============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 14 0.840 2.226 10.669 5.756 -99.200 -91.000 TRP 16 1.040 -2.216 6.364 6.489 -99.200 -91.000 TRP6 16 1.020 -1.897 6.572 4.161 -99.200 -91.000 TYR 19 0.840 -10.726 2.158 0.296 -99.200 -91.000 TYR 29 0.840 -0.571 -13.063 8.120 -99.200 -91.000 TYR 33 0.840 -7.967 -3.633 -0.610 -99.200 -91.000 TYR 34 0.840 -5.630 0.348 6.760 -99.200 -91.000 HIS 46 0.900 -5.247 -0.194 -3.134 -99.200 -91.000 TYR 61 0.840 2.587 3.900 0.825 -99.200 -91.000 HIS 65 0.900 0.725 11.004 2.010 -99.200 -91.000 HIS 67 0.900 -0.793 15.627 4.382 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wj2A12 VAL 399 H -0.00 0.10 0.05 -0.55 8.24 7.84 1wj2A12 VAL 399 HA -0.00 -0.07 0.18 -0.75 4.13 3.48 1wj2A12 VAL 399 HB -0.00 -0.07 -0.04 -0.04 2.12 1.97 1wj2A12 VAL 399 HG13 -0.00 0.00 0.02 -0.04 0.97 0.94 1wj2A12 VAL 399 HG23 -0.01 0.00 -0.03 -0.04 0.95 0.88 1wj2A12 GLN 400 H -0.00 0.14 -0.05 -0.55 8.47 8.02 1wj2A12 GLN 400 HA -0.00 0.12 0.62 -0.75 4.36 4.34 1wj2A12 GLN 400 HB2 0.00 -0.08 -0.04 -0.04 2.15 2.00 1wj2A12 GLN 400 HB3 0.00 0.04 0.08 -0.04 2.02 2.10 1wj2A12 GLN 400 HG2 0.00 0.04 0.16 -0.04 2.40 2.56 1wj2A12 GLN 400 HG3 0.00 0.05 -0.18 -0.04 2.39 2.22 1wj2A12 GLN 400 HE21 0.00 -0.04 -0.05 -0.04 6.97 6.84 1wj2A12 GLN 400 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.63 1wj2A12 THR 401 H -0.00 0.12 0.06 -0.55 8.28 7.91 1wj2A12 THR 401 HA 0.00 0.20 0.80 -0.75 4.39 4.63 1wj2A12 THR 401 HB -0.00 -0.04 0.09 -0.04 4.32 4.33 1wj2A12 THR 401 HG23 -0.00 -0.00 -0.05 -0.04 1.22 1.12 1wj2A12 THR 402 H 0.00 0.21 0.12 -0.55 8.28 8.06 1wj2A12 THR 402 HA 0.01 0.10 0.68 -0.75 4.39 4.42 1wj2A12 THR 402 HB 0.01 -0.02 0.00 -0.04 4.32 4.26 1wj2A12 THR 402 HG23 0.01 0.01 -0.02 -0.04 1.22 1.18 1wj2A12 SER 403 H 0.01 0.20 0.11 -0.55 8.46 8.23 1wj2A12 SER 403 HA 0.01 0.19 0.94 -0.75 4.49 4.88 1wj2A12 SER 403 HB2 0.01 -0.00 0.01 -0.04 3.95 3.93 1wj2A12 SER 403 HB3 0.01 0.06 -0.09 -0.04 3.93 3.88 1wj2A12 GLU 404 H 0.01 0.16 0.09 -0.55 8.60 8.32 1wj2A12 GLU 404 HA 0.02 0.06 0.42 -0.75 4.29 4.03 1wj2A12 GLU 404 HB2 0.01 -0.02 0.17 -0.04 2.09 2.22 1wj2A12 GLU 404 HB3 0.01 0.03 -0.01 -0.04 1.99 1.99 1wj2A12 GLU 404 HG2 0.01 0.02 0.01 -0.04 2.34 2.33 1wj2A12 GLU 404 HG3 0.01 0.03 0.00 -0.04 2.34 2.34 1wj2A12 VAL 405 H 0.02 0.21 0.28 -0.55 8.24 8.20 1wj2A12 VAL 405 HA 0.03 0.04 0.44 -0.75 4.13 3.89 1wj2A12 VAL 405 HB 0.05 -0.04 -0.01 -0.04 2.12 2.08 1wj2A12 VAL 405 HG13 0.04 0.05 0.03 -0.04 0.97 1.06 1wj2A12 VAL 405 HG23 0.04 0.01 0.14 -0.04 0.95 1.10 1wj2A12 ASP 406 H 0.02 0.20 0.12 -0.55 8.40 8.20 1wj2A12 ASP 406 HA 0.01 0.16 0.65 -0.75 4.63 4.69 1wj2A12 ASP 406 HB2 0.01 0.02 0.17 -0.04 2.71 2.87 1wj2A12 ASP 406 HB3 0.00 0.00 0.23 -0.04 2.70 2.89 1wj2A12 LEU 407 H 0.02 0.38 -0.57 -0.55 8.37 7.65 1wj2A12 LEU 407 HA -0.05 0.21 0.66 -0.75 4.35 4.41 1wj2A12 LEU 407 HB2 0.04 -0.05 -0.07 -0.04 1.64 1.51 1wj2A12 LEU 407 HB3 0.03 0.03 0.09 -0.04 1.64 1.75 1wj2A12 LEU 407 HG 0.02 -0.02 -0.06 -0.04 1.64 1.54 1wj2A12 LEU 407 HD13 -0.07 0.01 -0.06 -0.04 0.93 0.77 1wj2A12 LEU 407 HD23 -0.43 0.00 -0.12 -0.04 0.89 0.31 1wj2A12 LEU 408 H 0.00 0.15 -0.64 -0.55 8.37 7.34 1wj2A12 LEU 408 HA 0.02 0.01 0.40 -0.75 4.35 4.03 1wj2A12 LEU 408 HB2 0.01 -0.01 0.02 -0.04 1.64 1.62 1wj2A12 LEU 408 HB3 0.01 0.08 -0.14 -0.04 1.64 1.55 1wj2A12 LEU 408 HG 0.01 0.01 0.01 -0.04 1.64 1.63 1wj2A12 LEU 408 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.85 1wj2A12 LEU 408 HD23 0.01 0.01 -0.04 -0.04 0.89 0.83 1wj2A12 ASP 409 H 0.03 0.11 0.19 -0.55 8.40 8.18 1wj2A12 ASP 409 HA 0.09 0.02 0.40 -0.75 4.63 4.38 1wj2A12 ASP 409 HB2 0.05 0.06 0.14 -0.04 2.71 2.92 1wj2A12 ASP 409 HB3 0.02 0.00 0.12 -0.04 2.70 2.81 1wj2A12 ASP 410 H 0.07 0.11 0.16 -0.55 8.40 8.19 1wj2A12 ASP 410 HA -0.01 0.19 0.69 -0.75 4.63 4.74 1wj2A12 ASP 410 HB2 0.01 0.13 -0.18 -0.04 2.71 2.62 1wj2A12 ASP 410 HB3 0.01 -0.03 0.11 -0.04 2.70 2.75 1wj2A12 GLY 411 H -0.02 0.07 -0.14 -0.55 8.43 7.79 1wj2A12 GLY 411 HA2 -0.28 0.12 0.38 -0.51 4.01 3.72 1wj2A12 GLY 411 HA3 -0.21 0.06 0.39 -0.51 4.01 3.74 1wj2A12 TYR 412 H 0.20 0.17 0.12 -0.55 8.29 8.22 1wj2A12 TYR 412 HA -0.12 0.25 0.90 -0.75 4.56 4.83 1wj2A12 TYR 412 HB2 -0.62 -0.03 -0.09 -0.04 3.06 2.28 1wj2A12 TYR 412 HB3 -0.58 0.01 -0.03 -0.04 2.98 2.35 1wj2A12 TYR 412 HD2 0.15 0.00 -0.07 -0.04 7.15 7.20 1wj2A12 TYR 412 HE2 -0.21 0.05 -0.07 -0.04 6.85 6.58 1wj2A12 ARG 413 H -0.13 0.18 0.06 -0.55 8.46 8.02 1wj2A12 ARG 413 HA -0.02 0.10 0.62 -0.75 4.34 4.29 1wj2A12 ARG 413 HB2 -0.07 -0.03 0.11 -0.04 1.90 1.87 1wj2A12 ARG 413 HB3 -0.10 0.04 0.12 -0.04 1.80 1.82 1wj2A12 ARG 413 HG2 0.01 0.10 -0.02 -0.04 1.67 1.72 1wj2A12 ARG 413 HG3 -0.01 -0.03 0.02 -0.04 1.67 1.61 1wj2A12 ARG 413 HD2 -0.04 -0.04 0.03 -0.04 3.22 3.13 1wj2A12 ARG 413 HD3 -0.03 0.12 0.03 -0.04 3.22 3.30 1wj2A12 TRP 414 H 0.20 0.25 0.22 -0.55 7.97 8.09 1wj2A12 TRP 414 HA 0.13 0.17 0.57 -0.75 4.62 4.74 1wj2A12 TRP 414 HB2 -0.03 0.05 -0.02 -0.04 3.23 3.19 1wj2A12 TRP 414 HB3 0.13 -0.12 -0.02 -0.04 3.23 3.18 1wj2A12 TRP 414 HD1 0.05 0.11 0.02 -0.04 7.22 7.35 1wj2A12 TRP 414 HE1 0.29 -0.07 -0.06 -0.04 10.20 10.32 1wj2A12 TRP 414 HE3 0.18 -0.11 -0.22 -0.04 7.59 7.40 1wj2A12 TRP 414 HZ2 0.35 0.03 -0.13 -0.04 7.44 7.66 1wj2A12 TRP 414 HZ3 0.12 0.02 -0.26 -0.04 7.13 6.96 1wj2A12 TRP 414 HH2 0.35 0.03 -0.20 -0.04 7.19 7.34 1wj2A12 ARG 415 H 0.48 0.12 0.27 -0.55 8.46 8.77 1wj2A12 ARG 415 HA 0.27 0.14 0.82 -0.75 4.34 4.81 1wj2A12 ARG 415 HB2 0.16 0.02 -0.12 -0.04 1.90 1.91 1wj2A12 ARG 415 HB3 0.20 0.04 -0.05 -0.04 1.80 1.95 1wj2A12 ARG 415 HG2 0.10 0.01 0.02 -0.04 1.67 1.77 1wj2A12 ARG 415 HG3 0.15 0.02 0.11 -0.04 1.67 1.90 1wj2A12 ARG 415 HD2 0.12 -0.06 0.14 -0.04 3.22 3.38 1wj2A12 ARG 415 HD3 0.14 0.24 0.18 -0.04 3.22 3.75 1wj2A12 LYS 416 H 0.23 0.17 0.17 -0.55 8.42 8.44 1wj2A12 LYS 416 HA 0.14 0.19 0.87 -0.75 4.32 4.76 1wj2A12 LYS 416 HB2 0.19 -0.04 0.08 -0.04 1.87 2.05 1wj2A12 LYS 416 HB3 0.07 0.04 0.03 -0.04 1.79 1.90 1wj2A12 LYS 416 HG2 -0.11 0.05 -0.11 -0.04 1.46 1.24 1wj2A12 LYS 416 HG3 -0.31 0.01 0.01 -0.04 1.46 1.13 1wj2A12 LYS 416 HD2 0.14 -0.03 -0.04 -0.04 1.69 1.72 1wj2A12 LYS 416 HD3 -0.02 0.03 -0.05 -0.04 1.68 1.60 1wj2A12 LYS 416 HE2 -0.67 -0.09 -0.02 -0.04 2.99 2.17 1wj2A12 LYS 416 HE3 -0.08 -0.01 -0.06 -0.04 2.99 2.80 1wj2A12 TYR 417 H -0.08 0.30 0.34 -0.55 8.29 8.30 1wj2A12 TYR 417 HA 0.04 0.19 0.95 -0.75 4.56 4.99 1wj2A12 TYR 417 HB2 0.03 -0.02 0.02 -0.04 3.06 3.06 1wj2A12 TYR 417 HB3 0.07 0.02 -0.12 -0.04 2.98 2.91 1wj2A12 TYR 417 HD2 0.06 -0.00 -0.06 -0.04 7.15 7.11 1wj2A12 TYR 417 HE2 0.06 0.07 -0.24 -0.04 6.85 6.70 1wj2A12 GLY 418 H -1.19 0.21 0.33 -0.55 8.43 7.23 1wj2A12 GLY 418 HA2 -0.15 0.23 0.94 -0.51 4.01 4.52 1wj2A12 GLY 418 HA3 -0.39 0.02 0.30 -0.51 4.01 3.42 1wj2A12 GLN 419 H -0.06 0.23 0.11 -0.55 8.47 8.21 1wj2A12 GLN 419 HA 0.06 0.02 0.55 -0.75 4.36 4.24 1wj2A12 GLN 419 HB2 -0.11 0.23 0.19 -0.04 2.15 2.42 1wj2A12 GLN 419 HB3 -0.15 -0.01 -0.02 -0.04 2.02 1.80 1wj2A12 GLN 419 HG2 -0.07 -0.02 -0.13 -0.04 2.40 2.15 1wj2A12 GLN 419 HG3 -0.05 -0.04 0.13 -0.04 2.39 2.39 1wj2A12 GLN 419 HE21 -0.07 -0.02 -0.03 -0.04 6.97 6.81 1wj2A12 GLN 419 HE22 -0.04 -0.02 -0.04 -0.04 7.69 7.54 1wj2A12 LYS 420 H 0.11 0.16 0.13 -0.55 8.42 8.26 1wj2A12 LYS 420 HA 0.00 0.23 0.97 -0.75 4.32 4.77 1wj2A12 LYS 420 HB2 0.02 0.00 0.13 -0.04 1.87 1.98 1wj2A12 LYS 420 HB3 0.02 0.02 -0.02 -0.04 1.79 1.78 1wj2A12 LYS 420 HG2 0.17 -0.00 -0.07 -0.04 1.46 1.52 1wj2A12 LYS 420 HG3 0.17 -0.04 -0.04 -0.04 1.46 1.51 1wj2A12 LYS 420 HD2 0.08 -0.03 -0.17 -0.04 1.69 1.54 1wj2A12 LYS 420 HD3 0.03 0.09 -0.18 -0.04 1.68 1.58 1wj2A12 LYS 420 HE2 0.01 0.03 -0.04 -0.04 2.99 2.94 1wj2A12 LYS 420 HE3 0.01 -0.01 -0.07 -0.04 2.99 2.88 1wj2A12 VAL 421 H -0.00 0.20 0.19 -0.55 8.24 8.07 1wj2A12 VAL 421 HA -0.02 0.10 1.03 -0.75 4.13 4.49 1wj2A12 VAL 421 HB -0.02 0.01 -0.03 -0.04 2.12 2.05 1wj2A12 VAL 421 HG13 -0.01 -0.01 0.04 -0.04 0.97 0.95 1wj2A12 VAL 421 HG23 -0.02 0.01 0.00 -0.04 0.95 0.91 1wj2A12 VAL 422 H -0.01 0.21 0.13 -0.55 8.24 8.02 1wj2A12 VAL 422 HA 0.00 0.12 0.67 -0.75 4.13 4.18 1wj2A12 VAL 422 HB 0.01 0.10 0.05 -0.04 2.12 2.23 1wj2A12 VAL 422 HG13 0.01 -0.01 -0.05 -0.04 0.97 0.88 1wj2A12 VAL 422 HG23 0.00 0.04 -0.07 -0.04 0.95 0.87 1wj2A12 LYS 423 H 0.00 0.16 0.11 -0.55 8.42 8.14 1wj2A12 LYS 423 HA -0.01 0.19 0.78 -0.75 4.32 4.52 1wj2A12 LYS 423 HB2 -0.00 -0.02 0.20 -0.04 1.87 2.01 1wj2A12 LYS 423 HB3 -0.00 0.03 0.13 -0.04 1.79 1.90 1wj2A12 LYS 423 HG2 -0.00 0.03 -0.09 -0.04 1.46 1.35 1wj2A12 LYS 423 HG3 -0.00 0.00 0.02 -0.04 1.46 1.43 1wj2A12 LYS 423 HD2 -0.01 -0.00 -0.02 -0.04 1.69 1.62 1wj2A12 LYS 423 HD3 -0.01 0.05 -0.03 -0.04 1.68 1.65 1wj2A12 LYS 423 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.92 1wj2A12 LYS 423 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.92 1wj2A12 GLY 424 H -0.01 0.35 -0.07 -0.55 8.43 8.16 1wj2A12 GLY 424 HA2 -0.01 0.03 0.30 -0.51 4.01 3.82 1wj2A12 GLY 424 HA3 0.00 0.20 0.83 -0.51 4.01 4.54 1wj2A12 ASN 425 H 0.00 0.05 -0.33 -0.55 8.53 7.71 1wj2A12 ASN 425 HA 0.02 0.16 0.72 -0.75 4.76 4.90 1wj2A12 ASN 425 HB2 0.02 -0.07 0.09 -0.04 2.88 2.88 1wj2A12 ASN 425 HB3 0.06 0.18 0.08 -0.04 2.79 3.07 1wj2A12 ASN 425 HD21 0.01 -0.06 -0.21 -0.04 7.03 6.73 1wj2A12 ASN 425 HD22 0.02 -0.04 -0.02 -0.04 7.74 7.65 1wj2A12 PRO 426 HA -0.10 0.04 0.30 -0.51 4.44 4.17 1wj2A12 PRO 426 HB2 -0.47 0.00 0.05 -0.04 2.28 1.82 1wj2A12 PRO 426 HB3 -0.21 0.02 0.08 -0.04 2.02 1.86 1wj2A12 PRO 426 HG2 -0.09 0.04 0.10 -0.04 2.03 2.04 1wj2A12 PRO 426 HG3 -0.08 0.05 0.09 -0.04 2.03 2.06 1wj2A12 PRO 426 HD2 0.03 0.02 0.26 -0.04 3.68 3.95 1wj2A12 PRO 426 HD3 -0.01 0.46 0.38 -0.04 3.65 4.44 1wj2A12 TYR 427 H 0.02 0.03 -0.22 -0.55 8.29 7.57 1wj2A12 TYR 427 HA -0.03 0.08 0.55 -0.75 4.56 4.40 1wj2A12 TYR 427 HB2 -0.03 0.02 0.17 -0.04 3.06 3.18 1wj2A12 TYR 427 HB3 -0.04 0.03 0.05 -0.04 2.98 2.99 1wj2A12 TYR 427 HD2 -0.02 -0.00 0.01 -0.04 7.15 7.09 1wj2A12 TYR 427 HE2 -0.01 0.01 -0.01 -0.04 6.85 6.80 1wj2A12 PRO 428 HA -0.02 -0.03 0.43 -0.51 4.44 4.31 1wj2A12 PRO 428 HB2 -0.04 0.01 0.02 -0.04 2.28 2.23 1wj2A12 PRO 428 HB3 -0.03 0.03 0.20 -0.04 2.02 2.18 1wj2A12 PRO 428 HG2 -0.01 -0.02 0.08 -0.04 2.03 2.03 1wj2A12 PRO 428 HG3 -0.03 0.07 0.14 -0.04 2.03 2.18 1wj2A12 PRO 428 HD2 0.05 0.01 0.18 -0.04 3.68 3.88 1wj2A12 PRO 428 HD3 -0.03 0.41 0.45 -0.04 3.65 4.44 1wj2A12 ARG 429 H -0.08 0.44 0.35 -0.55 8.46 8.62 1wj2A12 ARG 429 HA -0.20 0.21 1.07 -0.75 4.34 4.67 1wj2A12 ARG 429 HB2 -0.08 0.03 0.07 -0.04 1.90 1.88 1wj2A12 ARG 429 HB3 -0.34 0.00 0.02 -0.04 1.80 1.44 1wj2A12 ARG 429 HG2 -0.06 0.19 -0.29 -0.04 1.67 1.46 1wj2A12 ARG 429 HG3 -0.02 -0.11 -0.24 -0.04 1.67 1.26 1wj2A12 ARG 429 HD2 0.04 -0.04 -0.11 -0.04 3.22 3.07 1wj2A12 ARG 429 HD3 -0.07 0.04 -0.02 -0.04 3.22 3.13 1wj2A12 SER 430 H -0.44 0.44 0.32 -0.55 8.46 8.23 1wj2A12 SER 430 HA -0.45 0.21 1.08 -0.75 4.49 4.57 1wj2A12 SER 430 HB2 -0.32 -0.03 0.05 -0.04 3.95 3.61 1wj2A12 SER 430 HB3 -0.58 -0.02 0.06 -0.04 3.93 3.35 1wj2A12 TYR 431 H -0.50 0.32 0.26 -0.55 8.29 7.82 1wj2A12 TYR 431 HA -0.11 0.06 1.06 -0.75 4.56 4.82 1wj2A12 TYR 431 HB2 -0.78 0.01 0.24 -0.04 3.06 2.50 1wj2A12 TYR 431 HB3 -0.07 0.06 0.08 -0.04 2.98 3.01 1wj2A12 TYR 431 HD2 -0.34 0.05 -0.28 -0.04 7.15 6.54 1wj2A12 TYR 431 HE2 -0.22 -0.09 -0.11 -0.04 6.85 6.39 1wj2A12 TYR 432 H 0.09 0.25 0.24 -0.55 8.29 8.32 1wj2A12 TYR 432 HA 0.29 0.34 0.92 -0.75 4.56 5.36 1wj2A12 TYR 432 HB2 -0.08 0.01 0.03 -0.04 3.06 2.97 1wj2A12 TYR 432 HB3 0.27 -0.15 0.09 -0.04 2.98 3.15 1wj2A12 TYR 432 HD2 -0.02 0.02 -0.23 -0.04 7.15 6.87 1wj2A12 TYR 432 HE2 -0.04 0.02 -0.11 -0.04 6.85 6.67 1wj2A12 LYS 433 H 0.66 0.01 0.28 -0.55 8.42 8.81 1wj2A12 LYS 433 HA 0.58 -0.04 0.71 -0.75 4.32 4.81 1wj2A12 LYS 433 HB2 0.10 0.14 -0.09 -0.04 1.87 1.98 1wj2A12 LYS 433 HB3 0.14 0.09 0.02 -0.04 1.79 2.00 1wj2A12 LYS 433 HG2 0.19 0.01 -0.20 -0.04 1.46 1.42 1wj2A12 LYS 433 HG3 0.26 -0.09 0.14 -0.04 1.46 1.73 1wj2A12 LYS 433 HD2 0.04 -0.03 -0.12 -0.04 1.69 1.54 1wj2A12 LYS 433 HD3 -0.07 0.05 -0.17 -0.04 1.68 1.45 1wj2A12 LYS 433 HE2 -0.57 -0.02 -0.10 -0.04 2.99 2.26 1wj2A12 LYS 433 HE3 0.03 -0.01 -0.14 -0.04 2.99 2.84 1wj2A12 CYS 434 H 0.36 0.28 0.12 -0.55 8.50 8.71 1wj2A12 CYS 434 HA -0.39 0.23 0.47 -0.75 4.58 4.13 1wj2A12 CYS 434 HB2 -1.82 -0.05 -0.03 -0.04 2.97 1.03 1wj2A12 CYS 434 HB3 -0.33 -0.13 0.16 -0.04 2.97 2.63 1wj2A12 THR 435 H -0.04 0.36 0.37 -0.55 8.28 8.42 1wj2A12 THR 435 HA -0.04 0.19 0.88 -0.75 4.39 4.66 1wj2A12 THR 435 HB 0.02 0.00 0.04 -0.04 4.32 4.35 1wj2A12 THR 435 HG23 0.04 -0.00 0.10 -0.04 1.22 1.32 1wj2A12 THR 436 H -0.11 0.67 0.16 -0.55 8.28 8.45 1wj2A12 THR 436 HA -0.14 0.19 0.83 -0.75 4.39 4.52 1wj2A12 THR 436 HB -0.32 -0.20 -0.04 -0.04 4.32 3.72 1wj2A12 THR 436 HG23 -0.40 0.00 0.05 -0.04 1.22 0.84 1wj2A12 PRO 437 HA -0.05 0.10 0.37 -0.51 4.44 4.36 1wj2A12 PRO 437 HB2 -0.05 0.02 0.01 -0.04 2.28 2.22 1wj2A12 PRO 437 HB3 -0.04 0.04 0.11 -0.04 2.02 2.09 1wj2A12 PRO 437 HG2 -0.06 0.04 0.09 -0.04 2.03 2.05 1wj2A12 PRO 437 HG3 -0.05 0.07 0.11 -0.04 2.03 2.11 1wj2A12 PRO 437 HD2 -0.17 0.06 0.19 -0.04 3.68 3.73 1wj2A12 PRO 437 HD3 -0.11 0.18 0.25 -0.04 3.65 3.93 1wj2A12 GLY 438 H -0.11 0.04 -0.41 -0.55 8.43 7.41 1wj2A12 GLY 438 HA2 -0.03 0.23 0.77 -0.51 4.01 4.47 1wj2A12 GLY 438 HA3 -0.02 0.01 0.30 -0.51 4.01 3.79 1wj2A12 CYS 439 H -0.07 0.52 -0.21 -0.55 8.50 8.19 1wj2A12 CYS 439 HA -0.01 0.08 0.58 -0.75 4.58 4.48 1wj2A12 CYS 439 HB2 0.15 0.09 -0.10 -0.04 2.97 3.07 1wj2A12 CYS 439 HB3 -0.12 -0.08 -0.05 -0.04 2.97 2.69 1wj2A12 GLY 440 H -0.04 0.14 0.06 -0.55 8.43 8.05 1wj2A12 GLY 440 HA2 -0.04 0.42 1.00 -0.51 4.01 4.88 1wj2A12 GLY 440 HA3 -0.03 -0.01 0.37 -0.51 4.01 3.82 1wj2A12 VAL 441 H -0.08 0.24 0.01 -0.55 8.24 7.86 1wj2A12 VAL 441 HA -0.03 0.17 0.72 -0.75 4.13 4.24 1wj2A12 VAL 441 HB -0.13 -0.12 -0.02 -0.04 2.12 1.82 1wj2A12 VAL 441 HG13 0.06 0.04 -0.32 -0.04 0.97 0.70 1wj2A12 VAL 441 HG23 -0.42 -0.07 -0.27 -0.04 0.95 0.15 1wj2A12 ARG 442 H 0.05 0.73 0.36 -0.55 8.46 9.05 1wj2A12 ARG 442 HA 0.24 0.10 1.12 -0.75 4.34 5.05 1wj2A12 ARG 442 HB2 0.01 -0.01 0.19 -0.04 1.90 2.05 1wj2A12 ARG 442 HB3 0.11 0.02 0.02 -0.04 1.80 1.91 1wj2A12 ARG 442 HG2 -0.01 0.04 -0.25 -0.04 1.67 1.41 1wj2A12 ARG 442 HG3 -0.04 0.03 -0.09 -0.04 1.67 1.53 1wj2A12 ARG 442 HD2 -0.07 -0.05 -0.04 -0.04 3.22 3.02 1wj2A12 ARG 442 HD3 -0.39 0.06 -0.05 -0.04 3.22 2.80 1wj2A12 LYS 443 H 0.24 0.39 0.09 -0.55 8.42 8.59 1wj2A12 LYS 443 HA -0.24 0.40 1.08 -0.75 4.32 4.80 1wj2A12 LYS 443 HB2 -0.77 0.02 -0.19 -0.04 1.87 0.88 1wj2A12 LYS 443 HB3 -0.32 -0.03 -0.21 -0.04 1.79 1.19 1wj2A12 LYS 443 HG2 -0.38 -0.06 -0.17 -0.04 1.46 0.81 1wj2A12 LYS 443 HG3 -0.27 -0.05 -0.14 -0.04 1.46 0.96 1wj2A12 LYS 443 HD2 -0.96 0.05 -0.18 -0.04 1.69 0.56 1wj2A12 LYS 443 HD3 -2.50 -0.01 -0.16 -0.04 1.68 -1.04 1wj2A12 LYS 443 HE2 -1.64 0.03 -0.12 -0.04 2.99 1.21 1wj2A12 LYS 443 HE3 -1.00 -0.09 -0.12 -0.04 2.99 1.74 1wj2A12 HIS 444 H -0.20 0.40 0.23 -0.55 8.41 8.29 1wj2A12 HIS 444 HA 0.09 0.15 1.04 -0.75 4.63 5.16 1wj2A12 HIS 444 HB2 0.07 -0.10 0.19 -0.04 3.26 3.37 1wj2A12 HIS 444 HB3 0.25 0.07 0.04 -0.04 3.20 3.51 1wj2A12 HIS 444 HD2 0.08 -0.03 0.01 -0.04 6.97 6.99 1wj2A12 HIS 444 HE1 0.12 0.02 -0.09 -0.04 7.75 7.75 1wj2A12 VAL 445 H -0.16 0.51 0.31 -0.55 8.24 8.35 1wj2A12 VAL 445 HA -0.09 0.16 0.90 -0.75 4.13 4.35 1wj2A12 VAL 445 HB -0.12 -0.03 0.18 -0.04 2.12 2.11 1wj2A12 VAL 445 HG13 -0.06 0.01 -0.13 -0.04 0.97 0.75 1wj2A12 VAL 445 HG23 0.04 -0.00 -0.16 -0.04 0.95 0.78 1wj2A12 GLU 446 H -0.06 0.62 0.26 -0.55 8.60 8.87 1wj2A12 GLU 446 HA -0.10 0.17 1.02 -0.75 4.29 4.63 1wj2A12 GLU 446 HB2 -0.01 0.07 0.11 -0.04 2.09 2.22 1wj2A12 GLU 446 HB3 -0.02 -0.05 -0.03 -0.04 1.99 1.85 1wj2A12 GLU 446 HG2 0.01 -0.02 -0.05 -0.04 2.34 2.24 1wj2A12 GLU 446 HG3 -0.07 0.08 -0.07 -0.04 2.34 2.23 1wj2A12 ARG 447 H -0.06 0.30 0.12 -0.55 8.46 8.26 1wj2A12 ARG 447 HA -0.10 0.16 0.92 -0.75 4.34 4.56 1wj2A12 ARG 447 HB2 -0.07 0.09 0.18 -0.04 1.90 2.05 1wj2A12 ARG 447 HB3 -0.32 0.02 -0.00 -0.04 1.80 1.46 1wj2A12 ARG 447 HG2 -0.15 -0.00 -0.10 -0.04 1.67 1.37 1wj2A12 ARG 447 HG3 -0.12 0.01 -0.09 -0.04 1.67 1.43 1wj2A12 ARG 447 HD2 -0.29 -0.01 -0.05 -0.04 3.22 2.83 1wj2A12 ARG 447 HD3 -0.68 0.02 -0.05 -0.04 3.22 2.47 1wj2A12 ALA 448 H -0.05 0.48 0.28 -0.55 8.40 8.56 1wj2A12 ALA 448 HA -0.00 -0.04 0.47 -0.75 4.34 4.01 1wj2A12 ALA 448 HB3 -0.01 -0.02 0.09 -0.04 1.41 1.43 1wj2A12 ALA 449 H 0.04 0.12 0.32 -0.55 8.40 8.33 1wj2A12 ALA 449 HA 0.10 0.17 0.70 -0.75 4.34 4.55 1wj2A12 ALA 449 HB3 0.11 0.03 0.17 -0.04 1.41 1.67 1wj2A12 THR 450 H 0.03 0.00 0.11 -0.55 8.28 7.87 1wj2A12 THR 450 HA 0.02 0.10 0.37 -0.75 4.39 4.13 1wj2A12 THR 450 HB 0.01 0.04 0.05 -0.04 4.32 4.39 1wj2A12 THR 450 HG23 0.01 0.00 0.04 -0.04 1.22 1.24 1wj2A12 ASP 451 H 0.01 -0.13 -0.58 -0.55 8.40 7.16 1wj2A12 ASP 451 HA 0.01 0.15 0.50 -0.75 4.63 4.54 1wj2A12 ASP 451 HB2 0.00 -0.14 -0.06 -0.04 2.71 2.47 1wj2A12 ASP 451 HB3 -0.00 0.04 -0.25 -0.04 2.70 2.45 1wj2A12 PRO 452 HA 0.01 0.10 0.37 -0.51 4.44 4.40 1wj2A12 PRO 452 HB2 0.00 0.04 0.21 -0.04 2.28 2.49 1wj2A12 PRO 452 HB3 0.00 0.02 0.12 -0.04 2.02 2.12 1wj2A12 PRO 452 HG2 -0.00 0.04 0.03 -0.04 2.03 2.05 1wj2A12 PRO 452 HG3 0.00 0.02 0.07 -0.04 2.03 2.08 1wj2A12 PRO 452 HD2 0.00 0.03 0.09 -0.04 3.68 3.76 1wj2A12 PRO 452 HD3 0.00 0.15 0.15 -0.04 3.65 3.92 1wj2A12 LYS 453 H 0.00 0.75 0.29 -0.55 8.42 8.91 1wj2A12 LYS 453 HA -0.04 0.05 0.37 -0.75 4.32 3.95 1wj2A12 LYS 453 HB2 -0.01 0.22 0.07 -0.04 1.87 2.10 1wj2A12 LYS 453 HB3 -0.03 -0.06 0.09 -0.04 1.79 1.75 1wj2A12 LYS 453 HG2 0.01 -0.00 -0.07 -0.04 1.46 1.36 1wj2A12 LYS 453 HG3 0.00 -0.02 -0.07 -0.04 1.46 1.33 1wj2A12 LYS 453 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.61 1wj2A12 LYS 453 HD3 -0.05 -0.00 0.00 -0.04 1.68 1.58 1wj2A12 LYS 453 HE2 0.02 0.04 0.05 -0.04 2.99 3.06 1wj2A12 LYS 453 HE3 0.05 0.02 0.04 -0.04 2.99 3.07 1wj2A12 ALA 454 H -0.04 0.44 0.09 -0.55 8.40 8.34 1wj2A12 ALA 454 HA -0.03 0.21 0.89 -0.75 4.34 4.67 1wj2A12 ALA 454 HB3 -0.02 -0.03 -0.09 -0.04 1.41 1.23 1wj2A12 VAL 455 H -0.03 0.23 0.06 -0.55 8.24 7.95 1wj2A12 VAL 455 HA -0.07 0.20 1.05 -0.75 4.13 4.56 1wj2A12 VAL 455 HB -0.04 0.00 0.16 -0.04 2.12 2.20 1wj2A12 VAL 455 HG13 -0.06 0.01 -0.16 -0.04 0.97 0.72 1wj2A12 VAL 455 HG23 -0.09 -0.01 -0.24 -0.04 0.95 0.57 1wj2A12 VAL 456 H -0.03 0.42 0.20 -0.55 8.24 8.28 1wj2A12 VAL 456 HA 0.00 0.13 0.84 -0.75 4.13 4.35 1wj2A12 VAL 456 HB -0.00 -0.02 0.02 -0.04 2.12 2.08 1wj2A12 VAL 456 HG13 -0.00 0.06 0.09 -0.04 0.97 1.08 1wj2A12 VAL 456 HG23 0.02 -0.01 -0.08 -0.04 0.95 0.84 1wj2A12 THR 457 H 0.01 0.21 0.19 -0.55 8.28 8.15 1wj2A12 THR 457 HA -0.08 0.41 1.12 -0.75 4.39 5.08 1wj2A12 THR 457 HB -0.07 -0.04 0.04 -0.04 4.32 4.21 1wj2A12 THR 457 HG23 -0.41 0.02 -0.16 -0.04 1.22 0.63 1wj2A12 THR 458 H -0.07 0.49 0.24 -0.55 8.28 8.40 1wj2A12 THR 458 HA 0.00 0.16 0.78 -0.75 4.39 4.58 1wj2A12 THR 458 HB -0.16 -0.06 0.26 -0.04 4.32 4.32 1wj2A12 THR 458 HG23 0.01 0.02 -0.03 -0.04 1.22 1.18 1wj2A12 TYR 459 H 0.13 0.29 0.11 -0.55 8.29 8.28 1wj2A12 TYR 459 HA -0.02 0.04 0.57 -0.75 4.56 4.39 1wj2A12 TYR 459 HB2 0.01 0.02 0.19 -0.04 3.06 3.23 1wj2A12 TYR 459 HB3 0.02 0.05 -0.00 -0.04 2.98 3.01 1wj2A12 TYR 459 HD2 0.09 0.05 -0.08 -0.04 7.15 7.17 1wj2A12 TYR 459 HE2 0.08 -0.00 -0.09 -0.04 6.85 6.79 1wj2A12 GLU 460 H -0.06 0.73 0.47 -0.55 8.60 9.19 1wj2A12 GLU 460 HA -0.00 0.06 0.83 -0.75 4.29 4.43 1wj2A12 GLU 460 HB2 -0.13 0.25 0.31 -0.04 2.09 2.47 1wj2A12 GLU 460 HB3 -0.03 -0.06 0.09 -0.04 1.99 1.94 1wj2A12 GLU 460 HG2 -0.02 -0.02 0.02 -0.04 2.34 2.28 1wj2A12 GLU 460 HG3 -0.07 -0.04 -0.14 -0.04 2.34 2.05 1wj2A12 GLY 461 H 0.00 0.19 0.21 -0.55 8.43 8.28 1wj2A12 GLY 461 HA2 -0.03 0.03 0.33 -0.51 4.01 3.84 1wj2A12 GLY 461 HA3 -0.04 0.15 0.92 -0.51 4.01 4.53 1wj2A12 LYS 462 H -0.09 0.22 0.15 -0.55 8.42 8.15 1wj2A12 LYS 462 HA -0.15 0.16 0.70 -0.75 4.32 4.27 1wj2A12 LYS 462 HB2 -0.04 -0.04 -0.06 -0.04 1.87 1.69 1wj2A12 LYS 462 HB3 -0.04 0.07 -0.11 -0.04 1.79 1.67 1wj2A12 LYS 462 HG2 -0.03 0.00 0.03 -0.04 1.46 1.42 1wj2A12 LYS 462 HG3 -0.04 0.27 -0.10 -0.04 1.46 1.55 1wj2A12 LYS 462 HD2 -0.02 -0.06 -0.12 -0.04 1.69 1.45 1wj2A12 LYS 462 HD3 -0.02 0.01 -0.05 -0.04 1.68 1.58 1wj2A12 LYS 462 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.89 1wj2A12 LYS 462 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.93 1wj2A12 HIS 463 H -0.12 0.19 0.09 -0.55 8.41 8.03 1wj2A12 HIS 463 HA -0.06 0.04 0.66 -0.75 4.63 4.52 1wj2A12 HIS 463 HB2 -0.26 0.04 0.18 -0.04 3.26 3.17 1wj2A12 HIS 463 HB3 -0.56 0.09 0.05 -0.04 3.20 2.73 1wj2A12 HIS 463 HD2 -0.29 0.04 -0.01 -0.04 6.97 6.66 1wj2A12 HIS 463 HE1 -0.86 -0.04 -0.11 -0.04 7.75 6.69 1wj2A12 ASN 464 H 0.13 0.19 0.18 -0.55 8.53 8.49 1wj2A12 ASN 464 HA 0.02 0.17 0.71 -0.75 4.76 4.91 1wj2A12 ASN 464 HB2 0.06 0.13 0.23 -0.04 2.88 3.26 1wj2A12 ASN 464 HB3 0.04 -0.00 0.25 -0.04 2.79 3.03 1wj2A12 ASN 464 HD21 0.00 0.09 -0.03 -0.04 7.03 7.04 1wj2A12 ASN 464 HD22 -0.01 -0.05 -0.10 -0.04 7.74 7.54 1wj2A12 HIS 465 H -0.10 0.19 -0.59 -0.55 8.41 7.37 1wj2A12 HIS 465 HA 0.01 0.12 0.68 -0.75 4.63 4.68 1wj2A12 HIS 465 HB2 0.01 0.06 0.01 -0.04 3.26 3.30 1wj2A12 HIS 465 HB3 0.01 0.05 -0.22 -0.04 3.20 2.99 1wj2A12 HIS 465 HD2 0.03 -0.14 -0.10 -0.04 6.97 6.71 1wj2A12 HIS 465 HE1 0.12 -0.03 -0.02 -0.04 7.75 7.78 1wj2A12 ASP 466 H 0.07 0.10 0.08 -0.55 8.40 8.09 1wj2A12 ASP 466 HA -0.02 0.05 0.41 -0.75 4.63 4.31 1wj2A12 ASP 466 HB2 0.03 -0.04 0.08 -0.04 2.71 2.74 1wj2A12 ASP 466 HB3 0.01 0.14 -0.04 -0.04 2.70 2.77 1wj2A12 LEU 467 H -0.02 0.05 0.15 -0.55 8.37 8.00 1wj2A12 LEU 467 HA -0.05 0.08 0.45 -0.75 4.35 4.07 1wj2A12 LEU 467 HB2 -0.05 -0.06 0.18 -0.04 1.64 1.67 1wj2A12 LEU 467 HB3 -0.12 0.11 0.04 -0.04 1.64 1.64 1wj2A12 LEU 467 HG -0.01 -0.04 0.08 -0.04 1.64 1.63 1wj2A12 LEU 467 HD13 -0.04 -0.01 0.04 -0.04 0.93 0.89 1wj2A12 LEU 467 HD23 -0.38 0.01 0.01 -0.04 0.89 0.49 1wj2A12 PRO 468 HA 0.01 0.04 0.29 -0.51 4.44 4.27 1wj2A12 PRO 468 HB2 -0.04 -0.00 -0.06 -0.04 2.28 2.14 1wj2A12 PRO 468 HB3 -0.01 -0.04 0.12 -0.04 2.02 2.05 1wj2A12 PRO 468 HG2 -0.03 0.04 0.09 -0.04 2.03 2.08 1wj2A12 PRO 468 HG3 0.05 0.01 0.11 -0.04 2.03 2.16 1wj2A12 PRO 468 HD2 -0.16 0.24 0.25 -0.04 3.68 3.97 1wj2A12 PRO 468 HD3 0.07 0.16 0.27 -0.04 3.65 4.11 1wj2A12 ALA 469 H -0.01 0.09 0.04 -0.55 8.40 7.97 1wj2A12 ALA 469 HA -0.02 0.23 0.45 -0.75 4.34 4.25 1wj2A12 ALA 469 HB3 -0.01 0.01 0.06 -0.04 1.41 1.43