============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. HIS 3 0.900 -37.852 -5.676 5.456 -99.200 -91.000 TRP 11 1.040 -21.410 5.836 -1.840 -99.200 -91.000 TRP6 11 1.020 -19.341 6.092 -3.005 -99.200 -91.000 TRP 13 1.040 -20.757 -5.715 -3.672 -99.200 -91.000 TRP6 13 1.020 -19.223 -6.450 -5.364 -99.200 -91.000 TYR 26 0.840 -6.889 6.649 -12.235 -99.200 -91.000 TRP 31 1.040 -12.546 14.166 -5.480 -99.200 -91.000 TRP6 31 1.020 -11.935 12.304 -4.095 -99.200 -91.000 HIS 37 0.900 -9.934 7.001 -16.208 -99.200 -91.000 TYR 38 0.840 -11.997 2.730 -10.586 -99.200 -91.000 PHE 40 1.000 -17.254 5.118 -8.195 -99.200 -91.000 TRP 52 1.040 -10.414 8.889 0.492 -99.200 -91.000 TRP6 52 1.020 -9.866 6.555 0.498 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ityA12 GLU 373 H -0.01 0.10 0.04 -0.55 8.60 8.19 1ityA12 GLU 373 HA 0.00 -0.04 0.17 -0.75 4.29 3.67 1ityA12 GLU 373 HB2 0.01 0.01 -0.01 -0.04 2.09 2.05 1ityA12 GLU 373 HB3 0.02 -0.16 -0.03 -0.04 1.99 1.78 1ityA12 GLU 373 HG2 0.04 0.02 0.07 -0.04 2.34 2.43 1ityA12 GLU 373 HG3 0.03 0.06 0.06 -0.04 2.34 2.44 1ityA12 LYS 374 H -0.02 0.18 -0.11 -0.55 8.42 7.90 1ityA12 LYS 374 HA -0.27 0.17 0.79 -0.75 4.32 4.25 1ityA12 LYS 374 HB2 -0.08 0.01 -0.05 -0.04 1.87 1.70 1ityA12 LYS 374 HB3 -0.04 0.00 0.10 -0.04 1.79 1.81 1ityA12 LYS 374 HG2 -0.03 0.01 -0.02 -0.04 1.46 1.38 1ityA12 LYS 374 HG3 -0.02 0.05 -0.10 -0.04 1.46 1.35 1ityA12 LYS 374 HD2 -0.72 -0.01 -0.05 -0.04 1.69 0.88 1ityA12 LYS 374 HD3 -0.18 -0.00 -0.00 -0.04 1.68 1.46 1ityA12 LYS 374 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.93 1ityA12 LYS 374 HE3 0.12 0.02 -0.05 -0.04 2.99 3.04 1ityA12 HIS 375 H -0.27 0.21 -0.05 -0.55 8.41 7.75 1ityA12 HIS 375 HA 0.02 0.01 0.26 -0.75 4.63 4.16 1ityA12 HIS 375 HB2 0.01 0.17 0.04 -0.04 3.26 3.44 1ityA12 HIS 375 HB3 0.01 0.01 0.12 -0.04 3.20 3.30 1ityA12 HIS 375 HD2 0.01 0.05 -0.13 -0.04 6.97 6.85 1ityA12 HIS 375 HE1 0.01 0.01 -0.00 -0.04 7.75 7.73 1ityA12 ARG 376 H 0.04 -0.04 -0.28 -0.55 8.46 7.63 1ityA12 ARG 376 HA 0.04 -0.09 0.30 -0.75 4.34 3.83 1ityA12 ARG 376 HB2 0.06 0.18 0.06 -0.04 1.90 2.17 1ityA12 ARG 376 HB3 0.05 0.18 -0.10 -0.04 1.80 1.89 1ityA12 ARG 376 HG2 0.06 -0.05 -0.35 -0.04 1.67 1.30 1ityA12 ARG 376 HG3 0.04 -0.01 -0.11 -0.04 1.67 1.56 1ityA12 ARG 376 HD2 0.04 -0.06 -0.02 -0.04 3.22 3.14 1ityA12 ARG 376 HD3 0.04 0.02 -0.03 -0.04 3.22 3.20 1ityA12 ALA 377 H 0.05 0.01 0.07 -0.55 8.40 7.99 1ityA12 ALA 377 HA 0.04 0.13 0.43 -0.75 4.34 4.19 1ityA12 ALA 377 HB3 0.06 -0.01 0.10 -0.04 1.41 1.51 1ityA12 ARG 378 H 0.05 0.12 0.11 -0.55 8.46 8.19 1ityA12 ARG 378 HA 0.05 0.01 0.40 -0.75 4.34 4.04 1ityA12 ARG 378 HB2 0.08 0.10 0.20 -0.04 1.90 2.23 1ityA12 ARG 378 HB3 0.06 0.03 0.02 -0.04 1.80 1.87 1ityA12 ARG 378 HG2 0.08 -0.02 0.00 -0.04 1.67 1.70 1ityA12 ARG 378 HG3 0.10 -0.15 -0.28 -0.04 1.67 1.29 1ityA12 ARG 378 HD2 0.13 0.13 -0.07 -0.04 3.22 3.37 1ityA12 ARG 378 HD3 0.11 0.07 0.00 -0.04 3.22 3.36 1ityA12 LYS 379 H 0.06 0.71 -0.05 -0.55 8.42 8.58 1ityA12 LYS 379 HA 0.04 0.13 0.19 -0.75 4.32 3.93 1ityA12 LYS 379 HB2 0.03 -0.12 0.12 -0.04 1.87 1.86 1ityA12 LYS 379 HB3 0.03 0.21 0.20 -0.04 1.79 2.19 1ityA12 LYS 379 HG2 0.04 -0.11 -0.50 -0.04 1.46 0.84 1ityA12 LYS 379 HG3 0.04 0.09 -0.49 -0.04 1.46 1.07 1ityA12 LYS 379 HD2 0.02 0.01 -0.12 -0.04 1.69 1.56 1ityA12 LYS 379 HD3 0.02 -0.02 -0.07 -0.04 1.68 1.57 1ityA12 LYS 379 HE2 0.02 0.06 -0.04 -0.04 2.99 2.98 1ityA12 LYS 379 HE3 0.02 -0.03 -0.13 -0.04 2.99 2.81 1ityA12 ARG 380 H 0.03 0.17 0.03 -0.55 8.46 8.15 1ityA12 ARG 380 HA 0.04 0.04 0.48 -0.75 4.34 4.15 1ityA12 ARG 380 HB2 0.03 0.00 0.14 -0.04 1.90 2.03 1ityA12 ARG 380 HB3 0.03 0.02 0.10 -0.04 1.80 1.91 1ityA12 ARG 380 HG2 0.02 -0.02 0.12 -0.04 1.67 1.76 1ityA12 ARG 380 HG3 0.02 0.05 0.15 -0.04 1.67 1.86 1ityA12 ARG 380 HD2 0.02 -0.01 0.07 -0.04 3.22 3.26 1ityA12 ARG 380 HD3 0.02 0.00 0.05 -0.04 3.22 3.25 1ityA12 GLN 381 H 0.05 0.54 0.19 -0.55 8.47 8.71 1ityA12 GLN 381 HA 0.07 -0.07 0.39 -0.75 4.36 4.00 1ityA12 GLN 381 HB2 0.05 -0.03 -0.15 -0.04 2.15 1.97 1ityA12 GLN 381 HB3 0.06 0.16 0.30 -0.04 2.02 2.50 1ityA12 GLN 381 HG2 0.05 -0.03 0.05 -0.04 2.40 2.43 1ityA12 GLN 381 HG3 0.05 0.03 0.01 -0.04 2.39 2.44 1ityA12 GLN 381 HE21 0.10 0.09 -0.06 -0.04 6.97 7.06 1ityA12 GLN 381 HE22 0.24 -0.05 -0.14 -0.04 7.69 7.71 1ityA12 ALA 382 H 0.14 0.12 0.03 -0.55 8.40 8.14 1ityA12 ALA 382 HA 0.15 0.09 0.39 -0.75 4.34 4.22 1ityA12 ALA 382 HB3 0.07 0.04 -0.06 -0.04 1.41 1.42 1ityA12 TRP 383 H 0.38 0.06 0.05 -0.55 7.97 7.92 1ityA12 TRP 383 HA 0.02 0.01 0.34 -0.75 4.62 4.24 1ityA12 TRP 383 HB2 0.04 0.21 -0.25 -0.04 3.23 3.19 1ityA12 TRP 383 HB3 0.05 -0.05 0.09 -0.04 3.23 3.28 1ityA12 TRP 383 HD1 0.00 -0.04 -0.05 -0.04 7.22 7.09 1ityA12 TRP 383 HE1 -0.04 -0.01 -0.06 -0.04 10.20 10.05 1ityA12 TRP 383 HE3 0.12 -0.04 -0.22 -0.04 7.59 7.40 1ityA12 TRP 383 HZ2 -0.17 -0.08 -0.27 -0.04 7.44 6.88 1ityA12 TRP 383 HZ3 0.25 0.10 -0.19 -0.04 7.13 7.24 1ityA12 TRP 383 HH2 -0.29 -0.01 -0.11 -0.04 7.19 6.73 1ityA12 LEU 384 H 0.09 0.08 0.18 -0.55 8.37 8.17 1ityA12 LEU 384 HA 0.11 0.26 0.83 -0.75 4.35 4.80 1ityA12 LEU 384 HB2 -0.23 -0.13 0.11 -0.04 1.64 1.34 1ityA12 LEU 384 HB3 -0.25 -0.00 0.16 -0.04 1.64 1.51 1ityA12 LEU 384 HG -0.09 -0.05 -0.07 -0.04 1.64 1.39 1ityA12 LEU 384 HD13 -0.15 0.03 0.03 -0.04 0.93 0.80 1ityA12 LEU 384 HD23 0.03 0.07 -0.07 -0.04 0.89 0.87 1ityA12 TRP 385 H 0.22 0.23 0.17 -0.55 7.97 8.05 1ityA12 TRP 385 HA 0.10 0.14 0.40 -0.75 4.62 4.51 1ityA12 TRP 385 HB2 0.05 0.08 0.06 -0.04 3.23 3.38 1ityA12 TRP 385 HB3 0.05 0.08 0.14 -0.04 3.23 3.46 1ityA12 TRP 385 HD1 0.03 0.03 0.12 -0.04 7.22 7.36 1ityA12 TRP 385 HE1 0.01 0.06 0.05 -0.04 10.20 10.27 1ityA12 TRP 385 HE3 0.04 -0.00 -0.29 -0.04 7.59 7.29 1ityA12 TRP 385 HZ2 0.01 0.04 0.01 -0.04 7.44 7.46 1ityA12 TRP 385 HZ3 0.02 0.04 -0.04 -0.04 7.13 7.12 1ityA12 TRP 385 HH2 0.01 0.05 -0.00 -0.04 7.19 7.21 1ityA12 GLU 386 H -1.34 0.09 -0.12 -0.55 8.60 6.69 1ityA12 GLU 386 HA -0.35 0.14 0.45 -0.75 4.29 3.78 1ityA12 GLU 386 HB2 -0.71 0.09 0.07 -0.04 2.09 1.50 1ityA12 GLU 386 HB3 -2.24 0.02 0.09 -0.04 1.99 -0.18 1ityA12 GLU 386 HG2 -0.64 0.08 0.02 -0.04 2.34 1.76 1ityA12 GLU 386 HG3 -0.63 -0.19 0.02 -0.04 2.34 1.51 1ityA12 GLU 387 H -0.25 0.04 -0.30 -0.55 8.60 7.54 1ityA12 GLU 387 HA -0.30 0.08 0.35 -0.75 4.29 3.67 1ityA12 GLU 387 HB2 0.14 0.06 0.17 -0.04 2.09 2.42 1ityA12 GLU 387 HB3 -0.16 0.05 -0.00 -0.04 1.99 1.84 1ityA12 GLU 387 HG2 -0.27 0.04 0.01 -0.04 2.34 2.07 1ityA12 GLU 387 HG3 -0.27 -0.06 0.07 -0.04 2.34 2.04 1ityA12 ASP 388 H 0.25 0.51 -0.12 -0.55 8.40 8.49 1ityA12 ASP 388 HA 0.39 0.04 0.37 -0.75 4.63 4.67 1ityA12 ASP 388 HB2 0.24 0.10 0.14 -0.04 2.71 3.15 1ityA12 ASP 388 HB3 0.21 0.02 0.02 -0.04 2.70 2.90 1ityA12 LYS 389 H 0.16 0.51 -0.18 -0.55 8.42 8.36 1ityA12 LYS 389 HA 0.15 0.03 0.42 -0.75 4.32 4.16 1ityA12 LYS 389 HB2 0.24 0.03 0.12 -0.04 1.87 2.21 1ityA12 LYS 389 HB3 0.11 0.08 0.19 -0.04 1.79 2.12 1ityA12 LYS 389 HG2 0.12 0.01 -0.21 -0.04 1.46 1.33 1ityA12 LYS 389 HG3 0.15 -0.01 0.03 -0.04 1.46 1.58 1ityA12 LYS 389 HD2 0.27 -0.01 -0.01 -0.04 1.69 1.90 1ityA12 LYS 389 HD3 0.23 -0.02 -0.01 -0.04 1.68 1.84 1ityA12 LYS 389 HE2 0.14 0.02 -0.02 -0.04 2.99 3.08 1ityA12 LYS 389 HE3 0.17 -0.00 -0.02 -0.04 2.99 3.10 1ityA12 ASN 390 H -0.05 0.60 -0.14 -0.55 8.53 8.39 1ityA12 ASN 390 HA -0.28 0.03 0.37 -0.75 4.76 4.13 1ityA12 ASN 390 HB2 -0.65 0.07 0.12 -0.04 2.88 2.39 1ityA12 ASN 390 HB3 -0.86 -0.04 -0.05 -0.04 2.79 1.80 1ityA12 ASN 390 HD21 -0.89 -0.07 -0.26 -0.04 7.03 5.78 1ityA12 ASN 390 HD22 -0.35 -0.03 -0.19 -0.04 7.74 7.13 1ityA12 LEU 391 H 0.21 0.58 -0.24 -0.55 8.37 8.37 1ityA12 LEU 391 HA 0.17 -0.00 0.39 -0.75 4.35 4.16 1ityA12 LEU 391 HB2 0.65 -0.01 0.05 -0.04 1.64 2.29 1ityA12 LEU 391 HB3 0.34 0.15 0.15 -0.04 1.64 2.24 1ityA12 LEU 391 HG 0.16 0.00 -0.19 -0.04 1.64 1.57 1ityA12 LEU 391 HD13 0.16 -0.02 -0.03 -0.04 0.93 1.00 1ityA12 LEU 391 HD23 0.10 -0.01 -0.10 -0.04 0.89 0.85 1ityA12 ARG 392 H 0.15 0.64 -0.06 -0.55 8.46 8.63 1ityA12 ARG 392 HA 0.12 0.01 0.39 -0.75 4.34 4.09 1ityA12 ARG 392 HB2 0.22 0.07 0.15 -0.04 1.90 2.29 1ityA12 ARG 392 HB3 0.13 0.07 0.22 -0.04 1.80 2.17 1ityA12 ARG 392 HG2 0.27 -0.03 0.03 -0.04 1.67 1.90 1ityA12 ARG 392 HG3 0.16 -0.02 -0.01 -0.04 1.67 1.76 1ityA12 ARG 392 HD2 0.10 0.02 -0.33 -0.04 3.22 2.97 1ityA12 ARG 392 HD3 0.12 -0.06 -0.20 -0.04 3.22 3.04 1ityA12 SER 393 H 0.03 0.67 -0.02 -0.55 8.46 8.60 1ityA12 SER 393 HA 0.07 0.02 0.37 -0.75 4.49 4.19 1ityA12 SER 393 HB2 0.21 -0.02 0.04 -0.04 3.95 4.13 1ityA12 SER 393 HB3 0.12 -0.01 0.09 -0.04 3.93 4.08 1ityA12 GLY 394 H -0.18 0.39 -0.51 -0.55 8.43 7.58 1ityA12 GLY 394 HA2 0.33 -0.01 0.40 -0.51 4.01 4.22 1ityA12 GLY 394 HA3 -0.10 0.05 0.32 -0.51 4.01 3.77 1ityA12 VAL 395 H -0.23 0.72 -0.03 -0.55 8.24 8.14 1ityA12 VAL 395 HA -0.26 0.02 0.33 -0.75 4.13 3.46 1ityA12 VAL 395 HB -0.83 0.15 0.11 -0.04 2.12 1.51 1ityA12 VAL 395 HG13 -0.39 -0.04 -0.09 -0.04 0.97 0.40 1ityA12 VAL 395 HG23 -1.12 0.00 -0.09 -0.04 0.95 -0.30 1ityA12 ARG 396 H -0.08 0.57 -0.15 -0.55 8.46 8.24 1ityA12 ARG 396 HA -0.01 0.01 0.36 -0.75 4.34 3.94 1ityA12 ARG 396 HB2 0.03 0.06 0.05 -0.04 1.90 2.00 1ityA12 ARG 396 HB3 0.03 0.07 0.11 -0.04 1.80 1.97 1ityA12 ARG 396 HG2 0.04 -0.05 -0.04 -0.04 1.67 1.58 1ityA12 ARG 396 HG3 0.01 0.01 -0.09 -0.04 1.67 1.56 1ityA12 ARG 396 HD2 0.03 0.01 0.04 -0.04 3.22 3.26 1ityA12 ARG 396 HD3 0.06 0.01 -0.02 -0.04 3.22 3.23 1ityA12 LYS 397 H 0.01 0.51 -0.22 -0.55 8.42 8.16 1ityA12 LYS 397 HA -0.17 0.06 0.62 -0.75 4.32 4.07 1ityA12 LYS 397 HB2 -0.03 -0.03 0.06 -0.04 1.87 1.83 1ityA12 LYS 397 HB3 -0.04 0.03 0.10 -0.04 1.79 1.84 1ityA12 LYS 397 HG2 -1.14 -0.01 -0.12 -0.04 1.46 0.15 1ityA12 LYS 397 HG3 -0.30 -0.02 0.07 -0.04 1.46 1.17 1ityA12 LYS 397 HD2 -0.03 -0.02 -0.02 -0.04 1.69 1.58 1ityA12 LYS 397 HD3 0.06 -0.01 -0.04 -0.04 1.68 1.65 1ityA12 LYS 397 HE2 -0.00 -0.03 -0.02 -0.04 2.99 2.90 1ityA12 LYS 397 HE3 -0.15 -0.00 -0.03 -0.04 2.99 2.76 1ityA12 TYR 398 H 0.07 0.57 0.11 -0.55 8.29 8.49 1ityA12 TYR 398 HA -0.05 0.10 0.83 -0.75 4.56 4.69 1ityA12 TYR 398 HB2 -0.08 0.10 0.06 -0.04 3.06 3.09 1ityA12 TYR 398 HB3 -0.09 -0.11 0.13 -0.04 2.98 2.86 1ityA12 TYR 398 HD2 0.06 0.07 0.05 -0.04 7.15 7.29 1ityA12 TYR 398 HE2 0.21 -0.02 -0.05 -0.04 6.85 6.95 1ityA12 GLY 399 H -0.07 0.29 0.09 -0.55 8.43 8.19 1ityA12 GLY 399 HA2 -0.15 0.10 0.44 -0.51 4.01 3.88 1ityA12 GLY 399 HA3 -0.13 0.07 0.49 -0.51 4.01 3.94 1ityA12 GLU 400 H -0.24 0.11 0.15 -0.55 8.60 8.08 1ityA12 GLU 400 HA -1.23 0.06 0.39 -0.75 4.29 2.76 1ityA12 GLU 400 HB2 -0.13 0.05 0.06 -0.04 2.09 2.03 1ityA12 GLU 400 HB3 -0.17 -0.08 0.11 -0.04 1.99 1.81 1ityA12 GLU 400 HG2 -0.26 0.00 -0.01 -0.04 2.34 2.03 1ityA12 GLU 400 HG3 -0.10 0.02 0.06 -0.04 2.34 2.28 1ityA12 GLY 401 H -1.82 0.12 0.06 -0.55 8.43 6.25 1ityA12 GLY 401 HA2 -0.48 -0.01 0.41 -0.51 4.01 3.43 1ityA12 GLY 401 HA3 -0.37 0.21 0.50 -0.51 4.01 3.84 1ityA12 ASN 402 H -0.58 0.68 -0.75 -0.55 8.53 7.34 1ityA12 ASN 402 HA -0.21 0.02 0.47 -0.75 4.76 4.28 1ityA12 ASN 402 HB2 -0.21 0.31 0.02 -0.04 2.88 2.97 1ityA12 ASN 402 HB3 -0.15 -0.14 0.17 -0.04 2.79 2.63 1ityA12 ASN 402 HD21 -0.11 0.66 0.17 -0.04 7.03 7.70 1ityA12 ASN 402 HD22 -0.09 -0.10 0.06 -0.04 7.74 7.58 1ityA12 TRP 403 H -0.44 0.59 -0.59 -0.55 7.97 6.98 1ityA12 TRP 403 HA -0.10 0.10 0.29 -0.75 4.62 4.16 1ityA12 TRP 403 HB2 -0.05 0.00 0.09 -0.04 3.23 3.22 1ityA12 TRP 403 HB3 -0.07 -0.02 0.04 -0.04 3.23 3.14 1ityA12 TRP 403 HD1 -0.02 0.05 0.07 -0.04 7.22 7.27 1ityA12 TRP 403 HE1 0.00 0.06 0.07 -0.04 10.20 10.29 1ityA12 TRP 403 HE3 -0.12 0.02 -0.13 -0.04 7.59 7.33 1ityA12 TRP 403 HZ2 0.05 0.09 0.05 -0.04 7.44 7.59 1ityA12 TRP 403 HZ3 -0.30 0.09 -0.14 -0.04 7.13 6.73 1ityA12 TRP 403 HH2 -0.12 0.08 -0.03 -0.04 7.19 7.07 1ityA12 SER 404 H 0.08 0.17 -0.09 -0.55 8.46 8.07 1ityA12 SER 404 HA 0.03 0.07 0.41 -0.75 4.49 4.24 1ityA12 SER 404 HB2 0.03 -0.01 0.11 -0.04 3.95 4.05 1ityA12 SER 404 HB3 -0.02 0.02 0.07 -0.04 3.93 3.95 1ityA12 LYS 405 H -0.13 0.07 -0.27 -0.55 8.42 7.54 1ityA12 LYS 405 HA -0.35 0.06 0.37 -0.75 4.32 3.65 1ityA12 LYS 405 HB2 -0.20 -0.07 0.11 -0.04 1.87 1.66 1ityA12 LYS 405 HB3 -0.44 0.14 0.05 -0.04 1.79 1.50 1ityA12 LYS 405 HG2 -0.21 0.06 0.01 -0.04 1.46 1.29 1ityA12 LYS 405 HG3 -0.86 -0.00 0.03 -0.04 1.46 0.59 1ityA12 LYS 405 HD2 -0.13 -0.06 -0.01 -0.04 1.69 1.45 1ityA12 LYS 405 HD3 -0.06 0.01 0.01 -0.04 1.68 1.60 1ityA12 LYS 405 HE2 0.16 0.00 0.00 -0.04 2.99 3.11 1ityA12 LYS 405 HE3 0.04 -0.01 -0.01 -0.04 2.99 2.98 1ityA12 ILE 406 H -0.20 0.47 -0.17 -0.55 8.25 7.81 1ityA12 ILE 406 HA -0.10 0.05 0.40 -0.75 4.18 3.77 1ityA12 ILE 406 HB 0.08 -0.00 0.12 -0.04 1.89 2.04 1ityA12 ILE 406 HG12 0.09 -0.02 0.00 -0.04 1.49 1.53 1ityA12 ILE 406 HG13 -0.17 0.08 0.00 -0.04 1.21 1.09 1ityA12 ILE 406 HG23 0.17 -0.01 -0.15 -0.04 0.93 0.90 1ityA12 ILE 406 HD13 -0.07 0.00 -0.32 -0.04 0.88 0.45 1ityA12 LEU 407 H 0.03 0.63 -0.08 -0.55 8.37 8.40 1ityA12 LEU 407 HA 0.21 -0.05 0.34 -0.75 4.35 4.09 1ityA12 LEU 407 HB2 -0.03 -0.04 0.08 -0.04 1.64 1.61 1ityA12 LEU 407 HB3 0.01 0.05 0.15 -0.04 1.64 1.82 1ityA12 LEU 407 HG 0.03 0.07 -0.08 -0.04 1.64 1.62 1ityA12 LEU 407 HD13 -0.12 -0.06 0.02 -0.04 0.93 0.73 1ityA12 LEU 407 HD23 -0.02 -0.05 0.01 -0.04 0.89 0.79 1ityA12 LEU 408 H -0.03 0.51 -0.21 -0.55 8.37 8.10 1ityA12 LEU 408 HA 0.06 -0.02 0.44 -0.75 4.35 4.07 1ityA12 LEU 408 HB2 -0.08 0.09 0.17 -0.04 1.64 1.78 1ityA12 LEU 408 HB3 0.11 -0.04 -0.02 -0.04 1.64 1.64 1ityA12 LEU 408 HG -0.00 0.03 0.06 -0.04 1.64 1.68 1ityA12 LEU 408 HD13 -0.02 -0.04 -0.11 -0.04 0.93 0.72 1ityA12 LEU 408 HD23 0.03 -0.02 0.01 -0.04 0.89 0.87 1ityA12 HIS 409 H -0.01 0.45 -0.09 -0.55 8.41 8.22 1ityA12 HIS 409 HA -0.07 0.01 0.50 -0.75 4.63 4.31 1ityA12 HIS 409 HB2 -0.16 0.03 0.15 -0.04 3.26 3.24 1ityA12 HIS 409 HB3 -0.20 -0.08 0.01 -0.04 3.20 2.89 1ityA12 HIS 409 HD2 -0.06 -0.07 -0.18 -0.04 6.97 6.61 1ityA12 HIS 409 HE1 0.03 -0.03 -0.02 -0.04 7.75 7.69 1ityA12 TYR 410 H 0.32 0.63 0.07 -0.55 8.29 8.75 1ityA12 TYR 410 HA -0.03 0.02 0.55 -0.75 4.56 4.35 1ityA12 TYR 410 HB2 0.23 0.12 0.02 -0.04 3.06 3.39 1ityA12 TYR 410 HB3 -0.43 -0.13 -0.07 -0.04 2.98 2.31 1ityA12 TYR 410 HD2 -0.01 0.04 0.06 -0.04 7.15 7.20 1ityA12 TYR 410 HE2 0.16 -0.02 -0.03 -0.04 6.85 6.92 1ityA12 LYS 411 H -0.05 0.10 0.08 -0.55 8.42 8.00 1ityA12 LYS 411 HA -0.02 0.21 0.40 -0.75 4.32 4.16 1ityA12 LYS 411 HB2 -0.12 -0.07 0.16 -0.04 1.87 1.79 1ityA12 LYS 411 HB3 -0.08 -0.02 0.14 -0.04 1.79 1.78 1ityA12 LYS 411 HG2 -0.04 0.06 0.01 -0.04 1.46 1.44 1ityA12 LYS 411 HG3 -0.06 0.07 0.05 -0.04 1.46 1.48 1ityA12 LYS 411 HD2 -0.05 0.04 0.02 -0.04 1.69 1.66 1ityA12 LYS 411 HD3 -0.06 -0.03 0.04 -0.04 1.68 1.59 1ityA12 LYS 411 HE2 -0.05 0.02 0.02 -0.04 2.99 2.94 1ityA12 LYS 411 HE3 -0.04 -0.00 0.02 -0.04 2.99 2.92 1ityA12 PHE 412 H 0.13 0.70 -0.24 -0.55 8.34 8.38 1ityA12 PHE 412 HA -0.17 -0.05 0.43 -0.75 4.62 4.07 1ityA12 PHE 412 HB2 -0.07 0.19 0.11 -0.04 3.15 3.34 1ityA12 PHE 412 HB3 -0.20 -0.09 -0.14 -0.04 3.06 2.58 1ityA12 PHE 412 HD2 -0.23 0.10 -0.09 -0.04 7.28 7.02 1ityA12 PHE 412 HE2 -0.09 0.02 -0.15 -0.04 7.38 7.12 1ityA12 PHE 412 HZ 0.01 0.00 -0.24 -0.04 7.32 7.05 1ityA12 ASN 413 H -0.10 0.09 0.09 -0.55 8.53 8.06 1ityA12 ASN 413 HA -0.05 0.14 0.46 -0.75 4.76 4.56 1ityA12 ASN 413 HB2 -0.08 0.03 0.15 -0.04 2.88 2.94 1ityA12 ASN 413 HB3 -0.09 0.05 0.09 -0.04 2.79 2.80 1ityA12 ASN 413 HD21 -0.16 0.13 0.13 -0.04 7.03 7.09 1ityA12 ASN 413 HD22 -0.24 -0.12 0.02 -0.04 7.74 7.36 1ityA12 ASN 414 H -0.02 0.61 -0.03 -0.55 8.53 8.54 1ityA12 ASN 414 HA -0.04 0.03 0.33 -0.75 4.76 4.32 1ityA12 ASN 414 HB2 -0.06 0.14 0.13 -0.04 2.88 3.05 1ityA12 ASN 414 HB3 -0.04 -0.04 0.02 -0.04 2.79 2.69 1ityA12 ASN 414 HD21 -0.02 -0.01 0.01 -0.04 7.03 6.97 1ityA12 ASN 414 HD22 -0.02 0.02 -0.01 -0.04 7.74 7.69 1ityA12 ARG 415 H -0.09 0.31 0.07 -0.55 8.46 8.20 1ityA12 ARG 415 HA -0.12 0.10 0.63 -0.75 4.34 4.20 1ityA12 ARG 415 HB2 -0.43 0.01 -0.09 -0.04 1.90 1.36 1ityA12 ARG 415 HB3 -0.26 -0.01 -0.05 -0.04 1.80 1.44 1ityA12 ARG 415 HG2 -0.34 -0.00 -0.75 -0.04 1.67 0.54 1ityA12 ARG 415 HG3 -0.92 -0.05 -0.18 -0.04 1.67 0.48 1ityA12 ARG 415 HD2 -0.50 -0.06 -0.04 -0.04 3.22 2.59 1ityA12 ARG 415 HD3 -0.26 0.16 0.11 -0.04 3.22 3.20 1ityA12 THR 416 H -0.05 0.12 0.11 -0.55 8.28 7.92 1ityA12 THR 416 HA -0.06 0.24 0.68 -0.75 4.39 4.50 1ityA12 THR 416 HB -0.04 -0.04 0.12 -0.04 4.32 4.32 1ityA12 THR 416 HG23 -0.03 0.06 -0.04 -0.04 1.22 1.18 1ityA12 SER 417 H -0.05 0.24 0.15 -0.55 8.46 8.26 1ityA12 SER 417 HA -0.14 0.11 0.37 -0.75 4.49 4.08 1ityA12 SER 417 HB2 0.04 0.08 0.11 -0.04 3.95 4.13 1ityA12 SER 417 HB3 -0.02 0.00 0.15 -0.04 3.93 4.02 1ityA12 VAL 418 H -0.10 0.10 -0.10 -0.55 8.24 7.60 1ityA12 VAL 418 HA -0.18 0.10 0.40 -0.75 4.13 3.69 1ityA12 VAL 418 HB -0.06 0.05 0.09 -0.04 2.12 2.16 1ityA12 VAL 418 HG13 -0.04 0.01 0.00 -0.04 0.97 0.90 1ityA12 VAL 418 HG23 -0.06 0.03 -0.04 -0.04 0.95 0.84 1ityA12 MET 419 H -0.08 0.00 -0.31 -0.55 8.47 7.54 1ityA12 MET 419 HA -0.05 0.08 0.37 -0.75 4.52 4.17 1ityA12 MET 419 HB2 0.05 -0.01 0.10 -0.04 2.15 2.25 1ityA12 MET 419 HB3 0.08 0.04 0.12 -0.04 2.03 2.23 1ityA12 MET 419 HG2 0.47 0.00 -0.02 -0.04 2.63 3.05 1ityA12 MET 419 HG3 0.40 0.00 -0.07 -0.04 2.56 2.84 1ityA12 MET 419 HE3 0.00 -0.01 -0.00 -0.04 2.10 2.05 1ityA12 LEU 420 H -0.20 0.54 -0.22 -0.55 8.37 7.94 1ityA12 LEU 420 HA -0.10 0.02 0.34 -0.75 4.35 3.86 1ityA12 LEU 420 HB2 -0.46 0.06 0.15 -0.04 1.64 1.36 1ityA12 LEU 420 HB3 -0.66 -0.02 -0.05 -0.04 1.64 0.87 1ityA12 LEU 420 HG -0.06 -0.01 -0.05 -0.04 1.64 1.48 1ityA12 LEU 420 HD13 -0.31 -0.02 -0.22 -0.04 0.93 0.34 1ityA12 LEU 420 HD23 -0.10 0.00 -0.08 -0.04 0.89 0.68 1ityA12 LYS 421 H -1.02 0.57 -0.02 -0.55 8.42 7.40 1ityA12 LYS 421 HA -0.92 0.00 0.44 -0.75 4.32 3.09 1ityA12 LYS 421 HB2 -0.05 0.01 0.03 -0.04 1.87 1.81 1ityA12 LYS 421 HB3 -0.67 -0.06 0.11 -0.04 1.79 1.13 1ityA12 LYS 421 HG2 -0.54 0.12 0.12 -0.04 1.46 1.12 1ityA12 LYS 421 HG3 -0.25 0.09 0.15 -0.04 1.46 1.41 1ityA12 LYS 421 HD2 0.10 -0.02 0.01 -0.04 1.69 1.73 1ityA12 LYS 421 HD3 -0.06 -0.06 -0.01 -0.04 1.68 1.52 1ityA12 LYS 421 HE2 0.03 0.00 -0.05 -0.04 2.99 2.94 1ityA12 LYS 421 HE3 0.05 0.01 -0.01 -0.04 2.99 3.00 1ityA12 ASP 422 H -0.26 0.62 -0.07 -0.55 8.40 8.15 1ityA12 ASP 422 HA -0.10 0.01 0.39 -0.75 4.63 4.18 1ityA12 ASP 422 HB2 -0.14 0.02 0.14 -0.04 2.71 2.70 1ityA12 ASP 422 HB3 -0.11 -0.00 0.00 -0.04 2.70 2.55 1ityA12 ARG 423 H -0.27 0.64 -0.05 -0.55 8.46 8.23 1ityA12 ARG 423 HA -0.34 0.01 0.37 -0.75 4.34 3.63 1ityA12 ARG 423 HB2 -0.66 -0.01 0.10 -0.04 1.90 1.30 1ityA12 ARG 423 HB3 -0.89 0.05 0.07 -0.04 1.80 0.99 1ityA12 ARG 423 HG2 -0.72 0.01 0.02 -0.04 1.67 0.94 1ityA12 ARG 423 HG3 -2.26 -0.08 -0.07 -0.04 1.67 -0.77 1ityA12 ARG 423 HD2 -1.84 -0.05 -0.13 -0.04 3.22 1.15 1ityA12 ARG 423 HD3 -0.53 0.06 -0.38 -0.04 3.22 2.34 1ityA12 TRP 424 H -0.08 0.49 -0.29 -0.55 7.97 7.54 1ityA12 TRP 424 HA -0.12 0.04 0.48 -0.75 4.62 4.26 1ityA12 TRP 424 HB2 -0.02 0.01 0.07 -0.04 3.23 3.25 1ityA12 TRP 424 HB3 -0.04 0.06 0.19 -0.04 3.23 3.40 1ityA12 TRP 424 HD1 0.27 -0.01 -0.07 -0.04 7.22 7.37 1ityA12 TRP 424 HE1 0.11 0.01 -0.06 -0.04 10.20 10.22 1ityA12 TRP 424 HE3 0.02 -0.00 -0.04 -0.04 7.59 7.52 1ityA12 TRP 424 HZ2 0.05 0.04 -0.05 -0.04 7.44 7.44 1ityA12 TRP 424 HZ3 0.05 -0.02 -0.03 -0.04 7.13 7.09 1ityA12 TRP 424 HH2 0.05 0.04 -0.02 -0.04 7.19 7.21 1ityA12 ARG 425 H 0.06 0.73 0.08 -0.55 8.46 8.78 1ityA12 ARG 425 HA -0.14 -0.05 0.33 -0.75 4.34 3.73 1ityA12 ARG 425 HB2 0.06 0.10 0.15 -0.04 1.90 2.16 1ityA12 ARG 425 HB3 -0.05 0.06 0.10 -0.04 1.80 1.87 1ityA12 ARG 425 HG2 0.05 -0.03 0.02 -0.04 1.67 1.67 1ityA12 ARG 425 HG3 0.02 -0.02 -0.02 -0.04 1.67 1.60 1ityA12 ARG 425 HD2 -0.05 0.04 -0.22 -0.04 3.22 2.95 1ityA12 ARG 425 HD3 -0.06 -0.07 -0.01 -0.04 3.22 3.04 1ityA12 THR 426 H -0.15 0.59 -0.27 -0.55 8.28 7.90 1ityA12 THR 426 HA -0.12 -0.01 0.33 -0.75 4.39 3.83 1ityA12 THR 426 HB -0.18 0.17 0.07 -0.04 4.32 4.33 1ityA12 THR 426 HG23 -0.11 -0.02 -0.06 -0.04 1.22 0.98 1ityA12 MET 427 H -0.30 0.38 -0.30 -0.55 8.47 7.71 1ityA12 MET 427 HA -0.20 0.07 0.57 -0.75 4.52 4.21 1ityA12 MET 427 HB2 -0.56 0.06 0.18 -0.04 2.15 1.79 1ityA12 MET 427 HB3 -0.31 0.14 0.03 -0.04 2.03 1.86 1ityA12 MET 427 HG2 -0.15 -0.04 0.02 -0.04 2.63 2.41 1ityA12 MET 427 HG3 -0.21 0.12 0.09 -0.04 2.56 2.51 1ityA12 MET 427 HE3 -0.02 0.01 0.03 -0.04 2.10 2.07 1ityA12 LYS 428 H -0.74 0.59 0.07 -0.55 8.42 7.79 1ityA12 LYS 428 HA -0.40 -0.05 0.24 -0.75 4.32 3.36 1ityA12 LYS 428 HB2 -1.25 -0.01 0.00 -0.04 1.87 0.57 1ityA12 LYS 428 HB3 -0.53 0.02 -0.01 -0.04 1.79 1.23 1ityA12 LYS 428 HG2 -0.10 -0.01 0.03 -0.04 1.46 1.34 1ityA12 LYS 428 HG3 0.09 -0.03 -0.04 -0.04 1.46 1.44 1ityA12 LYS 428 HD2 -0.07 0.09 -0.39 -0.04 1.69 1.28 1ityA12 LYS 428 HD3 0.03 0.00 -0.09 -0.04 1.68 1.57 1ityA12 LYS 428 HE2 0.12 -0.03 -0.07 -0.04 2.99 2.97 1ityA12 LYS 428 HE3 0.09 0.00 -0.06 -0.04 2.99 2.98 1ityA12 LYS 429 H -0.21 0.60 -0.46 -0.55 8.42 7.79 1ityA12 LYS 429 HA -0.08 -0.03 0.34 -0.75 4.32 3.79 1ityA12 LYS 429 HB2 -0.09 0.03 0.04 -0.04 1.87 1.82 1ityA12 LYS 429 HB3 -0.11 0.15 0.04 -0.04 1.79 1.83 1ityA12 LYS 429 HG2 -0.06 -0.01 -0.03 -0.04 1.46 1.32 1ityA12 LYS 429 HG3 -0.06 0.00 -0.27 -0.04 1.46 1.09 1ityA12 LYS 429 HD2 -0.04 -0.03 -0.01 -0.04 1.69 1.57 1ityA12 LYS 429 HD3 -0.04 -0.03 -0.03 -0.04 1.68 1.55 1ityA12 LYS 429 HE2 -0.03 0.00 0.08 -0.04 2.99 3.00 1ityA12 LYS 429 HE3 -0.02 -0.04 0.01 -0.04 2.99 2.90 1ityA12 LEU 430 H -0.11 0.35 -0.19 -0.55 8.37 7.87 1ityA12 LEU 430 HA -0.05 0.17 0.80 -0.75 4.35 4.52 1ityA12 LEU 430 HB2 -0.06 -0.02 0.02 -0.04 1.64 1.54 1ityA12 LEU 430 HB3 -0.06 -0.01 0.11 -0.04 1.64 1.65 1ityA12 LEU 430 HG -0.04 0.04 0.04 -0.04 1.64 1.64 1ityA12 LEU 430 HD13 -0.03 -0.01 0.01 -0.04 0.93 0.85 1ityA12 LEU 430 HD23 -0.03 -0.00 0.06 -0.04 0.89 0.87 1ityA12 LYS 431 H -0.10 0.50 -0.50 -0.55 8.42 7.76 1ityA12 LYS 431 HA -0.11 0.03 0.27 -0.75 4.32 3.75 1ityA12 LYS 431 HB2 -0.04 0.11 0.01 -0.04 1.87 1.90 1ityA12 LYS 431 HB3 -0.03 -0.05 0.18 -0.04 1.79 1.85 1ityA12 LYS 431 HG2 -0.03 0.01 0.03 -0.04 1.46 1.43 1ityA12 LYS 431 HG3 -0.04 0.04 -0.16 -0.04 1.46 1.26 1ityA12 LYS 431 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.61 1ityA12 LYS 431 HD3 -0.02 -0.00 -0.05 -0.04 1.68 1.57 1ityA12 LYS 431 HE2 0.00 -0.00 0.02 -0.04 2.99 2.97 1ityA12 LYS 431 HE3 0.00 -0.03 0.00 -0.04 2.99 2.93 1ityA12 LEU 432 H -0.17 0.56 -0.29 -0.55 8.37 7.93 1ityA12 LEU 432 HA -0.07 0.14 0.49 -0.75 4.35 4.16 1ityA12 LEU 432 HB2 -0.16 0.01 0.15 -0.04 1.64 1.60 1ityA12 LEU 432 HB3 -0.09 -0.07 0.13 -0.04 1.64 1.57 1ityA12 LEU 432 HG -0.08 -0.03 0.03 -0.04 1.64 1.52 1ityA12 LEU 432 HD13 -0.04 -0.00 -0.03 -0.04 0.93 0.81 1ityA12 LEU 432 HD23 -0.07 0.05 -0.18 -0.04 0.89 0.65 1ityA12 ILE 433 H -0.07 0.65 -0.64 -0.55 8.25 7.64 1ityA12 ILE 433 HA -0.05 0.04 0.66 -0.75 4.18 4.07 1ityA12 ILE 433 HB 0.01 0.07 0.02 -0.04 1.89 1.95 1ityA12 ILE 433 HG12 -0.37 -0.01 -0.17 -0.04 1.49 0.90 1ityA12 ILE 433 HG13 -0.20 -0.12 -0.36 -0.04 1.21 0.48 1ityA12 ILE 433 HG23 0.21 0.03 -0.13 -0.04 0.93 1.01 1ityA12 ILE 433 HD13 0.08 0.01 -0.04 -0.04 0.88 0.89 1ityA12 SER 434 H 0.06 0.11 0.05 -0.55 8.46 8.14 1ityA12 SER 434 HA 0.03 0.02 0.31 -0.75 4.49 4.10 1ityA12 SER 434 HB2 0.06 0.04 0.08 -0.04 3.95 4.09 1ityA12 SER 434 HB3 0.09 0.02 0.06 -0.04 3.93 4.06 1ityA12 SER 435 H 0.03 0.09 0.12 -0.55 8.46 8.15 1ityA12 SER 435 HA 0.05 0.19 0.58 -0.75 4.49 4.55 1ityA12 SER 435 HB2 0.03 0.09 0.28 -0.04 3.95 4.31 1ityA12 SER 435 HB3 0.03 0.11 -0.05 -0.04 3.93 3.98 1ityA12 ASP 436 H 0.04 0.09 -0.11 -0.55 8.40 7.88 1ityA12 ASP 436 HA 0.02 0.08 0.56 -0.75 4.63 4.53 1ityA12 ASP 436 HB2 0.03 -0.02 0.09 -0.04 2.71 2.77 1ityA12 ASP 436 HB3 0.04 0.01 0.14 -0.04 2.70 2.84 1ityA12 SER 437 H 0.02 0.30 0.29 -0.55 8.46 8.53 1ityA12 SER 437 HA 0.02 0.02 0.30 -0.75 4.49 4.07 1ityA12 SER 437 HB2 0.02 -0.06 -0.13 -0.04 3.95 3.74 1ityA12 SER 437 HB3 0.02 0.13 0.15 -0.04 3.93 4.20 1ityA12 GLU 438 H 0.03 0.41 -0.32 -0.55 8.60 8.18 1ityA12 GLU 438 HA 0.03 0.04 0.46 -0.75 4.29 4.06 1ityA12 GLU 438 HB2 0.05 -0.11 -0.40 -0.04 2.09 1.59 1ityA12 GLU 438 HB3 0.05 0.07 -0.15 -0.04 1.99 1.92 1ityA12 GLU 438 HG2 0.04 0.18 0.02 -0.04 2.34 2.53 1ityA12 GLU 438 HG3 0.05 -0.00 -0.22 -0.04 2.34 2.13 1ityA12 ASP 439 H 0.03 0.11 0.00 -0.55 8.40 7.99 1ityA12 ASP 439 HA 0.03 0.19 0.41 -0.75 4.63 4.51 1ityA12 ASP 439 HB2 0.02 0.08 -0.19 -0.04 2.71 2.58 1ityA12 ASP 439 HB3 0.02 -0.01 -0.04 -0.04 2.70 2.64