============================================================================= 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 4.811 -22.896 6.481 -99.200 -91.000 TRP6 6 1.020 4.568 -24.848 5.116 -99.200 -91.000 TRP 8 1.040 15.554 -21.153 1.773 -99.200 -91.000 TRP6 8 1.020 16.969 -22.982 2.409 -99.200 -91.000 TYR 21 0.840 5.361 -36.855 -5.068 -99.200 -91.000 TRP 26 1.040 -3.301 -30.246 0.108 -99.200 -91.000 TRP6 26 1.020 -2.018 -28.659 -1.150 -99.200 -91.000 HIS 32 0.900 5.038 -39.727 -2.671 -99.200 -91.000 TYR 33 0.840 9.110 -34.660 -2.070 -99.200 -91.000 PHE 35 1.000 6.289 -30.439 3.922 -99.200 -91.000 TRP 47 1.040 -0.172 -24.252 -3.747 -99.200 -91.000 TRP6 47 1.020 2.167 -24.187 -4.280 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iv6A1 ARG 378 H -0.00 0.06 0.03 -0.55 8.46 8.00 1iv6A1 ARG 378 HA -0.01 -0.07 0.18 -0.75 4.34 3.69 1iv6A1 ARG 378 HB2 -0.01 -0.03 0.08 -0.04 1.90 1.90 1iv6A1 ARG 378 HB3 -0.01 0.02 -0.01 -0.04 1.80 1.76 1iv6A1 ARG 378 HG2 -0.01 -0.00 0.02 -0.04 1.67 1.64 1iv6A1 ARG 378 HG3 -0.01 -0.01 0.03 -0.04 1.67 1.64 1iv6A1 ARG 378 HD2 -0.01 -0.01 0.01 -0.04 3.22 3.17 1iv6A1 ARG 378 HD3 -0.01 0.00 -0.00 -0.04 3.22 3.17 1iv6A1 LYS 379 H -0.01 0.04 0.05 -0.55 8.42 7.95 1iv6A1 LYS 379 HA -0.00 -0.02 0.34 -0.75 4.32 3.89 1iv6A1 LYS 379 HB2 -0.00 -0.01 0.11 -0.04 1.87 1.93 1iv6A1 LYS 379 HB3 -0.01 -0.03 0.08 -0.04 1.79 1.80 1iv6A1 LYS 379 HG2 -0.00 0.12 -0.26 -0.04 1.46 1.28 1iv6A1 LYS 379 HG3 0.00 -0.04 0.02 -0.04 1.46 1.39 1iv6A1 LYS 379 HD2 -0.00 -0.03 -0.00 -0.04 1.69 1.61 1iv6A1 LYS 379 HD3 0.00 0.02 -0.01 -0.04 1.68 1.64 1iv6A1 LYS 379 HE2 0.00 -0.02 0.02 -0.04 2.99 2.95 1iv6A1 LYS 379 HE3 0.00 -0.00 0.01 -0.04 2.99 2.96 1iv6A1 ARG 380 H 0.00 0.04 0.17 -0.55 8.46 8.12 1iv6A1 ARG 380 HA 0.01 0.04 0.42 -0.75 4.34 4.06 1iv6A1 ARG 380 HB2 0.01 0.03 0.13 -0.04 1.90 2.03 1iv6A1 ARG 380 HB3 0.02 -0.04 0.12 -0.04 1.80 1.86 1iv6A1 ARG 380 HG2 0.04 0.03 -0.38 -0.04 1.67 1.32 1iv6A1 ARG 380 HG3 0.04 -0.01 0.00 -0.04 1.67 1.65 1iv6A1 ARG 380 HD2 0.02 -0.02 -0.02 -0.04 3.22 3.16 1iv6A1 ARG 380 HD3 0.04 -0.00 -0.05 -0.04 3.22 3.17 1iv6A1 GLN 381 H 0.00 0.09 0.17 -0.55 8.47 8.19 1iv6A1 GLN 381 HA -0.01 0.09 0.50 -0.75 4.36 4.18 1iv6A1 GLN 381 HB2 -0.08 0.00 -0.01 -0.04 2.15 2.03 1iv6A1 GLN 381 HB3 -0.04 0.06 0.10 -0.04 2.02 2.09 1iv6A1 GLN 381 HG2 -0.01 -0.02 0.15 -0.04 2.40 2.47 1iv6A1 GLN 381 HG3 -0.07 -0.05 -0.09 -0.04 2.39 2.13 1iv6A1 GLN 381 HE21 -0.03 0.00 0.04 -0.04 6.97 6.94 1iv6A1 GLN 381 HE22 -0.07 0.04 0.01 -0.04 7.69 7.63 1iv6A1 ALA 382 H 0.01 0.17 0.18 -0.55 8.40 8.21 1iv6A1 ALA 382 HA 0.14 0.09 0.67 -0.75 4.34 4.49 1iv6A1 ALA 382 HB3 0.05 0.02 0.07 -0.04 1.41 1.50 1iv6A1 TRP 383 H 0.44 0.14 0.12 -0.55 7.97 8.12 1iv6A1 TRP 383 HA -0.00 -0.01 0.41 -0.75 4.62 4.26 1iv6A1 TRP 383 HB2 0.03 0.04 0.08 -0.04 3.23 3.35 1iv6A1 TRP 383 HB3 0.06 -0.03 0.01 -0.04 3.23 3.23 1iv6A1 TRP 383 HD1 0.00 0.06 0.04 -0.04 7.22 7.28 1iv6A1 TRP 383 HE1 -0.02 0.02 -0.02 -0.04 10.20 10.14 1iv6A1 TRP 383 HE3 0.17 -0.07 -0.17 -0.04 7.59 7.48 1iv6A1 TRP 383 HZ2 -0.09 -0.09 -0.19 -0.04 7.44 7.03 1iv6A1 TRP 383 HZ3 0.34 0.12 -0.21 -0.04 7.13 7.34 1iv6A1 TRP 383 HH2 -0.23 -0.00 -0.08 -0.04 7.19 6.84 1iv6A1 LEU 384 H 0.03 0.04 0.25 -0.55 8.37 8.14 1iv6A1 LEU 384 HA -0.07 0.28 0.79 -0.75 4.35 4.59 1iv6A1 LEU 384 HB2 -0.32 -0.11 0.14 -0.04 1.64 1.30 1iv6A1 LEU 384 HB3 -0.68 -0.02 0.18 -0.04 1.64 1.07 1iv6A1 LEU 384 HG -0.14 0.14 -0.12 -0.04 1.64 1.49 1iv6A1 LEU 384 HD13 -0.15 -0.00 0.06 -0.04 0.93 0.81 1iv6A1 LEU 384 HD23 -0.30 0.02 0.03 -0.04 0.89 0.60 1iv6A1 TRP 385 H -0.42 0.28 0.15 -0.55 7.97 7.43 1iv6A1 TRP 385 HA 0.14 0.03 0.38 -0.75 4.62 4.41 1iv6A1 TRP 385 HB2 0.06 0.05 0.07 -0.04 3.23 3.37 1iv6A1 TRP 385 HB3 0.07 0.09 0.11 -0.04 3.23 3.45 1iv6A1 TRP 385 HD1 0.04 0.04 0.06 -0.04 7.22 7.33 1iv6A1 TRP 385 HE1 0.02 0.06 0.02 -0.04 10.20 10.26 1iv6A1 TRP 385 HE3 0.02 -0.00 -0.42 -0.04 7.59 7.15 1iv6A1 TRP 385 HZ2 0.01 0.04 0.00 -0.04 7.44 7.45 1iv6A1 TRP 385 HZ3 -0.01 0.03 -0.04 -0.04 7.13 7.08 1iv6A1 TRP 385 HH2 0.00 0.04 -0.01 -0.04 7.19 7.18 1iv6A1 GLU 386 H -0.37 0.03 -0.42 -0.55 8.60 7.29 1iv6A1 GLU 386 HA 0.36 0.17 0.52 -0.75 4.29 4.58 1iv6A1 GLU 386 HB2 -0.29 0.03 0.08 -0.04 2.09 1.88 1iv6A1 GLU 386 HB3 -0.18 -0.08 0.09 -0.04 1.99 1.78 1iv6A1 GLU 386 HG2 -0.06 0.04 -0.12 -0.04 2.34 2.16 1iv6A1 GLU 386 HG3 0.08 0.05 0.04 -0.04 2.34 2.47 1iv6A1 GLU 387 H 0.02 0.05 -0.08 -0.55 8.60 8.04 1iv6A1 GLU 387 HA 0.08 0.15 0.41 -0.75 4.29 4.17 1iv6A1 GLU 387 HB2 0.24 0.02 0.19 -0.04 2.09 2.50 1iv6A1 GLU 387 HB3 -0.16 0.03 0.03 -0.04 1.99 1.86 1iv6A1 GLU 387 HG2 -0.17 -0.04 0.08 -0.04 2.34 2.16 1iv6A1 GLU 387 HG3 -0.13 -0.04 0.10 -0.04 2.34 2.23 1iv6A1 ASP 388 H 0.44 0.58 0.02 -0.55 8.40 8.90 1iv6A1 ASP 388 HA 0.53 0.05 0.36 -0.75 4.63 4.81 1iv6A1 ASP 388 HB2 0.33 0.00 -0.12 -0.04 2.71 2.89 1iv6A1 ASP 388 HB3 0.28 0.06 -0.14 -0.04 2.70 2.86 1iv6A1 LYS 389 H 0.33 0.43 -0.14 -0.55 8.42 8.50 1iv6A1 LYS 389 HA 0.22 0.04 0.48 -0.75 4.32 4.30 1iv6A1 LYS 389 HB2 0.27 -0.11 0.16 -0.04 1.87 2.15 1iv6A1 LYS 389 HB3 0.22 0.12 0.13 -0.04 1.79 2.22 1iv6A1 LYS 389 HG2 0.08 0.00 -0.04 -0.04 1.46 1.46 1iv6A1 LYS 389 HG3 0.11 -0.02 0.05 -0.04 1.46 1.56 1iv6A1 LYS 389 HD2 -0.02 0.01 -0.01 -0.04 1.69 1.63 1iv6A1 LYS 389 HD3 -0.01 -0.04 0.00 -0.04 1.68 1.59 1iv6A1 LYS 389 HE2 0.02 0.03 -0.04 -0.04 2.99 2.96 1iv6A1 LYS 389 HE3 -0.13 -0.00 -0.03 -0.04 2.99 2.79 1iv6A1 ASN 390 H 0.18 0.43 -0.24 -0.55 8.53 8.36 1iv6A1 ASN 390 HA -0.03 0.01 0.42 -0.75 4.76 4.40 1iv6A1 ASN 390 HB2 -0.11 0.03 0.18 -0.04 2.88 2.93 1iv6A1 ASN 390 HB3 -0.09 0.06 0.23 -0.04 2.79 2.95 1iv6A1 ASN 390 HD21 -1.52 -0.07 -0.08 -0.04 7.03 5.32 1iv6A1 ASN 390 HD22 -0.57 0.02 -0.20 -0.04 7.74 6.95 1iv6A1 LEU 391 H 0.41 0.53 -0.21 -0.55 8.37 8.56 1iv6A1 LEU 391 HA 0.56 0.02 0.38 -0.75 4.35 4.55 1iv6A1 LEU 391 HB2 0.84 0.01 0.07 -0.04 1.64 2.52 1iv6A1 LEU 391 HB3 0.54 0.09 0.17 -0.04 1.64 2.39 1iv6A1 LEU 391 HG 0.27 0.02 -0.22 -0.04 1.64 1.67 1iv6A1 LEU 391 HD13 0.40 -0.02 -0.01 -0.04 0.93 1.26 1iv6A1 LEU 391 HD23 0.25 -0.01 -0.02 -0.04 0.89 1.07 1iv6A1 ARG 392 H 0.34 0.62 -0.13 -0.55 8.46 8.75 1iv6A1 ARG 392 HA 0.12 -0.03 0.34 -0.75 4.34 4.02 1iv6A1 ARG 392 HB2 0.46 0.01 0.11 -0.04 1.90 2.44 1iv6A1 ARG 392 HB3 0.24 0.12 0.16 -0.04 1.80 2.27 1iv6A1 ARG 392 HG2 0.19 0.02 -0.14 -0.04 1.67 1.69 1iv6A1 ARG 392 HG3 0.43 -0.05 0.01 -0.04 1.67 2.03 1iv6A1 ARG 392 HD2 0.29 -0.02 -0.03 -0.04 3.22 3.41 1iv6A1 ARG 392 HD3 0.18 -0.01 -0.03 -0.04 3.22 3.32 1iv6A1 SER 393 H 0.15 0.54 -0.25 -0.55 8.46 8.35 1iv6A1 SER 393 HA 0.05 -0.01 0.43 -0.75 4.49 4.20 1iv6A1 SER 393 HB2 0.04 0.14 0.20 -0.04 3.95 4.29 1iv6A1 SER 393 HB3 0.10 -0.02 -0.01 -0.04 3.93 3.95 1iv6A1 GLY 394 H 0.29 0.63 -0.10 -0.55 8.43 8.71 1iv6A1 GLY 394 HA2 0.22 -0.03 0.32 -0.51 4.01 4.02 1iv6A1 GLY 394 HA3 0.30 0.05 0.31 -0.51 4.01 4.16 1iv6A1 VAL 395 H -0.08 0.65 -0.18 -0.55 8.24 8.07 1iv6A1 VAL 395 HA -0.33 0.15 0.02 -0.75 4.13 3.22 1iv6A1 VAL 395 HB -0.45 0.18 0.11 -0.04 2.12 1.92 1iv6A1 VAL 395 HG13 -0.34 -0.05 -0.14 -0.04 0.97 0.40 1iv6A1 VAL 395 HG23 -1.24 0.01 -0.03 -0.04 0.95 -0.34 1iv6A1 ARG 396 H -0.08 0.55 -0.16 -0.55 8.46 8.21 1iv6A1 ARG 396 HA -0.07 -0.02 0.50 -0.75 4.34 4.00 1iv6A1 ARG 396 HB2 0.00 -0.03 0.08 -0.04 1.90 1.92 1iv6A1 ARG 396 HB3 -0.03 0.09 0.15 -0.04 1.80 1.97 1iv6A1 ARG 396 HG2 -0.05 0.00 -0.13 -0.04 1.67 1.45 1iv6A1 ARG 396 HG3 -0.04 -0.03 0.06 -0.04 1.67 1.62 1iv6A1 ARG 396 HD2 0.01 -0.00 -0.01 -0.04 3.22 3.17 1iv6A1 ARG 396 HD3 -0.00 -0.03 -0.01 -0.04 3.22 3.14 1iv6A1 LYS 397 H -0.22 0.69 -0.00 -0.55 8.42 8.34 1iv6A1 LYS 397 HA -0.29 0.05 0.55 -0.75 4.32 3.88 1iv6A1 LYS 397 HB2 -0.83 0.05 0.01 -0.04 1.87 1.06 1iv6A1 LYS 397 HB3 -1.13 -0.04 -0.02 -0.04 1.79 0.55 1iv6A1 LYS 397 HG2 -0.20 -0.04 -0.03 -0.04 1.46 1.16 1iv6A1 LYS 397 HG3 -0.20 -0.02 -0.00 -0.04 1.46 1.19 1iv6A1 LYS 397 HD2 -0.10 -0.03 0.02 -0.04 1.69 1.54 1iv6A1 LYS 397 HD3 -0.02 -0.03 -0.08 -0.04 1.68 1.51 1iv6A1 LYS 397 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.89 1iv6A1 LYS 397 HE3 -0.05 -0.01 -0.03 -0.04 2.99 2.86 1iv6A1 TYR 398 H -0.27 0.61 -0.08 -0.55 8.29 8.01 1iv6A1 TYR 398 HA -0.10 0.11 0.75 -0.75 4.56 4.56 1iv6A1 TYR 398 HB2 -0.10 0.09 0.01 -0.04 3.06 3.02 1iv6A1 TYR 398 HB3 -0.05 -0.11 0.12 -0.04 2.98 2.90 1iv6A1 TYR 398 HD2 -0.20 0.03 -0.05 -0.04 7.15 6.88 1iv6A1 TYR 398 HE2 -0.93 -0.01 -0.07 -0.04 6.85 5.80 1iv6A1 GLY 399 H -0.12 0.22 -0.21 -0.55 8.43 7.77 1iv6A1 GLY 399 HA2 -0.14 0.01 0.38 -0.51 4.01 3.76 1iv6A1 GLY 399 HA3 -0.14 0.03 0.41 -0.51 4.01 3.80 1iv6A1 GLU 400 H -0.22 0.10 0.11 -0.55 8.60 8.04 1iv6A1 GLU 400 HA -0.67 0.08 0.41 -0.75 4.29 3.35 1iv6A1 GLU 400 HB2 -0.14 0.03 0.15 -0.04 2.09 2.09 1iv6A1 GLU 400 HB3 -0.14 -0.08 0.19 -0.04 1.99 1.92 1iv6A1 GLU 400 HG2 0.06 -0.02 -0.13 -0.04 2.34 2.21 1iv6A1 GLU 400 HG3 -0.40 0.02 0.02 -0.04 2.34 1.94 1iv6A1 GLY 401 H -0.34 0.13 0.01 -0.55 8.43 7.68 1iv6A1 GLY 401 HA2 -0.86 0.03 0.40 -0.51 4.01 3.07 1iv6A1 GLY 401 HA3 -0.23 0.05 0.37 -0.51 4.01 3.70 1iv6A1 ASN 402 H -1.40 0.76 -0.18 -0.55 8.53 7.17 1iv6A1 ASN 402 HA -0.29 0.03 0.59 -0.75 4.76 4.34 1iv6A1 ASN 402 HB2 -0.28 0.39 -0.06 -0.04 2.88 2.89 1iv6A1 ASN 402 HB3 -0.16 -0.14 0.19 -0.04 2.79 2.64 1iv6A1 ASN 402 HD21 -0.30 -0.13 -0.72 -0.04 7.03 5.84 1iv6A1 ASN 402 HD22 -0.16 -0.04 -0.21 -0.04 7.74 7.30 1iv6A1 TRP 403 H -0.86 0.18 0.04 -0.55 7.97 6.78 1iv6A1 TRP 403 HA -0.01 0.17 0.38 -0.75 4.62 4.41 1iv6A1 TRP 403 HB2 -0.02 -0.06 0.07 -0.04 3.23 3.18 1iv6A1 TRP 403 HB3 -0.03 0.01 0.11 -0.04 3.23 3.28 1iv6A1 TRP 403 HD1 -0.01 -0.01 0.02 -0.04 7.22 7.18 1iv6A1 TRP 403 HE1 0.00 0.04 0.01 -0.04 10.20 10.20 1iv6A1 TRP 403 HE3 -0.07 -0.05 -0.05 -0.04 7.59 7.39 1iv6A1 TRP 403 HZ2 0.02 -0.02 -0.12 -0.04 7.44 7.28 1iv6A1 TRP 403 HZ3 -0.45 -0.01 -0.05 -0.04 7.13 6.58 1iv6A1 TRP 403 HH2 -0.39 -0.02 -0.09 -0.04 7.19 6.65 1iv6A1 SER 404 H 0.05 0.08 -0.28 -0.55 8.46 7.76 1iv6A1 SER 404 HA 0.04 0.07 0.39 -0.75 4.49 4.23 1iv6A1 SER 404 HB2 -0.02 0.09 -0.01 -0.04 3.95 3.96 1iv6A1 SER 404 HB3 0.03 -0.01 0.07 -0.04 3.93 3.97 1iv6A1 LYS 405 H -0.08 0.08 -0.16 -0.55 8.42 7.71 1iv6A1 LYS 405 HA -0.29 0.04 0.38 -0.75 4.32 3.70 1iv6A1 LYS 405 HB2 -0.07 0.22 0.16 -0.04 1.87 2.14 1iv6A1 LYS 405 HB3 -0.13 0.03 0.06 -0.04 1.79 1.71 1iv6A1 LYS 405 HG2 -0.11 -0.06 0.05 -0.04 1.46 1.30 1iv6A1 LYS 405 HG3 -0.09 -0.07 0.10 -0.04 1.46 1.36 1iv6A1 LYS 405 HD2 -0.01 -0.01 0.04 -0.04 1.69 1.68 1iv6A1 LYS 405 HD3 -0.04 -0.04 0.04 -0.04 1.68 1.60 1iv6A1 LYS 405 HE2 0.00 0.16 0.13 -0.04 2.99 3.25 1iv6A1 LYS 405 HE3 0.06 -0.02 0.07 -0.04 2.99 3.06 1iv6A1 ILE 406 H -0.01 0.50 -0.15 -0.55 8.25 8.04 1iv6A1 ILE 406 HA 0.08 0.02 0.37 -0.75 4.18 3.89 1iv6A1 ILE 406 HB 0.21 -0.04 0.10 -0.04 1.89 2.12 1iv6A1 ILE 406 HG12 0.23 -0.06 -0.08 -0.04 1.49 1.53 1iv6A1 ILE 406 HG13 0.03 0.16 -0.05 -0.04 1.21 1.31 1iv6A1 ILE 406 HG23 0.48 -0.01 -0.11 -0.04 0.93 1.26 1iv6A1 ILE 406 HD13 -0.06 0.02 -0.23 -0.04 0.88 0.57 1iv6A1 LEU 407 H 0.10 0.51 -0.19 -0.55 8.37 8.24 1iv6A1 LEU 407 HA 0.29 0.12 0.41 -0.75 4.35 4.43 1iv6A1 LEU 407 HB2 0.05 0.08 0.15 -0.04 1.64 1.88 1iv6A1 LEU 407 HB3 0.07 -0.04 -0.02 -0.04 1.64 1.61 1iv6A1 LEU 407 HG 0.08 0.04 -0.03 -0.04 1.64 1.70 1iv6A1 LEU 407 HD13 0.05 -0.07 -0.25 -0.04 0.93 0.62 1iv6A1 LEU 407 HD23 -0.01 -0.01 -0.15 -0.04 0.89 0.69 1iv6A1 LEU 408 H -0.10 0.41 -0.22 -0.55 8.37 7.91 1iv6A1 LEU 408 HA -0.07 0.01 0.48 -0.75 4.35 4.01 1iv6A1 LEU 408 HB2 -0.42 0.06 0.18 -0.04 1.64 1.43 1iv6A1 LEU 408 HB3 -0.28 -0.05 -0.00 -0.04 1.64 1.27 1iv6A1 LEU 408 HG -0.09 0.07 -0.00 -0.04 1.64 1.57 1iv6A1 LEU 408 HD13 -0.15 -0.04 -0.10 -0.04 0.93 0.59 1iv6A1 LEU 408 HD23 -0.07 -0.01 -0.02 -0.04 0.89 0.74 1iv6A1 HIS 409 H -0.39 0.62 0.03 -0.55 8.41 8.13 1iv6A1 HIS 409 HA -0.17 -0.02 0.41 -0.75 4.63 4.09 1iv6A1 HIS 409 HB2 -0.72 0.03 0.14 -0.04 3.26 2.67 1iv6A1 HIS 409 HB3 -0.63 -0.07 -0.02 -0.04 3.20 2.45 1iv6A1 HIS 409 HD2 -1.37 -0.06 -0.25 -0.04 6.97 5.25 1iv6A1 HIS 409 HE1 -0.24 -0.03 -0.01 -0.04 7.75 7.42 1iv6A1 TYR 410 H 0.07 0.64 0.04 -0.55 8.29 8.50 1iv6A1 TYR 410 HA 0.04 0.05 0.83 -0.75 4.56 4.73 1iv6A1 TYR 410 HB2 0.11 0.02 0.01 -0.04 3.06 3.16 1iv6A1 TYR 410 HB3 -0.08 -0.02 0.03 -0.04 2.98 2.86 1iv6A1 TYR 410 HD2 0.15 0.10 -0.14 -0.04 7.15 7.22 1iv6A1 TYR 410 HE2 0.10 -0.03 -0.14 -0.04 6.85 6.74 1iv6A1 LYS 411 H 0.07 0.06 0.13 -0.55 8.42 8.13 1iv6A1 LYS 411 HA 0.18 0.17 0.64 -0.75 4.32 4.55 1iv6A1 LYS 411 HB2 0.02 -0.03 0.11 -0.04 1.87 1.92 1iv6A1 LYS 411 HB3 0.02 0.01 0.02 -0.04 1.79 1.80 1iv6A1 LYS 411 HG2 0.04 -0.04 0.03 -0.04 1.46 1.44 1iv6A1 LYS 411 HG3 0.06 -0.00 0.07 -0.04 1.46 1.55 1iv6A1 LYS 411 HD2 0.07 -0.01 -0.10 -0.04 1.69 1.61 1iv6A1 LYS 411 HD3 0.04 -0.04 -0.03 -0.04 1.68 1.62 1iv6A1 LYS 411 HE2 0.08 -0.13 -0.02 -0.04 2.99 2.87 1iv6A1 LYS 411 HE3 0.13 0.13 -0.54 -0.04 2.99 2.66 1iv6A1 PHE 412 H 0.19 0.33 0.19 -0.55 8.34 8.49 1iv6A1 PHE 412 HA -0.06 0.10 0.54 -0.75 4.62 4.45 1iv6A1 PHE 412 HB2 -0.05 -0.03 -0.07 -0.04 3.15 2.97 1iv6A1 PHE 412 HB3 -0.20 -0.17 0.07 -0.04 3.06 2.71 1iv6A1 PHE 412 HD2 -0.07 -0.04 -0.16 -0.04 7.28 6.98 1iv6A1 PHE 412 HE2 0.32 0.14 -0.16 -0.04 7.38 7.64 1iv6A1 PHE 412 HZ 0.32 -0.02 -0.17 -0.04 7.32 7.42 1iv6A1 ASN 413 H -0.03 0.07 0.08 -0.55 8.53 8.10 1iv6A1 ASN 413 HA -0.04 0.12 0.40 -0.75 4.76 4.49 1iv6A1 ASN 413 HB2 -0.12 -0.01 0.11 -0.04 2.88 2.82 1iv6A1 ASN 413 HB3 -0.16 -0.11 0.13 -0.04 2.79 2.61 1iv6A1 ASN 413 HD21 -0.13 -0.04 -0.02 -0.04 7.03 6.80 1iv6A1 ASN 413 HD22 -0.07 0.04 -0.04 -0.04 7.74 7.63 1iv6A1 ASN 414 H -0.09 0.01 -0.16 -0.55 8.53 7.74 1iv6A1 ASN 414 HA -0.01 0.17 0.43 -0.75 4.76 4.60 1iv6A1 ASN 414 HB2 -0.03 0.18 -0.05 -0.04 2.88 2.94 1iv6A1 ASN 414 HB3 -0.05 -0.07 0.05 -0.04 2.79 2.69 1iv6A1 ASN 414 HD21 -0.02 -0.01 0.02 -0.04 7.03 6.97 1iv6A1 ASN 414 HD22 -0.01 -0.00 0.00 -0.04 7.74 7.68 1iv6A1 ARG 415 H -0.02 0.22 -0.00 -0.55 8.46 8.10 1iv6A1 ARG 415 HA -0.05 0.14 0.81 -0.75 4.34 4.49 1iv6A1 ARG 415 HB2 -0.25 0.04 -0.00 -0.04 1.90 1.65 1iv6A1 ARG 415 HB3 -0.18 0.03 0.04 -0.04 1.80 1.65 1iv6A1 ARG 415 HG2 -0.59 0.05 -0.05 -0.04 1.67 1.04 1iv6A1 ARG 415 HG3 -0.04 0.01 0.01 -0.04 1.67 1.60 1iv6A1 ARG 415 HD2 -0.22 0.16 -0.54 -0.04 3.22 2.58 1iv6A1 ARG 415 HD3 -0.26 -0.16 -0.13 -0.04 3.22 2.63 1iv6A1 THR 416 H -0.02 0.08 0.21 -0.55 8.28 8.00 1iv6A1 THR 416 HA -0.01 0.29 0.71 -0.75 4.39 4.64 1iv6A1 THR 416 HB -0.00 -0.02 0.15 -0.04 4.32 4.41 1iv6A1 THR 416 HG23 -0.00 0.08 -0.18 -0.04 1.22 1.08 1iv6A1 SER 417 H 0.01 0.26 0.13 -0.55 8.46 8.31 1iv6A1 SER 417 HA 0.06 0.09 0.37 -0.75 4.49 4.26 1iv6A1 SER 417 HB2 0.10 0.07 0.07 -0.04 3.95 4.15 1iv6A1 SER 417 HB3 0.04 0.01 0.12 -0.04 3.93 4.06 1iv6A1 VAL 418 H -0.03 0.09 -0.14 -0.55 8.24 7.61 1iv6A1 VAL 418 HA -0.11 0.11 0.37 -0.75 4.13 3.75 1iv6A1 VAL 418 HB -0.03 -0.06 0.07 -0.04 2.12 2.06 1iv6A1 VAL 418 HG13 -0.04 0.03 -0.08 -0.04 0.97 0.85 1iv6A1 VAL 418 HG23 -0.02 0.02 0.04 -0.04 0.95 0.96 1iv6A1 MET 419 H -0.03 -0.00 -0.20 -0.55 8.47 7.69 1iv6A1 MET 419 HA 0.02 0.09 0.37 -0.75 4.52 4.25 1iv6A1 MET 419 HB2 0.08 -0.11 0.23 -0.04 2.15 2.32 1iv6A1 MET 419 HB3 0.35 0.07 0.04 -0.04 2.03 2.45 1iv6A1 MET 419 HG2 0.03 -0.06 0.10 -0.04 2.63 2.65 1iv6A1 MET 419 HG3 0.05 0.08 0.14 -0.04 2.56 2.80 1iv6A1 MET 419 HE3 0.01 -0.00 -0.07 -0.04 2.10 2.00 1iv6A1 LEU 420 H -0.06 0.53 -0.03 -0.55 8.37 8.26 1iv6A1 LEU 420 HA -0.08 0.00 0.36 -0.75 4.35 3.89 1iv6A1 LEU 420 HB2 -0.11 0.04 0.14 -0.04 1.64 1.67 1iv6A1 LEU 420 HB3 -0.09 0.03 -0.03 -0.04 1.64 1.52 1iv6A1 LEU 420 HG 0.08 -0.01 0.00 -0.04 1.64 1.67 1iv6A1 LEU 420 HD13 -0.33 -0.02 -0.06 -0.04 0.93 0.47 1iv6A1 LEU 420 HD23 0.02 0.03 -0.07 -0.04 0.89 0.83 1iv6A1 LYS 421 H -0.76 0.60 -0.08 -0.55 8.42 7.63 1iv6A1 LYS 421 HA -1.75 0.03 0.42 -0.75 4.32 2.27 1iv6A1 LYS 421 HB2 -1.34 -0.01 0.13 -0.04 1.87 0.61 1iv6A1 LYS 421 HB3 -0.45 0.04 0.13 -0.04 1.79 1.47 1iv6A1 LYS 421 HG2 -0.21 -0.03 -0.03 -0.04 1.46 1.14 1iv6A1 LYS 421 HG3 -0.03 -0.03 0.02 -0.04 1.46 1.37 1iv6A1 LYS 421 HD2 0.13 0.01 -0.03 -0.04 1.69 1.75 1iv6A1 LYS 421 HD3 -0.00 -0.02 -0.03 -0.04 1.68 1.59 1iv6A1 LYS 421 HE2 -0.02 0.00 -0.04 -0.04 2.99 2.89 1iv6A1 LYS 421 HE3 -0.13 0.03 -0.13 -0.04 2.99 2.72 1iv6A1 ASP 422 H -0.29 0.70 0.03 -0.55 8.40 8.29 1iv6A1 ASP 422 HA -0.15 0.01 0.47 -0.75 4.63 4.21 1iv6A1 ASP 422 HB2 -0.10 -0.03 0.11 -0.04 2.71 2.65 1iv6A1 ASP 422 HB3 -0.11 -0.01 0.12 -0.04 2.70 2.66 1iv6A1 ARG 423 H -0.31 0.58 -0.24 -0.55 8.46 7.93 1iv6A1 ARG 423 HA -0.39 0.01 0.45 -0.75 4.34 3.65 1iv6A1 ARG 423 HB2 -0.77 0.16 0.12 -0.04 1.90 1.37 1iv6A1 ARG 423 HB3 -0.67 0.05 0.10 -0.04 1.80 1.24 1iv6A1 ARG 423 HG2 -1.38 -0.02 0.03 -0.04 1.67 0.27 1iv6A1 ARG 423 HG3 -3.24 -0.06 -0.03 -0.04 1.67 -1.70 1iv6A1 ARG 423 HD2 -0.57 0.01 -0.10 -0.04 3.22 2.51 1iv6A1 ARG 423 HD3 -0.48 -0.01 0.02 -0.04 3.22 2.70 1iv6A1 TRP 424 H -0.14 0.63 0.04 -0.55 7.97 7.96 1iv6A1 TRP 424 HA -0.12 -0.01 0.39 -0.75 4.62 4.13 1iv6A1 TRP 424 HB2 -0.12 0.04 0.13 -0.04 3.23 3.24 1iv6A1 TRP 424 HB3 -0.19 0.07 0.11 -0.04 3.23 3.17 1iv6A1 TRP 424 HD1 0.27 -0.00 -0.09 -0.04 7.22 7.35 1iv6A1 TRP 424 HE1 0.14 0.03 0.07 -0.04 10.20 10.40 1iv6A1 TRP 424 HE3 0.07 -0.03 -0.06 -0.04 7.59 7.53 1iv6A1 TRP 424 HZ2 0.08 -0.04 -0.28 -0.04 7.44 7.16 1iv6A1 TRP 424 HZ3 0.12 -0.00 -0.08 -0.04 7.13 7.13 1iv6A1 TRP 424 HH2 0.09 0.02 -0.07 -0.04 7.19 7.19 1iv6A1 ARG 425 H -0.08 0.51 -0.32 -0.55 8.46 8.02 1iv6A1 ARG 425 HA 0.00 0.00 0.41 -0.75 4.34 4.00 1iv6A1 ARG 425 HB2 -0.05 0.07 0.08 -0.04 1.90 1.95 1iv6A1 ARG 425 HB3 -0.09 0.11 0.22 -0.04 1.80 1.99 1iv6A1 ARG 425 HG2 -0.03 -0.02 -0.07 -0.04 1.67 1.52 1iv6A1 ARG 425 HG3 -0.00 -0.03 -0.00 -0.04 1.67 1.60 1iv6A1 ARG 425 HD2 -0.05 0.02 -0.06 -0.04 3.22 3.09 1iv6A1 ARG 425 HD3 -0.03 -0.01 -0.03 -0.04 3.22 3.11 1iv6A1 THR 426 H -0.14 0.59 0.02 -0.55 8.28 8.21 1iv6A1 THR 426 HA -0.10 0.01 0.39 -0.75 4.39 3.94 1iv6A1 THR 426 HB -0.17 0.07 0.16 -0.04 4.32 4.35 1iv6A1 THR 426 HG23 -0.09 -0.02 -0.02 -0.04 1.22 1.05 1iv6A1 MET 427 H -0.24 0.52 -0.20 -0.55 8.47 8.00 1iv6A1 MET 427 HA -0.22 0.00 0.39 -0.75 4.52 3.93 1iv6A1 MET 427 HB2 -0.31 0.03 0.09 -0.04 2.15 1.91 1iv6A1 MET 427 HB3 -0.62 0.07 0.18 -0.04 2.03 1.63 1iv6A1 MET 427 HG2 -0.28 -0.03 -0.01 -0.04 2.63 2.28 1iv6A1 MET 427 HG3 -0.46 -0.03 -0.04 -0.04 2.56 1.98 1iv6A1 MET 427 HE3 -1.98 0.05 -0.00 -0.04 2.10 0.13 1iv6A1 LYS 428 H -0.47 0.75 0.07 -0.55 8.42 8.22 1iv6A1 LYS 428 HA -0.27 -0.18 0.52 -0.75 4.32 3.63 1iv6A1 LYS 428 HB2 -0.10 -0.09 0.15 -0.04 1.87 1.79 1iv6A1 LYS 428 HB3 -0.41 0.13 0.23 -0.04 1.79 1.69 1iv6A1 LYS 428 HG2 -0.08 0.14 0.14 -0.04 1.46 1.62 1iv6A1 LYS 428 HG3 -0.06 0.06 -0.03 -0.04 1.46 1.39 1iv6A1 LYS 428 HD2 0.10 -0.04 -0.02 -0.04 1.69 1.68 1iv6A1 LYS 428 HD3 0.05 -0.03 -0.05 -0.04 1.68 1.61 1iv6A1 LYS 428 HE2 0.25 0.15 0.05 -0.04 2.99 3.40 1iv6A1 LYS 428 HE3 0.45 -0.03 -0.02 -0.04 2.99 3.35 1iv6A1 LYS 429 H -0.13 0.62 -0.19 -0.55 8.42 8.17 1iv6A1 LYS 429 HA -0.05 -0.02 0.37 -0.75 4.32 3.87 1iv6A1 LYS 429 HB2 -0.06 0.01 0.09 -0.04 1.87 1.87 1iv6A1 LYS 429 HB3 -0.08 0.12 0.15 -0.04 1.79 1.94 1iv6A1 LYS 429 HG2 -0.04 -0.06 -0.01 -0.04 1.46 1.30 1iv6A1 LYS 429 HG3 -0.04 0.02 -0.15 -0.04 1.46 1.24 1iv6A1 LYS 429 HD2 -0.03 0.03 0.12 -0.04 1.69 1.77 1iv6A1 LYS 429 HD3 -0.02 -0.04 0.03 -0.04 1.68 1.61 1iv6A1 LYS 429 HE2 -0.02 0.01 0.01 -0.04 2.99 2.95 1iv6A1 LYS 429 HE3 -0.02 -0.02 0.02 -0.04 2.99 2.93 1iv6A1 LEU 430 H -0.11 0.33 -0.27 -0.55 8.37 7.78 1iv6A1 LEU 430 HA -0.05 0.11 0.77 -0.75 4.35 4.43 1iv6A1 LEU 430 HB2 -0.08 0.06 0.11 -0.04 1.64 1.68 1iv6A1 LEU 430 HB3 -0.05 -0.05 0.03 -0.04 1.64 1.52 1iv6A1 LEU 430 HG -0.07 0.05 -0.03 -0.04 1.64 1.54 1iv6A1 LEU 430 HD13 -0.06 -0.02 -0.01 -0.04 0.93 0.80 1iv6A1 LEU 430 HD23 -0.04 0.01 -0.05 -0.04 0.89 0.76 1iv6A1 LYS 431 H -0.12 0.54 0.20 -0.55 8.42 8.48 1iv6A1 LYS 431 HA -0.07 0.12 0.71 -0.75 4.32 4.33 1iv6A1 LYS 431 HB2 -0.17 -0.00 -0.03 -0.04 1.87 1.63 1iv6A1 LYS 431 HB3 -0.09 -0.04 0.02 -0.04 1.79 1.64 1iv6A1 LYS 431 HG2 -0.07 0.01 -0.10 -0.04 1.46 1.26 1iv6A1 LYS 431 HG3 -0.11 0.05 0.04 -0.04 1.46 1.41 1iv6A1 LYS 431 HD2 -0.14 -0.04 -0.02 -0.04 1.69 1.45 1iv6A1 LYS 431 HD3 -0.07 -0.02 -0.03 -0.04 1.68 1.52 1iv6A1 LYS 431 HE2 -0.06 -0.05 -0.02 -0.04 2.99 2.81 1iv6A1 LYS 431 HE3 -0.06 0.01 -0.03 -0.04 2.99 2.87 1iv6A1 LEU 432 H -0.12 0.31 0.13 -0.55 8.37 8.14 1iv6A1 LEU 432 HA -0.07 0.02 0.41 -0.75 4.35 3.95 1iv6A1 LEU 432 HB2 -0.03 0.12 -0.05 -0.04 1.64 1.63 1iv6A1 LEU 432 HB3 -0.01 -0.09 0.07 -0.04 1.64 1.57 1iv6A1 LEU 432 HG -0.04 0.10 -0.26 -0.04 1.64 1.40 1iv6A1 LEU 432 HD13 -0.02 -0.02 -0.08 -0.04 0.93 0.77 1iv6A1 LEU 432 HD23 -0.02 -0.02 -0.02 -0.04 0.89 0.79 1iv6A1 ILE 433 H -0.16 0.13 0.10 -0.55 8.25 7.78 1iv6A1 ILE 433 HA 0.03 0.16 0.73 -0.75 4.18 4.35 1iv6A1 ILE 433 HB -0.27 -0.08 -0.08 -0.04 1.89 1.43 1iv6A1 ILE 433 HG12 -0.01 -0.04 -0.08 -0.04 1.49 1.32 1iv6A1 ILE 433 HG13 -0.02 0.26 -0.19 -0.04 1.21 1.21 1iv6A1 ILE 433 HG23 0.19 -0.00 -0.10 -0.04 0.93 0.97 1iv6A1 ILE 433 HD13 -0.12 -0.05 -0.36 -0.04 0.88 0.31 1iv6A1 SER 434 H 0.18 0.36 0.02 -0.55 8.46 8.48 1iv6A1 SER 434 HA 0.58 0.10 0.27 -0.75 4.49 4.69 1iv6A1 SER 434 HB2 0.20 -0.02 0.05 -0.04 3.95 4.13 1iv6A1 SER 434 HB3 0.27 0.13 -0.14 -0.04 3.93 4.14