============================================================================= 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 -38.328 10.810 11.176 -99.200 -91.000 TRP 11 1.040 -21.085 5.719 -0.741 -99.200 -91.000 TRP6 11 1.020 -19.353 6.018 -2.370 -99.200 -91.000 TRP 13 1.040 -20.886 -5.426 -4.412 -99.200 -91.000 TRP6 13 1.020 -19.575 -5.823 -6.383 -99.200 -91.000 TYR 26 0.840 -5.342 5.914 -12.075 -99.200 -91.000 TRP 31 1.040 -12.582 14.369 -5.079 -99.200 -91.000 TRP6 31 1.020 -11.922 12.530 -3.689 -99.200 -91.000 HIS 37 0.900 -10.012 8.011 -16.810 -99.200 -91.000 TYR 38 0.840 -11.363 2.979 -11.250 -99.200 -91.000 PHE 40 1.000 -17.370 5.367 -8.625 -99.200 -91.000 TRP 52 1.040 -9.991 8.880 0.362 -99.200 -91.000 TRP6 52 1.020 -9.396 6.557 0.349 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ityA7 GLU 373 H 0.01 0.18 0.13 -0.55 8.60 8.37 1ityA7 GLU 373 HA 0.02 -0.05 0.18 -0.75 4.29 3.68 1ityA7 GLU 373 HB2 0.01 -0.01 0.01 -0.04 2.09 2.06 1ityA7 GLU 373 HB3 0.01 -0.03 -0.08 -0.04 1.99 1.85 1ityA7 GLU 373 HG2 0.01 0.04 -0.29 -0.04 2.34 2.06 1ityA7 GLU 373 HG3 0.02 0.00 0.01 -0.04 2.34 2.33 1ityA7 LYS 374 H 0.03 0.27 0.10 -0.55 8.42 8.26 1ityA7 LYS 374 HA 0.04 0.11 0.72 -0.75 4.32 4.43 1ityA7 LYS 374 HB2 0.05 -0.01 0.04 -0.04 1.87 1.91 1ityA7 LYS 374 HB3 0.03 0.07 -0.06 -0.04 1.79 1.79 1ityA7 LYS 374 HG2 0.03 -0.04 0.01 -0.04 1.46 1.43 1ityA7 LYS 374 HG3 0.05 0.03 -0.05 -0.04 1.46 1.45 1ityA7 LYS 374 HD2 0.02 0.02 -0.03 -0.04 1.69 1.65 1ityA7 LYS 374 HD3 0.02 0.01 -0.02 -0.04 1.68 1.65 1ityA7 LYS 374 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.93 1ityA7 LYS 374 HE3 0.01 0.02 -0.02 -0.04 2.99 2.95 1ityA7 HIS 375 H 0.09 0.14 0.09 -0.55 8.41 8.19 1ityA7 HIS 375 HA 0.00 0.03 0.32 -0.75 4.63 4.23 1ityA7 HIS 375 HB2 0.00 0.00 -0.02 -0.04 3.26 3.20 1ityA7 HIS 375 HB3 0.00 0.15 0.06 -0.04 3.20 3.38 1ityA7 HIS 375 HD2 0.00 0.02 0.07 -0.04 6.97 7.02 1ityA7 HIS 375 HE1 0.00 0.02 -0.05 -0.04 7.75 7.68 1ityA7 ARG 376 H -0.04 0.11 -0.06 -0.55 8.46 7.92 1ityA7 ARG 376 HA -0.08 0.11 0.33 -0.75 4.34 3.95 1ityA7 ARG 376 HB2 -0.04 0.00 0.14 -0.04 1.90 1.95 1ityA7 ARG 376 HB3 -0.04 0.06 -0.01 -0.04 1.80 1.77 1ityA7 ARG 376 HG2 -0.02 0.03 -0.17 -0.04 1.67 1.48 1ityA7 ARG 376 HG3 -0.01 -0.08 -0.15 -0.04 1.67 1.39 1ityA7 ARG 376 HD2 -0.01 -0.00 -0.01 -0.04 3.22 3.16 1ityA7 ARG 376 HD3 -0.01 0.03 -0.04 -0.04 3.22 3.16 1ityA7 ALA 377 H -0.27 0.55 0.18 -0.55 8.40 8.31 1ityA7 ALA 377 HA -0.29 0.07 0.35 -0.75 4.34 3.71 1ityA7 ALA 377 HB3 -0.25 0.02 0.16 -0.04 1.41 1.29 1ityA7 ARG 378 H -0.09 0.57 0.22 -0.55 8.46 8.61 1ityA7 ARG 378 HA -0.04 0.05 0.38 -0.75 4.34 3.98 1ityA7 ARG 378 HB2 -0.03 0.06 0.14 -0.04 1.90 2.04 1ityA7 ARG 378 HB3 -0.02 0.03 0.00 -0.04 1.80 1.78 1ityA7 ARG 378 HG2 -0.02 0.02 -0.00 -0.04 1.67 1.62 1ityA7 ARG 378 HG3 -0.04 -0.09 -0.35 -0.04 1.67 1.15 1ityA7 ARG 378 HD2 -0.01 0.01 -0.07 -0.04 3.22 3.11 1ityA7 ARG 378 HD3 -0.01 0.01 -0.04 -0.04 3.22 3.14 1ityA7 LYS 379 H -0.03 0.59 -0.07 -0.55 8.42 8.35 1ityA7 LYS 379 HA -0.01 -0.04 0.34 -0.75 4.32 3.86 1ityA7 LYS 379 HB2 -0.01 0.21 0.16 -0.04 1.87 2.19 1ityA7 LYS 379 HB3 -0.00 -0.10 0.02 -0.04 1.79 1.66 1ityA7 LYS 379 HG2 -0.04 -0.05 -0.75 -0.04 1.46 0.58 1ityA7 LYS 379 HG3 -0.02 0.02 -0.18 -0.04 1.46 1.25 1ityA7 LYS 379 HD2 -0.04 0.08 -0.13 -0.04 1.69 1.56 1ityA7 LYS 379 HD3 -0.04 -0.02 -0.10 -0.04 1.68 1.47 1ityA7 LYS 379 HE2 -0.00 -0.07 0.02 -0.04 2.99 2.89 1ityA7 LYS 379 HE3 -0.01 0.05 -0.01 -0.04 2.99 2.99 1ityA7 ARG 380 H 0.01 0.12 0.13 -0.55 8.46 8.17 1ityA7 ARG 380 HA 0.02 0.15 0.39 -0.75 4.34 4.14 1ityA7 ARG 380 HB2 0.07 0.07 0.13 -0.04 1.90 2.14 1ityA7 ARG 380 HB3 0.03 0.02 0.12 -0.04 1.80 1.93 1ityA7 ARG 380 HG2 0.04 -0.05 0.10 -0.04 1.67 1.72 1ityA7 ARG 380 HG3 0.08 -0.14 -0.07 -0.04 1.67 1.50 1ityA7 ARG 380 HD2 0.08 0.03 0.00 -0.04 3.22 3.29 1ityA7 ARG 380 HD3 0.03 0.02 0.04 -0.04 3.22 3.27 1ityA7 GLN 381 H 0.02 0.00 -0.50 -0.55 8.47 7.45 1ityA7 GLN 381 HA 0.02 -0.02 0.20 -0.75 4.36 3.81 1ityA7 GLN 381 HB2 -0.01 0.18 -0.00 -0.04 2.15 2.27 1ityA7 GLN 381 HB3 0.00 -0.07 0.13 -0.04 2.02 2.05 1ityA7 GLN 381 HG2 0.00 -0.04 -0.03 -0.04 2.40 2.29 1ityA7 GLN 381 HG3 -0.00 0.19 -0.23 -0.04 2.39 2.31 1ityA7 GLN 381 HE21 -0.00 -0.04 0.00 -0.04 6.97 6.89 1ityA7 GLN 381 HE22 -0.01 -0.02 -0.00 -0.04 7.69 7.61 1ityA7 ALA 382 H 0.08 -0.11 -0.46 -0.55 8.40 7.36 1ityA7 ALA 382 HA 0.18 -0.01 0.20 -0.75 4.34 3.96 1ityA7 ALA 382 HB3 0.11 0.03 -0.02 -0.04 1.41 1.49 1ityA7 TRP 383 H 0.28 0.20 0.17 -0.55 7.97 8.07 1ityA7 TRP 383 HA 0.01 0.12 0.80 -0.75 4.62 4.80 1ityA7 TRP 383 HB2 0.03 -0.01 0.05 -0.04 3.23 3.25 1ityA7 TRP 383 HB3 0.05 0.02 -0.03 -0.04 3.23 3.22 1ityA7 TRP 383 HD1 0.00 0.02 -0.43 -0.04 7.22 6.77 1ityA7 TRP 383 HE1 -0.02 -0.02 -0.04 -0.04 10.20 10.07 1ityA7 TRP 383 HE3 0.09 -0.03 -0.21 -0.04 7.59 7.40 1ityA7 TRP 383 HZ2 -0.08 -0.10 -0.30 -0.04 7.44 6.92 1ityA7 TRP 383 HZ3 0.24 0.14 -0.23 -0.04 7.13 7.23 1ityA7 TRP 383 HH2 -0.07 -0.04 -0.13 -0.04 7.19 6.91 1ityA7 LEU 384 H -0.10 0.12 0.15 -0.55 8.37 7.99 1ityA7 LEU 384 HA 0.10 0.21 0.60 -0.75 4.35 4.50 1ityA7 LEU 384 HB2 -0.26 -0.16 0.10 -0.04 1.64 1.27 1ityA7 LEU 384 HB3 -0.17 -0.03 0.18 -0.04 1.64 1.58 1ityA7 LEU 384 HG -0.13 0.06 0.07 -0.04 1.64 1.60 1ityA7 LEU 384 HD13 -0.13 0.01 0.05 -0.04 0.93 0.82 1ityA7 LEU 384 HD23 0.02 0.04 -0.05 -0.04 0.89 0.86 1ityA7 TRP 385 H 0.25 0.21 0.18 -0.55 7.97 8.06 1ityA7 TRP 385 HA 0.09 0.14 0.40 -0.75 4.62 4.49 1ityA7 TRP 385 HB2 0.04 0.07 0.07 -0.04 3.23 3.37 1ityA7 TRP 385 HB3 0.04 0.07 0.16 -0.04 3.23 3.46 1ityA7 TRP 385 HD1 0.02 0.04 0.11 -0.04 7.22 7.35 1ityA7 TRP 385 HE1 0.01 0.06 0.04 -0.04 10.20 10.26 1ityA7 TRP 385 HE3 0.02 0.00 -0.26 -0.04 7.59 7.31 1ityA7 TRP 385 HZ2 -0.00 0.04 0.00 -0.04 7.44 7.44 1ityA7 TRP 385 HZ3 0.01 0.04 -0.04 -0.04 7.13 7.10 1ityA7 TRP 385 HH2 -0.00 0.04 -0.01 -0.04 7.19 7.18 1ityA7 GLU 386 H -1.39 0.08 -0.12 -0.55 8.60 6.62 1ityA7 GLU 386 HA -0.66 0.12 0.36 -0.75 4.29 3.35 1ityA7 GLU 386 HB2 -1.80 0.05 0.08 -0.04 2.09 0.38 1ityA7 GLU 386 HB3 -0.74 -0.08 0.06 -0.04 1.99 1.19 1ityA7 GLU 386 HG2 -0.45 0.06 -0.26 -0.04 2.34 1.65 1ityA7 GLU 386 HG3 -0.53 0.04 -0.01 -0.04 2.34 1.80 1ityA7 GLU 387 H -0.29 0.01 -0.23 -0.55 8.60 7.54 1ityA7 GLU 387 HA -0.08 0.07 0.35 -0.75 4.29 3.88 1ityA7 GLU 387 HB2 0.04 0.12 0.10 -0.04 2.09 2.31 1ityA7 GLU 387 HB3 -0.72 0.04 0.02 -0.04 1.99 1.29 1ityA7 GLU 387 HG2 -0.30 -0.10 0.10 -0.04 2.34 2.00 1ityA7 GLU 387 HG3 -0.60 0.09 0.10 -0.04 2.34 1.89 1ityA7 ASP 388 H 0.27 0.49 -0.19 -0.55 8.40 8.42 1ityA7 ASP 388 HA 0.42 -0.00 0.37 -0.75 4.63 4.66 1ityA7 ASP 388 HB2 0.28 0.10 0.08 -0.04 2.71 3.13 1ityA7 ASP 388 HB3 0.22 0.04 0.00 -0.04 2.70 2.91 1ityA7 LYS 389 H 0.16 0.64 -0.02 -0.55 8.42 8.64 1ityA7 LYS 389 HA 0.12 -0.01 0.37 -0.75 4.32 4.04 1ityA7 LYS 389 HB2 0.12 0.06 0.19 -0.04 1.87 2.20 1ityA7 LYS 389 HB3 0.14 -0.02 0.01 -0.04 1.79 1.87 1ityA7 LYS 389 HG2 0.28 0.07 0.11 -0.04 1.46 1.87 1ityA7 LYS 389 HG3 0.45 -0.07 -0.03 -0.04 1.46 1.77 1ityA7 LYS 389 HD2 0.15 0.00 0.01 -0.04 1.69 1.81 1ityA7 LYS 389 HD3 0.14 -0.01 0.02 -0.04 1.68 1.79 1ityA7 LYS 389 HE2 0.16 -0.01 0.00 -0.04 2.99 3.11 1ityA7 LYS 389 HE3 0.16 -0.02 -0.01 -0.04 2.99 3.08 1ityA7 ASN 390 H -0.10 0.66 -0.06 -0.55 8.53 8.49 1ityA7 ASN 390 HA -0.26 0.00 0.42 -0.75 4.76 4.17 1ityA7 ASN 390 HB2 -0.77 0.06 0.18 -0.04 2.88 2.32 1ityA7 ASN 390 HB3 -0.88 -0.01 0.01 -0.04 2.79 1.87 1ityA7 ASN 390 HD21 -0.31 0.44 0.10 -0.04 7.03 7.22 1ityA7 ASN 390 HD22 -0.21 -0.13 0.02 -0.04 7.74 7.39 1ityA7 LEU 391 H 0.18 0.58 -0.07 -0.55 8.37 8.51 1ityA7 LEU 391 HA 0.28 -0.01 0.36 -0.75 4.35 4.22 1ityA7 LEU 391 HB2 0.68 -0.04 0.08 -0.04 1.64 2.31 1ityA7 LEU 391 HB3 0.41 0.15 0.20 -0.04 1.64 2.36 1ityA7 LEU 391 HG 0.19 0.03 -0.26 -0.04 1.64 1.56 1ityA7 LEU 391 HD13 0.25 -0.03 -0.05 -0.04 0.93 1.05 1ityA7 LEU 391 HD23 0.10 -0.02 -0.03 -0.04 0.89 0.90 1ityA7 ARG 392 H 0.12 0.76 0.01 -0.55 8.46 8.79 1ityA7 ARG 392 HA -0.04 -0.05 0.35 -0.75 4.34 3.84 1ityA7 ARG 392 HB2 0.10 0.12 0.11 -0.04 1.90 2.18 1ityA7 ARG 392 HB3 0.14 -0.04 -0.00 -0.04 1.80 1.85 1ityA7 ARG 392 HG2 0.43 -0.05 0.01 -0.04 1.67 2.02 1ityA7 ARG 392 HG3 0.27 -0.00 0.09 -0.04 1.67 1.98 1ityA7 ARG 392 HD2 0.20 -0.05 -0.05 -0.04 3.22 3.28 1ityA7 ARG 392 HD3 0.17 -0.03 -0.33 -0.04 3.22 2.98 1ityA7 SER 393 H -0.10 0.64 -0.20 -0.55 8.46 8.26 1ityA7 SER 393 HA -0.05 -0.02 0.42 -0.75 4.49 4.09 1ityA7 SER 393 HB2 -0.30 0.14 0.18 -0.04 3.95 3.93 1ityA7 SER 393 HB3 0.09 -0.06 0.04 -0.04 3.93 3.96 1ityA7 GLY 394 H -0.49 0.59 -0.11 -0.55 8.43 7.88 1ityA7 GLY 394 HA2 0.18 0.01 0.38 -0.51 4.01 4.06 1ityA7 GLY 394 HA3 -0.14 0.04 0.29 -0.51 4.01 3.69 1ityA7 VAL 395 H -0.26 0.66 -0.09 -0.55 8.24 8.00 1ityA7 VAL 395 HA -0.33 0.20 0.11 -0.75 4.13 3.36 1ityA7 VAL 395 HB -0.88 0.08 0.02 -0.04 2.12 1.30 1ityA7 VAL 395 HG13 -0.98 -0.05 -0.21 -0.04 0.97 -0.31 1ityA7 VAL 395 HG23 -0.76 0.00 -0.11 -0.04 0.95 0.04 1ityA7 ARG 396 H -0.20 0.64 -0.15 -0.55 8.46 8.19 1ityA7 ARG 396 HA -0.08 -0.03 0.39 -0.75 4.34 3.86 1ityA7 ARG 396 HB2 -0.03 0.00 0.11 -0.04 1.90 1.94 1ityA7 ARG 396 HB3 -0.08 0.07 0.15 -0.04 1.80 1.91 1ityA7 ARG 396 HG2 -0.05 0.02 -0.15 -0.04 1.67 1.45 1ityA7 ARG 396 HG3 -0.01 -0.05 0.05 -0.04 1.67 1.62 1ityA7 ARG 396 HD2 0.03 -0.03 -0.02 -0.04 3.22 3.16 1ityA7 ARG 396 HD3 -0.00 0.00 -0.03 -0.04 3.22 3.15 1ityA7 LYS 397 H -0.24 0.54 -0.15 -0.55 8.42 8.02 1ityA7 LYS 397 HA -0.28 0.03 0.55 -0.75 4.32 3.87 1ityA7 LYS 397 HB2 -0.92 0.08 0.13 -0.04 1.87 1.12 1ityA7 LYS 397 HB3 -1.10 -0.07 -0.00 -0.04 1.79 0.58 1ityA7 LYS 397 HG2 -0.20 -0.06 0.01 -0.04 1.46 1.17 1ityA7 LYS 397 HG3 -0.16 0.12 0.08 -0.04 1.46 1.45 1ityA7 LYS 397 HD2 -0.10 0.03 -0.04 -0.04 1.69 1.54 1ityA7 LYS 397 HD3 -0.13 -0.05 -0.01 -0.04 1.68 1.45 1ityA7 LYS 397 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.91 1ityA7 LYS 397 HE3 0.06 0.00 -0.01 -0.04 2.99 3.01 1ityA7 TYR 398 H -0.27 0.66 0.05 -0.55 8.29 8.18 1ityA7 TYR 398 HA -0.07 0.10 0.81 -0.75 4.56 4.64 1ityA7 TYR 398 HB2 -0.10 0.08 0.06 -0.04 3.06 3.06 1ityA7 TYR 398 HB3 -0.10 -0.10 0.16 -0.04 2.98 2.90 1ityA7 TYR 398 HD2 0.01 0.04 -0.02 -0.04 7.15 7.13 1ityA7 TYR 398 HE2 0.08 -0.00 -0.04 -0.04 6.85 6.85 1ityA7 GLY 399 H -0.13 0.38 -0.12 -0.55 8.43 8.01 1ityA7 GLY 399 HA2 -0.15 0.05 0.39 -0.51 4.01 3.80 1ityA7 GLY 399 HA3 -0.12 0.02 0.45 -0.51 4.01 3.85 1ityA7 GLU 400 H -0.23 0.08 0.12 -0.55 8.60 8.02 1ityA7 GLU 400 HA -0.83 0.14 0.51 -0.75 4.29 3.36 1ityA7 GLU 400 HB2 -0.51 -0.14 0.13 -0.04 2.09 1.54 1ityA7 GLU 400 HB3 -0.56 0.06 0.03 -0.04 1.99 1.47 1ityA7 GLU 400 HG2 -0.02 0.03 0.06 -0.04 2.34 2.37 1ityA7 GLU 400 HG3 -0.07 0.01 -0.08 -0.04 2.34 2.16 1ityA7 GLY 401 H -1.96 0.14 0.04 -0.55 8.43 6.10 1ityA7 GLY 401 HA2 -0.60 0.01 0.40 -0.51 4.01 3.31 1ityA7 GLY 401 HA3 -0.41 0.20 0.48 -0.51 4.01 3.76 1ityA7 ASN 402 H -0.59 0.66 -0.69 -0.55 8.53 7.37 1ityA7 ASN 402 HA -0.24 0.05 0.52 -0.75 4.76 4.34 1ityA7 ASN 402 HB2 -0.15 -0.13 0.14 -0.04 2.88 2.70 1ityA7 ASN 402 HB3 -0.19 0.08 0.07 -0.04 2.79 2.71 1ityA7 ASN 402 HD21 -0.28 0.10 -0.09 -0.04 7.03 6.72 1ityA7 ASN 402 HD22 -0.18 0.53 -0.21 -0.04 7.74 7.84 1ityA7 TRP 403 H -0.57 0.63 -0.35 -0.55 7.97 7.13 1ityA7 TRP 403 HA -0.03 0.10 0.24 -0.75 4.62 4.18 1ityA7 TRP 403 HB2 -0.01 -0.03 0.09 -0.04 3.23 3.23 1ityA7 TRP 403 HB3 -0.03 -0.02 0.07 -0.04 3.23 3.22 1ityA7 TRP 403 HD1 0.00 -0.00 0.09 -0.04 7.22 7.27 1ityA7 TRP 403 HE1 0.02 0.04 0.09 -0.04 10.20 10.30 1ityA7 TRP 403 HE3 -0.05 0.02 -0.16 -0.04 7.59 7.35 1ityA7 TRP 403 HZ2 0.08 0.09 0.06 -0.04 7.44 7.63 1ityA7 TRP 403 HZ3 -0.21 0.09 -0.12 -0.04 7.13 6.84 1ityA7 TRP 403 HH2 0.09 0.07 0.00 -0.04 7.19 7.31 1ityA7 SER 404 H 0.13 0.14 -0.16 -0.55 8.46 8.03 1ityA7 SER 404 HA 0.10 0.05 0.40 -0.75 4.49 4.29 1ityA7 SER 404 HB2 0.08 -0.01 0.10 -0.04 3.95 4.07 1ityA7 SER 404 HB3 0.04 0.01 0.07 -0.04 3.93 4.01 1ityA7 LYS 405 H 0.00 0.08 -0.23 -0.55 8.42 7.72 1ityA7 LYS 405 HA 0.08 0.05 0.37 -0.75 4.32 4.06 1ityA7 LYS 405 HB2 -0.10 -0.05 0.08 -0.04 1.87 1.75 1ityA7 LYS 405 HB3 -0.13 0.14 0.09 -0.04 1.79 1.86 1ityA7 LYS 405 HG2 -0.48 0.07 -0.15 -0.04 1.46 0.85 1ityA7 LYS 405 HG3 -0.54 -0.04 0.04 -0.04 1.46 0.88 1ityA7 LYS 405 HD2 -0.57 0.02 -0.01 -0.04 1.69 1.09 1ityA7 LYS 405 HD3 -0.25 -0.05 0.01 -0.04 1.68 1.35 1ityA7 LYS 405 HE2 -0.22 0.00 0.02 -0.04 2.99 2.75 1ityA7 LYS 405 HE3 -0.18 -0.07 0.03 -0.04 2.99 2.73 1ityA7 ILE 406 H 0.07 0.44 -0.24 -0.55 8.25 7.97 1ityA7 ILE 406 HA 0.35 0.08 0.32 -0.75 4.18 4.18 1ityA7 ILE 406 HB 0.18 -0.04 0.04 -0.04 1.89 2.03 1ityA7 ILE 406 HG12 0.15 -0.01 -0.11 -0.04 1.49 1.47 1ityA7 ILE 406 HG13 0.02 0.09 -0.09 -0.04 1.21 1.18 1ityA7 ILE 406 HG23 0.24 -0.00 -0.18 -0.04 0.93 0.95 1ityA7 ILE 406 HD13 -0.13 0.04 -0.28 -0.04 0.88 0.47 1ityA7 LEU 407 H 0.17 0.55 -0.17 -0.55 8.37 8.37 1ityA7 LEU 407 HA 0.21 -0.03 0.23 -0.75 4.35 4.01 1ityA7 LEU 407 HB2 -0.01 -0.08 0.01 -0.04 1.64 1.52 1ityA7 LEU 407 HB3 0.09 0.08 0.17 -0.04 1.64 1.94 1ityA7 LEU 407 HG 0.07 0.05 -0.20 -0.04 1.64 1.53 1ityA7 LEU 407 HD13 -0.04 -0.01 -0.03 -0.04 0.93 0.81 1ityA7 LEU 407 HD23 -0.00 -0.06 -0.00 -0.04 0.89 0.79 1ityA7 LEU 408 H 0.18 0.53 -0.13 -0.55 8.37 8.40 1ityA7 LEU 408 HA 0.09 -0.01 0.43 -0.75 4.35 4.11 1ityA7 LEU 408 HB2 0.25 0.07 0.16 -0.04 1.64 2.07 1ityA7 LEU 408 HB3 0.04 -0.04 -0.01 -0.04 1.64 1.59 1ityA7 LEU 408 HG 0.08 0.01 0.06 -0.04 1.64 1.75 1ityA7 LEU 408 HD13 0.07 -0.04 -0.10 -0.04 0.93 0.82 1ityA7 LEU 408 HD23 0.02 -0.01 0.02 -0.04 0.89 0.88 1ityA7 HIS 409 H 0.37 0.60 -0.11 -0.55 8.41 8.73 1ityA7 HIS 409 HA -0.07 0.03 0.54 -0.75 4.63 4.39 1ityA7 HIS 409 HB2 0.02 0.09 0.09 -0.04 3.26 3.42 1ityA7 HIS 409 HB3 -0.19 -0.07 0.18 -0.04 3.20 3.07 1ityA7 HIS 409 HD2 -0.15 -0.02 0.02 -0.04 6.97 6.78 1ityA7 HIS 409 HE1 -0.07 -0.06 -0.02 -0.04 7.75 7.57 1ityA7 TYR 410 H 0.25 0.41 -0.55 -0.55 8.29 7.86 1ityA7 TYR 410 HA 0.01 0.03 0.60 -0.75 4.56 4.45 1ityA7 TYR 410 HB2 0.26 0.20 -0.12 -0.04 3.06 3.36 1ityA7 TYR 410 HB3 -0.22 -0.12 0.07 -0.04 2.98 2.66 1ityA7 TYR 410 HD2 0.09 -0.01 -0.04 -0.04 7.15 7.15 1ityA7 TYR 410 HE2 0.18 -0.06 -0.01 -0.04 6.85 6.91 1ityA7 LYS 411 H -0.03 0.10 0.15 -0.55 8.42 8.09 1ityA7 LYS 411 HA -0.01 0.16 0.76 -0.75 4.32 4.48 1ityA7 LYS 411 HB2 -0.13 -0.03 0.10 -0.04 1.87 1.78 1ityA7 LYS 411 HB3 -0.12 -0.05 -0.03 -0.04 1.79 1.55 1ityA7 LYS 411 HG2 -0.04 -0.02 -0.01 -0.04 1.46 1.35 1ityA7 LYS 411 HG3 -0.03 0.04 0.01 -0.04 1.46 1.43 1ityA7 LYS 411 HD2 -0.02 0.07 -0.37 -0.04 1.69 1.33 1ityA7 LYS 411 HD3 -0.02 -0.02 -0.02 -0.04 1.68 1.58 1ityA7 LYS 411 HE2 -0.02 -0.03 -0.03 -0.04 2.99 2.87 1ityA7 LYS 411 HE3 -0.02 0.01 -0.05 -0.04 2.99 2.88 1ityA7 PHE 412 H 0.04 0.29 0.18 -0.55 8.34 8.29 1ityA7 PHE 412 HA -0.14 0.03 0.56 -0.75 4.62 4.33 1ityA7 PHE 412 HB2 -0.03 0.09 -0.05 -0.04 3.15 3.12 1ityA7 PHE 412 HB3 -0.12 -0.10 -0.15 -0.04 3.06 2.65 1ityA7 PHE 412 HD2 -0.07 0.04 -0.18 -0.04 7.28 7.03 1ityA7 PHE 412 HE2 0.17 0.14 -0.18 -0.04 7.38 7.46 1ityA7 PHE 412 HZ 0.07 -0.03 -0.25 -0.04 7.32 7.07 1ityA7 ASN 413 H -0.08 0.13 0.01 -0.55 8.53 8.05 1ityA7 ASN 413 HA -0.07 0.14 0.58 -0.75 4.76 4.65 1ityA7 ASN 413 HB2 -0.20 -0.04 0.19 -0.04 2.88 2.78 1ityA7 ASN 413 HB3 -0.13 0.09 0.14 -0.04 2.79 2.85 1ityA7 ASN 413 HD21 -0.25 -0.08 0.00 -0.04 7.03 6.66 1ityA7 ASN 413 HD22 -0.28 0.03 -0.05 -0.04 7.74 7.41 1ityA7 ASN 414 H -0.02 0.49 -0.03 -0.55 8.53 8.43 1ityA7 ASN 414 HA -0.03 0.04 0.31 -0.75 4.76 4.32 1ityA7 ASN 414 HB2 -0.04 -0.01 -0.03 -0.04 2.88 2.76 1ityA7 ASN 414 HB3 -0.07 0.12 0.05 -0.04 2.79 2.85 1ityA7 ASN 414 HD21 -0.06 0.01 0.02 -0.04 7.03 6.96 1ityA7 ASN 414 HD22 -0.04 -0.03 -0.07 -0.04 7.74 7.56 1ityA7 ARG 415 H -0.07 0.21 -0.01 -0.55 8.46 8.03 1ityA7 ARG 415 HA -0.13 0.13 0.78 -0.75 4.34 4.36 1ityA7 ARG 415 HB2 -0.32 -0.05 -0.13 -0.04 1.90 1.35 1ityA7 ARG 415 HB3 -0.36 0.02 -0.13 -0.04 1.80 1.29 1ityA7 ARG 415 HG2 -0.82 -0.02 -0.11 -0.04 1.67 0.68 1ityA7 ARG 415 HG3 -0.18 -0.07 -0.02 -0.04 1.67 1.36 1ityA7 ARG 415 HD2 -0.29 0.20 -0.02 -0.04 3.22 3.08 1ityA7 ARG 415 HD3 -0.36 -0.06 -0.55 -0.04 3.22 2.20 1ityA7 THR 416 H -0.07 0.10 0.15 -0.55 8.28 7.92 1ityA7 THR 416 HA -0.05 0.27 0.74 -0.75 4.39 4.60 1ityA7 THR 416 HB -0.03 -0.02 0.14 -0.04 4.32 4.37 1ityA7 THR 416 HG23 -0.03 0.07 -0.08 -0.04 1.22 1.15 1ityA7 SER 417 H -0.01 0.25 0.13 -0.55 8.46 8.29 1ityA7 SER 417 HA 0.03 0.11 0.32 -0.75 4.49 4.20 1ityA7 SER 417 HB2 0.03 0.02 0.09 -0.04 3.95 4.06 1ityA7 SER 417 HB3 0.15 0.03 0.04 -0.04 3.93 4.11 1ityA7 VAL 418 H -0.06 0.07 -0.21 -0.55 8.24 7.49 1ityA7 VAL 418 HA -0.18 0.12 0.42 -0.75 4.13 3.74 1ityA7 VAL 418 HB -0.05 -0.05 0.07 -0.04 2.12 2.06 1ityA7 VAL 418 HG13 -0.05 0.03 -0.08 -0.04 0.97 0.83 1ityA7 VAL 418 HG23 -0.03 0.02 0.03 -0.04 0.95 0.93 1ityA7 MET 419 H -0.05 0.01 -0.17 -0.55 8.47 7.71 1ityA7 MET 419 HA 0.04 0.08 0.38 -0.75 4.52 4.26 1ityA7 MET 419 HB2 0.05 -0.09 0.19 -0.04 2.15 2.26 1ityA7 MET 419 HB3 0.34 0.10 0.03 -0.04 2.03 2.46 1ityA7 MET 419 HG2 0.09 0.08 0.06 -0.04 2.63 2.81 1ityA7 MET 419 HG3 0.01 -0.10 0.08 -0.04 2.56 2.51 1ityA7 MET 419 HE3 -0.01 0.02 0.03 -0.04 2.10 2.10 1ityA7 LEU 420 H -0.07 0.57 -0.16 -0.55 8.37 8.16 1ityA7 LEU 420 HA 0.11 0.04 0.33 -0.75 4.35 4.07 1ityA7 LEU 420 HB2 -0.15 0.02 0.10 -0.04 1.64 1.56 1ityA7 LEU 420 HB3 0.10 0.00 -0.05 -0.04 1.64 1.65 1ityA7 LEU 420 HG -0.13 -0.05 -0.10 -0.04 1.64 1.32 1ityA7 LEU 420 HD13 -0.17 -0.00 -0.28 -0.04 0.93 0.43 1ityA7 LEU 420 HD23 -0.38 0.01 -0.10 -0.04 0.89 0.38 1ityA7 LYS 421 H -0.80 0.54 -0.16 -0.55 8.42 7.44 1ityA7 LYS 421 HA -2.49 -0.03 0.40 -0.75 4.32 1.43 1ityA7 LYS 421 HB2 -1.69 0.01 0.17 -0.04 1.87 0.32 1ityA7 LYS 421 HB3 -0.59 0.09 0.26 -0.04 1.79 1.51 1ityA7 LYS 421 HG2 -0.24 0.01 -0.21 -0.04 1.46 0.98 1ityA7 LYS 421 HG3 -0.19 -0.05 0.04 -0.04 1.46 1.21 1ityA7 LYS 421 HD2 0.11 0.01 0.01 -0.04 1.69 1.77 1ityA7 LYS 421 HD3 -0.11 -0.02 0.01 -0.04 1.68 1.52 1ityA7 LYS 421 HE2 -0.04 0.01 -0.02 -0.04 2.99 2.90 1ityA7 LYS 421 HE3 -0.02 -0.00 -0.00 -0.04 2.99 2.93 1ityA7 ASP 422 H -0.33 0.67 0.01 -0.55 8.40 8.20 1ityA7 ASP 422 HA -0.16 -0.01 0.38 -0.75 4.63 4.09 1ityA7 ASP 422 HB2 -0.12 0.05 0.14 -0.04 2.71 2.74 1ityA7 ASP 422 HB3 -0.11 -0.02 0.02 -0.04 2.70 2.55 1ityA7 ARG 423 H -0.28 0.64 -0.13 -0.55 8.46 8.14 1ityA7 ARG 423 HA -0.44 -0.01 0.36 -0.75 4.34 3.49 1ityA7 ARG 423 HB2 -1.14 -0.00 0.09 -0.04 1.90 0.80 1ityA7 ARG 423 HB3 -0.71 0.11 0.16 -0.04 1.80 1.32 1ityA7 ARG 423 HG2 -2.62 -0.04 -0.07 -0.04 1.67 -1.11 1ityA7 ARG 423 HG3 -0.65 0.02 -0.25 -0.04 1.67 0.75 1ityA7 ARG 423 HD2 -0.62 -0.02 0.03 -0.04 3.22 2.56 1ityA7 ARG 423 HD3 -1.64 -0.02 -0.02 -0.04 3.22 1.50 1ityA7 TRP 424 H -0.10 0.55 -0.07 -0.55 7.97 7.81 1ityA7 TRP 424 HA -0.12 0.02 0.40 -0.75 4.62 4.16 1ityA7 TRP 424 HB2 0.06 0.01 0.08 -0.04 3.23 3.34 1ityA7 TRP 424 HB3 0.03 0.07 0.13 -0.04 3.23 3.43 1ityA7 TRP 424 HD1 0.33 -0.01 -0.14 -0.04 7.22 7.37 1ityA7 TRP 424 HE1 0.09 0.00 -0.05 -0.04 10.20 10.20 1ityA7 TRP 424 HE3 0.02 -0.00 -0.04 -0.04 7.59 7.52 1ityA7 TRP 424 HZ2 0.03 0.03 -0.05 -0.04 7.44 7.40 1ityA7 TRP 424 HZ3 0.02 0.01 -0.03 -0.04 7.13 7.10 1ityA7 TRP 424 HH2 0.02 0.04 -0.05 -0.04 7.19 7.16 1ityA7 ARG 425 H 0.00 0.68 -0.06 -0.55 8.46 8.52 1ityA7 ARG 425 HA 0.00 -0.02 0.38 -0.75 4.34 3.95 1ityA7 ARG 425 HB2 0.01 0.07 0.08 -0.04 1.90 2.02 1ityA7 ARG 425 HB3 -0.08 0.04 0.17 -0.04 1.80 1.89 1ityA7 ARG 425 HG2 -0.02 -0.03 -0.04 -0.04 1.67 1.55 1ityA7 ARG 425 HG3 -0.02 -0.01 -0.10 -0.04 1.67 1.50 1ityA7 ARG 425 HD2 0.11 -0.03 -0.01 -0.04 3.22 3.26 1ityA7 ARG 425 HD3 0.05 0.00 -0.01 -0.04 3.22 3.22 1ityA7 THR 426 H -0.14 0.71 -0.02 -0.55 8.28 8.28 1ityA7 THR 426 HA -0.11 -0.01 0.40 -0.75 4.39 3.92 1ityA7 THR 426 HB -0.16 0.10 0.14 -0.04 4.32 4.35 1ityA7 THR 426 HG23 -0.10 -0.02 -0.07 -0.04 1.22 1.00 1ityA7 MET 427 H -0.24 0.52 -0.09 -0.55 8.47 8.11 1ityA7 MET 427 HA -0.19 0.00 0.27 -0.75 4.52 3.86 1ityA7 MET 427 HB2 -0.37 0.08 0.12 -0.04 2.15 1.94 1ityA7 MET 427 HB3 -0.29 -0.09 -0.22 -0.04 2.03 1.39 1ityA7 MET 427 HG2 -0.16 0.01 0.01 -0.04 2.63 2.46 1ityA7 MET 427 HG3 -0.23 0.10 0.08 -0.04 2.56 2.47 1ityA7 MET 427 HE3 -0.08 -0.03 -0.07 -0.04 2.10 1.88 1ityA7 LYS 428 H -0.52 0.71 -0.14 -0.55 8.42 7.92 1ityA7 LYS 428 HA -0.43 -0.04 0.40 -0.75 4.32 3.50 1ityA7 LYS 428 HB2 -1.07 -0.05 0.08 -0.04 1.87 0.80 1ityA7 LYS 428 HB3 -0.43 0.10 0.15 -0.04 1.79 1.57 1ityA7 LYS 428 HG2 -0.13 0.03 -0.21 -0.04 1.46 1.11 1ityA7 LYS 428 HG3 -0.19 -0.03 -0.01 -0.04 1.46 1.19 1ityA7 LYS 428 HD2 0.08 -0.03 -0.04 -0.04 1.69 1.67 1ityA7 LYS 428 HD3 0.05 -0.01 -0.04 -0.04 1.68 1.64 1ityA7 LYS 428 HE2 0.03 0.01 -0.01 -0.04 2.99 2.98 1ityA7 LYS 428 HE3 -0.03 -0.00 -0.02 -0.04 2.99 2.90 1ityA7 LYS 429 H -0.18 0.63 -0.02 -0.55 8.42 8.29 1ityA7 LYS 429 HA -0.08 -0.00 0.40 -0.75 4.32 3.88 1ityA7 LYS 429 HB2 -0.09 0.08 0.21 -0.04 1.87 2.03 1ityA7 LYS 429 HB3 -0.06 -0.04 -0.01 -0.04 1.79 1.64 1ityA7 LYS 429 HG2 -0.04 -0.05 0.04 -0.04 1.46 1.38 1ityA7 LYS 429 HG3 -0.06 0.07 0.11 -0.04 1.46 1.53 1ityA7 LYS 429 HD2 -0.02 -0.07 -0.03 -0.04 1.69 1.53 1ityA7 LYS 429 HD3 -0.05 -0.00 -0.16 -0.04 1.68 1.42 1ityA7 LYS 429 HE2 -0.03 -0.05 -0.03 -0.04 2.99 2.84 1ityA7 LYS 429 HE3 -0.04 0.03 -0.02 -0.04 2.99 2.91 1ityA7 LEU 430 H -0.12 0.61 -0.03 -0.55 8.37 8.29 1ityA7 LEU 430 HA -0.06 0.03 0.41 -0.75 4.35 3.97 1ityA7 LEU 430 HB2 -0.08 -0.05 0.08 -0.04 1.64 1.56 1ityA7 LEU 430 HB3 -0.10 0.03 0.02 -0.04 1.64 1.55 1ityA7 LEU 430 HG -0.06 0.01 -0.13 -0.04 1.64 1.42 1ityA7 LEU 430 HD13 -0.04 -0.01 0.05 -0.04 0.93 0.89 1ityA7 LEU 430 HD23 -0.06 -0.02 -0.04 -0.04 0.89 0.73 1ityA7 LYS 431 H -0.13 0.27 -0.63 -0.55 8.42 7.37 1ityA7 LYS 431 HA -0.13 0.01 0.35 -0.75 4.32 3.80 1ityA7 LYS 431 HB2 -0.07 0.10 -0.10 -0.04 1.87 1.76 1ityA7 LYS 431 HB3 -0.06 0.10 0.23 -0.04 1.79 2.02 1ityA7 LYS 431 HG2 -0.06 -0.10 0.13 -0.04 1.46 1.39 1ityA7 LYS 431 HG3 -0.07 -0.01 0.08 -0.04 1.46 1.42 1ityA7 LYS 431 HD2 -0.04 0.00 0.07 -0.04 1.69 1.69 1ityA7 LYS 431 HD3 -0.03 -0.05 0.04 -0.04 1.68 1.59 1ityA7 LYS 431 HE2 -0.04 -0.01 0.03 -0.04 2.99 2.93 1ityA7 LYS 431 HE3 -0.04 0.07 0.01 -0.04 2.99 3.00 1ityA7 LEU 432 H -0.14 0.67 -0.02 -0.55 8.37 8.34 1ityA7 LEU 432 HA -0.06 0.08 0.68 -0.75 4.35 4.29 1ityA7 LEU 432 HB2 -0.07 0.13 -0.23 -0.04 1.64 1.43 1ityA7 LEU 432 HB3 -0.09 -0.02 0.04 -0.04 1.64 1.53 1ityA7 LEU 432 HG -0.05 -0.04 0.04 -0.04 1.64 1.55 1ityA7 LEU 432 HD13 -0.03 -0.02 -0.00 -0.04 0.93 0.84 1ityA7 LEU 432 HD23 -0.04 -0.00 -0.03 -0.04 0.89 0.78 1ityA7 ILE 433 H -0.12 0.19 -0.24 -0.55 8.25 7.53 1ityA7 ILE 433 HA -0.17 0.08 0.43 -0.75 4.18 3.77 1ityA7 ILE 433 HB -0.10 -0.00 -0.01 -0.04 1.89 1.74 1ityA7 ILE 433 HG12 -0.53 -0.03 -0.22 -0.04 1.49 0.67 1ityA7 ILE 433 HG13 -0.26 0.02 -0.13 -0.04 1.21 0.80 1ityA7 ILE 433 HG23 -0.05 0.01 -0.10 -0.04 0.93 0.75 1ityA7 ILE 433 HD13 -0.32 0.02 -0.04 -0.04 0.88 0.50 1ityA7 SER 434 H -0.04 0.07 -0.27 -0.55 8.46 7.67 1ityA7 SER 434 HA -0.00 0.07 0.21 -0.75 4.49 4.02 1ityA7 SER 434 HB2 0.02 -0.03 0.12 -0.04 3.95 4.01 1ityA7 SER 434 HB3 0.03 0.16 0.17 -0.04 3.93 4.25 1ityA7 SER 435 H -0.02 0.19 -0.09 -0.55 8.46 7.98 1ityA7 SER 435 HA -0.01 0.16 0.72 -0.75 4.49 4.60 1ityA7 SER 435 HB2 -0.03 -0.01 0.24 -0.04 3.95 4.11 1ityA7 SER 435 HB3 -0.02 0.07 0.17 -0.04 3.93 4.11 1ityA7 ASP 436 H -0.00 0.25 -0.22 -0.55 8.40 7.88 1ityA7 ASP 436 HA 0.00 0.02 0.32 -0.75 4.63 4.22 1ityA7 ASP 436 HB2 0.00 0.01 0.02 -0.04 2.71 2.71 1ityA7 ASP 436 HB3 0.00 0.03 0.07 -0.04 2.70 2.76 1ityA7 SER 437 H 0.00 0.23 0.22 -0.55 8.46 8.37 1ityA7 SER 437 HA -0.00 0.10 0.49 -0.75 4.49 4.32 1ityA7 SER 437 HB2 -0.00 -0.01 -0.05 -0.04 3.95 3.84 1ityA7 SER 437 HB3 -0.00 -0.08 0.09 -0.04 3.93 3.90 1ityA7 GLU 438 H -0.00 0.20 0.03 -0.55 8.60 8.29 1ityA7 GLU 438 HA -0.00 0.02 0.38 -0.75 4.29 3.94 1ityA7 GLU 438 HB2 0.00 0.01 0.06 -0.04 2.09 2.12 1ityA7 GLU 438 HB3 0.00 0.05 0.40 -0.04 1.99 2.41 1ityA7 GLU 438 HG2 0.00 0.01 -0.12 -0.04 2.34 2.18 1ityA7 GLU 438 HG3 -0.00 -0.03 0.03 -0.04 2.34 2.30 1ityA7 ASP 439 H 0.00 0.41 -0.18 -0.55 8.40 8.08 1ityA7 ASP 439 HA -0.00 0.15 0.30 -0.75 4.63 4.33 1ityA7 ASP 439 HB2 -0.00 0.12 -0.18 -0.04 2.71 2.60 1ityA7 ASP 439 HB3 -0.00 -0.01 -0.05 -0.04 2.70 2.60