============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 3 0.840 63.178 8.016 -5.654 -99.200 -91.000 TRP 28 1.040 61.062 12.678 -3.461 -99.200 -91.000 TRP6 28 1.020 61.401 14.789 -4.497 -99.200 -91.000 PHE 29 1.000 54.303 13.608 1.229 -99.200 -91.000 HIS 30 0.900 52.234 11.123 -7.123 -99.200 -91.000 TYR 41 0.840 55.277 21.675 -8.067 -99.200 -91.000 TRP 52 1.040 54.997 21.319 1.422 -99.200 -91.000 TRP6 52 1.020 54.894 18.977 1.296 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dx8A1 PRO 337 HA -0.01 -0.16 0.17 -0.51 4.44 3.93 2dx8A1 PRO 337 HB2 -0.01 0.05 0.11 -0.04 2.28 2.39 2dx8A1 PRO 337 HB3 -0.00 -0.04 0.03 -0.04 2.02 1.97 2dx8A1 PRO 337 HG2 -0.01 0.02 0.03 -0.04 2.03 2.03 2dx8A1 PRO 337 HG3 -0.00 -0.01 0.03 -0.04 2.03 2.00 2dx8A1 PRO 337 HD2 -0.01 0.01 0.02 -0.04 3.68 3.65 2dx8A1 PRO 337 HD3 -0.01 -0.03 0.03 -0.04 3.65 3.60 2dx8A1 VAL 338 H -0.03 0.00 0.03 -0.55 8.24 7.69 2dx8A1 VAL 338 HA -0.14 0.12 -0.12 -0.75 4.13 3.23 2dx8A1 VAL 338 HB -0.07 -0.08 0.10 -0.04 2.12 2.03 2dx8A1 VAL 338 HG13 -0.59 0.02 -0.19 -0.04 0.97 0.17 2dx8A1 VAL 338 HG23 -0.08 0.01 0.01 -0.04 0.95 0.85 2dx8A1 TYR 339 H 0.08 0.04 0.06 -0.55 8.29 7.92 2dx8A1 TYR 339 HA 0.02 0.31 0.81 -0.75 4.56 4.95 2dx8A1 TYR 339 HB2 -0.16 -0.08 0.26 -0.04 3.06 3.04 2dx8A1 TYR 339 HB3 -0.01 -0.00 0.07 -0.04 2.98 3.00 2dx8A1 TYR 339 HD2 0.03 -0.00 0.05 -0.04 7.15 7.18 2dx8A1 TYR 339 HE2 0.02 0.00 -0.01 -0.04 6.85 6.82 2dx8A1 PRO 340 HA 0.02 0.03 0.03 -0.51 4.44 4.00 2dx8A1 PRO 340 HB2 -0.00 -0.01 -0.12 -0.04 2.28 2.10 2dx8A1 PRO 340 HB3 0.01 0.22 -0.03 -0.04 2.02 2.18 2dx8A1 PRO 340 HG2 -0.00 0.01 0.02 -0.04 2.03 2.01 2dx8A1 PRO 340 HG3 -0.01 0.29 -0.02 -0.04 2.03 2.25 2dx8A1 PRO 340 HD2 0.05 0.04 0.10 -0.04 3.68 3.83 2dx8A1 PRO 340 HD3 -0.02 0.40 -0.28 -0.04 3.65 3.71 2dx8A1 CYS 341 H -0.02 0.71 0.02 -0.55 8.50 8.66 2dx8A1 CYS 341 HA -0.18 0.20 0.45 -0.75 4.58 4.29 2dx8A1 CYS 341 HB2 -0.39 0.07 0.07 -0.04 2.97 2.67 2dx8A1 CYS 341 HB3 0.05 -0.02 0.14 -0.04 2.97 3.11 2dx8A1 GLY 342 H -0.74 0.59 0.34 -0.55 8.43 8.08 2dx8A1 GLY 342 HA2 -0.19 0.15 0.37 -0.51 4.01 3.84 2dx8A1 GLY 342 HA3 -0.74 -0.02 0.31 -0.51 4.01 3.06 2dx8A1 ILE 343 H 0.05 -0.08 -0.17 -0.55 8.25 7.50 2dx8A1 ILE 343 HA 0.15 0.24 0.84 -0.75 4.18 4.66 2dx8A1 ILE 343 HB 0.22 -0.14 0.05 -0.04 1.89 1.98 2dx8A1 ILE 343 HG12 0.36 0.03 -0.11 -0.04 1.49 1.72 2dx8A1 ILE 343 HG13 0.62 -0.12 -0.09 -0.04 1.21 1.59 2dx8A1 ILE 343 HG23 0.12 0.05 -0.07 -0.04 0.93 0.99 2dx8A1 ILE 343 HD13 0.19 0.09 -0.07 -0.04 0.88 1.04 2dx8A1 CYS 344 H 0.09 -0.11 -0.06 -0.55 8.50 7.87 2dx8A1 CYS 344 HA 0.06 0.31 0.69 -0.75 4.58 4.88 2dx8A1 CYS 344 HB2 0.06 0.08 0.09 -0.04 2.97 3.16 2dx8A1 CYS 344 HB3 0.11 -0.04 -0.03 -0.04 2.97 2.96 2dx8A1 THR 345 H 0.04 0.21 -0.04 -0.55 8.28 7.94 2dx8A1 THR 345 HA 0.01 0.20 0.21 -0.75 4.39 4.06 2dx8A1 THR 345 HB 0.01 -0.02 0.05 -0.04 4.32 4.33 2dx8A1 THR 345 HG23 0.02 0.01 -0.41 -0.04 1.22 0.80 2dx8A1 ASN 346 H 0.09 -0.03 -0.62 -0.55 8.53 7.42 2dx8A1 ASN 346 HA 0.05 0.16 0.57 -0.75 4.76 4.79 2dx8A1 ASN 346 HB2 0.13 -0.07 -0.01 -0.04 2.88 2.88 2dx8A1 ASN 346 HB3 0.06 0.00 0.07 -0.04 2.79 2.88 2dx8A1 ASN 346 HD21 0.02 0.08 0.00 -0.04 7.03 7.09 2dx8A1 ASN 346 HD22 0.04 -0.12 -0.03 -0.04 7.74 7.59 2dx8A1 GLU 347 H 0.06 0.10 0.09 -0.55 8.60 8.31 2dx8A1 GLU 347 HA 0.04 0.20 0.14 -0.75 4.29 3.92 2dx8A1 GLU 347 HB2 0.04 -0.04 -0.03 -0.04 2.09 2.02 2dx8A1 GLU 347 HB3 0.03 -0.01 0.00 -0.04 1.99 1.98 2dx8A1 GLU 347 HG2 0.04 -0.03 0.00 -0.04 2.34 2.31 2dx8A1 GLU 347 HG3 0.04 -0.00 -0.41 -0.04 2.34 1.92 2dx8A1 VAL 348 H 0.00 0.45 0.22 -0.55 8.24 8.36 2dx8A1 VAL 348 HA 0.03 0.06 0.72 -0.75 4.13 4.17 2dx8A1 VAL 348 HB -0.22 0.04 0.14 -0.04 2.12 2.04 2dx8A1 VAL 348 HG13 -0.25 0.00 -0.18 -0.04 0.97 0.50 2dx8A1 VAL 348 HG23 -0.37 -0.01 -0.19 -0.04 0.95 0.34 2dx8A1 ASN 349 H 0.03 0.11 0.08 -0.55 8.53 8.20 2dx8A1 ASN 349 HA -0.11 0.32 1.09 -0.75 4.76 5.31 2dx8A1 ASN 349 HB2 -0.04 -0.14 -0.04 -0.04 2.88 2.62 2dx8A1 ASN 349 HB3 -0.04 0.02 0.15 -0.04 2.79 2.89 2dx8A1 ASN 349 HD21 0.00 0.06 -0.06 -0.04 7.03 6.99 2dx8A1 ASN 349 HD22 -0.01 -0.03 -0.10 -0.04 7.74 7.56 2dx8A1 ASP 350 H -0.09 0.14 0.17 -0.55 8.40 8.07 2dx8A1 ASP 350 HA -0.18 0.18 0.23 -0.75 4.63 4.10 2dx8A1 ASP 350 HB2 -0.07 0.03 -0.00 -0.04 2.71 2.62 2dx8A1 ASP 350 HB3 -0.12 0.07 0.08 -0.04 2.70 2.69 2dx8A1 ASP 351 H -0.05 -0.06 -0.06 -0.55 8.40 7.68 2dx8A1 ASP 351 HA -0.02 0.20 0.60 -0.75 4.63 4.65 2dx8A1 ASP 351 HB2 -0.02 0.04 0.14 -0.04 2.71 2.82 2dx8A1 ASP 351 HB3 -0.02 0.02 0.05 -0.04 2.70 2.70 2dx8A1 GLN 352 H -0.04 0.21 -0.71 -0.55 8.47 7.39 2dx8A1 GLN 352 HA -0.03 0.14 0.60 -0.75 4.36 4.32 2dx8A1 GLN 352 HB2 0.06 0.05 0.04 -0.04 2.15 2.26 2dx8A1 GLN 352 HB3 0.09 0.01 0.02 -0.04 2.02 2.09 2dx8A1 GLN 352 HG2 -0.03 0.05 0.06 -0.04 2.40 2.44 2dx8A1 GLN 352 HG3 -0.01 -0.06 -0.21 -0.04 2.39 2.07 2dx8A1 GLN 352 HE21 -0.09 0.06 0.02 -0.04 6.97 6.92 2dx8A1 GLN 352 HE22 -0.09 0.02 0.01 -0.04 7.69 7.59 2dx8A1 ASP 353 H -0.09 0.13 0.00 -0.55 8.40 7.90 2dx8A1 ASP 353 HA -0.20 0.15 0.58 -0.75 4.63 4.40 2dx8A1 ASP 353 HB2 -0.22 -0.08 0.20 -0.04 2.71 2.56 2dx8A1 ASP 353 HB3 -0.67 -0.04 0.03 -0.04 2.70 1.98 2dx8A1 ALA 354 H 0.09 0.36 0.23 -0.55 8.40 8.53 2dx8A1 ALA 354 HA 0.10 0.15 0.86 -0.75 4.34 4.68 2dx8A1 ALA 354 HB3 0.03 0.01 -0.09 -0.04 1.41 1.32 2dx8A1 ILE 355 H 0.17 0.42 0.22 -0.55 8.25 8.51 2dx8A1 ILE 355 HA 0.17 0.25 0.85 -0.75 4.18 4.70 2dx8A1 ILE 355 HB -0.56 0.09 -0.23 -0.04 1.89 1.15 2dx8A1 ILE 355 HG12 -0.13 -0.08 -0.04 -0.04 1.49 1.20 2dx8A1 ILE 355 HG13 -0.56 -0.07 -0.05 -0.04 1.21 0.50 2dx8A1 ILE 355 HG23 -0.24 0.02 -0.05 -0.04 0.93 0.61 2dx8A1 ILE 355 HD13 -1.00 0.01 -0.12 -0.04 0.88 -0.28 2dx8A1 LEU 356 H -0.33 0.21 0.11 -0.55 8.37 7.81 2dx8A1 LEU 356 HA -0.70 0.15 0.61 -0.75 4.35 3.65 2dx8A1 LEU 356 HB2 -2.13 0.01 -0.04 -0.04 1.64 -0.55 2dx8A1 LEU 356 HB3 -0.54 -0.01 0.01 -0.04 1.64 1.06 2dx8A1 LEU 356 HG -0.34 -0.02 -0.48 -0.04 1.64 0.77 2dx8A1 LEU 356 HD13 -0.98 0.03 -0.32 -0.04 0.93 -0.38 2dx8A1 LEU 356 HD23 -0.43 0.01 -0.09 -0.04 0.89 0.35 2dx8A1 CYS 357 H 0.03 0.56 0.05 -0.55 8.50 8.59 2dx8A1 CYS 357 HA 0.32 0.18 0.80 -0.75 4.58 5.13 2dx8A1 CYS 357 HB2 0.23 0.03 0.04 -0.04 2.97 3.22 2dx8A1 CYS 357 HB3 0.18 -0.00 0.24 -0.04 2.97 3.34 2dx8A1 GLU 358 H 0.06 0.38 0.17 -0.55 8.60 8.66 2dx8A1 GLU 358 HA -0.05 0.14 0.51 -0.75 4.29 4.14 2dx8A1 GLU 358 HB2 -0.01 0.01 0.04 -0.04 2.09 2.09 2dx8A1 GLU 358 HB3 -0.03 0.05 0.07 -0.04 1.99 2.05 2dx8A1 GLU 358 HG2 -0.09 -0.09 -0.21 -0.04 2.34 1.90 2dx8A1 GLU 358 HG3 0.00 -0.03 0.09 -0.04 2.34 2.36 2dx8A1 ALA 359 H -0.07 0.36 0.05 -0.55 8.40 8.19 2dx8A1 ALA 359 HA -0.07 0.12 0.32 -0.75 4.34 3.96 2dx8A1 ALA 359 HB3 -0.17 -0.03 -0.00 -0.04 1.41 1.16 2dx8A1 SER 360 H -0.05 0.09 -0.74 -0.55 8.46 7.21 2dx8A1 SER 360 HA -0.03 0.15 0.41 -0.75 4.49 4.27 2dx8A1 SER 360 HB2 -0.04 0.36 0.12 -0.04 3.95 4.34 2dx8A1 SER 360 HB3 -0.05 -0.28 -0.10 -0.04 3.93 3.47 2dx8A1 CYS 361 H -0.01 0.05 0.07 -0.55 8.50 8.06 2dx8A1 CYS 361 HA 0.01 0.12 0.19 -0.75 4.58 4.14 2dx8A1 CYS 361 HB2 0.05 0.08 0.11 -0.04 2.97 3.17 2dx8A1 CYS 361 HB3 0.03 0.02 0.13 -0.04 2.97 3.11 2dx8A1 GLN 362 H -0.00 0.19 -0.26 -0.55 8.47 7.85 2dx8A1 GLN 362 HA -0.07 0.08 0.30 -0.75 4.36 3.91 2dx8A1 GLN 362 HB2 0.02 0.17 0.22 -0.04 2.15 2.52 2dx8A1 GLN 362 HB3 -0.01 -0.08 0.22 -0.04 2.02 2.11 2dx8A1 GLN 362 HG2 -0.01 0.37 -0.07 -0.04 2.40 2.65 2dx8A1 GLN 362 HG3 0.00 -0.06 -0.01 -0.04 2.39 2.29 2dx8A1 GLN 362 HE21 -0.03 -0.07 0.09 -0.04 6.97 6.92 2dx8A1 GLN 362 HE22 -0.02 0.22 0.09 -0.04 7.69 7.93 2dx8A1 LYS 363 H 0.07 -0.07 -0.34 -0.55 8.42 7.52 2dx8A1 LYS 363 HA 0.06 0.19 0.74 -0.75 4.32 4.55 2dx8A1 LYS 363 HB2 0.07 -0.16 0.03 -0.04 1.87 1.77 2dx8A1 LYS 363 HB3 -0.19 0.12 0.07 -0.04 1.79 1.75 2dx8A1 LYS 363 HG2 0.03 0.14 -0.06 -0.04 1.46 1.53 2dx8A1 LYS 363 HG3 0.06 -0.11 -0.04 -0.04 1.46 1.33 2dx8A1 LYS 363 HD2 -0.05 -0.09 0.02 -0.04 1.69 1.53 2dx8A1 LYS 363 HD3 -0.04 0.11 -0.00 -0.04 1.68 1.71 2dx8A1 LYS 363 HE2 0.02 0.02 0.00 -0.04 2.99 2.99 2dx8A1 LYS 363 HE3 0.02 0.06 -0.00 -0.04 2.99 3.03 2dx8A1 TRP 364 H 0.26 0.21 0.11 -0.55 7.97 8.01 2dx8A1 TRP 364 HA 0.15 0.24 0.70 -0.75 4.62 4.96 2dx8A1 TRP 364 HB2 -0.07 0.04 -0.03 -0.04 3.23 3.12 2dx8A1 TRP 364 HB3 -0.09 -0.04 -0.09 -0.04 3.23 2.98 2dx8A1 TRP 364 HD1 0.06 0.04 0.01 -0.04 7.22 7.29 2dx8A1 TRP 364 HE1 -0.11 0.05 -0.04 -0.04 10.20 10.05 2dx8A1 TRP 364 HE3 -0.02 -0.08 -0.46 -0.04 7.59 6.99 2dx8A1 TRP 364 HZ2 -0.08 0.03 -0.06 -0.04 7.44 7.29 2dx8A1 TRP 364 HZ3 -0.01 0.14 -0.24 -0.04 7.13 6.98 2dx8A1 TRP 364 HH2 -0.04 0.05 -0.05 -0.04 7.19 7.11 2dx8A1 PHE 365 H 0.45 0.54 0.24 -0.55 8.34 9.02 2dx8A1 PHE 365 HA 0.06 -0.06 0.70 -0.75 4.62 4.57 2dx8A1 PHE 365 HB2 0.06 0.04 -0.02 -0.04 3.15 3.19 2dx8A1 PHE 365 HB3 0.14 0.06 -0.07 -0.04 3.06 3.14 2dx8A1 PHE 365 HD2 0.23 0.08 -0.21 -0.04 7.28 7.35 2dx8A1 PHE 365 HE2 0.13 0.09 -0.14 -0.04 7.38 7.42 2dx8A1 PHE 365 HZ 0.07 -0.01 -0.05 -0.04 7.32 7.29 2dx8A1 HIS 366 H 0.01 0.06 0.12 -0.55 8.41 8.06 2dx8A1 HIS 366 HA 0.03 0.30 0.75 -0.75 4.63 4.96 2dx8A1 HIS 366 HB2 0.05 -0.17 0.21 -0.04 3.26 3.30 2dx8A1 HIS 366 HB3 -0.01 -0.02 0.16 -0.04 3.20 3.29 2dx8A1 HIS 366 HD2 -0.02 0.05 0.01 -0.04 6.97 6.96 2dx8A1 HIS 366 HE1 0.01 0.10 -0.23 -0.04 7.75 7.58 2dx8A1 ARG 367 H -0.02 0.67 0.22 -0.55 8.46 8.78 2dx8A1 ARG 367 HA -0.08 0.04 0.44 -0.75 4.34 3.99 2dx8A1 ARG 367 HB2 -0.42 0.02 -0.10 -0.04 1.90 1.37 2dx8A1 ARG 367 HB3 -0.28 -0.00 0.05 -0.04 1.80 1.53 2dx8A1 ARG 367 HG2 -0.10 0.07 -0.32 -0.04 1.67 1.27 2dx8A1 ARG 367 HG3 -0.15 -0.02 -0.13 -0.04 1.67 1.33 2dx8A1 ARG 367 HD2 -0.30 -0.03 -0.17 -0.04 3.22 2.68 2dx8A1 ARG 367 HD3 -0.42 -0.05 -0.07 -0.04 3.22 2.65 2dx8A1 ILE 368 H 0.01 0.10 -0.21 -0.55 8.25 7.61 2dx8A1 ILE 368 HA -0.01 0.13 0.36 -0.75 4.18 3.91 2dx8A1 ILE 368 HB -0.02 -0.07 0.12 -0.04 1.89 1.88 2dx8A1 ILE 368 HG12 -0.03 0.05 0.01 -0.04 1.49 1.48 2dx8A1 ILE 368 HG13 -0.04 0.01 -0.01 -0.04 1.21 1.13 2dx8A1 ILE 368 HG23 -0.00 0.02 -0.19 -0.04 0.93 0.71 2dx8A1 ILE 368 HD13 -0.06 0.00 0.03 -0.04 0.88 0.81 2dx8A1 CYS 369 H 0.13 0.02 -0.14 -0.55 8.50 7.95 2dx8A1 CYS 369 HA 0.09 0.10 0.33 -0.75 4.58 4.35 2dx8A1 CYS 369 HB2 0.24 0.03 0.03 -0.04 2.97 3.23 2dx8A1 CYS 369 HB3 0.17 0.02 0.04 -0.04 2.97 3.16 2dx8A1 THR 370 H 0.12 0.32 -0.46 -0.55 8.28 7.72 2dx8A1 THR 370 HA 0.16 0.07 0.63 -0.75 4.39 4.50 2dx8A1 THR 370 HB 0.25 -0.05 0.08 -0.04 4.32 4.55 2dx8A1 THR 370 HG23 0.13 0.09 -0.10 -0.04 1.22 1.29 2dx8A1 GLY 371 H 0.06 0.48 -0.36 -0.55 8.43 8.07 2dx8A1 GLY 371 HA2 0.04 0.04 0.28 -0.51 4.01 3.86 2dx8A1 GLY 371 HA3 0.05 0.06 0.49 -0.51 4.01 4.10 2dx8A1 MET 372 H 0.02 0.26 -0.12 -0.55 8.47 8.08 2dx8A1 MET 372 HA 0.05 0.07 0.41 -0.75 4.52 4.29 2dx8A1 MET 372 HB2 0.04 0.05 -0.08 -0.04 2.15 2.13 2dx8A1 MET 372 HB3 -0.03 0.00 0.04 -0.04 2.03 2.00 2dx8A1 MET 372 HG2 0.04 0.06 -0.19 -0.04 2.63 2.50 2dx8A1 MET 372 HG3 0.04 0.00 -0.05 -0.04 2.56 2.52 2dx8A1 MET 372 HE3 -0.43 0.01 -0.10 -0.04 2.10 1.54 2dx8A1 THR 373 H 0.03 0.12 0.18 -0.55 8.28 8.07 2dx8A1 THR 373 HA 0.01 0.19 0.44 -0.75 4.39 4.28 2dx8A1 THR 373 HB 0.02 -0.15 0.16 -0.04 4.32 4.31 2dx8A1 THR 373 HG23 0.02 0.07 0.08 -0.04 1.22 1.35 2dx8A1 GLU 374 H 0.02 0.23 0.18 -0.55 8.60 8.47 2dx8A1 GLU 374 HA 0.08 0.11 0.49 -0.75 4.29 4.22 2dx8A1 GLU 374 HB2 0.02 -0.01 0.17 -0.04 2.09 2.23 2dx8A1 GLU 374 HB3 0.04 0.06 -0.02 -0.04 1.99 2.04 2dx8A1 GLU 374 HG2 0.01 0.02 0.06 -0.04 2.34 2.39 2dx8A1 GLU 374 HG3 -0.03 0.00 0.05 -0.04 2.34 2.33 2dx8A1 THR 375 H 0.03 0.05 -0.19 -0.55 8.28 7.62 2dx8A1 THR 375 HA 0.03 0.15 0.42 -0.75 4.39 4.24 2dx8A1 THR 375 HB 0.02 0.08 0.03 -0.04 4.32 4.41 2dx8A1 THR 375 HG23 0.02 0.01 -0.00 -0.04 1.22 1.21 2dx8A1 ALA 376 H 0.04 0.03 -0.20 -0.55 8.40 7.72 2dx8A1 ALA 376 HA 0.02 0.13 0.53 -0.75 4.34 4.26 2dx8A1 ALA 376 HB3 0.04 0.02 0.06 -0.04 1.41 1.48 2dx8A1 TYR 377 H 0.13 0.66 -0.19 -0.55 8.29 8.34 2dx8A1 TYR 377 HA -0.10 0.03 0.22 -0.75 4.56 3.95 2dx8A1 TYR 377 HB2 -0.08 -0.00 -0.05 -0.04 3.06 2.88 2dx8A1 TYR 377 HB3 -0.04 0.04 0.10 -0.04 2.98 3.04 2dx8A1 TYR 377 HD2 -0.09 0.01 -0.13 -0.04 7.15 6.90 2dx8A1 TYR 377 HE2 -0.03 0.11 -0.15 -0.04 6.85 6.74 2dx8A1 GLY 378 H 0.04 0.38 -0.32 -0.55 8.43 7.98 2dx8A1 GLY 378 HA2 -0.24 0.07 0.28 -0.51 4.01 3.61 2dx8A1 GLY 378 HA3 -0.01 0.07 0.27 -0.51 4.01 3.83 2dx8A1 LEU 379 H -0.05 0.23 -0.28 -0.55 8.37 7.72 2dx8A1 LEU 379 HA -0.05 0.07 0.54 -0.75 4.35 4.16 2dx8A1 LEU 379 HB2 -0.02 0.27 0.22 -0.04 1.64 2.07 2dx8A1 LEU 379 HB3 -0.03 0.04 0.05 -0.04 1.64 1.66 2dx8A1 LEU 379 HG -0.01 -0.02 -0.01 -0.04 1.64 1.57 2dx8A1 LEU 379 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.88 2dx8A1 LEU 379 HD23 -0.00 -0.01 0.03 -0.04 0.89 0.87 2dx8A1 LEU 380 H -0.09 0.56 -0.02 -0.55 8.37 8.27 2dx8A1 LEU 380 HA -0.05 0.01 0.49 -0.75 4.35 4.05 2dx8A1 LEU 380 HB2 -0.16 0.07 0.12 -0.04 1.64 1.63 2dx8A1 LEU 380 HB3 -0.15 0.04 -0.21 -0.04 1.64 1.28 2dx8A1 LEU 380 HG -0.02 -0.04 -0.06 -0.04 1.64 1.47 2dx8A1 LEU 380 HD13 -0.06 -0.01 -0.14 -0.04 0.93 0.68 2dx8A1 LEU 380 HD23 0.03 -0.00 -0.06 -0.04 0.89 0.82 2dx8A1 THR 381 H -0.32 0.42 -0.27 -0.55 8.28 7.56 2dx8A1 THR 381 HA -0.14 0.14 0.49 -0.75 4.39 4.13 2dx8A1 THR 381 HB -0.18 -0.03 0.13 -0.04 4.32 4.19 2dx8A1 THR 381 HG23 -0.87 0.18 0.10 -0.04 1.22 0.59 2dx8A1 ALA 382 H -0.10 0.13 -0.56 -0.55 8.40 7.32 2dx8A1 ALA 382 HA -0.05 0.10 0.76 -0.75 4.34 4.40 2dx8A1 ALA 382 HB3 -0.04 -0.03 0.12 -0.04 1.41 1.42 2dx8A1 GLU 383 H -0.04 0.58 0.07 -0.55 8.60 8.66 2dx8A1 GLU 383 HA -0.02 -0.01 0.84 -0.75 4.29 4.36 2dx8A1 GLU 383 HB2 -0.02 0.00 0.13 -0.04 2.09 2.16 2dx8A1 GLU 383 HB3 -0.02 0.08 0.18 -0.04 1.99 2.19 2dx8A1 GLU 383 HG2 -0.00 0.02 -0.05 -0.04 2.34 2.26 2dx8A1 GLU 383 HG3 -0.01 -0.20 -0.19 -0.04 2.34 1.90 2dx8A1 ALA 384 H -0.01 0.12 0.16 -0.55 8.40 8.12 2dx8A1 ALA 384 HA -0.01 0.19 0.33 -0.75 4.34 4.10 2dx8A1 ALA 384 HB3 -0.00 -0.01 0.10 -0.04 1.41 1.46 2dx8A1 SER 385 H -0.00 -0.03 -0.05 -0.55 8.46 7.83 2dx8A1 SER 385 HA -0.00 0.12 0.36 -0.75 4.49 4.21 2dx8A1 SER 385 HB2 -0.00 0.02 0.11 -0.04 3.95 4.03 2dx8A1 SER 385 HB3 -0.00 -0.02 0.08 -0.04 3.93 3.95 2dx8A1 ALA 386 H -0.00 0.25 -0.74 -0.55 8.40 7.36 2dx8A1 ALA 386 HA 0.01 0.07 0.82 -0.75 4.34 4.49 2dx8A1 ALA 386 HB3 0.01 0.02 0.04 -0.04 1.41 1.44 2dx8A1 VAL 387 H 0.04 0.21 0.18 -0.55 8.24 8.11 2dx8A1 VAL 387 HA 0.07 0.18 0.72 -0.75 4.13 4.34 2dx8A1 VAL 387 HB 0.03 -0.13 0.09 -0.04 2.12 2.07 2dx8A1 VAL 387 HG13 0.01 0.02 -0.30 -0.04 0.97 0.66 2dx8A1 VAL 387 HG23 0.00 -0.00 -0.13 -0.04 0.95 0.79 2dx8A1 TRP 388 H 0.21 0.15 0.23 -0.55 7.97 8.01 2dx8A1 TRP 388 HA -0.05 0.23 0.76 -0.75 4.62 4.80 2dx8A1 TRP 388 HB2 -0.04 0.05 -0.14 -0.04 3.23 3.06 2dx8A1 TRP 388 HB3 -0.07 0.07 0.07 -0.04 3.23 3.26 2dx8A1 TRP 388 HD1 -0.04 0.03 -0.03 -0.04 7.22 7.14 2dx8A1 TRP 388 HE1 -0.06 0.01 -0.05 -0.04 10.20 10.06 2dx8A1 TRP 388 HE3 -0.12 0.18 -0.38 -0.04 7.59 7.23 2dx8A1 TRP 388 HZ2 -0.20 0.03 -0.07 -0.04 7.44 7.15 2dx8A1 TRP 388 HZ3 -0.27 0.03 -0.37 -0.04 7.13 6.48 2dx8A1 TRP 388 HH2 -1.01 -0.06 -0.13 -0.04 7.19 5.94 2dx8A1 GLY 389 H -1.03 0.36 0.21 -0.55 8.43 7.42 2dx8A1 GLY 389 HA2 -0.57 -0.02 0.86 -0.51 4.01 3.77 2dx8A1 GLY 389 HA3 -0.49 0.12 0.31 -0.51 4.01 3.44 2dx8A1 CYS 390 H -0.70 0.04 0.11 -0.55 8.50 7.40 2dx8A1 CYS 390 HA -1.41 0.24 0.44 -0.75 4.58 3.09 2dx8A1 CYS 390 HB2 -0.75 0.04 0.12 -0.04 2.97 2.34 2dx8A1 CYS 390 HB3 -0.90 0.08 0.05 -0.04 2.97 2.17 2dx8A1 ASP 391 H -0.27 0.20 0.16 -0.55 8.40 7.94 2dx8A1 ASP 391 HA -0.16 0.15 0.31 -0.75 4.63 4.17 2dx8A1 ASP 391 HB2 -0.05 -0.03 0.18 -0.04 2.71 2.76 2dx8A1 ASP 391 HB3 -0.03 0.07 -0.03 -0.04 2.70 2.67 2dx8A1 THR 392 H -0.10 -0.01 -0.26 -0.55 8.28 7.36 2dx8A1 THR 392 HA -0.04 0.19 0.50 -0.75 4.39 4.29 2dx8A1 THR 392 HB 0.02 -0.10 0.06 -0.04 4.32 4.26 2dx8A1 THR 392 HG23 0.01 0.03 -0.12 -0.04 1.22 1.09 2dx8A1 CYS 393 H -0.15 0.02 -0.16 -0.55 8.50 7.66 2dx8A1 CYS 393 HA -0.07 0.13 0.43 -0.75 4.58 4.32 2dx8A1 CYS 393 HB2 -0.21 -0.08 0.01 -0.04 2.97 2.65 2dx8A1 CYS 393 HB3 -0.12 0.14 -0.12 -0.04 2.97 2.83 2dx8A1 MET 394 H -0.19 0.39 -0.27 -0.55 8.47 7.86 2dx8A1 MET 394 HA -0.12 0.11 0.60 -0.75 4.52 4.35 2dx8A1 MET 394 HB2 -0.23 0.14 -0.07 -0.04 2.15 1.94 2dx8A1 MET 394 HB3 -0.13 0.05 -0.14 -0.04 2.03 1.77 2dx8A1 MET 394 HG2 -0.18 -0.01 -0.05 -0.04 2.63 2.35 2dx8A1 MET 394 HG3 -0.12 0.03 0.03 -0.04 2.56 2.46 2dx8A1 MET 394 HE3 -0.11 0.01 -0.02 -0.04 2.10 1.95 2dx8A1 ALA 395 H -0.09 0.08 -0.49 -0.55 8.40 7.35 2dx8A1 ALA 395 HA -0.05 0.06 0.49 -0.75 4.34 4.10 2dx8A1 ALA 395 HB3 -0.04 0.05 0.12 -0.04 1.41 1.50 2dx8A1 ASP 396 H -0.05 0.12 -0.34 -0.55 8.40 7.58 2dx8A1 ASP 396 HA -0.03 0.13 0.25 -0.75 4.63 4.22 2dx8A1 ASP 396 HB2 -0.03 0.00 0.04 -0.04 2.71 2.69 2dx8A1 ASP 396 HB3 -0.03 0.03 0.05 -0.04 2.70 2.71