============================================================================= 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 4.805 -22.801 6.314 -99.200 -91.000 TRP6 6 1.020 4.174 -24.835 5.221 -99.200 -91.000 TRP 8 1.040 16.057 -24.071 2.496 -99.200 -91.000 TRP6 8 1.020 17.475 -25.181 0.948 -99.200 -91.000 TYR 21 0.840 3.462 -37.192 -5.538 -99.200 -91.000 TRP 26 1.040 -3.006 -30.611 0.570 -99.200 -91.000 TRP6 26 1.020 -1.592 -29.294 -0.847 -99.200 -91.000 HIS 32 0.900 6.241 -39.332 -1.450 -99.200 -91.000 TYR 33 0.840 9.298 -33.651 -1.435 -99.200 -91.000 PHE 35 1.000 6.030 -30.164 3.592 -99.200 -91.000 TRP 47 1.040 -0.310 -25.038 -3.997 -99.200 -91.000 TRP6 47 1.020 1.850 -24.467 -4.869 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iv6A15 ARG 378 H 0.00 0.14 0.06 -0.55 8.46 8.11 1iv6A15 ARG 378 HA 0.00 -0.11 0.20 -0.75 4.34 3.68 1iv6A15 ARG 378 HB2 0.00 0.01 0.08 -0.04 1.90 1.95 1iv6A15 ARG 378 HB3 0.01 -0.02 -0.06 -0.04 1.80 1.68 1iv6A15 ARG 378 HG2 0.00 0.00 0.03 -0.04 1.67 1.67 1iv6A15 ARG 378 HG3 0.00 0.01 0.01 -0.04 1.67 1.65 1iv6A15 ARG 378 HD2 0.01 -0.00 -0.03 -0.04 3.22 3.15 1iv6A15 ARG 378 HD3 0.01 -0.03 -0.00 -0.04 3.22 3.15 1iv6A15 LYS 379 H 0.01 0.22 0.03 -0.55 8.42 8.12 1iv6A15 LYS 379 HA 0.01 0.06 0.50 -0.75 4.32 4.14 1iv6A15 LYS 379 HB2 0.00 0.02 -0.07 -0.04 1.87 1.79 1iv6A15 LYS 379 HB3 0.00 0.16 -0.06 -0.04 1.79 1.85 1iv6A15 LYS 379 HG2 -0.00 -0.04 -0.17 -0.04 1.46 1.21 1iv6A15 LYS 379 HG3 -0.00 -0.04 -0.04 -0.04 1.46 1.34 1iv6A15 LYS 379 HD2 -0.00 0.01 -0.08 -0.04 1.69 1.57 1iv6A15 LYS 379 HD3 -0.00 0.04 -0.10 -0.04 1.68 1.58 1iv6A15 LYS 379 HE2 -0.00 0.02 -0.05 -0.04 2.99 2.92 1iv6A15 LYS 379 HE3 -0.01 0.00 -0.06 -0.04 2.99 2.89 1iv6A15 ARG 380 H 0.02 0.18 0.07 -0.55 8.46 8.18 1iv6A15 ARG 380 HA 0.03 0.06 0.57 -0.75 4.34 4.24 1iv6A15 ARG 380 HB2 0.03 0.02 0.18 -0.04 1.90 2.09 1iv6A15 ARG 380 HB3 0.05 0.01 -0.02 -0.04 1.80 1.80 1iv6A15 ARG 380 HG2 0.02 -0.06 -0.04 -0.04 1.67 1.55 1iv6A15 ARG 380 HG3 0.03 0.05 0.01 -0.04 1.67 1.71 1iv6A15 ARG 380 HD2 0.04 0.02 -0.03 -0.04 3.22 3.21 1iv6A15 ARG 380 HD3 0.05 -0.00 -0.02 -0.04 3.22 3.21 1iv6A15 GLN 381 H 0.02 0.21 0.16 -0.55 8.47 8.30 1iv6A15 GLN 381 HA 0.00 0.13 0.60 -0.75 4.36 4.34 1iv6A15 GLN 381 HB2 -0.09 -0.05 0.17 -0.04 2.15 2.13 1iv6A15 GLN 381 HB3 -0.10 0.00 0.03 -0.04 2.02 1.91 1iv6A15 GLN 381 HG2 -0.02 0.03 -0.08 -0.04 2.40 2.28 1iv6A15 GLN 381 HG3 -0.02 0.14 -0.11 -0.04 2.39 2.36 1iv6A15 GLN 381 HE21 -0.07 -0.01 -0.03 -0.04 6.97 6.81 1iv6A15 GLN 381 HE22 -0.07 0.03 -0.09 -0.04 7.69 7.52 1iv6A15 ALA 382 H 0.06 0.30 0.05 -0.55 8.40 8.26 1iv6A15 ALA 382 HA 0.21 -0.02 0.33 -0.75 4.34 4.11 1iv6A15 ALA 382 HB3 0.10 0.02 0.06 -0.04 1.41 1.55 1iv6A15 TRP 383 H 0.53 0.07 0.17 -0.55 7.97 8.20 1iv6A15 TRP 383 HA 0.04 0.02 0.47 -0.75 4.62 4.40 1iv6A15 TRP 383 HB2 0.02 0.03 0.12 -0.04 3.23 3.35 1iv6A15 TRP 383 HB3 0.03 -0.04 0.04 -0.04 3.23 3.21 1iv6A15 TRP 383 HD1 -0.01 -0.01 0.10 -0.04 7.22 7.25 1iv6A15 TRP 383 HE1 -0.06 -0.01 -0.00 -0.04 10.20 10.09 1iv6A15 TRP 383 HE3 -0.06 -0.05 -0.15 -0.04 7.59 7.28 1iv6A15 TRP 383 HZ2 -0.16 -0.07 -0.16 -0.04 7.44 7.01 1iv6A15 TRP 383 HZ3 -0.64 0.07 -0.06 -0.04 7.13 6.46 1iv6A15 TRP 383 HH2 -0.44 -0.04 -0.12 -0.04 7.19 6.55 1iv6A15 LEU 384 H 0.16 0.05 0.22 -0.55 8.37 8.25 1iv6A15 LEU 384 HA 0.24 0.23 0.62 -0.75 4.35 4.69 1iv6A15 LEU 384 HB2 0.15 -0.04 0.16 -0.04 1.64 1.86 1iv6A15 LEU 384 HB3 0.38 -0.09 0.09 -0.04 1.64 1.98 1iv6A15 LEU 384 HG 0.15 0.04 0.04 -0.04 1.64 1.83 1iv6A15 LEU 384 HD13 0.18 0.02 0.04 -0.04 0.93 1.14 1iv6A15 LEU 384 HD23 0.08 0.03 -0.07 -0.04 0.89 0.88 1iv6A15 TRP 385 H 0.54 0.25 0.17 -0.55 7.97 8.38 1iv6A15 TRP 385 HA 0.09 0.13 0.37 -0.75 4.62 4.46 1iv6A15 TRP 385 HB2 0.05 0.08 0.03 -0.04 3.23 3.35 1iv6A15 TRP 385 HB3 0.05 0.07 0.15 -0.04 3.23 3.47 1iv6A15 TRP 385 HD1 0.06 -0.12 0.13 -0.04 7.22 7.24 1iv6A15 TRP 385 HE1 0.03 0.07 0.02 -0.04 10.20 10.28 1iv6A15 TRP 385 HE3 0.03 0.02 -0.07 -0.04 7.59 7.53 1iv6A15 TRP 385 HZ2 0.02 0.04 -0.00 -0.04 7.44 7.46 1iv6A15 TRP 385 HZ3 0.02 0.04 -0.03 -0.04 7.13 7.12 1iv6A15 TRP 385 HH2 0.02 0.04 -0.01 -0.04 7.19 7.20 1iv6A15 GLU 386 H -0.75 0.12 -0.18 -0.55 8.60 7.24 1iv6A15 GLU 386 HA -0.78 0.13 0.47 -0.75 4.29 3.35 1iv6A15 GLU 386 HB2 -2.72 0.03 0.04 -0.04 2.09 -0.60 1iv6A15 GLU 386 HB3 -0.64 0.05 0.02 -0.04 1.99 1.38 1iv6A15 GLU 386 HG2 -0.49 -0.06 0.10 -0.04 2.34 1.85 1iv6A15 GLU 386 HG3 -0.99 0.04 0.02 -0.04 2.34 1.37 1iv6A15 GLU 387 H 0.04 0.19 -0.31 -0.55 8.60 7.97 1iv6A15 GLU 387 HA 0.37 0.15 0.55 -0.75 4.29 4.60 1iv6A15 GLU 387 HB2 0.32 0.04 0.18 -0.04 2.09 2.59 1iv6A15 GLU 387 HB3 0.31 0.02 0.07 -0.04 1.99 2.35 1iv6A15 GLU 387 HG2 0.18 0.06 0.05 -0.04 2.34 2.58 1iv6A15 GLU 387 HG3 0.07 -0.03 0.07 -0.04 2.34 2.41 1iv6A15 ASP 388 H 0.23 0.56 -0.08 -0.55 8.40 8.56 1iv6A15 ASP 388 HA 0.20 0.02 0.35 -0.75 4.63 4.45 1iv6A15 ASP 388 HB2 0.16 0.12 0.10 -0.04 2.71 3.04 1iv6A15 ASP 388 HB3 0.13 0.03 -0.04 -0.04 2.70 2.78 1iv6A15 LYS 389 H 0.00 0.51 -0.15 -0.55 8.42 8.22 1iv6A15 LYS 389 HA -0.01 0.04 0.35 -0.75 4.32 3.95 1iv6A15 LYS 389 HB2 -0.22 0.15 0.10 -0.04 1.87 1.86 1iv6A15 LYS 389 HB3 -0.32 -0.01 0.17 -0.04 1.79 1.59 1iv6A15 LYS 389 HG2 -0.15 -0.00 -0.15 -0.04 1.46 1.12 1iv6A15 LYS 389 HG3 -0.06 0.01 0.00 -0.04 1.46 1.37 1iv6A15 LYS 389 HD2 -0.35 0.01 -0.04 -0.04 1.69 1.26 1iv6A15 LYS 389 HD3 -0.14 0.02 -0.05 -0.04 1.68 1.48 1iv6A15 LYS 389 HE2 -0.94 -0.09 -0.09 -0.04 2.99 1.82 1iv6A15 LYS 389 HE3 -0.47 0.01 -0.04 -0.04 2.99 2.46 1iv6A15 ASN 390 H -0.15 0.60 -0.14 -0.55 8.53 8.30 1iv6A15 ASN 390 HA -0.70 0.02 0.39 -0.75 4.76 3.71 1iv6A15 ASN 390 HB2 -0.08 0.07 0.16 -0.04 2.88 2.99 1iv6A15 ASN 390 HB3 -0.77 -0.02 0.02 -0.04 2.79 1.98 1iv6A15 ASN 390 HD21 -0.21 -0.03 -0.11 -0.04 7.03 6.64 1iv6A15 ASN 390 HD22 -0.13 -0.04 -0.04 -0.04 7.74 7.48 1iv6A15 LEU 391 H 0.20 0.55 -0.29 -0.55 8.37 8.28 1iv6A15 LEU 391 HA 0.31 0.00 0.45 -0.75 4.35 4.36 1iv6A15 LEU 391 HB2 0.26 0.04 0.09 -0.04 1.64 1.98 1iv6A15 LEU 391 HB3 0.17 0.10 0.17 -0.04 1.64 2.03 1iv6A15 LEU 391 HG 0.01 0.01 -0.15 -0.04 1.64 1.46 1iv6A15 LEU 391 HD13 0.15 -0.02 0.02 -0.04 0.93 1.05 1iv6A15 LEU 391 HD23 -0.09 -0.01 -0.04 -0.04 0.89 0.70 1iv6A15 ARG 392 H 0.04 0.66 -0.04 -0.55 8.46 8.56 1iv6A15 ARG 392 HA -0.43 -0.01 0.39 -0.75 4.34 3.54 1iv6A15 ARG 392 HB2 0.26 0.00 0.11 -0.04 1.90 2.23 1iv6A15 ARG 392 HB3 0.05 0.12 0.15 -0.04 1.80 2.08 1iv6A15 ARG 392 HG2 0.07 0.01 -0.16 -0.04 1.67 1.55 1iv6A15 ARG 392 HG3 0.30 -0.04 0.02 -0.04 1.67 1.92 1iv6A15 ARG 392 HD2 0.26 -0.02 -0.02 -0.04 3.22 3.40 1iv6A15 ARG 392 HD3 0.12 -0.00 -0.03 -0.04 3.22 3.27 1iv6A15 SER 393 H -0.13 0.57 -0.14 -0.55 8.46 8.21 1iv6A15 SER 393 HA -0.10 0.02 0.37 -0.75 4.49 4.03 1iv6A15 SER 393 HB2 -0.17 0.04 0.08 -0.04 3.95 3.86 1iv6A15 SER 393 HB3 -0.42 0.07 0.13 -0.04 3.93 3.66 1iv6A15 GLY 394 H -0.13 0.56 -0.26 -0.55 8.43 8.06 1iv6A15 GLY 394 HA2 0.21 -0.00 0.42 -0.51 4.01 4.13 1iv6A15 GLY 394 HA3 0.16 0.05 0.37 -0.51 4.01 4.08 1iv6A15 VAL 395 H -0.27 0.63 -0.03 -0.55 8.24 8.02 1iv6A15 VAL 395 HA -0.30 0.07 0.38 -0.75 4.13 3.53 1iv6A15 VAL 395 HB -0.87 0.13 0.10 -0.04 2.12 1.44 1iv6A15 VAL 395 HG13 -0.19 -0.04 -0.17 -0.04 0.97 0.53 1iv6A15 VAL 395 HG23 -1.06 0.01 -0.06 -0.04 0.95 -0.19 1iv6A15 ARG 396 H -0.18 0.57 -0.23 -0.55 8.46 8.07 1iv6A15 ARG 396 HA -0.07 -0.01 0.37 -0.75 4.34 3.88 1iv6A15 ARG 396 HB2 -0.05 -0.01 0.08 -0.04 1.90 1.88 1iv6A15 ARG 396 HB3 -0.09 0.09 0.13 -0.04 1.80 1.89 1iv6A15 ARG 396 HG2 -0.07 0.02 -0.14 -0.04 1.67 1.44 1iv6A15 ARG 396 HG3 -0.03 -0.03 0.05 -0.04 1.67 1.62 1iv6A15 ARG 396 HD2 -0.00 -0.02 -0.02 -0.04 3.22 3.13 1iv6A15 ARG 396 HD3 -0.03 -0.01 -0.03 -0.04 3.22 3.10 1iv6A15 LYS 397 H -0.23 0.41 -0.26 -0.55 8.42 7.79 1iv6A15 LYS 397 HA -0.31 0.05 0.59 -0.75 4.32 3.90 1iv6A15 LYS 397 HB2 -0.55 0.10 0.18 -0.04 1.87 1.56 1iv6A15 LYS 397 HB3 -1.57 -0.06 -0.05 -0.04 1.79 0.07 1iv6A15 LYS 397 HG2 -0.36 -0.06 -0.00 -0.04 1.46 0.99 1iv6A15 LYS 397 HG3 -0.33 -0.01 0.05 -0.04 1.46 1.13 1iv6A15 LYS 397 HD2 -0.13 -0.05 -0.04 -0.04 1.69 1.43 1iv6A15 LYS 397 HD3 -0.17 0.03 -0.07 -0.04 1.68 1.43 1iv6A15 LYS 397 HE2 -0.06 -0.05 -0.03 -0.04 2.99 2.80 1iv6A15 LYS 397 HE3 -0.05 -0.06 -0.02 -0.04 2.99 2.82 1iv6A15 TYR 398 H -0.25 0.54 0.11 -0.55 8.29 8.13 1iv6A15 TYR 398 HA -0.08 0.13 0.84 -0.75 4.56 4.70 1iv6A15 TYR 398 HB2 -0.15 0.04 -0.00 -0.04 3.06 2.91 1iv6A15 TYR 398 HB3 -0.10 -0.07 0.03 -0.04 2.98 2.80 1iv6A15 TYR 398 HD2 -0.03 0.04 -0.02 -0.04 7.15 7.10 1iv6A15 TYR 398 HE2 -0.05 -0.02 -0.05 -0.04 6.85 6.69 1iv6A15 GLY 399 H -0.12 0.21 0.19 -0.55 8.43 8.17 1iv6A15 GLY 399 HA2 -0.09 0.09 0.35 -0.51 4.01 3.85 1iv6A15 GLY 399 HA3 -0.08 0.15 0.74 -0.51 4.01 4.32 1iv6A15 GLU 400 H -0.06 0.14 0.13 -0.55 8.60 8.27 1iv6A15 GLU 400 HA -0.72 0.02 0.58 -0.75 4.29 3.41 1iv6A15 GLU 400 HB2 0.12 0.06 0.08 -0.04 2.09 2.31 1iv6A15 GLU 400 HB3 0.31 -0.07 0.08 -0.04 1.99 2.27 1iv6A15 GLU 400 HG2 0.61 0.02 0.02 -0.04 2.34 2.95 1iv6A15 GLU 400 HG3 0.40 -0.01 -0.01 -0.04 2.34 2.68 1iv6A15 GLY 401 H -0.80 0.05 0.14 -0.55 8.43 7.27 1iv6A15 GLY 401 HA2 -0.21 -0.09 0.35 -0.51 4.01 3.56 1iv6A15 GLY 401 HA3 -0.12 0.18 0.48 -0.51 4.01 4.04 1iv6A15 ASN 402 H -1.47 0.01 -0.05 -0.55 8.53 6.47 1iv6A15 ASN 402 HA -0.25 0.12 0.51 -0.75 4.76 4.38 1iv6A15 ASN 402 HB2 -0.35 0.13 -0.14 -0.04 2.88 2.48 1iv6A15 ASN 402 HB3 -0.23 -0.06 0.08 -0.04 2.79 2.54 1iv6A15 ASN 402 HD21 -0.15 -0.14 0.04 -0.04 7.03 6.74 1iv6A15 ASN 402 HD22 -0.10 0.09 -0.10 -0.04 7.74 7.59 1iv6A15 TRP 403 H -0.54 0.13 0.07 -0.55 7.97 7.08 1iv6A15 TRP 403 HA 0.09 0.18 0.43 -0.75 4.62 4.56 1iv6A15 TRP 403 HB2 0.05 -0.05 0.16 -0.04 3.23 3.34 1iv6A15 TRP 403 HB3 0.07 0.07 0.08 -0.04 3.23 3.41 1iv6A15 TRP 403 HD1 0.04 0.04 0.10 -0.04 7.22 7.35 1iv6A15 TRP 403 HE1 0.05 0.11 0.11 -0.04 10.20 10.43 1iv6A15 TRP 403 HE3 0.03 0.03 -0.05 -0.04 7.59 7.55 1iv6A15 TRP 403 HZ2 0.12 0.07 0.08 -0.04 7.44 7.67 1iv6A15 TRP 403 HZ3 -0.29 0.09 -0.05 -0.04 7.13 6.84 1iv6A15 TRP 403 HH2 -0.39 0.09 -0.02 -0.04 7.19 6.83 1iv6A15 SER 404 H 0.15 0.10 -0.06 -0.55 8.46 8.11 1iv6A15 SER 404 HA 0.11 0.10 0.39 -0.75 4.49 4.34 1iv6A15 SER 404 HB2 0.07 -0.04 0.09 -0.04 3.95 4.03 1iv6A15 SER 404 HB3 0.01 0.02 0.04 -0.04 3.93 3.97 1iv6A15 LYS 405 H -0.05 0.01 -0.41 -0.55 8.42 7.42 1iv6A15 LYS 405 HA -0.22 0.08 0.37 -0.75 4.32 3.80 1iv6A15 LYS 405 HB2 -0.19 -0.04 0.06 -0.04 1.87 1.66 1iv6A15 LYS 405 HB3 -0.23 0.15 0.11 -0.04 1.79 1.78 1iv6A15 LYS 405 HG2 -0.36 0.01 -0.16 -0.04 1.46 0.91 1iv6A15 LYS 405 HG3 -0.29 -0.01 0.00 -0.04 1.46 1.13 1iv6A15 LYS 405 HD2 -0.99 0.04 -0.03 -0.04 1.69 0.66 1iv6A15 LYS 405 HD3 -1.03 0.03 -0.04 -0.04 1.68 0.60 1iv6A15 LYS 405 HE2 -0.23 -0.02 0.00 -0.04 2.99 2.71 1iv6A15 LYS 405 HE3 -0.24 -0.07 0.03 -0.04 2.99 2.66 1iv6A15 ILE 406 H 0.04 0.57 -0.03 -0.55 8.25 8.29 1iv6A15 ILE 406 HA 0.36 0.04 0.40 -0.75 4.18 4.22 1iv6A15 ILE 406 HB 0.36 -0.03 0.17 -0.04 1.89 2.35 1iv6A15 ILE 406 HG12 0.38 -0.03 0.04 -0.04 1.49 1.84 1iv6A15 ILE 406 HG13 0.13 0.07 0.06 -0.04 1.21 1.43 1iv6A15 ILE 406 HG23 0.58 0.00 -0.05 -0.04 0.93 1.42 1iv6A15 ILE 406 HD13 -0.12 -0.01 -0.23 -0.04 0.88 0.48 1iv6A15 LEU 407 H 0.25 0.52 -0.23 -0.55 8.37 8.36 1iv6A15 LEU 407 HA 0.23 0.14 0.41 -0.75 4.35 4.37 1iv6A15 LEU 407 HB2 0.36 -0.08 0.07 -0.04 1.64 1.95 1iv6A15 LEU 407 HB3 0.16 0.05 0.16 -0.04 1.64 1.96 1iv6A15 LEU 407 HG 0.07 0.07 -0.27 -0.04 1.64 1.47 1iv6A15 LEU 407 HD13 0.22 0.01 0.07 -0.04 0.93 1.19 1iv6A15 LEU 407 HD23 0.11 -0.02 -0.02 -0.04 0.89 0.91 1iv6A15 LEU 408 H -0.06 0.41 -0.26 -0.55 8.37 7.91 1iv6A15 LEU 408 HA -0.10 -0.01 0.34 -0.75 4.35 3.82 1iv6A15 LEU 408 HB2 -0.16 -0.02 0.11 -0.04 1.64 1.53 1iv6A15 LEU 408 HB3 -0.44 0.12 0.17 -0.04 1.64 1.45 1iv6A15 LEU 408 HG -0.25 0.03 -0.18 -0.04 1.64 1.20 1iv6A15 LEU 408 HD13 -0.10 -0.02 0.01 -0.04 0.93 0.79 1iv6A15 LEU 408 HD23 -0.22 -0.02 -0.02 -0.04 0.89 0.58 1iv6A15 HIS 409 H -0.33 0.41 -0.16 -0.55 8.41 7.79 1iv6A15 HIS 409 HA -0.23 0.01 0.42 -0.75 4.63 4.08 1iv6A15 HIS 409 HB2 -0.42 0.04 0.15 -0.04 3.26 2.99 1iv6A15 HIS 409 HB3 -0.64 -0.05 0.00 -0.04 3.20 2.47 1iv6A15 HIS 409 HD2 -0.10 -0.06 -0.21 -0.04 6.97 6.56 1iv6A15 HIS 409 HE1 -0.09 -0.03 -0.03 -0.04 7.75 7.56 1iv6A15 TYR 410 H -0.08 0.67 -0.01 -0.55 8.29 8.32 1iv6A15 TYR 410 HA -0.21 0.05 0.67 -0.75 4.56 4.32 1iv6A15 TYR 410 HB2 -0.53 0.05 0.14 -0.04 3.06 2.68 1iv6A15 TYR 410 HB3 -0.53 -0.09 -0.00 -0.04 2.98 2.31 1iv6A15 TYR 410 HD2 -0.03 0.02 0.02 -0.04 7.15 7.12 1iv6A15 TYR 410 HE2 -0.02 -0.01 -0.05 -0.04 6.85 6.73 1iv6A15 LYS 411 H -0.12 0.20 0.00 -0.55 8.42 7.94 1iv6A15 LYS 411 HA -0.10 0.16 0.53 -0.75 4.32 4.16 1iv6A15 LYS 411 HB2 -0.06 -0.08 0.20 -0.04 1.87 1.88 1iv6A15 LYS 411 HB3 -0.04 -0.00 0.08 -0.04 1.79 1.78 1iv6A15 LYS 411 HG2 -0.07 0.16 -0.02 -0.04 1.46 1.49 1iv6A15 LYS 411 HG3 -0.08 0.09 -0.02 -0.04 1.46 1.41 1iv6A15 LYS 411 HD2 -0.04 -0.08 0.05 -0.04 1.69 1.58 1iv6A15 LYS 411 HD3 -0.04 -0.06 0.03 -0.04 1.68 1.56 1iv6A15 LYS 411 HE2 -0.06 0.02 0.06 -0.04 2.99 2.98 1iv6A15 LYS 411 HE3 -0.04 -0.10 0.03 -0.04 2.99 2.84 1iv6A15 PHE 412 H -0.13 0.28 0.27 -0.55 8.34 8.20 1iv6A15 PHE 412 HA -0.07 0.02 0.33 -0.75 4.62 4.15 1iv6A15 PHE 412 HB2 -0.12 -0.08 0.06 -0.04 3.15 2.97 1iv6A15 PHE 412 HB3 -0.30 -0.18 0.15 -0.04 3.06 2.68 1iv6A15 PHE 412 HD2 0.03 -0.08 0.08 -0.04 7.28 7.27 1iv6A15 PHE 412 HE2 0.18 0.03 -0.06 -0.04 7.38 7.48 1iv6A15 PHE 412 HZ 0.20 -0.01 -0.17 -0.04 7.32 7.30 1iv6A15 ASN 413 H -0.06 0.03 0.11 -0.55 8.53 8.05 1iv6A15 ASN 413 HA -0.04 0.14 0.37 -0.75 4.76 4.47 1iv6A15 ASN 413 HB2 -0.25 -0.12 0.11 -0.04 2.88 2.58 1iv6A15 ASN 413 HB3 -0.10 0.08 -0.00 -0.04 2.79 2.72 1iv6A15 ASN 413 HD21 -0.16 0.05 -0.02 -0.04 7.03 6.85 1iv6A15 ASN 413 HD22 -0.06 -0.01 0.02 -0.04 7.74 7.64 1iv6A15 ASN 414 H -0.17 -0.02 -0.18 -0.55 8.53 7.62 1iv6A15 ASN 414 HA -0.02 0.14 0.25 -0.75 4.76 4.38 1iv6A15 ASN 414 HB2 -0.03 -0.05 0.13 -0.04 2.88 2.90 1iv6A15 ASN 414 HB3 -0.03 0.23 0.19 -0.04 2.79 3.14 1iv6A15 ASN 414 HD21 -0.07 -0.05 0.13 -0.04 7.03 7.00 1iv6A15 ASN 414 HD22 -0.07 0.02 -0.01 -0.04 7.74 7.64 1iv6A15 ARG 415 H -0.03 0.25 -0.03 -0.55 8.46 8.09 1iv6A15 ARG 415 HA -0.06 0.10 0.81 -0.75 4.34 4.44 1iv6A15 ARG 415 HB2 -0.21 0.07 0.09 -0.04 1.90 1.81 1iv6A15 ARG 415 HB3 -0.07 0.00 -0.01 -0.04 1.80 1.68 1iv6A15 ARG 415 HG2 -0.42 -0.18 -0.02 -0.04 1.67 1.00 1iv6A15 ARG 415 HG3 -1.58 0.06 -0.00 -0.04 1.67 0.10 1iv6A15 ARG 415 HD2 -0.77 0.06 -0.06 -0.04 3.22 2.41 1iv6A15 ARG 415 HD3 -0.43 0.06 -0.40 -0.04 3.22 2.41 1iv6A15 THR 416 H 0.02 0.11 0.15 -0.55 8.28 8.02 1iv6A15 THR 416 HA 0.06 0.25 0.53 -0.75 4.39 4.48 1iv6A15 THR 416 HB 0.04 -0.01 0.17 -0.04 4.32 4.48 1iv6A15 THR 416 HG23 0.02 0.08 0.01 -0.04 1.22 1.29 1iv6A15 SER 417 H 0.08 0.25 0.14 -0.55 8.46 8.38 1iv6A15 SER 417 HA 0.16 0.07 0.38 -0.75 4.49 4.36 1iv6A15 SER 417 HB2 0.12 0.06 0.13 -0.04 3.95 4.21 1iv6A15 SER 417 HB3 0.28 0.02 0.08 -0.04 3.93 4.26 1iv6A15 VAL 418 H 0.01 0.07 -0.20 -0.55 8.24 7.57 1iv6A15 VAL 418 HA -0.06 0.12 0.42 -0.75 4.13 3.85 1iv6A15 VAL 418 HB -0.00 -0.07 0.09 -0.04 2.12 2.09 1iv6A15 VAL 418 HG13 -0.02 0.04 -0.08 -0.04 0.97 0.86 1iv6A15 VAL 418 HG23 0.01 0.02 0.04 -0.04 0.95 0.99 1iv6A15 MET 419 H -0.00 0.01 -0.15 -0.55 8.47 7.77 1iv6A15 MET 419 HA 0.01 0.09 0.38 -0.75 4.52 4.24 1iv6A15 MET 419 HB2 0.13 -0.01 0.12 -0.04 2.15 2.35 1iv6A15 MET 419 HB3 0.29 0.07 0.07 -0.04 2.03 2.42 1iv6A15 MET 419 HG2 0.04 -0.20 0.17 -0.04 2.63 2.59 1iv6A15 MET 419 HG3 0.06 0.15 0.13 -0.04 2.56 2.86 1iv6A15 MET 419 HE3 0.02 0.02 0.04 -0.04 2.10 2.14 1iv6A15 LEU 420 H -0.07 0.61 -0.24 -0.55 8.37 8.12 1iv6A15 LEU 420 HA -0.16 0.02 0.37 -0.75 4.35 3.82 1iv6A15 LEU 420 HB2 -0.22 -0.00 0.11 -0.04 1.64 1.49 1iv6A15 LEU 420 HB3 -0.25 -0.01 -0.01 -0.04 1.64 1.33 1iv6A15 LEU 420 HG 0.04 -0.08 -0.12 -0.04 1.64 1.43 1iv6A15 LEU 420 HD13 0.26 0.00 -0.22 -0.04 0.93 0.94 1iv6A15 LEU 420 HD23 -0.41 -0.00 -0.01 -0.04 0.89 0.42 1iv6A15 LYS 421 H -0.80 0.59 -0.07 -0.55 8.42 7.59 1iv6A15 LYS 421 HA -1.31 -0.01 0.44 -0.75 4.32 2.69 1iv6A15 LYS 421 HB2 -0.64 0.08 0.22 -0.04 1.87 1.49 1iv6A15 LYS 421 HB3 -0.25 0.05 0.16 -0.04 1.79 1.71 1iv6A15 LYS 421 HG2 0.27 -0.10 0.10 -0.04 1.46 1.69 1iv6A15 LYS 421 HG3 0.18 0.00 0.05 -0.04 1.46 1.65 1iv6A15 LYS 421 HD2 0.05 0.04 -0.04 -0.04 1.69 1.69 1iv6A15 LYS 421 HD3 -0.04 -0.00 -0.22 -0.04 1.68 1.37 1iv6A15 LYS 421 HE2 0.41 -0.05 0.04 -0.04 2.99 3.35 1iv6A15 LYS 421 HE3 0.32 -0.00 0.01 -0.04 2.99 3.29 1iv6A15 ASP 422 H -0.26 0.57 -0.03 -0.55 8.40 8.13 1iv6A15 ASP 422 HA -0.14 0.01 0.38 -0.75 4.63 4.13 1iv6A15 ASP 422 HB2 -0.10 -0.01 0.11 -0.04 2.71 2.67 1iv6A15 ASP 422 HB3 -0.13 0.09 0.20 -0.04 2.70 2.82 1iv6A15 ARG 423 H -0.33 0.68 -0.08 -0.55 8.46 8.18 1iv6A15 ARG 423 HA -0.44 -0.01 0.37 -0.75 4.34 3.51 1iv6A15 ARG 423 HB2 -0.86 0.17 0.15 -0.04 1.90 1.31 1iv6A15 ARG 423 HB3 -0.86 0.04 0.09 -0.04 1.80 1.03 1iv6A15 ARG 423 HG2 -1.54 -0.02 0.04 -0.04 1.67 0.12 1iv6A15 ARG 423 HG3 -3.50 -0.05 -0.02 -0.04 1.67 -1.94 1iv6A15 ARG 423 HD2 -0.64 0.02 -0.12 -0.04 3.22 2.44 1iv6A15 ARG 423 HD3 -0.55 -0.03 0.07 -0.04 3.22 2.66 1iv6A15 TRP 424 H -0.24 0.63 -0.05 -0.55 7.97 7.76 1iv6A15 TRP 424 HA -0.19 -0.01 0.45 -0.75 4.62 4.11 1iv6A15 TRP 424 HB2 -0.19 -0.00 0.12 -0.04 3.23 3.11 1iv6A15 TRP 424 HB3 -0.25 0.08 0.17 -0.04 3.23 3.18 1iv6A15 TRP 424 HD1 0.32 -0.03 -0.06 -0.04 7.22 7.41 1iv6A15 TRP 424 HE1 0.14 0.01 -0.04 -0.04 10.20 10.27 1iv6A15 TRP 424 HE3 -0.03 -0.03 -0.03 -0.04 7.59 7.45 1iv6A15 TRP 424 HZ2 0.05 0.05 -0.07 -0.04 7.44 7.44 1iv6A15 TRP 424 HZ3 0.01 -0.00 -0.03 -0.04 7.13 7.07 1iv6A15 TRP 424 HH2 0.02 0.04 -0.03 -0.04 7.19 7.18 1iv6A15 ARG 425 H -0.11 0.64 -0.12 -0.55 8.46 8.32 1iv6A15 ARG 425 HA -0.18 0.00 0.44 -0.75 4.34 3.85 1iv6A15 ARG 425 HB2 -0.06 0.05 0.11 -0.04 1.90 1.95 1iv6A15 ARG 425 HB3 -0.11 0.07 0.15 -0.04 1.80 1.87 1iv6A15 ARG 425 HG2 -0.08 -0.00 -0.02 -0.04 1.67 1.53 1iv6A15 ARG 425 HG3 -0.04 -0.02 0.06 -0.04 1.67 1.63 1iv6A15 ARG 425 HD2 -0.01 -0.01 -0.00 -0.04 3.22 3.16 1iv6A15 ARG 425 HD3 -0.02 -0.03 -0.02 -0.04 3.22 3.10 1iv6A15 THR 426 H -0.20 0.63 -0.03 -0.55 8.28 8.13 1iv6A15 THR 426 HA -0.15 0.01 0.41 -0.75 4.39 3.90 1iv6A15 THR 426 HB -0.23 0.13 0.18 -0.04 4.32 4.36 1iv6A15 THR 426 HG23 -0.13 -0.02 -0.03 -0.04 1.22 1.00 1iv6A15 MET 427 H -0.29 0.56 -0.13 -0.55 8.47 8.06 1iv6A15 MET 427 HA -0.23 -0.03 0.40 -0.75 4.52 3.91 1iv6A15 MET 427 HB2 -0.21 0.06 0.15 -0.04 2.15 2.10 1iv6A15 MET 427 HB3 -0.79 0.10 0.19 -0.04 2.03 1.49 1iv6A15 MET 427 HG2 -0.10 -0.05 0.03 -0.04 2.63 2.48 1iv6A15 MET 427 HG3 0.02 -0.02 -0.00 -0.04 2.56 2.52 1iv6A15 MET 427 HE3 -0.59 0.03 -0.20 -0.04 2.10 1.29 1iv6A15 LYS 428 H -0.68 0.67 0.01 -0.55 8.42 7.87 1iv6A15 LYS 428 HA -0.43 -0.02 0.45 -0.75 4.32 3.56 1iv6A15 LYS 428 HB2 -0.35 0.07 0.22 -0.04 1.87 1.77 1iv6A15 LYS 428 HB3 -0.26 0.02 0.09 -0.04 1.79 1.60 1iv6A15 LYS 428 HG2 -0.71 0.07 0.10 -0.04 1.46 0.89 1iv6A15 LYS 428 HG3 -1.47 0.12 0.12 -0.04 1.46 0.19 1iv6A15 LYS 428 HD2 -0.18 -0.10 -0.02 -0.04 1.69 1.36 1iv6A15 LYS 428 HD3 -0.20 -0.04 0.02 -0.04 1.68 1.42 1iv6A15 LYS 428 HE2 -0.06 -0.01 0.08 -0.04 2.99 2.96 1iv6A15 LYS 428 HE3 -0.01 0.09 0.09 -0.04 2.99 3.11 1iv6A15 LYS 429 H -0.23 0.56 -0.12 -0.55 8.42 8.08 1iv6A15 LYS 429 HA -0.11 -0.02 0.39 -0.75 4.32 3.83 1iv6A15 LYS 429 HB2 -0.11 -0.05 0.11 -0.04 1.87 1.77 1iv6A15 LYS 429 HB3 -0.14 0.09 0.20 -0.04 1.79 1.90 1iv6A15 LYS 429 HG2 -0.07 -0.02 0.01 -0.04 1.46 1.33 1iv6A15 LYS 429 HG3 -0.08 -0.07 -0.01 -0.04 1.46 1.26 1iv6A15 LYS 429 HD2 -0.10 0.13 -0.12 -0.04 1.69 1.55 1iv6A15 LYS 429 HD3 -0.07 0.01 -0.36 -0.04 1.68 1.21 1iv6A15 LYS 429 HE2 -0.06 -0.03 -0.03 -0.04 2.99 2.83 1iv6A15 LYS 429 HE3 -0.07 -0.05 -0.02 -0.04 2.99 2.81 1iv6A15 LEU 430 H -0.16 0.57 -0.15 -0.55 8.37 8.09 1iv6A15 LEU 430 HA -0.08 0.01 0.49 -0.75 4.35 4.02 1iv6A15 LEU 430 HB2 -0.11 0.07 0.13 -0.04 1.64 1.69 1iv6A15 LEU 430 HB3 -0.12 -0.03 0.21 -0.04 1.64 1.66 1iv6A15 LEU 430 HG -0.06 -0.03 0.03 -0.04 1.64 1.53 1iv6A15 LEU 430 HD13 -0.07 -0.03 -0.02 -0.04 0.93 0.77 1iv6A15 LEU 430 HD23 -0.05 -0.01 -0.14 -0.04 0.89 0.66 1iv6A15 LYS 431 H -0.14 0.56 0.16 -0.55 8.42 8.45 1iv6A15 LYS 431 HA -0.06 0.05 0.49 -0.75 4.32 4.05 1iv6A15 LYS 431 HB2 -0.12 0.03 -0.01 -0.04 1.87 1.73 1iv6A15 LYS 431 HB3 -0.06 -0.02 0.05 -0.04 1.79 1.72 1iv6A15 LYS 431 HG2 -0.09 -0.00 0.07 -0.04 1.46 1.40 1iv6A15 LYS 431 HG3 -0.05 -0.06 0.00 -0.04 1.46 1.32 1iv6A15 LYS 431 HD2 -0.02 -0.00 0.00 -0.04 1.69 1.63 1iv6A15 LYS 431 HD3 -0.04 0.06 -0.08 -0.04 1.68 1.57 1iv6A15 LYS 431 HE2 -0.03 -0.02 -0.03 -0.04 2.99 2.87 1iv6A15 LYS 431 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.89 1iv6A15 LEU 432 H -0.12 0.32 -0.44 -0.55 8.37 7.58 1iv6A15 LEU 432 HA -0.09 0.11 0.31 -0.75 4.35 3.93 1iv6A15 LEU 432 HB2 -0.05 0.07 -0.13 -0.04 1.64 1.49 1iv6A15 LEU 432 HB3 -0.04 0.10 0.12 -0.04 1.64 1.77 1iv6A15 LEU 432 HG -0.04 -0.07 0.02 -0.04 1.64 1.51 1iv6A15 LEU 432 HD13 -0.05 -0.00 -0.03 -0.04 0.93 0.81 1iv6A15 LEU 432 HD23 -0.03 -0.02 0.02 -0.04 0.89 0.82 1iv6A15 ILE 433 H -0.14 0.34 0.10 -0.55 8.25 8.00 1iv6A15 ILE 433 HA -0.04 0.11 0.75 -0.75 4.18 4.25 1iv6A15 ILE 433 HB -0.17 -0.07 -0.01 -0.04 1.89 1.61 1iv6A15 ILE 433 HG12 -0.03 0.14 -0.21 -0.04 1.49 1.35 1iv6A15 ILE 433 HG13 -0.08 -0.04 -0.65 -0.04 1.21 0.40 1iv6A15 ILE 433 HG23 0.04 0.00 -0.11 -0.04 0.93 0.83 1iv6A15 ILE 433 HD13 -0.01 -0.02 -0.09 -0.04 0.88 0.72 1iv6A15 SER 434 H -0.00 0.19 -0.00 -0.55 8.46 8.10 1iv6A15 SER 434 HA 0.03 0.12 0.32 -0.75 4.49 4.21 1iv6A15 SER 434 HB2 -0.01 0.02 -0.10 -0.04 3.95 3.82 1iv6A15 SER 434 HB3 0.01 -0.00 0.03 -0.04 3.93 3.93