============================================================================= 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 5.113 -23.040 5.910 -99.200 -91.000 TRP6 6 1.020 4.830 -25.150 4.808 -99.200 -91.000 TRP 8 1.040 15.742 -20.243 2.008 -99.200 -91.000 TRP6 8 1.020 17.201 -21.200 3.645 -99.200 -91.000 TYR 21 0.840 4.726 -37.378 -4.956 -99.200 -91.000 TRP 26 1.040 -3.173 -30.534 -0.109 -99.200 -91.000 TRP6 26 1.020 -1.449 -29.218 -1.115 -99.200 -91.000 HIS 32 0.900 5.520 -39.695 -1.477 -99.200 -91.000 TYR 33 0.840 9.275 -34.559 -1.057 -99.200 -91.000 PHE 35 1.000 6.643 -30.409 3.315 -99.200 -91.000 TRP 47 1.040 -0.264 -25.081 -3.965 -99.200 -91.000 TRP6 47 1.020 1.780 -24.600 -5.122 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iv6A18 ARG 378 H -0.01 0.15 0.02 -0.55 8.46 8.07 1iv6A18 ARG 378 HA -0.00 -0.09 0.16 -0.75 4.34 3.65 1iv6A18 ARG 378 HB2 -0.01 0.00 0.04 -0.04 1.90 1.89 1iv6A18 ARG 378 HB3 -0.01 0.01 0.06 -0.04 1.80 1.82 1iv6A18 ARG 378 HG2 -0.01 0.04 -0.14 -0.04 1.67 1.53 1iv6A18 ARG 378 HG3 -0.00 -0.05 -0.06 -0.04 1.67 1.52 1iv6A18 ARG 378 HD2 -0.01 0.02 0.02 -0.04 3.22 3.21 1iv6A18 ARG 378 HD3 -0.01 -0.01 0.01 -0.04 3.22 3.17 1iv6A18 LYS 379 H -0.00 0.15 0.07 -0.55 8.42 8.08 1iv6A18 LYS 379 HA -0.01 0.09 0.38 -0.75 4.32 4.04 1iv6A18 LYS 379 HB2 -0.00 -0.05 0.10 -0.04 1.87 1.88 1iv6A18 LYS 379 HB3 0.00 0.02 -0.00 -0.04 1.79 1.76 1iv6A18 LYS 379 HG2 -0.00 0.03 0.05 -0.04 1.46 1.50 1iv6A18 LYS 379 HG3 -0.00 -0.00 0.07 -0.04 1.46 1.49 1iv6A18 LYS 379 HD2 -0.00 -0.00 0.02 -0.04 1.69 1.67 1iv6A18 LYS 379 HD3 -0.00 -0.00 0.01 -0.04 1.68 1.65 1iv6A18 LYS 379 HE2 -0.00 0.01 0.01 -0.04 2.99 2.97 1iv6A18 LYS 379 HE3 -0.00 0.01 0.01 -0.04 2.99 2.97 1iv6A18 ARG 380 H 0.00 0.03 -0.25 -0.55 8.46 7.69 1iv6A18 ARG 380 HA 0.03 0.07 0.41 -0.75 4.34 4.09 1iv6A18 ARG 380 HB2 0.01 -0.02 0.10 -0.04 1.90 1.94 1iv6A18 ARG 380 HB3 0.02 0.03 0.04 -0.04 1.80 1.85 1iv6A18 ARG 380 HG2 0.01 0.03 0.01 -0.04 1.67 1.67 1iv6A18 ARG 380 HG3 0.02 0.03 -0.02 -0.04 1.67 1.66 1iv6A18 ARG 380 HD2 0.01 -0.04 -0.16 -0.04 3.22 2.99 1iv6A18 ARG 380 HD3 0.00 -0.04 0.01 -0.04 3.22 3.16 1iv6A18 GLN 381 H 0.01 0.39 0.23 -0.55 8.47 8.56 1iv6A18 GLN 381 HA -0.03 0.06 0.44 -0.75 4.36 4.08 1iv6A18 GLN 381 HB2 -0.08 -0.03 0.21 -0.04 2.15 2.21 1iv6A18 GLN 381 HB3 -0.10 -0.00 0.03 -0.04 2.02 1.91 1iv6A18 GLN 381 HG2 -0.05 -0.02 0.00 -0.04 2.40 2.30 1iv6A18 GLN 381 HG3 -0.03 0.19 0.02 -0.04 2.39 2.54 1iv6A18 GLN 381 HE21 -0.05 -0.00 0.15 -0.04 6.97 7.02 1iv6A18 GLN 381 HE22 -0.07 0.01 0.10 -0.04 7.69 7.69 1iv6A18 ALA 382 H 0.00 0.23 0.18 -0.55 8.40 8.26 1iv6A18 ALA 382 HA 0.12 -0.04 0.31 -0.75 4.34 3.98 1iv6A18 ALA 382 HB3 -0.00 0.02 0.07 -0.04 1.41 1.45 1iv6A18 TRP 383 H 0.39 0.07 0.17 -0.55 7.97 8.05 1iv6A18 TRP 383 HA -0.06 0.03 0.52 -0.75 4.62 4.36 1iv6A18 TRP 383 HB2 -0.04 0.00 0.13 -0.04 3.23 3.28 1iv6A18 TRP 383 HB3 -0.03 -0.02 0.03 -0.04 3.23 3.17 1iv6A18 TRP 383 HD1 -0.05 0.03 0.06 -0.04 7.22 7.22 1iv6A18 TRP 383 HE1 -0.06 -0.01 -0.01 -0.04 10.20 10.07 1iv6A18 TRP 383 HE3 -0.03 -0.07 -0.21 -0.04 7.59 7.24 1iv6A18 TRP 383 HZ2 -0.15 -0.11 -0.33 -0.04 7.44 6.81 1iv6A18 TRP 383 HZ3 -0.57 0.08 -0.11 -0.04 7.13 6.49 1iv6A18 TRP 383 HH2 -0.49 -0.02 -0.12 -0.04 7.19 6.52 1iv6A18 LEU 384 H -0.03 0.06 0.20 -0.55 8.37 8.06 1iv6A18 LEU 384 HA -0.43 0.22 0.56 -0.75 4.35 3.95 1iv6A18 LEU 384 HB2 -0.25 0.17 0.11 -0.04 1.64 1.63 1iv6A18 LEU 384 HB3 -0.11 -0.14 0.08 -0.04 1.64 1.42 1iv6A18 LEU 384 HG -0.52 -0.22 0.09 -0.04 1.64 0.95 1iv6A18 LEU 384 HD13 -1.31 0.04 0.08 -0.04 0.93 -0.30 1iv6A18 LEU 384 HD23 -0.11 0.03 0.03 -0.04 0.89 0.80 1iv6A18 TRP 385 H -1.09 0.22 0.15 -0.55 7.97 6.70 1iv6A18 TRP 385 HA 0.10 0.12 0.40 -0.75 4.62 4.49 1iv6A18 TRP 385 HB2 0.06 0.02 0.05 -0.04 3.23 3.32 1iv6A18 TRP 385 HB3 0.06 0.09 0.08 -0.04 3.23 3.42 1iv6A18 TRP 385 HD1 0.05 0.04 0.05 -0.04 7.22 7.32 1iv6A18 TRP 385 HE1 0.03 0.06 0.03 -0.04 10.20 10.28 1iv6A18 TRP 385 HE3 0.04 -0.19 0.10 -0.04 7.59 7.51 1iv6A18 TRP 385 HZ2 0.02 0.05 0.03 -0.04 7.44 7.50 1iv6A18 TRP 385 HZ3 0.02 0.03 0.04 -0.04 7.13 7.18 1iv6A18 TRP 385 HH2 0.02 0.04 0.03 -0.04 7.19 7.24 1iv6A18 GLU 386 H 0.65 0.13 -0.03 -0.55 8.60 8.81 1iv6A18 GLU 386 HA 0.23 0.07 0.30 -0.75 4.29 4.14 1iv6A18 GLU 386 HB2 0.22 -0.03 0.05 -0.04 2.09 2.29 1iv6A18 GLU 386 HB3 0.15 0.09 0.00 -0.04 1.99 2.19 1iv6A18 GLU 386 HG2 0.52 -0.03 0.07 -0.04 2.34 2.86 1iv6A18 GLU 386 HG3 0.20 0.08 0.03 -0.04 2.34 2.60 1iv6A18 GLU 387 H 0.18 0.02 -0.52 -0.55 8.60 7.74 1iv6A18 GLU 387 HA 0.47 0.08 0.41 -0.75 4.29 4.50 1iv6A18 GLU 387 HB2 0.31 0.06 0.14 -0.04 2.09 2.55 1iv6A18 GLU 387 HB3 0.21 0.02 0.03 -0.04 1.99 2.20 1iv6A18 GLU 387 HG2 0.08 0.02 0.04 -0.04 2.34 2.44 1iv6A18 GLU 387 HG3 0.00 -0.04 0.06 -0.04 2.34 2.32 1iv6A18 ASP 388 H 0.35 0.57 0.02 -0.55 8.40 8.80 1iv6A18 ASP 388 HA 0.23 -0.00 0.35 -0.75 4.63 4.46 1iv6A18 ASP 388 HB2 0.22 0.05 0.06 -0.04 2.71 3.00 1iv6A18 ASP 388 HB3 0.22 -0.01 0.18 -0.04 2.70 3.05 1iv6A18 LYS 389 H 0.24 0.67 0.02 -0.55 8.42 8.80 1iv6A18 LYS 389 HA 0.14 0.03 0.32 -0.75 4.32 4.06 1iv6A18 LYS 389 HB2 0.21 -0.05 -0.05 -0.04 1.87 1.93 1iv6A18 LYS 389 HB3 0.19 0.02 -0.09 -0.04 1.79 1.87 1iv6A18 LYS 389 HG2 0.07 0.04 -0.23 -0.04 1.46 1.30 1iv6A18 LYS 389 HG3 0.08 0.01 -0.05 -0.04 1.46 1.46 1iv6A18 LYS 389 HD2 0.09 -0.02 -0.09 -0.04 1.69 1.63 1iv6A18 LYS 389 HD3 0.14 -0.07 -0.14 -0.04 1.68 1.57 1iv6A18 LYS 389 HE2 0.03 0.03 -0.07 -0.04 2.99 2.94 1iv6A18 LYS 389 HE3 0.02 0.02 -0.05 -0.04 2.99 2.94 1iv6A18 ASN 390 H 0.17 0.51 -0.22 -0.55 8.53 8.44 1iv6A18 ASN 390 HA -0.09 0.00 0.38 -0.75 4.76 4.30 1iv6A18 ASN 390 HB2 -0.03 0.01 0.14 -0.04 2.88 2.95 1iv6A18 ASN 390 HB3 0.19 0.08 0.15 -0.04 2.79 3.18 1iv6A18 ASN 390 HD21 -3.13 0.02 -0.04 -0.04 7.03 3.84 1iv6A18 ASN 390 HD22 -0.73 -0.07 0.11 -0.04 7.74 7.01 1iv6A18 LEU 391 H 0.35 0.62 -0.16 -0.55 8.37 8.63 1iv6A18 LEU 391 HA 0.38 -0.01 0.39 -0.75 4.35 4.36 1iv6A18 LEU 391 HB2 0.10 0.02 0.11 -0.04 1.64 1.84 1iv6A18 LEU 391 HB3 0.13 0.14 0.21 -0.04 1.64 2.08 1iv6A18 LEU 391 HG -0.03 -0.02 -0.20 -0.04 1.64 1.35 1iv6A18 LEU 391 HD13 0.04 -0.03 0.00 -0.04 0.93 0.91 1iv6A18 LEU 391 HD23 -0.29 -0.00 -0.02 -0.04 0.89 0.54 1iv6A18 ARG 392 H 0.11 0.72 -0.07 -0.55 8.46 8.67 1iv6A18 ARG 392 HA -0.29 -0.04 0.37 -0.75 4.34 3.62 1iv6A18 ARG 392 HB2 0.25 -0.00 0.07 -0.04 1.90 2.18 1iv6A18 ARG 392 HB3 0.12 0.18 0.15 -0.04 1.80 2.21 1iv6A18 ARG 392 HG2 0.11 0.00 -0.20 -0.04 1.67 1.55 1iv6A18 ARG 392 HG3 0.36 -0.05 -0.02 -0.04 1.67 1.92 1iv6A18 ARG 392 HD2 0.13 0.01 -0.04 -0.04 3.22 3.28 1iv6A18 ARG 392 HD3 0.16 0.02 -0.06 -0.04 3.22 3.30 1iv6A18 SER 393 H 0.03 0.51 -0.14 -0.55 8.46 8.31 1iv6A18 SER 393 HA -0.01 0.00 0.38 -0.75 4.49 4.11 1iv6A18 SER 393 HB2 -0.07 0.13 0.14 -0.04 3.95 4.11 1iv6A18 SER 393 HB3 -0.01 -0.04 0.04 -0.04 3.93 3.88 1iv6A18 GLY 394 H 0.07 0.60 -0.23 -0.55 8.43 8.31 1iv6A18 GLY 394 HA2 0.42 0.00 0.37 -0.51 4.01 4.29 1iv6A18 GLY 394 HA3 0.35 0.05 0.31 -0.51 4.01 4.21 1iv6A18 VAL 395 H -0.15 0.67 -0.02 -0.55 8.24 8.19 1iv6A18 VAL 395 HA -0.34 0.05 0.23 -0.75 4.13 3.33 1iv6A18 VAL 395 HB -0.74 0.14 0.12 -0.04 2.12 1.60 1iv6A18 VAL 395 HG13 -0.47 -0.03 -0.19 -0.04 0.97 0.24 1iv6A18 VAL 395 HG23 -0.97 0.01 -0.03 -0.04 0.95 -0.08 1iv6A18 ARG 396 H -0.13 0.58 -0.18 -0.55 8.46 8.18 1iv6A18 ARG 396 HA -0.07 -0.01 0.44 -0.75 4.34 3.96 1iv6A18 ARG 396 HB2 -0.02 0.02 0.09 -0.04 1.90 1.95 1iv6A18 ARG 396 HB3 -0.05 0.09 0.07 -0.04 1.80 1.87 1iv6A18 ARG 396 HG2 -0.01 -0.02 -0.01 -0.04 1.67 1.59 1iv6A18 ARG 396 HG3 -0.04 0.00 0.03 -0.04 1.67 1.62 1iv6A18 ARG 396 HD2 0.02 -0.03 0.02 -0.04 3.22 3.19 1iv6A18 ARG 396 HD3 0.05 -0.00 -0.00 -0.04 3.22 3.22 1iv6A18 LYS 397 H -0.14 0.52 -0.16 -0.55 8.42 8.10 1iv6A18 LYS 397 HA -0.30 0.03 0.52 -0.75 4.32 3.82 1iv6A18 LYS 397 HB2 -0.21 0.02 0.09 -0.04 1.87 1.73 1iv6A18 LYS 397 HB3 -0.49 0.01 0.08 -0.04 1.79 1.35 1iv6A18 LYS 397 HG2 -1.18 -0.02 -0.01 -0.04 1.46 0.21 1iv6A18 LYS 397 HG3 -0.44 -0.02 0.12 -0.04 1.46 1.09 1iv6A18 LYS 397 HD2 -0.16 -0.04 0.00 -0.04 1.69 1.45 1iv6A18 LYS 397 HD3 -0.13 -0.01 -0.00 -0.04 1.68 1.49 1iv6A18 LYS 397 HE2 0.06 -0.04 -0.04 -0.04 2.99 2.93 1iv6A18 LYS 397 HE3 0.07 0.05 -0.10 -0.04 2.99 2.98 1iv6A18 TYR 398 H -0.13 0.39 -0.13 -0.55 8.29 7.86 1iv6A18 TYR 398 HA -0.07 0.11 0.78 -0.75 4.56 4.62 1iv6A18 TYR 398 HB2 -0.08 0.05 -0.00 -0.04 3.06 2.99 1iv6A18 TYR 398 HB3 -0.05 -0.11 0.11 -0.04 2.98 2.90 1iv6A18 TYR 398 HD2 0.01 0.01 0.02 -0.04 7.15 7.15 1iv6A18 TYR 398 HE2 -0.19 -0.04 -0.03 -0.04 6.85 6.55 1iv6A18 GLY 399 H -0.11 0.38 0.02 -0.55 8.43 8.17 1iv6A18 GLY 399 HA2 -0.11 0.02 0.39 -0.51 4.01 3.81 1iv6A18 GLY 399 HA3 -0.10 0.10 0.49 -0.51 4.01 3.99 1iv6A18 GLU 400 H -0.12 0.14 0.13 -0.55 8.60 8.21 1iv6A18 GLU 400 HA -0.69 0.01 0.58 -0.75 4.29 3.43 1iv6A18 GLU 400 HB2 0.07 0.04 0.09 -0.04 2.09 2.25 1iv6A18 GLU 400 HB3 0.07 0.04 0.08 -0.04 1.99 2.13 1iv6A18 GLU 400 HG2 0.38 -0.03 -0.02 -0.04 2.34 2.63 1iv6A18 GLU 400 HG3 0.34 -0.03 0.05 -0.04 2.34 2.66 1iv6A18 GLY 401 H -1.15 0.06 0.15 -0.55 8.43 6.94 1iv6A18 GLY 401 HA2 -0.06 -0.06 0.33 -0.51 4.01 3.71 1iv6A18 GLY 401 HA3 -0.06 0.19 0.59 -0.51 4.01 4.22 1iv6A18 ASN 402 H -1.17 0.09 -0.10 -0.55 8.53 6.80 1iv6A18 ASN 402 HA -0.16 0.08 0.60 -0.75 4.76 4.54 1iv6A18 ASN 402 HB2 -0.25 0.26 -0.07 -0.04 2.88 2.77 1iv6A18 ASN 402 HB3 -0.11 -0.10 0.14 -0.04 2.79 2.69 1iv6A18 ASN 402 HD21 -0.07 -0.15 0.07 -0.04 7.03 6.85 1iv6A18 ASN 402 HD22 -0.06 -0.00 -0.04 -0.04 7.74 7.60 1iv6A18 TRP 403 H -0.26 0.18 -0.02 -0.55 7.97 7.32 1iv6A18 TRP 403 HA 0.04 0.15 0.45 -0.75 4.62 4.50 1iv6A18 TRP 403 HB2 0.03 -0.00 0.10 -0.04 3.23 3.32 1iv6A18 TRP 403 HB3 0.04 0.04 0.10 -0.04 3.23 3.37 1iv6A18 TRP 403 HD1 0.03 0.07 0.02 -0.04 7.22 7.30 1iv6A18 TRP 403 HE1 0.05 0.11 0.07 -0.04 10.20 10.39 1iv6A18 TRP 403 HE3 -0.02 0.01 -0.03 -0.04 7.59 7.51 1iv6A18 TRP 403 HZ2 0.15 0.07 0.03 -0.04 7.44 7.65 1iv6A18 TRP 403 HZ3 -0.31 0.07 -0.07 -0.04 7.13 6.78 1iv6A18 TRP 403 HH2 -0.87 0.06 -0.03 -0.04 7.19 6.31 1iv6A18 SER 404 H 0.16 0.11 -0.08 -0.55 8.46 8.11 1iv6A18 SER 404 HA 0.10 0.06 0.39 -0.75 4.49 4.29 1iv6A18 SER 404 HB2 0.02 0.09 0.02 -0.04 3.95 4.04 1iv6A18 SER 404 HB3 0.07 -0.01 0.10 -0.04 3.93 4.05 1iv6A18 LYS 405 H -0.03 0.03 -0.35 -0.55 8.42 7.52 1iv6A18 LYS 405 HA -0.22 0.07 0.36 -0.75 4.32 3.78 1iv6A18 LYS 405 HB2 -0.09 -0.05 0.07 -0.04 1.87 1.77 1iv6A18 LYS 405 HB3 -0.10 0.18 0.12 -0.04 1.79 1.95 1iv6A18 LYS 405 HG2 -0.29 0.03 -0.18 -0.04 1.46 0.98 1iv6A18 LYS 405 HG3 -0.20 -0.03 0.01 -0.04 1.46 1.20 1iv6A18 LYS 405 HD2 0.01 0.11 0.05 -0.04 1.69 1.82 1iv6A18 LYS 405 HD3 0.06 0.03 0.01 -0.04 1.68 1.73 1iv6A18 LYS 405 HE2 -0.01 -0.03 0.02 -0.04 2.99 2.92 1iv6A18 LYS 405 HE3 -0.03 -0.07 0.03 -0.04 2.99 2.88 1iv6A18 ILE 406 H -0.01 0.51 -0.04 -0.55 8.25 8.16 1iv6A18 ILE 406 HA 0.09 0.04 0.37 -0.75 4.18 3.93 1iv6A18 ILE 406 HB 0.25 -0.06 0.16 -0.04 1.89 2.19 1iv6A18 ILE 406 HG12 0.27 0.00 -0.12 -0.04 1.49 1.60 1iv6A18 ILE 406 HG13 0.01 0.11 0.02 -0.04 1.21 1.31 1iv6A18 ILE 406 HG23 0.52 -0.01 -0.09 -0.04 0.93 1.31 1iv6A18 ILE 406 HD13 -0.32 -0.01 -0.25 -0.04 0.88 0.26 1iv6A18 LEU 407 H 0.20 0.56 -0.18 -0.55 8.37 8.41 1iv6A18 LEU 407 HA 0.41 0.15 0.44 -0.75 4.35 4.60 1iv6A18 LEU 407 HB2 0.25 -0.02 0.11 -0.04 1.64 1.94 1iv6A18 LEU 407 HB3 0.12 0.06 0.09 -0.04 1.64 1.87 1iv6A18 LEU 407 HG 0.32 -0.00 0.06 -0.04 1.64 1.98 1iv6A18 LEU 407 HD13 0.12 -0.04 -0.02 -0.04 0.93 0.95 1iv6A18 LEU 407 HD23 0.11 0.01 -0.05 -0.04 0.89 0.92 1iv6A18 LEU 408 H -0.06 0.40 -0.22 -0.55 8.37 7.94 1iv6A18 LEU 408 HA -0.09 -0.03 0.35 -0.75 4.35 3.83 1iv6A18 LEU 408 HB2 -0.25 0.08 0.23 -0.04 1.64 1.66 1iv6A18 LEU 408 HB3 -0.40 -0.01 -0.01 -0.04 1.64 1.18 1iv6A18 LEU 408 HG -0.15 -0.06 -0.01 -0.04 1.64 1.39 1iv6A18 LEU 408 HD13 -0.10 -0.01 0.01 -0.04 0.93 0.79 1iv6A18 LEU 408 HD23 -0.05 -0.01 -0.02 -0.04 0.89 0.77 1iv6A18 HIS 409 H -0.36 0.46 -0.16 -0.55 8.41 7.81 1iv6A18 HIS 409 HA -0.27 -0.01 0.42 -0.75 4.63 4.02 1iv6A18 HIS 409 HB2 -0.60 0.06 0.16 -0.04 3.26 2.84 1iv6A18 HIS 409 HB3 -0.78 -0.06 -0.01 -0.04 3.20 2.31 1iv6A18 HIS 409 HD2 -1.04 -0.05 -0.25 -0.04 6.97 5.58 1iv6A18 HIS 409 HE1 -0.18 -0.03 -0.02 -0.04 7.75 7.47 1iv6A18 TYR 410 H -0.04 0.64 0.04 -0.55 8.29 8.38 1iv6A18 TYR 410 HA -0.18 0.03 0.70 -0.75 4.56 4.35 1iv6A18 TYR 410 HB2 -0.17 0.06 0.10 -0.04 3.06 3.01 1iv6A18 TYR 410 HB3 -0.71 -0.09 -0.09 -0.04 2.98 2.05 1iv6A18 TYR 410 HD2 0.08 0.01 -0.03 -0.04 7.15 7.17 1iv6A18 TYR 410 HE2 0.13 -0.01 -0.06 -0.04 6.85 6.87 1iv6A18 LYS 411 H -0.10 0.17 0.10 -0.55 8.42 8.04 1iv6A18 LYS 411 HA -0.04 0.12 0.67 -0.75 4.32 4.32 1iv6A18 LYS 411 HB2 -0.05 -0.05 0.23 -0.04 1.87 1.95 1iv6A18 LYS 411 HB3 -0.03 -0.03 0.10 -0.04 1.79 1.79 1iv6A18 LYS 411 HG2 -0.02 -0.05 0.01 -0.04 1.46 1.35 1iv6A18 LYS 411 HG3 -0.04 0.20 -0.21 -0.04 1.46 1.36 1iv6A18 LYS 411 HD2 -0.03 -0.02 0.09 -0.04 1.69 1.68 1iv6A18 LYS 411 HD3 -0.03 -0.09 0.05 -0.04 1.68 1.57 1iv6A18 LYS 411 HE2 -0.03 -0.10 0.05 -0.04 2.99 2.87 1iv6A18 LYS 411 HE3 -0.04 -0.06 0.03 -0.04 2.99 2.88 1iv6A18 PHE 412 H 0.10 0.24 0.15 -0.55 8.34 8.27 1iv6A18 PHE 412 HA -0.06 0.10 0.41 -0.75 4.62 4.31 1iv6A18 PHE 412 HB2 -0.13 -0.02 0.02 -0.04 3.15 2.98 1iv6A18 PHE 412 HB3 -0.37 -0.10 0.07 -0.04 3.06 2.62 1iv6A18 PHE 412 HD2 0.09 -0.05 0.05 -0.04 7.28 7.33 1iv6A18 PHE 412 HE2 0.22 0.04 -0.08 -0.04 7.38 7.53 1iv6A18 PHE 412 HZ 0.26 0.01 -0.15 -0.04 7.32 7.39 1iv6A18 ASN 413 H -0.13 0.10 0.04 -0.55 8.53 7.99 1iv6A18 ASN 413 HA -0.08 0.15 0.49 -0.75 4.76 4.56 1iv6A18 ASN 413 HB2 -0.28 -0.02 0.17 -0.04 2.88 2.72 1iv6A18 ASN 413 HB3 -0.14 0.07 0.10 -0.04 2.79 2.78 1iv6A18 ASN 413 HD21 -0.17 -0.03 0.07 -0.04 7.03 6.85 1iv6A18 ASN 413 HD22 -0.08 -0.02 0.02 -0.04 7.74 7.63 1iv6A18 ASN 414 H -0.04 0.55 0.12 -0.55 8.53 8.61 1iv6A18 ASN 414 HA -0.02 0.04 0.26 -0.75 4.76 4.28 1iv6A18 ASN 414 HB2 -0.04 -0.00 -0.06 -0.04 2.88 2.74 1iv6A18 ASN 414 HB3 -0.07 0.13 0.08 -0.04 2.79 2.89 1iv6A18 ASN 414 HD21 -0.03 -0.00 0.15 -0.04 7.03 7.11 1iv6A18 ASN 414 HD22 -0.01 -0.03 0.01 -0.04 7.74 7.66 1iv6A18 ARG 415 H 0.00 0.17 -0.21 -0.55 8.46 7.87 1iv6A18 ARG 415 HA -0.03 0.13 0.80 -0.75 4.34 4.49 1iv6A18 ARG 415 HB2 -0.03 -0.01 0.01 -0.04 1.90 1.83 1iv6A18 ARG 415 HB3 0.04 -0.02 -0.09 -0.04 1.80 1.69 1iv6A18 ARG 415 HG2 -0.39 -0.15 -0.55 -0.04 1.67 0.53 1iv6A18 ARG 415 HG3 -1.47 -0.03 -0.13 -0.04 1.67 0.00 1iv6A18 ARG 415 HD2 -0.48 -0.06 -0.08 -0.04 3.22 2.55 1iv6A18 ARG 415 HD3 -0.36 0.28 -0.37 -0.04 3.22 2.73 1iv6A18 THR 416 H 0.04 0.15 0.12 -0.55 8.28 8.04 1iv6A18 THR 416 HA 0.06 0.22 0.50 -0.75 4.39 4.42 1iv6A18 THR 416 HB 0.03 0.00 0.16 -0.04 4.32 4.47 1iv6A18 THR 416 HG23 0.02 0.07 0.02 -0.04 1.22 1.29 1iv6A18 SER 417 H 0.06 0.24 0.14 -0.55 8.46 8.35 1iv6A18 SER 417 HA 0.09 0.14 0.34 -0.75 4.49 4.31 1iv6A18 SER 417 HB2 0.21 -0.07 0.01 -0.04 3.95 4.06 1iv6A18 SER 417 HB3 0.12 0.09 0.07 -0.04 3.93 4.16 1iv6A18 VAL 418 H -0.00 0.05 -0.33 -0.55 8.24 7.40 1iv6A18 VAL 418 HA -0.11 0.12 0.46 -0.75 4.13 3.85 1iv6A18 VAL 418 HB -0.01 -0.05 0.08 -0.04 2.12 2.10 1iv6A18 VAL 418 HG13 -0.03 0.03 -0.08 -0.04 0.97 0.85 1iv6A18 VAL 418 HG23 -0.01 0.02 0.02 -0.04 0.95 0.94 1iv6A18 MET 419 H 0.02 0.02 -0.15 -0.55 8.47 7.81 1iv6A18 MET 419 HA 0.05 0.06 0.36 -0.75 4.52 4.24 1iv6A18 MET 419 HB2 0.20 0.05 0.07 -0.04 2.15 2.43 1iv6A18 MET 419 HB3 0.39 0.07 0.05 -0.04 2.03 2.51 1iv6A18 MET 419 HG2 0.06 -0.21 0.17 -0.04 2.63 2.60 1iv6A18 MET 419 HG3 0.08 0.19 0.15 -0.04 2.56 2.94 1iv6A18 MET 419 HE3 0.02 0.03 0.05 -0.04 2.10 2.15 1iv6A18 LEU 420 H -0.00 0.50 -0.36 -0.55 8.37 7.96 1iv6A18 LEU 420 HA -0.18 0.03 0.37 -0.75 4.35 3.81 1iv6A18 LEU 420 HB2 -0.14 0.05 0.11 -0.04 1.64 1.62 1iv6A18 LEU 420 HB3 -0.30 -0.02 -0.04 -0.04 1.64 1.24 1iv6A18 LEU 420 HG -0.06 -0.02 -0.02 -0.04 1.64 1.50 1iv6A18 LEU 420 HD13 0.13 -0.04 -0.23 -0.04 0.93 0.75 1iv6A18 LEU 420 HD23 0.36 0.01 -0.04 -0.04 0.89 1.18 1iv6A18 LYS 421 H -0.58 0.51 -0.12 -0.55 8.42 7.68 1iv6A18 LYS 421 HA -1.03 -0.02 0.44 -0.75 4.32 2.95 1iv6A18 LYS 421 HB2 -0.36 0.11 0.24 -0.04 1.87 1.81 1iv6A18 LYS 421 HB3 -0.29 -0.01 0.02 -0.04 1.79 1.47 1iv6A18 LYS 421 HG2 -0.89 -0.05 0.08 -0.04 1.46 0.56 1iv6A18 LYS 421 HG3 -1.68 0.03 0.11 -0.04 1.46 -0.12 1iv6A18 LYS 421 HD2 -0.08 0.03 0.02 -0.04 1.69 1.62 1iv6A18 LYS 421 HD3 0.10 -0.06 0.02 -0.04 1.68 1.69 1iv6A18 LYS 421 HE2 -0.15 0.01 -0.06 -0.04 2.99 2.75 1iv6A18 LYS 421 HE3 0.01 0.01 -0.05 -0.04 2.99 2.92 1iv6A18 ASP 422 H -0.23 0.63 -0.10 -0.55 8.40 8.14 1iv6A18 ASP 422 HA -0.14 0.01 0.40 -0.75 4.63 4.15 1iv6A18 ASP 422 HB2 -0.10 0.07 0.16 -0.04 2.71 2.79 1iv6A18 ASP 422 HB3 -0.10 -0.01 0.01 -0.04 2.70 2.56 1iv6A18 ARG 423 H -0.34 0.66 -0.05 -0.55 8.46 8.17 1iv6A18 ARG 423 HA -0.46 -0.01 0.37 -0.75 4.34 3.49 1iv6A18 ARG 423 HB2 -1.52 -0.00 0.11 -0.04 1.90 0.45 1iv6A18 ARG 423 HB3 -0.99 0.11 0.19 -0.04 1.80 1.06 1iv6A18 ARG 423 HG2 -2.07 -0.04 -0.04 -0.04 1.67 -0.52 1iv6A18 ARG 423 HG3 -0.60 0.02 -0.24 -0.04 1.67 0.80 1iv6A18 ARG 423 HD2 -0.56 -0.01 0.06 -0.04 3.22 2.67 1iv6A18 ARG 423 HD3 -1.47 -0.02 0.03 -0.04 3.22 1.72 1iv6A18 TRP 424 H -0.21 0.63 -0.06 -0.55 7.97 7.79 1iv6A18 TRP 424 HA -0.17 0.01 0.38 -0.75 4.62 4.08 1iv6A18 TRP 424 HB2 -0.14 0.02 0.09 -0.04 3.23 3.16 1iv6A18 TRP 424 HB3 -0.26 0.05 0.13 -0.04 3.23 3.11 1iv6A18 TRP 424 HD1 0.38 -0.01 -0.06 -0.04 7.22 7.49 1iv6A18 TRP 424 HE1 0.17 0.00 -0.03 -0.04 10.20 10.30 1iv6A18 TRP 424 HE3 -0.02 -0.01 -0.03 -0.04 7.59 7.50 1iv6A18 TRP 424 HZ2 0.06 0.02 -0.03 -0.04 7.44 7.45 1iv6A18 TRP 424 HZ3 0.03 0.01 -0.04 -0.04 7.13 7.09 1iv6A18 TRP 424 HH2 0.04 0.04 -0.04 -0.04 7.19 7.19 1iv6A18 ARG 425 H -0.09 0.69 -0.06 -0.55 8.46 8.44 1iv6A18 ARG 425 HA -0.19 -0.01 0.44 -0.75 4.34 3.82 1iv6A18 ARG 425 HB2 -0.11 0.10 0.19 -0.04 1.90 2.04 1iv6A18 ARG 425 HB3 -0.09 -0.04 0.02 -0.04 1.80 1.66 1iv6A18 ARG 425 HG2 0.01 -0.04 0.05 -0.04 1.67 1.64 1iv6A18 ARG 425 HG3 -0.01 0.08 0.10 -0.04 1.67 1.80 1iv6A18 ARG 425 HD2 -0.02 -0.00 -0.01 -0.04 3.22 3.14 1iv6A18 ARG 425 HD3 0.01 -0.05 -0.01 -0.04 3.22 3.12 1iv6A18 THR 426 H -0.17 0.67 -0.04 -0.55 8.28 8.19 1iv6A18 THR 426 HA -0.13 -0.01 0.41 -0.75 4.39 3.91 1iv6A18 THR 426 HB -0.18 0.11 0.17 -0.04 4.32 4.38 1iv6A18 THR 426 HG23 -0.10 -0.02 -0.05 -0.04 1.22 1.01 1iv6A18 MET 427 H -0.23 0.57 -0.15 -0.55 8.47 8.11 1iv6A18 MET 427 HA -0.17 0.01 0.40 -0.75 4.52 4.00 1iv6A18 MET 427 HB2 -0.21 0.13 0.19 -0.04 2.15 2.22 1iv6A18 MET 427 HB3 -0.35 -0.06 -0.03 -0.04 2.03 1.55 1iv6A18 MET 427 HG2 -0.12 -0.01 0.02 -0.04 2.63 2.48 1iv6A18 MET 427 HG3 -0.02 -0.06 -0.02 -0.04 2.56 2.42 1iv6A18 MET 427 HE3 0.02 -0.01 -0.03 -0.04 2.10 2.03 1iv6A18 LYS 428 H -0.49 0.64 -0.10 -0.55 8.42 7.92 1iv6A18 LYS 428 HA -0.42 -0.21 0.47 -0.75 4.32 3.41 1iv6A18 LYS 428 HB2 -0.38 0.15 0.19 -0.04 1.87 1.79 1iv6A18 LYS 428 HB3 -0.28 -0.03 0.05 -0.04 1.79 1.48 1iv6A18 LYS 428 HG2 -0.71 -0.11 0.07 -0.04 1.46 0.67 1iv6A18 LYS 428 HG3 -1.57 0.12 0.07 -0.04 1.46 0.03 1iv6A18 LYS 428 HD2 -0.34 -0.05 -0.02 -0.04 1.69 1.24 1iv6A18 LYS 428 HD3 -0.56 -0.02 -0.10 -0.04 1.68 0.97 1iv6A18 LYS 428 HE2 -0.11 0.04 -0.00 -0.04 2.99 2.87 1iv6A18 LYS 428 HE3 -0.10 -0.00 0.01 -0.04 2.99 2.85 1iv6A18 LYS 429 H -0.19 0.46 -0.28 -0.55 8.42 7.85 1iv6A18 LYS 429 HA -0.10 -0.01 0.38 -0.75 4.32 3.83 1iv6A18 LYS 429 HB2 -0.08 -0.07 0.11 -0.04 1.87 1.78 1iv6A18 LYS 429 HB3 -0.11 0.07 0.17 -0.04 1.79 1.89 1iv6A18 LYS 429 HG2 -0.10 0.17 0.10 -0.04 1.46 1.59 1iv6A18 LYS 429 HG3 -0.07 -0.05 -0.20 -0.04 1.46 1.10 1iv6A18 LYS 429 HD2 -0.06 -0.06 0.01 -0.04 1.69 1.54 1iv6A18 LYS 429 HD3 -0.08 -0.03 0.07 -0.04 1.68 1.61 1iv6A18 LYS 429 HE2 -0.07 0.04 0.02 -0.04 2.99 2.93 1iv6A18 LYS 429 HE3 -0.05 -0.02 -0.02 -0.04 2.99 2.86 1iv6A18 LEU 430 H -0.12 0.30 -0.26 -0.55 8.37 7.75 1iv6A18 LEU 430 HA -0.06 0.15 0.74 -0.75 4.35 4.42 1iv6A18 LEU 430 HB2 -0.05 -0.01 0.11 -0.04 1.64 1.65 1iv6A18 LEU 430 HB3 -0.06 -0.04 0.02 -0.04 1.64 1.52 1iv6A18 LEU 430 HG -0.05 0.01 0.04 -0.04 1.64 1.61 1iv6A18 LEU 430 HD13 -0.04 -0.02 0.01 -0.04 0.93 0.83 1iv6A18 LEU 430 HD23 -0.09 0.00 -0.02 -0.04 0.89 0.74 1iv6A18 LYS 431 H -0.10 0.40 -0.62 -0.55 8.42 7.55 1iv6A18 LYS 431 HA -0.09 0.05 0.29 -0.75 4.32 3.83 1iv6A18 LYS 431 HB2 -0.05 -0.03 -0.03 -0.04 1.87 1.72 1iv6A18 LYS 431 HB3 -0.04 0.05 0.03 -0.04 1.79 1.79 1iv6A18 LYS 431 HG2 -0.03 0.08 -0.07 -0.04 1.46 1.40 1iv6A18 LYS 431 HG3 -0.04 0.01 0.04 -0.04 1.46 1.42 1iv6A18 LYS 431 HD2 -0.02 -0.04 0.01 -0.04 1.69 1.59 1iv6A18 LYS 431 HD3 -0.02 -0.02 0.01 -0.04 1.68 1.61 1iv6A18 LYS 431 HE2 -0.01 0.00 0.01 -0.04 2.99 2.95 1iv6A18 LYS 431 HE3 -0.02 -0.00 0.02 -0.04 2.99 2.95 1iv6A18 LEU 432 H -0.17 0.14 -0.05 -0.55 8.37 7.75 1iv6A18 LEU 432 HA -0.06 0.11 0.46 -0.75 4.35 4.11 1iv6A18 LEU 432 HB2 -0.15 0.10 -0.02 -0.04 1.64 1.53 1iv6A18 LEU 432 HB3 -0.33 -0.13 -0.09 -0.04 1.64 1.05 1iv6A18 LEU 432 HG -0.03 -0.00 -0.37 -0.04 1.64 1.20 1iv6A18 LEU 432 HD13 0.02 0.00 -0.03 -0.04 0.93 0.88 1iv6A18 LEU 432 HD23 -0.11 -0.03 -0.09 -0.04 0.89 0.62 1iv6A18 ILE 433 H -0.22 -0.00 -0.01 -0.55 8.25 7.47 1iv6A18 ILE 433 HA 0.03 0.00 0.32 -0.75 4.18 3.78 1iv6A18 ILE 433 HB -0.17 -0.02 0.08 -0.04 1.89 1.73 1iv6A18 ILE 433 HG12 0.00 0.01 -0.18 -0.04 1.49 1.28 1iv6A18 ILE 433 HG13 0.07 0.03 -0.08 -0.04 1.21 1.19 1iv6A18 ILE 433 HG23 -0.16 -0.01 0.11 -0.04 0.93 0.83 1iv6A18 ILE 433 HD13 0.11 -0.01 -0.02 -0.04 0.88 0.92 1iv6A18 SER 434 H 0.04 0.27 0.10 -0.55 8.46 8.33 1iv6A18 SER 434 HA 0.01 0.13 0.39 -0.75 4.49 4.26 1iv6A18 SER 434 HB2 0.02 0.02 0.03 -0.04 3.95 3.97 1iv6A18 SER 434 HB3 0.01 -0.05 0.05 -0.04 3.93 3.90