============================================================================= 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 -25.532 -5.092 3.597 -99.200 -91.000 TRP 11 1.040 -21.293 6.055 -1.502 -99.200 -91.000 TRP6 11 1.020 -19.600 6.350 -3.171 -99.200 -91.000 TRP 13 1.040 -20.741 -5.887 -4.053 -99.200 -91.000 TRP6 13 1.020 -19.276 -6.596 -5.814 -99.200 -91.000 TYR 26 0.840 -7.177 6.930 -12.345 -99.200 -91.000 TRP 31 1.040 -12.042 13.913 -5.383 -99.200 -91.000 TRP6 31 1.020 -11.909 11.855 -4.158 -99.200 -91.000 HIS 37 0.900 -10.022 7.176 -16.447 -99.200 -91.000 TYR 38 0.840 -11.489 2.215 -10.870 -99.200 -91.000 PHE 40 1.000 -17.120 5.347 -8.327 -99.200 -91.000 TRP 52 1.040 -10.612 8.792 0.126 -99.200 -91.000 TRP6 52 1.020 -10.168 6.451 -0.108 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ityA17 GLU 373 H 0.04 0.21 0.13 -0.55 8.60 8.43 1ityA17 GLU 373 HA 0.04 -0.06 0.19 -0.75 4.29 3.70 1ityA17 GLU 373 HB2 0.05 -0.00 0.03 -0.04 2.09 2.13 1ityA17 GLU 373 HB3 0.07 -0.00 0.01 -0.04 1.99 2.02 1ityA17 GLU 373 HG2 0.08 -0.03 -0.07 -0.04 2.34 2.28 1ityA17 GLU 373 HG3 0.11 -0.01 -0.06 -0.04 2.34 2.35 1ityA17 LYS 374 H 0.06 0.23 0.01 -0.55 8.42 8.17 1ityA17 LYS 374 HA 0.12 0.02 0.48 -0.75 4.32 4.19 1ityA17 LYS 374 HB2 0.05 0.13 -0.13 -0.04 1.87 1.87 1ityA17 LYS 374 HB3 0.04 0.01 -0.01 -0.04 1.79 1.79 1ityA17 LYS 374 HG2 0.06 0.06 -0.41 -0.04 1.46 1.13 1ityA17 LYS 374 HG3 0.06 -0.05 -0.07 -0.04 1.46 1.36 1ityA17 LYS 374 HD2 0.03 0.03 -0.06 -0.04 1.69 1.65 1ityA17 LYS 374 HD3 0.03 0.01 -0.04 -0.04 1.68 1.64 1ityA17 LYS 374 HE2 0.02 -0.02 -0.05 -0.04 2.99 2.90 1ityA17 LYS 374 HE3 0.02 0.02 -0.06 -0.04 2.99 2.94 1ityA17 HIS 375 H 0.26 0.10 -0.00 -0.55 8.41 8.22 1ityA17 HIS 375 HA 0.03 0.17 0.58 -0.75 4.63 4.65 1ityA17 HIS 375 HB2 0.05 -0.15 0.17 -0.04 3.26 3.29 1ityA17 HIS 375 HB3 0.05 0.02 0.12 -0.04 3.20 3.34 1ityA17 HIS 375 HD2 0.09 -0.01 -0.00 -0.04 6.97 7.01 1ityA17 HIS 375 HE1 0.06 0.04 -0.07 -0.04 7.75 7.74 1ityA17 ARG 376 H 0.17 -0.13 0.05 -0.55 8.46 8.00 1ityA17 ARG 376 HA 0.05 0.23 0.56 -0.75 4.34 4.43 1ityA17 ARG 376 HB2 0.08 -0.20 0.10 -0.04 1.90 1.83 1ityA17 ARG 376 HB3 0.04 0.09 0.03 -0.04 1.80 1.92 1ityA17 ARG 376 HG2 0.03 0.10 0.10 -0.04 1.67 1.87 1ityA17 ARG 376 HG3 0.05 0.01 -0.36 -0.04 1.67 1.34 1ityA17 ARG 376 HD2 0.04 -0.06 -0.03 -0.04 3.22 3.13 1ityA17 ARG 376 HD3 0.03 0.02 -0.00 -0.04 3.22 3.23 1ityA17 ALA 377 H 0.07 -0.12 0.24 -0.55 8.40 8.04 1ityA17 ALA 377 HA 0.03 0.25 0.63 -0.75 4.34 4.49 1ityA17 ALA 377 HB3 0.02 0.06 -0.04 -0.04 1.41 1.41 1ityA17 ARG 378 H 0.06 -0.13 0.19 -0.55 8.46 8.03 1ityA17 ARG 378 HA 0.04 0.19 0.49 -0.75 4.34 4.30 1ityA17 ARG 378 HB2 0.08 0.13 0.16 -0.04 1.90 2.23 1ityA17 ARG 378 HB3 0.08 -0.00 0.13 -0.04 1.80 1.97 1ityA17 ARG 378 HG2 0.17 0.01 0.03 -0.04 1.67 1.84 1ityA17 ARG 378 HG3 -0.00 -0.15 -0.01 -0.04 1.67 1.46 1ityA17 ARG 378 HD2 -0.06 -0.07 -0.09 -0.04 3.22 2.96 1ityA17 ARG 378 HD3 -0.03 0.05 -0.27 -0.04 3.22 2.93 1ityA17 LYS 379 H -0.01 -0.11 -0.40 -0.55 8.42 7.35 1ityA17 LYS 379 HA -0.10 0.08 0.35 -0.75 4.32 3.89 1ityA17 LYS 379 HB2 -0.14 -0.16 0.04 -0.04 1.87 1.56 1ityA17 LYS 379 HB3 0.00 0.04 0.06 -0.04 1.79 1.84 1ityA17 LYS 379 HG2 0.02 0.01 -0.02 -0.04 1.46 1.43 1ityA17 LYS 379 HG3 -0.01 0.12 -0.09 -0.04 1.46 1.44 1ityA17 LYS 379 HD2 -0.10 0.04 -0.10 -0.04 1.69 1.49 1ityA17 LYS 379 HD3 -0.09 -0.10 -0.08 -0.04 1.68 1.37 1ityA17 LYS 379 HE2 0.03 0.05 -0.07 -0.04 2.99 2.95 1ityA17 LYS 379 HE3 0.00 0.06 -0.10 -0.04 2.99 2.92 1ityA17 ARG 380 H 0.01 0.35 0.19 -0.55 8.46 8.47 1ityA17 ARG 380 HA 0.02 0.18 0.80 -0.75 4.34 4.58 1ityA17 ARG 380 HB2 0.06 -0.05 0.11 -0.04 1.90 1.98 1ityA17 ARG 380 HB3 0.03 -0.02 0.00 -0.04 1.80 1.77 1ityA17 ARG 380 HG2 0.02 0.04 -0.13 -0.04 1.67 1.56 1ityA17 ARG 380 HG3 0.02 0.05 -0.43 -0.04 1.67 1.27 1ityA17 ARG 380 HD2 0.01 0.06 -0.02 -0.04 3.22 3.23 1ityA17 ARG 380 HD3 0.02 -0.05 -0.01 -0.04 3.22 3.13 1ityA17 GLN 381 H 0.07 0.16 0.12 -0.55 8.47 8.26 1ityA17 GLN 381 HA 0.02 0.18 0.72 -0.75 4.36 4.52 1ityA17 GLN 381 HB2 0.09 -0.10 0.13 -0.04 2.15 2.23 1ityA17 GLN 381 HB3 0.03 0.01 0.06 -0.04 2.02 2.07 1ityA17 GLN 381 HG2 0.02 0.09 0.05 -0.04 2.40 2.52 1ityA17 GLN 381 HG3 0.04 -0.00 -0.38 -0.04 2.39 2.00 1ityA17 GLN 381 HE21 0.02 0.05 -0.01 -0.04 6.97 6.99 1ityA17 GLN 381 HE22 0.02 -0.02 -0.01 -0.04 7.69 7.64 1ityA17 ALA 382 H 0.11 0.10 0.13 -0.55 8.40 8.20 1ityA17 ALA 382 HA -0.05 0.20 0.74 -0.75 4.34 4.48 1ityA17 ALA 382 HB3 -0.27 0.00 0.09 -0.04 1.41 1.19 1ityA17 TRP 383 H -0.34 0.07 0.15 -0.55 7.97 7.30 1ityA17 TRP 383 HA 0.04 -0.06 0.40 -0.75 4.62 4.24 1ityA17 TRP 383 HB2 0.02 0.24 0.22 -0.04 3.23 3.67 1ityA17 TRP 383 HB3 0.05 0.01 0.13 -0.04 3.23 3.39 1ityA17 TRP 383 HD1 -0.00 0.01 -0.19 -0.04 7.22 7.00 1ityA17 TRP 383 HE1 -0.04 0.02 -0.05 -0.04 10.20 10.09 1ityA17 TRP 383 HE3 0.13 -0.06 -0.17 -0.04 7.59 7.46 1ityA17 TRP 383 HZ2 -0.13 -0.07 -0.33 -0.04 7.44 6.87 1ityA17 TRP 383 HZ3 0.18 0.10 -0.10 -0.04 7.13 7.27 1ityA17 TRP 383 HH2 -0.40 0.02 -0.12 -0.04 7.19 6.65 1ityA17 LEU 384 H 0.00 -0.02 0.12 -0.55 8.37 7.93 1ityA17 LEU 384 HA 0.13 0.23 0.44 -0.75 4.35 4.40 1ityA17 LEU 384 HB2 -0.22 -0.12 0.09 -0.04 1.64 1.35 1ityA17 LEU 384 HB3 -0.05 -0.00 0.16 -0.04 1.64 1.71 1ityA17 LEU 384 HG -0.06 -0.10 0.05 -0.04 1.64 1.50 1ityA17 LEU 384 HD13 -0.05 0.03 0.03 -0.04 0.93 0.90 1ityA17 LEU 384 HD23 0.06 0.06 -0.07 -0.04 0.89 0.89 1ityA17 TRP 385 H 0.35 0.21 0.15 -0.55 7.97 8.13 1ityA17 TRP 385 HA 0.12 0.13 0.40 -0.75 4.62 4.51 1ityA17 TRP 385 HB2 0.08 0.09 0.05 -0.04 3.23 3.41 1ityA17 TRP 385 HB3 0.10 0.06 0.15 -0.04 3.23 3.50 1ityA17 TRP 385 HD1 0.09 0.02 0.11 -0.04 7.22 7.40 1ityA17 TRP 385 HE1 0.05 0.07 0.03 -0.04 10.20 10.31 1ityA17 TRP 385 HE3 0.06 0.01 -0.22 -0.04 7.59 7.40 1ityA17 TRP 385 HZ2 0.03 0.05 0.01 -0.04 7.44 7.48 1ityA17 TRP 385 HZ3 0.04 0.05 -0.03 -0.04 7.13 7.15 1ityA17 TRP 385 HH2 0.02 0.06 -0.00 -0.04 7.19 7.23 1ityA17 GLU 386 H -1.55 0.08 -0.11 -0.55 8.60 6.47 1ityA17 GLU 386 HA -0.42 0.13 0.40 -0.75 4.29 3.65 1ityA17 GLU 386 HB2 -0.67 0.10 0.01 -0.04 2.09 1.49 1ityA17 GLU 386 HB3 -2.37 0.06 0.07 -0.04 1.99 -0.28 1ityA17 GLU 386 HG2 -1.16 -0.13 0.04 -0.04 2.34 1.04 1ityA17 GLU 386 HG3 -0.52 -0.00 -0.06 -0.04 2.34 1.71 1ityA17 GLU 387 H -0.20 0.00 -0.33 -0.55 8.60 7.53 1ityA17 GLU 387 HA -0.01 0.21 0.45 -0.75 4.29 4.19 1ityA17 GLU 387 HB2 0.24 0.03 0.11 -0.04 2.09 2.44 1ityA17 GLU 387 HB3 0.29 0.05 0.07 -0.04 1.99 2.36 1ityA17 GLU 387 HG2 -0.14 0.14 0.05 -0.04 2.34 2.35 1ityA17 GLU 387 HG3 -0.17 -0.06 0.08 -0.04 2.34 2.14 1ityA17 ASP 388 H 0.25 0.59 -0.12 -0.55 8.40 8.57 1ityA17 ASP 388 HA 0.31 0.02 0.41 -0.75 4.63 4.61 1ityA17 ASP 388 HB2 0.22 0.09 0.10 -0.04 2.71 3.07 1ityA17 ASP 388 HB3 0.18 0.00 -0.02 -0.04 2.70 2.82 1ityA17 LYS 389 H 0.15 0.51 -0.18 -0.55 8.42 8.36 1ityA17 LYS 389 HA 0.13 0.02 0.42 -0.75 4.32 4.14 1ityA17 LYS 389 HB2 0.21 0.04 0.12 -0.04 1.87 2.20 1ityA17 LYS 389 HB3 0.11 0.05 0.17 -0.04 1.79 2.08 1ityA17 LYS 389 HG2 0.13 -0.02 0.04 -0.04 1.46 1.56 1ityA17 LYS 389 HG3 0.20 -0.01 -0.01 -0.04 1.46 1.60 1ityA17 LYS 389 HD2 0.07 0.00 -0.41 -0.04 1.69 1.31 1ityA17 LYS 389 HD3 0.11 0.00 -0.07 -0.04 1.68 1.69 1ityA17 LYS 389 HE2 0.13 0.01 -0.04 -0.04 2.99 3.05 1ityA17 LYS 389 HE3 0.20 -0.02 -0.03 -0.04 2.99 3.10 1ityA17 ASN 390 H 0.02 0.57 -0.14 -0.55 8.53 8.43 1ityA17 ASN 390 HA -0.25 0.00 0.42 -0.75 4.76 4.17 1ityA17 ASN 390 HB2 -0.24 0.07 0.25 -0.04 2.88 2.92 1ityA17 ASN 390 HB3 -0.43 -0.04 0.02 -0.04 2.79 2.29 1ityA17 ASN 390 HD21 -0.49 0.56 0.14 -0.04 7.03 7.20 1ityA17 ASN 390 HD22 -0.18 -0.11 0.03 -0.04 7.74 7.43 1ityA17 LEU 391 H 0.28 0.60 -0.19 -0.55 8.37 8.52 1ityA17 LEU 391 HA 0.30 -0.01 0.37 -0.75 4.35 4.25 1ityA17 LEU 391 HB2 0.55 0.06 0.09 -0.04 1.64 2.30 1ityA17 LEU 391 HB3 0.28 0.11 0.18 -0.04 1.64 2.17 1ityA17 LEU 391 HG 0.05 -0.02 -0.14 -0.04 1.64 1.49 1ityA17 LEU 391 HD13 0.09 -0.02 -0.02 -0.04 0.93 0.94 1ityA17 LEU 391 HD23 -0.11 0.00 -0.03 -0.04 0.89 0.71 1ityA17 ARG 392 H 0.15 0.65 -0.03 -0.55 8.46 8.69 1ityA17 ARG 392 HA 0.02 -0.02 0.38 -0.75 4.34 3.97 1ityA17 ARG 392 HB2 0.32 0.02 0.13 -0.04 1.90 2.32 1ityA17 ARG 392 HB3 0.13 0.10 0.17 -0.04 1.80 2.16 1ityA17 ARG 392 HG2 0.15 0.01 -0.15 -0.04 1.67 1.63 1ityA17 ARG 392 HG3 0.41 -0.04 0.03 -0.04 1.67 2.03 1ityA17 ARG 392 HD2 0.12 0.02 -0.02 -0.04 3.22 3.30 1ityA17 ARG 392 HD3 0.13 -0.00 -0.03 -0.04 3.22 3.28 1ityA17 SER 393 H -0.08 0.64 -0.12 -0.55 8.46 8.35 1ityA17 SER 393 HA -0.07 0.01 0.37 -0.75 4.49 4.05 1ityA17 SER 393 HB2 -0.04 0.04 0.10 -0.04 3.95 4.00 1ityA17 SER 393 HB3 -0.45 0.08 0.12 -0.04 3.93 3.63 1ityA17 GLY 394 H -0.44 0.61 -0.23 -0.55 8.43 7.82 1ityA17 GLY 394 HA2 -0.01 0.01 0.38 -0.51 4.01 3.88 1ityA17 GLY 394 HA3 -0.13 0.06 0.32 -0.51 4.01 3.75 1ityA17 VAL 395 H -0.36 0.71 -0.02 -0.55 8.24 8.02 1ityA17 VAL 395 HA -0.47 -0.07 0.23 -0.75 4.13 3.07 1ityA17 VAL 395 HB -0.94 0.14 0.11 -0.04 2.12 1.39 1ityA17 VAL 395 HG13 -0.45 -0.03 -0.10 -0.04 0.97 0.36 1ityA17 VAL 395 HG23 -1.37 0.00 -0.03 -0.04 0.95 -0.49 1ityA17 ARG 396 H -0.19 0.56 -0.20 -0.55 8.46 8.07 1ityA17 ARG 396 HA -0.08 0.00 0.43 -0.75 4.34 3.94 1ityA17 ARG 396 HB2 -0.07 0.10 0.11 -0.04 1.90 2.00 1ityA17 ARG 396 HB3 -0.04 -0.03 0.02 -0.04 1.80 1.71 1ityA17 ARG 396 HG2 0.03 -0.04 0.01 -0.04 1.67 1.63 1ityA17 ARG 396 HG3 0.02 0.09 0.05 -0.04 1.67 1.79 1ityA17 ARG 396 HD2 0.09 -0.06 -0.03 -0.04 3.22 3.19 1ityA17 ARG 396 HD3 0.04 -0.01 -0.08 -0.04 3.22 3.13 1ityA17 LYS 397 H -0.22 0.45 -0.21 -0.55 8.42 7.90 1ityA17 LYS 397 HA -0.26 0.01 0.47 -0.75 4.32 3.79 1ityA17 LYS 397 HB2 -0.21 0.06 0.10 -0.04 1.87 1.78 1ityA17 LYS 397 HB3 -0.71 -0.01 0.13 -0.04 1.79 1.16 1ityA17 LYS 397 HG2 -1.24 -0.01 -0.13 -0.04 1.46 0.03 1ityA17 LYS 397 HG3 -0.31 -0.02 0.06 -0.04 1.46 1.14 1ityA17 LYS 397 HD2 -0.01 -0.01 -0.06 -0.04 1.69 1.57 1ityA17 LYS 397 HD3 -0.07 -0.03 -0.04 -0.04 1.68 1.50 1ityA17 LYS 397 HE2 -0.03 -0.02 -0.01 -0.04 2.99 2.89 1ityA17 LYS 397 HE3 0.03 0.03 -0.03 -0.04 2.99 2.98 1ityA17 TYR 398 H -0.25 0.52 -0.01 -0.55 8.29 8.00 1ityA17 TYR 398 HA -0.07 0.15 0.84 -0.75 4.56 4.72 1ityA17 TYR 398 HB2 -0.19 -0.00 0.01 -0.04 3.06 2.84 1ityA17 TYR 398 HB3 -0.13 -0.08 0.11 -0.04 2.98 2.83 1ityA17 TYR 398 HD2 -0.04 0.03 -0.04 -0.04 7.15 7.06 1ityA17 TYR 398 HE2 0.22 -0.01 -0.06 -0.04 6.85 6.96 1ityA17 GLY 399 H -0.16 0.39 -0.01 -0.55 8.43 8.11 1ityA17 GLY 399 HA2 -0.14 0.05 0.39 -0.51 4.01 3.81 1ityA17 GLY 399 HA3 -0.12 0.13 0.62 -0.51 4.01 4.14 1ityA17 GLU 400 H -0.19 0.17 0.11 -0.55 8.60 8.14 1ityA17 GLU 400 HA -0.86 -0.07 0.36 -0.75 4.29 2.96 1ityA17 GLU 400 HB2 -0.06 0.03 0.11 -0.04 2.09 2.13 1ityA17 GLU 400 HB3 -0.02 0.05 0.12 -0.04 1.99 2.10 1ityA17 GLU 400 HG2 0.17 0.01 -0.14 -0.04 2.34 2.34 1ityA17 GLU 400 HG3 -0.09 -0.06 0.01 -0.04 2.34 2.16 1ityA17 GLY 401 H -1.66 0.06 0.11 -0.55 8.43 6.39 1ityA17 GLY 401 HA2 -0.26 -0.01 0.37 -0.51 4.01 3.60 1ityA17 GLY 401 HA3 -0.24 0.25 0.71 -0.51 4.01 4.23 1ityA17 ASN 402 H -0.54 0.71 -0.05 -0.55 8.53 8.10 1ityA17 ASN 402 HA -0.20 0.07 0.52 -0.75 4.76 4.39 1ityA17 ASN 402 HB2 -0.20 0.14 0.03 -0.04 2.88 2.80 1ityA17 ASN 402 HB3 -0.20 -0.13 0.16 -0.04 2.79 2.59 1ityA17 ASN 402 HD21 -0.20 0.40 -0.15 -0.04 7.03 7.04 1ityA17 ASN 402 HD22 -0.11 -0.04 -0.03 -0.04 7.74 7.52 1ityA17 TRP 403 H -0.36 0.63 -0.46 -0.55 7.97 7.23 1ityA17 TRP 403 HA -0.09 0.06 0.31 -0.75 4.62 4.15 1ityA17 TRP 403 HB2 -0.05 0.03 0.10 -0.04 3.23 3.26 1ityA17 TRP 403 HB3 -0.07 -0.04 0.08 -0.04 3.23 3.16 1ityA17 TRP 403 HD1 -0.03 0.10 0.07 -0.04 7.22 7.32 1ityA17 TRP 403 HE1 -0.02 0.09 0.02 -0.04 10.20 10.25 1ityA17 TRP 403 HE3 -0.15 -0.02 -0.07 -0.04 7.59 7.31 1ityA17 TRP 403 HZ2 0.01 0.10 -0.02 -0.04 7.44 7.48 1ityA17 TRP 403 HZ3 -0.41 0.05 -0.13 -0.04 7.13 6.60 1ityA17 TRP 403 HH2 -0.67 0.06 -0.07 -0.04 7.19 6.47 1ityA17 SER 404 H 0.07 0.17 -0.12 -0.55 8.46 8.03 1ityA17 SER 404 HA 0.05 0.05 0.39 -0.75 4.49 4.23 1ityA17 SER 404 HB2 -0.04 0.01 0.07 -0.04 3.95 3.95 1ityA17 SER 404 HB3 -0.01 0.07 0.03 -0.04 3.93 3.98 1ityA17 LYS 405 H -0.17 0.10 -0.22 -0.55 8.42 7.57 1ityA17 LYS 405 HA -0.46 0.06 0.41 -0.75 4.32 3.57 1ityA17 LYS 405 HB2 -0.49 0.10 0.12 -0.04 1.87 1.56 1ityA17 LYS 405 HB3 -1.26 0.05 -0.01 -0.04 1.79 0.53 1ityA17 LYS 405 HG2 -0.25 -0.10 0.01 -0.04 1.46 1.08 1ityA17 LYS 405 HG3 -0.31 0.06 0.04 -0.04 1.46 1.21 1ityA17 LYS 405 HD2 -0.56 0.05 0.01 -0.04 1.69 1.15 1ityA17 LYS 405 HD3 -0.49 -0.03 0.03 -0.04 1.68 1.15 1ityA17 LYS 405 HE2 -0.07 -0.04 -0.02 -0.04 2.99 2.83 1ityA17 LYS 405 HE3 -0.08 0.03 0.00 -0.04 2.99 2.91 1ityA17 ILE 406 H -0.14 0.43 -0.18 -0.55 8.25 7.81 1ityA17 ILE 406 HA 0.27 0.04 0.38 -0.75 4.18 4.12 1ityA17 ILE 406 HB 0.16 -0.00 0.10 -0.04 1.89 2.11 1ityA17 ILE 406 HG12 0.20 -0.05 -0.15 -0.04 1.49 1.46 1ityA17 ILE 406 HG13 -0.01 0.15 -0.08 -0.04 1.21 1.24 1ityA17 ILE 406 HG23 0.30 0.00 -0.14 -0.04 0.93 1.04 1ityA17 ILE 406 HD13 -0.34 -0.02 -0.32 -0.04 0.88 0.16 1ityA17 LEU 407 H 0.13 0.60 -0.06 -0.55 8.37 8.49 1ityA17 LEU 407 HA 0.35 -0.03 0.28 -0.75 4.35 4.20 1ityA17 LEU 407 HB2 0.06 -0.07 0.09 -0.04 1.64 1.68 1ityA17 LEU 407 HB3 0.08 0.06 0.15 -0.04 1.64 1.89 1ityA17 LEU 407 HG 0.10 0.01 0.02 -0.04 1.64 1.72 1ityA17 LEU 407 HD13 0.00 -0.05 -0.04 -0.04 0.93 0.81 1ityA17 LEU 407 HD23 0.07 0.01 -0.20 -0.04 0.89 0.73 1ityA17 LEU 408 H 0.06 0.48 -0.19 -0.55 8.37 8.17 1ityA17 LEU 408 HA 0.10 -0.01 0.46 -0.75 4.35 4.15 1ityA17 LEU 408 HB2 0.05 0.02 0.16 -0.04 1.64 1.84 1ityA17 LEU 408 HB3 0.17 -0.04 -0.03 -0.04 1.64 1.70 1ityA17 LEU 408 HG 0.04 0.02 0.06 -0.04 1.64 1.72 1ityA17 LEU 408 HD13 0.01 -0.04 -0.11 -0.04 0.93 0.74 1ityA17 LEU 408 HD23 0.04 -0.02 -0.00 -0.04 0.89 0.88 1ityA17 HIS 409 H 0.15 0.56 0.02 -0.55 8.41 8.60 1ityA17 HIS 409 HA -0.05 -0.00 0.48 -0.75 4.63 4.30 1ityA17 HIS 409 HB2 0.07 0.05 0.14 -0.04 3.26 3.48 1ityA17 HIS 409 HB3 -0.07 -0.07 0.02 -0.04 3.20 3.03 1ityA17 HIS 409 HD2 -0.07 -0.10 -0.11 -0.04 6.97 6.65 1ityA17 HIS 409 HE1 -0.10 -0.02 -0.01 -0.04 7.75 7.58 1ityA17 TYR 410 H 0.37 0.57 0.06 -0.55 8.29 8.74 1ityA17 TYR 410 HA -0.03 0.03 0.67 -0.75 4.56 4.47 1ityA17 TYR 410 HB2 0.21 0.13 0.03 -0.04 3.06 3.38 1ityA17 TYR 410 HB3 -0.38 -0.07 0.02 -0.04 2.98 2.51 1ityA17 TYR 410 HD2 0.10 -0.02 0.06 -0.04 7.15 7.25 1ityA17 TYR 410 HE2 0.09 -0.01 -0.06 -0.04 6.85 6.84 1ityA17 LYS 411 H -0.15 0.05 0.14 -0.55 8.42 7.91 1ityA17 LYS 411 HA -0.08 0.21 0.71 -0.75 4.32 4.40 1ityA17 LYS 411 HB2 -0.19 -0.08 0.06 -0.04 1.87 1.62 1ityA17 LYS 411 HB3 -0.13 -0.03 0.01 -0.04 1.79 1.60 1ityA17 LYS 411 HG2 -0.09 0.00 0.05 -0.04 1.46 1.37 1ityA17 LYS 411 HG3 -0.08 -0.03 0.01 -0.04 1.46 1.31 1ityA17 LYS 411 HD2 -0.04 0.18 -0.33 -0.04 1.69 1.45 1ityA17 LYS 411 HD3 -0.05 0.02 -0.04 -0.04 1.68 1.56 1ityA17 LYS 411 HE2 -0.04 -0.06 -0.00 -0.04 2.99 2.84 1ityA17 LYS 411 HE3 -0.04 -0.05 0.04 -0.04 2.99 2.90 1ityA17 PHE 412 H 0.00 0.38 0.24 -0.55 8.34 8.41 1ityA17 PHE 412 HA -0.16 0.01 0.58 -0.75 4.62 4.29 1ityA17 PHE 412 HB2 -0.06 0.06 -0.00 -0.04 3.15 3.10 1ityA17 PHE 412 HB3 -0.26 -0.11 0.00 -0.04 3.06 2.65 1ityA17 PHE 412 HD2 0.01 0.02 -0.10 -0.04 7.28 7.17 1ityA17 PHE 412 HE2 0.27 0.13 -0.25 -0.04 7.38 7.50 1ityA17 PHE 412 HZ 0.10 0.01 -0.35 -0.04 7.32 7.03 1ityA17 ASN 413 H -0.15 0.09 0.06 -0.55 8.53 7.98 1ityA17 ASN 413 HA -0.07 0.17 0.55 -0.75 4.76 4.66 1ityA17 ASN 413 HB2 -0.20 -0.09 0.20 -0.04 2.88 2.74 1ityA17 ASN 413 HB3 -0.11 0.10 0.14 -0.04 2.79 2.88 1ityA17 ASN 413 HD21 -0.18 -0.12 0.07 -0.04 7.03 6.77 1ityA17 ASN 413 HD22 -0.15 0.04 -0.02 -0.04 7.74 7.57 1ityA17 ASN 414 H -0.02 0.59 0.02 -0.55 8.53 8.57 1ityA17 ASN 414 HA -0.02 0.08 0.24 -0.75 4.76 4.31 1ityA17 ASN 414 HB2 -0.03 0.02 -0.02 -0.04 2.88 2.81 1ityA17 ASN 414 HB3 -0.06 0.11 0.02 -0.04 2.79 2.82 1ityA17 ASN 414 HD21 -0.03 0.02 0.02 -0.04 7.03 7.00 1ityA17 ASN 414 HD22 -0.02 -0.01 0.02 -0.04 7.74 7.69 1ityA17 ARG 415 H -0.07 0.14 -0.25 -0.55 8.46 7.73 1ityA17 ARG 415 HA -0.13 0.13 0.76 -0.75 4.34 4.36 1ityA17 ARG 415 HB2 -0.39 0.02 -0.00 -0.04 1.90 1.49 1ityA17 ARG 415 HB3 -0.22 0.00 -0.05 -0.04 1.80 1.49 1ityA17 ARG 415 HG2 -0.41 -0.17 -0.32 -0.04 1.67 0.72 1ityA17 ARG 415 HG3 -1.55 -0.05 -0.07 -0.04 1.67 -0.04 1ityA17 ARG 415 HD2 -0.29 0.26 -0.53 -0.04 3.22 2.63 1ityA17 ARG 415 HD3 -0.52 -0.06 -0.09 -0.04 3.22 2.50 1ityA17 THR 416 H -0.03 0.17 0.10 -0.55 8.28 7.98 1ityA17 THR 416 HA -0.03 0.17 0.38 -0.75 4.39 4.16 1ityA17 THR 416 HB -0.03 -0.02 0.12 -0.04 4.32 4.35 1ityA17 THR 416 HG23 -0.02 0.07 0.04 -0.04 1.22 1.27 1ityA17 SER 417 H -0.03 0.24 0.14 -0.55 8.46 8.27 1ityA17 SER 417 HA -0.07 0.12 0.35 -0.75 4.49 4.14 1ityA17 SER 417 HB2 -0.01 0.02 0.08 -0.04 3.95 4.00 1ityA17 SER 417 HB3 0.07 0.00 0.02 -0.04 3.93 3.98 1ityA17 VAL 418 H -0.09 0.07 -0.25 -0.55 8.24 7.42 1ityA17 VAL 418 HA -0.21 0.13 0.42 -0.75 4.13 3.71 1ityA17 VAL 418 HB -0.06 -0.05 0.05 -0.04 2.12 2.02 1ityA17 VAL 418 HG13 -0.07 0.03 -0.08 -0.04 0.97 0.82 1ityA17 VAL 418 HG23 -0.05 0.02 0.02 -0.04 0.95 0.90 1ityA17 MET 419 H -0.06 0.04 -0.27 -0.55 8.47 7.63 1ityA17 MET 419 HA -0.01 0.07 0.40 -0.75 4.52 4.22 1ityA17 MET 419 HB2 0.05 -0.03 0.11 -0.04 2.15 2.24 1ityA17 MET 419 HB3 0.14 0.09 0.03 -0.04 2.03 2.24 1ityA17 MET 419 HG2 0.36 -0.01 -0.02 -0.04 2.63 2.91 1ityA17 MET 419 HG3 0.51 -0.02 -0.04 -0.04 2.56 2.97 1ityA17 MET 419 HE3 0.05 -0.00 0.00 -0.04 2.10 2.10 1ityA17 LEU 420 H -0.13 0.57 -0.26 -0.55 8.37 8.00 1ityA17 LEU 420 HA -0.19 0.00 0.33 -0.75 4.35 3.74 1ityA17 LEU 420 HB2 -0.35 0.07 0.13 -0.04 1.64 1.44 1ityA17 LEU 420 HB3 -0.36 -0.01 -0.06 -0.04 1.64 1.16 1ityA17 LEU 420 HG -0.16 -0.03 -0.06 -0.04 1.64 1.35 1ityA17 LEU 420 HD13 -0.21 -0.05 -0.28 -0.04 0.93 0.34 1ityA17 LEU 420 HD23 -0.07 0.01 -0.07 -0.04 0.89 0.72 1ityA17 LYS 421 H -0.92 0.56 -0.12 -0.55 8.42 7.39 1ityA17 LYS 421 HA -1.28 -0.01 0.37 -0.75 4.32 2.65 1ityA17 LYS 421 HB2 -1.48 -0.03 0.12 -0.04 1.87 0.44 1ityA17 LYS 421 HB3 -0.55 0.10 0.19 -0.04 1.79 1.49 1ityA17 LYS 421 HG2 -0.14 -0.01 -0.01 -0.04 1.46 1.26 1ityA17 LYS 421 HG3 -0.16 0.03 -0.23 -0.04 1.46 1.06 1ityA17 LYS 421 HD2 0.12 -0.06 0.08 -0.04 1.69 1.78 1ityA17 LYS 421 HD3 0.41 -0.04 0.01 -0.04 1.68 2.02 1ityA17 LYS 421 HE2 0.09 0.02 -0.04 -0.04 2.99 3.01 1ityA17 LYS 421 HE3 0.27 0.02 -0.02 -0.04 2.99 3.23 1ityA17 ASP 422 H -0.29 0.61 -0.12 -0.55 8.40 8.05 1ityA17 ASP 422 HA -0.12 0.04 0.38 -0.75 4.63 4.17 1ityA17 ASP 422 HB2 -0.10 0.01 0.08 -0.04 2.71 2.65 1ityA17 ASP 422 HB3 -0.11 0.00 0.18 -0.04 2.70 2.73 1ityA17 ARG 423 H -0.26 0.65 -0.01 -0.55 8.46 8.29 1ityA17 ARG 423 HA -0.30 0.00 0.38 -0.75 4.34 3.67 1ityA17 ARG 423 HB2 -0.70 0.07 0.14 -0.04 1.90 1.36 1ityA17 ARG 423 HB3 -0.92 0.03 0.11 -0.04 1.80 0.99 1ityA17 ARG 423 HG2 -0.80 -0.01 0.04 -0.04 1.67 0.86 1ityA17 ARG 423 HG3 -2.74 -0.07 -0.02 -0.04 1.67 -1.20 1ityA17 ARG 423 HD2 -0.54 0.02 -0.20 -0.04 3.22 2.46 1ityA17 ARG 423 HD3 -0.37 -0.03 0.00 -0.04 3.22 2.78 1ityA17 TRP 424 H -0.12 0.61 -0.14 -0.55 7.97 7.77 1ityA17 TRP 424 HA -0.15 -0.03 0.38 -0.75 4.62 4.07 1ityA17 TRP 424 HB2 -0.05 -0.00 0.08 -0.04 3.23 3.21 1ityA17 TRP 424 HB3 -0.09 0.07 0.15 -0.04 3.23 3.32 1ityA17 TRP 424 HD1 0.29 0.03 -0.11 -0.04 7.22 7.38 1ityA17 TRP 424 HE1 0.10 0.03 -0.06 -0.04 10.20 10.22 1ityA17 TRP 424 HE3 -0.01 -0.03 -0.05 -0.04 7.59 7.46 1ityA17 TRP 424 HZ2 0.02 0.02 -0.05 -0.04 7.44 7.40 1ityA17 TRP 424 HZ3 0.02 -0.03 -0.04 -0.04 7.13 7.04 1ityA17 TRP 424 HH2 0.01 0.02 0.00 -0.04 7.19 7.18 1ityA17 ARG 425 H 0.07 0.71 0.02 -0.55 8.46 8.70 1ityA17 ARG 425 HA -0.10 0.02 0.39 -0.75 4.34 3.89 1ityA17 ARG 425 HB2 0.02 -0.02 0.07 -0.04 1.90 1.93 1ityA17 ARG 425 HB3 0.10 -0.01 0.13 -0.04 1.80 1.99 1ityA17 ARG 425 HG2 -0.02 -0.09 -0.04 -0.04 1.67 1.47 1ityA17 ARG 425 HG3 -0.06 0.17 0.18 -0.04 1.67 1.91 1ityA17 ARG 425 HD2 -0.05 -0.06 -0.06 -0.04 3.22 3.01 1ityA17 ARG 425 HD3 -0.06 0.04 -0.48 -0.04 3.22 2.68 1ityA17 THR 426 H -0.13 0.53 -0.34 -0.55 8.28 7.79 1ityA17 THR 426 HA -0.10 0.03 0.46 -0.75 4.39 4.02 1ityA17 THR 426 HB -0.15 0.11 0.20 -0.04 4.32 4.44 1ityA17 THR 426 HG23 -0.09 -0.03 -0.06 -0.04 1.22 1.00 1ityA17 MET 427 H -0.22 0.52 0.05 -0.55 8.47 8.27 1ityA17 MET 427 HA -0.16 0.00 0.48 -0.75 4.52 4.09 1ityA17 MET 427 HB2 -0.21 -0.15 0.10 -0.04 2.15 1.85 1ityA17 MET 427 HB3 -0.18 -0.00 0.13 -0.04 2.03 1.95 1ityA17 MET 427 HG2 -0.30 0.21 0.22 -0.04 2.63 2.72 1ityA17 MET 427 HG3 -0.61 0.10 0.06 -0.04 2.56 2.08 1ityA17 MET 427 HE3 -0.08 -0.01 -0.01 -0.04 2.10 1.96 1ityA17 LYS 428 H -0.41 0.54 -0.23 -0.55 8.42 7.78 1ityA17 LYS 428 HA -0.35 0.18 0.38 -0.75 4.32 3.77 1ityA17 LYS 428 HB2 -0.74 -0.03 0.04 -0.04 1.87 1.11 1ityA17 LYS 428 HB3 -0.24 0.06 0.03 -0.04 1.79 1.60 1ityA17 LYS 428 HG2 -0.18 0.17 0.09 -0.04 1.46 1.50 1ityA17 LYS 428 HG3 -0.30 -0.14 -0.07 -0.04 1.46 0.91 1ityA17 LYS 428 HD2 -0.05 0.02 -0.06 -0.04 1.69 1.56 1ityA17 LYS 428 HD3 -0.02 0.08 -0.01 -0.04 1.68 1.68 1ityA17 LYS 428 HE2 0.12 -0.01 -0.02 -0.04 2.99 3.04 1ityA17 LYS 428 HE3 0.19 -0.08 -0.04 -0.04 2.99 3.02 1ityA17 LYS 429 H -0.15 0.34 -0.52 -0.55 8.42 7.54 1ityA17 LYS 429 HA -0.07 0.01 0.38 -0.75 4.32 3.88 1ityA17 LYS 429 HB2 -0.08 -0.01 0.17 -0.04 1.87 1.91 1ityA17 LYS 429 HB3 -0.06 -0.06 0.01 -0.04 1.79 1.64 1ityA17 LYS 429 HG2 -0.05 -0.07 0.07 -0.04 1.46 1.36 1ityA17 LYS 429 HG3 -0.08 0.27 0.22 -0.04 1.46 1.82 1ityA17 LYS 429 HD2 -0.05 -0.08 0.03 -0.04 1.69 1.55 1ityA17 LYS 429 HD3 -0.07 0.05 0.12 -0.04 1.68 1.74 1ityA17 LYS 429 HE2 -0.04 0.00 -0.00 -0.04 2.99 2.91 1ityA17 LYS 429 HE3 -0.04 -0.02 0.01 -0.04 2.99 2.90 1ityA17 LEU 430 H -0.09 0.07 -0.07 -0.55 8.37 7.73 1ityA17 LEU 430 HA -0.07 0.13 0.21 -0.75 4.35 3.86 1ityA17 LEU 430 HB2 -0.04 0.12 -0.26 -0.04 1.64 1.41 1ityA17 LEU 430 HB3 -0.04 -0.06 0.00 -0.04 1.64 1.50 1ityA17 LEU 430 HG -0.04 -0.03 0.07 -0.04 1.64 1.61 1ityA17 LEU 430 HD13 -0.03 0.01 0.06 -0.04 0.93 0.93 1ityA17 LEU 430 HD23 -0.03 -0.02 0.01 -0.04 0.89 0.81 1ityA17 LYS 431 H -0.11 0.49 0.12 -0.55 8.42 8.38 1ityA17 LYS 431 HA -0.05 0.13 0.67 -0.75 4.32 4.31 1ityA17 LYS 431 HB2 -0.09 0.02 0.17 -0.04 1.87 1.92 1ityA17 LYS 431 HB3 -0.12 -0.05 0.22 -0.04 1.79 1.80 1ityA17 LYS 431 HG2 -0.05 -0.01 -0.07 -0.04 1.46 1.29 1ityA17 LYS 431 HG3 -0.05 0.02 0.06 -0.04 1.46 1.45 1ityA17 LYS 431 HD2 -0.07 0.03 -0.00 -0.04 1.69 1.60 1ityA17 LYS 431 HD3 -0.08 -0.05 0.00 -0.04 1.68 1.52 1ityA17 LYS 431 HE2 -0.03 0.03 -0.03 -0.04 2.99 2.92 1ityA17 LYS 431 HE3 -0.03 -0.03 -0.04 -0.04 2.99 2.85 1ityA17 LEU 432 H -0.11 0.19 -0.02 -0.55 8.37 7.87 1ityA17 LEU 432 HA -0.05 0.14 0.39 -0.75 4.35 4.08 1ityA17 LEU 432 HB2 -0.04 0.18 -0.07 -0.04 1.64 1.67 1ityA17 LEU 432 HB3 -0.07 -0.12 -0.06 -0.04 1.64 1.36 1ityA17 LEU 432 HG -0.03 -0.04 -0.27 -0.04 1.64 1.26 1ityA17 LEU 432 HD13 -0.02 0.01 0.03 -0.04 0.93 0.92 1ityA17 LEU 432 HD23 -0.00 -0.01 -0.04 -0.04 0.89 0.79 1ityA17 ILE 433 H -0.17 0.09 0.02 -0.55 8.25 7.64 1ityA17 ILE 433 HA -0.09 0.03 0.47 -0.75 4.18 3.83 1ityA17 ILE 433 HB -0.53 0.03 0.06 -0.04 1.89 1.41 1ityA17 ILE 433 HG12 -0.07 0.03 -0.03 -0.04 1.49 1.38 1ityA17 ILE 433 HG13 -0.19 -0.04 0.02 -0.04 1.21 0.96 1ityA17 ILE 433 HG23 -0.26 0.01 -0.08 -0.04 0.93 0.56 1ityA17 ILE 433 HD13 -0.20 0.01 -0.01 -0.04 0.88 0.64 1ityA17 SER 434 H -0.05 0.23 0.27 -0.55 8.46 8.36 1ityA17 SER 434 HA -0.07 0.19 0.37 -0.75 4.49 4.23 1ityA17 SER 434 HB2 -0.02 0.03 -0.06 -0.04 3.95 3.86 1ityA17 SER 434 HB3 -0.03 0.04 0.05 -0.04 3.93 3.95 1ityA17 SER 435 H -0.02 -0.05 -0.23 -0.55 8.46 7.62 1ityA17 SER 435 HA 0.09 -0.05 0.29 -0.75 4.49 4.06 1ityA17 SER 435 HB2 0.17 -0.05 0.04 -0.04 3.95 4.06 1ityA17 SER 435 HB3 0.07 -0.03 -0.13 -0.04 3.93 3.79 1ityA17 ASP 436 H 0.04 0.44 0.29 -0.55 8.40 8.62 1ityA17 ASP 436 HA 0.02 0.07 0.45 -0.75 4.63 4.41 1ityA17 ASP 436 HB2 0.04 0.08 -0.19 -0.04 2.71 2.59 1ityA17 ASP 436 HB3 0.04 -0.01 -0.07 -0.04 2.70 2.61 1ityA17 SER 437 H 0.01 0.08 0.09 -0.55 8.46 8.10 1ityA17 SER 437 HA 0.01 0.01 0.35 -0.75 4.49 4.11 1ityA17 SER 437 HB2 0.01 -0.05 0.14 -0.04 3.95 4.00 1ityA17 SER 437 HB3 0.01 -0.00 0.09 -0.04 3.93 3.99 1ityA17 GLU 438 H 0.01 0.18 0.13 -0.55 8.60 8.37 1ityA17 GLU 438 HA 0.01 0.13 0.43 -0.75 4.29 4.10 1ityA17 GLU 438 HB2 -0.00 -0.03 0.10 -0.04 2.09 2.11 1ityA17 GLU 438 HB3 -0.00 0.23 0.39 -0.04 1.99 2.56 1ityA17 GLU 438 HG2 0.00 -0.07 -0.38 -0.04 2.34 1.85 1ityA17 GLU 438 HG3 0.00 -0.06 -0.10 -0.04 2.34 2.14 1ityA17 ASP 439 H 0.01 0.08 0.05 -0.55 8.40 7.99 1ityA17 ASP 439 HA 0.01 0.22 0.50 -0.75 4.63 4.61 1ityA17 ASP 439 HB2 0.01 0.04 0.07 -0.04 2.71 2.79 1ityA17 ASP 439 HB3 0.00 0.04 0.02 -0.04 2.70 2.73