============================================================================= 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 -46.704 3.687 10.206 -99.200 -91.000 TRP 11 1.040 -21.201 6.001 -1.025 -99.200 -91.000 TRP6 11 1.020 -19.470 6.126 -2.677 -99.200 -91.000 TRP 13 1.040 -20.503 -5.885 -3.552 -99.200 -91.000 TRP6 13 1.020 -19.098 -6.520 -5.388 -99.200 -91.000 TYR 26 0.840 -7.097 6.519 -12.758 -99.200 -91.000 TRP 31 1.040 -12.321 13.987 -5.539 -99.200 -91.000 TRP6 31 1.020 -11.811 11.939 -4.400 -99.200 -91.000 HIS 37 0.900 -9.771 7.675 -15.798 -99.200 -91.000 TYR 38 0.840 -11.014 2.097 -10.712 -99.200 -91.000 PHE 40 1.000 -16.996 5.328 -8.128 -99.200 -91.000 TRP 52 1.040 -10.305 8.552 -0.002 -99.200 -91.000 TRP6 52 1.020 -10.203 6.156 -0.003 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ityA14 GLU 373 H 0.13 0.18 0.13 -0.55 8.60 8.50 1ityA14 GLU 373 HA 0.04 -0.06 0.13 -0.75 4.29 3.64 1ityA14 GLU 373 HB2 0.00 -0.00 0.05 -0.04 2.09 2.10 1ityA14 GLU 373 HB3 -0.06 0.05 0.08 -0.04 1.99 2.01 1ityA14 GLU 373 HG2 0.01 0.01 0.05 -0.04 2.34 2.37 1ityA14 GLU 373 HG3 -0.01 0.01 0.05 -0.04 2.34 2.35 1ityA14 LYS 374 H -0.03 0.06 0.09 -0.55 8.42 7.98 1ityA14 LYS 374 HA 0.05 0.08 0.43 -0.75 4.32 4.12 1ityA14 LYS 374 HB2 -0.01 0.02 0.06 -0.04 1.87 1.90 1ityA14 LYS 374 HB3 -0.01 0.00 0.10 -0.04 1.79 1.85 1ityA14 LYS 374 HG2 -0.07 -0.02 0.09 -0.04 1.46 1.42 1ityA14 LYS 374 HG3 -0.08 -0.02 -0.13 -0.04 1.46 1.19 1ityA14 LYS 374 HD2 -0.03 0.00 -0.02 -0.04 1.69 1.60 1ityA14 LYS 374 HD3 -0.02 0.01 -0.02 -0.04 1.68 1.61 1ityA14 LYS 374 HE2 -0.03 0.01 0.02 -0.04 2.99 2.95 1ityA14 LYS 374 HE3 -0.01 0.01 0.00 -0.04 2.99 2.95 1ityA14 HIS 375 H 0.09 0.25 0.06 -0.55 8.41 8.27 1ityA14 HIS 375 HA 0.00 0.07 0.61 -0.75 4.63 4.56 1ityA14 HIS 375 HB2 0.00 0.00 0.13 -0.04 3.26 3.36 1ityA14 HIS 375 HB3 0.00 -0.03 0.16 -0.04 3.20 3.29 1ityA14 HIS 375 HD2 0.00 -0.05 0.02 -0.04 6.97 6.90 1ityA14 HIS 375 HE1 0.00 -0.02 -0.07 -0.04 7.75 7.61 1ityA14 ARG 376 H 0.00 0.07 -0.02 -0.55 8.46 7.96 1ityA14 ARG 376 HA 0.01 0.01 0.33 -0.75 4.34 3.94 1ityA14 ARG 376 HB2 0.04 0.19 0.18 -0.04 1.90 2.27 1ityA14 ARG 376 HB3 0.02 -0.03 0.20 -0.04 1.80 1.95 1ityA14 ARG 376 HG2 0.02 -0.01 -0.01 -0.04 1.67 1.62 1ityA14 ARG 376 HG3 0.04 -0.06 -0.41 -0.04 1.67 1.20 1ityA14 ARG 376 HD2 0.03 0.04 -0.04 -0.04 3.22 3.21 1ityA14 ARG 376 HD3 0.02 -0.00 0.00 -0.04 3.22 3.20 1ityA14 ALA 377 H 0.02 0.30 0.24 -0.55 8.40 8.41 1ityA14 ALA 377 HA 0.02 0.13 0.48 -0.75 4.34 4.22 1ityA14 ALA 377 HB3 0.02 0.02 -0.05 -0.04 1.41 1.36 1ityA14 ARG 378 H 0.02 0.31 0.18 -0.55 8.46 8.41 1ityA14 ARG 378 HA 0.01 0.06 0.59 -0.75 4.34 4.25 1ityA14 ARG 378 HB2 0.01 -0.04 -0.23 -0.04 1.90 1.60 1ityA14 ARG 378 HB3 0.01 0.10 -0.08 -0.04 1.80 1.79 1ityA14 ARG 378 HG2 0.01 0.09 0.14 -0.04 1.67 1.87 1ityA14 ARG 378 HG3 0.01 -0.00 0.02 -0.04 1.67 1.65 1ityA14 ARG 378 HD2 0.01 -0.10 0.19 -0.04 3.22 3.27 1ityA14 ARG 378 HD3 0.00 0.00 0.08 -0.04 3.22 3.27 1ityA14 LYS 379 H 0.01 0.13 0.17 -0.55 8.42 8.17 1ityA14 LYS 379 HA 0.02 0.05 0.61 -0.75 4.32 4.24 1ityA14 LYS 379 HB2 0.01 0.01 0.16 -0.04 1.87 2.00 1ityA14 LYS 379 HB3 0.01 0.10 0.10 -0.04 1.79 1.95 1ityA14 LYS 379 HG2 0.02 0.02 0.05 -0.04 1.46 1.50 1ityA14 LYS 379 HG3 0.02 -0.00 0.05 -0.04 1.46 1.49 1ityA14 LYS 379 HD2 0.02 -0.08 -0.15 -0.04 1.69 1.44 1ityA14 LYS 379 HD3 0.01 0.02 0.04 -0.04 1.68 1.71 1ityA14 LYS 379 HE2 0.02 0.01 -0.03 -0.04 2.99 2.95 1ityA14 LYS 379 HE3 0.02 0.01 -0.05 -0.04 2.99 2.93 1ityA14 ARG 380 H 0.02 0.05 0.18 -0.55 8.46 8.15 1ityA14 ARG 380 HA 0.00 0.22 0.68 -0.75 4.34 4.49 1ityA14 ARG 380 HB2 0.03 -0.02 0.04 -0.04 1.90 1.91 1ityA14 ARG 380 HB3 0.02 -0.06 0.13 -0.04 1.80 1.85 1ityA14 ARG 380 HG2 0.01 0.07 -0.07 -0.04 1.67 1.65 1ityA14 ARG 380 HG3 0.02 0.03 -0.03 -0.04 1.67 1.65 1ityA14 ARG 380 HD2 0.02 -0.00 0.00 -0.04 3.22 3.20 1ityA14 ARG 380 HD3 0.02 0.04 -0.01 -0.04 3.22 3.23 1ityA14 GLN 381 H 0.00 0.16 0.07 -0.55 8.47 8.16 1ityA14 GLN 381 HA -0.07 0.17 0.53 -0.75 4.36 4.23 1ityA14 GLN 381 HB2 -0.00 -0.04 0.18 -0.04 2.15 2.25 1ityA14 GLN 381 HB3 -0.10 0.06 0.17 -0.04 2.02 2.11 1ityA14 GLN 381 HG2 -0.05 0.08 0.03 -0.04 2.40 2.42 1ityA14 GLN 381 HG3 -0.02 -0.06 0.06 -0.04 2.39 2.34 1ityA14 GLN 381 HE21 -0.02 0.01 0.02 -0.04 6.97 6.94 1ityA14 GLN 381 HE22 -0.02 -0.02 0.03 -0.04 7.69 7.64 1ityA14 ALA 382 H -0.01 0.54 -0.36 -0.55 8.40 8.02 1ityA14 ALA 382 HA 0.11 0.03 0.29 -0.75 4.34 4.02 1ityA14 ALA 382 HB3 0.05 0.00 -0.00 -0.04 1.41 1.41 1ityA14 TRP 383 H 0.30 0.17 0.09 -0.55 7.97 7.99 1ityA14 TRP 383 HA 0.03 0.07 0.74 -0.75 4.62 4.71 1ityA14 TRP 383 HB2 0.03 0.00 0.19 -0.04 3.23 3.42 1ityA14 TRP 383 HB3 0.06 0.02 0.08 -0.04 3.23 3.34 1ityA14 TRP 383 HD1 -0.00 0.01 -0.01 -0.04 7.22 7.18 1ityA14 TRP 383 HE1 -0.04 -0.02 -0.03 -0.04 10.20 10.07 1ityA14 TRP 383 HE3 0.11 -0.07 -0.23 -0.04 7.59 7.36 1ityA14 TRP 383 HZ2 -0.15 -0.10 -0.27 -0.04 7.44 6.88 1ityA14 TRP 383 HZ3 0.20 0.13 -0.19 -0.04 7.13 7.23 1ityA14 TRP 383 HH2 -0.38 -0.02 -0.13 -0.04 7.19 6.62 1ityA14 LEU 384 H -0.02 0.22 0.05 -0.55 8.37 8.08 1ityA14 LEU 384 HA 0.13 0.16 0.39 -0.75 4.35 4.28 1ityA14 LEU 384 HB2 -0.21 -0.13 0.05 -0.04 1.64 1.31 1ityA14 LEU 384 HB3 -0.08 -0.04 0.16 -0.04 1.64 1.64 1ityA14 LEU 384 HG -0.09 0.15 0.01 -0.04 1.64 1.67 1ityA14 LEU 384 HD13 -0.09 0.02 0.03 -0.04 0.93 0.84 1ityA14 LEU 384 HD23 0.05 0.01 -0.10 -0.04 0.89 0.81 1ityA14 TRP 385 H 0.26 0.18 0.15 -0.55 7.97 8.01 1ityA14 TRP 385 HA 0.10 0.15 0.42 -0.75 4.62 4.54 1ityA14 TRP 385 HB2 0.06 0.08 0.05 -0.04 3.23 3.38 1ityA14 TRP 385 HB3 0.06 0.07 0.14 -0.04 3.23 3.45 1ityA14 TRP 385 HD1 0.04 0.02 0.11 -0.04 7.22 7.35 1ityA14 TRP 385 HE1 0.02 0.06 0.04 -0.04 10.20 10.28 1ityA14 TRP 385 HE3 0.05 0.01 -0.23 -0.04 7.59 7.38 1ityA14 TRP 385 HZ2 0.01 0.04 0.01 -0.04 7.44 7.46 1ityA14 TRP 385 HZ3 0.03 0.04 -0.04 -0.04 7.13 7.12 1ityA14 TRP 385 HH2 0.02 0.05 -0.01 -0.04 7.19 7.21 1ityA14 GLU 386 H -1.52 0.10 -0.04 -0.55 8.60 6.58 1ityA14 GLU 386 HA -0.36 0.11 0.38 -0.75 4.29 3.66 1ityA14 GLU 386 HB2 -1.75 0.04 0.08 -0.04 2.09 0.42 1ityA14 GLU 386 HB3 -0.75 -0.04 0.03 -0.04 1.99 1.19 1ityA14 GLU 386 HG2 -0.33 0.05 -0.22 -0.04 2.34 1.80 1ityA14 GLU 386 HG3 -0.31 0.02 0.03 -0.04 2.34 2.04 1ityA14 GLU 387 H -0.21 -0.03 -0.41 -0.55 8.60 7.41 1ityA14 GLU 387 HA 0.09 0.11 0.33 -0.75 4.29 4.06 1ityA14 GLU 387 HB2 0.20 0.13 0.03 -0.04 2.09 2.41 1ityA14 GLU 387 HB3 -0.06 0.05 0.00 -0.04 1.99 1.95 1ityA14 GLU 387 HG2 -0.21 -0.08 0.04 -0.04 2.34 2.05 1ityA14 GLU 387 HG3 -0.27 -0.01 0.14 -0.04 2.34 2.16 1ityA14 ASP 388 H 0.31 0.57 -0.14 -0.55 8.40 8.60 1ityA14 ASP 388 HA 0.38 0.01 0.39 -0.75 4.63 4.65 1ityA14 ASP 388 HB2 0.25 0.09 0.10 -0.04 2.71 3.11 1ityA14 ASP 388 HB3 0.22 -0.01 -0.03 -0.04 2.70 2.84 1ityA14 LYS 389 H 0.19 0.59 -0.15 -0.55 8.42 8.50 1ityA14 LYS 389 HA 0.15 0.01 0.40 -0.75 4.32 4.13 1ityA14 LYS 389 HB2 0.14 0.05 0.16 -0.04 1.87 2.18 1ityA14 LYS 389 HB3 0.15 -0.02 0.00 -0.04 1.79 1.88 1ityA14 LYS 389 HG2 0.26 0.02 0.08 -0.04 1.46 1.78 1ityA14 LYS 389 HG3 0.42 -0.08 -0.08 -0.04 1.46 1.67 1ityA14 LYS 389 HD2 0.18 0.00 -0.01 -0.04 1.69 1.83 1ityA14 LYS 389 HD3 0.16 -0.01 0.01 -0.04 1.68 1.79 1ityA14 LYS 389 HE2 0.12 0.02 -0.01 -0.04 2.99 3.07 1ityA14 LYS 389 HE3 0.18 -0.01 -0.01 -0.04 2.99 3.11 1ityA14 ASN 390 H 0.04 0.70 -0.09 -0.55 8.53 8.64 1ityA14 ASN 390 HA -0.16 -0.01 0.41 -0.75 4.76 4.24 1ityA14 ASN 390 HB2 -0.28 0.10 0.16 -0.04 2.88 2.81 1ityA14 ASN 390 HB3 -0.48 -0.01 -0.01 -0.04 2.79 2.25 1ityA14 ASN 390 HD21 -0.46 0.57 0.03 -0.04 7.03 7.13 1ityA14 ASN 390 HD22 -0.20 -0.14 -0.04 -0.04 7.74 7.32 1ityA14 LEU 391 H 0.32 0.53 -0.21 -0.55 8.37 8.46 1ityA14 LEU 391 HA 0.36 0.01 0.38 -0.75 4.35 4.35 1ityA14 LEU 391 HB2 0.60 0.05 0.07 -0.04 1.64 2.32 1ityA14 LEU 391 HB3 0.29 0.10 0.16 -0.04 1.64 2.15 1ityA14 LEU 391 HG -0.11 -0.01 -0.18 -0.04 1.64 1.30 1ityA14 LEU 391 HD13 0.07 -0.01 -0.02 -0.04 0.93 0.93 1ityA14 LEU 391 HD23 -0.10 -0.00 -0.05 -0.04 0.89 0.69 1ityA14 ARG 392 H 0.11 0.66 -0.04 -0.55 8.46 8.63 1ityA14 ARG 392 HA -0.41 -0.02 0.36 -0.75 4.34 3.52 1ityA14 ARG 392 HB2 0.34 0.00 0.11 -0.04 1.90 2.31 1ityA14 ARG 392 HB3 0.10 0.15 0.20 -0.04 1.80 2.21 1ityA14 ARG 392 HG2 0.09 -0.01 -0.25 -0.04 1.67 1.46 1ityA14 ARG 392 HG3 0.34 -0.03 -0.01 -0.04 1.67 1.93 1ityA14 ARG 392 HD2 0.12 -0.01 -0.05 -0.04 3.22 3.24 1ityA14 ARG 392 HD3 0.17 -0.02 -0.03 -0.04 3.22 3.30 1ityA14 SER 393 H -0.14 0.64 -0.13 -0.55 8.46 8.28 1ityA14 SER 393 HA -0.14 0.00 0.38 -0.75 4.49 3.98 1ityA14 SER 393 HB2 -0.68 0.08 0.12 -0.04 3.95 3.42 1ityA14 SER 393 HB3 -0.14 -0.04 0.03 -0.04 3.93 3.73 1ityA14 GLY 394 H -0.55 0.62 -0.22 -0.55 8.43 7.74 1ityA14 GLY 394 HA2 -0.07 -0.01 0.38 -0.51 4.01 3.80 1ityA14 GLY 394 HA3 -0.09 0.08 0.32 -0.51 4.01 3.80 1ityA14 VAL 395 H -0.34 0.72 -0.07 -0.55 8.24 8.00 1ityA14 VAL 395 HA -0.34 0.01 0.18 -0.75 4.13 3.23 1ityA14 VAL 395 HB -0.86 0.15 0.12 -0.04 2.12 1.49 1ityA14 VAL 395 HG13 -0.27 -0.03 -0.17 -0.04 0.97 0.46 1ityA14 VAL 395 HG23 -1.09 -0.01 -0.04 -0.04 0.95 -0.23 1ityA14 ARG 396 H -0.21 0.61 -0.14 -0.55 8.46 8.17 1ityA14 ARG 396 HA -0.07 -0.01 0.40 -0.75 4.34 3.91 1ityA14 ARG 396 HB2 -0.03 -0.01 0.09 -0.04 1.90 1.90 1ityA14 ARG 396 HB3 -0.09 0.09 0.11 -0.04 1.80 1.87 1ityA14 ARG 396 HG2 -0.01 -0.04 -0.02 -0.04 1.67 1.56 1ityA14 ARG 396 HG3 -0.05 0.02 -0.13 -0.04 1.67 1.48 1ityA14 ARG 396 HD2 -0.02 0.01 0.11 -0.04 3.22 3.27 1ityA14 ARG 396 HD3 0.02 -0.02 0.02 -0.04 3.22 3.20 1ityA14 LYS 397 H -0.20 0.52 -0.22 -0.55 8.42 7.97 1ityA14 LYS 397 HA -0.25 0.02 0.51 -0.75 4.32 3.84 1ityA14 LYS 397 HB2 -0.17 0.05 0.09 -0.04 1.87 1.80 1ityA14 LYS 397 HB3 -0.52 0.02 0.11 -0.04 1.79 1.36 1ityA14 LYS 397 HG2 -0.48 -0.04 -0.05 -0.04 1.46 0.85 1ityA14 LYS 397 HG3 -1.27 -0.01 -0.09 -0.04 1.46 0.04 1ityA14 LYS 397 HD2 -0.20 -0.03 0.02 -0.04 1.69 1.43 1ityA14 LYS 397 HD3 -0.18 0.02 0.05 -0.04 1.68 1.52 1ityA14 LYS 397 HE2 -0.03 -0.02 -0.02 -0.04 2.99 2.88 1ityA14 LYS 397 HE3 -0.04 -0.03 -0.01 -0.04 2.99 2.87 1ityA14 TYR 398 H -0.14 0.61 0.01 -0.55 8.29 8.23 1ityA14 TYR 398 HA -0.01 0.13 0.83 -0.75 4.56 4.76 1ityA14 TYR 398 HB2 -0.04 0.06 0.05 -0.04 3.06 3.09 1ityA14 TYR 398 HB3 -0.01 -0.12 0.15 -0.04 2.98 2.96 1ityA14 TYR 398 HD2 0.15 0.02 -0.01 -0.04 7.15 7.27 1ityA14 TYR 398 HE2 0.19 -0.01 -0.06 -0.04 6.85 6.93 1ityA14 GLY 399 H -0.10 0.49 -0.01 -0.55 8.43 8.26 1ityA14 GLY 399 HA2 -0.10 0.06 0.38 -0.51 4.01 3.84 1ityA14 GLY 399 HA3 -0.11 0.09 0.58 -0.51 4.01 4.06 1ityA14 GLU 400 H -0.12 0.20 0.09 -0.55 8.60 8.22 1ityA14 GLU 400 HA -0.52 0.03 0.44 -0.75 4.29 3.49 1ityA14 GLU 400 HB2 0.08 0.04 0.11 -0.04 2.09 2.28 1ityA14 GLU 400 HB3 0.05 0.02 0.21 -0.04 1.99 2.24 1ityA14 GLU 400 HG2 0.32 -0.00 -0.04 -0.04 2.34 2.57 1ityA14 GLU 400 HG3 0.39 -0.02 -0.01 -0.04 2.34 2.66 1ityA14 GLY 401 H -1.27 0.32 0.19 -0.55 8.43 7.13 1ityA14 GLY 401 HA2 -0.51 0.01 0.36 -0.51 4.01 3.36 1ityA14 GLY 401 HA3 -0.33 0.15 0.41 -0.51 4.01 3.73 1ityA14 ASN 402 H -0.57 0.45 -0.03 -0.55 8.53 7.83 1ityA14 ASN 402 HA -0.25 0.07 0.56 -0.75 4.76 4.38 1ityA14 ASN 402 HB2 -0.18 0.25 0.16 -0.04 2.88 3.07 1ityA14 ASN 402 HB3 -0.15 -0.15 0.21 -0.04 2.79 2.66 1ityA14 ASN 402 HD21 -0.09 0.61 0.24 -0.04 7.03 7.75 1ityA14 ASN 402 HD22 -0.07 -0.06 0.04 -0.04 7.74 7.60 1ityA14 TRP 403 H -0.51 0.67 -0.09 -0.55 7.97 7.49 1ityA14 TRP 403 HA -0.05 0.09 0.29 -0.75 4.62 4.20 1ityA14 TRP 403 HB2 -0.03 -0.01 0.10 -0.04 3.23 3.25 1ityA14 TRP 403 HB3 -0.05 -0.03 0.06 -0.04 3.23 3.17 1ityA14 TRP 403 HD1 -0.01 -0.00 0.10 -0.04 7.22 7.27 1ityA14 TRP 403 HE1 0.01 0.05 0.02 -0.04 10.20 10.24 1ityA14 TRP 403 HE3 -0.10 -0.01 -0.13 -0.04 7.59 7.31 1ityA14 TRP 403 HZ2 0.07 0.08 -0.12 -0.04 7.44 7.43 1ityA14 TRP 403 HZ3 -0.32 0.06 -0.13 -0.04 7.13 6.69 1ityA14 TRP 403 HH2 -0.30 0.04 -0.08 -0.04 7.19 6.81 1ityA14 SER 404 H 0.05 0.12 -0.16 -0.55 8.46 7.92 1ityA14 SER 404 HA 0.03 0.08 0.42 -0.75 4.49 4.27 1ityA14 SER 404 HB2 0.02 0.00 0.10 -0.04 3.95 4.03 1ityA14 SER 404 HB3 -0.04 -0.02 0.10 -0.04 3.93 3.93 1ityA14 LYS 405 H -0.15 0.07 -0.14 -0.55 8.42 7.64 1ityA14 LYS 405 HA -0.63 0.06 0.38 -0.75 4.32 3.37 1ityA14 LYS 405 HB2 -0.24 0.11 0.17 -0.04 1.87 1.87 1ityA14 LYS 405 HB3 -0.62 0.06 0.02 -0.04 1.79 1.21 1ityA14 LYS 405 HG2 -0.18 0.03 0.05 -0.04 1.46 1.31 1ityA14 LYS 405 HG3 -0.16 -0.11 0.06 -0.04 1.46 1.21 1ityA14 LYS 405 HD2 -0.04 -0.01 0.04 -0.04 1.69 1.64 1ityA14 LYS 405 HD3 -0.08 -0.02 0.08 -0.04 1.68 1.62 1ityA14 LYS 405 HE2 -0.07 0.03 0.06 -0.04 2.99 2.97 1ityA14 LYS 405 HE3 0.03 -0.01 0.03 -0.04 2.99 3.00 1ityA14 ILE 406 H -0.10 0.53 -0.14 -0.55 8.25 7.99 1ityA14 ILE 406 HA 0.24 0.02 0.37 -0.75 4.18 4.05 1ityA14 ILE 406 HB 0.20 -0.04 0.05 -0.04 1.89 2.06 1ityA14 ILE 406 HG12 0.26 -0.02 -0.13 -0.04 1.49 1.56 1ityA14 ILE 406 HG13 0.06 0.07 -0.03 -0.04 1.21 1.27 1ityA14 ILE 406 HG23 0.38 -0.00 -0.16 -0.04 0.93 1.11 1ityA14 ILE 406 HD13 -0.26 -0.01 -0.34 -0.04 0.88 0.24 1ityA14 LEU 407 H 0.10 0.53 -0.21 -0.55 8.37 8.24 1ityA14 LEU 407 HA 0.34 0.02 0.34 -0.75 4.35 4.30 1ityA14 LEU 407 HB2 0.07 -0.07 0.07 -0.04 1.64 1.67 1ityA14 LEU 407 HB3 0.05 0.08 0.18 -0.04 1.64 1.90 1ityA14 LEU 407 HG 0.07 0.03 -0.17 -0.04 1.64 1.53 1ityA14 LEU 407 HD13 0.11 -0.03 0.05 -0.04 0.93 1.02 1ityA14 LEU 407 HD23 0.02 -0.05 0.01 -0.04 0.89 0.83 1ityA14 LEU 408 H -0.08 0.42 -0.17 -0.55 8.37 8.00 1ityA14 LEU 408 HA 0.03 0.02 0.51 -0.75 4.35 4.16 1ityA14 LEU 408 HB2 -0.22 0.06 0.14 -0.04 1.64 1.58 1ityA14 LEU 408 HB3 -0.01 -0.02 -0.04 -0.04 1.64 1.52 1ityA14 LEU 408 HG -0.04 -0.06 -0.01 -0.04 1.64 1.49 1ityA14 LEU 408 HD13 0.01 -0.01 0.01 -0.04 0.93 0.90 1ityA14 LEU 408 HD23 -0.02 0.02 -0.05 -0.04 0.89 0.81 1ityA14 HIS 409 H -0.17 0.59 0.00 -0.55 8.41 8.28 1ityA14 HIS 409 HA -0.08 -0.01 0.45 -0.75 4.63 4.23 1ityA14 HIS 409 HB2 0.03 -0.00 0.10 -0.04 3.26 3.35 1ityA14 HIS 409 HB3 -0.03 -0.06 -0.00 -0.04 3.20 3.06 1ityA14 HIS 409 HD2 -0.11 -0.02 -0.14 -0.04 6.97 6.65 1ityA14 HIS 409 HE1 -0.47 -0.04 0.00 -0.04 7.75 7.20 1ityA14 TYR 410 H 0.33 0.59 0.06 -0.55 8.29 8.72 1ityA14 TYR 410 HA -0.03 0.01 0.76 -0.75 4.56 4.54 1ityA14 TYR 410 HB2 0.18 0.07 0.11 -0.04 3.06 3.38 1ityA14 TYR 410 HB3 -0.31 -0.02 -0.04 -0.04 2.98 2.57 1ityA14 TYR 410 HD2 0.14 -0.03 0.03 -0.04 7.15 7.24 1ityA14 TYR 410 HE2 0.05 -0.01 -0.08 -0.04 6.85 6.76 1ityA14 LYS 411 H -0.12 0.05 0.12 -0.55 8.42 7.91 1ityA14 LYS 411 HA -0.03 0.19 0.49 -0.75 4.32 4.22 1ityA14 LYS 411 HB2 -0.17 -0.08 -0.02 -0.04 1.87 1.56 1ityA14 LYS 411 HB3 -0.09 -0.02 0.05 -0.04 1.79 1.69 1ityA14 LYS 411 HG2 -0.05 0.12 -0.01 -0.04 1.46 1.48 1ityA14 LYS 411 HG3 -0.09 -0.00 0.09 -0.04 1.46 1.41 1ityA14 LYS 411 HD2 -0.05 0.01 0.00 -0.04 1.69 1.61 1ityA14 LYS 411 HD3 -0.05 0.02 0.01 -0.04 1.68 1.62 1ityA14 LYS 411 HE2 -0.09 -0.04 -0.05 -0.04 2.99 2.77 1ityA14 LYS 411 HE3 -0.06 -0.01 -0.01 -0.04 2.99 2.87 1ityA14 PHE 412 H 0.04 0.34 0.26 -0.55 8.34 8.43 1ityA14 PHE 412 HA -0.13 0.05 0.50 -0.75 4.62 4.29 1ityA14 PHE 412 HB2 -0.07 -0.05 -0.05 -0.04 3.15 2.95 1ityA14 PHE 412 HB3 -0.24 -0.07 -0.03 -0.04 3.06 2.69 1ityA14 PHE 412 HD2 -0.02 -0.01 -0.08 -0.04 7.28 7.13 1ityA14 PHE 412 HE2 0.24 0.13 -0.19 -0.04 7.38 7.52 1ityA14 PHE 412 HZ 0.13 -0.01 -0.34 -0.04 7.32 7.06 1ityA14 ASN 413 H -0.10 0.14 0.03 -0.55 8.53 8.04 1ityA14 ASN 413 HA -0.07 0.13 0.46 -0.75 4.76 4.53 1ityA14 ASN 413 HB2 -0.11 0.06 0.17 -0.04 2.88 2.96 1ityA14 ASN 413 HB3 -0.13 -0.04 0.09 -0.04 2.79 2.66 1ityA14 ASN 413 HD21 -0.16 -0.04 0.06 -0.04 7.03 6.84 1ityA14 ASN 413 HD22 -0.26 0.19 0.05 -0.04 7.74 7.69 1ityA14 ASN 414 H -0.00 0.50 -0.47 -0.55 8.53 8.01 1ityA14 ASN 414 HA -0.01 0.04 0.34 -0.75 4.76 4.37 1ityA14 ASN 414 HB2 -0.05 0.13 0.35 -0.04 2.88 3.27 1ityA14 ASN 414 HB3 -0.03 -0.03 0.07 -0.04 2.79 2.75 1ityA14 ASN 414 HD21 -0.05 0.24 -0.39 -0.04 7.03 6.79 1ityA14 ASN 414 HD22 -0.03 -0.01 -0.11 -0.04 7.74 7.54 1ityA14 ARG 415 H -0.02 0.23 0.08 -0.55 8.46 8.19 1ityA14 ARG 415 HA -0.08 0.14 0.77 -0.75 4.34 4.42 1ityA14 ARG 415 HB2 -0.24 0.06 -0.06 -0.04 1.90 1.61 1ityA14 ARG 415 HB3 -0.10 -0.05 -0.02 -0.04 1.80 1.59 1ityA14 ARG 415 HG2 -0.22 -0.15 -0.49 -0.04 1.67 0.77 1ityA14 ARG 415 HG3 -0.56 0.03 -0.16 -0.04 1.67 0.94 1ityA14 ARG 415 HD2 -0.21 -0.06 -0.09 -0.04 3.22 2.82 1ityA14 ARG 415 HD3 -0.28 0.25 -0.22 -0.04 3.22 2.92 1ityA14 THR 416 H -0.04 0.08 0.16 -0.55 8.28 7.94 1ityA14 THR 416 HA -0.02 0.28 0.75 -0.75 4.39 4.64 1ityA14 THR 416 HB -0.02 -0.02 0.16 -0.04 4.32 4.39 1ityA14 THR 416 HG23 -0.02 0.07 -0.06 -0.04 1.22 1.17 1ityA14 SER 417 H -0.01 0.25 0.15 -0.55 8.46 8.29 1ityA14 SER 417 HA -0.04 0.11 0.37 -0.75 4.49 4.17 1ityA14 SER 417 HB2 0.01 0.02 0.10 -0.04 3.95 4.03 1ityA14 SER 417 HB3 0.10 0.05 0.07 -0.04 3.93 4.12 1ityA14 VAL 418 H -0.07 0.07 -0.19 -0.55 8.24 7.49 1ityA14 VAL 418 HA -0.15 0.12 0.42 -0.75 4.13 3.77 1ityA14 VAL 418 HB -0.05 -0.05 0.07 -0.04 2.12 2.05 1ityA14 VAL 418 HG13 -0.05 0.03 -0.07 -0.04 0.97 0.84 1ityA14 VAL 418 HG23 -0.03 0.02 0.04 -0.04 0.95 0.93 1ityA14 MET 419 H -0.06 -0.01 -0.19 -0.55 8.47 7.66 1ityA14 MET 419 HA 0.02 0.09 0.38 -0.75 4.52 4.25 1ityA14 MET 419 HB2 0.03 -0.08 0.20 -0.04 2.15 2.26 1ityA14 MET 419 HB3 0.31 0.10 0.01 -0.04 2.03 2.41 1ityA14 MET 419 HG2 0.01 -0.07 0.08 -0.04 2.63 2.61 1ityA14 MET 419 HG3 0.02 0.05 0.12 -0.04 2.56 2.71 1ityA14 MET 419 HE3 0.02 0.02 0.02 -0.04 2.10 2.12 1ityA14 LEU 420 H -0.17 0.56 -0.16 -0.55 8.37 8.04 1ityA14 LEU 420 HA -0.20 0.04 0.33 -0.75 4.35 3.76 1ityA14 LEU 420 HB2 -0.47 0.02 0.11 -0.04 1.64 1.26 1ityA14 LEU 420 HB3 -0.33 0.01 -0.05 -0.04 1.64 1.23 1ityA14 LEU 420 HG -0.18 -0.06 -0.09 -0.04 1.64 1.27 1ityA14 LEU 420 HD13 -0.02 -0.01 -0.22 -0.04 0.93 0.63 1ityA14 LEU 420 HD23 -0.65 0.01 -0.11 -0.04 0.89 0.09 1ityA14 LYS 421 H -0.90 0.58 -0.09 -0.55 8.42 7.46 1ityA14 LYS 421 HA -1.33 0.01 0.37 -0.75 4.32 2.62 1ityA14 LYS 421 HB2 -1.08 -0.00 0.14 -0.04 1.87 0.89 1ityA14 LYS 421 HB3 -0.44 0.04 0.22 -0.04 1.79 1.57 1ityA14 LYS 421 HG2 -0.06 -0.01 -0.01 -0.04 1.46 1.34 1ityA14 LYS 421 HG3 -0.13 0.01 -0.19 -0.04 1.46 1.11 1ityA14 LYS 421 HD2 0.11 -0.05 0.01 -0.04 1.69 1.72 1ityA14 LYS 421 HD3 0.45 -0.02 0.00 -0.04 1.68 2.07 1ityA14 LYS 421 HE2 0.10 -0.00 -0.03 -0.04 2.99 3.01 1ityA14 LYS 421 HE3 0.26 0.03 -0.02 -0.04 2.99 3.22 1ityA14 ASP 422 H -0.29 0.67 -0.02 -0.55 8.40 8.22 1ityA14 ASP 422 HA -0.13 0.01 0.40 -0.75 4.63 4.15 1ityA14 ASP 422 HB2 -0.11 0.00 0.12 -0.04 2.71 2.67 1ityA14 ASP 422 HB3 -0.12 0.03 0.11 -0.04 2.70 2.68 1ityA14 ARG 423 H -0.31 0.64 -0.13 -0.55 8.46 8.11 1ityA14 ARG 423 HA -0.43 -0.01 0.40 -0.75 4.34 3.54 1ityA14 ARG 423 HB2 -1.11 0.01 0.11 -0.04 1.90 0.87 1ityA14 ARG 423 HB3 -0.82 0.11 0.15 -0.04 1.80 1.20 1ityA14 ARG 423 HG2 -2.79 -0.04 -0.06 -0.04 1.67 -1.26 1ityA14 ARG 423 HG3 -0.70 -0.00 -0.24 -0.04 1.67 0.68 1ityA14 ARG 423 HD2 -0.59 -0.04 0.08 -0.04 3.22 2.63 1ityA14 ARG 423 HD3 -1.57 0.00 0.03 -0.04 3.22 1.64 1ityA14 TRP 424 H -0.14 0.58 -0.15 -0.55 7.97 7.72 1ityA14 TRP 424 HA -0.17 -0.02 0.40 -0.75 4.62 4.09 1ityA14 TRP 424 HB2 -0.12 0.05 0.10 -0.04 3.23 3.22 1ityA14 TRP 424 HB3 -0.09 0.10 0.12 -0.04 3.23 3.32 1ityA14 TRP 424 HD1 0.28 0.02 -0.08 -0.04 7.22 7.39 1ityA14 TRP 424 HE1 0.10 0.02 -0.03 -0.04 10.20 10.25 1ityA14 TRP 424 HE3 -0.04 -0.02 -0.06 -0.04 7.59 7.43 1ityA14 TRP 424 HZ2 0.04 0.04 -0.03 -0.04 7.44 7.45 1ityA14 TRP 424 HZ3 0.02 0.00 -0.03 -0.04 7.13 7.08 1ityA14 TRP 424 HH2 0.02 0.01 -0.01 -0.04 7.19 7.18 1ityA14 ARG 425 H -0.05 0.60 -0.08 -0.55 8.46 8.38 1ityA14 ARG 425 HA -0.10 0.01 0.43 -0.75 4.34 3.92 1ityA14 ARG 425 HB2 -0.09 0.10 0.21 -0.04 1.90 2.08 1ityA14 ARG 425 HB3 -0.07 -0.03 -0.00 -0.04 1.80 1.66 1ityA14 ARG 425 HG2 0.03 -0.03 0.04 -0.04 1.67 1.67 1ityA14 ARG 425 HG3 0.01 0.15 0.01 -0.04 1.67 1.80 1ityA14 ARG 425 HD2 -0.01 0.00 -0.01 -0.04 3.22 3.16 1ityA14 ARG 425 HD3 0.02 -0.03 -0.04 -0.04 3.22 3.13 1ityA14 THR 426 H -0.16 0.66 -0.06 -0.55 8.28 8.18 1ityA14 THR 426 HA -0.12 0.00 0.39 -0.75 4.39 3.91 1ityA14 THR 426 HB -0.19 0.11 0.18 -0.04 4.32 4.37 1ityA14 THR 426 HG23 -0.10 -0.02 -0.04 -0.04 1.22 1.01 1ityA14 MET 427 H -0.25 0.68 -0.06 -0.55 8.47 8.29 1ityA14 MET 427 HA -0.19 -0.03 0.42 -0.75 4.52 3.97 1ityA14 MET 427 HB2 -0.22 0.09 0.13 -0.04 2.15 2.11 1ityA14 MET 427 HB3 -0.51 0.06 0.15 -0.04 2.03 1.69 1ityA14 MET 427 HG2 -0.25 -0.04 -0.09 -0.04 2.63 2.21 1ityA14 MET 427 HG3 -0.12 -0.02 0.04 -0.04 2.56 2.42 1ityA14 MET 427 HE3 0.08 -0.00 -0.03 -0.04 2.10 2.11 1ityA14 LYS 428 H -0.53 0.68 -0.06 -0.55 8.42 7.96 1ityA14 LYS 428 HA -0.37 -0.18 0.49 -0.75 4.32 3.51 1ityA14 LYS 428 HB2 -0.37 0.13 0.20 -0.04 1.87 1.79 1ityA14 LYS 428 HB3 -0.26 0.00 0.03 -0.04 1.79 1.52 1ityA14 LYS 428 HG2 -0.58 -0.03 0.06 -0.04 1.46 0.88 1ityA14 LYS 428 HG3 -1.42 0.03 0.09 -0.04 1.46 0.12 1ityA14 LYS 428 HD2 -0.32 -0.05 -0.01 -0.04 1.69 1.28 1ityA14 LYS 428 HD3 -0.48 0.01 -0.04 -0.04 1.68 1.13 1ityA14 LYS 428 HE2 -0.11 0.02 -0.00 -0.04 2.99 2.86 1ityA14 LYS 428 HE3 -0.06 0.03 0.00 -0.04 2.99 2.92 1ityA14 LYS 429 H -0.19 0.62 -0.02 -0.55 8.42 8.27 1ityA14 LYS 429 HA -0.10 0.01 0.39 -0.75 4.32 3.87 1ityA14 LYS 429 HB2 -0.10 0.04 0.16 -0.04 1.87 1.92 1ityA14 LYS 429 HB3 -0.07 -0.05 0.01 -0.04 1.79 1.64 1ityA14 LYS 429 HG2 -0.07 -0.04 0.04 -0.04 1.46 1.36 1ityA14 LYS 429 HG3 -0.10 0.06 0.11 -0.04 1.46 1.48 1ityA14 LYS 429 HD2 -0.08 -0.02 -0.16 -0.04 1.69 1.39 1ityA14 LYS 429 HD3 -0.06 -0.03 -0.03 -0.04 1.68 1.53 1ityA14 LYS 429 HE2 -0.04 -0.05 -0.03 -0.04 2.99 2.84 1ityA14 LYS 429 HE3 -0.04 -0.00 -0.01 -0.04 2.99 2.90 1ityA14 LEU 430 H -0.13 0.59 -0.08 -0.55 8.37 8.20 1ityA14 LEU 430 HA -0.06 0.09 0.67 -0.75 4.35 4.30 1ityA14 LEU 430 HB2 -0.09 0.01 0.10 -0.04 1.64 1.63 1ityA14 LEU 430 HB3 -0.06 -0.05 0.01 -0.04 1.64 1.51 1ityA14 LEU 430 HG -0.08 0.07 0.06 -0.04 1.64 1.65 1ityA14 LEU 430 HD13 -0.05 -0.03 -0.02 -0.04 0.93 0.79 1ityA14 LEU 430 HD23 -0.05 -0.00 -0.08 -0.04 0.89 0.72 1ityA14 LYS 431 H -0.12 0.46 0.14 -0.55 8.42 8.34 1ityA14 LYS 431 HA -0.06 0.08 0.61 -0.75 4.32 4.20 1ityA14 LYS 431 HB2 -0.12 0.06 0.05 -0.04 1.87 1.82 1ityA14 LYS 431 HB3 -0.06 -0.06 0.03 -0.04 1.79 1.66 1ityA14 LYS 431 HG2 -0.04 0.01 -0.04 -0.04 1.46 1.34 1ityA14 LYS 431 HG3 -0.08 -0.01 0.07 -0.04 1.46 1.40 1ityA14 LYS 431 HD2 -0.05 -0.03 0.00 -0.04 1.69 1.57 1ityA14 LYS 431 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.61 1ityA14 LYS 431 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 1ityA14 LYS 431 HE3 -0.04 -0.01 -0.01 -0.04 2.99 2.89 1ityA14 LEU 432 H -0.13 0.34 -0.09 -0.55 8.37 7.94 1ityA14 LEU 432 HA -0.11 0.12 0.35 -0.75 4.35 3.95 1ityA14 LEU 432 HB2 -0.05 0.12 -0.01 -0.04 1.64 1.66 1ityA14 LEU 432 HB3 -0.05 -0.06 0.06 -0.04 1.64 1.55 1ityA14 LEU 432 HG -0.04 -0.04 -0.07 -0.04 1.64 1.45 1ityA14 LEU 432 HD13 -0.06 0.02 -0.00 -0.04 0.93 0.84 1ityA14 LEU 432 HD23 -0.06 0.02 -0.37 -0.04 0.89 0.44 1ityA14 ILE 433 H -0.19 0.07 -0.01 -0.55 8.25 7.57 1ityA14 ILE 433 HA -0.06 -0.01 0.31 -0.75 4.18 3.67 1ityA14 ILE 433 HB -0.27 -0.00 0.08 -0.04 1.89 1.66 1ityA14 ILE 433 HG12 -0.28 0.05 -0.17 -0.04 1.49 1.04 1ityA14 ILE 433 HG13 -0.55 -0.03 -0.08 -0.04 1.21 0.50 1ityA14 ILE 433 HG23 0.07 -0.01 -0.13 -0.04 0.93 0.83 1ityA14 ILE 433 HD13 -0.03 0.00 -0.07 -0.04 0.88 0.74 1ityA14 SER 434 H -0.01 0.09 0.18 -0.55 8.46 8.18 1ityA14 SER 434 HA 0.01 -0.01 0.32 -0.75 4.49 4.06 1ityA14 SER 434 HB2 0.04 -0.06 -0.13 -0.04 3.95 3.77 1ityA14 SER 434 HB3 0.03 0.15 0.20 -0.04 3.93 4.27 1ityA14 SER 435 H -0.01 0.13 0.02 -0.55 8.46 8.05 1ityA14 SER 435 HA -0.01 0.10 0.50 -0.75 4.49 4.33 1ityA14 SER 435 HB2 -0.01 -0.11 0.20 -0.04 3.95 3.99 1ityA14 SER 435 HB3 -0.01 0.15 0.14 -0.04 3.93 4.16 1ityA14 ASP 436 H 0.00 0.45 -0.13 -0.55 8.40 8.17 1ityA14 ASP 436 HA 0.00 0.08 0.52 -0.75 4.63 4.49 1ityA14 ASP 436 HB2 0.01 -0.03 0.01 -0.04 2.71 2.66 1ityA14 ASP 436 HB3 0.01 -0.02 -0.02 -0.04 2.70 2.63 1ityA14 SER 437 H 0.00 0.11 0.05 -0.55 8.46 8.07 1ityA14 SER 437 HA 0.00 0.02 0.56 -0.75 4.49 4.32 1ityA14 SER 437 HB2 0.00 -0.03 0.13 -0.04 3.95 4.01 1ityA14 SER 437 HB3 -0.00 0.04 0.20 -0.04 3.93 4.13 1ityA14 GLU 438 H -0.00 0.22 0.16 -0.55 8.60 8.43 1ityA14 GLU 438 HA -0.00 -0.01 0.30 -0.75 4.29 3.83 1ityA14 GLU 438 HB2 -0.01 0.19 0.03 -0.04 2.09 2.26 1ityA14 GLU 438 HB3 -0.00 -0.11 0.10 -0.04 1.99 1.94 1ityA14 GLU 438 HG2 -0.00 0.00 -0.04 -0.04 2.34 2.26 1ityA14 GLU 438 HG3 -0.00 0.00 0.00 -0.04 2.34 2.30 1ityA14 ASP 439 H -0.01 0.06 0.02 -0.55 8.40 7.93 1ityA14 ASP 439 HA -0.01 0.17 0.22 -0.75 4.63 4.26 1ityA14 ASP 439 HB2 -0.01 -0.01 0.08 -0.04 2.71 2.73 1ityA14 ASP 439 HB3 -0.01 0.04 0.07 -0.04 2.70 2.76