============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 58 rings ring int. center anis. iso. PHE 4 1.000 18.542 4.185 30.785 -99.200 -91.000 TRP 14 1.040 9.501 3.436 22.229 -99.200 -91.000 TRP6 14 1.020 9.488 3.994 24.531 -99.200 -91.000 HIS 27 0.900 11.143 0.342 42.647 -99.200 -91.000 TRP 36 1.040 26.629 -3.532 41.495 -99.200 -91.000 TRP6 36 1.020 24.671 -2.362 40.883 -99.200 -91.000 TYR 39 0.840 22.807 -1.961 35.963 -99.200 -91.000 PHE 66 1.000 27.318 -13.337 17.042 -99.200 -91.000 HIS 69 0.900 15.068 -11.521 11.398 -99.200 -91.000 TRP 86 1.040 31.521 -28.212 46.496 -99.200 -91.000 TRP6 86 1.020 30.890 -26.419 47.903 -99.200 -91.000 TRP 89 1.040 24.443 -34.276 50.872 -99.200 -91.000 TRP6 89 1.020 26.563 -34.232 49.808 -99.200 -91.000 HIS 91 0.900 18.277 -26.383 53.180 -99.200 -91.000 TRP 94 1.040 16.644 -8.763 32.759 -99.200 -91.000 TRP6 94 1.020 17.470 -8.193 30.625 -99.200 -91.000 TYR 96 0.840 9.455 -10.736 41.984 -99.200 -91.000 TYR 107 0.840 -9.274 -14.215 42.031 -99.200 -91.000 PHE 110 1.000 -7.933 -20.992 48.196 -99.200 -91.000 HIS 117 0.900 -15.528 -28.730 44.451 -99.200 -91.000 PHE 118 1.000 -17.848 -24.391 47.927 -99.200 -91.000 TYR 166 0.840 0.202 -9.483 51.451 -99.200 -91.000 PHE 209 1.000 -15.520 -24.589 61.623 -99.200 -91.000 HIS 221 0.900 8.718 -27.193 53.054 -99.200 -91.000 TYR 227 0.840 3.643 -29.489 61.234 -99.200 -91.000 TYR 248 0.840 11.432 -29.584 65.662 -99.200 -91.000 HIS 259 0.900 -2.058 -29.963 59.619 -99.200 -91.000 PHE 272 1.000 -7.409 -26.802 47.807 -99.200 -91.000 TYR 274 0.840 -2.335 -23.633 47.350 -99.200 -91.000 PHE 291 1.000 -0.239 -39.396 48.619 -99.200 -91.000 PHE 293 1.000 -5.838 -34.267 51.851 -99.200 -91.000 PHE 296 1.000 -1.469 -25.920 43.907 -99.200 -91.000 TYR 300 0.840 -9.609 -27.747 43.013 -99.200 -91.000 PHE 305 1.000 -0.853 -25.087 34.178 -99.200 -91.000 PHE 312 1.000 -1.367 -11.371 28.297 -99.200 -91.000 TRP 314 1.040 -1.326 -5.546 30.994 -99.200 -91.000 TRP6 314 1.020 -2.754 -7.263 31.724 -99.200 -91.000 TYR 325 0.840 -5.453 2.247 38.106 -99.200 -91.000 PHE 335 1.000 -10.237 -11.188 26.952 -99.200 -91.000 HIS 343 0.900 -15.009 -10.548 42.658 -99.200 -91.000 TRP 344 1.040 -6.944 -10.572 38.891 -99.200 -91.000 TRP6 344 1.020 -5.758 -10.680 40.923 -99.200 -91.000 PHE 353 1.000 -0.658 -0.601 39.589 -99.200 -91.000 TRP 362 1.040 -3.514 -17.819 35.744 -99.200 -91.000 TRP6 362 1.020 -3.250 -20.152 35.749 -99.200 -91.000 TYR 365 0.840 -4.572 -21.493 20.442 -99.200 -91.000 PHE 371 1.000 -5.189 -7.335 27.585 -99.200 -91.000 HIS 393 0.900 12.962 -18.404 32.842 -99.200 -91.000 TRP 400 1.040 7.052 -31.235 26.206 -99.200 -91.000 TRP6 400 1.020 5.714 -31.146 24.273 -99.200 -91.000 TRP 415 1.040 13.358 -9.856 27.362 -99.200 -91.000 TRP6 415 1.020 12.654 -7.589 27.384 -99.200 -91.000 HIS 419 0.900 17.672 -20.985 35.861 -99.200 -91.000 HIS 420 0.900 21.318 -26.859 32.491 -99.200 -91.000 TYR 427 0.840 22.267 -31.603 35.669 -99.200 -91.000 HIS 430 0.900 11.857 -24.225 35.181 -99.200 -91.000 HIS 461 0.900 -0.920 -29.552 29.977 -99.200 -91.000 TYR 466 0.840 -3.532 -34.394 31.630 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x87A1 VAL 7 HA 0.24 -0.08 0.17 -0.75 4.13 3.70 1x87A1 VAL 7 HB 0.06 -0.04 0.04 -0.04 2.12 2.13 1x87A1 VAL 7 HG13 0.14 0.02 -0.17 -0.04 0.97 0.92 1x87A1 VAL 7 HG23 0.11 0.00 0.03 -0.04 0.95 1.05 1x87A1 ARG 8 H 0.29 0.07 0.05 -0.55 8.46 8.32 1x87A1 ARG 8 HA -0.03 0.15 0.73 -0.75 4.34 4.43 1x87A1 ARG 8 HB2 -0.09 0.02 -0.06 -0.04 1.90 1.73 1x87A1 ARG 8 HB3 -0.12 0.00 0.04 -0.04 1.80 1.68 1x87A1 ARG 8 HG2 0.11 0.01 -0.05 -0.04 1.67 1.69 1x87A1 ARG 8 HG3 0.23 -0.03 0.05 -0.04 1.67 1.88 1x87A1 ARG 8 HD2 0.09 0.03 -0.04 -0.04 3.22 3.27 1x87A1 ARG 8 HD3 0.04 -0.02 -0.02 -0.04 3.22 3.17 1x87A1 PRO 9 HA -0.01 0.08 0.31 -0.51 4.44 4.31 1x87A1 PRO 9 HB2 -0.08 -0.01 -0.06 -0.04 2.28 2.08 1x87A1 PRO 9 HB3 -0.04 0.03 0.04 -0.04 2.02 2.02 1x87A1 PRO 9 HG2 -0.20 -0.01 0.10 -0.04 2.03 1.88 1x87A1 PRO 9 HG3 -0.09 0.00 0.07 -0.04 2.03 1.98 1x87A1 PRO 9 HD2 -0.17 0.02 0.21 -0.04 3.68 3.70 1x87A1 PRO 9 HD3 -0.07 0.24 0.24 -0.04 3.65 4.02 1x87A1 PHE 10 H 0.16 0.29 0.14 -0.55 8.34 8.37 1x87A1 PHE 10 HA 0.00 0.07 0.35 -0.75 4.62 4.29 1x87A1 PHE 10 HB2 -0.00 0.03 0.05 -0.04 3.15 3.19 1x87A1 PHE 10 HB3 -0.02 -0.04 0.04 -0.04 3.06 3.00 1x87A1 PHE 10 HD2 -0.03 -0.01 -0.07 -0.04 7.28 7.13 1x87A1 PHE 10 HE2 -0.04 -0.05 -0.07 -0.04 7.38 7.17 1x87A1 PHE 10 HZ -0.05 -0.06 -0.09 -0.04 7.32 7.09 1x87A1 ALA 11 H 0.10 0.26 0.09 -0.55 8.40 8.30 1x87A1 ALA 11 HA 0.12 0.22 0.81 -0.75 4.34 4.74 1x87A1 ALA 11 HB3 0.06 -0.00 -0.13 -0.04 1.41 1.30 1x87A1 GLY 12 H 0.10 0.26 0.15 -0.55 8.43 8.40 1x87A1 GLY 12 HA2 0.08 0.12 0.40 -0.51 4.01 4.10 1x87A1 GLY 12 HA3 0.08 -0.01 0.38 -0.51 4.01 3.96 1x87A1 THR 13 H 0.10 0.07 0.19 -0.55 8.28 8.09 1x87A1 THR 13 HA 0.19 0.16 0.39 -0.75 4.39 4.37 1x87A1 THR 13 HB 0.10 0.10 0.20 -0.04 4.32 4.68 1x87A1 THR 13 HG23 0.05 -0.01 0.04 -0.04 1.22 1.26 1x87A1 GLU 14 H 0.15 0.10 -0.17 -0.55 8.60 8.13 1x87A1 GLU 14 HA 0.19 0.16 0.85 -0.75 4.29 4.73 1x87A1 GLU 14 HB2 0.05 -0.01 -0.03 -0.04 2.09 2.06 1x87A1 GLU 14 HB3 0.02 0.07 -0.03 -0.04 1.99 2.01 1x87A1 GLU 14 HG2 0.07 0.04 -0.05 -0.04 2.34 2.37 1x87A1 GLU 14 HG3 0.08 -0.10 -0.07 -0.04 2.34 2.20 1x87A1 ARG 15 H -0.22 0.14 0.12 -0.55 8.46 7.95 1x87A1 ARG 15 HA -0.37 0.19 0.90 -0.75 4.34 4.31 1x87A1 ARG 15 HB2 -0.68 -0.07 -0.03 -0.04 1.90 1.08 1x87A1 ARG 15 HB3 -1.95 0.01 -0.07 -0.04 1.80 -0.24 1x87A1 ARG 15 HG2 -0.76 -0.02 0.03 -0.04 1.67 0.88 1x87A1 ARG 15 HG3 -0.41 0.08 -0.04 -0.04 1.67 1.26 1x87A1 ARG 15 HD2 -0.72 -0.03 -0.48 -0.04 3.22 1.95 1x87A1 ARG 15 HD3 -1.38 -0.08 -0.17 -0.04 3.22 1.55 1x87A1 ARG 16 H -0.07 0.12 0.14 -0.55 8.46 8.09 1x87A1 ARG 16 HA -0.04 0.14 0.77 -0.75 4.34 4.45 1x87A1 ARG 16 HB2 0.23 -0.01 0.09 -0.04 1.90 2.17 1x87A1 ARG 16 HB3 0.12 0.00 0.04 -0.04 1.80 1.92 1x87A1 ARG 16 HG2 0.04 0.00 -0.11 -0.04 1.67 1.56 1x87A1 ARG 16 HG3 0.16 0.04 0.01 -0.04 1.67 1.85 1x87A1 ARG 16 HD2 0.03 -0.02 0.02 -0.04 3.22 3.22 1x87A1 ARG 16 HD3 -0.00 -0.03 -0.01 -0.04 3.22 3.14 1x87A1 ALA 17 H -0.21 -0.06 0.03 -0.55 8.40 7.61 1x87A1 ALA 17 HA -0.12 0.26 0.65 -0.75 4.34 4.38 1x87A1 ALA 17 HB3 -0.20 0.02 0.03 -0.04 1.41 1.22 1x87A1 LYS 18 H -0.08 0.37 0.16 -0.55 8.42 8.31 1x87A1 LYS 18 HA -0.07 0.07 0.44 -0.75 4.32 4.00 1x87A1 LYS 18 HB2 -0.04 0.26 0.09 -0.04 1.87 2.14 1x87A1 LYS 18 HB3 -0.03 -0.16 0.03 -0.04 1.79 1.59 1x87A1 LYS 18 HG2 -0.02 -0.11 -0.01 -0.04 1.46 1.28 1x87A1 LYS 18 HG3 -0.03 -0.06 0.07 -0.04 1.46 1.40 1x87A1 LYS 18 HD2 -0.05 0.04 0.08 -0.04 1.69 1.72 1x87A1 LYS 18 HD3 -0.04 0.13 -0.11 -0.04 1.68 1.63 1x87A1 LYS 18 HE2 -0.02 -0.11 0.01 -0.04 2.99 2.83 1x87A1 LYS 18 HE3 -0.03 -0.00 0.04 -0.04 2.99 2.96 1x87A1 GLY 19 H -0.11 0.18 -0.26 -0.55 8.43 7.70 1x87A1 GLY 19 HA2 -0.06 0.18 0.53 -0.51 4.01 4.15 1x87A1 GLY 19 HA3 0.01 0.01 0.33 -0.51 4.01 3.85 1x87A1 TRP 20 H 0.23 0.21 0.16 -0.55 7.97 8.03 1x87A1 TRP 20 HA 0.03 0.12 0.43 -0.75 4.62 4.45 1x87A1 TRP 20 HB2 0.03 -0.01 0.14 -0.04 3.23 3.35 1x87A1 TRP 20 HB3 0.04 0.04 -0.02 -0.04 3.23 3.25 1x87A1 TRP 20 HD1 0.02 -0.01 0.05 -0.04 7.22 7.24 1x87A1 TRP 20 HE1 0.02 0.05 0.03 -0.04 10.20 10.25 1x87A1 TRP 20 HE3 0.04 -0.10 0.00 -0.04 7.59 7.49 1x87A1 TRP 20 HZ2 0.03 0.23 -0.03 -0.04 7.44 7.63 1x87A1 TRP 20 HZ3 0.04 0.05 -0.18 -0.04 7.13 7.01 1x87A1 TRP 20 HH2 0.03 0.19 -0.36 -0.04 7.19 7.02 1x87A1 ILE 21 H 0.21 0.10 -0.04 -0.55 8.25 7.97 1x87A1 ILE 21 HA 0.30 0.13 0.69 -0.75 4.18 4.55 1x87A1 ILE 21 HB 0.15 -0.01 0.11 -0.04 1.89 2.10 1x87A1 ILE 21 HG12 0.15 -0.01 0.09 -0.04 1.49 1.68 1x87A1 ILE 21 HG13 0.16 -0.15 0.05 -0.04 1.21 1.23 1x87A1 ILE 21 HG23 0.30 0.04 -0.06 -0.04 0.93 1.17 1x87A1 ILE 21 HD13 0.09 0.05 0.09 -0.04 0.88 1.07 1x87A1 GLN 22 H 0.08 0.05 -0.20 -0.55 8.47 7.86 1x87A1 GLN 22 HA 0.00 0.10 0.40 -0.75 4.36 4.12 1x87A1 GLN 22 HB2 -0.06 -0.06 0.10 -0.04 2.15 2.08 1x87A1 GLN 22 HB3 -0.09 0.22 0.08 -0.04 2.02 2.19 1x87A1 GLN 22 HG2 -0.03 0.21 0.02 -0.04 2.40 2.57 1x87A1 GLN 22 HG3 0.02 -0.01 -0.01 -0.04 2.39 2.35 1x87A1 GLN 22 HE21 0.01 -0.15 -0.28 -0.04 6.97 6.51 1x87A1 GLN 22 HE22 -0.01 0.52 -0.28 -0.04 7.69 7.89 1x87A1 GLU 23 H -0.04 0.38 -0.15 -0.55 8.60 8.24 1x87A1 GLU 23 HA -0.20 0.01 0.42 -0.75 4.29 3.76 1x87A1 GLU 23 HB2 -0.38 0.01 0.09 -0.04 2.09 1.77 1x87A1 GLU 23 HB3 0.01 0.04 0.10 -0.04 1.99 2.10 1x87A1 GLU 23 HG2 -0.73 0.05 -0.10 -0.04 2.34 1.52 1x87A1 GLU 23 HG3 0.05 0.07 -0.21 -0.04 2.34 2.21 1x87A1 ALA 24 H 0.26 0.45 -0.28 -0.55 8.40 8.29 1x87A1 ALA 24 HA 0.26 -0.01 0.38 -0.75 4.34 4.21 1x87A1 ALA 24 HB3 0.42 0.01 0.05 -0.04 1.41 1.85 1x87A1 ALA 25 H 0.12 0.48 -0.25 -0.55 8.40 8.21 1x87A1 ALA 25 HA -0.61 0.06 0.37 -0.75 4.34 3.41 1x87A1 ALA 25 HB3 -0.32 0.00 0.03 -0.04 1.41 1.08 1x87A1 LEU 26 H -0.25 0.41 -0.14 -0.55 8.37 7.84 1x87A1 LEU 26 HA -0.43 -0.04 0.43 -0.75 4.35 3.56 1x87A1 LEU 26 HB2 -0.41 0.15 0.14 -0.04 1.64 1.47 1x87A1 LEU 26 HB3 -0.72 -0.06 -0.05 -0.04 1.64 0.77 1x87A1 LEU 26 HG -0.41 0.11 0.02 -0.04 1.64 1.32 1x87A1 LEU 26 HD13 -0.80 -0.04 -0.12 -0.04 0.93 -0.07 1x87A1 LEU 26 HD23 -0.58 0.01 0.01 -0.04 0.89 0.29 1x87A1 ARG 27 H -0.04 0.47 -0.21 -0.55 8.46 8.13 1x87A1 ARG 27 HA 0.07 0.01 0.31 -0.75 4.34 3.98 1x87A1 ARG 27 HB2 0.13 0.06 0.14 -0.04 1.90 2.19 1x87A1 ARG 27 HB3 0.11 -0.06 0.13 -0.04 1.80 1.93 1x87A1 ARG 27 HG2 0.16 0.05 -0.03 -0.04 1.67 1.81 1x87A1 ARG 27 HG3 0.08 0.17 -0.01 -0.04 1.67 1.88 1x87A1 ARG 27 HD2 0.24 -0.07 -0.09 -0.04 3.22 3.26 1x87A1 ARG 27 HD3 0.17 0.05 -0.01 -0.04 3.22 3.39 1x87A1 LEU 29 HA -0.99 -0.12 0.29 -0.75 4.35 2.78 1x87A1 LEU 29 HB2 -1.76 0.00 0.06 -0.04 1.64 -0.09 1x87A1 LEU 29 HB3 -0.62 0.13 0.16 -0.04 1.64 1.26 1x87A1 LEU 29 HG -0.15 -0.01 -0.26 -0.04 1.64 1.17 1x87A1 LEU 29 HD13 -0.41 -0.03 -0.08 -0.04 0.93 0.36 1x87A1 LEU 29 HD23 -0.54 -0.02 -0.07 -0.04 0.89 0.22 1x87A1 ASN 30 H -0.10 0.67 -0.50 -0.55 8.53 8.05 1x87A1 ASN 30 HA 0.08 -0.04 0.46 -0.75 4.76 4.51 1x87A1 ASN 30 HB2 0.11 0.14 0.12 -0.04 2.88 3.21 1x87A1 ASN 30 HB3 0.14 -0.09 -0.02 -0.04 2.79 2.78 1x87A1 ASN 30 HD21 0.43 -0.02 0.02 -0.04 7.03 7.43 1x87A1 ASN 30 HD22 0.35 -0.13 0.01 -0.04 7.74 7.93 1x87A1 ASN 31 H 0.04 0.63 0.33 -0.55 8.53 8.99 1x87A1 ASN 31 HA 0.11 -0.06 0.45 -0.75 4.76 4.50 1x87A1 ASN 31 HB2 0.07 0.22 0.14 -0.04 2.88 3.26 1x87A1 ASN 31 HB3 0.10 0.07 -0.06 -0.04 2.79 2.86 1x87A1 ASN 31 HD21 0.01 0.05 0.01 -0.04 7.03 7.06 1x87A1 ASN 31 HD22 0.08 0.13 -0.12 -0.04 7.74 7.79 1x87A1 ASN 32 H 0.07 0.27 -0.30 -0.55 8.53 8.02 1x87A1 ASN 32 HA 0.19 0.06 0.45 -0.75 4.76 4.70 1x87A1 ASN 32 HB2 0.09 0.17 0.05 -0.04 2.88 3.15 1x87A1 ASN 32 HB3 0.13 -0.05 -0.08 -0.04 2.79 2.74 1x87A1 ASN 32 HD21 0.33 0.04 -0.44 -0.04 7.03 6.92 1x87A1 ASN 32 HD22 0.17 0.08 -0.05 -0.04 7.74 7.90 1x87A1 LEU 33 H 0.07 0.36 -0.36 -0.55 8.37 7.89 1x87A1 LEU 33 HA 0.04 0.09 0.67 -0.75 4.35 4.40 1x87A1 LEU 33 HB2 0.03 0.12 0.12 -0.04 1.64 1.87 1x87A1 LEU 33 HB3 0.01 -0.09 0.17 -0.04 1.64 1.69 1x87A1 LEU 33 HG -0.03 0.08 -0.03 -0.04 1.64 1.62 1x87A1 LEU 33 HD13 -0.24 -0.03 -0.02 -0.04 0.93 0.61 1x87A1 LEU 33 HD23 -0.14 -0.04 -0.01 -0.04 0.89 0.66 1x87A1 HIS 34 H 0.20 0.34 -0.55 -0.55 8.41 7.86 1x87A1 HIS 34 HA 0.06 0.14 0.66 -0.75 4.63 4.73 1x87A1 HIS 34 HB2 0.07 0.21 0.15 -0.04 3.26 3.64 1x87A1 HIS 34 HB3 0.08 -0.15 0.03 -0.04 3.20 3.12 1x87A1 HIS 34 HD2 0.05 0.08 -0.00 -0.04 6.97 7.06 1x87A1 HIS 34 HE1 0.05 0.02 0.04 -0.04 7.75 7.81 1x87A1 PRO 35 HA 0.01 0.13 0.42 -0.51 4.44 4.50 1x87A1 PRO 35 HB2 -0.04 0.02 -0.00 -0.04 2.28 2.22 1x87A1 PRO 35 HB3 -0.05 0.04 0.09 -0.04 2.02 2.06 1x87A1 PRO 35 HG2 -0.33 -0.04 0.13 -0.04 2.03 1.75 1x87A1 PRO 35 HG3 -0.18 0.06 0.10 -0.04 2.03 1.96 1x87A1 PRO 35 HD2 -1.27 0.06 0.24 -0.04 3.68 2.66 1x87A1 PRO 35 HD3 -0.25 0.27 0.24 -0.04 3.65 3.87 1x87A1 ASP 36 H 0.09 0.10 -0.04 -0.55 8.40 8.01 1x87A1 ASP 36 HA 0.13 0.11 0.47 -0.75 4.63 4.58 1x87A1 ASP 36 HB2 0.39 -0.09 0.03 -0.04 2.71 3.00 1x87A1 ASP 36 HB3 0.16 0.08 0.07 -0.04 2.70 2.97 1x87A1 VAL 37 H 0.38 0.04 -0.65 -0.55 8.24 7.46 1x87A1 VAL 37 HA 0.17 0.08 0.52 -0.75 4.13 4.16 1x87A1 VAL 37 HB 0.23 0.14 -0.01 -0.04 2.12 2.44 1x87A1 VAL 37 HG13 0.29 -0.01 -0.11 -0.04 0.97 1.10 1x87A1 VAL 37 HG23 0.03 -0.02 -0.36 -0.04 0.95 0.57 1x87A1 LYS 52 HA -0.03 -0.04 0.20 -0.75 4.32 3.69 1x87A1 LYS 52 HB2 -0.07 -0.04 0.05 -0.04 1.87 1.77 1x87A1 LYS 52 HB3 -0.06 0.17 -0.01 -0.04 1.79 1.85 1x87A1 LYS 52 HG2 -0.20 -0.08 -0.02 -0.04 1.46 1.12 1x87A1 LYS 52 HG3 -0.17 -0.06 0.09 -0.04 1.46 1.27 1x87A1 LYS 52 HD2 -0.19 0.02 -0.00 -0.04 1.69 1.48 1x87A1 LYS 52 HD3 -0.16 0.03 -0.02 -0.04 1.68 1.49 1x87A1 LYS 52 HE2 -0.60 -0.05 -0.05 -0.04 2.99 2.25 1x87A1 LYS 52 HE3 -0.55 -0.06 -0.20 -0.04 2.99 2.13 1x87A1 ALA 53 H -0.03 0.06 0.06 -0.55 8.40 7.95 1x87A1 ALA 53 HA 0.28 0.14 0.51 -0.75 4.34 4.52 1x87A1 ALA 53 HB3 0.07 -0.01 0.05 -0.04 1.41 1.47 1x87A1 ALA 54 H -0.03 0.08 -0.09 -0.55 8.40 7.81 1x87A1 ALA 54 HA 0.11 0.19 0.77 -0.75 4.34 4.66 1x87A1 ALA 54 HB3 0.04 -0.02 -0.06 -0.04 1.41 1.34 1x87A1 ARG 55 H 0.02 0.46 0.22 -0.55 8.46 8.62 1x87A1 ARG 55 HA -0.00 0.16 0.33 -0.75 4.34 4.08 1x87A1 ARG 55 HB2 0.02 0.10 0.01 -0.04 1.90 1.99 1x87A1 ARG 55 HB3 0.02 -0.18 0.07 -0.04 1.80 1.66 1x87A1 ARG 55 HG2 0.01 -0.08 0.00 -0.04 1.67 1.57 1x87A1 ARG 55 HG3 0.01 0.13 0.12 -0.04 1.67 1.89 1x87A1 ARG 55 HD2 0.02 -0.12 -0.02 -0.04 3.22 3.07 1x87A1 ARG 55 HD3 0.02 -0.06 0.02 -0.04 3.22 3.16 1x87A1 ASN 56 H -0.02 0.11 0.10 -0.55 8.53 8.17 1x87A1 ASN 56 HA -0.13 0.24 0.43 -0.75 4.76 4.55 1x87A1 ASN 56 HB2 0.07 -0.10 0.17 -0.04 2.88 2.99 1x87A1 ASN 56 HB3 0.02 0.25 0.07 -0.04 2.79 3.09 1x87A1 ASN 56 HD21 0.03 0.03 -0.06 -0.04 7.03 7.00 1x87A1 ASN 56 HD22 0.03 0.17 -0.15 -0.04 7.74 7.74 1x87A1 TRP 57 H 0.11 0.24 0.14 -0.55 7.97 7.92 1x87A1 TRP 57 HA 0.09 0.12 0.42 -0.75 4.62 4.49 1x87A1 TRP 57 HB2 0.02 -0.02 0.12 -0.04 3.23 3.32 1x87A1 TRP 57 HB3 0.04 0.05 0.06 -0.04 3.23 3.34 1x87A1 TRP 57 HD1 -0.00 -0.03 0.07 -0.04 7.22 7.22 1x87A1 TRP 57 HE1 -0.04 0.04 0.02 -0.04 10.20 10.17 1x87A1 TRP 57 HE3 -0.08 -0.08 0.05 -0.04 7.59 7.45 1x87A1 TRP 57 HZ2 -0.11 0.03 0.01 -0.04 7.44 7.33 1x87A1 TRP 57 HZ3 -0.79 0.06 0.00 -0.04 7.13 6.36 1x87A1 TRP 57 HH2 -0.26 0.10 0.01 -0.04 7.19 7.00 1x87A1 GLU 58 H 0.17 0.06 -0.27 -0.55 8.60 8.02 1x87A1 GLU 58 HA 0.15 0.12 0.51 -0.75 4.29 4.32 1x87A1 GLU 58 HB2 0.11 -0.03 0.09 -0.04 2.09 2.22 1x87A1 GLU 58 HB3 0.08 0.04 -0.00 -0.04 1.99 2.06 1x87A1 GLU 58 HG2 0.08 0.01 0.04 -0.04 2.34 2.43 1x87A1 GLU 58 HG3 0.06 0.02 0.01 -0.04 2.34 2.39 1x87A1 CYS 59 H 0.07 0.05 -0.08 -0.55 8.50 7.99 1x87A1 CYS 59 HA 0.04 0.10 0.65 -0.75 4.58 4.61 1x87A1 CYS 59 HB2 0.03 -0.17 0.27 -0.04 2.97 3.06 1x87A1 CYS 59 HB3 0.03 0.22 0.29 -0.04 2.97 3.48 1x87A1 TYR 60 H 0.12 0.51 -0.01 -0.55 8.29 8.36 1x87A1 TYR 60 HA -0.05 0.07 0.45 -0.75 4.56 4.28 1x87A1 TYR 60 HB2 -0.25 -0.02 0.02 -0.04 3.06 2.78 1x87A1 TYR 60 HB3 -0.02 0.00 0.13 -0.04 2.98 3.05 1x87A1 TYR 60 HD2 0.09 0.01 -0.10 -0.04 7.15 7.11 1x87A1 TYR 60 HE2 0.09 0.04 -0.08 -0.04 6.85 6.85 1x87A1 GLU 61 H 0.20 0.39 -0.27 -0.55 8.60 8.37 1x87A1 GLU 61 HA -0.06 0.05 0.40 -0.75 4.29 3.92 1x87A1 GLU 61 HB2 0.11 0.06 0.16 -0.04 2.09 2.37 1x87A1 GLU 61 HB3 0.07 -0.05 0.05 -0.04 1.99 2.02 1x87A1 GLU 61 HG2 0.42 0.18 0.13 -0.04 2.34 3.03 1x87A1 GLU 61 HG3 0.19 -0.06 0.04 -0.04 2.34 2.47 1x87A1 ALA 62 H 0.01 0.42 -0.07 -0.55 8.40 8.22 1x87A1 ALA 62 HA -0.02 -0.00 0.54 -0.75 4.34 4.10 1x87A1 ALA 62 HB3 -0.00 0.02 0.16 -0.04 1.41 1.54 1x87A1 ILE 63 H -0.08 0.58 -0.13 -0.55 8.25 8.07 1x87A1 ILE 63 HA -0.06 -0.01 0.40 -0.75 4.18 3.76 1x87A1 ILE 63 HB -0.19 0.09 0.14 -0.04 1.89 1.88 1x87A1 ILE 63 HG12 0.04 -0.08 -0.05 -0.04 1.49 1.35 1x87A1 ILE 63 HG13 -0.00 0.13 0.09 -0.04 1.21 1.38 1x87A1 ILE 63 HG23 -0.10 0.00 -0.16 -0.04 0.93 0.63 1x87A1 ILE 63 HD13 0.12 -0.00 -0.14 -0.04 0.88 0.82 1x87A1 VAL 64 H -0.33 0.52 -0.06 -0.55 8.24 7.83 1x87A1 VAL 64 HA -0.29 0.04 0.40 -0.75 4.13 3.52 1x87A1 VAL 64 HB -0.24 0.05 0.18 -0.04 2.12 2.06 1x87A1 VAL 64 HG13 0.00 -0.02 -0.12 -0.04 0.97 0.80 1x87A1 VAL 64 HG23 -0.66 0.04 0.05 -0.04 0.95 0.34 1x87A1 ASP 65 H -0.09 0.74 -0.03 -0.55 8.40 8.46 1x87A1 ASP 65 HA -0.04 -0.02 0.42 -0.75 4.63 4.25 1x87A1 ASP 65 HB2 -0.04 0.07 0.20 -0.04 2.71 2.90 1x87A1 ASP 65 HB3 -0.03 -0.07 -0.05 -0.04 2.70 2.52 1x87A1 THR 66 H -0.07 0.72 -0.17 -0.55 8.28 8.21 1x87A1 THR 66 HA -0.05 -0.05 0.43 -0.75 4.39 3.97 1x87A1 THR 66 HB -0.06 0.09 0.14 -0.04 4.32 4.45 1x87A1 THR 66 HG23 -0.04 -0.04 -0.09 -0.04 1.22 1.02 1x87A1 LEU 67 H -0.12 0.75 -0.06 -0.55 8.37 8.39 1x87A1 LEU 67 HA -0.09 -0.02 0.42 -0.75 4.35 3.91 1x87A1 LEU 67 HB2 -0.23 0.10 0.13 -0.04 1.64 1.60 1x87A1 LEU 67 HB3 -0.20 -0.04 0.02 -0.04 1.64 1.38 1x87A1 LEU 67 HG -0.11 0.05 0.02 -0.04 1.64 1.55 1x87A1 LEU 67 HD13 -0.29 -0.02 -0.21 -0.04 0.93 0.37 1x87A1 LEU 67 HD23 -0.07 -0.02 -0.02 -0.04 0.89 0.74 1x87A1 LEU 68 H -0.12 0.53 -0.21 -0.55 8.37 8.02 1x87A1 LEU 68 HA -0.13 -0.07 0.48 -0.75 4.35 3.88 1x87A1 LEU 68 HB2 -0.05 0.12 0.13 -0.04 1.64 1.81 1x87A1 LEU 68 HB3 -0.03 -0.04 -0.00 -0.04 1.64 1.52 1x87A1 LEU 68 HG -0.17 0.12 0.01 -0.04 1.64 1.57 1x87A1 LEU 68 HD13 0.11 -0.02 -0.08 -0.04 0.93 0.90 1x87A1 LEU 68 HD23 -0.03 -0.02 -0.14 -0.04 0.89 0.66 1x87A1 ARG 69 H -0.06 0.37 -0.19 -0.55 8.46 8.03 1x87A1 ARG 69 HA -0.04 0.09 0.67 -0.75 4.34 4.31 1x87A1 ARG 69 HB2 -0.03 -0.10 0.05 -0.04 1.90 1.78 1x87A1 ARG 69 HB3 -0.03 -0.06 0.04 -0.04 1.80 1.71 1x87A1 ARG 69 HG2 -0.04 0.20 0.09 -0.04 1.67 1.89 1x87A1 ARG 69 HG3 -0.04 0.28 0.13 -0.04 1.67 2.00 1x87A1 ARG 69 HD2 -0.03 -0.08 -0.04 -0.04 3.22 3.04 1x87A1 ARG 69 HD3 -0.03 -0.04 -0.08 -0.04 3.22 3.03 1x87A1 LEU 70 H -0.05 0.33 -0.21 -0.55 8.37 7.90 1x87A1 LEU 70 HA -0.02 -0.10 0.38 -0.75 4.35 3.85 1x87A1 LEU 70 HB2 -0.04 0.21 0.12 -0.04 1.64 1.89 1x87A1 LEU 70 HB3 -0.03 -0.05 0.10 -0.04 1.64 1.62 1x87A1 LEU 70 HG -0.02 -0.05 -0.10 -0.04 1.64 1.43 1x87A1 LEU 70 HD13 0.01 0.04 -0.05 -0.04 0.93 0.89 1x87A1 LEU 70 HD23 -0.00 -0.02 -0.19 -0.04 0.89 0.63 1x87A1 GLU 71 H -0.01 0.04 0.18 -0.55 8.60 8.26 1x87A1 GLU 71 HA -0.01 0.16 0.63 -0.75 4.29 4.31 1x87A1 GLU 71 HB2 0.01 -0.05 0.01 -0.04 2.09 2.02 1x87A1 GLU 71 HB3 0.01 -0.11 0.10 -0.04 1.99 1.95 1x87A1 GLU 71 HG2 -0.01 0.10 0.10 -0.04 2.34 2.49 1x87A1 GLU 71 HG3 0.00 -0.03 0.03 -0.04 2.34 2.30 1x87A1 ASN 72 H 0.01 0.14 0.13 -0.55 8.53 8.27 1x87A1 ASN 72 HA 0.03 0.16 0.40 -0.75 4.76 4.59 1x87A1 ASN 72 HB2 0.02 -0.04 0.12 -0.04 2.88 2.94 1x87A1 ASN 72 HB3 0.03 0.03 0.14 -0.04 2.79 2.96 1x87A1 ASN 72 HD21 0.03 0.11 0.10 -0.04 7.03 7.22 1x87A1 ASN 72 HD22 0.03 -0.03 0.08 -0.04 7.74 7.77 1x87A1 ASP 73 H 0.02 -0.01 -0.49 -0.55 8.40 7.37 1x87A1 ASP 73 HA 0.02 0.24 0.47 -0.75 4.63 4.61 1x87A1 ASP 73 HB2 0.06 0.05 0.01 -0.04 2.71 2.79 1x87A1 ASP 73 HB3 0.04 -0.02 -0.11 -0.04 2.70 2.57 1x87A1 GLU 74 H 0.02 0.52 -0.20 -0.55 8.60 8.38 1x87A1 GLU 74 HA 0.04 0.14 0.99 -0.75 4.29 4.71 1x87A1 GLU 74 HB2 0.01 0.04 0.04 -0.04 2.09 2.13 1x87A1 GLU 74 HB3 0.01 0.03 -0.06 -0.04 1.99 1.93 1x87A1 GLU 74 HG2 0.02 0.02 -0.20 -0.04 2.34 2.14 1x87A1 GLU 74 HG3 0.02 -0.10 -0.35 -0.04 2.34 1.87 1x87A1 THR 75 H 0.07 0.49 0.29 -0.55 8.28 8.58 1x87A1 THR 75 HA 0.04 0.39 0.96 -0.75 4.39 5.03 1x87A1 THR 75 HB 0.09 -0.14 -0.03 -0.04 4.32 4.20 1x87A1 THR 75 HG23 0.05 -0.02 -0.41 -0.04 1.22 0.79 1x87A1 LEU 76 H 0.04 0.80 0.38 -0.55 8.37 9.03 1x87A1 LEU 76 HA 0.02 0.18 1.04 -0.75 4.35 4.84 1x87A1 LEU 76 HB2 -0.00 -0.04 0.04 -0.04 1.64 1.60 1x87A1 LEU 76 HB3 0.02 0.08 0.17 -0.04 1.64 1.87 1x87A1 LEU 76 HG 0.02 -0.03 -0.36 -0.04 1.64 1.23 1x87A1 LEU 76 HD13 -0.01 0.01 0.02 -0.04 0.93 0.90 1x87A1 LEU 76 HD23 0.01 -0.01 -0.09 -0.04 0.89 0.76 1x87A1 LEU 77 H 0.04 0.54 0.37 -0.55 8.37 8.77 1x87A1 LEU 77 HA 0.03 0.31 1.03 -0.75 4.35 4.97 1x87A1 LEU 77 HB2 0.07 -0.17 0.14 -0.04 1.64 1.64 1x87A1 LEU 77 HB3 0.06 0.03 -0.00 -0.04 1.64 1.69 1x87A1 LEU 77 HG 0.22 0.02 -0.15 -0.04 1.64 1.69 1x87A1 LEU 77 HD13 0.17 -0.01 -0.10 -0.04 0.93 0.95 1x87A1 LEU 77 HD23 0.09 0.02 -0.27 -0.04 0.89 0.70 1x87A1 ILE 78 H -0.01 0.72 0.38 -0.55 8.25 8.79 1x87A1 ILE 78 HA 0.01 0.22 0.75 -0.75 4.18 4.41 1x87A1 ILE 78 HB -0.08 -0.01 0.16 -0.04 1.89 1.92 1x87A1 ILE 78 HG12 -0.01 0.04 -0.27 -0.04 1.49 1.21 1x87A1 ILE 78 HG13 0.03 0.08 -0.16 -0.04 1.21 1.11 1x87A1 ILE 78 HG23 -0.00 -0.03 -0.26 -0.04 0.93 0.60 1x87A1 ILE 78 HD13 0.06 0.02 -0.30 -0.04 0.88 0.63 1x87A1 GLN 79 H 0.01 0.68 0.24 -0.55 8.47 8.85 1x87A1 GLN 79 HA -0.00 0.31 1.02 -0.75 4.36 4.93 1x87A1 GLN 79 HB2 0.02 -0.02 -0.00 -0.04 2.15 2.10 1x87A1 GLN 79 HB3 0.01 0.00 0.19 -0.04 2.02 2.19 1x87A1 GLN 79 HG2 0.00 0.08 0.06 -0.04 2.40 2.50 1x87A1 GLN 79 HG3 0.01 -0.03 0.01 -0.04 2.39 2.34 1x87A1 GLN 79 HE21 0.01 -0.02 -0.06 -0.04 6.97 6.86 1x87A1 GLN 79 HE22 0.00 0.01 -0.08 -0.04 7.69 7.58 1x87A1 SER 80 H -0.01 0.61 0.25 -0.55 8.46 8.77 1x87A1 SER 80 HA 0.00 -0.02 0.44 -0.75 4.49 4.16 1x87A1 SER 80 HB2 0.01 0.07 -0.10 -0.04 3.95 3.89 1x87A1 SER 80 HB3 0.01 0.07 0.27 -0.04 3.93 4.23 1x87A1 GLY 81 H 0.01 0.08 -0.27 -0.55 8.43 7.71 1x87A1 GLY 81 HA2 0.07 0.17 0.21 -0.51 4.01 3.95 1x87A1 GLY 81 HA3 0.04 0.09 0.26 -0.51 4.01 3.88 1x87A1 LYS 82 H 0.02 0.28 -0.39 -0.55 8.42 7.77 1x87A1 LYS 82 HA 0.03 0.12 0.97 -0.75 4.32 4.69 1x87A1 LYS 82 HB2 0.02 -0.03 -0.06 -0.04 1.87 1.76 1x87A1 LYS 82 HB3 0.02 0.17 0.09 -0.04 1.79 2.02 1x87A1 LYS 82 HG2 0.02 0.00 -0.60 -0.04 1.46 0.84 1x87A1 LYS 82 HG3 0.02 -0.02 -0.05 -0.04 1.46 1.37 1x87A1 LYS 82 HD2 0.02 -0.02 -0.03 -0.04 1.69 1.62 1x87A1 LYS 82 HD3 0.02 -0.01 -0.07 -0.04 1.68 1.57 1x87A1 LYS 82 HE2 0.01 0.07 -0.07 -0.04 2.99 2.97 1x87A1 LYS 82 HE3 0.02 -0.04 -0.04 -0.04 2.99 2.89 1x87A1 PRO 83 HA 0.02 0.28 0.71 -0.51 4.44 4.93 1x87A1 PRO 83 HB2 -0.01 0.03 -0.01 -0.04 2.28 2.26 1x87A1 PRO 83 HB3 0.01 0.05 0.00 -0.04 2.02 2.04 1x87A1 PRO 83 HG2 -0.00 0.01 0.12 -0.04 2.03 2.11 1x87A1 PRO 83 HG3 -0.01 0.03 -0.02 -0.04 2.03 1.99 1x87A1 PRO 83 HD2 0.02 0.04 0.23 -0.04 3.68 3.92 1x87A1 PRO 83 HD3 0.03 0.18 0.27 -0.04 3.65 4.08 1x87A1 VAL 84 H 0.01 0.49 0.40 -0.55 8.24 8.59 1x87A1 VAL 84 HA -0.00 0.15 0.76 -0.75 4.13 4.28 1x87A1 VAL 84 HB 0.02 -0.04 0.07 -0.04 2.12 2.13 1x87A1 VAL 84 HG13 0.02 0.03 -0.08 -0.04 0.97 0.89 1x87A1 VAL 84 HG23 0.04 0.02 -0.07 -0.04 0.95 0.90 1x87A1 ALA 85 H -0.01 0.26 0.26 -0.55 8.40 8.36 1x87A1 ALA 85 HA -0.14 0.10 0.51 -0.75 4.34 4.06 1x87A1 ALA 85 HB3 -0.16 0.03 -0.07 -0.04 1.41 1.17 1x87A1 VAL 86 H -0.26 0.22 0.18 -0.55 8.24 7.83 1x87A1 VAL 86 HA -0.05 0.40 0.91 -0.75 4.13 4.64 1x87A1 VAL 86 HB -0.12 -0.06 0.09 -0.04 2.12 1.99 1x87A1 VAL 86 HG13 -0.03 0.00 -0.19 -0.04 0.97 0.71 1x87A1 VAL 86 HG23 -0.05 -0.01 -0.12 -0.04 0.95 0.73 1x87A1 PHE 87 H 0.12 0.62 0.27 -0.55 8.34 8.80 1x87A1 PHE 87 HA 0.00 0.11 0.91 -0.75 4.62 4.89 1x87A1 PHE 87 HB2 0.00 0.03 -0.02 -0.04 3.15 3.13 1x87A1 PHE 87 HB3 0.01 0.13 -0.06 -0.04 3.06 3.10 1x87A1 PHE 87 HD2 0.00 0.01 -0.08 -0.04 7.28 7.18 1x87A1 PHE 87 HE2 0.00 -0.02 -0.06 -0.04 7.38 7.26 1x87A1 PHE 87 HZ 0.00 -0.02 -0.04 -0.04 7.32 7.22 1x87A1 ARG 88 H 0.16 0.09 0.15 -0.55 8.46 8.31 1x87A1 ARG 88 HA 0.07 0.12 0.71 -0.75 4.34 4.49 1x87A1 ARG 88 HB2 0.06 -0.05 0.13 -0.04 1.90 1.99 1x87A1 ARG 88 HB3 0.09 -0.07 0.21 -0.04 1.80 1.99 1x87A1 ARG 88 HG2 0.07 0.16 -0.20 -0.04 1.67 1.66 1x87A1 ARG 88 HG3 0.05 0.01 0.03 -0.04 1.67 1.72 1x87A1 ARG 88 HD2 0.04 0.00 0.01 -0.04 3.22 3.23 1x87A1 ARG 88 HD3 0.04 -0.05 0.02 -0.04 3.22 3.19 1x87A1 THR 89 H 0.06 0.56 0.12 -0.55 8.28 8.47 1x87A1 THR 89 HA 0.09 0.10 0.69 -0.75 4.39 4.52 1x87A1 THR 89 HB -0.05 -0.02 0.09 -0.04 4.32 4.29 1x87A1 THR 89 HG23 0.05 0.01 -0.27 -0.04 1.22 0.97 1x87A1 HIS 90 H -0.17 0.37 0.13 -0.55 8.41 8.20 1x87A1 HIS 90 HA 0.03 0.10 0.63 -0.75 4.63 4.64 1x87A1 HIS 90 HB2 0.02 -0.03 0.14 -0.04 3.26 3.35 1x87A1 HIS 90 HB3 0.02 0.13 -0.14 -0.04 3.20 3.17 1x87A1 HIS 90 HD2 0.01 -0.00 -0.17 -0.04 6.97 6.76 1x87A1 HIS 90 HE1 0.01 0.18 -0.28 -0.04 7.75 7.62 1x87A1 PRO 91 HA 0.03 0.48 0.56 -0.51 4.44 5.00 1x87A1 PRO 91 HB2 0.07 -0.01 0.03 -0.04 2.28 2.34 1x87A1 PRO 91 HB3 0.05 -0.00 0.13 -0.04 2.02 2.16 1x87A1 PRO 91 HG2 0.07 0.00 0.09 -0.04 2.03 2.15 1x87A1 PRO 91 HG3 0.06 0.00 0.05 -0.04 2.03 2.10 1x87A1 PRO 91 HD2 0.17 0.09 0.22 -0.04 3.68 4.11 1x87A1 PRO 91 HD3 0.11 0.12 0.24 -0.04 3.65 4.07 1x87A1 ASP 92 H 0.27 -0.01 -0.27 -0.55 8.40 7.84 1x87A1 ASP 92 HA 0.04 0.18 0.77 -0.75 4.63 4.86 1x87A1 ASP 92 HB2 0.30 -0.05 -0.01 -0.04 2.71 2.91 1x87A1 ASP 92 HB3 0.11 0.11 0.10 -0.04 2.70 2.99 1x87A1 ALA 93 H -0.46 0.23 -0.23 -0.55 8.40 7.39 1x87A1 ALA 93 HA -0.16 0.17 0.70 -0.75 4.34 4.31 1x87A1 ALA 93 HB3 -0.41 -0.03 0.05 -0.04 1.41 0.98 1x87A1 PRO 94 HA 0.06 0.21 0.61 -0.51 4.44 4.81 1x87A1 PRO 94 HB2 0.08 -0.10 -0.21 -0.04 2.28 2.01 1x87A1 PRO 94 HB3 0.10 0.01 -0.29 -0.04 2.02 1.79 1x87A1 PRO 94 HG2 0.03 -0.11 0.00 -0.04 2.03 1.91 1x87A1 PRO 94 HG3 0.02 0.07 0.05 -0.04 2.03 2.13 1x87A1 PRO 94 HD2 -0.03 -0.07 0.15 -0.04 3.68 3.70 1x87A1 PRO 94 HD3 -0.01 0.36 0.26 -0.04 3.65 4.21 1x87A1 ARG 95 H 0.16 0.39 0.34 -0.55 8.46 8.79 1x87A1 ARG 95 HA 0.05 0.27 0.80 -0.75 4.34 4.71 1x87A1 ARG 95 HB2 0.17 0.01 0.06 -0.04 1.90 2.09 1x87A1 ARG 95 HB3 0.07 -0.07 0.07 -0.04 1.80 1.83 1x87A1 ARG 95 HG2 0.09 0.14 0.07 -0.04 1.67 1.93 1x87A1 ARG 95 HG3 0.12 -0.26 0.00 -0.04 1.67 1.49 1x87A1 ARG 95 HD2 0.05 -0.13 0.03 -0.04 3.22 3.14 1x87A1 ARG 95 HD3 0.04 -0.04 -0.02 -0.04 3.22 3.16 1x87A1 VAL 96 H 0.19 0.36 0.13 -0.55 8.24 8.37 1x87A1 VAL 96 HA 0.04 0.28 0.97 -0.75 4.13 4.66 1x87A1 VAL 96 HB 0.01 -0.01 0.06 -0.04 2.12 2.14 1x87A1 VAL 96 HG13 -0.09 -0.01 -0.17 -0.04 0.97 0.66 1x87A1 VAL 96 HG23 0.03 -0.01 -0.24 -0.04 0.95 0.69 1x87A1 LEU 97 H 0.03 0.60 0.30 -0.55 8.37 8.76 1x87A1 LEU 97 HA 0.04 0.20 0.94 -0.75 4.35 4.77 1x87A1 LEU 97 HB2 0.03 -0.06 0.13 -0.04 1.64 1.69 1x87A1 LEU 97 HB3 0.02 -0.02 0.01 -0.04 1.64 1.61 1x87A1 LEU 97 HG 0.04 0.01 -0.31 -0.04 1.64 1.35 1x87A1 LEU 97 HD13 0.02 -0.02 -0.10 -0.04 0.93 0.79 1x87A1 LEU 97 HD23 0.03 0.04 -0.00 -0.04 0.89 0.92 1x87A1 ILE 98 H -0.01 0.70 0.37 -0.55 8.25 8.76 1x87A1 ILE 98 HA -0.07 0.13 1.02 -0.75 4.18 4.50 1x87A1 ILE 98 HB -0.11 0.04 0.19 -0.04 1.89 1.96 1x87A1 ILE 98 HG12 -0.43 -0.03 -0.12 -0.04 1.49 0.87 1x87A1 ILE 98 HG13 -0.25 -0.09 -0.51 -0.04 1.21 0.32 1x87A1 ILE 98 HG23 -0.16 -0.01 -0.19 -0.04 0.93 0.53 1x87A1 ILE 98 HD13 -0.89 0.04 -0.18 -0.04 0.88 -0.19 1x87A1 ALA 99 H -0.02 0.74 0.37 -0.55 8.40 8.94 1x87A1 ALA 99 HA 0.01 0.23 1.11 -0.75 4.34 4.93 1x87A1 ALA 99 HB3 -0.01 -0.01 0.08 -0.04 1.41 1.43 1x87A1 ASN 100 H 0.00 0.73 0.37 -0.55 8.53 9.08 1x87A1 ASN 100 HA -0.02 -0.05 1.07 -0.75 4.76 5.00 1x87A1 ASN 100 HB2 0.07 0.05 0.05 -0.04 2.88 3.01 1x87A1 ASN 100 HB3 0.04 0.10 0.01 -0.04 2.79 2.89 1x87A1 ASN 100 HD21 -0.06 0.08 -0.10 -0.04 7.03 6.91 1x87A1 ASN 100 HD22 0.02 0.06 -0.10 -0.04 7.74 7.68 1x87A1 SER 101 H -0.05 0.21 0.27 -0.55 8.46 8.34 1x87A1 SER 101 HA -0.26 0.36 1.05 -0.75 4.49 4.89 1x87A1 SER 101 HB2 -0.02 -0.04 0.09 -0.04 3.95 3.94 1x87A1 SER 101 HB3 -0.05 -0.02 -0.00 -0.04 3.93 3.82 1x87A1 ASN 102 H -0.21 0.67 0.19 -0.55 8.53 8.64 1x87A1 ASN 102 HA -0.02 0.14 0.74 -0.75 4.76 4.86 1x87A1 ASN 102 HB2 0.18 -0.04 0.09 -0.04 2.88 3.06 1x87A1 ASN 102 HB3 0.04 -0.00 0.14 -0.04 2.79 2.93 1x87A1 ASN 102 HD21 0.04 0.04 0.02 -0.04 7.03 7.09 1x87A1 ASN 102 HD22 0.02 -0.01 0.07 -0.04 7.74 7.77 1x87A1 LEU 103 H -0.06 0.12 -0.02 -0.55 8.37 7.86 1x87A1 LEU 103 HA -0.12 0.45 0.85 -0.75 4.35 4.78 1x87A1 LEU 103 HB2 -0.04 -0.06 0.04 -0.04 1.64 1.54 1x87A1 LEU 103 HB3 -0.04 0.01 -0.03 -0.04 1.64 1.54 1x87A1 LEU 103 HG -0.08 -0.09 -0.14 -0.04 1.64 1.29 1x87A1 LEU 103 HD13 0.03 -0.02 -0.07 -0.04 0.93 0.83 1x87A1 LEU 103 HD23 -0.11 0.01 -0.28 -0.04 0.89 0.48 1x87A1 VAL 104 H -0.17 0.59 0.22 -0.55 8.24 8.34 1x87A1 VAL 104 HA -0.21 0.15 0.86 -0.75 4.13 4.17 1x87A1 VAL 104 HB -0.26 0.01 -0.01 -0.04 2.12 1.82 1x87A1 VAL 104 HG13 -0.14 0.03 -0.10 -0.04 0.97 0.71 1x87A1 VAL 104 HG23 -0.28 0.04 -0.27 -0.04 0.95 0.40 1x87A1 PRO 105 HA -0.15 0.05 0.49 -0.51 4.44 4.33 1x87A1 PRO 105 HB2 -0.54 -0.12 0.02 -0.04 2.28 1.60 1x87A1 PRO 105 HB3 -0.03 0.07 0.10 -0.04 2.02 2.11 1x87A1 PRO 105 HG2 -1.54 -0.06 0.05 -0.04 2.03 0.43 1x87A1 PRO 105 HG3 -0.24 0.08 0.07 -0.04 2.03 1.90 1x87A1 PRO 105 HD2 -0.46 0.13 0.22 -0.04 3.68 3.54 1x87A1 PRO 105 HD3 -0.21 0.27 0.16 -0.04 3.65 3.83 1x87A1 ALA 106 H -0.08 0.09 0.16 -0.55 8.40 8.03 1x87A1 ALA 106 HA -0.25 0.31 0.39 -0.75 4.34 4.04 1x87A1 ALA 106 HB3 0.01 -0.02 0.09 -0.04 1.41 1.45 1x87A1 TRP 107 H 0.21 0.06 -0.14 -0.55 7.97 7.55 1x87A1 TRP 107 HA 0.42 0.05 0.31 -0.75 4.62 4.64 1x87A1 TRP 107 HB2 0.17 0.03 0.06 -0.04 3.23 3.44 1x87A1 TRP 107 HB3 0.13 -0.03 0.09 -0.04 3.23 3.38 1x87A1 TRP 107 HD1 0.04 -0.05 0.02 -0.04 7.22 7.19 1x87A1 TRP 107 HE1 0.02 0.02 0.00 -0.04 10.20 10.20 1x87A1 TRP 107 HE3 0.11 -0.01 -0.32 -0.04 7.59 7.32 1x87A1 TRP 107 HZ2 0.02 0.01 -0.00 -0.04 7.44 7.43 1x87A1 TRP 107 HZ3 0.04 0.01 -0.06 -0.04 7.13 7.08 1x87A1 TRP 107 HH2 0.02 0.02 -0.01 -0.04 7.19 7.18 1x87A1 ALA 108 H -0.90 0.31 -0.55 -0.55 8.40 6.71 1x87A1 ALA 108 HA -0.20 0.06 0.57 -0.75 4.34 4.01 1x87A1 ALA 108 HB3 -1.07 0.02 0.06 -0.04 1.41 0.38 1x87A1 THR 109 H -0.50 0.59 -0.28 -0.55 8.28 7.53 1x87A1 THR 109 HA -0.38 0.09 0.18 -0.75 4.39 3.52 1x87A1 THR 109 HB -1.64 -0.10 0.11 -0.04 4.32 2.64 1x87A1 THR 109 HG23 -0.55 -0.01 -0.07 -0.04 1.22 0.55 1x87A1 TRP 110 H -0.06 0.14 -0.19 -0.55 7.97 7.32 1x87A1 TRP 110 HA 0.01 0.06 0.31 -0.75 4.62 4.24 1x87A1 TRP 110 HB2 0.02 0.03 0.01 -0.04 3.23 3.25 1x87A1 TRP 110 HB3 0.02 -0.04 0.10 -0.04 3.23 3.28 1x87A1 TRP 110 HD1 0.02 -0.00 0.00 -0.04 7.22 7.20 1x87A1 TRP 110 HE1 0.02 -0.01 -0.01 -0.04 10.20 10.16 1x87A1 TRP 110 HE3 0.06 0.13 0.04 -0.04 7.59 7.79 1x87A1 TRP 110 HZ2 0.03 -0.03 -0.01 -0.04 7.44 7.38 1x87A1 TRP 110 HZ3 0.13 -0.05 0.07 -0.04 7.13 7.24 1x87A1 TRP 110 HH2 0.06 -0.07 -0.06 -0.04 7.19 7.08 1x87A1 ASP 111 H 0.06 0.27 -0.49 -0.55 8.40 7.69 1x87A1 ASP 111 HA -0.10 -0.03 0.55 -0.75 4.63 4.30 1x87A1 ASP 111 HB2 -0.09 0.23 0.18 -0.04 2.71 2.99 1x87A1 ASP 111 HB3 -0.11 -0.05 0.14 -0.04 2.70 2.64 1x87A1 HIS 112 H 0.07 0.46 -0.07 -0.55 8.41 8.33 1x87A1 HIS 112 HA 0.04 -0.01 0.12 -0.75 4.63 4.02 1x87A1 HIS 112 HB2 0.00 0.12 0.20 -0.04 3.26 3.54 1x87A1 HIS 112 HB3 0.03 -0.05 0.07 -0.04 3.20 3.20 1x87A1 HIS 112 HD2 0.03 0.02 -0.05 -0.04 6.97 6.92 1x87A1 HIS 112 HE1 0.03 -0.04 -0.02 -0.04 7.75 7.69 1x87A1 GLY 130 HA2 0.03 0.09 0.12 -0.51 4.01 3.74 1x87A1 GLY 130 HA3 0.14 -0.10 0.11 -0.51 4.01 3.66 1x87A1 SER 131 H 0.21 0.03 -0.02 -0.55 8.46 8.14 1x87A1 SER 131 HA -0.01 0.16 0.56 -0.75 4.49 4.44 1x87A1 SER 131 HB2 -0.07 -0.12 0.07 -0.04 3.95 3.79 1x87A1 SER 131 HB3 0.11 0.00 -0.01 -0.04 3.93 3.99 1x87A1 TRP 132 H 0.09 0.28 -0.98 -0.55 7.97 6.81 1x87A1 TRP 132 HA 0.14 0.03 0.14 -0.75 4.62 4.17 1x87A1 TRP 132 HB2 0.25 0.14 -0.04 -0.04 3.23 3.54 1x87A1 TRP 132 HB3 0.12 0.07 0.16 -0.04 3.23 3.54 1x87A1 TRP 132 HD1 0.04 -0.03 0.02 -0.04 7.22 7.21 1x87A1 TRP 132 HE1 -0.03 0.25 0.08 -0.04 10.20 10.45 1x87A1 TRP 132 HE3 -1.04 0.03 -0.10 -0.04 7.59 6.43 1x87A1 TRP 132 HZ2 -0.13 -0.05 -0.08 -0.04 7.44 7.14 1x87A1 TRP 132 HZ3 -0.92 -0.07 -0.10 -0.04 7.13 6.00 1x87A1 TRP 132 HH2 -0.28 -0.09 -0.13 -0.04 7.19 6.65 1x87A1 ILE 133 H 0.28 -0.06 -0.48 -0.55 8.25 7.44 1x87A1 ILE 133 HA 0.25 0.38 0.87 -0.75 4.18 4.92 1x87A1 ILE 133 HB 0.09 -0.04 -0.04 -0.04 1.89 1.86 1x87A1 ILE 133 HG12 0.16 -0.03 -0.27 -0.04 1.49 1.31 1x87A1 ILE 133 HG13 0.12 -0.08 -0.23 -0.04 1.21 0.98 1x87A1 ILE 133 HG23 0.17 0.06 -0.30 -0.04 0.93 0.82 1x87A1 ILE 133 HD13 -0.01 0.02 -0.36 -0.04 0.88 0.48 1x87A1 TYR 134 H 0.32 0.12 -0.26 -0.55 8.29 7.92 1x87A1 TYR 134 HA 0.09 -0.01 0.52 -0.75 4.56 4.40 1x87A1 TYR 134 HB2 0.10 0.00 0.02 -0.04 3.06 3.15 1x87A1 TYR 134 HB3 0.11 0.08 0.00 -0.04 2.98 3.13 1x87A1 TYR 134 HD2 0.07 0.03 -0.04 -0.04 7.15 7.17 1x87A1 TYR 134 HE2 0.06 0.13 -0.01 -0.04 6.85 6.99 1x87A1 ILE 135 H -0.39 0.08 0.06 -0.55 8.25 7.45 1x87A1 ILE 135 HA -0.09 0.29 0.71 -0.75 4.18 4.34 1x87A1 ILE 135 HB -0.07 0.02 0.09 -0.04 1.89 1.89 1x87A1 ILE 135 HG12 -0.07 0.05 -0.08 -0.04 1.49 1.35 1x87A1 ILE 135 HG13 -0.12 -0.11 -0.16 -0.04 1.21 0.77 1x87A1 ILE 135 HG23 -0.02 0.05 -0.33 -0.04 0.93 0.58 1x87A1 ILE 135 HD13 -0.05 0.00 -0.23 -0.04 0.88 0.57 1x87A1 GLY 136 H -1.25 0.09 -0.08 -0.55 8.43 6.64 1x87A1 GLY 136 HA2 -0.14 0.17 0.30 -0.51 4.01 3.83 1x87A1 GLY 136 HA3 -0.09 0.17 0.54 -0.51 4.01 4.12 1x87A1 SER 137 H 0.04 0.29 0.18 -0.55 8.46 8.43 1x87A1 SER 137 HA 0.08 0.05 0.54 -0.75 4.49 4.41 1x87A1 SER 137 HB2 0.16 -0.02 0.15 -0.04 3.95 4.21 1x87A1 SER 137 HB3 0.14 0.05 0.09 -0.04 3.93 4.17 1x87A1 GLN 138 H 0.02 0.28 -0.25 -0.55 8.47 7.97 1x87A1 GLN 138 HA 0.15 0.12 0.50 -0.75 4.36 4.37 1x87A1 GLN 138 HB2 0.05 0.12 0.06 -0.04 2.15 2.35 1x87A1 GLN 138 HB3 0.04 0.01 -0.09 -0.04 2.02 1.95 1x87A1 GLN 138 HG2 0.27 -0.08 -0.07 -0.04 2.40 2.48 1x87A1 GLN 138 HG3 0.21 0.05 0.06 -0.04 2.39 2.67 1x87A1 GLN 138 HE21 0.07 0.49 -0.02 -0.04 6.97 7.46 1x87A1 GLN 138 HE22 0.06 0.01 -0.05 -0.04 7.69 7.67 1x87A1 GLY 139 H 0.00 0.24 -0.34 -0.55 8.43 7.79 1x87A1 GLY 139 HA2 0.08 0.07 0.28 -0.51 4.01 3.92 1x87A1 GLY 139 HA3 0.06 0.06 0.20 -0.51 4.01 3.82 1x87A1 ILE 140 H 0.10 0.17 -0.20 -0.55 8.25 7.76 1x87A1 ILE 140 HA 0.12 0.02 0.35 -0.75 4.18 3.92 1x87A1 ILE 140 HB 0.10 -0.03 0.05 -0.04 1.89 1.98 1x87A1 ILE 140 HG12 0.04 0.09 -0.03 -0.04 1.49 1.54 1x87A1 ILE 140 HG13 0.06 -0.01 -0.14 -0.04 1.21 1.08 1x87A1 ILE 140 HG23 0.10 0.02 0.08 -0.04 0.93 1.09 1x87A1 ILE 140 HD13 0.07 -0.02 -0.03 -0.04 0.88 0.86 1x87A1 VAL 141 H 0.15 0.49 -0.14 -0.55 8.24 8.18 1x87A1 VAL 141 HA 0.17 -0.01 0.33 -0.75 4.13 3.87 1x87A1 VAL 141 HB 0.24 0.06 0.15 -0.04 2.12 2.52 1x87A1 VAL 141 HG13 0.29 0.01 -0.16 -0.04 0.97 1.07 1x87A1 VAL 141 HG23 0.27 0.02 0.05 -0.04 0.95 1.25 1x87A1 GLN 142 H 0.08 0.63 -0.14 -0.55 8.47 8.50 1x87A1 GLN 142 HA -0.40 0.09 0.59 -0.75 4.36 3.88 1x87A1 GLN 142 HB2 -2.15 0.02 0.06 -0.04 2.15 0.04 1x87A1 GLN 142 HB3 -0.28 0.11 0.10 -0.04 2.02 1.90 1x87A1 GLN 142 HG2 -0.15 0.01 -0.15 -0.04 2.40 2.08 1x87A1 GLN 142 HG3 -0.04 0.04 -0.04 -0.04 2.39 2.31 1x87A1 GLN 142 HE21 0.67 -0.07 -0.29 -0.04 6.97 7.25 1x87A1 GLN 142 HE22 0.29 0.04 -0.26 -0.04 7.69 7.72 1x87A1 GLY 143 H 0.08 0.60 -0.12 -0.55 8.43 8.44 1x87A1 GLY 143 HA2 0.10 -0.01 0.48 -0.51 4.01 4.07 1x87A1 GLY 143 HA3 0.18 0.03 0.28 -0.51 4.01 3.99 1x87A1 THR 144 H 0.12 0.60 -0.18 -0.55 8.28 8.26 1x87A1 THR 144 HA 0.22 -0.05 0.46 -0.75 4.39 4.27 1x87A1 THR 144 HB 0.17 0.18 0.02 -0.04 4.32 4.65 1x87A1 THR 144 HG23 0.25 -0.04 -0.19 -0.04 1.22 1.21 1x87A1 TYR 145 H 0.19 0.57 -0.06 -0.55 8.29 8.44 1x87A1 TYR 145 HA 0.14 0.14 0.51 -0.75 4.56 4.60 1x87A1 TYR 145 HB2 0.14 0.07 0.12 -0.04 3.06 3.35 1x87A1 TYR 145 HB3 -0.27 0.03 0.18 -0.04 2.98 2.89 1x87A1 TYR 145 HD2 -0.04 0.06 -0.09 -0.04 7.15 7.04 1x87A1 TYR 145 HE2 0.19 0.02 -0.05 -0.04 6.85 6.97 1x87A1 GLU 146 H -0.12 0.60 -0.24 -0.55 8.60 8.29 1x87A1 GLU 146 HA -0.38 -0.01 0.44 -0.75 4.29 3.59 1x87A1 GLU 146 HB2 -0.69 0.13 0.12 -0.04 2.09 1.61 1x87A1 GLU 146 HB3 -0.63 0.11 0.10 -0.04 1.99 1.53 1x87A1 GLU 146 HG2 -3.02 -0.04 -0.07 -0.04 2.34 -0.83 1x87A1 GLU 146 HG3 -1.05 -0.03 -0.11 -0.04 2.34 1.11 1x87A1 THR 147 H -0.15 0.45 -0.19 -0.55 8.28 7.84 1x87A1 THR 147 HA -0.31 -0.04 0.40 -0.75 4.39 3.69 1x87A1 THR 147 HB -0.19 0.20 0.13 -0.04 4.32 4.42 1x87A1 THR 147 HG23 -0.65 -0.03 -0.12 -0.04 1.22 0.38 1x87A1 PHE 148 H -0.01 0.50 -0.18 -0.55 8.34 8.10 1x87A1 PHE 148 HA -0.16 -0.03 0.35 -0.75 4.62 4.03 1x87A1 PHE 148 HB2 -0.10 0.19 0.00 -0.04 3.15 3.20 1x87A1 PHE 148 HB3 -0.07 0.03 -0.04 -0.04 3.06 2.93 1x87A1 PHE 148 HD2 0.06 0.16 -0.11 -0.04 7.28 7.34 1x87A1 PHE 148 HE2 0.17 -0.05 -0.15 -0.04 7.38 7.31 1x87A1 PHE 148 HZ 0.18 -0.10 -0.16 -0.04 7.32 7.19 1x87A1 ALA 149 H -0.32 0.67 -0.13 -0.55 8.40 8.07 1x87A1 ALA 149 HA -0.18 0.08 0.62 -0.75 4.34 4.11 1x87A1 ALA 149 HB3 -0.44 0.00 0.09 -0.04 1.41 1.02 1x87A1 GLU 150 H -0.26 0.59 -0.13 -0.55 8.60 8.25 1x87A1 GLU 150 HA -0.12 -0.02 0.56 -0.75 4.29 3.96 1x87A1 GLU 150 HB2 -0.20 -0.02 0.11 -0.04 2.09 1.93 1x87A1 GLU 150 HB3 -0.23 0.12 0.15 -0.04 1.99 1.99 1x87A1 GLU 150 HG2 -0.01 0.14 0.12 -0.04 2.34 2.55 1x87A1 GLU 150 HG3 0.13 -0.02 -0.21 -0.04 2.34 2.21 1x87A1 VAL 151 H -0.39 0.53 -0.11 -0.55 8.24 7.72 1x87A1 VAL 151 HA -0.19 0.01 0.44 -0.75 4.13 3.63 1x87A1 VAL 151 HB -0.14 0.12 0.04 -0.04 2.12 2.10 1x87A1 VAL 151 HG13 0.20 -0.01 -0.20 -0.04 0.97 0.93 1x87A1 VAL 151 HG23 -1.24 0.03 -0.05 -0.04 0.95 -0.35 1x87A1 ALA 152 H -0.02 0.41 -0.47 -0.55 8.40 7.78 1x87A1 ALA 152 HA 0.32 0.07 0.33 -0.75 4.34 4.31 1x87A1 ALA 152 HB3 0.04 0.05 -0.16 -0.04 1.41 1.30 1x87A1 ARG 153 H -0.03 0.59 -0.12 -0.55 8.46 8.35 1x87A1 ARG 153 HA -0.02 -0.05 0.46 -0.75 4.34 3.98 1x87A1 ARG 153 HB2 -0.05 0.11 0.24 -0.04 1.90 2.16 1x87A1 ARG 153 HB3 -0.05 -0.04 0.01 -0.04 1.80 1.68 1x87A1 ARG 153 HG2 -0.02 -0.05 0.06 -0.04 1.67 1.62 1x87A1 ARG 153 HG3 -0.03 0.13 0.07 -0.04 1.67 1.79 1x87A1 ARG 153 HD2 -0.05 0.01 0.01 -0.04 3.22 3.15 1x87A1 ARG 153 HD3 -0.02 -0.08 0.02 -0.04 3.22 3.09 1x87A1 GLN 154 H -0.06 0.66 -0.04 -0.55 8.47 8.48 1x87A1 GLN 154 HA -0.18 -0.02 0.39 -0.75 4.36 3.80 1x87A1 GLN 154 HB2 -0.05 0.09 0.16 -0.04 2.15 2.31 1x87A1 GLN 154 HB3 -0.50 -0.04 0.04 -0.04 2.02 1.48 1x87A1 GLN 154 HG2 -0.11 -0.08 0.06 -0.04 2.40 2.23 1x87A1 GLN 154 HG3 -0.03 0.05 0.08 -0.04 2.39 2.45 1x87A1 GLN 154 HE21 -0.18 0.42 0.19 -0.04 6.97 7.36 1x87A1 GLN 154 HE22 0.01 -0.07 0.07 -0.04 7.69 7.66 1x87A1 HIS 155 H -0.08 0.39 -0.24 -0.55 8.41 7.94 1x87A1 HIS 155 HA -0.27 0.18 0.96 -0.75 4.63 4.75 1x87A1 HIS 155 HB2 -0.68 0.12 0.03 -0.04 3.26 2.68 1x87A1 HIS 155 HB3 -0.95 -0.01 0.07 -0.04 3.20 2.26 1x87A1 HIS 155 HD2 -0.13 -0.00 0.01 -0.04 6.97 6.80 1x87A1 HIS 155 HE1 0.26 -0.04 -0.04 -0.04 7.75 7.89 1x87A1 PHE 156 H 0.02 0.46 0.12 -0.55 8.34 8.40 1x87A1 PHE 156 HA 0.04 0.18 0.96 -0.75 4.62 5.04 1x87A1 PHE 156 HB2 0.02 0.01 0.15 -0.04 3.15 3.29 1x87A1 PHE 156 HB3 0.02 0.07 0.23 -0.04 3.06 3.34 1x87A1 PHE 156 HD2 0.05 -0.00 -0.08 -0.04 7.28 7.20 1x87A1 PHE 156 HE2 0.02 -0.04 -0.06 -0.04 7.38 7.27 1x87A1 PHE 156 HZ -0.01 0.14 -0.01 -0.04 7.32 7.39 1x87A1 GLY 157 H 0.00 0.18 -0.03 -0.55 8.43 8.04 1x87A1 GLY 157 HA2 0.01 -0.01 0.33 -0.51 4.01 3.83 1x87A1 GLY 157 HA3 0.04 0.04 0.34 -0.51 4.01 3.92 1x87A1 GLY 158 H 0.05 0.54 -0.25 -0.55 8.43 8.22 1x87A1 GLY 158 HA2 0.01 -0.10 0.08 -0.51 4.01 3.49 1x87A1 GLY 158 HA3 0.01 0.06 0.49 -0.51 4.01 4.06 1x87A1 THR 159 H 0.06 0.45 -0.23 -0.55 8.28 8.01 1x87A1 THR 159 HA -0.03 0.15 0.66 -0.75 4.39 4.42 1x87A1 THR 159 HB -0.05 0.02 -0.07 -0.04 4.32 4.17 1x87A1 THR 159 HG23 0.01 0.03 -0.10 -0.04 1.22 1.12 1x87A1 LEU 160 H -0.03 0.65 0.20 -0.55 8.37 8.65 1x87A1 LEU 160 HA -0.13 0.17 0.77 -0.75 4.35 4.39 1x87A1 LEU 160 HB2 -0.05 0.15 -0.21 -0.04 1.64 1.50 1x87A1 LEU 160 HB3 -0.12 -0.12 -0.01 -0.04 1.64 1.36 1x87A1 LEU 160 HG 0.00 0.01 -0.16 -0.04 1.64 1.45 1x87A1 LEU 160 HD13 0.02 0.01 -0.09 -0.04 0.93 0.83 1x87A1 LEU 160 HD23 -0.04 0.01 -0.16 -0.04 0.89 0.66 1x87A1 ALA 161 H -0.04 -0.00 -0.13 -0.55 8.40 7.68 1x87A1 ALA 161 HA -0.04 0.34 0.39 -0.75 4.34 4.28 1x87A1 ALA 161 HB3 -0.02 -0.00 0.07 -0.04 1.41 1.42 1x87A1 GLY 162 H -0.04 0.14 0.14 -0.55 8.43 8.13 1x87A1 GLY 162 HA2 -0.03 0.16 0.46 -0.51 4.01 4.09 1x87A1 GLY 162 HA3 -0.03 0.04 0.57 -0.51 4.01 4.08 1x87A1 THR 163 H -0.11 0.42 -0.07 -0.55 8.28 7.96 1x87A1 THR 163 HA -0.15 0.14 0.87 -0.75 4.39 4.50 1x87A1 THR 163 HB -0.44 -0.11 0.02 -0.04 4.32 3.75 1x87A1 THR 163 HG23 -0.65 0.04 -0.24 -0.04 1.22 0.33 1x87A1 ILE 164 H -0.10 0.11 0.18 -0.55 8.25 7.90 1x87A1 ILE 164 HA -0.04 0.32 0.94 -0.75 4.18 4.65 1x87A1 ILE 164 HB 0.03 -0.10 0.14 -0.04 1.89 1.92 1x87A1 ILE 164 HG12 0.03 0.07 -0.14 -0.04 1.49 1.41 1x87A1 ILE 164 HG13 0.01 -0.03 -0.25 -0.04 1.21 0.90 1x87A1 ILE 164 HG23 0.15 -0.02 -0.28 -0.04 0.93 0.74 1x87A1 ILE 164 HD13 0.17 0.00 -0.26 -0.04 0.88 0.75 1x87A1 THR 165 H -0.06 0.74 0.28 -0.55 8.28 8.69 1x87A1 THR 165 HA -0.01 0.29 1.09 -0.75 4.39 5.01 1x87A1 THR 165 HB 0.07 -0.02 -0.02 -0.04 4.32 4.30 1x87A1 THR 165 HG23 -0.11 0.04 -0.11 -0.04 1.22 1.00 1x87A1 LEU 166 H 0.01 0.69 0.31 -0.55 8.37 8.83 1x87A1 LEU 166 HA 0.01 0.24 0.92 -0.75 4.35 4.77 1x87A1 LEU 166 HB2 0.13 -0.02 -0.00 -0.04 1.64 1.71 1x87A1 LEU 166 HB3 0.04 0.06 0.22 -0.04 1.64 1.92 1x87A1 LEU 166 HG 0.02 -0.04 -0.11 -0.04 1.64 1.47 1x87A1 LEU 166 HD13 -0.01 0.02 0.02 -0.04 0.93 0.91 1x87A1 LEU 166 HD23 0.14 -0.00 -0.07 -0.04 0.89 0.92 1x87A1 THR 167 H -0.02 0.58 0.40 -0.55 8.28 8.70 1x87A1 THR 167 HA 0.00 0.43 0.60 -0.75 4.39 4.67 1x87A1 THR 167 HB 0.02 0.07 -0.23 -0.04 4.32 4.14 1x87A1 THR 167 HG23 -0.03 0.02 -0.25 -0.04 1.22 0.91 1x87A1 ALA 168 H 0.02 0.19 0.27 -0.55 8.40 8.33 1x87A1 ALA 168 HA -0.02 0.21 0.78 -0.75 4.34 4.56 1x87A1 ALA 168 HB3 0.03 -0.02 0.04 -0.04 1.41 1.42 1x87A1 GLY 169 H -0.02 0.53 0.20 -0.55 8.43 8.59 1x87A1 GLY 169 HA2 -0.01 -0.13 0.42 -0.51 4.01 3.78 1x87A1 GLY 169 HA3 0.00 0.28 0.56 -0.51 4.01 4.34 1x87A1 LEU 170 H -0.03 0.03 0.02 -0.55 8.37 7.84 1x87A1 LEU 170 HA -0.05 0.31 0.27 -0.75 4.35 4.13 1x87A1 LEU 170 HB2 -0.03 -0.13 -0.02 -0.04 1.64 1.42 1x87A1 LEU 170 HB3 -0.04 0.10 0.08 -0.04 1.64 1.73 1x87A1 LEU 170 HG -0.03 -0.09 -0.52 -0.04 1.64 0.95 1x87A1 LEU 170 HD13 -0.02 0.00 -0.14 -0.04 0.93 0.73 1x87A1 LEU 170 HD23 -0.03 0.06 -0.13 -0.04 0.89 0.76 1x87A1 GLY 171 H -0.03 0.13 -0.26 -0.55 8.43 7.72 1x87A1 GLY 171 HA2 -0.03 0.12 0.33 -0.51 4.01 3.92 1x87A1 GLY 171 HA3 -0.01 -0.02 0.36 -0.51 4.01 3.83 1x87A1 GLY 172 H -0.01 0.09 0.10 -0.55 8.43 8.06 1x87A1 GLY 172 HA2 -0.04 0.13 0.19 -0.51 4.01 3.78 1x87A1 GLY 172 HA3 -0.01 0.05 0.26 -0.51 4.01 3.80 1x87A1 GLY 174 HA2 -0.13 0.00 0.21 -0.51 4.01 3.59 1x87A1 GLY 174 HA3 -0.07 -0.06 0.01 -0.51 4.01 3.38 1x87A1 GLY 175 H -0.08 0.55 -0.59 -0.55 8.43 7.75 1x87A1 GLY 175 HA2 -0.07 -0.05 0.30 -0.51 4.01 3.68 1x87A1 GLY 175 HA3 -0.16 0.18 0.13 -0.51 4.01 3.65 1x87A1 ALA 176 H -0.06 0.10 -0.38 -0.55 8.40 7.52 1x87A1 ALA 176 HA 0.14 0.14 0.60 -0.75 4.34 4.46 1x87A1 ALA 176 HB3 0.06 0.00 -0.07 -0.04 1.41 1.37 1x87A1 GLN 177 H -0.03 0.51 -0.26 -0.55 8.47 8.14 1x87A1 GLN 177 HA 0.00 -0.00 0.20 -0.75 4.36 3.81 1x87A1 GLN 177 HB2 -0.06 0.12 0.01 -0.04 2.15 2.17 1x87A1 GLN 177 HB3 -0.09 -0.06 -0.14 -0.04 2.02 1.70 1x87A1 GLN 177 HG2 -0.05 -0.05 -0.05 -0.04 2.40 2.21 1x87A1 GLN 177 HG3 -0.11 0.04 0.07 -0.04 2.39 2.35 1x87A1 GLN 177 HE21 -0.04 -0.16 -0.09 -0.04 6.97 6.63 1x87A1 GLN 177 HE22 -0.06 0.39 0.06 -0.04 7.69 8.04 1x87A1 PRO 178 HA -0.07 -0.00 0.36 -0.51 4.44 4.23 1x87A1 PRO 178 HB2 0.04 0.42 0.06 -0.04 2.28 2.76 1x87A1 PRO 178 HB3 -0.01 -0.13 0.01 -0.04 2.02 1.86 1x87A1 PRO 178 HG2 0.01 0.05 -0.09 -0.04 2.03 1.96 1x87A1 PRO 178 HG3 -0.02 -0.07 -0.11 -0.04 2.03 1.79 1x87A1 PRO 178 HD2 0.02 0.34 -0.40 -0.04 3.68 3.60 1x87A1 PRO 178 HD3 -0.03 0.11 -0.02 -0.04 3.65 3.67 1x87A1 LEU 179 H 0.09 0.22 -0.18 -0.55 8.37 7.95 1x87A1 LEU 179 HA 0.04 0.03 0.42 -0.75 4.35 4.08 1x87A1 LEU 179 HB2 0.16 -0.01 0.14 -0.04 1.64 1.89 1x87A1 LEU 179 HB3 0.12 -0.00 -0.12 -0.04 1.64 1.60 1x87A1 LEU 179 HG 0.00 0.10 0.11 -0.04 1.64 1.81 1x87A1 LEU 179 HD13 -0.10 0.00 0.01 -0.04 0.93 0.80 1x87A1 LEU 179 HD23 -0.04 -0.00 -0.00 -0.04 0.89 0.81 1x87A1 ALA 180 H 0.08 0.45 -0.17 -0.55 8.40 8.21 1x87A1 ALA 180 HA 0.30 0.05 0.38 -0.75 4.34 4.31 1x87A1 ALA 180 HB3 0.18 -0.01 -0.21 -0.04 1.41 1.33 1x87A1 VAL 181 H -0.14 0.41 -0.33 -0.55 8.24 7.63 1x87A1 VAL 181 HA -0.23 0.04 0.46 -0.75 4.13 3.65 1x87A1 VAL 181 HB -0.22 0.05 -0.03 -0.04 2.12 1.88 1x87A1 VAL 181 HG13 -0.16 0.01 -0.47 -0.04 0.97 0.31 1x87A1 VAL 181 HG23 -0.86 -0.02 -0.14 -0.04 0.95 -0.12 1x87A1 THR 182 H -0.02 0.49 -0.14 -0.55 8.28 8.06 1x87A1 THR 182 HA -0.00 0.22 0.16 -0.75 4.39 4.01 1x87A1 THR 182 HB 0.00 -0.07 -0.07 -0.04 4.32 4.15 1x87A1 THR 182 HG23 -0.03 -0.00 -0.22 -0.04 1.22 0.93 1x87A1 ASN 184 HA 0.29 -0.09 0.27 -0.75 4.76 4.47 1x87A1 ASN 184 HB2 0.01 0.17 0.07 -0.04 2.88 3.09 1x87A1 ASN 184 HB3 -0.01 -0.18 0.05 -0.04 2.79 2.62 1x87A1 ASN 184 HD21 -0.77 0.05 0.10 -0.04 7.03 6.37 1x87A1 ASN 184 HD22 -0.05 0.56 0.16 -0.04 7.74 8.37 1x87A1 GLY 185 H 0.13 0.79 0.24 -0.55 8.43 9.04 1x87A1 GLY 185 HA2 0.06 -0.02 0.37 -0.51 4.01 3.90 1x87A1 GLY 185 HA3 0.01 -0.10 0.54 -0.51 4.01 3.96 1x87A1 GLY 186 H -0.01 0.63 -0.41 -0.55 8.43 8.09 1x87A1 GLY 186 HA2 -0.07 0.28 0.11 -0.51 4.01 3.82 1x87A1 GLY 186 HA3 -0.08 -0.03 0.06 -0.51 4.01 3.45 1x87A1 VAL 187 H -0.06 0.58 0.32 -0.55 8.24 8.52 1x87A1 VAL 187 HA -0.04 0.14 1.04 -0.75 4.13 4.51 1x87A1 VAL 187 HB -0.02 -0.03 0.21 -0.04 2.12 2.24 1x87A1 VAL 187 HG13 -0.03 0.09 -0.03 -0.04 0.97 0.96 1x87A1 VAL 187 HG23 -0.01 -0.04 -0.07 -0.04 0.95 0.78 1x87A1 CYS 188 H -0.05 0.67 0.39 -0.55 8.50 8.97 1x87A1 CYS 188 HA -0.07 0.23 1.01 -0.75 4.58 5.00 1x87A1 CYS 188 HB2 -0.12 0.06 -0.14 -0.04 2.97 2.73 1x87A1 CYS 188 HB3 -0.06 -0.11 0.16 -0.04 2.97 2.92 1x87A1 LEU 189 H -0.03 0.84 0.32 -0.55 8.37 8.95 1x87A1 LEU 189 HA -0.04 0.21 0.96 -0.75 4.35 4.72 1x87A1 LEU 189 HB2 -0.03 0.07 -0.07 -0.04 1.64 1.57 1x87A1 LEU 189 HB3 -0.01 0.00 0.12 -0.04 1.64 1.71 1x87A1 LEU 189 HG -0.07 -0.10 -0.18 -0.04 1.64 1.24 1x87A1 LEU 189 HD13 -0.07 0.03 -0.09 -0.04 0.93 0.76 1x87A1 LEU 189 HD23 -0.17 0.01 -0.15 -0.04 0.89 0.53 1x87A1 ALA 190 H -0.04 0.72 0.26 -0.55 8.40 8.79 1x87A1 ALA 190 HA -0.04 0.20 0.89 -0.75 4.34 4.64 1x87A1 ALA 190 HB3 -0.04 -0.00 -0.16 -0.04 1.41 1.17 1x87A1 ILE 191 H -0.04 0.63 0.35 -0.55 8.25 8.64 1x87A1 ILE 191 HA -0.05 0.23 0.62 -0.75 4.18 4.23 1x87A1 ILE 191 HB -0.06 -0.16 0.10 -0.04 1.89 1.72 1x87A1 ILE 191 HG12 -0.05 0.23 0.08 -0.04 1.49 1.71 1x87A1 ILE 191 HG13 -0.08 -0.09 -0.09 -0.04 1.21 0.91 1x87A1 ILE 191 HG23 -0.08 0.02 -0.41 -0.04 0.93 0.42 1x87A1 ILE 191 HD13 -0.07 -0.02 -0.24 -0.04 0.88 0.51 1x87A1 GLU 192 H -0.05 0.77 0.35 -0.55 8.60 9.13 1x87A1 GLU 192 HA -0.05 -0.10 0.81 -0.75 4.29 4.20 1x87A1 GLU 192 HB2 -0.03 -0.01 -0.18 -0.04 2.09 1.82 1x87A1 GLU 192 HB3 -0.03 0.17 -0.07 -0.04 1.99 2.01 1x87A1 GLU 192 HG2 -0.03 0.13 -0.07 -0.04 2.34 2.32 1x87A1 GLU 192 HG3 -0.03 -0.02 -0.14 -0.04 2.34 2.10 1x87A1 VAL 193 H -0.07 0.07 0.22 -0.55 8.24 7.92 1x87A1 VAL 193 HA -0.06 0.08 0.56 -0.75 4.13 3.96 1x87A1 VAL 193 HB -0.05 -0.02 0.06 -0.04 2.12 2.07 1x87A1 VAL 193 HG13 -0.11 -0.01 0.05 -0.04 0.97 0.86 1x87A1 VAL 193 HG23 -0.07 0.00 0.08 -0.04 0.95 0.92 1x87A1 ASP 194 H -0.03 0.06 -0.17 -0.55 8.40 7.71 1x87A1 ASP 194 HA -0.02 0.21 0.82 -0.75 4.63 4.89 1x87A1 ASP 194 HB2 -0.02 0.06 0.05 -0.04 2.71 2.76 1x87A1 ASP 194 HB3 -0.02 0.00 0.17 -0.04 2.70 2.81 1x87A1 PRO 195 HA -0.02 0.15 0.40 -0.51 4.44 4.46 1x87A1 PRO 195 HB2 -0.01 0.07 -0.01 -0.04 2.28 2.28 1x87A1 PRO 195 HB3 -0.02 0.08 0.10 -0.04 2.02 2.14 1x87A1 PRO 195 HG2 -0.01 -0.05 0.14 -0.04 2.03 2.07 1x87A1 PRO 195 HG3 -0.01 0.07 0.12 -0.04 2.03 2.17 1x87A1 PRO 195 HD2 -0.02 0.03 0.36 -0.04 3.68 4.02 1x87A1 PRO 195 HD3 -0.02 0.32 0.23 -0.04 3.65 4.13 1x87A1 ALA 196 H -0.01 0.13 -0.09 -0.55 8.40 7.88 1x87A1 ALA 196 HA -0.00 0.12 0.46 -0.75 4.34 4.16 1x87A1 ALA 196 HB3 -0.00 0.02 0.05 -0.04 1.41 1.44 1x87A1 ARG 197 H -0.01 0.03 -0.34 -0.55 8.46 7.59 1x87A1 ARG 197 HA -0.01 0.12 0.54 -0.75 4.34 4.24 1x87A1 ARG 197 HB2 -0.01 -0.08 0.07 -0.04 1.90 1.83 1x87A1 ARG 197 HB3 -0.02 0.12 0.09 -0.04 1.80 1.96 1x87A1 ARG 197 HG2 -0.02 -0.09 -0.13 -0.04 1.67 1.38 1x87A1 ARG 197 HG3 -0.02 0.10 -0.05 -0.04 1.67 1.65 1x87A1 ARG 197 HD2 -0.02 0.11 -0.04 -0.04 3.22 3.23 1x87A1 ARG 197 HD3 -0.01 -0.01 -0.00 -0.04 3.22 3.15 1x87A1 ILE 198 H -0.01 0.34 -0.13 -0.55 8.25 7.89 1x87A1 ILE 198 HA -0.01 0.06 0.37 -0.75 4.18 3.85 1x87A1 ILE 198 HB -0.01 0.09 0.08 -0.04 1.89 2.00 1x87A1 ILE 198 HG12 -0.02 -0.02 -0.08 -0.04 1.49 1.33 1x87A1 ILE 198 HG13 -0.02 0.06 -0.03 -0.04 1.21 1.17 1x87A1 ILE 198 HG23 -0.01 0.02 -0.18 -0.04 0.93 0.72 1x87A1 ILE 198 HD13 -0.03 -0.00 -0.28 -0.04 0.88 0.52 1x87A1 GLN 199 H -0.00 0.36 -0.21 -0.55 8.47 8.07 1x87A1 GLN 199 HA 0.00 0.05 0.35 -0.75 4.36 4.00 1x87A1 GLN 199 HB2 -0.00 0.01 0.08 -0.04 2.15 2.20 1x87A1 GLN 199 HB3 0.00 0.04 0.11 -0.04 2.02 2.13 1x87A1 GLN 199 HG2 0.00 -0.03 -0.01 -0.04 2.40 2.32 1x87A1 GLN 199 HG3 0.01 0.01 -0.10 -0.04 2.39 2.27 1x87A1 GLN 199 HE21 0.00 0.06 0.01 -0.04 6.97 7.00 1x87A1 GLN 199 HE22 0.01 -0.04 0.06 -0.04 7.69 7.68 1x87A1 ARG 200 H 0.00 0.40 -0.22 -0.55 8.46 8.09 1x87A1 ARG 200 HA 0.02 0.01 0.46 -0.75 4.34 4.07 1x87A1 ARG 200 HB2 0.00 0.11 0.16 -0.04 1.90 2.13 1x87A1 ARG 200 HB3 0.02 0.02 -0.02 -0.04 1.80 1.77 1x87A1 ARG 200 HG2 0.02 -0.02 0.04 -0.04 1.67 1.66 1x87A1 ARG 200 HG3 0.01 0.05 0.07 -0.04 1.67 1.76 1x87A1 ARG 200 HD2 0.00 0.03 -0.01 -0.04 3.22 3.20 1x87A1 ARG 200 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.16 1x87A1 ARG 201 H 0.01 0.38 -0.26 -0.55 8.46 8.04 1x87A1 ARG 201 HA 0.11 0.08 0.49 -0.75 4.34 4.26 1x87A1 ARG 201 HB2 0.02 0.12 0.06 -0.04 1.90 2.06 1x87A1 ARG 201 HB3 0.08 -0.05 -0.06 -0.04 1.80 1.73 1x87A1 ARG 201 HG2 -0.02 0.14 0.06 -0.04 1.67 1.81 1x87A1 ARG 201 HG3 -0.02 -0.06 0.00 -0.04 1.67 1.55 1x87A1 ARG 201 HD2 -0.16 0.06 0.01 -0.04 3.22 3.09 1x87A1 ARG 201 HD3 -0.09 -0.02 -0.04 -0.04 3.22 3.03 1x87A1 ILE 202 H 0.03 0.35 -0.15 -0.55 8.25 7.92 1x87A1 ILE 202 HA 0.03 0.27 0.67 -0.75 4.18 4.39 1x87A1 ILE 202 HB 0.01 0.01 0.18 -0.04 1.89 2.05 1x87A1 ILE 202 HG12 0.00 0.10 -0.39 -0.04 1.49 1.16 1x87A1 ILE 202 HG13 0.01 -0.02 -0.11 -0.04 1.21 1.04 1x87A1 ILE 202 HG23 0.00 0.02 -0.10 -0.04 0.93 0.81 1x87A1 ILE 202 HD13 -0.00 -0.03 -0.12 -0.04 0.88 0.69 1x87A1 ASP 203 H 0.02 0.72 0.12 -0.55 8.40 8.71 1x87A1 ASP 203 HA 0.01 -0.04 0.35 -0.75 4.63 4.21 1x87A1 ASP 203 HB2 0.03 0.09 0.15 -0.04 2.71 2.93 1x87A1 ASP 203 HB3 0.02 -0.05 0.04 -0.04 2.70 2.67 1x87A1 THR 204 H 0.07 0.08 -1.00 -0.55 8.28 6.88 1x87A1 THR 204 HA 0.04 0.11 0.65 -0.75 4.39 4.44 1x87A1 THR 204 HB 0.09 0.03 -0.03 -0.04 4.32 4.38 1x87A1 THR 204 HG23 0.33 -0.04 0.01 -0.04 1.22 1.48 1x87A1 ASN 205 H 0.02 0.46 -0.07 -0.55 8.53 8.40 1x87A1 ASN 205 HA -0.04 0.05 0.34 -0.75 4.76 4.36 1x87A1 ASN 205 HB2 -0.14 0.18 -0.05 -0.04 2.88 2.82 1x87A1 ASN 205 HB3 -0.12 -0.02 0.18 -0.04 2.79 2.79 1x87A1 ASN 205 HD21 -0.03 -0.07 -0.06 -0.04 7.03 6.83 1x87A1 ASN 205 HD22 -0.06 0.05 -0.14 -0.04 7.74 7.54 1x87A1 TYR 206 H 0.16 0.48 0.03 -0.55 8.29 8.41 1x87A1 TYR 206 HA -0.00 0.14 0.80 -0.75 4.56 4.75 1x87A1 TYR 206 HB2 -0.00 -0.04 0.13 -0.04 3.06 3.10 1x87A1 TYR 206 HB3 -0.00 0.05 0.08 -0.04 2.98 3.07 1x87A1 TYR 206 HD2 0.01 -0.02 -0.03 -0.04 7.15 7.07 1x87A1 TYR 206 HE2 0.03 -0.05 -0.02 -0.04 6.85 6.77 1x87A1 LEU 207 H 0.06 0.34 -0.01 -0.55 8.37 8.22 1x87A1 LEU 207 HA 0.03 0.10 0.64 -0.75 4.35 4.36 1x87A1 LEU 207 HB2 0.05 -0.07 -0.35 -0.04 1.64 1.23 1x87A1 LEU 207 HB3 0.02 -0.01 -0.30 -0.04 1.64 1.31 1x87A1 LEU 207 HG 0.01 0.01 -0.19 -0.04 1.64 1.43 1x87A1 LEU 207 HD13 -0.00 -0.00 -0.08 -0.04 0.93 0.80 1x87A1 LEU 207 HD23 -0.01 0.01 -0.27 -0.04 0.89 0.58 1x87A1 ASP 208 H -0.00 0.13 0.14 -0.55 8.40 8.11 1x87A1 ASP 208 HA -0.01 0.14 0.59 -0.75 4.63 4.59 1x87A1 ASP 208 HB2 -0.01 0.20 0.28 -0.04 2.71 3.14 1x87A1 ASP 208 HB3 -0.01 -0.02 0.06 -0.04 2.70 2.68 1x87A1 THR 209 H -0.01 0.42 0.12 -0.55 8.28 8.26 1x87A1 THR 209 HA -0.01 0.18 0.61 -0.75 4.39 4.41 1x87A1 THR 209 HB -0.01 0.10 -0.28 -0.04 4.32 4.08 1x87A1 THR 209 HG23 -0.02 0.02 -0.00 -0.04 1.22 1.18 1x87A1 THR 211 HA -0.02 -0.07 0.29 -0.75 4.39 3.82 1x87A1 THR 211 HB -0.03 0.07 0.07 -0.04 4.32 4.39 1x87A1 THR 211 HG23 -0.04 0.02 -0.10 -0.04 1.22 1.05 1x87A1 ASP 212 H -0.03 0.11 0.15 -0.55 8.40 8.09 1x87A1 ASP 212 HA -0.03 0.19 0.92 -0.75 4.63 4.95 1x87A1 ASP 212 HB2 -0.03 0.00 0.23 -0.04 2.71 2.87 1x87A1 ASP 212 HB3 -0.02 0.01 0.14 -0.04 2.70 2.78 1x87A1 SER 213 H -0.03 0.13 -0.08 -0.55 8.46 7.93 1x87A1 SER 213 HA -0.04 0.20 0.94 -0.75 4.49 4.84 1x87A1 SER 213 HB2 -0.03 0.07 0.05 -0.04 3.95 4.00 1x87A1 SER 213 HB3 -0.03 0.02 0.17 -0.04 3.93 4.04 1x87A1 LEU 214 H -0.05 0.24 0.10 -0.55 8.37 8.11 1x87A1 LEU 214 HA -0.09 0.14 0.36 -0.75 4.35 4.01 1x87A1 LEU 214 HB2 -0.07 0.04 0.05 -0.04 1.64 1.61 1x87A1 LEU 214 HB3 -0.06 -0.05 0.10 -0.04 1.64 1.59 1x87A1 LEU 214 HG -0.11 0.03 -0.31 -0.04 1.64 1.21 1x87A1 LEU 214 HD13 -0.15 0.01 -0.05 -0.04 0.93 0.70 1x87A1 LEU 214 HD23 -0.07 0.01 -0.06 -0.04 0.89 0.72 1x87A1 ASP 215 H -0.05 0.05 -0.12 -0.55 8.40 7.73 1x87A1 ASP 215 HA -0.07 0.16 0.44 -0.75 4.63 4.41 1x87A1 ASP 215 HB2 -0.04 -0.08 0.05 -0.04 2.71 2.60 1x87A1 ASP 215 HB3 -0.03 0.08 -0.02 -0.04 2.70 2.68 1x87A1 ALA 216 H -0.04 -0.03 -0.25 -0.55 8.40 7.52 1x87A1 ALA 216 HA -0.03 0.08 0.48 -0.75 4.34 4.11 1x87A1 ALA 216 HB3 -0.03 0.01 0.06 -0.04 1.41 1.40 1x87A1 ALA 217 H -0.06 0.54 -0.09 -0.55 8.40 8.24 1x87A1 ALA 217 HA -0.06 0.05 0.37 -0.75 4.34 3.94 1x87A1 ALA 217 HB3 -0.08 0.00 -0.02 -0.04 1.41 1.27 1x87A1 LEU 218 H -0.11 0.39 -0.33 -0.55 8.37 7.76 1x87A1 LEU 218 HA -0.20 0.03 0.27 -0.75 4.35 3.69 1x87A1 LEU 218 HB2 -0.17 0.21 0.17 -0.04 1.64 1.80 1x87A1 LEU 218 HB3 -0.12 -0.01 -0.06 -0.04 1.64 1.41 1x87A1 LEU 218 HG -0.39 0.01 -0.06 -0.04 1.64 1.16 1x87A1 LEU 218 HD13 -0.87 -0.00 -0.09 -0.04 0.93 -0.07 1x87A1 LEU 218 HD23 -0.22 -0.02 -0.10 -0.04 0.89 0.50 1x87A1 GLU 219 H -0.05 0.43 -0.21 -0.55 8.60 8.22 1x87A1 GLU 219 HA -0.01 0.01 0.34 -0.75 4.29 3.88 1x87A1 GLU 219 HB2 -0.01 -0.07 0.09 -0.04 2.09 2.06 1x87A1 GLU 219 HB3 -0.02 -0.03 0.06 -0.04 1.99 1.96 1x87A1 GLU 219 HG2 -0.03 0.20 0.29 -0.04 2.34 2.76 1x87A1 GLU 219 HG3 -0.02 -0.02 0.09 -0.04 2.34 2.34 1x87A1 ALA 221 HA -0.01 -0.07 0.26 -0.75 4.34 3.77 1x87A1 ALA 221 HB3 -0.01 -0.00 -0.02 -0.04 1.41 1.34 1x87A1 LYS 222 H 0.02 0.61 -0.42 -0.55 8.42 8.08 1x87A1 LYS 222 HA 0.05 0.02 0.46 -0.75 4.32 4.10 1x87A1 LYS 222 HB2 0.04 0.12 0.10 -0.04 1.87 2.09 1x87A1 LYS 222 HB3 0.04 -0.07 -0.02 -0.04 1.79 1.69 1x87A1 LYS 222 HG2 0.20 0.04 -0.02 -0.04 1.46 1.64 1x87A1 LYS 222 HG3 0.13 -0.05 -0.02 -0.04 1.46 1.47 1x87A1 LYS 222 HD2 0.05 -0.04 0.02 -0.04 1.69 1.68 1x87A1 LYS 222 HD3 0.09 0.01 -0.02 -0.04 1.68 1.71 1x87A1 LYS 222 HE2 0.10 -0.03 -0.02 -0.04 2.99 2.99 1x87A1 LYS 222 HE3 0.01 0.01 -0.01 -0.04 2.99 2.97 1x87A1 GLN 223 H 0.00 0.65 0.24 -0.55 8.47 8.82 1x87A1 GLN 223 HA 0.00 -0.01 0.50 -0.75 4.36 4.11 1x87A1 GLN 223 HB2 -0.01 0.25 0.10 -0.04 2.15 2.45 1x87A1 GLN 223 HB3 -0.01 -0.02 -0.14 -0.04 2.02 1.81 1x87A1 GLN 223 HG2 -0.00 -0.01 0.06 -0.04 2.40 2.41 1x87A1 GLN 223 HG3 -0.01 -0.04 -0.00 -0.04 2.39 2.30 1x87A1 GLN 223 HE21 -0.00 -0.02 -0.01 -0.04 6.97 6.90 1x87A1 GLN 223 HE22 -0.00 -0.01 0.01 -0.04 7.69 7.64 1x87A1 ALA 224 H -0.00 0.20 -0.23 -0.55 8.40 7.82 1x87A1 ALA 224 HA -0.01 -0.03 0.38 -0.75 4.34 3.93 1x87A1 ALA 224 HB3 -0.01 0.09 -0.01 -0.04 1.41 1.43 1x87A1 LYS 225 H 0.00 0.55 -0.13 -0.55 8.42 8.28 1x87A1 LYS 225 HA -0.02 -0.01 0.35 -0.75 4.32 3.89 1x87A1 LYS 225 HB2 -0.01 0.00 -0.08 -0.04 1.87 1.74 1x87A1 LYS 225 HB3 0.01 0.02 0.14 -0.04 1.79 1.91 1x87A1 LYS 225 HG2 -0.01 -0.01 -0.26 -0.04 1.46 1.14 1x87A1 LYS 225 HG3 -0.03 0.03 -0.25 -0.04 1.46 1.16 1x87A1 LYS 225 HD2 -0.04 -0.13 -0.14 -0.04 1.69 1.34 1x87A1 LYS 225 HD3 0.00 -0.05 -0.07 -0.04 1.68 1.52 1x87A1 LYS 225 HE2 -0.04 -0.03 0.00 -0.04 2.99 2.88 1x87A1 LYS 225 HE3 -0.01 -0.05 -0.03 -0.04 2.99 2.85 1x87A1 GLU 226 H 0.00 0.55 -0.17 -0.55 8.60 8.44 1x87A1 GLU 226 HA -0.00 0.04 0.47 -0.75 4.29 4.04 1x87A1 GLU 226 HB2 0.00 0.05 0.16 -0.04 2.09 2.26 1x87A1 GLU 226 HB3 0.00 0.06 0.15 -0.04 1.99 2.16 1x87A1 GLU 226 HG2 0.00 -0.08 -0.00 -0.04 2.34 2.22 1x87A1 GLU 226 HG3 0.00 -0.01 -0.08 -0.04 2.34 2.22 1x87A1 GLU 227 H -0.00 0.49 -0.05 -0.55 8.60 8.49 1x87A1 GLU 227 HA -0.00 0.02 0.52 -0.75 4.29 4.07 1x87A1 GLU 227 HB2 -0.00 0.03 0.08 -0.04 2.09 2.15 1x87A1 GLU 227 HB3 -0.00 -0.06 0.11 -0.04 1.99 2.00 1x87A1 GLU 227 HG2 -0.00 -0.06 0.02 -0.04 2.34 2.25 1x87A1 GLU 227 HG3 -0.00 0.07 0.04 -0.04 2.34 2.41 1x87A1 LYS 228 H -0.01 0.37 -0.77 -0.55 8.42 7.45 1x87A1 LYS 228 HA -0.01 -0.04 0.34 -0.75 4.32 3.85 1x87A1 LYS 228 HB2 -0.00 0.04 0.13 -0.04 1.87 1.99 1x87A1 LYS 228 HB3 -0.01 -0.09 0.14 -0.04 1.79 1.80 1x87A1 LYS 228 HG2 -0.01 0.12 0.04 -0.04 1.46 1.57 1x87A1 LYS 228 HG3 -0.00 0.03 -0.16 -0.04 1.46 1.28 1x87A1 LYS 228 HD2 -0.00 -0.08 -0.04 -0.04 1.69 1.53 1x87A1 LYS 228 HD3 -0.00 -0.01 -0.08 -0.04 1.68 1.54 1x87A1 LYS 228 HE2 0.01 -0.06 -0.03 -0.04 2.99 2.87 1x87A1 LYS 228 HE3 -0.00 0.10 -0.03 -0.04 2.99 3.02 1x87A1 LYS 229 H -0.01 0.38 -0.20 -0.55 8.42 8.04 1x87A1 LYS 229 HA -0.00 0.10 0.69 -0.75 4.32 4.35 1x87A1 LYS 229 HB2 -0.01 -0.04 -0.03 -0.04 1.87 1.75 1x87A1 LYS 229 HB3 -0.01 -0.05 -0.15 -0.04 1.79 1.54 1x87A1 LYS 229 HG2 -0.00 0.04 -0.02 -0.04 1.46 1.43 1x87A1 LYS 229 HG3 -0.01 -0.09 -0.04 -0.04 1.46 1.28 1x87A1 LYS 229 HD2 -0.01 0.17 -0.04 -0.04 1.69 1.77 1x87A1 LYS 229 HD3 -0.00 -0.03 0.12 -0.04 1.68 1.72 1x87A1 LYS 229 HE2 -0.01 -0.05 0.01 -0.04 2.99 2.90 1x87A1 LYS 229 HE3 -0.01 -0.05 -0.01 -0.04 2.99 2.88 1x87A1 ALA 230 H 0.00 0.08 0.10 -0.55 8.40 8.04 1x87A1 ALA 230 HA -0.01 0.32 0.37 -0.75 4.34 4.27 1x87A1 ALA 230 HB3 0.01 -0.03 0.04 -0.04 1.41 1.40 1x87A1 LEU 231 H -0.02 0.44 0.26 -0.55 8.37 8.51 1x87A1 LEU 231 HA -0.02 0.05 0.71 -0.75 4.35 4.34 1x87A1 LEU 231 HB2 -0.01 0.07 -0.35 -0.04 1.64 1.30 1x87A1 LEU 231 HB3 -0.02 -0.01 -0.04 -0.04 1.64 1.54 1x87A1 LEU 231 HG -0.02 0.01 -0.29 -0.04 1.64 1.29 1x87A1 LEU 231 HD13 -0.02 -0.02 -0.00 -0.04 0.93 0.85 1x87A1 LEU 231 HD23 -0.02 -0.01 -0.12 -0.04 0.89 0.70 1x87A1 SER 232 H -0.02 0.13 0.19 -0.55 8.46 8.21 1x87A1 SER 232 HA -0.03 0.30 1.09 -0.75 4.49 5.09 1x87A1 SER 232 HB2 -0.02 0.00 0.06 -0.04 3.95 3.95 1x87A1 SER 232 HB3 -0.02 0.18 0.02 -0.04 3.93 4.07 1x87A1 ILE 233 H -0.03 0.64 0.29 -0.55 8.25 8.60 1x87A1 ILE 233 HA -0.02 0.17 0.93 -0.75 4.18 4.51 1x87A1 ILE 233 HB -0.04 -0.01 0.18 -0.04 1.89 1.98 1x87A1 ILE 233 HG12 -0.03 -0.04 -0.15 -0.04 1.49 1.24 1x87A1 ILE 233 HG13 -0.03 -0.14 -0.62 -0.04 1.21 0.38 1x87A1 ILE 233 HG23 -0.04 -0.02 -0.24 -0.04 0.93 0.59 1x87A1 ILE 233 HD13 -0.03 0.04 -0.04 -0.04 0.88 0.81 1x87A1 GLY 234 H -0.02 0.65 0.30 -0.55 8.43 8.81 1x87A1 GLY 234 HA2 -0.03 0.17 0.92 -0.51 4.01 4.56 1x87A1 GLY 234 HA3 -0.02 -0.06 0.34 -0.51 4.01 3.76 1x87A1 LEU 235 H -0.04 0.50 0.20 -0.55 8.37 8.48 1x87A1 LEU 235 HA -0.04 0.43 0.88 -0.75 4.35 4.86 1x87A1 LEU 235 HB2 -0.06 0.03 -0.14 -0.04 1.64 1.43 1x87A1 LEU 235 HB3 -0.06 -0.09 -0.06 -0.04 1.64 1.39 1x87A1 LEU 235 HG -0.06 -0.00 -0.53 -0.04 1.64 1.01 1x87A1 LEU 235 HD13 -0.06 0.03 -0.41 -0.04 0.93 0.46 1x87A1 LEU 235 HD23 -0.08 -0.03 -0.17 -0.04 0.89 0.57 1x87A1 VAL 236 H -0.04 0.52 0.30 -0.55 8.24 8.47 1x87A1 VAL 236 HA -0.04 0.33 0.81 -0.75 4.13 4.48 1x87A1 VAL 236 HB -0.03 -0.04 0.02 -0.04 2.12 2.04 1x87A1 VAL 236 HG13 -0.03 0.04 -0.06 -0.04 0.97 0.89 1x87A1 VAL 236 HG23 -0.03 -0.04 0.00 -0.04 0.95 0.84 1x87A1 GLY 237 H -0.05 0.45 0.14 -0.55 8.43 8.42 1x87A1 GLY 237 HA2 -0.05 0.02 0.48 -0.51 4.01 3.95 1x87A1 GLY 237 HA3 -0.06 0.09 0.00 -0.51 4.01 3.54 1x87A1 ASN 238 H -0.06 0.22 0.12 -0.55 8.53 8.26 1x87A1 ASN 238 HA -0.11 0.13 0.81 -0.75 4.76 4.83 1x87A1 ASN 238 HB2 -0.07 0.09 0.03 -0.04 2.88 2.89 1x87A1 ASN 238 HB3 -0.06 -0.06 0.19 -0.04 2.79 2.82 1x87A1 ASN 238 HD21 -0.10 0.38 -0.56 -0.04 7.03 6.70 1x87A1 ASN 238 HD22 -0.08 0.02 -0.10 -0.04 7.74 7.53 1x87A1 ALA 239 H -0.14 0.21 0.07 -0.55 8.40 7.99 1x87A1 ALA 239 HA -0.16 0.09 0.35 -0.75 4.34 3.86 1x87A1 ALA 239 HB3 -0.31 0.05 0.05 -0.04 1.41 1.15 1x87A1 ALA 240 H -0.07 0.04 -0.25 -0.55 8.40 7.58 1x87A1 ALA 240 HA -0.04 0.18 0.44 -0.75 4.34 4.16 1x87A1 ALA 240 HB3 0.15 0.01 0.05 -0.04 1.41 1.58 1x87A1 GLU 241 H -0.06 0.16 -0.28 -0.55 8.60 7.88 1x87A1 GLU 241 HA -0.02 0.20 0.82 -0.75 4.29 4.53 1x87A1 GLU 241 HB2 -0.04 -0.02 0.17 -0.04 2.09 2.16 1x87A1 GLU 241 HB3 -0.03 0.04 0.04 -0.04 1.99 2.00 1x87A1 GLU 241 HG2 -0.02 0.10 -0.01 -0.04 2.34 2.38 1x87A1 GLU 241 HG3 -0.03 -0.13 -0.00 -0.04 2.34 2.15 1x87A1 VAL 242 H -0.08 0.47 0.12 -0.55 8.24 8.20 1x87A1 VAL 242 HA -0.05 0.02 0.29 -0.75 4.13 3.63 1x87A1 VAL 242 HB -0.09 -0.02 0.01 -0.04 2.12 1.99 1x87A1 VAL 242 HG13 -0.08 0.02 -0.16 -0.04 0.97 0.71 1x87A1 VAL 242 HG23 -0.07 -0.01 -0.06 -0.04 0.95 0.77 1x87A1 LEU 243 H -0.10 0.50 -0.03 -0.55 8.37 8.20 1x87A1 LEU 243 HA -0.02 0.04 0.35 -0.75 4.35 3.97 1x87A1 LEU 243 HB2 -0.13 0.19 0.16 -0.04 1.64 1.82 1x87A1 LEU 243 HB3 -0.01 0.07 -0.06 -0.04 1.64 1.60 1x87A1 LEU 243 HG 0.00 0.07 -0.01 -0.04 1.64 1.67 1x87A1 LEU 243 HD13 -0.07 -0.04 -0.06 -0.04 0.93 0.71 1x87A1 LEU 243 HD23 -0.02 0.01 -0.06 -0.04 0.89 0.78 1x87A1 PRO 244 HA 0.01 0.10 0.57 -0.51 4.44 4.62 1x87A1 PRO 244 HB2 -0.00 0.02 -0.00 -0.04 2.28 2.25 1x87A1 PRO 244 HB3 0.01 0.00 0.04 -0.04 2.02 2.03 1x87A1 PRO 244 HG2 0.00 0.26 0.07 -0.04 2.03 2.32 1x87A1 PRO 244 HG3 0.02 0.09 -0.04 -0.04 2.03 2.06 1x87A1 PRO 244 HD2 -0.04 -0.05 -0.60 -0.04 3.68 2.96 1x87A1 PRO 244 HD3 -0.03 0.10 -0.02 -0.04 3.65 3.66 1x87A1 ARG 245 H -0.02 0.40 -0.27 -0.55 8.46 8.03 1x87A1 ARG 245 HA -0.00 0.01 0.47 -0.75 4.34 4.06 1x87A1 ARG 245 HB2 -0.03 0.15 0.19 -0.04 1.90 2.17 1x87A1 ARG 245 HB3 -0.02 -0.07 -0.02 -0.04 1.80 1.65 1x87A1 ARG 245 HG2 -0.02 -0.06 0.02 -0.04 1.67 1.58 1x87A1 ARG 245 HG3 -0.02 0.07 0.06 -0.04 1.67 1.75 1x87A1 ARG 245 HD2 -0.02 -0.08 -0.06 -0.04 3.22 3.01 1x87A1 ARG 245 HD3 -0.04 -0.00 -0.19 -0.04 3.22 2.95 1x87A1 LEU 246 H -0.01 0.66 0.04 -0.55 8.37 8.51 1x87A1 LEU 246 HA 0.03 -0.08 0.36 -0.75 4.35 3.90 1x87A1 LEU 246 HB2 0.04 0.11 0.13 -0.04 1.64 1.88 1x87A1 LEU 246 HB3 0.19 0.11 -0.06 -0.04 1.64 1.85 1x87A1 LEU 246 HG -0.07 0.01 -0.01 -0.04 1.64 1.52 1x87A1 LEU 246 HD13 -0.05 -0.01 -0.12 -0.04 0.93 0.72 1x87A1 LEU 246 HD23 -0.28 -0.02 -0.06 -0.04 0.89 0.48 1x87A1 VAL 247 H 0.03 0.49 -0.23 -0.55 8.24 7.98 1x87A1 VAL 247 HA 0.04 0.14 0.52 -0.75 4.13 4.08 1x87A1 VAL 247 HB 0.02 0.07 0.19 -0.04 2.12 2.36 1x87A1 VAL 247 HG13 0.02 -0.02 -0.07 -0.04 0.97 0.85 1x87A1 VAL 247 HG23 0.02 0.02 0.09 -0.04 0.95 1.05 1x87A1 GLU 248 H 0.02 0.38 -0.21 -0.55 8.60 8.24 1x87A1 GLU 248 HA 0.02 0.01 0.39 -0.75 4.29 3.96 1x87A1 GLU 248 HB2 0.01 0.01 0.14 -0.04 2.09 2.20 1x87A1 GLU 248 HB3 0.01 0.10 0.22 -0.04 1.99 2.27 1x87A1 GLU 248 HG2 0.01 -0.02 -0.08 -0.04 2.34 2.21 1x87A1 GLU 248 HG3 0.01 -0.02 0.08 -0.04 2.34 2.37 1x87A1 THR 249 H 0.04 0.38 -0.20 -0.55 8.28 7.94 1x87A1 THR 249 HA 0.02 0.04 0.45 -0.75 4.39 4.16 1x87A1 THR 249 HB 0.03 -0.06 0.11 -0.04 4.32 4.35 1x87A1 THR 249 HG23 0.00 0.05 -0.06 -0.04 1.22 1.17 1x87A1 GLY 250 H 0.04 0.41 -0.51 -0.55 8.43 7.83 1x87A1 GLY 250 HA2 0.02 0.05 0.25 -0.51 4.01 3.83 1x87A1 GLY 250 HA3 0.03 0.00 0.45 -0.51 4.01 3.98 1x87A1 PHE 251 H 0.18 0.14 -0.28 -0.55 8.34 7.82 1x87A1 PHE 251 HA -0.01 0.08 0.63 -0.75 4.62 4.57 1x87A1 PHE 251 HB2 -0.01 -0.05 -0.03 -0.04 3.15 3.01 1x87A1 PHE 251 HB3 -0.02 -0.01 0.05 -0.04 3.06 3.04 1x87A1 PHE 251 HD2 -0.02 -0.01 -0.21 -0.04 7.28 7.00 1x87A1 PHE 251 HE2 -0.03 -0.01 -0.17 -0.04 7.38 7.14 1x87A1 PHE 251 HZ -0.03 -0.03 -0.19 -0.04 7.32 7.03 1x87A1 VAL 252 H -0.69 0.19 0.09 -0.55 8.24 7.28 1x87A1 VAL 252 HA -0.26 0.19 0.82 -0.75 4.13 4.13 1x87A1 VAL 252 HB -0.21 -0.05 0.04 -0.04 2.12 1.86 1x87A1 VAL 252 HG13 -0.11 0.11 -0.27 -0.04 0.97 0.66 1x87A1 VAL 252 HG23 -0.09 0.03 -0.28 -0.04 0.95 0.57 1x87A1 PRO 253 HA -0.25 0.05 0.62 -0.51 4.44 4.35 1x87A1 PRO 253 HB2 -0.01 0.19 0.03 -0.04 2.28 2.46 1x87A1 PRO 253 HB3 0.12 -0.08 -0.00 -0.04 2.02 2.01 1x87A1 PRO 253 HG2 -0.04 0.05 -0.17 -0.04 2.03 1.83 1x87A1 PRO 253 HG3 0.05 -0.03 -0.03 -0.04 2.03 1.98 1x87A1 PRO 253 HD2 -0.10 0.15 0.09 -0.04 3.68 3.78 1x87A1 PRO 253 HD3 0.01 0.08 -0.06 -0.04 3.65 3.64 1x87A1 ASP 254 H -0.08 0.21 0.33 -0.55 8.40 8.31 1x87A1 ASP 254 HA 0.03 0.15 0.69 -0.75 4.63 4.74 1x87A1 ASP 254 HB2 -0.21 0.00 0.16 -0.04 2.71 2.62 1x87A1 ASP 254 HB3 -0.14 0.04 0.11 -0.04 2.70 2.67 1x87A1 VAL 255 H -0.02 0.40 0.26 -0.55 8.24 8.34 1x87A1 VAL 255 HA 0.11 0.35 1.00 -0.75 4.13 4.84 1x87A1 VAL 255 HB 0.07 -0.10 0.05 -0.04 2.12 2.10 1x87A1 VAL 255 HG13 0.33 -0.00 -0.13 -0.04 0.97 1.13 1x87A1 VAL 255 HG23 0.12 0.00 -0.24 -0.04 0.95 0.79 1x87A1 LEU 256 H -0.03 0.73 0.30 -0.55 8.37 8.81 1x87A1 LEU 256 HA -0.06 0.26 1.03 -0.75 4.35 4.82 1x87A1 LEU 256 HB2 -0.06 0.02 -0.27 -0.04 1.64 1.29 1x87A1 LEU 256 HB3 -0.14 0.01 -0.08 -0.04 1.64 1.40 1x87A1 LEU 256 HG -0.20 -0.09 -0.22 -0.04 1.64 1.09 1x87A1 LEU 256 HD13 -0.03 0.01 0.02 -0.04 0.93 0.90 1x87A1 LEU 256 HD23 -0.10 0.01 -0.16 -0.04 0.89 0.60 1x87A1 THR 257 H -0.11 0.51 0.33 -0.55 8.28 8.46 1x87A1 THR 257 HA -0.36 0.32 0.69 -0.75 4.39 4.29 1x87A1 THR 257 HB -0.03 -0.12 -0.04 -0.04 4.32 4.09 1x87A1 THR 257 HG23 -0.45 -0.04 0.06 -0.04 1.22 0.76 1x87A1 ASP 258 H 0.00 0.25 0.26 -0.55 8.40 8.37 1x87A1 ASP 258 HA 0.06 -0.02 0.81 -0.75 4.63 4.73 1x87A1 ASP 258 HB2 0.09 0.22 -0.19 -0.04 2.71 2.78 1x87A1 ASP 258 HB3 0.03 -0.08 0.06 -0.04 2.70 2.67 1x87A1 GLN 259 H 0.03 0.69 0.35 -0.55 8.47 9.00 1x87A1 GLN 259 HA 0.04 0.12 0.75 -0.75 4.36 4.52 1x87A1 GLN 259 HB2 -0.07 0.12 0.22 -0.04 2.15 2.38 1x87A1 GLN 259 HB3 -0.06 -0.04 0.29 -0.04 2.02 2.17 1x87A1 GLN 259 HG2 -0.13 0.07 0.18 -0.04 2.40 2.48 1x87A1 GLN 259 HG3 -0.22 -0.07 -0.15 -0.04 2.39 1.91 1x87A1 GLN 259 HE21 -0.83 0.01 -0.03 -0.04 6.97 6.08 1x87A1 GLN 259 HE22 -1.33 -0.03 -0.03 -0.04 7.69 6.26 1x87A1 THR 260 H 0.12 0.02 0.01 -0.55 8.28 7.88 1x87A1 THR 260 HA 0.07 0.06 0.69 -0.75 4.39 4.45 1x87A1 THR 260 HB 0.14 -0.04 0.03 -0.04 4.32 4.40 1x87A1 THR 260 HG23 0.14 -0.00 -0.02 -0.04 1.22 1.30 1x87A1 SER 261 H 0.11 0.15 0.00 -0.55 8.46 8.17 1x87A1 SER 261 HA 0.33 0.20 0.54 -0.75 4.49 4.80 1x87A1 SER 261 HB2 -0.10 -0.01 0.19 -0.04 3.95 3.99 1x87A1 SER 261 HB3 0.15 0.09 0.08 -0.04 3.93 4.21 1x87A1 ALA 262 H 0.21 0.47 -0.35 -0.55 8.40 8.18 1x87A1 ALA 262 HA 0.07 0.03 0.21 -0.75 4.34 3.90 1x87A1 ALA 262 HB3 0.02 0.02 -0.08 -0.04 1.41 1.33 1x87A1 HIS 263 H 0.30 0.07 -0.21 -0.55 8.41 8.02 1x87A1 HIS 263 HA 0.03 0.07 0.49 -0.75 4.63 4.46 1x87A1 HIS 263 HB2 0.03 0.02 0.04 -0.04 3.26 3.30 1x87A1 HIS 263 HB3 0.04 0.03 -0.01 -0.04 3.20 3.22 1x87A1 HIS 263 HD2 -0.02 0.02 -0.16 -0.04 6.97 6.77 1x87A1 HIS 263 HE1 0.03 -0.03 0.00 -0.04 7.75 7.71 1x87A1 ASP 264 H -0.41 0.36 -0.52 -0.55 8.40 7.28 1x87A1 ASP 264 HA -0.11 0.23 0.86 -0.75 4.63 4.85 1x87A1 ASP 264 HB2 -0.38 0.11 -0.13 -0.04 2.71 2.26 1x87A1 ASP 264 HB3 -0.40 -0.01 0.17 -0.04 2.70 2.43 1x87A1 PRO 265 HA 0.15 0.04 0.51 -0.51 4.44 4.63 1x87A1 PRO 265 HB2 0.08 0.04 0.08 -0.04 2.28 2.43 1x87A1 PRO 265 HB3 0.00 0.03 0.03 -0.04 2.02 2.04 1x87A1 PRO 265 HG2 0.03 0.02 0.01 -0.04 2.03 2.05 1x87A1 PRO 265 HG3 0.00 0.09 0.02 -0.04 2.03 2.10 1x87A1 PRO 265 HD2 -0.01 0.13 0.11 -0.04 3.68 3.86 1x87A1 PRO 265 HD3 -0.02 0.29 -0.28 -0.04 3.65 3.59 1x87A1 LEU 266 H 0.01 0.02 -0.28 -0.55 8.37 7.57 1x87A1 LEU 266 HA -0.06 0.20 0.86 -0.75 4.35 4.60 1x87A1 LEU 266 HB2 -0.01 -0.03 0.06 -0.04 1.64 1.63 1x87A1 LEU 266 HB3 -0.06 -0.01 0.04 -0.04 1.64 1.57 1x87A1 LEU 266 HG -0.03 -0.02 0.05 -0.04 1.64 1.60 1x87A1 LEU 266 HD13 -0.03 0.01 -0.02 -0.04 0.93 0.85 1x87A1 LEU 266 HD23 -0.26 0.03 0.06 -0.04 0.89 0.67 1x87A1 ASN 267 H -0.05 -0.02 0.00 -0.55 8.53 7.91 1x87A1 ASN 267 HA -0.12 0.24 0.75 -0.75 4.76 4.88 1x87A1 ASN 267 HB2 -0.05 -0.03 0.04 -0.04 2.88 2.80 1x87A1 ASN 267 HB3 -0.03 0.02 0.08 -0.04 2.79 2.82 1x87A1 ASN 267 HD21 0.01 0.04 -0.06 -0.04 7.03 6.98 1x87A1 ASN 267 HD22 -0.01 -0.03 -0.01 -0.04 7.74 7.65 1x87A1 GLY 268 H 0.01 0.35 0.02 -0.55 8.43 8.26 1x87A1 GLY 268 HA2 0.00 0.11 0.81 -0.51 4.01 4.42 1x87A1 GLY 268 HA3 -0.06 0.03 0.43 -0.51 4.01 3.90 1x87A1 TYR 269 H 0.19 0.34 0.10 -0.55 8.29 8.36 1x87A1 TYR 269 HA 0.04 -0.15 0.16 -0.75 4.56 3.86 1x87A1 TYR 269 HB2 0.02 0.07 -0.18 -0.04 3.06 2.92 1x87A1 TYR 269 HB3 0.06 0.04 -0.04 -0.04 2.98 3.00 1x87A1 TYR 269 HD2 0.03 -0.06 -0.40 -0.04 7.15 6.67 1x87A1 TYR 269 HE2 0.11 -0.06 -0.10 -0.04 6.85 6.76 1x87A1 ILE 270 H -0.42 -0.01 0.15 -0.55 8.25 7.41 1x87A1 ILE 270 HA 0.03 0.26 0.75 -0.75 4.18 4.46 1x87A1 ILE 270 HB -0.18 -0.17 0.14 -0.04 1.89 1.64 1x87A1 ILE 270 HG12 -0.07 0.03 0.04 -0.04 1.49 1.44 1x87A1 ILE 270 HG13 -0.05 -0.12 0.02 -0.04 1.21 1.01 1x87A1 ILE 270 HG23 -0.04 0.03 -0.10 -0.04 0.93 0.78 1x87A1 ILE 270 HD13 0.07 0.04 -0.11 -0.04 0.88 0.84 1x87A1 PRO 271 HA 0.10 0.02 0.36 -0.51 4.44 4.42 1x87A1 PRO 271 HB2 -0.15 0.04 -0.11 -0.04 2.28 2.01 1x87A1 PRO 271 HB3 -0.11 0.02 -0.26 -0.04 2.02 1.62 1x87A1 PRO 271 HG2 -0.74 0.03 0.04 -0.04 2.03 1.32 1x87A1 PRO 271 HG3 -0.47 0.10 0.01 -0.04 2.03 1.63 1x87A1 PRO 271 HD2 -0.29 0.03 0.14 -0.04 3.68 3.51 1x87A1 PRO 271 HD3 -0.35 0.38 0.20 -0.04 3.65 3.84 1x87A1 ALA 272 H 0.05 0.11 0.13 -0.55 8.40 8.15 1x87A1 ALA 272 HA -0.02 -0.07 0.53 -0.75 4.34 4.02 1x87A1 ALA 272 HB3 0.01 0.02 0.01 -0.04 1.41 1.41 1x87A1 GLY 273 H -0.03 0.07 0.13 -0.55 8.43 8.06 1x87A1 GLY 273 HA2 -0.02 -0.02 0.28 -0.51 4.01 3.74 1x87A1 GLY 273 HA3 -0.02 0.20 0.59 -0.51 4.01 4.26 1x87A1 LEU 274 H -0.04 0.35 -0.15 -0.55 8.37 7.99 1x87A1 LEU 274 HA -0.02 0.13 0.96 -0.75 4.35 4.67 1x87A1 LEU 274 HB2 -0.05 0.10 -0.00 -0.04 1.64 1.64 1x87A1 LEU 274 HB3 -0.01 -0.05 -0.19 -0.04 1.64 1.35 1x87A1 LEU 274 HG -0.06 0.04 -0.39 -0.04 1.64 1.19 1x87A1 LEU 274 HD13 -0.13 0.01 -0.09 -0.04 0.93 0.67 1x87A1 LEU 274 HD23 -0.01 0.02 -0.17 -0.04 0.89 0.69 1x87A1 THR 275 H -0.01 0.13 0.13 -0.55 8.28 7.98 1x87A1 THR 275 HA -0.01 0.16 0.58 -0.75 4.39 4.37 1x87A1 THR 275 HB -0.00 -0.01 0.19 -0.04 4.32 4.46 1x87A1 THR 275 HG23 -0.01 0.06 0.07 -0.04 1.22 1.30 1x87A1 LEU 276 H -0.01 0.20 0.18 -0.55 8.37 8.20 1x87A1 LEU 276 HA 0.02 0.15 0.46 -0.75 4.35 4.22 1x87A1 LEU 276 HB2 0.00 -0.05 0.13 -0.04 1.64 1.68 1x87A1 LEU 276 HB3 0.01 0.07 0.04 -0.04 1.64 1.72 1x87A1 LEU 276 HG -0.01 0.02 0.13 -0.04 1.64 1.74 1x87A1 LEU 276 HD13 -0.01 -0.00 0.04 -0.04 0.93 0.91 1x87A1 LEU 276 HD23 -0.01 0.01 -0.04 -0.04 0.89 0.81 1x87A1 ASP 277 H 0.01 0.05 -0.16 -0.55 8.40 7.75 1x87A1 ASP 277 HA 0.02 0.15 0.54 -0.75 4.63 4.58 1x87A1 ASP 277 HB2 0.01 -0.07 0.08 -0.04 2.71 2.69 1x87A1 ASP 277 HB3 0.01 0.07 -0.05 -0.04 2.70 2.69 1x87A1 GLU 278 H 0.01 0.00 -0.13 -0.55 8.60 7.94 1x87A1 GLU 278 HA 0.03 0.08 0.54 -0.75 4.29 4.18 1x87A1 GLU 278 HB2 0.01 -0.12 0.16 -0.04 2.09 2.10 1x87A1 GLU 278 HB3 0.01 0.10 0.05 -0.04 1.99 2.11 1x87A1 GLU 278 HG2 0.01 0.07 0.07 -0.04 2.34 2.45 1x87A1 GLU 278 HG3 0.01 -0.07 0.05 -0.04 2.34 2.30 1x87A1 ALA 279 H 0.04 0.57 -0.36 -0.55 8.40 8.11 1x87A1 ALA 279 HA 0.16 0.04 0.47 -0.75 4.34 4.25 1x87A1 ALA 279 HB3 0.14 0.05 0.03 -0.04 1.41 1.59 1x87A1 ALA 280 H 0.06 0.42 -0.10 -0.55 8.40 8.23 1x87A1 ALA 280 HA 0.02 0.08 0.41 -0.75 4.34 4.10 1x87A1 ALA 280 HB3 0.02 0.01 0.12 -0.04 1.41 1.52 1x87A1 GLU 281 H 0.04 0.45 -0.16 -0.55 8.60 8.39 1x87A1 GLU 281 HA 0.02 0.05 0.50 -0.75 4.29 4.10 1x87A1 GLU 281 HB2 0.02 0.01 0.10 -0.04 2.09 2.19 1x87A1 GLU 281 HB3 0.03 0.03 0.12 -0.04 1.99 2.13 1x87A1 GLU 281 HG2 0.02 -0.01 0.04 -0.04 2.34 2.35 1x87A1 GLU 281 HG3 0.02 -0.02 -0.00 -0.04 2.34 2.29 1x87A1 LEU 282 H 0.08 0.48 -0.15 -0.55 8.37 8.24 1x87A1 LEU 282 HA 0.07 -0.04 0.43 -0.75 4.35 4.07 1x87A1 LEU 282 HB2 0.08 0.01 0.12 -0.04 1.64 1.81 1x87A1 LEU 282 HB3 0.23 0.13 0.16 -0.04 1.64 2.12 1x87A1 LEU 282 HG 0.24 0.01 -0.22 -0.04 1.64 1.63 1x87A1 LEU 282 HD13 0.06 -0.04 0.01 -0.04 0.93 0.93 1x87A1 LEU 282 HD23 0.01 -0.00 -0.09 -0.04 0.89 0.76 1x87A1 ARG 283 H 0.13 0.73 -0.10 -0.55 8.46 8.67 1x87A1 ARG 283 HA -0.26 -0.04 0.29 -0.75 4.34 3.57 1x87A1 ARG 283 HB2 -0.22 0.13 0.13 -0.04 1.90 1.89 1x87A1 ARG 283 HB3 -0.09 0.07 0.13 -0.04 1.80 1.87 1x87A1 ARG 283 HG2 -0.17 -0.06 -0.13 -0.04 1.67 1.26 1x87A1 ARG 283 HG3 -0.51 0.04 0.05 -0.04 1.67 1.22 1x87A1 ARG 283 HD2 -0.11 -0.07 -0.01 -0.04 3.22 2.99 1x87A1 ARG 283 HD3 -0.18 -0.09 -0.05 -0.04 3.22 2.86 1x87A1 ALA 284 H -0.00 0.31 -0.44 -0.55 8.40 7.72 1x87A1 ALA 284 HA -0.02 0.04 0.33 -0.75 4.34 3.94 1x87A1 ALA 284 HB3 -0.00 -0.01 0.08 -0.04 1.41 1.44 1x87A1 ARG 285 H 0.02 0.49 0.05 -0.55 8.46 8.47 1x87A1 ARG 285 HA 0.01 0.03 0.54 -0.75 4.34 4.17 1x87A1 ARG 285 HB2 0.02 0.02 0.14 -0.04 1.90 2.03 1x87A1 ARG 285 HB3 0.03 -0.01 0.12 -0.04 1.80 1.89 1x87A1 ARG 285 HG2 0.02 -0.00 0.06 -0.04 1.67 1.71 1x87A1 ARG 285 HG3 0.01 -0.05 0.03 -0.04 1.67 1.63 1x87A1 ARG 285 HD2 0.02 -0.02 -0.14 -0.04 3.22 3.05 1x87A1 ARG 285 HD3 0.02 -0.04 -0.03 -0.04 3.22 3.13 1x87A1 ASP 286 H 0.04 0.68 -0.11 -0.55 8.40 8.46 1x87A1 ASP 286 HA 0.03 0.16 0.85 -0.75 4.63 4.91 1x87A1 ASP 286 HB2 0.03 0.06 -0.20 -0.04 2.71 2.56 1x87A1 ASP 286 HB3 0.05 -0.03 0.15 -0.04 2.70 2.83 1x87A1 PRO 287 HA 0.03 0.16 0.44 -0.51 4.44 4.55 1x87A1 PRO 287 HB2 0.02 -0.05 0.03 -0.04 2.28 2.24 1x87A1 PRO 287 HB3 -0.00 0.04 0.11 -0.04 2.02 2.13 1x87A1 PRO 287 HG2 0.01 -0.01 0.07 -0.04 2.03 2.05 1x87A1 PRO 287 HG3 -0.01 0.19 0.11 -0.04 2.03 2.28 1x87A1 PRO 287 HD2 0.02 0.06 0.08 -0.04 3.68 3.80 1x87A1 PRO 287 HD3 0.01 0.30 -0.38 -0.04 3.65 3.53 1x87A1 LYS 288 H 0.04 0.14 -0.26 -0.55 8.42 7.78 1x87A1 LYS 288 HA 0.05 0.09 0.38 -0.75 4.32 4.09 1x87A1 LYS 288 HB2 0.03 -0.00 0.07 -0.04 1.87 1.92 1x87A1 LYS 288 HB3 0.03 0.03 -0.03 -0.04 1.79 1.78 1x87A1 LYS 288 HG2 0.03 0.03 0.02 -0.04 1.46 1.49 1x87A1 LYS 288 HG3 0.03 -0.01 -0.02 -0.04 1.46 1.41 1x87A1 LYS 288 HD2 0.02 0.01 0.01 -0.04 1.69 1.69 1x87A1 LYS 288 HD3 0.02 0.00 0.00 -0.04 1.68 1.66 1x87A1 LYS 288 HE2 0.01 0.01 0.00 -0.04 2.99 2.97 1x87A1 LYS 288 HE3 0.02 0.01 -0.00 -0.04 2.99 2.97 1x87A1 GLN 289 H 0.06 0.22 -0.10 -0.55 8.47 8.10 1x87A1 GLN 289 HA 0.03 0.06 0.56 -0.75 4.36 4.26 1x87A1 GLN 289 HB2 0.03 -0.03 0.10 -0.04 2.15 2.22 1x87A1 GLN 289 HB3 0.06 0.14 0.12 -0.04 2.02 2.30 1x87A1 GLN 289 HG2 0.02 0.01 -0.02 -0.04 2.40 2.37 1x87A1 GLN 289 HG3 0.02 -0.02 -0.09 -0.04 2.39 2.26 1x87A1 GLN 289 HE21 0.01 0.01 0.00 -0.04 6.97 6.95 1x87A1 GLN 289 HE22 0.00 -0.00 -0.00 -0.04 7.69 7.65 1x87A1 TYR 290 H 0.18 0.41 -0.22 -0.55 8.29 8.11 1x87A1 TYR 290 HA 0.02 -0.02 0.34 -0.75 4.56 4.15 1x87A1 TYR 290 HB2 0.02 0.01 -0.09 -0.04 3.06 2.96 1x87A1 TYR 290 HB3 0.02 0.16 0.19 -0.04 2.98 3.31 1x87A1 TYR 290 HD2 0.03 -0.02 -0.16 -0.04 7.15 6.96 1x87A1 TYR 290 HE2 0.04 0.01 -0.05 -0.04 6.85 6.80 1x87A1 ILE 291 H 0.22 0.60 0.03 -0.55 8.25 8.55 1x87A1 ILE 291 HA 0.19 0.13 0.40 -0.75 4.18 4.15 1x87A1 ILE 291 HB 0.08 0.03 0.14 -0.04 1.89 2.11 1x87A1 ILE 291 HG12 0.09 -0.10 -0.15 -0.04 1.49 1.29 1x87A1 ILE 291 HG13 0.15 0.07 0.09 -0.04 1.21 1.48 1x87A1 ILE 291 HG23 0.05 -0.02 -0.12 -0.04 0.93 0.80 1x87A1 ILE 291 HD13 0.04 -0.02 -0.08 -0.04 0.88 0.79 1x87A1 ALA 292 H 0.05 0.44 -0.31 -0.55 8.40 8.03 1x87A1 ALA 292 HA 0.02 0.02 0.48 -0.75 4.34 4.09 1x87A1 ALA 292 HB3 0.02 0.02 0.13 -0.04 1.41 1.54 1x87A1 ARG 293 H -0.02 0.62 -0.03 -0.55 8.46 8.48 1x87A1 ARG 293 HA -0.02 -0.01 0.49 -0.75 4.34 4.05 1x87A1 ARG 293 HB2 -0.14 0.13 0.20 -0.04 1.90 2.04 1x87A1 ARG 293 HB3 -0.08 -0.08 0.03 -0.04 1.80 1.63 1x87A1 ARG 293 HG2 -0.03 -0.05 0.03 -0.04 1.67 1.58 1x87A1 ARG 293 HG3 -0.03 0.18 0.10 -0.04 1.67 1.88 1x87A1 ARG 293 HD2 -0.02 -0.05 -0.03 -0.04 3.22 3.08 1x87A1 ARG 293 HD3 -0.06 -0.01 -0.07 -0.04 3.22 3.04 1x87A1 ALA 294 H -0.08 0.91 0.05 -0.55 8.40 8.72 1x87A1 ALA 294 HA 0.07 -0.12 0.38 -0.75 4.34 3.91 1x87A1 ALA 294 HB3 0.08 0.01 0.11 -0.04 1.41 1.57 1x87A1 LYS 295 H -0.01 0.72 -0.04 -0.55 8.42 8.54 1x87A1 LYS 295 HA -0.10 -0.04 0.38 -0.75 4.32 3.81 1x87A1 LYS 295 HB2 -0.01 0.14 0.17 -0.04 1.87 2.13 1x87A1 LYS 295 HB3 -0.02 -0.01 -0.00 -0.04 1.79 1.72 1x87A1 LYS 295 HG2 -0.03 -0.06 0.03 -0.04 1.46 1.37 1x87A1 LYS 295 HG3 -0.00 0.02 0.09 -0.04 1.46 1.53 1x87A1 LYS 295 HD2 0.02 0.02 -0.06 -0.04 1.69 1.63 1x87A1 LYS 295 HD3 0.00 0.02 -0.02 -0.04 1.68 1.64 1x87A1 LYS 295 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 1x87A1 LYS 295 HE3 0.02 -0.04 -0.01 -0.04 2.99 2.92 1x87A1 GLN 296 H -0.02 0.48 -0.26 -0.55 8.47 8.13 1x87A1 GLN 296 HA -0.01 0.05 0.52 -0.75 4.36 4.16 1x87A1 GLN 296 HB2 -0.01 0.09 0.17 -0.04 2.15 2.36 1x87A1 GLN 296 HB3 -0.00 -0.06 0.04 -0.04 2.02 1.96 1x87A1 GLN 296 HG2 -0.00 -0.02 0.04 -0.04 2.40 2.37 1x87A1 GLN 296 HG3 -0.01 0.04 0.08 -0.04 2.39 2.46 1x87A1 GLN 296 HE21 0.00 -0.07 -0.02 -0.04 6.97 6.84 1x87A1 GLN 296 HE22 0.00 0.01 0.02 -0.04 7.69 7.68 1x87A1 SER 297 H -0.00 0.72 0.04 -0.55 8.46 8.67 1x87A1 SER 297 HA 0.05 0.05 0.70 -0.75 4.49 4.53 1x87A1 SER 297 HB2 0.15 0.21 0.20 -0.04 3.95 4.47 1x87A1 SER 297 HB3 0.23 -0.17 0.10 -0.04 3.93 4.05 1x87A1 ILE 298 H -0.17 0.61 -0.15 -0.55 8.25 8.00 1x87A1 ILE 298 HA -0.13 -0.08 0.38 -0.75 4.18 3.59 1x87A1 ILE 298 HB -0.22 0.21 0.14 -0.04 1.89 1.98 1x87A1 ILE 298 HG12 -0.89 -0.14 -0.02 -0.04 1.49 0.40 1x87A1 ILE 298 HG13 -1.24 0.03 0.00 -0.04 1.21 -0.04 1x87A1 ILE 298 HG23 -0.18 -0.03 -0.11 -0.04 0.93 0.57 1x87A1 ILE 298 HD13 -0.38 -0.01 -0.11 -0.04 0.88 0.34 1x87A1 ALA 299 H -0.05 0.56 -0.10 -0.55 8.40 8.26 1x87A1 ALA 299 HA -0.01 -0.03 0.50 -0.75 4.34 4.05 1x87A1 ALA 299 HB3 -0.00 0.05 0.10 -0.04 1.41 1.52 1x87A1 ALA 300 H 0.03 0.36 -0.34 -0.55 8.40 7.90 1x87A1 ALA 300 HA 0.04 0.03 0.46 -0.75 4.34 4.12 1x87A1 ALA 300 HB3 0.04 0.03 0.17 -0.04 1.41 1.60 1x87A1 HIS 301 H 0.16 0.60 0.03 -0.55 8.41 8.66 1x87A1 HIS 301 HA 0.04 0.00 0.39 -0.75 4.63 4.30 1x87A1 HIS 301 HB2 0.11 -0.08 0.05 -0.04 3.26 3.30 1x87A1 HIS 301 HB3 0.02 0.14 0.18 -0.04 3.20 3.50 1x87A1 HIS 301 HD2 0.02 0.13 -0.21 -0.04 6.97 6.87 1x87A1 HIS 301 HE1 0.14 -0.15 -0.05 -0.04 7.75 7.65 1x87A1 VAL 302 H 0.06 0.60 -0.16 -0.55 8.24 8.19 1x87A1 VAL 302 HA 0.06 0.01 0.22 -0.75 4.13 3.67 1x87A1 VAL 302 HB 0.01 0.04 0.12 -0.04 2.12 2.25 1x87A1 VAL 302 HG13 0.12 -0.01 -0.11 -0.04 0.97 0.92 1x87A1 VAL 302 HG23 -0.06 0.01 -0.06 -0.04 0.95 0.80 1x87A1 ARG 303 H 0.05 0.53 -0.09 -0.55 8.46 8.41 1x87A1 ARG 303 HA 0.06 -0.02 0.48 -0.75 4.34 4.11 1x87A1 ARG 303 HB2 0.04 0.11 0.15 -0.04 1.90 2.15 1x87A1 ARG 303 HB3 0.03 -0.07 -0.06 -0.04 1.80 1.67 1x87A1 ARG 303 HG2 0.03 -0.08 0.03 -0.04 1.67 1.61 1x87A1 ARG 303 HG3 0.03 0.07 0.08 -0.04 1.67 1.81 1x87A1 ARG 303 HD2 0.02 0.00 -0.07 -0.04 3.22 3.14 1x87A1 ARG 303 HD3 0.02 -0.03 -0.02 -0.04 3.22 3.15 1x87A1 ALA 304 H 0.06 0.44 -0.33 -0.55 8.40 8.02 1x87A1 ALA 304 HA 0.03 -0.02 0.36 -0.75 4.34 3.96 1x87A1 ALA 304 HB3 0.04 0.03 -0.07 -0.04 1.41 1.37 1x87A1 LEU 306 HA 0.06 -0.08 0.27 -0.75 4.35 3.85 1x87A1 LEU 306 HB2 0.07 0.09 0.13 -0.04 1.64 1.89 1x87A1 LEU 306 HB3 0.06 -0.09 -0.11 -0.04 1.64 1.47 1x87A1 LEU 306 HG 0.10 -0.06 -0.04 -0.04 1.64 1.60 1x87A1 LEU 306 HD13 0.30 0.03 -0.00 -0.04 0.93 1.21 1x87A1 LEU 306 HD23 0.08 -0.03 -0.26 -0.04 0.89 0.65 1x87A1 ALA 307 H 0.02 0.51 -0.95 -0.55 8.40 7.44 1x87A1 ALA 307 HA 0.02 -0.06 0.31 -0.75 4.34 3.85 1x87A1 ALA 307 HB3 0.02 0.01 0.11 -0.04 1.41 1.50 1x87A1 GLN 309 HA -0.03 0.18 0.28 -0.75 4.36 4.04 1x87A1 GLN 309 HB2 -0.06 -0.06 0.04 -0.04 2.15 2.03 1x87A1 GLN 309 HB3 0.02 0.05 0.03 -0.04 2.02 2.08 1x87A1 GLN 309 HG2 0.04 -0.03 -0.18 -0.04 2.40 2.19 1x87A1 GLN 309 HG3 0.02 0.07 0.09 -0.04 2.39 2.53 1x87A1 GLN 309 HE21 0.17 0.21 0.23 -0.04 6.97 7.55 1x87A1 GLN 309 HE22 0.10 -0.04 0.11 -0.04 7.69 7.82 1x87A1 LYS 310 H 0.01 0.69 -0.56 -0.55 8.42 8.01 1x87A1 LYS 310 HA 0.02 -0.06 0.44 -0.75 4.32 3.96 1x87A1 LYS 310 HB2 0.02 0.26 0.15 -0.04 1.87 2.26 1x87A1 LYS 310 HB3 0.01 0.06 0.12 -0.04 1.79 1.93 1x87A1 LYS 310 HG2 0.02 -0.04 0.09 -0.04 1.46 1.48 1x87A1 LYS 310 HG3 0.02 -0.06 0.01 -0.04 1.46 1.39 1x87A1 LYS 310 HD2 0.01 -0.04 -0.01 -0.04 1.69 1.61 1x87A1 LYS 310 HD3 0.01 0.06 -0.08 -0.04 1.68 1.62 1x87A1 LYS 310 HE2 0.01 -0.01 0.02 -0.04 2.99 2.97 1x87A1 LYS 310 HE3 0.01 -0.07 -0.00 -0.04 2.99 2.89 1x87A1 GLN 311 H -0.01 0.43 0.19 -0.55 8.47 8.54 1x87A1 GLN 311 HA -0.01 0.04 0.57 -0.75 4.36 4.21 1x87A1 GLN 311 HB2 -0.03 0.05 -0.01 -0.04 2.15 2.12 1x87A1 GLN 311 HB3 -0.03 -0.05 0.13 -0.04 2.02 2.03 1x87A1 GLN 311 HG2 -0.00 0.21 0.07 -0.04 2.40 2.63 1x87A1 GLN 311 HG3 -0.01 -0.04 0.01 -0.04 2.39 2.32 1x87A1 GLN 311 HE21 0.00 -0.08 -0.03 -0.04 6.97 6.82 1x87A1 GLN 311 HE22 0.00 0.01 -0.02 -0.04 7.69 7.65 1x87A1 GLY 312 H -0.01 0.45 -0.44 -0.55 8.43 7.88 1x87A1 GLY 312 HA2 -0.00 0.00 0.18 -0.51 4.01 3.68 1x87A1 GLY 312 HA3 -0.01 0.09 0.49 -0.51 4.01 4.07 1x87A1 ALA 313 H -0.03 0.01 -0.14 -0.55 8.40 7.68 1x87A1 ALA 313 HA 0.00 0.22 0.42 -0.75 4.34 4.23 1x87A1 ALA 313 HB3 -0.05 -0.02 -0.18 -0.04 1.41 1.12 1x87A1 VAL 314 H 0.07 0.75 0.34 -0.55 8.24 8.86 1x87A1 VAL 314 HA -0.04 0.05 0.75 -0.75 4.13 4.12 1x87A1 VAL 314 HB 0.13 0.07 0.31 -0.04 2.12 2.59 1x87A1 VAL 314 HG13 -0.09 -0.04 -0.08 -0.04 0.97 0.72 1x87A1 VAL 314 HG23 -0.38 0.02 0.10 -0.04 0.95 0.65 1x87A1 THR 315 H 0.06 0.21 0.20 -0.55 8.28 8.21 1x87A1 THR 315 HA -0.08 0.30 1.15 -0.75 4.39 5.00 1x87A1 THR 315 HB -0.27 -0.03 -0.03 -0.04 4.32 3.94 1x87A1 THR 315 HG23 -0.09 0.01 -0.21 -0.04 1.22 0.89 1x87A1 PHE 316 H -0.35 0.55 0.38 -0.55 8.34 8.37 1x87A1 PHE 316 HA 0.40 0.21 0.57 -0.75 4.62 5.05 1x87A1 PHE 316 HB2 0.23 -0.10 -0.09 -0.04 3.15 3.15 1x87A1 PHE 316 HB3 0.28 0.13 -0.17 -0.04 3.06 3.26 1x87A1 PHE 316 HD2 0.07 0.03 -0.39 -0.04 7.28 6.94 1x87A1 PHE 316 HE2 -0.21 -0.01 -0.16 -0.04 7.38 6.96 1x87A1 PHE 316 HZ -0.61 0.01 -0.18 -0.04 7.32 6.50 1x87A1 ASP 317 H 0.44 0.63 0.37 -0.55 8.40 9.29 1x87A1 ASP 317 HA 0.27 0.07 0.70 -0.75 4.63 4.92 1x87A1 ASP 317 HB2 0.12 0.19 0.04 -0.04 2.71 3.02 1x87A1 ASP 317 HB3 0.18 -0.02 0.21 -0.04 2.70 3.03 1x87A1 TYR 318 H 0.23 0.23 0.24 -0.55 8.29 8.44 1x87A1 TYR 318 HA 0.01 0.17 0.93 -0.75 4.56 4.92 1x87A1 TYR 318 HB2 -0.03 -0.01 0.09 -0.04 3.06 3.07 1x87A1 TYR 318 HB3 -0.06 0.05 0.27 -0.04 2.98 3.20 1x87A1 TYR 318 HD2 -0.25 -0.02 -0.02 -0.04 7.15 6.83 1x87A1 TYR 318 HE2 -0.40 0.04 -0.06 -0.04 6.85 6.39 1x87A1 GLY 319 H 0.29 0.05 -0.22 -0.55 8.43 8.01 1x87A1 GLY 319 HA2 0.23 -0.01 0.33 -0.51 4.01 4.05 1x87A1 GLY 319 HA3 0.31 0.18 0.28 -0.51 4.01 4.27 1x87A1 ASN 320 H 0.15 -0.02 -0.14 -0.55 8.53 7.97 1x87A1 ASN 320 HA 0.09 0.29 0.80 -0.75 4.76 5.18 1x87A1 ASN 320 HB2 0.18 -0.03 0.22 -0.04 2.88 3.21 1x87A1 ASN 320 HB3 0.11 0.18 0.03 -0.04 2.79 3.07 1x87A1 ASN 320 HD21 0.06 -0.03 -0.09 -0.04 7.03 6.93 1x87A1 ASN 320 HD22 0.13 0.35 -0.00 -0.04 7.74 8.18 1x87A1 ASN 321 H 0.10 0.05 -0.21 -0.55 8.53 7.92 1x87A1 ASN 321 HA 0.06 0.01 0.26 -0.75 4.76 4.33 1x87A1 ASN 321 HB2 0.11 0.05 -0.33 -0.04 2.88 2.67 1x87A1 ASN 321 HB3 0.09 0.17 0.04 -0.04 2.79 3.04 1x87A1 ASN 321 HD21 0.09 0.05 0.02 -0.04 7.03 7.15 1x87A1 ASN 321 HD22 0.09 -0.04 0.04 -0.04 7.74 7.78 1x87A1 ILE 322 H 0.02 0.02 -0.27 -0.55 8.25 7.47 1x87A1 ILE 322 HA -0.07 0.14 0.21 -0.75 4.18 3.72 1x87A1 ILE 322 HB -0.02 -0.04 -0.04 -0.04 1.89 1.75 1x87A1 ILE 322 HG12 -0.16 0.09 -0.10 -0.04 1.49 1.28 1x87A1 ILE 322 HG13 -0.18 -0.02 -0.00 -0.04 1.21 0.97 1x87A1 ILE 322 HG23 0.01 0.02 -0.10 -0.04 0.93 0.82 1x87A1 ILE 322 HD13 -0.45 0.01 -0.08 -0.04 0.88 0.31 1x87A1 ARG 323 H -0.17 0.01 -0.13 -0.55 8.46 7.62 1x87A1 ARG 323 HA -0.32 0.18 0.40 -0.75 4.34 3.84 1x87A1 ARG 323 HB2 -0.66 -0.15 0.01 -0.04 1.90 1.06 1x87A1 ARG 323 HB3 -1.59 0.03 -0.23 -0.04 1.80 -0.03 1x87A1 ARG 323 HG2 -1.11 0.56 0.02 -0.04 1.67 1.10 1x87A1 ARG 323 HG3 -0.56 -0.06 -0.01 -0.04 1.67 1.00 1x87A1 ARG 323 HD2 -0.59 0.03 -0.06 -0.04 3.22 2.57 1x87A1 ARG 323 HD3 -0.32 -0.26 0.00 -0.04 3.22 2.60 1x87A1 GLN 324 H -0.09 0.04 -0.34 -0.55 8.47 7.53 1x87A1 GLN 324 HA 0.20 0.07 0.34 -0.75 4.36 4.22 1x87A1 GLN 324 HB2 0.25 -0.03 0.04 -0.04 2.15 2.37 1x87A1 GLN 324 HB3 0.08 0.08 0.08 -0.04 2.02 2.22 1x87A1 GLN 324 HG2 0.10 0.02 -0.02 -0.04 2.40 2.46 1x87A1 GLN 324 HG3 0.08 0.03 -0.17 -0.04 2.39 2.29 1x87A1 GLN 324 HE21 0.04 0.03 -0.01 -0.04 6.97 6.99 1x87A1 GLN 324 HE22 0.20 -0.02 -0.01 -0.04 7.69 7.82 1x87A1 VAL 325 H -0.02 0.43 -0.10 -0.55 8.24 8.00 1x87A1 VAL 325 HA -0.00 0.04 0.43 -0.75 4.13 3.84 1x87A1 VAL 325 HB -0.08 0.01 0.09 -0.04 2.12 2.11 1x87A1 VAL 325 HG13 -0.07 -0.00 -0.10 -0.04 0.97 0.76 1x87A1 VAL 325 HG23 -0.02 0.07 0.04 -0.04 0.95 1.01 1x87A1 ALA 326 H -0.07 0.50 -0.17 -0.55 8.40 8.12 1x87A1 ALA 326 HA -0.03 0.01 0.42 -0.75 4.34 3.98 1x87A1 ALA 326 HB3 -0.05 0.03 0.06 -0.04 1.41 1.40 1x87A1 LYS 327 H -0.02 0.51 -0.19 -0.55 8.42 8.17 1x87A1 LYS 327 HA 0.05 0.17 0.44 -0.75 4.32 4.22 1x87A1 LYS 327 HB2 0.18 0.10 0.13 -0.04 1.87 2.24 1x87A1 LYS 327 HB3 0.16 0.04 0.12 -0.04 1.79 2.07 1x87A1 LYS 327 HG2 0.12 0.04 0.03 -0.04 1.46 1.62 1x87A1 LYS 327 HG3 0.34 -0.05 -0.00 -0.04 1.46 1.70 1x87A1 LYS 327 HD2 0.08 0.03 -0.26 -0.04 1.69 1.49 1x87A1 LYS 327 HD3 0.06 -0.01 -0.05 -0.04 1.68 1.63 1x87A1 LYS 327 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1x87A1 LYS 327 HE3 0.13 -0.01 -0.03 -0.04 2.99 3.03 1x87A1 ASP 328 H 0.04 0.63 -0.04 -0.55 8.40 8.48 1x87A1 ASP 328 HA 0.03 0.01 0.47 -0.75 4.63 4.39 1x87A1 ASP 328 HB2 0.02 0.15 0.15 -0.04 2.71 2.98 1x87A1 ASP 328 HB3 0.02 -0.07 0.10 -0.04 2.70 2.71 1x87A1 GLU 329 H 0.01 0.29 -0.62 -0.55 8.60 7.73 1x87A1 GLU 329 HA 0.01 0.07 0.72 -0.75 4.29 4.33 1x87A1 GLU 329 HB2 -0.01 0.10 0.05 -0.04 2.09 2.19 1x87A1 GLU 329 HB3 -0.00 0.02 0.10 -0.04 1.99 2.06 1x87A1 GLU 329 HG2 -0.01 -0.01 -0.04 -0.04 2.34 2.24 1x87A1 GLU 329 HG3 0.00 -0.02 0.11 -0.04 2.34 2.38 1x87A1 GLY 330 H 0.02 0.47 -0.22 -0.55 8.43 8.16 1x87A1 GLY 330 HA2 0.02 0.01 0.25 -0.51 4.01 3.78 1x87A1 GLY 330 HA3 0.01 0.09 0.58 -0.51 4.01 4.18 1x87A1 VAL 331 H 0.01 0.54 -0.01 -0.55 8.24 8.24 1x87A1 VAL 331 HA 0.02 0.08 0.64 -0.75 4.13 4.12 1x87A1 VAL 331 HB 0.00 -0.07 -0.07 -0.04 2.12 1.94 1x87A1 VAL 331 HG13 0.03 -0.02 -0.14 -0.04 0.97 0.79 1x87A1 VAL 331 HG23 0.01 0.04 0.02 -0.04 0.95 0.98 1x87A1 ASP 332 H 0.03 0.26 0.11 -0.55 8.40 8.25 1x87A1 ASP 332 HA 0.04 0.08 0.13 -0.75 4.63 4.13 1x87A1 ASP 332 HB2 0.03 -0.01 0.07 -0.04 2.71 2.76 1x87A1 ASP 332 HB3 0.03 0.05 0.07 -0.04 2.70 2.80 1x87A1 ASP 333 H 0.04 0.10 -0.33 -0.55 8.40 7.66 1x87A1 ASP 333 HA 0.05 0.16 0.72 -0.75 4.63 4.81 1x87A1 ASP 333 HB2 0.05 0.03 0.03 -0.04 2.71 2.77 1x87A1 ASP 333 HB3 0.05 0.06 0.14 -0.04 2.70 2.91 1x87A1 ALA 334 H 0.04 0.36 -0.38 -0.55 8.40 7.87 1x87A1 ALA 334 HA -0.06 0.13 0.27 -0.75 4.34 3.93 1x87A1 ALA 334 HB3 -0.15 -0.01 0.05 -0.04 1.41 1.26 1x87A1 PHE 335 H 0.14 0.13 -0.25 -0.55 8.34 7.81 1x87A1 PHE 335 HA -0.28 0.15 0.59 -0.75 4.62 4.32 1x87A1 PHE 335 HB2 -0.07 0.02 0.04 -0.04 3.15 3.10 1x87A1 PHE 335 HB3 -0.09 0.02 0.13 -0.04 3.06 3.09 1x87A1 PHE 335 HD2 -0.08 0.04 -0.02 -0.04 7.28 7.18 1x87A1 PHE 335 HE2 -0.04 -0.01 -0.09 -0.04 7.38 7.19 1x87A1 PHE 335 HZ -0.03 -0.07 -0.11 -0.04 7.32 7.06 1x87A1 SER 336 H -0.03 0.40 -0.61 -0.55 8.46 7.67 1x87A1 SER 336 HA 0.06 0.05 0.40 -0.75 4.49 4.24 1x87A1 SER 336 HB2 0.07 -0.04 0.11 -0.04 3.95 4.05 1x87A1 SER 336 HB3 0.06 -0.09 0.06 -0.04 3.93 3.92 1x87A1 PHE 337 H -0.31 0.13 -0.32 -0.55 8.34 7.28 1x87A1 PHE 337 HA 0.05 0.23 0.56 -0.75 4.62 4.71 1x87A1 PHE 337 HB2 0.07 0.22 -0.04 -0.04 3.15 3.36 1x87A1 PHE 337 HB3 0.03 0.07 0.01 -0.04 3.06 3.13 1x87A1 PHE 337 HD2 0.03 0.03 -0.22 -0.04 7.28 7.08 1x87A1 PHE 337 HE2 -0.04 -0.07 -0.16 -0.04 7.38 7.07 1x87A1 PHE 337 HZ -0.10 -0.16 -0.10 -0.04 7.32 6.92 1x87A1 PRO 338 HA 0.06 0.07 0.52 -0.51 4.44 4.58 1x87A1 PRO 338 HB2 -0.00 0.05 0.08 -0.04 2.28 2.36 1x87A1 PRO 338 HB3 0.02 0.03 0.08 -0.04 2.02 2.11 1x87A1 PRO 338 HG2 0.15 0.02 0.07 -0.04 2.03 2.23 1x87A1 PRO 338 HG3 0.05 0.07 0.08 -0.04 2.03 2.18 1x87A1 PRO 338 HD2 0.31 0.42 0.31 -0.04 3.68 4.68 1x87A1 PRO 338 HD3 0.17 0.18 0.17 -0.04 3.65 4.13 1x87A1 GLY 339 H 0.06 0.12 0.22 -0.55 8.43 8.28 1x87A1 GLY 339 HA2 0.21 0.04 0.88 -0.51 4.01 4.63 1x87A1 GLY 339 HA3 0.09 -0.04 0.43 -0.51 4.01 3.98 1x87A1 PHE 340 H 0.44 0.33 0.32 -0.55 8.34 8.88 1x87A1 PHE 340 HA -0.09 0.16 0.27 -0.75 4.62 4.21 1x87A1 PHE 340 HB2 -0.52 0.06 0.07 -0.04 3.15 2.72 1x87A1 PHE 340 HB3 -0.10 0.17 0.13 -0.04 3.06 3.22 1x87A1 PHE 340 HD2 -0.25 0.01 0.07 -0.04 7.28 7.07 1x87A1 PHE 340 HE2 0.01 0.02 -0.09 -0.04 7.38 7.28 1x87A1 PHE 340 HZ 0.12 0.04 -0.06 -0.04 7.32 7.38 1x87A1 VAL 341 H -0.63 0.05 -0.10 -0.55 8.24 7.01 1x87A1 VAL 341 HA -0.55 0.02 0.53 -0.75 4.13 3.37 1x87A1 VAL 341 HB -0.33 0.02 0.07 -0.04 2.12 1.84 1x87A1 VAL 341 HG13 -0.86 0.01 0.02 -0.04 0.97 0.10 1x87A1 VAL 341 HG23 -0.10 0.01 -0.05 -0.04 0.95 0.77 1x87A1 PRO 342 HA -0.10 0.05 0.38 -0.51 4.44 4.25 1x87A1 PRO 342 HB2 -0.07 0.11 -0.02 -0.04 2.28 2.26 1x87A1 PRO 342 HB3 -0.02 0.04 0.09 -0.04 2.02 2.10 1x87A1 PRO 342 HG2 -0.02 -0.05 0.12 -0.04 2.03 2.03 1x87A1 PRO 342 HG3 -0.02 0.05 0.09 -0.04 2.03 2.11 1x87A1 PRO 342 HD2 -0.13 -0.02 -0.21 -0.04 3.68 3.28 1x87A1 PRO 342 HD3 -0.12 0.07 0.12 -0.04 3.65 3.68 1x87A1 ALA 343 H -0.24 0.28 -0.44 -0.55 8.40 7.45 1x87A1 ALA 343 HA -0.36 0.06 0.35 -0.75 4.34 3.64 1x87A1 ALA 343 HB3 -0.66 -0.01 0.02 -0.04 1.41 0.72 1x87A1 TYR 344 H -0.30 0.32 0.02 -0.55 8.29 7.78 1x87A1 TYR 344 HA -0.20 0.21 0.88 -0.75 4.56 4.70 1x87A1 TYR 344 HB2 -0.33 -0.00 0.10 -0.04 3.06 2.79 1x87A1 TYR 344 HB3 -0.29 -0.01 0.01 -0.04 2.98 2.65 1x87A1 TYR 344 HD2 -0.35 -0.02 -0.10 -0.04 7.15 6.64 1x87A1 TYR 344 HE2 -0.25 0.02 -0.12 -0.04 6.85 6.45 1x87A1 ILE 345 H -0.27 0.22 0.31 -0.55 8.25 7.97 1x87A1 ILE 345 HA -0.35 0.13 0.51 -0.75 4.18 3.72 1x87A1 ILE 345 HB -0.40 -0.11 0.16 -0.04 1.89 1.51 1x87A1 ILE 345 HG12 -0.23 0.02 -0.08 -0.04 1.49 1.16 1x87A1 ILE 345 HG13 -0.07 -0.01 -0.06 -0.04 1.21 1.02 1x87A1 ILE 345 HG23 -0.51 0.00 -0.12 -0.04 0.93 0.25 1x87A1 ILE 345 HD13 -0.30 0.02 -0.22 -0.04 0.88 0.34 1x87A1 ARG 346 H -0.30 0.69 0.14 -0.55 8.46 8.43 1x87A1 ARG 346 HA -0.24 -0.01 0.40 -0.75 4.34 3.73 1x87A1 ARG 346 HB2 -0.14 -0.11 -0.09 -0.04 1.90 1.52 1x87A1 ARG 346 HB3 -0.19 0.22 0.03 -0.04 1.80 1.81 1x87A1 ARG 346 HG2 -0.38 0.03 -0.10 -0.04 1.67 1.18 1x87A1 ARG 346 HG3 -0.37 -0.06 -0.07 -0.04 1.67 1.14 1x87A1 ARG 346 HD2 -0.03 -0.04 -0.05 -0.04 3.22 3.05 1x87A1 ARG 346 HD3 -0.29 0.01 -0.03 -0.04 3.22 2.87 1x87A1 PRO 347 HA -0.16 -0.04 0.53 -0.51 4.44 4.26 1x87A1 PRO 347 HB2 -0.12 0.12 -0.07 -0.04 2.28 2.16 1x87A1 PRO 347 HB3 -0.10 -0.03 0.05 -0.04 2.02 1.90 1x87A1 PRO 347 HG2 -0.16 0.24 -0.08 -0.04 2.03 1.98 1x87A1 PRO 347 HG3 -0.13 -0.01 -0.03 -0.04 2.03 1.81 1x87A1 PRO 347 HD2 -0.22 0.13 -0.78 -0.04 3.68 2.76 1x87A1 PRO 347 HD3 -0.21 0.17 -0.16 -0.04 3.65 3.41 1x87A1 LEU 348 H -0.22 0.39 -0.32 -0.55 8.37 7.68 1x87A1 LEU 348 HA -0.02 0.01 0.51 -0.75 4.35 4.10 1x87A1 LEU 348 HB2 0.04 0.12 0.11 -0.04 1.64 1.87 1x87A1 LEU 348 HB3 0.24 -0.07 -0.04 -0.04 1.64 1.72 1x87A1 LEU 348 HG -0.17 0.16 0.12 -0.04 1.64 1.71 1x87A1 LEU 348 HD13 -0.46 -0.03 -0.03 -0.04 0.93 0.37 1x87A1 LEU 348 HD23 -0.07 -0.02 -0.04 -0.04 0.89 0.71 1x87A1 PHE 349 H -0.37 0.38 -0.02 -0.55 8.34 7.78 1x87A1 PHE 349 HA -0.15 0.24 0.38 -0.75 4.62 4.33 1x87A1 PHE 349 HB2 -0.59 0.09 0.08 -0.04 3.15 2.70 1x87A1 PHE 349 HB3 -0.52 -0.03 -0.02 -0.04 3.06 2.44 1x87A1 PHE 349 HD2 -0.10 0.12 -0.00 -0.04 7.28 7.25 1x87A1 PHE 349 HE2 -0.14 -0.05 -0.03 -0.04 7.38 7.12 1x87A1 PHE 349 HZ 0.11 -0.05 -0.04 -0.04 7.32 7.30 1x87A1 CYS 350 H -0.23 0.37 -0.36 -0.55 8.50 7.73 1x87A1 CYS 350 HA -0.26 0.03 0.42 -0.75 4.58 4.02 1x87A1 CYS 350 HB2 -0.13 0.17 0.08 -0.04 2.97 3.05 1x87A1 CYS 350 HB3 -0.07 -0.19 -0.14 -0.04 2.97 2.54 1x87A1 GLU 351 H -0.06 0.37 -0.22 -0.55 8.60 8.14 1x87A1 GLU 351 HA -0.02 0.09 0.65 -0.75 4.29 4.25 1x87A1 GLU 351 HB2 0.01 0.04 0.12 -0.04 2.09 2.22 1x87A1 GLU 351 HB3 0.01 -0.06 0.20 -0.04 1.99 2.11 1x87A1 GLU 351 HG2 -0.01 -0.02 0.02 -0.04 2.34 2.28 1x87A1 GLU 351 HG3 -0.04 0.05 0.03 -0.04 2.34 2.35 1x87A1 GLY 352 H -0.03 0.53 -0.70 -0.55 8.43 7.69 1x87A1 GLY 352 HA2 0.01 0.08 0.28 -0.51 4.01 3.87 1x87A1 GLY 352 HA3 0.07 -0.09 0.45 -0.51 4.01 3.92 1x87A1 LYS 353 H 0.07 0.31 -0.36 -0.55 8.42 7.88 1x87A1 LYS 353 HA 0.04 0.08 -0.07 -0.75 4.32 3.62 1x87A1 LYS 353 HB2 0.24 -0.01 -0.11 -0.04 1.87 1.95 1x87A1 LYS 353 HB3 0.30 -0.04 -0.25 -0.04 1.79 1.76 1x87A1 LYS 353 HG2 0.06 -0.12 -0.15 -0.04 1.46 1.21 1x87A1 LYS 353 HG3 0.06 0.06 -0.11 -0.04 1.46 1.44 1x87A1 LYS 353 HD2 0.06 0.01 0.01 -0.04 1.69 1.72 1x87A1 LYS 353 HD3 0.10 -0.01 -0.08 -0.04 1.68 1.65 1x87A1 LYS 353 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.93 1x87A1 LYS 353 HE3 0.03 -0.02 -0.01 -0.04 2.99 2.95 1x87A1 GLY 354 H -0.13 0.48 0.23 -0.55 8.43 8.47 1x87A1 GLY 354 HA2 -1.47 0.01 0.30 -0.51 4.01 2.34 1x87A1 GLY 354 HA3 -0.45 0.09 0.33 -0.51 4.01 3.47 1x87A1 PRO 355 HA -0.38 0.04 0.27 -0.51 4.44 3.86 1x87A1 PRO 355 HB2 -0.11 0.00 0.01 -0.04 2.28 2.14 1x87A1 PRO 355 HB3 -0.02 -0.01 0.01 -0.04 2.02 1.95 1x87A1 PRO 355 HG2 -0.18 0.13 0.06 -0.04 2.03 2.00 1x87A1 PRO 355 HG3 -0.10 -0.01 0.03 -0.04 2.03 1.91 1x87A1 PRO 355 HD2 -0.60 0.16 0.18 -0.04 3.68 3.38 1x87A1 PRO 355 HD3 -1.87 0.08 0.12 -0.04 3.65 1.94 1x87A1 PHE 356 H 0.21 0.67 0.43 -0.55 8.34 9.10 1x87A1 PHE 356 HA 0.04 0.16 0.88 -0.75 4.62 4.94 1x87A1 PHE 356 HB2 -0.00 0.04 0.08 -0.04 3.15 3.23 1x87A1 PHE 356 HB3 0.14 0.05 0.24 -0.04 3.06 3.45 1x87A1 PHE 356 HD2 0.30 -0.01 -0.12 -0.04 7.28 7.42 1x87A1 PHE 356 HE2 -0.01 -0.03 -0.12 -0.04 7.38 7.18 1x87A1 PHE 356 HZ 0.05 -0.03 -0.09 -0.04 7.32 7.21 1x87A1 ARG 357 H -0.17 0.53 0.30 -0.55 8.46 8.56 1x87A1 ARG 357 HA 0.14 0.34 1.34 -0.75 4.34 5.42 1x87A1 ARG 357 HB2 -0.04 0.07 0.06 -0.04 1.90 1.95 1x87A1 ARG 357 HB3 0.01 -0.11 -0.07 -0.04 1.80 1.60 1x87A1 ARG 357 HG2 -0.05 0.16 0.01 -0.04 1.67 1.75 1x87A1 ARG 357 HG3 -0.03 -0.03 -0.13 -0.04 1.67 1.44 1x87A1 ARG 357 HD2 0.02 -0.01 -0.13 -0.04 3.22 3.06 1x87A1 ARG 357 HD3 -0.00 0.06 -0.11 -0.04 3.22 3.12 1x87A1 TRP 358 H -0.24 0.56 0.38 -0.55 7.97 8.12 1x87A1 TRP 358 HA -0.08 0.36 0.84 -0.75 4.62 4.98 1x87A1 TRP 358 HB2 -0.00 0.01 0.05 -0.04 3.23 3.25 1x87A1 TRP 358 HB3 0.01 0.00 -0.07 -0.04 3.23 3.13 1x87A1 TRP 358 HD1 0.05 -0.01 -0.25 -0.04 7.22 6.97 1x87A1 TRP 358 HE1 0.20 -0.02 -0.11 -0.04 10.20 10.23 1x87A1 TRP 358 HE3 0.37 -0.06 -0.44 -0.04 7.59 7.42 1x87A1 TRP 358 HZ2 0.31 0.01 -0.22 -0.04 7.44 7.49 1x87A1 TRP 358 HZ3 0.40 0.04 -0.19 -0.04 7.13 7.34 1x87A1 TRP 358 HH2 0.14 0.02 -0.20 -0.04 7.19 7.11 1x87A1 VAL 359 H 0.13 0.59 0.32 -0.55 8.24 8.73 1x87A1 VAL 359 HA -0.10 0.25 1.00 -0.75 4.13 4.54 1x87A1 VAL 359 HB 0.05 -0.10 0.04 -0.04 2.12 2.07 1x87A1 VAL 359 HG13 -0.01 0.03 -0.27 -0.04 0.97 0.68 1x87A1 VAL 359 HG23 0.00 0.02 -0.28 -0.04 0.95 0.64 1x87A1 ALA 360 H -0.11 0.73 0.18 -0.55 8.40 8.65 1x87A1 ALA 360 HA -0.00 0.13 0.77 -0.75 4.34 4.48 1x87A1 ALA 360 HB3 -0.10 -0.03 0.07 -0.04 1.41 1.32 1x87A1 LEU 361 H -0.01 0.50 0.22 -0.55 8.37 8.53 1x87A1 LEU 361 HA 0.06 0.10 0.30 -0.75 4.35 4.05 1x87A1 LEU 361 HB2 -0.01 0.11 0.01 -0.04 1.64 1.71 1x87A1 LEU 361 HB3 0.19 0.01 -0.03 -0.04 1.64 1.77 1x87A1 LEU 361 HG 0.06 -0.01 -0.04 -0.04 1.64 1.61 1x87A1 LEU 361 HD13 0.19 -0.02 -0.14 -0.04 0.93 0.92 1x87A1 LEU 361 HD23 0.16 0.01 -0.05 -0.04 0.89 0.97 1x87A1 SER 362 H -0.03 0.06 -0.27 -0.55 8.46 7.67 1x87A1 SER 362 HA 0.06 0.24 0.32 -0.75 4.49 4.35 1x87A1 SER 362 HB2 0.01 0.02 -0.05 -0.04 3.95 3.89 1x87A1 SER 362 HB3 -0.03 0.02 -0.09 -0.04 3.93 3.78 1x87A1 GLY 363 H -0.03 0.41 -0.41 -0.55 8.43 7.86 1x87A1 GLY 363 HA2 -0.05 0.09 0.31 -0.51 4.01 3.84 1x87A1 GLY 363 HA3 -0.01 0.11 0.72 -0.51 4.01 4.32 1x87A1 ASP 364 H -0.05 -0.01 -0.25 -0.55 8.40 7.54 1x87A1 ASP 364 HA -0.03 0.23 0.54 -0.75 4.63 4.62 1x87A1 ASP 364 HB2 -0.01 0.10 0.01 -0.04 2.71 2.76 1x87A1 ASP 364 HB3 -0.03 -0.15 0.13 -0.04 2.70 2.61 1x87A1 PRO 365 HA -0.53 0.10 0.46 -0.51 4.44 3.95 1x87A1 PRO 365 HB2 0.05 0.03 0.02 -0.04 2.28 2.34 1x87A1 PRO 365 HB3 0.06 0.09 0.14 -0.04 2.02 2.28 1x87A1 PRO 365 HG2 0.09 0.05 0.12 -0.04 2.03 2.25 1x87A1 PRO 365 HG3 -0.01 0.14 0.14 -0.04 2.03 2.26 1x87A1 PRO 365 HD2 0.02 0.01 0.24 -0.04 3.68 3.92 1x87A1 PRO 365 HD3 -0.02 0.35 0.41 -0.04 3.65 4.35 1x87A1 GLU 366 H -0.00 0.11 -0.29 -0.55 8.60 7.87 1x87A1 GLU 366 HA 0.25 0.09 0.50 -0.75 4.29 4.38 1x87A1 GLU 366 HB2 0.13 0.01 0.07 -0.04 2.09 2.26 1x87A1 GLU 366 HB3 0.07 0.03 -0.02 -0.04 1.99 2.03 1x87A1 GLU 366 HG2 0.13 0.01 0.02 -0.04 2.34 2.46 1x87A1 GLU 366 HG3 0.25 0.02 0.04 -0.04 2.34 2.61 1x87A1 ASP 367 H -0.04 0.23 -0.23 -0.55 8.40 7.80 1x87A1 ASP 367 HA 0.02 0.10 0.54 -0.75 4.63 4.54 1x87A1 ASP 367 HB2 -0.06 0.20 0.15 -0.04 2.71 2.96 1x87A1 ASP 367 HB3 -0.00 0.06 -0.00 -0.04 2.70 2.71 1x87A1 ILE 368 H -0.17 0.24 -0.32 -0.55 8.25 7.45 1x87A1 ILE 368 HA 0.18 0.04 0.34 -0.75 4.18 3.99 1x87A1 ILE 368 HB -0.40 0.18 0.11 -0.04 1.89 1.73 1x87A1 ILE 368 HG12 -0.34 -0.04 -0.10 -0.04 1.49 0.96 1x87A1 ILE 368 HG13 -0.58 -0.03 -0.39 -0.04 1.21 0.17 1x87A1 ILE 368 HG23 0.04 0.02 -0.24 -0.04 0.93 0.71 1x87A1 ILE 368 HD13 -0.16 0.00 -0.25 -0.04 0.88 0.44 1x87A1 TYR 369 H -0.16 0.40 0.00 -0.55 8.29 7.98 1x87A1 TYR 369 HA 0.13 0.07 0.38 -0.75 4.56 4.38 1x87A1 TYR 369 HB2 0.07 0.00 0.12 -0.04 3.06 3.21 1x87A1 TYR 369 HB3 0.07 -0.01 0.04 -0.04 2.98 3.04 1x87A1 TYR 369 HD2 0.08 -0.06 -0.05 -0.04 7.15 7.08 1x87A1 TYR 369 HE2 0.04 0.02 -0.03 -0.04 6.85 6.85 1x87A1 LYS 370 H 0.17 0.52 -0.31 -0.55 8.42 8.25 1x87A1 LYS 370 HA 0.13 0.01 0.53 -0.75 4.32 4.23 1x87A1 LYS 370 HB2 0.09 0.12 0.13 -0.04 1.87 2.16 1x87A1 LYS 370 HB3 0.07 -0.05 -0.03 -0.04 1.79 1.74 1x87A1 LYS 370 HG2 0.07 -0.07 0.01 -0.04 1.46 1.43 1x87A1 LYS 370 HG3 0.11 0.04 0.04 -0.04 1.46 1.62 1x87A1 LYS 370 HD2 0.05 -0.06 -0.03 -0.04 1.69 1.61 1x87A1 LYS 370 HD3 0.03 0.07 0.00 -0.04 1.68 1.74 1x87A1 LYS 370 HE2 0.04 -0.06 -0.00 -0.04 2.99 2.93 1x87A1 LYS 370 HE3 0.06 -0.09 -0.03 -0.04 2.99 2.88 1x87A1 THR 371 H 0.21 0.47 -0.12 -0.55 8.28 8.29 1x87A1 THR 371 HA 0.16 -0.01 0.44 -0.75 4.39 4.23 1x87A1 THR 371 HB 0.29 -0.06 -0.02 -0.04 4.32 4.49 1x87A1 THR 371 HG23 0.05 0.03 -0.01 -0.04 1.22 1.25 1x87A1 ASP 372 H 0.35 0.69 -0.14 -0.55 8.40 8.75 1x87A1 ASP 372 HA 0.37 -0.00 0.45 -0.75 4.63 4.69 1x87A1 ASP 372 HB2 0.25 0.14 0.13 -0.04 2.71 3.19 1x87A1 ASP 372 HB3 0.17 -0.02 -0.10 -0.04 2.70 2.71 1x87A1 GLU 373 H 0.17 0.53 -0.15 -0.55 8.60 8.60 1x87A1 GLU 373 HA 0.09 -0.01 0.40 -0.75 4.29 4.01 1x87A1 GLU 373 HB2 0.09 0.19 0.15 -0.04 2.09 2.48 1x87A1 GLU 373 HB3 0.06 -0.09 0.02 -0.04 1.99 1.94 1x87A1 GLU 373 HG2 0.10 0.19 0.11 -0.04 2.34 2.69 1x87A1 GLU 373 HG3 0.06 -0.05 0.03 -0.04 2.34 2.34 1x87A1 VAL 374 H 0.16 0.39 -0.30 -0.55 8.24 7.94 1x87A1 VAL 374 HA 0.05 -0.03 0.37 -0.75 4.13 3.77 1x87A1 VAL 374 HB 0.04 -0.06 0.06 -0.04 2.12 2.12 1x87A1 VAL 374 HG13 0.07 0.02 0.03 -0.04 0.97 1.05 1x87A1 VAL 374 HG23 0.31 0.00 -0.14 -0.04 0.95 1.08 1x87A1 ILE 375 H 0.22 0.54 -0.10 -0.55 8.25 8.36 1x87A1 ILE 375 HA 0.24 -0.05 0.52 -0.75 4.18 4.13 1x87A1 ILE 375 HB 0.19 0.24 0.15 -0.04 1.89 2.42 1x87A1 ILE 375 HG12 -0.04 0.12 0.03 -0.04 1.49 1.56 1x87A1 ILE 375 HG13 0.15 -0.01 -0.06 -0.04 1.21 1.26 1x87A1 ILE 375 HG23 0.17 -0.02 -0.19 -0.04 0.93 0.85 1x87A1 ILE 375 HD13 -0.84 -0.03 -0.07 -0.04 0.88 -0.09 1x87A1 LEU 376 H 0.11 0.49 -0.24 -0.55 8.37 8.19 1x87A1 LEU 376 HA 0.09 0.02 0.27 -0.75 4.35 3.97 1x87A1 LEU 376 HB2 0.07 0.11 0.16 -0.04 1.64 1.95 1x87A1 LEU 376 HB3 0.05 -0.05 -0.06 -0.04 1.64 1.54 1x87A1 LEU 376 HG 0.05 -0.03 -0.02 -0.04 1.64 1.60 1x87A1 LEU 376 HD13 0.09 0.02 -0.06 -0.04 0.93 0.94 1x87A1 LEU 376 HD23 0.05 0.00 -0.15 -0.04 0.89 0.75 1x87A1 ARG 377 H 0.03 0.49 -0.04 -0.55 8.46 8.38 1x87A1 ARG 377 HA -0.00 0.05 0.63 -0.75 4.34 4.26 1x87A1 ARG 377 HB2 -0.03 0.04 0.13 -0.04 1.90 2.00 1x87A1 ARG 377 HB3 -0.03 -0.07 0.03 -0.04 1.80 1.69 1x87A1 ARG 377 HG2 0.01 -0.04 -0.00 -0.04 1.67 1.59 1x87A1 ARG 377 HG3 0.02 0.22 0.02 -0.04 1.67 1.89 1x87A1 ARG 377 HD2 -0.00 -0.05 -0.03 -0.04 3.22 3.10 1x87A1 ARG 377 HD3 0.01 -0.03 -0.07 -0.04 3.22 3.10 1x87A1 GLU 378 H -0.11 0.67 -0.03 -0.55 8.60 8.57 1x87A1 GLU 378 HA -0.25 0.02 0.19 -0.75 4.29 3.50 1x87A1 GLU 378 HB2 -0.24 0.18 0.16 -0.04 2.09 2.16 1x87A1 GLU 378 HB3 -0.99 -0.01 -0.00 -0.04 1.99 0.95 1x87A1 GLU 378 HG2 -0.26 -0.02 -0.04 -0.04 2.34 1.97 1x87A1 GLU 378 HG3 -0.47 -0.03 0.02 -0.04 2.34 1.81 1x87A1 PHE 379 H -0.05 0.59 -0.11 -0.55 8.34 8.22 1x87A1 PHE 379 HA -0.01 0.12 0.89 -0.75 4.62 4.88 1x87A1 PHE 379 HB2 -0.02 0.13 0.13 -0.04 3.15 3.34 1x87A1 PHE 379 HB3 -0.02 -0.10 0.21 -0.04 3.06 3.11 1x87A1 PHE 379 HD2 -0.10 0.02 0.04 -0.04 7.28 7.20 1x87A1 PHE 379 HE2 -0.24 -0.03 -0.04 -0.04 7.38 7.03 1x87A1 PHE 379 HZ -0.10 0.04 0.01 -0.04 7.32 7.23 1x87A1 SER 380 H 0.02 0.32 -0.39 -0.55 8.46 7.86 1x87A1 SER 380 HA 0.08 0.08 0.31 -0.75 4.49 4.20 1x87A1 SER 380 HB2 0.04 -0.07 0.06 -0.04 3.95 3.93 1x87A1 SER 380 HB3 0.03 0.33 0.16 -0.04 3.93 4.41 1x87A1 ASP 381 H 0.06 0.07 -0.40 -0.55 8.40 7.58 1x87A1 ASP 381 HA 0.04 0.05 0.56 -0.75 4.63 4.54 1x87A1 ASP 381 HB2 0.08 -0.01 0.01 -0.04 2.71 2.75 1x87A1 ASP 381 HB3 0.05 -0.01 -0.09 -0.04 2.70 2.61 1x87A1 ASN 382 H 0.11 0.70 -0.13 -0.55 8.53 8.67 1x87A1 ASN 382 HA 0.06 0.06 0.58 -0.75 4.76 4.71 1x87A1 ASN 382 HB2 0.07 -0.01 0.09 -0.04 2.88 3.00 1x87A1 ASN 382 HB3 0.10 0.14 0.27 -0.04 2.79 3.25 1x87A1 ASN 382 HD21 0.03 0.03 0.02 -0.04 7.03 7.07 1x87A1 ASN 382 HD22 -0.00 0.04 0.06 -0.04 7.74 7.79 1x87A1 GLU 383 H 0.06 0.25 0.22 -0.55 8.60 8.59 1x87A1 GLU 383 HA 0.09 0.10 0.19 -0.75 4.29 3.92 1x87A1 GLU 383 HB2 0.05 0.08 0.14 -0.04 2.09 2.31 1x87A1 GLU 383 HB3 0.05 0.00 0.15 -0.04 1.99 2.14 1x87A1 GLU 383 HG2 0.06 -0.04 0.05 -0.04 2.34 2.38 1x87A1 GLU 383 HG3 0.03 0.02 0.03 -0.04 2.34 2.37 1x87A1 ARG 384 H 0.09 0.08 -0.03 -0.55 8.46 8.05 1x87A1 ARG 384 HA 0.25 0.16 0.51 -0.75 4.34 4.51 1x87A1 ARG 384 HB2 0.07 -0.07 0.06 -0.04 1.90 1.93 1x87A1 ARG 384 HB3 0.14 0.04 0.04 -0.04 1.80 1.98 1x87A1 ARG 384 HG2 0.04 -0.05 0.08 -0.04 1.67 1.70 1x87A1 ARG 384 HG3 -0.02 0.02 0.03 -0.04 1.67 1.65 1x87A1 ARG 384 HD2 -0.03 0.08 0.03 -0.04 3.22 3.26 1x87A1 ARG 384 HD3 -0.02 -0.03 0.07 -0.04 3.22 3.20 1x87A1 LEU 385 H 0.15 0.08 -0.25 -0.55 8.37 7.80 1x87A1 LEU 385 HA 0.26 0.05 0.53 -0.75 4.35 4.44 1x87A1 LEU 385 HB2 0.09 -0.04 0.11 -0.04 1.64 1.76 1x87A1 LEU 385 HB3 0.13 0.20 0.15 -0.04 1.64 2.07 1x87A1 LEU 385 HG 0.15 0.02 -0.27 -0.04 1.64 1.50 1x87A1 LEU 385 HD13 0.19 -0.01 0.01 -0.04 0.93 1.09 1x87A1 LEU 385 HD23 -0.10 0.02 0.02 -0.04 0.89 0.79 1x87A1 CYS 386 H 0.17 0.51 -0.06 -0.55 8.50 8.57 1x87A1 CYS 386 HA 0.14 -0.02 0.37 -0.75 4.58 4.31 1x87A1 CYS 386 HB2 0.13 0.09 0.07 -0.04 2.97 3.22 1x87A1 CYS 386 HB3 0.10 -0.05 -0.03 -0.04 2.97 2.96 1x87A1 HIS 387 H 0.27 0.61 -0.13 -0.55 8.41 8.62 1x87A1 HIS 387 HA 0.06 -0.02 0.49 -0.75 4.63 4.41 1x87A1 HIS 387 HB2 0.11 0.01 0.12 -0.04 3.26 3.47 1x87A1 HIS 387 HB3 0.23 0.03 0.16 -0.04 3.20 3.57 1x87A1 HIS 387 HD2 0.34 0.04 -0.09 -0.04 6.97 7.21 1x87A1 HIS 387 HE1 0.04 -0.04 -0.01 -0.04 7.75 7.69 1x87A1 TRP 388 H 0.36 0.46 -0.22 -0.55 7.97 8.02 1x87A1 TRP 388 HA -0.44 0.04 0.43 -0.75 4.62 3.90 1x87A1 TRP 388 HB2 -0.68 -0.04 0.13 -0.04 3.23 2.60 1x87A1 TRP 388 HB3 -0.05 0.10 0.29 -0.04 3.23 3.54 1x87A1 TRP 388 HD1 0.01 -0.04 -0.01 -0.04 7.22 7.15 1x87A1 TRP 388 HE1 -0.01 0.18 0.11 -0.04 10.20 10.44 1x87A1 TRP 388 HE3 -1.26 0.06 0.02 -0.04 7.59 6.38 1x87A1 TRP 388 HZ2 -0.05 -0.07 0.05 -0.04 7.44 7.33 1x87A1 TRP 388 HZ3 -0.17 0.02 -0.11 -0.04 7.13 6.83 1x87A1 TRP 388 HH2 -0.06 -0.07 -0.03 -0.04 7.19 7.00 1x87A1 ILE 389 H 0.09 0.53 -0.03 -0.55 8.25 8.29 1x87A1 ILE 389 HA -0.38 -0.03 0.44 -0.75 4.18 3.45 1x87A1 ILE 389 HB 0.06 0.08 0.09 -0.04 1.89 2.07 1x87A1 ILE 389 HG12 0.27 0.17 0.01 -0.04 1.49 1.90 1x87A1 ILE 389 HG13 0.20 -0.08 -0.06 -0.04 1.21 1.23 1x87A1 ILE 389 HG23 0.06 -0.02 -0.18 -0.04 0.93 0.76 1x87A1 ILE 389 HD13 0.25 -0.02 -0.05 -0.04 0.88 1.02 1x87A1 ARG 390 H -0.11 0.50 -0.23 -0.55 8.46 8.06 1x87A1 ARG 390 HA -0.12 -0.07 0.28 -0.75 4.34 3.68 1x87A1 ARG 390 HB2 -0.14 0.20 0.17 -0.04 1.90 2.10 1x87A1 ARG 390 HB3 -0.09 -0.11 0.12 -0.04 1.80 1.68 1x87A1 ARG 390 HG2 -0.03 -0.12 0.00 -0.04 1.67 1.49 1x87A1 ARG 390 HG3 -0.01 0.28 0.09 -0.04 1.67 2.00 1x87A1 ARG 390 HD2 0.06 0.03 -0.06 -0.04 3.22 3.21 1x87A1 ARG 390 HD3 0.01 -0.06 0.01 -0.04 3.22 3.15 1x87A1 ALA 392 HA -0.63 -0.18 0.33 -0.75 4.34 3.12 1x87A1 ALA 392 HB3 -1.14 0.00 0.08 -0.04 1.41 0.31 1x87A1 GLN 393 H -0.28 0.51 -0.79 -0.55 8.47 7.37 1x87A1 GLN 393 HA -0.09 0.00 0.47 -0.75 4.36 3.99 1x87A1 GLN 393 HB2 -0.14 0.16 0.17 -0.04 2.15 2.30 1x87A1 GLN 393 HB3 -0.14 -0.13 0.08 -0.04 2.02 1.79 1x87A1 GLN 393 HG2 0.16 -0.11 -0.00 -0.04 2.40 2.40 1x87A1 GLN 393 HG3 -0.08 0.40 0.04 -0.04 2.39 2.71 1x87A1 GLN 393 HE21 0.10 -0.05 -0.02 -0.04 6.97 6.97 1x87A1 GLN 393 HE22 0.28 -0.05 -0.03 -0.04 7.69 7.85 1x87A1 LYS 394 H -0.20 0.28 0.14 -0.55 8.42 8.09 1x87A1 LYS 394 HA -0.13 0.07 0.71 -0.75 4.32 4.22 1x87A1 LYS 394 HB2 -0.12 -0.04 0.08 -0.04 1.87 1.75 1x87A1 LYS 394 HB3 -0.15 0.05 0.06 -0.04 1.79 1.70 1x87A1 LYS 394 HG2 -0.10 0.02 -0.22 -0.04 1.46 1.12 1x87A1 LYS 394 HG3 -0.10 -0.02 0.03 -0.04 1.46 1.33 1x87A1 LYS 394 HD2 -0.08 -0.04 0.00 -0.04 1.69 1.53 1x87A1 LYS 394 HD3 -0.07 0.02 -0.02 -0.04 1.68 1.56 1x87A1 LYS 394 HE2 -0.05 -0.05 -0.01 -0.04 2.99 2.83 1x87A1 LYS 394 HE3 -0.06 0.03 -0.04 -0.04 2.99 2.87 1x87A1 ARG 395 H -0.23 0.09 -0.16 -0.55 8.46 7.60 1x87A1 ARG 395 HA -0.15 0.11 0.29 -0.75 4.34 3.84 1x87A1 ARG 395 HB2 -0.21 0.05 0.03 -0.04 1.90 1.73 1x87A1 ARG 395 HB3 -0.14 0.00 -0.03 -0.04 1.80 1.59 1x87A1 ARG 395 HG2 -0.14 -0.03 -0.09 -0.04 1.67 1.36 1x87A1 ARG 395 HG3 -0.10 0.03 -0.06 -0.04 1.67 1.51 1x87A1 ARG 395 HD2 -0.11 0.05 -0.05 -0.04 3.22 3.08 1x87A1 ARG 395 HD3 -0.11 -0.02 -0.29 -0.04 3.22 2.76 1x87A1 ILE 396 H -0.27 0.40 0.06 -0.55 8.25 7.89 1x87A1 ILE 396 HA -0.17 0.03 0.70 -0.75 4.18 3.99 1x87A1 ILE 396 HB -0.30 0.22 0.19 -0.04 1.89 1.95 1x87A1 ILE 396 HG12 -0.37 0.02 0.09 -0.04 1.49 1.19 1x87A1 ILE 396 HG13 -0.12 -0.05 0.05 -0.04 1.21 1.05 1x87A1 ILE 396 HG23 -0.12 -0.05 -0.19 -0.04 0.93 0.53 1x87A1 ILE 396 HD13 0.01 -0.01 -0.08 -0.04 0.88 0.76 1x87A1 LYS 397 H -0.15 0.14 0.14 -0.55 8.42 8.00 1x87A1 LYS 397 HA -0.28 0.13 0.84 -0.75 4.32 4.26 1x87A1 LYS 397 HB2 -0.07 -0.04 0.09 -0.04 1.87 1.81 1x87A1 LYS 397 HB3 -0.06 0.01 0.03 -0.04 1.79 1.73 1x87A1 LYS 397 HG2 -0.11 0.09 -0.03 -0.04 1.46 1.37 1x87A1 LYS 397 HG3 -0.06 -0.07 0.01 -0.04 1.46 1.30 1x87A1 LYS 397 HD2 -0.16 0.16 -0.33 -0.04 1.69 1.32 1x87A1 LYS 397 HD3 -0.10 0.01 -0.07 -0.04 1.68 1.48 1x87A1 LYS 397 HE2 -0.05 -0.08 0.02 -0.04 2.99 2.85 1x87A1 LYS 397 HE3 -0.10 -0.05 0.09 -0.04 2.99 2.90 1x87A1 PHE 398 H -0.29 0.08 0.11 -0.55 8.34 7.69 1x87A1 PHE 398 HA -0.07 0.07 0.42 -0.75 4.62 4.29 1x87A1 PHE 398 HB2 -0.05 -0.05 0.07 -0.04 3.15 3.08 1x87A1 PHE 398 HB3 -0.08 0.10 -0.13 -0.04 3.06 2.91 1x87A1 PHE 398 HD2 -0.10 0.02 0.08 -0.04 7.28 7.24 1x87A1 PHE 398 HE2 -0.33 0.08 0.05 -0.04 7.38 7.13 1x87A1 PHE 398 HZ -0.39 -0.02 -0.02 -0.04 7.32 6.85 1x87A1 GLN 399 H 0.10 0.26 0.04 -0.55 8.47 8.33 1x87A1 GLN 399 HA 0.05 0.06 0.67 -0.75 4.36 4.38 1x87A1 GLN 399 HB2 0.03 -0.03 0.02 -0.04 2.15 2.13 1x87A1 GLN 399 HB3 0.07 0.08 -0.27 -0.04 2.02 1.86 1x87A1 GLN 399 HG2 0.07 0.02 -0.05 -0.04 2.40 2.39 1x87A1 GLN 399 HG3 0.05 0.14 -0.44 -0.04 2.39 2.09 1x87A1 GLN 399 HE21 0.11 -0.10 0.06 -0.04 6.97 7.00 1x87A1 GLN 399 HE22 0.07 0.05 0.02 -0.04 7.69 7.79 1x87A1 GLY 400 H -0.18 0.05 -0.04 -0.55 8.43 7.71 1x87A1 GLY 400 HA2 -0.90 -0.05 0.25 -0.51 4.01 2.81 1x87A1 GLY 400 HA3 -0.30 0.13 0.51 -0.51 4.01 3.84 1x87A1 LEU 401 H -0.11 0.10 0.10 -0.55 8.37 7.92 1x87A1 LEU 401 HA -0.11 0.04 0.44 -0.75 4.35 3.96 1x87A1 LEU 401 HB2 -0.04 -0.01 0.03 -0.04 1.64 1.58 1x87A1 LEU 401 HB3 -0.07 0.11 -0.03 -0.04 1.64 1.61 1x87A1 LEU 401 HG -0.02 -0.07 0.07 -0.04 1.64 1.59 1x87A1 LEU 401 HD13 0.05 0.00 -0.03 -0.04 0.93 0.91 1x87A1 LEU 401 HD23 0.00 0.02 0.03 -0.04 0.89 0.90 1x87A1 PRO 402 HA -0.73 0.06 0.44 -0.51 4.44 3.70 1x87A1 PRO 402 HB2 -0.64 -0.09 -0.01 -0.04 2.28 1.50 1x87A1 PRO 402 HB3 -1.85 0.03 0.08 -0.04 2.02 0.25 1x87A1 PRO 402 HG2 -0.33 -0.08 -0.55 -0.04 2.03 1.02 1x87A1 PRO 402 HG3 -0.39 0.10 -0.01 -0.04 2.03 1.69 1x87A1 PRO 402 HD2 -0.20 0.06 0.12 -0.04 3.68 3.63 1x87A1 PRO 402 HD3 -0.16 0.17 0.18 -0.04 3.65 3.81 1x87A1 ALA 403 H -0.25 0.30 0.26 -0.55 8.40 8.16 1x87A1 ALA 403 HA -0.30 0.19 0.99 -0.75 4.34 4.48 1x87A1 ALA 403 HB3 -0.12 0.02 -0.11 -0.04 1.41 1.16 1x87A1 ARG 404 H -0.75 0.58 0.37 -0.55 8.46 8.11 1x87A1 ARG 404 HA -0.19 0.17 0.76 -0.75 4.34 4.33 1x87A1 ARG 404 HB2 -0.38 0.01 -0.09 -0.04 1.90 1.39 1x87A1 ARG 404 HB3 -1.98 -0.06 0.02 -0.04 1.80 -0.26 1x87A1 ARG 404 HG2 -0.25 -0.05 -0.16 -0.04 1.67 1.17 1x87A1 ARG 404 HG3 -0.11 0.08 -0.05 -0.04 1.67 1.55 1x87A1 ARG 404 HD2 0.07 -0.06 -0.07 -0.04 3.22 3.12 1x87A1 ARG 404 HD3 0.09 0.05 -0.05 -0.04 3.22 3.27 1x87A1 ILE 405 H 0.07 0.27 0.13 -0.55 8.25 8.17 1x87A1 ILE 405 HA 0.06 0.33 0.90 -0.75 4.18 4.72 1x87A1 ILE 405 HB 0.03 -0.01 -0.05 -0.04 1.89 1.82 1x87A1 ILE 405 HG12 0.10 -0.07 -0.12 -0.04 1.49 1.36 1x87A1 ILE 405 HG13 0.11 -0.00 -0.35 -0.04 1.21 0.93 1x87A1 ILE 405 HG23 0.13 -0.02 -0.16 -0.04 0.93 0.84 1x87A1 ILE 405 HD13 0.12 0.04 -0.09 -0.04 0.88 0.92 1x87A1 CYS 406 H 0.40 0.64 0.30 -0.55 8.50 9.28 1x87A1 CYS 406 HA 0.05 0.07 0.04 -0.75 4.58 3.99 1x87A1 CYS 406 HB2 0.18 -0.03 0.15 -0.04 2.97 3.23 1x87A1 CYS 406 HB3 0.45 0.15 0.06 -0.04 2.97 3.59 1x87A1 TRP 407 H 0.29 0.18 0.07 -0.55 7.97 7.96 1x87A1 TRP 407 HA 0.04 0.36 0.60 -0.75 4.62 4.87 1x87A1 TRP 407 HB2 -0.05 -0.02 0.05 -0.04 3.23 3.17 1x87A1 TRP 407 HB3 -0.03 -0.01 -0.17 -0.04 3.23 2.98 1x87A1 TRP 407 HD1 -0.08 -0.13 -0.41 -0.04 7.22 6.56 1x87A1 TRP 407 HE1 -0.01 -0.01 -0.15 -0.04 10.20 9.99 1x87A1 TRP 407 HE3 -0.04 -0.03 -0.35 -0.04 7.59 7.13 1x87A1 TRP 407 HZ2 0.08 -0.03 -0.04 -0.04 7.44 7.40 1x87A1 TRP 407 HZ3 -0.31 0.01 -0.13 -0.04 7.13 6.66 1x87A1 TRP 407 HH2 -0.19 -0.06 -0.05 -0.04 7.19 6.86 1x87A1 LEU 408 H 0.01 0.57 0.31 -0.55 8.37 8.71 1x87A1 LEU 408 HA -0.18 0.12 0.74 -0.75 4.35 4.28 1x87A1 LEU 408 HB2 -0.35 0.04 0.03 -0.04 1.64 1.32 1x87A1 LEU 408 HB3 -0.43 -0.08 -0.08 -0.04 1.64 1.01 1x87A1 LEU 408 HG -0.32 0.00 -0.38 -0.04 1.64 0.90 1x87A1 LEU 408 HD13 -1.21 0.00 -0.15 -0.04 0.93 -0.46 1x87A1 LEU 408 HD23 -0.82 0.03 -0.05 -0.04 0.89 0.01 1x87A1 GLY 409 H -0.09 0.08 0.03 -0.55 8.43 7.90 1x87A1 GLY 409 HA2 0.01 0.42 0.53 -0.51 4.01 4.47 1x87A1 GLY 409 HA3 0.03 0.08 0.20 -0.51 4.01 3.81 1x87A1 TYR 410 H 0.16 0.32 0.14 -0.55 8.29 8.36 1x87A1 TYR 410 HA -0.00 0.05 0.45 -0.75 4.56 4.30 1x87A1 TYR 410 HB2 -0.00 0.07 0.05 -0.04 3.06 3.14 1x87A1 TYR 410 HB3 0.00 0.03 0.12 -0.04 2.98 3.09 1x87A1 TYR 410 HD2 0.01 -0.03 -0.17 -0.04 7.15 6.91 1x87A1 TYR 410 HE2 0.01 0.12 0.03 -0.04 6.85 6.97 1x87A1 GLY 411 H -0.48 0.20 0.18 -0.55 8.43 7.78 1x87A1 GLY 411 HA2 -0.23 0.02 0.40 -0.51 4.01 3.69 1x87A1 GLY 411 HA3 -0.08 0.20 0.63 -0.51 4.01 4.25 1x87A1 GLU 412 H -0.04 0.37 -0.64 -0.55 8.60 7.73 1x87A1 GLU 412 HA 0.16 0.05 0.33 -0.75 4.29 4.09 1x87A1 GLU 412 HB2 -0.19 0.09 -0.00 -0.04 2.09 1.94 1x87A1 GLU 412 HB3 -0.50 0.01 -0.03 -0.04 1.99 1.43 1x87A1 GLU 412 HG2 0.11 0.03 0.01 -0.04 2.34 2.44 1x87A1 GLU 412 HG3 -0.00 0.11 -0.05 -0.04 2.34 2.37 1x87A1 ARG 413 H -0.12 0.45 -0.11 -0.55 8.46 8.12 1x87A1 ARG 413 HA -0.38 0.05 0.37 -0.75 4.34 3.62 1x87A1 ARG 413 HB2 -0.03 0.07 0.09 -0.04 1.90 1.98 1x87A1 ARG 413 HB3 0.13 -0.02 -0.05 -0.04 1.80 1.83 1x87A1 ARG 413 HG2 -0.18 -0.07 -0.03 -0.04 1.67 1.35 1x87A1 ARG 413 HG3 -0.08 0.20 -0.11 -0.04 1.67 1.64 1x87A1 ARG 413 HD2 0.07 0.03 -0.01 -0.04 3.22 3.27 1x87A1 ARG 413 HD3 0.31 -0.06 -0.02 -0.04 3.22 3.41 1x87A1 ALA 414 H -0.07 0.14 -0.27 -0.55 8.40 7.66 1x87A1 ALA 414 HA 0.00 0.06 0.32 -0.75 4.34 3.97 1x87A1 ALA 414 HB3 -0.06 0.03 -0.05 -0.04 1.41 1.28 1x87A1 LYS 415 H 0.01 0.43 -0.20 -0.55 8.42 8.10 1x87A1 LYS 415 HA 0.00 0.00 0.45 -0.75 4.32 4.01 1x87A1 LYS 415 HB2 0.02 -0.01 0.08 -0.04 1.87 1.91 1x87A1 LYS 415 HB3 0.12 0.12 0.16 -0.04 1.79 2.15 1x87A1 LYS 415 HG2 0.02 0.03 -0.15 -0.04 1.46 1.31 1x87A1 LYS 415 HG3 -0.02 -0.08 -0.14 -0.04 1.46 1.18 1x87A1 LYS 415 HD2 -0.15 0.01 -0.03 -0.04 1.69 1.48 1x87A1 LYS 415 HD3 -0.04 -0.04 -0.01 -0.04 1.68 1.54 1x87A1 LYS 415 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.91 1x87A1 LYS 415 HE3 0.09 0.03 -0.05 -0.04 2.99 3.02 1x87A1 PHE 416 H 0.22 0.59 -0.08 -0.55 8.34 8.52 1x87A1 PHE 416 HA -0.06 -0.01 0.49 -0.75 4.62 4.28 1x87A1 PHE 416 HB2 0.01 0.06 0.09 -0.04 3.15 3.27 1x87A1 PHE 416 HB3 -0.32 0.10 0.09 -0.04 3.06 2.90 1x87A1 PHE 416 HD2 -0.33 0.01 -0.09 -0.04 7.28 6.83 1x87A1 PHE 416 HE2 -1.15 0.02 -0.11 -0.04 7.38 6.11 1x87A1 PHE 416 HZ -0.78 -0.00 -0.14 -0.04 7.32 6.36 1x87A1 GLY 417 H 0.05 0.69 -0.16 -0.55 8.43 8.45 1x87A1 GLY 417 HA2 -0.12 -0.03 0.31 -0.51 4.01 3.66 1x87A1 GLY 417 HA3 -0.00 0.07 0.25 -0.51 4.01 3.82 1x87A1 LYS 418 H -0.05 0.53 -0.28 -0.55 8.42 8.06 1x87A1 LYS 418 HA -0.06 -0.03 0.48 -0.75 4.32 3.95 1x87A1 LYS 418 HB2 -0.04 -0.02 0.07 -0.04 1.87 1.84 1x87A1 LYS 418 HB3 -0.04 0.17 0.16 -0.04 1.79 2.03 1x87A1 LYS 418 HG2 -0.04 0.00 -0.06 -0.04 1.46 1.32 1x87A1 LYS 418 HG3 -0.05 -0.03 -0.37 -0.04 1.46 0.97 1x87A1 LYS 418 HD2 -0.04 -0.04 -0.00 -0.04 1.69 1.57 1x87A1 LYS 418 HD3 -0.03 0.01 -0.02 -0.04 1.68 1.60 1x87A1 LYS 418 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.88 1x87A1 LYS 418 HE3 -0.03 0.02 -0.06 -0.04 2.99 2.88 1x87A1 ILE 419 H -0.10 0.51 -0.04 -0.55 8.25 8.06 1x87A1 ILE 419 HA -0.08 -0.03 0.47 -0.75 4.18 3.78 1x87A1 ILE 419 HB -0.13 0.11 0.18 -0.04 1.89 2.01 1x87A1 ILE 419 HG12 -0.06 -0.07 0.03 -0.04 1.49 1.36 1x87A1 ILE 419 HG13 -0.06 0.04 0.08 -0.04 1.21 1.23 1x87A1 ILE 419 HG23 -0.07 -0.02 -0.10 -0.04 0.93 0.70 1x87A1 ILE 419 HD13 -0.05 -0.01 -0.04 -0.04 0.88 0.74 1x87A1 ILE 420 H -0.35 0.59 -0.10 -0.55 8.25 7.84 1x87A1 ILE 420 HA -0.23 -0.00 0.37 -0.75 4.18 3.57 1x87A1 ILE 420 HB -0.39 0.11 0.08 -0.04 1.89 1.65 1x87A1 ILE 420 HG12 -0.52 -0.05 -0.02 -0.04 1.49 0.87 1x87A1 ILE 420 HG13 -0.96 0.02 0.00 -0.04 1.21 0.23 1x87A1 ILE 420 HG23 -0.20 -0.02 -0.12 -0.04 0.93 0.54 1x87A1 ILE 420 HD13 -1.28 -0.01 -0.13 -0.04 0.88 -0.59 1x87A1 ASN 421 H -0.14 0.42 -0.25 -0.55 8.53 8.01 1x87A1 ASN 421 HA -0.10 -0.09 0.37 -0.75 4.76 4.18 1x87A1 ASN 421 HB2 -0.08 0.15 0.14 -0.04 2.88 3.05 1x87A1 ASN 421 HB3 -0.07 0.08 0.08 -0.04 2.79 2.84 1x87A1 ASN 421 HD21 -0.03 0.13 -0.24 -0.04 7.03 6.84 1x87A1 ASN 421 HD22 -0.04 0.07 -0.19 -0.04 7.74 7.54 1x87A1 ASP 422 H -0.08 0.62 -0.15 -0.55 8.40 8.24 1x87A1 ASP 422 HA -0.05 -0.04 0.39 -0.75 4.63 4.17 1x87A1 ASP 422 HB2 -0.06 0.17 0.18 -0.04 2.71 2.96 1x87A1 ASP 422 HB3 -0.04 -0.11 0.12 -0.04 2.70 2.63 1x87A1 VAL 424 HA -0.10 -0.08 0.26 -0.75 4.13 3.46 1x87A1 VAL 424 HB -0.11 0.00 -0.04 -0.04 2.12 1.93 1x87A1 VAL 424 HG13 -0.19 -0.01 -0.37 -0.04 0.97 0.35 1x87A1 VAL 424 HG23 -0.13 0.08 0.05 -0.04 0.95 0.92 1x87A1 ALA 425 H -0.07 0.59 -0.74 -0.55 8.40 7.63 1x87A1 ALA 425 HA -0.04 -0.02 0.44 -0.75 4.34 3.96 1x87A1 ALA 425 HB3 -0.03 0.02 0.18 -0.04 1.41 1.54 1x87A1 LYS 426 H -0.04 0.54 0.24 -0.55 8.42 8.61 1x87A1 LYS 426 HA -0.02 0.06 0.55 -0.75 4.32 4.16 1x87A1 LYS 426 HB2 -0.03 0.21 0.09 -0.04 1.87 2.09 1x87A1 LYS 426 HB3 -0.02 -0.11 -0.06 -0.04 1.79 1.57 1x87A1 LYS 426 HG2 -0.02 -0.05 0.02 -0.04 1.46 1.37 1x87A1 LYS 426 HG3 -0.01 -0.02 0.08 -0.04 1.46 1.46 1x87A1 LYS 426 HD2 -0.02 -0.06 0.01 -0.04 1.69 1.58 1x87A1 LYS 426 HD3 -0.03 0.17 0.06 -0.04 1.68 1.84 1x87A1 LYS 426 HE2 -0.03 0.04 0.04 -0.04 2.99 3.00 1x87A1 LYS 426 HE3 -0.02 -0.04 0.01 -0.04 2.99 2.90 1x87A1 GLY 427 H -0.04 0.45 -0.39 -0.55 8.43 7.90 1x87A1 GLY 427 HA2 -0.03 0.19 0.29 -0.51 4.01 3.95 1x87A1 GLY 427 HA3 -0.01 0.03 0.55 -0.51 4.01 4.07 1x87A1 GLU 428 H -0.03 0.04 -0.42 -0.55 8.60 7.65 1x87A1 GLU 428 HA -0.01 0.06 0.50 -0.75 4.29 4.09 1x87A1 GLU 428 HB2 -0.02 0.03 -0.11 -0.04 2.09 1.95 1x87A1 GLU 428 HB3 -0.00 -0.02 -0.06 -0.04 1.99 1.86 1x87A1 GLU 428 HG2 -0.00 -0.03 -0.04 -0.04 2.34 2.23 1x87A1 GLU 428 HG3 -0.01 0.04 -0.15 -0.04 2.34 2.18 1x87A1 LEU 429 H -0.04 0.14 -0.17 -0.55 8.37 7.76 1x87A1 LEU 429 HA -0.02 0.07 0.75 -0.75 4.35 4.39 1x87A1 LEU 429 HB2 -0.08 0.10 0.08 -0.04 1.64 1.71 1x87A1 LEU 429 HB3 -0.05 -0.06 0.10 -0.04 1.64 1.59 1x87A1 LEU 429 HG -0.03 -0.08 -0.25 -0.04 1.64 1.24 1x87A1 LEU 429 HD13 -0.07 0.05 0.01 -0.04 0.93 0.88 1x87A1 LEU 429 HD23 0.01 -0.01 0.05 -0.04 0.89 0.91 1x87A1 LYS 430 H -0.03 0.02 0.08 -0.55 8.42 7.94 1x87A1 LYS 430 HA -0.03 0.19 0.37 -0.75 4.32 4.10 1x87A1 LYS 430 HB2 -0.02 -0.12 0.08 -0.04 1.87 1.77 1x87A1 LYS 430 HB3 0.00 0.00 0.07 -0.04 1.79 1.82 1x87A1 LYS 430 HG2 0.00 0.07 -0.01 -0.04 1.46 1.48 1x87A1 LYS 430 HG3 -0.00 0.02 -0.06 -0.04 1.46 1.38 1x87A1 LYS 430 HD2 0.00 -0.10 0.00 -0.04 1.69 1.56 1x87A1 LYS 430 HD3 0.01 0.00 0.00 -0.04 1.68 1.66 1x87A1 LYS 430 HE2 0.02 0.05 -0.02 -0.04 2.99 3.00 1x87A1 LYS 430 HE3 0.02 0.00 -0.03 -0.04 2.99 2.94 1x87A1 ALA 431 H -0.11 0.17 -0.08 -0.55 8.40 7.83 1x87A1 ALA 431 HA -0.38 0.19 0.43 -0.75 4.34 3.83 1x87A1 ALA 431 HB3 -0.24 -0.03 -0.08 -0.04 1.41 1.02 1x87A1 PRO 432 HA -0.26 0.24 0.56 -0.51 4.44 4.47 1x87A1 PRO 432 HB2 -0.27 -0.02 -0.08 -0.04 2.28 1.87 1x87A1 PRO 432 HB3 -0.23 0.02 -0.14 -0.04 2.02 1.63 1x87A1 PRO 432 HG2 -1.36 -0.05 0.04 -0.04 2.03 0.62 1x87A1 PRO 432 HG3 -0.73 0.08 0.09 -0.04 2.03 1.44 1x87A1 PRO 432 HD2 -1.74 0.10 0.12 -0.04 3.68 2.12 1x87A1 PRO 432 HD3 -1.35 0.19 0.15 -0.04 3.65 2.60 1x87A1 ILE 433 H -0.11 0.42 0.29 -0.55 8.25 8.30 1x87A1 ILE 433 HA 0.00 0.23 1.08 -0.75 4.18 4.73 1x87A1 ILE 433 HB -0.06 -0.06 0.14 -0.04 1.89 1.87 1x87A1 ILE 433 HG12 -0.08 0.03 -0.07 -0.04 1.49 1.34 1x87A1 ILE 433 HG13 -0.05 0.01 -0.03 -0.04 1.21 1.10 1x87A1 ILE 433 HG23 0.15 0.03 -0.19 -0.04 0.93 0.87 1x87A1 ILE 433 HD13 0.04 -0.01 -0.08 -0.04 0.88 0.79 1x87A1 VAL 434 H 0.04 0.43 0.25 -0.55 8.24 8.41 1x87A1 VAL 434 HA -0.05 0.09 0.80 -0.75 4.13 4.22 1x87A1 VAL 434 HB 0.06 -0.03 0.14 -0.04 2.12 2.25 1x87A1 VAL 434 HG13 -0.05 0.01 -0.27 -0.04 0.97 0.62 1x87A1 VAL 434 HG23 0.14 0.01 -0.09 -0.04 0.95 0.97 1x87A1 ILE 435 H -0.13 0.70 0.38 -0.55 8.25 8.65 1x87A1 ILE 435 HA -0.07 0.31 1.13 -0.75 4.18 4.79 1x87A1 ILE 435 HB -0.13 0.01 0.20 -0.04 1.89 1.94 1x87A1 ILE 435 HG12 -0.02 0.03 -0.06 -0.04 1.49 1.40 1x87A1 ILE 435 HG13 -0.03 -0.07 -0.34 -0.04 1.21 0.73 1x87A1 ILE 435 HG23 -0.43 0.00 -0.11 -0.04 0.93 0.35 1x87A1 ILE 435 HD13 -0.03 -0.01 -0.04 -0.04 0.88 0.75 1x87A1 GLY 436 H -0.22 0.63 0.34 -0.55 8.43 8.63 1x87A1 GLY 436 HA2 -0.21 0.17 1.04 -0.51 4.01 4.51 1x87A1 GLY 436 HA3 -0.14 0.02 0.14 -0.51 4.01 3.52 1x87A1 ARG 437 H -0.14 0.28 0.17 -0.55 8.46 8.22 1x87A1 ARG 437 HA -0.09 0.15 0.68 -0.75 4.34 4.33 1x87A1 ARG 437 HB2 -0.09 0.02 0.06 -0.04 1.90 1.85 1x87A1 ARG 437 HB3 -0.09 -0.07 0.16 -0.04 1.80 1.76 1x87A1 ARG 437 HG2 -0.08 0.20 -0.09 -0.04 1.67 1.66 1x87A1 ARG 437 HG3 -0.10 0.12 0.08 -0.04 1.67 1.73 1x87A1 ARG 437 HD2 -0.09 0.03 -0.03 -0.04 3.22 3.08 1x87A1 ARG 437 HD3 -0.08 -0.02 -0.04 -0.04 3.22 3.04 1x87A1 ASP 438 H -0.03 0.14 -0.02 -0.55 8.40 7.94 1x87A1 ASP 438 HA -0.02 -0.00 0.49 -0.75 4.63 4.34 1x87A1 ASP 438 HB2 0.05 0.08 0.01 -0.04 2.71 2.80 1x87A1 ASP 438 HB3 0.04 0.02 -0.04 -0.04 2.70 2.69 1x87A1 HIS 439 H 0.05 0.01 0.04 -0.55 8.41 7.97 1x87A1 HIS 439 HA 0.04 0.30 0.20 -0.75 4.63 4.42 1x87A1 HIS 439 HB2 -0.07 -0.05 -0.03 -0.04 3.26 3.08 1x87A1 HIS 439 HB3 -0.04 -0.01 -0.14 -0.04 3.20 2.96 1x87A1 HIS 439 HD2 0.01 -0.09 -0.04 -0.04 6.97 6.80 1x87A1 HIS 439 HE1 0.10 0.01 -0.53 -0.04 7.75 7.28 1x87A1 LEU 440 H 0.05 -0.03 -0.46 -0.55 8.37 7.38 1x87A1 LEU 440 HA -0.04 0.09 0.11 -0.75 4.35 3.76 1x87A1 LEU 440 HB2 0.05 0.02 -0.03 -0.04 1.64 1.64 1x87A1 LEU 440 HB3 0.05 0.02 -0.01 -0.04 1.64 1.66 1x87A1 LEU 440 HG -0.04 -0.07 -0.11 -0.04 1.64 1.38 1x87A1 LEU 440 HD13 0.07 -0.01 -0.07 -0.04 0.93 0.89 1x87A1 LEU 440 HD23 -0.01 0.01 -0.06 -0.04 0.89 0.79 1x87A1 ASP 460 HA 0.02 -0.09 0.24 -0.75 4.63 4.04 1x87A1 ASP 460 HB2 -0.01 0.03 0.05 -0.04 2.71 2.74 1x87A1 ASP 460 HB3 -0.03 0.01 -0.09 -0.04 2.70 2.55 1x87A1 ALA 461 H -0.00 -0.31 0.12 -0.55 8.40 7.66 1x87A1 ALA 461 HA -0.06 0.04 0.38 -0.75 4.34 3.94 1x87A1 ALA 461 HB3 0.00 0.07 0.16 -0.04 1.41 1.61 1x87A1 ILE 462 H 0.07 0.27 0.03 -0.55 8.25 8.07 1x87A1 ILE 462 HA 0.26 0.15 0.63 -0.75 4.18 4.46 1x87A1 ILE 462 HB 0.08 0.07 0.14 -0.04 1.89 2.13 1x87A1 ILE 462 HG12 0.04 0.00 -0.12 -0.04 1.49 1.38 1x87A1 ILE 462 HG13 0.08 0.03 -0.09 -0.04 1.21 1.19 1x87A1 ILE 462 HG23 0.04 0.01 0.12 -0.04 0.93 1.06 1x87A1 ILE 462 HD13 0.03 0.02 -0.08 -0.04 0.88 0.81 1x87A1 ALA 463 H 0.02 -0.27 -0.07 -0.55 8.40 7.53 1x87A1 ALA 463 HA 0.02 0.19 0.30 -0.75 4.34 4.10 1x87A1 ALA 463 HB3 -0.02 0.02 0.03 -0.04 1.41 1.40 1x87A1 ASP 464 H -0.11 0.18 -0.27 -0.55 8.40 7.65 1x87A1 ASP 464 HA -0.17 0.02 0.43 -0.75 4.63 4.16 1x87A1 ASP 464 HB2 -0.64 0.18 0.11 -0.04 2.71 2.32 1x87A1 ASP 464 HB3 -0.50 -0.01 0.01 -0.04 2.70 2.16 1x87A1 TRP 465 H 0.03 0.34 -0.23 -0.55 7.97 7.56 1x87A1 TRP 465 HA -0.03 0.01 0.26 -0.75 4.62 4.11 1x87A1 TRP 465 HB2 -0.05 0.16 0.19 -0.04 3.23 3.49 1x87A1 TRP 465 HB3 -0.04 0.00 0.00 -0.04 3.23 3.15 1x87A1 TRP 465 HD1 -0.05 0.09 0.21 -0.04 7.22 7.44 1x87A1 TRP 465 HE1 -0.04 -0.01 0.02 -0.04 10.20 10.12 1x87A1 TRP 465 HE3 -0.03 -0.03 0.01 -0.04 7.59 7.50 1x87A1 TRP 465 HZ2 -0.03 0.02 -0.01 -0.04 7.44 7.38 1x87A1 TRP 465 HZ3 -0.02 0.01 -0.03 -0.04 7.13 7.05 1x87A1 TRP 465 HH2 -0.02 0.04 -0.10 -0.04 7.19 7.06 1x87A1 PRO 466 HA 0.08 0.09 0.62 -0.51 4.44 4.72 1x87A1 PRO 466 HB2 0.04 -0.00 -0.24 -0.04 2.28 2.04 1x87A1 PRO 466 HB3 0.07 0.01 0.07 -0.04 2.02 2.12 1x87A1 PRO 466 HG2 0.02 0.02 -0.00 -0.04 2.03 2.02 1x87A1 PRO 466 HG3 0.01 0.17 0.05 -0.04 2.03 2.22 1x87A1 PRO 466 HD2 0.13 0.02 -0.00 -0.04 3.68 3.79 1x87A1 PRO 466 HD3 0.19 0.15 0.18 -0.04 3.65 4.12 1x87A1 ILE 467 H 0.00 0.37 -0.36 -0.55 8.25 7.71 1x87A1 ILE 467 HA -0.01 0.04 0.49 -0.75 4.18 3.95 1x87A1 ILE 467 HB -0.07 0.18 0.15 -0.04 1.89 2.11 1x87A1 ILE 467 HG12 -0.05 -0.04 -0.04 -0.04 1.49 1.33 1x87A1 ILE 467 HG13 -0.03 0.00 -0.04 -0.04 1.21 1.10 1x87A1 ILE 467 HG23 -0.06 -0.02 -0.12 -0.04 0.93 0.69 1x87A1 ILE 467 HD13 -0.08 -0.01 -0.10 -0.04 0.88 0.65 1x87A1 LEU 468 H -0.03 0.52 0.00 -0.55 8.37 8.32 1x87A1 LEU 468 HA -0.03 0.01 0.49 -0.75 4.35 4.07 1x87A1 LEU 468 HB2 0.00 0.11 0.15 -0.04 1.64 1.85 1x87A1 LEU 468 HB3 -0.00 -0.02 0.01 -0.04 1.64 1.59 1x87A1 LEU 468 HG -0.16 0.08 0.06 -0.04 1.64 1.58 1x87A1 LEU 468 HD13 -0.32 -0.01 -0.05 -0.04 0.93 0.50 1x87A1 LEU 468 HD23 -0.09 -0.01 -0.01 -0.04 0.89 0.74 1x87A1 ASN 469 H 0.07 0.58 -0.10 -0.55 8.53 8.54 1x87A1 ASN 469 HA 0.05 0.02 0.41 -0.75 4.76 4.49 1x87A1 ASN 469 HB2 0.09 0.05 0.14 -0.04 2.88 3.12 1x87A1 ASN 469 HB3 0.06 0.01 0.23 -0.04 2.79 3.05 1x87A1 ASN 469 HD21 -0.00 0.01 0.02 -0.04 7.03 7.01 1x87A1 ASN 469 HD22 0.04 0.01 0.07 -0.04 7.74 7.81 1x87A1 ALA 470 H 0.02 0.54 -0.17 -0.55 8.40 8.25 1x87A1 ALA 470 HA 0.00 0.05 0.41 -0.75 4.34 4.05 1x87A1 ALA 470 HB3 0.01 0.01 0.07 -0.04 1.41 1.47 1x87A1 LEU 471 H -0.00 0.53 -0.18 -0.55 8.37 8.17 1x87A1 LEU 471 HA -0.00 -0.00 0.41 -0.75 4.35 4.00 1x87A1 LEU 471 HB2 -0.01 0.09 0.21 -0.04 1.64 1.89 1x87A1 LEU 471 HB3 -0.01 -0.06 0.00 -0.04 1.64 1.53 1x87A1 LEU 471 HG -0.02 0.09 0.07 -0.04 1.64 1.74 1x87A1 LEU 471 HD13 -0.04 -0.03 -0.08 -0.04 0.93 0.74 1x87A1 LEU 471 HD23 -0.02 -0.02 -0.01 -0.04 0.89 0.80 1x87A1 LEU 472 H 0.01 0.72 -0.10 -0.55 8.37 8.45 1x87A1 LEU 472 HA 0.01 -0.01 0.48 -0.75 4.35 4.08 1x87A1 LEU 472 HB2 0.03 0.06 0.11 -0.04 1.64 1.79 1x87A1 LEU 472 HB3 0.03 0.07 0.11 -0.04 1.64 1.80 1x87A1 LEU 472 HG 0.03 -0.03 -0.12 -0.04 1.64 1.48 1x87A1 LEU 472 HD13 0.02 -0.02 0.01 -0.04 0.93 0.91 1x87A1 LEU 472 HD23 0.05 0.00 -0.03 -0.04 0.89 0.87 1x87A1 ASN 473 H 0.01 0.74 -0.01 -0.55 8.53 8.72 1x87A1 ASN 473 HA 0.00 -0.02 0.44 -0.75 4.76 4.43 1x87A1 ASN 473 HB2 -0.01 0.08 0.10 -0.04 2.88 3.01 1x87A1 ASN 473 HB3 -0.03 -0.03 -0.03 -0.04 2.79 2.67 1x87A1 ASN 473 HD21 -0.02 -0.07 -0.06 -0.04 7.03 6.84 1x87A1 ASN 473 HD22 -0.03 0.01 -0.12 -0.04 7.74 7.56 1x87A1 ALA 474 H 0.00 0.53 -0.22 -0.55 8.40 8.17 1x87A1 ALA 474 HA 0.01 0.05 0.46 -0.75 4.34 4.11 1x87A1 ALA 474 HB3 0.01 0.02 0.11 -0.04 1.41 1.51 1x87A1 VAL 475 H 0.02 0.48 -0.10 -0.55 8.24 8.08 1x87A1 VAL 475 HA 0.05 -0.00 0.48 -0.75 4.13 3.90 1x87A1 VAL 475 HB 0.02 0.20 0.24 -0.04 2.12 2.54 1x87A1 VAL 475 HG13 0.02 -0.03 -0.11 -0.04 0.97 0.82 1x87A1 VAL 475 HG23 0.02 -0.04 0.04 -0.04 0.95 0.93 1x87A1 GLY 476 H 0.02 0.40 -0.24 -0.55 8.43 8.07 1x87A1 GLY 476 HA2 0.02 -0.00 0.57 -0.51 4.01 4.09 1x87A1 GLY 476 HA3 0.01 -0.06 0.26 -0.51 4.01 3.72 1x87A1 GLY 477 H 0.01 0.27 -0.28 -0.55 8.43 7.89 1x87A1 GLY 477 HA2 0.01 0.26 0.28 -0.51 4.01 4.05 1x87A1 GLY 477 HA3 0.02 0.00 0.69 -0.51 4.01 4.22 1x87A1 ALA 478 H -0.01 0.43 0.16 -0.55 8.40 8.43 1x87A1 ALA 478 HA -0.06 -0.06 0.55 -0.75 4.34 4.01 1x87A1 ALA 478 HB3 -0.06 0.03 -0.05 -0.04 1.41 1.30 1x87A1 SER 479 H -0.14 0.43 0.56 -0.55 8.46 8.76 1x87A1 SER 479 HA 0.07 0.07 0.55 -0.75 4.49 4.43 1x87A1 SER 479 HB2 -0.29 0.12 -0.02 -0.04 3.95 3.73 1x87A1 SER 479 HB3 0.17 -0.09 0.06 -0.04 3.93 4.02 1x87A1 TRP 480 H -0.25 0.60 0.26 -0.55 7.97 8.04 1x87A1 TRP 480 HA -0.01 0.16 0.24 -0.75 4.62 4.25 1x87A1 TRP 480 HB2 -0.05 0.03 0.15 -0.04 3.23 3.32 1x87A1 TRP 480 HB3 0.04 -0.04 0.19 -0.04 3.23 3.38 1x87A1 TRP 480 HD1 -0.15 -0.07 -0.37 -0.04 7.22 6.58 1x87A1 TRP 480 HE1 0.04 0.42 -0.14 -0.04 10.20 10.48 1x87A1 TRP 480 HE3 0.11 -0.03 -0.28 -0.04 7.59 7.35 1x87A1 TRP 480 HZ2 0.30 0.12 -0.16 -0.04 7.44 7.66 1x87A1 TRP 480 HZ3 0.13 -0.04 -0.15 -0.04 7.13 7.02 1x87A1 TRP 480 HH2 0.16 0.06 -0.40 -0.04 7.19 6.97 1x87A1 VAL 481 H 0.20 0.39 0.30 -0.55 8.24 8.57 1x87A1 VAL 481 HA 0.01 0.30 1.10 -0.75 4.13 4.78 1x87A1 VAL 481 HB 0.04 -0.05 0.11 -0.04 2.12 2.19 1x87A1 VAL 481 HG13 0.01 0.00 -0.12 -0.04 0.97 0.82 1x87A1 VAL 481 HG23 -0.00 0.01 -0.20 -0.04 0.95 0.72 1x87A1 SER 482 H -0.02 0.54 0.31 -0.55 8.46 8.75 1x87A1 SER 482 HA 0.03 0.33 1.19 -0.75 4.49 5.29 1x87A1 SER 482 HB2 0.12 0.03 -0.10 -0.04 3.95 3.96 1x87A1 SER 482 HB3 0.01 0.05 -0.17 -0.04 3.93 3.78 1x87A1 VAL 483 H 0.08 0.63 0.43 -0.55 8.24 8.83 1x87A1 VAL 483 HA 0.20 0.29 1.14 -0.75 4.13 5.01 1x87A1 VAL 483 HB 0.03 -0.06 0.19 -0.04 2.12 2.24 1x87A1 VAL 483 HG13 0.04 -0.01 -0.14 -0.04 0.97 0.82 1x87A1 VAL 483 HG23 0.03 0.01 -0.11 -0.04 0.95 0.84 1x87A1 HIS 484 H 0.30 0.91 0.38 -0.55 8.41 9.45 1x87A1 HIS 484 HA 0.02 0.27 1.18 -0.75 4.63 5.34 1x87A1 HIS 484 HB2 -0.42 -0.02 -0.11 -0.04 3.26 2.67 1x87A1 HIS 484 HB3 -0.10 -0.08 0.04 -0.04 3.20 3.01 1x87A1 HIS 484 HD2 -0.10 -0.01 -0.17 -0.04 6.97 6.64 1x87A1 HIS 484 HE1 -0.03 -0.04 -0.26 -0.04 7.75 7.38 1x87A1 HIS 485 H -0.38 0.76 0.38 -0.55 8.41 8.62 1x87A1 HIS 485 HA -0.04 0.30 1.07 -0.75 4.63 5.21 1x87A1 HIS 485 HB2 -0.09 -0.02 -0.01 -0.04 3.26 3.11 1x87A1 HIS 485 HB3 -0.14 -0.08 0.19 -0.04 3.20 3.13 1x87A1 HIS 485 HD2 0.02 0.21 0.06 -0.04 6.97 7.22 1x87A1 HIS 485 HE1 -0.18 -0.05 -0.10 -0.04 7.75 7.37 1x87A1 GLY 486 H 0.04 0.58 0.30 -0.55 8.43 8.81 1x87A1 GLY 486 HA2 -0.08 0.23 0.84 -0.51 4.01 4.49 1x87A1 GLY 486 HA3 0.13 0.00 0.25 -0.51 4.01 3.88 1x87A1 GLY 487 H -0.08 0.27 0.26 -0.55 8.43 8.33 1x87A1 GLY 487 HA2 -0.18 0.02 0.36 -0.51 4.01 3.70 1x87A1 GLY 487 HA3 -0.26 0.30 0.90 -0.51 4.01 4.44 1x87A1 GLY 488 H -0.67 0.70 0.24 -0.55 8.43 8.15 1x87A1 GLY 488 HA2 -0.26 -0.09 0.37 -0.51 4.01 3.53 1x87A1 GLY 488 HA3 -0.28 0.27 0.41 -0.51 4.01 3.90 1x87A1 VAL 489 H -0.05 0.04 0.13 -0.55 8.24 7.81 1x87A1 VAL 489 HA -0.04 0.04 0.57 -0.75 4.13 3.95 1x87A1 VAL 489 HB -0.04 -0.06 0.07 -0.04 2.12 2.05 1x87A1 VAL 489 HG13 0.03 0.00 0.06 -0.04 0.97 1.02 1x87A1 VAL 489 HG23 0.08 0.00 0.10 -0.04 0.95 1.09 1x87A1 GLY 490 H -0.10 0.10 0.16 -0.55 8.43 8.04 1x87A1 GLY 490 HA2 -0.13 -0.04 0.23 -0.51 4.01 3.56 1x87A1 GLY 490 HA3 -0.24 0.14 0.52 -0.51 4.01 3.92 1x87A1 GLY 492 HA2 -0.12 -0.08 0.25 -0.51 4.01 3.54 1x87A1 GLY 492 HA3 -0.08 -0.03 0.25 -0.51 4.01 3.64 1x87A1 TYR 493 H 0.12 0.13 0.19 -0.55 8.29 8.18 1x87A1 TYR 493 HA -0.05 0.34 1.00 -0.75 4.56 5.09 1x87A1 TYR 493 HB2 0.06 -0.08 0.02 -0.04 3.06 3.02 1x87A1 TYR 493 HB3 0.13 0.05 0.03 -0.04 2.98 3.15 1x87A1 TYR 493 HD2 -0.14 0.05 -0.13 -0.04 7.15 6.89 1x87A1 TYR 493 HE2 -0.06 -0.03 -0.17 -0.04 6.85 6.56 1x87A1 SER 494 H 0.13 0.56 0.29 -0.55 8.46 8.89 1x87A1 SER 494 HA 0.05 0.09 0.71 -0.75 4.49 4.59 1x87A1 SER 494 HB2 -0.01 0.03 0.03 -0.04 3.95 3.96 1x87A1 SER 494 HB3 0.06 0.05 -0.17 -0.04 3.93 3.84 1x87A1 ILE 495 H -0.10 0.20 0.06 -0.55 8.25 7.86 1x87A1 ILE 495 HA 0.09 0.46 1.04 -0.75 4.18 5.02 1x87A1 ILE 495 HB -0.03 -0.06 0.04 -0.04 1.89 1.81 1x87A1 ILE 495 HG12 0.06 0.11 -0.11 -0.04 1.49 1.51 1x87A1 ILE 495 HG13 0.05 -0.14 -0.34 -0.04 1.21 0.74 1x87A1 ILE 495 HG23 0.01 0.01 -0.12 -0.04 0.93 0.80 1x87A1 ILE 495 HD13 -0.10 -0.01 -0.08 -0.04 0.88 0.65 1x87A1 HIS 496 H 0.21 0.58 0.35 -0.55 8.41 9.00 1x87A1 HIS 496 HA 0.13 0.18 0.80 -0.75 4.63 4.99 1x87A1 HIS 496 HB2 0.16 -0.09 -0.01 -0.04 3.26 3.28 1x87A1 HIS 496 HB3 0.26 0.12 0.04 -0.04 3.20 3.59 1x87A1 HIS 496 HD2 0.06 0.13 0.09 -0.04 6.97 7.22 1x87A1 HIS 496 HE1 0.05 -0.03 -0.14 -0.04 7.75 7.58 1x87A1 ALA 497 H 0.19 0.36 0.28 -0.55 8.40 8.69 1x87A1 ALA 497 HA 0.13 0.36 1.19 -0.75 4.34 5.26 1x87A1 ALA 497 HB3 0.04 -0.01 0.09 -0.04 1.41 1.49 1x87A1 GLY 498 H -0.30 0.50 0.28 -0.55 8.43 8.36 1x87A1 GLY 498 HA2 -0.19 0.32 0.44 -0.51 4.01 4.06 1x87A1 GLY 498 HA3 -0.43 -0.08 0.28 -0.51 4.01 3.28 1x87A1 VAL 500 HA -0.40 0.10 0.45 -0.75 4.13 3.52 1x87A1 VAL 500 HB -2.30 -0.05 0.03 -0.04 2.12 -0.23 1x87A1 VAL 500 HG13 -1.20 -0.03 -0.26 -0.04 0.97 -0.56 1x87A1 VAL 500 HG23 -0.33 0.00 -0.09 -0.04 0.95 0.49 1x87A1 ILE 501 H -0.28 0.77 0.39 -0.55 8.25 8.59 1x87A1 ILE 501 HA -0.21 -0.05 0.76 -0.75 4.18 3.93 1x87A1 ILE 501 HB -0.12 0.06 0.06 -0.04 1.89 1.84 1x87A1 ILE 501 HG12 -0.06 -0.04 -0.20 -0.04 1.49 1.15 1x87A1 ILE 501 HG13 -0.07 -0.07 0.16 -0.04 1.21 1.19 1x87A1 ILE 501 HG23 -0.09 -0.00 -0.02 -0.04 0.93 0.77 1x87A1 ILE 501 HD13 -0.04 0.01 -0.21 -0.04 0.88 0.60 1x87A1 VAL 502 H -0.08 0.19 0.16 -0.55 8.24 7.97 1x87A1 VAL 502 HA -0.06 0.25 0.81 -0.75 4.13 4.38 1x87A1 VAL 502 HB 0.05 -0.06 0.14 -0.04 2.12 2.21 1x87A1 VAL 502 HG13 0.07 -0.02 -0.34 -0.04 0.97 0.64 1x87A1 VAL 502 HG23 0.05 0.01 -0.08 -0.04 0.95 0.89 1x87A1 ALA 503 H -0.07 0.70 0.30 -0.55 8.40 8.79 1x87A1 ALA 503 HA -0.06 0.06 0.82 -0.75 4.34 4.42 1x87A1 ALA 503 HB3 -0.10 0.02 0.12 -0.04 1.41 1.41 1x87A1 ASP 504 H -0.04 0.19 0.02 -0.55 8.40 8.02 1x87A1 ASP 504 HA -0.21 0.22 0.80 -0.75 4.63 4.70 1x87A1 ASP 504 HB2 -0.07 0.04 0.17 -0.04 2.71 2.80 1x87A1 ASP 504 HB3 0.01 0.01 -0.06 -0.04 2.70 2.62 1x87A1 GLY 505 H -0.08 0.10 -0.19 -0.55 8.43 7.71 1x87A1 GLY 505 HA2 -0.06 0.34 0.31 -0.51 4.01 4.08 1x87A1 GLY 505 HA3 -0.07 0.16 0.25 -0.51 4.01 3.84 1x87A1 THR 506 H -0.02 -0.04 -0.43 -0.55 8.28 7.24 1x87A1 THR 506 HA 0.00 0.23 0.63 -0.75 4.39 4.50 1x87A1 THR 506 HB 0.02 -0.12 0.16 -0.04 4.32 4.35 1x87A1 THR 506 HG23 0.04 0.08 0.02 -0.04 1.22 1.32 1x87A1 LYS 507 H 0.01 0.20 0.19 -0.55 8.42 8.26 1x87A1 LYS 507 HA -0.01 0.15 0.60 -0.75 4.32 4.31 1x87A1 LYS 507 HB2 0.01 -0.01 0.18 -0.04 1.87 2.01 1x87A1 LYS 507 HB3 0.01 0.03 -0.02 -0.04 1.79 1.77 1x87A1 LYS 507 HG2 0.00 0.01 0.05 -0.04 1.46 1.48 1x87A1 LYS 507 HG3 -0.00 0.01 0.08 -0.04 1.46 1.51 1x87A1 LYS 507 HD2 -0.01 -0.04 -0.01 -0.04 1.69 1.58 1x87A1 LYS 507 HD3 -0.00 0.02 0.03 -0.04 1.68 1.68 1x87A1 LYS 507 HE2 -0.01 0.04 -0.02 -0.04 2.99 2.96 1x87A1 LYS 507 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.92 1x87A1 GLU 508 H 0.02 0.06 -0.08 -0.55 8.60 8.05 1x87A1 GLU 508 HA 0.02 0.13 0.53 -0.75 4.29 4.22 1x87A1 GLU 508 HB2 0.03 -0.05 0.12 -0.04 2.09 2.14 1x87A1 GLU 508 HB3 0.03 0.13 0.03 -0.04 1.99 2.15 1x87A1 GLU 508 HG2 0.03 0.06 0.03 -0.04 2.34 2.43 1x87A1 GLU 508 HG3 0.02 0.04 0.02 -0.04 2.34 2.38 1x87A1 ALA 509 H 0.01 -0.02 -0.19 -0.55 8.40 7.66 1x87A1 ALA 509 HA 0.00 0.17 0.45 -0.75 4.34 4.20 1x87A1 ALA 509 HB3 -0.01 0.05 0.15 -0.04 1.41 1.56 1x87A1 GLU 510 H -0.01 0.31 -0.33 -0.55 8.60 8.03 1x87A1 GLU 510 HA -0.03 0.03 0.39 -0.75 4.29 3.93 1x87A1 GLU 510 HB2 -0.02 0.06 0.06 -0.04 2.09 2.15 1x87A1 GLU 510 HB3 -0.01 0.09 0.14 -0.04 1.99 2.17 1x87A1 GLU 510 HG2 -0.02 -0.00 -0.24 -0.04 2.34 2.03 1x87A1 GLU 510 HG3 -0.03 -0.01 0.01 -0.04 2.34 2.27 1x87A1 LYS 511 H -0.00 0.38 -0.13 -0.55 8.42 8.11 1x87A1 LYS 511 HA -0.00 -0.00 0.52 -0.75 4.32 4.09 1x87A1 LYS 511 HB2 0.01 0.14 0.17 -0.04 1.87 2.15 1x87A1 LYS 511 HB3 0.01 -0.01 0.05 -0.04 1.79 1.80 1x87A1 LYS 511 HG2 0.00 -0.06 0.06 -0.04 1.46 1.43 1x87A1 LYS 511 HG3 0.00 0.18 0.14 -0.04 1.46 1.74 1x87A1 LYS 511 HD2 0.01 -0.00 0.03 -0.04 1.69 1.69 1x87A1 LYS 511 HD3 0.01 -0.00 0.03 -0.04 1.68 1.67 1x87A1 LYS 511 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.91 1x87A1 LYS 511 HE3 0.00 -0.02 0.01 -0.04 2.99 2.94 1x87A1 ARG 512 H 0.00 0.36 -0.09 -0.55 8.46 8.18 1x87A1 ARG 512 HA 0.01 0.20 0.59 -0.75 4.34 4.38 1x87A1 ARG 512 HB2 -0.00 -0.04 0.15 -0.04 1.90 1.96 1x87A1 ARG 512 HB3 -0.00 0.14 0.00 -0.04 1.80 1.90 1x87A1 ARG 512 HG2 0.02 0.13 0.17 -0.04 1.67 1.95 1x87A1 ARG 512 HG3 0.02 -0.04 0.10 -0.04 1.67 1.71 1x87A1 ARG 512 HD2 0.01 -0.13 0.05 -0.04 3.22 3.11 1x87A1 ARG 512 HD3 0.02 0.27 0.08 -0.04 3.22 3.55 1x87A1 LEU 513 H -0.01 0.62 -0.08 -0.55 8.37 8.34 1x87A1 LEU 513 HA -0.02 -0.01 0.46 -0.75 4.35 4.03 1x87A1 LEU 513 HB2 -0.03 0.08 0.13 -0.04 1.64 1.79 1x87A1 LEU 513 HB3 -0.02 -0.07 -0.08 -0.04 1.64 1.42 1x87A1 LEU 513 HG -0.03 0.10 0.01 -0.04 1.64 1.67 1x87A1 LEU 513 HD13 -0.05 -0.02 -0.15 -0.04 0.93 0.67 1x87A1 LEU 513 HD23 -0.04 -0.02 -0.11 -0.04 0.89 0.67 1x87A1 GLU 514 H -0.01 0.60 -0.06 -0.55 8.60 8.57 1x87A1 GLU 514 HA -0.02 -0.05 0.37 -0.75 4.29 3.83 1x87A1 GLU 514 HB2 -0.01 0.18 0.20 -0.04 2.09 2.41 1x87A1 GLU 514 HB3 -0.01 0.04 0.02 -0.04 1.99 2.00 1x87A1 GLU 514 HG2 -0.02 -0.02 0.02 -0.04 2.34 2.28 1x87A1 GLU 514 HG3 -0.01 -0.03 0.00 -0.04 2.34 2.26 1x87A1 ARG 515 H -0.00 0.49 -0.18 -0.55 8.46 8.21 1x87A1 ARG 515 HA 0.00 -0.01 0.51 -0.75 4.34 4.10 1x87A1 ARG 515 HB2 0.01 0.25 0.27 -0.04 1.90 2.38 1x87A1 ARG 515 HB3 0.01 -0.08 0.08 -0.04 1.80 1.77 1x87A1 ARG 515 HG2 0.01 -0.10 0.05 -0.04 1.67 1.59 1x87A1 ARG 515 HG3 0.01 0.15 0.13 -0.04 1.67 1.92 1x87A1 ARG 515 HD2 0.02 -0.05 0.05 -0.04 3.22 3.20 1x87A1 ARG 515 HD3 0.01 -0.10 0.03 -0.04 3.22 3.12 1x87A1 VAL 516 H -0.00 0.72 -0.02 -0.55 8.24 8.39 1x87A1 VAL 516 HA 0.00 -0.03 0.25 -0.75 4.13 3.59 1x87A1 VAL 516 HB -0.02 0.16 0.05 -0.04 2.12 2.27 1x87A1 VAL 516 HG13 -0.04 -0.02 -0.15 -0.04 0.97 0.72 1x87A1 VAL 516 HG23 -0.01 0.02 -0.16 -0.04 0.95 0.76 1x87A1 LEU 517 H -0.00 0.67 -0.11 -0.55 8.37 8.39 1x87A1 LEU 517 HA 0.03 0.07 0.48 -0.75 4.35 4.17 1x87A1 LEU 517 HB2 0.00 0.15 -0.05 -0.04 1.64 1.71 1x87A1 LEU 517 HB3 0.05 -0.18 -0.20 -0.04 1.64 1.27 1x87A1 LEU 517 HG 0.02 0.06 0.01 -0.04 1.64 1.68 1x87A1 LEU 517 HD13 0.08 0.02 -0.10 -0.04 0.93 0.90 1x87A1 LEU 517 HD23 0.12 -0.00 -0.12 -0.04 0.89 0.84 1x87A1 THR 518 H -0.02 0.36 -0.44 -0.55 8.28 7.63 1x87A1 THR 518 HA -0.19 -0.03 0.78 -0.75 4.39 4.19 1x87A1 THR 518 HB -0.01 0.24 0.24 -0.04 4.32 4.75 1x87A1 THR 518 HG23 -0.00 -0.04 -0.04 -0.04 1.22 1.10 1x87A1 THR 519 H 0.03 0.53 0.10 -0.55 8.28 8.38 1x87A1 THR 519 HA 0.10 0.01 0.35 -0.75 4.39 4.11 1x87A1 THR 519 HB 0.05 -0.07 -0.01 -0.04 4.32 4.25 1x87A1 THR 519 HG23 0.04 0.05 0.01 -0.04 1.22 1.28 1x87A1 ASP 520 H 0.03 0.48 -0.12 -0.55 8.40 8.24 1x87A1 ASP 520 HA 0.02 0.01 0.41 -0.75 4.63 4.31 1x87A1 ASP 520 HB2 -0.00 0.12 0.13 -0.04 2.71 2.91 1x87A1 ASP 520 HB3 0.01 0.05 0.08 -0.04 2.70 2.80 1x87A1 PRO 521 HA 0.03 0.10 0.57 -0.51 4.44 4.63 1x87A1 PRO 521 HB2 0.20 -0.08 -0.07 -0.04 2.28 2.28 1x87A1 PRO 521 HB3 0.06 0.16 0.03 -0.04 2.02 2.22 1x87A1 PRO 521 HG2 0.12 0.04 0.01 -0.04 2.03 2.16 1x87A1 PRO 521 HG3 0.01 0.06 0.03 -0.04 2.03 2.09 1x87A1 PRO 521 HD2 0.04 -0.05 -0.46 -0.04 3.68 3.17 1x87A1 PRO 521 HD3 0.04 0.11 0.02 -0.04 3.65 3.78 1x87A1 GLY 522 H 0.22 0.43 -0.32 -0.55 8.43 8.21 1x87A1 GLY 522 HA2 -0.07 0.00 0.43 -0.51 4.01 3.86 1x87A1 GLY 522 HA3 0.17 0.10 0.30 -0.51 4.01 4.08 1x87A1 LEU 523 H 0.07 0.52 -0.22 -0.55 8.37 8.19 1x87A1 LEU 523 HA 0.08 -0.01 0.42 -0.75 4.35 4.08 1x87A1 LEU 523 HB2 0.09 0.15 0.15 -0.04 1.64 1.99 1x87A1 LEU 523 HB3 0.06 0.11 0.12 -0.04 1.64 1.89 1x87A1 LEU 523 HG 0.24 -0.06 -0.07 -0.04 1.64 1.71 1x87A1 LEU 523 HD13 0.29 -0.02 0.02 -0.04 0.93 1.18 1x87A1 LEU 523 HD23 0.15 -0.00 -0.04 -0.04 0.89 0.96 1x87A1 GLY 524 H -0.01 0.34 -0.15 -0.55 8.43 8.06 1x87A1 GLY 524 HA2 -0.13 -0.04 0.55 -0.51 4.01 3.88 1x87A1 GLY 524 HA3 -0.07 0.12 0.30 -0.51 4.01 3.85 1x87A1 VAL 525 H -0.03 0.45 -0.14 -0.55 8.24 7.97 1x87A1 VAL 525 HA -0.02 0.12 0.67 -0.75 4.13 4.14 1x87A1 VAL 525 HB -0.13 0.14 0.17 -0.04 2.12 2.26 1x87A1 VAL 525 HG13 -0.10 -0.01 -0.08 -0.04 0.97 0.74 1x87A1 VAL 525 HG23 -0.09 0.07 -0.03 -0.04 0.95 0.87 1x87A1 ILE 526 H -0.04 0.56 -0.08 -0.55 8.25 8.14 1x87A1 ILE 526 HA -0.01 0.00 0.42 -0.75 4.18 3.84 1x87A1 ILE 526 HB 0.04 0.11 0.21 -0.04 1.89 2.20 1x87A1 ILE 526 HG12 0.03 -0.02 -0.04 -0.04 1.49 1.41 1x87A1 ILE 526 HG13 -0.03 0.01 -0.00 -0.04 1.21 1.15 1x87A1 ILE 526 HG23 0.20 -0.02 -0.15 -0.04 0.93 0.92 1x87A1 ILE 526 HD13 0.05 -0.01 -0.11 -0.04 0.88 0.76 1x87A1 ARG 527 H -0.35 0.66 -0.03 -0.55 8.46 8.18 1x87A1 ARG 527 HA -0.97 -0.03 0.50 -0.75 4.34 3.08 1x87A1 ARG 527 HB2 -1.47 0.04 0.16 -0.04 1.90 0.59 1x87A1 ARG 527 HB3 -0.64 0.14 0.16 -0.04 1.80 1.42 1x87A1 ARG 527 HG2 -0.89 -0.02 -0.15 -0.04 1.67 0.57 1x87A1 ARG 527 HG3 -1.92 -0.06 0.07 -0.04 1.67 -0.28 1x87A1 ARG 527 HD2 -1.16 -0.02 0.03 -0.04 3.22 2.03 1x87A1 ARG 527 HD3 -0.65 0.03 0.01 -0.04 3.22 2.57 1x87A1 HIS 528 H -0.03 0.51 -0.30 -0.55 8.41 8.05 1x87A1 HIS 528 HA 0.04 -0.01 0.46 -0.75 4.63 4.37 1x87A1 HIS 528 HB2 -0.08 0.20 0.20 -0.04 3.26 3.53 1x87A1 HIS 528 HB3 -0.07 -0.17 0.07 -0.04 3.20 2.99 1x87A1 HIS 528 HD2 -0.62 -0.08 -0.02 -0.04 6.97 6.21 1x87A1 HIS 528 HE1 -0.30 -0.02 -0.02 -0.04 7.75 7.37 1x87A1 ALA 529 H 0.03 0.73 -0.05 -0.55 8.40 8.56 1x87A1 ALA 529 HA 0.07 -0.02 0.35 -0.75 4.34 3.99 1x87A1 ALA 529 HB3 0.01 0.02 -0.08 -0.04 1.41 1.33 1x87A1 ASP 530 H 0.01 0.68 -0.08 -0.55 8.40 8.46 1x87A1 ASP 530 HA 0.05 0.01 0.48 -0.75 4.63 4.41 1x87A1 ASP 530 HB2 0.14 0.04 0.10 -0.04 2.71 2.94 1x87A1 ASP 530 HB3 0.06 0.13 0.14 -0.04 2.70 2.99 1x87A1 ALA 531 H 0.00 0.39 -0.31 -0.55 8.40 7.93 1x87A1 ALA 531 HA -0.01 0.03 0.46 -0.75 4.34 4.06 1x87A1 ALA 531 HB3 0.02 -0.01 0.13 -0.04 1.41 1.51 1x87A1 GLY 532 H -0.00 0.38 -0.60 -0.55 8.43 7.66 1x87A1 GLY 532 HA2 -0.05 0.03 0.23 -0.51 4.01 3.71 1x87A1 GLY 532 HA3 -0.13 0.10 0.59 -0.51 4.01 4.05 1x87A1 TYR 533 H 0.05 0.39 -0.09 -0.55 8.29 8.09 1x87A1 TYR 533 HA -0.00 0.03 0.53 -0.75 4.56 4.36 1x87A1 TYR 533 HB2 0.05 0.10 0.08 -0.04 3.06 3.25 1x87A1 TYR 533 HB3 0.02 -0.15 0.03 -0.04 2.98 2.83 1x87A1 TYR 533 HD2 0.02 0.07 0.06 -0.04 7.15 7.25 1x87A1 TYR 533 HE2 -0.02 0.01 -0.01 -0.04 6.85 6.79 1x87A1 GLU 534 H 0.05 0.21 0.26 -0.55 8.60 8.58 1x87A1 GLU 534 HA 0.02 0.08 0.38 -0.75 4.29 4.02 1x87A1 GLU 534 HB2 0.02 -0.01 0.14 -0.04 2.09 2.20 1x87A1 GLU 534 HB3 0.01 0.01 0.04 -0.04 1.99 2.01 1x87A1 GLU 534 HG2 -0.01 0.10 0.16 -0.04 2.34 2.55 1x87A1 GLU 534 HG3 -0.01 0.00 0.07 -0.04 2.34 2.37 1x87A1 LEU 535 H 0.07 0.10 -0.14 -0.55 8.37 7.85 1x87A1 LEU 535 HA 0.01 0.08 0.46 -0.75 4.35 4.14 1x87A1 LEU 535 HB2 0.01 -0.03 0.10 -0.04 1.64 1.68 1x87A1 LEU 535 HB3 -0.02 0.04 -0.09 -0.04 1.64 1.53 1x87A1 LEU 535 HG -0.02 -0.00 0.03 -0.04 1.64 1.61 1x87A1 LEU 535 HD13 -0.05 0.01 0.02 -0.04 0.93 0.87 1x87A1 LEU 535 HD23 -0.01 0.00 0.03 -0.04 0.89 0.87 1x87A1 ALA 536 H 0.07 0.11 -0.31 -0.55 8.40 7.74 1x87A1 ALA 536 HA -0.01 0.31 0.49 -0.75 4.34 4.37 1x87A1 ALA 536 HB3 0.07 0.06 0.01 -0.04 1.41 1.51 1x87A1 ILE 537 H 0.04 0.47 -0.06 -0.55 8.25 8.15 1x87A1 ILE 537 HA 0.00 0.03 0.48 -0.75 4.18 3.94 1x87A1 ILE 537 HB 0.02 0.01 0.13 -0.04 1.89 2.01 1x87A1 ILE 537 HG12 0.01 -0.00 0.01 -0.04 1.49 1.47 1x87A1 ILE 537 HG13 0.03 0.02 0.02 -0.04 1.21 1.25 1x87A1 ILE 537 HG23 0.00 -0.01 -0.13 -0.04 0.93 0.75 1x87A1 ILE 537 HD13 0.01 -0.01 -0.17 -0.04 0.88 0.67 1x87A1 ARG 538 H 0.01 0.64 -0.09 -0.55 8.46 8.46 1x87A1 ARG 538 HA -0.00 -0.03 0.45 -0.75 4.34 4.00 1x87A1 ARG 538 HB2 0.00 0.18 0.20 -0.04 1.90 2.24 1x87A1 ARG 538 HB3 -0.00 0.10 0.09 -0.04 1.80 1.95 1x87A1 ARG 538 HG2 -0.00 -0.04 0.02 -0.04 1.67 1.62 1x87A1 ARG 538 HG3 -0.00 -0.04 0.05 -0.04 1.67 1.63 1x87A1 ARG 538 HD2 -0.00 0.01 -0.01 -0.04 3.22 3.17 1x87A1 ARG 538 HD3 -0.00 -0.04 0.00 -0.04 3.22 3.14 1x87A1 THR 539 H -0.01 0.54 -0.14 -0.55 8.28 8.11 1x87A1 THR 539 HA -0.02 -0.03 0.49 -0.75 4.39 4.08 1x87A1 THR 539 HB -0.05 0.15 0.21 -0.04 4.32 4.60 1x87A1 THR 539 HG23 -0.06 -0.03 -0.01 -0.04 1.22 1.09 1x87A1 ALA 540 H -0.04 0.67 -0.06 -0.55 8.40 8.42 1x87A1 ALA 540 HA -0.13 -0.06 0.43 -0.75 4.34 3.83 1x87A1 ALA 540 HB3 -0.04 0.03 0.09 -0.04 1.41 1.45 1x87A1 LYS 541 H -0.02 0.53 -0.15 -0.55 8.42 8.23 1x87A1 LYS 541 HA -0.01 0.06 0.46 -0.75 4.32 4.07 1x87A1 LYS 541 HB2 -0.01 0.05 0.14 -0.04 1.87 2.00 1x87A1 LYS 541 HB3 -0.00 -0.07 0.02 -0.04 1.79 1.70 1x87A1 LYS 541 HG2 -0.00 -0.01 -0.03 -0.04 1.46 1.37 1x87A1 LYS 541 HG3 -0.01 0.17 0.05 -0.04 1.46 1.63 1x87A1 LYS 541 HD2 -0.00 -0.02 -0.09 -0.04 1.69 1.54 1x87A1 LYS 541 HD3 -0.00 -0.05 -0.04 -0.04 1.68 1.55 1x87A1 LYS 541 HE2 -0.00 0.04 -0.10 -0.04 2.99 2.89 1x87A1 LYS 541 HE3 -0.00 -0.00 -0.09 -0.04 2.99 2.85 1x87A1 GLU 542 H -0.01 0.67 0.04 -0.55 8.60 8.75 1x87A1 GLU 542 HA 0.01 -0.00 0.52 -0.75 4.29 4.06 1x87A1 GLU 542 HB2 0.01 0.08 0.17 -0.04 2.09 2.31 1x87A1 GLU 542 HB3 0.02 -0.07 0.07 -0.04 1.99 1.97 1x87A1 GLU 542 HG2 0.01 -0.06 0.05 -0.04 2.34 2.29 1x87A1 GLU 542 HG3 0.00 0.11 0.11 -0.04 2.34 2.51 1x87A1 LYS 543 H -0.02 0.56 -0.21 -0.55 8.42 8.19 1x87A1 LYS 543 HA 0.08 0.05 0.35 -0.75 4.32 4.04 1x87A1 LYS 543 HB2 -0.13 0.13 0.09 -0.04 1.87 1.91 1x87A1 LYS 543 HB3 0.19 -0.09 0.09 -0.04 1.79 1.94 1x87A1 LYS 543 HG2 0.03 0.03 0.04 -0.04 1.46 1.52 1x87A1 LYS 543 HG3 0.16 -0.04 -0.01 -0.04 1.46 1.53 1x87A1 LYS 543 HD2 0.18 -0.02 -0.01 -0.04 1.69 1.80 1x87A1 LYS 543 HD3 0.08 -0.00 -0.16 -0.04 1.68 1.56 1x87A1 LYS 543 HE2 0.09 -0.04 -0.01 -0.04 2.99 2.99 1x87A1 LYS 543 HE3 0.18 0.06 0.01 -0.04 2.99 3.19 1x87A1 GLY 544 H 0.00 0.32 -0.52 -0.55 8.43 7.69 1x87A1 GLY 544 HA2 0.01 0.02 0.25 -0.51 4.01 3.78 1x87A1 GLY 544 HA3 0.03 -0.02 0.48 -0.51 4.01 3.99 1x87A1 ILE 545 H -0.06 0.32 -0.07 -0.55 8.25 7.88 1x87A1 ILE 545 HA -0.00 0.03 0.56 -0.75 4.18 4.01 1x87A1 ILE 545 HB -0.11 -0.03 0.14 -0.04 1.89 1.84 1x87A1 ILE 545 HG12 -0.33 -0.02 -0.01 -0.04 1.49 1.09 1x87A1 ILE 545 HG13 -0.31 0.03 -0.09 -0.04 1.21 0.80 1x87A1 ILE 545 HG23 -0.04 -0.00 -0.12 -0.04 0.93 0.73 1x87A1 ILE 545 HD13 -0.60 -0.01 -0.03 -0.04 0.88 0.21 1x87A1 ASP 546 H 0.02 0.11 0.10 -0.55 8.40 8.08 1x87A1 ASP 546 HA 0.01 0.14 0.15 -0.75 4.63 4.18 1x87A1 ASP 546 HB2 0.02 0.05 0.08 -0.04 2.71 2.82 1x87A1 ASP 546 HB3 0.02 -0.03 0.10 -0.04 2.70 2.75 1x87A1 PRO 548 HA 0.01 -0.02 0.08 -0.51 4.44 3.99 1x87A1 PRO 548 HB2 0.01 -0.02 0.08 -0.04 2.28 2.30 1x87A1 PRO 548 HB3 0.00 -0.05 0.03 -0.04 2.02 1.96 1x87A1 PRO 548 HG2 0.01 -0.03 0.03 -0.04 2.03 1.99 1x87A1 PRO 548 HG3 0.01 -0.03 -0.14 -0.04 2.03 1.83 1x87A1 PRO 548 HD2 0.02 -0.01 0.51 -0.04 3.68 4.17 1x87A1 PRO 548 HD3 0.02 0.12 -2.77 -0.04 3.65 0.98 1x87A1 LEU 550 HA 0.01 -0.08 0.24 -0.75 4.35 3.77 1x87A1 LEU 550 HB2 0.01 0.00 0.03 -0.04 1.64 1.65 1x87A1 LEU 550 HB3 0.01 0.01 0.03 -0.04 1.64 1.65 1x87A1 LEU 550 HG 0.00 -0.01 -0.18 -0.04 1.64 1.41 1x87A1 LEU 550 HD13 0.01 -0.02 -0.03 -0.04 0.93 0.84 1x87A1 LEU 550 HD23 -0.00 0.02 -0.05 -0.04 0.89 0.82 1x87A1 LYS 551 H 0.00 0.10 0.03 -0.55 8.42 7.99 1x87A1 LYS 551 HA -0.00 -0.01 0.19 -0.75 4.32 3.75 1x87A1 LYS 551 HB2 0.00 0.14 -0.13 -0.04 1.87 1.84 1x87A1 LYS 551 HB3 -0.00 -0.04 0.02 -0.04 1.79 1.72 1x87A1 LYS 551 HG2 0.00 0.02 -0.28 -0.04 1.46 1.15 1x87A1 LYS 551 HG3 -0.00 -0.00 -0.09 -0.04 1.46 1.33 1x87A1 LYS 551 HD2 -0.00 -0.02 0.00 -0.04 1.69 1.63 1x87A1 LYS 551 HD3 -0.00 -0.02 0.06 -0.04 1.68 1.67 1x87A1 LYS 551 HE2 -0.00 0.03 -0.00 -0.04 2.99 2.98 1x87A1 LYS 551 HE3 0.00 0.03 -0.04 -0.04 2.99 2.93