============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TYR 10 0.840 62.499 -0.120 9.620 -99.200 -91.000 PHE 12 1.000 61.739 4.273 1.890 -99.200 -91.000 TYR 30 0.840 47.797 19.901 10.223 -99.200 -91.000 PHE 58 1.000 60.001 20.368 9.567 -99.200 -91.000 HIS 74 0.900 72.800 14.050 1.240 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2f0aA1 ILE 252 HA 0.00 0.02 0.41 -0.75 4.18 3.86 2f0aA1 ILE 252 HB 0.00 -0.03 0.00 -0.04 1.89 1.83 2f0aA1 ILE 252 HG12 0.01 -0.03 0.05 -0.04 1.49 1.48 2f0aA1 ILE 252 HG13 0.01 0.00 -0.01 -0.04 1.21 1.16 2f0aA1 ILE 252 HG23 0.00 -0.01 -0.23 -0.04 0.93 0.66 2f0aA1 ILE 252 HD13 0.01 -0.02 0.00 -0.04 0.88 0.83 2f0aA1 ILE 253 H -0.00 0.54 0.31 -0.55 8.25 8.55 2f0aA1 ILE 253 HA -0.00 0.22 1.07 -0.75 4.18 4.71 2f0aA1 ILE 253 HB -0.01 0.02 0.01 -0.04 1.89 1.87 2f0aA1 ILE 253 HG23 -0.00 0.01 -0.16 -0.04 0.93 0.74 2f0aA1 THR 254 H -0.00 0.24 0.18 -0.55 8.28 8.15 2f0aA1 THR 254 HA -0.01 0.30 1.08 -0.75 4.39 5.01 2f0aA1 THR 254 HB 0.00 -0.02 0.07 -0.04 4.32 4.34 2f0aA1 THR 254 HG23 0.00 -0.01 -0.27 -0.04 1.22 0.90 2f0aA1 VAL 255 H -0.01 0.83 0.35 -0.55 8.24 8.86 2f0aA1 VAL 255 HA -0.01 0.12 0.70 -0.75 4.13 4.18 2f0aA1 VAL 255 HB -0.02 0.03 0.09 -0.04 2.12 2.18 2f0aA1 VAL 255 HG13 -0.02 -0.01 -0.25 -0.04 0.97 0.65 2f0aA1 VAL 255 HG23 -0.02 -0.01 -0.22 -0.04 0.95 0.66 2f0aA1 THR 256 H -0.00 0.20 0.16 -0.55 8.28 8.09 2f0aA1 THR 256 HA 0.00 0.16 1.04 -0.75 4.39 4.83 2f0aA1 THR 256 HB 0.00 -0.01 0.15 -0.04 4.32 4.43 2f0aA1 THR 256 HG23 0.01 0.02 -0.09 -0.04 1.22 1.12 2f0aA1 LEU 257 H 0.00 0.67 0.35 -0.55 8.37 8.85 2f0aA1 LEU 257 HA -0.00 0.06 0.34 -0.75 4.35 3.99 2f0aA1 LEU 257 HB2 0.01 0.04 0.10 -0.04 1.64 1.75 2f0aA1 LEU 257 HB3 -0.00 -0.05 -0.01 -0.04 1.64 1.53 2f0aA1 LEU 257 HG -0.01 0.08 -0.02 -0.04 1.64 1.65 2f0aA1 LEU 257 HD13 -0.02 -0.02 -0.10 -0.04 0.93 0.75 2f0aA1 LEU 257 HD23 -0.04 -0.01 -0.20 -0.04 0.89 0.60 2f0aA1 ASN 258 H 0.06 0.20 0.13 -0.55 8.53 8.38 2f0aA1 ASN 258 HA 0.04 0.24 0.64 -0.75 4.76 4.93 2f0aA1 ASN 258 HB2 0.11 0.09 0.06 -0.04 2.88 3.10 2f0aA1 ASN 258 HB3 0.32 -0.02 0.14 -0.04 2.79 3.20 2f0aA1 ASN 258 HD21 -0.02 0.02 -0.03 -0.04 7.03 6.95 2f0aA1 ASN 258 HD22 0.10 0.04 -0.00 -0.04 7.74 7.83 2f0aA1 GLU 260 HA -0.02 0.04 0.29 -0.75 4.29 3.84 2f0aA1 GLU 260 HB2 -0.03 -0.06 0.01 -0.04 2.09 1.97 2f0aA1 GLU 260 HB3 -0.03 0.02 -0.02 -0.04 1.99 1.92 2f0aA1 LYS 261 H -0.08 0.14 -0.71 -0.55 8.42 7.21 2f0aA1 LYS 261 HA -0.22 0.16 0.75 -0.75 4.32 4.26 2f0aA1 LYS 261 HB2 -0.24 -0.04 -0.01 -0.04 1.87 1.55 2f0aA1 LYS 261 HB3 -0.40 0.03 0.06 -0.04 1.79 1.43 2f0aA1 LYS 261 HG2 -1.68 0.03 -0.17 -0.04 1.46 -0.40 2f0aA1 LYS 261 HG3 -0.47 -0.01 0.06 -0.04 1.46 1.00 2f0aA1 LYS 261 HD2 -0.21 -0.02 -0.01 -0.04 1.69 1.41 2f0aA1 LYS 261 HD3 -0.33 0.00 -0.02 -0.04 1.68 1.29 2f0aA1 LYS 261 HE2 -0.30 0.01 -0.02 -0.04 2.99 2.64 2f0aA1 LYS 261 HE3 -0.18 -0.01 -0.00 -0.04 2.99 2.75 2f0aA1 TYR 262 H -0.04 0.20 0.36 -0.55 8.29 8.26 2f0aA1 TYR 262 HA -0.15 0.29 0.77 -0.75 4.56 4.71 2f0aA1 TYR 262 HB2 -0.15 0.03 -0.00 -0.04 3.06 2.90 2f0aA1 TYR 262 HB3 -0.27 -0.07 -0.26 -0.04 2.98 2.34 2f0aA1 TYR 262 HD2 -0.10 0.15 -0.02 -0.04 7.15 7.14 2f0aA1 TYR 262 HE2 -0.04 -0.02 -0.03 -0.04 6.85 6.71 2f0aA1 ASN 263 H -0.02 0.07 -0.12 -0.55 8.53 7.91 2f0aA1 ASN 263 HA 0.03 0.07 0.24 -0.75 4.76 4.34 2f0aA1 ASN 263 HB2 0.04 0.12 0.02 -0.04 2.88 3.02 2f0aA1 ASN 263 HB3 0.17 -0.03 -0.09 -0.04 2.79 2.80 2f0aA1 ASN 263 HD21 -0.03 0.10 -0.21 -0.04 7.03 6.86 2f0aA1 ASN 263 HD22 -0.00 -0.01 -0.20 -0.04 7.74 7.49 2f0aA1 PHE 264 H -0.47 0.65 0.37 -0.55 8.34 8.33 2f0aA1 PHE 264 HA 0.03 0.20 0.78 -0.75 4.62 4.87 2f0aA1 PHE 264 HB2 0.02 -0.10 0.09 -0.04 3.15 3.12 2f0aA1 PHE 264 HB3 0.03 0.09 -0.10 -0.04 3.06 3.03 2f0aA1 PHE 264 HD2 0.02 -0.12 -0.13 -0.04 7.28 7.02 2f0aA1 PHE 264 HE2 0.03 0.00 -0.05 -0.04 7.38 7.31 2f0aA1 PHE 264 HZ 0.03 0.06 -0.11 -0.04 7.32 7.26 2f0aA1 LEU 265 H 0.17 0.22 0.14 -0.55 8.37 8.35 2f0aA1 LEU 265 HA 0.02 0.05 0.43 -0.75 4.35 4.10 2f0aA1 LEU 265 HB2 0.07 -0.03 0.11 -0.04 1.64 1.75 2f0aA1 LEU 265 HB3 0.02 0.00 -0.08 -0.04 1.64 1.54 2f0aA1 LEU 265 HG 0.05 0.08 0.03 -0.04 1.64 1.75 2f0aA1 LEU 265 HD13 0.00 0.02 -0.05 -0.04 0.93 0.86 2f0aA1 LEU 265 HD23 0.00 0.00 -0.07 -0.04 0.89 0.78 2f0aA1 GLY 266 H 0.28 0.09 -0.05 -0.55 8.43 8.20 2f0aA1 GLY 266 HA2 0.21 0.08 0.27 -0.51 4.01 4.07 2f0aA1 GLY 266 HA3 0.28 0.05 0.40 -0.51 4.01 4.24 2f0aA1 ILE 267 H 0.06 0.13 0.02 -0.55 8.25 7.90 2f0aA1 ILE 267 HA 0.02 0.28 0.70 -0.75 4.18 4.42 2f0aA1 ILE 267 HB -0.01 0.11 0.06 -0.04 1.89 2.02 2f0aA1 ILE 267 HG12 0.00 -0.14 -0.16 -0.04 1.49 1.15 2f0aA1 ILE 267 HG13 -0.01 -0.02 -0.26 -0.04 1.21 0.89 2f0aA1 ILE 267 HG23 -0.01 0.00 -0.20 -0.04 0.93 0.68 2f0aA1 ILE 267 HD13 -0.07 0.01 -0.17 -0.04 0.88 0.62 2f0aA1 SER 268 H 0.01 0.42 0.29 -0.55 8.46 8.63 2f0aA1 SER 268 HA 0.01 0.27 0.97 -0.75 4.49 4.98 2f0aA1 SER 268 HB2 0.01 0.06 0.08 -0.04 3.95 4.06 2f0aA1 SER 268 HB3 0.01 0.05 0.00 -0.04 3.93 3.95 2f0aA1 ILE 269 H 0.01 0.23 0.17 -0.55 8.25 8.11 2f0aA1 ILE 269 HA 0.02 0.24 1.19 -0.75 4.18 4.87 2f0aA1 ILE 269 HB -0.00 0.09 -0.02 -0.04 1.89 1.91 2f0aA1 ILE 269 HG12 0.01 -0.05 -0.01 -0.04 1.49 1.40 2f0aA1 ILE 269 HG13 0.02 -0.03 0.05 -0.04 1.21 1.21 2f0aA1 ILE 269 HG23 -0.06 -0.00 -0.28 -0.04 0.93 0.55 2f0aA1 ILE 269 HD13 0.03 0.02 -0.13 -0.04 0.88 0.76 2f0aA1 VAL 270 H 0.07 0.78 0.37 -0.55 8.24 8.91 2f0aA1 VAL 270 HA 0.05 0.16 0.99 -0.75 4.13 4.57 2f0aA1 VAL 270 HB 0.06 -0.02 0.09 -0.04 2.12 2.21 2f0aA1 VAL 270 HG13 0.03 -0.01 -0.12 -0.04 0.97 0.83 2f0aA1 VAL 270 HG23 0.11 0.01 -0.08 -0.04 0.95 0.95 2f0aA1 GLY 271 H 0.07 0.07 0.16 -0.55 8.43 8.18 2f0aA1 GLY 271 HA2 0.09 -0.02 0.37 -0.51 4.01 3.93 2f0aA1 GLY 271 HA3 0.20 0.17 0.41 -0.51 4.01 4.28 2f0aA1 GLN 272 H 0.08 0.25 0.25 -0.55 8.47 8.50 2f0aA1 GLN 272 HA 0.00 0.07 -0.01 -0.75 4.36 3.66 2f0aA1 GLN 272 HB2 0.02 0.06 0.13 -0.04 2.15 2.33 2f0aA1 GLN 272 HB3 0.03 -0.02 0.13 -0.04 2.02 2.12 2f0aA1 GLN 272 HG2 0.04 -0.14 -0.08 -0.04 2.40 2.18 2f0aA1 GLN 272 HG3 0.03 0.27 -0.15 -0.04 2.39 2.49 2f0aA1 GLN 272 HE21 0.01 -0.04 0.02 -0.04 6.97 6.92 2f0aA1 GLN 272 HE22 0.02 0.11 -0.02 -0.04 7.69 7.75 2f0aA1 SER 273 H 0.00 0.09 0.08 -0.55 8.46 8.09 2f0aA1 SER 273 HA 0.02 0.11 0.30 -0.75 4.49 4.18 2f0aA1 SER 273 HB2 0.00 -0.07 0.06 -0.04 3.95 3.90 2f0aA1 SER 273 HB3 0.01 0.08 -0.06 -0.04 3.93 3.91 2f0aA1 ASN 274 H 0.03 0.41 0.22 -0.55 8.53 8.64 2f0aA1 ASN 274 HA 0.02 0.19 0.73 -0.75 4.76 4.95 2f0aA1 ASN 274 HB2 0.02 -0.06 0.20 -0.04 2.88 3.00 2f0aA1 ASN 274 HB3 0.03 0.09 0.14 -0.04 2.79 3.01 2f0aA1 ASN 274 HD21 0.02 0.01 0.03 -0.04 7.03 7.04 2f0aA1 ASN 274 HD22 0.02 0.07 0.04 -0.04 7.74 7.84 2f0aA1 GLU 275 H 0.01 0.13 0.15 -0.55 8.60 8.35 2f0aA1 GLU 275 HA 0.01 0.17 0.32 -0.75 4.29 4.03 2f0aA1 ARG 276 H 0.01 -0.03 -0.19 -0.55 8.46 7.69 2f0aA1 ARG 276 HA 0.01 0.16 0.56 -0.75 4.34 4.31 2f0aA1 GLY 277 H 0.01 0.26 -0.36 -0.55 8.43 7.80 2f0aA1 GLY 277 HA2 0.01 0.05 0.23 -0.51 4.01 3.79 2f0aA1 GLY 277 HA3 0.01 0.20 0.79 -0.51 4.01 4.50 2f0aA1 ASP 278 H 0.02 -0.09 -0.03 -0.55 8.40 7.75 2f0aA1 ASP 278 HA 0.02 0.18 0.64 -0.75 4.63 4.71 2f0aA1 ASP 278 HB2 0.03 -0.10 0.06 -0.04 2.71 2.66 2f0aA1 ASP 278 HB3 0.03 0.01 0.07 -0.04 2.70 2.77 2f0aA1 GLY 279 H 0.05 0.09 0.16 -0.55 8.43 8.19 2f0aA1 GLY 279 HA2 0.14 0.04 0.29 -0.51 4.01 3.97 2f0aA1 GLY 279 HA3 0.12 0.04 0.41 -0.51 4.01 4.07 2f0aA1 GLY 280 H -0.02 0.28 -0.03 -0.55 8.43 8.11 2f0aA1 GLY 280 HA2 -0.07 -0.12 0.34 -0.51 4.01 3.66 2f0aA1 GLY 280 HA3 -0.17 0.15 0.31 -0.51 4.01 3.78 2f0aA1 ILE 281 H -0.29 0.38 0.06 -0.55 8.25 7.86 2f0aA1 ILE 281 HA -0.14 0.17 0.44 -0.75 4.18 3.89 2f0aA1 ILE 281 HB -0.07 0.11 0.08 -0.04 1.89 1.96 2f0aA1 ILE 281 HG12 0.01 0.21 -0.22 -0.04 1.49 1.45 2f0aA1 ILE 281 HG13 -0.00 -0.12 -0.15 -0.04 1.21 0.89 2f0aA1 ILE 281 HG23 -0.03 -0.01 -0.15 -0.04 0.93 0.69 2f0aA1 ILE 281 HD13 0.16 -0.01 -0.08 -0.04 0.88 0.91 2f0aA1 TYR 282 H 0.05 0.65 0.33 -0.55 8.29 8.78 2f0aA1 TYR 282 HA -0.01 0.43 0.78 -0.75 4.56 5.01 2f0aA1 TYR 282 HB2 -0.00 -0.11 -0.02 -0.04 3.06 2.88 2f0aA1 TYR 282 HB3 -0.01 0.04 -0.03 -0.04 2.98 2.94 2f0aA1 TYR 282 HD2 0.00 0.12 -0.07 -0.04 7.15 7.16 2f0aA1 TYR 282 HE2 0.01 -0.02 -0.08 -0.04 6.85 6.71 2f0aA1 ILE 283 H 0.07 0.69 0.22 -0.55 8.25 8.68 2f0aA1 ILE 283 HA 0.01 0.17 0.79 -0.75 4.18 4.40 2f0aA1 ILE 283 HB 0.03 -0.09 0.18 -0.04 1.89 1.96 2f0aA1 ILE 283 HG12 -0.01 0.22 -0.05 -0.04 1.49 1.61 2f0aA1 ILE 283 HG13 -0.02 -0.05 -0.11 -0.04 1.21 1.00 2f0aA1 ILE 283 HG23 0.00 -0.01 -0.33 -0.04 0.93 0.55 2f0aA1 ILE 283 HD13 -0.05 -0.01 -0.13 -0.04 0.88 0.64 2f0aA1 GLY 284 H 0.03 0.54 0.28 -0.55 8.43 8.73 2f0aA1 GLY 284 HA2 0.03 0.07 0.57 -0.51 4.01 4.17 2f0aA1 GLY 284 HA3 0.03 -0.02 0.18 -0.51 4.01 3.69 2f0aA1 SER 285 H 0.01 0.23 0.19 -0.55 8.46 8.35 2f0aA1 SER 285 HA 0.01 0.16 0.48 -0.75 4.49 4.39 2f0aA1 SER 285 HB2 0.01 0.06 0.08 -0.04 3.95 4.06 2f0aA1 SER 285 HB3 0.01 0.10 -0.20 -0.04 3.93 3.79 2f0aA1 ILE 286 H 0.01 0.30 0.07 -0.55 8.25 8.08 2f0aA1 ILE 286 HA 0.01 0.33 0.79 -0.75 4.18 4.56 2f0aA1 ILE 286 HB -0.01 0.02 0.03 -0.04 1.89 1.89 2f0aA1 ILE 286 HG12 -0.01 0.05 -0.23 -0.04 1.49 1.26 2f0aA1 ILE 286 HG13 -0.00 -0.19 -0.77 -0.04 1.21 0.20 2f0aA1 ILE 286 HG23 -0.02 0.04 -0.07 -0.04 0.93 0.83 2f0aA1 ILE 286 HD13 -0.01 0.01 -0.40 -0.04 0.88 0.44 2f0aA1 LYS 288 HA 0.01 -0.10 0.22 -0.75 4.32 3.70 2f0aA1 LYS 288 HB2 0.02 0.02 0.19 -0.04 1.87 2.06 2f0aA1 LYS 288 HB3 0.04 -0.01 0.09 -0.04 1.79 1.87 2f0aA1 LYS 288 HG2 0.03 0.02 -0.07 -0.04 1.46 1.39 2f0aA1 LYS 288 HG3 0.01 -0.01 0.05 -0.04 1.46 1.47 2f0aA1 LYS 288 HD2 0.01 0.00 0.03 -0.04 1.69 1.69 2f0aA1 LYS 288 HD3 0.02 -0.01 0.01 -0.04 1.68 1.66 2f0aA1 LYS 288 HE2 0.02 0.00 -0.02 -0.04 2.99 2.96 2f0aA1 LYS 288 HE3 0.01 0.01 -0.00 -0.04 2.99 2.97 2f0aA1 GLY 289 H -0.01 0.12 0.09 -0.55 8.43 8.08 2f0aA1 GLY 289 HA2 0.05 0.00 0.35 -0.51 4.01 3.90 2f0aA1 GLY 289 HA3 0.11 0.14 0.50 -0.51 4.01 4.25 2f0aA1 GLY 290 H -0.03 0.03 -0.29 -0.55 8.43 7.60 2f0aA1 GLY 290 HA2 -0.91 0.34 0.76 -0.51 4.01 3.69 2f0aA1 GLY 290 HA3 -0.20 -0.01 0.19 -0.51 4.01 3.48 2f0aA1 ALA 291 H -0.23 0.83 0.23 -0.55 8.40 8.68 2f0aA1 ALA 291 HA -0.30 0.08 0.38 -0.75 4.34 3.75 2f0aA1 ALA 291 HB3 -0.03 -0.04 -0.04 -0.04 1.41 1.27 2f0aA1 VAL 292 H -0.09 0.48 -0.02 -0.55 8.24 8.05 2f0aA1 VAL 292 HA -0.08 0.04 0.36 -0.75 4.13 3.69 2f0aA1 VAL 292 HB -0.04 0.15 0.01 -0.04 2.12 2.21 2f0aA1 VAL 292 HG13 -0.04 -0.01 -0.18 -0.04 0.97 0.70 2f0aA1 VAL 292 HG23 -0.04 -0.01 -0.05 -0.04 0.95 0.81 2f0aA1 ALA 293 H -0.10 0.12 -0.16 -0.55 8.40 7.71 2f0aA1 ALA 293 HA -0.07 0.09 0.45 -0.75 4.34 4.05 2f0aA1 ALA 293 HB3 -0.08 0.04 0.02 -0.04 1.41 1.35 2f0aA1 ALA 294 H -0.37 0.38 -0.34 -0.55 8.40 7.52 2f0aA1 ALA 294 HA -0.34 -0.01 0.20 -0.75 4.34 3.45 2f0aA1 ALA 294 HB3 -1.22 0.04 0.05 -0.04 1.41 0.24 2f0aA1 ASP 295 H -0.19 0.28 -0.34 -0.55 8.40 7.61 2f0aA1 ASP 295 HA -0.09 0.05 0.34 -0.75 4.63 4.19 2f0aA1 ASP 295 HB2 -0.07 -0.01 0.08 -0.04 2.71 2.68 2f0aA1 ASP 295 HB3 -0.08 0.05 0.13 -0.04 2.70 2.77 2f0aA1 GLY 296 H -0.08 0.33 -0.11 -0.55 8.43 8.02 2f0aA1 GLY 296 HA2 -0.05 0.09 0.30 -0.51 4.01 3.84 2f0aA1 GLY 296 HA3 -0.04 0.15 0.39 -0.51 4.01 3.99 2f0aA1 ARG 297 H -0.04 0.07 -0.39 -0.55 8.46 7.55 2f0aA1 ARG 297 HA -0.02 0.14 0.47 -0.75 4.34 4.18 2f0aA1 ARG 297 HB2 -0.02 -0.03 -0.05 -0.04 1.90 1.75 2f0aA1 ARG 297 HB3 -0.01 -0.04 -0.05 -0.04 1.80 1.65 2f0aA1 ARG 297 HG2 -0.01 -0.01 -0.03 -0.04 1.67 1.58 2f0aA1 ARG 297 HG3 -0.02 0.09 -0.07 -0.04 1.67 1.62 2f0aA1 ARG 297 HD2 -0.01 -0.04 -0.05 -0.04 3.22 3.08 2f0aA1 ARG 297 HD3 -0.01 -0.00 -0.01 -0.04 3.22 3.15 2f0aA1 ILE 298 H -0.03 0.07 -0.13 -0.55 8.25 7.61 2f0aA1 ILE 298 HA -0.02 0.08 0.64 -0.75 4.18 4.12 2f0aA1 ILE 298 HB -0.03 0.01 -0.00 -0.04 1.89 1.82 2f0aA1 ILE 298 HG12 -0.03 -0.00 -0.11 -0.04 1.49 1.30 2f0aA1 ILE 298 HG13 -0.02 0.04 -0.15 -0.04 1.21 1.03 2f0aA1 ILE 298 HG23 -0.02 -0.01 -0.17 -0.04 0.93 0.69 2f0aA1 ILE 298 HD13 -0.03 -0.01 -0.13 -0.04 0.88 0.67 2f0aA1 GLU 299 H -0.01 0.11 0.12 -0.55 8.60 8.28 2f0aA1 GLU 299 HA -0.01 0.24 0.72 -0.75 4.29 4.48 2f0aA1 GLU 299 HB2 -0.00 -0.09 -0.02 -0.04 2.09 1.94 2f0aA1 GLU 299 HB3 -0.00 0.06 0.07 -0.04 1.99 2.07 2f0aA1 GLU 299 HG2 -0.01 0.07 -0.10 -0.04 2.34 2.26 2f0aA1 GLU 299 HG3 -0.01 0.01 -0.68 -0.04 2.34 1.62 2f0aA1 PRO 300 HA 0.01 0.11 0.45 -0.51 4.44 4.50 2f0aA1 PRO 300 HB2 -0.00 -0.03 0.05 -0.04 2.28 2.26 2f0aA1 PRO 300 HB3 0.01 0.22 -0.04 -0.04 2.02 2.16 2f0aA1 PRO 300 HG2 -0.00 0.05 0.05 -0.04 2.03 2.09 2f0aA1 PRO 300 HG3 0.00 -0.06 -0.09 -0.04 2.03 1.84 2f0aA1 PRO 300 HD2 -0.00 0.10 0.17 -0.04 3.68 3.91 2f0aA1 PRO 300 HD3 -0.01 0.17 0.09 -0.04 3.65 3.86 2f0aA1 GLY 301 H 0.04 0.66 0.30 -0.55 8.43 8.88 2f0aA1 GLY 301 HA2 0.02 -0.00 0.33 -0.51 4.01 3.85 2f0aA1 GLY 301 HA3 0.00 0.05 0.53 -0.51 4.01 4.08 2f0aA1 ASP 302 H 0.04 0.41 -0.38 -0.55 8.40 7.92 2f0aA1 ASP 302 HA 0.06 0.07 0.42 -0.75 4.63 4.42 2f0aA1 ASP 302 HB2 0.01 0.04 0.11 -0.04 2.71 2.84 2f0aA1 ASP 302 HB3 0.01 0.03 0.02 -0.04 2.70 2.72 2f0aA1 LEU 304 HA -0.11 -0.11 0.26 -0.75 4.35 3.64 2f0aA1 LEU 304 HB2 -0.17 -0.06 -0.11 -0.04 1.64 1.27 2f0aA1 LEU 304 HB3 -0.19 0.02 0.02 -0.04 1.64 1.46 2f0aA1 LEU 304 HG -0.54 -0.01 -0.36 -0.04 1.64 0.70 2f0aA1 LEU 304 HD13 -0.31 0.00 -0.13 -0.04 0.93 0.45 2f0aA1 LEU 304 HD23 -0.61 -0.01 -0.16 -0.04 0.89 0.07 2f0aA1 LEU 305 H -0.04 0.49 0.39 -0.55 8.37 8.65 2f0aA1 LEU 305 HA 0.03 0.13 0.89 -0.75 4.35 4.65 2f0aA1 LEU 305 HB2 0.01 0.09 -0.02 -0.04 1.64 1.67 2f0aA1 LEU 305 HB3 0.02 -0.03 -0.03 -0.04 1.64 1.57 2f0aA1 LEU 305 HG -0.01 -0.13 -0.05 -0.04 1.64 1.40 2f0aA1 LEU 305 HD13 0.01 0.00 -0.18 -0.04 0.93 0.71 2f0aA1 LEU 305 HD23 -0.00 0.02 -0.04 -0.04 0.89 0.82 2f0aA1 GLN 306 H 0.02 0.41 0.29 -0.55 8.47 8.64 2f0aA1 GLN 306 HA 0.30 0.33 0.87 -0.75 4.36 5.11 2f0aA1 GLN 306 HB2 0.07 -0.03 -0.43 -0.04 2.15 1.72 2f0aA1 GLN 306 HB3 0.05 -0.10 -0.04 -0.04 2.02 1.88 2f0aA1 GLN 306 HG2 0.07 0.11 -0.36 -0.04 2.40 2.18 2f0aA1 GLN 306 HG3 0.08 0.07 -0.41 -0.04 2.39 2.09 2f0aA1 GLN 306 HE21 0.02 -0.10 -0.07 -0.04 6.97 6.77 2f0aA1 GLN 306 HE22 0.03 0.60 0.03 -0.04 7.69 8.31 2f0aA1 VAL 307 H 0.34 0.67 0.21 -0.55 8.24 8.90 2f0aA1 VAL 307 HA 0.05 0.33 0.74 -0.75 4.13 4.50 2f0aA1 VAL 307 HB 0.30 -0.00 0.08 -0.04 2.12 2.46 2f0aA1 VAL 307 HG13 0.05 -0.01 -0.11 -0.04 0.97 0.86 2f0aA1 VAL 307 HG23 -0.17 -0.02 -0.16 -0.04 0.95 0.55 2f0aA1 ASN 308 H 0.04 0.51 0.23 -0.55 8.53 8.77 2f0aA1 ASN 308 HA 0.03 0.02 0.33 -0.75 4.76 4.39 2f0aA1 ASN 308 HB2 0.05 0.10 0.03 -0.04 2.88 3.02 2f0aA1 ASN 308 HB3 0.03 -0.01 0.20 -0.04 2.79 2.97 2f0aA1 ASN 308 HD21 0.02 0.45 0.14 -0.04 7.03 7.61 2f0aA1 ASN 308 HD22 0.03 -0.01 0.00 -0.04 7.74 7.72 2f0aA1 ASP 309 H 0.03 0.15 0.20 -0.55 8.40 8.23 2f0aA1 ASP 309 HA 0.02 0.22 0.86 -0.75 4.63 4.97 2f0aA1 ASP 309 HB2 0.00 0.01 0.11 -0.04 2.71 2.79 2f0aA1 ASP 309 HB3 0.00 -0.00 0.19 -0.04 2.70 2.85 2f0aA1 ILE 310 H 0.06 0.66 -0.12 -0.55 8.25 8.29 2f0aA1 ILE 310 HA -0.06 0.14 0.91 -0.75 4.18 4.42 2f0aA1 ILE 310 HB 0.05 0.06 0.15 -0.04 1.89 2.11 2f0aA1 ILE 310 HG12 0.01 -0.11 -0.01 -0.04 1.49 1.35 2f0aA1 ILE 310 HG13 -0.01 0.01 -0.01 -0.04 1.21 1.16 2f0aA1 ILE 310 HG23 -0.40 -0.00 -0.18 -0.04 0.93 0.31 2f0aA1 ILE 310 HD13 -0.04 0.03 -0.09 -0.04 0.88 0.73 2f0aA1 ASN 311 H -0.10 0.17 0.19 -0.55 8.53 8.24 2f0aA1 ASN 311 HA 0.09 0.20 0.85 -0.75 4.76 5.14 2f0aA1 ASN 311 HB2 -0.04 -0.01 0.16 -0.04 2.88 2.95 2f0aA1 ASN 311 HB3 -0.01 -0.02 0.05 -0.04 2.79 2.77 2f0aA1 ASN 311 HD21 0.02 -0.05 -0.08 -0.04 7.03 6.89 2f0aA1 ASN 311 HD22 0.04 0.06 0.05 -0.04 7.74 7.84 2f0aA1 PHE 312 H 0.24 0.62 0.25 -0.55 8.34 8.90 2f0aA1 PHE 312 HA -0.03 0.15 0.59 -0.75 4.62 4.57 2f0aA1 PHE 312 HB2 -0.04 0.10 -0.23 -0.04 3.15 2.94 2f0aA1 PHE 312 HB3 -0.05 -0.05 0.03 -0.04 3.06 2.94 2f0aA1 PHE 312 HD2 -0.02 0.02 -0.17 -0.04 7.28 7.06 2f0aA1 PHE 312 HE2 -0.01 -0.01 -0.06 -0.04 7.38 7.26 2f0aA1 PHE 312 HZ 0.00 -0.02 -0.17 -0.04 7.32 7.09 2f0aA1 GLU 313 H 0.05 0.05 0.08 -0.55 8.60 8.24 2f0aA1 GLU 313 HA 0.00 0.00 0.74 -0.75 4.29 4.27 2f0aA1 GLU 313 HB2 0.00 -0.02 0.08 -0.04 2.09 2.11 2f0aA1 GLU 313 HB3 -0.00 0.04 0.08 -0.04 1.99 2.07 2f0aA1 GLU 313 HG2 -0.01 0.13 0.11 -0.04 2.34 2.53 2f0aA1 GLU 313 HG3 0.01 -0.02 0.12 -0.04 2.34 2.40 2f0aA1 ASN 314 H -0.00 0.07 0.08 -0.55 8.53 8.13 2f0aA1 ASN 314 HA -0.01 0.04 0.18 -0.75 4.76 4.22 2f0aA1 ASN 314 HB2 -0.02 0.19 -0.23 -0.04 2.88 2.78 2f0aA1 ASN 314 HB3 -0.01 -0.00 0.02 -0.04 2.79 2.76 2f0aA1 ASN 314 HD21 -0.00 0.03 -0.05 -0.04 7.03 6.97 2f0aA1 ASN 314 HD22 -0.01 0.04 -0.20 -0.04 7.74 7.53 2f0aA1 SER 316 HA 0.02 0.00 0.25 -0.75 4.49 4.00 2f0aA1 SER 316 HB2 0.01 -0.04 0.10 -0.04 3.95 3.98 2f0aA1 SER 316 HB3 0.00 0.12 0.08 -0.04 3.93 4.09 2f0aA1 ASN 317 H 0.03 0.14 0.10 -0.55 8.53 8.25 2f0aA1 ASN 317 HA 0.05 0.16 0.51 -0.75 4.76 4.73 2f0aA1 ASN 317 HB2 0.04 0.17 0.07 -0.04 2.88 3.11 2f0aA1 ASN 317 HB3 0.03 -0.09 0.07 -0.04 2.79 2.76 2f0aA1 ASN 317 HD21 0.04 0.12 -0.45 -0.04 7.03 6.70 2f0aA1 ASN 317 HD22 0.04 0.46 -0.16 -0.04 7.74 8.04 2f0aA1 ASP 318 H 0.02 0.08 -0.08 -0.55 8.40 7.88 2f0aA1 ASP 318 HA 0.02 0.08 0.48 -0.75 4.63 4.46 2f0aA1 ASP 318 HB2 0.01 -0.03 0.07 -0.04 2.71 2.72 2f0aA1 ASP 318 HB3 0.01 0.06 -0.04 -0.04 2.70 2.69 2f0aA1 ASP 319 H 0.02 0.12 -0.28 -0.55 8.40 7.71 2f0aA1 ASP 319 HA 0.01 0.02 0.36 -0.75 4.63 4.26 2f0aA1 ASP 319 HB2 -0.01 0.25 0.11 -0.04 2.71 3.02 2f0aA1 ASP 319 HB3 -0.03 0.02 -0.03 -0.04 2.70 2.62 2f0aA1 ALA 320 H 0.06 0.54 -0.18 -0.55 8.40 8.27 2f0aA1 ALA 320 HA 0.19 0.03 0.36 -0.75 4.34 4.16 2f0aA1 ALA 320 HB3 0.23 0.04 0.05 -0.04 1.41 1.68 2f0aA1 VAL 321 H 0.07 0.62 -0.10 -0.55 8.24 8.28 2f0aA1 VAL 321 HA 0.06 -0.01 0.44 -0.75 4.13 3.87 2f0aA1 VAL 321 HB 0.03 0.12 0.18 -0.04 2.12 2.41 2f0aA1 VAL 321 HG13 0.02 -0.02 -0.05 -0.04 0.97 0.89 2f0aA1 VAL 321 HG23 0.03 0.03 0.07 -0.04 0.95 1.04 2f0aA1 ARG 322 H 0.04 0.41 -0.26 -0.55 8.46 8.10 2f0aA1 ARG 322 HA 0.03 0.00 0.36 -0.75 4.34 3.98 2f0aA1 VAL 323 H 0.06 0.63 0.00 -0.55 8.24 8.38 2f0aA1 VAL 323 HA 0.04 -0.01 0.43 -0.75 4.13 3.84 2f0aA1 VAL 323 HB 0.06 0.07 0.11 -0.04 2.12 2.32 2f0aA1 VAL 323 HG13 -0.03 -0.01 -0.12 -0.04 0.97 0.76 2f0aA1 VAL 323 HG23 -0.06 0.06 0.02 -0.04 0.95 0.93 2f0aA1 LEU 324 H 0.17 0.74 -0.12 -0.55 8.37 8.62 2f0aA1 LEU 324 HA 0.15 -0.00 0.47 -0.75 4.35 4.21 2f0aA1 LEU 324 HB2 0.08 0.16 0.16 -0.04 1.64 2.00 2f0aA1 LEU 324 HB3 0.05 -0.10 0.00 -0.04 1.64 1.55 2f0aA1 LEU 324 HG 0.18 0.08 -0.01 -0.04 1.64 1.85 2f0aA1 LEU 324 HD13 -0.09 -0.02 -0.13 -0.04 0.93 0.65 2f0aA1 LEU 324 HD23 -0.12 -0.02 -0.06 -0.04 0.89 0.65 2f0aA1 ARG 325 H 0.07 0.54 -0.12 -0.55 8.46 8.39 2f0aA1 ARG 325 HA 0.06 -0.02 0.55 -0.75 4.34 4.18 2f0aA1 ARG 325 HB2 0.04 0.14 0.17 -0.04 1.90 2.21 2f0aA1 ARG 325 HB3 0.02 -0.05 0.02 -0.04 1.80 1.76 2f0aA1 ARG 325 HG2 0.03 -0.06 0.05 -0.04 1.67 1.64 2f0aA1 ARG 325 HG3 0.04 0.07 0.09 -0.04 1.67 1.83 2f0aA1 ARG 325 HD2 0.02 0.01 -0.04 -0.04 3.22 3.16 2f0aA1 ARG 325 HD3 0.00 -0.03 0.00 -0.04 3.22 3.16 2f0aA1 ASP 326 H 0.07 0.48 -0.12 -0.55 8.40 8.29 2f0aA1 ASP 326 HA 0.11 0.01 0.44 -0.75 4.63 4.43 2f0aA1 ILE 327 H 0.08 0.68 -0.00 -0.55 8.25 8.46 2f0aA1 ILE 327 HA 0.05 0.00 0.39 -0.75 4.18 3.87 2f0aA1 ILE 327 HB 0.10 0.06 0.16 -0.04 1.89 2.16 2f0aA1 ILE 327 HG12 0.07 -0.05 0.01 -0.04 1.49 1.48 2f0aA1 ILE 327 HG13 0.08 0.07 0.07 -0.04 1.21 1.39 2f0aA1 ILE 327 HG23 0.06 -0.02 -0.20 -0.04 0.93 0.73 2f0aA1 ILE 327 HD13 0.20 -0.04 -0.10 -0.04 0.88 0.90 2f0aA1 VAL 328 H 0.08 0.48 -0.18 -0.55 8.24 8.07 2f0aA1 VAL 328 HA 0.06 0.05 0.30 -0.75 4.13 3.78 2f0aA1 VAL 328 HB 0.08 -0.02 0.10 -0.04 2.12 2.23 2f0aA1 VAL 328 HG13 0.06 0.01 0.04 -0.04 0.97 1.04 2f0aA1 VAL 328 HG23 0.09 0.01 -0.01 -0.04 0.95 1.00 2f0aA1 HIS 329 H 0.15 0.27 -0.43 -0.55 8.41 7.85 2f0aA1 HIS 329 HA 0.03 0.02 0.56 -0.75 4.63 4.49 2f0aA1 HIS 329 HB2 0.03 -0.05 0.10 -0.04 3.26 3.29 2f0aA1 HIS 329 HB3 0.02 0.12 0.16 -0.04 3.20 3.47 2f0aA1 HIS 329 HD2 0.01 -0.02 -0.03 -0.04 6.97 6.89 2f0aA1 HIS 329 HE1 0.01 -0.05 0.03 -0.04 7.75 7.70 2f0aA1 LYS 330 H 0.01 0.28 -0.25 -0.55 8.42 7.91 2f0aA1 LYS 330 HA -0.19 -0.01 0.58 -0.75 4.32 3.95 2f0aA1 LYS 330 HB2 -0.01 0.13 0.12 -0.04 1.87 2.08 2f0aA1 LYS 330 HB3 -0.04 0.02 0.08 -0.04 1.79 1.81 2f0aA1 LYS 330 HG2 -0.05 -0.09 0.03 -0.04 1.46 1.31 2f0aA1 LYS 330 HG3 -0.01 0.19 0.06 -0.04 1.46 1.66 2f0aA1 PRO 331 HA -0.02 0.09 0.53 -0.51 4.44 4.52 2f0aA1 PRO 331 HB2 -0.02 -0.03 0.01 -0.04 2.28 2.20 2f0aA1 PRO 331 HB3 -0.03 -0.00 0.14 -0.04 2.02 2.08 2f0aA1 PRO 331 HG2 -0.03 -0.00 0.06 -0.04 2.03 2.01 2f0aA1 PRO 331 HG3 -0.04 -0.02 0.09 -0.04 2.03 2.02 2f0aA1 PRO 331 HD2 -0.07 0.03 0.24 -0.04 3.68 3.84 2f0aA1 PRO 331 HD3 -0.11 0.13 0.22 -0.04 3.65 3.85 2f0aA1 GLY 332 H -0.01 0.07 0.16 -0.55 8.43 8.11 2f0aA1 GLY 332 HA2 -0.00 -0.07 0.27 -0.51 4.01 3.70 2f0aA1 GLY 332 HA3 -0.00 0.17 0.55 -0.51 4.01 4.22 2f0aA1 PRO 333 HA 0.01 0.06 0.39 -0.51 4.44 4.39 2f0aA1 PRO 333 HB2 0.01 -0.03 -0.05 -0.04 2.28 2.17 2f0aA1 PRO 333 HB3 0.01 0.02 0.06 -0.04 2.02 2.07 2f0aA1 PRO 333 HG2 0.00 0.02 0.06 -0.04 2.03 2.07 2f0aA1 PRO 333 HG3 0.00 0.03 0.08 -0.04 2.03 2.11 2f0aA1 PRO 333 HD2 0.00 0.13 0.19 -0.04 3.68 3.95 2f0aA1 PRO 333 HD3 0.00 0.07 0.20 -0.04 3.65 3.88 2f0aA1 ILE 334 H 0.01 0.22 0.18 -0.55 8.25 8.12 2f0aA1 ILE 334 HA 0.02 0.20 0.80 -0.75 4.18 4.45 2f0aA1 ILE 334 HB 0.01 -0.07 0.13 -0.04 1.89 1.92 2f0aA1 ILE 334 HG12 0.03 0.18 -0.12 -0.04 1.49 1.54 2f0aA1 ILE 334 HG13 0.02 0.09 -0.17 -0.04 1.21 1.11 2f0aA1 ILE 334 HG23 0.01 -0.03 -0.21 -0.04 0.93 0.67 2f0aA1 ILE 334 HD13 0.04 -0.00 -0.09 -0.04 0.88 0.78 2f0aA1 VAL 335 H 0.02 0.18 0.08 -0.55 8.24 7.97 2f0aA1 VAL 335 HA 0.00 0.29 1.03 -0.75 4.13 4.70 2f0aA1 VAL 335 HB 0.01 -0.05 0.09 -0.04 2.12 2.13 2f0aA1 VAL 335 HG13 0.01 0.01 -0.27 -0.04 0.97 0.67 2f0aA1 VAL 335 HG23 0.01 -0.00 -0.16 -0.04 0.95 0.75 2f0aA1 LEU 336 H -0.01 0.78 0.40 -0.55 8.37 8.99 2f0aA1 LEU 336 HA -0.02 0.29 0.97 -0.75 4.35 4.84 2f0aA1 LEU 336 HB2 -0.04 -0.02 -0.05 -0.04 1.64 1.49 2f0aA1 LEU 336 HB3 -0.03 0.02 0.16 -0.04 1.64 1.75 2f0aA1 LEU 336 HG -0.05 -0.03 -0.29 -0.04 1.64 1.23 2f0aA1 LEU 336 HD13 -0.11 0.04 -0.06 -0.04 0.93 0.76 2f0aA1 LEU 336 HD23 -0.05 -0.02 -0.10 -0.04 0.89 0.68 2f0aA1 THR 337 H -0.01 0.80 0.42 -0.55 8.28 8.93 2f0aA1 THR 337 HA -0.01 0.35 1.22 -0.75 4.39 5.20 2f0aA1 THR 337 HB 0.01 -0.06 0.10 -0.04 4.32 4.34 2f0aA1 THR 337 HG23 0.00 -0.00 -0.22 -0.04 1.22 0.96 2f0aA1 VAL 338 H -0.01 0.64 0.35 -0.55 8.24 8.66 2f0aA1 VAL 338 HA -0.03 0.06 0.98 -0.75 4.13 4.39 2f0aA1 VAL 338 HB -0.01 0.03 -0.00 -0.04 2.12 2.10 2f0aA1 VAL 338 HG13 -0.04 0.01 -0.21 -0.04 0.97 0.68 2f0aA1 VAL 338 HG23 -0.01 0.00 -0.16 -0.04 0.95 0.74 2f0aA1 ALA 339 H -0.00 0.23 0.17 -0.55 8.40 8.25 2f0aA1 ALA 339 HA 0.01 0.15 0.82 -0.75 4.34 4.57 2f0aA1 ALA 339 HB3 0.02 0.02 0.08 -0.04 1.41 1.49 2f0aA1 LYS 340 H 0.01 0.22 0.08 -0.55 8.42 8.18 2f0aA1 LYS 340 HA 0.02 0.01 0.34 -0.75 4.32 3.93 2f0aA1 LYS 340 HB2 0.01 -0.01 0.04 -0.04 1.87 1.86 2f0aA1 LYS 340 HB3 0.01 0.05 -0.07 -0.04 1.79 1.75 2f0aA1 LYS 340 HG2 0.00 -0.00 -0.02 -0.04 1.46 1.40 2f0aA1 LYS 340 HG3 0.00 0.04 -0.03 -0.04 1.46 1.43 2f0aA1 LYS 340 HD2 0.00 -0.10 -0.07 -0.04 1.69 1.48 2f0aA1 LYS 340 HD3 -0.00 0.09 -0.03 -0.04 1.68 1.69 2f0aA1 LYS 340 HE2 -0.00 -0.00 -0.00 -0.04 2.99 2.94 2f0aA1 LYS 340 HE3 0.00 -0.05 0.02 -0.04 2.99 2.92 2f0aA1 LEU 341 H 0.02 0.13 0.07 -0.55 8.37 8.05 2f0aA1 LEU 341 HA 0.03 0.10 0.64 -0.75 4.35 4.37 2f0aA1 LEU 341 HB2 0.03 0.27 -0.16 -0.04 1.64 1.74 2f0aA1 LEU 341 HB3 0.01 0.03 0.03 -0.04 1.64 1.67 2f0aA1 LEU 341 HG -0.01 -0.25 -0.26 -0.04 1.64 1.09 2f0aA1 LEU 341 HD13 -0.02 -0.00 0.02 -0.04 0.93 0.89 2f0aA1 LEU 341 HD23 -0.03 0.05 0.01 -0.04 0.89 0.88 2f0aA1 GLU 342 H 0.01 0.30 0.04 -0.55 8.60 8.41 2f0aA1 GLU 342 HA 0.00 0.12 0.26 -0.75 4.29 3.91