============================================================================= 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 -41.274 -3.705 2.845 -99.200 -91.000 TRP 11 1.040 -21.409 5.906 -1.403 -99.200 -91.000 TRP6 11 1.020 -19.367 5.991 -2.654 -99.200 -91.000 TRP 13 1.040 -20.391 -5.530 -3.791 -99.200 -91.000 TRP6 13 1.020 -18.850 -6.133 -5.530 -99.200 -91.000 TYR 26 0.840 -7.567 5.458 -12.037 -99.200 -91.000 TRP 31 1.040 -12.743 13.896 -5.207 -99.200 -91.000 TRP6 31 1.020 -11.940 11.925 -4.099 -99.200 -91.000 HIS 37 0.900 -9.241 6.622 -15.222 -99.200 -91.000 TYR 38 0.840 -11.305 1.683 -11.273 -99.200 -91.000 PHE 40 1.000 -17.095 5.279 -8.399 -99.200 -91.000 TRP 52 1.040 -10.267 8.980 0.126 -99.200 -91.000 TRP6 52 1.020 -9.760 6.637 0.220 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ityA4 GLU 373 H -0.02 0.04 0.03 -0.55 8.60 8.10 1ityA4 GLU 373 HA 0.00 -0.12 0.18 -0.75 4.29 3.60 1ityA4 GLU 373 HB2 0.04 -0.01 0.04 -0.04 2.09 2.11 1ityA4 GLU 373 HB3 0.03 0.02 0.01 -0.04 1.99 2.00 1ityA4 GLU 373 HG2 0.06 0.01 -0.04 -0.04 2.34 2.33 1ityA4 GLU 373 HG3 0.07 0.07 -0.18 -0.04 2.34 2.26 1ityA4 LYS 374 H 0.05 0.07 -0.03 -0.55 8.42 7.95 1ityA4 LYS 374 HA 0.03 0.07 0.38 -0.75 4.32 4.05 1ityA4 LYS 374 HB2 -0.01 0.13 0.27 -0.04 1.87 2.23 1ityA4 LYS 374 HB3 -0.05 -0.16 -0.13 -0.04 1.79 1.41 1ityA4 LYS 374 HG2 -0.02 -0.04 -0.10 -0.04 1.46 1.26 1ityA4 LYS 374 HG3 0.01 0.07 -0.09 -0.04 1.46 1.41 1ityA4 LYS 374 HD2 0.00 -0.03 0.02 -0.04 1.69 1.64 1ityA4 LYS 374 HD3 -0.01 -0.08 -0.01 -0.04 1.68 1.54 1ityA4 LYS 374 HE2 0.00 -0.07 -0.01 -0.04 2.99 2.87 1ityA4 LYS 374 HE3 -0.01 -0.10 -0.09 -0.04 2.99 2.76 1ityA4 HIS 375 H -0.17 0.05 0.07 -0.55 8.41 7.82 1ityA4 HIS 375 HA 0.01 -0.01 0.28 -0.75 4.63 4.15 1ityA4 HIS 375 HB2 0.01 0.19 -0.10 -0.04 3.26 3.32 1ityA4 HIS 375 HB3 0.01 -0.12 0.18 -0.04 3.20 3.22 1ityA4 HIS 375 HD2 0.01 -0.01 0.04 -0.04 6.97 6.97 1ityA4 HIS 375 HE1 0.01 0.03 -0.01 -0.04 7.75 7.74 1ityA4 ARG 376 H 0.15 0.02 0.09 -0.55 8.46 8.17 1ityA4 ARG 376 HA 0.05 -0.09 0.41 -0.75 4.34 3.96 1ityA4 ARG 376 HB2 0.04 0.23 0.08 -0.04 1.90 2.21 1ityA4 ARG 376 HB3 0.03 -0.02 0.02 -0.04 1.80 1.80 1ityA4 ARG 376 HG2 0.04 -0.05 0.02 -0.04 1.67 1.64 1ityA4 ARG 376 HG3 0.07 0.01 -0.22 -0.04 1.67 1.48 1ityA4 ARG 376 HD2 0.02 -0.01 -0.02 -0.04 3.22 3.17 1ityA4 ARG 376 HD3 0.03 0.07 -0.05 -0.04 3.22 3.23 1ityA4 ALA 377 H 0.03 0.07 0.10 -0.55 8.40 8.06 1ityA4 ALA 377 HA 0.02 0.01 0.27 -0.75 4.34 3.88 1ityA4 ALA 377 HB3 0.02 0.06 0.03 -0.04 1.41 1.47 1ityA4 ARG 378 H 0.03 -0.00 -0.16 -0.55 8.46 7.78 1ityA4 ARG 378 HA 0.01 0.15 0.51 -0.75 4.34 4.25 1ityA4 ARG 378 HB2 0.01 -0.09 -0.10 -0.04 1.90 1.68 1ityA4 ARG 378 HB3 0.02 -0.03 0.04 -0.04 1.80 1.79 1ityA4 ARG 378 HG2 -0.04 0.03 -0.04 -0.04 1.67 1.58 1ityA4 ARG 378 HG3 -0.04 -0.05 -0.04 -0.04 1.67 1.50 1ityA4 ARG 378 HD2 0.01 -0.03 -0.27 -0.04 3.22 2.89 1ityA4 ARG 378 HD3 0.00 0.05 -0.14 -0.04 3.22 3.09 1ityA4 LYS 379 H 0.01 0.20 0.12 -0.55 8.42 8.19 1ityA4 LYS 379 HA 0.02 -0.00 0.28 -0.75 4.32 3.87 1ityA4 LYS 379 HB2 0.02 0.05 0.10 -0.04 1.87 2.00 1ityA4 LYS 379 HB3 0.02 -0.03 0.06 -0.04 1.79 1.80 1ityA4 LYS 379 HG2 0.03 -0.01 -0.03 -0.04 1.46 1.40 1ityA4 LYS 379 HG3 0.03 0.00 -0.05 -0.04 1.46 1.40 1ityA4 LYS 379 HD2 0.04 -0.10 -0.53 -0.04 1.69 1.07 1ityA4 LYS 379 HD3 0.04 0.07 -0.52 -0.04 1.68 1.23 1ityA4 LYS 379 HE2 0.04 -0.05 -0.07 -0.04 2.99 2.87 1ityA4 LYS 379 HE3 0.05 -0.07 -0.08 -0.04 2.99 2.85 1ityA4 ARG 380 H 0.03 0.10 0.12 -0.55 8.46 8.15 1ityA4 ARG 380 HA 0.03 0.00 0.40 -0.75 4.34 4.02 1ityA4 ARG 380 HB2 0.04 0.01 0.16 -0.04 1.90 2.06 1ityA4 ARG 380 HB3 0.04 -0.03 0.02 -0.04 1.80 1.79 1ityA4 ARG 380 HG2 0.03 0.00 0.05 -0.04 1.67 1.72 1ityA4 ARG 380 HG3 0.03 0.02 0.09 -0.04 1.67 1.76 1ityA4 ARG 380 HD2 0.02 0.01 0.03 -0.04 3.22 3.24 1ityA4 ARG 380 HD3 0.03 -0.01 0.02 -0.04 3.22 3.21 1ityA4 GLN 381 H 0.04 0.15 0.26 -0.55 8.47 8.37 1ityA4 GLN 381 HA 0.06 0.05 0.27 -0.75 4.36 3.98 1ityA4 GLN 381 HB2 0.03 0.05 0.15 -0.04 2.15 2.33 1ityA4 GLN 381 HB3 0.03 -0.12 0.16 -0.04 2.02 2.05 1ityA4 GLN 381 HG2 0.03 0.15 -0.20 -0.04 2.40 2.34 1ityA4 GLN 381 HG3 0.04 -0.02 -0.03 -0.04 2.39 2.34 1ityA4 GLN 381 HE21 -0.01 0.04 -0.02 -0.04 6.97 6.94 1ityA4 GLN 381 HE22 -0.00 -0.02 -0.00 -0.04 7.69 7.63 1ityA4 ALA 382 H 0.06 -0.01 -0.07 -0.55 8.40 7.83 1ityA4 ALA 382 HA 0.11 -0.02 0.26 -0.75 4.34 3.93 1ityA4 ALA 382 HB3 0.17 0.06 -0.01 -0.04 1.41 1.58 1ityA4 TRP 383 H 0.43 0.10 0.18 -0.55 7.97 8.13 1ityA4 TRP 383 HA 0.02 -0.04 0.47 -0.75 4.62 4.33 1ityA4 TRP 383 HB2 0.04 0.04 0.15 -0.04 3.23 3.42 1ityA4 TRP 383 HB3 0.05 0.02 -0.04 -0.04 3.23 3.22 1ityA4 TRP 383 HD1 0.01 -0.03 0.01 -0.04 7.22 7.16 1ityA4 TRP 383 HE1 -0.01 -0.02 -0.05 -0.04 10.20 10.07 1ityA4 TRP 383 HE3 0.11 -0.02 -0.13 -0.04 7.59 7.51 1ityA4 TRP 383 HZ2 -0.07 -0.07 -0.32 -0.04 7.44 6.95 1ityA4 TRP 383 HZ3 0.30 0.10 -0.36 -0.04 7.13 7.13 1ityA4 TRP 383 HH2 -0.01 0.01 -0.10 -0.04 7.19 7.05 1ityA4 LEU 384 H -0.04 0.03 0.20 -0.55 8.37 8.02 1ityA4 LEU 384 HA 0.11 0.26 0.67 -0.75 4.35 4.64 1ityA4 LEU 384 HB2 -0.21 -0.06 0.14 -0.04 1.64 1.47 1ityA4 LEU 384 HB3 -0.32 -0.13 0.11 -0.04 1.64 1.25 1ityA4 LEU 384 HG 0.03 0.05 0.03 -0.04 1.64 1.71 1ityA4 LEU 384 HD13 -0.02 0.04 -0.17 -0.04 0.93 0.74 1ityA4 LEU 384 HD23 -0.11 0.00 0.02 -0.04 0.89 0.76 1ityA4 TRP 385 H 0.25 0.24 0.16 -0.55 7.97 8.07 1ityA4 TRP 385 HA 0.09 0.12 0.36 -0.75 4.62 4.44 1ityA4 TRP 385 HB2 0.03 0.07 0.05 -0.04 3.23 3.34 1ityA4 TRP 385 HB3 0.04 0.09 0.14 -0.04 3.23 3.45 1ityA4 TRP 385 HD1 0.02 0.05 0.10 -0.04 7.22 7.35 1ityA4 TRP 385 HE1 -0.01 0.05 0.03 -0.04 10.20 10.24 1ityA4 TRP 385 HE3 -0.00 -0.01 -0.28 -0.04 7.59 7.25 1ityA4 TRP 385 HZ2 -0.02 0.03 0.00 -0.04 7.44 7.42 1ityA4 TRP 385 HZ3 -0.04 0.04 -0.04 -0.04 7.13 7.05 1ityA4 TRP 385 HH2 -0.03 0.04 -0.01 -0.04 7.19 7.15 1ityA4 GLU 386 H -1.38 0.08 -0.16 -0.55 8.60 6.60 1ityA4 GLU 386 HA -0.65 0.11 0.38 -0.75 4.29 3.38 1ityA4 GLU 386 HB2 -1.73 0.04 0.08 -0.04 2.09 0.44 1ityA4 GLU 386 HB3 -0.76 -0.06 0.04 -0.04 1.99 1.17 1ityA4 GLU 386 HG2 -0.49 0.07 -0.20 -0.04 2.34 1.67 1ityA4 GLU 386 HG3 -0.56 0.03 0.03 -0.04 2.34 1.80 1ityA4 GLU 387 H -0.30 0.03 -0.24 -0.55 8.60 7.54 1ityA4 GLU 387 HA -0.35 0.16 0.37 -0.75 4.29 3.71 1ityA4 GLU 387 HB2 0.14 0.12 0.14 -0.04 2.09 2.44 1ityA4 GLU 387 HB3 -0.41 0.03 0.01 -0.04 1.99 1.57 1ityA4 GLU 387 HG2 -0.35 -0.04 0.06 -0.04 2.34 1.97 1ityA4 GLU 387 HG3 -0.31 -0.07 0.09 -0.04 2.34 2.01 1ityA4 ASP 388 H 0.33 0.46 -0.11 -0.55 8.40 8.53 1ityA4 ASP 388 HA 0.47 0.01 0.36 -0.75 4.63 4.72 1ityA4 ASP 388 HB2 0.27 0.06 0.08 -0.04 2.71 3.07 1ityA4 ASP 388 HB3 0.23 0.02 -0.03 -0.04 2.70 2.88 1ityA4 LYS 389 H 0.17 0.62 -0.13 -0.55 8.42 8.53 1ityA4 LYS 389 HA 0.15 0.02 0.41 -0.75 4.32 4.14 1ityA4 LYS 389 HB2 0.25 0.03 0.12 -0.04 1.87 2.23 1ityA4 LYS 389 HB3 0.08 0.06 0.19 -0.04 1.79 2.09 1ityA4 LYS 389 HG2 0.02 -0.00 -0.17 -0.04 1.46 1.28 1ityA4 LYS 389 HG3 0.11 -0.02 0.03 -0.04 1.46 1.54 1ityA4 LYS 389 HD2 0.31 -0.01 -0.02 -0.04 1.69 1.92 1ityA4 LYS 389 HD3 0.28 -0.02 -0.02 -0.04 1.68 1.88 1ityA4 LYS 389 HE2 0.06 0.01 -0.03 -0.04 2.99 2.98 1ityA4 LYS 389 HE3 0.08 0.01 -0.02 -0.04 2.99 3.02 1ityA4 ASN 390 H -0.06 0.68 -0.04 -0.55 8.53 8.57 1ityA4 ASN 390 HA -0.27 0.00 0.45 -0.75 4.76 4.19 1ityA4 ASN 390 HB2 -0.43 0.15 0.14 -0.04 2.88 2.70 1ityA4 ASN 390 HB3 -0.19 -0.03 0.01 -0.04 2.79 2.54 1ityA4 ASN 390 HD21 -0.34 0.41 0.11 -0.04 7.03 7.17 1ityA4 ASN 390 HD22 -0.30 -0.08 0.03 -0.04 7.74 7.36 1ityA4 LEU 391 H 0.33 0.55 -0.23 -0.55 8.37 8.47 1ityA4 LEU 391 HA 0.54 0.01 0.41 -0.75 4.35 4.55 1ityA4 LEU 391 HB2 0.80 0.02 0.05 -0.04 1.64 2.47 1ityA4 LEU 391 HB3 0.46 0.10 0.18 -0.04 1.64 2.34 1ityA4 LEU 391 HG 0.26 -0.00 -0.24 -0.04 1.64 1.63 1ityA4 LEU 391 HD13 0.29 -0.01 -0.03 -0.04 0.93 1.14 1ityA4 LEU 391 HD23 0.18 -0.02 -0.07 -0.04 0.89 0.94 1ityA4 ARG 392 H 0.25 0.69 -0.02 -0.55 8.46 8.82 1ityA4 ARG 392 HA -0.04 -0.02 0.37 -0.75 4.34 3.90 1ityA4 ARG 392 HB2 0.37 0.01 0.11 -0.04 1.90 2.35 1ityA4 ARG 392 HB3 0.18 0.12 0.20 -0.04 1.80 2.26 1ityA4 ARG 392 HG2 0.15 0.01 -0.19 -0.04 1.67 1.59 1ityA4 ARG 392 HG3 0.37 -0.05 0.00 -0.04 1.67 1.95 1ityA4 ARG 392 HD2 0.23 0.00 -0.02 -0.04 3.22 3.39 1ityA4 ARG 392 HD3 0.16 0.00 -0.00 -0.04 3.22 3.33 1ityA4 SER 393 H 0.08 0.62 -0.09 -0.55 8.46 8.52 1ityA4 SER 393 HA 0.00 0.01 0.38 -0.75 4.49 4.12 1ityA4 SER 393 HB2 -0.03 0.04 0.11 -0.04 3.95 4.03 1ityA4 SER 393 HB3 -0.05 0.06 0.12 -0.04 3.93 4.02 1ityA4 GLY 394 H 0.22 0.56 -0.32 -0.55 8.43 8.34 1ityA4 GLY 394 HA2 0.08 -0.04 0.37 -0.51 4.01 3.92 1ityA4 GLY 394 HA3 0.34 0.09 0.33 -0.51 4.01 4.26 1ityA4 VAL 395 H -0.15 0.69 -0.06 -0.55 8.24 8.17 1ityA4 VAL 395 HA -0.28 0.08 0.23 -0.75 4.13 3.40 1ityA4 VAL 395 HB -0.84 0.13 0.10 -0.04 2.12 1.47 1ityA4 VAL 395 HG13 -0.42 -0.03 -0.19 -0.04 0.97 0.29 1ityA4 VAL 395 HG23 -0.96 0.00 -0.05 -0.04 0.95 -0.09 1ityA4 ARG 396 H -0.16 0.52 -0.17 -0.55 8.46 8.10 1ityA4 ARG 396 HA -0.06 -0.02 0.37 -0.75 4.34 3.88 1ityA4 ARG 396 HB2 -0.06 0.11 0.15 -0.04 1.90 2.06 1ityA4 ARG 396 HB3 -0.03 -0.04 0.01 -0.04 1.80 1.69 1ityA4 ARG 396 HG2 0.04 -0.06 0.02 -0.04 1.67 1.63 1ityA4 ARG 396 HG3 0.00 0.07 0.06 -0.04 1.67 1.76 1ityA4 ARG 396 HD2 0.11 -0.05 -0.03 -0.04 3.22 3.20 1ityA4 ARG 396 HD3 0.05 0.00 -0.12 -0.04 3.22 3.11 1ityA4 LYS 397 H -0.25 0.58 -0.11 -0.55 8.42 8.08 1ityA4 LYS 397 HA -0.23 0.02 0.52 -0.75 4.32 3.88 1ityA4 LYS 397 HB2 -1.05 0.02 0.14 -0.04 1.87 0.94 1ityA4 LYS 397 HB3 -0.94 -0.05 -0.05 -0.04 1.79 0.71 1ityA4 LYS 397 HG2 -0.18 0.03 0.03 -0.04 1.46 1.30 1ityA4 LYS 397 HG3 -0.21 -0.07 -0.05 -0.04 1.46 1.08 1ityA4 LYS 397 HD2 -0.17 -0.02 -0.01 -0.04 1.69 1.45 1ityA4 LYS 397 HD3 -0.14 0.02 0.00 -0.04 1.68 1.52 1ityA4 LYS 397 HE2 -0.05 -0.01 -0.02 -0.04 2.99 2.87 1ityA4 LYS 397 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.88 1ityA4 TYR 398 H -0.45 0.59 0.13 -0.55 8.29 8.01 1ityA4 TYR 398 HA -0.10 0.07 0.65 -0.75 4.56 4.43 1ityA4 TYR 398 HB2 -0.08 0.10 0.06 -0.04 3.06 3.10 1ityA4 TYR 398 HB3 -0.04 -0.11 0.07 -0.04 2.98 2.86 1ityA4 TYR 398 HD2 -0.14 0.01 -0.06 -0.04 7.15 6.92 1ityA4 TYR 398 HE2 -0.68 -0.01 -0.04 -0.04 6.85 6.07 1ityA4 GLY 399 H -0.11 0.36 -0.06 -0.55 8.43 8.08 1ityA4 GLY 399 HA2 -0.10 0.06 0.36 -0.51 4.01 3.82 1ityA4 GLY 399 HA3 -0.10 0.11 0.71 -0.51 4.01 4.23 1ityA4 GLU 400 H -0.13 0.13 0.15 -0.55 8.60 8.20 1ityA4 GLU 400 HA -0.45 0.03 0.42 -0.75 4.29 3.54 1ityA4 GLU 400 HB2 -0.05 0.04 0.12 -0.04 2.09 2.15 1ityA4 GLU 400 HB3 -0.04 0.00 -0.03 -0.04 1.99 1.88 1ityA4 GLU 400 HG2 0.02 0.03 0.01 -0.04 2.34 2.37 1ityA4 GLU 400 HG3 0.14 0.05 0.02 -0.04 2.34 2.50 1ityA4 GLY 401 H -0.84 0.15 0.10 -0.55 8.43 7.28 1ityA4 GLY 401 HA2 -0.63 -0.00 0.37 -0.51 4.01 3.24 1ityA4 GLY 401 HA3 -0.34 0.14 0.36 -0.51 4.01 3.66 1ityA4 ASN 402 H -0.66 0.50 -0.97 -0.55 8.53 6.85 1ityA4 ASN 402 HA -0.29 0.03 0.46 -0.75 4.76 4.21 1ityA4 ASN 402 HB2 -0.21 0.18 0.00 -0.04 2.88 2.81 1ityA4 ASN 402 HB3 -0.14 -0.13 0.10 -0.04 2.79 2.58 1ityA4 ASN 402 HD21 -0.15 -0.12 -0.06 -0.04 7.03 6.66 1ityA4 ASN 402 HD22 -0.12 0.03 -0.02 -0.04 7.74 7.59 1ityA4 TRP 403 H -0.57 0.66 -0.07 -0.55 7.97 7.44 1ityA4 TRP 403 HA -0.04 0.10 0.31 -0.75 4.62 4.24 1ityA4 TRP 403 HB2 -0.03 -0.03 0.12 -0.04 3.23 3.25 1ityA4 TRP 403 HB3 -0.04 -0.01 0.04 -0.04 3.23 3.18 1ityA4 TRP 403 HD1 0.01 -0.01 0.09 -0.04 7.22 7.26 1ityA4 TRP 403 HE1 0.04 0.02 0.07 -0.04 10.20 10.29 1ityA4 TRP 403 HE3 -0.05 0.01 -0.17 -0.04 7.59 7.33 1ityA4 TRP 403 HZ2 0.13 0.05 0.04 -0.04 7.44 7.62 1ityA4 TRP 403 HZ3 -0.26 0.07 -0.12 -0.04 7.13 6.78 1ityA4 TRP 403 HH2 -0.36 0.05 -0.03 -0.04 7.19 6.81 1ityA4 SER 404 H 0.07 0.14 -0.06 -0.55 8.46 8.06 1ityA4 SER 404 HA 0.02 0.08 0.39 -0.75 4.49 4.23 1ityA4 SER 404 HB2 0.02 -0.02 0.10 -0.04 3.95 4.01 1ityA4 SER 404 HB3 -0.03 0.02 0.05 -0.04 3.93 3.92 1ityA4 LYS 405 H -0.07 0.03 -0.34 -0.55 8.42 7.48 1ityA4 LYS 405 HA -0.25 0.06 0.35 -0.75 4.32 3.72 1ityA4 LYS 405 HB2 -0.10 -0.08 0.08 -0.04 1.87 1.73 1ityA4 LYS 405 HB3 -0.07 0.19 0.12 -0.04 1.79 1.99 1ityA4 LYS 405 HG2 -0.05 0.02 -0.08 -0.04 1.46 1.31 1ityA4 LYS 405 HG3 -0.10 -0.03 0.03 -0.04 1.46 1.31 1ityA4 LYS 405 HD2 -0.04 -0.07 0.04 -0.04 1.69 1.57 1ityA4 LYS 405 HD3 0.00 0.11 0.03 -0.04 1.68 1.78 1ityA4 LYS 405 HE2 0.09 -0.02 0.05 -0.04 2.99 3.06 1ityA4 LYS 405 HE3 0.03 -0.07 0.03 -0.04 2.99 2.94 1ityA4 ILE 406 H 0.02 0.57 -0.09 -0.55 8.25 8.19 1ityA4 ILE 406 HA 0.23 0.02 0.36 -0.75 4.18 4.03 1ityA4 ILE 406 HB 0.21 0.01 0.09 -0.04 1.89 2.16 1ityA4 ILE 406 HG12 0.31 -0.09 -0.14 -0.04 1.49 1.54 1ityA4 ILE 406 HG13 0.12 0.08 -0.03 -0.04 1.21 1.34 1ityA4 ILE 406 HG23 0.41 -0.01 -0.14 -0.04 0.93 1.15 1ityA4 ILE 406 HD13 -0.06 0.00 -0.29 -0.04 0.88 0.49 1ityA4 LEU 407 H 0.05 0.55 -0.21 -0.55 8.37 8.21 1ityA4 LEU 407 HA 0.13 -0.01 0.31 -0.75 4.35 4.03 1ityA4 LEU 407 HB2 -0.07 -0.04 0.08 -0.04 1.64 1.57 1ityA4 LEU 407 HB3 -0.01 0.06 0.15 -0.04 1.64 1.81 1ityA4 LEU 407 HG 0.01 0.05 -0.17 -0.04 1.64 1.49 1ityA4 LEU 407 HD13 -0.00 -0.00 0.05 -0.04 0.93 0.93 1ityA4 LEU 407 HD23 -0.02 -0.03 -0.03 -0.04 0.89 0.77 1ityA4 LEU 408 H -0.10 0.46 -0.22 -0.55 8.37 7.97 1ityA4 LEU 408 HA -0.06 -0.01 0.48 -0.75 4.35 4.01 1ityA4 LEU 408 HB2 -0.37 0.11 0.17 -0.04 1.64 1.52 1ityA4 LEU 408 HB3 -0.24 -0.06 0.01 -0.04 1.64 1.31 1ityA4 LEU 408 HG -0.09 0.04 0.04 -0.04 1.64 1.59 1ityA4 LEU 408 HD13 -0.14 -0.04 -0.08 -0.04 0.93 0.62 1ityA4 LEU 408 HD23 -0.07 -0.02 0.00 -0.04 0.89 0.76 1ityA4 HIS 409 H -0.27 0.46 -0.08 -0.55 8.41 7.97 1ityA4 HIS 409 HA -0.21 -0.02 0.44 -0.75 4.63 4.09 1ityA4 HIS 409 HB2 -0.53 0.05 0.16 -0.04 3.26 2.90 1ityA4 HIS 409 HB3 -0.67 -0.07 -0.03 -0.04 3.20 2.39 1ityA4 HIS 409 HD2 -1.23 -0.08 -0.33 -0.04 6.97 5.29 1ityA4 HIS 409 HE1 -0.28 -0.03 -0.02 -0.04 7.75 7.38 1ityA4 TYR 410 H 0.20 0.54 0.02 -0.55 8.29 8.49 1ityA4 TYR 410 HA 0.04 0.10 0.80 -0.75 4.56 4.74 1ityA4 TYR 410 HB2 0.15 0.06 -0.02 -0.04 3.06 3.21 1ityA4 TYR 410 HB3 -0.15 -0.10 0.10 -0.04 2.98 2.78 1ityA4 TYR 410 HD2 0.17 0.09 -0.02 -0.04 7.15 7.35 1ityA4 TYR 410 HE2 0.06 -0.02 -0.11 -0.04 6.85 6.74 1ityA4 LYS 411 H -0.03 0.06 0.12 -0.55 8.42 8.02 1ityA4 LYS 411 HA -0.03 0.12 0.48 -0.75 4.32 4.14 1ityA4 LYS 411 HB2 -0.23 -0.05 0.08 -0.04 1.87 1.62 1ityA4 LYS 411 HB3 -0.16 -0.04 -0.05 -0.04 1.79 1.50 1ityA4 LYS 411 HG2 -0.04 0.05 0.01 -0.04 1.46 1.44 1ityA4 LYS 411 HG3 -0.02 0.03 0.06 -0.04 1.46 1.49 1ityA4 LYS 411 HD2 -0.04 0.04 0.01 -0.04 1.69 1.66 1ityA4 LYS 411 HD3 -0.10 -0.03 0.01 -0.04 1.68 1.52 1ityA4 LYS 411 HE2 -0.07 0.02 -0.02 -0.04 2.99 2.88 1ityA4 LYS 411 HE3 -0.06 0.01 -0.01 -0.04 2.99 2.89 1ityA4 PHE 412 H 0.02 0.29 0.16 -0.55 8.34 8.26 1ityA4 PHE 412 HA -0.19 0.00 0.56 -0.75 4.62 4.24 1ityA4 PHE 412 HB2 -0.05 0.11 0.04 -0.04 3.15 3.20 1ityA4 PHE 412 HB3 -0.17 -0.12 -0.08 -0.04 3.06 2.65 1ityA4 PHE 412 HD2 -0.16 0.09 -0.15 -0.04 7.28 7.02 1ityA4 PHE 412 HE2 0.23 0.06 -0.19 -0.04 7.38 7.44 1ityA4 PHE 412 HZ 0.27 -0.03 -0.31 -0.04 7.32 7.21 1ityA4 ASN 413 H -0.14 0.14 -0.01 -0.55 8.53 7.98 1ityA4 ASN 413 HA -0.07 0.13 0.50 -0.75 4.76 4.57 1ityA4 ASN 413 HB2 -0.11 0.06 0.14 -0.04 2.88 2.94 1ityA4 ASN 413 HB3 -0.13 -0.00 0.07 -0.04 2.79 2.69 1ityA4 ASN 413 HD21 -0.15 0.04 0.04 -0.04 7.03 6.93 1ityA4 ASN 413 HD22 -0.22 -0.06 0.06 -0.04 7.74 7.48 1ityA4 ASN 414 H -0.02 0.56 -0.11 -0.55 8.53 8.42 1ityA4 ASN 414 HA -0.03 0.03 0.27 -0.75 4.76 4.28 1ityA4 ASN 414 HB2 -0.03 0.01 -0.04 -0.04 2.88 2.77 1ityA4 ASN 414 HB3 -0.05 0.15 0.09 -0.04 2.79 2.94 1ityA4 ASN 414 HD21 -0.03 0.03 0.00 -0.04 7.03 7.00 1ityA4 ASN 414 HD22 -0.02 -0.03 -0.02 -0.04 7.74 7.64 1ityA4 ARG 415 H -0.07 0.25 -0.09 -0.55 8.46 7.99 1ityA4 ARG 415 HA -0.08 0.11 0.74 -0.75 4.34 4.36 1ityA4 ARG 415 HB2 -0.33 0.04 0.02 -0.04 1.90 1.60 1ityA4 ARG 415 HB3 -0.11 -0.01 -0.07 -0.04 1.80 1.57 1ityA4 ARG 415 HG2 -0.29 -0.12 -0.53 -0.04 1.67 0.69 1ityA4 ARG 415 HG3 -0.80 0.00 -0.14 -0.04 1.67 0.69 1ityA4 ARG 415 HD2 -1.72 -0.05 -0.11 -0.04 3.22 1.29 1ityA4 ARG 415 HD3 -0.26 -0.04 -0.04 -0.04 3.22 2.84 1ityA4 THR 416 H -0.02 0.16 0.04 -0.55 8.28 7.91 1ityA4 THR 416 HA -0.02 0.19 0.41 -0.75 4.39 4.21 1ityA4 THR 416 HB -0.01 -0.02 0.14 -0.04 4.32 4.39 1ityA4 THR 416 HG23 -0.01 0.07 0.01 -0.04 1.22 1.25 1ityA4 SER 417 H -0.00 0.22 0.15 -0.55 8.46 8.28 1ityA4 SER 417 HA 0.03 0.11 0.37 -0.75 4.49 4.24 1ityA4 SER 417 HB2 0.08 0.07 0.13 -0.04 3.95 4.18 1ityA4 SER 417 HB3 0.04 -0.01 0.13 -0.04 3.93 4.06 1ityA4 VAL 418 H -0.03 0.08 -0.15 -0.55 8.24 7.59 1ityA4 VAL 418 HA -0.08 0.12 0.40 -0.75 4.13 3.81 1ityA4 VAL 418 HB -0.02 -0.05 0.05 -0.04 2.12 2.06 1ityA4 VAL 418 HG13 -0.02 0.03 -0.08 -0.04 0.97 0.86 1ityA4 VAL 418 HG23 -0.00 0.02 0.04 -0.04 0.95 0.96 1ityA4 MET 419 H -0.03 -0.01 -0.29 -0.55 8.47 7.60 1ityA4 MET 419 HA 0.02 0.09 0.35 -0.75 4.52 4.22 1ityA4 MET 419 HB2 0.06 -0.03 0.10 -0.04 2.15 2.24 1ityA4 MET 419 HB3 0.09 0.01 0.05 -0.04 2.03 2.14 1ityA4 MET 419 HG2 0.24 0.06 0.02 -0.04 2.63 2.92 1ityA4 MET 419 HG3 0.67 0.02 -0.14 -0.04 2.56 3.08 1ityA4 MET 419 HE3 0.08 0.00 -0.00 -0.04 2.10 2.14 1ityA4 LEU 420 H -0.09 0.67 -0.23 -0.55 8.37 8.17 1ityA4 LEU 420 HA 0.07 0.02 0.31 -0.75 4.35 4.00 1ityA4 LEU 420 HB2 -0.33 0.04 0.10 -0.04 1.64 1.41 1ityA4 LEU 420 HB3 -0.28 -0.01 -0.06 -0.04 1.64 1.25 1ityA4 LEU 420 HG -0.13 -0.05 -0.17 -0.04 1.64 1.25 1ityA4 LEU 420 HD13 -0.09 -0.00 -0.19 -0.04 0.93 0.61 1ityA4 LEU 420 HD23 -0.50 -0.00 -0.08 -0.04 0.89 0.27 1ityA4 LYS 421 H -0.76 0.56 -0.15 -0.55 8.42 7.52 1ityA4 LYS 421 HA -1.59 -0.01 0.38 -0.75 4.32 2.35 1ityA4 LYS 421 HB2 -0.87 0.04 0.15 -0.04 1.87 1.15 1ityA4 LYS 421 HB3 -0.32 0.05 0.21 -0.04 1.79 1.69 1ityA4 LYS 421 HG2 -0.04 0.01 -0.20 -0.04 1.46 1.19 1ityA4 LYS 421 HG3 0.26 -0.04 0.03 -0.04 1.46 1.67 1ityA4 LYS 421 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 1ityA4 LYS 421 HD3 0.13 0.02 -0.02 -0.04 1.68 1.77 1ityA4 LYS 421 HE2 0.47 0.00 0.03 -0.04 2.99 3.45 1ityA4 LYS 421 HE3 0.12 -0.01 -0.04 -0.04 2.99 3.03 1ityA4 ASP 422 H -0.24 0.68 -0.00 -0.55 8.40 8.30 1ityA4 ASP 422 HA -0.11 0.02 0.39 -0.75 4.63 4.18 1ityA4 ASP 422 HB2 -0.09 0.01 0.11 -0.04 2.71 2.70 1ityA4 ASP 422 HB3 -0.10 0.02 0.06 -0.04 2.70 2.65 1ityA4 ARG 423 H -0.26 0.58 -0.25 -0.55 8.46 7.98 1ityA4 ARG 423 HA -0.40 0.01 0.42 -0.75 4.34 3.62 1ityA4 ARG 423 HB2 -0.82 0.00 0.09 -0.04 1.90 1.13 1ityA4 ARG 423 HB3 -0.61 0.10 0.15 -0.04 1.80 1.40 1ityA4 ARG 423 HG2 -3.01 -0.05 -0.07 -0.04 1.67 -1.50 1ityA4 ARG 423 HG3 -0.74 0.00 -0.26 -0.04 1.67 0.64 1ityA4 ARG 423 HD2 -0.63 -0.01 0.06 -0.04 3.22 2.59 1ityA4 ARG 423 HD3 -1.53 -0.02 0.01 -0.04 3.22 1.64 1ityA4 TRP 424 H -0.15 0.61 -0.07 -0.55 7.97 7.81 1ityA4 TRP 424 HA -0.12 -0.00 0.37 -0.75 4.62 4.12 1ityA4 TRP 424 HB2 -0.07 0.01 0.08 -0.04 3.23 3.21 1ityA4 TRP 424 HB3 -0.19 0.09 0.15 -0.04 3.23 3.24 1ityA4 TRP 424 HD1 0.37 -0.01 -0.10 -0.04 7.22 7.44 1ityA4 TRP 424 HE1 0.16 0.01 -0.06 -0.04 10.20 10.26 1ityA4 TRP 424 HE3 0.06 -0.02 -0.07 -0.04 7.59 7.52 1ityA4 TRP 424 HZ2 0.08 0.02 -0.05 -0.04 7.44 7.44 1ityA4 TRP 424 HZ3 0.08 -0.01 -0.04 -0.04 7.13 7.13 1ityA4 TRP 424 HH2 0.07 0.03 -0.02 -0.04 7.19 7.22 1ityA4 ARG 425 H -0.02 0.64 -0.10 -0.55 8.46 8.43 1ityA4 ARG 425 HA -0.11 0.01 0.29 -0.75 4.34 3.77 1ityA4 ARG 425 HB2 0.01 0.02 0.07 -0.04 1.90 1.96 1ityA4 ARG 425 HB3 -0.09 0.09 0.18 -0.04 1.80 1.94 1ityA4 ARG 425 HG2 -0.07 0.02 -0.22 -0.04 1.67 1.37 1ityA4 ARG 425 HG3 -0.01 -0.02 -0.02 -0.04 1.67 1.58 1ityA4 ARG 425 HD2 -0.02 -0.05 -0.04 -0.04 3.22 3.07 1ityA4 ARG 425 HD3 -0.06 0.02 -0.01 -0.04 3.22 3.14 1ityA4 THR 426 H -0.17 0.60 -0.22 -0.55 8.28 7.94 1ityA4 THR 426 HA -0.14 0.00 0.42 -0.75 4.39 3.93 1ityA4 THR 426 HB -0.20 0.11 0.19 -0.04 4.32 4.38 1ityA4 THR 426 HG23 -0.12 -0.03 -0.03 -0.04 1.22 1.00 1ityA4 MET 427 H -0.27 0.63 -0.05 -0.55 8.47 8.24 1ityA4 MET 427 HA -0.20 -0.04 0.40 -0.75 4.52 3.92 1ityA4 MET 427 HB2 -0.20 0.04 0.11 -0.04 2.15 2.06 1ityA4 MET 427 HB3 -0.49 0.09 0.15 -0.04 2.03 1.74 1ityA4 MET 427 HG2 -0.25 -0.03 -0.16 -0.04 2.63 2.14 1ityA4 MET 427 HG3 -0.11 -0.03 0.00 -0.04 2.56 2.38 1ityA4 MET 427 HE3 0.09 -0.00 -0.05 -0.04 2.10 2.10 1ityA4 LYS 428 H -0.63 0.76 -0.15 -0.55 8.42 7.84 1ityA4 LYS 428 HA -0.38 0.01 0.56 -0.75 4.32 3.77 1ityA4 LYS 428 HB2 -0.37 -0.02 0.09 -0.04 1.87 1.52 1ityA4 LYS 428 HB3 -1.25 -0.07 -0.01 -0.04 1.79 0.43 1ityA4 LYS 428 HG2 -0.88 0.05 -0.18 -0.04 1.46 0.41 1ityA4 LYS 428 HG3 -0.31 0.15 -0.16 -0.04 1.46 1.10 1ityA4 LYS 428 HD2 0.05 -0.06 -0.06 -0.04 1.69 1.58 1ityA4 LYS 428 HD3 0.03 -0.06 -0.07 -0.04 1.68 1.55 1ityA4 LYS 428 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.89 1ityA4 LYS 428 HE3 0.07 -0.05 -0.02 -0.04 2.99 2.95 1ityA4 LYS 429 H -0.22 0.38 -0.63 -0.55 8.42 7.40 1ityA4 LYS 429 HA -0.11 0.05 0.52 -0.75 4.32 4.02 1ityA4 LYS 429 HB2 -0.12 0.06 0.21 -0.04 1.87 1.99 1ityA4 LYS 429 HB3 -0.11 -0.04 0.18 -0.04 1.79 1.79 1ityA4 LYS 429 HG2 -0.06 -0.03 -0.08 -0.04 1.46 1.24 1ityA4 LYS 429 HG3 -0.06 -0.01 0.09 -0.04 1.46 1.43 1ityA4 LYS 429 HD2 -0.05 -0.04 0.01 -0.04 1.69 1.57 1ityA4 LYS 429 HD3 -0.07 -0.02 0.02 -0.04 1.68 1.58 1ityA4 LYS 429 HE2 -0.08 0.08 0.07 -0.04 2.99 3.02 1ityA4 LYS 429 HE3 -0.06 -0.02 0.00 -0.04 2.99 2.87 1ityA4 LEU 430 H -0.13 0.08 -0.10 -0.55 8.37 7.68 1ityA4 LEU 430 HA -0.07 0.16 0.33 -0.75 4.35 4.01 1ityA4 LEU 430 HB2 -0.05 0.20 0.07 -0.04 1.64 1.82 1ityA4 LEU 430 HB3 -0.06 -0.10 -0.10 -0.04 1.64 1.35 1ityA4 LEU 430 HG -0.04 0.01 -0.26 -0.04 1.64 1.31 1ityA4 LEU 430 HD13 -0.03 0.01 0.05 -0.04 0.93 0.91 1ityA4 LEU 430 HD23 -0.03 -0.02 -0.03 -0.04 0.89 0.77 1ityA4 LYS 431 H -0.09 0.07 0.14 -0.55 8.42 7.99 1ityA4 LYS 431 HA -0.05 0.01 0.37 -0.75 4.32 3.89 1ityA4 LYS 431 HB2 -0.09 -0.01 0.19 -0.04 1.87 1.92 1ityA4 LYS 431 HB3 -0.11 0.16 0.22 -0.04 1.79 2.02 1ityA4 LYS 431 HG2 -0.06 -0.04 -0.00 -0.04 1.46 1.32 1ityA4 LYS 431 HG3 -0.05 0.03 -0.18 -0.04 1.46 1.22 1ityA4 LYS 431 HD2 -0.04 -0.01 0.08 -0.04 1.69 1.68 1ityA4 LYS 431 HD3 -0.04 -0.03 0.02 -0.04 1.68 1.60 1ityA4 LYS 431 HE2 -0.02 -0.02 0.02 -0.04 2.99 2.92 1ityA4 LYS 431 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.90 1ityA4 LEU 432 H -0.10 0.17 -0.06 -0.55 8.37 7.83 1ityA4 LEU 432 HA -0.03 0.14 0.44 -0.75 4.35 4.14 1ityA4 LEU 432 HB2 -0.01 -0.05 0.20 -0.04 1.64 1.75 1ityA4 LEU 432 HB3 -0.02 0.18 0.08 -0.04 1.64 1.84 1ityA4 LEU 432 HG -0.05 -0.06 -0.22 -0.04 1.64 1.27 1ityA4 LEU 432 HD13 -0.01 -0.00 -0.13 -0.04 0.93 0.74 1ityA4 LEU 432 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.81 1ityA4 ILE 433 H -0.09 0.33 -0.00 -0.55 8.25 7.94 1ityA4 ILE 433 HA -0.02 0.09 0.84 -0.75 4.18 4.33 1ityA4 ILE 433 HB -0.20 0.05 0.03 -0.04 1.89 1.73 1ityA4 ILE 433 HG12 -0.26 -0.02 -0.42 -0.04 1.49 0.76 1ityA4 ILE 433 HG13 -0.70 -0.03 -0.29 -0.04 1.21 0.15 1ityA4 ILE 433 HG23 -0.06 -0.00 -0.08 -0.04 0.93 0.75 1ityA4 ILE 433 HD13 -0.03 0.05 -0.13 -0.04 0.88 0.73 1ityA4 SER 434 H 0.02 0.14 0.07 -0.55 8.46 8.14 1ityA4 SER 434 HA 0.02 0.02 0.25 -0.75 4.49 4.02 1ityA4 SER 434 HB2 -0.01 0.18 -0.01 -0.04 3.95 4.07 1ityA4 SER 434 HB3 0.01 -0.02 0.15 -0.04 3.93 4.02 1ityA4 SER 435 H -0.00 0.09 -0.29 -0.55 8.46 7.71 1ityA4 SER 435 HA -0.01 0.12 0.69 -0.75 4.49 4.54 1ityA4 SER 435 HB2 -0.02 0.05 -0.16 -0.04 3.95 3.79 1ityA4 SER 435 HB3 -0.01 -0.03 0.02 -0.04 3.93 3.87 1ityA4 ASP 436 H -0.00 0.27 0.01 -0.55 8.40 8.13 1ityA4 ASP 436 HA 0.00 0.02 0.26 -0.75 4.63 4.17 1ityA4 ASP 436 HB2 -0.00 -0.05 0.11 -0.04 2.71 2.73 1ityA4 ASP 436 HB3 0.00 -0.00 0.01 -0.04 2.70 2.67 1ityA4 SER 437 H -0.00 0.06 -0.16 -0.55 8.46 7.81 1ityA4 SER 437 HA -0.00 0.10 0.66 -0.75 4.49 4.50 1ityA4 SER 437 HB2 -0.00 0.02 -0.08 -0.04 3.95 3.84 1ityA4 SER 437 HB3 -0.00 0.01 -0.01 -0.04 3.93 3.89 1ityA4 GLU 438 H -0.00 0.14 0.05 -0.55 8.60 8.25 1ityA4 GLU 438 HA -0.00 0.19 0.61 -0.75 4.29 4.33 1ityA4 GLU 438 HB2 0.00 0.06 0.06 -0.04 2.09 2.17 1ityA4 GLU 438 HB3 0.00 -0.04 0.21 -0.04 1.99 2.11 1ityA4 GLU 438 HG2 0.00 -0.03 -0.01 -0.04 2.34 2.26 1ityA4 GLU 438 HG3 0.00 0.05 0.01 -0.04 2.34 2.36 1ityA4 ASP 439 H -0.00 0.39 -0.15 -0.55 8.40 8.09 1ityA4 ASP 439 HA -0.00 0.16 0.45 -0.75 4.63 4.48 1ityA4 ASP 439 HB2 -0.01 0.06 0.02 -0.04 2.71 2.74 1ityA4 ASP 439 HB3 -0.01 0.01 0.02 -0.04 2.70 2.68