============================================================================= 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 4.709 -22.667 6.000 -99.200 -91.000 TRP6 6 1.020 4.421 -24.729 4.820 -99.200 -91.000 TRP 8 1.040 16.059 -23.053 2.451 -99.200 -91.000 TRP6 8 1.020 17.216 -24.733 1.222 -99.200 -91.000 TYR 21 0.840 5.139 -37.056 -5.300 -99.200 -91.000 TRP 26 1.040 -3.185 -30.526 0.133 -99.200 -91.000 TRP6 26 1.020 -1.684 -29.059 -1.025 -99.200 -91.000 HIS 32 0.900 5.565 -40.012 -2.264 -99.200 -91.000 TYR 33 0.840 9.505 -35.005 -1.241 -99.200 -91.000 PHE 35 1.000 6.175 -30.269 3.641 -99.200 -91.000 TRP 47 1.040 0.073 -24.641 -4.041 -99.200 -91.000 TRP6 47 1.020 2.320 -24.538 -4.876 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iv6A9 ARG 378 H 0.01 0.12 -0.11 -0.55 8.46 7.92 1iv6A9 ARG 378 HA 0.01 -0.12 0.22 -0.75 4.34 3.70 1iv6A9 ARG 378 HB2 0.01 -0.00 0.07 -0.04 1.90 1.93 1iv6A9 ARG 378 HB3 0.01 0.01 0.13 -0.04 1.80 1.91 1iv6A9 ARG 378 HG2 0.01 0.01 -0.04 -0.04 1.67 1.61 1iv6A9 ARG 378 HG3 0.01 -0.04 -0.07 -0.04 1.67 1.52 1iv6A9 ARG 378 HD2 0.01 0.01 0.02 -0.04 3.22 3.21 1iv6A9 ARG 378 HD3 0.01 0.01 -0.01 -0.04 3.22 3.19 1iv6A9 LYS 379 H 0.01 -0.03 0.13 -0.55 8.42 7.97 1iv6A9 LYS 379 HA 0.00 0.13 0.28 -0.75 4.32 3.97 1iv6A9 LYS 379 HB2 -0.00 -0.01 0.17 -0.04 1.87 1.98 1iv6A9 LYS 379 HB3 0.00 0.24 0.10 -0.04 1.79 2.10 1iv6A9 LYS 379 HG2 0.00 -0.12 -0.29 -0.04 1.46 1.01 1iv6A9 LYS 379 HG3 0.00 -0.02 -0.19 -0.04 1.46 1.22 1iv6A9 LYS 379 HD2 -0.00 -0.01 -0.07 -0.04 1.69 1.58 1iv6A9 LYS 379 HD3 -0.00 -0.00 -0.02 -0.04 1.68 1.61 1iv6A9 LYS 379 HE2 -0.00 0.00 -0.03 -0.04 2.99 2.92 1iv6A9 LYS 379 HE3 -0.00 0.04 -0.01 -0.04 2.99 2.97 1iv6A9 ARG 380 H 0.02 -0.02 0.14 -0.55 8.46 8.04 1iv6A9 ARG 380 HA 0.02 0.05 0.49 -0.75 4.34 4.15 1iv6A9 ARG 380 HB2 0.03 0.00 0.16 -0.04 1.90 2.05 1iv6A9 ARG 380 HB3 0.05 0.04 -0.03 -0.04 1.80 1.82 1iv6A9 ARG 380 HG2 0.02 -0.09 0.08 -0.04 1.67 1.65 1iv6A9 ARG 380 HG3 0.03 0.05 0.04 -0.04 1.67 1.75 1iv6A9 ARG 380 HD2 0.04 0.01 0.01 -0.04 3.22 3.24 1iv6A9 ARG 380 HD3 0.02 -0.00 -0.03 -0.04 3.22 3.17 1iv6A9 GLN 381 H 0.01 0.14 0.17 -0.55 8.47 8.24 1iv6A9 GLN 381 HA -0.01 0.12 0.50 -0.75 4.36 4.22 1iv6A9 GLN 381 HB2 -0.12 -0.07 0.17 -0.04 2.15 2.09 1iv6A9 GLN 381 HB3 -0.12 -0.01 0.03 -0.04 2.02 1.87 1iv6A9 GLN 381 HG2 -0.04 0.06 -0.04 -0.04 2.40 2.34 1iv6A9 GLN 381 HG3 -0.04 0.09 0.11 -0.04 2.39 2.51 1iv6A9 GLN 381 HE21 -0.05 0.04 -0.02 -0.04 6.97 6.90 1iv6A9 GLN 381 HE22 -0.06 0.01 -0.04 -0.04 7.69 7.56 1iv6A9 ALA 382 H 0.05 0.35 0.13 -0.55 8.40 8.38 1iv6A9 ALA 382 HA 0.19 -0.02 0.34 -0.75 4.34 4.09 1iv6A9 ALA 382 HB3 0.09 0.02 0.06 -0.04 1.41 1.54 1iv6A9 TRP 383 H 0.53 0.07 0.19 -0.55 7.97 8.22 1iv6A9 TRP 383 HA 0.05 0.00 0.47 -0.75 4.62 4.38 1iv6A9 TRP 383 HB2 0.05 0.02 0.12 -0.04 3.23 3.38 1iv6A9 TRP 383 HB3 0.07 -0.03 0.04 -0.04 3.23 3.26 1iv6A9 TRP 383 HD1 0.01 0.01 0.11 -0.04 7.22 7.32 1iv6A9 TRP 383 HE1 -0.02 -0.01 0.00 -0.04 10.20 10.13 1iv6A9 TRP 383 HE3 0.13 -0.06 -0.24 -0.04 7.59 7.38 1iv6A9 TRP 383 HZ2 -0.13 -0.08 -0.23 -0.04 7.44 6.97 1iv6A9 TRP 383 HZ3 0.18 0.10 -0.07 -0.04 7.13 7.29 1iv6A9 TRP 383 HH2 -0.36 -0.02 -0.06 -0.04 7.19 6.71 1iv6A9 LEU 384 H 0.14 0.02 0.23 -0.55 8.37 8.21 1iv6A9 LEU 384 HA 0.21 0.26 0.74 -0.75 4.35 4.81 1iv6A9 LEU 384 HB2 0.28 -0.05 0.17 -0.04 1.64 2.00 1iv6A9 LEU 384 HB3 0.13 0.19 0.04 -0.04 1.64 1.96 1iv6A9 LEU 384 HG -0.04 -0.34 0.02 -0.04 1.64 1.25 1iv6A9 LEU 384 HD13 0.03 0.01 0.02 -0.04 0.93 0.95 1iv6A9 LEU 384 HD23 -0.03 0.05 0.05 -0.04 0.89 0.93 1iv6A9 TRP 385 H 0.49 0.24 0.15 -0.55 7.97 8.30 1iv6A9 TRP 385 HA 0.09 0.11 0.36 -0.75 4.62 4.42 1iv6A9 TRP 385 HB2 0.04 0.07 0.04 -0.04 3.23 3.34 1iv6A9 TRP 385 HB3 0.04 0.07 0.14 -0.04 3.23 3.44 1iv6A9 TRP 385 HD1 0.03 -0.05 0.14 -0.04 7.22 7.30 1iv6A9 TRP 385 HE1 0.01 0.07 0.03 -0.04 10.20 10.26 1iv6A9 TRP 385 HE3 0.01 0.01 -0.10 -0.04 7.59 7.47 1iv6A9 TRP 385 HZ2 -0.01 0.03 0.00 -0.04 7.44 7.43 1iv6A9 TRP 385 HZ3 -0.01 0.04 -0.03 -0.04 7.13 7.09 1iv6A9 TRP 385 HH2 -0.01 0.05 -0.01 -0.04 7.19 7.17 1iv6A9 GLU 386 H -1.28 0.13 -0.12 -0.55 8.60 6.78 1iv6A9 GLU 386 HA -1.15 0.13 0.34 -0.75 4.29 2.85 1iv6A9 GLU 386 HB2 -2.45 0.03 0.08 -0.04 2.09 -0.29 1iv6A9 GLU 386 HB3 -0.72 0.02 0.05 -0.04 1.99 1.30 1iv6A9 GLU 386 HG2 -0.53 0.05 -0.00 -0.04 2.34 1.81 1iv6A9 GLU 386 HG3 -0.85 -0.01 0.10 -0.04 2.34 1.53 1iv6A9 GLU 387 H -0.15 0.10 -0.25 -0.55 8.60 7.75 1iv6A9 GLU 387 HA -0.04 0.13 0.52 -0.75 4.29 4.15 1iv6A9 GLU 387 HB2 0.19 0.01 0.20 -0.04 2.09 2.45 1iv6A9 GLU 387 HB3 -0.04 0.02 0.07 -0.04 1.99 2.00 1iv6A9 GLU 387 HG2 -0.17 -0.01 0.05 -0.04 2.34 2.17 1iv6A9 GLU 387 HG3 -0.28 0.05 0.09 -0.04 2.34 2.16 1iv6A9 ASP 388 H 0.25 0.56 -0.04 -0.55 8.40 8.62 1iv6A9 ASP 388 HA 0.39 0.02 0.40 -0.75 4.63 4.68 1iv6A9 ASP 388 HB2 0.21 0.08 0.03 -0.04 2.71 2.99 1iv6A9 ASP 388 HB3 0.20 0.01 -0.02 -0.04 2.70 2.85 1iv6A9 LYS 389 H 0.04 0.51 -0.21 -0.55 8.42 8.21 1iv6A9 LYS 389 HA 0.08 0.03 0.40 -0.75 4.32 4.07 1iv6A9 LYS 389 HB2 0.05 -0.00 0.02 -0.04 1.87 1.90 1iv6A9 LYS 389 HB3 -0.29 -0.04 0.22 -0.04 1.79 1.65 1iv6A9 LYS 389 HG2 -0.19 0.05 -0.23 -0.04 1.46 1.05 1iv6A9 LYS 389 HG3 0.00 -0.02 -0.04 -0.04 1.46 1.36 1iv6A9 LYS 389 HD2 0.29 -0.01 -0.05 -0.04 1.69 1.88 1iv6A9 LYS 389 HD3 -0.70 -0.08 -0.05 -0.04 1.68 0.81 1iv6A9 LYS 389 HE2 -0.02 0.02 -0.05 -0.04 2.99 2.90 1iv6A9 LYS 389 HE3 0.17 -0.00 -0.03 -0.04 2.99 3.09 1iv6A9 ASN 390 H -0.14 0.51 -0.15 -0.55 8.53 8.20 1iv6A9 ASN 390 HA -0.33 0.03 0.38 -0.75 4.76 4.09 1iv6A9 ASN 390 HB2 -0.46 0.05 0.17 -0.04 2.88 2.60 1iv6A9 ASN 390 HB3 -0.34 0.04 0.24 -0.04 2.79 2.69 1iv6A9 ASN 390 HD21 -1.23 -0.05 -0.04 -0.04 7.03 5.67 1iv6A9 ASN 390 HD22 -1.29 0.05 -0.38 -0.04 7.74 6.08 1iv6A9 LEU 391 H 0.36 0.60 -0.12 -0.55 8.37 8.67 1iv6A9 LEU 391 HA 0.52 -0.01 0.32 -0.75 4.35 4.42 1iv6A9 LEU 391 HB2 0.73 0.07 0.12 -0.04 1.64 2.51 1iv6A9 LEU 391 HB3 0.40 0.07 0.17 -0.04 1.64 2.24 1iv6A9 LEU 391 HG 0.21 -0.00 -0.17 -0.04 1.64 1.64 1iv6A9 LEU 391 HD13 0.17 -0.01 0.01 -0.04 0.93 1.07 1iv6A9 LEU 391 HD23 0.12 -0.01 -0.03 -0.04 0.89 0.93 1iv6A9 ARG 392 H 0.24 0.65 -0.15 -0.55 8.46 8.64 1iv6A9 ARG 392 HA 0.06 -0.04 0.35 -0.75 4.34 3.96 1iv6A9 ARG 392 HB2 0.38 0.00 0.12 -0.04 1.90 2.36 1iv6A9 ARG 392 HB3 0.16 0.12 0.18 -0.04 1.80 2.21 1iv6A9 ARG 392 HG2 0.14 0.02 -0.20 -0.04 1.67 1.59 1iv6A9 ARG 392 HG3 0.37 -0.06 -0.00 -0.04 1.67 1.94 1iv6A9 ARG 392 HD2 0.15 -0.02 -0.04 -0.04 3.22 3.28 1iv6A9 ARG 392 HD3 0.21 -0.03 -0.03 -0.04 3.22 3.34 1iv6A9 SER 393 H 0.02 0.60 -0.13 -0.55 8.46 8.40 1iv6A9 SER 393 HA -0.04 -0.01 0.37 -0.75 4.49 4.05 1iv6A9 SER 393 HB2 -0.09 0.02 0.11 -0.04 3.95 3.95 1iv6A9 SER 393 HB3 -0.20 0.09 0.17 -0.04 3.93 3.95 1iv6A9 GLY 394 H 0.04 0.69 -0.12 -0.55 8.43 8.50 1iv6A9 GLY 394 HA2 0.21 0.01 0.33 -0.51 4.01 4.05 1iv6A9 GLY 394 HA3 0.28 0.04 0.29 -0.51 4.01 4.12 1iv6A9 VAL 395 H -0.13 0.68 -0.03 -0.55 8.24 8.22 1iv6A9 VAL 395 HA -0.31 0.06 0.15 -0.75 4.13 3.27 1iv6A9 VAL 395 HB -0.80 0.11 0.08 -0.04 2.12 1.48 1iv6A9 VAL 395 HG13 -0.65 -0.03 -0.20 -0.04 0.97 0.05 1iv6A9 VAL 395 HG23 -0.80 -0.02 -0.03 -0.04 0.95 0.06 1iv6A9 ARG 396 H -0.15 0.63 -0.17 -0.55 8.46 8.23 1iv6A9 ARG 396 HA -0.07 -0.02 0.41 -0.75 4.34 3.91 1iv6A9 ARG 396 HB2 -0.06 0.12 0.12 -0.04 1.90 2.04 1iv6A9 ARG 396 HB3 -0.03 -0.04 0.02 -0.04 1.80 1.70 1iv6A9 ARG 396 HG2 0.06 -0.05 0.01 -0.04 1.67 1.64 1iv6A9 ARG 396 HG3 0.04 0.07 0.05 -0.04 1.67 1.79 1iv6A9 ARG 396 HD2 0.13 -0.08 -0.04 -0.04 3.22 3.19 1iv6A9 ARG 396 HD3 0.05 0.01 -0.10 -0.04 3.22 3.15 1iv6A9 LYS 397 H -0.24 0.52 -0.17 -0.55 8.42 7.98 1iv6A9 LYS 397 HA -0.25 0.03 0.56 -0.75 4.32 3.90 1iv6A9 LYS 397 HB2 -0.85 0.08 0.13 -0.04 1.87 1.18 1iv6A9 LYS 397 HB3 -0.88 -0.07 0.00 -0.04 1.79 0.80 1iv6A9 LYS 397 HG2 -0.20 -0.06 0.01 -0.04 1.46 1.17 1iv6A9 LYS 397 HG3 -0.19 0.07 0.04 -0.04 1.46 1.34 1iv6A9 LYS 397 HD2 -0.08 -0.07 -0.03 -0.04 1.69 1.47 1iv6A9 LYS 397 HD3 -0.12 0.00 -0.13 -0.04 1.68 1.39 1iv6A9 LYS 397 HE2 -0.30 0.02 -0.04 -0.04 2.99 2.62 1iv6A9 LYS 397 HE3 -0.11 -0.02 -0.01 -0.04 2.99 2.80 1iv6A9 TYR 398 H -0.28 0.68 0.06 -0.55 8.29 8.19 1iv6A9 TYR 398 HA -0.07 0.12 0.78 -0.75 4.56 4.64 1iv6A9 TYR 398 HB2 -0.07 0.03 -0.01 -0.04 3.06 2.97 1iv6A9 TYR 398 HB3 -0.04 -0.10 0.13 -0.04 2.98 2.93 1iv6A9 TYR 398 HD2 -0.02 0.01 -0.11 -0.04 7.15 6.99 1iv6A9 TYR 398 HE2 -0.21 -0.01 -0.06 -0.04 6.85 6.53 1iv6A9 GLY 399 H -0.11 0.33 -0.16 -0.55 8.43 7.95 1iv6A9 GLY 399 HA2 -0.12 0.02 0.38 -0.51 4.01 3.79 1iv6A9 GLY 399 HA3 -0.10 0.07 0.47 -0.51 4.01 3.94 1iv6A9 GLU 400 H -0.17 0.12 0.13 -0.55 8.60 8.13 1iv6A9 GLU 400 HA -0.75 0.02 0.51 -0.75 4.29 3.32 1iv6A9 GLU 400 HB2 -0.10 0.06 0.08 -0.04 2.09 2.08 1iv6A9 GLU 400 HB3 -0.06 0.05 0.02 -0.04 1.99 1.96 1iv6A9 GLU 400 HG2 0.02 -0.10 0.05 -0.04 2.34 2.27 1iv6A9 GLU 400 HG3 -0.26 -0.01 0.05 -0.04 2.34 2.08 1iv6A9 GLY 401 H -1.27 0.10 0.12 -0.55 8.43 6.84 1iv6A9 GLY 401 HA2 -0.36 -0.04 0.33 -0.51 4.01 3.43 1iv6A9 GLY 401 HA3 -0.20 0.16 0.44 -0.51 4.01 3.90 1iv6A9 ASN 402 H -1.09 0.16 -0.36 -0.55 8.53 6.68 1iv6A9 ASN 402 HA -0.24 0.12 0.72 -0.75 4.76 4.61 1iv6A9 ASN 402 HB2 -0.25 0.29 -0.02 -0.04 2.88 2.86 1iv6A9 ASN 402 HB3 -0.14 -0.12 0.15 -0.04 2.79 2.63 1iv6A9 ASN 402 HD21 -0.13 0.54 0.11 -0.04 7.03 7.50 1iv6A9 ASN 402 HD22 -0.11 -0.09 -0.06 -0.04 7.74 7.44 1iv6A9 TRP 403 H -0.59 0.23 -0.17 -0.55 7.97 6.89 1iv6A9 TRP 403 HA -0.00 0.11 0.40 -0.75 4.62 4.37 1iv6A9 TRP 403 HB2 -0.02 0.00 0.07 -0.04 3.23 3.24 1iv6A9 TRP 403 HB3 -0.03 0.03 0.11 -0.04 3.23 3.30 1iv6A9 TRP 403 HD1 -0.01 0.05 -0.01 -0.04 7.22 7.21 1iv6A9 TRP 403 HE1 0.00 0.10 0.04 -0.04 10.20 10.29 1iv6A9 TRP 403 HE3 -0.08 0.02 -0.06 -0.04 7.59 7.43 1iv6A9 TRP 403 HZ2 0.03 0.10 0.05 -0.04 7.44 7.58 1iv6A9 TRP 403 HZ3 -0.34 0.09 -0.08 -0.04 7.13 6.75 1iv6A9 TRP 403 HH2 -0.44 0.09 -0.01 -0.04 7.19 6.79 1iv6A9 SER 404 H 0.05 0.09 -0.33 -0.55 8.46 7.72 1iv6A9 SER 404 HA 0.04 0.06 0.35 -0.75 4.49 4.19 1iv6A9 SER 404 HB2 -0.04 0.02 0.03 -0.04 3.95 3.92 1iv6A9 SER 404 HB3 -0.03 0.08 -0.01 -0.04 3.93 3.92 1iv6A9 LYS 405 H -0.06 0.16 -0.25 -0.55 8.42 7.71 1iv6A9 LYS 405 HA -0.22 0.05 0.42 -0.75 4.32 3.82 1iv6A9 LYS 405 HB2 -0.04 0.20 0.16 -0.04 1.87 2.15 1iv6A9 LYS 405 HB3 -0.18 0.03 0.00 -0.04 1.79 1.60 1iv6A9 LYS 405 HG2 -0.09 -0.14 0.03 -0.04 1.46 1.22 1iv6A9 LYS 405 HG3 -0.07 0.12 0.07 -0.04 1.46 1.54 1iv6A9 LYS 405 HD2 -0.18 -0.03 0.03 -0.04 1.69 1.46 1iv6A9 LYS 405 HD3 -0.08 -0.02 0.00 -0.04 1.68 1.54 1iv6A9 LYS 405 HE2 -0.04 0.04 0.03 -0.04 2.99 2.98 1iv6A9 LYS 405 HE3 -0.36 0.03 0.02 -0.04 2.99 2.64 1iv6A9 ILE 406 H 0.08 0.39 -0.09 -0.55 8.25 8.07 1iv6A9 ILE 406 HA 0.37 0.05 0.33 -0.75 4.18 4.18 1iv6A9 ILE 406 HB 0.34 -0.05 0.12 -0.04 1.89 2.27 1iv6A9 ILE 406 HG12 -0.04 0.01 -0.22 -0.04 1.49 1.20 1iv6A9 ILE 406 HG13 0.15 -0.05 -0.12 -0.04 1.21 1.15 1iv6A9 ILE 406 HG23 0.52 0.00 -0.10 -0.04 0.93 1.31 1iv6A9 ILE 406 HD13 0.18 0.01 -0.29 -0.04 0.88 0.73 1iv6A9 LEU 407 H 0.18 0.59 -0.05 -0.55 8.37 8.55 1iv6A9 LEU 407 HA 0.35 0.24 0.47 -0.75 4.35 4.65 1iv6A9 LEU 407 HB2 0.12 -0.04 0.07 -0.04 1.64 1.75 1iv6A9 LEU 407 HB3 0.11 -0.11 0.08 -0.04 1.64 1.69 1iv6A9 LEU 407 HG 0.06 0.18 0.14 -0.04 1.64 1.98 1iv6A9 LEU 407 HD13 0.02 -0.01 -0.18 -0.04 0.93 0.72 1iv6A9 LEU 407 HD23 0.08 -0.06 -0.09 -0.04 0.89 0.77 1iv6A9 LEU 408 H -0.03 0.39 -0.28 -0.55 8.37 7.90 1iv6A9 LEU 408 HA -0.09 -0.02 0.42 -0.75 4.35 3.91 1iv6A9 LEU 408 HB2 -0.16 -0.02 0.12 -0.04 1.64 1.54 1iv6A9 LEU 408 HB3 -0.40 0.03 0.20 -0.04 1.64 1.43 1iv6A9 LEU 408 HG -0.21 -0.02 0.00 -0.04 1.64 1.37 1iv6A9 LEU 408 HD13 -0.18 -0.03 -0.03 -0.04 0.93 0.65 1iv6A9 LEU 408 HD23 -0.67 -0.00 -0.21 -0.04 0.89 -0.03 1iv6A9 HIS 409 H -0.24 0.62 -0.01 -0.55 8.41 8.23 1iv6A9 HIS 409 HA -0.28 0.01 0.48 -0.75 4.63 4.08 1iv6A9 HIS 409 HB2 -0.39 0.09 0.10 -0.04 3.26 3.02 1iv6A9 HIS 409 HB3 -0.75 -0.07 0.02 -0.04 3.20 2.35 1iv6A9 HIS 409 HD2 -1.05 -0.03 -0.04 -0.04 6.97 5.80 1iv6A9 HIS 409 HE1 -0.23 -0.03 -0.02 -0.04 7.75 7.43 1iv6A9 TYR 410 H 0.10 0.54 -0.14 -0.55 8.29 8.24 1iv6A9 TYR 410 HA -0.01 0.06 0.81 -0.75 4.56 4.67 1iv6A9 TYR 410 HB2 0.02 0.01 0.00 -0.04 3.06 3.05 1iv6A9 TYR 410 HB3 -0.22 -0.02 -0.01 -0.04 2.98 2.69 1iv6A9 TYR 410 HD2 0.10 0.00 0.01 -0.04 7.15 7.22 1iv6A9 TYR 410 HE2 0.08 -0.02 -0.07 -0.04 6.85 6.80 1iv6A9 LYS 411 H 0.05 0.10 0.13 -0.55 8.42 8.15 1iv6A9 LYS 411 HA 0.17 0.13 0.68 -0.75 4.32 4.55 1iv6A9 LYS 411 HB2 0.03 0.06 0.07 -0.04 1.87 1.99 1iv6A9 LYS 411 HB3 -0.01 -0.04 0.09 -0.04 1.79 1.79 1iv6A9 LYS 411 HG2 0.01 0.17 -0.05 -0.04 1.46 1.55 1iv6A9 LYS 411 HG3 0.06 -0.06 0.10 -0.04 1.46 1.52 1iv6A9 LYS 411 HD2 0.01 -0.00 0.02 -0.04 1.69 1.68 1iv6A9 LYS 411 HD3 -0.00 -0.04 -0.00 -0.04 1.68 1.59 1iv6A9 LYS 411 HE2 -0.00 0.09 0.03 -0.04 2.99 3.06 1iv6A9 LYS 411 HE3 0.01 -0.03 0.03 -0.04 2.99 2.95 1iv6A9 PHE 412 H 0.24 0.15 0.14 -0.55 8.34 8.32 1iv6A9 PHE 412 HA -0.11 0.17 0.70 -0.75 4.62 4.63 1iv6A9 PHE 412 HB2 -0.10 -0.05 0.05 -0.04 3.15 3.00 1iv6A9 PHE 412 HB3 -0.30 -0.19 0.15 -0.04 3.06 2.68 1iv6A9 PHE 412 HD2 -0.06 -0.03 -0.04 -0.04 7.28 7.11 1iv6A9 PHE 412 HE2 0.27 0.15 -0.12 -0.04 7.38 7.64 1iv6A9 PHE 412 HZ 0.23 0.00 -0.25 -0.04 7.32 7.26 1iv6A9 ASN 413 H -0.11 0.07 0.10 -0.55 8.53 8.05 1iv6A9 ASN 413 HA -0.07 0.14 0.42 -0.75 4.76 4.49 1iv6A9 ASN 413 HB2 -0.24 -0.12 0.12 -0.04 2.88 2.60 1iv6A9 ASN 413 HB3 -0.12 0.09 0.03 -0.04 2.79 2.75 1iv6A9 ASN 413 HD21 -0.11 0.06 -0.03 -0.04 7.03 6.91 1iv6A9 ASN 413 HD22 -0.13 -0.03 -0.00 -0.04 7.74 7.54 1iv6A9 ASN 414 H -0.15 0.01 -0.14 -0.55 8.53 7.70 1iv6A9 ASN 414 HA -0.03 0.14 0.32 -0.75 4.76 4.44 1iv6A9 ASN 414 HB2 -0.04 0.22 -0.00 -0.04 2.88 3.02 1iv6A9 ASN 414 HB3 -0.06 -0.05 0.04 -0.04 2.79 2.67 1iv6A9 ASN 414 HD21 -0.01 0.09 0.06 -0.04 7.03 7.13 1iv6A9 ASN 414 HD22 -0.01 -0.02 -0.01 -0.04 7.74 7.65 1iv6A9 ARG 415 H -0.06 0.22 -0.03 -0.55 8.46 8.03 1iv6A9 ARG 415 HA -0.05 0.11 0.83 -0.75 4.34 4.48 1iv6A9 ARG 415 HB2 -0.33 0.07 0.12 -0.04 1.90 1.72 1iv6A9 ARG 415 HB3 -0.01 0.01 -0.01 -0.04 1.80 1.75 1iv6A9 ARG 415 HG2 -0.31 -0.22 -0.02 -0.04 1.67 1.08 1iv6A9 ARG 415 HG3 -1.03 0.07 -0.00 -0.04 1.67 0.67 1iv6A9 ARG 415 HD2 -0.35 0.06 -0.06 -0.04 3.22 2.83 1iv6A9 ARG 415 HD3 -0.30 0.08 -0.41 -0.04 3.22 2.56 1iv6A9 THR 416 H -0.02 0.14 0.16 -0.55 8.28 8.01 1iv6A9 THR 416 HA -0.02 0.24 0.51 -0.75 4.39 4.36 1iv6A9 THR 416 HB -0.02 -0.01 0.17 -0.04 4.32 4.42 1iv6A9 THR 416 HG23 -0.01 0.08 0.02 -0.04 1.22 1.26 1iv6A9 SER 417 H -0.01 0.24 0.15 -0.55 8.46 8.29 1iv6A9 SER 417 HA -0.04 0.10 0.39 -0.75 4.49 4.19 1iv6A9 SER 417 HB2 0.02 0.01 0.13 -0.04 3.95 4.06 1iv6A9 SER 417 HB3 0.11 0.03 0.03 -0.04 3.93 4.05 1iv6A9 VAL 418 H -0.07 0.09 -0.14 -0.55 8.24 7.58 1iv6A9 VAL 418 HA -0.15 0.12 0.39 -0.75 4.13 3.74 1iv6A9 VAL 418 HB -0.05 -0.03 0.04 -0.04 2.12 2.03 1iv6A9 VAL 418 HG13 -0.05 0.03 -0.04 -0.04 0.97 0.87 1iv6A9 VAL 418 HG23 -0.02 0.02 0.04 -0.04 0.95 0.95 1iv6A9 MET 419 H -0.07 -0.01 -0.32 -0.55 8.47 7.52 1iv6A9 MET 419 HA -0.01 0.09 0.38 -0.75 4.52 4.22 1iv6A9 MET 419 HB2 0.02 -0.15 0.20 -0.04 2.15 2.18 1iv6A9 MET 419 HB3 0.12 0.04 0.08 -0.04 2.03 2.22 1iv6A9 MET 419 HG2 0.18 0.06 0.08 -0.04 2.63 2.91 1iv6A9 MET 419 HG3 0.35 0.01 0.04 -0.04 2.56 2.92 1iv6A9 MET 419 HE3 0.02 0.01 0.09 -0.04 2.10 2.18 1iv6A9 LEU 420 H -0.16 0.68 -0.12 -0.55 8.37 8.22 1iv6A9 LEU 420 HA -0.10 0.01 0.36 -0.75 4.35 3.87 1iv6A9 LEU 420 HB2 -0.46 0.04 0.14 -0.04 1.64 1.32 1iv6A9 LEU 420 HB3 -0.29 -0.01 -0.01 -0.04 1.64 1.30 1iv6A9 LEU 420 HG -0.18 -0.07 -0.10 -0.04 1.64 1.25 1iv6A9 LEU 420 HD13 -0.06 0.00 -0.18 -0.04 0.93 0.65 1iv6A9 LEU 420 HD23 -0.81 0.00 -0.04 -0.04 0.89 -0.00 1iv6A9 LYS 421 H -0.97 0.54 -0.13 -0.55 8.42 7.31 1iv6A9 LYS 421 HA -1.52 -0.00 0.39 -0.75 4.32 2.43 1iv6A9 LYS 421 HB2 -1.40 -0.02 0.14 -0.04 1.87 0.54 1iv6A9 LYS 421 HB3 -0.47 0.09 0.17 -0.04 1.79 1.53 1iv6A9 LYS 421 HG2 -0.01 -0.03 -0.02 -0.04 1.46 1.36 1iv6A9 LYS 421 HG3 0.25 -0.04 0.02 -0.04 1.46 1.65 1iv6A9 LYS 421 HD2 0.07 0.02 -0.04 -0.04 1.69 1.70 1iv6A9 LYS 421 HD3 -0.02 -0.02 -0.02 -0.04 1.68 1.57 1iv6A9 LYS 421 HE2 -0.14 0.08 -0.06 -0.04 2.99 2.83 1iv6A9 LYS 421 HE3 -0.07 -0.04 -0.32 -0.04 2.99 2.52 1iv6A9 ASP 422 H -0.31 0.65 -0.09 -0.55 8.40 8.11 1iv6A9 ASP 422 HA -0.13 0.01 0.42 -0.75 4.63 4.18 1iv6A9 ASP 422 HB2 -0.11 0.04 0.13 -0.04 2.71 2.73 1iv6A9 ASP 422 HB3 -0.13 0.03 0.17 -0.04 2.70 2.73 1iv6A9 ARG 423 H -0.35 0.68 -0.07 -0.55 8.46 8.16 1iv6A9 ARG 423 HA -0.43 0.00 0.43 -0.75 4.34 3.59 1iv6A9 ARG 423 HB2 -1.17 0.08 0.14 -0.04 1.90 0.91 1iv6A9 ARG 423 HB3 -1.03 0.07 0.14 -0.04 1.80 0.94 1iv6A9 ARG 423 HG2 -1.97 -0.03 0.05 -0.04 1.67 -0.32 1iv6A9 ARG 423 HG3 -2.58 -0.03 -0.02 -0.04 1.67 -1.00 1iv6A9 ARG 423 HD2 -0.44 0.03 -0.24 -0.04 3.22 2.52 1iv6A9 ARG 423 HD3 -0.47 -0.03 0.08 -0.04 3.22 2.76 1iv6A9 TRP 424 H -0.17 0.56 -0.06 -0.55 7.97 7.74 1iv6A9 TRP 424 HA -0.14 -0.02 0.37 -0.75 4.62 4.08 1iv6A9 TRP 424 HB2 -0.06 0.01 0.11 -0.04 3.23 3.25 1iv6A9 TRP 424 HB3 -0.08 0.10 0.12 -0.04 3.23 3.33 1iv6A9 TRP 424 HD1 0.26 0.02 -0.12 -0.04 7.22 7.34 1iv6A9 TRP 424 HE1 0.11 0.03 -0.03 -0.04 10.20 10.27 1iv6A9 TRP 424 HE3 0.04 -0.03 -0.06 -0.04 7.59 7.50 1iv6A9 TRP 424 HZ2 0.05 0.05 -0.06 -0.04 7.44 7.44 1iv6A9 TRP 424 HZ3 0.07 -0.00 -0.04 -0.04 7.13 7.11 1iv6A9 TRP 424 HH2 0.05 0.03 -0.03 -0.04 7.19 7.20 1iv6A9 ARG 425 H -0.04 0.46 -0.32 -0.55 8.46 8.00 1iv6A9 ARG 425 HA -0.02 0.01 0.46 -0.75 4.34 4.03 1iv6A9 ARG 425 HB2 0.01 0.04 0.09 -0.04 1.90 2.01 1iv6A9 ARG 425 HB3 -0.07 0.07 0.24 -0.04 1.80 2.01 1iv6A9 ARG 425 HG2 -0.04 0.00 -0.16 -0.04 1.67 1.43 1iv6A9 ARG 425 HG3 0.01 -0.02 0.03 -0.04 1.67 1.64 1iv6A9 ARG 425 HD2 -0.00 0.00 -0.02 -0.04 3.22 3.16 1iv6A9 ARG 425 HD3 0.01 -0.02 -0.03 -0.04 3.22 3.14 1iv6A9 THR 426 H -0.14 0.67 0.10 -0.55 8.28 8.36 1iv6A9 THR 426 HA -0.10 0.02 0.42 -0.75 4.39 3.98 1iv6A9 THR 426 HB -0.16 0.04 0.19 -0.04 4.32 4.35 1iv6A9 THR 426 HG23 -0.08 -0.01 -0.03 -0.04 1.22 1.06 1iv6A9 MET 427 H -0.22 0.60 -0.06 -0.55 8.47 8.25 1iv6A9 MET 427 HA -0.18 -0.01 0.37 -0.75 4.52 3.94 1iv6A9 MET 427 HB2 -0.23 0.01 0.09 -0.04 2.15 1.98 1iv6A9 MET 427 HB3 -0.38 0.05 0.13 -0.04 2.03 1.79 1iv6A9 MET 427 HG2 -0.26 -0.04 -0.09 -0.04 2.63 2.21 1iv6A9 MET 427 HG3 -0.15 -0.03 -0.01 -0.04 2.56 2.32 1iv6A9 MET 427 HE3 -1.43 0.02 -0.09 -0.04 2.10 0.56 1iv6A9 LYS 428 H -0.46 0.65 -0.14 -0.55 8.42 7.92 1iv6A9 LYS 428 HA -0.41 -0.16 0.47 -0.75 4.32 3.47 1iv6A9 LYS 428 HB2 -0.93 -0.01 0.17 -0.04 1.87 1.05 1iv6A9 LYS 428 HB3 -0.31 0.08 0.21 -0.04 1.79 1.74 1iv6A9 LYS 428 HG2 -0.13 0.05 -0.16 -0.04 1.46 1.18 1iv6A9 LYS 428 HG3 -0.23 -0.09 0.08 -0.04 1.46 1.18 1iv6A9 LYS 428 HD2 0.04 0.03 -0.02 -0.04 1.69 1.69 1iv6A9 LYS 428 HD3 0.01 -0.04 -0.00 -0.04 1.68 1.60 1iv6A9 LYS 428 HE2 0.09 0.02 -0.04 -0.04 2.99 3.02 1iv6A9 LYS 428 HE3 0.04 0.02 -0.02 -0.04 2.99 2.99 1iv6A9 LYS 429 H -0.16 0.65 -0.03 -0.55 8.42 8.33 1iv6A9 LYS 429 HA -0.07 0.00 0.40 -0.75 4.32 3.90 1iv6A9 LYS 429 HB2 -0.08 0.07 0.20 -0.04 1.87 2.01 1iv6A9 LYS 429 HB3 -0.06 -0.04 0.00 -0.04 1.79 1.66 1iv6A9 LYS 429 HG2 -0.04 -0.03 0.05 -0.04 1.46 1.40 1iv6A9 LYS 429 HG3 -0.06 0.08 0.10 -0.04 1.46 1.54 1iv6A9 LYS 429 HD2 -0.05 -0.03 -0.08 -0.04 1.69 1.49 1iv6A9 LYS 429 HD3 -0.03 -0.01 -0.01 -0.04 1.68 1.58 1iv6A9 LYS 429 HE2 -0.01 0.01 -0.00 -0.04 2.99 2.94 1iv6A9 LYS 429 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.90 1iv6A9 LEU 430 H -0.11 0.52 -0.08 -0.55 8.37 8.16 1iv6A9 LEU 430 HA -0.06 0.07 0.55 -0.75 4.35 4.15 1iv6A9 LEU 430 HB2 -0.06 -0.05 0.08 -0.04 1.64 1.57 1iv6A9 LEU 430 HB3 -0.08 -0.00 0.12 -0.04 1.64 1.63 1iv6A9 LEU 430 HG -0.04 0.02 0.02 -0.04 1.64 1.59 1iv6A9 LEU 430 HD13 -0.04 -0.02 -0.01 -0.04 0.93 0.81 1iv6A9 LEU 430 HD23 -0.05 -0.00 -0.21 -0.04 0.89 0.59 1iv6A9 LYS 431 H -0.12 0.49 0.11 -0.55 8.42 8.33 1iv6A9 LYS 431 HA -0.07 0.03 0.45 -0.75 4.32 3.97 1iv6A9 LYS 431 HB2 -0.12 -0.05 0.16 -0.04 1.87 1.82 1iv6A9 LYS 431 HB3 -0.16 -0.05 0.00 -0.04 1.79 1.54 1iv6A9 LYS 431 HG2 -0.07 -0.00 -0.12 -0.04 1.46 1.22 1iv6A9 LYS 431 HG3 -0.05 0.00 0.03 -0.04 1.46 1.39 1iv6A9 LYS 431 HD2 -0.09 -0.03 -0.04 -0.04 1.69 1.48 1iv6A9 LYS 431 HD3 -0.04 -0.03 -0.04 -0.04 1.68 1.53 1iv6A9 LYS 431 HE2 -0.02 -0.05 -0.02 -0.04 2.99 2.85 1iv6A9 LYS 431 HE3 -0.03 0.01 -0.02 -0.04 2.99 2.92 1iv6A9 LEU 432 H -0.14 0.35 -0.05 -0.55 8.37 7.98 1iv6A9 LEU 432 HA -0.10 0.10 0.38 -0.75 4.35 3.99 1iv6A9 LEU 432 HB2 -0.05 0.09 -0.18 -0.04 1.64 1.46 1iv6A9 LEU 432 HB3 -0.05 0.10 0.15 -0.04 1.64 1.80 1iv6A9 LEU 432 HG -0.03 -0.02 0.01 -0.04 1.64 1.56 1iv6A9 LEU 432 HD13 -0.04 -0.01 0.01 -0.04 0.93 0.86 1iv6A9 LEU 432 HD23 -0.02 -0.02 0.01 -0.04 0.89 0.82 1iv6A9 ILE 433 H -0.19 0.03 0.05 -0.55 8.25 7.60 1iv6A9 ILE 433 HA -0.06 0.07 0.31 -0.75 4.18 3.74 1iv6A9 ILE 433 HB -0.32 -0.02 0.04 -0.04 1.89 1.55 1iv6A9 ILE 433 HG12 0.00 -0.08 0.05 -0.04 1.49 1.42 1iv6A9 ILE 433 HG13 -0.09 0.03 -0.03 -0.04 1.21 1.08 1iv6A9 ILE 433 HG23 -0.08 0.00 -0.14 -0.04 0.93 0.67 1iv6A9 ILE 433 HD13 -0.01 -0.00 -0.04 -0.04 0.88 0.78 1iv6A9 SER 434 H 0.01 0.08 0.05 -0.55 8.46 8.06 1iv6A9 SER 434 HA 0.03 0.02 0.19 -0.75 4.49 3.97 1iv6A9 SER 434 HB2 0.08 -0.07 -0.17 -0.04 3.95 3.75 1iv6A9 SER 434 HB3 0.05 0.18 0.03 -0.04 3.93 4.15