============================================================================= 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 -43.028 -10.147 -0.972 -99.200 -91.000 TRP 11 1.040 -21.528 6.163 -1.883 -99.200 -91.000 TRP6 11 1.020 -19.475 6.116 -3.118 -99.200 -91.000 TRP 13 1.040 -20.345 -5.390 -2.884 -99.200 -91.000 TRP6 13 1.020 -18.801 -6.310 -4.473 -99.200 -91.000 TYR 26 0.840 -7.008 6.263 -11.638 -99.200 -91.000 TRP 31 1.040 -12.509 14.263 -5.256 -99.200 -91.000 TRP6 31 1.020 -11.910 12.367 -3.913 -99.200 -91.000 HIS 37 0.900 -10.117 7.019 -15.389 -99.200 -91.000 TYR 38 0.840 -12.142 2.580 -10.740 -99.200 -91.000 PHE 40 1.000 -17.281 5.493 -8.315 -99.200 -91.000 TRP 52 1.040 -10.365 8.506 0.168 -99.200 -91.000 TRP6 52 1.020 -10.199 6.113 0.205 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ityA13 GLU 373 H 0.10 0.07 0.07 -0.55 8.60 8.29 1ityA13 GLU 373 HA -0.56 -0.06 0.18 -0.75 4.29 3.08 1ityA13 GLU 373 HB2 -0.07 0.03 -0.03 -0.04 2.09 1.97 1ityA13 GLU 373 HB3 -0.13 -0.09 0.04 -0.04 1.99 1.77 1ityA13 GLU 373 HG2 -0.10 -0.01 0.05 -0.04 2.34 2.24 1ityA13 GLU 373 HG3 -0.04 0.02 0.03 -0.04 2.34 2.31 1ityA13 LYS 374 H -0.26 0.15 0.07 -0.55 8.42 7.83 1ityA13 LYS 374 HA -0.09 0.05 0.28 -0.75 4.32 3.81 1ityA13 LYS 374 HB2 -0.02 0.12 0.17 -0.04 1.87 2.09 1ityA13 LYS 374 HB3 -0.02 -0.00 0.15 -0.04 1.79 1.87 1ityA13 LYS 374 HG2 -0.06 0.02 -0.44 -0.04 1.46 0.94 1ityA13 LYS 374 HG3 -0.03 0.04 -0.06 -0.04 1.46 1.37 1ityA13 LYS 374 HD2 -0.04 0.03 0.01 -0.04 1.69 1.65 1ityA13 LYS 374 HD3 -0.08 -0.07 0.03 -0.04 1.68 1.52 1ityA13 LYS 374 HE2 -0.04 0.01 -0.06 -0.04 2.99 2.87 1ityA13 LYS 374 HE3 -0.02 0.03 -0.02 -0.04 2.99 2.93 1ityA13 HIS 375 H -0.31 0.06 -0.23 -0.55 8.41 7.38 1ityA13 HIS 375 HA 0.01 0.10 0.42 -0.75 4.63 4.40 1ityA13 HIS 375 HB2 0.01 0.02 0.12 -0.04 3.26 3.37 1ityA13 HIS 375 HB3 0.01 0.04 0.05 -0.04 3.20 3.25 1ityA13 HIS 375 HD2 0.01 0.16 -0.20 -0.04 6.97 6.88 1ityA13 HIS 375 HE1 0.00 0.06 -0.00 -0.04 7.75 7.77 1ityA13 ARG 376 H 0.07 0.56 0.17 -0.55 8.46 8.71 1ityA13 ARG 376 HA 0.04 0.08 0.30 -0.75 4.34 4.01 1ityA13 ARG 376 HB2 0.03 -0.02 0.06 -0.04 1.90 1.94 1ityA13 ARG 376 HB3 0.03 0.08 0.10 -0.04 1.80 1.97 1ityA13 ARG 376 HG2 0.05 0.10 0.20 -0.04 1.67 1.98 1ityA13 ARG 376 HG3 0.04 -0.20 0.07 -0.04 1.67 1.53 1ityA13 ARG 376 HD2 0.03 -0.00 0.07 -0.04 3.22 3.28 1ityA13 ARG 376 HD3 0.03 -0.02 0.06 -0.04 3.22 3.25 1ityA13 ALA 377 H 0.05 0.06 -0.12 -0.55 8.40 7.85 1ityA13 ALA 377 HA 0.03 -0.02 0.22 -0.75 4.34 3.81 1ityA13 ALA 377 HB3 0.03 0.04 -0.05 -0.04 1.41 1.39 1ityA13 ARG 378 H 0.03 -0.11 -0.36 -0.55 8.46 7.47 1ityA13 ARG 378 HA 0.03 0.22 0.71 -0.75 4.34 4.55 1ityA13 ARG 378 HB2 0.03 0.14 -0.06 -0.04 1.90 1.97 1ityA13 ARG 378 HB3 0.04 -0.13 0.07 -0.04 1.80 1.73 1ityA13 ARG 378 HG2 0.04 -0.02 -0.02 -0.04 1.67 1.63 1ityA13 ARG 378 HG3 0.04 0.04 -0.20 -0.04 1.67 1.50 1ityA13 ARG 378 HD2 0.04 -0.03 -0.02 -0.04 3.22 3.17 1ityA13 ARG 378 HD3 0.03 0.03 0.03 -0.04 3.22 3.27 1ityA13 LYS 379 H 0.03 -0.02 0.05 -0.55 8.42 7.93 1ityA13 LYS 379 HA 0.02 0.02 0.31 -0.75 4.32 3.91 1ityA13 LYS 379 HB2 0.01 0.21 -0.08 -0.04 1.87 1.97 1ityA13 LYS 379 HB3 0.01 0.00 0.13 -0.04 1.79 1.89 1ityA13 LYS 379 HG2 0.02 0.01 -0.00 -0.04 1.46 1.44 1ityA13 LYS 379 HG3 0.02 -0.14 -0.28 -0.04 1.46 1.02 1ityA13 LYS 379 HD2 0.01 -0.01 -0.07 -0.04 1.69 1.58 1ityA13 LYS 379 HD3 0.01 0.08 -0.13 -0.04 1.68 1.59 1ityA13 LYS 379 HE2 0.00 -0.00 -0.00 -0.04 2.99 2.94 1ityA13 LYS 379 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 1ityA13 ARG 380 H 0.00 0.13 0.14 -0.55 8.46 8.18 1ityA13 ARG 380 HA -0.00 0.05 0.43 -0.75 4.34 4.06 1ityA13 ARG 380 HB2 -0.02 0.06 0.17 -0.04 1.90 2.07 1ityA13 ARG 380 HB3 -0.03 -0.02 0.10 -0.04 1.80 1.81 1ityA13 ARG 380 HG2 -0.02 0.03 0.09 -0.04 1.67 1.73 1ityA13 ARG 380 HG3 -0.01 -0.06 0.13 -0.04 1.67 1.69 1ityA13 ARG 380 HD2 -0.00 0.00 0.06 -0.04 3.22 3.24 1ityA13 ARG 380 HD3 0.01 0.06 0.08 -0.04 3.22 3.33 1ityA13 GLN 381 H 0.04 0.45 0.07 -0.55 8.47 8.49 1ityA13 GLN 381 HA 0.04 0.07 0.44 -0.75 4.36 4.16 1ityA13 GLN 381 HB2 0.06 -0.02 0.05 -0.04 2.15 2.21 1ityA13 GLN 381 HB3 0.05 0.03 -0.03 -0.04 2.02 2.02 1ityA13 GLN 381 HG2 0.06 0.15 0.08 -0.04 2.40 2.64 1ityA13 GLN 381 HG3 0.08 -0.03 0.08 -0.04 2.39 2.49 1ityA13 GLN 381 HE21 0.11 -0.05 0.03 -0.04 6.97 7.02 1ityA13 GLN 381 HE22 0.08 -0.01 0.02 -0.04 7.69 7.74 1ityA13 ALA 382 H 0.05 0.42 0.26 -0.55 8.40 8.59 1ityA13 ALA 382 HA 0.11 0.02 0.30 -0.75 4.34 4.02 1ityA13 ALA 382 HB3 0.14 0.05 0.07 -0.04 1.41 1.63 1ityA13 TRP 383 H 0.37 0.10 0.17 -0.55 7.97 8.06 1ityA13 TRP 383 HA 0.03 0.02 0.56 -0.75 4.62 4.47 1ityA13 TRP 383 HB2 0.04 0.02 0.13 -0.04 3.23 3.38 1ityA13 TRP 383 HB3 0.06 0.02 -0.06 -0.04 3.23 3.20 1ityA13 TRP 383 HD1 0.01 -0.01 -0.05 -0.04 7.22 7.12 1ityA13 TRP 383 HE1 -0.03 -0.03 -0.07 -0.04 10.20 10.02 1ityA13 TRP 383 HE3 0.11 -0.01 -0.16 -0.04 7.59 7.50 1ityA13 TRP 383 HZ2 -0.14 -0.10 -0.36 -0.04 7.44 6.81 1ityA13 TRP 383 HZ3 0.31 0.11 -0.34 -0.04 7.13 7.17 1ityA13 TRP 383 HH2 -0.18 -0.00 -0.10 -0.04 7.19 6.87 1ityA13 LEU 384 H -0.04 0.06 0.16 -0.55 8.37 8.01 1ityA13 LEU 384 HA 0.12 0.27 0.71 -0.75 4.35 4.70 1ityA13 LEU 384 HB2 -0.23 -0.09 0.11 -0.04 1.64 1.38 1ityA13 LEU 384 HB3 -0.29 -0.08 0.12 -0.04 1.64 1.35 1ityA13 LEU 384 HG -0.10 0.01 0.01 -0.04 1.64 1.51 1ityA13 LEU 384 HD13 0.07 0.06 -0.12 -0.04 0.93 0.90 1ityA13 LEU 384 HD23 -0.10 0.03 -0.04 -0.04 0.89 0.74 1ityA13 TRP 385 H 0.27 0.26 0.17 -0.55 7.97 8.12 1ityA13 TRP 385 HA 0.11 0.12 0.37 -0.75 4.62 4.47 1ityA13 TRP 385 HB2 0.05 0.06 0.05 -0.04 3.23 3.36 1ityA13 TRP 385 HB3 0.05 0.09 0.15 -0.04 3.23 3.48 1ityA13 TRP 385 HD1 0.03 0.06 0.11 -0.04 7.22 7.39 1ityA13 TRP 385 HE1 0.01 0.06 0.04 -0.04 10.20 10.27 1ityA13 TRP 385 HE3 0.02 -0.01 -0.26 -0.04 7.59 7.31 1ityA13 TRP 385 HZ2 0.01 0.04 0.01 -0.04 7.44 7.45 1ityA13 TRP 385 HZ3 0.01 0.04 -0.04 -0.04 7.13 7.10 1ityA13 TRP 385 HH2 0.00 0.05 -0.00 -0.04 7.19 7.19 1ityA13 GLU 386 H -1.36 0.11 -0.15 -0.55 8.60 6.66 1ityA13 GLU 386 HA -0.44 0.12 0.39 -0.75 4.29 3.61 1ityA13 GLU 386 HB2 -1.90 0.05 0.08 -0.04 2.09 0.28 1ityA13 GLU 386 HB3 -0.82 -0.03 0.04 -0.04 1.99 1.15 1ityA13 GLU 386 HG2 -0.46 0.06 -0.02 -0.04 2.34 1.88 1ityA13 GLU 386 HG3 -0.40 0.01 -0.20 -0.04 2.34 1.70 1ityA13 GLU 387 H -0.25 0.10 -0.32 -0.55 8.60 7.59 1ityA13 GLU 387 HA -0.32 0.08 0.38 -0.75 4.29 3.68 1ityA13 GLU 387 HB2 0.05 0.13 0.14 -0.04 2.09 2.37 1ityA13 GLU 387 HB3 -0.28 0.01 0.02 -0.04 1.99 1.70 1ityA13 GLU 387 HG2 -0.33 0.05 0.02 -0.04 2.34 2.04 1ityA13 GLU 387 HG3 -0.29 -0.05 0.06 -0.04 2.34 2.01 1ityA13 ASP 388 H 0.28 0.48 -0.13 -0.55 8.40 8.48 1ityA13 ASP 388 HA 0.42 0.01 0.39 -0.75 4.63 4.70 1ityA13 ASP 388 HB2 0.26 0.10 0.12 -0.04 2.71 3.14 1ityA13 ASP 388 HB3 0.23 0.01 0.00 -0.04 2.70 2.90 1ityA13 LYS 389 H 0.13 0.55 -0.21 -0.55 8.42 8.34 1ityA13 LYS 389 HA 0.11 0.02 0.41 -0.75 4.32 4.11 1ityA13 LYS 389 HB2 0.21 0.04 0.10 -0.04 1.87 2.18 1ityA13 LYS 389 HB3 0.03 0.09 0.17 -0.04 1.79 2.04 1ityA13 LYS 389 HG2 0.09 -0.02 0.03 -0.04 1.46 1.52 1ityA13 LYS 389 HG3 0.18 -0.01 -0.01 -0.04 1.46 1.58 1ityA13 LYS 389 HD2 0.03 -0.00 -0.08 -0.04 1.69 1.60 1ityA13 LYS 389 HD3 -0.05 -0.01 -0.47 -0.04 1.68 1.11 1ityA13 LYS 389 HE2 0.05 -0.01 -0.04 -0.04 2.99 2.96 1ityA13 LYS 389 HE3 0.08 0.01 -0.04 -0.04 2.99 3.00 1ityA13 ASN 390 H -0.15 0.62 -0.11 -0.55 8.53 8.34 1ityA13 ASN 390 HA -0.75 0.02 0.38 -0.75 4.76 3.66 1ityA13 ASN 390 HB2 -0.62 0.08 0.14 -0.04 2.88 2.45 1ityA13 ASN 390 HB3 -0.99 -0.03 -0.03 -0.04 2.79 1.69 1ityA13 ASN 390 HD21 -0.23 -0.08 -0.04 -0.04 7.03 6.64 1ityA13 ASN 390 HD22 -0.15 -0.05 -0.02 -0.04 7.74 7.48 1ityA13 LEU 391 H 0.13 0.63 -0.18 -0.55 8.37 8.41 1ityA13 LEU 391 HA 0.22 -0.02 0.36 -0.75 4.35 4.15 1ityA13 LEU 391 HB2 0.64 0.02 0.08 -0.04 1.64 2.34 1ityA13 LEU 391 HB3 0.30 0.13 0.17 -0.04 1.64 2.21 1ityA13 LEU 391 HG -0.00 -0.01 -0.15 -0.04 1.64 1.45 1ityA13 LEU 391 HD13 0.22 -0.01 -0.01 -0.04 0.93 1.08 1ityA13 LEU 391 HD23 0.08 0.00 -0.03 -0.04 0.89 0.91 1ityA13 ARG 392 H 0.03 0.65 -0.08 -0.55 8.46 8.52 1ityA13 ARG 392 HA -0.63 -0.03 0.39 -0.75 4.34 3.32 1ityA13 ARG 392 HB2 0.35 -0.00 0.12 -0.04 1.90 2.33 1ityA13 ARG 392 HB3 0.08 0.11 0.18 -0.04 1.80 2.12 1ityA13 ARG 392 HG2 0.05 0.03 -0.27 -0.04 1.67 1.45 1ityA13 ARG 392 HG3 0.26 -0.05 0.02 -0.04 1.67 1.85 1ityA13 ARG 392 HD2 0.14 0.01 -0.01 -0.04 3.22 3.32 1ityA13 ARG 392 HD3 0.14 0.01 -0.03 -0.04 3.22 3.29 1ityA13 SER 393 H -0.15 0.68 -0.11 -0.55 8.46 8.33 1ityA13 SER 393 HA -0.09 0.00 0.36 -0.75 4.49 4.00 1ityA13 SER 393 HB2 -0.37 0.08 0.15 -0.04 3.95 3.77 1ityA13 SER 393 HB3 0.00 -0.04 0.01 -0.04 3.93 3.87 1ityA13 GLY 394 H -0.33 0.67 -0.14 -0.55 8.43 8.09 1ityA13 GLY 394 HA2 -0.44 0.01 0.37 -0.51 4.01 3.44 1ityA13 GLY 394 HA3 0.03 0.04 0.30 -0.51 4.01 3.87 1ityA13 VAL 395 H -0.33 0.69 -0.02 -0.55 8.24 8.02 1ityA13 VAL 395 HA -0.32 0.07 0.17 -0.75 4.13 3.30 1ityA13 VAL 395 HB -0.92 0.12 0.11 -0.04 2.12 1.39 1ityA13 VAL 395 HG13 -0.40 -0.03 -0.20 -0.04 0.97 0.30 1ityA13 VAL 395 HG23 -0.83 -0.03 -0.02 -0.04 0.95 0.04 1ityA13 ARG 396 H -0.26 0.67 -0.16 -0.55 8.46 8.16 1ityA13 ARG 396 HA -0.06 -0.01 0.38 -0.75 4.34 3.89 1ityA13 ARG 396 HB2 -0.04 -0.04 0.06 -0.04 1.90 1.85 1ityA13 ARG 396 HB3 -0.08 0.07 0.07 -0.04 1.80 1.82 1ityA13 ARG 396 HG2 -0.02 0.02 -0.14 -0.04 1.67 1.49 1ityA13 ARG 396 HG3 0.01 -0.03 0.02 -0.04 1.67 1.63 1ityA13 ARG 396 HD2 0.03 0.01 -0.05 -0.04 3.22 3.17 1ityA13 ARG 396 HD3 0.06 -0.04 -0.06 -0.04 3.22 3.14 1ityA13 LYS 397 H -0.26 0.54 -0.11 -0.55 8.42 8.03 1ityA13 LYS 397 HA -0.08 0.02 0.48 -0.75 4.32 3.99 1ityA13 LYS 397 HB2 -0.19 0.01 0.12 -0.04 1.87 1.77 1ityA13 LYS 397 HB3 -0.78 -0.01 0.11 -0.04 1.79 1.07 1ityA13 LYS 397 HG2 0.10 -0.01 -0.11 -0.04 1.46 1.40 1ityA13 LYS 397 HG3 -0.00 -0.02 0.06 -0.04 1.46 1.45 1ityA13 LYS 397 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.61 1ityA13 LYS 397 HD3 0.03 -0.02 -0.05 -0.04 1.68 1.60 1ityA13 LYS 397 HE2 0.18 -0.01 -0.03 -0.04 2.99 3.09 1ityA13 LYS 397 HE3 0.06 -0.00 -0.01 -0.04 2.99 3.00 1ityA13 TYR 398 H -0.35 0.59 0.01 -0.55 8.29 7.99 1ityA13 TYR 398 HA -0.01 0.09 0.75 -0.75 4.56 4.64 1ityA13 TYR 398 HB2 -0.07 0.08 0.03 -0.04 3.06 3.06 1ityA13 TYR 398 HB3 -0.03 -0.10 0.07 -0.04 2.98 2.88 1ityA13 TYR 398 HD2 0.03 0.03 -0.20 -0.04 7.15 6.97 1ityA13 TYR 398 HE2 0.18 -0.02 -0.08 -0.04 6.85 6.88 1ityA13 GLY 399 H -0.08 0.31 0.01 -0.55 8.43 8.12 1ityA13 GLY 399 HA2 -0.07 0.04 0.38 -0.51 4.01 3.85 1ityA13 GLY 399 HA3 -0.06 0.11 0.76 -0.51 4.01 4.31 1ityA13 GLU 400 H -0.11 0.12 0.15 -0.55 8.60 8.21 1ityA13 GLU 400 HA -0.51 0.04 0.47 -0.75 4.29 3.54 1ityA13 GLU 400 HB2 -0.00 0.07 0.12 -0.04 2.09 2.24 1ityA13 GLU 400 HB3 -0.04 0.04 0.03 -0.04 1.99 1.97 1ityA13 GLU 400 HG2 -0.10 -0.04 0.08 -0.04 2.34 2.24 1ityA13 GLU 400 HG3 0.40 0.06 0.01 -0.04 2.34 2.77 1ityA13 GLY 401 H -1.40 0.13 0.10 -0.55 8.43 6.71 1ityA13 GLY 401 HA2 -0.95 -0.01 0.38 -0.51 4.01 2.93 1ityA13 GLY 401 HA3 -0.41 0.19 0.45 -0.51 4.01 3.73 1ityA13 ASN 402 H -0.66 0.41 -0.86 -0.55 8.53 6.88 1ityA13 ASN 402 HA -0.25 0.07 0.40 -0.75 4.76 4.22 1ityA13 ASN 402 HB2 -0.16 0.24 -0.01 -0.04 2.88 2.91 1ityA13 ASN 402 HB3 -0.09 -0.15 0.12 -0.04 2.79 2.63 1ityA13 ASN 402 HD21 -0.25 0.27 -0.40 -0.04 7.03 6.61 1ityA13 ASN 402 HD22 -0.11 -0.00 -0.11 -0.04 7.74 7.47 1ityA13 TRP 403 H -0.73 0.54 -0.65 -0.55 7.97 6.57 1ityA13 TRP 403 HA -0.03 0.05 0.25 -0.75 4.62 4.14 1ityA13 TRP 403 HB2 -0.02 0.01 0.07 -0.04 3.23 3.25 1ityA13 TRP 403 HB3 -0.03 -0.03 0.10 -0.04 3.23 3.23 1ityA13 TRP 403 HD1 0.00 0.02 0.05 -0.04 7.22 7.25 1ityA13 TRP 403 HE1 0.02 0.05 0.06 -0.04 10.20 10.29 1ityA13 TRP 403 HE3 -0.06 0.01 -0.14 -0.04 7.59 7.36 1ityA13 TRP 403 HZ2 0.09 0.08 0.04 -0.04 7.44 7.62 1ityA13 TRP 403 HZ3 -0.24 0.07 -0.10 -0.04 7.13 6.83 1ityA13 TRP 403 HH2 0.11 0.07 0.01 -0.04 7.19 7.33 1ityA13 SER 404 H 0.08 0.15 -0.21 -0.55 8.46 7.93 1ityA13 SER 404 HA 0.05 0.06 0.40 -0.75 4.49 4.24 1ityA13 SER 404 HB2 -0.01 0.09 0.00 -0.04 3.95 3.99 1ityA13 SER 404 HB3 0.03 0.02 0.09 -0.04 3.93 4.03 1ityA13 LYS 405 H -0.09 0.09 -0.10 -0.55 8.42 7.76 1ityA13 LYS 405 HA -0.41 0.05 0.34 -0.75 4.32 3.55 1ityA13 LYS 405 HB2 -0.19 0.09 0.12 -0.04 1.87 1.85 1ityA13 LYS 405 HB3 -0.59 0.06 -0.01 -0.04 1.79 1.21 1ityA13 LYS 405 HG2 -0.17 0.04 0.03 -0.04 1.46 1.31 1ityA13 LYS 405 HG3 -0.14 -0.11 0.05 -0.04 1.46 1.23 1ityA13 LYS 405 HD2 -0.10 0.01 0.01 -0.04 1.69 1.57 1ityA13 LYS 405 HD3 -0.12 -0.04 0.03 -0.04 1.68 1.51 1ityA13 LYS 405 HE2 -0.29 0.02 0.00 -0.04 2.99 2.68 1ityA13 LYS 405 HE3 -0.19 -0.00 0.01 -0.04 2.99 2.76 1ityA13 ILE 406 H 0.01 0.54 -0.20 -0.55 8.25 8.05 1ityA13 ILE 406 HA 0.44 0.03 0.35 -0.75 4.18 4.24 1ityA13 ILE 406 HB 0.24 -0.01 0.04 -0.04 1.89 2.13 1ityA13 ILE 406 HG12 0.32 -0.07 -0.09 -0.04 1.49 1.60 1ityA13 ILE 406 HG13 0.23 0.12 -0.05 -0.04 1.21 1.46 1ityA13 ILE 406 HG23 0.41 -0.00 -0.12 -0.04 0.93 1.17 1ityA13 ILE 406 HD13 -0.05 -0.00 -0.31 -0.04 0.88 0.47 1ityA13 LEU 407 H 0.13 0.58 -0.08 -0.55 8.37 8.45 1ityA13 LEU 407 HA 0.25 -0.05 0.38 -0.75 4.35 4.18 1ityA13 LEU 407 HB2 -0.01 -0.06 0.13 -0.04 1.64 1.66 1ityA13 LEU 407 HB3 0.05 0.07 0.21 -0.04 1.64 1.93 1ityA13 LEU 407 HG -0.02 -0.10 0.02 -0.04 1.64 1.50 1ityA13 LEU 407 HD13 0.05 -0.00 -0.17 -0.04 0.93 0.76 1ityA13 LEU 407 HD23 -0.01 -0.03 0.09 -0.04 0.89 0.90 1ityA13 LEU 408 H 0.01 0.55 -0.10 -0.55 8.37 8.29 1ityA13 LEU 408 HA 0.07 -0.02 0.41 -0.75 4.35 4.06 1ityA13 LEU 408 HB2 -0.10 0.07 0.13 -0.04 1.64 1.70 1ityA13 LEU 408 HB3 0.09 -0.01 -0.06 -0.04 1.64 1.61 1ityA13 LEU 408 HG 0.00 -0.06 -0.03 -0.04 1.64 1.51 1ityA13 LEU 408 HD13 0.03 -0.01 0.01 -0.04 0.93 0.93 1ityA13 LEU 408 HD23 0.02 0.01 -0.02 -0.04 0.89 0.86 1ityA13 HIS 409 H -0.03 0.55 -0.09 -0.55 8.41 8.29 1ityA13 HIS 409 HA -0.09 -0.00 0.45 -0.75 4.63 4.23 1ityA13 HIS 409 HB2 -0.09 0.02 0.13 -0.04 3.26 3.28 1ityA13 HIS 409 HB3 -0.31 -0.08 0.01 -0.04 3.20 2.78 1ityA13 HIS 409 HD2 -0.07 -0.05 -0.14 -0.04 6.97 6.66 1ityA13 HIS 409 HE1 -0.57 -0.03 -0.03 -0.04 7.75 7.07 1ityA13 TYR 410 H 0.33 0.55 0.05 -0.55 8.29 8.66 1ityA13 TYR 410 HA -0.04 0.07 0.71 -0.75 4.56 4.54 1ityA13 TYR 410 HB2 -0.26 0.02 0.01 -0.04 3.06 2.80 1ityA13 TYR 410 HB3 -0.43 -0.09 -0.02 -0.04 2.98 2.40 1ityA13 TYR 410 HD2 0.10 0.07 0.03 -0.04 7.15 7.32 1ityA13 TYR 410 HE2 0.08 -0.04 -0.01 -0.04 6.85 6.84 1ityA13 LYS 411 H -0.03 0.11 0.09 -0.55 8.42 8.04 1ityA13 LYS 411 HA 0.01 0.19 0.48 -0.75 4.32 4.25 1ityA13 LYS 411 HB2 -0.03 0.06 0.12 -0.04 1.87 1.97 1ityA13 LYS 411 HB3 -0.09 -0.08 0.20 -0.04 1.79 1.78 1ityA13 LYS 411 HG2 -0.04 0.03 -0.07 -0.04 1.46 1.34 1ityA13 LYS 411 HG3 -0.02 0.04 0.02 -0.04 1.46 1.47 1ityA13 LYS 411 HD2 -0.04 0.01 0.01 -0.04 1.69 1.63 1ityA13 LYS 411 HD3 -0.05 -0.00 0.04 -0.04 1.68 1.63 1ityA13 LYS 411 HE2 -0.07 -0.00 -0.03 -0.04 2.99 2.85 1ityA13 LYS 411 HE3 -0.06 -0.01 0.00 -0.04 2.99 2.88 1ityA13 PHE 412 H 0.17 0.63 0.11 -0.55 8.34 8.70 1ityA13 PHE 412 HA -0.19 -0.02 0.42 -0.75 4.62 4.08 1ityA13 PHE 412 HB2 -0.06 0.11 0.12 -0.04 3.15 3.27 1ityA13 PHE 412 HB3 -0.24 -0.11 -0.04 -0.04 3.06 2.63 1ityA13 PHE 412 HD2 -0.23 0.15 0.03 -0.04 7.28 7.20 1ityA13 PHE 412 HE2 0.25 0.11 -0.18 -0.04 7.38 7.51 1ityA13 PHE 412 HZ 0.08 -0.02 -0.23 -0.04 7.32 7.10 1ityA13 ASN 413 H -0.15 0.09 0.05 -0.55 8.53 7.97 1ityA13 ASN 413 HA -0.07 0.17 0.54 -0.75 4.76 4.64 1ityA13 ASN 413 HB2 -0.19 -0.03 0.17 -0.04 2.88 2.79 1ityA13 ASN 413 HB3 -0.10 0.05 0.12 -0.04 2.79 2.82 1ityA13 ASN 413 HD21 -0.23 -0.11 0.10 -0.04 7.03 6.75 1ityA13 ASN 413 HD22 -0.20 0.01 0.02 -0.04 7.74 7.53 1ityA13 ASN 414 H -0.02 0.58 -0.16 -0.55 8.53 8.39 1ityA13 ASN 414 HA -0.02 0.05 0.24 -0.75 4.76 4.28 1ityA13 ASN 414 HB2 -0.02 0.02 -0.03 -0.04 2.88 2.81 1ityA13 ASN 414 HB3 -0.04 0.10 0.01 -0.04 2.79 2.83 1ityA13 ASN 414 HD21 -0.02 0.02 0.01 -0.04 7.03 7.00 1ityA13 ASN 414 HD22 -0.01 -0.02 -0.00 -0.04 7.74 7.66 1ityA13 ARG 415 H -0.06 0.17 -0.15 -0.55 8.46 7.87 1ityA13 ARG 415 HA -0.07 0.14 0.76 -0.75 4.34 4.42 1ityA13 ARG 415 HB2 -0.38 0.01 0.01 -0.04 1.90 1.50 1ityA13 ARG 415 HB3 -0.08 -0.02 -0.07 -0.04 1.80 1.60 1ityA13 ARG 415 HG2 -0.28 -0.13 -0.47 -0.04 1.67 0.75 1ityA13 ARG 415 HG3 -0.95 -0.04 -0.11 -0.04 1.67 0.53 1ityA13 ARG 415 HD2 -0.67 -0.05 -0.10 -0.04 3.22 2.36 1ityA13 ARG 415 HD3 -0.27 0.25 -0.32 -0.04 3.22 2.84 1ityA13 THR 416 H -0.01 0.15 0.11 -0.55 8.28 7.99 1ityA13 THR 416 HA -0.03 0.20 0.45 -0.75 4.39 4.26 1ityA13 THR 416 HB -0.02 -0.02 0.14 -0.04 4.32 4.39 1ityA13 THR 416 HG23 -0.01 0.07 0.03 -0.04 1.22 1.27 1ityA13 SER 417 H -0.02 0.24 0.15 -0.55 8.46 8.29 1ityA13 SER 417 HA -0.02 0.13 0.36 -0.75 4.49 4.20 1ityA13 SER 417 HB2 0.02 0.01 0.09 -0.04 3.95 4.03 1ityA13 SER 417 HB3 0.13 0.01 0.04 -0.04 3.93 4.06 1ityA13 VAL 418 H -0.07 0.08 -0.22 -0.55 8.24 7.48 1ityA13 VAL 418 HA -0.20 0.11 0.43 -0.75 4.13 3.71 1ityA13 VAL 418 HB -0.05 -0.04 0.05 -0.04 2.12 2.04 1ityA13 VAL 418 HG13 -0.07 0.03 -0.07 -0.04 0.97 0.83 1ityA13 VAL 418 HG23 -0.04 0.02 0.03 -0.04 0.95 0.92 1ityA13 MET 419 H -0.05 0.02 -0.27 -0.55 8.47 7.63 1ityA13 MET 419 HA -0.03 0.08 0.37 -0.75 4.52 4.19 1ityA13 MET 419 HB2 0.12 0.02 0.10 -0.04 2.15 2.36 1ityA13 MET 419 HB3 0.43 0.05 -0.00 -0.04 2.03 2.47 1ityA13 MET 419 HG2 0.11 0.08 0.03 -0.04 2.63 2.80 1ityA13 MET 419 HG3 0.03 -0.09 0.04 -0.04 2.56 2.50 1ityA13 MET 419 HE3 0.15 0.04 0.03 -0.04 2.10 2.28 1ityA13 LEU 420 H -0.09 0.60 -0.22 -0.55 8.37 8.11 1ityA13 LEU 420 HA -0.01 0.02 0.34 -0.75 4.35 3.95 1ityA13 LEU 420 HB2 -0.21 0.05 0.12 -0.04 1.64 1.56 1ityA13 LEU 420 HB3 -0.10 -0.02 -0.06 -0.04 1.64 1.41 1ityA13 LEU 420 HG -0.15 -0.03 -0.04 -0.04 1.64 1.37 1ityA13 LEU 420 HD13 -0.36 -0.03 -0.22 -0.04 0.93 0.28 1ityA13 LEU 420 HD23 -0.16 0.02 -0.05 -0.04 0.89 0.67 1ityA13 LYS 421 H -0.83 0.59 -0.14 -0.55 8.42 7.48 1ityA13 LYS 421 HA -2.08 -0.02 0.39 -0.75 4.32 1.86 1ityA13 LYS 421 HB2 -1.57 0.00 0.15 -0.04 1.87 0.40 1ityA13 LYS 421 HB3 -0.56 0.08 0.27 -0.04 1.79 1.53 1ityA13 LYS 421 HG2 -0.22 0.03 -0.22 -0.04 1.46 1.01 1ityA13 LYS 421 HG3 -0.11 -0.04 -0.00 -0.04 1.46 1.26 1ityA13 LYS 421 HD2 0.09 -0.01 0.01 -0.04 1.69 1.73 1ityA13 LYS 421 HD3 -0.15 -0.03 0.02 -0.04 1.68 1.48 1ityA13 LYS 421 HE2 0.04 0.00 -0.03 -0.04 2.99 2.96 1ityA13 LYS 421 HE3 0.04 0.01 -0.01 -0.04 2.99 2.99 1ityA13 ASP 422 H -0.32 0.68 0.05 -0.55 8.40 8.26 1ityA13 ASP 422 HA -0.16 0.02 0.44 -0.75 4.63 4.18 1ityA13 ASP 422 HB2 -0.15 0.08 0.09 -0.04 2.71 2.69 1ityA13 ASP 422 HB3 -0.13 0.00 0.06 -0.04 2.70 2.59 1ityA13 ARG 423 H -0.35 0.50 -0.38 -0.55 8.46 7.67 1ityA13 ARG 423 HA -0.42 0.03 0.52 -0.75 4.34 3.72 1ityA13 ARG 423 HB2 -1.15 0.01 0.09 -0.04 1.90 0.82 1ityA13 ARG 423 HB3 -0.81 0.09 0.17 -0.04 1.80 1.21 1ityA13 ARG 423 HG2 -2.59 -0.06 -0.06 -0.04 1.67 -1.08 1ityA13 ARG 423 HG3 -0.63 -0.01 -0.18 -0.04 1.67 0.81 1ityA13 ARG 423 HD2 -0.51 -0.01 0.09 -0.04 3.22 2.76 1ityA13 ARG 423 HD3 -1.20 -0.01 0.02 -0.04 3.22 1.99 1ityA13 TRP 424 H -0.10 0.66 -0.01 -0.55 7.97 7.97 1ityA13 TRP 424 HA -0.11 -0.01 0.42 -0.75 4.62 4.17 1ityA13 TRP 424 HB2 0.02 0.04 0.12 -0.04 3.23 3.37 1ityA13 TRP 424 HB3 -0.00 0.11 0.14 -0.04 3.23 3.45 1ityA13 TRP 424 HD1 0.34 0.00 -0.08 -0.04 7.22 7.44 1ityA13 TRP 424 HE1 0.10 0.03 -0.06 -0.04 10.20 10.22 1ityA13 TRP 424 HE3 0.01 -0.01 -0.04 -0.04 7.59 7.51 1ityA13 TRP 424 HZ2 0.04 0.03 -0.06 -0.04 7.44 7.41 1ityA13 TRP 424 HZ3 0.03 0.02 0.01 -0.04 7.13 7.15 1ityA13 TRP 424 HH2 0.03 0.01 0.04 -0.04 7.19 7.23 1ityA13 ARG 425 H -0.07 0.49 -0.24 -0.55 8.46 8.09 1ityA13 ARG 425 HA -0.09 -0.02 0.35 -0.75 4.34 3.83 1ityA13 ARG 425 HB2 -0.05 0.03 0.08 -0.04 1.90 1.91 1ityA13 ARG 425 HB3 -0.11 0.21 0.12 -0.04 1.80 1.98 1ityA13 ARG 425 HG2 -0.07 0.00 -0.04 -0.04 1.67 1.52 1ityA13 ARG 425 HG3 -0.03 -0.02 0.04 -0.04 1.67 1.62 1ityA13 ARG 425 HD2 -0.04 -0.04 -0.02 -0.04 3.22 3.08 1ityA13 ARG 425 HD3 -0.07 0.03 0.00 -0.04 3.22 3.14 1ityA13 THR 426 H -0.19 0.43 -0.52 -0.55 8.28 7.45 1ityA13 THR 426 HA -0.14 0.04 0.49 -0.75 4.39 4.01 1ityA13 THR 426 HB -0.20 0.10 0.19 -0.04 4.32 4.37 1ityA13 THR 426 HG23 -0.12 -0.02 -0.01 -0.04 1.22 1.03 1ityA13 MET 427 H -0.33 0.32 -0.03 -0.55 8.47 7.88 1ityA13 MET 427 HA -0.28 0.03 0.38 -0.75 4.52 3.89 1ityA13 MET 427 HB2 -0.93 0.08 0.16 -0.04 2.15 1.42 1ityA13 MET 427 HB3 -0.91 0.02 -0.12 -0.04 2.03 0.98 1ityA13 MET 427 HG2 -0.17 0.00 0.03 -0.04 2.63 2.45 1ityA13 MET 427 HG3 -0.21 -0.01 0.05 -0.04 2.56 2.36 1ityA13 MET 427 HE3 -0.03 -0.00 -0.05 -0.04 2.10 1.97 1ityA13 LYS 428 H -0.61 0.69 -0.16 -0.55 8.42 7.79 1ityA13 LYS 428 HA -0.33 -0.03 0.28 -0.75 4.32 3.49 1ityA13 LYS 428 HB2 -0.38 0.01 0.00 -0.04 1.87 1.46 1ityA13 LYS 428 HB3 -0.19 0.10 0.12 -0.04 1.79 1.78 1ityA13 LYS 428 HG2 -0.02 -0.03 -0.05 -0.04 1.46 1.32 1ityA13 LYS 428 HG3 -0.08 0.04 -0.17 -0.04 1.46 1.21 1ityA13 LYS 428 HD2 0.02 0.01 -0.03 -0.04 1.69 1.65 1ityA13 LYS 428 HD3 -0.06 -0.02 -0.01 -0.04 1.68 1.56 1ityA13 LYS 428 HE2 0.21 0.00 -0.04 -0.04 2.99 3.13 1ityA13 LYS 428 HE3 0.12 -0.00 -0.06 -0.04 2.99 3.00 1ityA13 LYS 429 H -0.18 0.58 -0.18 -0.55 8.42 8.09 1ityA13 LYS 429 HA -0.08 -0.01 0.41 -0.75 4.32 3.89 1ityA13 LYS 429 HB2 -0.09 0.05 0.19 -0.04 1.87 1.98 1ityA13 LYS 429 HB3 -0.11 0.12 0.22 -0.04 1.79 1.98 1ityA13 LYS 429 HG2 -0.06 0.01 -0.10 -0.04 1.46 1.26 1ityA13 LYS 429 HG3 -0.06 -0.05 0.06 -0.04 1.46 1.37 1ityA13 LYS 429 HD2 -0.07 0.00 -0.00 -0.04 1.69 1.59 1ityA13 LYS 429 HD3 -0.05 -0.04 -0.00 -0.04 1.68 1.55 1ityA13 LYS 429 HE2 -0.05 -0.04 -0.00 -0.04 2.99 2.85 1ityA13 LYS 429 HE3 -0.06 -0.02 0.01 -0.04 2.99 2.88 1ityA13 LEU 430 H -0.15 0.51 -0.17 -0.55 8.37 8.02 1ityA13 LEU 430 HA -0.07 0.05 0.48 -0.75 4.35 4.05 1ityA13 LEU 430 HB2 -0.13 0.01 0.11 -0.04 1.64 1.59 1ityA13 LEU 430 HB3 -0.08 -0.05 0.14 -0.04 1.64 1.61 1ityA13 LEU 430 HG -0.10 0.11 0.06 -0.04 1.64 1.67 1ityA13 LEU 430 HD13 -0.08 -0.03 -0.04 -0.04 0.93 0.73 1ityA13 LEU 430 HD23 -0.06 -0.01 -0.01 -0.04 0.89 0.78 1ityA13 LYS 431 H -0.13 0.40 -0.71 -0.55 8.42 7.43 1ityA13 LYS 431 HA -0.10 0.06 0.31 -0.75 4.32 3.83 1ityA13 LYS 431 HB2 -0.05 0.10 0.15 -0.04 1.87 2.03 1ityA13 LYS 431 HB3 -0.04 -0.09 0.19 -0.04 1.79 1.80 1ityA13 LYS 431 HG2 -0.05 0.07 -0.34 -0.04 1.46 1.10 1ityA13 LYS 431 HG3 -0.04 -0.08 -0.03 -0.04 1.46 1.27 1ityA13 LYS 431 HD2 -0.04 -0.10 0.05 -0.04 1.69 1.56 1ityA13 LYS 431 HD3 -0.06 0.28 0.08 -0.04 1.68 1.93 1ityA13 LYS 431 HE2 -0.04 0.15 0.07 -0.04 2.99 3.13 1ityA13 LYS 431 HE3 -0.03 -0.09 0.02 -0.04 2.99 2.86 1ityA13 LEU 432 H -0.18 0.63 -0.27 -0.55 8.37 7.99 1ityA13 LEU 432 HA -0.07 0.08 0.49 -0.75 4.35 4.10 1ityA13 LEU 432 HB2 -0.21 -0.04 0.11 -0.04 1.64 1.46 1ityA13 LEU 432 HB3 -0.08 -0.08 0.15 -0.04 1.64 1.59 1ityA13 LEU 432 HG -0.10 0.12 -0.19 -0.04 1.64 1.43 1ityA13 LEU 432 HD13 -0.07 -0.02 0.01 -0.04 0.93 0.80 1ityA13 LEU 432 HD23 -0.04 0.01 -0.05 -0.04 0.89 0.77 1ityA13 ILE 433 H -0.08 0.39 -0.91 -0.55 8.25 7.10 1ityA13 ILE 433 HA 0.06 0.07 0.52 -0.75 4.18 4.07 1ityA13 ILE 433 HB 0.02 0.06 0.04 -0.04 1.89 1.97 1ityA13 ILE 433 HG12 -0.17 -0.02 -0.22 -0.04 1.49 1.03 1ityA13 ILE 433 HG13 -0.02 0.03 -0.05 -0.04 1.21 1.13 1ityA13 ILE 433 HG23 0.21 0.00 -0.05 -0.04 0.93 1.05 1ityA13 ILE 433 HD13 -0.33 -0.01 -0.18 -0.04 0.88 0.32 1ityA13 SER 434 H 0.12 0.35 -0.14 -0.55 8.46 8.24 1ityA13 SER 434 HA 0.09 -0.02 0.19 -0.75 4.49 4.00 1ityA13 SER 434 HB2 0.08 0.17 0.02 -0.04 3.95 4.18 1ityA13 SER 434 HB3 0.06 0.02 0.05 -0.04 3.93 4.03 1ityA13 SER 435 H 0.02 0.00 -0.34 -0.55 8.46 7.59 1ityA13 SER 435 HA -0.00 0.08 0.19 -0.75 4.49 4.00 1ityA13 SER 435 HB2 0.01 -0.13 -0.43 -0.04 3.95 3.37 1ityA13 SER 435 HB3 -0.00 0.12 -0.11 -0.04 3.93 3.90 1ityA13 ASP 436 H 0.00 0.12 0.04 -0.55 8.40 8.02 1ityA13 ASP 436 HA 0.01 0.10 0.36 -0.75 4.63 4.34 1ityA13 ASP 436 HB2 -0.00 -0.11 0.12 -0.04 2.71 2.68 1ityA13 ASP 436 HB3 0.00 0.01 0.03 -0.04 2.70 2.70 1ityA13 SER 437 H 0.00 -0.00 -0.18 -0.55 8.46 7.73 1ityA13 SER 437 HA 0.00 0.10 0.61 -0.75 4.49 4.45 1ityA13 SER 437 HB2 -0.00 -0.05 0.16 -0.04 3.95 4.02 1ityA13 SER 437 HB3 0.00 -0.00 0.05 -0.04 3.93 3.94 1ityA13 GLU 438 H 0.00 0.20 0.10 -0.55 8.60 8.35 1ityA13 GLU 438 HA 0.01 0.18 0.49 -0.75 4.29 4.22 1ityA13 GLU 438 HB2 0.00 -0.03 -0.07 -0.04 2.09 1.95 1ityA13 GLU 438 HB3 0.01 -0.10 0.04 -0.04 1.99 1.89 1ityA13 GLU 438 HG2 0.00 0.00 -0.48 -0.04 2.34 1.83 1ityA13 GLU 438 HG3 0.00 -0.04 -0.08 -0.04 2.34 2.18 1ityA13 ASP 439 H 0.01 0.16 0.01 -0.55 8.40 8.03 1ityA13 ASP 439 HA 0.01 0.16 0.46 -0.75 4.63 4.51 1ityA13 ASP 439 HB2 0.03 0.02 0.07 -0.04 2.71 2.78 1ityA13 ASP 439 HB3 0.03 0.01 0.06 -0.04 2.70 2.76