============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TRP 6 1.040 5.091 -22.613 6.116 -99.200 -91.000 TRP6 6 1.020 4.616 -24.752 5.146 -99.200 -91.000 TRP 8 1.040 16.505 -21.896 2.119 -99.200 -91.000 TRP6 8 1.020 16.900 -22.857 4.284 -99.200 -91.000 TYR 21 0.840 3.864 -36.970 -5.239 -99.200 -91.000 TRP 26 1.040 -3.128 -30.357 0.638 -99.200 -91.000 TRP6 26 1.020 -1.736 -28.988 -0.745 -99.200 -91.000 HIS 32 0.900 4.975 -39.801 -1.166 -99.200 -91.000 TYR 33 0.840 8.756 -35.017 -1.716 -99.200 -91.000 PHE 35 1.000 6.234 -30.538 3.778 -99.200 -91.000 TRP 47 1.040 -1.061 -24.949 -3.772 -99.200 -91.000 TRP6 47 1.020 0.952 -24.846 -5.068 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iv6A16 ARG 378 H -0.00 0.07 0.07 -0.55 8.46 8.05 1iv6A16 ARG 378 HA -0.00 -0.09 0.21 -0.75 4.34 3.70 1iv6A16 ARG 378 HB2 -0.00 0.03 0.06 -0.04 1.90 1.95 1iv6A16 ARG 378 HB3 -0.00 0.00 0.08 -0.04 1.80 1.83 1iv6A16 ARG 378 HG2 0.00 0.02 -0.03 -0.04 1.67 1.62 1iv6A16 ARG 378 HG3 0.00 -0.07 -0.14 -0.04 1.67 1.41 1iv6A16 ARG 378 HD2 0.00 -0.01 -0.02 -0.04 3.22 3.16 1iv6A16 ARG 378 HD3 0.00 -0.01 0.02 -0.04 3.22 3.19 1iv6A16 LYS 379 H -0.01 0.13 0.01 -0.55 8.42 8.00 1iv6A16 LYS 379 HA -0.01 0.22 0.64 -0.75 4.32 4.41 1iv6A16 LYS 379 HB2 -0.02 -0.02 0.16 -0.04 1.87 1.95 1iv6A16 LYS 379 HB3 -0.03 0.04 0.12 -0.04 1.79 1.88 1iv6A16 LYS 379 HG2 -0.01 -0.06 0.00 -0.04 1.46 1.35 1iv6A16 LYS 379 HG3 -0.01 0.02 0.02 -0.04 1.46 1.44 1iv6A16 LYS 379 HD2 -0.01 0.02 -0.04 -0.04 1.69 1.62 1iv6A16 LYS 379 HD3 -0.01 0.07 -0.31 -0.04 1.68 1.40 1iv6A16 LYS 379 HE2 -0.01 -0.03 -0.06 -0.04 2.99 2.85 1iv6A16 LYS 379 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 1iv6A16 ARG 380 H -0.01 0.28 -0.60 -0.55 8.46 7.58 1iv6A16 ARG 380 HA 0.00 -0.02 0.34 -0.75 4.34 3.91 1iv6A16 ARG 380 HB2 0.00 -0.03 0.02 -0.04 1.90 1.86 1iv6A16 ARG 380 HB3 -0.00 0.05 0.11 -0.04 1.80 1.92 1iv6A16 ARG 380 HG2 0.00 0.01 -0.04 -0.04 1.67 1.61 1iv6A16 ARG 380 HG3 0.01 0.00 -0.23 -0.04 1.67 1.40 1iv6A16 ARG 380 HD2 0.02 0.00 -0.08 -0.04 3.22 3.13 1iv6A16 ARG 380 HD3 0.03 -0.00 -0.04 -0.04 3.22 3.16 1iv6A16 GLN 381 H -0.01 0.18 0.26 -0.55 8.47 8.36 1iv6A16 GLN 381 HA -0.02 0.08 0.77 -0.75 4.36 4.44 1iv6A16 GLN 381 HB2 -0.06 -0.00 0.04 -0.04 2.15 2.08 1iv6A16 GLN 381 HB3 -0.05 0.07 -0.25 -0.04 2.02 1.75 1iv6A16 GLN 381 HG2 -0.11 0.01 0.16 -0.04 2.40 2.42 1iv6A16 GLN 381 HG3 -0.19 -0.01 -0.10 -0.04 2.39 2.05 1iv6A16 GLN 381 HE21 -0.06 0.49 0.07 -0.04 6.97 7.43 1iv6A16 GLN 381 HE22 -0.06 -0.06 -0.01 -0.04 7.69 7.52 1iv6A16 ALA 382 H -0.01 0.12 0.11 -0.55 8.40 8.08 1iv6A16 ALA 382 HA 0.14 0.06 0.48 -0.75 4.34 4.26 1iv6A16 ALA 382 HB3 0.02 0.02 0.08 -0.04 1.41 1.49 1iv6A16 TRP 383 H 0.37 0.12 0.17 -0.55 7.97 8.09 1iv6A16 TRP 383 HA -0.00 0.06 0.68 -0.75 4.62 4.60 1iv6A16 TRP 383 HB2 -0.02 0.02 0.12 -0.04 3.23 3.31 1iv6A16 TRP 383 HB3 0.01 -0.00 0.05 -0.04 3.23 3.25 1iv6A16 TRP 383 HD1 -0.04 -0.02 0.05 -0.04 7.22 7.17 1iv6A16 TRP 383 HE1 -0.06 0.02 0.01 -0.04 10.20 10.13 1iv6A16 TRP 383 HE3 -0.04 -0.05 -0.10 -0.04 7.59 7.36 1iv6A16 TRP 383 HZ2 -0.14 -0.06 -0.22 -0.04 7.44 6.98 1iv6A16 TRP 383 HZ3 -0.52 0.08 -0.10 -0.04 7.13 6.55 1iv6A16 TRP 383 HH2 -0.38 -0.04 -0.14 -0.04 7.19 6.59 1iv6A16 LEU 384 H 0.14 0.08 0.20 -0.55 8.37 8.24 1iv6A16 LEU 384 HA -0.18 0.21 0.71 -0.75 4.35 4.35 1iv6A16 LEU 384 HB2 0.23 -0.08 0.07 -0.04 1.64 1.81 1iv6A16 LEU 384 HB3 -0.01 -0.02 0.11 -0.04 1.64 1.68 1iv6A16 LEU 384 HG -0.15 0.09 -0.17 -0.04 1.64 1.37 1iv6A16 LEU 384 HD13 -0.02 0.01 0.02 -0.04 0.93 0.90 1iv6A16 LEU 384 HD23 -0.06 0.02 0.00 -0.04 0.89 0.81 1iv6A16 TRP 385 H -0.21 0.23 0.14 -0.55 7.97 7.58 1iv6A16 TRP 385 HA 0.10 0.09 0.39 -0.75 4.62 4.44 1iv6A16 TRP 385 HB2 0.06 0.07 0.00 -0.04 3.23 3.32 1iv6A16 TRP 385 HB3 0.06 0.09 0.11 -0.04 3.23 3.45 1iv6A16 TRP 385 HD1 0.03 0.05 0.04 -0.04 7.22 7.30 1iv6A16 TRP 385 HE1 0.03 0.06 0.03 -0.04 10.20 10.28 1iv6A16 TRP 385 HE3 0.06 -0.26 0.04 -0.04 7.59 7.39 1iv6A16 TRP 385 HZ2 0.02 0.06 0.03 -0.04 7.44 7.50 1iv6A16 TRP 385 HZ3 0.03 0.03 0.03 -0.04 7.13 7.18 1iv6A16 TRP 385 HH2 0.02 0.06 0.02 -0.04 7.19 7.25 1iv6A16 GLU 386 H 0.67 0.15 -0.03 -0.55 8.60 8.85 1iv6A16 GLU 386 HA 0.11 0.06 0.31 -0.75 4.29 4.02 1iv6A16 GLU 386 HB2 0.23 -0.04 0.02 -0.04 2.09 2.27 1iv6A16 GLU 386 HB3 0.07 0.11 0.02 -0.04 1.99 2.15 1iv6A16 GLU 386 HG2 -0.31 -0.07 0.08 -0.04 2.34 2.00 1iv6A16 GLU 386 HG3 -0.16 0.09 0.03 -0.04 2.34 2.26 1iv6A16 GLU 387 H 0.36 0.03 -0.43 -0.55 8.60 8.02 1iv6A16 GLU 387 HA 0.58 0.12 0.43 -0.75 4.29 4.67 1iv6A16 GLU 387 HB2 0.36 0.03 0.19 -0.04 2.09 2.63 1iv6A16 GLU 387 HB3 0.23 0.01 0.05 -0.04 1.99 2.24 1iv6A16 GLU 387 HG2 0.29 0.04 0.07 -0.04 2.34 2.70 1iv6A16 GLU 387 HG3 0.20 -0.02 0.05 -0.04 2.34 2.53 1iv6A16 ASP 388 H 0.40 0.50 0.07 -0.55 8.40 8.83 1iv6A16 ASP 388 HA 0.24 -0.01 0.40 -0.75 4.63 4.50 1iv6A16 ASP 388 HB2 0.23 0.02 0.14 -0.04 2.71 3.06 1iv6A16 ASP 388 HB3 0.14 0.01 -0.03 -0.04 2.70 2.79 1iv6A16 LYS 389 H 0.25 0.67 0.03 -0.55 8.42 8.81 1iv6A16 LYS 389 HA 0.13 0.02 0.32 -0.75 4.32 4.03 1iv6A16 LYS 389 HB2 0.18 -0.07 -0.06 -0.04 1.87 1.88 1iv6A16 LYS 389 HB3 0.14 0.00 -0.11 -0.04 1.79 1.78 1iv6A16 LYS 389 HG2 0.03 0.04 -0.21 -0.04 1.46 1.27 1iv6A16 LYS 389 HG3 0.06 0.00 -0.03 -0.04 1.46 1.46 1iv6A16 LYS 389 HD2 -0.01 0.03 -0.06 -0.04 1.69 1.62 1iv6A16 LYS 389 HD3 0.03 -0.07 -0.10 -0.04 1.68 1.49 1iv6A16 LYS 389 HE2 -0.01 -0.01 -0.07 -0.04 2.99 2.86 1iv6A16 LYS 389 HE3 -0.05 0.05 -0.07 -0.04 2.99 2.88 1iv6A16 ASN 390 H 0.17 0.53 -0.19 -0.55 8.53 8.48 1iv6A16 ASN 390 HA -0.11 0.01 0.41 -0.75 4.76 4.32 1iv6A16 ASN 390 HB2 0.01 0.01 0.15 -0.04 2.88 3.01 1iv6A16 ASN 390 HB3 0.21 0.07 0.11 -0.04 2.79 3.13 1iv6A16 ASN 390 HD21 -0.06 0.02 -0.06 -0.04 7.03 6.89 1iv6A16 ASN 390 HD22 -0.13 0.01 -0.02 -0.04 7.74 7.56 1iv6A16 LEU 391 H 0.37 0.62 -0.11 -0.55 8.37 8.70 1iv6A16 LEU 391 HA 0.48 -0.01 0.39 -0.75 4.35 4.45 1iv6A16 LEU 391 HB2 0.24 0.01 0.12 -0.04 1.64 1.97 1iv6A16 LEU 391 HB3 0.24 0.13 0.25 -0.04 1.64 2.21 1iv6A16 LEU 391 HG 0.19 0.01 -0.27 -0.04 1.64 1.53 1iv6A16 LEU 391 HD13 0.35 -0.03 -0.03 -0.04 0.93 1.18 1iv6A16 LEU 391 HD23 -0.09 -0.02 -0.03 -0.04 0.89 0.72 1iv6A16 ARG 392 H 0.19 0.78 -0.04 -0.55 8.46 8.83 1iv6A16 ARG 392 HA 0.16 -0.04 0.35 -0.75 4.34 4.06 1iv6A16 ARG 392 HB2 0.14 0.16 0.13 -0.04 1.90 2.29 1iv6A16 ARG 392 HB3 0.20 -0.02 -0.01 -0.04 1.80 1.93 1iv6A16 ARG 392 HG2 0.43 -0.04 -0.01 -0.04 1.67 2.00 1iv6A16 ARG 392 HG3 0.27 0.01 0.04 -0.04 1.67 1.95 1iv6A16 ARG 392 HD2 0.14 -0.07 -0.12 -0.04 3.22 3.12 1iv6A16 ARG 392 HD3 0.15 -0.02 -0.35 -0.04 3.22 2.97 1iv6A16 SER 393 H 0.04 0.49 -0.22 -0.55 8.46 8.22 1iv6A16 SER 393 HA -0.03 0.02 0.41 -0.75 4.49 4.13 1iv6A16 SER 393 HB2 -0.08 -0.04 0.07 -0.04 3.95 3.85 1iv6A16 SER 393 HB3 -0.05 0.08 0.13 -0.04 3.93 4.04 1iv6A16 GLY 394 H 0.03 0.63 -0.13 -0.55 8.43 8.41 1iv6A16 GLY 394 HA2 0.04 -0.01 0.37 -0.51 4.01 3.90 1iv6A16 GLY 394 HA3 0.26 0.04 0.33 -0.51 4.01 4.13 1iv6A16 VAL 395 H -0.11 0.64 -0.11 -0.55 8.24 8.11 1iv6A16 VAL 395 HA -0.34 0.04 0.24 -0.75 4.13 3.32 1iv6A16 VAL 395 HB -0.67 0.14 0.08 -0.04 2.12 1.63 1iv6A16 VAL 395 HG13 -0.82 -0.03 -0.18 -0.04 0.97 -0.10 1iv6A16 VAL 395 HG23 -0.81 0.00 -0.08 -0.04 0.95 0.02 1iv6A16 ARG 396 H -0.11 0.55 -0.14 -0.55 8.46 8.20 1iv6A16 ARG 396 HA -0.05 0.01 0.44 -0.75 4.34 3.98 1iv6A16 ARG 396 HB2 -0.04 0.08 0.14 -0.04 1.90 2.04 1iv6A16 ARG 396 HB3 -0.03 -0.03 0.04 -0.04 1.80 1.74 1iv6A16 ARG 396 HG2 0.06 -0.03 0.01 -0.04 1.67 1.67 1iv6A16 ARG 396 HG3 0.07 0.08 0.03 -0.04 1.67 1.81 1iv6A16 ARG 396 HD2 0.04 -0.02 -0.05 -0.04 3.22 3.15 1iv6A16 ARG 396 HD3 0.03 -0.00 -0.01 -0.04 3.22 3.19 1iv6A16 LYS 397 H -0.24 0.44 -0.27 -0.55 8.42 7.80 1iv6A16 LYS 397 HA -0.21 0.02 0.49 -0.75 4.32 3.87 1iv6A16 LYS 397 HB2 -0.91 0.05 0.18 -0.04 1.87 1.15 1iv6A16 LYS 397 HB3 -0.85 -0.06 -0.03 -0.04 1.79 0.80 1iv6A16 LYS 397 HG2 -0.19 -0.06 -0.01 -0.04 1.46 1.17 1iv6A16 LYS 397 HG3 -0.18 0.07 -0.00 -0.04 1.46 1.30 1iv6A16 LYS 397 HD2 -0.13 -0.01 -0.34 -0.04 1.69 1.17 1iv6A16 LYS 397 HD3 -0.13 -0.04 -0.07 -0.04 1.68 1.40 1iv6A16 LYS 397 HE2 -0.03 -0.02 -0.05 -0.04 2.99 2.84 1iv6A16 LYS 397 HE3 -0.08 -0.00 -0.07 -0.04 2.99 2.80 1iv6A16 TYR 398 H -0.40 0.60 0.10 -0.55 8.29 8.05 1iv6A16 TYR 398 HA -0.06 0.11 0.75 -0.75 4.56 4.61 1iv6A16 TYR 398 HB2 -0.12 0.05 0.01 -0.04 3.06 2.95 1iv6A16 TYR 398 HB3 -0.08 -0.07 0.10 -0.04 2.98 2.89 1iv6A16 TYR 398 HD2 -0.03 0.03 -0.09 -0.04 7.15 7.02 1iv6A16 TYR 398 HE2 -0.07 -0.02 -0.05 -0.04 6.85 6.67 1iv6A16 GLY 399 H -0.13 0.37 -0.01 -0.55 8.43 8.11 1iv6A16 GLY 399 HA2 -0.12 0.06 0.37 -0.51 4.01 3.81 1iv6A16 GLY 399 HA3 -0.09 0.11 0.59 -0.51 4.01 4.11 1iv6A16 GLU 400 H -0.16 0.11 0.12 -0.55 8.60 8.12 1iv6A16 GLU 400 HA -0.99 -0.00 0.49 -0.75 4.29 3.04 1iv6A16 GLU 400 HB2 0.04 -0.09 0.11 -0.04 2.09 2.11 1iv6A16 GLU 400 HB3 -0.28 0.03 0.08 -0.04 1.99 1.78 1iv6A16 GLU 400 HG2 0.07 0.03 0.08 -0.04 2.34 2.49 1iv6A16 GLU 400 HG3 0.10 0.02 -0.07 -0.04 2.34 2.34 1iv6A16 GLY 401 H -1.33 0.03 0.15 -0.55 8.43 6.73 1iv6A16 GLY 401 HA2 -0.31 -0.08 0.35 -0.51 4.01 3.46 1iv6A16 GLY 401 HA3 -0.16 0.18 0.52 -0.51 4.01 4.04 1iv6A16 ASN 402 H -1.39 -0.00 -0.03 -0.55 8.53 6.56 1iv6A16 ASN 402 HA -0.23 0.10 0.55 -0.75 4.76 4.43 1iv6A16 ASN 402 HB2 -0.30 0.22 -0.11 -0.04 2.88 2.66 1iv6A16 ASN 402 HB3 -0.15 -0.14 0.13 -0.04 2.79 2.59 1iv6A16 ASN 402 HD21 -0.29 0.17 -0.91 -0.04 7.03 5.96 1iv6A16 ASN 402 HD22 -0.13 0.01 -0.24 -0.04 7.74 7.34 1iv6A16 TRP 403 H -0.62 0.16 0.05 -0.55 7.97 7.01 1iv6A16 TRP 403 HA 0.09 0.15 0.39 -0.75 4.62 4.49 1iv6A16 TRP 403 HB2 0.05 -0.02 0.09 -0.04 3.23 3.32 1iv6A16 TRP 403 HB3 0.08 0.04 0.12 -0.04 3.23 3.43 1iv6A16 TRP 403 HD1 0.03 0.05 0.06 -0.04 7.22 7.32 1iv6A16 TRP 403 HE1 0.03 0.12 0.09 -0.04 10.20 10.40 1iv6A16 TRP 403 HE3 0.00 0.04 -0.07 -0.04 7.59 7.52 1iv6A16 TRP 403 HZ2 0.02 0.11 0.07 -0.04 7.44 7.60 1iv6A16 TRP 403 HZ3 -0.37 0.09 -0.09 -0.04 7.13 6.71 1iv6A16 TRP 403 HH2 -1.16 0.09 -0.01 -0.04 7.19 6.06 1iv6A16 SER 404 H 0.10 0.08 -0.25 -0.55 8.46 7.83 1iv6A16 SER 404 HA 0.09 0.08 0.38 -0.75 4.49 4.28 1iv6A16 SER 404 HB2 -0.01 0.11 -0.02 -0.04 3.95 3.99 1iv6A16 SER 404 HB3 0.05 0.00 0.06 -0.04 3.93 4.00 1iv6A16 LYS 405 H -0.07 0.06 -0.17 -0.55 8.42 7.68 1iv6A16 LYS 405 HA -0.33 0.07 0.36 -0.75 4.32 3.66 1iv6A16 LYS 405 HB2 -0.15 0.10 0.15 -0.04 1.87 1.92 1iv6A16 LYS 405 HB3 -0.27 0.06 0.01 -0.04 1.79 1.55 1iv6A16 LYS 405 HG2 -0.16 0.04 0.03 -0.04 1.46 1.33 1iv6A16 LYS 405 HG3 -0.13 -0.13 0.05 -0.04 1.46 1.21 1iv6A16 LYS 405 HD2 -0.11 0.01 0.03 -0.04 1.69 1.59 1iv6A16 LYS 405 HD3 -0.13 -0.03 0.07 -0.04 1.68 1.55 1iv6A16 LYS 405 HE2 -0.31 0.02 0.02 -0.04 2.99 2.68 1iv6A16 LYS 405 HE3 -0.21 -0.01 0.02 -0.04 2.99 2.74 1iv6A16 ILE 406 H 0.04 0.60 -0.10 -0.55 8.25 8.24 1iv6A16 ILE 406 HA 0.29 0.03 0.34 -0.75 4.18 4.08 1iv6A16 ILE 406 HB 0.33 -0.07 0.09 -0.04 1.89 2.19 1iv6A16 ILE 406 HG12 0.42 -0.03 -0.05 -0.04 1.49 1.80 1iv6A16 ILE 406 HG13 0.21 0.10 -0.01 -0.04 1.21 1.47 1iv6A16 ILE 406 HG23 0.63 0.01 -0.10 -0.04 0.93 1.42 1iv6A16 ILE 406 HD13 -0.10 -0.01 -0.28 -0.04 0.88 0.45 1iv6A16 LEU 407 H 0.23 0.55 -0.21 -0.55 8.37 8.39 1iv6A16 LEU 407 HA 0.12 0.25 0.40 -0.75 4.35 4.36 1iv6A16 LEU 407 HB2 0.32 -0.05 0.09 -0.04 1.64 1.95 1iv6A16 LEU 407 HB3 0.45 -0.07 0.07 -0.04 1.64 2.04 1iv6A16 LEU 407 HG 0.12 0.20 0.16 -0.04 1.64 2.08 1iv6A16 LEU 407 HD13 0.06 -0.00 -0.20 -0.04 0.93 0.75 1iv6A16 LEU 407 HD23 0.18 -0.04 -0.08 -0.04 0.89 0.91 1iv6A16 LEU 408 H -0.10 0.43 -0.27 -0.55 8.37 7.89 1iv6A16 LEU 408 HA -0.11 0.01 0.44 -0.75 4.35 3.93 1iv6A16 LEU 408 HB2 -0.43 0.08 0.17 -0.04 1.64 1.42 1iv6A16 LEU 408 HB3 -0.27 -0.04 -0.01 -0.04 1.64 1.28 1iv6A16 LEU 408 HG -0.08 0.04 0.01 -0.04 1.64 1.57 1iv6A16 LEU 408 HD13 -0.14 -0.05 -0.13 -0.04 0.93 0.57 1iv6A16 LEU 408 HD23 -0.07 -0.01 -0.01 -0.04 0.89 0.75 1iv6A16 HIS 409 H -0.41 0.58 -0.04 -0.55 8.41 7.99 1iv6A16 HIS 409 HA -0.22 0.02 0.45 -0.75 4.63 4.12 1iv6A16 HIS 409 HB2 -0.69 0.02 0.11 -0.04 3.26 2.65 1iv6A16 HIS 409 HB3 -0.72 -0.04 -0.01 -0.04 3.20 2.39 1iv6A16 HIS 409 HD2 -0.18 0.00 -0.02 -0.04 6.97 6.72 1iv6A16 HIS 409 HE1 -0.49 -0.04 -0.03 -0.04 7.75 7.15 1iv6A16 TYR 410 H -0.14 0.61 -0.05 -0.55 8.29 8.16 1iv6A16 TYR 410 HA -0.14 0.07 0.69 -0.75 4.56 4.43 1iv6A16 TYR 410 HB2 -0.13 0.08 0.14 -0.04 3.06 3.11 1iv6A16 TYR 410 HB3 -0.21 -0.08 -0.02 -0.04 2.98 2.63 1iv6A16 TYR 410 HD2 0.10 0.02 -0.06 -0.04 7.15 7.17 1iv6A16 TYR 410 HE2 0.04 -0.01 -0.05 -0.04 6.85 6.78 1iv6A16 LYS 411 H -0.09 0.21 -0.06 -0.55 8.42 7.92 1iv6A16 LYS 411 HA -0.17 0.13 0.51 -0.75 4.32 4.04 1iv6A16 LYS 411 HB2 -0.05 -0.07 0.16 -0.04 1.87 1.86 1iv6A16 LYS 411 HB3 -0.04 0.00 0.05 -0.04 1.79 1.76 1iv6A16 LYS 411 HG2 -0.05 0.07 0.06 -0.04 1.46 1.50 1iv6A16 LYS 411 HG3 -0.07 0.13 -0.08 -0.04 1.46 1.41 1iv6A16 LYS 411 HD2 -0.02 -0.06 0.05 -0.04 1.69 1.61 1iv6A16 LYS 411 HD3 -0.02 -0.07 0.03 -0.04 1.68 1.58 1iv6A16 LYS 411 HE2 -0.04 -0.03 0.07 -0.04 2.99 2.94 1iv6A16 LYS 411 HE3 -0.04 0.17 0.09 -0.04 2.99 3.16 1iv6A16 PHE 412 H -0.05 0.12 0.22 -0.55 8.34 8.08 1iv6A16 PHE 412 HA 0.03 0.10 0.54 -0.75 4.62 4.54 1iv6A16 PHE 412 HB2 -0.04 -0.03 0.10 -0.04 3.15 3.14 1iv6A16 PHE 412 HB3 -0.15 -0.20 0.16 -0.04 3.06 2.83 1iv6A16 PHE 412 HD2 0.13 -0.07 0.04 -0.04 7.28 7.34 1iv6A16 PHE 412 HE2 0.26 -0.02 -0.05 -0.04 7.38 7.53 1iv6A16 PHE 412 HZ 0.32 -0.06 -0.09 -0.04 7.32 7.45 1iv6A16 ASN 413 H 0.04 0.03 0.12 -0.55 8.53 8.17 1iv6A16 ASN 413 HA 0.01 0.20 0.50 -0.75 4.76 4.72 1iv6A16 ASN 413 HB2 -0.02 -0.03 0.12 -0.04 2.88 2.91 1iv6A16 ASN 413 HB3 -0.13 -0.07 0.14 -0.04 2.79 2.68 1iv6A16 ASN 413 HD21 -0.08 -0.01 -0.03 -0.04 7.03 6.88 1iv6A16 ASN 413 HD22 -0.03 0.03 -0.03 -0.04 7.74 7.67 1iv6A16 ASN 414 H -0.16 0.03 -0.04 -0.55 8.53 7.82 1iv6A16 ASN 414 HA -0.02 0.20 0.53 -0.75 4.76 4.71 1iv6A16 ASN 414 HB2 -0.10 -0.00 0.10 -0.04 2.88 2.83 1iv6A16 ASN 414 HB3 -0.05 -0.02 0.17 -0.04 2.79 2.85 1iv6A16 ASN 414 HD21 -0.07 -0.07 -0.18 -0.04 7.03 6.67 1iv6A16 ASN 414 HD22 -0.03 0.05 -0.13 -0.04 7.74 7.58 1iv6A16 ARG 415 H -0.00 0.22 -0.10 -0.55 8.46 8.02 1iv6A16 ARG 415 HA -0.07 0.10 0.88 -0.75 4.34 4.50 1iv6A16 ARG 415 HB2 -0.10 0.06 0.06 -0.04 1.90 1.88 1iv6A16 ARG 415 HB3 -0.11 0.00 -0.01 -0.04 1.80 1.64 1iv6A16 ARG 415 HG2 -0.41 -0.23 -0.03 -0.04 1.67 0.96 1iv6A16 ARG 415 HG3 -1.47 0.05 -0.02 -0.04 1.67 0.20 1iv6A16 ARG 415 HD2 -1.04 0.05 -0.07 -0.04 3.22 2.11 1iv6A16 ARG 415 HD3 -0.47 0.15 -0.48 -0.04 3.22 2.38 1iv6A16 THR 416 H 0.04 0.07 0.18 -0.55 8.28 8.02 1iv6A16 THR 416 HA 0.09 0.28 0.63 -0.75 4.39 4.63 1iv6A16 THR 416 HB 0.05 -0.01 0.15 -0.04 4.32 4.46 1iv6A16 THR 416 HG23 0.03 0.08 -0.05 -0.04 1.22 1.24 1iv6A16 SER 417 H 0.09 0.26 0.12 -0.55 8.46 8.38 1iv6A16 SER 417 HA 0.17 0.09 0.36 -0.75 4.49 4.35 1iv6A16 SER 417 HB2 0.10 0.04 0.09 -0.04 3.95 4.14 1iv6A16 SER 417 HB3 0.21 0.01 0.02 -0.04 3.93 4.14 1iv6A16 VAL 418 H 0.02 0.07 -0.23 -0.55 8.24 7.55 1iv6A16 VAL 418 HA -0.08 0.13 0.43 -0.75 4.13 3.86 1iv6A16 VAL 418 HB 0.01 -0.07 0.09 -0.04 2.12 2.11 1iv6A16 VAL 418 HG13 -0.01 0.04 -0.08 -0.04 0.97 0.87 1iv6A16 VAL 418 HG23 0.01 0.02 0.03 -0.04 0.95 0.97 1iv6A16 MET 419 H 0.02 0.00 -0.12 -0.55 8.47 7.83 1iv6A16 MET 419 HA 0.08 0.09 0.36 -0.75 4.52 4.29 1iv6A16 MET 419 HB2 0.08 -0.25 0.25 -0.04 2.15 2.19 1iv6A16 MET 419 HB3 0.26 0.06 0.06 -0.04 2.03 2.36 1iv6A16 MET 419 HG2 0.08 0.12 0.11 -0.04 2.63 2.90 1iv6A16 MET 419 HG3 0.35 0.02 0.08 -0.04 2.56 2.98 1iv6A16 MET 419 HE3 0.02 0.01 0.07 -0.04 2.10 2.16 1iv6A16 LEU 420 H -0.01 0.58 -0.29 -0.55 8.37 8.11 1iv6A16 LEU 420 HA -0.10 0.03 0.39 -0.75 4.35 3.92 1iv6A16 LEU 420 HB2 -0.15 0.03 0.14 -0.04 1.64 1.63 1iv6A16 LEU 420 HB3 -0.09 -0.02 -0.01 -0.04 1.64 1.48 1iv6A16 LEU 420 HG 0.12 -0.07 -0.11 -0.04 1.64 1.54 1iv6A16 LEU 420 HD13 0.35 -0.01 -0.24 -0.04 0.93 1.00 1iv6A16 LEU 420 HD23 -0.29 0.00 -0.03 -0.04 0.89 0.53 1iv6A16 LYS 421 H -0.77 0.63 0.04 -0.55 8.42 7.76 1iv6A16 LYS 421 HA -1.42 -0.01 0.44 -0.75 4.32 2.58 1iv6A16 LYS 421 HB2 -0.27 -0.01 0.11 -0.04 1.87 1.66 1iv6A16 LYS 421 HB3 -1.18 -0.06 0.17 -0.04 1.79 0.68 1iv6A16 LYS 421 HG2 -0.23 -0.03 0.08 -0.04 1.46 1.23 1iv6A16 LYS 421 HG3 -0.25 0.17 0.16 -0.04 1.46 1.50 1iv6A16 LYS 421 HD2 -0.00 -0.01 -0.02 -0.04 1.69 1.62 1iv6A16 LYS 421 HD3 -0.03 -0.03 -0.01 -0.04 1.68 1.57 1iv6A16 LYS 421 HE2 -0.10 0.01 -0.43 -0.04 2.99 2.42 1iv6A16 LYS 421 HE3 -0.02 0.02 -0.08 -0.04 2.99 2.87 1iv6A16 ASP 422 H -0.26 0.55 -0.27 -0.55 8.40 7.87 1iv6A16 ASP 422 HA -0.13 0.04 0.48 -0.75 4.63 4.26 1iv6A16 ASP 422 HB2 -0.08 0.09 0.14 -0.04 2.71 2.81 1iv6A16 ASP 422 HB3 -0.09 -0.02 0.00 -0.04 2.70 2.55 1iv6A16 ARG 423 H -0.32 0.61 0.00 -0.55 8.46 8.20 1iv6A16 ARG 423 HA -0.45 0.01 0.42 -0.75 4.34 3.57 1iv6A16 ARG 423 HB2 -1.15 0.14 0.19 -0.04 1.90 1.03 1iv6A16 ARG 423 HB3 -0.88 0.03 0.11 -0.04 1.80 1.02 1iv6A16 ARG 423 HG2 -1.80 -0.01 0.06 -0.04 1.67 -0.12 1iv6A16 ARG 423 HG3 -2.75 -0.04 0.00 -0.04 1.67 -1.16 1iv6A16 ARG 423 HD2 -0.49 0.02 -0.13 -0.04 3.22 2.58 1iv6A16 ARG 423 HD3 -0.50 -0.02 0.09 -0.04 3.22 2.75 1iv6A16 TRP 424 H -0.19 0.58 -0.11 -0.55 7.97 7.70 1iv6A16 TRP 424 HA -0.15 0.00 0.37 -0.75 4.62 4.09 1iv6A16 TRP 424 HB2 -0.15 0.00 0.08 -0.04 3.23 3.12 1iv6A16 TRP 424 HB3 -0.29 0.08 0.13 -0.04 3.23 3.11 1iv6A16 TRP 424 HD1 0.29 0.01 -0.08 -0.04 7.22 7.40 1iv6A16 TRP 424 HE1 0.17 0.03 -0.02 -0.04 10.20 10.33 1iv6A16 TRP 424 HE3 0.04 -0.02 -0.04 -0.04 7.59 7.52 1iv6A16 TRP 424 HZ2 0.07 0.06 -0.03 -0.04 7.44 7.49 1iv6A16 TRP 424 HZ3 0.05 -0.00 -0.02 -0.04 7.13 7.11 1iv6A16 TRP 424 HH2 0.04 0.07 -0.03 -0.04 7.19 7.23 1iv6A16 ARG 425 H -0.06 0.55 -0.20 -0.55 8.46 8.20 1iv6A16 ARG 425 HA -0.11 -0.01 0.38 -0.75 4.34 3.84 1iv6A16 ARG 425 HB2 -0.02 0.04 0.14 -0.04 1.90 2.02 1iv6A16 ARG 425 HB3 -0.09 0.07 0.23 -0.04 1.80 1.96 1iv6A16 ARG 425 HG2 -0.07 0.01 -0.16 -0.04 1.67 1.41 1iv6A16 ARG 425 HG3 -0.04 -0.02 0.02 -0.04 1.67 1.59 1iv6A16 ARG 425 HD2 -0.02 -0.00 -0.02 -0.04 3.22 3.14 1iv6A16 ARG 425 HD3 -0.00 -0.02 -0.01 -0.04 3.22 3.14 1iv6A16 THR 426 H -0.16 0.66 -0.07 -0.55 8.28 8.15 1iv6A16 THR 426 HA -0.13 -0.01 0.39 -0.75 4.39 3.89 1iv6A16 THR 426 HB -0.20 0.13 0.21 -0.04 4.32 4.41 1iv6A16 THR 426 HG23 -0.12 -0.02 -0.03 -0.04 1.22 1.01 1iv6A16 MET 427 H -0.24 0.57 -0.10 -0.55 8.47 8.15 1iv6A16 MET 427 HA -0.20 -0.02 0.36 -0.75 4.52 3.90 1iv6A16 MET 427 HB2 -0.26 0.14 0.18 -0.04 2.15 2.17 1iv6A16 MET 427 HB3 -0.59 0.02 0.07 -0.04 2.03 1.49 1iv6A16 MET 427 HG2 -0.15 -0.03 0.03 -0.04 2.63 2.44 1iv6A16 MET 427 HG3 -0.10 -0.03 -0.03 -0.04 2.56 2.35 1iv6A16 MET 427 HE3 -0.04 0.00 -0.05 -0.04 2.10 1.98 1iv6A16 LYS 428 H -0.50 0.66 -0.09 -0.55 8.42 7.94 1iv6A16 LYS 428 HA -0.30 -0.18 0.56 -0.75 4.32 3.64 1iv6A16 LYS 428 HB2 -0.29 -0.03 0.14 -0.04 1.87 1.65 1iv6A16 LYS 428 HB3 -0.78 -0.02 0.08 -0.04 1.79 1.03 1iv6A16 LYS 428 HG2 -0.38 0.22 0.09 -0.04 1.46 1.35 1iv6A16 LYS 428 HG3 -0.18 -0.01 -0.11 -0.04 1.46 1.12 1iv6A16 LYS 428 HD2 -0.09 -0.01 -0.01 -0.04 1.69 1.54 1iv6A16 LYS 428 HD3 -0.72 -0.02 -0.06 -0.04 1.68 0.84 1iv6A16 LYS 428 HE2 0.31 -0.08 -0.08 -0.04 2.99 3.11 1iv6A16 LYS 428 HE3 -0.01 0.03 -0.04 -0.04 2.99 2.93 1iv6A16 LYS 429 H -0.18 0.50 -0.36 -0.55 8.42 7.82 1iv6A16 LYS 429 HA -0.09 0.02 0.44 -0.75 4.32 3.94 1iv6A16 LYS 429 HB2 -0.10 0.07 0.19 -0.04 1.87 1.99 1iv6A16 LYS 429 HB3 -0.07 -0.05 0.01 -0.04 1.79 1.63 1iv6A16 LYS 429 HG2 -0.07 -0.06 0.04 -0.04 1.46 1.32 1iv6A16 LYS 429 HG3 -0.11 0.19 0.14 -0.04 1.46 1.63 1iv6A16 LYS 429 HD2 -0.06 -0.04 0.01 -0.04 1.69 1.57 1iv6A16 LYS 429 HD3 -0.07 -0.07 -0.00 -0.04 1.68 1.50 1iv6A16 LYS 429 HE2 -0.09 0.10 0.13 -0.04 2.99 3.09 1iv6A16 LYS 429 HE3 -0.07 -0.01 0.04 -0.04 2.99 2.91 1iv6A16 LEU 430 H -0.11 0.25 -0.15 -0.55 8.37 7.81 1iv6A16 LEU 430 HA -0.06 0.13 0.50 -0.75 4.35 4.16 1iv6A16 LEU 430 HB2 -0.08 0.03 0.06 -0.04 1.64 1.61 1iv6A16 LEU 430 HB3 -0.06 0.01 0.14 -0.04 1.64 1.69 1iv6A16 LEU 430 HG -0.06 -0.00 -0.08 -0.04 1.64 1.46 1iv6A16 LEU 430 HD13 -0.08 0.02 0.04 -0.04 0.93 0.87 1iv6A16 LEU 430 HD23 -0.05 -0.00 0.01 -0.04 0.89 0.81 1iv6A16 LYS 431 H -0.11 0.51 -0.86 -0.55 8.42 7.41 1iv6A16 LYS 431 HA -0.10 0.06 0.25 -0.75 4.32 3.78 1iv6A16 LYS 431 HB2 -0.05 0.10 -0.00 -0.04 1.87 1.89 1iv6A16 LYS 431 HB3 -0.05 -0.04 0.09 -0.04 1.79 1.75 1iv6A16 LYS 431 HG2 -0.05 0.04 -0.25 -0.04 1.46 1.15 1iv6A16 LYS 431 HG3 -0.03 -0.05 -0.06 -0.04 1.46 1.28 1iv6A16 LYS 431 HD2 -0.04 -0.07 0.02 -0.04 1.69 1.56 1iv6A16 LYS 431 HD3 -0.07 0.21 0.08 -0.04 1.68 1.86 1iv6A16 LYS 431 HE2 -0.03 -0.05 0.03 -0.04 2.99 2.90 1iv6A16 LYS 431 HE3 -0.04 0.14 0.06 -0.04 2.99 3.10 1iv6A16 LEU 432 H -0.14 0.15 -0.25 -0.55 8.37 7.58 1iv6A16 LEU 432 HA -0.07 0.13 0.34 -0.75 4.35 4.00 1iv6A16 LEU 432 HB2 -0.10 0.02 0.03 -0.04 1.64 1.55 1iv6A16 LEU 432 HB3 -0.16 0.08 0.02 -0.04 1.64 1.54 1iv6A16 LEU 432 HG -0.07 -0.04 -0.05 -0.04 1.64 1.44 1iv6A16 LEU 432 HD13 -0.04 -0.00 0.07 -0.04 0.93 0.92 1iv6A16 LEU 432 HD23 -0.07 -0.01 0.01 -0.04 0.89 0.79 1iv6A16 ILE 433 H -0.18 0.05 -0.37 -0.55 8.25 7.19 1iv6A16 ILE 433 HA -0.04 0.11 0.48 -0.75 4.18 3.98 1iv6A16 ILE 433 HB -0.16 0.01 0.10 -0.04 1.89 1.80 1iv6A16 ILE 433 HG12 -0.54 -0.06 -0.13 -0.04 1.49 0.72 1iv6A16 ILE 433 HG13 -1.26 -0.00 -0.03 -0.04 1.21 -0.13 1iv6A16 ILE 433 HG23 0.21 0.01 0.00 -0.04 0.93 1.11 1iv6A16 ILE 433 HD13 -0.23 0.01 -0.16 -0.04 0.88 0.46 1iv6A16 SER 434 H -0.02 0.48 -0.31 -0.55 8.46 8.06 1iv6A16 SER 434 HA 0.01 0.09 0.31 -0.75 4.49 4.14 1iv6A16 SER 434 HB2 -0.02 0.25 -0.11 -0.04 3.95 4.02 1iv6A16 SER 434 HB3 -0.01 -0.06 0.03 -0.04 3.93 3.86