============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. HIS 4 0.900 15.014 36.260 2.934 -99.200 -91.000 TYR 8 0.840 24.408 32.831 17.707 -99.200 -91.000 TYR 15 0.840 18.681 29.471 6.514 -99.200 -91.000 HIS 20 0.900 12.785 27.478 4.361 -99.200 -91.000 HIS 24 0.900 20.306 28.956 11.409 -99.200 -91.000 HIS 28 0.900 22.583 30.202 15.351 -99.200 -91.000 TYR 34 0.840 27.927 28.407 17.030 -99.200 -91.000 HIS 35 0.900 20.796 23.307 17.790 -99.200 -91.000 TRP 38 1.040 24.031 15.224 6.395 -99.200 -91.000 TRP6 38 1.020 25.012 16.087 4.426 -99.200 -91.000 TRP 43 1.040 27.099 14.337 16.484 -99.200 -91.000 TRP6 43 1.020 28.330 14.361 18.499 -99.200 -91.000 PHE 45 1.000 29.564 19.814 16.798 -99.200 -91.000 HIS 54 0.900 29.308 17.001 12.880 -99.200 -91.000 TYR 55 0.840 27.618 20.691 6.615 -99.200 -91.000 HIS 58 0.900 27.065 15.279 8.468 -99.200 -91.000 HIS 61 0.900 36.494 21.472 1.931 -99.200 -91.000 PHE 64 1.000 43.725 21.118 6.833 -99.200 -91.000 PHE 73 1.000 44.965 12.492 5.274 -99.200 -91.000 HIS 78 0.900 41.652 13.327 11.203 -99.200 -91.000 HIS 82 0.900 49.287 10.211 4.610 -99.200 -91.000 HIS 86 0.900 54.059 9.751 2.639 -99.200 -91.000 PHE 87 1.000 57.722 11.016 9.769 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wbsA1 THR 397 HA 0.03 -0.02 0.19 -0.75 4.39 3.83 2wbsA1 THR 397 HB 0.01 0.02 0.04 -0.04 4.32 4.35 2wbsA1 THR 397 HG23 0.01 -0.01 -0.04 -0.04 1.22 1.15 2wbsA1 ALA 398 H 0.01 0.19 0.00 -0.55 8.40 8.06 2wbsA1 ALA 398 HA 0.10 0.04 0.44 -0.75 4.34 4.16 2wbsA1 ALA 398 HB3 -0.00 -0.02 -0.18 -0.04 1.41 1.16 2wbsA1 THR 399 H 0.13 0.22 0.25 -0.55 8.28 8.32 2wbsA1 THR 399 HA -0.02 0.22 0.85 -0.75 4.39 4.68 2wbsA1 THR 399 HB -0.13 -0.03 0.09 -0.04 4.32 4.21 2wbsA1 THR 399 HG23 -0.02 0.04 -0.21 -0.04 1.22 0.99 2wbsA1 HIS 400 H 0.24 0.47 0.13 -0.55 8.41 8.70 2wbsA1 HIS 400 HA 0.07 0.15 0.70 -0.75 4.63 4.79 2wbsA1 HIS 400 HB2 0.17 -0.05 0.05 -0.04 3.26 3.39 2wbsA1 HIS 400 HB3 0.11 -0.00 -0.06 -0.04 3.20 3.20 2wbsA1 HIS 400 HD2 0.04 0.03 -0.05 -0.04 6.97 6.94 2wbsA1 HIS 400 HE1 0.03 0.16 0.01 -0.04 7.75 7.91 2wbsA1 THR 401 H 0.09 0.23 0.13 -0.55 8.28 8.19 2wbsA1 THR 401 HA 0.14 0.20 0.66 -0.75 4.39 4.63 2wbsA1 THR 401 HB 0.06 -0.06 -0.01 -0.04 4.32 4.27 2wbsA1 THR 401 HG23 0.06 0.09 -0.19 -0.04 1.22 1.15 2wbsA1 CYS 402 H 0.22 0.78 0.21 -0.55 8.50 9.17 2wbsA1 CYS 402 HA 0.21 0.05 0.66 -0.75 4.58 4.75 2wbsA1 CYS 402 HB2 0.49 0.10 0.11 -0.04 2.97 3.63 2wbsA1 CYS 402 HB3 0.31 -0.09 0.12 -0.04 2.97 3.28 2wbsA1 ASP 403 H 0.12 0.16 0.17 -0.55 8.40 8.30 2wbsA1 ASP 403 HA 0.07 0.22 0.80 -0.75 4.63 4.97 2wbsA1 ASP 403 HB2 0.06 0.00 0.10 -0.04 2.71 2.83 2wbsA1 ASP 403 HB3 0.03 0.00 0.14 -0.04 2.70 2.83 2wbsA1 TYR 404 H 0.15 0.03 -0.18 -0.55 8.29 7.74 2wbsA1 TYR 404 HA -0.10 0.08 0.38 -0.75 4.56 4.17 2wbsA1 TYR 404 HB2 -0.39 0.01 0.11 -0.04 3.06 2.75 2wbsA1 TYR 404 HB3 -0.54 -0.03 -0.04 -0.04 2.98 2.34 2wbsA1 TYR 404 HD2 -0.26 0.01 -0.06 -0.04 7.15 6.80 2wbsA1 TYR 404 HE2 -0.27 0.02 -0.01 -0.04 6.85 6.55 2wbsA1 ALA 405 H -0.88 0.13 0.16 -0.55 8.40 7.27 2wbsA1 ALA 405 HA -0.11 0.02 0.41 -0.75 4.34 3.90 2wbsA1 ALA 405 HB3 -0.28 0.02 0.12 -0.04 1.41 1.24 2wbsA1 GLY 406 H 0.02 0.14 0.17 -0.55 8.43 8.22 2wbsA1 GLY 406 HA2 0.03 0.02 0.29 -0.51 4.01 3.84 2wbsA1 GLY 406 HA3 0.05 -0.02 0.36 -0.51 4.01 3.89 2wbsA1 CYS 407 H 0.15 0.38 -0.27 -0.55 8.50 8.21 2wbsA1 CYS 407 HA 0.26 0.16 0.65 -0.75 4.58 4.89 2wbsA1 CYS 407 HB2 0.35 0.07 -0.17 -0.04 2.97 3.19 2wbsA1 CYS 407 HB3 0.24 -0.07 0.06 -0.04 2.97 3.15 2wbsA1 GLY 408 H 0.14 0.23 0.06 -0.55 8.43 8.31 2wbsA1 GLY 408 HA2 0.07 0.10 0.32 -0.51 4.01 3.99 2wbsA1 GLY 408 HA3 0.05 0.08 0.38 -0.51 4.01 4.01 2wbsA1 LYS 409 H 0.10 0.00 -0.47 -0.55 8.42 7.50 2wbsA1 LYS 409 HA -0.11 0.05 0.39 -0.75 4.32 3.90 2wbsA1 LYS 409 HB2 -0.07 -0.08 0.05 -0.04 1.87 1.73 2wbsA1 LYS 409 HB3 -0.34 0.05 -0.03 -0.04 1.79 1.43 2wbsA1 LYS 409 HG2 -0.11 0.03 0.01 -0.04 1.46 1.35 2wbsA1 LYS 409 HG3 0.03 0.04 -0.04 -0.04 1.46 1.45 2wbsA1 LYS 409 HD2 0.00 -0.01 -0.02 -0.04 1.69 1.63 2wbsA1 LYS 409 HD3 -0.16 0.00 -0.01 -0.04 1.68 1.47 2wbsA1 LYS 409 HE2 0.06 0.02 -0.02 -0.04 2.99 3.01 2wbsA1 LYS 409 HE3 0.12 0.06 0.00 -0.04 2.99 3.13 2wbsA1 THR 410 H -0.26 0.15 0.22 -0.55 8.28 7.84 2wbsA1 THR 410 HA 0.04 0.25 0.87 -0.75 4.39 4.80 2wbsA1 THR 410 HB 0.00 -0.02 -0.25 -0.04 4.32 4.02 2wbsA1 THR 410 HG23 -0.00 0.05 -0.14 -0.04 1.22 1.09 2wbsA1 TYR 411 H 0.23 0.53 0.22 -0.55 8.29 8.72 2wbsA1 TYR 411 HA 0.05 0.18 0.89 -0.75 4.56 4.93 2wbsA1 TYR 411 HB2 0.09 0.06 0.06 -0.04 3.06 3.23 2wbsA1 TYR 411 HB3 0.12 -0.18 0.12 -0.04 2.98 2.99 2wbsA1 TYR 411 HD2 0.02 0.05 -0.11 -0.04 7.15 7.06 2wbsA1 TYR 411 HE2 -0.14 0.02 -0.14 -0.04 6.85 6.55 2wbsA1 THR 412 H 0.21 0.17 0.18 -0.55 8.28 8.29 2wbsA1 THR 412 HA 0.18 0.20 0.70 -0.75 4.39 4.72 2wbsA1 THR 412 HB 0.10 0.09 0.06 -0.04 4.32 4.53 2wbsA1 THR 412 HG23 0.06 0.01 -0.11 -0.04 1.22 1.15 2wbsA1 LYS 413 H 0.19 0.03 0.02 -0.55 8.42 8.10 2wbsA1 LYS 413 HA -0.25 0.30 0.95 -0.75 4.32 4.57 2wbsA1 LYS 413 HB2 -0.39 -0.18 0.08 -0.04 1.87 1.34 2wbsA1 LYS 413 HB3 -0.25 -0.03 0.12 -0.04 1.79 1.58 2wbsA1 LYS 413 HG2 -0.04 0.16 -0.12 -0.04 1.46 1.42 2wbsA1 LYS 413 HG3 0.07 -0.05 -0.09 -0.04 1.46 1.34 2wbsA1 LYS 413 HD2 -0.45 -0.00 0.00 -0.04 1.69 1.20 2wbsA1 LYS 413 HD3 -0.24 -0.02 0.02 -0.04 1.68 1.40 2wbsA1 LYS 413 HE2 -0.01 0.05 -0.02 -0.04 2.99 2.97 2wbsA1 LYS 413 HE3 0.05 0.02 -0.01 -0.04 2.99 3.01 2wbsA1 SER 414 H -0.54 0.27 0.15 -0.55 8.46 7.79 2wbsA1 SER 414 HA -0.29 0.11 0.52 -0.75 4.49 4.07 2wbsA1 SER 414 HB2 -0.13 0.07 0.15 -0.04 3.95 4.00 2wbsA1 SER 414 HB3 -0.11 0.02 0.04 -0.04 3.93 3.85 2wbsA1 SER 415 H -0.22 0.10 -0.10 -0.55 8.46 7.69 2wbsA1 SER 415 HA -0.13 0.11 0.36 -0.75 4.49 4.08 2wbsA1 SER 415 HB2 -0.18 0.07 0.09 -0.04 3.95 3.88 2wbsA1 SER 415 HB3 -0.37 -0.09 0.07 -0.04 3.93 3.50 2wbsA1 HIS 416 H -0.24 0.05 -0.33 -0.55 8.41 7.34 2wbsA1 HIS 416 HA -0.14 0.12 0.39 -0.75 4.63 4.24 2wbsA1 HIS 416 HB2 -0.00 -0.02 0.12 -0.04 3.26 3.32 2wbsA1 HIS 416 HB3 -0.08 0.08 -0.00 -0.04 3.20 3.15 2wbsA1 HIS 416 HD2 0.06 -0.19 0.09 -0.04 6.97 6.90 2wbsA1 HIS 416 HE1 -0.00 0.06 -0.01 -0.04 7.75 7.75 2wbsA1 LEU 417 H -0.14 0.35 -0.10 -0.55 8.37 7.94 2wbsA1 LEU 417 HA -0.56 0.06 0.43 -0.75 4.35 3.52 2wbsA1 LEU 417 HB2 0.16 0.06 -0.00 -0.04 1.64 1.82 2wbsA1 LEU 417 HB3 0.01 0.03 0.10 -0.04 1.64 1.73 2wbsA1 LEU 417 HG 0.07 0.01 -0.37 -0.04 1.64 1.31 2wbsA1 LEU 417 HD13 0.23 -0.01 -0.13 -0.04 0.93 0.98 2wbsA1 LEU 417 HD23 0.18 -0.01 -0.32 -0.04 0.89 0.71 2wbsA1 LYS 418 H -0.09 0.65 -0.10 -0.55 8.42 8.33 2wbsA1 LYS 418 HA -0.04 0.01 0.46 -0.75 4.32 4.00 2wbsA1 LYS 418 HB2 -0.05 -0.00 0.08 -0.04 1.87 1.86 2wbsA1 LYS 418 HB3 -0.07 0.16 0.15 -0.04 1.79 1.99 2wbsA1 LYS 418 HG2 -0.05 0.02 -0.19 -0.04 1.46 1.20 2wbsA1 LYS 418 HG3 -0.03 -0.02 -0.01 -0.04 1.46 1.35 2wbsA1 LYS 418 HD2 -0.04 -0.04 -0.04 -0.04 1.69 1.54 2wbsA1 LYS 418 HD3 -0.05 -0.01 -0.01 -0.04 1.68 1.57 2wbsA1 LYS 418 HE2 -0.03 0.02 -0.04 -0.04 2.99 2.89 2wbsA1 LYS 418 HE3 -0.03 0.00 -0.03 -0.04 2.99 2.90 2wbsA1 ALA 419 H -0.09 0.38 -0.16 -0.55 8.40 7.98 2wbsA1 ALA 419 HA -0.07 0.05 0.36 -0.75 4.34 3.92 2wbsA1 ALA 419 HB3 -0.04 0.01 0.07 -0.04 1.41 1.41 2wbsA1 HIS 420 H -0.13 0.47 -0.17 -0.55 8.41 8.03 2wbsA1 HIS 420 HA -0.15 0.05 0.55 -0.75 4.63 4.33 2wbsA1 HIS 420 HB2 -0.36 -0.01 0.09 -0.04 3.26 2.95 2wbsA1 HIS 420 HB3 -0.39 0.06 0.19 -0.04 3.20 3.01 2wbsA1 HIS 420 HD2 0.21 -0.03 -0.08 -0.04 6.97 7.02 2wbsA1 HIS 420 HE1 -0.04 0.03 -0.01 -0.04 7.75 7.68 2wbsA1 LEU 421 H -0.09 0.63 -0.13 -0.55 8.37 8.23 2wbsA1 LEU 421 HA -0.13 -0.06 0.38 -0.75 4.35 3.78 2wbsA1 LEU 421 HB2 -0.04 0.22 0.18 -0.04 1.64 1.95 2wbsA1 LEU 421 HB3 -0.03 -0.03 0.03 -0.04 1.64 1.57 2wbsA1 LEU 421 HG 0.08 0.10 0.06 -0.04 1.64 1.85 2wbsA1 LEU 421 HD13 0.04 -0.02 -0.02 -0.04 0.93 0.89 2wbsA1 LEU 421 HD23 0.11 -0.05 0.08 -0.04 0.89 0.99 2wbsA1 ARG 422 H -0.16 0.27 -0.50 -0.55 8.46 7.51 2wbsA1 ARG 422 HA -0.13 0.03 0.38 -0.75 4.34 3.86 2wbsA1 ARG 422 HB2 -0.12 0.20 0.06 -0.04 1.90 2.00 2wbsA1 ARG 422 HB3 -0.10 -0.06 0.03 -0.04 1.80 1.63 2wbsA1 ARG 422 HG2 -0.07 -0.05 0.00 -0.04 1.67 1.52 2wbsA1 ARG 422 HG3 -0.08 0.19 0.06 -0.04 1.67 1.80 2wbsA1 ARG 422 HD2 -0.06 0.00 0.02 -0.04 3.22 3.14 2wbsA1 ARG 422 HD3 -0.05 -0.02 -0.01 -0.04 3.22 3.10 2wbsA1 THR 423 H -0.43 0.55 -0.27 -0.55 8.28 7.58 2wbsA1 THR 423 HA -0.46 0.03 0.45 -0.75 4.39 3.66 2wbsA1 THR 423 HB -0.99 -0.08 0.10 -0.04 4.32 3.30 2wbsA1 THR 423 HG23 -0.20 0.01 0.08 -0.04 1.22 1.08 2wbsA1 HIS 424 H -0.49 0.30 -0.35 -0.55 8.41 7.32 2wbsA1 HIS 424 HA -0.60 0.25 0.63 -0.75 4.63 4.16 2wbsA1 HIS 424 HB2 -0.65 0.12 0.26 -0.04 3.26 2.95 2wbsA1 HIS 424 HB3 -1.73 -0.10 0.16 -0.04 3.20 1.49 2wbsA1 HIS 424 HD2 -0.45 -0.05 0.05 -0.04 6.97 6.47 2wbsA1 HIS 424 HE1 0.15 -0.06 -0.03 -0.04 7.75 7.77 2wbsA1 THR 425 H -0.20 0.58 0.19 -0.55 8.28 8.31 2wbsA1 THR 425 HA -0.05 0.06 0.69 -0.75 4.39 4.33 2wbsA1 THR 425 HB -0.10 0.14 -0.36 -0.04 4.32 3.95 2wbsA1 THR 425 HG23 -0.06 0.00 -0.18 -0.04 1.22 0.94 2wbsA1 GLY 426 H 0.01 0.10 0.10 -0.55 8.43 8.09 2wbsA1 GLY 426 HA2 0.02 0.02 0.29 -0.51 4.01 3.83 2wbsA1 GLY 426 HA3 0.03 0.08 0.36 -0.51 4.01 3.98 2wbsA1 GLU 427 H 0.03 0.13 0.13 -0.55 8.60 8.34 2wbsA1 GLU 427 HA 0.05 0.08 0.46 -0.75 4.29 4.14 2wbsA1 GLU 427 HB2 0.02 -0.02 0.13 -0.04 2.09 2.19 2wbsA1 GLU 427 HB3 0.02 0.02 0.06 -0.04 1.99 2.06 2wbsA1 GLU 427 HG2 0.05 -0.01 -0.02 -0.04 2.34 2.32 2wbsA1 GLU 427 HG3 0.04 0.00 0.09 -0.04 2.34 2.44 2wbsA1 LYS 428 H 0.06 0.11 -0.31 -0.55 8.42 7.73 2wbsA1 LYS 428 HA 0.17 0.18 0.58 -0.75 4.32 4.50 2wbsA1 LYS 428 HB2 -0.00 0.01 -0.05 -0.04 1.87 1.79 2wbsA1 LYS 428 HB3 0.07 -0.09 -0.37 -0.04 1.79 1.35 2wbsA1 LYS 428 HG2 0.11 -0.13 -0.32 -0.04 1.46 1.08 2wbsA1 LYS 428 HG3 0.06 -0.05 -0.62 -0.04 1.46 0.81 2wbsA1 LYS 428 HD2 -0.05 0.00 -0.12 -0.04 1.69 1.48 2wbsA1 LYS 428 HD3 -0.05 0.19 -0.24 -0.04 1.68 1.53 2wbsA1 LYS 428 HE2 0.07 -0.06 -0.01 -0.04 2.99 2.95 2wbsA1 LYS 428 HE3 0.04 0.00 -0.08 -0.04 2.99 2.91 2wbsA1 PRO 429 HA -0.04 0.29 0.49 -0.51 4.44 4.68 2wbsA1 PRO 429 HB2 -0.42 -0.05 0.01 -0.04 2.28 1.78 2wbsA1 PRO 429 HB3 -0.15 -0.03 -0.19 -0.04 2.02 1.62 2wbsA1 PRO 429 HG2 0.00 -0.02 -0.05 -0.04 2.03 1.92 2wbsA1 PRO 429 HG3 0.07 0.10 -0.14 -0.04 2.03 2.02 2wbsA1 PRO 429 HD2 0.24 0.15 0.13 -0.04 3.68 4.15 2wbsA1 PRO 429 HD3 0.13 0.22 -0.21 -0.04 3.65 3.75 2wbsA1 TYR 430 H 0.31 0.39 -0.55 -0.55 8.29 7.89 2wbsA1 TYR 430 HA 0.26 0.14 0.76 -0.75 4.56 4.96 2wbsA1 TYR 430 HB2 0.33 -0.02 -0.03 -0.04 3.06 3.30 2wbsA1 TYR 430 HB3 0.29 -0.04 -0.08 -0.04 2.98 3.10 2wbsA1 TYR 430 HD2 0.28 0.10 -0.34 -0.04 7.15 7.14 2wbsA1 TYR 430 HE2 0.25 0.14 -0.09 -0.04 6.85 7.11 2wbsA1 HIS 431 H 0.28 0.26 -0.02 -0.55 8.41 8.38 2wbsA1 HIS 431 HA 0.14 0.15 0.78 -0.75 4.63 4.95 2wbsA1 HIS 431 HB2 0.03 -0.06 0.07 -0.04 3.26 3.26 2wbsA1 HIS 431 HB3 0.07 0.09 -0.06 -0.04 3.20 3.25 2wbsA1 HIS 431 HD2 -0.01 -0.23 -0.41 -0.04 6.97 6.28 2wbsA1 HIS 431 HE1 -0.06 -0.07 0.03 -0.04 7.75 7.60 2wbsA1 CYS 432 H 0.31 0.57 0.19 -0.55 8.50 9.02 2wbsA1 CYS 432 HA 0.45 0.01 0.55 -0.75 4.58 4.83 2wbsA1 CYS 432 HB2 0.56 0.03 0.06 -0.04 2.97 3.58 2wbsA1 CYS 432 HB3 0.47 -0.02 0.12 -0.04 2.97 3.51 2wbsA1 ASP 433 H 0.40 0.11 0.16 -0.55 8.40 8.53 2wbsA1 ASP 433 HA 0.22 0.24 0.70 -0.75 4.63 5.03 2wbsA1 ASP 433 HB2 0.14 -0.01 0.13 -0.04 2.71 2.93 2wbsA1 ASP 433 HB3 0.19 0.11 -0.00 -0.04 2.70 2.96 2wbsA1 TRP 434 H 0.52 0.01 -0.19 -0.55 7.97 7.76 2wbsA1 TRP 434 HA 0.01 0.07 0.54 -0.75 4.62 4.49 2wbsA1 TRP 434 HB2 -0.22 -0.03 0.09 -0.04 3.23 3.03 2wbsA1 TRP 434 HB3 -0.35 -0.05 0.04 -0.04 3.23 2.82 2wbsA1 TRP 434 HD1 -0.25 0.08 -0.23 -0.04 7.22 6.79 2wbsA1 TRP 434 HE1 -0.10 0.04 -0.00 -0.04 10.20 10.10 2wbsA1 TRP 434 HE3 -0.19 -0.06 -0.00 -0.04 7.59 7.30 2wbsA1 TRP 434 HZ2 -0.05 0.04 0.02 -0.04 7.44 7.40 2wbsA1 TRP 434 HZ3 -0.07 -0.01 -0.06 -0.04 7.13 6.95 2wbsA1 TRP 434 HH2 -0.05 0.05 -0.05 -0.04 7.19 7.10 2wbsA1 ASP 435 H -0.57 0.13 0.18 -0.55 8.40 7.59 2wbsA1 ASP 435 HA -0.04 0.02 0.35 -0.75 4.63 4.20 2wbsA1 ASP 435 HB2 -0.38 -0.00 0.18 -0.04 2.71 2.47 2wbsA1 ASP 435 HB3 -0.12 0.04 0.03 -0.04 2.70 2.61 2wbsA1 GLY 436 H 0.06 0.13 0.17 -0.55 8.43 8.24 2wbsA1 GLY 436 HA2 0.07 -0.00 0.29 -0.51 4.01 3.86 2wbsA1 GLY 436 HA3 0.09 0.10 0.28 -0.51 4.01 3.98 2wbsA1 CYS 437 H 0.24 0.45 -0.41 -0.55 8.50 8.24 2wbsA1 CYS 437 HA 0.31 0.11 0.47 -0.75 4.58 4.72 2wbsA1 CYS 437 HB2 0.38 0.03 -0.02 -0.04 2.97 3.32 2wbsA1 CYS 437 HB3 0.40 0.03 0.10 -0.04 2.97 3.46 2wbsA1 GLY 438 H 0.21 0.19 0.03 -0.55 8.43 8.31 2wbsA1 GLY 438 HA2 0.04 0.04 0.28 -0.51 4.01 3.86 2wbsA1 GLY 438 HA3 -0.03 0.12 0.37 -0.51 4.01 3.96 2wbsA1 TRP 439 H 0.35 -0.02 -0.37 -0.55 7.97 7.39 2wbsA1 TRP 439 HA -0.22 0.10 0.55 -0.75 4.62 4.30 2wbsA1 TRP 439 HB2 -0.15 -0.08 0.06 -0.04 3.23 3.01 2wbsA1 TRP 439 HB3 -0.67 0.02 -0.02 -0.04 3.23 2.52 2wbsA1 TRP 439 HD1 0.17 -0.00 -0.04 -0.04 7.22 7.31 2wbsA1 TRP 439 HE1 0.08 0.02 0.00 -0.04 10.20 10.26 2wbsA1 TRP 439 HE3 -0.68 0.07 0.09 -0.04 7.59 7.02 2wbsA1 TRP 439 HZ2 0.02 0.00 0.01 -0.04 7.44 7.44 2wbsA1 TRP 439 HZ3 -0.11 -0.01 0.05 -0.04 7.13 7.02 2wbsA1 TRP 439 HH2 -0.00 -0.02 0.02 -0.04 7.19 7.15 2wbsA1 LYS 440 H -0.31 0.21 0.26 -0.55 8.42 8.02 2wbsA1 LYS 440 HA -0.09 0.21 0.87 -0.75 4.32 4.55 2wbsA1 PHE 441 H 0.27 0.64 0.18 -0.55 8.34 8.88 2wbsA1 PHE 441 HA 0.16 0.16 0.99 -0.75 4.62 5.17 2wbsA1 PHE 441 HB2 0.19 0.06 -0.02 -0.04 3.15 3.34 2wbsA1 PHE 441 HB3 0.12 -0.18 0.06 -0.04 3.06 3.01 2wbsA1 PHE 441 HD2 0.11 0.04 -0.10 -0.04 7.28 7.29 2wbsA1 PHE 441 HE2 -0.30 -0.01 -0.09 -0.04 7.38 6.93 2wbsA1 PHE 441 HZ -0.90 0.00 -0.05 -0.04 7.32 6.33 2wbsA1 ALA 442 H 0.28 0.14 0.19 -0.55 8.40 8.47 2wbsA1 ALA 442 HA 0.26 0.25 0.71 -0.75 4.34 4.80 2wbsA1 ALA 442 HB3 0.15 0.00 0.14 -0.04 1.41 1.67 2wbsA1 ARG 443 H 0.24 0.04 -0.05 -0.55 8.46 8.14 2wbsA1 ARG 443 HA 0.06 0.31 0.94 -0.75 4.34 4.90 2wbsA1 ARG 443 HB2 -0.00 -0.14 0.03 -0.04 1.90 1.75 2wbsA1 ARG 443 HB3 -0.03 -0.02 0.06 -0.04 1.80 1.77 2wbsA1 ARG 443 HG2 0.10 0.19 -0.25 -0.04 1.67 1.67 2wbsA1 ARG 443 HG3 0.10 -0.06 -0.11 -0.04 1.67 1.56 2wbsA1 ARG 443 HD2 0.04 0.05 -0.01 -0.04 3.22 3.25 2wbsA1 ARG 443 HD3 0.05 0.05 -0.02 -0.04 3.22 3.26 2wbsA1 SER 444 H -0.49 0.24 0.14 -0.55 8.46 7.80 2wbsA1 SER 444 HA -0.83 0.12 0.26 -0.75 4.49 3.29 2wbsA1 SER 444 HB2 -0.20 0.20 0.09 -0.04 3.95 4.00 2wbsA1 SER 444 HB3 -0.61 0.13 0.09 -0.04 3.93 3.50 2wbsA1 ASP 445 H -0.15 0.09 -0.09 -0.55 8.40 7.70 2wbsA1 ASP 445 HA -0.08 0.11 0.39 -0.75 4.63 4.30 2wbsA1 ASP 445 HB2 -0.06 0.04 0.04 -0.04 2.71 2.70 2wbsA1 ASP 445 HB3 -0.06 0.05 0.09 -0.04 2.70 2.75 2wbsA1 GLU 446 H -0.13 0.10 -0.37 -0.55 8.60 7.65 2wbsA1 GLU 446 HA -0.23 0.05 0.44 -0.75 4.29 3.79 2wbsA1 GLU 446 HB2 -0.09 0.17 0.11 -0.04 2.09 2.24 2wbsA1 GLU 446 HB3 -0.35 0.04 -0.01 -0.04 1.99 1.63 2wbsA1 GLU 446 HG2 -0.04 0.05 0.03 -0.04 2.34 2.33 2wbsA1 GLU 446 HG3 -0.03 -0.08 0.02 -0.04 2.34 2.20 2wbsA1 LEU 447 H -0.24 0.38 -0.12 -0.55 8.37 7.84 2wbsA1 LEU 447 HA -0.49 0.03 0.55 -0.75 4.35 3.68 2wbsA1 LEU 447 HB2 0.29 0.03 -0.03 -0.04 1.64 1.90 2wbsA1 LEU 447 HB3 0.04 0.14 0.10 -0.04 1.64 1.88 2wbsA1 LEU 447 HG 0.16 -0.01 -0.29 -0.04 1.64 1.46 2wbsA1 LEU 447 HD13 0.48 -0.03 -0.10 -0.04 0.93 1.24 2wbsA1 LEU 447 HD23 0.32 0.00 -0.23 -0.04 0.89 0.94 2wbsA1 THR 448 H -0.09 0.54 -0.05 -0.55 8.28 8.12 2wbsA1 THR 448 HA 0.03 0.01 0.35 -0.75 4.39 4.03 2wbsA1 THR 448 HB -0.04 0.03 0.17 -0.04 4.32 4.44 2wbsA1 THR 448 HG23 0.02 -0.01 -0.08 -0.04 1.22 1.11 2wbsA1 ARG 449 H -0.10 0.56 -0.12 -0.55 8.46 8.25 2wbsA1 ARG 449 HA -0.03 0.06 0.48 -0.75 4.34 4.09 2wbsA1 ARG 449 HB2 -0.08 0.00 0.13 -0.04 1.90 1.91 2wbsA1 ARG 449 HB3 -0.15 0.04 0.16 -0.04 1.80 1.81 2wbsA1 ARG 449 HG2 -0.13 0.02 -0.24 -0.04 1.67 1.28 2wbsA1 ARG 449 HG3 -0.10 -0.00 0.02 -0.04 1.67 1.55 2wbsA1 ARG 449 HD2 -0.16 -0.08 -0.03 -0.04 3.22 2.91 2wbsA1 ARG 449 HD3 -0.11 -0.02 0.00 -0.04 3.22 3.05 2wbsA1 HIS 450 H -0.19 0.58 -0.05 -0.55 8.41 8.21 2wbsA1 HIS 450 HA -0.24 -0.01 0.51 -0.75 4.63 4.14 2wbsA1 HIS 450 HB2 -0.45 -0.02 0.14 -0.04 3.26 2.89 2wbsA1 HIS 450 HB3 -0.41 0.12 0.25 -0.04 3.20 3.12 2wbsA1 HIS 450 HD2 0.33 0.00 -0.10 -0.04 6.97 7.15 2wbsA1 HIS 450 HE1 -0.25 0.03 -0.02 -0.04 7.75 7.47 2wbsA1 TYR 451 H 0.14 0.67 -0.19 -0.55 8.29 8.36 2wbsA1 TYR 451 HA -0.17 -0.04 0.35 -0.75 4.56 3.94 2wbsA1 TYR 451 HB2 0.14 0.10 0.10 -0.04 3.06 3.37 2wbsA1 TYR 451 HB3 0.03 0.13 0.09 -0.04 2.98 3.19 2wbsA1 TYR 451 HD2 0.22 0.00 -0.04 -0.04 7.15 7.28 2wbsA1 TYR 451 HE2 0.31 -0.04 -0.02 -0.04 6.85 7.06 2wbsA1 ARG 452 H -0.01 0.44 -0.24 -0.55 8.46 8.10 2wbsA1 ARG 452 HA -0.02 -0.09 0.56 -0.75 4.34 4.04 2wbsA1 ARG 452 HB2 -0.06 0.12 0.10 -0.04 1.90 2.02 2wbsA1 ARG 452 HB3 -0.00 0.13 0.18 -0.04 1.80 2.07 2wbsA1 ARG 452 HG2 0.17 -0.11 0.11 -0.04 1.67 1.79 2wbsA1 ARG 452 HG3 0.06 0.23 0.21 -0.04 1.67 2.13 2wbsA1 ARG 452 HD2 0.04 0.05 0.17 -0.04 3.22 3.43 2wbsA1 ARG 452 HD3 0.03 0.02 0.08 -0.04 3.22 3.31 2wbsA1 LYS 453 H -0.41 0.63 -0.24 -0.55 8.42 7.84 2wbsA1 LYS 453 HA -0.25 0.04 0.58 -0.75 4.32 3.93 2wbsA1 LYS 453 HB2 -0.30 -0.05 0.13 -0.04 1.87 1.60 2wbsA1 LYS 453 HB3 -0.41 0.04 0.19 -0.04 1.79 1.57 2wbsA1 LYS 453 HG2 -1.26 0.07 0.04 -0.04 1.46 0.26 2wbsA1 LYS 453 HG3 -0.70 -0.02 -0.26 -0.04 1.46 0.44 2wbsA1 LYS 453 HD2 -0.31 -0.03 0.02 -0.04 1.69 1.33 2wbsA1 LYS 453 HD3 -0.56 -0.01 0.05 -0.04 1.68 1.12 2wbsA1 LYS 453 HE2 -0.48 -0.03 -0.03 -0.04 2.99 2.40 2wbsA1 LYS 453 HE3 -0.22 0.01 -0.04 -0.04 2.99 2.70 2wbsA1 HIS 454 H -0.75 0.34 -0.19 -0.55 8.41 7.27 2wbsA1 HIS 454 HA -0.82 0.10 0.50 -0.75 4.63 3.66 2wbsA1 HIS 454 HB2 -1.59 0.11 0.18 -0.04 3.26 1.92 2wbsA1 HIS 454 HB3 -3.53 -0.03 0.03 -0.04 3.20 -0.37 2wbsA1 HIS 454 HD2 -0.52 -0.05 0.06 -0.04 6.97 6.42 2wbsA1 HIS 454 HE1 -0.10 0.03 -0.04 -0.04 7.75 7.59 2wbsA1 THR 455 H -0.39 0.25 0.04 -0.55 8.28 7.63 2wbsA1 THR 455 HA -0.07 0.14 0.61 -0.75 4.39 4.32 2wbsA1 THR 455 HB 0.05 0.00 0.06 -0.04 4.32 4.39 2wbsA1 THR 455 HG23 0.02 0.02 0.01 -0.04 1.22 1.22 2wbsA1 GLY 456 H -0.15 0.46 -0.19 -0.55 8.43 8.00 2wbsA1 GLY 456 HA2 -0.07 0.04 0.25 -0.51 4.01 3.72 2wbsA1 GLY 456 HA3 -0.04 0.06 0.46 -0.51 4.01 3.98 2wbsA1 HIS 457 H 0.07 0.00 -0.17 -0.55 8.41 7.77 2wbsA1 HIS 457 HA -0.02 0.05 0.42 -0.75 4.63 4.32 2wbsA1 HIS 457 HB2 0.01 0.01 0.04 -0.04 3.26 3.28 2wbsA1 HIS 457 HB3 -0.01 -0.04 0.15 -0.04 3.20 3.25 2wbsA1 HIS 457 HD2 -0.02 0.03 -0.03 -0.04 6.97 6.90 2wbsA1 HIS 457 HE1 -0.05 -0.01 -0.03 -0.04 7.75 7.61 2wbsA1 ARG 458 H -0.15 0.16 -0.00 -0.55 8.46 7.91 2wbsA1 ARG 458 HA -0.12 0.14 0.52 -0.75 4.34 4.13 2wbsA1 ARG 458 HB2 -0.11 0.05 -0.02 -0.04 1.90 1.77 2wbsA1 ARG 458 HB3 -0.12 -0.14 -0.38 -0.04 1.80 1.12 2wbsA1 ARG 458 HG2 -0.07 -0.23 -0.31 -0.04 1.67 1.02 2wbsA1 ARG 458 HG3 -0.07 0.14 -0.72 -0.04 1.67 0.97 2wbsA1 ARG 458 HD2 -0.11 0.07 -0.07 -0.04 3.22 3.07 2wbsA1 ARG 458 HD3 -0.21 0.07 -0.15 -0.04 3.22 2.89 2wbsA1 PRO 459 HA -0.23 0.12 0.36 -0.51 4.44 4.18 2wbsA1 PRO 459 HB2 -0.43 0.00 0.01 -0.04 2.28 1.83 2wbsA1 PRO 459 HB3 -0.37 0.01 0.03 -0.04 2.02 1.65 2wbsA1 PRO 459 HG2 -0.68 -0.00 -0.05 -0.04 2.03 1.26 2wbsA1 PRO 459 HG3 -0.34 0.03 -0.01 -0.04 2.03 1.67 2wbsA1 PRO 459 HD2 -0.14 0.17 0.17 -0.04 3.68 3.84 2wbsA1 PRO 459 HD3 -0.93 0.07 -0.27 -0.04 3.65 2.47 2wbsA1 PHE 460 H 0.08 0.53 -0.22 -0.55 8.34 8.17 2wbsA1 PHE 460 HA 0.01 0.11 0.62 -0.75 4.62 4.60 2wbsA1 PHE 460 HB2 0.10 0.01 -0.04 -0.04 3.15 3.18 2wbsA1 PHE 460 HB3 0.08 -0.02 -0.08 -0.04 3.06 3.00 2wbsA1 PHE 460 HD2 -0.01 0.10 -0.32 -0.04 7.28 7.01 2wbsA1 PHE 460 HE2 -0.03 0.13 -0.04 -0.04 7.38 7.39 2wbsA1 PHE 460 HZ -0.03 0.02 -0.01 -0.04 7.32 7.26 2wbsA1 GLN 461 H 0.04 0.26 0.15 -0.55 8.47 8.37 2wbsA1 GLN 461 HA 0.05 0.00 0.64 -0.75 4.36 4.30 2wbsA1 GLN 461 HB2 -0.01 0.00 0.01 -0.04 2.15 2.11 2wbsA1 GLN 461 HB3 0.02 0.00 0.10 -0.04 2.02 2.10 2wbsA1 GLN 461 HG2 0.01 -0.07 -0.06 -0.04 2.40 2.23 2wbsA1 GLN 461 HG3 0.04 0.19 -0.30 -0.04 2.39 2.28 2wbsA1 GLN 461 HE21 -0.04 0.03 -0.12 -0.04 6.97 6.79 2wbsA1 GLN 461 HE22 -0.03 -0.05 -0.06 -0.04 7.69 7.51 2wbsA1 CYS 462 H 0.13 0.66 0.30 -0.55 8.50 9.03 2wbsA1 CYS 462 HA 0.20 -0.01 0.59 -0.75 4.58 4.60 2wbsA1 CYS 462 HB2 0.32 0.03 0.07 -0.04 2.97 3.34 2wbsA1 CYS 462 HB3 0.19 0.09 0.08 -0.04 2.97 3.28 2wbsA1 GLN 463 H 0.11 0.11 0.19 -0.55 8.47 8.33 2wbsA1 GLN 463 HA 0.04 0.19 0.61 -0.75 4.36 4.45 2wbsA1 GLN 463 HB2 0.05 -0.03 0.11 -0.04 2.15 2.24 2wbsA1 GLN 463 HB3 0.03 0.02 0.13 -0.04 2.02 2.15 2wbsA1 GLN 463 HG2 0.07 0.02 0.06 -0.04 2.40 2.50 2wbsA1 GLN 463 HG3 0.04 -0.02 0.04 -0.04 2.39 2.41 2wbsA1 GLN 463 HE21 0.03 -0.05 -0.12 -0.04 6.97 6.80 2wbsA1 GLN 463 HE22 0.06 0.33 -0.21 -0.04 7.69 7.83 2wbsA1 LYS 464 H 0.05 -0.04 -0.18 -0.55 8.42 7.69 2wbsA1 LYS 464 HA -0.08 0.24 0.81 -0.75 4.32 4.53 2wbsA1 LYS 464 HB2 -0.42 -0.06 0.01 -0.04 1.87 1.37 2wbsA1 LYS 464 HB3 -0.56 0.05 0.10 -0.04 1.79 1.35 2wbsA1 LYS 464 HG2 -0.07 0.07 -0.08 -0.04 1.46 1.34 2wbsA1 LYS 464 HG3 -0.02 -0.11 -0.10 -0.04 1.46 1.18 2wbsA1 LYS 464 HD2 0.04 -0.02 -0.01 -0.04 1.69 1.65 2wbsA1 LYS 464 HD3 -0.12 0.02 0.02 -0.04 1.68 1.56 2wbsA1 LYS 464 HE2 0.01 0.12 0.04 -0.04 2.99 3.11 2wbsA1 LYS 464 HE3 -0.10 -0.00 0.04 -0.04 2.99 2.88 2wbsA1 CYS 465 H 0.07 0.25 -0.16 -0.55 8.50 8.11 2wbsA1 CYS 465 HA 0.03 0.15 0.34 -0.75 4.58 4.35 2wbsA1 CYS 465 HB2 0.13 -0.04 0.19 -0.04 2.97 3.21 2wbsA1 CYS 465 HB3 0.16 0.18 -0.16 -0.04 2.97 3.12 2wbsA1 ASP 466 H 0.04 0.14 0.11 -0.55 8.40 8.15 2wbsA1 ASP 466 HA 0.00 0.25 0.58 -0.75 4.63 4.71 2wbsA1 ASP 466 HB2 0.00 -0.02 0.09 -0.04 2.71 2.74 2wbsA1 ASP 466 HB3 -0.02 0.02 0.15 -0.04 2.70 2.81 2wbsA1 ARG 467 H 0.02 -0.03 -0.30 -0.55 8.46 7.60 2wbsA1 ARG 467 HA -0.19 0.12 0.57 -0.75 4.34 4.08 2wbsA1 ARG 467 HB2 -0.24 -0.06 -0.02 -0.04 1.90 1.54 2wbsA1 ARG 467 HB3 -0.45 0.07 0.01 -0.04 1.80 1.39 2wbsA1 ARG 467 HG2 0.00 -0.12 0.00 -0.04 1.67 1.52 2wbsA1 ARG 467 HG3 0.02 0.02 -0.02 -0.04 1.67 1.66 2wbsA1 ARG 467 HD2 -0.13 0.04 0.02 -0.04 3.22 3.11 2wbsA1 ARG 467 HD3 -0.01 0.00 -0.01 -0.04 3.22 3.16 2wbsA1 ALA 468 H -0.49 0.24 0.24 -0.55 8.40 7.84 2wbsA1 ALA 468 HA -0.14 0.16 0.92 -0.75 4.34 4.52 2wbsA1 ALA 468 HB3 -0.13 0.04 -0.10 -0.04 1.41 1.18 2wbsA1 PHE 469 H 0.10 0.53 0.13 -0.55 8.34 8.56 2wbsA1 PHE 469 HA 0.01 0.19 0.88 -0.75 4.62 4.95 2wbsA1 PHE 469 HB2 0.06 0.05 -0.02 -0.04 3.15 3.19 2wbsA1 PHE 469 HB3 0.07 -0.16 0.05 -0.04 3.06 2.97 2wbsA1 PHE 469 HD2 -0.01 0.07 -0.10 -0.04 7.28 7.20 2wbsA1 PHE 469 HE2 -0.27 0.01 -0.15 -0.04 7.38 6.93 2wbsA1 PHE 469 HZ -0.66 0.00 -0.10 -0.04 7.32 6.52 2wbsA1 SER 470 H 0.18 0.17 0.15 -0.55 8.46 8.41 2wbsA1 SER 470 HA 0.07 0.20 0.74 -0.75 4.49 4.74 2wbsA1 SER 470 HB2 -0.01 0.04 0.11 -0.04 3.95 4.05 2wbsA1 SER 470 HB3 0.00 0.14 0.07 -0.04 3.93 4.10 2wbsA1 ARG 471 H 0.04 0.12 -0.10 -0.55 8.46 7.96 2wbsA1 ARG 471 HA -0.35 0.26 0.90 -0.75 4.34 4.40 2wbsA1 ARG 471 HB2 -0.72 -0.07 0.04 -0.04 1.90 1.10 2wbsA1 ARG 471 HB3 -0.46 -0.12 0.05 -0.04 1.80 1.24 2wbsA1 ARG 471 HG2 -0.22 0.06 -0.04 -0.04 1.67 1.43 2wbsA1 ARG 471 HG3 -0.18 0.05 -0.58 -0.04 1.67 0.92 2wbsA1 ARG 471 HD2 -0.23 0.09 -0.07 -0.04 3.22 2.96 2wbsA1 ARG 471 HD3 -0.53 0.00 -0.06 -0.04 3.22 2.59 2wbsA1 SER 472 H -0.93 0.25 0.14 -0.55 8.46 7.37 2wbsA1 SER 472 HA -0.90 0.13 0.43 -0.75 4.49 3.40 2wbsA1 SER 472 HB2 -0.25 0.07 0.04 -0.04 3.95 3.77 2wbsA1 SER 472 HB3 -0.58 0.07 0.11 -0.04 3.93 3.49 2wbsA1 ASP 473 H -0.33 0.09 -0.11 -0.55 8.40 7.51 2wbsA1 ASP 473 HA -0.14 0.14 0.44 -0.75 4.63 4.32 2wbsA1 ASP 473 HB2 -0.08 0.08 0.02 -0.04 2.71 2.70 2wbsA1 ASP 473 HB3 -0.13 0.04 0.06 -0.04 2.70 2.63 2wbsA1 HIS 474 H -0.23 0.04 -0.29 -0.55 8.41 7.38 2wbsA1 HIS 474 HA -0.22 0.11 0.48 -0.75 4.63 4.25 2wbsA1 HIS 474 HB2 -0.11 0.02 0.09 -0.04 3.26 3.23 2wbsA1 HIS 474 HB3 -0.18 0.07 -0.01 -0.04 3.20 3.04 2wbsA1 HIS 474 HD2 -0.11 -0.02 -0.14 -0.04 6.97 6.66 2wbsA1 HIS 474 HE1 -0.05 0.07 -0.01 -0.04 7.75 7.71 2wbsA1 LEU 475 H -0.24 0.34 -0.23 -0.55 8.37 7.68 2wbsA1 LEU 475 HA -0.78 0.04 0.33 -0.75 4.35 3.19 2wbsA1 LEU 475 HB2 0.10 0.04 -0.00 -0.04 1.64 1.74 2wbsA1 LEU 475 HB3 -0.10 0.09 0.12 -0.04 1.64 1.70 2wbsA1 LEU 475 HG 0.05 0.01 -0.29 -0.04 1.64 1.36 2wbsA1 LEU 475 HD13 0.23 -0.02 -0.08 -0.04 0.93 1.02 2wbsA1 LEU 475 HD23 0.20 -0.00 -0.25 -0.04 0.89 0.80 2wbsA1 ALA 476 H -0.15 0.52 -0.14 -0.55 8.40 8.08 2wbsA1 ALA 476 HA -0.05 0.01 0.37 -0.75 4.34 3.92 2wbsA1 ALA 476 HB3 -0.06 0.01 0.07 -0.04 1.41 1.39 2wbsA1 LEU 477 H -0.14 0.44 -0.23 -0.55 8.37 7.89 2wbsA1 LEU 477 HA -0.12 0.05 0.52 -0.75 4.35 4.04 2wbsA1 LEU 477 HB2 -0.14 0.04 0.15 -0.04 1.64 1.65 2wbsA1 LEU 477 HB3 -0.12 -0.02 0.01 -0.04 1.64 1.47 2wbsA1 LEU 477 HG -0.07 0.06 0.03 -0.04 1.64 1.62 2wbsA1 LEU 477 HD13 -0.04 -0.02 -0.04 -0.04 0.93 0.78 2wbsA1 LEU 477 HD23 -0.06 -0.00 -0.00 -0.04 0.89 0.78 2wbsA1 HIS 478 H -0.25 0.57 -0.06 -0.55 8.41 8.12 2wbsA1 HIS 478 HA -0.24 0.01 0.46 -0.75 4.63 4.11 2wbsA1 HIS 478 HB2 -0.53 -0.02 0.08 -0.04 3.26 2.76 2wbsA1 HIS 478 HB3 -0.55 0.13 0.19 -0.04 3.20 2.93 2wbsA1 HIS 478 HD2 0.13 -0.02 -0.12 -0.04 6.97 6.92 2wbsA1 HIS 478 HE1 0.01 0.01 -0.07 -0.04 7.75 7.66 2wbsA1 MET 479 H -0.14 0.68 -0.09 -0.55 8.47 8.37 2wbsA1 MET 479 HA -0.23 -0.05 0.36 -0.75 4.52 3.85 2wbsA1 MET 479 HB2 -0.06 0.17 0.10 -0.04 2.15 2.32 2wbsA1 MET 479 HB3 0.02 -0.02 -0.00 -0.04 2.03 1.99 2wbsA1 MET 479 HG2 0.13 0.02 0.02 -0.04 2.63 2.76 2wbsA1 MET 479 HG3 0.08 -0.03 -0.03 -0.04 2.56 2.55 2wbsA1 MET 479 HE3 0.17 0.02 -0.01 -0.04 2.10 2.23 2wbsA1 LYS 480 H -0.47 0.41 -0.66 -0.55 8.42 7.16 2wbsA1 LYS 480 HA -2.48 0.00 0.44 -0.75 4.32 1.53 2wbsA1 LYS 480 HB2 -0.35 0.18 0.10 -0.04 1.87 1.76 2wbsA1 LYS 480 HB3 -0.39 -0.08 0.10 -0.04 1.79 1.37 2wbsA1 LYS 480 HG2 -0.15 -0.07 0.03 -0.04 1.46 1.23 2wbsA1 LYS 480 HG3 -0.25 0.19 0.12 -0.04 1.46 1.48 2wbsA1 LYS 480 HD2 -0.01 -0.05 0.01 -0.04 1.69 1.60 2wbsA1 LYS 480 HD3 -0.11 0.01 0.07 -0.04 1.68 1.61 2wbsA1 LYS 480 HE2 -0.07 0.01 0.01 -0.04 2.99 2.90 2wbsA1 LYS 480 HE3 0.00 -0.02 0.03 -0.04 2.99 2.96 2wbsA1 ARG 481 H -0.61 0.80 -0.10 -0.55 8.46 8.00 2wbsA1 ARG 481 HA -0.28 0.05 0.60 -0.75 4.34 3.95 2wbsA1 ARG 481 HB2 -0.78 0.05 0.05 -0.04 1.90 1.18 2wbsA1 ARG 481 HB3 -0.32 -0.05 0.09 -0.04 1.80 1.48 2wbsA1 ARG 481 HG2 -0.24 -0.04 0.03 -0.04 1.67 1.38 2wbsA1 ARG 481 HG3 -0.34 0.13 0.17 -0.04 1.67 1.59 2wbsA1 ARG 481 HD2 -0.05 -0.04 0.03 -0.04 3.22 3.12 2wbsA1 ARG 481 HD3 -0.11 -0.01 0.03 -0.04 3.22 3.09 2wbsA1 HIS 482 H -0.49 0.44 -0.36 -0.55 8.41 7.46 2wbsA1 HIS 482 HA -0.04 0.14 0.66 -0.75 4.63 4.64 2wbsA1 HIS 482 HB2 -0.05 0.13 0.09 -0.04 3.26 3.40 2wbsA1 HIS 482 HB3 0.03 -0.03 0.14 -0.04 3.20 3.30 2wbsA1 HIS 482 HD2 -0.09 -0.06 -0.04 -0.04 6.97 6.73 2wbsA1 HIS 482 HE1 0.05 -0.02 -0.12 -0.04 7.75 7.62 2wbsA1 PHE 483 H -0.15 0.23 -0.50 -0.55 8.34 7.37 2wbsA1 PHE 483 HA 0.01 0.12 0.53 -0.75 4.62 4.53 2wbsA1 PHE 483 HB2 -0.03 0.12 0.10 -0.04 3.15 3.30 2wbsA1 PHE 483 HB3 -0.01 -0.05 0.07 -0.04 3.06 3.02 2wbsA1 PHE 483 HD2 -0.01 -0.00 -0.16 -0.04 7.28 7.07 2wbsA1 PHE 483 HE2 -0.01 -0.03 -0.07 -0.04 7.38 7.22 2wbsA1 PHE 483 HZ -0.02 -0.03 -0.12 -0.04 7.32 7.10