 0.04 -0.04 3.95 3.86 1xbdA4 SER 268 HB3 -0.12 0.05 -0.33 -0.04 3.93 3.48 1xbdA4 VAL 269 H -0.15 0.40 0.27 -0.55 8.24 8.20 1xbdA4 VAL 269 HA -0.19 0.22 1.01 -0.75 4.13 4.41 1xbdA4 VAL 269 HB -0.93 -0.01 0.11 -0.04 2.12 1.25 1xbdA4 VAL 269 HG13 -0.14 -0.03 -0.03 -0.04 0.97 0.73 1xbdA4 VAL 269 HG23 -0.69 -0.01 -0.16 -0.04 0.95 0.04 1xbdA4 SER 270 H -0.06 0.24 0.16 -0.55 8.46 8.26 1xbdA4 SER 270 HA 0.03 0.13 0.98 -0.75 4.49 4.88 1xbdA4 SER 270 HB2 -0.01 0.01 -0.07 -0.04 3.95 3.83 1xbdA4 SER 270 HB3 -0.01 0.03 0.04 -0.04 3.93 3.96 1xbdA4 GLY 271 H 0.06 0.13 0.14 -0.55 8.43 8.22 1xbdA4 GLY 271 HA2 0.05 0.00 0.35 -0.51 4.01 3.90 1xbdA4 GLY 271 HA3 0.05 0.29 0.92 -0.51 4.01 4.77 1xbdA4 SER 272 H 0.14 0.19 -0.06 -0.55 8.46 8.19 1xbdA4 SER 272 HA 0.11 0.02 0.31 -0.75 4.49 4.18 1xbdA4 SER 272 HB2 0.12 0.15 -0.62 -0.04 3.95 3.56 1xbdA4 SER 272 HB3 0.16 -0.05 -0.23 -0.04 3.93 3.77 1xbdA4 SER 273 H 0.09 0.11 0.12 -0.55 8.46 8.24 1xbdA4 SER 273 HA 0.40 0.24 0.84 -0.75 4.49 5.22 1xbdA4 SER 273 HB2 0.01 0.01 -0.02 -0.04 3.95 3.91 1xbdA4 SER 273 HB3 0.10 0.01 -0.04 -0.04 3.93 3.96 1xbdA4 ALA 274 H -0.01 -0.02 0.01 -0.55 8.40 7.83 1xbdA4 ALA 274 HA -0.33 0.11 0.56 -0.75 4.34 3.92 1xbdA4 ALA 274 HB3 -0.06 0.01 0.15 -0.04 1.41 1.46 1xbdA4 TRP 275 H -1.09 0.50 0.14 -0.55 7.97 6.97 1xbdA4 TRP 275 HA 0.01 0.18 0.77 -0.75 4.62 4.82 1xbdA4 TRP 275 HB2 0.03 -0.06 -0.17 -0.04 3.23 2.99 1xbdA4 TRP 275 HB3 0.03 0.02 -0.34 -0.04 3.23 2.91 1xbdA4 TRP 275 HD1 0.05 0.17 -0.38 -0.04 7.22 7.02 1xbdA4 TRP 275 HE1 0.09 -0.08 0.23 -0.04 10.20 10.41 1xbdA4 TRP 275 HE3 0.00 -0.07 -0.76 -0.04 7.59 6.72 1xbdA4 TRP 275 HZ2 0.23 0.04 0.06 -0.04 7.44 7.73 1xbdA4 TRP 275 HZ3 -0.20 0.04 -0.10 -0.04 7.13 6.84 1xbdA4 TRP 275 HH2 -0.60 0.01 -0.13 -0.04 7.19 6.44 1xbdA4 THR 276 H 0.30 0.16 0.07 -0.55 8.28 8.27 1xbdA4 THR 276 HA 0.20 0.24 1.05 -0.75 4.39 5.12 1xbdA4 THR 276 HB 0.10 -0.04 0.30 -0.04 4.32 4.63 1xbdA4 THR 276 HG23 0.04 0.03 0.01 -0.04 1.22 1.25 1xbdA4 VAL 277 H 0.71 0.27 0.08 -0.55 8.24 8.75 1xbdA4 VAL 277 HA 0.08 0.13 0.48 -0.75 4.13 4.07 1xbdA4 VAL 277 HB 0.26 0.05 0.02 -0.04 2.12 2.40 1xbdA4 VAL 277 HG13 0.05 -0.04 -0.25 -0.04 0.97 0.69 1xbdA4 VAL 277 HG23 -0.69 -0.03 -0.21 -0.04 0.95 -0.02 1xbdA4 ASN 278 H 0.02 0.28 0.34 -0.55 8.53 8.63 1xbdA4 ASN 278 HA 0.00 0.08 0.92 -0.75 4.76 5.01 1xbdA4 ASN 278 HB2 0.01 -0.04 0.11 -0.04 2.88 2.92 1xbdA4 ASN 278 HB3 0.00 -0.02 -0.03 -0.04 2.79 2.71 1xbdA4 ASN 278 HD21 0.02 -0.04 -0.05 -0.04 7.03 6.91 1xbdA4 ASN 278 HD22 0.03 -0.02 -0.05 -0.04 7.74 7.66 1xbdA4 LEU 279 H -0.04 0.44 0.11 -0.55 8.37 8.34 1xbdA4 LEU 279 HA -0.08 0.45 0.96 -0.75 4.35 4.93 1xbdA4 LEU 279 HB2 -0.08 0.36 0.14 -0.04 1.64 2.02 1xbdA4 LEU 279 HB3 -0.10 -0.13 -0.13 -0.04 1.64 1.24 1xbdA4 LEU 279 HG -0.16 -0.04 -0.48 -0.04 1.64 0.92 1xbdA4 LEU 279 HD13 -0.24 -0.01 -0.20 -0.04 0.93 0.43 1xbdA4 LEU 279 HD23 -0.69 -0.03 -0.34 -0.04 0.89 -0.21 1xbdA4 ALA 280 H -0.00 0.28 0.10 -0.55 8.40 8.23 1xbdA4 ALA 280 HA 0.00 0.12 0.87 -0.75 4.34 4.58 1xbdA4 ALA 280 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 1xbdA4 LEU 281 H 0.01 0.18 -0.27 -0.55 8.37 7.74 1xbdA4 LEU 281 HA 0.07 -0.05 0.29 -0.75 4.35 3.90 1xbdA4 LEU 281 HB2 0.02 0.02 -0.12 -0.04 1.64 1.52 1xbdA4 LEU 281 HB3 0.04 0.13 -0.17 -0.04 1.64 1.60 1xbdA4 LEU 281 HG 0.02 -0.01 -0.23 -0.04 1.64 1.38 1xbdA4 LEU 281 HD13 0.11 -0.02 -0.10 -0.04 0.93 0.89 1xbdA4 LEU 281 HD23 0.02 -0.03 -0.24 -0.04 0.89 0.60 1xbdA4 ASN 282 H 0.07 0.06 0.09 -0.55 8.53 8.21 1xbdA4 ASN 282 HA 0.03 0.19 0.71 -0.75 4.76 4.93 1xbdA4 ASN 282 HB2 0.05 -0.02 -0.01 -0.04 2.88 2.87 1xbdA4 ASN 282 HB3 0.03 -0.06 0.13 -0.04 2.79 2.85 1xbdA4 ASN 282 HD21 0.07 0.02 -0.02 -0.04 7.03 7.05 1xbdA4 ASN 282 HD22 0.05 0.12 -0.10 -0.04 7.74 7.77 1xbdA4 GLY 283 H 0.03 0.06 0.13 -0.55 8.43 8.10 1xbdA4 GLY 283 HA2 0.02 -0.00 0.33 -0.51 4.01 3.86 1xbdA4 GLY 283 HA3 0.03 0.08 0.31 -0.51 4.01 3.93 1xbdA4 SER 284 H 0.03 0.17 0.08 -0.55 8.46 8.19 1xbdA4 SER 284 HA 0.02 0.16 0.76 -0.75 4.49 4.67 1xbdA4 SER 284 HB2 0.01 -0.01 0.21 -0.04 3.95 4.13 1xbdA4 SER 284 HB3 0.01 -0.05 0.07 -0.04 3.93 3.92 1xbdA4 GLN 285 H 0.03 0.46 -0.50 -0.55 8.47 7.91 1xbdA4 GLN 285 HA 0.02 0.12 0.37 -0.75 4.36 4.11 1xbdA4 GLN 285 HB2 0.05 -0.07 -0.06 -0.04 2.15 2.03 1xbdA4 GLN 285 HB3 0.03 -0.13 0.04 -0.04 2.02 1.91 1xbdA4 GLN 285 HG2 0.08 0.31 0.00 -0.04 2.40 2.75 1xbdA4 GLN 285 HG3 0.07 0.24 -0.08 -0.04 2.39 2.58 1xbdA4 GLN 285 HE21 0.26 0.25 -0.13 -0.04 6.97 7.31 1xbdA4 GLN 285 HE22 0.54 -0.01 -0.26 -0.04 7.69 7.93 1xbdA4 THR 286 H -0.02 0.09 0.23 -0.55 8.28 8.03 1xbdA4 THR 286 HA -0.01 0.13 0.67 -0.75 4.39 4.43 1xbdA4 THR 286 HB -0.01 0.02 0.04 -0.04 4.32 4.34 1xbdA4 THR 286 HG23 -0.00 0.08 -0.30 -0.04 1.22 0.96 1xbdA4 ILE 287 H -0.02 0.17 0.12 -0.55 8.25 7.98 1xbdA4 ILE 287 HA -0.04 0.35 0.78 -0.75 4.18 4.51 1xbdA4 ILE 287 HB -0.02 0.04 0.09 -0.04 1.89 1.95 1xbdA4 ILE 287 HG12 -0.02 -0.00 -0.06 -0.04 1.49 1.37 1xbdA4 ILE 287 HG13 -0.03 0.05 -0.08 -0.04 1.21 1.11 1xbdA4 ILE 287 HG23 -0.03 -0.07 0.01 -0.04 0.93 0.79 1xbdA4 ILE 287 HD13 -0.02 -0.02 -0.33 -0.04 0.88 0.46 1xbdA4 GLN 288 H -0.02 0.35 0.40 -0.55 8.47 8.66 1xbdA4 GLN 288 HA 0.00 0.21 0.90 -0.75 4.36 4.72 1xbdA4 GLN 288 HB2 -0.01 0.05 0.07 -0.04 2.15 2.22 1xbdA4 GLN 288 HB3 0.01 -0.04 -0.02 -0.04 2.02 1.93 1xbdA4 GLN 288 HG2 -0.01 -0.04 -0.01 -0.04 2.40 2.29 1xbdA4 GLN 288 HG3 -0.00 0.03 0.07 -0.04 2.39 2.45 1xbdA4 GLN 288 HE21 -0.01 -0.03 -0.04 -0.04 6.97 6.85 1xbdA4 GLN 288 HE22 -0.01 0.00 -0.09 -0.04 7.69 7.54 1xbdA4 ALA 289 H 0.02 -0.03 0.28 -0.55 8.40 8.12 1xbdA4 ALA 289 HA 0.10 0.23 0.79 -0.75 4.34 4.71 1xbdA4 ALA 289 HB3 0.26 0.00 -0.03 -0.04 1.41 1.60 1xbdA4 SER 290 H 0.19 0.23 0.14 -0.55 8.46 8.48 1xbdA4 SER 290 HA -0.41 0.38 0.68 -0.75 4.49 4.39 1xbdA4 SER 290 HB2 -0.06 0.13 -0.05 -0.04 3.95 3.93 1xbdA4 SER 290 HB3 -0.08 0.06 0.06 -0.04 3.93 3.93 1xbdA4 TRP 291 H -0.70 0.38 0.32 -0.55 7.97 7.42 1xbdA4 TRP 291 HA 0.08 0.18 0.87 -0.75 4.62 5.00 1xbdA4 TRP 291 HB2 0.08 -0.00 0.11 -0.04 3.23 3.38 1xbdA4 TRP 291 HB3 0.07 0.06 -0.07 -0.04 3.23 3.25 1xbdA4 TRP 291 HD1 0.12 0.12 -0.18 -0.04 7.22 7.24 1xbdA4 TRP 291 HE1 0.07 0.09 -0.05 -0.04 10.20 10.28 1xbdA4 TRP 291 HE3 0.07 -0.00 -0.23 -0.04 7.59 7.38 1xbdA4 TRP 291 HZ2 0.07 0.06 -0.01 -0.04 7.44 7.52 1xbdA4 TRP 291 HZ3 0.07 -0.02 -0.18 -0.04 7.13 6.96 1xbdA4 TRP 291 HH2 0.10 -0.01 -0.10 -0.04 7.19 7.14 1xbdA4 ASN 292 H 0.29 0.18 0.18 -0.55 8.53 8.63 1xbdA4 ASN 292 HA 0.23 -0.07 0.35 -0.75 4.76 4.52 1xbdA4 ASN 292 HB2 0.56 -0.06 -0.36 -0.04 2.88 2.98 1xbdA4 ASN 292 HB3 0.42 -0.04 -0.21 -0.04 2.79 2.92 1xbdA4 ASN 292 HD21 0.27 -0.04 0.04 -0.04 7.03 7.26 1xbdA4 ASN 292 HD22 0.19 -0.03 0.05 -0.04 7.74 7.90 1xbdA4 ALA 293 H 0.10 0.10 -0.53 -0.55 8.40 7.53 1xbdA4 ALA 293 HA -0.08 -0.03 0.31 -0.75 4.34 3.78 1xbdA4 ALA 293 HB3 -0.33 0.08 -0.15 -0.04 1.41 0.97 1xbdA4 ASN 294 H -0.19 0.55 0.23 -0.55 8.53 8.57 1xbdA4 ASN 294 HA -0.07 0.18 0.87 -0.75 4.76 4.99 1xbdA4 ASN 294 HB2 -0.09 0.02 0.02 -0.04 2.88 2.79 1xbdA4 ASN 294 HB3 -0.06 -0.02 0.04 -0.04 2.79 2.71 1xbdA4 ASN 294 HD21 -0.10 0.18 -0.12 -0.04 7.03 6.95 1xbdA4 ASN 294 HD22 -0.06 -0.05 -0.19 -0.04 7.74 7.39 1xbdA4 VAL 295 H -0.06 0.19 0.08 -0.55 8.24 7.90 1xbdA4 VAL 295 HA -0.09 0.25 0.98 -0.75 4.13 4.52 1xbdA4 VAL 295 HB -0.05 -0.07 0.08 -0.04 2.12 2.04 1xbdA4 VAL 295 HG13 -0.05 0.07 -0.10 -0.04 0.97 0.85 1xbdA4 VAL 295 HG23 -0.09 0.06 -0.31 -0.04 0.95 0.56 1xbdA4 THR 296 H -0.05 0.33 -0.01 -0.55 8.28 8.00 1xbdA4 THR 296 HA -0.03 0.23 0.84 -0.75 4.39 4.67 1xbdA4 THR 296 HB -0.03 -0.06 0.14 -0.04 4.32 4.33 1xbdA4 THR 296 HG23 -0.04 0.05 -0.36 -0.04 1.22 0.83 1xbdA4 GLY 297 H -0.02 0.08 0.12 -0.55 8.43 8.07 1xbdA4 GLY 297 HA2 -0.01 0.00 0.35 -0.51 4.01 3.84 1xbdA4 GLY 297 HA3 -0.02 0.03 0.75 -0.51 4.01 4.27 1xbdA4 SER 298 H -0.01 0.22 0.16 -0.55 8.46 8.29 1xbdA4 SER 298 HA -0.01 0.24 0.48 -0.75 4.49 4.46 1xbdA4 SER 298 HB2 -0.00 -0.08 0.11 -0.04 3.95 3.93 1xbdA4 SER 298 HB3 -0.01 0.14 0.11 -0.04 3.93 4.13 1xbdA4 GLY 299 H -0.00 0.14 0.16 -0.55 8.43 8.18 1xbdA4 GLY 299 HA2 0.00 0.02 0.37 -0.51 4.01 3.88 1xbdA4 GLY 299 HA3 -0.00 0.14 0.64 -0.51 4.01 4.28 1xbdA4 SER 300 H 0.00 0.06 0.11 -0.55 8.46 8.09 1xbdA4 SER 300 HA 0.01 0.10 0.29 -0.75 4.49 4.13 1xbdA4 SER 300 HB2 0.01 -0.12 -0.39 -0.04 3.95 3.41 1xbdA4 SER 300 HB3 0.01 0.06 0.21 -0.04 3.93 4.16 1xbdA4 THR 301 H 0.00 -0.03 -0.59 -0.55 8.28 7.11 1xbdA4 THR 301 HA 0.00 0.13 0.66 -0.75 4.39 4.43 1xbdA4 THR 301 HB -0.00 -0.13 -0.03 -0.04 4.32 4.11 1xbdA4 THR 301 HG23 0.00 0.03 -0.03 -0.04 1.22 1.18 1xbdA4 ARG 302 H -0.01 0.29 0.11 -0.55 8.46 8.30 1xbdA4 ARG 302 HA -0.02 0.15 0.56 -0.75 4.34 4.28 1xbdA4 ARG 302 HB2 -0.02 -0.07 -0.09 -0.04 1.90 1.68 1xbdA4 ARG 302 HB3 -0.03 -0.02 0.08 -0.04 1.80 1.79 1xbdA4 ARG 302 HG2 -0.01 0.32 0.10 -0.04 1.67 2.04 1xbdA4 ARG 302 HG3 -0.01 -0.11 -0.23 -0.04 1.67 1.28 1xbdA4 ARG 302 HD2 -0.01 -0.10 -0.07 -0.04 3.22 2.99 1xbdA4 ARG 302 HD3 -0.03 -0.05 -0.08 -0.04 3.22 3.02 1xbdA4 THR 303 H -0.02 0.10 0.21 -0.55 8.28 8.01 1xbdA4 THR 303 HA -0.01 -0.03 0.54 -0.75 4.39 4.13 1xbdA4 THR 303 HB -0.02 -0.05 -0.11 -0.04 4.32 4.09 1xbdA4 THR 303 HG23 -0.01 0.02 0.01 -0.04 1.22 1.20 1xbdA4 VAL 304 H -0.01 0.26 0.24 -0.55 8.24 8.18 1xbdA4 VAL 304 HA -0.10 0.04 0.76 -0.75 4.13 4.09 1xbdA4 VAL 304 HB -0.03 0.14 0.03 -0.04 2.12 2.22 1xbdA4 VAL 304 HG13 -0.42 -0.00 -0.08 -0.04 0.97 0.42 1xbdA4 VAL 304 HG23 -0.09 -0.01 -0.16 -0.04 0.95 0.65 1xbdA4 THR 305 H -0.13 0.25 0.17 -0.55 8.28 8.02 1xbdA4 THR 305 HA -0.18 0.22 1.05 -0.75 4.39 4.74 1xbdA4 THR 305 HB -0.15 0.04 0.11 -0.04 4.32 4.28 1xbdA4 THR 305 HG23 -0.06 0.01 -0.25 -0.04 1.22 0.88 1xbdA4 PRO 306 HA -0.35 0.11 0.56 -0.51 4.44 4.25 1xbdA4 PRO 306 HB2 -0.46 -0.26 0.21 -0.04 2.28 1.72 1xbdA4 PRO 306 HB3 -1.06 0.16 0.27 -0.04 2.02 1.35 1xbdA4 PRO 306 HG2 -0.53 -0.06 0.10 -0.04 2.03 1.50 1xbdA4 PRO 306 HG3 -1.40 0.12 0.34 -0.04 2.03 1.04 1xbdA4 PRO 306 HD2 -0.37 0.05 0.27 -0.04 3.68 3.59 1xbdA4 PRO 306 HD3 -0.74 0.34 0.43 -0.04 3.65 3.63 1xbdA4 ASN 307 H -0.17 0.02 0.17 -0.55 8.53 8.00 1xbdA4 ASN 307 HA -0.11 0.20 0.59 -0.75 4.76 4.69 1xbdA4 ASN 307 HB2 -0.05 0.03 0.10 -0.04 2.88 2.92 1xbdA4 ASN 307 HB3 -0.08 0.07 -0.27 -0.04 2.79 2.47 1xbdA4 ASN 307 HD21 0.02 -0.06 -0.20 -0.04 7.03 6.75 1xbdA4 ASN 307 HD22 -0.05 -0.01 -0.25 -0.04 7.74 7.40 1xbdA4 GLY 308 H -0.14 0.00 0.11 -0.55 8.43 7.85 1xbdA4 GLY 308 HA2 -0.07 0.00 0.29 -0.51 4.01 3.73 1xbdA4 GLY 308 HA3 -0.05 0.16 0.58 -0.51 4.01 4.20 1xbdA4 SER 309 H -0.02 -0.01 -0.00 -0.55 8.46 7.88 1xbdA4 SER 309 HA 0.03 0.24 0.86 -0.75 4.49 4.86 1xbdA4 SER 309 HB2 0.03 0.12 -0.11 -0.04 3.95 3.95 1xbdA4 SER 309 HB3 0.05 -0.09 0.04 -0.04 3.93 3.89 1xbdA4 GLY 310 H 0.11 0.16 0.21 -0.55 8.43 8.36 1xbdA4 GLY 310 HA2 0.13 0.24 0.95 -0.51 4.01 4.82 1xbdA4 GLY 310 HA3 0.17 0.03 0.39 -0.51 4.01 4.09 1xbdA4 ASN 311 H 0.21 0.14 0.22 -0.55 8.53 8.56 1xbdA4 ASN 311 HA 0.70 0.23 0.96 -0.75 4.76 5.90 1xbdA4 ASN 311 HB2 0.22 0.02 0.13 -0.04 2.88 3.21 1xbdA4 ASN 311 HB3 0.51 0.13 0.27 -0.04 2.79 3.66 1xbdA4 ASN 311 HD21 0.14 -0.02 -0.06 -0.04 7.03 7.04 1xbdA4 ASN 311 HD22 0.15 0.05 0.02 -0.04 7.74 7.92 1xbdA4 THR 312 H 0.26 -0.03 0.02 -0.55 8.28 7.98 1xbdA4 THR 312 HA 0.03 0.28 1.16 -0.75 4.39 5.11 1xbdA4 THR 312 HB 0.15 -0.07 0.18 -0.04 4.32 4.54 1xbdA4 THR 312 HG23 0.03 0.06 -0.12 -0.04 1.22 1.15 1xbdA4 PHE 313 H -0.35 0.39 0.16 -0.55 8.34 7.98 1xbdA4 PHE 313 HA 0.05 0.18 1.02 -0.75 4.62 5.12 1xbdA4 PHE 313 HB2 -0.13 0.06 -0.10 -0.04 3.15 2.94 1xbdA4 PHE 313 HB3 0.13 0.04 -0.60 -0.04 3.06 2.58 1xbdA4 PHE 313 HD2 0.10 0.03 -0.33 -0.04 7.28 7.04 1xbdA4 PHE 313 HE2 -0.42 -0.01 -0.20 -0.04 7.38 6.71 1xbdA4 PHE 313 HZ -0.21 -0.05 -0.19 -0.04 7.32 6.83 1xbdA4 GLY 314 H -1.47 0.18 0.29 -0.55 8.43 6.88 1xbdA4 GLY 314 HA2 -0.30 0.16 1.05 -0.51 4.01 4.40 1xbdA4 GLY 314 HA3 -0.78 -0.00 0.39 -0.51 4.01 3.11 1xbdA4 VAL 315 H -0.19 0.34 0.29 -0.55 8.24 8.14 1xbdA4 VAL 315 HA -0.30 0.36 0.87 -0.75 4.13 4.32 1xbdA4 VAL 315 HB -0.04 0.03 0.00 -0.04 2.12 2.07 1xbdA4 VAL 315 HG13 0.04 0.02 -0.39 -0.04 0.97 0.60 1xbdA4 VAL 315 HG23 0.13 -0.02 -0.08 -0.04 0.95 0.94 1xbdA4 THR 316 H -0.05 0.36 0.26 -0.55 8.28 8.30 1xbdA4 THR 316 HA 0.02 0.20 0.94 -0.75 4.39 4.80 1xbdA4 THR 316 HB 0.03 -0.30 0.30 -0.04 4.32 4.31 1xbdA4 THR 316 HG23 0.02 0.03 -0.18 -0.04 1.22 1.06 1xbdA4 VAL 317 H -0.30 0.41 0.19 -0.55 8.24 7.99 1xbdA4 VAL 317 HA -0.16 0.19 0.67 -0.75 4.13 4.07 1xbdA4 VAL 317 HB -1.42 0.01 0.06 -0.04 2.12 0.73 1xbdA4 VAL 317 HG13 -0.00 0.04 -0.16 -0.04 0.97 0.80 1xbdA4 VAL 317 HG23 0.07 -0.00 -0.17 -0.04 0.95 0.80 1xbdA4 MET 318 H -0.12 0.29 0.31 -0.55 8.47 8.40 1xbdA4 MET 318 HA -0.10 0.05 0.79 -0.75 4.52 4.51 1xbdA4 MET 318 HB2 -0.03 -0.03 0.10 -0.04 2.15 2.15 1xbdA4 MET 318 HB3 -0.02 0.00 0.08 -0.04 2.03 2.05 1xbdA4 MET 318 HG2 -0.06 0.08 0.02 -0.04 2.63 2.63 1xbdA4 MET 318 HG3 -0.03 0.01 -0.00 -0.04 2.56 2.50 1xbdA4 MET 318 HE3 -0.01 0.00 -0.00 -0.04 2.10 2.04 1xbdA4 LYS 319 H 0.02 0.45 0.21 -0.55 8.42 8.55 1xbdA4 LYS 319 HA 0.17 0.43 0.42 -0.75 4.32 4.59 1xbdA4 LYS 319 HB2 0.08 -0.00 0.13 -0.04 1.87 2.03 1xbdA4 LYS 319 HB3 0.10 -0.18 -0.01 -0.04 1.79 1.66 1xbdA4 LYS 319 HG2 0.15 -0.05 -0.45 -0.04 1.46 1.07 1xbdA4 LYS 319 HG3 0.14 0.04 -0.27 -0.04 1.46 1.33 1xbdA4 LYS 319 HD2 0.20 -0.07 -0.24 -0.04 1.69 1.53 1xbdA4 LYS 319 HD3 0.45 0.07 -0.03 -0.04 1.68 2.13 1xbdA4 LYS 319 HE2 0.16 0.00 -0.08 -0.04 2.99 3.03 1xbdA4 LYS 319 HE3 0.20 -0.04 0.01 -0.04 2.99 3.11 1xbdA4 ASN 320 H 0.04 0.15 0.04 -0.55 8.53 8.22 1xbdA4 ASN 320 HA 0.03 0.00 0.28 -0.75 4.76 4.32 1xbdA4 ASN 320 HB2 0.03 0.26 -0.55 -0.04 2.88 2.58 1xbdA4 ASN 320 HB3 0.02 -0.02 0.09 -0.04 2.79 2.84 1xbdA4 ASN 320 HD21 0.01 0.28 -0.04 -0.04 7.03 7.23 1xbdA4 ASN 320 HD22 0.00 -0.05 -0.04 -0.04 7.74 7.61 1xbdA4 GLY 321 H 0.06 -0.10 -0.59 -0.55 8.43 7.25 1xbdA4 GLY 321 HA2 0.04 -0.04 0.19 -0.51 4.01 3.69 1xbdA4 GLY 321 HA3 0.04 0.18 0.78 -0.51 4.01 4.49 1xbdA4 SER 322 H 0.09 -0.06 -0.21 -0.55 8.46 7.74 1xbdA4 SER 322 HA 0.07 0.01 0.58 -0.75 4.49 4.39 1xbdA4 SER 322 HB2 0.08 0.07 -0.40 -0.04 3.95 3.65 1xbdA4 SER 322 HB3 0.15 0.17 0.01 -0.04 3.93 4.22 1xbdA4 SER 323 H 0.04 0.16 0.07 -0.55 8.46 8.17 1xbdA4 SER 323 HA 0.15 0.21 0.78 -0.75 4.49 4.87 1xbdA4 SER 323 HB2 -0.04 0.02 -0.03 -0.04 3.95 3.87 1xbdA4 SER 323 HB3 0.02 0.02 0.07 -0.04 3.93 4.00 1xbdA4 THR 324 H -0.02 0.02 -0.08 -0.55 8.28 7.65 1xbdA4 THR 324 HA -0.23 0.10 0.79 -0.75 4.39 4.29 1xbdA4 THR 324 HB -0.03 -0.08 0.11 -0.04 4.32 4.29 1xbdA4 THR 324 HG23 -0.04 0.02 -0.11 -0.04 1.22 1.05 1xbdA4 THR 325 H -0.33 0.06 0.08 -0.55 8.28 7.55 1xbdA4 THR 325 HA 0.07 0.04 0.25 -0.75 4.39 4.00 1xbdA4 THR 325 HB 0.08 0.11 -0.02 -0.04 4.32 4.44 1xbdA4 THR 325 HG23 -0.19 -0.02 -0.06 -0.04 1.22 0.90 1xbdA4 PRO 326 HA 0.10 0.19 0.33 -0.51 4.44 4.55 1xbdA4 PRO 326 HB2 0.05 0.01 -0.22 -0.04 2.28 2.07 1xbdA4 PRO 326 HB3 0.10 0.01 -0.19 -0.04 2.02 1.90 1xbdA4 PRO 326 HG2 0.25 0.01 -0.16 -0.04 2.03 2.08 1xbdA4 PRO 326 HG3 0.17 0.04 -0.11 -0.04 2.03 2.09 1xbdA4 PRO 326 HD2 0.39 0.04 0.07 -0.04 3.68 4.14 1xbdA4 PRO 326 HD3 0.44 0.15 0.08 -0.04 3.65 4.28 1xbdA4 ALA 327 H 0.06 0.14 0.07 -0.55 8.40 8.12 1xbdA4 ALA 327 HA 0.11 0.14 0.82 -0.75 4.34 4.66 1xbdA4 ALA 327 HB3 0.03 0.03 0.03 -0.04 1.41 1.46 1xbdA4 ALA 328 H 0.17 0.12 0.13 -0.55 8.40 8.27 1xbdA4 ALA 328 HA -0.04 0.57 0.93 -0.75 4.34 5.04 1xbdA4 ALA 328 HB3 0.07 -0.03 -0.09 -0.04 1.41 1.32 1xbdA4 THR 329 H -0.00 0.16 0.22 -0.55 8.28 8.11 1xbdA4 THR 329 HA 0.00 0.08 0.73 -0.75 4.39 4.45 1xbdA4 THR 329 HB 0.01 0.06 -0.04 -0.04 4.32 4.32 1xbdA4 THR 329 HG23 0.01 0.06 -0.23 -0.04 1.22 1.02 1xbdA4 CYS 330 H -0.01 0.14 0.03 -0.55 8.50 8.12 1xbdA4 CYS 330 HA 0.07 0.18 0.50 -0.75 4.58 4.57 1xbdA4 CYS 330 HB2 -0.08 0.02 -0.27 -0.04 2.97 2.61 1xbdA4 CYS 330 HB3 0.00 0.09 -0.24 -0.04 2.97 2.79 1xbdA4 ALA 331 H 0.12 0.30 0.19 -0.55 8.40 8.46 1xbdA4 ALA 331 HA 0.05 0.18 0.93 -0.75 4.34 4.75 1xbdA4 ALA 331 HB3 0.05 0.01 -0.01 -0.04 1.41 1.41 1xbdA4 GLY 332 H 0.05 0.22 0.09 -0.55 8.43 8.24 1xbdA4 GLY 332 HA2 0.07 0.09 0.67 -0.51 4.01 4.32 1xbdA4 GLY 332 HA3 0.05 0.04 0.31 -0.51 4.01 3.90 1xbdA4 SER 333 H 0.03 0.21 0.08 -0.55 8.46 8.24 1xbdA4 SER 333 HA 0.02 0.24 0.66 -0.75 4.49 4.66 1xbdA4 SER 333 HB2 0.02 0.04 -0.07 -0.04 3.95 3.90 1xbdA4 SER 333 HB3 0.01 -0.00 0.06 -0.04 3.93 3.95