============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. HIS 2 0.900 -37.899 58.245 -45.679 -99.200 -91.000 HIS 10 0.900 -31.351 54.197 -68.854 -99.200 -91.000 HIS 12 0.900 -25.305 53.485 -72.531 -99.200 -91.000 TRP 24 1.040 -9.679 42.125 -64.165 -99.200 -91.000 TRP6 24 1.020 -10.023 39.873 -64.802 -99.200 -91.000 TYR 35 0.840 -11.177 52.971 -67.396 -99.200 -91.000 PHE 42 1.000 -14.285 33.916 -72.247 -99.200 -91.000 PHE 64 1.000 -2.360 41.800 -70.675 -99.200 -91.000 PHE 71 1.000 -6.210 32.897 -60.909 -99.200 -91.000 PHE 72 1.000 -5.671 43.513 -61.448 -99.200 -91.000 HIS 78 0.900 7.398 53.265 -62.068 -99.200 -91.000 TRP 103 1.040 7.378 36.684 -58.060 -99.200 -91.000 TRP6 103 1.020 5.656 35.275 -57.254 -99.200 -91.000 TYR 130 0.840 5.574 33.843 -52.473 -99.200 -91.000 TYR 131 0.840 4.367 44.646 -50.672 -99.200 -91.000 HIS 135 0.900 10.329 49.527 -57.541 -99.200 -91.000 HIS 144 0.900 9.680 35.186 -47.218 -99.200 -91.000 HIS 149 0.900 -6.300 28.243 -40.063 -99.200 -91.000 TRP 174 1.040 -10.781 26.902 -47.053 -99.200 -91.000 TRP6 174 1.020 -10.261 27.769 -49.187 -99.200 -91.000 PHE 187 1.000 2.616 39.906 -46.507 -99.200 -91.000 HIS 191 0.900 -9.598 43.801 -35.151 -99.200 -91.000 PHE 209 1.000 -19.354 52.627 -49.348 -99.200 -91.000 HIS 213 0.900 -10.791 55.915 -44.616 -99.200 -91.000 TYR 214 0.840 -18.166 52.376 -43.871 -99.200 -91.000 PHE 225 1.000 -20.193 38.489 -40.879 -99.200 -91.000 TYR 226 0.840 -22.525 47.245 -42.705 -99.200 -91.000 PHE 227 1.000 -16.140 43.206 -39.447 -99.200 -91.000 PHE 254 1.000 -19.699 49.617 -60.850 -99.200 -91.000 PHE 263 1.000 -23.319 45.663 -59.678 -99.200 -91.000 TYR 273 0.840 -26.634 54.173 -52.127 -99.200 -91.000 HIS 277 0.900 -21.904 61.483 -42.393 -99.200 -91.000 PHE 281 1.000 -25.892 47.049 -47.206 -99.200 -91.000 TYR 291 0.840 -17.472 36.473 -62.905 -99.200 -91.000 TYR 300 0.840 -20.074 51.310 -75.149 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b5nD1 SER 388 HA -0.09 -0.02 0.12 -0.75 4.49 3.74 2b5nD1 SER 388 HB2 -0.27 0.00 -0.01 -0.04 3.95 3.63 2b5nD1 SER 388 HB3 -0.20 -0.00 0.11 -0.04 3.93 3.80 2b5nD1 HIS 389 H 0.02 0.25 0.01 -0.55 8.41 8.15 2b5nD1 HIS 389 HA 0.00 0.14 1.03 -0.75 4.63 5.05 2b5nD1 HIS 389 HB2 0.00 0.01 0.14 -0.04 3.26 3.38 2b5nD1 HIS 389 HB3 0.00 -0.02 0.05 -0.04 3.20 3.20 2b5nD1 HIS 389 HD2 0.00 -0.00 -0.06 -0.04 6.97 6.87 2b5nD1 HIS 389 HE1 -0.00 -0.02 -0.02 -0.04 7.75 7.67 2b5nD1 MET 390 H 0.06 0.18 -0.06 -0.55 8.47 8.10 2b5nD1 MET 390 HA 0.07 0.10 0.34 -0.75 4.52 4.29 2b5nD1 MET 390 HB2 0.15 0.02 0.14 -0.04 2.15 2.42 2b5nD1 MET 390 HB3 0.09 0.19 0.08 -0.04 2.03 2.35 2b5nD1 MET 390 HG2 -0.00 0.01 -0.09 -0.04 2.63 2.51 2b5nD1 MET 390 HG3 0.07 -0.05 -0.08 -0.04 2.56 2.45 2b5nD1 MET 390 HE3 -0.04 0.05 -0.40 -0.04 2.10 1.67 2b5nD1 ARG 391 H 0.06 0.16 0.04 -0.55 8.46 8.16 2b5nD1 ARG 391 HA 0.02 0.22 0.74 -0.75 4.34 4.57 2b5nD1 ARG 391 HB2 0.04 0.01 0.23 -0.04 1.90 2.13 2b5nD1 ARG 391 HB3 0.02 0.04 0.18 -0.04 1.80 2.00 2b5nD1 ARG 391 HG2 0.00 0.07 0.01 -0.04 1.67 1.71 2b5nD1 ARG 391 HG3 0.02 -0.25 -0.07 -0.04 1.67 1.33 2b5nD1 ARG 391 HD2 0.01 0.14 0.08 -0.04 3.22 3.42 2b5nD1 ARG 391 HD3 0.10 -0.05 0.10 -0.04 3.22 3.33 2b5nD1 ASN 392 H 0.05 0.34 -0.20 -0.55 8.53 8.17 2b5nD1 ASN 392 HA 0.02 0.08 0.66 -0.75 4.76 4.77 2b5nD1 ASN 392 HB2 0.03 -0.04 -0.16 -0.04 2.88 2.67 2b5nD1 ASN 392 HB3 0.02 0.05 -0.03 -0.04 2.79 2.79 2b5nD1 ASN 392 HD21 0.01 -0.05 0.09 -0.04 7.03 7.04 2b5nD1 ASN 392 HD22 0.01 -0.13 0.22 -0.04 7.74 7.80 2b5nD1 GLY 393 H 0.02 0.08 0.12 -0.55 8.43 8.10 2b5nD1 GLY 393 HA2 0.02 0.25 0.41 -0.51 4.01 4.18 2b5nD1 GLY 393 HA3 0.02 -0.03 0.29 -0.51 4.01 3.78 2b5nD1 ILE 394 H 0.03 0.68 0.42 -0.55 8.25 8.83 2b5nD1 ILE 394 HA 0.03 0.12 0.88 -0.75 4.18 4.45 2b5nD1 ILE 394 HB 0.05 0.06 -0.03 -0.04 1.89 1.93 2b5nD1 ILE 394 HG12 0.03 -0.04 -0.10 -0.04 1.49 1.34 2b5nD1 ILE 394 HG13 -0.00 -0.11 -0.03 -0.04 1.21 1.03 2b5nD1 ILE 394 HG23 0.06 -0.04 -0.21 -0.04 0.93 0.69 2b5nD1 ILE 394 HD13 0.05 0.05 -0.31 -0.04 0.88 0.63 2b5nD1 GLY 395 H 0.04 0.11 0.17 -0.55 8.43 8.21 2b5nD1 GLY 395 HA2 0.04 0.24 0.96 -0.51 4.01 4.74 2b5nD1 GLY 395 HA3 0.05 0.06 0.30 -0.51 4.01 3.90 2b5nD1 ILE 396 H 0.03 0.29 0.18 -0.55 8.25 8.20 2b5nD1 ILE 396 HA 0.06 0.30 0.95 -0.75 4.18 4.74 2b5nD1 ILE 396 HB 0.01 -0.00 -0.05 -0.04 1.89 1.81 2b5nD1 ILE 396 HG12 0.07 -0.05 -0.37 -0.04 1.49 1.10 2b5nD1 ILE 396 HG13 0.07 0.03 -0.25 -0.04 1.21 1.02 2b5nD1 ILE 396 HG23 -0.05 0.01 -0.37 -0.04 0.93 0.48 2b5nD1 ILE 396 HD13 0.08 0.04 -0.35 -0.04 0.88 0.61 2b5nD1 HIS 397 H 0.11 0.66 0.25 -0.55 8.41 8.89 2b5nD1 HIS 397 HA 0.01 0.12 0.85 -0.75 4.63 4.86 2b5nD1 HIS 397 HB2 0.01 0.03 0.21 -0.04 3.26 3.46 2b5nD1 HIS 397 HB3 0.17 0.08 0.03 -0.04 3.20 3.43 2b5nD1 HIS 397 HD2 0.07 0.02 -0.01 -0.04 6.97 7.00 2b5nD1 HIS 397 HE1 0.01 -0.04 -0.09 -0.04 7.75 7.59 2b5nD1 GLU 398 H -0.01 0.16 0.11 -0.55 8.60 8.32 2b5nD1 GLU 398 HA -0.04 0.17 0.54 -0.75 4.29 4.20 2b5nD1 GLU 398 HB2 0.03 -0.02 0.09 -0.04 2.09 2.15 2b5nD1 GLU 398 HB3 0.02 0.00 0.04 -0.04 1.99 2.01 2b5nD1 GLU 398 HG2 -0.02 0.02 -0.01 -0.04 2.34 2.28 2b5nD1 GLU 398 HG3 -0.02 0.02 0.08 -0.04 2.34 2.38 2b5nD1 HIS 399 H 0.03 0.59 0.41 -0.55 8.41 8.90 2b5nD1 HIS 399 HA 0.09 0.17 0.87 -0.75 4.63 5.01 2b5nD1 HIS 399 HB2 0.12 -0.01 -0.03 -0.04 3.26 3.31 2b5nD1 HIS 399 HB3 0.34 -0.02 0.14 -0.04 3.20 3.62 2b5nD1 HIS 399 HD2 0.10 0.17 -0.60 -0.04 6.97 6.60 2b5nD1 HIS 399 HE1 0.03 0.05 -0.01 -0.04 7.75 7.78 2b5nD1 ALA 400 H 0.06 0.21 0.18 -0.55 8.40 8.30 2b5nD1 ALA 400 HA 0.07 0.04 0.36 -0.75 4.34 4.06 2b5nD1 ALA 400 HB3 0.04 0.07 0.09 -0.04 1.41 1.56 2b5nD1 SER 401 H 0.02 0.14 0.05 -0.55 8.46 8.13 2b5nD1 SER 401 HA -0.01 0.25 0.83 -0.75 4.49 4.80 2b5nD1 SER 401 HB2 -0.00 0.04 -0.08 -0.04 3.95 3.87 2b5nD1 SER 401 HB3 0.01 -0.05 0.05 -0.04 3.93 3.90 2b5nD1 ILE 402 H -0.00 0.11 0.11 -0.55 8.25 7.93 2b5nD1 ILE 402 HA 0.02 0.02 0.43 -0.75 4.18 3.89 2b5nD1 ILE 402 HB 0.01 0.03 0.01 -0.04 1.89 1.90 2b5nD1 ILE 402 HG12 0.02 0.01 0.04 -0.04 1.49 1.52 2b5nD1 ILE 402 HG13 0.01 -0.07 0.07 -0.04 1.21 1.18 2b5nD1 ILE 402 HG23 0.03 0.01 -0.12 -0.04 0.93 0.81 2b5nD1 ILE 402 HD13 0.02 0.01 -0.07 -0.04 0.88 0.80 2b5nD1 ASP 403 H 0.02 0.13 0.14 -0.55 8.40 8.15 2b5nD1 ASP 403 HA 0.02 0.13 0.86 -0.75 4.63 4.88 2b5nD1 ASP 403 HB2 0.02 -0.03 0.25 -0.04 2.71 2.90 2b5nD1 ASP 403 HB3 0.02 0.04 0.08 -0.04 2.70 2.79 2b5nD1 LEU 404 H 0.04 0.12 0.12 -0.55 8.37 8.10 2b5nD1 LEU 404 HA 0.07 0.22 0.91 -0.75 4.35 4.80 2b5nD1 LEU 404 HB2 0.07 -0.10 -0.16 -0.04 1.64 1.42 2b5nD1 LEU 404 HB3 0.12 -0.02 -0.12 -0.04 1.64 1.59 2b5nD1 LEU 404 HG 0.24 -0.03 -0.18 -0.04 1.64 1.63 2b5nD1 LEU 404 HD13 0.15 0.05 -0.08 -0.04 0.93 1.00 2b5nD1 LEU 404 HD23 0.07 -0.00 -0.19 -0.04 0.89 0.72 2b5nD1 PRO 405 HA 0.09 0.08 0.48 -0.51 4.44 4.58 2b5nD1 PRO 405 HB2 0.07 -0.01 -0.00 -0.04 2.28 2.29 2b5nD1 PRO 405 HB3 0.06 0.07 0.17 -0.04 2.02 2.28 2b5nD1 PRO 405 HG2 0.03 0.00 0.05 -0.04 2.03 2.07 2b5nD1 PRO 405 HG3 0.04 0.05 -0.02 -0.04 2.03 2.06 2b5nD1 PRO 405 HD2 0.05 0.06 0.17 -0.04 3.68 3.91 2b5nD1 PRO 405 HD3 0.05 0.25 0.14 -0.04 3.65 4.04 2b5nD1 GLY 406 H 0.11 0.28 0.11 -0.55 8.43 8.38 2b5nD1 GLY 406 HA2 0.13 0.02 0.33 -0.51 4.01 3.98 2b5nD1 GLY 406 HA3 0.25 0.02 0.47 -0.51 4.01 4.24 2b5nD1 ILE 407 H 0.06 0.08 -0.23 -0.55 8.25 7.60 2b5nD1 ILE 407 HA -0.72 0.15 0.42 -0.75 4.18 3.28 2b5nD1 ILE 407 HB -0.03 0.04 -0.04 -0.04 1.89 1.82 2b5nD1 ILE 407 HG12 -0.28 -0.03 -0.16 -0.04 1.49 0.99 2b5nD1 ILE 407 HG13 0.04 0.03 -0.33 -0.04 1.21 0.91 2b5nD1 ILE 407 HG23 -0.32 -0.02 -0.18 -0.04 0.93 0.37 2b5nD1 ILE 407 HD13 -0.02 -0.01 -0.18 -0.04 0.88 0.63 2b5nD1 LYS 408 H -0.53 0.51 0.43 -0.55 8.42 8.28 2b5nD1 LYS 408 HA -0.59 0.18 0.90 -0.75 4.32 4.06 2b5nD1 LYS 408 HB2 -0.20 -0.04 -0.25 -0.04 1.87 1.34 2b5nD1 LYS 408 HB3 -0.20 -0.00 -0.01 -0.04 1.79 1.54 2b5nD1 LYS 408 HG2 -0.09 0.18 -0.22 -0.04 1.46 1.28 2b5nD1 LYS 408 HG3 -0.02 -0.10 -0.23 -0.04 1.46 1.06 2b5nD1 LYS 408 HD2 0.03 -0.02 -0.03 -0.04 1.69 1.63 2b5nD1 LYS 408 HD3 0.05 0.21 -0.09 -0.04 1.68 1.80 2b5nD1 LYS 408 HE2 0.07 0.07 -0.09 -0.04 2.99 3.00 2b5nD1 LYS 408 HE3 0.06 -0.09 -0.02 -0.04 2.99 2.89 2b5nD1 GLY 409 H -0.61 0.11 0.28 -0.55 8.43 7.66 2b5nD1 GLY 409 HA2 -0.92 0.12 0.46 -0.51 4.01 3.16 2b5nD1 GLY 409 HA3 -0.79 0.13 0.31 -0.51 4.01 3.14 2b5nD1 LEU 410 H -1.30 0.32 0.17 -0.55 8.37 7.02 2b5nD1 LEU 410 HA -0.50 0.34 0.93 -0.75 4.35 4.37 2b5nD1 LEU 410 HB2 -0.38 0.05 -0.18 -0.04 1.64 1.08 2b5nD1 LEU 410 HB3 -0.25 -0.00 -0.07 -0.04 1.64 1.28 2b5nD1 LEU 410 HG -0.25 -0.09 -0.41 -0.04 1.64 0.85 2b5nD1 LEU 410 HD13 -0.12 0.01 -0.40 -0.04 0.93 0.38 2b5nD1 LEU 410 HD23 -0.25 0.08 -0.32 -0.04 0.89 0.37 2b5nD1 TRP 411 H -0.02 0.37 0.24 -0.55 7.97 8.00 2b5nD1 TRP 411 HA -0.08 0.22 0.93 -0.75 4.62 4.93 2b5nD1 TRP 411 HB2 -0.14 -0.17 0.01 -0.04 3.23 2.90 2b5nD1 TRP 411 HB3 -0.24 0.28 0.11 -0.04 3.23 3.34 2b5nD1 TRP 411 HD1 -0.24 0.05 0.20 -0.04 7.22 7.19 2b5nD1 TRP 411 HE1 0.16 0.06 0.11 -0.04 10.20 10.48 2b5nD1 TRP 411 HE3 -0.09 -0.01 -0.40 -0.04 7.59 7.05 2b5nD1 TRP 411 HZ2 0.03 0.24 -0.20 -0.04 7.44 7.47 2b5nD1 TRP 411 HZ3 -0.10 -0.05 -0.36 -0.04 7.13 6.58 2b5nD1 TRP 411 HH2 -0.10 0.24 -0.19 -0.04 7.19 7.09 2b5nD1 PRO 412 HA 0.01 0.18 0.66 -0.51 4.44 4.78 2b5nD1 PRO 412 HB2 -0.47 -0.05 0.01 -0.04 2.28 1.73 2b5nD1 PRO 412 HB3 0.07 -0.03 0.15 -0.04 2.02 2.17 2b5nD1 PRO 412 HG2 0.10 -0.01 0.11 -0.04 2.03 2.18 2b5nD1 PRO 412 HG3 0.09 0.28 0.08 -0.04 2.03 2.44 2b5nD1 PRO 412 HD2 0.07 0.09 0.31 -0.04 3.68 4.10 2b5nD1 PRO 412 HD3 0.01 0.19 0.28 -0.04 3.65 4.09 2b5nD1 LEU 413 H -0.09 0.24 0.24 -0.55 8.37 8.22 2b5nD1 LEU 413 HA -0.15 0.06 0.54 -0.75 4.35 4.05 2b5nD1 LEU 413 HB2 -0.02 0.12 -0.79 -0.04 1.64 0.90 2b5nD1 LEU 413 HB3 -0.03 -0.13 -0.22 -0.04 1.64 1.21 2b5nD1 LEU 413 HG -0.01 -0.03 -0.07 -0.04 1.64 1.49 2b5nD1 LEU 413 HD13 0.03 0.03 -0.25 -0.04 0.93 0.70 2b5nD1 LEU 413 HD23 -0.04 -0.02 -0.36 -0.04 0.89 0.44 2b5nD1 ARG 414 H -0.05 0.27 0.06 -0.55 8.46 8.18 2b5nD1 ARG 414 HA 0.06 0.03 0.92 -0.75 4.34 4.59 2b5nD1 ARG 414 HB2 0.02 -0.02 0.16 -0.04 1.90 2.03 2b5nD1 ARG 414 HB3 0.06 0.17 -0.00 -0.04 1.80 1.98 2b5nD1 ARG 414 HG2 0.19 0.50 -0.27 -0.04 1.67 2.06 2b5nD1 ARG 414 HG3 0.09 -0.21 -0.21 -0.04 1.67 1.30 2b5nD1 ARG 414 HD2 0.10 0.13 -0.10 -0.04 3.22 3.30 2b5nD1 ARG 414 HD3 0.20 0.56 -0.14 -0.04 3.22 3.81 2b5nD1 SER 415 H 0.02 0.14 -0.07 -0.55 8.46 8.01 2b5nD1 SER 415 HA 0.01 0.20 0.54 -0.75 4.49 4.49 2b5nD1 SER 415 HB2 -0.01 0.04 0.08 -0.04 3.95 4.02 2b5nD1 SER 415 HB3 -0.03 -0.03 -0.11 -0.04 3.93 3.72 2b5nD1 ASP 416 H 0.03 0.14 -0.53 -0.55 8.40 7.49 2b5nD1 ASP 416 HA 0.02 0.24 0.82 -0.75 4.63 4.96 2b5nD1 ASP 416 HB2 0.02 0.02 -0.07 -0.04 2.71 2.64 2b5nD1 ASP 416 HB3 0.03 -0.03 0.06 -0.04 2.70 2.71 2b5nD1 PRO 417 HA 0.03 0.13 0.40 -0.51 4.44 4.49 2b5nD1 PRO 417 HB2 0.03 -0.03 0.12 -0.04 2.28 2.36 2b5nD1 PRO 417 HB3 0.03 0.06 0.12 -0.04 2.02 2.18 2b5nD1 PRO 417 HG2 0.03 0.01 0.06 -0.04 2.03 2.09 2b5nD1 PRO 417 HG3 0.03 0.03 0.04 -0.04 2.03 2.09 2b5nD1 PRO 417 HD2 0.02 0.08 0.15 -0.04 3.68 3.90 2b5nD1 PRO 417 HD3 0.03 0.23 -0.06 -0.04 3.65 3.81 2b5nD1 ASN 418 H 0.02 0.05 -0.10 -0.55 8.53 7.96 2b5nD1 ASN 418 HA 0.02 0.09 0.24 -0.75 4.76 4.36 2b5nD1 ASN 418 HB2 0.02 -0.02 -0.04 -0.04 2.88 2.79 2b5nD1 ASN 418 HB3 0.02 0.01 0.08 -0.04 2.79 2.86 2b5nD1 ASN 418 HD21 0.02 0.00 0.02 -0.04 7.03 7.03 2b5nD1 ASN 418 HD22 0.02 0.00 0.00 -0.04 7.74 7.72 2b5nD1 ARG 419 H 0.03 0.19 -0.70 -0.55 8.46 7.43 2b5nD1 ARG 419 HA 0.03 0.01 0.57 -0.75 4.34 4.19 2b5nD1 ARG 419 HB2 0.04 0.01 0.07 -0.04 1.90 1.98 2b5nD1 ARG 419 HB3 0.06 0.12 -0.04 -0.04 1.80 1.90 2b5nD1 ARG 419 HG2 0.03 -0.03 -0.02 -0.04 1.67 1.60 2b5nD1 ARG 419 HG3 0.03 -0.02 0.01 -0.04 1.67 1.66 2b5nD1 ARG 419 HD2 0.03 0.00 0.05 -0.04 3.22 3.27 2b5nD1 ARG 419 HD3 0.03 -0.18 0.18 -0.04 3.22 3.21 2b5nD1 GLU 420 H 0.04 -0.08 0.20 -0.55 8.60 8.21 2b5nD1 GLU 420 HA 0.05 0.22 0.83 -0.75 4.29 4.65 2b5nD1 GLU 420 HB2 0.02 -0.12 0.19 -0.04 2.09 2.14 2b5nD1 GLU 420 HB3 0.02 0.00 0.02 -0.04 1.99 1.99 2b5nD1 GLU 420 HG2 0.02 0.04 -0.05 -0.04 2.34 2.32 2b5nD1 GLU 420 HG3 0.01 -0.04 0.03 -0.04 2.34 2.30 2b5nD1 THR 421 H 0.04 -0.10 0.15 -0.55 8.28 7.83 2b5nD1 THR 421 HA 0.00 0.14 0.50 -0.75 4.39 4.28 2b5nD1 THR 421 HB 0.03 0.10 0.03 -0.04 4.32 4.43 2b5nD1 THR 421 HG23 -0.04 0.01 -0.20 -0.04 1.22 0.95 2b5nD1 TYR 422 H 0.04 1.04 0.43 -0.55 8.29 9.25 2b5nD1 TYR 422 HA 0.04 0.05 0.46 -0.75 4.56 4.34 2b5nD1 TYR 422 HB2 0.05 -0.03 -0.13 -0.04 3.06 2.91 2b5nD1 TYR 422 HB3 0.04 -0.06 0.09 -0.04 2.98 3.01 2b5nD1 TYR 422 HD2 0.04 0.06 -0.11 -0.04 7.15 7.10 2b5nD1 TYR 422 HE2 0.05 0.10 -0.07 -0.04 6.85 6.89 2b5nD1 ASP 423 H 0.11 0.44 0.51 -0.55 8.40 8.90 2b5nD1 ASP 423 HA 0.09 0.20 0.97 -0.75 4.63 5.13 2b5nD1 ASP 423 HB2 0.04 0.09 0.24 -0.04 2.71 3.04 2b5nD1 ASP 423 HB3 0.06 0.03 -0.02 -0.04 2.70 2.73 2b5nD1 THR 424 H 0.08 0.30 0.29 -0.55 8.28 8.39 2b5nD1 THR 424 HA 0.03 0.29 0.98 -0.75 4.39 4.94 2b5nD1 THR 424 HB -0.02 -0.05 -0.12 -0.04 4.32 4.09 2b5nD1 THR 424 HG23 -0.05 0.01 -0.21 -0.04 1.22 0.93 2b5nD1 LEU 425 H 0.02 0.44 0.21 -0.55 8.37 8.50 2b5nD1 LEU 425 HA 0.03 0.27 0.83 -0.75 4.35 4.73 2b5nD1 LEU 425 HB2 0.03 -0.00 -0.21 -0.04 1.64 1.42 2b5nD1 LEU 425 HB3 0.02 -0.06 0.06 -0.04 1.64 1.62 2b5nD1 LEU 425 HG -0.01 0.03 -0.26 -0.04 1.64 1.36 2b5nD1 LEU 425 HD13 -0.02 0.03 -0.09 -0.04 0.93 0.81 2b5nD1 LEU 425 HD23 -0.03 -0.02 -0.17 -0.04 0.89 0.63 2b5nD1 VAL 426 H 0.09 0.68 0.26 -0.55 8.24 8.72 2b5nD1 VAL 426 HA 0.07 0.12 0.98 -0.75 4.13 4.54 2b5nD1 VAL 426 HB 0.30 0.03 0.06 -0.04 2.12 2.47 2b5nD1 VAL 426 HG13 0.24 0.00 -0.22 -0.04 0.97 0.95 2b5nD1 VAL 426 HG23 -0.02 -0.02 -0.18 -0.04 0.95 0.69 2b5nD1 LEU 427 H 0.13 0.92 0.43 -0.55 8.37 9.29 2b5nD1 LEU 427 HA -0.06 0.35 1.08 -0.75 4.35 4.96 2b5nD1 LEU 427 HB2 0.15 -0.07 -0.01 -0.04 1.64 1.66 2b5nD1 LEU 427 HB3 -0.28 0.02 -0.02 -0.04 1.64 1.31 2b5nD1 LEU 427 HG 0.03 -0.04 -0.48 -0.04 1.64 1.11 2b5nD1 LEU 427 HD13 0.12 -0.02 -0.20 -0.04 0.93 0.79 2b5nD1 LEU 427 HD23 -0.11 0.04 -0.10 -0.04 0.89 0.67 2b5nD1 SER 428 H -0.29 0.28 0.32 -0.55 8.46 8.23 2b5nD1 SER 428 HA 0.06 0.27 1.26 -0.75 4.49 5.33 2b5nD1 SER 428 HB2 0.12 0.02 0.16 -0.04 3.95 4.20 2b5nD1 SER 428 HB3 0.36 -0.04 -0.06 -0.04 3.93 4.16 2b5nD1 PHE 429 H 0.20 1.01 0.34 -0.55 8.34 9.34 2b5nD1 PHE 429 HA 0.01 0.39 0.78 -0.75 4.62 5.04 2b5nD1 PHE 429 HB2 0.03 -0.24 -0.10 -0.04 3.15 2.80 2b5nD1 PHE 429 HB3 0.02 -0.01 0.08 -0.04 3.06 3.11 2b5nD1 PHE 429 HD2 0.03 0.05 -0.31 -0.04 7.28 7.01 2b5nD1 PHE 429 HE2 0.02 0.03 -0.33 -0.04 7.38 7.06 2b5nD1 PHE 429 HZ 0.01 -0.03 -0.24 -0.04 7.32 7.02 2b5nD1 VAL 430 H 0.16 0.21 0.12 -0.55 8.24 8.19 2b5nD1 VAL 430 HA 0.08 0.08 0.36 -0.75 4.13 3.89 2b5nD1 VAL 430 HB 0.10 -0.08 0.16 -0.04 2.12 2.25 2b5nD1 VAL 430 HG13 0.07 0.01 -0.14 -0.04 0.97 0.87 2b5nD1 VAL 430 HG23 0.07 0.02 0.07 -0.04 0.95 1.06 2b5nD1 GLY 431 H 0.13 0.01 -0.18 -0.55 8.43 7.84 2b5nD1 GLY 431 HA2 0.07 0.04 0.33 -0.51 4.01 3.94 2b5nD1 GLY 431 HA3 0.07 -0.04 0.23 -0.51 4.01 3.77 2b5nD1 GLN 432 H 0.21 -0.06 -0.33 -0.55 8.47 7.74 2b5nD1 GLN 432 HA 0.13 0.00 -0.17 -0.75 4.36 3.57 2b5nD1 GLN 432 HB2 0.10 -0.19 -0.26 -0.04 2.15 1.76 2b5nD1 GLN 432 HB3 0.08 0.26 -0.64 -0.04 2.02 1.68 2b5nD1 GLN 432 HG2 0.11 -0.03 -0.19 -0.04 2.40 2.26 2b5nD1 GLN 432 HG3 0.06 0.20 -0.02 -0.04 2.39 2.59 2b5nD1 GLN 432 HE21 -0.06 -0.04 -0.10 -0.04 6.97 6.73 2b5nD1 GLN 432 HE22 -0.07 0.03 -0.19 -0.04 7.69 7.41 2b5nD1 THR 433 H 0.14 0.25 0.07 -0.55 8.28 8.19 2b5nD1 THR 433 HA 0.25 0.24 1.13 -0.75 4.39 5.26 2b5nD1 THR 433 HB 0.14 0.01 0.14 -0.04 4.32 4.57 2b5nD1 THR 433 HG23 0.16 0.01 -0.11 -0.04 1.22 1.24 2b5nD1 ARG 434 H 0.25 0.78 0.36 -0.55 8.46 9.30 2b5nD1 ARG 434 HA 0.10 0.16 0.89 -0.75 4.34 4.74 2b5nD1 ARG 434 HB2 0.45 -0.01 -0.06 -0.04 1.90 2.24 2b5nD1 ARG 434 HB3 0.14 0.02 -0.07 -0.04 1.80 1.86 2b5nD1 ARG 434 HG2 0.03 0.02 0.03 -0.04 1.67 1.71 2b5nD1 ARG 434 HG3 0.07 0.02 -0.32 -0.04 1.67 1.39 2b5nD1 ARG 434 HD2 -0.18 -0.00 -0.10 -0.04 3.22 2.90 2b5nD1 ARG 434 HD3 -0.29 -0.01 -0.16 -0.04 3.22 2.73 2b5nD1 VAL 435 H 0.04 0.28 0.18 -0.55 8.24 8.19 2b5nD1 VAL 435 HA 0.02 0.26 1.08 -0.75 4.13 4.73 2b5nD1 VAL 435 HB -0.04 0.00 -0.18 -0.04 2.12 1.86 2b5nD1 VAL 435 HG13 -0.10 -0.00 -0.22 -0.04 0.97 0.61 2b5nD1 VAL 435 HG23 -0.10 -0.00 -0.23 -0.04 0.95 0.58 2b5nD1 LEU 436 H 0.02 0.74 0.30 -0.55 8.37 8.89 2b5nD1 LEU 436 HA 0.02 0.24 1.20 -0.75 4.35 5.06 2b5nD1 LEU 436 HB2 0.03 0.01 0.09 -0.04 1.64 1.73 2b5nD1 LEU 436 HB3 0.04 0.02 -0.07 -0.04 1.64 1.58 2b5nD1 LEU 436 HG 0.06 -0.03 -0.34 -0.04 1.64 1.28 2b5nD1 LEU 436 HD13 0.04 -0.01 -0.17 -0.04 0.93 0.75 2b5nD1 LEU 436 HD23 0.04 0.03 -0.16 -0.04 0.89 0.76 2b5nD1 MET 437 H 0.02 0.59 0.24 -0.55 8.47 8.77 2b5nD1 MET 437 HA 0.02 0.16 0.67 -0.75 4.52 4.61 2b5nD1 MET 437 HB2 0.01 -0.04 -0.04 -0.04 2.15 2.04 2b5nD1 MET 437 HB3 0.02 -0.10 0.02 -0.04 2.03 1.92 2b5nD1 MET 437 HG2 0.02 -0.02 -0.36 -0.04 2.63 2.23 2b5nD1 MET 437 HG3 0.01 0.08 -0.02 -0.04 2.56 2.59 2b5nD1 MET 437 HE3 0.00 0.00 -0.07 -0.04 2.10 2.00 2b5nD1 LEU 438 H 0.04 0.71 0.23 -0.55 8.37 8.81 2b5nD1 LEU 438 HA 0.08 0.20 0.88 -0.75 4.35 4.76 2b5nD1 LEU 438 HB2 0.09 -0.03 -0.00 -0.04 1.64 1.66 2b5nD1 LEU 438 HB3 0.14 -0.02 -0.12 -0.04 1.64 1.61 2b5nD1 LEU 438 HG 0.08 0.04 -0.47 -0.04 1.64 1.25 2b5nD1 LEU 438 HD13 0.14 -0.02 -0.32 -0.04 0.93 0.69 2b5nD1 LEU 438 HD23 0.14 0.03 -0.25 -0.04 0.89 0.77 2b5nD1 ASN 439 H 0.04 0.36 0.04 -0.55 8.53 8.43 2b5nD1 ASN 439 HA 0.01 0.13 0.62 -0.75 4.76 4.77 2b5nD1 ASN 439 HB2 0.02 -0.01 0.14 -0.04 2.88 2.99 2b5nD1 ASN 439 HB3 0.00 -0.01 0.03 -0.04 2.79 2.77 2b5nD1 ASN 439 HD21 0.01 0.02 -0.05 -0.04 7.03 6.96 2b5nD1 ASN 439 HD22 0.01 -0.03 -0.04 -0.04 7.74 7.64 2b5nD1 GLY 440 H -0.01 -0.07 0.09 -0.55 8.43 7.90 2b5nD1 GLY 440 HA2 -0.07 0.23 0.85 -0.51 4.01 4.50 2b5nD1 GLY 440 HA3 -0.06 0.01 0.36 -0.51 4.01 3.81 2b5nD1 GLU 441 H -0.05 0.06 0.22 -0.55 8.60 8.27 2b5nD1 GLU 441 HA -0.24 0.24 0.75 -0.75 4.29 4.28 2b5nD1 GLU 441 HB2 -0.04 -0.03 0.02 -0.04 2.09 2.00 2b5nD1 GLU 441 HB3 -0.04 0.10 0.14 -0.04 1.99 2.16 2b5nD1 GLU 441 HG2 -0.32 0.13 -0.25 -0.04 2.34 1.87 2b5nD1 GLU 441 HG3 -0.12 -0.10 -0.08 -0.04 2.34 2.00 2b5nD1 GLU 442 H 0.01 -0.26 0.16 -0.55 8.60 7.96 2b5nD1 GLU 442 HA 0.05 0.19 0.71 -0.75 4.29 4.49 2b5nD1 GLU 442 HB2 0.01 -0.11 0.14 -0.04 2.09 2.09 2b5nD1 GLU 442 HB3 0.02 0.00 -0.04 -0.04 1.99 1.93 2b5nD1 GLU 442 HG2 0.02 0.03 0.03 -0.04 2.34 2.38 2b5nD1 GLU 442 HG3 0.01 0.01 0.00 -0.04 2.34 2.32 2b5nD1 VAL 443 H 0.05 0.21 0.17 -0.55 8.24 8.12 2b5nD1 VAL 443 HA 0.07 0.36 0.97 -0.75 4.13 4.77 2b5nD1 VAL 443 HB 0.05 0.05 -0.06 -0.04 2.12 2.12 2b5nD1 VAL 443 HG13 0.09 0.02 -0.22 -0.04 0.97 0.82 2b5nD1 VAL 443 HG23 0.04 -0.02 0.01 -0.04 0.95 0.94 2b5nD1 GLU 444 H 0.03 0.64 0.26 -0.55 8.60 8.99 2b5nD1 GLU 444 HA 0.02 0.20 0.97 -0.75 4.29 4.73 2b5nD1 GLU 444 HB2 0.02 -0.06 -0.03 -0.04 2.09 1.98 2b5nD1 GLU 444 HB3 0.01 0.10 -0.02 -0.04 1.99 2.03 2b5nD1 GLU 444 HG2 0.02 -0.09 -0.41 -0.04 2.34 1.82 2b5nD1 GLU 444 HG3 0.01 0.00 -0.12 -0.04 2.34 2.20 2b5nD1 GLU 445 H 0.01 0.18 0.17 -0.55 8.60 8.41 2b5nD1 GLU 445 HA 0.02 0.21 0.81 -0.75 4.29 4.57 2b5nD1 GLU 445 HB2 0.01 -0.06 0.22 -0.04 2.09 2.23 2b5nD1 GLU 445 HB3 0.01 0.07 0.07 -0.04 1.99 2.10 2b5nD1 GLU 445 HG2 0.02 -0.03 -0.03 -0.04 2.34 2.25 2b5nD1 GLU 445 HG3 0.01 -0.01 0.03 -0.04 2.34 2.32 2b5nD1 THR 446 H 0.00 0.44 0.18 -0.55 8.28 8.36 2b5nD1 THR 446 HA -0.00 0.23 0.88 -0.75 4.39 4.75 2b5nD1 THR 446 HB -0.02 -0.01 -0.16 -0.04 4.32 4.08 2b5nD1 THR 446 HG23 -0.01 -0.25 0.01 -0.04 1.22 0.93 2b5nD1 GLU 447 H -0.02 0.20 -0.05 -0.55 8.60 8.18 2b5nD1 GLU 447 HA -0.04 0.04 0.47 -0.75 4.29 4.00 2b5nD1 GLU 447 HB2 -0.00 -0.04 -0.17 -0.04 2.09 1.83 2b5nD1 GLU 447 HB3 -0.00 0.01 -0.11 -0.04 1.99 1.85 2b5nD1 GLU 447 HG2 0.01 -0.03 0.04 -0.04 2.34 2.31 2b5nD1 GLU 447 HG3 0.00 0.52 0.15 -0.04 2.34 2.97 2b5nD1 LEU 448 H -0.14 0.15 -0.01 -0.55 8.37 7.82 2b5nD1 LEU 448 HA -0.04 0.16 0.88 -0.75 4.35 4.59 2b5nD1 LEU 448 HB2 -0.10 0.13 -0.01 -0.04 1.64 1.61 2b5nD1 LEU 448 HB3 -0.17 -0.06 -0.05 -0.04 1.64 1.31 2b5nD1 LEU 448 HG -0.48 0.02 -0.23 -0.04 1.64 0.91 2b5nD1 LEU 448 HD13 -0.68 0.01 -0.16 -0.04 0.93 0.06 2b5nD1 LEU 448 HD23 -0.65 -0.02 -0.06 -0.04 0.89 0.12 2b5nD1 MET 449 H 0.01 0.15 0.12 -0.55 8.47 8.21 2b5nD1 MET 449 HA 0.06 0.05 0.36 -0.75 4.52 4.23 2b5nD1 MET 449 HB2 0.04 0.11 0.00 -0.04 2.15 2.26 2b5nD1 MET 449 HB3 0.04 0.01 -0.00 -0.04 2.03 2.03 2b5nD1 MET 449 HG2 0.02 -0.01 0.02 -0.04 2.63 2.62 2b5nD1 MET 449 HG3 0.02 -0.04 0.02 -0.04 2.56 2.53 2b5nD1 MET 449 HE3 0.01 -0.02 0.08 -0.04 2.10 2.13 2b5nD1 GLY 450 H 0.09 0.20 0.03 -0.55 8.43 8.20 2b5nD1 GLY 450 HA2 0.07 -0.09 0.26 -0.51 4.01 3.74 2b5nD1 GLY 450 HA3 0.16 0.18 0.62 -0.51 4.01 4.46 2b5nD1 PHE 451 H 0.48 0.31 -0.43 -0.55 8.34 8.15 2b5nD1 PHE 451 HA -0.01 0.09 0.46 -0.75 4.62 4.40 2b5nD1 PHE 451 HB2 -0.00 0.08 -0.11 -0.04 3.15 3.09 2b5nD1 PHE 451 HB3 -0.01 0.04 -0.05 -0.04 3.06 2.99 2b5nD1 PHE 451 HD2 -0.03 -0.00 -0.21 -0.04 7.28 6.99 2b5nD1 PHE 451 HE2 -0.07 0.01 -0.19 -0.04 7.38 7.09 2b5nD1 PHE 451 HZ -0.07 -0.03 -0.19 -0.04 7.32 6.99 2b5nD1 VAL 452 H 0.11 0.22 0.12 -0.55 8.24 8.15 2b5nD1 VAL 452 HA 0.07 0.19 0.81 -0.75 4.13 4.44 2b5nD1 VAL 452 HB 0.04 -0.11 0.07 -0.04 2.12 2.07 2b5nD1 VAL 452 HG13 0.02 0.04 -0.17 -0.04 0.97 0.82 2b5nD1 VAL 452 HG23 0.02 0.00 -0.03 -0.04 0.95 0.90 2b5nD1 ASP 453 H 0.06 0.21 0.07 -0.55 8.40 8.19 2b5nD1 ASP 453 HA 0.09 0.23 0.87 -0.75 4.63 5.07 2b5nD1 ASP 453 HB2 0.06 0.15 0.23 -0.04 2.71 3.12 2b5nD1 ASP 453 HB3 0.06 -0.01 0.01 -0.04 2.70 2.71 2b5nD1 ASP 454 H 0.05 -0.04 -0.23 -0.55 8.40 7.64 2b5nD1 ASP 454 HA 0.04 0.14 0.59 -0.75 4.63 4.65 2b5nD1 ASP 454 HB2 0.03 -0.04 0.03 -0.04 2.71 2.69 2b5nD1 ASP 454 HB3 0.03 0.05 0.01 -0.04 2.70 2.75 2b5nD1 GLN 455 H 0.07 0.03 -0.14 -0.55 8.47 7.88 2b5nD1 GLN 455 HA 0.09 0.56 1.04 -0.75 4.36 5.29 2b5nD1 GLN 455 HB2 0.10 0.03 0.06 -0.04 2.15 2.30 2b5nD1 GLN 455 HB3 0.06 0.10 -0.02 -0.04 2.02 2.12 2b5nD1 GLN 455 HG2 0.04 -0.19 -0.08 -0.04 2.40 2.13 2b5nD1 GLN 455 HG3 0.03 -0.02 -0.11 -0.04 2.39 2.25 2b5nD1 GLN 455 HE21 0.00 0.05 -0.08 -0.04 6.97 6.91 2b5nD1 GLN 455 HE22 0.02 -0.11 -0.10 -0.04 7.69 7.46 2b5nD1 GLN 456 H 0.14 0.19 0.12 -0.55 8.47 8.38 2b5nD1 GLN 456 HA 0.15 0.15 0.39 -0.75 4.36 4.30 2b5nD1 GLN 456 HB2 0.12 0.33 0.07 -0.04 2.15 2.63 2b5nD1 GLN 456 HB3 0.20 -0.12 0.14 -0.04 2.02 2.19 2b5nD1 GLN 456 HG2 0.04 -0.04 -0.39 -0.04 2.40 1.97 2b5nD1 GLN 456 HG3 0.07 -0.01 -0.16 -0.04 2.39 2.25 2b5nD1 GLN 456 HE21 -0.06 -0.04 -0.11 -0.04 6.97 6.73 2b5nD1 GLN 456 HE22 -0.08 0.05 -0.18 -0.04 7.69 7.43 2b5nD1 THR 457 H 0.14 0.15 0.10 -0.55 8.28 8.12 2b5nD1 THR 457 HA 0.08 0.07 0.57 -0.75 4.39 4.36 2b5nD1 THR 457 HB 0.01 -0.01 -0.01 -0.04 4.32 4.27 2b5nD1 THR 457 HG23 -0.75 0.02 -0.30 -0.04 1.22 0.15 2b5nD1 PHE 458 H 0.25 0.81 0.44 -0.55 8.34 9.28 2b5nD1 PHE 458 HA 0.13 0.15 0.66 -0.75 4.62 4.81 2b5nD1 PHE 458 HB2 0.02 0.05 -0.07 -0.04 3.15 3.10 2b5nD1 PHE 458 HB3 0.09 -0.05 -0.00 -0.04 3.06 3.06 2b5nD1 PHE 458 HD2 0.06 -0.07 -0.24 -0.04 7.28 6.99 2b5nD1 PHE 458 HE2 0.07 0.09 -0.07 -0.04 7.38 7.43 2b5nD1 PHE 458 HZ 0.07 -0.02 0.02 -0.04 7.32 7.35 2b5nD1 PHE 459 H -0.32 0.22 0.11 -0.55 8.34 7.80 2b5nD1 PHE 459 HA -1.60 0.11 0.27 -0.75 4.62 2.65 2b5nD1 PHE 459 HB2 0.04 0.26 0.16 -0.04 3.15 3.57 2b5nD1 PHE 459 HB3 -0.12 -0.12 -0.27 -0.04 3.06 2.51 2b5nD1 PHE 459 HD2 0.05 -0.03 -0.24 -0.04 7.28 7.02 2b5nD1 PHE 459 HE2 0.05 -0.00 -0.15 -0.04 7.38 7.23 2b5nD1 PHE 459 HZ 0.02 0.01 -0.26 -0.04 7.32 7.05 2b5nD1 CYS 460 H -2.65 0.40 0.16 -0.55 8.50 5.86 2b5nD1 CYS 460 HA -0.53 0.18 0.46 -0.75 4.58 3.93 2b5nD1 CYS 460 HB2 -0.06 0.14 0.24 -0.04 2.97 3.25 2b5nD1 CYS 460 HB3 -0.45 -0.03 -0.08 -0.04 2.97 2.36 2b5nD1 GLY 461 H -0.14 0.35 0.29 -0.55 8.43 8.39 2b5nD1 GLY 461 HA2 -0.08 0.13 0.40 -0.51 4.01 3.95 2b5nD1 GLY 461 HA3 -0.07 0.13 0.46 -0.51 4.01 4.01 2b5nD1 ASN 462 H -0.01 0.13 0.17 -0.55 8.53 8.28 2b5nD1 ASN 462 HA 0.04 0.03 0.58 -0.75 4.76 4.65 2b5nD1 ASN 462 HB2 0.00 -0.04 0.20 -0.04 2.88 3.00 2b5nD1 ASN 462 HB3 0.02 0.15 0.06 -0.04 2.79 2.98 2b5nD1 ASN 462 HD21 0.01 0.28 0.14 -0.04 7.03 7.42 2b5nD1 ASN 462 HD22 0.03 0.09 0.05 -0.04 7.74 7.86 2b5nD1 VAL 463 H 0.04 0.66 0.51 -0.55 8.24 8.90 2b5nD1 VAL 463 HA 0.04 0.15 0.86 -0.75 4.13 4.43 2b5nD1 VAL 463 HB 0.04 -0.00 -0.36 -0.04 2.12 1.76 2b5nD1 VAL 463 HG13 0.03 -0.07 -0.18 -0.04 0.97 0.71 2b5nD1 VAL 463 HG23 0.05 0.03 -0.20 -0.04 0.95 0.79 2b5nD1 ALA 464 H -0.01 0.47 0.26 -0.55 8.40 8.57 2b5nD1 ALA 464 HA -0.09 0.02 0.36 -0.75 4.34 3.87 2b5nD1 ALA 464 HB3 -0.20 0.03 0.18 -0.04 1.41 1.38 2b5nD1 HIS 465 H -0.03 0.16 -0.01 -0.55 8.41 7.99 2b5nD1 HIS 465 HA 0.01 0.09 0.43 -0.75 4.63 4.41 2b5nD1 HIS 465 HB2 0.02 -0.04 0.10 -0.04 3.26 3.29 2b5nD1 HIS 465 HB3 0.02 0.02 0.13 -0.04 3.20 3.32 2b5nD1 HIS 465 HD2 0.02 0.00 0.04 -0.04 6.97 6.99 2b5nD1 HIS 465 HE1 -0.06 0.23 0.19 -0.04 7.75 8.06 2b5nD1 GLN 466 H 0.02 0.84 0.40 -0.55 8.47 9.18 2b5nD1 GLN 466 HA 0.04 0.11 0.38 -0.75 4.36 4.13 2b5nD1 GLN 466 HB2 0.06 0.09 -0.02 -0.04 2.15 2.24 2b5nD1 GLN 466 HB3 0.04 -0.11 0.25 -0.04 2.02 2.16 2b5nD1 GLN 466 HG2 0.03 0.07 0.10 -0.04 2.40 2.55 2b5nD1 GLN 466 HG3 0.04 -0.01 -0.01 -0.04 2.39 2.37 2b5nD1 GLN 466 HE21 0.03 -0.03 -0.00 -0.04 6.97 6.93 2b5nD1 GLN 466 HE22 0.04 0.02 -0.02 -0.04 7.69 7.68 2b5nD1 GLN 467 H 0.04 0.36 -0.24 -0.55 8.47 8.09 2b5nD1 GLN 467 HA 0.05 0.08 0.86 -0.75 4.36 4.59 2b5nD1 GLN 467 HB2 0.06 -0.13 -0.25 -0.04 2.15 1.79 2b5nD1 GLN 467 HB3 0.04 0.20 0.08 -0.04 2.02 2.30 2b5nD1 GLN 467 HG2 0.05 -0.02 -0.10 -0.04 2.40 2.29 2b5nD1 GLN 467 HG3 0.08 0.23 -0.77 -0.04 2.39 1.89 2b5nD1 GLN 467 HE21 0.09 0.15 -0.26 -0.04 6.97 6.91 2b5nD1 GLN 467 HE22 0.12 -0.09 -0.30 -0.04 7.69 7.38 2b5nD1 LEU 468 H 0.06 0.84 0.32 -0.55 8.37 9.04 2b5nD1 LEU 468 HA 0.07 0.15 0.98 -0.75 4.35 4.79 2b5nD1 LEU 468 HB2 0.17 -0.00 -0.09 -0.04 1.64 1.68 2b5nD1 LEU 468 HB3 0.26 0.01 -0.12 -0.04 1.64 1.74 2b5nD1 LEU 468 HG 0.13 -0.04 -0.17 -0.04 1.64 1.52 2b5nD1 LEU 468 HD13 0.06 0.05 -0.34 -0.04 0.93 0.66 2b5nD1 LEU 468 HD23 0.15 0.00 -0.19 -0.04 0.89 0.81 2b5nD1 ILE 469 H 0.02 0.33 0.26 -0.55 8.25 8.31 2b5nD1 ILE 469 HA -0.15 0.39 1.11 -0.75 4.18 4.78 2b5nD1 ILE 469 HB 0.02 -0.02 -0.27 -0.04 1.89 1.57 2b5nD1 ILE 469 HG12 -0.02 -0.08 -0.24 -0.04 1.49 1.12 2b5nD1 ILE 469 HG13 -0.06 0.22 -0.05 -0.04 1.21 1.28 2b5nD1 ILE 469 HG23 0.18 0.05 -0.15 -0.04 0.93 0.97 2b5nD1 ILE 469 HD13 -0.01 -0.02 -0.23 -0.04 0.88 0.58 2b5nD1 GLN 470 H -0.28 0.68 0.32 -0.55 8.47 8.63 2b5nD1 GLN 470 HA -0.36 0.24 0.98 -0.75 4.36 4.47 2b5nD1 GLN 470 HB2 -1.57 -0.02 -0.13 -0.04 2.15 0.39 2b5nD1 GLN 470 HB3 -0.51 -0.05 0.07 -0.04 2.02 1.49 2b5nD1 GLN 470 HG2 -0.21 0.06 -0.12 -0.04 2.40 2.09 2b5nD1 GLN 470 HG3 -0.14 0.02 -0.01 -0.04 2.39 2.22 2b5nD1 GLN 470 HE21 0.08 0.23 0.06 -0.04 6.97 7.30 2b5nD1 GLN 470 HE22 0.05 0.01 -0.08 -0.04 7.69 7.62 2b5nD1 ILE 471 H -0.15 0.82 0.30 -0.55 8.25 8.67 2b5nD1 ILE 471 HA -0.08 0.17 1.20 -0.75 4.18 4.72 2b5nD1 ILE 471 HB 0.05 -0.04 0.06 -0.04 1.89 1.91 2b5nD1 ILE 471 HG12 -0.03 -0.02 -0.14 -0.04 1.49 1.25 2b5nD1 ILE 471 HG13 0.07 -0.06 -0.33 -0.04 1.21 0.85 2b5nD1 ILE 471 HG23 -0.07 0.00 -0.17 -0.04 0.93 0.66 2b5nD1 ILE 471 HD13 -0.04 0.00 -0.21 -0.04 0.88 0.59 2b5nD1 THR 472 H -0.12 0.94 0.43 -0.55 8.28 8.98 2b5nD1 THR 472 HA -0.12 0.23 0.97 -0.75 4.39 4.72 2b5nD1 THR 472 HB -0.03 0.06 -0.12 -0.04 4.32 4.19 2b5nD1 THR 472 HG23 -0.07 -0.09 -0.04 -0.04 1.22 0.99 2b5nD1 SER 473 H -0.25 0.28 0.19 -0.55 8.46 8.13 2b5nD1 SER 473 HA -0.52 0.19 0.56 -0.75 4.49 3.97 2b5nD1 SER 473 HB2 -0.05 0.19 0.17 -0.04 3.95 4.21 2b5nD1 SER 473 HB3 -0.05 0.05 0.16 -0.04 3.93 4.05 2b5nD1 ALA 474 H -0.10 -0.01 -0.27 -0.55 8.40 7.47 2b5nD1 ALA 474 HA -0.06 0.18 0.70 -0.75 4.34 4.40 2b5nD1 ALA 474 HB3 -0.04 0.00 -0.00 -0.04 1.41 1.33 2b5nD1 SER 475 H -0.09 0.19 -0.21 -0.55 8.46 7.80 2b5nD1 SER 475 HA 0.04 0.06 0.31 -0.75 4.49 4.13 2b5nD1 SER 475 HB2 -0.00 0.21 0.26 -0.04 3.95 4.37 2b5nD1 SER 475 HB3 -0.07 0.35 0.26 -0.04 3.93 4.43 2b5nD1 VAL 476 H 0.17 0.57 0.35 -0.55 8.24 8.78 2b5nD1 VAL 476 HA -0.02 0.12 0.94 -0.75 4.13 4.41 2b5nD1 VAL 476 HB 0.20 -0.06 0.13 -0.04 2.12 2.35 2b5nD1 VAL 476 HG13 -0.04 0.00 -0.24 -0.04 0.97 0.65 2b5nD1 VAL 476 HG23 0.00 -0.00 -0.14 -0.04 0.95 0.77 2b5nD1 ARG 477 H -0.10 0.72 0.34 -0.55 8.46 8.87 2b5nD1 ARG 477 HA -0.03 0.24 1.24 -0.75 4.34 5.03 2b5nD1 ARG 477 HB2 -0.22 -0.03 0.14 -0.04 1.90 1.75 2b5nD1 ARG 477 HB3 -0.13 0.06 -0.05 -0.04 1.80 1.65 2b5nD1 ARG 477 HG2 -0.05 0.03 -0.12 -0.04 1.67 1.50 2b5nD1 ARG 477 HG3 -0.08 -0.06 -0.31 -0.04 1.67 1.18 2b5nD1 ARG 477 HD2 -0.08 -0.12 -0.09 -0.04 3.22 2.90 2b5nD1 ARG 477 HD3 -0.09 0.23 -0.02 -0.04 3.22 3.30 2b5nD1 LEU 478 H -0.03 0.73 0.38 -0.55 8.37 8.91 2b5nD1 LEU 478 HA -0.05 0.29 1.00 -0.75 4.35 4.83 2b5nD1 LEU 478 HB2 -0.00 -0.03 -0.11 -0.04 1.64 1.46 2b5nD1 LEU 478 HB3 0.00 -0.12 0.13 -0.04 1.64 1.62 2b5nD1 LEU 478 HG 0.02 0.01 -0.18 -0.04 1.64 1.45 2b5nD1 LEU 478 HD13 0.01 0.04 -0.13 -0.04 0.93 0.81 2b5nD1 LEU 478 HD23 0.02 0.00 -0.34 -0.04 0.89 0.53 2b5nD1 VAL 479 H -0.01 0.89 0.36 -0.55 8.24 8.93 2b5nD1 VAL 479 HA 0.02 0.29 1.13 -0.75 4.13 4.81 2b5nD1 VAL 479 HB 0.12 -0.10 -0.10 -0.04 2.12 1.99 2b5nD1 VAL 479 HG13 0.12 0.10 -0.09 -0.04 0.97 1.05 2b5nD1 VAL 479 HG23 0.01 -0.03 -0.39 -0.04 0.95 0.50 2b5nD1 SER 480 H 0.04 0.39 0.31 -0.55 8.46 8.65 2b5nD1 SER 480 HA 0.04 0.13 0.85 -0.75 4.49 4.76 2b5nD1 SER 480 HB2 0.03 -0.07 0.03 -0.04 3.95 3.90 2b5nD1 SER 480 HB3 0.03 -0.04 0.06 -0.04 3.93 3.93 2b5nD1 GLN 481 H 0.04 0.36 0.28 -0.55 8.47 8.61 2b5nD1 GLN 481 HA 0.04 0.05 0.50 -0.75 4.36 4.20 2b5nD1 GLN 481 HB2 0.04 0.00 0.19 -0.04 2.15 2.33 2b5nD1 GLN 481 HB3 0.03 -0.05 -0.02 -0.04 2.02 1.94 2b5nD1 GLN 481 HG2 0.05 0.02 -0.34 -0.04 2.40 2.08 2b5nD1 GLN 481 HG3 0.04 -0.05 -0.09 -0.04 2.39 2.25 2b5nD1 GLN 481 HE21 0.03 0.20 -0.11 -0.04 6.97 7.05 2b5nD1 GLN 481 HE22 0.03 -0.02 -0.26 -0.04 7.69 7.40 2b5nD1 GLU 482 H 0.03 0.02 0.07 -0.55 8.60 8.17 2b5nD1 GLU 482 HA 0.02 0.03 0.38 -0.75 4.29 3.97 2b5nD1 GLU 482 HB2 0.02 0.00 -0.06 -0.04 2.09 2.01 2b5nD1 GLU 482 HB3 0.02 0.03 0.06 -0.04 1.99 2.07 2b5nD1 GLU 482 HG2 0.03 -0.04 0.12 -0.04 2.34 2.41 2b5nD1 GLU 482 HG3 0.02 0.02 0.05 -0.04 2.34 2.39 2b5nD1 PRO 483 HA 0.02 -0.03 0.32 -0.51 4.44 4.24 2b5nD1 PRO 483 HB2 0.02 0.01 -0.06 -0.04 2.28 2.21 2b5nD1 PRO 483 HB3 0.02 0.03 0.06 -0.04 2.02 2.08 2b5nD1 PRO 483 HG2 0.01 0.02 0.02 -0.04 2.03 2.04 2b5nD1 PRO 483 HG3 0.01 0.03 0.10 -0.04 2.03 2.12 2b5nD1 PRO 483 HD2 0.02 0.05 0.05 -0.04 3.68 3.76 2b5nD1 PRO 483 HD3 0.02 0.09 0.19 -0.04 3.65 3.90 2b5nD1 LYS 484 H 0.03 0.00 -0.18 -0.55 8.42 7.72 2b5nD1 LYS 484 HA 0.05 0.44 0.43 -0.75 4.32 4.49 2b5nD1 LYS 484 HB2 0.03 -0.16 0.15 -0.04 1.87 1.85 2b5nD1 LYS 484 HB3 0.05 0.09 0.04 -0.04 1.79 1.92 2b5nD1 LYS 484 HG2 0.03 0.15 0.13 -0.04 1.46 1.72 2b5nD1 LYS 484 HG3 0.01 -0.15 0.09 -0.04 1.46 1.37 2b5nD1 LYS 484 HD2 0.05 -0.06 -0.00 -0.04 1.69 1.64 2b5nD1 LYS 484 HD3 0.05 0.29 0.13 -0.04 1.68 2.11 2b5nD1 LYS 484 HE2 -0.00 -0.14 0.03 -0.04 2.99 2.83 2b5nD1 LYS 484 HE3 0.02 -0.09 -0.02 -0.04 2.99 2.86 2b5nD1 ALA 485 H 0.05 0.11 0.30 -0.55 8.40 8.31 2b5nD1 ALA 485 HA 0.04 -0.05 0.49 -0.75 4.34 4.06 2b5nD1 ALA 485 HB3 0.02 0.03 -0.06 -0.04 1.41 1.36 2b5nD1 LEU 486 H 0.03 0.10 0.12 -0.55 8.37 8.07 2b5nD1 LEU 486 HA 0.01 0.10 0.54 -0.75 4.35 4.25 2b5nD1 LEU 486 HB2 0.01 0.02 0.14 -0.04 1.64 1.77 2b5nD1 LEU 486 HB3 0.01 -0.03 0.16 -0.04 1.64 1.74 2b5nD1 LEU 486 HG -0.00 0.01 -0.35 -0.04 1.64 1.26 2b5nD1 LEU 486 HD13 -0.02 0.06 0.01 -0.04 0.93 0.94 2b5nD1 LEU 486 HD23 -0.01 -0.01 -0.07 -0.04 0.89 0.77 2b5nD1 VAL 487 H 0.01 0.66 0.53 -0.55 8.24 8.89 2b5nD1 VAL 487 HA 0.01 0.18 1.02 -0.75 4.13 4.59 2b5nD1 VAL 487 HB 0.02 -0.01 0.02 -0.04 2.12 2.11 2b5nD1 VAL 487 HG13 0.01 0.02 -0.02 -0.04 0.97 0.94 2b5nD1 VAL 487 HG23 0.02 0.06 -0.09 -0.04 0.95 0.90 2b5nD1 SER 488 H 0.01 0.32 0.32 -0.55 8.46 8.56 2b5nD1 SER 488 HA 0.02 0.17 0.82 -0.75 4.49 4.75 2b5nD1 SER 488 HB2 0.02 0.52 -0.20 -0.04 3.95 4.25 2b5nD1 SER 488 HB3 0.02 -0.12 -0.13 -0.04 3.93 3.67 2b5nD1 GLU 489 H 0.03 0.29 0.21 -0.55 8.60 8.59 2b5nD1 GLU 489 HA 0.04 0.28 1.01 -0.75 4.29 4.87 2b5nD1 GLU 489 HB2 -0.01 -0.02 -0.13 -0.04 2.09 1.89 2b5nD1 GLU 489 HB3 -0.02 -0.02 0.03 -0.04 1.99 1.95 2b5nD1 GLU 489 HG2 -0.03 0.02 -0.13 -0.04 2.34 2.16 2b5nD1 GLU 489 HG3 -0.01 0.08 0.04 -0.04 2.34 2.41 2b5nD1 TRP 490 H 0.17 0.56 0.35 -0.55 7.97 8.51 2b5nD1 TRP 490 HA -0.07 0.19 0.98 -0.75 4.62 4.97 2b5nD1 TRP 490 HB2 -0.05 0.05 -0.06 -0.04 3.23 3.12 2b5nD1 TRP 490 HB3 -0.07 -0.07 0.07 -0.04 3.23 3.11 2b5nD1 TRP 490 HD1 -0.05 0.06 0.05 -0.04 7.22 7.25 2b5nD1 TRP 490 HE1 -0.07 -0.03 -0.00 -0.04 10.20 10.06 2b5nD1 TRP 490 HE3 -0.13 -0.09 -0.36 -0.04 7.59 6.97 2b5nD1 TRP 490 HZ2 -0.97 -0.02 -0.08 -0.04 7.44 6.32 2b5nD1 TRP 490 HZ3 -0.20 0.00 -0.23 -0.04 7.13 6.67 2b5nD1 TRP 490 HH2 -0.93 -0.03 -0.18 -0.04 7.19 6.01 2b5nD1 LYS 491 H -1.08 0.28 0.19 -0.55 8.42 7.26 2b5nD1 LYS 491 HA -0.56 0.14 0.81 -0.75 4.32 3.96 2b5nD1 LYS 491 HB2 -0.40 -0.01 -0.05 -0.04 1.87 1.36 2b5nD1 LYS 491 HB3 -0.35 0.05 0.05 -0.04 1.79 1.51 2b5nD1 LYS 491 HG2 -0.16 0.22 0.11 -0.04 1.46 1.59 2b5nD1 LYS 491 HG3 -0.18 -0.14 -0.52 -0.04 1.46 0.58 2b5nD1 LYS 491 HD2 -0.16 -0.03 -0.07 -0.04 1.69 1.39 2b5nD1 LYS 491 HD3 -0.13 0.06 -0.01 -0.04 1.68 1.56 2b5nD1 LYS 491 HE2 -0.08 0.02 -0.09 -0.04 2.99 2.81 2b5nD1 LYS 491 HE3 -0.09 -0.05 -0.13 -0.04 2.99 2.68 2b5nD1 GLU 492 H -0.53 0.25 0.09 -0.55 8.60 7.86 2b5nD1 GLU 492 HA -0.84 0.12 0.49 -0.75 4.29 3.30 2b5nD1 GLU 492 HB2 -0.22 0.18 0.11 -0.04 2.09 2.13 2b5nD1 GLU 492 HB3 -0.19 -0.35 0.19 -0.04 1.99 1.60 2b5nD1 GLU 492 HG2 -0.12 0.03 0.01 -0.04 2.34 2.22 2b5nD1 GLU 492 HG3 0.04 0.08 -0.07 -0.04 2.34 2.35 2b5nD1 PRO 493 HA -0.20 0.11 0.40 -0.51 4.44 4.24 2b5nD1 PRO 493 HB2 -0.04 -0.08 0.13 -0.04 2.28 2.25 2b5nD1 PRO 493 HB3 -0.06 0.06 0.08 -0.04 2.02 2.05 2b5nD1 PRO 493 HG2 0.06 0.03 0.10 -0.04 2.03 2.18 2b5nD1 PRO 493 HG3 -0.12 0.09 0.14 -0.04 2.03 2.11 2b5nD1 PRO 493 HD2 -0.11 0.04 0.19 -0.04 3.68 3.76 2b5nD1 PRO 493 HD3 -0.49 0.23 0.30 -0.04 3.65 3.65 2b5nD1 GLN 494 H -0.06 0.08 -0.12 -0.55 8.47 7.82 2b5nD1 GLN 494 HA -0.06 0.16 0.54 -0.75 4.36 4.24 2b5nD1 GLN 494 HB2 -0.02 -0.05 -0.00 -0.04 2.15 2.03 2b5nD1 GLN 494 HB3 -0.03 0.04 0.11 -0.04 2.02 2.10 2b5nD1 GLN 494 HG2 -0.03 0.05 -0.01 -0.04 2.40 2.37 2b5nD1 GLN 494 HG3 -0.02 -0.05 -0.00 -0.04 2.39 2.28 2b5nD1 GLN 494 HE21 -0.02 -0.01 -0.00 -0.04 6.97 6.91 2b5nD1 GLN 494 HE22 -0.02 0.02 0.00 -0.04 7.69 7.65 2b5nD1 ALA 495 H -0.14 0.56 -0.68 -0.55 8.40 7.59 2b5nD1 ALA 495 HA -0.14 0.09 0.28 -0.75 4.34 3.81 2b5nD1 ALA 495 HB3 -0.07 0.06 0.06 -0.04 1.41 1.42 2b5nD1 LYS 496 H -0.09 -0.01 -0.09 -0.55 8.42 7.67 2b5nD1 LYS 496 HA -0.03 0.19 0.83 -0.75 4.32 4.56 2b5nD1 LYS 496 HB2 0.01 -0.10 -0.02 -0.04 1.87 1.72 2b5nD1 LYS 496 HB3 0.01 0.07 -0.04 -0.04 1.79 1.79 2b5nD1 LYS 496 HG2 -0.01 0.06 -0.08 -0.04 1.46 1.39 2b5nD1 LYS 496 HG3 -0.02 -0.01 -0.34 -0.04 1.46 1.05 2b5nD1 LYS 496 HD2 0.04 -0.07 -0.06 -0.04 1.69 1.56 2b5nD1 LYS 496 HD3 0.03 0.02 -0.05 -0.04 1.68 1.64 2b5nD1 LYS 496 HE2 -0.00 0.04 -0.06 -0.04 2.99 2.92 2b5nD1 LYS 496 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.91 2b5nD1 ASN 497 H -0.01 0.08 0.12 -0.55 8.53 8.18 2b5nD1 ASN 497 HA -0.04 0.25 0.58 -0.75 4.76 4.80 2b5nD1 ASN 497 HB2 0.02 -0.09 0.06 -0.04 2.88 2.83 2b5nD1 ASN 497 HB3 0.00 0.10 0.05 -0.04 2.79 2.90 2b5nD1 ASN 497 HD21 0.01 -0.01 0.01 -0.04 7.03 7.01 2b5nD1 ASN 497 HD22 0.03 -0.02 0.03 -0.04 7.74 7.73 2b5nD1 ILE 498 H -0.07 0.46 0.29 -0.55 8.25 8.38 2b5nD1 ILE 498 HA 0.06 0.06 0.52 -0.75 4.18 4.06 2b5nD1 ILE 498 HB -0.26 0.03 0.08 -0.04 1.89 1.70 2b5nD1 ILE 498 HG12 0.17 -0.04 -0.11 -0.04 1.49 1.48 2b5nD1 ILE 498 HG13 0.01 0.04 -0.06 -0.04 1.21 1.17 2b5nD1 ILE 498 HG23 -0.02 -0.03 -0.20 -0.04 0.93 0.65 2b5nD1 ILE 498 HD13 0.11 0.04 -0.16 -0.04 0.88 0.83 2b5nD1 SER 499 H 0.10 0.59 0.44 -0.55 8.46 9.04 2b5nD1 SER 499 HA 0.25 0.18 0.90 -0.75 4.49 5.07 2b5nD1 SER 499 HB2 0.18 0.06 0.05 -0.04 3.95 4.19 2b5nD1 SER 499 HB3 0.11 -0.01 0.06 -0.04 3.93 4.04 2b5nD1 VAL 500 H 0.15 0.26 0.24 -0.55 8.24 8.34 2b5nD1 VAL 500 HA 0.30 0.23 0.77 -0.75 4.13 4.67 2b5nD1 VAL 500 HB 0.14 -0.13 -0.08 -0.04 2.12 2.01 2b5nD1 VAL 500 HG13 0.13 0.01 -0.10 -0.04 0.97 0.97 2b5nD1 VAL 500 HG23 0.20 0.02 -0.36 -0.04 0.95 0.77 2b5nD1 ALA 501 H 0.22 0.31 0.17 -0.55 8.40 8.56 2b5nD1 ALA 501 HA 0.05 0.18 1.11 -0.75 4.34 4.93 2b5nD1 ALA 501 HB3 0.08 0.01 -0.14 -0.04 1.41 1.32 2b5nD1 SER 502 H -0.06 0.41 0.29 -0.55 8.46 8.56 2b5nD1 SER 502 HA -0.13 0.17 0.72 -0.75 4.49 4.50 2b5nD1 SER 502 HB2 -0.06 -0.12 0.01 -0.04 3.95 3.74 2b5nD1 SER 502 HB3 -0.00 0.09 -0.28 -0.04 3.93 3.69 2b5nD1 CYS 503 H -0.30 0.25 0.21 -0.55 8.50 8.11 2b5nD1 CYS 503 HA -0.18 0.22 0.71 -0.75 4.58 4.57 2b5nD1 CYS 503 HB2 -0.48 0.00 -0.38 -0.04 2.97 2.07 2b5nD1 CYS 503 HB3 -1.20 -0.05 -0.13 -0.04 2.97 1.54 2b5nD1 ASN 504 H -0.09 0.57 0.33 -0.55 8.53 8.79 2b5nD1 ASN 504 HA -0.02 0.20 0.86 -0.75 4.76 5.05 2b5nD1 ASN 504 HB2 -0.02 -0.48 0.26 -0.04 2.88 2.60 2b5nD1 ASN 504 HB3 -0.01 0.03 0.35 -0.04 2.79 3.12 2b5nD1 ASN 504 HD21 -0.05 0.48 0.06 -0.04 7.03 7.48 2b5nD1 ASN 504 HD22 -0.03 -0.04 -0.00 -0.04 7.74 7.63 2b5nD1 SER 505 H 0.00 0.19 0.26 -0.55 8.46 8.36 2b5nD1 SER 505 HA 0.03 0.26 0.64 -0.75 4.49 4.66 2b5nD1 SER 505 HB2 -0.01 0.01 0.05 -0.04 3.95 3.96 2b5nD1 SER 505 HB3 0.02 0.07 0.12 -0.04 3.93 4.10 2b5nD1 SER 506 H -0.02 -0.03 -0.05 -0.55 8.46 7.82 2b5nD1 SER 506 HA -0.05 0.21 1.12 -0.75 4.49 5.01 2b5nD1 SER 506 HB2 -0.06 0.01 0.13 -0.04 3.95 3.99 2b5nD1 SER 506 HB3 -0.05 0.00 -0.07 -0.04 3.93 3.77 2b5nD1 GLN 507 H -0.02 -0.05 0.09 -0.55 8.47 7.94 2b5nD1 GLN 507 HA 0.02 0.33 1.17 -0.75 4.36 5.12 2b5nD1 GLN 507 HB2 0.02 -0.07 0.02 -0.04 2.15 2.08 2b5nD1 GLN 507 HB3 0.25 0.11 0.01 -0.04 2.02 2.34 2b5nD1 GLN 507 HG2 0.23 0.08 -0.09 -0.04 2.40 2.59 2b5nD1 GLN 507 HG3 0.04 -0.14 -0.34 -0.04 2.39 1.91 2b5nD1 GLN 507 HE21 -0.10 0.36 -0.06 -0.04 6.97 7.13 2b5nD1 GLN 507 HE22 0.26 -0.02 -0.12 -0.04 7.69 7.77 2b5nD1 VAL 508 H 0.07 0.77 0.33 -0.55 8.24 8.86 2b5nD1 VAL 508 HA -0.08 0.27 0.95 -0.75 4.13 4.51 2b5nD1 VAL 508 HB -0.14 -0.08 -0.04 -0.04 2.12 1.82 2b5nD1 VAL 508 HG13 -0.14 0.02 -0.14 -0.04 0.97 0.66 2b5nD1 VAL 508 HG23 -0.09 -0.01 -0.34 -0.04 0.95 0.48 2b5nD1 VAL 509 H -0.05 0.53 0.13 -0.55 8.24 8.30 2b5nD1 VAL 509 HA 0.10 0.40 0.92 -0.75 4.13 4.80 2b5nD1 VAL 509 HB 0.02 -0.10 -0.03 -0.04 2.12 1.97 2b5nD1 VAL 509 HG13 0.16 0.01 -0.25 -0.04 0.97 0.84 2b5nD1 VAL 509 HG23 0.00 -0.02 -0.25 -0.04 0.95 0.65 2b5nD1 VAL 510 H 0.00 0.46 0.25 -0.55 8.24 8.40 2b5nD1 VAL 510 HA 0.02 0.24 1.16 -0.75 4.13 4.80 2b5nD1 VAL 510 HB 0.03 0.07 0.03 -0.04 2.12 2.21 2b5nD1 VAL 510 HG13 -0.09 -0.03 -0.16 -0.04 0.97 0.65 2b5nD1 VAL 510 HG23 -0.11 -0.02 -0.14 -0.04 0.95 0.65 2b5nD1 ALA 511 H 0.09 0.87 0.39 -0.55 8.40 9.20 2b5nD1 ALA 511 HA 0.07 0.35 0.96 -0.75 4.34 4.96 2b5nD1 ALA 511 HB3 0.08 -0.01 -0.01 -0.04 1.41 1.42 2b5nD1 VAL 512 H 0.10 0.77 -0.04 -0.55 8.24 8.53 2b5nD1 VAL 512 HA 0.11 0.18 0.86 -0.75 4.13 4.52 2b5nD1 VAL 512 HB 0.24 -0.11 0.15 -0.04 2.12 2.36 2b5nD1 VAL 512 HG13 0.10 0.07 -0.13 -0.04 0.97 0.96 2b5nD1 VAL 512 HG23 0.33 0.02 -0.35 -0.04 0.95 0.91 2b5nD1 GLY 513 H 0.06 0.22 -0.02 -0.55 8.43 8.14 2b5nD1 GLY 513 HA2 -0.03 0.07 0.38 -0.51 4.01 3.92 2b5nD1 GLY 513 HA3 -0.01 0.05 0.58 -0.51 4.01 4.12 2b5nD1 ARG 514 H -0.01 0.15 0.34 -0.55 8.46 8.39 2b5nD1 ARG 514 HA -0.01 0.21 0.78 -0.75 4.34 4.57 2b5nD1 ARG 514 HB2 -0.04 -0.04 0.11 -0.04 1.90 1.90 2b5nD1 ARG 514 HB3 -0.05 -0.01 -0.02 -0.04 1.80 1.68 2b5nD1 ARG 514 HG2 -0.02 0.04 -0.59 -0.04 1.67 1.06 2b5nD1 ARG 514 HG3 -0.04 -0.09 -0.22 -0.04 1.67 1.28 2b5nD1 ARG 514 HD2 -0.04 -0.08 -0.08 -0.04 3.22 2.98 2b5nD1 ARG 514 HD3 -0.06 0.61 -0.13 -0.04 3.22 3.60 2b5nD1 ALA 515 H -0.01 0.14 0.22 -0.55 8.40 8.21 2b5nD1 ALA 515 HA -0.14 0.28 0.60 -0.75 4.34 4.32 2b5nD1 ALA 515 HB3 -0.01 0.00 0.15 -0.04 1.41 1.51 2b5nD1 LEU 516 H -0.35 0.36 0.34 -0.55 8.37 8.17 2b5nD1 LEU 516 HA -0.11 0.26 0.91 -0.75 4.35 4.66 2b5nD1 LEU 516 HB2 -0.55 -0.02 0.02 -0.04 1.64 1.04 2b5nD1 LEU 516 HB3 -0.94 0.00 -0.13 -0.04 1.64 0.53 2b5nD1 LEU 516 HG -0.21 0.08 -0.23 -0.04 1.64 1.24 2b5nD1 LEU 516 HD13 -0.42 -0.01 -0.18 -0.04 0.93 0.27 2b5nD1 LEU 516 HD23 -0.08 0.01 -0.16 -0.04 0.89 0.62 2b5nD1 TYR 517 H 0.16 0.66 0.27 -0.55 8.29 8.82 2b5nD1 TYR 517 HA 0.15 0.30 1.12 -0.75 4.56 5.38 2b5nD1 TYR 517 HB2 -0.25 -0.05 0.04 -0.04 3.06 2.75 2b5nD1 TYR 517 HB3 -0.16 0.03 0.00 -0.04 2.98 2.81 2b5nD1 TYR 517 HD2 0.24 0.08 -0.08 -0.04 7.15 7.34 2b5nD1 TYR 517 HE2 0.17 -0.00 -0.05 -0.04 6.85 6.92 2b5nD1 TYR 518 H 0.32 0.49 0.22 -0.55 8.29 8.77 2b5nD1 TYR 518 HA 0.03 0.30 1.08 -0.75 4.56 5.22 2b5nD1 TYR 518 HB2 0.19 0.01 -0.15 -0.04 3.06 3.07 2b5nD1 TYR 518 HB3 0.05 -0.06 0.04 -0.04 2.98 2.96 2b5nD1 TYR 518 HD2 -0.14 0.20 -0.04 -0.04 7.15 7.12 2b5nD1 TYR 518 HE2 -0.11 -0.06 -0.14 -0.04 6.85 6.51 2b5nD1 LEU 519 H 0.00 0.72 0.30 -0.55 8.37 8.84 2b5nD1 LEU 519 HA -0.30 0.23 1.05 -0.75 4.35 4.57 2b5nD1 LEU 519 HB2 -0.23 -0.05 -0.21 -0.04 1.64 1.10 2b5nD1 LEU 519 HB3 -0.26 0.05 -0.31 -0.04 1.64 1.07 2b5nD1 LEU 519 HG -0.47 -0.01 -0.31 -0.04 1.64 0.81 2b5nD1 LEU 519 HD13 -0.84 -0.00 -0.21 -0.04 0.93 -0.16 2b5nD1 LEU 519 HD23 -0.71 0.02 -0.33 -0.04 0.89 -0.17 2b5nD1 GLN 520 H -0.19 0.71 0.27 -0.55 8.47 8.71 2b5nD1 GLN 520 HA -0.15 0.24 1.07 -0.75 4.36 4.78 2b5nD1 GLN 520 HB2 -0.10 0.00 0.06 -0.04 2.15 2.07 2b5nD1 GLN 520 HB3 -0.30 0.02 -0.03 -0.04 2.02 1.67 2b5nD1 GLN 520 HG2 -0.10 0.05 -0.00 -0.04 2.40 2.31 2b5nD1 GLN 520 HG3 -0.51 -0.03 -0.26 -0.04 2.39 1.54 2b5nD1 GLN 520 HE21 0.03 -0.02 -0.06 -0.04 6.97 6.87 2b5nD1 GLN 520 HE22 0.07 0.00 -0.09 -0.04 7.69 7.63 2b5nD1 ILE 521 H -0.16 0.62 0.24 -0.55 8.25 8.40 2b5nD1 ILE 521 HA -0.06 0.19 0.91 -0.75 4.18 4.46 2b5nD1 ILE 521 HB -0.05 -0.00 0.25 -0.04 1.89 2.05 2b5nD1 ILE 521 HG12 -0.02 -0.00 -0.21 -0.04 1.49 1.21 2b5nD1 ILE 521 HG13 -0.06 -0.06 -0.44 -0.04 1.21 0.60 2b5nD1 ILE 521 HG23 0.05 -0.03 -0.16 -0.04 0.93 0.75 2b5nD1 ILE 521 HD13 -0.03 -0.04 -0.53 -0.04 0.88 0.25 2b5nD1 HIS 522 H 0.03 0.83 0.37 -0.55 8.41 9.09 2b5nD1 HIS 522 HA -0.04 0.17 0.89 -0.75 4.63 4.90 2b5nD1 HIS 522 HB2 -0.04 -0.03 0.00 -0.04 3.26 3.16 2b5nD1 HIS 522 HB3 -0.09 0.05 0.06 -0.04 3.20 3.18 2b5nD1 HIS 522 HD2 -0.04 -0.04 -0.13 -0.04 6.97 6.71 2b5nD1 HIS 522 HE1 0.01 -0.01 -0.04 -0.04 7.75 7.66 2b5nD1 PRO 523 HA -0.08 0.02 0.44 -0.51 4.44 4.31 2b5nD1 PRO 523 HB2 -0.09 0.02 0.15 -0.04 2.28 2.32 2b5nD1 PRO 523 HB3 -0.10 0.06 0.09 -0.04 2.02 2.03 2b5nD1 PRO 523 HG2 -0.25 0.04 0.11 -0.04 2.03 1.89 2b5nD1 PRO 523 HG3 -0.67 0.04 0.12 -0.04 2.03 1.49 2b5nD1 PRO 523 HD2 -0.10 0.10 0.21 -0.04 3.68 3.84 2b5nD1 PRO 523 HD3 -0.70 0.15 0.24 -0.04 3.65 3.30 2b5nD1 GLN 524 H 0.01 0.13 0.16 -0.55 8.47 8.23 2b5nD1 GLN 524 HA 0.02 -0.03 0.25 -0.75 4.36 3.85 2b5nD1 GLN 524 HB2 -0.00 0.18 -0.20 -0.04 2.15 2.09 2b5nD1 GLN 524 HB3 0.01 0.04 0.14 -0.04 2.02 2.16 2b5nD1 GLN 524 HG2 0.00 0.01 -0.02 -0.04 2.40 2.36 2b5nD1 GLN 524 HG3 0.01 -0.00 0.02 -0.04 2.39 2.37 2b5nD1 GLN 524 HE21 0.01 -0.01 -0.03 -0.04 6.97 6.90 2b5nD1 GLN 524 HE22 0.01 0.02 -0.03 -0.04 7.69 7.66 2b5nD1 GLU 525 H 0.03 0.57 -0.96 -0.55 8.60 7.70 2b5nD1 GLU 525 HA 0.03 0.19 1.04 -0.75 4.29 4.80 2b5nD1 GLU 525 HB2 0.02 0.11 -0.22 -0.04 2.09 1.95 2b5nD1 GLU 525 HB3 0.08 -0.11 -0.14 -0.04 1.99 1.79 2b5nD1 GLU 525 HG2 0.06 -0.08 -0.40 -0.04 2.34 1.88 2b5nD1 GLU 525 HG3 0.03 0.03 -0.07 -0.04 2.34 2.28 2b5nD1 LEU 526 H 0.05 0.22 -0.02 -0.55 8.37 8.08 2b5nD1 LEU 526 HA -0.00 0.25 0.73 -0.75 4.35 4.57 2b5nD1 LEU 526 HB2 0.06 -0.04 -0.09 -0.04 1.64 1.53 2b5nD1 LEU 526 HB3 0.09 -0.02 0.05 -0.04 1.64 1.72 2b5nD1 LEU 526 HG -0.06 -0.01 -0.20 -0.04 1.64 1.32 2b5nD1 LEU 526 HD13 -0.02 0.03 -0.22 -0.04 0.93 0.68 2b5nD1 LEU 526 HD23 0.05 -0.02 -0.32 -0.04 0.89 0.56 2b5nD1 ARG 527 H 0.07 0.40 -0.05 -0.55 8.46 8.33 2b5nD1 ARG 527 HA 0.05 0.04 0.56 -0.75 4.34 4.24 2b5nD1 ARG 527 HB2 0.16 -0.03 -0.00 -0.04 1.90 1.99 2b5nD1 ARG 527 HB3 0.14 -0.04 0.08 -0.04 1.80 1.94 2b5nD1 ARG 527 HG2 -0.00 0.05 -0.14 -0.04 1.67 1.54 2b5nD1 ARG 527 HG3 0.01 0.02 0.02 -0.04 1.67 1.68 2b5nD1 ARG 527 HD2 -0.07 0.00 -0.02 -0.04 3.22 3.10 2b5nD1 ARG 527 HD3 -0.07 -0.03 -0.04 -0.04 3.22 3.04 2b5nD1 GLN 528 H 0.07 0.14 0.26 -0.55 8.47 8.39 2b5nD1 GLN 528 HA -0.11 0.11 0.69 -0.75 4.36 4.30 2b5nD1 GLN 528 HB2 0.21 0.01 0.11 -0.04 2.15 2.43 2b5nD1 GLN 528 HB3 0.17 -0.02 0.18 -0.04 2.02 2.30 2b5nD1 GLN 528 HG2 0.18 -0.03 -0.22 -0.04 2.40 2.29 2b5nD1 GLN 528 HG3 0.17 0.05 0.12 -0.04 2.39 2.69 2b5nD1 GLN 528 HE21 0.56 -0.04 -0.02 -0.04 6.97 7.42 2b5nD1 GLN 528 HE22 0.49 0.08 -0.08 -0.04 7.69 8.14 2b5nD1 ILE 529 H -0.13 0.69 0.45 -0.55 8.25 8.71 2b5nD1 ILE 529 HA -0.01 0.16 0.82 -0.75 4.18 4.39 2b5nD1 ILE 529 HB -0.09 -0.03 0.18 -0.04 1.89 1.91 2b5nD1 ILE 529 HG12 -0.75 0.05 -0.14 -0.04 1.49 0.61 2b5nD1 ILE 529 HG13 -0.38 0.05 -0.21 -0.04 1.21 0.62 2b5nD1 ILE 529 HG23 -0.10 0.01 -0.37 -0.04 0.93 0.44 2b5nD1 ILE 529 HD13 -0.35 -0.02 -0.11 -0.04 0.88 0.36 2b5nD1 SER 530 H 0.11 0.18 0.30 -0.55 8.46 8.50 2b5nD1 SER 530 HA 0.00 0.09 0.51 -0.75 4.49 4.33 2b5nD1 SER 530 HB2 0.28 -0.13 -0.10 -0.04 3.95 3.95 2b5nD1 SER 530 HB3 0.22 -0.00 -0.03 -0.04 3.93 4.07 2b5nD1 HIS 531 H -0.10 0.38 0.24 -0.55 8.41 8.38 2b5nD1 HIS 531 HA -0.09 0.44 0.78 -0.75 4.63 5.00 2b5nD1 HIS 531 HB2 -0.30 -0.04 0.10 -0.04 3.26 2.98 2b5nD1 HIS 531 HB3 0.03 0.05 -0.01 -0.04 3.20 3.23 2b5nD1 HIS 531 HD2 0.12 0.00 -0.14 -0.04 6.97 6.90 2b5nD1 HIS 531 HE1 0.02 -0.01 -0.04 -0.04 7.75 7.68 2b5nD1 THR 532 H -0.24 0.30 0.35 -0.55 8.28 8.14 2b5nD1 THR 532 HA 0.01 0.10 0.57 -0.75 4.39 4.32 2b5nD1 THR 532 HB -0.49 -0.03 -0.13 -0.04 4.32 3.62 2b5nD1 THR 532 HG23 -0.07 0.01 -0.10 -0.04 1.22 1.03 2b5nD1 GLU 533 H -0.06 0.26 0.10 -0.55 8.60 8.35 2b5nD1 GLU 533 HA -0.10 0.10 0.68 -0.75 4.29 4.21 2b5nD1 GLU 533 HB2 -0.04 -0.05 -0.03 -0.04 2.09 1.93 2b5nD1 GLU 533 HB3 -0.05 0.02 0.11 -0.04 1.99 2.03 2b5nD1 GLU 533 HG2 -0.04 -0.00 -0.04 -0.04 2.34 2.22 2b5nD1 GLU 533 HG3 -0.05 0.12 -0.07 -0.04 2.34 2.29 2b5nD1 MET 534 H -0.09 0.40 0.01 -0.55 8.47 8.24 2b5nD1 MET 534 HA -0.08 0.10 0.55 -0.75 4.52 4.33 2b5nD1 MET 534 HB2 -0.04 0.21 0.10 -0.04 2.15 2.38 2b5nD1 MET 534 HB3 -0.05 -0.19 0.10 -0.04 2.03 1.85 2b5nD1 MET 534 HG2 -0.15 0.06 -0.11 -0.04 2.63 2.39 2b5nD1 MET 534 HG3 -0.07 0.01 -0.08 -0.04 2.56 2.38 2b5nD1 MET 534 HE3 -0.02 -0.03 -0.09 -0.04 2.10 1.92 2b5nD1 GLU 535 H -0.14 0.09 0.13 -0.55 8.60 8.14 2b5nD1 GLU 535 HA -0.21 0.13 0.44 -0.75 4.29 3.90 2b5nD1 GLU 535 HB2 -0.28 -0.04 0.14 -0.04 2.09 1.86 2b5nD1 GLU 535 HB3 -1.03 -0.04 -0.06 -0.04 1.99 0.81 2b5nD1 GLU 535 HG2 -0.20 0.03 0.06 -0.04 2.34 2.19 2b5nD1 GLU 535 HG3 -0.14 0.04 0.03 -0.04 2.34 2.23 2b5nD1 HIS 536 H -0.09 0.09 -0.13 -0.55 8.41 7.73 2b5nD1 HIS 536 HA -0.00 0.25 0.80 -0.75 4.63 4.92 2b5nD1 HIS 536 HB2 0.10 -0.01 0.02 -0.04 3.26 3.33 2b5nD1 HIS 536 HB3 0.10 -0.12 0.24 -0.04 3.20 3.37 2b5nD1 HIS 536 HD2 0.04 0.00 -0.06 -0.04 6.97 6.91 2b5nD1 HIS 536 HE1 0.02 0.08 -0.04 -0.04 7.75 7.77 2b5nD1 GLU 537 H 0.11 0.04 0.15 -0.55 8.60 8.35 2b5nD1 GLU 537 HA 0.02 0.30 0.46 -0.75 4.29 4.32 2b5nD1 GLU 537 HB2 -0.33 -0.12 0.10 -0.04 2.09 1.71 2b5nD1 GLU 537 HB3 -0.20 0.19 0.01 -0.04 1.99 1.95 2b5nD1 GLU 537 HG2 -0.16 -0.02 -0.14 -0.04 2.34 1.99 2b5nD1 GLU 537 HG3 -0.30 -0.07 0.03 -0.04 2.34 1.96 2b5nD1 VAL 538 H 0.12 0.50 0.29 -0.55 8.24 8.59 2b5nD1 VAL 538 HA 0.16 0.08 0.66 -0.75 4.13 4.28 2b5nD1 VAL 538 HB 0.12 -0.06 0.04 -0.04 2.12 2.18 2b5nD1 VAL 538 HG13 0.08 -0.03 -0.12 -0.04 0.97 0.86 2b5nD1 VAL 538 HG23 0.03 0.02 -0.04 -0.04 0.95 0.92 2b5nD1 ALA 539 H 0.17 0.69 0.37 -0.55 8.40 9.09 2b5nD1 ALA 539 HA 0.27 0.12 0.69 -0.75 4.34 4.67 2b5nD1 ALA 539 HB3 -0.16 0.03 -0.14 -0.04 1.41 1.09 2b5nD1 CYS 540 H 0.09 0.24 0.15 -0.55 8.50 8.43 2b5nD1 CYS 540 HA 0.09 0.12 0.36 -0.75 4.58 4.40 2b5nD1 CYS 540 HB2 0.06 -0.04 -0.08 -0.04 2.97 2.88 2b5nD1 CYS 540 HB3 0.05 0.45 -0.13 -0.04 2.97 3.29 2b5nD1 LEU 541 H 0.07 0.31 0.17 -0.55 8.37 8.37 2b5nD1 LEU 541 HA 0.04 0.25 0.96 -0.75 4.35 4.85 2b5nD1 LEU 541 HB2 0.05 0.01 -0.18 -0.04 1.64 1.48 2b5nD1 LEU 541 HB3 0.03 -0.01 -0.15 -0.04 1.64 1.47 2b5nD1 LEU 541 HG 0.06 -0.06 -0.48 -0.04 1.64 1.12 2b5nD1 LEU 541 HD13 0.04 0.01 -0.39 -0.04 0.93 0.56 2b5nD1 LEU 541 HD23 0.03 0.02 -0.12 -0.04 0.89 0.78 2b5nD1 ASP 542 H 0.02 0.60 0.26 -0.55 8.40 8.73 2b5nD1 ASP 542 HA 0.01 0.11 0.67 -0.75 4.63 4.66 2b5nD1 ASP 542 HB2 0.03 0.50 -0.00 -0.04 2.71 3.20 2b5nD1 ASP 542 HB3 0.02 -0.12 -0.06 -0.04 2.70 2.50 2b5nD1 ILE 543 H -0.02 0.21 0.09 -0.55 8.25 7.97 2b5nD1 ILE 543 HA -0.04 0.24 0.80 -0.75 4.18 4.42 2b5nD1 ILE 543 HB -0.08 0.05 0.07 -0.04 1.89 1.90 2b5nD1 ILE 543 HG12 -0.06 -0.07 -0.15 -0.04 1.49 1.16 2b5nD1 ILE 543 HG13 -0.06 0.05 -0.23 -0.04 1.21 0.93 2b5nD1 ILE 543 HG23 -0.05 -0.01 -0.31 -0.04 0.93 0.52 2b5nD1 ILE 543 HD13 -0.07 -0.01 -0.34 -0.04 0.88 0.42 2b5nD1 THR 544 H -0.01 0.02 -0.00 -0.55 8.28 7.73 2b5nD1 THR 544 HA -0.01 0.14 0.51 -0.75 4.39 4.28 2b5nD1 THR 544 HB -0.00 -0.03 0.16 -0.04 4.32 4.41 2b5nD1 THR 544 HG23 0.01 0.02 -0.05 -0.04 1.22 1.16 2b5nD1 PRO 545 HA -0.04 -0.02 0.50 -0.51 4.44 4.37 2b5nD1 PRO 545 HB2 -0.01 0.05 0.10 -0.04 2.28 2.38 2b5nD1 PRO 545 HB3 -0.02 -0.09 -0.15 -0.04 2.02 1.71 2b5nD1 PRO 545 HG2 -0.01 0.02 0.11 -0.04 2.03 2.11 2b5nD1 PRO 545 HG3 -0.03 0.04 0.01 -0.04 2.03 2.02 2b5nD1 PRO 545 HD2 0.00 0.08 0.28 -0.04 3.68 4.00 2b5nD1 PRO 545 HD3 -0.02 0.26 0.42 -0.04 3.65 4.27 2b5nD1 LEU 546 H -0.08 0.13 0.15 -0.55 8.37 8.02 2b5nD1 LEU 546 HA -0.03 0.26 0.88 -0.75 4.35 4.70 2b5nD1 LEU 546 HB2 -0.20 0.00 -0.00 -0.04 1.64 1.40 2b5nD1 LEU 546 HB3 -0.45 -0.04 -0.09 -0.04 1.64 1.02 2b5nD1 LEU 546 HG 0.06 -0.04 -0.22 -0.04 1.64 1.39 2b5nD1 LEU 546 HD13 -0.02 0.14 -0.61 -0.04 0.93 0.40 2b5nD1 LEU 546 HD23 -0.04 -0.01 -0.19 -0.04 0.89 0.61 2b5nD1 GLY 547 H 0.05 0.14 0.09 -0.55 8.43 8.16 2b5nD1 GLY 547 HA2 0.11 0.05 0.30 -0.51 4.01 3.96 2b5nD1 GLY 547 HA3 -0.03 0.02 0.46 -0.51 4.01 3.95 2b5nD1 ASP 548 H -0.00 0.14 0.12 -0.55 8.40 8.11 2b5nD1 ASP 548 HA 0.01 0.24 0.76 -0.75 4.63 4.89 2b5nD1 ASP 548 HB2 0.01 -0.01 0.10 -0.04 2.71 2.77 2b5nD1 ASP 548 HB3 0.01 0.03 0.16 -0.04 2.70 2.86 2b5nD1 SER 549 H -0.02 0.24 -0.56 -0.55 8.46 7.57 2b5nD1 SER 549 HA -0.02 0.09 0.47 -0.75 4.49 4.28 2b5nD1 SER 549 HB2 -0.04 0.10 0.01 -0.04 3.95 3.97 2b5nD1 SER 549 HB3 -0.03 -0.02 -0.16 -0.04 3.93 3.67 2b5nD1 ASN 550 H -0.01 0.22 0.11 -0.55 8.53 8.31 2b5nD1 ASN 550 HA -0.00 0.16 0.41 -0.75 4.76 4.58 2b5nD1 ASN 550 HB2 -0.00 -0.01 0.19 -0.04 2.88 3.02 2b5nD1 ASN 550 HB3 -0.00 0.03 0.19 -0.04 2.79 2.96 2b5nD1 ASN 550 HD21 0.00 0.01 0.04 -0.04 7.03 7.04 2b5nD1 ASN 550 HD22 0.00 -0.01 0.06 -0.04 7.74 7.75 2b5nD1 GLY 551 H -0.01 0.75 -0.42 -0.55 8.43 8.21 2b5nD1 GLY 551 HA2 -0.01 0.04 0.29 -0.51 4.01 3.83 2b5nD1 GLY 551 HA3 -0.01 0.07 0.41 -0.51 4.01 3.97 2b5nD1 LEU 552 H -0.01 -0.08 -1.11 -0.55 8.37 6.62 2b5nD1 LEU 552 HA -0.01 0.17 0.82 -0.75 4.35 4.57 2b5nD1 LEU 552 HB2 -0.01 0.13 -0.12 -0.04 1.64 1.61 2b5nD1 LEU 552 HB3 -0.01 -0.09 0.09 -0.04 1.64 1.60 2b5nD1 LEU 552 HG 0.02 0.07 -0.12 -0.04 1.64 1.57 2b5nD1 LEU 552 HD13 0.01 0.00 -0.06 -0.04 0.93 0.83 2b5nD1 LEU 552 HD23 0.02 -0.01 -0.06 -0.04 0.89 0.80 2b5nD1 SER 553 H -0.04 0.22 -0.10 -0.55 8.46 7.99 2b5nD1 SER 553 HA -0.05 0.05 0.44 -0.75 4.49 4.17 2b5nD1 SER 553 HB2 -0.05 -0.11 -0.08 -0.04 3.95 3.66 2b5nD1 SER 553 HB3 -0.06 0.13 -0.00 -0.04 3.93 3.96 2b5nD1 PRO 554 HA -0.11 0.12 0.66 -0.51 4.44 4.61 2b5nD1 PRO 554 HB2 -0.07 0.00 0.07 -0.04 2.28 2.25 2b5nD1 PRO 554 HB3 -0.06 0.05 0.10 -0.04 2.02 2.07 2b5nD1 PRO 554 HG2 -0.06 0.08 0.07 -0.04 2.03 2.08 2b5nD1 PRO 554 HG3 -0.05 0.07 0.09 -0.04 2.03 2.11 2b5nD1 PRO 554 HD2 -0.07 0.05 0.20 -0.04 3.68 3.81 2b5nD1 PRO 554 HD3 -0.06 0.08 0.28 -0.04 3.65 3.91 2b5nD1 LEU 555 H -0.09 0.06 -0.10 -0.55 8.37 7.69 2b5nD1 LEU 555 HA -0.08 0.39 1.02 -0.75 4.35 4.93 2b5nD1 LEU 555 HB2 -0.07 -0.04 -0.03 -0.04 1.64 1.46 2b5nD1 LEU 555 HB3 -0.05 -0.03 -0.08 -0.04 1.64 1.44 2b5nD1 LEU 555 HG -0.05 0.05 -0.18 -0.04 1.64 1.42 2b5nD1 LEU 555 HD13 -0.07 -0.00 -0.26 -0.04 0.93 0.56 2b5nD1 LEU 555 HD23 -0.06 -0.03 -0.13 -0.04 0.89 0.63 2b5nD1 CYS 556 H -0.04 0.28 0.17 -0.55 8.50 8.36 2b5nD1 CYS 556 HA -0.04 0.22 0.80 -0.75 4.58 4.81 2b5nD1 CYS 556 HB2 -0.08 0.05 -0.25 -0.04 2.97 2.65 2b5nD1 CYS 556 HB3 0.01 -0.04 -0.10 -0.04 2.97 2.80 2b5nD1 ALA 557 H -0.01 0.68 0.27 -0.55 8.40 8.80 2b5nD1 ALA 557 HA -0.00 0.20 0.78 -0.75 4.34 4.56 2b5nD1 ALA 557 HB3 0.01 -0.03 -0.06 -0.04 1.41 1.29 2b5nD1 ILE 558 H 0.01 0.63 0.32 -0.55 8.25 8.65 2b5nD1 ILE 558 HA 0.03 0.24 0.90 -0.75 4.18 4.60 2b5nD1 ILE 558 HB 0.03 0.01 -0.27 -0.04 1.89 1.61 2b5nD1 ILE 558 HG12 0.04 -0.05 -0.31 -0.04 1.49 1.13 2b5nD1 ILE 558 HG13 0.04 0.20 0.11 -0.04 1.21 1.52 2b5nD1 ILE 558 HG23 0.01 0.02 -0.11 -0.04 0.93 0.81 2b5nD1 ILE 558 HD13 -0.00 -0.03 -0.14 -0.04 0.88 0.67 2b5nD1 GLY 559 H 0.04 0.58 0.25 -0.55 8.43 8.76 2b5nD1 GLY 559 HA2 0.02 0.29 1.09 -0.51 4.01 4.90 2b5nD1 GLY 559 HA3 0.02 0.02 0.27 -0.51 4.01 3.82 2b5nD1 LEU 560 H 0.04 0.55 0.26 -0.55 8.37 8.67 2b5nD1 LEU 560 HA 0.18 0.27 1.18 -0.75 4.35 5.22 2b5nD1 LEU 560 HB2 0.13 -0.15 -0.03 -0.04 1.64 1.55 2b5nD1 LEU 560 HB3 0.24 -0.15 0.03 -0.04 1.64 1.71 2b5nD1 LEU 560 HG 0.07 0.05 -0.29 -0.04 1.64 1.42 2b5nD1 LEU 560 HD13 0.09 -0.04 -0.10 -0.04 0.93 0.84 2b5nD1 LEU 560 HD23 0.09 0.10 -0.38 -0.04 0.89 0.67 2b5nD1 TRP 561 H 0.40 0.30 0.17 -0.55 7.97 8.29 2b5nD1 TRP 561 HA 0.00 0.22 0.59 -0.75 4.62 4.67 2b5nD1 TRP 561 HB2 0.04 0.12 0.20 -0.04 3.23 3.54 2b5nD1 TRP 561 HB3 -0.02 -0.12 0.17 -0.04 3.23 3.22 2b5nD1 TRP 561 HD1 -0.01 -0.01 -0.10 -0.04 7.22 7.05 2b5nD1 TRP 561 HE1 0.01 0.01 0.00 -0.04 10.20 10.18 2b5nD1 TRP 561 HE3 0.04 0.02 -0.46 -0.04 7.59 7.15 2b5nD1 TRP 561 HZ2 0.03 -0.01 0.01 -0.04 7.44 7.43 2b5nD1 TRP 561 HZ3 0.05 0.20 -0.06 -0.04 7.13 7.28 2b5nD1 TRP 561 HH2 0.04 0.04 0.02 -0.04 7.19 7.25 2b5nD1 THR 562 H 0.00 0.02 0.12 -0.55 8.28 7.87 2b5nD1 THR 562 HA -0.00 0.19 0.47 -0.75 4.39 4.29 2b5nD1 THR 562 HB -1.37 -0.10 0.15 -0.04 4.32 2.95 2b5nD1 THR 562 HG23 -0.15 0.03 -0.11 -0.04 1.22 0.95 2b5nD1 ASP 563 H -0.31 0.04 -0.02 -0.55 8.40 7.56 2b5nD1 ASP 563 HA -0.04 0.14 0.34 -0.75 4.63 4.32 2b5nD1 ASP 563 HB2 0.03 0.05 -0.02 -0.04 2.71 2.74 2b5nD1 ASP 563 HB3 0.10 0.02 0.04 -0.04 2.70 2.82 2b5nD1 ILE 564 H -0.01 -0.04 -1.10 -0.55 8.25 6.55 2b5nD1 ILE 564 HA -0.02 0.25 0.19 -0.75 4.18 3.85 2b5nD1 ILE 564 HB -0.02 0.24 -0.19 -0.04 1.89 1.88 2b5nD1 ILE 564 HG12 -0.05 0.21 -0.06 -0.04 1.49 1.55 2b5nD1 ILE 564 HG13 -0.02 0.23 -0.15 -0.04 1.21 1.22 2b5nD1 ILE 564 HG23 -0.02 -0.07 0.02 -0.04 0.93 0.81 2b5nD1 ILE 564 HD13 -0.03 0.02 -0.26 -0.04 0.88 0.58 2b5nD1 SER 565 H 0.02 -0.09 -0.22 -0.55 8.46 7.62 2b5nD1 SER 565 HA -0.05 0.46 0.99 -0.75 4.49 5.14 2b5nD1 SER 565 HB2 -0.04 -0.07 -0.14 -0.04 3.95 3.67 2b5nD1 SER 565 HB3 -0.00 0.02 -0.23 -0.04 3.93 3.67 2b5nD1 ALA 566 H -0.09 0.53 0.33 -0.55 8.40 8.62 2b5nD1 ALA 566 HA -0.03 0.21 0.88 -0.75 4.34 4.65 2b5nD1 ALA 566 HB3 -0.11 -0.00 -0.01 -0.04 1.41 1.24 2b5nD1 ARG 567 H -0.02 0.77 0.30 -0.55 8.46 8.96 2b5nD1 ARG 567 HA -0.04 0.21 1.00 -0.75 4.34 4.75 2b5nD1 ARG 567 HB2 -0.02 0.11 0.08 -0.04 1.90 2.02 2b5nD1 ARG 567 HB3 -0.05 -0.14 0.06 -0.04 1.80 1.63 2b5nD1 ARG 567 HG2 -0.01 -0.05 -0.17 -0.04 1.67 1.40 2b5nD1 ARG 567 HG3 -0.00 0.03 -0.08 -0.04 1.67 1.58 2b5nD1 ARG 567 HD2 -0.00 -0.02 -0.14 -0.04 3.22 3.02 2b5nD1 ARG 567 HD3 -0.02 0.05 -0.11 -0.04 3.22 3.10 2b5nD1 ILE 568 H 0.01 0.43 0.31 -0.55 8.25 8.45 2b5nD1 ILE 568 HA -0.01 0.23 0.86 -0.75 4.18 4.50 2b5nD1 ILE 568 HB 0.02 0.04 0.08 -0.04 1.89 1.99 2b5nD1 ILE 568 HG12 -0.02 -0.03 -0.18 -0.04 1.49 1.22 2b5nD1 ILE 568 HG13 -0.04 0.04 -0.16 -0.04 1.21 1.02 2b5nD1 ILE 568 HG23 -0.02 -0.02 -0.14 -0.04 0.93 0.70 2b5nD1 ILE 568 HD13 -0.03 0.00 -0.25 -0.04 0.88 0.57 2b5nD1 LEU 569 H -0.00 0.35 0.26 -0.55 8.37 8.43 2b5nD1 LEU 569 HA 0.01 0.20 0.90 -0.75 4.35 4.71 2b5nD1 LEU 569 HB2 0.09 -0.01 -0.21 -0.04 1.64 1.47 2b5nD1 LEU 569 HB3 0.09 0.01 -0.35 -0.04 1.64 1.34 2b5nD1 LEU 569 HG 0.04 0.13 -0.32 -0.04 1.64 1.45 2b5nD1 LEU 569 HD13 0.11 0.01 -0.20 -0.04 0.93 0.81 2b5nD1 LEU 569 HD23 0.02 0.08 -0.48 -0.04 0.89 0.48 2b5nD1 LYS 570 H -0.03 0.43 0.18 -0.55 8.42 8.45 2b5nD1 LYS 570 HA -0.08 0.27 0.67 -0.75 4.32 4.42 2b5nD1 LYS 570 HB2 -0.04 0.07 0.11 -0.04 1.87 1.97 2b5nD1 LYS 570 HB3 -0.08 -0.20 0.03 -0.04 1.79 1.50 2b5nD1 LYS 570 HG2 -0.05 -0.02 0.01 -0.04 1.46 1.36 2b5nD1 LYS 570 HG3 -0.08 0.00 0.09 -0.04 1.46 1.44 2b5nD1 LYS 570 HD2 -0.06 0.09 -0.02 -0.04 1.69 1.66 2b5nD1 LYS 570 HD3 -0.04 0.00 -0.07 -0.04 1.68 1.54 2b5nD1 LYS 570 HE2 -0.04 -0.02 -0.01 -0.04 2.99 2.88 2b5nD1 LYS 570 HE3 -0.05 -0.02 0.01 -0.04 2.99 2.88 2b5nD1 LEU 571 H -0.18 0.72 0.24 -0.55 8.37 8.61 2b5nD1 LEU 571 HA -0.50 0.07 0.28 -0.75 4.35 3.45 2b5nD1 LEU 571 HB2 -0.26 -0.01 -0.00 -0.04 1.64 1.33 2b5nD1 LEU 571 HB3 -0.54 0.01 -0.16 -0.04 1.64 0.92 2b5nD1 LEU 571 HG -0.28 -0.00 -0.62 -0.04 1.64 0.70 2b5nD1 LEU 571 HD13 -0.43 0.07 -0.17 -0.04 0.93 0.36 2b5nD1 LEU 571 HD23 -0.75 -0.02 -0.19 -0.04 0.89 -0.11 2b5nD1 PRO 572 HA -0.02 0.14 0.38 -0.51 4.44 4.43 2b5nD1 PRO 572 HB2 -0.06 -0.02 -0.00 -0.04 2.28 2.16 2b5nD1 PRO 572 HB3 -0.01 0.06 0.09 -0.04 2.02 2.12 2b5nD1 PRO 572 HG2 -0.04 0.03 0.05 -0.04 2.03 2.03 2b5nD1 PRO 572 HG3 0.00 0.07 0.03 -0.04 2.03 2.08 2b5nD1 PRO 572 HD2 -0.11 0.04 0.07 -0.04 3.68 3.64 2b5nD1 PRO 572 HD3 -0.13 0.10 0.18 -0.04 3.65 3.75 2b5nD1 SER 573 H -0.20 -0.01 -0.60 -0.55 8.46 7.10 2b5nD1 SER 573 HA -0.10 0.31 1.02 -0.75 4.49 4.97 2b5nD1 SER 573 HB2 -0.02 0.01 0.04 -0.04 3.95 3.93 2b5nD1 SER 573 HB3 -0.05 0.03 -0.13 -0.04 3.93 3.73 2b5nD1 PHE 574 H -0.35 0.49 0.01 -0.55 8.34 7.94 2b5nD1 PHE 574 HA -0.06 0.06 0.18 -0.75 4.62 4.04 2b5nD1 PHE 574 HB2 -0.05 0.24 -0.12 -0.04 3.15 3.18 2b5nD1 PHE 574 HB3 -0.05 -0.10 0.08 -0.04 3.06 2.96 2b5nD1 PHE 574 HD2 -0.06 0.02 -0.28 -0.04 7.28 6.91 2b5nD1 PHE 574 HE2 -0.04 -0.07 -0.35 -0.04 7.38 6.88 2b5nD1 PHE 574 HZ 0.03 -0.04 -0.49 -0.04 7.32 6.78 2b5nD1 GLU 575 H -0.01 0.01 -0.28 -0.55 8.60 7.77 2b5nD1 GLU 575 HA 0.03 0.11 0.47 -0.75 4.29 4.14 2b5nD1 GLU 575 HB2 -0.01 0.03 -0.03 -0.04 2.09 2.04 2b5nD1 GLU 575 HB3 -0.01 -0.08 0.01 -0.04 1.99 1.87 2b5nD1 GLU 575 HG2 -0.01 -0.01 -0.07 -0.04 2.34 2.21 2b5nD1 GLU 575 HG3 -0.00 0.09 -0.21 -0.04 2.34 2.18 2b5nD1 LEU 576 H 0.01 0.13 0.14 -0.55 8.37 8.10 2b5nD1 LEU 576 HA 0.01 0.12 0.46 -0.75 4.35 4.18 2b5nD1 LEU 576 HB2 -0.01 0.02 0.10 -0.04 1.64 1.71 2b5nD1 LEU 576 HB3 -0.01 -0.02 0.16 -0.04 1.64 1.73 2b5nD1 LEU 576 HG -0.03 -0.00 -0.33 -0.04 1.64 1.23 2b5nD1 LEU 576 HD13 -0.03 0.02 -0.13 -0.04 0.93 0.76 2b5nD1 LEU 576 HD23 -0.04 -0.02 -0.08 -0.04 0.89 0.71 2b5nD1 LEU 577 H 0.01 0.50 0.44 -0.55 8.37 8.77 2b5nD1 LEU 577 HA 0.01 0.09 0.63 -0.75 4.35 4.32 2b5nD1 LEU 577 HB2 0.01 -0.01 -0.10 -0.04 1.64 1.50 2b5nD1 LEU 577 HB3 0.02 0.13 0.00 -0.04 1.64 1.74 2b5nD1 LEU 577 HG -0.01 -0.03 -0.12 -0.04 1.64 1.44 2b5nD1 LEU 577 HD13 -0.03 -0.04 -0.38 -0.04 0.93 0.44 2b5nD1 LEU 577 HD23 -0.01 0.08 -0.04 -0.04 0.89 0.89 2b5nD1 HIS 578 H 0.03 0.30 0.20 -0.55 8.41 8.39 2b5nD1 HIS 578 HA -0.04 0.06 0.46 -0.75 4.63 4.37 2b5nD1 HIS 578 HB2 -0.04 0.24 -0.14 -0.04 3.26 3.29 2b5nD1 HIS 578 HB3 -0.07 -0.07 0.06 -0.04 3.20 3.08 2b5nD1 HIS 578 HD2 -0.17 -0.04 -0.21 -0.04 6.97 6.50 2b5nD1 HIS 578 HE1 -0.01 -0.01 0.11 -0.04 7.75 7.80 2b5nD1 LYS 579 H -0.81 0.25 0.21 -0.55 8.42 7.52 2b5nD1 LYS 579 HA -0.15 0.20 0.94 -0.75 4.32 4.55 2b5nD1 LYS 579 HB2 -0.12 0.01 -0.15 -0.04 1.87 1.57 2b5nD1 LYS 579 HB3 -0.20 0.01 0.02 -0.04 1.79 1.58 2b5nD1 LYS 579 HG2 -0.10 -0.01 -0.24 -0.04 1.46 1.06 2b5nD1 LYS 579 HG3 -0.08 -0.05 -0.07 -0.04 1.46 1.22 2b5nD1 LYS 579 HD2 -0.02 -0.03 -0.11 -0.04 1.69 1.49 2b5nD1 LYS 579 HD3 -0.05 0.01 -0.09 -0.04 1.68 1.51 2b5nD1 LYS 579 HE2 -0.04 0.00 -0.06 -0.04 2.99 2.86 2b5nD1 LYS 579 HE3 -0.08 0.01 -0.07 -0.04 2.99 2.82 2b5nD1 GLU 580 H -0.13 0.17 0.10 -0.55 8.60 8.19 2b5nD1 GLU 580 HA -0.10 0.12 0.74 -0.75 4.29 4.30 2b5nD1 GLU 580 HB2 -0.24 0.10 0.13 -0.04 2.09 2.03 2b5nD1 GLU 580 HB3 -0.11 0.02 -0.08 -0.04 1.99 1.78 2b5nD1 GLU 580 HG2 -0.01 0.09 -0.47 -0.04 2.34 1.91 2b5nD1 GLU 580 HG3 -0.45 -0.05 -0.14 -0.04 2.34 1.66 2b5nD1 MET 581 H -0.06 0.18 0.04 -0.55 8.47 8.09 2b5nD1 MET 581 HA -0.05 0.15 0.49 -0.75 4.52 4.36 2b5nD1 MET 581 HB2 -0.03 0.00 0.19 -0.04 2.15 2.27 2b5nD1 MET 581 HB3 -0.03 0.15 0.04 -0.04 2.03 2.15 2b5nD1 MET 581 HG2 -0.04 -0.07 0.03 -0.04 2.63 2.51 2b5nD1 MET 581 HG3 -0.02 0.01 0.01 -0.04 2.56 2.52 2b5nD1 MET 581 HE3 0.01 0.02 -0.01 -0.04 2.10 2.07 2b5nD1 LEU 582 H -0.12 0.47 0.30 -0.55 8.37 8.48 2b5nD1 LEU 582 HA -0.39 -0.03 0.32 -0.75 4.35 3.48 2b5nD1 LEU 582 HB2 -0.15 0.02 0.19 -0.04 1.64 1.66 2b5nD1 LEU 582 HB3 -0.77 -0.07 -0.03 -0.04 1.64 0.73 2b5nD1 LEU 582 HG -0.15 0.13 0.08 -0.04 1.64 1.66 2b5nD1 LEU 582 HD13 -0.01 -0.01 -0.15 -0.04 0.93 0.72 2b5nD1 LEU 582 HD23 -0.34 -0.03 -0.13 -0.04 0.89 0.35 2b5nD1 GLY 583 H -0.04 0.17 0.04 -0.55 8.43 8.05 2b5nD1 GLY 583 HA2 0.04 0.22 0.79 -0.51 4.01 4.55 2b5nD1 GLY 583 HA3 0.09 -0.07 0.32 -0.51 4.01 3.85 2b5nD1 GLY 584 H 0.03 0.19 0.13 -0.55 8.43 8.24 2b5nD1 GLY 584 HA2 0.00 0.23 0.89 -0.51 4.01 4.62 2b5nD1 GLY 584 HA3 0.01 0.03 0.28 -0.51 4.01 3.82 2b5nD1 GLU 585 H -0.00 0.27 0.05 -0.55 8.60 8.37 2b5nD1 GLU 585 HA 0.00 0.05 0.36 -0.75 4.29 3.94 2b5nD1 GLU 585 HB2 0.01 0.29 0.31 -0.04 2.09 2.65 2b5nD1 GLU 585 HB3 0.01 -0.03 0.08 -0.04 1.99 2.01 2b5nD1 GLU 585 HG2 0.01 -0.00 -0.02 -0.04 2.34 2.29 2b5nD1 GLU 585 HG3 0.01 -0.11 -0.36 -0.04 2.34 1.84 2b5nD1 ILE 586 H -0.00 0.14 -0.45 -0.55 8.25 7.38 2b5nD1 ILE 586 HA -0.05 0.15 0.80 -0.75 4.18 4.33 2b5nD1 ILE 586 HB 0.01 -0.03 0.03 -0.04 1.89 1.85 2b5nD1 ILE 586 HG12 0.00 -0.01 -0.02 -0.04 1.49 1.42 2b5nD1 ILE 586 HG13 -0.01 0.05 -0.09 -0.04 1.21 1.12 2b5nD1 ILE 586 HG23 -0.03 -0.02 -0.01 -0.04 0.93 0.82 2b5nD1 ILE 586 HD13 0.02 -0.01 -0.03 -0.04 0.88 0.82 2b5nD1 ILE 587 H -0.16 0.13 0.17 -0.55 8.25 7.84 2b5nD1 ILE 587 HA -0.25 0.18 0.51 -0.75 4.18 3.87 2b5nD1 ILE 587 HB -0.43 -0.07 0.14 -0.04 1.89 1.49 2b5nD1 ILE 587 HG12 -1.58 -0.04 0.04 -0.04 1.49 -0.13 2b5nD1 ILE 587 HG13 -0.64 0.10 0.04 -0.04 1.21 0.67 2b5nD1 ILE 587 HG23 -0.93 0.12 -0.05 -0.04 0.93 0.04 2b5nD1 ILE 587 HD13 -0.15 -0.02 0.06 -0.04 0.88 0.73 2b5nD1 PRO 588 HA -0.02 0.07 0.50 -0.51 4.44 4.48 2b5nD1 PRO 588 HB2 -0.03 -0.04 -0.18 -0.04 2.28 1.99 2b5nD1 PRO 588 HB3 0.01 0.01 -0.05 -0.04 2.02 1.96 2b5nD1 PRO 588 HG2 -0.03 -0.03 0.01 -0.04 2.03 1.94 2b5nD1 PRO 588 HG3 -0.03 0.02 -0.04 -0.04 2.03 1.94 2b5nD1 PRO 588 HD2 -0.21 0.05 0.08 -0.04 3.68 3.56 2b5nD1 PRO 588 HD3 -0.15 0.16 0.28 -0.04 3.65 3.91 2b5nD1 ARG 589 H -0.00 0.62 0.38 -0.55 8.46 8.90 2b5nD1 ARG 589 HA -0.05 0.28 0.95 -0.75 4.34 4.76 2b5nD1 ARG 589 HB2 -0.02 0.04 -0.08 -0.04 1.90 1.80 2b5nD1 ARG 589 HB3 -0.01 0.02 -0.01 -0.04 1.80 1.76 2b5nD1 ARG 589 HG2 -0.12 0.13 -0.16 -0.04 1.67 1.49 2b5nD1 ARG 589 HG3 -0.08 -0.08 -0.33 -0.04 1.67 1.14 2b5nD1 ARG 589 HD2 -0.06 -0.06 0.02 -0.04 3.22 3.08 2b5nD1 ARG 589 HD3 -0.03 -0.03 -0.01 -0.04 3.22 3.10 2b5nD1 SER 590 H 0.03 0.24 0.35 -0.55 8.46 8.53 2b5nD1 SER 590 HA 0.05 0.21 0.90 -0.75 4.49 4.90 2b5nD1 SER 590 HB2 0.04 0.19 0.08 -0.04 3.95 4.21 2b5nD1 SER 590 HB3 0.04 -0.01 0.09 -0.04 3.93 4.02 2b5nD1 ILE 591 H 0.06 0.38 0.19 -0.55 8.25 8.32 2b5nD1 ILE 591 HA 0.09 0.23 0.65 -0.75 4.18 4.39 2b5nD1 ILE 591 HB 0.06 0.03 -0.25 -0.04 1.89 1.69 2b5nD1 ILE 591 HG12 0.06 -0.08 -0.27 -0.04 1.49 1.15 2b5nD1 ILE 591 HG13 0.09 0.33 0.06 -0.04 1.21 1.65 2b5nD1 ILE 591 HG23 0.05 -0.02 -0.43 -0.04 0.93 0.49 2b5nD1 ILE 591 HD13 0.03 -0.04 -0.33 -0.04 0.88 0.51 2b5nD1 LEU 592 H 0.08 0.57 0.26 -0.55 8.37 8.74 2b5nD1 LEU 592 HA 0.04 0.02 0.43 -0.75 4.35 4.09 2b5nD1 LEU 592 HB2 0.03 -0.01 0.14 -0.04 1.64 1.76 2b5nD1 LEU 592 HB3 0.05 0.14 -0.29 -0.04 1.64 1.50 2b5nD1 LEU 592 HG 0.03 -0.03 -0.50 -0.04 1.64 1.09 2b5nD1 LEU 592 HD13 0.02 0.02 -0.19 -0.04 0.93 0.74 2b5nD1 LEU 592 HD23 0.05 -0.00 -0.23 -0.04 0.89 0.67 2b5nD1 MET 593 H 0.02 0.09 0.15 -0.55 8.47 8.19 2b5nD1 MET 593 HA 0.06 0.34 0.90 -0.75 4.52 5.06 2b5nD1 MET 593 HB2 -0.01 0.01 0.09 -0.04 2.15 2.20 2b5nD1 MET 593 HB3 0.00 0.01 -0.03 -0.04 2.03 1.97 2b5nD1 MET 593 HG2 0.02 0.04 -0.12 -0.04 2.63 2.52 2b5nD1 MET 593 HG3 0.01 -0.09 -0.12 -0.04 2.56 2.32 2b5nD1 MET 593 HE3 -0.03 -0.02 -0.23 -0.04 2.10 1.78 2b5nD1 THR 594 H 0.05 0.66 0.34 -0.55 8.28 8.78 2b5nD1 THR 594 HA -0.06 0.14 0.64 -0.75 4.39 4.36 2b5nD1 THR 594 HB -0.12 0.05 -0.44 -0.04 4.32 3.78 2b5nD1 THR 594 HG23 -0.44 0.00 -0.30 -0.04 1.22 0.44 2b5nD1 THR 595 H -0.13 0.23 0.11 -0.55 8.28 7.93 2b5nD1 THR 595 HA 0.09 0.41 1.12 -0.75 4.39 5.25 2b5nD1 THR 595 HB 0.06 0.03 0.10 -0.04 4.32 4.47 2b5nD1 THR 595 HG23 0.03 -0.02 -0.30 -0.04 1.22 0.89 2b5nD1 PHE 596 H 0.29 0.76 0.18 -0.55 8.34 9.01 2b5nD1 PHE 596 HA 0.05 0.15 0.90 -0.75 4.62 4.97 2b5nD1 PHE 596 HB2 0.04 0.05 0.04 -0.04 3.15 3.24 2b5nD1 PHE 596 HB3 -0.03 -0.03 -0.11 -0.04 3.06 2.85 2b5nD1 PHE 596 HD2 -0.48 0.05 -0.06 -0.04 7.28 6.75 2b5nD1 PHE 596 HE2 -0.20 0.04 -0.14 -0.04 7.38 7.04 2b5nD1 PHE 596 HZ -0.14 -0.01 -0.21 -0.04 7.32 6.92 2b5nD1 GLU 597 H 0.18 0.17 0.09 -0.55 8.60 8.49 2b5nD1 GLU 597 HA 0.10 0.04 0.33 -0.75 4.29 4.01 2b5nD1 GLU 597 HB2 0.08 0.00 -0.18 -0.04 2.09 1.95 2b5nD1 GLU 597 HB3 0.21 0.15 -0.06 -0.04 1.99 2.24 2b5nD1 GLU 597 HG2 -0.15 0.10 -0.04 -0.04 2.34 2.20 2b5nD1 GLU 597 HG3 0.22 -0.01 0.06 -0.04 2.34 2.58 2b5nD1 SER 598 H 0.07 0.06 -0.12 -0.55 8.46 7.93 2b5nD1 SER 598 HA -0.03 -0.04 0.21 -0.75 4.49 3.89 2b5nD1 SER 598 HB2 -0.01 -0.03 0.16 -0.04 3.95 4.03 2b5nD1 SER 598 HB3 0.04 -0.04 -0.07 -0.04 3.93 3.82 2b5nD1 SER 599 H 0.06 0.18 -0.74 -0.55 8.46 7.40 2b5nD1 SER 599 HA -0.28 0.13 0.92 -0.75 4.49 4.51 2b5nD1 SER 599 HB2 0.26 0.22 0.09 -0.04 3.95 4.48 2b5nD1 SER 599 HB3 -0.24 -0.03 -0.02 -0.04 3.93 3.60 2b5nD1 HIS 600 H -0.33 0.18 0.19 -0.55 8.41 7.90 2b5nD1 HIS 600 HA 0.04 0.25 0.92 -0.75 4.63 5.08 2b5nD1 HIS 600 HB2 -0.06 0.22 0.16 -0.04 3.26 3.54 2b5nD1 HIS 600 HB3 -0.02 0.01 -0.02 -0.04 3.20 3.13 2b5nD1 HIS 600 HD2 -0.03 -0.02 0.07 -0.04 6.97 6.95 2b5nD1 HIS 600 HE1 0.01 -0.06 -0.08 -0.04 7.75 7.58 2b5nD1 TYR 601 H 0.24 0.84 0.46 -0.55 8.29 9.27 2b5nD1 TYR 601 HA 0.14 0.23 1.06 -0.75 4.56 5.24 2b5nD1 TYR 601 HB2 0.04 -0.07 -0.07 -0.04 3.06 2.92 2b5nD1 TYR 601 HB3 0.19 0.05 -0.02 -0.04 2.98 3.16 2b5nD1 TYR 601 HD2 0.17 0.07 -0.19 -0.04 7.15 7.16 2b5nD1 TYR 601 HE2 0.21 0.07 -0.08 -0.04 6.85 7.01 2b5nD1 LEU 602 H 0.35 0.62 0.18 -0.55 8.37 8.97 2b5nD1 LEU 602 HA 0.14 0.21 0.86 -0.75 4.35 4.81 2b5nD1 LEU 602 HB2 0.08 -0.04 -0.24 -0.04 1.64 1.40 2b5nD1 LEU 602 HB3 0.17 -0.03 -0.03 -0.04 1.64 1.71 2b5nD1 LEU 602 HG -0.01 -0.03 -0.25 -0.04 1.64 1.31 2b5nD1 LEU 602 HD13 0.08 0.01 -0.54 -0.04 0.93 0.44 2b5nD1 LEU 602 HD23 0.06 0.03 -0.23 -0.04 0.89 0.70 2b5nD1 LEU 603 H 0.16 0.65 0.24 -0.55 8.37 8.87 2b5nD1 LEU 603 HA 0.32 0.34 1.03 -0.75 4.35 5.29 2b5nD1 LEU 603 HB2 0.12 -0.06 0.01 -0.04 1.64 1.67 2b5nD1 LEU 603 HB3 0.16 0.04 -0.06 -0.04 1.64 1.74 2b5nD1 LEU 603 HG 0.17 -0.09 -0.29 -0.04 1.64 1.39 2b5nD1 LEU 603 HD13 0.08 -0.00 -0.20 -0.04 0.93 0.77 2b5nD1 LEU 603 HD23 0.15 0.02 -0.14 -0.04 0.89 0.88 2b5nD1 CYS 604 H 0.30 0.67 0.28 -0.55 8.50 9.20 2b5nD1 CYS 604 HA 0.14 0.23 0.96 -0.75 4.58 5.16 2b5nD1 CYS 604 HB2 0.17 -0.02 -0.25 -0.04 2.97 2.83 2b5nD1 CYS 604 HB3 0.33 -0.04 0.03 -0.04 2.97 3.24 2b5nD1 ALA 605 H 0.10 0.69 0.32 -0.55 8.40 8.96 2b5nD1 ALA 605 HA 0.10 0.25 1.17 -0.75 4.34 5.10 2b5nD1 ALA 605 HB3 0.04 0.00 0.02 -0.04 1.41 1.43 2b5nD1 LEU 606 H 0.05 0.62 0.34 -0.55 8.37 8.83 2b5nD1 LEU 606 HA 0.01 0.19 0.80 -0.75 4.35 4.59 2b5nD1 LEU 606 HB2 0.03 -0.14 0.04 -0.04 1.64 1.54 2b5nD1 LEU 606 HB3 0.02 -0.01 -0.04 -0.04 1.64 1.58 2b5nD1 LEU 606 HG 0.24 0.04 -0.11 -0.04 1.64 1.77 2b5nD1 LEU 606 HD13 0.24 -0.01 -0.11 -0.04 0.93 1.02 2b5nD1 LEU 606 HD23 0.09 0.05 -0.29 -0.04 0.89 0.70 2b5nD1 GLY 607 H -0.05 0.54 0.14 -0.55 8.43 8.51 2b5nD1 GLY 607 HA2 -0.04 0.08 0.42 -0.51 4.01 3.96 2b5nD1 GLY 607 HA3 -0.06 0.06 0.35 -0.51 4.01 3.85 2b5nD1 ASP 608 H -0.02 -0.02 -0.44 -0.55 8.40 7.37 2b5nD1 ASP 608 HA -0.02 0.30 0.64 -0.75 4.63 4.79 2b5nD1 ASP 608 HB2 -0.02 0.05 0.11 -0.04 2.71 2.81 2b5nD1 ASP 608 HB3 -0.02 -0.04 -0.00 -0.04 2.70 2.59 2b5nD1 GLY 609 H -0.03 0.25 -0.51 -0.55 8.43 7.60 2b5nD1 GLY 609 HA2 -0.04 0.14 0.13 -0.51 4.01 3.73 2b5nD1 GLY 609 HA3 -0.04 0.21 0.11 -0.51 4.01 3.77 2b5nD1 ALA 610 H -0.04 -0.04 -0.18 -0.55 8.40 7.60 2b5nD1 ALA 610 HA -0.12 0.17 0.92 -0.75 4.34 4.56 2b5nD1 ALA 610 HB3 -0.13 -0.01 -0.08 -0.04 1.41 1.15 2b5nD1 LEU 611 H -0.18 1.26 0.44 -0.55 8.37 9.35 2b5nD1 LEU 611 HA 0.02 0.19 1.19 -0.75 4.35 4.99 2b5nD1 LEU 611 HB2 0.02 0.00 -0.17 -0.04 1.64 1.44 2b5nD1 LEU 611 HB3 -0.01 0.00 0.03 -0.04 1.64 1.61 2b5nD1 LEU 611 HG 0.19 0.02 -0.44 -0.04 1.64 1.37 2b5nD1 LEU 611 HD13 0.14 0.03 -0.22 -0.04 0.93 0.83 2b5nD1 LEU 611 HD23 0.18 -0.01 -0.21 -0.04 0.89 0.80 2b5nD1 PHE 612 H 0.24 0.77 0.37 -0.55 8.34 9.16 2b5nD1 PHE 612 HA -0.02 0.29 1.07 -0.75 4.62 5.19 2b5nD1 PHE 612 HB2 0.20 0.08 0.18 -0.04 3.15 3.56 2b5nD1 PHE 612 HB3 0.16 -0.03 -0.04 -0.04 3.06 3.12 2b5nD1 PHE 612 HD2 -0.07 0.04 -0.12 -0.04 7.28 7.08 2b5nD1 PHE 612 HE2 -0.02 -0.02 -0.17 -0.04 7.38 7.14 2b5nD1 PHE 612 HZ -0.00 0.04 -0.19 -0.04 7.32 7.13 2b5nD1 TYR 613 H -0.12 0.64 0.38 -0.55 8.29 8.64 2b5nD1 TYR 613 HA 0.27 0.28 0.90 -0.75 4.56 5.26 2b5nD1 TYR 613 HB2 0.23 -0.01 -0.01 -0.04 3.06 3.22 2b5nD1 TYR 613 HB3 0.18 -0.01 -0.18 -0.04 2.98 2.92 2b5nD1 TYR 613 HD2 0.17 0.01 -0.24 -0.04 7.15 7.06 2b5nD1 TYR 613 HE2 0.07 -0.02 -0.13 -0.04 6.85 6.73 2b5nD1 PHE 614 H 0.59 0.55 0.28 -0.55 8.34 9.20 2b5nD1 PHE 614 HA 0.10 0.30 0.84 -0.75 4.62 5.11 2b5nD1 PHE 614 HB2 0.09 -0.04 -0.04 -0.04 3.15 3.12 2b5nD1 PHE 614 HB3 0.03 -0.06 0.06 -0.04 3.06 3.05 2b5nD1 PHE 614 HD2 0.10 0.08 -0.21 -0.04 7.28 7.20 2b5nD1 PHE 614 HE2 0.05 0.01 -0.17 -0.04 7.38 7.23 2b5nD1 PHE 614 HZ -0.22 0.02 -0.14 -0.04 7.32 6.95 2b5nD1 GLY 615 H 0.16 0.56 0.33 -0.55 8.43 8.93 2b5nD1 GLY 615 HA2 -0.17 0.18 0.77 -0.51 4.01 4.28 2b5nD1 GLY 615 HA3 -0.05 0.01 0.37 -0.51 4.01 3.83 2b5nD1 LEU 616 H -0.08 0.75 0.28 -0.55 8.37 8.77 2b5nD1 LEU 616 HA -0.02 0.29 0.85 -0.75 4.35 4.71 2b5nD1 LEU 616 HB2 0.04 0.03 -0.45 -0.04 1.64 1.22 2b5nD1 LEU 616 HB3 0.05 -0.03 -0.43 -0.04 1.64 1.19 2b5nD1 LEU 616 HG -0.02 -0.12 -0.70 -0.04 1.64 0.76 2b5nD1 LEU 616 HD13 -0.04 -0.01 -0.32 -0.04 0.93 0.52 2b5nD1 LEU 616 HD23 -0.01 -0.00 -0.28 -0.04 0.89 0.56 2b5nD1 ASN 617 H -0.04 0.41 0.03 -0.55 8.53 8.38 2b5nD1 ASN 617 HA 0.02 0.17 0.81 -0.75 4.76 5.00 2b5nD1 ASN 617 HB2 -0.03 0.17 0.07 -0.04 2.88 3.05 2b5nD1 ASN 617 HB3 -0.04 -0.16 0.27 -0.04 2.79 2.81 2b5nD1 ASN 617 HD21 -0.00 0.05 0.01 -0.04 7.03 7.05 2b5nD1 ASN 617 HD22 -0.00 0.12 0.06 -0.04 7.74 7.87 2b5nD1 ILE 618 H 0.00 0.27 0.04 -0.55 8.25 8.02 2b5nD1 ILE 618 HA -0.07 0.13 0.33 -0.75 4.18 3.81 2b5nD1 ILE 618 HB -0.15 0.05 0.07 -0.04 1.89 1.82 2b5nD1 ILE 618 HG12 -0.07 0.05 -0.22 -0.04 1.49 1.21 2b5nD1 ILE 618 HG13 -0.22 0.00 -0.09 -0.04 1.21 0.87 2b5nD1 ILE 618 HG23 -0.36 0.02 -0.12 -0.04 0.93 0.42 2b5nD1 ILE 618 HD13 0.10 -0.03 0.06 -0.04 0.88 0.97 2b5nD1 GLU 619 H -0.02 -0.07 -0.51 -0.55 8.60 7.45 2b5nD1 GLU 619 HA -0.03 0.26 0.83 -0.75 4.29 4.59 2b5nD1 GLU 619 HB2 -0.01 -0.08 0.02 -0.04 2.09 1.97 2b5nD1 GLU 619 HB3 -0.01 0.07 -0.07 -0.04 1.99 1.93 2b5nD1 GLU 619 HG2 -0.01 0.02 -0.02 -0.04 2.34 2.29 2b5nD1 GLU 619 HG3 -0.02 0.06 0.02 -0.04 2.34 2.36 2b5nD1 THR 620 H -0.03 -0.09 -0.01 -0.55 8.28 7.61 2b5nD1 THR 620 HA -0.02 0.29 0.91 -0.75 4.39 4.82 2b5nD1 THR 620 HB -0.01 0.10 0.07 -0.04 4.32 4.43 2b5nD1 THR 620 HG23 -0.01 -0.00 -0.12 -0.04 1.22 1.04 2b5nD1 GLY 621 H -0.04 0.40 0.16 -0.55 8.43 8.41 2b5nD1 GLY 621 HA2 -0.04 0.01 0.18 -0.51 4.01 3.65 2b5nD1 GLY 621 HA3 -0.02 0.09 0.35 -0.51 4.01 3.92 2b5nD1 LEU 622 H -0.07 -0.06 -0.09 -0.55 8.37 7.60 2b5nD1 LEU 622 HA -0.36 0.18 0.63 -0.75 4.35 4.06 2b5nD1 LEU 622 HB2 -0.06 0.02 -0.03 -0.04 1.64 1.53 2b5nD1 LEU 622 HB3 -0.08 -0.11 0.06 -0.04 1.64 1.47 2b5nD1 LEU 622 HG -0.03 0.00 -0.02 -0.04 1.64 1.55 2b5nD1 LEU 622 HD13 -0.05 -0.02 -0.19 -0.04 0.93 0.63 2b5nD1 LEU 622 HD23 -0.19 0.05 0.04 -0.04 0.89 0.76 2b5nD1 LEU 623 H -1.06 0.19 0.17 -0.55 8.37 7.12 2b5nD1 LEU 623 HA -0.08 0.43 0.81 -0.75 4.35 4.75 2b5nD1 LEU 623 HB2 -0.29 -0.02 0.01 -0.04 1.64 1.31 2b5nD1 LEU 623 HB3 -0.10 -0.01 -0.02 -0.04 1.64 1.46 2b5nD1 LEU 623 HG -0.27 0.05 -0.10 -0.04 1.64 1.28 2b5nD1 LEU 623 HD13 -0.44 -0.00 -0.20 -0.04 0.93 0.24 2b5nD1 LEU 623 HD23 -0.08 -0.01 -0.30 -0.04 0.89 0.45 2b5nD1 SER 624 H 0.10 0.36 0.28 -0.55 8.46 8.65 2b5nD1 SER 624 HA 0.09 0.14 0.73 -0.75 4.49 4.70 2b5nD1 SER 624 HB2 0.02 -0.03 0.08 -0.04 3.95 3.97 2b5nD1 SER 624 HB3 -0.01 0.07 -0.25 -0.04 3.93 3.70 2b5nD1 ASP 625 H 0.04 0.14 0.16 -0.55 8.40 8.19 2b5nD1 ASP 625 HA -0.02 0.05 0.36 -0.75 4.63 4.27 2b5nD1 ASP 625 HB2 0.02 0.12 -0.05 -0.04 2.71 2.76 2b5nD1 ASP 625 HB3 -0.02 0.05 0.21 -0.04 2.70 2.90 2b5nD1 ARG 626 H -0.01 -0.02 -0.04 -0.55 8.46 7.84 2b5nD1 ARG 626 HA -0.76 0.10 0.32 -0.75 4.34 3.23 2b5nD1 ARG 626 HB2 -0.03 -0.01 0.01 -0.04 1.90 1.83 2b5nD1 ARG 626 HB3 -0.03 -0.05 0.09 -0.04 1.80 1.77 2b5nD1 ARG 626 HG2 -0.02 -0.03 -0.29 -0.04 1.67 1.30 2b5nD1 ARG 626 HG3 -0.15 0.03 -0.22 -0.04 1.67 1.28 2b5nD1 ARG 626 HD2 0.08 0.03 -0.10 -0.04 3.22 3.19 2b5nD1 ARG 626 HD3 0.01 -0.03 -0.09 -0.04 3.22 3.07 2b5nD1 LYS 627 H -0.57 0.34 0.36 -0.55 8.42 7.99 2b5nD1 LYS 627 HA -0.28 0.10 0.86 -0.75 4.32 4.24 2b5nD1 LYS 627 HB2 -1.16 0.20 0.18 -0.04 1.87 1.04 2b5nD1 LYS 627 HB3 -1.25 -0.06 -0.01 -0.04 1.79 0.42 2b5nD1 LYS 627 HG2 -0.33 -0.05 -0.01 -0.04 1.46 1.03 2b5nD1 LYS 627 HG3 -0.25 -0.05 0.07 -0.04 1.46 1.20 2b5nD1 LYS 627 HD2 -0.20 0.22 -0.19 -0.04 1.69 1.48 2b5nD1 LYS 627 HD3 -0.24 0.30 -0.13 -0.04 1.68 1.57 2b5nD1 LYS 627 HE2 -0.04 -0.04 -0.01 -0.04 2.99 2.86 2b5nD1 LYS 627 HE3 -0.07 -0.04 0.00 -0.04 2.99 2.84 2b5nD1 LYS 628 H -0.20 0.20 0.14 -0.55 8.42 8.00 2b5nD1 LYS 628 HA -0.43 0.32 1.22 -0.75 4.32 4.67 2b5nD1 LYS 628 HB2 -0.34 -0.02 -0.11 -0.04 1.87 1.36 2b5nD1 LYS 628 HB3 -0.23 -0.02 0.08 -0.04 1.79 1.57 2b5nD1 LYS 628 HG2 -0.46 0.02 -0.38 -0.04 1.46 0.59 2b5nD1 LYS 628 HG3 -1.45 0.00 -0.18 -0.04 1.46 -0.21 2b5nD1 LYS 628 HD2 -0.20 0.02 -0.11 -0.04 1.69 1.35 2b5nD1 LYS 628 HD3 -0.19 -0.01 -0.11 -0.04 1.68 1.33 2b5nD1 LYS 628 HE2 -0.24 -0.00 -0.18 -0.04 2.99 2.52 2b5nD1 LYS 628 HE3 -0.36 -0.03 -0.17 -0.04 2.99 2.39 2b5nD1 VAL 629 H -0.25 1.03 0.38 -0.55 8.24 8.85 2b5nD1 VAL 629 HA -0.23 0.16 1.00 -0.75 4.13 4.30 2b5nD1 VAL 629 HB -0.24 0.03 0.01 -0.04 2.12 1.88 2b5nD1 VAL 629 HG13 -0.53 -0.02 -0.34 -0.04 0.97 0.05 2b5nD1 VAL 629 HG23 -0.44 -0.01 -0.18 -0.04 0.95 0.27 2b5nD1 THR 630 H -0.19 0.20 0.16 -0.55 8.28 7.90 2b5nD1 THR 630 HA -0.14 0.14 0.97 -0.75 4.39 4.61 2b5nD1 THR 630 HB -0.09 0.11 0.02 -0.04 4.32 4.31 2b5nD1 THR 630 HG23 -0.12 -0.01 -0.09 -0.04 1.22 0.96 2b5nD1 LEU 631 H -0.09 0.72 0.16 -0.55 8.37 8.62 2b5nD1 LEU 631 HA -0.09 0.06 0.71 -0.75 4.35 4.28 2b5nD1 LEU 631 HB2 -0.06 0.05 0.01 -0.04 1.64 1.60 2b5nD1 LEU 631 HB3 -0.12 -0.01 -0.22 -0.04 1.64 1.25 2b5nD1 LEU 631 HG -0.05 0.03 -0.08 -0.04 1.64 1.50 2b5nD1 LEU 631 HD13 -0.04 -0.00 -0.06 -0.04 0.93 0.79 2b5nD1 LEU 631 HD23 0.03 -0.02 -0.20 -0.04 0.89 0.66 2b5nD1 GLY 632 H -0.06 0.09 -0.02 -0.55 8.43 7.89 2b5nD1 GLY 632 HA2 -0.04 -0.04 0.32 -0.51 4.01 3.73 2b5nD1 GLY 632 HA3 -0.05 0.12 0.81 -0.51 4.01 4.39 2b5nD1 THR 633 H -0.03 -0.01 0.16 -0.55 8.28 7.85 2b5nD1 THR 633 HA -0.03 0.33 0.74 -0.75 4.39 4.67 2b5nD1 THR 633 HB -0.03 -0.08 0.08 -0.04 4.32 4.25 2b5nD1 THR 633 HG23 -0.02 0.01 -0.02 -0.04 1.22 1.14 2b5nD1 GLN 634 H -0.04 -0.16 0.02 -0.55 8.47 7.75 2b5nD1 GLN 634 HA -0.03 0.29 0.80 -0.75 4.36 4.66 2b5nD1 GLN 634 HB2 -0.04 -0.28 0.08 -0.04 2.15 1.87 2b5nD1 GLN 634 HB3 -0.04 0.21 0.09 -0.04 2.02 2.24 2b5nD1 GLN 634 HG2 -0.03 -0.16 -0.03 -0.04 2.40 2.14 2b5nD1 GLN 634 HG3 -0.03 -0.03 0.03 -0.04 2.39 2.32 2b5nD1 GLN 634 HE21 -0.01 0.02 -0.03 -0.04 6.97 6.91 2b5nD1 GLN 634 HE22 -0.02 -0.10 -0.18 -0.04 7.69 7.36 2b5nD1 PRO 635 HA -0.03 0.01 0.46 -0.51 4.44 4.37 2b5nD1 PRO 635 HB2 -0.03 0.01 0.10 -0.04 2.28 2.33 2b5nD1 PRO 635 HB3 -0.03 0.02 0.09 -0.04 2.02 2.05 2b5nD1 PRO 635 HG2 -0.02 -0.01 0.13 -0.04 2.03 2.09 2b5nD1 PRO 635 HG3 -0.03 0.19 0.22 -0.04 2.03 2.37 2b5nD1 PRO 635 HD2 -0.03 0.03 0.21 -0.04 3.68 3.85 2b5nD1 PRO 635 HD3 -0.02 0.11 0.27 -0.04 3.65 3.96 2b5nD1 THR 636 H -0.02 0.09 0.18 -0.55 8.28 7.99 2b5nD1 THR 636 HA -0.03 0.44 0.71 -0.75 4.39 4.75 2b5nD1 THR 636 HB -0.00 -0.13 -0.03 -0.04 4.32 4.11 2b5nD1 THR 636 HG23 -0.01 -0.01 -0.26 -0.04 1.22 0.90 2b5nD1 VAL 637 H -0.02 0.48 0.28 -0.55 8.24 8.44 2b5nD1 VAL 637 HA 0.02 0.09 0.85 -0.75 4.13 4.34 2b5nD1 VAL 637 HB -0.03 0.02 0.14 -0.04 2.12 2.21 2b5nD1 VAL 637 HG13 0.05 -0.01 -0.08 -0.04 0.97 0.89 2b5nD1 VAL 637 HG23 0.01 0.03 -0.16 -0.04 0.95 0.79 2b5nD1 LEU 638 H 0.04 0.13 0.14 -0.55 8.37 8.13 2b5nD1 LEU 638 HA 0.02 0.41 1.06 -0.75 4.35 5.09 2b5nD1 LEU 638 HB2 0.05 -0.03 -0.08 -0.04 1.64 1.53 2b5nD1 LEU 638 HB3 0.04 -0.01 -0.11 -0.04 1.64 1.51 2b5nD1 LEU 638 HG 0.04 -0.05 -0.34 -0.04 1.64 1.25 2b5nD1 LEU 638 HD13 0.08 -0.02 -0.33 -0.04 0.93 0.62 2b5nD1 LEU 638 HD23 0.04 0.03 -0.26 -0.04 0.89 0.66 2b5nD1 ARG 639 H -0.01 0.41 0.32 -0.55 8.46 8.63 2b5nD1 ARG 639 HA 0.00 0.11 0.80 -0.75 4.34 4.50 2b5nD1 ARG 639 HB2 -0.14 -0.04 -0.00 -0.04 1.90 1.68 2b5nD1 ARG 639 HB3 -0.17 0.08 0.01 -0.04 1.80 1.68 2b5nD1 ARG 639 HG2 0.01 0.15 -0.03 -0.04 1.67 1.75 2b5nD1 ARG 639 HG3 -0.07 0.07 0.05 -0.04 1.67 1.69 2b5nD1 ARG 639 HD2 -0.01 0.03 0.20 -0.04 3.22 3.40 2b5nD1 ARG 639 HD3 0.05 -0.11 0.25 -0.04 3.22 3.37 2b5nD1 THR 640 H 0.02 0.14 0.22 -0.55 8.28 8.11 2b5nD1 THR 640 HA 0.05 0.16 0.76 -0.75 4.39 4.61 2b5nD1 THR 640 HB 0.08 -0.00 0.16 -0.04 4.32 4.52 2b5nD1 THR 640 HG23 0.09 0.00 0.00 -0.04 1.22 1.27 2b5nD1 PHE 641 H 0.23 0.78 0.52 -0.55 8.34 9.31 2b5nD1 PHE 641 HA 0.06 0.16 0.89 -0.75 4.62 4.97 2b5nD1 PHE 641 HB2 0.12 0.04 -0.21 -0.04 3.15 3.06 2b5nD1 PHE 641 HB3 0.08 -0.06 -0.23 -0.04 3.06 2.80 2b5nD1 PHE 641 HD2 0.13 0.01 -0.03 -0.04 7.28 7.35 2b5nD1 PHE 641 HE2 -0.11 -0.04 -0.31 -0.04 7.38 6.88 2b5nD1 PHE 641 HZ -0.34 -0.04 -0.19 -0.04 7.32 6.71 2b5nD1 ARG 642 H 0.10 0.30 0.19 -0.55 8.46 8.49 2b5nD1 ARG 642 HA 0.08 0.20 0.99 -0.75 4.34 4.85 2b5nD1 ARG 642 HB2 0.09 -0.04 -0.06 -0.04 1.90 1.85 2b5nD1 ARG 642 HB3 0.03 -0.02 0.12 -0.04 1.80 1.89 2b5nD1 ARG 642 HG2 0.02 0.16 -0.12 -0.04 1.67 1.68 2b5nD1 ARG 642 HG3 0.05 -0.01 -0.03 -0.04 1.67 1.64 2b5nD1 ARG 642 HD2 0.02 0.03 -0.03 -0.04 3.22 3.20 2b5nD1 ARG 642 HD3 0.05 -0.06 -0.02 -0.04 3.22 3.15 2b5nD1 SER 643 H 0.00 0.26 0.06 -0.55 8.46 8.23 2b5nD1 SER 643 HA -0.10 0.24 0.93 -0.75 4.49 4.80 2b5nD1 SER 643 HB2 -0.07 -0.04 -0.13 -0.04 3.95 3.68 2b5nD1 SER 643 HB3 -0.06 -0.18 0.06 -0.04 3.93 3.72 2b5nD1 LEU 644 H -0.03 -0.03 0.05 -0.55 8.37 7.82 2b5nD1 LEU 644 HA -0.03 0.28 0.80 -0.75 4.35 4.64 2b5nD1 LEU 644 HB2 -0.03 -0.14 0.23 -0.04 1.64 1.66 2b5nD1 LEU 644 HB3 -0.02 0.02 0.22 -0.04 1.64 1.81 2b5nD1 LEU 644 HG -0.06 -0.08 -0.16 -0.04 1.64 1.30 2b5nD1 LEU 644 HD13 -0.05 0.01 -0.01 -0.04 0.93 0.84 2b5nD1 LEU 644 HD23 -0.04 0.07 -0.04 -0.04 0.89 0.84 2b5nD1 SER 645 H -0.01 0.12 0.19 -0.55 8.46 8.21 2b5nD1 SER 645 HA 0.01 0.19 0.62 -0.75 4.49 4.55 2b5nD1 SER 645 HB2 0.01 0.03 0.13 -0.04 3.95 4.08 2b5nD1 SER 645 HB3 0.00 0.02 0.12 -0.04 3.93 4.03 2b5nD1 THR 646 H 0.01 -0.14 -0.09 -0.55 8.28 7.50 2b5nD1 THR 646 HA 0.06 0.17 0.69 -0.75 4.39 4.56 2b5nD1 THR 646 HB 0.01 -0.09 0.01 -0.04 4.32 4.21 2b5nD1 THR 646 HG23 0.10 0.08 0.16 -0.04 1.22 1.51 2b5nD1 THR 647 H 0.14 0.16 0.29 -0.55 8.28 8.32 2b5nD1 THR 647 HA 0.12 0.24 1.15 -0.75 4.39 5.14 2b5nD1 THR 647 HB 0.11 0.10 0.21 -0.04 4.32 4.69 2b5nD1 THR 647 HG23 0.07 -0.01 -0.04 -0.04 1.22 1.20 2b5nD1 ASN 648 H 0.23 0.76 0.35 -0.55 8.53 9.32 2b5nD1 ASN 648 HA 0.43 0.24 0.96 -0.75 4.76 5.63 2b5nD1 ASN 648 HB2 0.32 -0.06 -0.17 -0.04 2.88 2.93 2b5nD1 ASN 648 HB3 0.23 0.11 0.02 -0.04 2.79 3.11 2b5nD1 ASN 648 HD21 0.01 -0.08 -0.33 -0.04 7.03 6.59 2b5nD1 ASN 648 HD22 0.11 0.01 -0.39 -0.04 7.74 7.43 2b5nD1 VAL 649 H 0.24 0.60 0.32 -0.55 8.24 8.85 2b5nD1 VAL 649 HA 0.09 0.29 0.97 -0.75 4.13 4.73 2b5nD1 VAL 649 HB 0.13 -0.06 0.05 -0.04 2.12 2.20 2b5nD1 VAL 649 HG13 0.04 0.02 -0.22 -0.04 0.97 0.76 2b5nD1 VAL 649 HG23 0.17 -0.00 -0.22 -0.04 0.95 0.85 2b5nD1 PHE 650 H -0.02 0.68 0.30 -0.55 8.34 8.75 2b5nD1 PHE 650 HA -0.01 0.14 0.88 -0.75 4.62 4.87 2b5nD1 PHE 650 HB2 -0.67 -0.03 -0.08 -0.04 3.15 2.33 2b5nD1 PHE 650 HB3 -0.42 0.01 0.02 -0.04 3.06 2.63 2b5nD1 PHE 650 HD2 0.12 -0.02 -0.31 -0.04 7.28 7.02 2b5nD1 PHE 650 HE2 0.05 -0.02 -0.24 -0.04 7.38 7.14 2b5nD1 PHE 650 HZ 0.03 0.01 -0.20 -0.04 7.32 7.12 2b5nD1 ALA 651 H -0.50 0.92 0.31 -0.55 8.40 8.58 2b5nD1 ALA 651 HA -0.03 0.27 0.98 -0.75 4.34 4.80 2b5nD1 ALA 651 HB3 -0.08 -0.03 -0.02 -0.04 1.41 1.24 2b5nD1 CYS 652 H 0.04 0.78 0.25 -0.55 8.50 9.02 2b5nD1 CYS 652 HA 0.09 -0.03 0.49 -0.75 4.58 4.37 2b5nD1 CYS 652 HB2 -0.04 -0.07 0.18 -0.04 2.97 3.00 2b5nD1 CYS 652 HB3 -0.08 0.17 -0.15 -0.04 2.97 2.86 2b5nD1 SER 653 H -0.02 0.26 0.32 -0.55 8.46 8.47 2b5nD1 SER 653 HA -0.06 0.16 0.30 -0.75 4.49 4.14 2b5nD1 SER 653 HB2 -0.05 -0.19 0.07 -0.04 3.95 3.74 2b5nD1 SER 653 HB3 -0.05 0.30 -0.15 -0.04 3.93 3.99 2b5nD1 ASP 654 H -0.04 0.13 0.13 -0.55 8.40 8.07 2b5nD1 ASP 654 HA -0.03 0.01 0.50 -0.75 4.63 4.36 2b5nD1 ASP 654 HB2 -0.02 0.04 0.15 -0.04 2.71 2.83 2b5nD1 ASP 654 HB3 -0.03 0.05 0.14 -0.04 2.70 2.82 2b5nD1 ARG 655 H -0.04 0.03 -0.60 -0.55 8.46 7.29 2b5nD1 ARG 655 HA -0.03 0.24 0.80 -0.75 4.34 4.59 2b5nD1 ARG 655 HB2 -0.04 -0.10 -0.13 -0.04 1.90 1.59 2b5nD1 ARG 655 HB3 -0.05 0.03 -0.17 -0.04 1.80 1.58 2b5nD1 ARG 655 HG2 -0.04 0.12 -0.17 -0.04 1.67 1.54 2b5nD1 ARG 655 HG3 -0.03 0.00 -0.03 -0.04 1.67 1.57 2b5nD1 ARG 655 HD2 -0.05 -0.10 -0.05 -0.04 3.22 2.98 2b5nD1 ARG 655 HD3 -0.06 -0.02 -0.11 -0.04 3.22 3.00 2b5nD1 PRO 656 HA -0.16 0.19 0.44 -0.51 4.44 4.41 2b5nD1 PRO 656 HB2 -0.02 0.04 0.08 -0.04 2.28 2.34 2b5nD1 PRO 656 HB3 0.02 -0.04 -0.02 -0.04 2.02 1.94 2b5nD1 PRO 656 HG2 0.03 0.22 -0.22 -0.04 2.03 2.02 2b5nD1 PRO 656 HG3 0.03 -0.08 0.07 -0.04 2.03 2.01 2b5nD1 PRO 656 HD2 -0.02 0.17 0.02 -0.04 3.68 3.82 2b5nD1 PRO 656 HD3 -0.02 0.11 -0.63 -0.04 3.65 3.07 2b5nD1 THR 657 H -0.39 0.46 0.30 -0.55 8.28 8.10 2b5nD1 THR 657 HA -0.15 0.13 1.00 -0.75 4.39 4.62 2b5nD1 THR 657 HB -0.08 -0.06 -0.02 -0.04 4.32 4.11 2b5nD1 THR 657 HG23 0.03 0.01 -0.31 -0.04 1.22 0.91 2b5nD1 VAL 658 H -0.08 0.70 0.25 -0.55 8.24 8.56 2b5nD1 VAL 658 HA -0.11 0.26 1.10 -0.75 4.13 4.63 2b5nD1 VAL 658 HB 0.05 -0.04 -0.09 -0.04 2.12 2.01 2b5nD1 VAL 658 HG13 0.11 0.00 -0.03 -0.04 0.97 1.01 2b5nD1 VAL 658 HG23 0.19 -0.01 -0.21 -0.04 0.95 0.89 2b5nD1 ILE 659 H -0.04 0.75 0.33 -0.55 8.25 8.74 2b5nD1 ILE 659 HA -0.58 0.34 1.04 -0.75 4.18 4.23 2b5nD1 ILE 659 HB -0.11 -0.11 0.05 -0.04 1.89 1.69 2b5nD1 ILE 659 HG12 -0.36 0.05 -0.24 -0.04 1.49 0.89 2b5nD1 ILE 659 HG13 -0.13 0.02 -0.25 -0.04 1.21 0.82 2b5nD1 ILE 659 HG23 -0.97 0.01 -0.14 -0.04 0.93 -0.21 2b5nD1 ILE 659 HD13 -0.01 -0.01 -0.20 -0.04 0.88 0.61 2b5nD1 TYR 660 H -0.99 0.60 0.34 -0.55 8.29 7.68 2b5nD1 TYR 660 HA -1.21 0.12 0.53 -0.75 4.56 3.25 2b5nD1 TYR 660 HB2 -0.23 -0.06 0.15 -0.04 3.06 2.88 2b5nD1 TYR 660 HB3 -0.19 0.09 -0.15 -0.04 2.98 2.69 2b5nD1 TYR 660 HD2 -0.17 -0.03 -0.43 -0.04 7.15 6.48 2b5nD1 TYR 660 HE2 -0.10 0.01 -0.13 -0.04 6.85 6.59 2b5nD1 SER 661 H -0.05 0.32 0.12 -0.55 8.46 8.31 2b5nD1 SER 661 HA -0.29 0.07 0.60 -0.75 4.49 4.11 2b5nD1 SER 661 HB2 -0.10 -0.11 -0.40 -0.04 3.95 3.30 2b5nD1 SER 661 HB3 -0.37 0.04 -0.33 -0.04 3.93 3.23 2b5nD1 SER 662 H -0.05 0.08 0.03 -0.55 8.46 7.98 2b5nD1 SER 662 HA 0.01 0.21 0.87 -0.75 4.49 4.82 2b5nD1 SER 662 HB2 0.02 0.07 0.01 -0.04 3.95 4.01 2b5nD1 SER 662 HB3 0.12 0.02 -0.03 -0.04 3.93 3.99 2b5nD1 ASN 663 H -0.04 -0.03 0.08 -0.55 8.53 7.99 2b5nD1 ASN 663 HA -0.08 0.18 0.54 -0.75 4.76 4.64 2b5nD1 ASN 663 HB2 0.02 0.05 0.07 -0.04 2.88 2.98 2b5nD1 ASN 663 HB3 -0.01 0.13 0.10 -0.04 2.79 2.96 2b5nD1 ASN 663 HD21 -0.04 0.08 0.05 -0.04 7.03 7.08 2b5nD1 ASN 663 HD22 -0.02 0.18 0.05 -0.04 7.74 7.92 2b5nD1 HIS 664 H 0.03 -0.63 0.19 -0.55 8.41 7.46 2b5nD1 HIS 664 HA 0.05 0.13 0.22 -0.75 4.63 4.27 2b5nD1 HIS 664 HB2 0.03 -0.06 -0.24 -0.04 3.26 2.96 2b5nD1 HIS 664 HB3 0.05 -0.00 0.10 -0.04 3.20 3.31 2b5nD1 HIS 664 HD2 0.02 -0.08 -0.06 -0.04 6.97 6.80 2b5nD1 HIS 664 HE1 0.03 -0.02 0.03 -0.04 7.75 7.74 2b5nD1 LYS 665 H 0.02 -0.42 0.11 -0.55 8.42 7.59 2b5nD1 LYS 665 HA 0.10 0.22 0.84 -0.75 4.32 4.72 2b5nD1 LYS 665 HB2 0.07 0.04 -0.04 -0.04 1.87 1.89 2b5nD1 LYS 665 HB3 0.01 -0.08 0.18 -0.04 1.79 1.86 2b5nD1 LYS 665 HG2 0.03 0.18 -0.16 -0.04 1.46 1.47 2b5nD1 LYS 665 HG3 0.09 0.03 0.01 -0.04 1.46 1.54 2b5nD1 LYS 665 HD2 0.03 -0.01 -0.00 -0.04 1.69 1.66 2b5nD1 LYS 665 HD3 0.01 -0.04 0.01 -0.04 1.68 1.61 2b5nD1 LYS 665 HE2 0.05 0.06 -0.03 -0.04 2.99 3.03 2b5nD1 LYS 665 HE3 0.06 0.01 -0.01 -0.04 2.99 3.00 2b5nD1 LEU 666 H -0.10 0.17 -0.03 -0.55 8.37 7.87 2b5nD1 LEU 666 HA -0.49 -0.00 0.59 -0.75 4.35 3.69 2b5nD1 LEU 666 HB2 -0.94 0.10 -0.02 -0.04 1.64 0.74 2b5nD1 LEU 666 HB3 -0.66 -0.07 -0.04 -0.04 1.64 0.83 2b5nD1 LEU 666 HG -0.65 0.03 -0.17 -0.04 1.64 0.81 2b5nD1 LEU 666 HD13 -0.92 -0.00 -0.15 -0.04 0.93 -0.18 2b5nD1 LEU 666 HD23 0.06 -0.03 -0.02 -0.04 0.89 0.86 2b5nD1 VAL 667 H -0.82 0.55 0.39 -0.55 8.24 7.81 2b5nD1 VAL 667 HA -0.22 0.21 0.91 -0.75 4.13 4.28 2b5nD1 VAL 667 HB -0.95 -0.05 -0.05 -0.04 2.12 1.02 2b5nD1 VAL 667 HG13 -0.14 0.03 -0.06 -0.04 0.97 0.75 2b5nD1 VAL 667 HG23 -0.22 -0.02 -0.05 -0.04 0.95 0.62 2b5nD1 PHE 668 H 0.03 0.20 0.07 -0.55 8.34 8.08 2b5nD1 PHE 668 HA -0.27 0.27 1.00 -0.75 4.62 4.87 2b5nD1 PHE 668 HB2 -0.14 -0.02 0.12 -0.04 3.15 3.07 2b5nD1 PHE 668 HB3 -0.14 0.04 -0.08 -0.04 3.06 2.83 2b5nD1 PHE 668 HD2 -0.18 -0.01 -0.17 -0.04 7.28 6.88 2b5nD1 PHE 668 HE2 -0.22 0.03 -0.20 -0.04 7.38 6.95 2b5nD1 PHE 668 HZ -0.68 -0.01 -0.20 -0.04 7.32 6.39 2b5nD1 SER 669 H -0.07 0.49 0.17 -0.55 8.46 8.50 2b5nD1 SER 669 HA 0.03 0.11 0.80 -0.75 4.49 4.67 2b5nD1 SER 669 HB2 0.24 -0.03 0.07 -0.04 3.95 4.19 2b5nD1 SER 669 HB3 0.09 0.09 -0.09 -0.04 3.93 3.98 2b5nD1 ASN 670 H 0.01 0.09 0.03 -0.55 8.53 8.12 2b5nD1 ASN 670 HA -0.03 0.26 0.72 -0.75 4.76 4.96 2b5nD1 ASN 670 HB2 -0.01 0.03 0.02 -0.04 2.88 2.87 2b5nD1 ASN 670 HB3 -0.00 -0.12 0.03 -0.04 2.79 2.66 2b5nD1 ASN 670 HD21 -0.02 -0.00 -0.06 -0.04 7.03 6.91 2b5nD1 ASN 670 HD22 -0.03 -0.03 -0.07 -0.04 7.74 7.57 2b5nD1 VAL 671 H -0.05 0.77 0.18 -0.55 8.24 8.59 2b5nD1 VAL 671 HA 0.03 0.09 0.78 -0.75 4.13 4.27 2b5nD1 VAL 671 HB -0.04 0.03 -0.11 -0.04 2.12 1.96 2b5nD1 VAL 671 HG13 0.18 -0.01 -0.38 -0.04 0.97 0.72 2b5nD1 VAL 671 HG23 -0.05 -0.02 -0.28 -0.04 0.95 0.56 2b5nD1 ASN 672 H 0.03 0.70 0.25 -0.55 8.53 8.96 2b5nD1 ASN 672 HA 0.01 0.06 0.52 -0.75 4.76 4.60 2b5nD1 ASN 672 HB2 0.02 -0.03 0.17 -0.04 2.88 3.01 2b5nD1 ASN 672 HB3 0.01 -0.02 0.05 -0.04 2.79 2.79 2b5nD1 ASN 672 HD21 0.02 -0.04 -0.21 -0.04 7.03 6.75 2b5nD1 ASN 672 HD22 0.02 -0.02 -0.34 -0.04 7.74 7.36 2b5nD1 LEU 673 H 0.02 0.65 0.40 -0.55 8.37 8.89 2b5nD1 LEU 673 HA 0.02 -0.02 0.43 -0.75 4.35 4.03 2b5nD1 LEU 673 HB2 0.07 0.03 -0.25 -0.04 1.64 1.44 2b5nD1 LEU 673 HB3 0.04 0.03 -0.01 -0.04 1.64 1.67 2b5nD1 LEU 673 HG 0.05 0.17 -0.40 -0.04 1.64 1.43 2b5nD1 LEU 673 HD13 0.10 -0.03 -0.20 -0.04 0.93 0.76 2b5nD1 LEU 673 HD23 0.02 -0.03 0.06 -0.04 0.89 0.90 2b5nD1 LYS 674 H 0.01 0.04 0.09 -0.55 8.42 8.01 2b5nD1 LYS 674 HA 0.00 0.17 0.69 -0.75 4.32 4.43 2b5nD1 LYS 674 HB2 0.00 -0.02 0.11 -0.04 1.87 1.91 2b5nD1 LYS 674 HB3 0.00 0.03 0.07 -0.04 1.79 1.85 2b5nD1 LYS 674 HG2 -0.00 -0.19 0.22 -0.04 1.46 1.44 2b5nD1 LYS 674 HG3 -0.00 0.08 0.17 -0.04 1.46 1.67 2b5nD1 LYS 674 HD2 -0.00 0.00 0.05 -0.04 1.69 1.70 2b5nD1 LYS 674 HD3 -0.00 -0.01 0.05 -0.04 1.68 1.68 2b5nD1 LYS 674 HE2 -0.00 -0.00 0.04 -0.04 2.99 2.98 2b5nD1 LYS 674 HE3 -0.00 -0.01 0.07 -0.04 2.99 3.00 2b5nD1 GLU 675 H -0.01 0.04 0.17 -0.55 8.60 8.26 2b5nD1 GLU 675 HA -0.01 0.21 0.43 -0.75 4.29 4.16 2b5nD1 GLU 675 HB2 -0.01 -0.09 0.11 -0.04 2.09 2.05 2b5nD1 GLU 675 HB3 -0.03 0.03 -0.08 -0.04 1.99 1.87 2b5nD1 GLU 675 HG2 -0.02 -0.07 0.22 -0.04 2.34 2.42 2b5nD1 GLU 675 HG3 -0.01 -0.01 0.24 -0.04 2.34 2.52 2b5nD1 VAL 676 H -0.00 0.45 0.23 -0.55 8.24 8.37 2b5nD1 VAL 676 HA -0.00 0.10 0.82 -0.75 4.13 4.29 2b5nD1 VAL 676 HB 0.16 -0.06 0.13 -0.04 2.12 2.32 2b5nD1 VAL 676 HG13 0.07 -0.03 -0.19 -0.04 0.97 0.78 2b5nD1 VAL 676 HG23 0.12 0.06 -0.14 -0.04 0.95 0.95 2b5nD1 ASN 677 H -0.11 0.58 0.38 -0.55 8.53 8.83 2b5nD1 ASN 677 HA -0.34 0.12 0.72 -0.75 4.76 4.51 2b5nD1 ASN 677 HB2 -0.30 0.12 -0.00 -0.04 2.88 2.65 2b5nD1 ASN 677 HB3 -0.86 0.04 -0.05 -0.04 2.79 1.88 2b5nD1 ASN 677 HD21 -0.08 -0.08 -0.16 -0.04 7.03 6.66 2b5nD1 ASN 677 HD22 -0.19 0.09 -0.15 -0.04 7.74 7.45 2b5nD1 TYR 678 H -0.11 0.38 0.28 -0.55 8.29 8.28 2b5nD1 TYR 678 HA -0.10 0.20 0.75 -0.75 4.56 4.66 2b5nD1 TYR 678 HB2 -0.18 -0.07 -0.19 -0.04 3.06 2.59 2b5nD1 TYR 678 HB3 -0.25 -0.01 -0.05 -0.04 2.98 2.64 2b5nD1 TYR 678 HD2 -0.12 -0.04 -0.17 -0.04 7.15 6.78 2b5nD1 TYR 678 HE2 -0.06 0.07 -0.01 -0.04 6.85 6.80 2b5nD1 MET 679 H -0.08 0.37 0.22 -0.55 8.47 8.44 2b5nD1 MET 679 HA -0.14 0.50 0.87 -0.75 4.52 4.98 2b5nD1 MET 679 HB2 -0.40 -0.03 -0.00 -0.04 2.15 1.67 2b5nD1 MET 679 HB3 -0.36 -0.04 -0.32 -0.04 2.03 1.26 2b5nD1 MET 679 HG2 -0.40 -0.04 -0.22 -0.04 2.63 1.92 2b5nD1 MET 679 HG3 -0.23 0.01 -0.13 -0.04 2.56 2.16 2b5nD1 MET 679 HE3 -0.31 -0.02 -0.27 -0.04 2.10 1.46 2b5nD1 CYS 680 H -0.04 0.30 0.27 -0.55 8.50 8.47 2b5nD1 CYS 680 HA -0.05 0.12 0.58 -0.75 4.58 4.47 2b5nD1 CYS 680 HB2 -0.07 0.04 0.16 -0.04 2.97 3.06 2b5nD1 CYS 680 HB3 -0.22 0.08 -0.28 -0.04 2.97 2.51 2b5nD1 PRO 681 HA 0.21 0.14 0.61 -0.51 4.44 4.89 2b5nD1 PRO 681 HB2 0.29 -0.02 0.07 -0.04 2.28 2.58 2b5nD1 PRO 681 HB3 0.22 -0.01 0.23 -0.04 2.02 2.41 2b5nD1 PRO 681 HG2 0.26 0.05 0.19 -0.04 2.03 2.49 2b5nD1 PRO 681 HG3 0.69 0.04 0.28 -0.04 2.03 3.00 2b5nD1 PRO 681 HD2 0.15 0.09 0.29 -0.04 3.68 4.17 2b5nD1 PRO 681 HD3 0.08 0.15 0.26 -0.04 3.65 4.10 2b5nD1 LEU 682 H 0.01 0.35 0.12 -0.55 8.37 8.31 2b5nD1 LEU 682 HA 0.37 0.03 0.53 -0.75 4.35 4.53 2b5nD1 LEU 682 HB2 0.09 0.19 -0.28 -0.04 1.64 1.60 2b5nD1 LEU 682 HB3 0.01 -0.06 -0.22 -0.04 1.64 1.33 2b5nD1 LEU 682 HG 0.10 -0.03 -0.35 -0.04 1.64 1.32 2b5nD1 LEU 682 HD13 0.20 -0.01 -0.10 -0.04 0.93 0.98 2b5nD1 LEU 682 HD23 -0.02 -0.01 -0.16 -0.04 0.89 0.66 2b5nD1 ASN 683 H -1.00 0.17 0.09 -0.55 8.53 7.24 2b5nD1 ASN 683 HA -0.17 0.19 1.03 -0.75 4.76 5.05 2b5nD1 ASN 683 HB2 -0.46 0.02 0.16 -0.04 2.88 2.57 2b5nD1 ASN 683 HB3 -0.75 -0.02 0.29 -0.04 2.79 2.27 2b5nD1 ASN 683 HD21 -0.09 0.04 0.01 -0.04 7.03 6.95 2b5nD1 ASN 683 HD22 -0.14 0.11 -0.37 -0.04 7.74 7.30 2b5nD1 SER 684 H 0.01 0.77 -0.05 -0.55 8.46 8.65 2b5nD1 SER 684 HA 0.05 0.35 0.95 -0.75 4.49 5.08 2b5nD1 SER 684 HB2 0.17 0.05 -0.10 -0.04 3.95 4.03 2b5nD1 SER 684 HB3 0.23 0.02 -0.03 -0.04 3.93 4.10 2b5nD1 ASP 685 H 0.02 0.26 0.13 -0.55 8.40 8.26 2b5nD1 ASP 685 HA -0.03 0.04 0.42 -0.75 4.63 4.31 2b5nD1 ASP 685 HB2 -0.01 0.08 0.21 -0.04 2.71 2.95 2b5nD1 ASP 685 HB3 -0.04 0.02 0.04 -0.04 2.70 2.68 2b5nD1 GLY 686 H -0.08 0.08 -0.08 -0.55 8.43 7.81 2b5nD1 GLY 686 HA2 -0.23 -0.02 0.36 -0.51 4.01 3.61 2b5nD1 GLY 686 HA3 -0.44 0.55 0.30 -0.51 4.01 3.92 2b5nD1 TYR 687 H 0.01 -0.09 -0.38 -0.55 8.29 7.28 2b5nD1 TYR 687 HA 0.07 0.28 0.90 -0.75 4.56 5.05 2b5nD1 TYR 687 HB2 0.02 -0.09 0.10 -0.04 3.06 3.05 2b5nD1 TYR 687 HB3 0.06 0.04 -0.00 -0.04 2.98 3.05 2b5nD1 TYR 687 HD2 0.13 -0.01 -0.10 -0.04 7.15 7.13 2b5nD1 TYR 687 HE2 0.06 0.10 -0.11 -0.04 6.85 6.86 2b5nD1 PRO 688 HA -0.04 -0.05 0.49 -0.51 4.44 4.33 2b5nD1 PRO 688 HB2 -0.01 0.01 -0.00 -0.04 2.28 2.23 2b5nD1 PRO 688 HB3 -0.03 -0.05 0.09 -0.04 2.02 1.98 2b5nD1 PRO 688 HG2 -0.03 -0.04 0.04 -0.04 2.03 1.96 2b5nD1 PRO 688 HG3 -0.04 0.18 0.04 -0.04 2.03 2.17 2b5nD1 PRO 688 HD2 0.02 0.05 0.08 -0.04 3.68 3.79 2b5nD1 PRO 688 HD3 -0.05 0.26 -0.78 -0.04 3.65 3.04 2b5nD1 ASP 689 H -0.09 0.01 0.22 -0.55 8.40 7.99 2b5nD1 ASP 689 HA -0.11 -0.05 0.42 -0.75 4.63 4.14 2b5nD1 ASP 689 HB2 -0.06 0.03 0.07 -0.04 2.71 2.71 2b5nD1 ASP 689 HB3 -0.08 0.09 0.20 -0.04 2.70 2.87 2b5nD1 SER 690 H -0.08 0.25 0.02 -0.55 8.46 8.11 2b5nD1 SER 690 HA -0.13 0.10 0.99 -0.75 4.49 4.70 2b5nD1 SER 690 HB2 0.01 0.11 0.05 -0.04 3.95 4.07 2b5nD1 SER 690 HB3 -0.09 -0.14 0.16 -0.04 3.93 3.82 2b5nD1 LEU 691 H -0.15 0.51 0.44 -0.55 8.37 8.63 2b5nD1 LEU 691 HA -0.05 0.18 0.80 -0.75 4.35 4.52 2b5nD1 LEU 691 HB2 -0.12 -0.07 -0.18 -0.04 1.64 1.24 2b5nD1 LEU 691 HB3 0.03 -0.01 -0.04 -0.04 1.64 1.58 2b5nD1 LEU 691 HG -0.26 0.07 -0.25 -0.04 1.64 1.15 2b5nD1 LEU 691 HD13 -0.12 -0.03 -0.25 -0.04 0.93 0.48 2b5nD1 LEU 691 HD23 -1.22 0.08 -0.20 -0.04 0.89 -0.49 2b5nD1 ALA 692 H -0.01 0.54 0.24 -0.55 8.40 8.62 2b5nD1 ALA 692 HA -0.11 0.27 1.05 -0.75 4.34 4.81 2b5nD1 ALA 692 HB3 -0.07 -0.01 -0.02 -0.04 1.41 1.27 2b5nD1 LEU 693 H -0.09 0.82 0.35 -0.55 8.37 8.90 2b5nD1 LEU 693 HA -0.12 0.30 1.05 -0.75 4.35 4.82 2b5nD1 LEU 693 HB2 -0.06 -0.05 -0.01 -0.04 1.64 1.48 2b5nD1 LEU 693 HB3 -0.07 0.00 0.05 -0.04 1.64 1.58 2b5nD1 LEU 693 HG -0.12 -0.03 -0.32 -0.04 1.64 1.13 2b5nD1 LEU 693 HD13 -0.02 -0.01 -0.20 -0.04 0.93 0.66 2b5nD1 LEU 693 HD23 -0.45 0.01 -0.19 -0.04 0.89 0.23 2b5nD1 ALA 694 H -0.04 0.46 0.36 -0.55 8.40 8.63 2b5nD1 ALA 694 HA -0.01 0.25 0.93 -0.75 4.34 4.76 2b5nD1 ALA 694 HB3 0.02 0.01 -0.10 -0.04 1.41 1.30 2b5nD1 ASN 695 H 0.01 0.47 0.28 -0.55 8.53 8.75 2b5nD1 ASN 695 HA -0.02 0.12 0.87 -0.75 4.76 4.97 2b5nD1 ASN 695 HB2 0.00 -0.06 0.26 -0.04 2.88 3.04 2b5nD1 ASN 695 HB3 -0.00 0.22 0.13 -0.04 2.79 3.10 2b5nD1 ASN 695 HD21 0.02 0.08 0.11 -0.04 7.03 7.19 2b5nD1 ASN 695 HD22 0.01 0.11 0.12 -0.04 7.74 7.94 2b5nD1 ASN 696 H 0.01 0.17 0.17 -0.55 8.53 8.33 2b5nD1 ASN 696 HA 0.06 0.27 0.87 -0.75 4.76 5.21 2b5nD1 ASN 696 HB2 0.02 -0.02 0.12 -0.04 2.88 2.96 2b5nD1 ASN 696 HB3 0.04 0.01 0.20 -0.04 2.79 2.99 2b5nD1 ASN 696 HD21 -0.00 0.06 -0.04 -0.04 7.03 7.02 2b5nD1 ASN 696 HD22 0.00 -0.04 0.01 -0.04 7.74 7.67 2b5nD1 SER 697 H 0.03 -0.15 -0.14 -0.55 8.46 7.66 2b5nD1 SER 697 HA 0.04 0.18 0.85 -0.75 4.49 4.81 2b5nD1 SER 697 HB2 0.02 -0.01 0.01 -0.04 3.95 3.92 2b5nD1 SER 697 HB3 0.02 0.04 -0.00 -0.04 3.93 3.95 2b5nD1 THR 698 H 0.02 -0.13 0.09 -0.55 8.28 7.71 2b5nD1 THR 698 HA 0.03 0.12 1.12 -0.75 4.39 4.90 2b5nD1 THR 698 HB 0.01 -0.07 -0.03 -0.04 4.32 4.19 2b5nD1 THR 698 HG23 0.01 0.08 -0.10 -0.04 1.22 1.17 2b5nD1 LEU 699 H 0.01 0.45 0.20 -0.55 8.37 8.48 2b5nD1 LEU 699 HA -0.02 0.25 1.00 -0.75 4.35 4.82 2b5nD1 LEU 699 HB2 -0.00 0.03 -0.04 -0.04 1.64 1.58 2b5nD1 LEU 699 HB3 0.01 -0.07 0.05 -0.04 1.64 1.59 2b5nD1 LEU 699 HG -0.05 -0.04 -0.53 -0.04 1.64 0.98 2b5nD1 LEU 699 HD13 -0.06 0.08 -0.13 -0.04 0.93 0.78 2b5nD1 LEU 699 HD23 -0.02 -0.02 -0.17 -0.04 0.89 0.64 2b5nD1 THR 700 H -0.05 0.84 0.28 -0.55 8.28 8.81 2b5nD1 THR 700 HA -0.05 0.19 1.14 -0.75 4.39 4.91 2b5nD1 THR 700 HB -0.04 -0.05 -0.00 -0.04 4.32 4.18 2b5nD1 THR 700 HG23 -0.05 0.02 -0.18 -0.04 1.22 0.97 2b5nD1 ILE 701 H -0.12 0.35 0.26 -0.55 8.25 8.18 2b5nD1 ILE 701 HA -0.18 0.30 1.03 -0.75 4.18 4.58 2b5nD1 ILE 701 HB -0.43 -0.09 0.04 -0.04 1.89 1.37 2b5nD1 ILE 701 HG12 -0.24 -0.08 -0.11 -0.04 1.49 1.02 2b5nD1 ILE 701 HG13 -0.59 0.01 -0.11 -0.04 1.21 0.47 2b5nD1 ILE 701 HG23 -0.57 0.01 -0.07 -0.04 0.93 0.27 2b5nD1 ILE 701 HD13 -0.17 0.02 -0.20 -0.04 0.88 0.49 2b5nD1 GLY 702 H -0.18 0.80 0.44 -0.55 8.43 8.95 2b5nD1 GLY 702 HA2 -0.35 0.22 0.70 -0.51 4.01 4.08 2b5nD1 GLY 702 HA3 -0.16 -0.05 0.12 -0.51 4.01 3.41 2b5nD1 THR 703 H -0.30 0.36 0.26 -0.55 8.28 8.05 2b5nD1 THR 703 HA -0.17 0.19 1.08 -0.75 4.39 4.74 2b5nD1 THR 703 HB -0.14 0.07 0.06 -0.04 4.32 4.27 2b5nD1 THR 703 HG23 -0.08 0.01 0.04 -0.04 1.22 1.15 2b5nD1 ILE 704 H -0.14 0.22 0.12 -0.55 8.25 7.91 2b5nD1 ILE 704 HA -0.01 0.20 0.79 -0.75 4.18 4.41 2b5nD1 ILE 704 HB -0.10 0.02 -0.06 -0.04 1.89 1.71 2b5nD1 ILE 704 HG12 -0.01 -0.13 -0.05 -0.04 1.49 1.27 2b5nD1 ILE 704 HG13 0.05 0.10 -0.09 -0.04 1.21 1.23 2b5nD1 ILE 704 HG23 -0.12 0.00 -0.11 -0.04 0.93 0.66 2b5nD1 ILE 704 HD13 0.08 -0.01 -0.15 -0.04 0.88 0.76 2b5nD1 ASP 705 H 0.01 0.37 0.23 -0.55 8.40 8.46 2b5nD1 ASP 705 HA -0.07 0.13 0.37 -0.75 4.63 4.30 2b5nD1 ASP 705 HB2 0.01 -0.13 0.22 -0.04 2.71 2.77 2b5nD1 ASP 705 HB3 0.00 0.05 -0.01 -0.04 2.70 2.70 2b5nD1 GLU 706 H -0.05 0.03 -0.02 -0.55 8.60 8.02 2b5nD1 GLU 706 HA -0.07 0.09 0.32 -0.75 4.29 3.88 2b5nD1 GLU 706 HB2 -0.05 -0.02 0.17 -0.04 2.09 2.15 2b5nD1 GLU 706 HB3 -0.05 0.23 0.01 -0.04 1.99 2.15 2b5nD1 GLU 706 HG2 -0.03 -0.08 -0.26 -0.04 2.34 1.93 2b5nD1 GLU 706 HG3 -0.04 0.04 -0.06 -0.04 2.34 2.24 2b5nD1 ILE 707 H -0.11 0.11 -0.08 -0.55 8.25 7.62 2b5nD1 ILE 707 HA -0.20 0.09 0.06 -0.75 4.18 3.38 2b5nD1 ILE 707 HB -0.28 -0.01 -0.06 -0.04 1.89 1.49 2b5nD1 ILE 707 HG12 -0.16 0.05 -0.07 -0.04 1.49 1.26 2b5nD1 ILE 707 HG13 -0.12 -0.07 -0.05 -0.04 1.21 0.94 2b5nD1 ILE 707 HG23 -1.08 0.02 -0.08 -0.04 0.93 -0.26 2b5nD1 ILE 707 HD13 -0.08 0.01 -0.16 -0.04 0.88 0.61