============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 3 1.000 21.179 12.810 -3.121 -99.200 -91.000 PHE 6 1.000 20.829 7.214 1.423 -99.200 -91.000 HIS 7 0.900 15.638 6.223 4.504 -99.200 -91.000 TYR 29 0.840 -2.108 -0.854 1.329 -99.200 -91.000 TRP 33 1.040 10.680 1.686 5.162 -99.200 -91.000 TRP6 33 1.020 9.386 2.818 3.494 -99.200 -91.000 TYR 38 0.840 19.514 -7.509 13.788 -99.200 -91.000 TRP 43 1.040 2.006 -1.025 10.131 -99.200 -91.000 TRP6 43 1.020 0.507 -1.844 8.451 -99.200 -91.000 HIS 59 0.900 3.020 -7.060 -8.795 -99.200 -91.000 PHE 60 1.000 -0.690 -4.772 0.728 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dy8A12 ASP 279 HA 0.08 -0.04 0.17 -0.75 4.63 4.08 2dy8A12 ASP 279 HB2 0.06 -0.00 0.05 -0.04 2.71 2.77 2dy8A12 ASP 279 HB3 0.08 -0.03 0.12 -0.04 2.70 2.83 2dy8A12 GLU 280 H 0.05 0.11 0.07 -0.55 8.60 8.28 2dy8A12 GLU 280 HA 0.07 0.04 0.50 -0.75 4.29 4.15 2dy8A12 GLU 280 HB2 -0.01 0.00 0.19 -0.04 2.09 2.23 2dy8A12 GLU 280 HB3 -0.01 -0.05 0.04 -0.04 1.99 1.94 2dy8A12 GLU 280 HG2 0.01 0.01 0.03 -0.04 2.34 2.35 2dy8A12 GLU 280 HG3 0.03 0.05 -0.02 -0.04 2.34 2.36 2dy8A12 PHE 281 H 0.16 0.19 0.14 -0.55 8.34 8.28 2dy8A12 PHE 281 HA 0.04 0.13 0.68 -0.75 4.62 4.71 2dy8A12 PHE 281 HB2 0.03 0.12 -0.32 -0.04 3.15 2.95 2dy8A12 PHE 281 HB3 0.05 -0.01 0.17 -0.04 3.06 3.23 2dy8A12 PHE 281 HD2 0.08 -0.02 -0.06 -0.04 7.28 7.24 2dy8A12 PHE 281 HE2 0.13 -0.01 -0.01 -0.04 7.38 7.45 2dy8A12 PHE 281 HZ 0.06 -0.01 -0.00 -0.04 7.32 7.33 2dy8A12 GLU 282 H 0.06 0.17 0.00 -0.55 8.60 8.29 2dy8A12 GLU 282 HA 0.15 0.22 0.88 -0.75 4.29 4.78 2dy8A12 GLU 282 HB2 0.09 -0.04 -0.01 -0.04 2.09 2.09 2dy8A12 GLU 282 HB3 0.06 0.05 0.07 -0.04 1.99 2.13 2dy8A12 GLU 282 HG2 0.07 0.04 0.09 -0.04 2.34 2.50 2dy8A12 GLU 282 HG3 0.09 0.01 0.14 -0.04 2.34 2.54 2dy8A12 GLU 283 H 0.01 0.10 -0.19 -0.55 8.60 7.97 2dy8A12 GLU 283 HA 0.02 0.21 0.58 -0.75 4.29 4.34 2dy8A12 GLU 283 HB2 -0.15 -0.01 -0.02 -0.04 2.09 1.88 2dy8A12 GLU 283 HB3 -0.09 0.05 0.06 -0.04 1.99 1.97 2dy8A12 GLU 283 HG2 -0.02 0.01 -0.23 -0.04 2.34 2.06 2dy8A12 GLU 283 HG3 -0.08 -0.02 -0.08 -0.04 2.34 2.12 2dy8A12 PHE 284 H 0.18 0.01 -0.36 -0.55 8.34 7.61 2dy8A12 PHE 284 HA -0.10 0.10 0.41 -0.75 4.62 4.27 2dy8A12 PHE 284 HB2 0.04 -0.00 0.06 -0.04 3.15 3.20 2dy8A12 PHE 284 HB3 -0.12 -0.04 0.07 -0.04 3.06 2.94 2dy8A12 PHE 284 HD2 -0.07 0.02 -0.06 -0.04 7.28 7.12 2dy8A12 PHE 284 HE2 -0.00 0.01 -0.02 -0.04 7.38 7.32 2dy8A12 PHE 284 HZ -0.01 -0.00 -0.02 -0.04 7.32 7.25 2dy8A12 HIS 285 H 0.20 0.08 -0.11 -0.55 8.41 8.03 2dy8A12 HIS 285 HA 0.01 0.16 0.58 -0.75 4.63 4.62 2dy8A12 HIS 285 HB2 -0.11 -0.03 0.15 -0.04 3.26 3.23 2dy8A12 HIS 285 HB3 -0.40 -0.01 0.07 -0.04 3.20 2.82 2dy8A12 HIS 285 HD2 -0.20 -0.01 -0.01 -0.04 6.97 6.71 2dy8A12 HIS 285 HE1 -0.11 0.03 -0.05 -0.04 7.75 7.57 2dy8A12 VAL 286 H 0.17 0.37 -0.04 -0.55 8.24 8.19 2dy8A12 VAL 286 HA 0.24 0.21 0.84 -0.75 4.13 4.66 2dy8A12 VAL 286 HB 0.12 -0.04 -0.01 -0.04 2.12 2.15 2dy8A12 VAL 286 HG13 0.11 0.03 -0.02 -0.04 0.97 1.05 2dy8A12 VAL 286 HG23 0.08 0.06 -0.41 -0.04 0.95 0.64 2dy8A12 PRO 287 HA 0.19 -0.04 0.29 -0.51 4.44 4.37 2dy8A12 PRO 287 HB2 -0.12 0.01 -0.18 -0.04 2.28 1.95 2dy8A12 PRO 287 HB3 -0.31 -0.01 -0.06 -0.04 2.02 1.60 2dy8A12 PRO 287 HG2 0.14 0.07 -0.06 -0.04 2.03 2.15 2dy8A12 PRO 287 HG3 0.30 -0.01 -0.06 -0.04 2.03 2.22 2dy8A12 PRO 287 HD2 0.24 0.18 0.14 -0.04 3.68 4.21 2dy8A12 PRO 287 HD3 0.56 0.19 0.11 -0.04 3.65 4.47 2dy8A12 GLU 288 H -0.11 0.21 0.01 -0.55 8.60 8.17 2dy8A12 GLU 288 HA 0.00 0.15 0.66 -0.75 4.29 4.34 2dy8A12 GLU 288 HB2 -0.03 0.29 0.20 -0.04 2.09 2.51 2dy8A12 GLU 288 HB3 -0.08 -0.03 0.06 -0.04 1.99 1.90 2dy8A12 GLU 288 HG2 0.01 0.01 0.06 -0.04 2.34 2.38 2dy8A12 GLU 288 HG3 -0.02 -0.07 0.05 -0.04 2.34 2.26 2dy8A12 ARG 289 H -0.20 0.04 0.16 -0.55 8.46 7.91 2dy8A12 ARG 289 HA -0.09 0.06 0.37 -0.75 4.34 3.93 2dy8A12 ARG 289 HB2 -0.10 0.01 0.11 -0.04 1.90 1.88 2dy8A12 ARG 289 HB3 -0.08 0.24 -0.19 -0.04 1.80 1.72 2dy8A12 ARG 289 HG2 -0.15 -0.19 -0.14 -0.04 1.67 1.15 2dy8A12 ARG 289 HG3 -0.17 0.14 -0.29 -0.04 1.67 1.32 2dy8A12 ARG 289 HD2 -0.09 0.06 -0.08 -0.04 3.22 3.06 2dy8A12 ARG 289 HD3 -0.08 0.05 -0.16 -0.04 3.22 2.98 2dy8A12 ILE 290 H -0.18 0.16 0.09 -0.55 8.25 7.77 2dy8A12 ILE 290 HA -0.56 0.29 0.87 -0.75 4.18 4.03 2dy8A12 ILE 290 HB -1.08 0.03 -0.04 -0.04 1.89 0.76 2dy8A12 ILE 290 HG12 -0.08 -0.08 -0.21 -0.04 1.49 1.08 2dy8A12 ILE 290 HG13 0.10 0.02 -0.19 -0.04 1.21 1.10 2dy8A12 ILE 290 HG23 -2.09 0.07 -0.02 -0.04 0.93 -1.14 2dy8A12 ILE 290 HD13 -0.12 0.04 -0.26 -0.04 0.88 0.49 2dy8A12 ILE 291 H -0.68 0.39 0.26 -0.55 8.25 7.67 2dy8A12 ILE 291 HA -0.25 0.21 0.86 -0.75 4.18 4.25 2dy8A12 ILE 291 HB -0.27 0.01 -0.09 -0.04 1.89 1.50 2dy8A12 ILE 291 HG12 -0.62 -0.05 -0.01 -0.04 1.49 0.77 2dy8A12 ILE 291 HG13 -0.44 0.02 -0.22 -0.04 1.21 0.52 2dy8A12 ILE 291 HG23 -0.21 0.00 -0.16 -0.04 0.93 0.52 2dy8A12 ILE 291 HD13 -0.44 0.08 -0.39 -0.04 0.88 0.09 2dy8A12 ASP 292 H -0.66 0.10 0.30 -0.55 8.40 7.59 2dy8A12 ASP 292 HA 0.05 0.20 0.64 -0.75 4.63 4.76 2dy8A12 ASP 292 HB2 -0.05 0.10 -0.33 -0.04 2.71 2.39 2dy8A12 ASP 292 HB3 -0.13 -0.07 -0.06 -0.04 2.70 2.40 2dy8A12 SER 293 H 0.37 0.26 0.22 -0.55 8.46 8.76 2dy8A12 SER 293 HA 0.69 0.09 1.16 -0.75 4.49 5.67 2dy8A12 SER 293 HB2 0.41 -0.02 0.01 -0.04 3.95 4.30 2dy8A12 SER 293 HB3 0.03 0.03 -0.02 -0.04 3.93 3.92 2dy8A12 GLN 294 H 0.47 0.85 0.36 -0.55 8.47 9.62 2dy8A12 GLN 294 HA -0.12 0.18 0.87 -0.75 4.36 4.53 2dy8A12 GLN 294 HB2 -1.91 -0.01 -0.22 -0.04 2.15 -0.03 2dy8A12 GLN 294 HB3 -0.62 -0.06 0.20 -0.04 2.02 1.50 2dy8A12 GLN 294 HG2 -0.57 -0.03 -0.03 -0.04 2.40 1.73 2dy8A12 GLN 294 HG3 -0.30 0.01 -0.08 -0.04 2.39 1.97 2dy8A12 GLN 294 HE21 -0.26 -0.02 -0.04 -0.04 6.97 6.61 2dy8A12 GLN 294 HE22 -0.22 0.02 -0.03 -0.04 7.69 7.42 2dy8A12 ARG 295 H 0.04 0.22 0.02 -0.55 8.46 8.20 2dy8A12 ARG 295 HA 0.02 0.14 0.98 -0.75 4.34 4.73 2dy8A12 ARG 295 HB2 0.11 -0.05 0.05 -0.04 1.90 1.97 2dy8A12 ARG 295 HB3 0.04 0.04 0.19 -0.04 1.80 2.03 2dy8A12 ARG 295 HG2 0.02 0.02 -0.13 -0.04 1.67 1.54 2dy8A12 ARG 295 HG3 0.04 -0.01 -0.05 -0.04 1.67 1.61 2dy8A12 ARG 295 HD2 0.02 0.00 -0.10 -0.04 3.22 3.09 2dy8A12 ARG 295 HD3 0.01 0.00 -0.32 -0.04 3.22 2.87 2dy8A12 ALA 296 H -0.03 0.76 0.33 -0.55 8.40 8.91 2dy8A12 ALA 296 HA -0.03 0.13 0.75 -0.75 4.34 4.43 2dy8A12 ALA 296 HB3 -0.06 0.02 0.07 -0.04 1.41 1.41 2dy8A12 SER 297 H -0.02 0.19 0.19 -0.55 8.46 8.28 2dy8A12 SER 297 HA -0.01 0.04 0.80 -0.75 4.49 4.57 2dy8A12 SER 297 HB2 -0.01 0.00 0.08 -0.04 3.95 3.98 2dy8A12 SER 297 HB3 -0.01 0.05 0.09 -0.04 3.93 4.02 2dy8A12 LEU 298 H -0.01 0.43 0.51 -0.55 8.37 8.76 2dy8A12 LEU 298 HA -0.01 0.22 0.74 -0.75 4.35 4.54 2dy8A12 LEU 298 HB2 -0.01 0.15 -0.15 -0.04 1.64 1.59 2dy8A12 LEU 298 HB3 -0.01 -0.04 -0.03 -0.04 1.64 1.53 2dy8A12 LEU 298 HG -0.01 -0.13 -0.24 -0.04 1.64 1.22 2dy8A12 LEU 298 HD13 -0.01 0.01 -0.25 -0.04 0.93 0.64 2dy8A12 LEU 298 HD23 -0.01 0.03 -0.08 -0.04 0.89 0.79 2dy8A12 GLU 299 H -0.01 0.28 0.23 -0.55 8.60 8.56 2dy8A12 GLU 299 HA -0.00 0.04 0.38 -0.75 4.29 3.95 2dy8A12 GLU 299 HB2 -0.01 0.24 0.34 -0.04 2.09 2.61 2dy8A12 GLU 299 HB3 -0.00 -0.01 0.09 -0.04 1.99 2.02 2dy8A12 GLU 299 HG2 -0.01 -0.15 -0.49 -0.04 2.34 1.65 2dy8A12 GLU 299 HG3 -0.01 0.22 -0.68 -0.04 2.34 1.82 2dy8A12 ASP 300 H -0.00 0.11 -0.85 -0.55 8.40 7.11 2dy8A12 ASP 300 HA -0.00 0.15 0.44 -0.75 4.63 4.47 2dy8A12 ASP 300 HB2 -0.00 0.04 0.09 -0.04 2.71 2.80 2dy8A12 ASP 300 HB3 -0.00 0.08 0.04 -0.04 2.70 2.77 2dy8A12 GLY 301 H -0.00 -0.16 -0.63 -0.55 8.43 7.09 2dy8A12 GLY 301 HA2 -0.00 0.06 0.21 -0.51 4.01 3.76 2dy8A12 GLY 301 HA3 -0.00 0.23 0.78 -0.51 4.01 4.51 2dy8A12 THR 302 H -0.00 -0.14 0.06 -0.55 8.28 7.65 2dy8A12 THR 302 HA -0.00 0.19 0.53 -0.75 4.39 4.35 2dy8A12 THR 302 HB -0.00 -0.00 -0.06 -0.04 4.32 4.22 2dy8A12 THR 302 HG23 -0.00 0.04 0.14 -0.04 1.22 1.35 2dy8A12 SER 303 H -0.00 0.32 0.23 -0.55 8.46 8.45 2dy8A12 SER 303 HA -0.01 -0.16 0.88 -0.75 4.49 4.45 2dy8A12 SER 303 HB2 -0.00 0.22 -0.05 -0.04 3.95 4.08 2dy8A12 SER 303 HB3 -0.00 -0.04 -0.02 -0.04 3.93 3.82 2dy8A12 GLN 304 H -0.01 0.79 0.23 -0.55 8.47 8.93 2dy8A12 GLN 304 HA -0.00 0.11 0.91 -0.75 4.36 4.63 2dy8A12 GLN 304 HB2 -0.01 0.01 -0.01 -0.04 2.15 2.09 2dy8A12 GLN 304 HB3 -0.02 0.00 0.15 -0.04 2.02 2.10 2dy8A12 GLN 304 HG2 -0.04 -0.02 -0.09 -0.04 2.40 2.21 2dy8A12 GLN 304 HG3 -0.00 0.04 -0.18 -0.04 2.39 2.21 2dy8A12 GLN 304 HE21 -0.00 -0.01 -0.10 -0.04 6.97 6.81 2dy8A12 GLN 304 HE22 -0.00 0.02 -0.05 -0.04 7.69 7.62 2dy8A12 LEU 305 H -0.00 0.17 0.20 -0.55 8.37 8.20 2dy8A12 LEU 305 HA 0.03 0.16 0.91 -0.75 4.35 4.69 2dy8A12 LEU 305 HB2 -0.01 0.07 -0.01 -0.04 1.64 1.65 2dy8A12 LEU 305 HB3 -0.03 -0.06 0.16 -0.04 1.64 1.68 2dy8A12 LEU 305 HG -0.13 -0.20 -0.23 -0.04 1.64 1.04 2dy8A12 LEU 305 HD13 0.11 0.00 -0.05 -0.04 0.93 0.96 2dy8A12 LEU 305 HD23 -0.13 0.03 -0.07 -0.04 0.89 0.67 2dy8A12 GLN 306 H 0.14 0.36 0.13 -0.55 8.47 8.55 2dy8A12 GLN 306 HA 0.18 -0.12 0.98 -0.75 4.36 4.64 2dy8A12 GLN 306 HB2 -0.01 0.18 0.03 -0.04 2.15 2.30 2dy8A12 GLN 306 HB3 0.30 -0.02 -0.12 -0.04 2.02 2.14 2dy8A12 GLN 306 HG2 0.12 -0.09 -0.15 -0.04 2.40 2.23 2dy8A12 GLN 306 HG3 0.04 -0.01 -0.45 -0.04 2.39 1.93 2dy8A12 GLN 306 HE21 0.19 -0.22 -0.41 -0.04 6.97 6.49 2dy8A12 GLN 306 HE22 0.16 0.10 -0.22 -0.04 7.69 7.68 2dy8A12 TYR 307 H 0.38 0.60 0.22 -0.55 8.29 8.94 2dy8A12 TYR 307 HA 0.45 0.12 1.10 -0.75 4.56 5.47 2dy8A12 TYR 307 HB2 0.13 -0.08 0.02 -0.04 3.06 3.08 2dy8A12 TYR 307 HB3 -0.07 0.09 -0.08 -0.04 2.98 2.88 2dy8A12 TYR 307 HD2 0.35 0.05 -0.21 -0.04 7.15 7.29 2dy8A12 TYR 307 HE2 0.25 0.04 -0.05 -0.04 6.85 7.04 2dy8A12 LEU 308 H -0.64 0.72 0.37 -0.55 8.37 8.28 2dy8A12 LEU 308 HA -1.08 0.14 0.71 -0.75 4.35 3.37 2dy8A12 LEU 308 HB2 -3.84 -0.00 0.01 -0.04 1.64 -2.24 2dy8A12 LEU 308 HB3 -1.12 -0.32 0.28 -0.04 1.64 0.44 2dy8A12 LEU 308 HG -0.82 0.04 -0.17 -0.04 1.64 0.65 2dy8A12 LEU 308 HD13 -1.54 -0.03 -0.31 -0.04 0.93 -1.00 2dy8A12 LEU 308 HD23 -0.50 -0.01 -0.14 -0.04 0.89 0.20 2dy8A12 VAL 309 H -0.62 0.54 0.40 -0.55 8.24 8.02 2dy8A12 VAL 309 HA -0.57 0.31 1.04 -0.75 4.13 4.16 2dy8A12 VAL 309 HB -1.47 -0.03 -0.02 -0.04 2.12 0.56 2dy8A12 VAL 309 HG13 -0.71 0.03 -0.07 -0.04 0.97 0.18 2dy8A12 VAL 309 HG23 -0.30 -0.02 -0.39 -0.04 0.95 0.20 2dy8A12 LYS 310 H -0.50 0.40 0.19 -0.55 8.42 7.96 2dy8A12 LYS 310 HA -0.40 0.12 0.90 -0.75 4.32 4.19 2dy8A12 LYS 310 HB2 -0.25 0.02 0.14 -0.04 1.87 1.73 2dy8A12 LYS 310 HB3 -0.16 0.03 0.07 -0.04 1.79 1.69 2dy8A12 LYS 310 HG2 -0.28 0.03 -0.18 -0.04 1.46 0.99 2dy8A12 LYS 310 HG3 -0.25 0.05 -0.17 -0.04 1.46 1.05 2dy8A12 LYS 310 HD2 -0.12 0.01 -0.03 -0.04 1.69 1.51 2dy8A12 LYS 310 HD3 -0.11 -0.06 -0.00 -0.04 1.68 1.47 2dy8A12 LYS 310 HE2 -0.13 0.01 -0.07 -0.04 2.99 2.76 2dy8A12 LYS 310 HE3 -0.14 0.04 -0.08 -0.04 2.99 2.77 2dy8A12 TRP 311 H -0.79 0.18 -0.07 -0.55 7.97 6.74 2dy8A12 TRP 311 HA 0.02 0.01 0.31 -0.75 4.62 4.20 2dy8A12 TRP 311 HB2 0.05 -0.01 -0.03 -0.04 3.23 3.20 2dy8A12 TRP 311 HB3 0.11 0.10 -0.07 -0.04 3.23 3.32 2dy8A12 TRP 311 HD1 0.01 0.13 -0.11 -0.04 7.22 7.21 2dy8A12 TRP 311 HE1 -0.02 0.02 -0.06 -0.04 10.20 10.10 2dy8A12 TRP 311 HE3 0.05 0.08 -0.76 -0.04 7.59 6.93 2dy8A12 TRP 311 HZ2 0.00 0.00 -0.14 -0.04 7.44 7.27 2dy8A12 TRP 311 HZ3 0.04 0.07 -0.13 -0.04 7.13 7.06 2dy8A12 TRP 311 HH2 0.02 -0.04 -0.10 -0.04 7.19 7.03 2dy8A12 ARG 312 H 0.24 0.43 0.28 -0.55 8.46 8.85 2dy8A12 ARG 312 HA 0.05 -0.06 0.38 -0.75 4.34 3.96 2dy8A12 ARG 312 HB2 0.09 0.07 0.13 -0.04 1.90 2.14 2dy8A12 ARG 312 HB3 0.10 0.06 0.07 -0.04 1.80 1.99 2dy8A12 ARG 312 HG2 0.03 -0.07 0.03 -0.04 1.67 1.62 2dy8A12 ARG 312 HG3 0.02 -0.02 0.08 -0.04 1.67 1.71 2dy8A12 ARG 312 HD2 0.01 0.03 0.02 -0.04 3.22 3.23 2dy8A12 ARG 312 HD3 0.01 0.06 -0.02 -0.04 3.22 3.23 2dy8A12 ARG 313 H 0.03 0.07 0.16 -0.55 8.46 8.17 2dy8A12 ARG 313 HA 0.02 -0.02 0.30 -0.75 4.34 3.89 2dy8A12 ARG 313 HB2 0.06 0.23 -0.47 -0.04 1.90 1.69 2dy8A12 ARG 313 HB3 0.04 -0.04 0.19 -0.04 1.80 1.95 2dy8A12 ARG 313 HG2 0.01 -0.03 0.05 -0.04 1.67 1.66 2dy8A12 ARG 313 HG3 0.01 0.03 -0.10 -0.04 1.67 1.57 2dy8A12 ARG 313 HD2 0.01 0.02 -0.01 -0.04 3.22 3.20 2dy8A12 ARG 313 HD3 0.01 -0.02 0.02 -0.04 3.22 3.19 2dy8A12 LEU 314 H 0.04 0.01 -0.17 -0.55 8.37 7.70 2dy8A12 LEU 314 HA 0.12 0.13 0.23 -0.75 4.35 4.07 2dy8A12 LEU 314 HB2 0.03 -0.26 0.10 -0.04 1.64 1.47 2dy8A12 LEU 314 HB3 0.01 0.12 0.01 -0.04 1.64 1.74 2dy8A12 LEU 314 HG 0.01 -0.02 0.03 -0.04 1.64 1.61 2dy8A12 LEU 314 HD13 -0.01 -0.04 0.08 -0.04 0.93 0.91 2dy8A12 LEU 314 HD23 -0.02 0.03 0.00 -0.04 0.89 0.87 2dy8A12 ASN 315 H 0.10 0.38 0.37 -0.55 8.53 8.84 2dy8A12 ASN 315 HA 0.03 -0.05 0.31 -0.75 4.76 4.30 2dy8A12 ASN 315 HB2 0.08 0.08 0.17 -0.04 2.88 3.16 2dy8A12 ASN 315 HB3 0.11 -0.01 0.17 -0.04 2.79 3.02 2dy8A12 ASN 315 HD21 0.05 -0.00 0.02 -0.04 7.03 7.05 2dy8A12 ASN 315 HD22 0.09 -0.02 -0.03 -0.04 7.74 7.74 2dy8A12 TYR 316 H -0.04 0.09 0.24 -0.55 8.29 8.03 2dy8A12 TYR 316 HA 0.01 -0.04 0.34 -0.75 4.56 4.12 2dy8A12 TYR 316 HB2 0.02 -0.05 -0.68 -0.04 3.06 2.31 2dy8A12 TYR 316 HB3 0.02 0.07 0.22 -0.04 2.98 3.25 2dy8A12 TYR 316 HD2 0.01 0.01 -0.03 -0.04 7.15 7.11 2dy8A12 TYR 316 HE2 0.01 -0.01 -0.00 -0.04 6.85 6.80 2dy8A12 ASP 317 H 0.07 0.17 -0.06 -0.55 8.40 8.03 2dy8A12 ASP 317 HA 0.03 -0.11 0.30 -0.75 4.63 4.11 2dy8A12 ASP 317 HB2 0.07 -0.06 -0.08 -0.04 2.71 2.59 2dy8A12 ASP 317 HB3 0.08 0.20 -0.03 -0.04 2.70 2.91 2dy8A12 GLU 318 H 0.08 -0.04 -0.22 -0.55 8.60 7.87 2dy8A12 GLU 318 HA 0.09 0.27 0.77 -0.75 4.29 4.67 2dy8A12 GLU 318 HB2 0.15 -0.05 0.08 -0.04 2.09 2.23 2dy8A12 GLU 318 HB3 0.12 0.27 -0.12 -0.04 1.99 2.23 2dy8A12 GLU 318 HG2 0.12 -0.19 -0.30 -0.04 2.34 1.92 2dy8A12 GLU 318 HG3 0.19 -0.02 -0.20 -0.04 2.34 2.26 2dy8A12 ALA 319 H 0.00 -0.07 -0.14 -0.55 8.40 7.64 2dy8A12 ALA 319 HA -0.17 -0.11 0.49 -0.75 4.34 3.79 2dy8A12 ALA 319 HB3 -0.23 0.04 0.03 -0.04 1.41 1.21 2dy8A12 THR 320 H -0.31 0.27 0.33 -0.55 8.28 8.03 2dy8A12 THR 320 HA -0.01 0.18 0.70 -0.75 4.39 4.51 2dy8A12 THR 320 HB 0.22 -0.11 0.19 -0.04 4.32 4.58 2dy8A12 THR 320 HG23 0.18 0.13 -0.08 -0.04 1.22 1.40 2dy8A12 TRP 321 H 0.29 0.20 0.16 -0.55 7.97 8.07 2dy8A12 TRP 321 HA 0.01 0.10 0.80 -0.75 4.62 4.78 2dy8A12 TRP 321 HB2 0.05 0.01 0.10 -0.04 3.23 3.35 2dy8A12 TRP 321 HB3 0.05 0.01 -0.12 -0.04 3.23 3.12 2dy8A12 TRP 321 HD1 0.02 0.03 -0.09 -0.04 7.22 7.13 2dy8A12 TRP 321 HE1 -0.00 0.04 -0.12 -0.04 10.20 10.08 2dy8A12 TRP 321 HE3 0.07 -0.04 -0.58 -0.04 7.59 7.00 2dy8A12 TRP 321 HZ2 -0.01 0.04 -0.17 -0.04 7.44 7.27 2dy8A12 TRP 321 HZ3 0.13 0.07 0.17 -0.04 7.13 7.46 2dy8A12 TRP 321 HH2 0.02 -0.02 -0.76 -0.04 7.19 6.38 2dy8A12 GLU 322 H 0.35 0.45 0.11 -0.55 8.60 8.96 2dy8A12 GLU 322 HA 0.24 0.18 0.78 -0.75 4.29 4.74 2dy8A12 GLU 322 HB2 0.18 0.09 -0.02 -0.04 2.09 2.29 2dy8A12 GLU 322 HB3 0.24 -0.06 0.04 -0.04 1.99 2.18 2dy8A12 GLU 322 HG2 0.31 0.15 0.06 -0.04 2.34 2.82 2dy8A12 GLU 322 HG3 0.59 -0.02 -0.35 -0.04 2.34 2.51 2dy8A12 ASN 323 H 0.14 0.18 0.20 -0.55 8.53 8.51 2dy8A12 ASN 323 HA 0.09 0.32 0.71 -0.75 4.76 5.13 2dy8A12 ASN 323 HB2 0.07 -0.06 0.29 -0.04 2.88 3.14 2dy8A12 ASN 323 HB3 0.04 -0.04 0.19 -0.04 2.79 2.94 2dy8A12 ASN 323 HD21 0.08 -0.03 0.15 -0.04 7.03 7.19 2dy8A12 ASN 323 HD22 0.06 0.09 0.08 -0.04 7.74 7.93 2dy8A12 ALA 324 H -0.01 0.38 0.03 -0.55 8.40 8.25 2dy8A12 ALA 324 HA -0.14 0.10 0.33 -0.75 4.34 3.87 2dy8A12 ALA 324 HB3 -0.82 0.03 -0.09 -0.04 1.41 0.49 2dy8A12 THR 325 H -0.04 0.01 -0.53 -0.55 8.28 7.18 2dy8A12 THR 325 HA -0.03 0.16 0.44 -0.75 4.39 4.20 2dy8A12 THR 325 HB -0.00 -0.08 0.11 -0.04 4.32 4.31 2dy8A12 THR 325 HG23 0.01 0.02 -0.12 -0.04 1.22 1.09 2dy8A12 ASP 326 H 0.04 0.05 -0.10 -0.55 8.40 7.85 2dy8A12 ASP 326 HA 0.06 0.10 0.42 -0.75 4.63 4.45 2dy8A12 ASP 326 HB2 0.09 -0.03 0.25 -0.04 2.71 2.98 2dy8A12 ASP 326 HB3 0.12 0.07 0.02 -0.04 2.70 2.87 2dy8A12 ILE 327 H 0.10 0.47 -0.11 -0.55 8.25 8.15 2dy8A12 ILE 327 HA 0.13 0.01 0.29 -0.75 4.18 3.86 2dy8A12 ILE 327 HB 0.12 0.02 -0.02 -0.04 1.89 1.96 2dy8A12 ILE 327 HG12 0.15 -0.00 -0.07 -0.04 1.49 1.53 2dy8A12 ILE 327 HG13 0.04 0.07 -0.12 -0.04 1.21 1.15 2dy8A12 ILE 327 HG23 0.09 0.03 -0.14 -0.04 0.93 0.87 2dy8A12 ILE 327 HD13 0.19 -0.00 -0.09 -0.04 0.88 0.93 2dy8A12 VAL 328 H 0.04 0.18 -0.81 -0.55 8.24 7.10 2dy8A12 VAL 328 HA 0.08 -0.02 0.28 -0.75 4.13 3.71 2dy8A12 VAL 328 HB 0.01 0.16 0.25 -0.04 2.12 2.50 2dy8A12 VAL 328 HG13 0.02 -0.03 -0.12 -0.04 0.97 0.80 2dy8A12 VAL 328 HG23 -0.01 -0.06 0.02 -0.04 0.95 0.87 2dy8A12 LYS 329 H 0.05 0.40 -0.16 -0.55 8.42 8.15 2dy8A12 LYS 329 HA 0.04 0.04 0.48 -0.75 4.32 4.13 2dy8A12 LYS 329 HB2 0.03 -0.05 0.09 -0.04 1.87 1.90 2dy8A12 LYS 329 HB3 0.05 0.02 0.21 -0.04 1.79 2.03 2dy8A12 LYS 329 HG2 0.04 0.05 -0.18 -0.04 1.46 1.33 2dy8A12 LYS 329 HG3 0.03 -0.04 0.01 -0.04 1.46 1.42 2dy8A12 LYS 329 HD2 0.04 -0.04 0.01 -0.04 1.69 1.67 2dy8A12 LYS 329 HD3 0.04 0.01 -0.09 -0.04 1.68 1.60 2dy8A12 LYS 329 HE2 0.03 -0.00 -0.01 -0.04 2.99 2.97 2dy8A12 LYS 329 HE3 0.03 -0.04 -0.01 -0.04 2.99 2.93 2dy8A12 LEU 330 H 0.08 0.97 0.13 -0.55 8.37 9.00 2dy8A12 LEU 330 HA 0.08 -0.01 0.39 -0.75 4.35 4.06 2dy8A12 LEU 330 HB2 0.12 0.10 -0.06 -0.04 1.64 1.76 2dy8A12 LEU 330 HB3 0.16 -0.07 -0.01 -0.04 1.64 1.67 2dy8A12 LEU 330 HG 0.13 0.05 0.05 -0.04 1.64 1.84 2dy8A12 LEU 330 HD13 0.08 -0.02 0.01 -0.04 0.93 0.97 2dy8A12 LEU 330 HD23 0.24 -0.02 -0.04 -0.04 0.89 1.03 2dy8A12 ALA 331 H 0.10 0.44 -0.22 -0.55 8.40 8.16 2dy8A12 ALA 331 HA 0.08 0.15 0.79 -0.75 4.34 4.60 2dy8A12 ALA 331 HB3 0.08 -0.06 0.02 -0.04 1.41 1.41 2dy8A12 PRO 332 HA 0.07 0.04 0.60 -0.51 4.44 4.64 2dy8A12 PRO 332 HB2 0.04 -0.09 0.05 -0.04 2.28 2.24 2dy8A12 PRO 332 HB3 0.04 0.23 0.21 -0.04 2.02 2.47 2dy8A12 PRO 332 HG2 0.05 -0.20 0.17 -0.04 2.03 2.00 2dy8A12 PRO 332 HG3 0.04 0.08 0.12 -0.04 2.03 2.23 2dy8A12 PRO 332 HD2 0.06 0.05 0.09 -0.04 3.68 3.85 2dy8A12 PRO 332 HD3 0.06 0.48 -0.35 -0.04 3.65 3.79 2dy8A12 GLU 333 H 0.06 0.25 0.03 -0.55 8.60 8.41 2dy8A12 GLU 333 HA 0.06 0.04 0.34 -0.75 4.29 3.97 2dy8A12 GLU 333 HB2 0.08 0.01 0.07 -0.04 2.09 2.21 2dy8A12 GLU 333 HB3 0.14 0.04 0.01 -0.04 1.99 2.13 2dy8A12 GLU 333 HG2 0.05 0.01 0.07 -0.04 2.34 2.43 2dy8A12 GLU 333 HG3 0.05 -0.01 0.11 -0.04 2.34 2.44 2dy8A12 GLN 334 H 0.09 0.10 -0.72 -0.55 8.47 7.41 2dy8A12 GLN 334 HA 0.13 0.07 0.45 -0.75 4.36 4.26 2dy8A12 GLN 334 HB2 0.07 0.20 0.01 -0.04 2.15 2.39 2dy8A12 GLN 334 HB3 0.02 -0.15 -0.09 -0.04 2.02 1.76 2dy8A12 GLN 334 HG2 -0.00 0.20 -0.03 -0.04 2.40 2.52 2dy8A12 GLN 334 HG3 0.05 -0.09 -0.08 -0.04 2.39 2.23 2dy8A12 GLN 334 HE21 0.06 -0.13 -0.04 -0.04 6.97 6.81 2dy8A12 GLN 334 HE22 0.06 0.11 0.01 -0.04 7.69 7.83 2dy8A12 VAL 335 H 0.15 0.60 0.01 -0.55 8.24 8.45 2dy8A12 VAL 335 HA 0.48 -0.06 0.30 -0.75 4.13 4.11 2dy8A12 VAL 335 HB 0.16 0.23 0.17 -0.04 2.12 2.63 2dy8A12 VAL 335 HG13 0.19 -0.02 -0.13 -0.04 0.97 0.98 2dy8A12 VAL 335 HG23 0.32 -0.04 -0.21 -0.04 0.95 0.98 2dy8A12 LYS 336 H 0.12 0.83 -0.29 -0.55 8.42 8.52 2dy8A12 LYS 336 HA 0.05 0.01 0.38 -0.75 4.32 4.00 2dy8A12 LYS 336 HB2 0.02 -0.02 0.01 -0.04 1.87 1.83 2dy8A12 LYS 336 HB3 0.01 0.09 0.09 -0.04 1.79 1.94 2dy8A12 LYS 336 HG2 -0.16 0.01 -0.10 -0.04 1.46 1.18 2dy8A12 LYS 336 HG3 -0.07 -0.04 -0.15 -0.04 1.46 1.16 2dy8A12 LYS 336 HD2 -0.02 -0.01 -0.03 -0.04 1.69 1.59 2dy8A12 LYS 336 HD3 -0.04 -0.01 -0.04 -0.04 1.68 1.55 2dy8A12 LYS 336 HE2 -0.08 0.01 -0.05 -0.04 2.99 2.82 2dy8A12 LYS 336 HE3 -0.04 -0.01 -0.04 -0.04 2.99 2.86 2dy8A12 HIS 337 H 0.13 0.61 -0.04 -0.55 8.41 8.56 2dy8A12 HIS 337 HA 0.03 -0.01 0.41 -0.75 4.63 4.31 2dy8A12 HIS 337 HB2 0.05 0.28 0.38 -0.04 3.26 3.94 2dy8A12 HIS 337 HB3 0.05 -0.05 0.05 -0.04 3.20 3.21 2dy8A12 HIS 337 HD2 0.02 -0.02 0.06 -0.04 6.97 6.98 2dy8A12 HIS 337 HE1 0.01 -0.03 0.01 -0.04 7.75 7.71 2dy8A12 PHE 338 H 0.29 1.01 -0.14 -0.55 8.34 8.94 2dy8A12 PHE 338 HA -0.02 0.01 0.37 -0.75 4.62 4.23 2dy8A12 PHE 338 HB2 -0.05 -0.13 0.02 -0.04 3.15 2.94 2dy8A12 PHE 338 HB3 0.02 0.07 0.14 -0.04 3.06 3.26 2dy8A12 PHE 338 HD2 -0.19 0.02 -0.07 -0.04 7.28 7.00 2dy8A12 PHE 338 HE2 -1.87 -0.01 -0.18 -0.04 7.38 5.28 2dy8A12 PHE 338 HZ -0.40 -0.11 -0.42 -0.04 7.32 6.35 2dy8A12 GLN 339 H 0.05 0.79 -0.16 -0.55 8.47 8.60 2dy8A12 GLN 339 HA -0.40 -0.08 0.38 -0.75 4.36 3.51 2dy8A12 GLN 339 HB2 0.02 0.20 0.34 -0.04 2.15 2.68 2dy8A12 GLN 339 HB3 -0.03 -0.05 -0.01 -0.04 2.02 1.88 2dy8A12 GLN 339 HG2 0.14 -0.06 0.01 -0.04 2.40 2.45 2dy8A12 GLN 339 HG3 0.09 -0.07 -0.05 -0.04 2.39 2.31 2dy8A12 GLN 339 HE21 0.16 -0.06 -0.04 -0.04 6.97 6.99 2dy8A12 GLN 339 HE22 0.05 -0.02 -0.02 -0.04 7.69 7.66 2dy8A12 ASN 340 H -0.03 0.50 -0.31 -0.55 8.53 8.15 2dy8A12 ASN 340 HA -0.04 0.04 0.55 -0.75 4.76 4.55 2dy8A12 ASN 340 HB2 -0.02 0.15 0.17 -0.04 2.88 3.14 2dy8A12 ASN 340 HB3 0.01 -0.00 -0.02 -0.04 2.79 2.73 2dy8A12 ASN 340 HD21 -0.04 0.05 -0.07 -0.04 7.03 6.93 2dy8A12 ASN 340 HD22 -0.04 -0.05 -0.04 -0.04 7.74 7.57 2dy8A12 ARG 341 H 0.02 0.69 0.04 -0.55 8.46 8.65 2dy8A12 ARG 341 HA 0.02 0.01 0.29 -0.75 4.34 3.91 2dy8A12 ARG 341 HB2 0.09 0.07 0.20 -0.04 1.90 2.21 2dy8A12 ARG 341 HB3 0.06 -0.04 -0.04 -0.04 1.80 1.73 2dy8A12 ARG 341 HG2 0.09 -0.02 0.06 -0.04 1.67 1.77 2dy8A12 ARG 341 HG3 0.09 -0.06 -0.04 -0.04 1.67 1.62 2dy8A12 ARG 341 HD2 0.03 -0.03 -0.01 -0.04 3.22 3.17 2dy8A12 ARG 341 HD3 0.03 0.03 0.02 -0.04 3.22 3.26 2dy8A12 GLU 342 H -0.14 0.47 -0.33 -0.55 8.60 8.04 2dy8A12 GLU 342 HA -0.04 -0.05 0.28 -0.75 4.29 3.72 2dy8A12 GLU 342 HB2 -0.38 0.04 0.07 -0.04 2.09 1.77 2dy8A12 GLU 342 HB3 -0.18 0.16 -0.03 -0.04 1.99 1.90 2dy8A12 GLU 342 HG2 -0.11 -0.04 -0.05 -0.04 2.34 2.10 2dy8A12 GLU 342 HG3 -0.06 -0.02 -0.10 -0.04 2.34 2.13 2dy8A12 ASN 343 H -0.05 0.37 -0.72 -0.55 8.53 7.57 2dy8A12 ASN 343 HA -0.02 -0.02 0.57 -0.75 4.76 4.53 2dy8A12 ASN 343 HB2 -0.03 -0.06 0.09 -0.04 2.88 2.83 2dy8A12 ASN 343 HB3 -0.03 0.21 0.22 -0.04 2.79 3.16 2dy8A12 ASN 343 HD21 -0.01 -0.05 0.03 -0.04 7.03 6.96 2dy8A12 ASN 343 HD22 -0.02 -0.02 0.04 -0.04 7.74 7.70 2dy8A12 SER 344 H -0.01 0.39 -0.32 -0.55 8.46 7.98 2dy8A12 SER 344 HA -0.00 0.03 0.52 -0.75 4.49 4.29 2dy8A12 SER 344 HB2 0.00 0.11 -0.09 -0.04 3.95 3.93 2dy8A12 SER 344 HB3 0.00 0.26 -0.00 -0.04 3.93 4.15 2dy8A12 LYS 345 H -0.00 0.11 0.10 -0.55 8.42 8.07 2dy8A12 LYS 345 HA 0.00 0.09 0.61 -0.75 4.32 4.27 2dy8A12 LYS 345 HB2 0.00 0.03 0.18 -0.04 1.87 2.04 2dy8A12 LYS 345 HB3 0.00 -0.02 0.08 -0.04 1.79 1.80 2dy8A12 LYS 345 HG2 0.00 -0.03 0.04 -0.04 1.46 1.43 2dy8A12 LYS 345 HG3 0.01 -0.03 0.10 -0.04 1.46 1.49 2dy8A12 LYS 345 HD2 0.01 0.08 0.02 -0.04 1.69 1.75 2dy8A12 LYS 345 HD3 0.00 0.00 0.05 -0.04 1.68 1.70 2dy8A12 LYS 345 HE2 0.01 -0.03 0.02 -0.04 2.99 2.95 2dy8A12 LYS 345 HE3 0.01 0.01 0.03 -0.04 2.99 2.99 2dy8A12 ILE 346 H 0.00 0.15 0.13 -0.55 8.25 7.99 2dy8A12 ILE 346 HA 0.00 0.21 0.72 -0.75 4.18 4.37 2dy8A12 ILE 346 HB 0.00 -0.03 0.13 -0.04 1.89 1.95 2dy8A12 ILE 346 HG12 0.00 0.06 -0.00 -0.04 1.49 1.51 2dy8A12 ILE 346 HG13 0.00 -0.02 0.02 -0.04 1.21 1.16 2dy8A12 ILE 346 HG23 0.00 -0.00 0.10 -0.04 0.93 0.99 2dy8A12 ILE 346 HD13 0.00 0.01 -0.20 -0.04 0.88 0.66 2dy8A12 LEU 347 H 0.00 0.09 -0.53 -0.55 8.37 7.38 2dy8A12 LEU 347 HA 0.00 0.25 0.67 -0.75 4.35 4.52 2dy8A12 LEU 347 HB2 0.00 -0.07 -0.09 -0.04 1.64 1.44 2dy8A12 LEU 347 HB3 0.00 0.02 0.03 -0.04 1.64 1.65 2dy8A12 LEU 347 HG 0.00 0.16 -0.10 -0.04 1.64 1.66 2dy8A12 LEU 347 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.84 2dy8A12 LEU 347 HD23 0.00 -0.00 0.03 -0.04 0.89 0.88