============================================================================= 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 4.696 -22.958 6.300 -99.200 -91.000 TRP6 6 1.020 4.247 -24.911 4.992 -99.200 -91.000 TRP 8 1.040 15.962 -23.361 2.343 -99.200 -91.000 TRP6 8 1.020 16.698 -25.039 0.811 -99.200 -91.000 TYR 21 0.840 5.226 -36.160 -4.793 -99.200 -91.000 TRP 26 1.040 -3.623 -30.315 0.584 -99.200 -91.000 TRP6 26 1.020 -2.310 -28.881 -0.813 -99.200 -91.000 HIS 32 0.900 5.139 -39.135 -2.274 -99.200 -91.000 TYR 33 0.840 9.257 -34.192 -1.425 -99.200 -91.000 PHE 35 1.000 6.077 -30.224 4.104 -99.200 -91.000 TRP 47 1.040 -0.590 -24.867 -3.525 -99.200 -91.000 TRP6 47 1.020 1.712 -25.010 -4.163 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iv6A14 ARG 378 H 0.01 0.34 0.20 -0.55 8.46 8.46 1iv6A14 ARG 378 HA 0.01 -0.05 0.16 -0.75 4.34 3.70 1iv6A14 ARG 378 HB2 0.01 -0.02 0.10 -0.04 1.90 1.95 1iv6A14 ARG 378 HB3 0.01 -0.02 0.05 -0.04 1.80 1.80 1iv6A14 ARG 378 HG2 0.00 -0.02 -0.03 -0.04 1.67 1.58 1iv6A14 ARG 378 HG3 0.01 -0.01 -0.29 -0.04 1.67 1.33 1iv6A14 ARG 378 HD2 0.00 -0.02 -0.02 -0.04 3.22 3.14 1iv6A14 ARG 378 HD3 0.00 -0.03 -0.07 -0.04 3.22 3.08 1iv6A14 LYS 379 H 0.01 0.23 0.12 -0.55 8.42 8.24 1iv6A14 LYS 379 HA 0.01 0.14 0.70 -0.75 4.32 4.43 1iv6A14 LYS 379 HB2 0.02 0.02 0.02 -0.04 1.87 1.88 1iv6A14 LYS 379 HB3 0.02 -0.04 0.13 -0.04 1.79 1.86 1iv6A14 LYS 379 HG2 0.01 0.04 0.02 -0.04 1.46 1.50 1iv6A14 LYS 379 HG3 0.01 -0.03 -0.42 -0.04 1.46 0.98 1iv6A14 LYS 379 HD2 0.02 0.02 -0.03 -0.04 1.69 1.65 1iv6A14 LYS 379 HD3 0.02 -0.01 -0.04 -0.04 1.68 1.60 1iv6A14 LYS 379 HE2 0.03 0.00 0.01 -0.04 2.99 2.99 1iv6A14 LYS 379 HE3 0.02 -0.01 0.03 -0.04 2.99 2.98 1iv6A14 ARG 380 H 0.02 0.11 0.13 -0.55 8.46 8.17 1iv6A14 ARG 380 HA 0.02 0.06 0.39 -0.75 4.34 4.05 1iv6A14 ARG 380 HB2 0.03 0.00 0.12 -0.04 1.90 2.02 1iv6A14 ARG 380 HB3 0.04 0.00 -0.09 -0.04 1.80 1.71 1iv6A14 ARG 380 HG2 0.02 0.01 0.04 -0.04 1.67 1.69 1iv6A14 ARG 380 HG3 0.02 0.02 0.05 -0.04 1.67 1.71 1iv6A14 ARG 380 HD2 0.03 0.02 0.02 -0.04 3.22 3.24 1iv6A14 ARG 380 HD3 0.04 -0.01 -0.02 -0.04 3.22 3.18 1iv6A14 GLN 381 H 0.01 0.13 0.10 -0.55 8.47 8.16 1iv6A14 GLN 381 HA 0.00 0.16 0.65 -0.75 4.36 4.42 1iv6A14 GLN 381 HB2 -0.05 0.00 0.14 -0.04 2.15 2.21 1iv6A14 GLN 381 HB3 -0.02 0.06 0.10 -0.04 2.02 2.12 1iv6A14 GLN 381 HG2 -0.02 -0.06 0.13 -0.04 2.40 2.41 1iv6A14 GLN 381 HG3 -0.06 -0.04 0.09 -0.04 2.39 2.34 1iv6A14 GLN 381 HE21 -0.05 -0.06 -0.03 -0.04 6.97 6.79 1iv6A14 GLN 381 HE22 -0.03 0.04 -0.01 -0.04 7.69 7.65 1iv6A14 ALA 382 H 0.05 0.54 -0.19 -0.55 8.40 8.25 1iv6A14 ALA 382 HA 0.19 -0.00 0.26 -0.75 4.34 4.03 1iv6A14 ALA 382 HB3 0.11 0.01 0.03 -0.04 1.41 1.52 1iv6A14 TRP 383 H 0.48 0.11 0.13 -0.55 7.97 8.14 1iv6A14 TRP 383 HA 0.02 0.04 0.59 -0.75 4.62 4.52 1iv6A14 TRP 383 HB2 0.02 0.03 0.12 -0.04 3.23 3.35 1iv6A14 TRP 383 HB3 0.03 -0.01 0.05 -0.04 3.23 3.26 1iv6A14 TRP 383 HD1 -0.02 -0.05 0.03 -0.04 7.22 7.14 1iv6A14 TRP 383 HE1 -0.06 0.00 -0.04 -0.04 10.20 10.06 1iv6A14 TRP 383 HE3 0.02 -0.08 -0.20 -0.04 7.59 7.29 1iv6A14 TRP 383 HZ2 -0.19 -0.06 -0.26 -0.04 7.44 6.89 1iv6A14 TRP 383 HZ3 -0.32 0.12 -0.13 -0.04 7.13 6.76 1iv6A14 TRP 383 HH2 -0.47 -0.01 -0.12 -0.04 7.19 6.55 1iv6A14 LEU 384 H 0.11 0.06 0.21 -0.55 8.37 8.21 1iv6A14 LEU 384 HA 0.17 0.23 0.64 -0.75 4.35 4.64 1iv6A14 LEU 384 HB2 -0.03 -0.05 0.11 -0.04 1.64 1.63 1iv6A14 LEU 384 HB3 0.03 -0.08 0.12 -0.04 1.64 1.67 1iv6A14 LEU 384 HG 0.11 0.05 0.02 -0.04 1.64 1.78 1iv6A14 LEU 384 HD13 0.03 0.01 -0.14 -0.04 0.93 0.79 1iv6A14 LEU 384 HD23 0.02 0.01 0.02 -0.04 0.89 0.90 1iv6A14 TRP 385 H 0.43 0.22 0.15 -0.55 7.97 8.23 1iv6A14 TRP 385 HA 0.10 0.10 0.42 -0.75 4.62 4.50 1iv6A14 TRP 385 HB2 0.05 0.06 0.06 -0.04 3.23 3.36 1iv6A14 TRP 385 HB3 0.05 0.08 0.15 -0.04 3.23 3.47 1iv6A14 TRP 385 HD1 0.04 0.00 0.15 -0.04 7.22 7.38 1iv6A14 TRP 385 HE1 0.02 0.07 0.04 -0.04 10.20 10.30 1iv6A14 TRP 385 HE3 0.03 -0.02 -0.14 -0.04 7.59 7.42 1iv6A14 TRP 385 HZ2 0.01 0.04 0.01 -0.04 7.44 7.46 1iv6A14 TRP 385 HZ3 0.00 0.05 -0.05 -0.04 7.13 7.09 1iv6A14 TRP 385 HH2 -0.00 0.05 -0.01 -0.04 7.19 7.19 1iv6A14 GLU 386 H -1.81 0.13 -0.06 -0.55 8.60 6.32 1iv6A14 GLU 386 HA -1.02 0.07 0.28 -0.75 4.29 2.86 1iv6A14 GLU 386 HB2 -1.98 0.03 0.10 -0.04 2.09 0.20 1iv6A14 GLU 386 HB3 -0.69 -0.01 0.05 -0.04 1.99 1.29 1iv6A14 GLU 386 HG2 -0.43 0.06 -0.08 -0.04 2.34 1.85 1iv6A14 GLU 386 HG3 -0.68 0.01 0.06 -0.04 2.34 1.69 1iv6A14 GLU 387 H -0.10 0.01 -0.52 -0.55 8.60 7.44 1iv6A14 GLU 387 HA 0.31 0.15 0.48 -0.75 4.29 4.48 1iv6A14 GLU 387 HB2 0.29 0.00 0.19 -0.04 2.09 2.53 1iv6A14 GLU 387 HB3 0.18 0.02 0.07 -0.04 1.99 2.22 1iv6A14 GLU 387 HG2 0.05 0.10 0.05 -0.04 2.34 2.50 1iv6A14 GLU 387 HG3 -0.05 -0.06 0.07 -0.04 2.34 2.26 1iv6A14 ASP 388 H 0.32 0.50 0.05 -0.55 8.40 8.72 1iv6A14 ASP 388 HA 0.29 0.02 0.40 -0.75 4.63 4.59 1iv6A14 ASP 388 HB2 0.21 0.03 0.14 -0.04 2.71 3.05 1iv6A14 ASP 388 HB3 0.13 0.03 -0.02 -0.04 2.70 2.81 1iv6A14 LYS 389 H 0.19 0.61 0.06 -0.55 8.42 8.73 1iv6A14 LYS 389 HA 0.18 0.02 0.34 -0.75 4.32 4.10 1iv6A14 LYS 389 HB2 0.39 -0.07 -0.04 -0.04 1.87 2.11 1iv6A14 LYS 389 HB3 0.04 -0.04 -0.10 -0.04 1.79 1.65 1iv6A14 LYS 389 HG2 0.51 -0.03 -0.10 -0.04 1.46 1.80 1iv6A14 LYS 389 HG3 0.17 0.02 -0.18 -0.04 1.46 1.43 1iv6A14 LYS 389 HD2 0.20 0.00 0.02 -0.04 1.69 1.86 1iv6A14 LYS 389 HD3 0.35 -0.03 -0.02 -0.04 1.68 1.93 1iv6A14 LYS 389 HE2 0.15 0.01 -0.03 -0.04 2.99 3.09 1iv6A14 LYS 389 HE3 0.13 0.02 -0.02 -0.04 2.99 3.08 1iv6A14 ASN 390 H -0.01 0.51 -0.20 -0.55 8.53 8.28 1iv6A14 ASN 390 HA -0.16 0.01 0.46 -0.75 4.76 4.31 1iv6A14 ASN 390 HB2 -0.30 -0.03 0.17 -0.04 2.88 2.68 1iv6A14 ASN 390 HB3 -0.16 0.09 0.14 -0.04 2.79 2.81 1iv6A14 ASN 390 HD21 -0.44 0.03 0.00 -0.04 7.03 6.58 1iv6A14 ASN 390 HD22 -0.80 0.01 0.00 -0.04 7.74 6.92 1iv6A14 LEU 391 H 0.33 0.60 -0.15 -0.55 8.37 8.61 1iv6A14 LEU 391 HA 0.47 0.00 0.42 -0.75 4.35 4.49 1iv6A14 LEU 391 HB2 0.56 0.00 0.11 -0.04 1.64 2.27 1iv6A14 LEU 391 HB3 0.40 0.14 0.23 -0.04 1.64 2.37 1iv6A14 LEU 391 HG 0.30 0.00 -0.23 -0.04 1.64 1.68 1iv6A14 LEU 391 HD13 0.26 -0.03 0.01 -0.04 0.93 1.13 1iv6A14 LEU 391 HD23 0.13 -0.02 -0.04 -0.04 0.89 0.93 1iv6A14 ARG 392 H 0.29 0.71 -0.13 -0.55 8.46 8.77 1iv6A14 ARG 392 HA 0.50 -0.03 0.39 -0.75 4.34 4.44 1iv6A14 ARG 392 HB2 0.31 0.05 0.09 -0.04 1.90 2.30 1iv6A14 ARG 392 HB3 0.19 0.15 0.15 -0.04 1.80 2.25 1iv6A14 ARG 392 HG2 0.22 -0.02 -0.07 -0.04 1.67 1.76 1iv6A14 ARG 392 HG3 0.37 -0.03 0.02 -0.04 1.67 1.99 1iv6A14 ARG 392 HD2 0.12 -0.03 -0.03 -0.04 3.22 3.24 1iv6A14 ARG 392 HD3 0.12 -0.00 -0.01 -0.04 3.22 3.29 1iv6A14 SER 393 H 0.10 0.48 -0.16 -0.55 8.46 8.33 1iv6A14 SER 393 HA 0.02 -0.00 0.39 -0.75 4.49 4.15 1iv6A14 SER 393 HB2 -0.08 0.14 0.14 -0.04 3.95 4.11 1iv6A14 SER 393 HB3 -0.01 -0.05 0.07 -0.04 3.93 3.90 1iv6A14 GLY 394 H 0.13 0.51 -0.31 -0.55 8.43 8.20 1iv6A14 GLY 394 HA2 -0.21 0.01 0.44 -0.51 4.01 3.74 1iv6A14 GLY 394 HA3 0.29 0.05 0.32 -0.51 4.01 4.16 1iv6A14 VAL 395 H -0.10 0.71 0.05 -0.55 8.24 8.35 1iv6A14 VAL 395 HA -0.25 0.09 0.23 -0.75 4.13 3.44 1iv6A14 VAL 395 HB -0.47 0.12 0.10 -0.04 2.12 1.82 1iv6A14 VAL 395 HG13 -0.28 -0.03 -0.22 -0.04 0.97 0.40 1iv6A14 VAL 395 HG23 -1.21 -0.00 -0.02 -0.04 0.95 -0.32 1iv6A14 ARG 396 H -0.05 0.56 -0.24 -0.55 8.46 8.17 1iv6A14 ARG 396 HA -0.00 -0.02 0.35 -0.75 4.34 3.91 1iv6A14 ARG 396 HB2 0.05 -0.00 0.09 -0.04 1.90 2.00 1iv6A14 ARG 396 HB3 -0.03 0.10 0.14 -0.04 1.80 1.97 1iv6A14 ARG 396 HG2 0.02 -0.05 -0.02 -0.04 1.67 1.58 1iv6A14 ARG 396 HG3 -0.03 0.03 -0.21 -0.04 1.67 1.42 1iv6A14 ARG 396 HD2 0.01 0.02 0.08 -0.04 3.22 3.29 1iv6A14 ARG 396 HD3 0.05 -0.03 0.02 -0.04 3.22 3.21 1iv6A14 LYS 397 H -0.28 0.46 -0.15 -0.55 8.42 7.89 1iv6A14 LYS 397 HA -0.13 0.05 0.56 -0.75 4.32 4.04 1iv6A14 LYS 397 HB2 -0.93 0.06 0.14 -0.04 1.87 1.11 1iv6A14 LYS 397 HB3 -0.28 -0.06 0.02 -0.04 1.79 1.43 1iv6A14 LYS 397 HG2 -0.10 -0.04 -0.00 -0.04 1.46 1.27 1iv6A14 LYS 397 HG3 -0.16 0.11 0.07 -0.04 1.46 1.44 1iv6A14 LYS 397 HD2 -0.06 -0.03 0.00 -0.04 1.69 1.56 1iv6A14 LYS 397 HD3 -0.04 -0.05 0.00 -0.04 1.68 1.55 1iv6A14 LYS 397 HE2 -0.26 0.00 -0.03 -0.04 2.99 2.66 1iv6A14 LYS 397 HE3 0.06 -0.05 -0.03 -0.04 2.99 2.92 1iv6A14 TYR 398 H -0.42 0.64 0.05 -0.55 8.29 8.00 1iv6A14 TYR 398 HA -0.08 0.08 0.70 -0.75 4.56 4.52 1iv6A14 TYR 398 HB2 -0.08 0.05 0.00 -0.04 3.06 2.99 1iv6A14 TYR 398 HB3 -0.04 -0.12 0.07 -0.04 2.98 2.85 1iv6A14 TYR 398 HD2 -0.08 -0.00 -0.18 -0.04 7.15 6.85 1iv6A14 TYR 398 HE2 -0.41 -0.01 -0.05 -0.04 6.85 6.34 1iv6A14 GLY 399 H -0.09 0.39 -0.03 -0.55 8.43 8.15 1iv6A14 GLY 399 HA2 -0.08 0.05 0.34 -0.51 4.01 3.80 1iv6A14 GLY 399 HA3 -0.09 0.13 0.66 -0.51 4.01 4.20 1iv6A14 GLU 400 H -0.13 0.13 0.12 -0.55 8.60 8.18 1iv6A14 GLU 400 HA -0.62 0.01 0.52 -0.75 4.29 3.45 1iv6A14 GLU 400 HB2 -0.00 0.05 0.07 -0.04 2.09 2.17 1iv6A14 GLU 400 HB3 -0.03 0.04 0.04 -0.04 1.99 2.00 1iv6A14 GLU 400 HG2 0.04 -0.01 -0.04 -0.04 2.34 2.29 1iv6A14 GLU 400 HG3 -0.15 -0.05 0.06 -0.04 2.34 2.16 1iv6A14 GLY 401 H -1.41 0.11 0.12 -0.55 8.43 6.71 1iv6A14 GLY 401 HA2 -0.86 -0.03 0.32 -0.51 4.01 2.92 1iv6A14 GLY 401 HA3 -0.32 0.15 0.43 -0.51 4.01 3.76 1iv6A14 ASN 402 H -1.32 0.15 -0.29 -0.55 8.53 6.53 1iv6A14 ASN 402 HA -0.35 0.12 0.70 -0.75 4.76 4.48 1iv6A14 ASN 402 HB2 -0.26 0.23 -0.07 -0.04 2.88 2.74 1iv6A14 ASN 402 HB3 -0.16 -0.15 0.11 -0.04 2.79 2.55 1iv6A14 ASN 402 HD21 -0.25 0.24 -0.25 -0.04 7.03 6.72 1iv6A14 ASN 402 HD22 -0.15 0.01 -0.15 -0.04 7.74 7.41 1iv6A14 TRP 403 H -0.88 0.23 -0.17 -0.55 7.97 6.61 1iv6A14 TRP 403 HA 0.02 0.12 0.36 -0.75 4.62 4.37 1iv6A14 TRP 403 HB2 0.01 -0.02 0.04 -0.04 3.23 3.22 1iv6A14 TRP 403 HB3 0.02 0.04 0.09 -0.04 3.23 3.34 1iv6A14 TRP 403 HD1 0.00 0.02 -0.01 -0.04 7.22 7.19 1iv6A14 TRP 403 HE1 0.01 0.09 0.02 -0.04 10.20 10.27 1iv6A14 TRP 403 HE3 -0.09 0.05 -0.10 -0.04 7.59 7.41 1iv6A14 TRP 403 HZ2 0.02 0.11 0.04 -0.04 7.44 7.57 1iv6A14 TRP 403 HZ3 -0.67 0.09 -0.06 -0.04 7.13 6.45 1iv6A14 TRP 403 HH2 -0.70 0.09 0.01 -0.04 7.19 6.55 1iv6A14 SER 404 H 0.03 0.07 -0.33 -0.55 8.46 7.68 1iv6A14 SER 404 HA 0.06 0.08 0.39 -0.75 4.49 4.27 1iv6A14 SER 404 HB2 -0.03 0.09 -0.02 -0.04 3.95 3.95 1iv6A14 SER 404 HB3 0.02 0.00 0.06 -0.04 3.93 3.97 1iv6A14 LYS 405 H -0.07 0.07 -0.15 -0.55 8.42 7.72 1iv6A14 LYS 405 HA -0.27 0.05 0.35 -0.75 4.32 3.69 1iv6A14 LYS 405 HB2 -0.03 0.12 0.13 -0.04 1.87 2.04 1iv6A14 LYS 405 HB3 -0.13 0.05 0.00 -0.04 1.79 1.67 1iv6A14 LYS 405 HG2 -0.10 -0.01 0.05 -0.04 1.46 1.36 1iv6A14 LYS 405 HG3 -0.09 -0.12 0.08 -0.04 1.46 1.29 1iv6A14 LYS 405 HD2 -0.02 0.09 0.02 -0.04 1.69 1.75 1iv6A14 LYS 405 HD3 -0.02 0.01 0.05 -0.04 1.68 1.68 1iv6A14 LYS 405 HE2 -0.04 -0.05 0.03 -0.04 2.99 2.89 1iv6A14 LYS 405 HE3 -0.07 -0.08 0.03 -0.04 2.99 2.82 1iv6A14 ILE 406 H 0.07 0.50 -0.13 -0.55 8.25 8.14 1iv6A14 ILE 406 HA 0.33 0.02 0.33 -0.75 4.18 4.11 1iv6A14 ILE 406 HB 0.31 -0.06 0.07 -0.04 1.89 2.17 1iv6A14 ILE 406 HG12 0.33 -0.06 -0.15 -0.04 1.49 1.56 1iv6A14 ILE 406 HG13 0.19 0.09 -0.05 -0.04 1.21 1.40 1iv6A14 ILE 406 HG23 0.56 0.00 -0.11 -0.04 0.93 1.34 1iv6A14 ILE 406 HD13 -0.07 -0.02 -0.21 -0.04 0.88 0.54 1iv6A14 LEU 407 H 0.20 0.47 -0.24 -0.55 8.37 8.25 1iv6A14 LEU 407 HA 0.36 0.15 0.41 -0.75 4.35 4.52 1iv6A14 LEU 407 HB2 0.23 -0.05 0.11 -0.04 1.64 1.89 1iv6A14 LEU 407 HB3 0.11 0.03 0.15 -0.04 1.64 1.89 1iv6A14 LEU 407 HG 0.20 0.00 0.06 -0.04 1.64 1.85 1iv6A14 LEU 407 HD13 0.11 -0.04 -0.01 -0.04 0.93 0.95 1iv6A14 LEU 407 HD23 0.04 -0.01 -0.20 -0.04 0.89 0.68 1iv6A14 LEU 408 H -0.07 0.48 -0.18 -0.55 8.37 8.05 1iv6A14 LEU 408 HA -0.09 -0.01 0.40 -0.75 4.35 3.90 1iv6A14 LEU 408 HB2 -0.41 0.09 0.17 -0.04 1.64 1.45 1iv6A14 LEU 408 HB3 -0.28 -0.05 -0.01 -0.04 1.64 1.26 1iv6A14 LEU 408 HG -0.09 0.06 0.02 -0.04 1.64 1.60 1iv6A14 LEU 408 HD13 -0.15 -0.04 -0.10 -0.04 0.93 0.59 1iv6A14 LEU 408 HD23 -0.08 -0.02 -0.02 -0.04 0.89 0.73 1iv6A14 HIS 409 H -0.35 0.61 -0.00 -0.55 8.41 8.12 1iv6A14 HIS 409 HA -0.25 -0.02 0.41 -0.75 4.63 4.02 1iv6A14 HIS 409 HB2 -0.52 0.04 0.10 -0.04 3.26 2.84 1iv6A14 HIS 409 HB3 -0.72 -0.06 -0.02 -0.04 3.20 2.36 1iv6A14 HIS 409 HD2 -0.29 -0.01 -0.00 -0.04 6.97 6.63 1iv6A14 HIS 409 HE1 -0.56 -0.03 -0.01 -0.04 7.75 7.10 1iv6A14 TYR 410 H 0.01 0.67 -0.08 -0.55 8.29 8.34 1iv6A14 TYR 410 HA -0.13 0.02 0.82 -0.75 4.56 4.51 1iv6A14 TYR 410 HB2 -0.06 0.04 0.08 -0.04 3.06 3.08 1iv6A14 TYR 410 HB3 -0.34 -0.02 -0.03 -0.04 2.98 2.55 1iv6A14 TYR 410 HD2 0.10 0.03 -0.04 -0.04 7.15 7.20 1iv6A14 TYR 410 HE2 0.01 -0.02 -0.11 -0.04 6.85 6.69 1iv6A14 LYS 411 H -0.11 0.07 0.10 -0.55 8.42 7.92 1iv6A14 LYS 411 HA -0.08 0.19 0.64 -0.75 4.32 4.32 1iv6A14 LYS 411 HB2 -0.10 -0.06 0.07 -0.04 1.87 1.74 1iv6A14 LYS 411 HB3 -0.06 -0.01 0.12 -0.04 1.79 1.80 1iv6A14 LYS 411 HG2 -0.03 0.10 0.00 -0.04 1.46 1.49 1iv6A14 LYS 411 HG3 -0.04 0.06 -0.04 -0.04 1.46 1.40 1iv6A14 LYS 411 HD2 -0.04 -0.04 0.02 -0.04 1.69 1.59 1iv6A14 LYS 411 HD3 -0.03 -0.03 0.02 -0.04 1.68 1.60 1iv6A14 LYS 411 HE2 -0.02 0.01 0.00 -0.04 2.99 2.93 1iv6A14 LYS 411 HE3 -0.03 0.08 0.00 -0.04 2.99 3.00 1iv6A14 PHE 412 H 0.04 0.24 0.18 -0.55 8.34 8.24 1iv6A14 PHE 412 HA -0.14 0.14 0.64 -0.75 4.62 4.51 1iv6A14 PHE 412 HB2 -0.16 -0.05 0.04 -0.04 3.15 2.93 1iv6A14 PHE 412 HB3 -0.38 -0.17 0.15 -0.04 3.06 2.61 1iv6A14 PHE 412 HD2 -0.07 -0.07 -0.01 -0.04 7.28 7.09 1iv6A14 PHE 412 HE2 0.20 0.10 -0.07 -0.04 7.38 7.57 1iv6A14 PHE 412 HZ 0.28 -0.04 -0.11 -0.04 7.32 7.40 1iv6A14 ASN 413 H -0.09 0.10 0.13 -0.55 8.53 8.12 1iv6A14 ASN 413 HA -0.07 0.12 0.40 -0.75 4.76 4.46 1iv6A14 ASN 413 HB2 -0.22 -0.10 0.14 -0.04 2.88 2.66 1iv6A14 ASN 413 HB3 -0.11 0.08 0.02 -0.04 2.79 2.74 1iv6A14 ASN 413 HD21 -0.15 0.14 0.01 -0.04 7.03 6.99 1iv6A14 ASN 413 HD22 -0.10 -0.02 0.03 -0.04 7.74 7.61 1iv6A14 ASN 414 H -0.17 -0.02 -0.06 -0.55 8.53 7.74 1iv6A14 ASN 414 HA -0.04 0.18 0.37 -0.75 4.76 4.53 1iv6A14 ASN 414 HB2 -0.04 -0.01 0.16 -0.04 2.88 2.94 1iv6A14 ASN 414 HB3 -0.05 0.19 -0.06 -0.04 2.79 2.83 1iv6A14 ASN 414 HD21 -0.07 -0.05 0.02 -0.04 7.03 6.89 1iv6A14 ASN 414 HD22 -0.09 0.02 -0.05 -0.04 7.74 7.58 1iv6A14 ARG 415 H -0.09 0.10 -0.06 -0.55 8.46 7.86 1iv6A14 ARG 415 HA -0.13 0.04 0.66 -0.75 4.34 4.15 1iv6A14 ARG 415 HB2 -0.43 0.05 0.11 -0.04 1.90 1.58 1iv6A14 ARG 415 HB3 -0.28 0.04 -0.04 -0.04 1.80 1.48 1iv6A14 ARG 415 HG2 -2.07 0.05 -0.03 -0.04 1.67 -0.41 1iv6A14 ARG 415 HG3 -0.62 0.04 -0.06 -0.04 1.67 0.99 1iv6A14 ARG 415 HD2 -0.42 0.07 -0.28 -0.04 3.22 2.54 1iv6A14 ARG 415 HD3 -0.46 -0.21 0.04 -0.04 3.22 2.56 1iv6A14 THR 416 H -0.02 0.10 0.22 -0.55 8.28 8.03 1iv6A14 THR 416 HA 0.03 0.25 0.52 -0.75 4.39 4.43 1iv6A14 THR 416 HB 0.01 -0.05 0.17 -0.04 4.32 4.41 1iv6A14 THR 416 HG23 -0.00 0.10 0.02 -0.04 1.22 1.29 1iv6A14 SER 417 H 0.04 0.24 0.13 -0.55 8.46 8.33 1iv6A14 SER 417 HA 0.12 0.11 0.37 -0.75 4.49 4.33 1iv6A14 SER 417 HB2 0.13 0.09 0.07 -0.04 3.95 4.20 1iv6A14 SER 417 HB3 0.07 0.00 0.11 -0.04 3.93 4.08 1iv6A14 VAL 418 H -0.01 0.08 -0.16 -0.55 8.24 7.60 1iv6A14 VAL 418 HA -0.09 0.12 0.39 -0.75 4.13 3.79 1iv6A14 VAL 418 HB -0.02 -0.06 0.08 -0.04 2.12 2.08 1iv6A14 VAL 418 HG13 -0.02 0.03 -0.09 -0.04 0.97 0.85 1iv6A14 VAL 418 HG23 -0.00 0.03 0.04 -0.04 0.95 0.97 1iv6A14 MET 419 H -0.03 0.01 -0.21 -0.55 8.47 7.70 1iv6A14 MET 419 HA 0.04 0.07 0.36 -0.75 4.52 4.24 1iv6A14 MET 419 HB2 0.02 -0.02 0.19 -0.04 2.15 2.29 1iv6A14 MET 419 HB3 0.25 0.06 -0.01 -0.04 2.03 2.29 1iv6A14 MET 419 HG2 0.02 -0.03 0.09 -0.04 2.63 2.67 1iv6A14 MET 419 HG3 -0.00 0.10 0.15 -0.04 2.56 2.77 1iv6A14 MET 419 HE3 0.02 0.03 -0.00 -0.04 2.10 2.11 1iv6A14 LEU 420 H -0.08 0.60 -0.22 -0.55 8.37 8.12 1iv6A14 LEU 420 HA -0.05 0.02 0.34 -0.75 4.35 3.91 1iv6A14 LEU 420 HB2 -0.23 0.06 0.14 -0.04 1.64 1.56 1iv6A14 LEU 420 HB3 -0.14 -0.03 -0.01 -0.04 1.64 1.41 1iv6A14 LEU 420 HG -0.06 -0.08 -0.10 -0.04 1.64 1.36 1iv6A14 LEU 420 HD13 0.18 0.01 -0.17 -0.04 0.93 0.90 1iv6A14 LEU 420 HD23 -0.25 -0.00 -0.05 -0.04 0.89 0.55 1iv6A14 LYS 421 H -0.78 0.58 -0.12 -0.55 8.42 7.54 1iv6A14 LYS 421 HA -1.49 -0.02 0.39 -0.75 4.32 2.45 1iv6A14 LYS 421 HB2 -0.71 -0.04 0.12 -0.04 1.87 1.20 1iv6A14 LYS 421 HB3 -0.38 0.11 0.27 -0.04 1.79 1.76 1iv6A14 LYS 421 HG2 -0.07 -0.02 -0.00 -0.04 1.46 1.33 1iv6A14 LYS 421 HG3 -0.12 0.03 -0.26 -0.04 1.46 1.07 1iv6A14 LYS 421 HD2 0.25 -0.02 0.00 -0.04 1.69 1.88 1iv6A14 LYS 421 HD3 0.09 0.03 -0.04 -0.04 1.68 1.72 1iv6A14 LYS 421 HE2 0.10 0.00 -0.06 -0.04 2.99 2.99 1iv6A14 LYS 421 HE3 0.22 -0.06 0.06 -0.04 2.99 3.17 1iv6A14 ASP 422 H -0.23 0.66 0.04 -0.55 8.40 8.32 1iv6A14 ASP 422 HA -0.11 0.05 0.44 -0.75 4.63 4.25 1iv6A14 ASP 422 HB2 -0.07 -0.00 0.08 -0.04 2.71 2.67 1iv6A14 ASP 422 HB3 -0.08 0.01 0.11 -0.04 2.70 2.69 1iv6A14 ARG 423 H -0.23 0.64 -0.13 -0.55 8.46 8.19 1iv6A14 ARG 423 HA -0.34 0.00 0.46 -0.75 4.34 3.70 1iv6A14 ARG 423 HB2 -0.48 0.02 0.11 -0.04 1.90 1.51 1iv6A14 ARG 423 HB3 -0.83 0.05 0.09 -0.04 1.80 1.07 1iv6A14 ARG 423 HG2 -0.80 -0.02 0.07 -0.04 1.67 0.87 1iv6A14 ARG 423 HG3 -2.70 -0.07 -0.01 -0.04 1.67 -1.14 1iv6A14 ARG 423 HD2 -1.50 -0.01 -0.10 -0.04 3.22 1.56 1iv6A14 ARG 423 HD3 -0.57 0.03 -0.41 -0.04 3.22 2.24 1iv6A14 TRP 424 H -0.17 0.64 -0.09 -0.55 7.97 7.80 1iv6A14 TRP 424 HA -0.19 -0.00 0.41 -0.75 4.62 4.08 1iv6A14 TRP 424 HB2 -0.24 0.05 0.13 -0.04 3.23 3.13 1iv6A14 TRP 424 HB3 -0.25 0.10 0.15 -0.04 3.23 3.20 1iv6A14 TRP 424 HD1 0.29 0.02 -0.12 -0.04 7.22 7.38 1iv6A14 TRP 424 HE1 0.15 0.04 -0.06 -0.04 10.20 10.29 1iv6A14 TRP 424 HE3 0.00 -0.02 -0.05 -0.04 7.59 7.48 1iv6A14 TRP 424 HZ2 0.07 0.03 -0.06 -0.04 7.44 7.44 1iv6A14 TRP 424 HZ3 0.07 -0.01 -0.13 -0.04 7.13 7.02 1iv6A14 TRP 424 HH2 0.06 0.05 -0.01 -0.04 7.19 7.25 1iv6A14 ARG 425 H -0.03 0.51 -0.18 -0.55 8.46 8.20 1iv6A14 ARG 425 HA -0.03 0.02 0.38 -0.75 4.34 3.96 1iv6A14 ARG 425 HB2 0.02 0.01 0.11 -0.04 1.90 2.00 1iv6A14 ARG 425 HB3 -0.06 0.11 0.21 -0.04 1.80 2.02 1iv6A14 ARG 425 HG2 -0.04 0.02 -0.18 -0.04 1.67 1.42 1iv6A14 ARG 425 HG3 -0.00 -0.01 0.01 -0.04 1.67 1.63 1iv6A14 ARG 425 HD2 -0.01 0.00 -0.03 -0.04 3.22 3.15 1iv6A14 ARG 425 HD3 0.01 -0.03 -0.02 -0.04 3.22 3.14 1iv6A14 THR 426 H -0.15 0.61 -0.11 -0.55 8.28 8.08 1iv6A14 THR 426 HA -0.12 0.01 0.40 -0.75 4.39 3.93 1iv6A14 THR 426 HB -0.20 0.10 0.19 -0.04 4.32 4.36 1iv6A14 THR 426 HG23 -0.12 -0.02 -0.04 -0.04 1.22 0.99 1iv6A14 MET 427 H -0.28 0.55 -0.19 -0.55 8.47 8.01 1iv6A14 MET 427 HA -0.23 -0.02 0.41 -0.75 4.52 3.93 1iv6A14 MET 427 HB2 -0.36 0.07 0.13 -0.04 2.15 1.96 1iv6A14 MET 427 HB3 -0.70 0.06 0.11 -0.04 2.03 1.46 1iv6A14 MET 427 HG2 -0.30 -0.03 -0.02 -0.04 2.63 2.23 1iv6A14 MET 427 HG3 -0.22 -0.04 0.04 -0.04 2.56 2.29 1iv6A14 MET 427 HE3 -0.77 0.01 -0.10 -0.04 2.10 1.20 1iv6A14 LYS 428 H -0.45 0.67 -0.06 -0.55 8.42 8.04 1iv6A14 LYS 428 HA -0.28 -0.17 0.35 -0.75 4.32 3.47 1iv6A14 LYS 428 HB2 -0.25 0.10 0.11 -0.04 1.87 1.79 1iv6A14 LYS 428 HB3 -0.14 0.02 -0.07 -0.04 1.79 1.56 1iv6A14 LYS 428 HG2 -0.26 0.02 -0.06 -0.04 1.46 1.12 1iv6A14 LYS 428 HG3 -0.85 -0.05 -0.03 -0.04 1.46 0.48 1iv6A14 LYS 428 HD2 0.09 -0.06 -0.10 -0.04 1.69 1.58 1iv6A14 LYS 428 HD3 -0.11 -0.05 -0.12 -0.04 1.68 1.37 1iv6A14 LYS 428 HE2 0.03 -0.02 -0.08 -0.04 2.99 2.89 1iv6A14 LYS 428 HE3 0.02 0.19 -0.12 -0.04 2.99 3.03 1iv6A14 LYS 429 H -0.16 0.37 -0.44 -0.55 8.42 7.64 1iv6A14 LYS 429 HA -0.07 -0.04 0.32 -0.75 4.32 3.77 1iv6A14 LYS 429 HB2 -0.09 -0.00 0.19 -0.04 1.87 1.92 1iv6A14 LYS 429 HB3 -0.09 0.04 0.10 -0.04 1.79 1.80 1iv6A14 LYS 429 HG2 -0.05 0.00 -0.05 -0.04 1.46 1.32 1iv6A14 LYS 429 HG3 -0.05 -0.05 0.04 -0.04 1.46 1.36 1iv6A14 LYS 429 HD2 -0.04 -0.06 0.00 -0.04 1.69 1.55 1iv6A14 LYS 429 HD3 -0.06 -0.01 0.04 -0.04 1.68 1.60 1iv6A14 LYS 429 HE2 -0.05 -0.06 -0.01 -0.04 2.99 2.84 1iv6A14 LYS 429 HE3 -0.06 0.05 -0.06 -0.04 2.99 2.88 1iv6A14 LEU 430 H -0.11 0.19 -0.40 -0.55 8.37 7.51 1iv6A14 LEU 430 HA -0.05 0.08 0.63 -0.75 4.35 4.25 1iv6A14 LEU 430 HB2 -0.09 -0.04 0.21 -0.04 1.64 1.69 1iv6A14 LEU 430 HB3 -0.06 -0.01 0.13 -0.04 1.64 1.66 1iv6A14 LEU 430 HG -0.08 0.06 0.04 -0.04 1.64 1.62 1iv6A14 LEU 430 HD13 -0.06 -0.01 0.04 -0.04 0.93 0.86 1iv6A14 LEU 430 HD23 -0.04 0.00 -0.02 -0.04 0.89 0.78 1iv6A14 LYS 431 H -0.08 0.03 0.08 -0.55 8.42 7.90 1iv6A14 LYS 431 HA -0.07 0.25 0.49 -0.75 4.32 4.24 1iv6A14 LYS 431 HB2 -0.04 -0.07 0.01 -0.04 1.87 1.72 1iv6A14 LYS 431 HB3 -0.04 -0.04 0.16 -0.04 1.79 1.84 1iv6A14 LYS 431 HG2 -0.04 0.03 -0.34 -0.04 1.46 1.07 1iv6A14 LYS 431 HG3 -0.03 -0.09 -0.02 -0.04 1.46 1.29 1iv6A14 LYS 431 HD2 -0.04 0.26 0.27 -0.04 1.69 2.14 1iv6A14 LYS 431 HD3 -0.02 -0.06 0.07 -0.04 1.68 1.63 1iv6A14 LYS 431 HE2 -0.02 -0.07 0.03 -0.04 2.99 2.89 1iv6A14 LYS 431 HE3 -0.03 -0.01 0.06 -0.04 2.99 2.97 1iv6A14 LEU 432 H -0.14 0.26 0.12 -0.55 8.37 8.07 1iv6A14 LEU 432 HA -0.09 0.08 0.50 -0.75 4.35 4.09 1iv6A14 LEU 432 HB2 -0.25 0.08 -0.11 -0.04 1.64 1.32 1iv6A14 LEU 432 HB3 -0.16 -0.05 0.08 -0.04 1.64 1.47 1iv6A14 LEU 432 HG -0.12 -0.04 0.15 -0.04 1.64 1.59 1iv6A14 LEU 432 HD13 -0.12 -0.01 0.08 -0.04 0.93 0.84 1iv6A14 LEU 432 HD23 -0.06 -0.01 -0.02 -0.04 0.89 0.75 1iv6A14 ILE 433 H -0.15 0.27 -0.21 -0.55 8.25 7.60 1iv6A14 ILE 433 HA -0.03 0.10 0.52 -0.75 4.18 4.01 1iv6A14 ILE 433 HB -0.23 0.02 -0.10 -0.04 1.89 1.54 1iv6A14 ILE 433 HG12 -0.43 -0.10 -0.64 -0.04 1.49 0.28 1iv6A14 ILE 433 HG13 -0.88 -0.04 -0.13 -0.04 1.21 0.12 1iv6A14 ILE 433 HG23 0.22 0.03 -0.02 -0.04 0.93 1.12 1iv6A14 ILE 433 HD13 0.10 0.02 0.03 -0.04 0.88 0.99 1iv6A14 SER 434 H 0.04 0.09 -0.00 -0.55 8.46 8.04 1iv6A14 SER 434 HA 0.01 0.13 0.19 -0.75 4.49 4.06 1iv6A14 SER 434 HB2 0.03 0.03 0.06 -0.04 3.95 4.03 1iv6A14 SER 434 HB3 0.03 0.03 0.06 -0.04 3.93 4.00