============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 73 rings ring int. center anis. iso. TYR 14 0.840 15.345 50.304 15.559 -99.200 -91.000 PHE 25 1.000 24.106 48.241 10.906 -99.200 -91.000 HIS 34 0.900 32.117 52.245 19.821 -99.200 -91.000 TYR 38 0.840 33.458 39.990 17.450 -99.200 -91.000 TYR 41 0.840 27.148 37.565 18.231 -99.200 -91.000 HIS 49 0.900 17.699 44.283 17.754 -99.200 -91.000 HIS 87 0.900 13.619 38.519 22.083 -99.200 -91.000 TRP 91 1.040 12.126 27.842 17.618 -99.200 -91.000 TRP6 91 1.020 13.497 25.942 17.576 -99.200 -91.000 PHE 110 1.000 38.781 38.854 13.463 -99.200 -91.000 HIS 119 0.900 44.569 50.246 9.031 -99.200 -91.000 TRP 120 1.040 48.463 44.420 10.629 -99.200 -91.000 TRP6 120 1.020 47.600 42.262 10.254 -99.200 -91.000 HIS 122 0.900 41.610 50.002 15.185 -99.200 -91.000 TYR 137 0.840 26.157 31.036 18.530 -99.200 -91.000 TYR 166 0.840 35.485 29.432 11.129 -99.200 -91.000 PHE 172 1.000 40.296 34.257 9.518 -99.200 -91.000 PHE 173 1.000 39.995 33.609 14.429 -99.200 -91.000 TYR 205 0.840 35.221 30.818 16.090 -99.200 -91.000 PHE 211 1.000 26.874 24.863 24.256 -99.200 -91.000 TYR 231 0.840 9.672 27.631 4.899 -99.200 -91.000 PHE 238 1.000 16.151 34.458 4.832 -99.200 -91.000 TYR 249 0.840 5.175 21.443 -2.471 -99.200 -91.000 TRP 251 1.040 3.771 30.149 -9.000 -99.200 -91.000 TRP6 251 1.020 5.965 30.683 -8.342 -99.200 -91.000 TRP 300 1.040 29.864 37.658 -24.137 -99.200 -91.000 TRP6 300 1.020 29.287 37.063 -21.906 -99.200 -91.000 HIS 315 0.900 11.043 48.652 -22.628 -99.200 -91.000 PHE 316 1.000 14.399 49.071 -16.435 -99.200 -91.000 TYR 334 0.840 32.516 39.963 -7.078 -99.200 -91.000 TYR 335 0.840 25.881 46.191 -9.164 -99.200 -91.000 PHE 342 1.000 25.137 57.013 -8.852 -99.200 -91.000 TRP 348 1.040 33.833 43.629 -9.397 -99.200 -91.000 TRP6 348 1.020 36.014 44.537 -9.550 -99.200 -91.000 TRP 349 1.040 34.162 35.269 -15.546 -99.200 -91.000 TRP6 349 1.020 32.432 34.657 -17.026 -99.200 -91.000 PHE 358 1.000 37.415 32.931 -19.217 -99.200 -91.000 TRP 361 1.040 26.174 27.297 -23.212 -99.200 -91.000 TRP6 361 1.020 24.560 26.387 -21.746 -99.200 -91.000 PHE 368 1.000 20.844 40.415 -20.886 -99.200 -91.000 HIS 369 0.900 20.403 37.244 -10.997 -99.200 -91.000 HIS 375 0.900 21.706 41.710 -8.013 -99.200 -91.000 HIS 376 0.900 24.615 49.933 -12.732 -99.200 -91.000 TYR 384 0.840 20.222 59.876 -9.851 -99.200 -91.000 TRP 392 1.040 15.362 50.898 9.800 -99.200 -91.000 TRP6 392 1.020 13.660 50.204 8.337 -99.200 -91.000 TRP 398 1.040 19.460 43.872 0.981 -99.200 -91.000 TRP6 398 1.020 19.606 41.504 1.166 -99.200 -91.000 HIS 402 0.900 13.543 45.663 -3.471 -99.200 -91.000 TRP 406 1.040 15.365 44.731 -10.402 -99.200 -91.000 TRP6 406 1.020 13.519 45.668 -11.527 -99.200 -91.000 TYR 409 0.840 10.093 42.929 -13.602 -99.200 -91.000 TYR 418 0.840 17.708 43.144 -25.127 -99.200 -91.000 HIS 425 0.900 14.419 30.644 -24.258 -99.200 -91.000 PHE 438 1.000 15.709 20.644 -0.236 -99.200 -91.000 HIS 443 0.900 13.331 23.495 6.227 -99.200 -91.000 TRP 452 1.040 10.021 16.767 -9.330 -99.200 -91.000 TRP6 452 1.020 11.746 16.581 -10.948 -99.200 -91.000 TRP 457 1.040 8.959 17.142 -0.933 -99.200 -91.000 TRP6 457 1.020 10.577 16.608 -2.573 -99.200 -91.000 PHE 463 1.000 22.489 14.938 -2.574 -99.200 -91.000 PHE 465 1.000 13.058 18.904 -6.513 -99.200 -91.000 PHE 479 1.000 27.622 26.045 1.513 -99.200 -91.000 PHE 481 1.000 20.542 17.490 1.464 -99.200 -91.000 TYR 484 0.840 18.857 25.139 -1.324 -99.200 -91.000 TRP 487 1.040 19.956 31.429 6.104 -99.200 -91.000 TRP6 487 1.020 20.887 32.378 4.155 -99.200 -91.000 TYR 494 0.840 17.993 33.475 -4.431 -99.200 -91.000 TRP 501 1.040 10.302 42.725 -7.551 -99.200 -91.000 TRP6 501 1.020 10.369 45.052 -7.918 -99.200 -91.000 PHE 514 1.000 2.167 49.344 -16.537 -99.200 -91.000 PHE 519 1.000 5.960 48.357 -12.028 -99.200 -91.000 HIS 520 0.900 10.380 48.476 -15.530 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3iukB1 VAL 8 HA -0.01 -0.08 0.13 -0.75 4.13 3.42 3iukB1 ARG 9 H -0.00 0.32 -0.01 -0.55 8.46 8.21 3iukB1 ARG 9 HA -0.00 0.10 0.43 -0.75 4.34 4.11 3iukB1 ARG 9 HB2 0.00 0.00 0.07 -0.04 1.90 1.93 3iukB1 ARG 9 HB3 0.00 0.08 0.15 -0.04 1.80 1.99 3iukB1 ARG 9 HG2 0.01 0.14 -0.18 -0.04 1.67 1.60 3iukB1 ARG 9 HG3 0.00 -0.06 0.05 -0.04 1.67 1.62 3iukB1 ARG 9 HD2 0.01 -0.03 0.06 -0.04 3.22 3.21 3iukB1 ARG 9 HD3 0.01 0.14 0.07 -0.04 3.22 3.40 3iukB1 PRO 10 HA 0.00 0.05 0.36 -0.51 4.44 4.33 3iukB1 PRO 10 HB2 0.00 0.03 -0.03 -0.04 2.28 2.25 3iukB1 PRO 10 HB3 0.00 -0.00 0.08 -0.04 2.02 2.06 3iukB1 PRO 10 HG2 -0.00 -0.00 0.02 -0.04 2.03 2.01 3iukB1 PRO 10 HG3 -0.00 0.05 -0.00 -0.04 2.03 2.03 3iukB1 PRO 10 HD2 0.00 0.04 0.09 -0.04 3.68 3.77 3iukB1 PRO 10 HD3 -0.00 0.21 -0.05 -0.04 3.65 3.76 3iukB1 LYS 11 H 0.01 0.07 0.17 -0.55 8.42 8.11 3iukB1 LYS 11 HA 0.01 0.08 0.49 -0.75 4.32 4.14 3iukB1 LYS 11 HB2 0.01 -0.02 0.11 -0.04 1.87 1.92 3iukB1 LYS 11 HB3 0.01 -0.07 0.05 -0.04 1.79 1.74 3iukB1 LYS 11 HG2 0.01 0.05 0.08 -0.04 1.46 1.56 3iukB1 LYS 11 HG3 0.01 -0.02 0.02 -0.04 1.46 1.44 3iukB1 LYS 11 HD2 0.02 -0.17 -0.00 -0.04 1.69 1.50 3iukB1 LYS 11 HD3 0.02 0.20 -0.08 -0.04 1.68 1.77 3iukB1 LYS 11 HE2 0.03 0.19 -0.15 -0.04 2.99 3.02 3iukB1 LYS 11 HE3 0.02 0.02 -0.02 -0.04 2.99 2.97 3iukB1 SER 12 H 0.01 0.02 0.19 -0.55 8.46 8.13 3iukB1 SER 12 HA -0.00 0.27 0.70 -0.75 4.49 4.70 3iukB1 SER 12 HB2 -0.00 -0.04 0.23 -0.04 3.95 4.09 3iukB1 SER 12 HB3 0.00 0.21 0.12 -0.04 3.93 4.22 3iukB1 ALA 13 H -0.01 0.22 0.19 -0.55 8.40 8.25 3iukB1 ALA 13 HA -0.01 0.13 0.47 -0.75 4.34 4.17 3iukB1 ALA 13 HB3 -0.02 0.05 0.12 -0.04 1.41 1.52 3iukB1 ILE 14 H -0.02 0.05 -0.05 -0.55 8.25 7.68 3iukB1 ILE 14 HA -0.04 0.20 0.45 -0.75 4.18 4.04 3iukB1 ILE 14 HB -0.02 -0.11 0.12 -0.04 1.89 1.83 3iukB1 ILE 14 HG12 -0.05 0.14 -0.00 -0.04 1.49 1.53 3iukB1 ILE 14 HG13 -0.03 -0.06 -0.03 -0.04 1.21 1.04 3iukB1 ILE 14 HG23 -0.05 0.04 -0.11 -0.04 0.93 0.77 3iukB1 ILE 14 HD13 -0.03 0.01 -0.20 -0.04 0.88 0.62 3iukB1 ASP 15 H -0.00 -0.00 -0.22 -0.55 8.40 7.63 3iukB1 ASP 15 HA 0.03 0.04 0.47 -0.75 4.63 4.41 3iukB1 ASP 15 HB2 0.01 0.14 0.13 -0.04 2.71 2.95 3iukB1 ASP 15 HB3 0.03 0.05 0.03 -0.04 2.70 2.76 3iukB1 ALA 16 H -0.00 0.41 -0.30 -0.55 8.40 7.97 3iukB1 ALA 16 HA 0.01 0.03 0.54 -0.75 4.34 4.17 3iukB1 ALA 16 HB3 -0.00 0.05 0.08 -0.04 1.41 1.50 3iukB1 VAL 17 H -0.02 0.44 -0.12 -0.55 8.24 7.98 3iukB1 VAL 17 HA -0.02 0.04 0.50 -0.75 4.13 3.90 3iukB1 VAL 17 HB -0.08 0.11 0.16 -0.04 2.12 2.27 3iukB1 VAL 17 HG13 -0.12 -0.00 -0.10 -0.04 0.97 0.70 3iukB1 VAL 17 HG23 -0.05 0.07 0.01 -0.04 0.95 0.94 3iukB1 ALA 18 H -0.03 0.42 -0.12 -0.55 8.40 8.14 3iukB1 ALA 18 HA -0.08 0.08 0.32 -0.75 4.34 3.91 3iukB1 ALA 18 HB3 0.06 0.00 0.11 -0.04 1.41 1.54 3iukB1 ASP 19 H 0.05 0.67 -0.10 -0.55 8.40 8.47 3iukB1 ASP 19 HA 0.11 -0.08 0.44 -0.75 4.63 4.35 3iukB1 ASP 19 HB2 0.04 0.10 0.21 -0.04 2.71 3.02 3iukB1 ASP 19 HB3 0.04 0.01 0.03 -0.04 2.70 2.74 3iukB1 ALA 20 H 0.04 0.61 -0.18 -0.55 8.40 8.33 3iukB1 ALA 20 HA 0.03 0.01 0.50 -0.75 4.34 4.12 3iukB1 ALA 20 HB3 0.02 0.01 0.12 -0.04 1.41 1.53 3iukB1 TYR 21 H 0.14 0.67 -0.04 -0.55 8.29 8.51 3iukB1 TYR 21 HA -0.02 -0.00 0.41 -0.75 4.56 4.19 3iukB1 TYR 21 HB2 -0.10 0.05 0.11 -0.04 3.06 3.08 3iukB1 TYR 21 HB3 -0.08 0.09 0.13 -0.04 2.98 3.08 3iukB1 TYR 21 HD2 -0.09 0.01 -0.07 -0.04 7.15 6.96 3iukB1 TYR 21 HE2 0.02 -0.02 -0.22 -0.04 6.85 6.59 3iukB1 THR 22 H 0.17 0.56 -0.15 -0.55 8.28 8.31 3iukB1 THR 22 HA 0.06 0.03 0.45 -0.75 4.39 4.17 3iukB1 THR 22 HB 0.13 0.10 0.11 -0.04 4.32 4.62 3iukB1 THR 22 HG23 0.15 0.00 -0.19 -0.04 1.22 1.14 3iukB1 GLU 23 H 0.04 0.53 -0.12 -0.55 8.60 8.50 3iukB1 GLU 23 HA 0.00 0.03 0.37 -0.75 4.29 3.94 3iukB1 GLU 23 HB2 0.01 0.12 0.18 -0.04 2.09 2.36 3iukB1 GLU 23 HB3 -0.00 -0.06 0.03 -0.04 1.99 1.92 3iukB1 GLU 23 HG2 0.02 0.18 0.09 -0.04 2.34 2.58 3iukB1 GLU 23 HG3 0.01 -0.05 0.02 -0.04 2.34 2.27 3iukB1 LYS 24 H -0.04 0.50 -0.21 -0.55 8.42 8.12 3iukB1 LYS 24 HA -0.04 -0.01 0.44 -0.75 4.32 3.95 3iukB1 LYS 24 HB2 -0.02 0.01 0.09 -0.04 1.87 1.91 3iukB1 LYS 24 HB3 -0.11 0.18 0.15 -0.04 1.79 1.97 3iukB1 LYS 24 HG2 -0.01 -0.02 -0.01 -0.04 1.46 1.38 3iukB1 LYS 24 HG3 -0.08 -0.00 -0.20 -0.04 1.46 1.13 3iukB1 LYS 24 HD2 -0.04 -0.05 0.06 -0.04 1.69 1.62 3iukB1 LYS 24 HD3 -0.02 -0.00 0.01 -0.04 1.68 1.63 3iukB1 LYS 24 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.92 3iukB1 LYS 24 HE3 -0.03 0.01 -0.03 -0.04 2.99 2.90 3iukB1 LEU 25 H -0.21 0.66 -0.06 -0.55 8.37 8.21 3iukB1 LEU 25 HA -0.11 -0.02 0.48 -0.75 4.35 3.94 3iukB1 LEU 25 HB2 -0.02 0.17 0.14 -0.04 1.64 1.89 3iukB1 LEU 25 HB3 -0.05 -0.04 -0.06 -0.04 1.64 1.45 3iukB1 LEU 25 HG -0.91 0.12 -0.02 -0.04 1.64 0.79 3iukB1 LEU 25 HD13 -0.06 -0.02 -0.08 -0.04 0.93 0.73 3iukB1 LEU 25 HD23 -0.16 -0.02 -0.02 -0.04 0.89 0.64 3iukB1 ILE 26 H 0.04 0.56 -0.23 -0.55 8.25 8.06 3iukB1 ILE 26 HA 0.11 0.02 0.37 -0.75 4.18 3.94 3iukB1 ILE 26 HB -0.02 0.11 0.14 -0.04 1.89 2.09 3iukB1 ILE 26 HG12 -0.23 -0.02 -0.08 -0.04 1.49 1.12 3iukB1 ILE 26 HG13 0.05 0.04 -0.06 -0.04 1.21 1.21 3iukB1 ILE 26 HG23 -0.07 -0.03 -0.14 -0.04 0.93 0.65 3iukB1 ILE 26 HD13 -0.08 -0.02 -0.12 -0.04 0.88 0.63 3iukB1 GLU 27 H -0.04 0.55 -0.10 -0.55 8.60 8.47 3iukB1 GLU 27 HA -0.13 0.00 0.28 -0.75 4.29 3.69 3iukB1 GLU 27 HB2 -0.05 -0.02 0.07 -0.04 2.09 2.05 3iukB1 GLU 27 HB3 -0.05 0.09 0.15 -0.04 1.99 2.14 3iukB1 GLU 27 HG2 -0.06 0.01 -0.30 -0.04 2.34 1.95 3iukB1 GLU 27 HG3 -0.10 -0.03 0.01 -0.04 2.34 2.18 3iukB1 LEU 28 H -0.04 0.51 -0.26 -0.55 8.37 8.03 3iukB1 LEU 28 HA -0.04 0.00 0.48 -0.75 4.35 4.04 3iukB1 LEU 28 HB2 -0.01 0.10 0.12 -0.04 1.64 1.81 3iukB1 LEU 28 HB3 0.00 -0.11 0.04 -0.04 1.64 1.53 3iukB1 LEU 28 HG -0.04 0.20 0.03 -0.04 1.64 1.78 3iukB1 LEU 28 HD13 -0.03 -0.02 -0.11 -0.04 0.93 0.73 3iukB1 LEU 28 HD23 -0.02 -0.03 -0.04 -0.04 0.89 0.76 3iukB1 ASN 29 H -0.00 0.51 -0.36 -0.55 8.53 8.13 3iukB1 ASN 29 HA -0.04 0.09 0.95 -0.75 4.76 5.00 3iukB1 ASN 29 HB2 -0.03 0.01 -0.07 -0.04 2.88 2.75 3iukB1 ASN 29 HB3 0.07 0.13 0.18 -0.04 2.79 3.14 3iukB1 ASN 29 HD21 -0.02 0.01 -0.05 -0.04 7.03 6.94 3iukB1 ASN 29 HD22 -0.08 0.09 -0.02 -0.04 7.74 7.68 3iukB1 PRO 30 HA -0.08 0.09 0.41 -0.51 4.44 4.36 3iukB1 PRO 30 HB2 -0.07 0.16 -0.32 -0.04 2.28 2.00 3iukB1 PRO 30 HB3 -0.05 -0.00 0.03 -0.04 2.02 1.95 3iukB1 PRO 30 HG2 -0.06 0.03 -0.16 -0.04 2.03 1.80 3iukB1 PRO 30 HG3 -0.19 0.12 -0.07 -0.04 2.03 1.85 3iukB1 PRO 30 HD2 -0.04 -0.01 -0.35 -0.04 3.68 3.23 3iukB1 PRO 30 HD3 -0.07 0.32 -0.52 -0.04 3.65 3.33 3iukB1 SER 31 H -0.03 -0.00 -0.26 -0.55 8.46 7.63 3iukB1 SER 31 HA -0.12 0.17 0.44 -0.75 4.49 4.23 3iukB1 SER 31 HB2 0.04 -0.08 0.01 -0.04 3.95 3.87 3iukB1 SER 31 HB3 0.00 0.05 -0.00 -0.04 3.93 3.95 3iukB1 PHE 32 H 0.13 0.16 -0.28 -0.55 8.34 7.79 3iukB1 PHE 32 HA -0.06 0.07 0.58 -0.75 4.62 4.45 3iukB1 PHE 32 HB2 -0.05 -0.08 0.06 -0.04 3.15 3.04 3iukB1 PHE 32 HB3 -0.06 0.26 0.13 -0.04 3.06 3.35 3iukB1 PHE 32 HD2 -0.06 -0.01 -0.12 -0.04 7.28 7.06 3iukB1 PHE 32 HE2 -0.06 0.04 -0.05 -0.04 7.38 7.27 3iukB1 PHE 32 HZ -0.07 0.12 -0.15 -0.04 7.32 7.18 3iukB1 ALA 33 H -0.03 0.37 -0.03 -0.55 8.40 8.16 3iukB1 ALA 33 HA -0.28 -0.01 0.44 -0.75 4.34 3.74 3iukB1 ALA 33 HB3 -0.08 0.08 0.06 -0.04 1.41 1.44 3iukB1 THR 34 H -0.11 0.37 -0.37 -0.55 8.28 7.62 3iukB1 THR 34 HA -0.13 0.03 0.37 -0.75 4.39 3.91 3iukB1 THR 34 HB -0.13 0.11 0.15 -0.04 4.32 4.42 3iukB1 THR 34 HG23 -0.15 0.00 -0.18 -0.04 1.22 0.85 3iukB1 THR 35 H -0.10 0.41 -0.05 -0.55 8.28 7.99 3iukB1 THR 35 HA -0.10 0.02 0.38 -0.75 4.39 3.94 3iukB1 THR 35 HB -0.05 -0.04 0.11 -0.04 4.32 4.31 3iukB1 THR 35 HG23 -0.00 0.09 0.12 -0.04 1.22 1.39 3iukB1 LEU 36 H -0.26 0.35 -0.48 -0.55 8.37 7.43 3iukB1 LEU 36 HA -0.17 0.11 0.58 -0.75 4.35 4.12 3iukB1 LEU 36 HB2 -0.32 0.10 0.08 -0.04 1.64 1.46 3iukB1 LEU 36 HB3 -0.22 -0.09 0.09 -0.04 1.64 1.37 3iukB1 LEU 36 HG -0.82 0.12 -0.04 -0.04 1.64 0.86 3iukB1 LEU 36 HD13 -0.59 -0.04 -0.08 -0.04 0.93 0.18 3iukB1 LEU 36 HD23 -0.19 0.03 -0.01 -0.04 0.89 0.67 3iukB1 GLY 37 H -0.13 0.62 -0.38 -0.55 8.43 7.99 3iukB1 GLY 37 HA2 -0.10 0.03 0.28 -0.51 4.01 3.71 3iukB1 GLY 37 HA3 -0.09 0.02 0.51 -0.51 4.01 3.94 3iukB1 LEU 38 H -0.13 0.43 -0.14 -0.55 8.37 7.99 3iukB1 LEU 38 HA -0.07 0.08 0.52 -0.75 4.35 4.13 3iukB1 LEU 38 HB2 -0.12 0.15 0.12 -0.04 1.64 1.75 3iukB1 LEU 38 HB3 -0.06 0.01 -0.10 -0.04 1.64 1.44 3iukB1 LEU 38 HG -0.07 -0.05 -0.03 -0.04 1.64 1.45 3iukB1 LEU 38 HD13 -0.13 -0.00 -0.15 -0.04 0.93 0.61 3iukB1 LEU 38 HD23 -0.12 -0.03 -0.02 -0.04 0.89 0.68 3iukB1 PRO 39 HA -0.08 0.05 0.29 -0.51 4.44 4.19 3iukB1 PRO 39 HB2 -0.05 -0.04 0.00 -0.04 2.28 2.16 3iukB1 PRO 39 HB3 -0.03 0.02 0.08 -0.04 2.02 2.05 3iukB1 PRO 39 HG2 -0.04 -0.01 0.03 -0.04 2.03 1.97 3iukB1 PRO 39 HG3 -0.03 0.02 0.07 -0.04 2.03 2.06 3iukB1 PRO 39 HD2 -0.04 0.06 0.20 -0.04 3.68 3.86 3iukB1 PRO 39 HD3 -0.05 0.31 0.27 -0.04 3.65 4.14 3iukB1 GLY 40 H -0.14 0.06 0.08 -0.55 8.43 7.89 3iukB1 GLY 40 HA2 -0.21 -0.03 0.29 -0.51 4.01 3.56 3iukB1 GLY 40 HA3 -0.22 0.26 0.61 -0.51 4.01 4.15 3iukB1 HIS 41 H -0.09 0.32 -0.21 -0.55 8.41 7.89 3iukB1 HIS 41 HA -0.10 0.15 0.86 -0.75 4.63 4.78 3iukB1 HIS 41 HB2 -0.09 0.11 0.02 -0.04 3.26 3.26 3iukB1 HIS 41 HB3 -0.08 -0.04 0.13 -0.04 3.20 3.16 3iukB1 HIS 41 HD2 -0.04 -0.05 -0.01 -0.04 6.97 6.83 3iukB1 HIS 41 HE1 -0.03 -0.01 -0.08 -0.04 7.75 7.58 3iukB1 GLU 42 H -0.28 0.08 -0.18 -0.55 8.60 7.67 3iukB1 GLU 42 HA -0.21 0.18 0.16 -0.75 4.29 3.66 3iukB1 GLU 42 HB2 -0.91 -0.07 -0.02 -0.04 2.09 1.06 3iukB1 GLU 42 HB3 -0.37 0.10 -0.00 -0.04 1.99 1.68 3iukB1 GLU 42 HG2 -0.25 0.06 -0.04 -0.04 2.34 2.07 3iukB1 GLU 42 HG3 -0.22 0.13 -0.05 -0.04 2.34 2.16 3iukB1 THR 43 H -0.16 -0.03 -0.41 -0.55 8.28 7.14 3iukB1 THR 43 HA -0.14 0.34 0.98 -0.75 4.39 4.82 3iukB1 THR 43 HB 0.02 0.01 -0.33 -0.04 4.32 3.98 3iukB1 THR 43 HG23 0.01 0.03 -0.04 -0.04 1.22 1.18 3iukB1 GLU 44 H -0.12 0.41 -0.21 -0.55 8.60 8.13 3iukB1 GLU 44 HA -0.02 0.15 0.70 -0.75 4.29 4.37 3iukB1 GLU 44 HB2 0.01 0.05 0.04 -0.04 2.09 2.15 3iukB1 GLU 44 HB3 0.01 0.07 0.04 -0.04 1.99 2.07 3iukB1 GLU 44 HG2 0.04 0.02 -0.05 -0.04 2.34 2.32 3iukB1 GLU 44 HG3 0.01 -0.14 -0.28 -0.04 2.34 1.89 3iukB1 TYR 45 H 0.14 0.17 0.19 -0.55 8.29 8.23 3iukB1 TYR 45 HA 0.01 0.11 0.84 -0.75 4.56 4.76 3iukB1 TYR 45 HB2 0.08 -0.03 0.09 -0.04 3.06 3.16 3iukB1 TYR 45 HB3 0.16 0.06 0.09 -0.04 2.98 3.25 3iukB1 TYR 45 HD2 0.11 -0.05 -0.04 -0.04 7.15 7.13 3iukB1 TYR 45 HE2 0.09 0.11 -0.06 -0.04 6.85 6.95 3iukB1 GLN 46 H 0.03 0.04 0.14 -0.55 8.47 8.14 3iukB1 GLN 46 HA -0.06 0.29 0.83 -0.75 4.36 4.66 3iukB1 GLN 46 HB2 -0.19 0.10 0.13 -0.04 2.15 2.15 3iukB1 GLN 46 HB3 -0.15 -0.09 0.17 -0.04 2.02 1.91 3iukB1 GLN 46 HG2 -0.83 -0.08 -0.03 -0.04 2.40 1.42 3iukB1 GLN 46 HG3 -0.91 -0.02 -0.61 -0.04 2.39 0.81 3iukB1 GLN 46 HE21 -0.15 0.04 -0.06 -0.04 6.97 6.75 3iukB1 GLN 46 HE22 -0.20 -0.05 -0.04 -0.04 7.69 7.36 3iukB1 ASP 47 H -0.09 0.29 0.20 -0.55 8.40 8.25 3iukB1 ASP 47 HA 0.01 0.09 0.66 -0.75 4.63 4.64 3iukB1 ASP 47 HB2 -0.01 0.12 0.18 -0.04 2.71 2.95 3iukB1 ASP 47 HB3 -0.03 -0.00 0.29 -0.04 2.70 2.92 3iukB1 TYR 48 H 0.17 0.26 0.13 -0.55 8.29 8.29 3iukB1 TYR 48 HA 0.02 0.15 0.50 -0.75 4.56 4.48 3iukB1 TYR 48 HB2 0.03 0.04 0.04 -0.04 3.06 3.12 3iukB1 TYR 48 HB3 0.10 0.01 -0.01 -0.04 2.98 3.04 3iukB1 TYR 48 HD2 -0.04 0.05 0.06 -0.04 7.15 7.18 3iukB1 TYR 48 HE2 -0.05 -0.01 -0.01 -0.04 6.85 6.74 3iukB1 SER 49 H 0.08 -0.08 -0.27 -0.55 8.46 7.64 3iukB1 SER 49 HA 0.06 0.41 0.57 -0.75 4.49 4.78 3iukB1 SER 49 HB2 0.02 0.08 0.19 -0.04 3.95 4.20 3iukB1 SER 49 HB3 0.03 0.02 0.17 -0.04 3.93 4.11 3iukB1 PRO 50 HA 0.07 0.13 0.50 -0.51 4.44 4.63 3iukB1 PRO 50 HB2 0.02 -0.01 0.02 -0.04 2.28 2.27 3iukB1 PRO 50 HB3 0.03 0.09 0.09 -0.04 2.02 2.19 3iukB1 PRO 50 HG2 -0.00 0.09 0.04 -0.04 2.03 2.12 3iukB1 PRO 50 HG3 0.01 0.12 0.09 -0.04 2.03 2.21 3iukB1 PRO 50 HD2 0.01 0.05 0.17 -0.04 3.68 3.86 3iukB1 PRO 50 HD3 0.01 0.21 0.03 -0.04 3.65 3.86 3iukB1 ALA 51 H 0.02 0.11 -0.24 -0.55 8.40 7.74 3iukB1 ALA 51 HA 0.03 0.11 0.41 -0.75 4.34 4.14 3iukB1 ALA 51 HB3 0.01 0.02 0.03 -0.04 1.41 1.43 3iukB1 GLY 52 H 0.02 0.03 -0.26 -0.55 8.43 7.68 3iukB1 GLY 52 HA2 -0.00 0.01 0.55 -0.51 4.01 4.06 3iukB1 GLY 52 HA3 -0.01 0.35 0.32 -0.51 4.01 4.17 3iukB1 ALA 53 H 0.03 0.41 -0.20 -0.55 8.40 8.10 3iukB1 ALA 53 HA -0.03 0.05 0.38 -0.75 4.34 3.98 3iukB1 ALA 53 HB3 0.11 0.03 0.03 -0.04 1.41 1.54 3iukB1 ALA 54 H 0.04 0.54 -0.20 -0.55 8.40 8.24 3iukB1 ALA 54 HA -0.06 0.04 0.47 -0.75 4.34 4.03 3iukB1 ALA 54 HB3 0.06 0.01 0.10 -0.04 1.41 1.54 3iukB1 ALA 55 H 0.01 0.51 -0.18 -0.55 8.40 8.19 3iukB1 ALA 55 HA -0.00 -0.01 0.48 -0.75 4.34 4.06 3iukB1 ALA 55 HB3 0.00 0.03 0.14 -0.04 1.41 1.54 3iukB1 HIS 56 H 0.06 0.55 -0.14 -0.55 8.41 8.34 3iukB1 HIS 56 HA -0.02 0.02 0.45 -0.75 4.63 4.32 3iukB1 HIS 56 HB2 -0.06 0.04 0.10 -0.04 3.26 3.30 3iukB1 HIS 56 HB3 -0.09 0.12 0.16 -0.04 3.20 3.35 3iukB1 HIS 56 HD2 -0.04 0.01 -0.35 -0.04 6.97 6.54 3iukB1 HIS 56 HE1 -0.02 0.02 -0.04 -0.04 7.75 7.66 3iukB1 ALA 57 H -0.07 0.60 -0.15 -0.55 8.40 8.23 3iukB1 ALA 57 HA -0.01 -0.00 0.40 -0.75 4.34 3.97 3iukB1 ALA 57 HB3 -0.33 0.02 0.11 -0.04 1.41 1.16 3iukB1 GLU 58 H -0.04 0.51 -0.30 -0.55 8.60 8.22 3iukB1 GLU 58 HA -0.02 -0.00 0.47 -0.75 4.29 3.99 3iukB1 GLU 58 HB2 -0.00 0.01 0.10 -0.04 2.09 2.16 3iukB1 GLU 58 HB3 -0.01 0.14 0.19 -0.04 1.99 2.26 3iukB1 GLU 58 HG2 -0.01 -0.02 -0.01 -0.04 2.34 2.26 3iukB1 GLU 58 HG3 -0.01 -0.01 -0.20 -0.04 2.34 2.08 3iukB1 ALA 59 H -0.04 0.62 -0.05 -0.55 8.40 8.37 3iukB1 ALA 59 HA 0.00 -0.03 0.42 -0.75 4.34 3.98 3iukB1 ALA 59 HB3 -0.02 0.02 0.08 -0.04 1.41 1.45 3iukB1 THR 60 H -0.08 0.45 -0.42 -0.55 8.28 7.68 3iukB1 THR 60 HA -0.22 0.00 0.34 -0.75 4.39 3.75 3iukB1 THR 60 HB -0.04 0.09 0.16 -0.04 4.32 4.48 3iukB1 THR 60 HG23 -0.07 -0.02 -0.08 -0.04 1.22 1.01 3iukB1 ARG 61 H -0.05 0.63 -0.00 -0.55 8.46 8.48 3iukB1 ARG 61 HA -0.07 -0.01 0.43 -0.75 4.34 3.94 3iukB1 ARG 61 HB2 -0.02 -0.01 0.13 -0.04 1.90 1.95 3iukB1 ARG 61 HB3 -0.03 0.14 0.23 -0.04 1.80 2.10 3iukB1 ARG 61 HG2 -0.03 0.01 -0.31 -0.04 1.67 1.30 3iukB1 ARG 61 HG3 -0.03 -0.05 -0.01 -0.04 1.67 1.54 3iukB1 ARG 61 HD2 -0.01 -0.04 -0.02 -0.04 3.22 3.11 3iukB1 ARG 61 HD3 -0.00 0.02 0.01 -0.04 3.22 3.20 3iukB1 LEU 62 H -0.05 0.58 -0.18 -0.55 8.37 8.16 3iukB1 LEU 62 HA -0.05 -0.01 0.44 -0.75 4.35 3.97 3iukB1 LEU 62 HB2 -0.03 0.15 0.15 -0.04 1.64 1.87 3iukB1 LEU 62 HB3 -0.03 -0.05 0.05 -0.04 1.64 1.56 3iukB1 LEU 62 HG -0.03 0.12 0.06 -0.04 1.64 1.76 3iukB1 LEU 62 HD13 -0.01 -0.02 -0.04 -0.04 0.93 0.82 3iukB1 LEU 62 HD23 -0.02 -0.02 -0.01 -0.04 0.89 0.80 3iukB1 ALA 63 H -0.15 0.51 -0.20 -0.55 8.40 8.01 3iukB1 ALA 63 HA -0.15 -0.01 0.35 -0.75 4.34 3.78 3iukB1 ALA 63 HB3 -0.50 0.02 0.07 -0.04 1.41 0.96 3iukB1 LEU 64 H -0.21 0.54 -0.08 -0.55 8.37 8.07 3iukB1 LEU 64 HA -0.19 0.05 0.53 -0.75 4.35 3.98 3iukB1 LEU 64 HB2 -0.11 0.13 0.17 -0.04 1.64 1.78 3iukB1 LEU 64 HB3 -0.11 -0.05 0.03 -0.04 1.64 1.47 3iukB1 LEU 64 HG -0.22 0.11 0.02 -0.04 1.64 1.51 3iukB1 LEU 64 HD13 -0.08 -0.04 -0.16 -0.04 0.93 0.61 3iukB1 LEU 64 HD23 -0.17 -0.03 0.04 -0.04 0.89 0.68 3iukB1 GLU 65 H -0.09 0.54 -0.11 -0.55 8.60 8.39 3iukB1 GLU 65 HA -0.06 -0.01 0.49 -0.75 4.29 3.96 3iukB1 GLU 65 HB2 -0.05 0.09 0.14 -0.04 2.09 2.23 3iukB1 GLU 65 HB3 -0.04 -0.06 0.05 -0.04 1.99 1.90 3iukB1 GLU 65 HG2 -0.04 -0.06 0.04 -0.04 2.34 2.23 3iukB1 GLU 65 HG3 -0.05 0.18 0.08 -0.04 2.34 2.50 3iukB1 ALA 66 H -0.09 0.54 -0.15 -0.55 8.40 8.16 3iukB1 ALA 66 HA -0.05 0.02 0.54 -0.75 4.34 4.09 3iukB1 ALA 66 HB3 -0.07 -0.00 0.09 -0.04 1.41 1.40 3iukB1 LEU 67 H -0.11 0.35 -0.41 -0.55 8.37 7.65 3iukB1 LEU 67 HA -0.08 0.01 0.66 -0.75 4.35 4.18 3iukB1 LEU 67 HB2 -0.13 0.17 0.17 -0.04 1.64 1.81 3iukB1 LEU 67 HB3 -0.11 -0.08 0.11 -0.04 1.64 1.52 3iukB1 LEU 67 HG -0.19 0.23 0.04 -0.04 1.64 1.68 3iukB1 LEU 67 HD13 -0.25 -0.02 0.01 -0.04 0.93 0.63 3iukB1 LEU 67 HD23 -0.14 -0.04 -0.02 -0.04 0.89 0.65 3iukB1 ALA 68 H -0.07 0.28 -0.22 -0.55 8.40 7.85 3iukB1 ALA 68 HA -0.05 -0.05 0.31 -0.75 4.34 3.80 3iukB1 ALA 68 HB3 -0.04 0.02 0.11 -0.04 1.41 1.45 3iukB1 GLY 69 H -0.04 0.08 0.17 -0.55 8.43 8.09 3iukB1 GLY 69 HA2 -0.03 -0.04 0.32 -0.51 4.01 3.76 3iukB1 GLY 69 HA3 -0.03 0.02 0.45 -0.51 4.01 3.94 3iukB1 LEU 70 H -0.04 0.56 -0.39 -0.55 8.37 7.95 3iukB1 LEU 70 HA -0.03 -0.02 0.52 -0.75 4.35 4.07 3iukB1 LEU 70 HB2 -0.05 0.05 0.10 -0.04 1.64 1.70 3iukB1 LEU 70 HB3 -0.03 -0.13 -0.02 -0.04 1.64 1.42 3iukB1 LEU 70 HG -0.05 0.22 -0.08 -0.04 1.64 1.69 3iukB1 LEU 70 HD13 -0.04 -0.05 -0.02 -0.04 0.93 0.77 3iukB1 LEU 70 HD23 -0.03 -0.03 -0.05 -0.04 0.89 0.74 3iukB1 GLU 71 H -0.02 0.09 0.19 -0.55 8.60 8.31 3iukB1 GLU 71 HA -0.02 0.19 0.75 -0.75 4.29 4.45 3iukB1 GLU 71 HB2 -0.01 -0.08 0.11 -0.04 2.09 2.06 3iukB1 GLU 71 HB3 -0.01 0.08 -0.01 -0.04 1.99 2.00 3iukB1 GLU 71 HG2 -0.02 0.10 0.01 -0.04 2.34 2.39 3iukB1 GLU 71 HG3 -0.01 -0.05 0.03 -0.04 2.34 2.26 3iukB1 PRO 72 HA -0.02 -0.05 0.40 -0.51 4.44 4.26 3iukB1 PRO 72 HB2 -0.01 0.11 0.02 -0.04 2.28 2.36 3iukB1 PRO 72 HB3 -0.02 0.05 -0.13 -0.04 2.02 1.88 3iukB1 PRO 72 HG2 -0.01 0.03 0.05 -0.04 2.03 2.06 3iukB1 PRO 72 HG3 -0.01 0.07 0.05 -0.04 2.03 2.10 3iukB1 PRO 72 HD2 -0.02 0.08 0.19 -0.04 3.68 3.89 3iukB1 PRO 72 HD3 -0.02 0.22 0.18 -0.04 3.65 3.99 3iukB1 SER 73 H -0.01 0.01 0.25 -0.55 8.46 8.16 3iukB1 SER 73 HA -0.01 0.18 0.62 -0.75 4.49 4.53 3iukB1 SER 73 HB2 -0.00 0.06 0.16 -0.04 3.95 4.13 3iukB1 SER 73 HB3 -0.01 -0.05 0.19 -0.04 3.93 4.02 3iukB1 ASP 74 H -0.00 0.04 -0.01 -0.55 8.40 7.88 3iukB1 ASP 74 HA 0.00 0.24 0.43 -0.75 4.63 4.55 3iukB1 ASP 74 HB2 0.00 -0.06 0.22 -0.04 2.71 2.84 3iukB1 ASP 74 HB3 0.00 0.25 -0.02 -0.04 2.70 2.89 3iukB1 ASP 75 H 0.00 0.25 0.16 -0.55 8.40 8.27 3iukB1 ASP 75 HA 0.00 0.11 0.32 -0.75 4.63 4.31 3iukB1 ASP 75 HB2 0.01 0.01 0.13 -0.04 2.71 2.82 3iukB1 ASP 75 HB3 0.01 0.14 0.06 -0.04 2.70 2.87 3iukB1 VAL 76 H 0.01 0.04 -0.15 -0.55 8.24 7.60 3iukB1 VAL 76 HA 0.02 0.22 0.45 -0.75 4.13 4.06 3iukB1 VAL 76 HB 0.01 -0.14 0.12 -0.04 2.12 2.07 3iukB1 VAL 76 HG13 0.03 0.10 0.01 -0.04 0.97 1.07 3iukB1 VAL 76 HG23 0.01 0.04 0.05 -0.04 0.95 1.01 3iukB1 ASP 77 H 0.01 0.02 -0.16 -0.55 8.40 7.72 3iukB1 ASP 77 HA 0.00 0.03 0.39 -0.75 4.63 4.30 3iukB1 ASP 77 HB2 -0.00 -0.03 0.23 -0.04 2.71 2.87 3iukB1 ASP 77 HB3 -0.01 0.09 0.03 -0.04 2.70 2.76 3iukB1 ALA 78 H -0.00 0.39 -0.17 -0.55 8.40 8.08 3iukB1 ALA 78 HA -0.01 0.02 0.49 -0.75 4.34 4.08 3iukB1 ALA 78 HB3 -0.01 0.05 0.07 -0.04 1.41 1.48 3iukB1 VAL 79 H 0.01 0.47 -0.14 -0.55 8.24 8.03 3iukB1 VAL 79 HA 0.01 0.03 0.50 -0.75 4.13 3.91 3iukB1 VAL 79 HB 0.03 0.11 0.17 -0.04 2.12 2.39 3iukB1 VAL 79 HG13 0.03 -0.00 -0.11 -0.04 0.97 0.84 3iukB1 VAL 79 HG23 0.00 0.05 0.05 -0.04 0.95 1.01 3iukB1 THR 80 H 0.02 0.47 -0.10 -0.55 8.28 8.13 3iukB1 THR 80 HA 0.10 0.02 0.37 -0.75 4.39 4.13 3iukB1 THR 80 HB -0.00 0.02 0.15 -0.04 4.32 4.45 3iukB1 THR 80 HG23 -0.04 -0.03 -0.14 -0.04 1.22 0.97 3iukB1 LEU 81 H -0.03 0.60 -0.07 -0.55 8.37 8.32 3iukB1 LEU 81 HA -0.11 -0.01 0.35 -0.75 4.35 3.82 3iukB1 LEU 81 HB2 -0.04 0.10 0.16 -0.04 1.64 1.82 3iukB1 LEU 81 HB3 -0.06 -0.02 0.03 -0.04 1.64 1.55 3iukB1 LEU 81 HG -0.05 -0.04 0.03 -0.04 1.64 1.54 3iukB1 LEU 81 HD13 -0.04 -0.02 -0.05 -0.04 0.93 0.79 3iukB1 LEU 81 HD23 -0.08 -0.01 0.03 -0.04 0.89 0.79 3iukB1 ASP 82 H -0.02 0.36 -0.36 -0.55 8.40 7.83 3iukB1 ASP 82 HA -0.03 -0.02 0.24 -0.75 4.63 4.06 3iukB1 ASP 82 HB2 -0.02 0.21 0.16 -0.04 2.71 3.02 3iukB1 ASP 82 HB3 -0.00 0.05 0.16 -0.04 2.70 2.86 3iukB1 ALA 83 H 0.03 0.80 0.02 -0.55 8.40 8.70 3iukB1 ALA 83 HA 0.09 -0.10 0.38 -0.75 4.34 3.95 3iukB1 ALA 83 HB3 0.27 0.02 0.13 -0.04 1.41 1.80 3iukB1 ARG 85 HA -0.11 -0.14 0.34 -0.75 4.34 3.68 3iukB1 ARG 85 HB2 -0.06 0.15 0.13 -0.04 1.90 2.08 3iukB1 ARG 85 HB3 -0.06 -0.11 0.00 -0.04 1.80 1.59 3iukB1 ARG 85 HG2 -0.10 -0.10 0.09 -0.04 1.67 1.52 3iukB1 ARG 85 HG3 -0.13 0.11 0.18 -0.04 1.67 1.80 3iukB1 ARG 85 HD2 -0.07 0.06 -0.05 -0.04 3.22 3.12 3iukB1 ARG 85 HD3 -0.06 -0.08 -0.01 -0.04 3.22 3.04 3iukB1 GLU 86 H -0.02 0.64 -0.78 -0.55 8.60 7.90 3iukB1 GLU 86 HA -0.01 0.00 0.54 -0.75 4.29 4.06 3iukB1 GLU 86 HB2 -0.01 0.10 0.09 -0.04 2.09 2.23 3iukB1 GLU 86 HB3 0.03 0.06 0.17 -0.04 1.99 2.20 3iukB1 GLU 86 HG2 -0.01 -0.06 0.01 -0.04 2.34 2.24 3iukB1 GLU 86 HG3 -0.02 -0.05 -0.01 -0.04 2.34 2.22 3iukB1 ARG 87 H 0.10 0.75 0.35 -0.55 8.46 9.11 3iukB1 ARG 87 HA 0.07 0.06 0.49 -0.75 4.34 4.20 3iukB1 ARG 87 HB2 0.39 0.05 0.15 -0.04 1.90 2.44 3iukB1 ARG 87 HB3 0.28 -0.02 -0.02 -0.04 1.80 2.00 3iukB1 ARG 87 HG2 0.19 0.01 0.12 -0.04 1.67 1.95 3iukB1 ARG 87 HG3 0.32 0.00 0.05 -0.04 1.67 2.00 3iukB1 ARG 87 HD2 0.01 0.01 -0.05 -0.04 3.22 3.15 3iukB1 ARG 87 HD3 0.08 0.01 0.02 -0.04 3.22 3.29 3iukB1 LEU 88 H 0.01 0.24 -0.12 -0.55 8.37 7.95 3iukB1 LEU 88 HA 0.06 0.05 0.31 -0.75 4.35 4.02 3iukB1 LEU 88 HB2 -0.17 0.09 0.02 -0.04 1.64 1.54 3iukB1 LEU 88 HB3 -0.14 0.01 -0.09 -0.04 1.64 1.38 3iukB1 LEU 88 HG -0.08 -0.02 -0.02 -0.04 1.64 1.48 3iukB1 LEU 88 HD13 0.01 0.00 -0.12 -0.04 0.93 0.78 3iukB1 LEU 88 HD23 -0.81 0.04 -0.04 -0.04 0.89 0.03 3iukB1 GLY 89 H -0.03 0.42 -0.33 -0.55 8.43 7.95 3iukB1 GLY 89 HA2 -0.02 -0.01 0.45 -0.51 4.01 3.92 3iukB1 GLY 89 HA3 -0.02 0.21 0.33 -0.51 4.01 4.02 3iukB1 LEU 90 H 0.01 0.48 -0.31 -0.55 8.37 8.00 3iukB1 LEU 90 HA 0.01 -0.03 0.50 -0.75 4.35 4.08 3iukB1 LEU 90 HB2 -0.01 -0.01 0.11 -0.04 1.64 1.70 3iukB1 LEU 90 HB3 0.01 0.21 0.20 -0.04 1.64 2.02 3iukB1 LEU 90 HG -0.02 -0.02 -0.22 -0.04 1.64 1.34 3iukB1 LEU 90 HD13 -0.02 -0.02 0.05 -0.04 0.93 0.90 3iukB1 LEU 90 HD23 -0.07 -0.00 -0.18 -0.04 0.89 0.60 3iukB1 GLU 91 H 0.05 0.52 -0.14 -0.55 8.60 8.48 3iukB1 GLU 91 HA 0.06 0.01 0.38 -0.75 4.29 3.98 3iukB1 GLU 91 HB2 0.11 0.13 0.18 -0.04 2.09 2.47 3iukB1 GLU 91 HB3 0.15 -0.06 -0.02 -0.04 1.99 2.02 3iukB1 GLU 91 HG2 0.06 -0.05 0.03 -0.04 2.34 2.34 3iukB1 GLU 91 HG3 0.09 0.13 0.03 -0.04 2.34 2.56 3iukB1 LEU 92 H 0.05 0.45 -0.33 -0.55 8.37 7.99 3iukB1 LEU 92 HA 0.12 0.01 0.38 -0.75 4.35 4.10 3iukB1 LEU 92 HB2 0.03 0.16 0.16 -0.04 1.64 1.95 3iukB1 LEU 92 HB3 0.06 -0.06 0.02 -0.04 1.64 1.62 3iukB1 LEU 92 HG 0.02 0.16 0.02 -0.04 1.64 1.79 3iukB1 LEU 92 HD13 -0.01 -0.02 -0.05 -0.04 0.93 0.80 3iukB1 LEU 92 HD23 0.04 -0.01 0.04 -0.04 0.89 0.92 3iukB1 GLU 93 H 0.04 0.57 -0.04 -0.55 8.60 8.62 3iukB1 GLU 93 HA 0.05 0.00 0.52 -0.75 4.29 4.10 3iukB1 GLU 93 HB2 0.03 0.11 0.19 -0.04 2.09 2.37 3iukB1 GLU 93 HB3 0.03 -0.07 0.00 -0.04 1.99 1.92 3iukB1 GLU 93 HG2 0.02 -0.06 0.05 -0.04 2.34 2.31 3iukB1 GLU 93 HG3 0.02 0.22 0.09 -0.04 2.34 2.63 3iukB1 ILE 94 H 0.06 0.68 -0.15 -0.55 8.25 8.29 3iukB1 ILE 94 HA 0.09 -0.01 0.49 -0.75 4.18 4.00 3iukB1 ILE 94 HB 0.07 0.15 0.15 -0.04 1.89 2.22 3iukB1 ILE 94 HG12 0.03 -0.09 -0.03 -0.04 1.49 1.36 3iukB1 ILE 94 HG13 0.02 0.04 0.02 -0.04 1.21 1.26 3iukB1 ILE 94 HG23 0.10 -0.03 -0.11 -0.04 0.93 0.85 3iukB1 ILE 94 HD13 -0.02 0.01 -0.11 -0.04 0.88 0.72 3iukB1 HIS 95 H 0.18 0.63 -0.05 -0.55 8.41 8.63 3iukB1 HIS 95 HA 0.05 -0.07 0.51 -0.75 4.63 4.37 3iukB1 HIS 95 HB2 0.06 0.05 0.15 -0.04 3.26 3.48 3iukB1 HIS 95 HB3 0.05 0.11 0.21 -0.04 3.20 3.52 3iukB1 HIS 95 HD2 0.03 0.01 -0.08 -0.04 6.97 6.89 3iukB1 HIS 95 HE1 0.03 -0.04 -0.13 -0.04 7.75 7.56 3iukB1 GLN 96 H 0.08 0.66 -0.12 -0.55 8.47 8.55 3iukB1 GLN 96 HA -0.12 0.01 0.42 -0.75 4.36 3.91 3iukB1 GLN 96 HB2 0.03 0.12 0.18 -0.04 2.15 2.44 3iukB1 GLN 96 HB3 0.01 -0.06 0.06 -0.04 2.02 1.98 3iukB1 GLN 96 HG2 0.03 -0.07 0.04 -0.04 2.40 2.36 3iukB1 GLN 96 HG3 0.08 -0.01 0.07 -0.04 2.39 2.49 3iukB1 GLN 96 HE21 0.04 -0.04 -0.06 -0.04 6.97 6.86 3iukB1 GLN 96 HE22 0.08 -0.02 -0.02 -0.04 7.69 7.69 3iukB1 SER 97 H 0.05 0.31 -0.42 -0.55 8.46 7.86 3iukB1 SER 97 HA 0.08 0.05 0.46 -0.75 4.49 4.32 3iukB1 SER 97 HB2 0.25 -0.07 0.12 -0.04 3.95 4.21 3iukB1 SER 97 HB3 0.12 0.15 0.17 -0.04 3.93 4.33 3iukB1 GLY 98 H -0.05 0.40 -0.32 -0.55 8.43 7.92 3iukB1 GLY 98 HA2 -0.15 0.03 0.34 -0.51 4.01 3.73 3iukB1 GLY 98 HA3 -0.21 0.20 0.52 -0.51 4.01 4.01 3iukB1 TRP 99 H 0.22 0.15 -0.38 -0.55 7.97 7.41 3iukB1 TRP 99 HA 0.04 0.13 0.33 -0.75 4.62 4.36 3iukB1 TRP 99 HB2 0.03 -0.01 0.04 -0.04 3.23 3.25 3iukB1 TRP 99 HB3 0.04 -0.00 0.00 -0.04 3.23 3.23 3iukB1 TRP 99 HD1 0.01 0.04 -0.01 -0.04 7.22 7.22 3iukB1 TRP 99 HE1 0.02 -0.00 0.03 -0.04 10.20 10.21 3iukB1 TRP 99 HE3 0.05 -0.06 -0.07 -0.04 7.59 7.47 3iukB1 TRP 99 HZ2 0.03 0.05 0.07 -0.04 7.44 7.55 3iukB1 TRP 99 HZ3 0.05 0.02 -0.34 -0.04 7.13 6.81 3iukB1 TRP 99 HH2 0.03 0.06 0.09 -0.04 7.19 7.33 3iukB1 ASP 100 H 0.16 0.19 -0.18 -0.55 8.40 8.03 3iukB1 ASP 100 HA 0.17 0.05 0.43 -0.75 4.63 4.52 3iukB1 ASP 100 HB2 0.13 0.02 -0.05 -0.04 2.71 2.77 3iukB1 ASP 100 HB3 0.14 0.00 -0.06 -0.04 2.70 2.74 3iukB1 ALA 101 H 0.04 0.23 -0.28 -0.55 8.40 7.85 3iukB1 ALA 101 HA 0.10 0.06 0.44 -0.75 4.34 4.18 3iukB1 ALA 101 HB3 -0.01 0.05 0.11 -0.04 1.41 1.51 3iukB1 ALA 102 H 0.08 0.26 -0.43 -0.55 8.40 7.76 3iukB1 ALA 102 HA 0.05 0.12 0.59 -0.75 4.34 4.35 3iukB1 ALA 102 HB3 0.10 0.01 -0.05 -0.04 1.41 1.42 3iukB1 ASP 103 H 0.20 0.36 -0.36 -0.55 8.40 8.05 3iukB1 ASP 103 HA 0.23 -0.05 0.26 -0.75 4.63 4.31 3iukB1 ASP 103 HB2 0.19 0.12 0.21 -0.04 2.71 3.20 3iukB1 ASP 103 HB3 0.22 -0.02 0.19 -0.04 2.70 3.05 3iukB1 LEU 104 H 0.18 0.22 0.16 -0.55 8.37 8.39 3iukB1 LEU 104 HA 0.17 -0.10 0.58 -0.75 4.35 4.25 3iukB1 LEU 104 HB2 0.22 0.22 -0.12 -0.04 1.64 1.92 3iukB1 LEU 104 HB3 0.15 -0.01 0.12 -0.04 1.64 1.86 3iukB1 LEU 104 HG 0.17 -0.08 0.04 -0.04 1.64 1.73 3iukB1 LEU 104 HD13 0.11 0.00 -0.02 -0.04 0.93 0.99 3iukB1 LEU 104 HD23 0.08 -0.01 -0.40 -0.04 0.89 0.52 3iukB1 ASN 105 H 0.05 0.18 0.18 -0.55 8.53 8.39 3iukB1 ASN 105 HA 0.02 0.15 0.54 -0.75 4.76 4.72 3iukB1 ASN 105 HB2 -0.01 -0.10 0.07 -0.04 2.88 2.79 3iukB1 ASN 105 HB3 0.09 0.38 -0.07 -0.04 2.79 3.15 3iukB1 ASN 105 HD21 0.03 0.22 -0.13 -0.04 7.03 7.11 3iukB1 ASN 105 HD22 0.20 0.19 -0.07 -0.04 7.74 8.02 3iukB1 ASN 106 H -0.11 0.23 0.09 -0.55 8.53 8.20 3iukB1 ASN 106 HA -0.05 0.16 0.46 -0.75 4.76 4.57 3iukB1 ASN 106 HB2 -0.09 0.03 0.11 -0.04 2.88 2.89 3iukB1 ASN 106 HB3 -0.12 -0.01 0.03 -0.04 2.79 2.64 3iukB1 ASN 106 HD21 -1.25 0.12 -0.05 -0.04 7.03 5.82 3iukB1 ASN 106 HD22 -0.58 -0.02 -0.02 -0.04 7.74 7.08 3iukB1 ILE 107 H -0.22 -0.12 -0.47 -0.55 8.25 6.89 3iukB1 ILE 107 HA -0.08 0.27 1.02 -0.75 4.18 4.64 3iukB1 ILE 107 HB -0.18 0.01 -0.37 -0.04 1.89 1.30 3iukB1 ILE 107 HG12 -0.44 0.03 -0.24 -0.04 1.49 0.80 3iukB1 ILE 107 HG13 -0.03 0.04 0.00 -0.04 1.21 1.18 3iukB1 ILE 107 HG23 -0.95 -0.00 -0.12 -0.04 0.93 -0.19 3iukB1 ILE 107 HD13 0.01 0.00 -0.10 -0.04 0.88 0.76 3iukB1 ALA 108 H -0.42 0.02 -0.17 -0.55 8.40 7.29 3iukB1 ALA 108 HA -0.14 0.21 0.76 -0.75 4.34 4.41 3iukB1 ALA 108 HB3 -0.37 0.04 -0.01 -0.04 1.41 1.02 3iukB1 SER 109 H -0.07 0.17 -0.01 -0.55 8.46 8.00 3iukB1 SER 109 HA 0.02 0.30 0.57 -0.75 4.49 4.63 3iukB1 SER 109 HB2 0.04 0.26 0.01 -0.04 3.95 4.22 3iukB1 SER 109 HB3 0.03 0.03 -0.11 -0.04 3.93 3.84 3iukB1 PRO 110 HA -0.22 0.04 0.26 -0.51 4.44 4.00 3iukB1 PRO 110 HB2 -1.91 0.05 0.11 -0.04 2.28 0.48 3iukB1 PRO 110 HB3 -1.13 0.04 0.10 -0.04 2.02 0.98 3iukB1 PRO 110 HG2 -0.27 0.18 0.12 -0.04 2.03 2.00 3iukB1 PRO 110 HG3 -0.00 0.04 0.06 -0.04 2.03 2.08 3iukB1 PRO 110 HD2 -0.16 0.31 0.18 -0.04 3.68 3.97 3iukB1 PRO 110 HD3 -0.01 0.14 0.15 -0.04 3.65 3.89 3iukB1 ALA 111 H -0.23 0.13 -0.24 -0.55 8.40 7.52 3iukB1 ALA 111 HA 0.10 0.08 0.31 -0.75 4.34 4.08 3iukB1 ALA 111 HB3 0.17 0.02 0.06 -0.04 1.41 1.61 3iukB1 GLN 112 H 0.01 0.11 -0.18 -0.55 8.47 7.86 3iukB1 GLN 112 HA 0.15 0.11 0.49 -0.75 4.36 4.36 3iukB1 GLN 112 HB2 -0.02 -0.07 -0.02 -0.04 2.15 2.00 3iukB1 GLN 112 HB3 -0.01 0.09 -0.06 -0.04 2.02 2.01 3iukB1 GLN 112 HG2 0.01 0.14 -0.12 -0.04 2.40 2.39 3iukB1 GLN 112 HG3 0.10 -0.01 -0.11 -0.04 2.39 2.32 3iukB1 GLN 112 HE21 -0.01 0.45 0.07 -0.04 6.97 7.44 3iukB1 GLN 112 HE22 0.00 0.04 -0.15 -0.04 7.69 7.55 3iukB1 ASP 113 H -0.01 0.42 -0.11 -0.55 8.40 8.15 3iukB1 ASP 113 HA 0.02 0.06 0.31 -0.75 4.63 4.27 3iukB1 ASP 113 HB2 0.03 0.00 0.00 -0.04 2.71 2.71 3iukB1 ASP 113 HB3 0.10 0.01 -0.08 -0.04 2.70 2.70 3iukB1 ILE 114 H 0.02 0.56 -0.19 -0.55 8.25 8.09 3iukB1 ILE 114 HA 0.27 0.02 0.29 -0.75 4.18 4.00 3iukB1 ILE 114 HB 0.04 0.10 0.10 -0.04 1.89 2.10 3iukB1 ILE 114 HG12 -0.36 -0.05 0.01 -0.04 1.49 1.06 3iukB1 ILE 114 HG13 -0.37 0.08 0.08 -0.04 1.21 0.96 3iukB1 ILE 114 HG23 -0.13 -0.01 -0.08 -0.04 0.93 0.67 3iukB1 ILE 114 HD13 -0.68 -0.03 -0.16 -0.04 0.88 -0.02 3iukB1 ARG 115 H 0.17 0.26 -0.29 -0.55 8.46 8.05 3iukB1 ARG 115 HA 0.43 0.09 0.59 -0.75 4.34 4.69 3iukB1 ARG 115 HB2 -0.30 -0.02 0.09 -0.04 1.90 1.62 3iukB1 ARG 115 HB3 -0.44 0.10 0.13 -0.04 1.80 1.54 3iukB1 ARG 115 HG2 -1.06 -0.00 -0.07 -0.04 1.67 0.50 3iukB1 ARG 115 HG3 -1.14 -0.04 0.02 -0.04 1.67 0.47 3iukB1 ARG 115 HD2 -1.75 -0.05 -0.03 -0.04 3.22 1.35 3iukB1 ARG 115 HD3 -2.30 -0.03 -0.00 -0.04 3.22 0.84 3iukB1 ALA 116 H -0.02 0.59 0.00 -0.55 8.40 8.42 3iukB1 ALA 116 HA -0.16 0.00 0.31 -0.75 4.34 3.74 3iukB1 ALA 116 HB3 -0.06 0.01 0.07 -0.04 1.41 1.38 3iukB1 ILE 117 H 0.07 0.35 -0.44 -0.55 8.25 7.68 3iukB1 ILE 117 HA -0.06 0.02 0.22 -0.75 4.18 3.60 3iukB1 ILE 117 HB 0.00 0.03 0.06 -0.04 1.89 1.94 3iukB1 ILE 117 HG12 -0.26 0.00 -0.02 -0.04 1.49 1.17 3iukB1 ILE 117 HG13 -0.22 -0.00 0.00 -0.04 1.21 0.95 3iukB1 ILE 117 HG23 -0.24 0.05 -0.09 -0.04 0.93 0.61 3iukB1 ILE 117 HD13 -0.08 -0.02 0.03 -0.04 0.88 0.77 3iukB1 PHE 118 H 0.23 0.40 -0.30 -0.55 8.34 8.11 3iukB1 PHE 118 HA 0.02 0.04 0.40 -0.75 4.62 4.31 3iukB1 PHE 118 HB2 0.20 0.14 0.07 -0.04 3.15 3.52 3iukB1 PHE 118 HB3 0.18 -0.04 0.00 -0.04 3.06 3.16 3iukB1 PHE 118 HD2 0.16 0.11 0.11 -0.04 7.28 7.62 3iukB1 PHE 118 HE2 0.37 0.07 0.05 -0.04 7.38 7.82 3iukB1 PHE 118 HZ 0.33 -0.02 -0.34 -0.04 7.32 7.25 3iukB1 ASP 119 H 0.04 0.51 -0.29 -0.55 8.40 8.10 3iukB1 ASP 119 HA 0.05 0.00 0.21 -0.75 4.63 4.14 3iukB1 ASP 119 HB2 -0.06 0.10 0.07 -0.04 2.71 2.78 3iukB1 ASP 119 HB3 -0.05 -0.05 0.04 -0.04 2.70 2.60 3iukB1 LEU 120 H -0.06 0.29 -0.38 -0.55 8.37 7.66 3iukB1 LEU 120 HA -0.09 0.09 0.38 -0.75 4.35 3.97 3iukB1 LEU 120 HB2 -0.11 0.10 0.06 -0.04 1.64 1.65 3iukB1 LEU 120 HB3 -0.11 -0.01 0.06 -0.04 1.64 1.54 3iukB1 LEU 120 HG -0.08 -0.03 -0.05 -0.04 1.64 1.43 3iukB1 LEU 120 HD13 -0.08 -0.00 -0.02 -0.04 0.93 0.79 3iukB1 LEU 120 HD23 -0.10 0.00 -0.07 -0.04 0.89 0.68 3iukB1 PRO 122 HA -0.21 0.01 0.14 -0.51 4.44 3.87 3iukB1 PRO 122 HB2 -0.61 -0.26 0.04 -0.04 2.28 1.41 3iukB1 PRO 122 HB3 -0.27 0.08 0.17 -0.04 2.02 1.95 3iukB1 PRO 122 HG2 -1.07 -0.15 0.03 -0.04 2.03 0.81 3iukB1 PRO 122 HG3 -0.52 -0.00 0.04 -0.04 2.03 1.51 3iukB1 PRO 122 HD2 -0.28 -0.04 -0.23 -0.04 3.68 3.09 3iukB1 PRO 122 HD3 -0.24 0.17 -0.44 -0.04 3.65 3.10 3iukB1 THR 123 H -0.07 0.12 0.11 -0.55 8.28 7.89 3iukB1 THR 123 HA -0.67 0.15 0.80 -0.75 4.39 3.92 3iukB1 THR 123 HB 0.15 0.07 0.20 -0.04 4.32 4.70 3iukB1 THR 123 HG23 -0.60 0.02 -0.24 -0.04 1.22 0.37 3iukB1 ASP 124 H 0.56 0.08 0.05 -0.55 8.40 8.55 3iukB1 ASP 124 HA 0.15 0.22 0.53 -0.75 4.63 4.77 3iukB1 ASP 124 HB2 0.10 -0.02 0.01 -0.04 2.71 2.77 3iukB1 ASP 124 HB3 0.05 0.02 0.11 -0.04 2.70 2.84 3iukB1 THR 125 H -0.16 0.09 0.05 -0.55 8.28 7.71 3iukB1 THR 125 HA -0.04 0.27 0.86 -0.75 4.39 4.73 3iukB1 THR 125 HB -0.18 -0.05 0.15 -0.04 4.32 4.20 3iukB1 THR 125 HG23 -0.27 0.05 -0.15 -0.04 1.22 0.80 3iukB1 VAL 126 H -0.00 0.22 0.14 -0.55 8.24 8.05 3iukB1 VAL 126 HA 0.14 0.13 0.50 -0.75 4.13 4.15 3iukB1 VAL 126 HB -0.01 -0.01 0.15 -0.04 2.12 2.22 3iukB1 VAL 126 HG13 0.02 0.00 -0.07 -0.04 0.97 0.89 3iukB1 VAL 126 HG23 0.01 0.02 0.09 -0.04 0.95 1.04 3iukB1 GLU 127 H -0.09 0.10 -0.13 -0.55 8.60 7.94 3iukB1 GLU 127 HA -0.12 0.07 0.30 -0.75 4.29 3.79 3iukB1 GLU 127 HB2 -0.12 0.00 0.08 -0.04 2.09 2.02 3iukB1 GLU 127 HB3 -0.20 0.02 0.01 -0.04 1.99 1.78 3iukB1 GLU 127 HG2 -0.78 0.02 -0.12 -0.04 2.34 1.42 3iukB1 GLU 127 HG3 -0.18 -0.00 0.02 -0.04 2.34 2.14 3iukB1 HIS 128 H -0.19 -0.00 -0.27 -0.55 8.41 7.40 3iukB1 HIS 128 HA -0.20 0.09 0.42 -0.75 4.63 4.18 3iukB1 HIS 128 HB2 -0.21 -0.00 0.05 -0.04 3.26 3.06 3iukB1 HIS 128 HB3 -0.36 0.51 -0.10 -0.04 3.20 3.21 3iukB1 HIS 128 HD2 -0.10 -0.02 -0.08 -0.04 6.97 6.73 3iukB1 HIS 128 HE1 -0.04 0.09 -0.00 -0.04 7.75 7.75 3iukB1 TRP 129 H 0.20 0.35 -0.19 -0.55 7.97 7.79 3iukB1 TRP 129 HA 0.07 0.14 0.65 -0.75 4.62 4.72 3iukB1 TRP 129 HB2 0.01 0.00 0.13 -0.04 3.23 3.32 3iukB1 TRP 129 HB3 0.02 -0.03 0.01 -0.04 3.23 3.19 3iukB1 TRP 129 HD1 0.01 -0.00 -0.19 -0.04 7.22 7.00 3iukB1 TRP 129 HE1 0.03 0.41 0.03 -0.04 10.20 10.62 3iukB1 TRP 129 HE3 0.04 -0.09 0.06 -0.04 7.59 7.57 3iukB1 TRP 129 HZ2 0.01 0.13 0.11 -0.04 7.44 7.66 3iukB1 TRP 129 HZ3 -0.00 0.07 -0.01 -0.04 7.13 7.14 3iukB1 TRP 129 HH2 -0.02 0.06 -0.02 -0.04 7.19 7.17 3iukB1 GLU 130 H 0.11 0.50 -0.02 -0.55 8.60 8.63 3iukB1 GLU 130 HA 0.13 -0.00 0.56 -0.75 4.29 4.22 3iukB1 GLU 130 HB2 -0.05 0.11 0.18 -0.04 2.09 2.29 3iukB1 GLU 130 HB3 0.06 -0.03 0.01 -0.04 1.99 1.99 3iukB1 GLU 130 HG2 0.06 -0.03 0.02 -0.04 2.34 2.34 3iukB1 GLU 130 HG3 0.06 0.11 -0.01 -0.04 2.34 2.46 3iukB1 HIS 131 H -0.04 0.62 -0.13 -0.55 8.41 8.32 3iukB1 HIS 131 HA 0.02 -0.06 0.32 -0.75 4.63 4.16 3iukB1 HIS 131 HB2 -0.03 0.22 0.16 -0.04 3.26 3.57 3iukB1 HIS 131 HB3 -0.06 0.07 -0.11 -0.04 3.20 3.05 3iukB1 HIS 131 HD2 0.01 -0.05 -0.12 -0.04 6.97 6.77 3iukB1 HIS 131 HE1 0.01 -0.02 -0.07 -0.04 7.75 7.63 3iukB1 ILE 132 H 0.09 0.51 -0.05 -0.55 8.25 8.25 3iukB1 ILE 132 HA 0.20 0.09 0.58 -0.75 4.18 4.29 3iukB1 ILE 132 HB 0.13 -0.02 0.20 -0.04 1.89 2.16 3iukB1 ILE 132 HG12 -0.01 0.03 0.08 -0.04 1.49 1.55 3iukB1 ILE 132 HG13 -0.15 0.08 0.14 -0.04 1.21 1.24 3iukB1 ILE 132 HG23 0.31 -0.01 -0.05 -0.04 0.93 1.15 3iukB1 ILE 132 HD13 -0.85 0.01 0.01 -0.04 0.88 0.00 3iukB1 ALA 133 H 0.24 0.63 -0.06 -0.55 8.40 8.66 3iukB1 ALA 133 HA 0.20 0.01 0.46 -0.75 4.34 4.26 3iukB1 ALA 133 HB3 0.15 0.02 -0.05 -0.04 1.41 1.49 3iukB1 GLY 134 H 0.15 0.68 -0.14 -0.55 8.43 8.58 3iukB1 GLY 134 HA2 0.10 -0.04 0.43 -0.51 4.01 3.99 3iukB1 GLY 134 HA3 0.10 0.02 0.30 -0.51 4.01 3.93 3iukB1 ARG 135 H 0.14 0.64 -0.10 -0.55 8.46 8.58 3iukB1 ARG 135 HA 0.06 0.29 0.61 -0.75 4.34 4.55 3iukB1 ARG 135 HB2 -0.15 0.07 0.21 -0.04 1.90 1.99 3iukB1 ARG 135 HB3 0.00 0.05 0.17 -0.04 1.80 1.98 3iukB1 ARG 135 HG2 -0.01 -0.07 -0.23 -0.04 1.67 1.31 3iukB1 ARG 135 HG3 -0.50 -0.00 -0.13 -0.04 1.67 1.00 3iukB1 ARG 135 HD2 -1.28 0.00 -0.09 -0.04 3.22 1.81 3iukB1 ARG 135 HD3 -0.87 -0.05 -0.11 -0.04 3.22 2.15 3iukB1 ALA 136 H 0.41 0.71 -0.04 -0.55 8.40 8.94 3iukB1 ALA 136 HA 0.40 -0.01 0.47 -0.75 4.34 4.45 3iukB1 ALA 136 HB3 0.14 0.03 -0.08 -0.04 1.41 1.46 3iukB1 ALA 137 H 0.16 0.40 -0.38 -0.55 8.40 8.03 3iukB1 ALA 137 HA 0.06 0.01 0.32 -0.75 4.34 3.97 3iukB1 ALA 137 HB3 0.07 -0.00 0.14 -0.04 1.41 1.58 3iukB1 ASN 138 H 0.18 0.39 -0.38 -0.55 8.53 8.18 3iukB1 ASN 138 HA 0.11 -0.03 0.84 -0.75 4.76 4.93 3iukB1 ASN 138 HB2 0.21 0.31 0.27 -0.04 2.88 3.63 3iukB1 ASN 138 HB3 0.31 -0.19 0.17 -0.04 2.79 3.04 3iukB1 ASN 138 HD21 0.06 -0.17 -0.08 -0.04 7.03 6.80 3iukB1 ASN 138 HD22 0.06 0.52 -0.05 -0.04 7.74 8.23 3iukB1 VAL 139 H 0.19 0.50 -0.20 -0.55 8.24 8.17 3iukB1 VAL 139 HA -0.15 -0.01 0.53 -0.75 4.13 3.74 3iukB1 VAL 139 HB -0.04 0.22 0.20 -0.04 2.12 2.46 3iukB1 VAL 139 HG13 -0.17 -0.04 -0.05 -0.04 0.97 0.66 3iukB1 VAL 139 HG23 0.37 0.04 0.07 -0.04 0.95 1.39 3iukB1 PRO 140 HA -0.10 0.00 0.39 -0.51 4.44 4.22 3iukB1 PRO 140 HB2 -0.02 0.03 0.04 -0.04 2.28 2.29 3iukB1 PRO 140 HB3 -0.04 -0.02 0.07 -0.04 2.02 1.99 3iukB1 PRO 140 HG2 -0.01 0.05 0.04 -0.04 2.03 2.06 3iukB1 PRO 140 HG3 -0.05 0.16 -0.03 -0.04 2.03 2.07 3iukB1 PRO 140 HD2 0.02 0.31 -0.27 -0.04 3.68 3.70 3iukB1 PRO 140 HD3 -0.03 0.27 -0.00 -0.04 3.65 3.85 3iukB1 GLY 141 H 0.00 0.29 -0.27 -0.55 8.43 7.90 3iukB1 GLY 141 HA2 -0.01 -0.02 0.45 -0.51 4.01 3.92 3iukB1 GLY 141 HA3 0.03 0.09 0.35 -0.51 4.01 3.97 3iukB1 ALA 142 H -0.08 0.50 -0.13 -0.55 8.40 8.14 3iukB1 ALA 142 HA 0.08 -0.01 0.44 -0.75 4.34 4.10 3iukB1 ALA 142 HB3 -0.45 0.03 0.14 -0.04 1.41 1.09 3iukB1 ILE 143 H -0.19 0.73 0.02 -0.55 8.25 8.26 3iukB1 ILE 143 HA -0.15 0.00 0.46 -0.75 4.18 3.75 3iukB1 ILE 143 HB -0.19 0.08 0.10 -0.04 1.89 1.84 3iukB1 ILE 143 HG12 -0.40 0.09 0.03 -0.04 1.49 1.17 3iukB1 ILE 143 HG13 -0.59 -0.02 -0.13 -0.04 1.21 0.43 3iukB1 ILE 143 HG23 -0.13 0.02 -0.12 -0.04 0.93 0.65 3iukB1 ILE 143 HD13 -0.47 -0.01 -0.03 -0.04 0.88 0.33 3iukB1 GLU 144 H -0.08 0.74 -0.08 -0.55 8.60 8.64 3iukB1 GLU 144 HA -0.11 0.01 0.45 -0.75 4.29 3.88 3iukB1 GLU 144 HB2 -0.06 0.07 0.14 -0.04 2.09 2.21 3iukB1 GLU 144 HB3 -0.03 0.09 0.20 -0.04 1.99 2.20 3iukB1 GLU 144 HG2 -0.04 -0.01 0.02 -0.04 2.34 2.27 3iukB1 GLU 144 HG3 -0.04 -0.04 -0.10 -0.04 2.34 2.11 3iukB1 GLY 145 H 0.00 0.57 -0.13 -0.55 8.43 8.32 3iukB1 GLY 145 HA2 0.01 -0.05 0.37 -0.51 4.01 3.83 3iukB1 GLY 145 HA3 0.08 -0.04 0.30 -0.51 4.01 3.84 3iukB1 TYR 146 H 0.07 0.46 -0.22 -0.55 8.29 8.05 3iukB1 TYR 146 HA -0.00 0.14 0.53 -0.75 4.56 4.48 3iukB1 TYR 146 HB2 -0.32 -0.01 0.13 -0.04 3.06 2.82 3iukB1 TYR 146 HB3 -0.21 0.09 0.21 -0.04 2.98 3.03 3iukB1 TYR 146 HD2 -0.07 0.03 0.07 -0.04 7.15 7.14 3iukB1 TYR 146 HE2 0.02 0.09 0.05 -0.04 6.85 6.98 3iukB1 ILE 147 H -0.17 0.67 -0.05 -0.55 8.25 8.15 3iukB1 ILE 147 HA -0.64 -0.00 0.47 -0.75 4.18 3.25 3iukB1 ILE 147 HB -0.33 0.11 0.21 -0.04 1.89 1.84 3iukB1 ILE 147 HG12 -0.52 -0.05 0.05 -0.04 1.49 0.93 3iukB1 ILE 147 HG13 -0.25 0.13 0.08 -0.04 1.21 1.12 3iukB1 ILE 147 HG23 -1.06 -0.02 -0.08 -0.04 0.93 -0.28 3iukB1 ILE 147 HD13 -0.17 -0.03 -0.08 -0.04 0.88 0.55 3iukB1 ALA 148 H -0.15 0.59 -0.08 -0.55 8.40 8.21 3iukB1 ALA 148 HA -0.13 -0.01 0.45 -0.75 4.34 3.89 3iukB1 ALA 148 HB3 -0.05 0.00 0.15 -0.04 1.41 1.48 3iukB1 SER 149 H -0.05 0.48 -0.19 -0.55 8.46 8.15 3iukB1 SER 149 HA -0.01 -0.09 0.56 -0.75 4.49 4.19 3iukB1 SER 149 HB2 0.08 0.15 0.31 -0.04 3.95 4.46 3iukB1 SER 149 HB3 0.07 -0.04 0.21 -0.04 3.93 4.12 3iukB1 LEU 150 H -0.21 0.52 0.07 -0.55 8.37 8.21 3iukB1 LEU 150 HA -0.04 0.14 0.38 -0.75 4.35 4.08 3iukB1 LEU 150 HB2 -0.14 -0.00 0.19 -0.04 1.64 1.64 3iukB1 LEU 150 HB3 0.09 -0.07 0.08 -0.04 1.64 1.69 3iukB1 LEU 150 HG -0.73 0.18 0.11 -0.04 1.64 1.17 3iukB1 LEU 150 HD13 -0.45 -0.06 -0.02 -0.04 0.93 0.36 3iukB1 LEU 150 HD23 -0.03 0.04 -0.01 -0.04 0.89 0.85 3iukB1 ARG 151 H -0.12 0.77 -0.10 -0.55 8.46 8.47 3iukB1 ARG 151 HA 0.14 0.02 0.48 -0.75 4.34 4.22 3iukB1 ARG 151 HB2 -0.11 0.04 0.09 -0.04 1.90 1.88 3iukB1 ARG 151 HB3 -0.07 0.06 0.16 -0.04 1.80 1.91 3iukB1 ARG 151 HG2 0.02 -0.02 -0.07 -0.04 1.67 1.55 3iukB1 ARG 151 HG3 0.13 -0.01 0.03 -0.04 1.67 1.78 3iukB1 ARG 151 HD2 -0.06 -0.00 -0.01 -0.04 3.22 3.11 3iukB1 ARG 151 HD3 0.01 -0.04 -0.02 -0.04 3.22 3.13 3iukB1 ALA 152 H -0.04 0.62 -0.01 -0.55 8.40 8.42 3iukB1 ALA 152 HA -0.03 -0.03 0.49 -0.75 4.34 4.01 3iukB1 ALA 152 HB3 -0.03 -0.01 0.15 -0.04 1.41 1.48 3iukB1 ALA 153 H -0.05 0.66 -0.16 -0.55 8.40 8.30 3iukB1 ALA 153 HA -0.16 -0.02 0.44 -0.75 4.34 3.85 3iukB1 ALA 153 HB3 -0.15 0.01 -0.01 -0.04 1.41 1.22 3iukB1 LYS 154 H -0.03 0.70 -0.04 -0.55 8.42 8.49 3iukB1 LYS 154 HA -0.05 -0.01 0.40 -0.75 4.32 3.90 3iukB1 LYS 154 HB2 0.01 -0.01 0.10 -0.04 1.87 1.92 3iukB1 LYS 154 HB3 0.03 0.08 0.22 -0.04 1.79 2.08 3iukB1 LYS 154 HG2 -0.01 -0.03 -0.28 -0.04 1.46 1.10 3iukB1 LYS 154 HG3 -0.02 -0.03 -0.03 -0.04 1.46 1.35 3iukB1 LYS 154 HD2 -0.06 0.02 -0.09 -0.04 1.69 1.52 3iukB1 LYS 154 HD3 0.03 -0.07 -0.07 -0.04 1.68 1.52 3iukB1 LYS 154 HE2 -0.02 -0.05 -0.03 -0.04 2.99 2.85 3iukB1 LYS 154 HE3 -0.06 0.30 0.02 -0.04 2.99 3.21 3iukB1 ASP 155 H -0.03 0.55 -0.19 -0.55 8.40 8.18 3iukB1 ASP 155 HA -0.02 -0.01 0.45 -0.75 4.63 4.29 3iukB1 ASP 155 HB2 -0.03 0.17 0.16 -0.04 2.71 2.97 3iukB1 ASP 155 HB3 -0.02 -0.10 0.05 -0.04 2.70 2.58 3iukB1 ASP 156 H -0.09 0.41 -0.38 -0.55 8.40 7.80 3iukB1 ASP 156 HA -0.06 0.06 0.77 -0.75 4.63 4.65 3iukB1 ASP 156 HB2 -0.09 -0.01 0.11 -0.04 2.71 2.68 3iukB1 ASP 156 HB3 -0.17 0.08 0.16 -0.04 2.70 2.73 3iukB1 ARG 157 H -0.07 0.45 -0.45 -0.55 8.46 7.84 3iukB1 ARG 157 HA -0.04 0.08 0.29 -0.75 4.34 3.91 3iukB1 ARG 157 HB2 -0.02 0.09 -0.07 -0.04 1.90 1.86 3iukB1 ARG 157 HB3 0.02 -0.08 0.24 -0.04 1.80 1.93 3iukB1 ARG 157 HG2 -0.00 -0.00 0.05 -0.04 1.67 1.67 3iukB1 ARG 157 HG3 -0.02 0.08 -0.10 -0.04 1.67 1.59 3iukB1 ARG 157 HD2 0.01 -0.05 0.02 -0.04 3.22 3.16 3iukB1 ARG 157 HD3 0.00 -0.05 0.01 -0.04 3.22 3.14 3iukB1 LYS 158 H -0.21 0.61 -0.20 -0.55 8.42 8.07 3iukB1 LYS 158 HA -0.52 0.07 0.81 -0.75 4.32 3.92 3iukB1 LYS 158 HB2 -0.66 0.01 0.04 -0.04 1.87 1.22 3iukB1 LYS 158 HB3 -2.02 -0.10 -0.06 -0.04 1.79 -0.43 3iukB1 LYS 158 HG2 -1.03 -0.05 -0.07 -0.04 1.46 0.27 3iukB1 LYS 158 HG3 -0.44 0.23 -0.35 -0.04 1.46 0.86 3iukB1 LYS 158 HD2 -0.49 -0.02 -0.02 -0.04 1.69 1.12 3iukB1 LYS 158 HD3 -1.19 -0.14 -0.22 -0.04 1.68 0.10 3iukB1 LYS 158 HE2 -0.22 0.08 0.10 -0.04 2.99 2.90 3iukB1 LYS 158 HE3 -0.21 -0.06 0.07 -0.04 2.99 2.74 3iukB1 VAL 159 H 0.19 0.28 0.08 -0.55 8.24 8.24 3iukB1 VAL 159 HA 0.07 0.08 0.78 -0.75 4.13 4.31 3iukB1 VAL 159 HB 0.09 0.03 0.03 -0.04 2.12 2.23 3iukB1 VAL 159 HG13 0.03 0.06 -0.10 -0.04 0.97 0.93 3iukB1 VAL 159 HG23 -0.01 0.01 -0.31 -0.04 0.95 0.60 3iukB1 ALA 160 H 0.17 0.15 0.13 -0.55 8.40 8.30 3iukB1 ALA 160 HA 0.23 0.03 0.51 -0.75 4.34 4.35 3iukB1 ALA 160 HB3 0.14 0.03 0.15 -0.04 1.41 1.69 3iukB1 ALA 161 H 0.10 0.10 0.22 -0.55 8.40 8.27 3iukB1 ALA 161 HA 0.07 0.31 0.51 -0.75 4.34 4.47 3iukB1 ALA 161 HB3 0.05 -0.01 0.10 -0.04 1.41 1.50 3iukB1 ALA 162 H 0.04 0.81 0.20 -0.55 8.40 8.89 3iukB1 ALA 162 HA 0.02 0.07 0.33 -0.75 4.34 4.00 3iukB1 ALA 162 HB3 0.01 0.03 -0.01 -0.04 1.41 1.40 3iukB1 ARG 163 H 0.02 0.18 -0.18 -0.55 8.46 7.92 3iukB1 ARG 163 HA 0.00 0.05 0.38 -0.75 4.34 4.01 3iukB1 ARG 163 HB2 0.00 0.03 0.08 -0.04 1.90 1.97 3iukB1 ARG 163 HB3 -0.01 0.01 0.02 -0.04 1.80 1.78 3iukB1 ARG 163 HG2 -0.03 -0.00 -0.26 -0.04 1.67 1.34 3iukB1 ARG 163 HG3 -0.01 -0.01 -0.00 -0.04 1.67 1.61 3iukB1 ARG 163 HD2 -0.10 0.04 -0.05 -0.04 3.22 3.06 3iukB1 ARG 163 HD3 -0.14 -0.01 -0.04 -0.04 3.22 2.99 3iukB1 GLN 164 H 0.02 0.27 -0.31 -0.55 8.47 7.91 3iukB1 GLN 164 HA -0.01 -0.01 0.33 -0.75 4.36 3.92 3iukB1 GLN 164 HB2 0.05 0.21 0.06 -0.04 2.15 2.43 3iukB1 GLN 164 HB3 0.04 -0.02 -0.08 -0.04 2.02 1.91 3iukB1 GLN 164 HG2 0.03 -0.07 0.03 -0.04 2.40 2.34 3iukB1 GLN 164 HG3 0.06 0.16 0.15 -0.04 2.39 2.71 3iukB1 GLN 164 HE21 -0.08 0.24 0.09 -0.04 6.97 7.19 3iukB1 GLN 164 HE22 -0.03 -0.02 -0.08 -0.04 7.69 7.51 3iukB1 ILE 165 H 0.03 0.49 -0.21 -0.55 8.25 8.01 3iukB1 ILE 165 HA 0.03 -0.01 0.38 -0.75 4.18 3.83 3iukB1 ILE 165 HB 0.01 0.13 0.10 -0.04 1.89 2.08 3iukB1 ILE 165 HG12 0.04 -0.06 -0.04 -0.04 1.49 1.38 3iukB1 ILE 165 HG13 0.05 0.05 -0.12 -0.04 1.21 1.15 3iukB1 ILE 165 HG23 -0.02 -0.02 -0.12 -0.04 0.93 0.73 3iukB1 ILE 165 HD13 0.01 -0.00 -0.19 -0.04 0.88 0.66 3iukB1 ARG 166 H 0.00 0.65 -0.14 -0.55 8.46 8.42 3iukB1 ARG 166 HA -0.00 0.01 0.41 -0.75 4.34 4.00 3iukB1 ARG 166 HB2 0.00 0.13 0.11 -0.04 1.90 2.10 3iukB1 ARG 166 HB3 -0.00 -0.07 -0.02 -0.04 1.80 1.67 3iukB1 ARG 166 HG2 -0.00 -0.03 0.01 -0.04 1.67 1.60 3iukB1 ARG 166 HG3 -0.00 0.17 0.02 -0.04 1.67 1.82 3iukB1 ARG 166 HD2 0.00 -0.03 -0.05 -0.04 3.22 3.11 3iukB1 ARG 166 HD3 0.00 -0.04 -0.03 -0.04 3.22 3.12 3iukB1 ILE 167 H -0.00 0.44 -0.26 -0.55 8.25 7.88 3iukB1 ILE 167 HA -0.01 0.01 0.45 -0.75 4.18 3.88 3iukB1 ILE 167 HB -0.02 0.08 0.13 -0.04 1.89 2.04 3iukB1 ILE 167 HG12 -0.01 0.16 0.07 -0.04 1.49 1.66 3iukB1 ILE 167 HG13 -0.04 -0.06 -0.02 -0.04 1.21 1.04 3iukB1 ILE 167 HG23 -0.02 -0.02 -0.11 -0.04 0.93 0.74 3iukB1 ILE 167 HD13 -0.00 -0.01 -0.00 -0.04 0.88 0.82 3iukB1 VAL 168 H 0.00 0.54 -0.20 -0.55 8.24 8.03 3iukB1 VAL 168 HA -0.03 -0.02 0.38 -0.75 4.13 3.70 3iukB1 VAL 168 HB 0.05 0.13 0.10 -0.04 2.12 2.35 3iukB1 VAL 168 HG13 0.10 -0.02 -0.06 -0.04 0.97 0.94 3iukB1 VAL 168 HG23 0.03 -0.00 -0.06 -0.04 0.95 0.88 3iukB1 ILE 169 H 0.01 0.73 -0.05 -0.55 8.25 8.39 3iukB1 ILE 169 HA 0.01 -0.00 0.57 -0.75 4.18 4.01 3iukB1 ILE 169 HB -0.00 0.10 0.13 -0.04 1.89 2.08 3iukB1 ILE 169 HG12 0.01 -0.02 0.08 -0.04 1.49 1.53 3iukB1 ILE 169 HG13 0.01 0.14 0.06 -0.04 1.21 1.38 3iukB1 ILE 169 HG23 0.00 -0.02 -0.10 -0.04 0.93 0.76 3iukB1 ILE 169 HD13 -0.01 -0.03 -0.18 -0.04 0.88 0.61 3iukB1 GLU 170 H -0.02 0.56 -0.22 -0.55 8.60 8.37 3iukB1 GLU 170 HA -0.03 -0.02 0.42 -0.75 4.29 3.91 3iukB1 GLU 170 HB2 -0.01 0.04 0.14 -0.04 2.09 2.22 3iukB1 GLU 170 HB3 -0.03 0.15 0.19 -0.04 1.99 2.26 3iukB1 GLU 170 HG2 -0.02 -0.05 0.05 -0.04 2.34 2.28 3iukB1 GLU 170 HG3 -0.01 -0.03 0.01 -0.04 2.34 2.27 3iukB1 GLN 171 H -0.10 0.56 -0.04 -0.55 8.47 8.36 3iukB1 GLN 171 HA -0.18 0.01 0.21 -0.75 4.36 3.65 3iukB1 GLN 171 HB2 -0.19 0.02 0.15 -0.04 2.15 2.09 3iukB1 GLN 171 HB3 -0.37 -0.03 0.02 -0.04 2.02 1.59 3iukB1 GLN 171 HG2 -0.05 -0.04 0.03 -0.04 2.40 2.30 3iukB1 GLN 171 HG3 -0.05 0.12 0.05 -0.04 2.39 2.47 3iukB1 GLN 171 HE21 0.06 0.44 0.14 -0.04 6.97 7.56 3iukB1 GLN 171 HE22 0.08 -0.08 0.02 -0.04 7.69 7.68 3iukB1 THR 172 H -0.21 0.63 -0.14 -0.55 8.28 8.01 3iukB1 THR 172 HA -0.84 -0.00 0.32 -0.75 4.39 3.12 3iukB1 THR 172 HB 0.21 -0.04 0.08 -0.04 4.32 4.53 3iukB1 THR 172 HG23 0.04 -0.01 0.03 -0.04 1.22 1.24 3iukB1 GLY 173 H -0.08 0.50 -0.23 -0.55 8.43 8.08 3iukB1 GLY 173 HA2 0.02 0.00 0.48 -0.51 4.01 4.01 3iukB1 GLY 173 HA3 -0.01 0.08 0.31 -0.51 4.01 3.88 3iukB1 ARG 174 H -0.10 0.49 -0.24 -0.55 8.46 8.05 3iukB1 ARG 174 HA 0.02 -0.01 0.53 -0.75 4.34 4.13 3iukB1 ARG 174 HB2 -0.01 0.15 0.13 -0.04 1.90 2.13 3iukB1 ARG 174 HB3 0.04 -0.07 0.06 -0.04 1.80 1.78 3iukB1 ARG 174 HG2 -0.05 0.35 0.11 -0.04 1.67 2.04 3iukB1 ARG 174 HG3 -0.02 -0.04 0.02 -0.04 1.67 1.58 3iukB1 ARG 174 HD2 0.01 -0.03 0.00 -0.04 3.22 3.16 3iukB1 ARG 174 HD3 -0.00 -0.05 -0.04 -0.04 3.22 3.09 3iukB1 TYR 175 H -0.11 0.42 -0.02 -0.55 8.29 8.03 3iukB1 TYR 175 HA -0.03 -0.14 0.44 -0.75 4.56 4.08 3iukB1 TYR 175 HB2 -0.29 0.16 0.16 -0.04 3.06 3.06 3iukB1 TYR 175 HB3 -0.15 -0.04 0.08 -0.04 2.98 2.83 3iukB1 TYR 175 HD2 -0.77 -0.06 0.03 -0.04 7.15 6.30 3iukB1 TYR 175 HE2 -0.15 0.06 -0.05 -0.04 6.85 6.67 3iukB1 ALA 176 H 0.13 0.36 -0.47 -0.55 8.40 7.88 3iukB1 ALA 176 HA 0.22 0.05 0.52 -0.75 4.34 4.36 3iukB1 ALA 176 HB3 0.15 -0.01 0.09 -0.04 1.41 1.61 3iukB1 ALA 177 H 0.09 0.31 -0.24 -0.55 8.40 8.01 3iukB1 ALA 177 HA 0.05 0.05 0.27 -0.75 4.34 3.96 3iukB1 ALA 177 HB3 0.04 0.02 0.12 -0.04 1.41 1.55 3iukB1 GLU 178 H 0.03 0.11 0.16 -0.55 8.60 8.36 3iukB1 GLU 178 HA 0.03 0.14 0.41 -0.75 4.29 4.11 3iukB1 GLU 178 HB2 0.02 -0.05 0.08 -0.04 2.09 2.09 3iukB1 GLU 178 HB3 0.01 0.04 -0.02 -0.04 1.99 1.98 3iukB1 GLU 178 HG2 0.02 -0.02 0.10 -0.04 2.34 2.40 3iukB1 GLU 178 HG3 0.01 -0.01 0.04 -0.04 2.34 2.34 3iukB1 ASP 179 H 0.02 0.03 -0.24 -0.55 8.40 7.67 3iukB1 ASP 179 HA 0.01 0.23 0.63 -0.75 4.63 4.74 3iukB1 ASP 179 HB2 0.01 -0.09 0.03 -0.04 2.71 2.63 3iukB1 ASP 179 HB3 0.01 0.02 0.17 -0.04 2.70 2.85 3iukB1 GLY 180 H 0.04 0.48 -0.37 -0.55 8.43 8.04 3iukB1 GLY 180 HA2 0.06 0.08 0.56 -0.51 4.01 4.20 3iukB1 GLY 180 HA3 0.09 0.28 0.31 -0.51 4.01 4.18 3iukB1 PHE 181 H 0.15 0.15 0.12 -0.55 8.34 8.20 3iukB1 PHE 181 HA -0.17 0.05 0.26 -0.75 4.62 4.00 3iukB1 PHE 181 HB2 -0.31 -0.02 0.12 -0.04 3.15 2.90 3iukB1 PHE 181 HB3 -0.55 -0.01 0.20 -0.04 3.06 2.65 3iukB1 PHE 181 HD2 -1.27 -0.03 -0.04 -0.04 7.28 5.89 3iukB1 PHE 181 HE2 -0.62 0.01 -0.05 -0.04 7.38 6.68 3iukB1 PHE 181 HZ -0.17 0.02 -0.10 -0.04 7.32 7.03 3iukB1 PHE 182 H 0.06 0.31 0.00 -0.55 8.34 8.16 3iukB1 PHE 182 HA -0.41 0.11 0.51 -0.75 4.62 4.08 3iukB1 PHE 182 HB2 0.01 0.07 0.12 -0.04 3.15 3.30 3iukB1 PHE 182 HB3 -0.06 0.01 0.08 -0.04 3.06 3.05 3iukB1 PHE 182 HD2 -0.11 0.09 0.01 -0.04 7.28 7.24 3iukB1 PHE 182 HE2 -0.53 -0.01 -0.01 -0.04 7.38 6.80 3iukB1 PHE 182 HZ 0.19 0.02 -0.01 -0.04 7.32 7.47 3iukB1 ALA 183 H 0.07 0.11 -0.25 -0.55 8.40 7.79 3iukB1 ALA 183 HA 0.02 -0.01 0.40 -0.75 4.34 3.99 3iukB1 ALA 183 HB3 0.02 0.02 -0.03 -0.04 1.41 1.38 3iukB1 LYS 184 H -0.08 0.61 -0.31 -0.55 8.42 8.10 3iukB1 LYS 184 HA -0.06 -0.03 0.16 -0.75 4.32 3.63 3iukB1 LYS 184 HB2 -0.11 0.16 -0.03 -0.04 1.87 1.85 3iukB1 LYS 184 HB3 -0.07 -0.07 0.03 -0.04 1.79 1.64 3iukB1 LYS 184 HG2 -0.03 -0.08 -0.06 -0.04 1.46 1.25 3iukB1 LYS 184 HG3 -0.02 -0.02 -0.19 -0.04 1.46 1.18 3iukB1 LYS 184 HD2 -0.01 0.08 -0.18 -0.04 1.69 1.55 3iukB1 LYS 184 HD3 -0.02 -0.05 -0.06 -0.04 1.68 1.51 3iukB1 LYS 184 HE2 -0.01 -0.07 -0.02 -0.04 2.99 2.85 3iukB1 LYS 184 HE3 -0.00 0.03 0.03 -0.04 2.99 3.01 3iukB1 ALA 186 HA -0.05 -0.13 0.33 -0.75 4.34 3.73 3iukB1 ALA 186 HB3 -0.02 -0.00 0.03 -0.04 1.41 1.38 3iukB1 ALA 187 H -0.05 0.68 -0.38 -0.55 8.40 8.10 3iukB1 ALA 187 HA -0.06 -0.06 0.42 -0.75 4.34 3.89 3iukB1 ALA 187 HB3 -0.04 -0.03 0.03 -0.04 1.41 1.33 3iukB1 ASP 188 H -0.07 0.73 0.14 -0.55 8.40 8.65 3iukB1 ASP 188 HA -0.06 0.13 0.81 -0.75 4.63 4.76 3iukB1 ASP 188 HB2 -0.03 0.12 0.02 -0.04 2.71 2.77 3iukB1 ASP 188 HB3 -0.02 -0.09 0.09 -0.04 2.70 2.64 3iukB1 ALA 189 H -0.15 0.21 -0.26 -0.55 8.40 7.64 3iukB1 ALA 189 HA -0.19 0.00 0.37 -0.75 4.34 3.77 3iukB1 ALA 189 HB3 -0.86 -0.01 0.05 -0.04 1.41 0.55 3iukB1 SER 190 H -0.09 0.24 0.21 -0.55 8.46 8.28 3iukB1 SER 190 HA -0.21 0.19 0.57 -0.75 4.49 4.28 3iukB1 SER 190 HB2 -0.03 -0.16 -0.15 -0.04 3.95 3.57 3iukB1 SER 190 HB3 -0.05 0.16 -0.32 -0.04 3.93 3.67 3iukB1 LEU 191 H -0.07 0.63 0.09 -0.55 8.37 8.47 3iukB1 LEU 191 HA 0.23 0.29 0.83 -0.75 4.35 4.94 3iukB1 LEU 191 HB2 -0.09 -0.04 -0.16 -0.04 1.64 1.32 3iukB1 LEU 191 HB3 -0.03 0.03 0.04 -0.04 1.64 1.64 3iukB1 LEU 191 HG 0.06 0.04 -0.18 -0.04 1.64 1.52 3iukB1 LEU 191 HD13 0.30 0.03 -0.37 -0.04 0.93 0.85 3iukB1 LEU 191 HD23 0.02 -0.05 -0.08 -0.04 0.89 0.75 3iukB1 GLY 192 H 0.11 0.25 0.11 -0.55 8.43 8.35 3iukB1 GLY 192 HA2 0.05 0.04 0.37 -0.51 4.01 3.95 3iukB1 GLY 192 HA3 0.03 0.03 0.67 -0.51 4.01 4.23 3iukB1 ASP 193 H 0.01 0.15 -0.00 -0.55 8.40 8.01 3iukB1 ASP 193 HA 0.02 0.13 0.07 -0.75 4.63 4.09 3iukB1 ASP 193 HB2 0.01 -0.08 -0.01 -0.04 2.71 2.59 3iukB1 ASP 193 HB3 0.01 -0.01 0.20 -0.04 2.70 2.85 3iukB1 ALA 194 H -0.02 0.32 0.01 -0.55 8.40 8.17 3iukB1 ALA 194 HA -0.03 0.14 0.79 -0.75 4.34 4.49 3iukB1 ALA 194 HB3 -0.03 0.01 0.09 -0.04 1.41 1.44 3iukB1 PRO 195 HA -0.14 0.31 0.65 -0.51 4.44 4.75 3iukB1 PRO 195 HB2 -0.08 -0.00 -0.01 -0.04 2.28 2.15 3iukB1 PRO 195 HB3 -0.10 0.07 0.13 -0.04 2.02 2.09 3iukB1 PRO 195 HG2 -0.05 -0.03 0.08 -0.04 2.03 1.99 3iukB1 PRO 195 HG3 -0.06 0.10 0.09 -0.04 2.03 2.12 3iukB1 PRO 195 HD2 -0.05 0.02 0.21 -0.04 3.68 3.82 3iukB1 PRO 195 HD3 -0.04 0.12 0.19 -0.04 3.65 3.88 3iukB1 LEU 196 H -0.25 0.18 0.05 -0.55 8.37 7.81 3iukB1 LEU 196 HA -0.21 0.04 0.35 -0.75 4.35 3.78 3iukB1 LEU 196 HB2 -0.24 -0.01 -0.05 -0.04 1.64 1.30 3iukB1 LEU 196 HB3 -0.23 -0.08 -0.03 -0.04 1.64 1.25 3iukB1 LEU 196 HG -0.68 0.11 -0.17 -0.04 1.64 0.86 3iukB1 LEU 196 HD13 -0.58 -0.01 -0.12 -0.04 0.93 0.18 3iukB1 LEU 196 HD23 -1.14 -0.01 -0.20 -0.04 0.89 -0.50 3iukB1 PRO 197 HA -0.05 0.13 0.55 -0.51 4.44 4.56 3iukB1 PRO 197 HB2 -0.03 -0.18 0.02 -0.04 2.28 2.04 3iukB1 PRO 197 HB3 -0.03 0.05 0.14 -0.04 2.02 2.13 3iukB1 PRO 197 HG2 -0.02 -0.02 0.09 -0.04 2.03 2.04 3iukB1 PRO 197 HG3 -0.03 0.12 0.10 -0.04 2.03 2.18 3iukB1 PRO 197 HD2 -0.08 0.03 0.16 -0.04 3.68 3.75 3iukB1 PRO 197 HD3 -0.07 0.23 0.18 -0.04 3.65 3.94 3iukB1 ALA 198 H -0.03 0.16 0.16 -0.55 8.40 8.14 3iukB1 ALA 198 HA -0.04 0.17 0.26 -0.75 4.34 3.97 3iukB1 ALA 198 HB3 -0.02 0.02 0.11 -0.04 1.41 1.48 3iukB1 GLU 199 H -0.02 0.06 -0.17 -0.55 8.60 7.92 3iukB1 GLU 199 HA -0.01 0.11 0.17 -0.75 4.29 3.81 3iukB1 GLU 199 HB2 -0.01 0.01 0.08 -0.04 2.09 2.13 3iukB1 GLU 199 HB3 -0.00 -0.04 0.06 -0.04 1.99 1.97 3iukB1 GLU 199 HG2 0.01 0.02 -0.22 -0.04 2.34 2.10 3iukB1 GLU 199 HG3 0.00 0.02 0.02 -0.04 2.34 2.35 3iukB1 VAL 200 H -0.01 0.08 -0.17 -0.55 8.24 7.59 3iukB1 VAL 200 HA 0.03 0.08 0.49 -0.75 4.13 3.98 3iukB1 VAL 200 HB 0.03 -0.07 0.05 -0.04 2.12 2.09 3iukB1 VAL 200 HG13 -0.03 0.02 -0.05 -0.04 0.97 0.87 3iukB1 VAL 200 HG23 0.13 0.04 -0.09 -0.04 0.95 0.99 3iukB1 GLN 201 H -0.06 0.47 -0.28 -0.55 8.47 8.06 3iukB1 GLN 201 HA -0.10 0.07 0.44 -0.75 4.36 4.01 3iukB1 GLN 201 HB2 -0.12 0.04 -0.05 -0.04 2.15 1.98 3iukB1 GLN 201 HB3 -0.07 0.04 0.05 -0.04 2.02 2.00 3iukB1 GLN 201 HG2 -0.08 -0.01 -0.06 -0.04 2.40 2.22 3iukB1 GLN 201 HG3 -0.06 -0.07 -0.20 -0.04 2.39 2.02 3iukB1 GLN 201 HE21 -0.14 0.51 0.11 -0.04 6.97 7.41 3iukB1 GLN 201 HE22 -0.07 -0.15 -0.01 -0.04 7.69 7.41 3iukB1 ASP 202 H -0.02 0.54 -0.16 -0.55 8.40 8.21 3iukB1 ASP 202 HA -0.01 0.03 0.43 -0.75 4.63 4.33 3iukB1 ASP 202 HB2 -0.00 0.13 0.16 -0.04 2.71 2.96 3iukB1 ASP 202 HB3 0.00 -0.05 0.05 -0.04 2.70 2.66 3iukB1 LYS 203 H 0.02 0.34 -0.17 -0.55 8.42 8.05 3iukB1 LYS 203 HA 0.04 0.02 0.43 -0.75 4.32 4.05 3iukB1 LYS 203 HB2 0.07 0.09 0.15 -0.04 1.87 2.14 3iukB1 LYS 203 HB3 0.07 -0.02 0.04 -0.04 1.79 1.84 3iukB1 LYS 203 HG2 0.04 -0.02 0.04 -0.04 1.46 1.47 3iukB1 LYS 203 HG3 0.03 0.15 0.11 -0.04 1.46 1.71 3iukB1 LYS 203 HD2 0.04 -0.07 -0.03 -0.04 1.69 1.59 3iukB1 LYS 203 HD3 0.06 0.02 0.02 -0.04 1.68 1.73 3iukB1 LYS 203 HE2 0.03 0.02 -0.02 -0.04 2.99 2.98 3iukB1 LYS 203 HE3 0.02 -0.01 -0.05 -0.04 2.99 2.92 3iukB1 LEU 204 H 0.04 0.53 -0.17 -0.55 8.37 8.22 3iukB1 LEU 204 HA 0.11 -0.02 0.56 -0.75 4.35 4.25 3iukB1 LEU 204 HB2 0.12 -0.01 0.15 -0.04 1.64 1.86 3iukB1 LEU 204 HB3 0.00 0.13 0.23 -0.04 1.64 1.97 3iukB1 LEU 204 HG 0.06 0.04 -0.04 -0.04 1.64 1.67 3iukB1 LEU 204 HD13 0.31 -0.01 0.04 -0.04 0.93 1.23 3iukB1 LEU 204 HD23 -0.10 0.01 0.05 -0.04 0.89 0.80 3iukB1 ASP 205 H 0.01 0.62 -0.00 -0.55 8.40 8.47 3iukB1 ASP 205 HA 0.01 0.08 0.50 -0.75 4.63 4.46 3iukB1 ASP 205 HB2 -0.00 0.04 0.15 -0.04 2.71 2.86 3iukB1 ASP 205 HB3 -0.00 -0.06 0.02 -0.04 2.70 2.61 3iukB1 ALA 206 H 0.02 0.55 -0.17 -0.55 8.40 8.26 3iukB1 ALA 206 HA 0.01 -0.01 0.41 -0.75 4.34 3.99 3iukB1 ALA 206 HB3 0.02 0.01 0.13 -0.04 1.41 1.53 3iukB1 GLY 207 H 0.05 0.57 -0.07 -0.55 8.43 8.43 3iukB1 GLY 207 HA2 0.04 -0.02 0.33 -0.51 4.01 3.86 3iukB1 GLY 207 HA3 0.08 0.19 0.37 -0.51 4.01 4.14 3iukB1 THR 208 H 0.05 0.70 0.05 -0.55 8.28 8.53 3iukB1 THR 208 HA -0.05 -0.00 0.56 -0.75 4.39 4.14 3iukB1 THR 208 HB 0.09 -0.00 0.05 -0.04 4.32 4.41 3iukB1 THR 208 HG23 0.09 0.03 0.14 -0.04 1.22 1.44 3iukB1 SER 209 H 0.00 0.52 -0.27 -0.55 8.46 8.17 3iukB1 SER 209 HA 0.00 0.02 0.39 -0.75 4.49 4.15 3iukB1 SER 209 HB2 0.00 0.12 0.19 -0.04 3.95 4.22 3iukB1 SER 209 HB3 0.00 -0.10 0.01 -0.04 3.93 3.80 3iukB1 ALA 210 H -0.01 0.59 -0.07 -0.55 8.40 8.36 3iukB1 ALA 210 HA -0.02 -0.07 0.58 -0.75 4.34 4.08 3iukB1 ALA 210 HB3 -0.01 0.04 0.15 -0.04 1.41 1.56 3iukB1 ALA 211 H -0.13 0.56 -0.21 -0.55 8.40 8.08 3iukB1 ALA 211 HA -0.19 -0.04 0.42 -0.75 4.34 3.78 3iukB1 ALA 211 HB3 -0.77 0.05 0.20 -0.04 1.41 0.85 3iukB1 ARG 212 H -0.11 0.68 -0.06 -0.55 8.46 8.41 3iukB1 ARG 212 HA 0.11 -0.01 0.47 -0.75 4.34 4.16 3iukB1 ARG 212 HB2 0.02 0.10 0.20 -0.04 1.90 2.18 3iukB1 ARG 212 HB3 0.07 0.03 0.08 -0.04 1.80 1.94 3iukB1 ARG 212 HG2 0.18 -0.05 0.07 -0.04 1.67 1.83 3iukB1 ARG 212 HG3 0.06 0.28 0.04 -0.04 1.67 2.01 3iukB1 ARG 212 HD2 0.09 -0.09 -0.12 -0.04 3.22 3.07 3iukB1 ARG 212 HD3 0.05 -0.05 -0.08 -0.04 3.22 3.11 3iukB1 SER 213 H -0.01 0.59 -0.10 -0.55 8.46 8.40 3iukB1 SER 213 HA 0.03 -0.01 0.43 -0.75 4.49 4.18 3iukB1 SER 213 HB2 -0.01 0.11 0.20 -0.04 3.95 4.21 3iukB1 SER 213 HB3 0.00 -0.09 0.10 -0.04 3.93 3.90 3iukB1 ALA 214 H -0.04 0.55 -0.29 -0.55 8.40 8.08 3iukB1 ALA 214 HA -0.05 -0.04 0.26 -0.75 4.34 3.76 3iukB1 ALA 214 HB3 -0.15 0.04 0.04 -0.04 1.41 1.31 3iukB1 TYR 215 H 0.12 0.60 -0.08 -0.55 8.29 8.38 3iukB1 TYR 215 HA 0.07 -0.02 0.55 -0.75 4.56 4.41 3iukB1 TYR 215 HB2 0.11 0.17 0.16 -0.04 3.06 3.46 3iukB1 TYR 215 HB3 0.14 0.04 0.02 -0.04 2.98 3.14 3iukB1 TYR 215 HD2 0.09 0.06 0.04 -0.04 7.15 7.29 3iukB1 TYR 215 HE2 0.26 -0.02 0.01 -0.04 6.85 7.06 3iukB1 SER 216 H 0.13 0.64 -0.13 -0.55 8.46 8.55 3iukB1 SER 216 HA 0.09 -0.01 0.56 -0.75 4.49 4.38 3iukB1 SER 216 HB2 0.05 0.14 0.20 -0.04 3.95 4.30 3iukB1 SER 216 HB3 0.05 -0.09 0.04 -0.04 3.93 3.89 3iukB1 ALA 217 H 0.03 0.58 -0.16 -0.55 8.40 8.31 3iukB1 ALA 217 HA 0.04 -0.02 0.40 -0.75 4.34 4.00 3iukB1 ALA 217 HB3 -0.00 0.03 0.10 -0.04 1.41 1.49 3iukB1 LEU 218 H 0.03 0.56 -0.13 -0.55 8.37 8.29 3iukB1 LEU 218 HA 0.08 -0.00 0.46 -0.75 4.35 4.13 3iukB1 LEU 218 HB2 -0.03 0.02 0.13 -0.04 1.64 1.72 3iukB1 LEU 218 HB3 0.10 0.16 0.23 -0.04 1.64 2.08 3iukB1 LEU 218 HG 0.14 -0.00 -0.25 -0.04 1.64 1.49 3iukB1 LEU 218 HD13 0.10 -0.02 0.03 -0.04 0.93 1.00 3iukB1 LEU 218 HD23 0.20 -0.01 0.00 -0.04 0.89 1.05 3iukB1 GLY 219 H 0.10 0.64 -0.06 -0.55 8.43 8.57 3iukB1 GLY 219 HA2 0.06 -0.04 0.45 -0.51 4.01 3.98 3iukB1 GLY 219 HA3 0.06 0.10 0.30 -0.51 4.01 3.96 3iukB1 ALA 220 H 0.07 0.42 -0.40 -0.55 8.40 7.95 3iukB1 ALA 220 HA 0.02 0.00 0.41 -0.75 4.34 4.02 3iukB1 ALA 220 HB3 0.04 0.03 0.12 -0.04 1.41 1.56 3iukB1 PHE 221 H 0.17 0.64 0.00 -0.55 8.34 8.60 3iukB1 PHE 221 HA -0.02 -0.01 0.40 -0.75 4.62 4.23 3iukB1 PHE 221 HB2 -0.03 0.00 0.13 -0.04 3.15 3.21 3iukB1 PHE 221 HB3 -0.04 0.15 0.24 -0.04 3.06 3.37 3iukB1 PHE 221 HD2 -0.06 0.01 -0.02 -0.04 7.28 7.16 3iukB1 PHE 221 HE2 -0.09 0.02 -0.05 -0.04 7.38 7.22 3iukB1 PHE 221 HZ -0.08 0.04 -0.17 -0.04 7.32 7.07 3iukB1 LEU 222 H 0.07 0.68 -0.07 -0.55 8.37 8.51 3iukB1 LEU 222 HA -0.29 -0.02 0.50 -0.75 4.35 3.79 3iukB1 LEU 222 HB2 0.02 0.11 0.14 -0.04 1.64 1.86 3iukB1 LEU 222 HB3 -0.02 -0.04 0.00 -0.04 1.64 1.54 3iukB1 LEU 222 HG 0.17 0.14 0.03 -0.04 1.64 1.94 3iukB1 LEU 222 HD13 0.09 -0.01 -0.11 -0.04 0.93 0.86 3iukB1 LEU 222 HD23 0.07 -0.02 0.00 -0.04 0.89 0.91 3iukB1 ARG 223 H -0.04 0.60 -0.15 -0.55 8.46 8.32 3iukB1 ARG 223 HA -0.05 -0.01 0.46 -0.75 4.34 3.98 3iukB1 ARG 223 HB2 -0.02 -0.03 0.12 -0.04 1.90 1.93 3iukB1 ARG 223 HB3 -0.02 0.11 0.20 -0.04 1.80 2.04 3iukB1 ARG 223 HG2 -0.03 0.02 -0.33 -0.04 1.67 1.29 3iukB1 ARG 223 HG3 -0.03 -0.05 -0.01 -0.04 1.67 1.55 3iukB1 ARG 223 HD2 -0.01 -0.03 -0.01 -0.04 3.22 3.12 3iukB1 ARG 223 HD3 -0.00 0.01 -0.02 -0.04 3.22 3.16 3iukB1 ASP 224 H -0.10 0.57 -0.03 -0.55 8.40 8.30 3iukB1 ASP 224 HA -0.05 0.07 0.34 -0.75 4.63 4.23 3iukB1 ASP 224 HB2 -0.04 0.03 0.05 -0.04 2.71 2.71 3iukB1 ASP 224 HB3 -0.03 -0.06 -0.00 -0.04 2.70 2.57 3iukB1 GLU 225 H -0.30 0.46 0.00 -0.55 8.60 8.21 3iukB1 GLU 225 HA -0.13 0.17 0.95 -0.75 4.29 4.52 3iukB1 GLU 225 HB2 -0.74 0.09 0.14 -0.04 2.09 1.54 3iukB1 GLU 225 HB3 -0.16 -0.02 0.02 -0.04 1.99 1.78 3iukB1 GLU 225 HG2 -0.02 0.03 -0.08 -0.04 2.34 2.22 3iukB1 GLU 225 HG3 -0.04 -0.06 -0.11 -0.04 2.34 2.09 3iukB1 LEU 226 H -0.49 0.31 0.18 -0.55 8.37 7.82 3iukB1 LEU 226 HA -0.19 0.12 0.39 -0.75 4.35 3.92 3iukB1 LEU 226 HB2 -0.56 -0.04 0.07 -0.04 1.64 1.07 3iukB1 LEU 226 HB3 -0.19 0.01 0.13 -0.04 1.64 1.55 3iukB1 LEU 226 HG -0.04 0.01 -0.07 -0.04 1.64 1.49 3iukB1 LEU 226 HD13 -0.01 0.01 -0.04 -0.04 0.93 0.85 3iukB1 LEU 226 HD23 0.04 -0.02 0.00 -0.04 0.89 0.87 3iukB1 LEU 227 H -0.15 0.66 0.16 -0.55 8.37 8.50 3iukB1 LEU 227 HA -0.04 -0.05 0.36 -0.75 4.35 3.87 3iukB1 LEU 227 HB2 -0.05 -0.00 0.12 -0.04 1.64 1.66 3iukB1 LEU 227 HB3 -0.06 0.23 0.18 -0.04 1.64 1.94 3iukB1 LEU 227 HG -0.02 0.00 -0.11 -0.04 1.64 1.47 3iukB1 LEU 227 HD13 -0.01 -0.03 0.05 -0.04 0.93 0.89 3iukB1 LEU 227 HD23 -0.02 -0.02 -0.02 -0.04 0.89 0.79 3iukB1 PRO 228 HA -0.02 -0.01 0.29 -0.51 4.44 4.18 3iukB1 PRO 228 HB2 -0.04 0.08 -0.08 -0.04 2.28 2.20 3iukB1 PRO 228 HB3 -0.03 -0.07 0.06 -0.04 2.02 1.94 3iukB1 PRO 228 HG2 -0.06 0.23 -0.12 -0.04 2.03 2.04 3iukB1 PRO 228 HG3 -0.04 -0.03 0.00 -0.04 2.03 1.91 3iukB1 PRO 228 HD2 -0.11 0.08 -0.97 -0.04 3.68 2.64 3iukB1 PRO 228 HD3 -0.08 0.27 -0.16 -0.04 3.65 3.63 3iukB1 VAL 229 H -0.04 0.45 -0.43 -0.55 8.24 7.66 3iukB1 VAL 229 HA -0.00 0.11 0.85 -0.75 4.13 4.33 3iukB1 VAL 229 HB -0.01 -0.06 0.14 -0.04 2.12 2.15 3iukB1 VAL 229 HG13 -0.02 -0.03 -0.10 -0.04 0.97 0.78 3iukB1 VAL 229 HG23 -0.03 0.03 -0.01 -0.04 0.95 0.90 3iukB1 ALA 230 H -0.01 0.43 -0.11 -0.55 8.40 8.17 3iukB1 ALA 230 HA 0.04 0.11 0.46 -0.75 4.34 4.20 3iukB1 ALA 230 HB3 0.02 0.01 -0.01 -0.04 1.41 1.39 3iukB1 PRO 231 HA 0.04 0.05 0.70 -0.51 4.44 4.72 3iukB1 PRO 231 HB2 0.06 -0.03 0.05 -0.04 2.28 2.31 3iukB1 PRO 231 HB3 0.07 0.03 0.15 -0.04 2.02 2.23 3iukB1 PRO 231 HG2 0.09 -0.06 0.03 -0.04 2.03 2.05 3iukB1 PRO 231 HG3 0.14 0.08 0.09 -0.04 2.03 2.30 3iukB1 PRO 231 HD2 0.10 0.30 -0.01 -0.04 3.68 4.04 3iukB1 PRO 231 HD3 0.11 0.16 0.17 -0.04 3.65 4.04 3iukB1 GLU 232 H 0.03 0.16 0.21 -0.55 8.60 8.46 3iukB1 GLU 232 HA 0.02 0.03 0.61 -0.75 4.29 4.20 3iukB1 GLU 232 HB2 0.02 0.08 0.15 -0.04 2.09 2.29 3iukB1 GLU 232 HB3 0.02 -0.02 0.17 -0.04 1.99 2.12 3iukB1 GLU 232 HG2 0.02 -0.04 -0.22 -0.04 2.34 2.06 3iukB1 GLU 232 HG3 0.02 -0.02 0.04 -0.04 2.34 2.35 3iukB1 LYS 233 H 0.03 0.07 -0.01 -0.55 8.42 7.96 3iukB1 LYS 233 HA 0.02 -0.04 0.52 -0.75 4.32 4.06 3iukB1 LYS 233 HB2 0.02 -0.02 0.14 -0.04 1.87 1.97 3iukB1 LYS 233 HB3 0.03 0.07 0.13 -0.04 1.79 1.98 3iukB1 LYS 233 HG2 0.02 0.18 -0.19 -0.04 1.46 1.43 3iukB1 LYS 233 HG3 0.01 -0.13 0.09 -0.04 1.46 1.40 3iukB1 LYS 233 HD2 0.02 0.04 0.03 -0.04 1.69 1.74 3iukB1 LYS 233 HD3 0.01 0.04 0.02 -0.04 1.68 1.70 3iukB1 LYS 233 HE2 0.02 -0.06 0.07 -0.04 2.99 2.97 3iukB1 LYS 233 HE3 0.02 0.01 0.04 -0.04 2.99 3.02 3iukB1 ASP 234 H 0.01 0.03 0.25 -0.55 8.40 8.15 3iukB1 ASP 234 HA 0.03 0.14 0.66 -0.75 4.63 4.71 3iukB1 ASP 234 HB2 -0.05 -0.07 0.13 -0.04 2.71 2.68 3iukB1 ASP 234 HB3 -0.03 0.05 0.06 -0.04 2.70 2.75 3iukB1 ALA 235 H -0.02 -0.05 0.04 -0.55 8.40 7.83 3iukB1 ALA 235 HA 0.07 0.00 0.43 -0.75 4.34 4.09 3iukB1 ALA 235 HB3 -0.03 0.06 0.13 -0.04 1.41 1.53 3iukB1 VAL 236 H 0.45 0.07 0.31 -0.55 8.24 8.51 3iukB1 VAL 236 HA -0.09 0.20 0.49 -0.75 4.13 3.98 3iukB1 VAL 236 HB -0.26 -0.05 0.13 -0.04 2.12 1.90 3iukB1 VAL 236 HG13 -0.04 0.04 0.10 -0.04 0.97 1.04 3iukB1 VAL 236 HG23 -0.10 0.01 -0.04 -0.04 0.95 0.78 3iukB1 GLY 237 H 0.06 0.27 -0.00 -0.55 8.43 8.20 3iukB1 GLY 237 HA2 -0.00 0.16 0.42 -0.51 4.01 4.08 3iukB1 GLY 237 HA3 -0.02 0.10 0.55 -0.51 4.01 4.13 3iukB1 ARG 238 H -0.00 0.20 0.19 -0.55 8.46 8.30 3iukB1 ARG 238 HA 0.04 0.05 0.14 -0.75 4.34 3.82 3iukB1 ARG 238 HB2 -0.01 0.05 0.13 -0.04 1.90 2.03 3iukB1 ARG 238 HB3 0.01 0.03 0.20 -0.04 1.80 1.99 3iukB1 ARG 238 HG2 0.02 0.04 -0.40 -0.04 1.67 1.29 3iukB1 ARG 238 HG3 0.03 -0.05 -0.01 -0.04 1.67 1.60 3iukB1 ARG 238 HD2 0.01 0.04 0.03 -0.04 3.22 3.25 3iukB1 ARG 238 HD3 0.02 0.02 -0.02 -0.04 3.22 3.20 3iukB1 GLU 239 H -0.00 0.15 -0.04 -0.55 8.60 8.16 3iukB1 GLU 239 HA 0.02 0.06 0.32 -0.75 4.29 3.93 3iukB1 GLU 239 HB2 0.02 -0.02 0.15 -0.04 2.09 2.20 3iukB1 GLU 239 HB3 -0.00 0.06 0.10 -0.04 1.99 2.11 3iukB1 GLU 239 HG2 0.03 0.04 -0.07 -0.04 2.34 2.31 3iukB1 GLU 239 HG3 0.03 -0.03 0.06 -0.04 2.34 2.36 3iukB1 ARG 240 H -0.09 0.20 -0.15 -0.55 8.46 7.88 3iukB1 ARG 240 HA -0.12 0.06 0.44 -0.75 4.34 3.96 3iukB1 ARG 240 HB2 -0.25 0.21 0.01 -0.04 1.90 1.83 3iukB1 ARG 240 HB3 -0.33 -0.01 -0.05 -0.04 1.80 1.37 3iukB1 ARG 240 HG2 -0.74 -0.03 0.04 -0.04 1.67 0.90 3iukB1 ARG 240 HG3 -0.38 -0.09 0.06 -0.04 1.67 1.22 3iukB1 ARG 240 HD2 -1.93 0.01 0.06 -0.04 3.22 1.32 3iukB1 ARG 240 HD3 -0.70 0.27 0.15 -0.04 3.22 2.91 3iukB1 TYR 241 H 0.04 0.45 -0.32 -0.55 8.29 7.92 3iukB1 TYR 241 HA -0.12 0.04 0.28 -0.75 4.56 4.01 3iukB1 TYR 241 HB2 -0.07 0.11 -0.06 -0.04 3.06 3.00 3iukB1 TYR 241 HB3 -0.04 0.01 -0.01 -0.04 2.98 2.90 3iukB1 TYR 241 HD2 -0.13 0.03 -0.16 -0.04 7.15 6.85 3iukB1 TYR 241 HE2 0.01 -0.00 -0.03 -0.04 6.85 6.79 3iukB1 SER 242 H 0.07 0.65 -0.17 -0.55 8.46 8.46 3iukB1 SER 242 HA 0.07 -0.04 0.28 -0.75 4.49 4.05 3iukB1 SER 242 HB2 0.07 -0.03 0.12 -0.04 3.95 4.07 3iukB1 SER 242 HB3 0.02 0.13 0.14 -0.04 3.93 4.18 3iukB1 LEU 243 H -0.04 0.36 -0.22 -0.55 8.37 7.92 3iukB1 LEU 243 HA -0.04 0.02 0.45 -0.75 4.35 4.03 3iukB1 LEU 243 HB2 -0.04 0.11 0.12 -0.04 1.64 1.79 3iukB1 LEU 243 HB3 -0.02 -0.01 -0.01 -0.04 1.64 1.55 3iukB1 LEU 243 HG -0.00 0.10 0.07 -0.04 1.64 1.77 3iukB1 LEU 243 HD13 0.04 -0.01 -0.07 -0.04 0.93 0.85 3iukB1 LEU 243 HD23 0.00 -0.01 -0.05 -0.04 0.89 0.79 3iukB1 ALA 244 H -0.15 0.52 -0.13 -0.55 8.40 8.09 3iukB1 ALA 244 HA -0.17 0.03 0.40 -0.75 4.34 3.85 3iukB1 ALA 244 HB3 -0.19 0.07 0.06 -0.04 1.41 1.31 3iukB1 SER 245 H -0.33 0.73 -0.08 -0.55 8.46 8.23 3iukB1 SER 245 HA -0.09 0.04 0.43 -0.75 4.49 4.12 3iukB1 SER 245 HB2 -0.32 0.02 0.09 -0.04 3.95 3.70 3iukB1 SER 245 HB3 -0.06 0.09 0.14 -0.04 3.93 4.07 3iukB1 ARG 246 H -0.08 0.60 -0.12 -0.55 8.46 8.31 3iukB1 ARG 246 HA -0.06 -0.06 0.60 -0.75 4.34 4.07 3iukB1 ARG 246 HB2 -0.06 0.20 0.18 -0.04 1.90 2.18 3iukB1 ARG 246 HB3 -0.05 -0.07 -0.01 -0.04 1.80 1.62 3iukB1 ARG 246 HG2 -0.03 -0.13 -0.28 -0.04 1.67 1.20 3iukB1 ARG 246 HG3 -0.03 0.08 0.13 -0.04 1.67 1.81 3iukB1 ARG 246 HD2 -0.01 -0.09 -0.05 -0.04 3.22 3.03 3iukB1 ARG 246 HD3 -0.02 0.05 -0.10 -0.04 3.22 3.11 3iukB1 SER 247 H -0.20 0.52 -0.25 -0.55 8.46 7.98 3iukB1 SER 247 HA -0.20 -0.01 0.40 -0.75 4.49 3.92 3iukB1 SER 247 HB2 -0.69 0.20 0.20 -0.04 3.95 3.62 3iukB1 SER 247 HB3 -0.58 -0.05 0.04 -0.04 3.93 3.30 3iukB1 PHE 248 H -0.21 0.41 -0.20 -0.55 8.34 7.78 3iukB1 PHE 248 HA -0.16 0.05 0.56 -0.75 4.62 4.32 3iukB1 PHE 248 HB2 -0.21 0.17 -0.00 -0.04 3.15 3.07 3iukB1 PHE 248 HB3 -0.23 -0.10 0.09 -0.04 3.06 2.78 3iukB1 PHE 248 HD2 -0.26 -0.03 -0.15 -0.04 7.28 6.80 3iukB1 PHE 248 HE2 -0.33 0.10 -0.04 -0.04 7.38 7.07 3iukB1 PHE 248 HZ -0.72 0.01 -0.04 -0.04 7.32 6.53 3iukB1 ILE 249 H -0.05 0.34 -0.07 -0.55 8.25 7.91 3iukB1 ILE 249 HA -0.04 0.07 0.85 -0.75 4.18 4.32 3iukB1 ILE 249 HB -0.02 0.13 0.13 -0.04 1.89 2.09 3iukB1 ILE 249 HG12 0.01 -0.02 -0.07 -0.04 1.49 1.37 3iukB1 ILE 249 HG13 0.03 0.04 -0.19 -0.04 1.21 1.04 3iukB1 ILE 249 HG23 -0.02 -0.03 -0.11 -0.04 0.93 0.72 3iukB1 ILE 249 HD13 0.04 -0.02 -0.11 -0.04 0.88 0.75 3iukB1 GLY 250 H -0.07 0.66 0.20 -0.55 8.43 8.67 3iukB1 GLY 250 HA2 -0.05 0.20 0.37 -0.51 4.01 4.01 3iukB1 GLY 250 HA3 -0.06 -0.08 0.69 -0.51 4.01 4.05 3iukB1 ALA 251 H -0.04 0.28 -0.10 -0.55 8.40 7.99 3iukB1 ALA 251 HA -0.04 0.11 0.31 -0.75 4.34 3.97 3iukB1 ALA 251 HB3 -0.05 0.01 -0.13 -0.04 1.41 1.21 3iukB1 GLU 252 H -0.02 0.21 -0.03 -0.55 8.60 8.22 3iukB1 GLU 252 HA -0.00 0.15 0.79 -0.75 4.29 4.47 3iukB1 GLU 252 HB2 -0.01 0.02 0.01 -0.04 2.09 2.07 3iukB1 GLU 252 HB3 -0.01 -0.00 0.17 -0.04 1.99 2.11 3iukB1 GLU 252 HG2 0.01 0.01 -0.08 -0.04 2.34 2.23 3iukB1 GLU 252 HG3 0.01 0.03 0.02 -0.04 2.34 2.35 3iukB1 VAL 253 H 0.02 0.19 -0.07 -0.55 8.24 7.82 3iukB1 VAL 253 HA -0.01 0.11 0.35 -0.75 4.13 3.83 3iukB1 VAL 253 HB 0.00 0.01 -0.03 -0.04 2.12 2.06 3iukB1 VAL 253 HG13 -0.02 0.03 -0.17 -0.04 0.97 0.77 3iukB1 VAL 253 HG23 0.07 -0.01 -0.22 -0.04 0.95 0.74 3iukB1 ASP 254 H 0.01 0.18 0.09 -0.55 8.40 8.14 3iukB1 ASP 254 HA 0.03 0.12 0.72 -0.75 4.63 4.75 3iukB1 ASP 254 HB2 0.02 0.14 0.13 -0.04 2.71 2.96 3iukB1 ASP 254 HB3 0.03 -0.01 0.20 -0.04 2.70 2.88 3iukB1 LEU 255 H 0.05 0.25 0.09 -0.55 8.37 8.22 3iukB1 LEU 255 HA 0.09 0.09 0.16 -0.75 4.35 3.94 3iukB1 LEU 255 HB2 0.03 -0.02 0.10 -0.04 1.64 1.71 3iukB1 LEU 255 HB3 -0.01 0.04 -0.04 -0.04 1.64 1.60 3iukB1 LEU 255 HG 0.08 0.11 -0.01 -0.04 1.64 1.79 3iukB1 LEU 255 HD13 0.12 0.01 -0.03 -0.04 0.93 0.99 3iukB1 LEU 255 HD23 0.21 -0.00 -0.10 -0.04 0.89 0.96 3iukB1 GLU 256 H 0.05 0.11 -0.07 -0.55 8.60 8.14 3iukB1 GLU 256 HA 0.11 0.15 0.46 -0.75 4.29 4.26 3iukB1 GLU 256 HB2 0.06 -0.04 0.06 -0.04 2.09 2.13 3iukB1 GLU 256 HB3 0.09 0.07 -0.05 -0.04 1.99 2.05 3iukB1 GLU 256 HG2 0.03 0.08 0.01 -0.04 2.34 2.41 3iukB1 GLU 256 HG3 0.00 0.04 -0.01 -0.04 2.34 2.34 3iukB1 GLU 257 H 0.08 0.06 -0.23 -0.55 8.60 7.96 3iukB1 GLU 257 HA 0.12 0.09 0.53 -0.75 4.29 4.28 3iukB1 GLU 257 HB2 0.06 -0.01 0.08 -0.04 2.09 2.18 3iukB1 GLU 257 HB3 0.06 0.06 0.07 -0.04 1.99 2.14 3iukB1 GLU 257 HG2 0.09 0.00 0.05 -0.04 2.34 2.44 3iukB1 GLU 257 HG3 0.05 0.03 -0.00 -0.04 2.34 2.38 3iukB1 THR 258 H 0.13 0.44 -0.29 -0.55 8.28 8.01 3iukB1 THR 258 HA 0.23 0.05 0.37 -0.75 4.39 4.28 3iukB1 THR 258 HB 0.15 0.05 0.06 -0.04 4.32 4.54 3iukB1 THR 258 HG23 0.20 -0.00 -0.11 -0.04 1.22 1.27 3iukB1 TYR 259 H 0.27 0.60 -0.09 -0.55 8.29 8.52 3iukB1 TYR 259 HA 0.11 0.03 0.47 -0.75 4.56 4.42 3iukB1 TYR 259 HB2 0.03 -0.00 0.05 -0.04 3.06 3.10 3iukB1 TYR 259 HB3 0.07 0.08 0.17 -0.04 2.98 3.26 3iukB1 TYR 259 HD2 0.04 0.01 -0.04 -0.04 7.15 7.11 3iukB1 TYR 259 HE2 0.08 0.10 -0.01 -0.04 6.85 6.98 3iukB1 ALA 260 H 0.22 0.60 -0.11 -0.55 8.40 8.56 3iukB1 ALA 260 HA -0.07 -0.00 0.45 -0.75 4.34 3.96 3iukB1 ALA 260 HB3 0.12 0.02 0.10 -0.04 1.41 1.60 3iukB1 TRP 261 H 0.31 0.59 -0.15 -0.55 7.97 8.17 3iukB1 TRP 261 HA 0.02 0.01 0.50 -0.75 4.62 4.39 3iukB1 TRP 261 HB2 0.03 -0.01 0.09 -0.04 3.23 3.30 3iukB1 TRP 261 HB3 0.04 0.08 0.17 -0.04 3.23 3.48 3iukB1 TRP 261 HD1 0.03 -0.01 0.01 -0.04 7.22 7.20 3iukB1 TRP 261 HE1 0.04 0.04 -0.04 -0.04 10.20 10.20 3iukB1 TRP 261 HE3 0.05 0.14 -0.02 -0.04 7.59 7.72 3iukB1 TRP 261 HZ2 0.06 0.05 -0.05 -0.04 7.44 7.46 3iukB1 TRP 261 HZ3 0.06 -0.06 -0.14 -0.04 7.13 6.96 3iukB1 TRP 261 HH2 0.07 0.10 -0.15 -0.04 7.19 7.17 3iukB1 GLY 262 H 0.17 0.59 -0.18 -0.55 8.43 8.46 3iukB1 GLY 262 HA2 -0.73 0.01 0.32 -0.51 4.01 3.11 3iukB1 GLY 262 HA3 -0.08 0.05 0.32 -0.51 4.01 3.79 3iukB1 VAL 263 H -0.21 0.52 -0.12 -0.55 8.24 7.88 3iukB1 VAL 263 HA -0.00 0.01 0.47 -0.75 4.13 3.85 3iukB1 VAL 263 HB -0.16 0.11 0.16 -0.04 2.12 2.19 3iukB1 VAL 263 HG13 0.05 -0.02 -0.06 -0.04 0.97 0.90 3iukB1 VAL 263 HG23 -0.44 0.04 0.02 -0.04 0.95 0.52 3iukB1 GLN 264 H -0.14 0.49 -0.17 -0.55 8.47 8.11 3iukB1 GLN 264 HA -0.05 -0.00 0.41 -0.75 4.36 3.97 3iukB1 GLN 264 HB2 -0.03 -0.01 0.11 -0.04 2.15 2.17 3iukB1 GLN 264 HB3 -0.11 0.13 0.14 -0.04 2.02 2.14 3iukB1 GLN 264 HG2 -0.00 -0.01 0.00 -0.04 2.40 2.34 3iukB1 GLN 264 HG3 -0.05 0.02 -0.11 -0.04 2.39 2.22 3iukB1 GLN 264 HE21 -0.01 -0.01 -0.00 -0.04 6.97 6.90 3iukB1 GLN 264 HE22 -0.02 0.03 0.01 -0.04 7.69 7.67 3iukB1 GLU 265 H -0.46 0.53 -0.11 -0.55 8.60 8.01 3iukB1 GLU 265 HA -0.24 0.02 0.47 -0.75 4.29 3.79 3iukB1 GLU 265 HB2 -1.10 0.01 0.07 -0.04 2.09 1.04 3iukB1 GLU 265 HB3 -0.89 0.04 0.15 -0.04 1.99 1.24 3iukB1 GLU 265 HG2 -0.61 -0.01 -0.04 -0.04 2.34 1.64 3iukB1 GLU 265 HG3 -0.27 0.02 -0.21 -0.04 2.34 1.84 3iukB1 LEU 266 H -0.16 0.60 -0.11 -0.55 8.37 8.14 3iukB1 LEU 266 HA -0.02 0.05 0.40 -0.75 4.35 4.03 3iukB1 LEU 266 HB2 0.02 0.01 0.04 -0.04 1.64 1.67 3iukB1 LEU 266 HB3 0.11 0.12 0.18 -0.04 1.64 2.02 3iukB1 LEU 266 HG 0.36 -0.03 -0.22 -0.04 1.64 1.71 3iukB1 LEU 266 HD13 0.02 0.00 0.06 -0.04 0.93 0.98 3iukB1 LEU 266 HD23 0.17 -0.02 -0.04 -0.04 0.89 0.95 3iukB1 GLU 267 H 0.04 0.50 -0.15 -0.55 8.60 8.44 3iukB1 GLU 267 HA 0.09 -0.01 0.43 -0.75 4.29 4.05 3iukB1 GLU 267 HB2 0.05 0.01 0.13 -0.04 2.09 2.24 3iukB1 GLU 267 HB3 -0.00 0.12 0.17 -0.04 1.99 2.24 3iukB1 GLU 267 HG2 -0.02 -0.04 -0.00 -0.04 2.34 2.24 3iukB1 GLU 267 HG3 -0.01 0.00 -0.15 -0.04 2.34 2.14 3iukB1 ARG 268 H -0.03 0.64 -0.11 -0.55 8.46 8.41 3iukB1 ARG 268 HA -0.01 -0.03 0.44 -0.75 4.34 3.99 3iukB1 ARG 268 HB2 -0.03 0.04 0.14 -0.04 1.90 2.00 3iukB1 ARG 268 HB3 -0.04 0.16 0.16 -0.04 1.80 2.04 3iukB1 ARG 268 HG2 0.01 -0.02 -0.14 -0.04 1.67 1.48 3iukB1 ARG 268 HG3 0.00 -0.06 0.04 -0.04 1.67 1.61 3iukB1 ARG 268 HD2 0.03 -0.01 -0.03 -0.04 3.22 3.16 3iukB1 ARG 268 HD3 0.01 -0.03 -0.02 -0.04 3.22 3.14 3iukB1 LEU 269 H -0.01 0.60 -0.13 -0.55 8.37 8.28 3iukB1 LEU 269 HA 0.01 0.02 0.44 -0.75 4.35 4.07 3iukB1 LEU 269 HB2 0.00 0.10 0.17 -0.04 1.64 1.87 3iukB1 LEU 269 HB3 0.01 0.00 -0.01 -0.04 1.64 1.60 3iukB1 LEU 269 HG -0.02 0.04 0.04 -0.04 1.64 1.65 3iukB1 LEU 269 HD13 -0.03 -0.03 -0.32 -0.04 0.93 0.51 3iukB1 LEU 269 HD23 0.03 -0.00 -0.00 -0.04 0.89 0.88 3iukB1 ILE 270 H 0.04 0.61 -0.04 -0.55 8.25 8.31 3iukB1 ILE 270 HA 0.04 0.03 0.61 -0.75 4.18 4.10 3iukB1 ILE 270 HB 0.06 0.11 0.16 -0.04 1.89 2.18 3iukB1 ILE 270 HG12 0.12 -0.02 0.06 -0.04 1.49 1.61 3iukB1 ILE 270 HG13 0.11 0.12 0.10 -0.04 1.21 1.50 3iukB1 ILE 270 HG23 0.04 -0.03 -0.04 -0.04 0.93 0.86 3iukB1 ILE 270 HD13 0.35 -0.03 -0.05 -0.04 0.88 1.11 3iukB1 SER 271 H 0.01 0.53 -0.18 -0.55 8.46 8.27 3iukB1 SER 271 HA -0.01 -0.04 0.35 -0.75 4.49 4.03 3iukB1 SER 271 HB2 -0.00 0.23 0.23 -0.04 3.95 4.36 3iukB1 SER 271 HB3 -0.00 -0.06 -0.08 -0.04 3.93 3.75 3iukB1 GLU 272 H -0.00 0.53 -0.10 -0.55 8.60 8.48 3iukB1 GLU 272 HA -0.02 -0.00 0.56 -0.75 4.29 4.07 3iukB1 GLU 272 HB2 0.00 0.14 0.19 -0.04 2.09 2.39 3iukB1 GLU 272 HB3 -0.02 0.01 0.03 -0.04 1.99 1.98 3iukB1 GLU 272 HG2 0.01 0.13 0.08 -0.04 2.34 2.52 3iukB1 GLU 272 HG3 0.04 0.00 0.01 -0.04 2.34 2.35 3iukB1 GLN 273 H -0.02 0.56 -0.17 -0.55 8.47 8.30 3iukB1 GLN 273 HA -0.08 0.08 0.44 -0.75 4.36 4.05 3iukB1 GLN 273 HB2 -0.00 0.12 0.19 -0.04 2.15 2.42 3iukB1 GLN 273 HB3 -0.01 -0.12 -0.03 -0.04 2.02 1.82 3iukB1 GLN 273 HG2 0.01 0.01 -0.06 -0.04 2.40 2.32 3iukB1 GLN 273 HG3 0.01 0.21 0.04 -0.04 2.39 2.61 3iukB1 GLN 273 HE21 0.04 0.00 -0.07 -0.04 6.97 6.90 3iukB1 GLN 273 HE22 0.05 0.00 -0.21 -0.04 7.69 7.50 3iukB1 GLU 274 H -0.02 0.52 -0.19 -0.55 8.60 8.36 3iukB1 GLU 274 HA -0.03 -0.05 0.51 -0.75 4.29 3.96 3iukB1 GLU 274 HB2 -0.02 0.18 0.21 -0.04 2.09 2.42 3iukB1 GLU 274 HB3 -0.02 -0.05 0.04 -0.04 1.99 1.92 3iukB1 GLU 274 HG2 -0.02 -0.12 0.08 -0.04 2.34 2.25 3iukB1 GLU 274 HG3 -0.01 0.06 0.07 -0.04 2.34 2.42 3iukB1 LYS 275 H -0.04 0.47 -0.18 -0.55 8.42 8.12 3iukB1 LYS 275 HA -0.03 -0.02 0.48 -0.75 4.32 3.99 3iukB1 LYS 275 HB2 -0.05 0.18 0.20 -0.04 1.87 2.16 3iukB1 LYS 275 HB3 -0.03 -0.05 0.03 -0.04 1.79 1.71 3iukB1 LYS 275 HG2 -0.02 -0.09 0.04 -0.04 1.46 1.36 3iukB1 LYS 275 HG3 -0.02 0.17 0.11 -0.04 1.46 1.68 3iukB1 LYS 275 HD2 -0.00 0.02 -0.01 -0.04 1.69 1.66 3iukB1 LYS 275 HD3 -0.00 -0.02 0.01 -0.04 1.68 1.63 3iukB1 LYS 275 HE2 -0.00 -0.04 -0.01 -0.04 2.99 2.90 3iukB1 LYS 275 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 3iukB1 VAL 276 H -0.11 0.52 -0.12 -0.55 8.24 7.98 3iukB1 VAL 276 HA -0.10 0.01 0.34 -0.75 4.13 3.63 3iukB1 VAL 276 HB -0.17 0.06 0.14 -0.04 2.12 2.12 3iukB1 VAL 276 HG13 -0.11 -0.02 -0.05 -0.04 0.97 0.75 3iukB1 VAL 276 HG23 -0.58 0.05 0.05 -0.04 0.95 0.43 3iukB1 ALA 277 H -0.07 0.61 -0.22 -0.55 8.40 8.18 3iukB1 ALA 277 HA -0.09 -0.03 0.40 -0.75 4.34 3.87 3iukB1 ALA 277 HB3 -0.05 0.03 -0.12 -0.04 1.41 1.22 3iukB1 GLY 278 H -0.04 0.41 -0.32 -0.55 8.43 7.94 3iukB1 GLY 278 HA2 -0.03 0.05 0.43 -0.51 4.01 3.95 3iukB1 GLY 278 HA3 -0.03 -0.00 0.31 -0.51 4.01 3.78 3iukB1 GLN 279 H -0.04 0.38 -0.25 -0.55 8.47 8.01 3iukB1 GLN 279 HA -0.02 0.00 0.48 -0.75 4.36 4.07 3iukB1 GLN 279 HB2 -0.03 0.18 0.14 -0.04 2.15 2.40 3iukB1 GLN 279 HB3 -0.00 -0.06 0.09 -0.04 2.02 2.01 3iukB1 GLN 279 HG2 0.00 -0.07 0.02 -0.04 2.40 2.31 3iukB1 GLN 279 HG3 -0.02 0.10 0.02 -0.04 2.39 2.45 3iukB1 GLN 279 HE21 0.10 0.06 0.01 -0.04 6.97 7.10 3iukB1 GLN 279 HE22 0.04 -0.02 0.04 -0.04 7.69 7.70 3iukB1 ILE 280 H -0.06 0.29 -0.48 -0.55 8.25 7.45 3iukB1 ILE 280 HA -0.06 0.03 0.62 -0.75 4.18 4.03 3iukB1 ILE 280 HB -0.10 0.12 0.18 -0.04 1.89 2.05 3iukB1 ILE 280 HG12 -0.12 -0.12 -0.09 -0.04 1.49 1.12 3iukB1 ILE 280 HG13 -0.09 0.10 -0.12 -0.04 1.21 1.07 3iukB1 ILE 280 HG23 -0.12 -0.01 -0.06 -0.04 0.93 0.70 3iukB1 ILE 280 HD13 -0.20 0.01 -0.21 -0.04 0.88 0.44 3iukB1 LYS 281 H -0.05 0.62 0.08 -0.55 8.42 8.52 3iukB1 LYS 281 HA -0.03 0.14 0.53 -0.75 4.32 4.21 3iukB1 LYS 281 HB2 -0.04 0.06 -0.04 -0.04 1.87 1.80 3iukB1 LYS 281 HB3 -0.04 -0.10 0.01 -0.04 1.79 1.61 3iukB1 LYS 281 HG2 -0.03 0.05 -0.20 -0.04 1.46 1.24 3iukB1 LYS 281 HG3 -0.02 0.02 0.04 -0.04 1.46 1.46 3iukB1 LYS 281 HD2 -0.03 0.02 -0.02 -0.04 1.69 1.61 3iukB1 LYS 281 HD3 -0.03 -0.08 -0.07 -0.04 1.68 1.46 3iukB1 LYS 281 HE2 -0.02 0.02 -0.01 -0.04 2.99 2.94 3iukB1 LYS 281 HE3 -0.02 -0.04 -0.02 -0.04 2.99 2.87 3iukB1 PRO 282 HA -0.02 0.12 0.55 -0.51 4.44 4.58 3iukB1 PRO 282 HB2 -0.01 -0.04 0.07 -0.04 2.28 2.25 3iukB1 PRO 282 HB3 -0.01 -0.01 0.09 -0.04 2.02 2.05 3iukB1 PRO 282 HG2 -0.01 -0.03 0.08 -0.04 2.03 2.03 3iukB1 PRO 282 HG3 -0.01 0.11 0.09 -0.04 2.03 2.17 3iukB1 PRO 282 HD2 -0.02 0.02 0.18 -0.04 3.68 3.82 3iukB1 PRO 282 HD3 -0.02 0.21 0.08 -0.04 3.65 3.88 3iukB1 GLY 283 H -0.02 0.13 0.23 -0.55 8.43 8.22 3iukB1 GLY 283 HA2 -0.02 -0.02 0.36 -0.51 4.01 3.81 3iukB1 GLY 283 HA3 -0.02 0.05 0.53 -0.51 4.01 4.06 3iukB1 ALA 284 H -0.03 0.58 -0.38 -0.55 8.40 8.02 3iukB1 ALA 284 HA -0.03 -0.05 0.34 -0.75 4.34 3.86 3iukB1 ALA 284 HB3 -0.04 0.01 -0.03 -0.04 1.41 1.32 3iukB1 SER 285 H -0.02 0.06 0.18 -0.55 8.46 8.12 3iukB1 SER 285 HA -0.02 0.20 0.73 -0.75 4.49 4.65 3iukB1 SER 285 HB2 -0.01 -0.00 0.15 -0.04 3.95 4.05 3iukB1 SER 285 HB3 -0.01 0.12 0.16 -0.04 3.93 4.16 3iukB1 ILE 286 H -0.02 0.19 0.14 -0.55 8.25 8.01 3iukB1 ILE 286 HA -0.04 0.16 0.29 -0.75 4.18 3.84 3iukB1 ILE 286 HB 0.00 -0.05 0.10 -0.04 1.89 1.90 3iukB1 ILE 286 HG12 -0.02 0.15 -0.26 -0.04 1.49 1.32 3iukB1 ILE 286 HG13 -0.01 -0.08 0.04 -0.04 1.21 1.12 3iukB1 ILE 286 HG23 0.00 0.03 -0.14 -0.04 0.93 0.78 3iukB1 ILE 286 HD13 0.01 0.03 0.00 -0.04 0.88 0.88 3iukB1 GLU 287 H -0.01 0.06 -0.14 -0.55 8.60 7.97 3iukB1 GLU 287 HA 0.00 0.14 0.40 -0.75 4.29 4.08 3iukB1 GLU 287 HB2 0.01 0.01 0.09 -0.04 2.09 2.16 3iukB1 GLU 287 HB3 -0.00 -0.03 0.01 -0.04 1.99 1.93 3iukB1 GLU 287 HG2 0.01 -0.00 -0.03 -0.04 2.34 2.28 3iukB1 GLU 287 HG3 0.02 0.07 0.01 -0.04 2.34 2.39 3iukB1 GLU 288 H -0.02 0.02 -0.27 -0.55 8.60 7.78 3iukB1 GLU 288 HA -0.02 0.06 0.45 -0.75 4.29 4.03 3iukB1 GLU 288 HB2 -0.03 0.05 0.12 -0.04 2.09 2.19 3iukB1 GLU 288 HB3 -0.03 0.06 -0.02 -0.04 1.99 1.95 3iukB1 GLU 288 HG2 -0.02 0.05 0.02 -0.04 2.34 2.35 3iukB1 GLU 288 HG3 -0.01 -0.08 0.02 -0.04 2.34 2.23 3iukB1 ALA 289 H -0.06 0.61 -0.16 -0.55 8.40 8.24 3iukB1 ALA 289 HA -0.10 0.02 0.47 -0.75 4.34 3.98 3iukB1 ALA 289 HB3 -0.12 0.06 0.07 -0.04 1.41 1.38 3iukB1 LYS 290 H -0.09 0.46 -0.21 -0.55 8.42 8.02 3iukB1 LYS 290 HA -0.35 0.05 0.47 -0.75 4.32 3.73 3iukB1 LYS 290 HB2 -0.00 0.04 0.16 -0.04 1.87 2.03 3iukB1 LYS 290 HB3 0.09 -0.04 0.02 -0.04 1.79 1.82 3iukB1 LYS 290 HG2 -0.13 0.00 0.01 -0.04 1.46 1.31 3iukB1 LYS 290 HG3 -0.09 0.12 0.04 -0.04 1.46 1.49 3iukB1 LYS 290 HD2 0.06 -0.07 -0.09 -0.04 1.69 1.55 3iukB1 LYS 290 HD3 0.20 -0.02 -0.02 -0.04 1.68 1.80 3iukB1 LYS 290 HE2 0.21 0.06 -0.04 -0.04 2.99 3.18 3iukB1 LYS 290 HE3 0.05 -0.02 -0.06 -0.04 2.99 2.92 3iukB1 SER 291 H -0.04 0.46 -0.23 -0.55 8.46 8.09 3iukB1 SER 291 HA 0.01 0.03 0.42 -0.75 4.49 4.20 3iukB1 SER 291 HB2 0.00 -0.04 0.06 -0.04 3.95 3.93 3iukB1 SER 291 HB3 -0.02 0.12 0.18 -0.04 3.93 4.17 3iukB1 ILE 292 H -0.08 0.41 -0.22 -0.55 8.25 7.81 3iukB1 ILE 292 HA -0.05 -0.01 0.41 -0.75 4.18 3.78 3iukB1 ILE 292 HB -0.12 0.20 0.19 -0.04 1.89 2.12 3iukB1 ILE 292 HG12 -0.04 -0.08 0.00 -0.04 1.49 1.33 3iukB1 ILE 292 HG13 -0.06 0.18 0.02 -0.04 1.21 1.31 3iukB1 ILE 292 HG23 -0.08 -0.00 -0.11 -0.04 0.93 0.69 3iukB1 ILE 292 HD13 -0.05 -0.01 -0.06 -0.04 0.88 0.72 3iukB1 LEU 293 H -0.25 0.57 -0.10 -0.55 8.37 8.05 3iukB1 LEU 293 HA -0.25 -0.02 0.34 -0.75 4.35 3.66 3iukB1 LEU 293 HB2 -0.94 0.09 0.17 -0.04 1.64 0.91 3iukB1 LEU 293 HB3 -1.65 -0.10 0.04 -0.04 1.64 -0.11 3iukB1 LEU 293 HG -0.49 0.25 0.06 -0.04 1.64 1.42 3iukB1 LEU 293 HD13 -1.25 0.00 -0.06 -0.04 0.93 -0.42 3iukB1 LEU 293 HD23 -0.36 -0.04 -0.01 -0.04 0.89 0.44 3iukB1 ASN 294 H 0.00 0.65 -0.11 -0.55 8.53 8.52 3iukB1 ASN 294 HA 0.32 0.02 0.43 -0.75 4.76 4.77 3iukB1 ASN 294 HB2 0.11 0.07 0.09 -0.04 2.88 3.12 3iukB1 ASN 294 HB3 0.13 -0.07 0.06 -0.04 2.79 2.87 3iukB1 ASN 294 HD21 0.37 -0.04 -0.03 -0.04 7.03 7.28 3iukB1 ASN 294 HD22 0.17 -0.04 -0.10 -0.04 7.74 7.73 3iukB1 ASN 295 H 0.01 0.36 -0.53 -0.55 8.53 7.83 3iukB1 ASN 295 HA 0.02 0.11 0.79 -0.75 4.76 4.94 3iukB1 ASN 295 HB2 -0.00 0.21 0.08 -0.04 2.88 3.13 3iukB1 ASN 295 HB3 0.00 -0.12 0.10 -0.04 2.79 2.73 3iukB1 ASN 295 HD21 0.02 -0.12 -0.05 -0.04 7.03 6.83 3iukB1 ASN 295 HD22 0.01 0.36 0.03 -0.04 7.74 8.10 3iukB1 ASP 296 H 0.01 0.32 -0.10 -0.55 8.40 8.08 3iukB1 ASP 296 HA -0.00 0.10 0.73 -0.75 4.63 4.70 3iukB1 ASP 296 HB2 -0.03 0.13 0.11 -0.04 2.71 2.88 3iukB1 ASP 296 HB3 -0.01 0.08 0.20 -0.04 2.70 2.92 3iukB1 PRO 297 HA 0.00 0.09 0.36 -0.51 4.44 4.37 3iukB1 PRO 297 HB2 0.00 -0.01 0.10 -0.04 2.28 2.32 3iukB1 PRO 297 HB3 -0.00 0.02 0.10 -0.04 2.02 2.09 3iukB1 PRO 297 HG2 -0.00 0.00 0.12 -0.04 2.03 2.11 3iukB1 PRO 297 HG3 -0.00 0.07 0.12 -0.04 2.03 2.17 3iukB1 PRO 297 HD2 -0.00 0.03 0.26 -0.04 3.68 3.93 3iukB1 PRO 297 HD3 -0.00 0.41 0.38 -0.04 3.65 4.40 3iukB1 ALA 298 H 0.01 0.11 -0.21 -0.55 8.40 7.77 3iukB1 ALA 298 HA 0.01 0.09 0.28 -0.75 4.34 3.96 3iukB1 ALA 298 HB3 0.02 0.00 0.08 -0.04 1.41 1.47 3iukB1 ARG 299 H 0.03 0.38 -0.59 -0.55 8.46 7.73 3iukB1 ARG 299 HA 0.03 0.12 0.84 -0.75 4.34 4.57 3iukB1 ARG 299 HB2 0.13 0.30 0.11 -0.04 1.90 2.40 3iukB1 ARG 299 HB3 0.24 -0.24 0.23 -0.04 1.80 1.99 3iukB1 ARG 299 HG2 0.07 -0.00 -0.15 -0.04 1.67 1.54 3iukB1 ARG 299 HG3 0.04 -0.03 -0.04 -0.04 1.67 1.59 3iukB1 ARG 299 HD2 -0.02 0.21 0.15 -0.04 3.22 3.51 3iukB1 ARG 299 HD3 0.16 -0.13 0.07 -0.04 3.22 3.28 3iukB1 GLN 300 H -0.00 0.63 -0.02 -0.55 8.47 8.53 3iukB1 GLN 300 HA -0.05 0.33 1.06 -0.75 4.36 4.95 3iukB1 GLN 300 HB2 -0.02 0.08 0.12 -0.04 2.15 2.29 3iukB1 GLN 300 HB3 -0.04 -0.11 -0.07 -0.04 2.02 1.76 3iukB1 GLN 300 HG2 -0.02 -0.07 -0.18 -0.04 2.40 2.09 3iukB1 GLN 300 HG3 0.02 0.02 -0.29 -0.04 2.39 2.10 3iukB1 GLN 300 HE21 0.02 -0.03 -0.13 -0.04 6.97 6.78 3iukB1 GLN 300 HE22 0.04 0.11 -0.10 -0.04 7.69 7.70 3iukB1 ILE 301 H -0.07 0.61 0.34 -0.55 8.25 8.59 3iukB1 ILE 301 HA -0.05 0.14 0.88 -0.75 4.18 4.40 3iukB1 ILE 301 HB -0.16 0.01 0.03 -0.04 1.89 1.73 3iukB1 ILE 301 HG12 -0.09 0.02 -0.10 -0.04 1.49 1.28 3iukB1 ILE 301 HG13 -0.20 -0.02 -0.45 -0.04 1.21 0.51 3iukB1 ILE 301 HG23 -0.05 0.02 -0.36 -0.04 0.93 0.50 3iukB1 ILE 301 HD13 -0.40 0.02 -0.11 -0.04 0.88 0.34 3iukB1 LYS 302 H -0.01 0.18 0.14 -0.55 8.42 8.17 3iukB1 LYS 302 HA -0.04 0.11 0.70 -0.75 4.32 4.35 3iukB1 GLY 303 H 0.04 0.61 0.36 -0.55 8.43 8.89 3iukB1 GLY 303 HA2 0.09 0.07 0.45 -0.51 4.01 4.12 3iukB1 GLY 303 HA3 0.04 0.04 0.56 -0.51 4.01 4.13 3iukB1 THR 304 H 0.06 0.16 0.17 -0.55 8.28 8.12 3iukB1 THR 304 HA -0.24 0.16 0.37 -0.75 4.39 3.92 3iukB1 THR 304 HB -0.11 0.12 0.04 -0.04 4.32 4.32 3iukB1 THR 304 HG23 0.06 0.02 -0.01 -0.04 1.22 1.25 3iukB1 ASP 305 H -0.02 0.05 -0.03 -0.55 8.40 7.86 3iukB1 ASP 305 HA -0.04 0.17 0.53 -0.75 4.63 4.54 3iukB1 ASP 305 HB2 -0.01 -0.05 0.13 -0.04 2.71 2.73 3iukB1 ASP 305 HB3 -0.01 0.05 -0.01 -0.04 2.70 2.69 3iukB1 ALA 306 H -0.03 0.11 -0.26 -0.55 8.40 7.68 3iukB1 ALA 306 HA -0.00 0.06 0.34 -0.75 4.34 3.98 3iukB1 ALA 306 HB3 -0.01 0.05 -0.02 -0.04 1.41 1.39 3iukB1 LEU 307 H -0.16 0.31 -0.26 -0.55 8.37 7.72 3iukB1 LEU 307 HA -0.23 0.01 0.44 -0.75 4.35 3.82 3iukB1 LEU 307 HB2 -0.79 0.03 -0.01 -0.04 1.64 0.83 3iukB1 LEU 307 HB3 -0.59 0.09 0.07 -0.04 1.64 1.16 3iukB1 LEU 307 HG -0.94 0.06 -0.25 -0.04 1.64 0.47 3iukB1 LEU 307 HD13 -1.39 -0.02 -0.09 -0.04 0.93 -0.60 3iukB1 LEU 307 HD23 -3.09 -0.00 -0.16 -0.04 0.89 -2.40 3iukB1 LYS 308 H -0.15 0.53 -0.17 -0.55 8.42 8.08 3iukB1 LYS 308 HA -0.08 0.03 0.38 -0.75 4.32 3.89 3iukB1 LYS 308 HB2 -0.07 0.05 0.21 -0.04 1.87 2.02 3iukB1 LYS 308 HB3 -0.07 -0.01 0.00 -0.04 1.79 1.67 3iukB1 LYS 308 HG2 -0.10 0.07 -0.24 -0.04 1.46 1.16 3iukB1 LYS 308 HG3 -0.11 -0.05 -0.07 -0.04 1.46 1.19 3iukB1 LYS 308 HD2 -0.05 0.04 0.08 -0.04 1.69 1.72 3iukB1 LYS 308 HD3 -0.06 -0.13 0.03 -0.04 1.68 1.47 3iukB1 LYS 308 HE2 -0.07 -0.07 0.07 -0.04 2.99 2.87 3iukB1 LYS 308 HE3 -0.10 0.29 0.28 -0.04 2.99 3.41 3iukB1 ALA 309 H -0.02 0.31 -0.24 -0.55 8.40 7.91 3iukB1 ALA 309 HA -0.02 0.01 0.27 -0.75 4.34 3.84 3iukB1 ALA 309 HB3 0.01 -0.02 0.06 -0.04 1.41 1.42 3iukB1 TRP 310 H 0.18 0.49 -0.26 -0.55 7.97 7.84 3iukB1 TRP 310 HA -0.04 -0.05 0.36 -0.75 4.62 4.14 3iukB1 TRP 310 HB2 -0.07 -0.06 0.08 -0.04 3.23 3.14 3iukB1 TRP 310 HB3 -0.14 0.21 0.16 -0.04 3.23 3.43 3iukB1 TRP 310 HD1 -0.01 -0.03 0.03 -0.04 7.22 7.18 3iukB1 TRP 310 HE1 0.02 -0.04 -0.00 -0.04 10.20 10.14 3iukB1 TRP 310 HE3 -0.15 0.25 0.00 -0.04 7.59 7.66 3iukB1 TRP 310 HZ2 -0.00 -0.05 -0.05 -0.04 7.44 7.29 3iukB1 TRP 310 HZ3 0.28 0.03 -0.11 -0.04 7.13 7.29 3iukB1 TRP 310 HH2 0.07 -0.01 -0.42 -0.04 7.19 6.78 3iukB1 GLN 312 HA -0.13 -0.06 0.39 -0.75 4.36 3.80 3iukB1 GLN 312 HB2 -0.09 0.12 0.15 -0.04 2.15 2.29 3iukB1 GLN 312 HB3 -0.07 0.01 0.05 -0.04 2.02 1.97 3iukB1 GLN 312 HG2 -0.06 -0.04 0.00 -0.04 2.40 2.26 3iukB1 GLN 312 HG3 -0.07 -0.07 -0.07 -0.04 2.39 2.15 3iukB1 GLN 312 HE21 -0.10 0.51 0.18 -0.04 6.97 7.52 3iukB1 GLN 312 HE22 -0.08 -0.14 0.12 -0.04 7.69 7.56 3iukB1 GLU 313 H -0.13 0.72 -0.60 -0.55 8.60 8.04 3iukB1 GLU 313 HA -0.06 -0.02 0.53 -0.75 4.29 3.99 3iukB1 GLU 313 HB2 -0.04 0.06 0.12 -0.04 2.09 2.19 3iukB1 GLU 313 HB3 -0.10 0.09 0.15 -0.04 1.99 2.09 3iukB1 GLU 313 HG2 -0.02 -0.06 0.06 -0.04 2.34 2.28 3iukB1 GLU 313 HG3 -0.00 -0.05 0.00 -0.04 2.34 2.25 3iukB1 LEU 314 H -0.35 0.62 0.29 -0.55 8.37 8.39 3iukB1 LEU 314 HA -0.11 0.02 0.51 -0.75 4.35 4.01 3iukB1 LEU 314 HB2 -0.67 0.17 0.11 -0.04 1.64 1.21 3iukB1 LEU 314 HB3 -0.39 0.02 -0.13 -0.04 1.64 1.10 3iukB1 LEU 314 HG -0.56 0.01 0.08 -0.04 1.64 1.12 3iukB1 LEU 314 HD13 -0.91 -0.00 0.01 -0.04 0.93 -0.01 3iukB1 LEU 314 HD23 0.01 -0.01 0.03 -0.04 0.89 0.88 3iukB1 SER 315 H -0.20 0.20 -0.22 -0.55 8.46 7.69 3iukB1 SER 315 HA -0.06 0.04 0.38 -0.75 4.49 4.10 3iukB1 SER 315 HB2 -0.12 0.12 0.12 -0.04 3.95 4.04 3iukB1 SER 315 HB3 -0.09 -0.00 -0.00 -0.04 3.93 3.80 3iukB1 ASP 316 H -0.08 0.74 -0.03 -0.55 8.40 8.48 3iukB1 ASP 316 HA -0.03 0.06 0.53 -0.75 4.63 4.44 3iukB1 ASP 316 HB2 -0.04 0.07 0.21 -0.04 2.71 2.91 3iukB1 ASP 316 HB3 -0.02 -0.10 0.06 -0.04 2.70 2.60 3iukB1 ARG 317 H -0.02 0.61 -0.21 -0.55 8.46 8.28 3iukB1 ARG 317 HA 0.03 -0.01 0.55 -0.75 4.34 4.16 3iukB1 ARG 317 HB2 0.03 -0.00 0.13 -0.04 1.90 2.02 3iukB1 ARG 317 HB3 0.05 0.11 0.18 -0.04 1.80 2.11 3iukB1 ARG 317 HG2 0.20 0.02 -0.17 -0.04 1.67 1.68 3iukB1 ARG 317 HG3 0.10 -0.07 0.03 -0.04 1.67 1.69 3iukB1 ARG 317 HD2 0.10 -0.03 -0.02 -0.04 3.22 3.23 3iukB1 ARG 317 HD3 0.06 -0.05 -0.00 -0.04 3.22 3.19 3iukB1 ALA 318 H 0.01 0.72 -0.00 -0.55 8.40 8.58 3iukB1 ALA 318 HA -0.14 -0.02 0.47 -0.75 4.34 3.90 3iukB1 ALA 318 HB3 -0.10 0.01 0.03 -0.04 1.41 1.31 3iukB1 VAL 319 H -0.02 0.56 -0.22 -0.55 8.24 8.01 3iukB1 VAL 319 HA -0.01 -0.04 0.31 -0.75 4.13 3.63 3iukB1 VAL 319 HB -0.00 0.09 0.20 -0.04 2.12 2.37 3iukB1 VAL 319 HG13 0.01 0.01 -0.11 -0.04 0.97 0.84 3iukB1 VAL 319 HG23 0.01 0.04 -0.02 -0.04 0.95 0.95 3iukB1 SER 320 H 0.02 0.68 -0.04 -0.55 8.46 8.57 3iukB1 SER 320 HA 0.02 0.01 0.34 -0.75 4.49 4.11 3iukB1 SER 320 HB2 0.02 -0.09 0.09 -0.04 3.95 3.92 3iukB1 SER 320 HB3 0.01 0.00 0.13 -0.04 3.93 4.04 3iukB1 GLU 321 H 0.06 0.55 -0.23 -0.55 8.60 8.43 3iukB1 GLU 321 HA 0.07 0.05 0.52 -0.75 4.29 4.18 3iukB1 GLU 321 HB2 0.21 0.08 0.09 -0.04 2.09 2.43 3iukB1 GLU 321 HB3 0.17 -0.07 0.05 -0.04 1.99 2.10 3iukB1 GLU 321 HG2 0.07 -0.07 -0.03 -0.04 2.34 2.28 3iukB1 GLU 321 HG3 0.09 0.10 0.04 -0.04 2.34 2.54 3iukB1 LEU 322 H 0.08 0.51 -0.10 -0.55 8.37 8.31 3iukB1 LEU 322 HA 0.24 0.01 0.56 -0.75 4.35 4.40 3iukB1 LEU 322 HB2 0.09 0.13 0.05 -0.04 1.64 1.87 3iukB1 LEU 322 HB3 0.41 -0.19 -0.01 -0.04 1.64 1.81 3iukB1 LEU 322 HG 0.01 0.14 0.06 -0.04 1.64 1.81 3iukB1 LEU 322 HD13 -0.11 -0.01 -0.13 -0.04 0.93 0.63 3iukB1 LEU 322 HD23 0.20 -0.02 -0.07 -0.04 0.89 0.96 3iukB1 ALA 323 H 0.07 0.63 -0.02 -0.55 8.40 8.53 3iukB1 ALA 323 HA 0.08 -0.02 0.48 -0.75 4.34 4.13 3iukB1 ALA 323 HB3 0.02 0.03 0.10 -0.04 1.41 1.53 3iukB1 ASP 324 H 0.06 0.47 0.38 -0.55 8.40 8.76 3iukB1 ASP 324 HA 0.01 -0.06 0.27 -0.75 4.63 4.10 3iukB1 ASP 324 HB2 0.00 -0.06 -0.10 -0.04 2.71 2.51 3iukB1 ASP 324 HB3 -0.00 0.16 0.04 -0.04 2.70 2.86 3iukB1 VAL 325 H 0.02 0.46 -0.39 -0.55 8.24 7.78 3iukB1 VAL 325 HA -0.14 0.10 0.90 -0.75 4.13 4.24 3iukB1 VAL 325 HB -0.14 0.07 0.18 -0.04 2.12 2.19 3iukB1 VAL 325 HG13 -0.53 -0.04 -0.02 -0.04 0.97 0.34 3iukB1 VAL 325 HG23 -0.04 0.07 -0.15 -0.04 0.95 0.78 3iukB1 HIS 326 H 0.08 0.56 0.30 -0.55 8.41 8.81 3iukB1 HIS 326 HA -0.03 0.07 0.84 -0.75 4.63 4.76 3iukB1 HIS 326 HB2 0.21 0.06 0.09 -0.04 3.26 3.59 3iukB1 HIS 326 HB3 -0.04 -0.01 0.04 -0.04 3.20 3.15 3iukB1 HIS 326 HD2 0.12 0.08 -0.02 -0.04 6.97 7.10 3iukB1 HIS 326 HE1 0.04 -0.03 -0.03 -0.04 7.75 7.68 3iukB1 PHE 327 H 0.23 0.33 0.14 -0.55 8.34 8.49 3iukB1 PHE 327 HA 0.13 0.15 0.73 -0.75 4.62 4.88 3iukB1 PHE 327 HB2 0.05 -0.03 -0.20 -0.04 3.15 2.92 3iukB1 PHE 327 HB3 0.01 0.14 -0.19 -0.04 3.06 2.97 3iukB1 PHE 327 HD2 0.05 -0.04 -0.14 -0.04 7.28 7.11 3iukB1 PHE 327 HE2 0.01 0.01 -0.06 -0.04 7.38 7.29 3iukB1 PHE 327 HZ -0.14 0.01 -0.06 -0.04 7.32 7.09 3iukB1 ASP 328 H 0.14 0.21 0.07 -0.55 8.40 8.27 3iukB1 ASP 328 HA 0.03 0.03 0.75 -0.75 4.63 4.69 3iukB1 ASP 328 HB2 0.02 0.04 0.16 -0.04 2.71 2.89 3iukB1 ASP 328 HB3 -0.01 0.03 -0.01 -0.04 2.70 2.66 3iukB1 ILE 329 H -0.01 0.13 0.02 -0.55 8.25 7.84 3iukB1 ILE 329 HA -0.11 0.24 0.79 -0.75 4.18 4.34 3iukB1 ILE 329 HB -0.01 -0.05 0.11 -0.04 1.89 1.90 3iukB1 ILE 329 HG12 -0.05 0.10 -0.30 -0.04 1.49 1.20 3iukB1 ILE 329 HG13 0.07 -0.15 -0.60 -0.04 1.21 0.49 3iukB1 ILE 329 HG23 -0.05 0.06 -0.10 -0.04 0.93 0.81 3iukB1 ILE 329 HD13 -0.02 0.01 -0.11 -0.04 0.88 0.73 3iukB1 PRO 330 HA -0.15 -0.04 0.39 -0.51 4.44 4.14 3iukB1 PRO 330 HB2 -0.53 -0.02 -0.06 -0.04 2.28 1.64 3iukB1 PRO 330 HB3 -0.36 -0.02 0.08 -0.04 2.02 1.68 3iukB1 PRO 330 HG2 -1.31 0.10 0.00 -0.04 2.03 0.78 3iukB1 PRO 330 HG3 -0.81 0.01 -0.00 -0.04 2.03 1.19 3iukB1 PRO 330 HD2 -0.32 0.19 0.10 -0.04 3.68 3.61 3iukB1 PRO 330 HD3 -0.25 0.11 -0.27 -0.04 3.65 3.20 3iukB1 ASP 331 H -0.07 0.03 0.16 -0.55 8.40 7.96 3iukB1 ASP 331 HA -0.04 0.14 0.39 -0.75 4.63 4.37 3iukB1 ASP 331 HB2 -0.03 -0.08 0.12 -0.04 2.71 2.68 3iukB1 ASP 331 HB3 -0.01 0.02 -0.02 -0.04 2.70 2.65 3iukB1 VAL 332 H -0.11 -0.02 -0.27 -0.55 8.24 7.30 3iukB1 VAL 332 HA 0.03 0.05 0.20 -0.75 4.13 3.65 3iukB1 VAL 332 HB 0.08 0.08 0.09 -0.04 2.12 2.34 3iukB1 VAL 332 HG13 0.02 -0.02 -0.02 -0.04 0.97 0.91 3iukB1 VAL 332 HG23 -0.53 -0.01 -0.03 -0.04 0.95 0.34 3iukB1 LYS 334 HA 0.05 -0.10 0.15 -0.75 4.32 3.67 3iukB1 LYS 334 HB2 0.01 0.08 0.00 -0.04 1.87 1.91 3iukB1 LYS 334 HB3 0.01 -0.10 -0.00 -0.04 1.79 1.66 3iukB1 LYS 334 HG2 -0.01 -0.06 -0.05 -0.04 1.46 1.31 3iukB1 LYS 334 HG3 -0.03 0.17 -0.17 -0.04 1.46 1.39 3iukB1 LYS 334 HD2 -0.00 -0.05 -0.02 -0.04 1.69 1.57 3iukB1 LYS 334 HD3 -0.00 -0.02 -0.05 -0.04 1.68 1.57 3iukB1 LYS 334 HE2 -0.03 -0.04 -0.09 -0.04 2.99 2.79 3iukB1 LYS 334 HE3 -0.01 -0.09 -0.02 -0.04 2.99 2.83 3iukB1 THR 335 H 0.08 0.33 -0.09 -0.55 8.28 8.06 3iukB1 THR 335 HA -0.01 0.01 0.65 -0.75 4.39 4.30 3iukB1 THR 335 HB 0.06 0.07 0.22 -0.04 4.32 4.63 3iukB1 THR 335 HG23 -0.02 -0.03 -0.11 -0.04 1.22 1.02 3iukB1 LEU 336 H -0.08 0.22 0.07 -0.55 8.37 8.03 3iukB1 LEU 336 HA -0.25 0.30 0.54 -0.75 4.35 4.19 3iukB1 LEU 336 HB2 -0.46 0.03 -0.12 -0.04 1.64 1.05 3iukB1 LEU 336 HB3 -0.15 -0.05 0.05 -0.04 1.64 1.44 3iukB1 LEU 336 HG -0.15 -0.00 -0.38 -0.04 1.64 1.07 3iukB1 LEU 336 HD13 -0.15 0.05 -0.32 -0.04 0.93 0.47 3iukB1 LEU 336 HD23 -0.09 -0.02 -0.11 -0.04 0.89 0.62 3iukB1 GLU 337 H -0.16 0.59 0.08 -0.55 8.60 8.56 3iukB1 GLU 337 HA -0.14 0.03 0.39 -0.75 4.29 3.81 3iukB1 GLU 337 HB2 -0.24 0.03 0.08 -0.04 2.09 1.93 3iukB1 GLU 337 HB3 -0.18 -0.01 -0.01 -0.04 1.99 1.75 3iukB1 GLU 337 HG2 -0.09 -0.06 -0.07 -0.04 2.34 2.08 3iukB1 GLU 337 HG3 -0.09 0.13 -0.03 -0.04 2.34 2.30 3iukB1 CYS 338 H -0.16 0.14 0.18 -0.55 8.50 8.11 3iukB1 CYS 338 HA -0.24 0.20 0.52 -0.75 4.58 4.31 3iukB1 CYS 338 HB2 -0.12 0.02 0.22 -0.04 2.97 3.04 3iukB1 CYS 338 HB3 -0.10 0.03 0.13 -0.04 2.97 2.99 3iukB1 ILE 340 HA 0.18 -0.01 0.33 -0.75 4.18 3.93 3iukB1 ILE 340 HB 0.10 -0.06 0.05 -0.04 1.89 1.93 3iukB1 ILE 340 HG12 -0.02 -0.00 0.03 -0.04 1.49 1.45 3iukB1 ILE 340 HG13 -0.01 -0.11 -0.00 -0.04 1.21 1.04 3iukB1 ILE 340 HG23 0.14 0.06 -0.06 -0.04 0.93 1.03 3iukB1 ILE 340 HD13 -0.13 -0.00 -0.02 -0.04 0.88 0.69 3iukB1 ALA 341 H 0.29 0.58 0.08 -0.55 8.40 8.80 3iukB1 ALA 341 HA 0.31 0.09 0.46 -0.75 4.34 4.45 3iukB1 ALA 341 HB3 0.21 -0.03 -0.08 -0.04 1.41 1.47 3iukB1 PRO 342 HA 0.08 0.06 0.44 -0.51 4.44 4.51 3iukB1 PRO 342 HB2 -0.01 -0.02 -0.00 -0.04 2.28 2.20 3iukB1 PRO 342 HB3 0.02 0.00 0.10 -0.04 2.02 2.10 3iukB1 PRO 342 HG2 -0.12 -0.01 0.09 -0.04 2.03 1.95 3iukB1 PRO 342 HG3 -0.14 0.04 0.08 -0.04 2.03 1.97 3iukB1 PRO 342 HD2 -0.15 0.08 0.20 -0.04 3.68 3.76 3iukB1 PRO 342 HD3 -0.18 0.22 0.21 -0.04 3.65 3.86 3iukB1 THR 343 H 0.03 0.15 -0.13 -0.55 8.28 7.77 3iukB1 THR 343 HA 0.03 0.12 0.61 -0.75 4.39 4.39 3iukB1 THR 343 HB -0.03 0.04 -0.00 -0.04 4.32 4.28 3iukB1 THR 343 HG23 -0.02 -0.01 -0.03 -0.04 1.22 1.12 3iukB1 ASP 344 H 0.03 0.06 0.03 -0.55 8.40 7.96 3iukB1 ASP 344 HA 0.08 0.25 0.34 -0.75 4.63 4.55 3iukB1 GLY 347 HA2 -0.32 -0.04 0.21 -0.51 4.01 3.35 3iukB1 GLY 347 HA3 -0.13 -0.06 0.26 -0.51 4.01 3.57 3iukB1 ILE 348 H -0.19 0.06 0.15 -0.55 8.25 7.72 3iukB1 ILE 348 HA -0.10 0.46 1.13 -0.75 4.18 4.92 3iukB1 ILE 348 HB -0.11 -0.11 0.10 -0.04 1.89 1.73 3iukB1 ILE 348 HG12 -0.14 0.06 -0.07 -0.04 1.49 1.30 3iukB1 ILE 348 HG13 -0.71 -0.11 -0.12 -0.04 1.21 0.23 3iukB1 ILE 348 HG23 0.05 0.02 -0.28 -0.04 0.93 0.68 3iukB1 ILE 348 HD13 0.02 -0.02 -0.11 -0.04 0.88 0.73 3iukB1 TYR 349 H -0.14 0.66 0.31 -0.55 8.29 8.58 3iukB1 TYR 349 HA 0.20 0.09 0.78 -0.75 4.56 4.87 3iukB1 TYR 349 HB2 0.12 -0.04 0.11 -0.04 3.06 3.21 3iukB1 TYR 349 HB3 0.08 -0.03 -0.12 -0.04 2.98 2.87 3iukB1 TYR 349 HD2 0.05 0.06 -0.28 -0.04 7.15 6.94 3iukB1 TYR 349 HE2 -0.37 -0.02 -0.12 -0.04 6.85 6.30 3iukB1 TYR 350 H 0.49 0.08 0.19 -0.55 8.29 8.50 3iukB1 TYR 350 HA 0.22 0.39 0.99 -0.75 4.56 5.41 3iukB1 TYR 350 HB2 0.28 0.12 0.01 -0.04 3.06 3.42 3iukB1 TYR 350 HB3 0.27 -0.14 0.12 -0.04 2.98 3.19 3iukB1 TYR 350 HD2 0.10 -0.02 -0.10 -0.04 7.15 7.09 3iukB1 TYR 350 HE2 0.09 -0.07 -0.11 -0.04 6.85 6.72 3iukB1 THR 351 H -0.28 0.76 0.25 -0.55 8.28 8.46 3iukB1 THR 351 HA -0.15 0.05 0.73 -0.75 4.39 4.27 3iukB1 THR 351 HB 0.03 0.01 0.07 -0.04 4.32 4.38 3iukB1 THR 351 HG23 0.21 0.00 -0.18 -0.04 1.22 1.22 3iukB1 GLY 352 H -0.19 0.08 0.04 -0.55 8.43 7.81 3iukB1 GLY 352 HA2 -0.06 0.03 0.42 -0.51 4.01 3.89 3iukB1 GLY 352 HA3 0.03 0.03 0.29 -0.51 4.01 3.85 3iukB1 PRO 353 HA -0.09 0.23 0.21 -0.51 4.44 4.29 3iukB1 PRO 353 HB2 -0.81 0.11 0.03 -0.04 2.28 1.56 3iukB1 PRO 353 HB3 -0.12 -0.08 0.18 -0.04 2.02 1.95 3iukB1 PRO 353 HG2 -0.43 0.04 0.00 -0.04 2.03 1.60 3iukB1 PRO 353 HG3 -0.08 0.04 0.09 -0.04 2.03 2.03 3iukB1 PRO 353 HD2 0.11 0.03 0.13 -0.04 3.68 3.91 3iukB1 PRO 353 HD3 0.29 0.09 0.21 -0.04 3.65 4.20 3iukB1 SER 354 H -0.11 0.36 0.21 -0.55 8.46 8.37 3iukB1 SER 354 HA -0.09 0.16 0.57 -0.75 4.49 4.37 3iukB1 SER 354 HB2 -0.04 -0.03 0.14 -0.04 3.95 3.98 3iukB1 SER 354 HB3 -0.04 0.14 0.15 -0.04 3.93 4.14 3iukB1 ASP 355 H -0.06 0.14 0.15 -0.55 8.40 8.07 3iukB1 ASP 355 HA -0.08 0.20 0.34 -0.75 4.63 4.34 3iukB1 ASP 355 HB2 -0.02 -0.10 0.11 -0.04 2.71 2.67 3iukB1 ASP 355 HB3 0.00 0.04 0.02 -0.04 2.70 2.72 3iukB1 ASP 356 H -0.00 -0.03 -0.26 -0.55 8.40 7.56 3iukB1 ASP 356 HA 0.13 0.25 0.69 -0.75 4.63 4.95 3iukB1 ASP 356 HB2 0.07 0.03 0.11 -0.04 2.71 2.88 3iukB1 ASP 356 HB3 0.04 0.02 0.02 -0.04 2.70 2.73 3iukB1 PHE 357 H -0.07 0.34 -0.53 -0.55 8.34 7.53 3iukB1 PHE 357 HA 0.06 0.19 0.20 -0.75 4.62 4.32 3iukB1 PHE 357 HB2 0.08 0.06 -0.39 -0.04 3.15 2.86 3iukB1 PHE 357 HB3 0.08 -0.02 0.09 -0.04 3.06 3.18 3iukB1 PHE 357 HD2 0.10 0.05 -0.10 -0.04 7.28 7.29 3iukB1 PHE 357 HE2 0.13 0.02 -0.12 -0.04 7.38 7.37 3iukB1 PHE 357 HZ 0.14 0.22 0.05 -0.04 7.32 7.68 3iukB1 SER 358 H 0.08 -0.06 -0.61 -0.55 8.46 7.32 3iukB1 SER 358 HA 0.08 0.13 0.55 -0.75 4.49 4.49 3iukB1 SER 358 HB2 0.04 0.00 0.02 -0.04 3.95 3.97 3iukB1 SER 358 HB3 0.05 0.02 0.00 -0.04 3.93 3.96 3iukB1 ARG 359 H 0.01 -0.08 -0.14 -0.55 8.46 7.70 3iukB1 ARG 359 HA 0.02 0.25 0.79 -0.75 4.34 4.65 3iukB1 ARG 359 HB2 0.01 -0.05 0.05 -0.04 1.90 1.87 3iukB1 ARG 359 HB3 -0.02 -0.21 0.14 -0.04 1.80 1.67 3iukB1 ARG 359 HG2 0.01 0.38 -0.25 -0.04 1.67 1.77 3iukB1 ARG 359 HG3 0.03 -0.02 0.00 -0.04 1.67 1.65 3iukB1 ARG 359 HD2 0.08 0.01 -0.06 -0.04 3.22 3.21 3iukB1 ARG 359 HD3 0.02 -0.11 -0.03 -0.04 3.22 3.06 3iukB1 PRO 360 HA 0.10 0.09 0.53 -0.51 4.44 4.65 3iukB1 PRO 360 HB2 0.01 0.21 0.04 -0.04 2.28 2.49 3iukB1 PRO 360 HB3 0.07 0.03 0.11 -0.04 2.02 2.19 3iukB1 PRO 360 HG2 -0.04 0.05 -0.05 -0.04 2.03 1.96 3iukB1 PRO 360 HG3 -0.00 -0.04 0.02 -0.04 2.03 1.97 3iukB1 PRO 360 HD2 0.01 0.03 0.14 -0.04 3.68 3.81 3iukB1 PRO 360 HD3 0.03 0.19 0.05 -0.04 3.65 3.88 3iukB1 GLY 361 H 0.18 0.14 0.21 -0.55 8.43 8.41 3iukB1 GLY 361 HA2 -0.04 0.24 0.43 -0.51 4.01 4.13 3iukB1 GLY 361 HA3 0.17 -0.04 0.36 -0.51 4.01 3.99 3iukB1 ARG 362 H -0.23 0.60 0.23 -0.55 8.46 8.51 3iukB1 ARG 362 HA -0.25 0.23 0.69 -0.75 4.34 4.25 3iukB1 ARG 362 HB2 -0.09 -0.07 0.05 -0.04 1.90 1.75 3iukB1 ARG 362 HB3 -0.91 0.06 0.09 -0.04 1.80 1.00 3iukB1 ARG 362 HG2 -0.21 0.02 -0.20 -0.04 1.67 1.24 3iukB1 ARG 362 HG3 -0.06 0.16 -0.32 -0.04 1.67 1.41 3iukB1 ARG 362 HD2 -0.37 -0.02 -0.07 -0.04 3.22 2.72 3iukB1 ARG 362 HD3 -0.34 -0.05 -0.08 -0.04 3.22 2.71 3iukB1 TRP 364 HA -0.12 -0.06 0.28 -0.75 4.62 3.96 3iukB1 TRP 364 HB2 -1.51 -0.07 0.03 -0.04 3.23 1.63 3iukB1 TRP 364 HB3 -0.36 -0.04 -0.18 -0.04 3.23 2.61 3iukB1 TRP 364 HD1 -0.33 0.12 -0.53 -0.04 7.22 6.44 3iukB1 TRP 364 HE1 -0.06 0.00 -0.13 -0.04 10.20 9.97 3iukB1 TRP 364 HE3 -0.03 0.11 -0.41 -0.04 7.59 7.22 3iukB1 TRP 364 HZ2 -0.02 -0.00 -0.07 -0.04 7.44 7.31 3iukB1 TRP 364 HZ3 0.01 0.07 -0.02 -0.04 7.13 7.14 3iukB1 TRP 364 HH2 -0.00 -0.05 -0.05 -0.04 7.19 7.05 3iukB1 TRP 365 H 0.26 0.15 0.14 -0.55 7.97 7.97 3iukB1 TRP 365 HA 0.01 0.18 0.78 -0.75 4.62 4.83 3iukB1 TRP 365 HB2 -0.03 0.02 -0.03 -0.04 3.23 3.14 3iukB1 TRP 365 HB3 -0.07 -0.05 0.07 -0.04 3.23 3.15 3iukB1 TRP 365 HD1 -0.02 -0.11 -1.07 -0.04 7.22 5.98 3iukB1 TRP 365 HE1 0.10 -0.02 -0.20 -0.04 10.20 10.04 3iukB1 TRP 365 HE3 0.09 0.04 -0.11 -0.04 7.59 7.57 3iukB1 TRP 365 HZ2 0.10 -0.06 -0.05 -0.04 7.44 7.39 3iukB1 TRP 365 HZ3 0.17 -0.01 -0.09 -0.04 7.13 7.15 3iukB1 TRP 365 HH2 -0.14 0.02 -0.08 -0.04 7.19 6.96 3iukB1 SER 366 H -0.19 0.69 0.19 -0.55 8.46 8.60 3iukB1 SER 366 HA 0.22 0.03 0.68 -0.75 4.49 4.67 3iukB1 SER 366 HB2 0.16 0.00 0.13 -0.04 3.95 4.21 3iukB1 SER 366 HB3 -0.00 0.18 0.03 -0.04 3.93 4.10 3iukB1 VAL 367 H 0.27 0.22 0.06 -0.55 8.24 8.24 3iukB1 VAL 367 HA 0.52 0.12 0.58 -0.75 4.13 4.60 3iukB1 VAL 367 HB 0.22 -0.02 0.05 -0.04 2.12 2.33 3iukB1 VAL 367 HG13 0.35 0.01 -0.13 -0.04 0.97 1.15 3iukB1 VAL 367 HG23 0.19 0.01 -0.10 -0.04 0.95 1.01 3iukB1 PRO 368 HA 0.08 0.04 0.54 -0.51 4.44 4.59 3iukB1 PRO 368 HB2 0.06 0.03 -0.01 -0.04 2.28 2.31 3iukB1 PRO 368 HB3 0.05 -0.03 0.11 -0.04 2.02 2.11 3iukB1 PRO 368 HG2 0.09 -0.03 0.08 -0.04 2.03 2.13 3iukB1 PRO 368 HG3 0.08 0.13 0.05 -0.04 2.03 2.24 3iukB1 PRO 368 HD2 0.27 0.00 0.17 -0.04 3.68 4.08 3iukB1 PRO 368 HD3 0.29 0.39 0.22 -0.04 3.65 4.51 3iukB1 ALA 369 H 0.04 0.07 0.15 -0.55 8.40 8.11 3iukB1 ALA 369 HA 0.04 0.03 0.39 -0.75 4.34 4.05 3iukB1 ALA 369 HB3 0.02 -0.00 0.10 -0.04 1.41 1.49 3iukB1 GLY 370 H 0.03 0.11 0.17 -0.55 8.43 8.19 3iukB1 GLY 370 HA2 0.01 -0.00 0.33 -0.51 4.01 3.84 3iukB1 GLY 370 HA3 0.00 -0.04 0.28 -0.51 4.01 3.74 3iukB1 GLU 371 H 0.03 0.49 -0.40 -0.55 8.60 8.16 3iukB1 GLU 371 HA -0.08 0.08 0.97 -0.75 4.29 4.50 3iukB1 GLU 371 HB2 0.03 0.22 0.04 -0.04 2.09 2.35 3iukB1 GLU 371 HB3 -0.14 -0.04 0.03 -0.04 1.99 1.80 3iukB1 GLU 371 HG2 -0.07 -0.09 0.11 -0.04 2.34 2.25 3iukB1 GLU 371 HG3 -0.02 0.09 -0.09 -0.04 2.34 2.28 3iukB1 ASP 372 H -0.31 -0.07 0.24 -0.55 8.40 7.71 3iukB1 ASP 372 HA -0.15 0.17 0.80 -0.75 4.63 4.69 3iukB1 ASP 372 HB2 -0.07 0.07 -0.35 -0.04 2.71 2.31 3iukB1 ASP 372 HB3 -0.13 0.02 -0.04 -0.04 2.70 2.52 3iukB1 THR 373 H -0.50 0.01 0.26 -0.55 8.28 7.50 3iukB1 THR 373 HA -0.33 0.25 0.95 -0.75 4.39 4.51 3iukB1 THR 373 HB -0.20 -0.03 0.10 -0.04 4.32 4.14 3iukB1 THR 373 HG23 -0.11 0.02 -0.15 -0.04 1.22 0.93 3iukB1 PHE 374 H -0.11 0.47 0.31 -0.55 8.34 8.46 3iukB1 PHE 374 HA -0.05 0.18 1.05 -0.75 4.62 5.05 3iukB1 PHE 374 HB2 -0.39 -0.03 0.01 -0.04 3.15 2.70 3iukB1 PHE 374 HB3 -0.35 0.07 -0.09 -0.04 3.06 2.65 3iukB1 PHE 374 HD2 -0.07 0.10 -0.13 -0.04 7.28 7.14 3iukB1 PHE 374 HE2 -0.02 -0.06 -0.33 -0.04 7.38 6.93 3iukB1 PHE 374 HZ -0.09 0.04 -0.21 -0.04 7.32 7.03 3iukB1 THR 375 H 0.09 0.21 0.18 -0.55 8.28 8.21 3iukB1 THR 375 HA -0.04 0.39 1.02 -0.75 4.39 5.00 3iukB1 THR 375 HB -0.04 -0.02 0.14 -0.04 4.32 4.35 3iukB1 THR 375 HG23 0.05 -0.01 -0.08 -0.04 1.22 1.15 3iukB1 THR 376 H -0.10 0.60 0.34 -0.55 8.28 8.57 3iukB1 THR 376 HA -0.42 0.12 0.35 -0.75 4.39 3.68 3iukB1 THR 376 HB -0.37 0.16 0.10 -0.04 4.32 4.18 3iukB1 THR 376 HG23 -0.13 -0.01 -0.07 -0.04 1.22 0.96 3iukB1 TRP 377 H 0.14 0.18 0.09 -0.55 7.97 7.83 3iukB1 TRP 377 HA 0.09 0.02 0.09 -0.75 4.62 4.06 3iukB1 TRP 377 HB2 0.05 0.06 -0.18 -0.04 3.23 3.12 3iukB1 TRP 377 HB3 0.03 -0.03 0.08 -0.04 3.23 3.26 3iukB1 TRP 377 HD1 -0.01 0.05 -0.00 -0.04 7.22 7.22 3iukB1 TRP 377 HE1 0.00 0.02 -0.23 -0.04 10.20 9.95 3iukB1 TRP 377 HE3 0.05 0.40 -0.20 -0.04 7.59 7.80 3iukB1 TRP 377 HZ2 0.00 -0.01 -0.00 -0.04 7.44 7.38 3iukB1 TRP 377 HZ3 0.02 0.10 0.01 -0.04 7.13 7.22 3iukB1 TRP 377 HH2 0.00 -0.03 0.00 -0.04 7.19 7.12 3iukB1 SER 378 H -0.97 0.08 -0.30 -0.55 8.46 6.73 3iukB1 SER 378 HA -0.32 0.22 0.51 -0.75 4.49 4.14 3iukB1 SER 378 HB2 -0.62 0.02 0.14 -0.04 3.95 3.45 3iukB1 SER 378 HB3 -2.08 -0.03 0.06 -0.04 3.93 1.84 3iukB1 GLU 379 H -0.07 0.50 -0.25 -0.55 8.60 8.23 3iukB1 GLU 379 HA -0.03 0.18 1.00 -0.75 4.29 4.69 3iukB1 GLU 379 HB2 0.24 0.08 0.06 -0.04 2.09 2.44 3iukB1 GLU 379 HB3 0.19 -0.03 0.09 -0.04 1.99 2.20 3iukB1 GLU 379 HG2 -0.11 -0.02 -0.10 -0.04 2.34 2.07 3iukB1 GLU 379 HG3 -0.21 0.02 -0.03 -0.04 2.34 2.08 3iukB1 THR 380 H 0.24 0.34 -0.02 -0.55 8.28 8.28 3iukB1 THR 380 HA 0.09 0.05 0.49 -0.75 4.39 4.27 3iukB1 THR 380 HB 0.18 0.10 0.12 -0.04 4.32 4.68 3iukB1 THR 380 HG23 -0.01 0.01 -0.09 -0.04 1.22 1.08 3iukB1 THR 381 H 0.07 0.27 -0.19 -0.55 8.28 7.88 3iukB1 THR 381 HA 0.09 0.09 0.37 -0.75 4.39 4.19 3iukB1 THR 381 HB 0.12 0.15 0.04 -0.04 4.32 4.59 3iukB1 THR 381 HG23 0.02 0.04 -0.09 -0.04 1.22 1.14 3iukB1 THR 382 H -0.02 0.15 -0.46 -0.55 8.28 7.39 3iukB1 THR 382 HA -0.05 0.01 0.39 -0.75 4.39 3.99 3iukB1 THR 382 HB -0.04 0.16 0.11 -0.04 4.32 4.51 3iukB1 THR 382 HG23 -0.12 -0.02 0.02 -0.04 1.22 1.06 3iukB1 VAL 383 H -0.14 0.47 -0.27 -0.55 8.24 7.75 3iukB1 VAL 383 HA -0.09 0.04 0.32 -0.75 4.13 3.65 3iukB1 VAL 383 HB -0.53 0.18 0.14 -0.04 2.12 1.87 3iukB1 VAL 383 HG13 -0.37 -0.01 -0.16 -0.04 0.97 0.39 3iukB1 VAL 383 HG23 -0.19 0.03 -0.06 -0.04 0.95 0.69 3iukB1 PHE 384 H -0.41 0.35 -0.25 -0.55 8.34 7.47 3iukB1 PHE 384 HA -0.12 0.23 0.30 -0.75 4.62 4.27 3iukB1 PHE 384 HB2 -0.07 0.07 0.02 -0.04 3.15 3.12 3iukB1 PHE 384 HB3 -0.15 -0.00 -0.12 -0.04 3.06 2.75 3iukB1 PHE 384 HD2 -0.11 0.11 -0.05 -0.04 7.28 7.19 3iukB1 PHE 384 HE2 -0.09 -0.01 -0.12 -0.04 7.38 7.12 3iukB1 PHE 384 HZ -0.01 -0.03 -0.03 -0.04 7.32 7.21 3iukB1 HIS 385 H 0.12 0.57 -0.14 -0.55 8.41 8.42 3iukB1 HIS 385 HA -0.13 0.08 0.37 -0.75 4.63 4.20 3iukB1 HIS 385 HB2 -0.04 0.05 0.04 -0.04 3.26 3.26 3iukB1 HIS 385 HB3 -0.06 0.06 0.17 -0.04 3.20 3.33 3iukB1 HIS 385 HD2 -0.13 0.05 -0.34 -0.04 6.97 6.50 3iukB1 HIS 385 HE1 0.12 -0.04 -0.07 -0.04 7.75 7.71 3iukB1 GLU 386 H 0.09 0.78 -0.09 -0.55 8.60 8.84 3iukB1 GLU 386 HA 0.02 -0.01 0.45 -0.75 4.29 3.99 3iukB1 GLU 386 HB2 0.10 0.16 -0.05 -0.04 2.09 2.26 3iukB1 GLU 386 HB3 0.24 -0.01 -0.20 -0.04 1.99 1.98 3iukB1 GLU 386 HG2 0.18 -0.07 -0.02 -0.04 2.34 2.39 3iukB1 GLU 386 HG3 0.14 0.06 -0.18 -0.04 2.34 2.32 3iukB1 GLY 387 H -0.01 0.29 -0.57 -0.55 8.43 7.60 3iukB1 GLY 387 HA2 -0.03 0.12 0.63 -0.51 4.01 4.22 3iukB1 GLY 387 HA3 -0.02 0.09 0.30 -0.51 4.01 3.87 3iukB1 VAL 388 H 0.00 0.25 0.10 -0.55 8.24 8.04 3iukB1 VAL 388 HA -0.06 0.04 0.73 -0.75 4.13 4.08 3iukB1 VAL 388 HB -0.02 0.02 0.05 -0.04 2.12 2.13 3iukB1 VAL 388 HG13 -0.14 0.01 -0.28 -0.04 0.97 0.51 3iukB1 VAL 388 HG23 0.08 0.00 -0.18 -0.04 0.95 0.81 3iukB1 PRO 389 HA -0.24 -0.01 0.29 -0.51 4.44 3.98 3iukB1 PRO 389 HB2 -0.40 0.01 0.08 -0.04 2.28 1.93 3iukB1 PRO 389 HB3 -0.43 -0.00 -0.02 -0.04 2.02 1.53 3iukB1 PRO 389 HG2 -0.22 -0.01 -0.07 -0.04 2.03 1.69 3iukB1 PRO 389 HG3 -0.18 0.01 0.01 -0.04 2.03 1.83 3iukB1 PRO 389 HD2 -0.16 0.10 0.04 -0.04 3.68 3.62 3iukB1 PRO 389 HD3 -0.32 0.12 0.31 -0.04 3.65 3.72 3iukB1 GLY 390 H -0.07 0.41 -0.30 -0.55 8.43 7.93 3iukB1 GLY 390 HA2 -0.12 -0.01 0.46 -0.51 4.01 3.82 3iukB1 GLY 390 HA3 -0.18 0.30 0.40 -0.51 4.01 4.02 3iukB1 HIS 391 H -0.22 0.55 0.12 -0.55 8.41 8.31 3iukB1 HIS 391 HA 0.04 -0.06 0.15 -0.75 4.63 4.01 3iukB1 HIS 391 HB2 -0.35 0.36 0.13 -0.04 3.26 3.36 3iukB1 HIS 391 HB3 -0.22 -0.09 -0.01 -0.04 3.20 2.84 3iukB1 HIS 391 HD2 0.24 0.02 0.07 -0.04 6.97 7.27 3iukB1 HIS 391 HE1 0.17 -0.07 -0.09 -0.04 7.75 7.71 3iukB1 HIS 392 H -0.20 0.57 -0.33 -0.55 8.41 7.91 3iukB1 HIS 392 HA -0.46 -0.02 0.30 -0.75 4.63 3.69 3iukB1 HIS 392 HB2 -0.23 0.03 -0.04 -0.04 3.26 2.99 3iukB1 HIS 392 HB3 -0.12 0.02 -0.34 -0.04 3.20 2.71 3iukB1 HIS 392 HD2 -0.02 -0.03 -0.27 -0.04 6.97 6.60 3iukB1 HIS 392 HE1 0.19 -0.07 0.07 -0.04 7.75 7.89 3iukB1 LEU 393 H -0.10 0.30 -0.30 -0.55 8.37 7.73 3iukB1 LEU 393 HA -0.31 0.05 0.29 -0.75 4.35 3.61 3iukB1 LEU 393 HB2 -0.19 0.28 0.01 -0.04 1.64 1.70 3iukB1 LEU 393 HB3 -0.31 -0.04 -0.04 -0.04 1.64 1.22 3iukB1 LEU 393 HG -0.23 -0.08 -0.04 -0.04 1.64 1.25 3iukB1 LEU 393 HD13 -0.95 0.00 -0.06 -0.04 0.93 -0.12 3iukB1 LEU 393 HD23 -0.21 0.01 -0.16 -0.04 0.89 0.49 3iukB1 GLN 394 H -0.14 0.45 -0.29 -0.55 8.47 7.94 3iukB1 GLN 394 HA -0.42 0.04 0.52 -0.75 4.36 3.74 3iukB1 GLN 394 HB2 -1.27 0.03 0.01 -0.04 2.15 0.88 3iukB1 GLN 394 HB3 -0.09 0.03 0.05 -0.04 2.02 1.98 3iukB1 GLN 394 HG2 -0.22 0.01 -0.02 -0.04 2.40 2.13 3iukB1 GLN 394 HG3 -0.27 -0.04 -0.06 -0.04 2.39 1.99 3iukB1 GLN 394 HE21 0.17 -0.03 -0.13 -0.04 6.97 6.95 3iukB1 GLN 394 HE22 0.12 0.02 -0.14 -0.04 7.69 7.64 3iukB1 VAL 395 H -0.00 0.91 0.08 -0.55 8.24 8.68 3iukB1 VAL 395 HA 0.10 -0.00 0.26 -0.75 4.13 3.73 3iukB1 VAL 395 HB 0.29 0.12 0.12 -0.04 2.12 2.61 3iukB1 VAL 395 HG13 0.20 -0.02 -0.08 -0.04 0.97 1.03 3iukB1 VAL 395 HG23 0.20 -0.01 0.04 -0.04 0.95 1.13 3iukB1 ALA 396 H -0.02 0.60 -0.11 -0.55 8.40 8.32 3iukB1 ALA 396 HA 0.12 0.01 0.35 -0.75 4.34 4.06 3iukB1 ALA 396 HB3 -0.01 0.01 0.07 -0.04 1.41 1.43 3iukB1 THR 397 H -0.06 0.46 -0.35 -0.55 8.28 7.79 3iukB1 THR 397 HA 0.06 -0.03 0.48 -0.75 4.39 4.15 3iukB1 THR 397 HB -0.09 0.14 0.15 -0.04 4.32 4.47 3iukB1 THR 397 HG23 -0.00 -0.03 -0.23 -0.04 1.22 0.91 3iukB1 ALA 398 H 0.02 0.57 -0.07 -0.55 8.40 8.37 3iukB1 ALA 398 HA 0.05 0.06 0.43 -0.75 4.34 4.13 3iukB1 ALA 398 HB3 0.05 0.01 0.13 -0.04 1.41 1.55 3iukB1 THR 399 H 0.11 0.60 -0.14 -0.55 8.28 8.30 3iukB1 THR 399 HA 0.07 -0.02 0.40 -0.75 4.39 4.09 3iukB1 THR 399 HB 0.08 0.08 0.14 -0.04 4.32 4.59 3iukB1 THR 399 HG23 -0.09 -0.00 -0.15 -0.04 1.22 0.94 3iukB1 TYR 400 H 0.39 0.65 -0.15 -0.55 8.29 8.63 3iukB1 TYR 400 HA 0.29 -0.02 0.44 -0.75 4.56 4.50 3iukB1 TYR 400 HB2 0.13 0.15 0.16 -0.04 3.06 3.46 3iukB1 TYR 400 HB3 0.04 0.12 0.12 -0.04 2.98 3.22 3iukB1 TYR 400 HD2 -0.40 0.05 -0.04 -0.04 7.15 6.72 3iukB1 TYR 400 HE2 -0.19 -0.06 -0.01 -0.04 6.85 6.55 3iukB1 ARG 401 H 0.14 0.55 -0.36 -0.55 8.46 8.24 3iukB1 ARG 401 HA -0.02 0.02 0.76 -0.75 4.34 4.34 3iukB1 ARG 401 HB2 0.06 0.21 0.12 -0.04 1.90 2.25 3iukB1 ARG 401 HB3 0.03 -0.16 0.19 -0.04 1.80 1.83 3iukB1 ARG 401 HG2 0.14 0.24 0.00 -0.04 1.67 2.01 3iukB1 ARG 401 HG3 0.06 -0.03 0.06 -0.04 1.67 1.72 3iukB1 ARG 401 HD2 0.05 -0.09 0.00 -0.04 3.22 3.15 3iukB1 ARG 401 HD3 0.08 0.04 -0.14 -0.04 3.22 3.16 3iukB1 ARG 402 H 0.03 0.51 -0.39 -0.55 8.46 8.06 3iukB1 ARG 402 HA 0.03 0.06 0.14 -0.75 4.34 3.82 3iukB1 ARG 402 HB2 0.02 -0.10 0.10 -0.04 1.90 1.88 3iukB1 ARG 402 HB3 0.04 0.15 0.19 -0.04 1.80 2.14 3iukB1 ARG 402 HG2 0.03 0.10 0.11 -0.04 1.67 1.87 3iukB1 ARG 402 HG3 0.01 -0.13 -0.13 -0.04 1.67 1.39 3iukB1 ARG 402 HD2 0.04 0.14 0.14 -0.04 3.22 3.50 3iukB1 ARG 402 HD3 0.03 -0.06 0.05 -0.04 3.22 3.19 3iukB1 GLU 403 H -0.02 0.18 -0.23 -0.55 8.60 7.98 3iukB1 GLU 403 HA -0.00 0.07 0.45 -0.75 4.29 4.06 3iukB1 GLU 403 HB2 -0.03 0.02 -0.05 -0.04 2.09 1.99 3iukB1 GLU 403 HB3 -0.02 -0.03 0.06 -0.04 1.99 1.97 3iukB1 GLU 403 HG2 -0.03 0.04 0.03 -0.04 2.34 2.34 3iukB1 GLU 403 HG3 -0.04 -0.01 0.01 -0.04 2.34 2.27 3iukB1 LEU 404 H 0.00 0.53 -0.33 -0.55 8.37 8.03 3iukB1 LEU 404 HA 0.01 0.06 0.68 -0.75 4.35 4.35 3iukB1 LEU 404 HB2 0.01 0.35 0.13 -0.04 1.64 2.09 3iukB1 LEU 404 HB3 0.02 -0.13 0.09 -0.04 1.64 1.57 3iukB1 LEU 404 HG 0.01 -0.11 0.03 -0.04 1.64 1.52 3iukB1 LEU 404 HD13 -0.01 0.00 -0.13 -0.04 0.93 0.75 3iukB1 LEU 404 HD23 0.01 0.01 0.02 -0.04 0.89 0.89 3iukB1 LEU 405 H 0.02 0.55 -0.34 -0.55 8.37 8.06 3iukB1 LEU 405 HA 0.05 -0.02 0.64 -0.75 4.35 4.27 3iukB1 LEU 405 HB2 0.03 0.12 0.08 -0.04 1.64 1.84 3iukB1 LEU 405 HB3 0.05 -0.08 -0.07 -0.04 1.64 1.50 3iukB1 LEU 405 HG 0.03 0.12 -0.17 -0.04 1.64 1.58 3iukB1 LEU 405 HD13 0.03 0.05 -0.17 -0.04 0.93 0.79 3iukB1 LEU 405 HD23 0.04 0.01 -0.18 -0.04 0.89 0.72 3iukB1 ASN 406 H 0.08 0.04 0.16 -0.55 8.53 8.26 3iukB1 ASN 406 HA 0.06 0.19 0.49 -0.75 4.76 4.75 3iukB1 ASN 406 HB2 0.10 -0.06 0.23 -0.04 2.88 3.11 3iukB1 ASN 406 HB3 0.07 0.01 0.17 -0.04 2.79 3.00 3iukB1 ASN 406 HD21 0.14 0.08 0.02 -0.04 7.03 7.22 3iukB1 ASN 406 HD22 0.07 -0.02 0.05 -0.04 7.74 7.81 3iukB1 ASN 407 H 0.11 0.11 0.15 -0.55 8.53 8.35 3iukB1 ASN 407 HA 0.07 0.23 0.32 -0.75 4.76 4.61 3iukB1 ASN 407 HB2 0.10 -0.06 0.12 -0.04 2.88 3.00 3iukB1 ASN 407 HB3 0.07 0.08 0.04 -0.04 2.79 2.94 3iukB1 ASN 407 HD21 0.02 0.03 0.02 -0.04 7.03 7.06 3iukB1 ASN 407 HD22 0.04 -0.00 0.04 -0.04 7.74 7.78 3iukB1 TRP 408 H 0.33 -0.00 -0.21 -0.55 7.97 7.54 3iukB1 TRP 408 HA 0.09 0.12 0.47 -0.75 4.62 4.55 3iukB1 TRP 408 HB2 0.11 0.11 0.04 -0.04 3.23 3.45 3iukB1 TRP 408 HB3 0.07 -0.07 0.02 -0.04 3.23 3.21 3iukB1 TRP 408 HD1 0.18 0.02 -0.05 -0.04 7.22 7.32 3iukB1 TRP 408 HE1 0.23 0.02 -0.09 -0.04 10.20 10.32 3iukB1 TRP 408 HE3 0.03 -0.04 -0.20 -0.04 7.59 7.34 3iukB1 TRP 408 HZ2 0.05 -0.04 -0.07 -0.04 7.44 7.34 3iukB1 TRP 408 HZ3 -0.00 0.05 0.01 -0.04 7.13 7.14 3iukB1 TRP 408 HH2 -0.01 0.05 0.05 -0.04 7.19 7.24 3iukB1 ARG 409 H 0.33 -0.03 -0.26 -0.55 8.46 7.95 3iukB1 ARG 409 HA -0.05 0.06 0.44 -0.75 4.34 4.04 3iukB1 ARG 409 HB2 0.11 0.09 -0.00 -0.04 1.90 2.05 3iukB1 ARG 409 HB3 0.06 0.19 -0.04 -0.04 1.80 1.96 3iukB1 ARG 409 HG2 0.36 -0.20 0.04 -0.04 1.67 1.83 3iukB1 ARG 409 HG3 0.15 -0.07 0.05 -0.04 1.67 1.76 3iukB1 ARG 409 HD2 0.31 0.02 0.00 -0.04 3.22 3.51 3iukB1 ARG 409 HD3 0.26 -0.10 -0.03 -0.04 3.22 3.31 3iukB1 ARG 410 H 0.05 0.27 -0.38 -0.55 8.46 7.84 3iukB1 ARG 410 HA 0.00 0.10 0.26 -0.75 4.34 3.96 3iukB1 ARG 410 HB2 0.02 -0.07 0.06 -0.04 1.90 1.88 3iukB1 ARG 410 HB3 0.01 -0.02 -0.06 -0.04 1.80 1.69 3iukB1 ARG 410 HG2 0.03 -0.05 -0.07 -0.04 1.67 1.54 3iukB1 ARG 410 HG3 0.04 0.33 -0.20 -0.04 1.67 1.81 3iukB1 ARG 410 HD2 0.02 -0.07 0.00 -0.04 3.22 3.13 3iukB1 ARG 410 HD3 0.02 0.30 0.12 -0.04 3.22 3.62 3iukB1 ASN 411 H -0.02 0.33 -0.12 -0.55 8.53 8.17 3iukB1 ASN 411 HA -0.00 0.24 0.61 -0.75 4.76 4.85 3iukB1 ASN 411 HB2 0.03 0.09 0.06 -0.04 2.88 3.02 3iukB1 ASN 411 HB3 -0.00 -0.04 0.04 -0.04 2.79 2.75 3iukB1 ASN 411 HD21 -0.03 -0.02 -0.10 -0.04 7.03 6.84 3iukB1 ASN 411 HD22 -0.03 0.10 -0.10 -0.04 7.74 7.67 3iukB1 VAL 412 H -0.21 0.30 -0.07 -0.55 8.24 7.71 3iukB1 VAL 412 HA -0.06 0.16 0.87 -0.75 4.13 4.35 3iukB1 VAL 412 HB -0.97 0.02 0.19 -0.04 2.12 1.31 3iukB1 VAL 412 HG13 -0.16 -0.03 -0.12 -0.04 0.97 0.62 3iukB1 VAL 412 HG23 0.19 -0.00 -0.14 -0.04 0.95 0.96 3iukB1 CYS 413 H -0.97 0.54 0.16 -0.55 8.50 7.69 3iukB1 CYS 413 HA -0.53 -0.08 0.26 -0.75 4.58 3.47 3iukB1 CYS 413 HB2 -2.51 -0.14 0.06 -0.04 2.97 0.34 3iukB1 CYS 413 HB3 -0.63 0.18 0.22 -0.04 2.97 2.70 3iukB1 TRP 414 H 0.00 0.15 0.19 -0.55 7.97 7.76 3iukB1 TRP 414 HA -0.12 0.09 0.53 -0.75 4.62 4.37 3iukB1 TRP 414 HB2 -0.09 0.18 -0.24 -0.04 3.23 3.04 3iukB1 TRP 414 HB3 -0.06 -0.02 0.02 -0.04 3.23 3.13 3iukB1 TRP 414 HD1 -0.02 0.11 0.00 -0.04 7.22 7.27 3iukB1 TRP 414 HE1 0.05 0.01 -0.06 -0.04 10.20 10.16 3iukB1 TRP 414 HE3 0.02 0.03 -0.19 -0.04 7.59 7.41 3iukB1 TRP 414 HZ2 0.07 0.02 -0.07 -0.04 7.44 7.43 3iukB1 TRP 414 HZ3 0.13 -0.03 -0.04 -0.04 7.13 7.15 3iukB1 TRP 414 HH2 0.09 -0.01 -0.03 -0.04 7.19 7.20 3iukB1 VAL 415 H -0.80 0.22 -0.01 -0.55 8.24 7.09 3iukB1 VAL 415 HA -0.36 0.25 0.87 -0.75 4.13 4.14 3iukB1 VAL 415 HB -0.25 0.04 -0.17 -0.04 2.12 1.71 3iukB1 VAL 415 HG13 -0.15 0.00 -0.38 -0.04 0.97 0.40 3iukB1 VAL 415 HG23 -0.14 0.01 -0.35 -0.04 0.95 0.43 3iukB1 SER 416 H -0.46 0.27 0.17 -0.55 8.46 7.90 3iukB1 SER 416 HA -0.88 0.05 0.41 -0.75 4.49 3.31 3iukB1 SER 416 HB2 0.13 0.05 0.14 -0.04 3.95 4.23 3iukB1 SER 416 HB3 -0.00 0.11 0.25 -0.04 3.93 4.25 3iukB1 GLY 417 H -0.15 0.68 0.09 -0.55 8.43 8.50 3iukB1 GLY 417 HA2 -0.05 0.12 0.44 -0.51 4.01 4.01 3iukB1 GLY 417 HA3 -0.03 0.02 0.42 -0.51 4.01 3.91 3iukB1 HIS 418 H -0.08 0.26 -0.37 -0.55 8.41 7.68 3iukB1 HIS 418 HA 0.19 0.06 0.53 -0.75 4.63 4.65 3iukB1 HIS 418 HB2 -0.11 0.20 0.15 -0.04 3.26 3.45 3iukB1 HIS 418 HB3 -0.22 0.09 0.18 -0.04 3.20 3.21 3iukB1 HIS 418 HD2 -0.12 -0.02 -0.01 -0.04 6.97 6.78 3iukB1 HIS 418 HE1 0.06 0.03 -0.24 -0.04 7.75 7.55 3iukB1 GLY 419 H -0.05 0.34 -0.01 -0.55 8.43 8.16 3iukB1 GLY 419 HA2 0.24 0.11 0.29 -0.51 4.01 4.14 3iukB1 GLY 419 HA3 0.23 0.07 0.26 -0.51 4.01 4.06 3iukB1 GLU 420 H 0.04 0.68 0.04 -0.55 8.60 8.82 3iukB1 GLU 420 HA 0.22 0.10 0.55 -0.75 4.29 4.41 3iukB1 GLU 420 HB2 -0.19 0.03 0.01 -0.04 2.09 1.89 3iukB1 GLU 420 HB3 0.11 -0.06 0.06 -0.04 1.99 2.06 3iukB1 GLU 420 HG2 0.04 0.09 0.10 -0.04 2.34 2.53 3iukB1 GLU 420 HG3 -0.42 -0.06 -0.02 -0.04 2.34 1.80 3iukB1 GLY 421 H 0.13 0.29 -0.31 -0.55 8.43 8.01 3iukB1 GLY 421 HA2 0.16 0.08 0.35 -0.51 4.01 4.10 3iukB1 GLY 421 HA3 0.32 0.13 0.16 -0.51 4.01 4.11 3iukB1 TRP 422 H 0.16 0.42 -0.36 -0.55 7.97 7.64 3iukB1 TRP 422 HA -1.17 -0.00 0.48 -0.75 4.62 3.17 3iukB1 TRP 422 HB2 -0.79 0.04 0.08 -0.04 3.23 2.52 3iukB1 TRP 422 HB3 -0.26 0.09 0.12 -0.04 3.23 3.14 3iukB1 TRP 422 HD1 -0.19 -0.02 -0.30 -0.04 7.22 6.66 3iukB1 TRP 422 HE1 -0.25 0.49 0.26 -0.04 10.20 10.65 3iukB1 TRP 422 HE3 -3.22 -0.02 -0.01 -0.04 7.59 4.30 3iukB1 TRP 422 HZ2 -0.14 0.10 0.01 -0.04 7.44 7.38 3iukB1 TRP 422 HZ3 -0.93 -0.04 -0.05 -0.04 7.13 6.08 3iukB1 TRP 422 HH2 -0.30 -0.03 -0.03 -0.04 7.19 6.79 3iukB1 ALA 423 H -0.08 0.46 -0.16 -0.55 8.40 8.08 3iukB1 ALA 423 HA -0.52 0.03 0.41 -0.75 4.34 3.50 3iukB1 ALA 423 HB3 -0.90 0.02 0.13 -0.04 1.41 0.62 3iukB1 LEU 424 H -0.14 0.49 -0.27 -0.55 8.37 7.89 3iukB1 LEU 424 HA -0.02 0.05 0.57 -0.75 4.35 4.20 3iukB1 LEU 424 HB2 0.07 0.15 0.11 -0.04 1.64 1.93 3iukB1 LEU 424 HB3 0.07 -0.06 -0.06 -0.04 1.64 1.55 3iukB1 LEU 424 HG 0.13 -0.01 -0.06 -0.04 1.64 1.67 3iukB1 LEU 424 HD13 0.30 0.03 -0.09 -0.04 0.93 1.12 3iukB1 LEU 424 HD23 0.19 0.00 -0.28 -0.04 0.89 0.76 3iukB1 TYR 425 H -0.22 0.62 -0.05 -0.55 8.29 8.10 3iukB1 TYR 425 HA -0.21 -0.03 0.54 -0.75 4.56 4.10 3iukB1 TYR 425 HB2 -0.26 -0.03 0.13 -0.04 3.06 2.85 3iukB1 TYR 425 HB3 -0.97 0.15 0.22 -0.04 2.98 2.34 3iukB1 TYR 425 HD2 -0.80 0.05 -0.18 -0.04 7.15 6.18 3iukB1 TYR 425 HE2 0.01 -0.01 -0.10 -0.04 6.85 6.71 3iukB1 ALA 426 H -0.74 0.60 -0.28 -0.55 8.40 7.44 3iukB1 ALA 426 HA -0.50 -0.03 0.25 -0.75 4.34 3.31 3iukB1 ALA 426 HB3 -0.52 0.07 -0.18 -0.04 1.41 0.73 3iukB1 GLU 427 H -0.21 0.37 -0.25 -0.55 8.60 7.97 3iukB1 GLU 427 HA -0.02 0.03 0.39 -0.75 4.29 3.93 3iukB1 GLU 427 HB2 -0.01 0.04 0.08 -0.04 2.09 2.17 3iukB1 GLU 427 HB3 0.05 -0.03 -0.03 -0.04 1.99 1.94 3iukB1 GLU 427 HG2 0.12 0.03 -0.01 -0.04 2.34 2.44 3iukB1 GLU 427 HG3 0.03 0.27 0.04 -0.04 2.34 2.64 3iukB1 GLN 428 H -0.18 0.53 -0.18 -0.55 8.47 8.10 3iukB1 GLN 428 HA -0.08 0.01 0.47 -0.75 4.36 4.01 3iukB1 GLN 428 HB2 -0.07 -0.04 0.07 -0.04 2.15 2.06 3iukB1 GLN 428 HB3 -0.25 0.11 0.13 -0.04 2.02 1.96 3iukB1 GLN 428 HG2 -0.07 -0.07 -0.07 -0.04 2.40 2.15 3iukB1 GLN 428 HG3 -0.13 -0.01 -0.25 -0.04 2.39 1.96 3iukB1 GLN 428 HE21 0.01 -0.02 -0.03 -0.04 6.97 6.88 3iukB1 GLN 428 HE22 -0.03 -0.02 -0.05 -0.04 7.69 7.55 3iukB1 LEU 429 H -0.43 0.74 -0.11 -0.55 8.37 8.02 3iukB1 LEU 429 HA -0.24 -0.05 0.31 -0.75 4.35 3.61 3iukB1 LEU 429 HB2 -0.55 0.00 0.03 -0.04 1.64 1.08 3iukB1 LEU 429 HB3 -0.31 0.21 0.10 -0.04 1.64 1.59 3iukB1 LEU 429 HG -0.15 -0.05 0.04 -0.04 1.64 1.45 3iukB1 LEU 429 HD13 -0.12 -0.03 -0.01 -0.04 0.93 0.74 3iukB1 LEU 429 HD23 0.08 -0.00 -0.03 -0.04 0.89 0.90 3iukB1 LEU 431 HA -0.07 -0.20 0.32 -0.75 4.35 3.65 3iukB1 LEU 431 HB2 -0.05 0.05 0.10 -0.04 1.64 1.70 3iukB1 LEU 431 HB3 -0.07 0.19 0.11 -0.04 1.64 1.84 3iukB1 LEU 431 HG -0.09 -0.04 -0.29 -0.04 1.64 1.18 3iukB1 LEU 431 HD13 -0.38 -0.03 -0.01 -0.04 0.93 0.47 3iukB1 LEU 431 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 3iukB1 GLU 432 H -0.09 0.72 -0.60 -0.55 8.60 8.09 3iukB1 GLU 432 HA -0.05 -0.02 0.43 -0.75 4.29 3.90 3iukB1 GLU 432 HB2 -0.09 0.11 0.09 -0.04 2.09 2.15 3iukB1 GLU 432 HB3 -0.05 -0.10 0.03 -0.04 1.99 1.82 3iukB1 GLU 432 HG2 -0.04 -0.10 0.01 -0.04 2.34 2.17 3iukB1 GLU 432 HG3 -0.07 0.19 0.01 -0.04 2.34 2.43 3iukB1 LEU 433 H -0.04 0.61 0.16 -0.55 8.37 8.55 3iukB1 LEU 433 HA -0.03 0.09 0.72 -0.75 4.35 4.38 3iukB1 LEU 433 HB2 0.17 0.03 -0.04 -0.04 1.64 1.76 3iukB1 LEU 433 HB3 0.13 -0.05 0.09 -0.04 1.64 1.76 3iukB1 LEU 433 HG -0.12 0.20 0.03 -0.04 1.64 1.72 3iukB1 LEU 433 HD13 -0.16 -0.02 -0.03 -0.04 0.93 0.68 3iukB1 LEU 433 HD23 -0.17 -0.01 -0.03 -0.04 0.89 0.64 3iukB1 GLY 434 H -0.04 0.42 -0.35 -0.55 8.43 7.92 3iukB1 GLY 434 HA2 -0.07 0.06 0.20 -0.51 4.01 3.68 3iukB1 GLY 434 HA3 -0.14 0.11 0.41 -0.51 4.01 3.89 3iukB1 TYR 435 H 0.09 0.18 -0.14 -0.55 8.29 7.87 3iukB1 TYR 435 HA 0.01 0.13 0.50 -0.75 4.56 4.44 3iukB1 TYR 435 HB2 -0.26 0.10 -0.07 -0.04 3.06 2.80 3iukB1 TYR 435 HB3 -0.03 -0.01 0.03 -0.04 2.98 2.93 3iukB1 TYR 435 HD2 -0.08 -0.04 -0.16 -0.04 7.15 6.83 3iukB1 TYR 435 HE2 -0.04 -0.01 -0.12 -0.04 6.85 6.64 3iukB1 LEU 436 H 0.03 0.14 -0.33 -0.55 8.37 7.66 3iukB1 LEU 436 HA 0.16 0.13 0.73 -0.75 4.35 4.61 3iukB1 LEU 436 HB2 -0.10 0.03 0.05 -0.04 1.64 1.59 3iukB1 LEU 436 HB3 0.05 0.02 -0.07 -0.04 1.64 1.60 3iukB1 LEU 436 HG 0.15 -0.08 -0.24 -0.04 1.64 1.43 3iukB1 LEU 436 HD13 0.08 0.04 -0.02 -0.04 0.93 0.99 3iukB1 LEU 436 HD23 0.31 0.05 -0.26 -0.04 0.89 0.96 3iukB1 LYS 437 H 0.05 0.22 -0.32 -0.55 8.42 7.81 3iukB1 LYS 437 HA 0.02 0.14 0.45 -0.75 4.32 4.18 3iukB1 LYS 437 HB2 0.02 0.01 0.04 -0.04 1.87 1.89 3iukB1 LYS 437 HB3 0.02 -0.04 0.00 -0.04 1.79 1.73 3iukB1 LYS 437 HG2 -0.02 -0.00 -0.06 -0.04 1.46 1.34 3iukB1 LYS 437 HG3 -0.04 0.26 -0.02 -0.04 1.46 1.62 3iukB1 LYS 437 HD2 -0.01 -0.06 0.01 -0.04 1.69 1.59 3iukB1 LYS 437 HD3 -0.03 -0.00 0.01 -0.04 1.68 1.61 3iukB1 LYS 437 HE2 -0.06 0.20 0.07 -0.04 2.99 3.16 3iukB1 LYS 437 HE3 -0.02 -0.07 0.01 -0.04 2.99 2.87 3iukB1 ASP 438 H 0.09 0.07 -0.10 -0.55 8.40 7.91 3iukB1 ASP 438 HA 0.07 0.13 0.54 -0.75 4.63 4.61 3iukB1 ASP 438 HB2 0.10 0.06 0.11 -0.04 2.71 2.95 3iukB1 ASP 438 HB3 0.14 -0.02 0.11 -0.04 2.70 2.89 3iukB1 PRO 439 HA 0.12 0.15 0.29 -0.51 4.44 4.48 3iukB1 PRO 439 HB2 -0.04 0.02 -0.11 -0.04 2.28 2.10 3iukB1 PRO 439 HB3 0.00 0.05 0.04 -0.04 2.02 2.07 3iukB1 PRO 439 HG2 -0.01 -0.00 0.04 -0.04 2.03 2.02 3iukB1 PRO 439 HG3 0.01 0.13 0.02 -0.04 2.03 2.14 3iukB1 PRO 439 HD2 0.04 -0.01 0.25 -0.04 3.68 3.92 3iukB1 PRO 439 HD3 0.05 0.31 0.28 -0.04 3.65 4.25 3iukB1 GLY 440 H 0.02 0.06 -0.20 -0.55 8.43 7.76 3iukB1 GLY 440 HA2 -0.18 0.08 0.46 -0.51 4.01 3.87 3iukB1 GLY 440 HA3 0.04 -0.06 0.25 -0.51 4.01 3.73 3iukB1 ASP 441 H 0.20 -0.02 -0.23 -0.55 8.40 7.80 3iukB1 ASP 441 HA 0.30 0.15 0.47 -0.75 4.63 4.80 3iukB1 ASP 441 HB2 0.20 0.06 0.07 -0.04 2.71 2.99 3iukB1 ASP 441 HB3 0.23 0.02 0.02 -0.04 2.70 2.92 3iukB1 HIS 442 H 0.25 0.40 -0.34 -0.55 8.41 8.17 3iukB1 HIS 442 HA 0.11 -0.01 0.23 -0.75 4.63 4.21 3iukB1 HIS 442 HB2 0.07 0.25 0.00 -0.04 3.26 3.54 3iukB1 HIS 442 HB3 0.05 0.07 0.11 -0.04 3.20 3.38 3iukB1 HIS 442 HD2 0.03 -0.02 -0.00 -0.04 6.97 6.93 3iukB1 HIS 442 HE1 0.03 -0.06 0.01 -0.04 7.75 7.69 3iukB1 GLY 444 HA2 0.26 -0.19 0.25 -0.51 4.01 3.83 3iukB1 GLY 444 HA3 0.23 0.09 0.25 -0.51 4.01 4.07 3iukB1 LEU 446 HA 0.08 -0.13 0.36 -0.75 4.35 3.91 3iukB1 LEU 446 HB2 0.07 0.03 -0.05 -0.04 1.64 1.65 3iukB1 LEU 446 HB3 0.04 -0.09 -0.03 -0.04 1.64 1.53 3iukB1 LEU 446 HG 0.21 0.30 0.16 -0.04 1.64 2.26 3iukB1 LEU 446 HD13 -0.18 -0.03 -0.16 -0.04 0.93 0.52 3iukB1 LEU 446 HD23 0.10 -0.03 0.06 -0.04 0.89 0.98 3iukB1 ASP 447 H 0.12 0.32 -0.75 -0.55 8.40 7.55 3iukB1 ASP 447 HA 0.04 -0.03 0.41 -0.75 4.63 4.31 3iukB1 ASP 447 HB2 0.08 0.21 0.18 -0.04 2.71 3.14 3iukB1 ASP 447 HB3 0.04 -0.07 0.05 -0.04 2.70 2.67 3iukB1 GLY 448 H 0.03 0.53 0.20 -0.55 8.43 8.64 3iukB1 GLY 448 HA2 -0.05 0.03 0.40 -0.51 4.01 3.88 3iukB1 GLY 448 HA3 -0.03 0.04 0.33 -0.51 4.01 3.84 3iukB1 GLN 449 H 0.03 0.16 -0.22 -0.55 8.47 7.90 3iukB1 GLN 449 HA 0.03 -0.02 0.35 -0.75 4.36 3.98 3iukB1 GLN 449 HB2 0.04 0.13 0.12 -0.04 2.15 2.41 3iukB1 GLN 449 HB3 0.03 -0.09 -0.05 -0.04 2.02 1.88 3iukB1 GLN 449 HG2 0.05 -0.01 -0.03 -0.04 2.40 2.37 3iukB1 GLN 449 HG3 0.06 0.08 -0.00 -0.04 2.39 2.48 3iukB1 GLN 449 HE21 0.09 -0.07 -0.06 -0.04 6.97 6.89 3iukB1 GLN 449 HE22 0.07 0.01 -0.08 -0.04 7.69 7.66 3iukB1 ARG 450 H 0.01 0.74 -0.12 -0.55 8.46 8.54 3iukB1 ARG 450 HA -0.02 -0.10 0.39 -0.75 4.34 3.85 3iukB1 ARG 450 HB2 0.01 -0.03 0.06 -0.04 1.90 1.89 3iukB1 ARG 450 HB3 -0.01 0.24 0.20 -0.04 1.80 2.19 3iukB1 ARG 450 HG2 -0.08 0.16 0.17 -0.04 1.67 1.88 3iukB1 ARG 450 HG3 -0.04 -0.16 0.13 -0.04 1.67 1.56 3iukB1 ARG 450 HD2 0.03 -0.07 -0.02 -0.04 3.22 3.13 3iukB1 ARG 450 HD3 0.01 0.04 0.04 -0.04 3.22 3.27 3iukB1 ARG 452 HA -0.09 -0.16 0.36 -0.75 4.34 3.69 3iukB1 ARG 452 HB2 0.02 0.13 0.10 -0.04 1.90 2.11 3iukB1 ARG 452 HB3 0.05 -0.23 0.05 -0.04 1.80 1.63 3iukB1 ARG 452 HG2 -0.32 -0.10 0.09 -0.04 1.67 1.29 3iukB1 ARG 452 HG3 -0.13 0.16 0.16 -0.04 1.67 1.82 3iukB1 ARG 452 HD2 0.01 0.08 -0.08 -0.04 3.22 3.19 3iukB1 ARG 452 HD3 0.06 -0.12 -0.04 -0.04 3.22 3.08 3iukB1 ALA 453 H -0.03 0.84 -0.59 -0.55 8.40 8.08 3iukB1 ALA 453 HA -0.03 -0.07 0.62 -0.75 4.34 4.11 3iukB1 ALA 453 HB3 -0.08 0.03 0.07 -0.04 1.41 1.39 3iukB1 ALA 454 H -0.07 0.87 0.37 -0.55 8.40 9.02 3iukB1 ALA 454 HA 0.10 -0.03 0.46 -0.75 4.34 4.11 3iukB1 ALA 454 HB3 -0.34 0.03 0.01 -0.04 1.41 1.07 3iukB1 ARG 455 H -0.07 0.27 -0.41 -0.55 8.46 7.70 3iukB1 ARG 455 HA -0.22 -0.01 0.31 -0.75 4.34 3.67 3iukB1 ARG 455 HB2 -0.09 0.31 0.05 -0.04 1.90 2.13 3iukB1 ARG 455 HB3 -0.22 -0.14 -0.23 -0.04 1.80 1.16 3iukB1 ARG 455 HG2 -0.64 -0.08 -0.03 -0.04 1.67 0.88 3iukB1 ARG 455 HG3 -0.16 0.06 -0.02 -0.04 1.67 1.50 3iukB1 ARG 455 HD2 -0.24 0.08 0.08 -0.04 3.22 3.10 3iukB1 ARG 455 HD3 -0.20 -0.02 0.08 -0.04 3.22 3.04 3iukB1 VAL 456 H 0.04 0.47 -0.32 -0.55 8.24 7.88 3iukB1 VAL 456 HA 0.12 -0.05 0.42 -0.75 4.13 3.86 3iukB1 VAL 456 HB 0.07 0.20 0.22 -0.04 2.12 2.58 3iukB1 VAL 456 HG13 0.27 -0.03 -0.09 -0.04 0.97 1.08 3iukB1 VAL 456 HG23 0.24 0.06 0.11 -0.04 0.95 1.33 3iukB1 VAL 457 H 0.07 0.49 -0.11 -0.55 8.24 8.14 3iukB1 VAL 457 HA 0.10 -0.01 0.30 -0.75 4.13 3.76 3iukB1 VAL 457 HB 0.12 0.13 0.11 -0.04 2.12 2.44 3iukB1 VAL 457 HG13 -0.20 -0.01 -0.14 -0.04 0.97 0.58 3iukB1 VAL 457 HG23 -0.00 0.05 -0.13 -0.04 0.95 0.82 3iukB1 PHE 458 H 0.15 0.70 -0.10 -0.55 8.34 8.53 3iukB1 PHE 458 HA -0.82 -0.01 0.36 -0.75 4.62 3.39 3iukB1 PHE 458 HB2 0.07 0.05 0.03 -0.04 3.15 3.26 3iukB1 PHE 458 HB3 -0.05 0.09 0.04 -0.04 3.06 3.09 3iukB1 PHE 458 HD2 0.04 0.06 -0.25 -0.04 7.28 7.09 3iukB1 PHE 458 HE2 0.24 -0.04 -0.25 -0.04 7.38 7.29 3iukB1 PHE 458 HZ 0.10 0.01 -0.05 -0.04 7.32 7.34 3iukB1 ASP 459 H 0.11 0.59 -0.25 -0.55 8.40 8.30 3iukB1 ASP 459 HA 0.33 0.04 0.23 -0.75 4.63 4.48 3iukB1 ASP 459 HB2 0.09 0.21 0.14 -0.04 2.71 3.10 3iukB1 ASP 459 HB3 0.18 -0.01 0.09 -0.04 2.70 2.92 3iukB1 ILE 460 H -0.00 0.52 -0.05 -0.55 8.25 8.17 3iukB1 ILE 460 HA -0.56 0.02 0.51 -0.75 4.18 3.39 3iukB1 ILE 460 HB 0.09 0.12 0.05 -0.04 1.89 2.10 3iukB1 ILE 460 HG12 -0.09 -0.06 -0.03 -0.04 1.49 1.27 3iukB1 ILE 460 HG13 0.09 0.08 0.08 -0.04 1.21 1.41 3iukB1 ILE 460 HG23 -0.18 -0.00 -0.15 -0.04 0.93 0.56 3iukB1 ILE 460 HD13 0.17 0.00 -0.08 -0.04 0.88 0.94 3iukB1 GLY 461 H -0.23 0.53 -0.15 -0.55 8.43 8.03 3iukB1 GLY 461 HA2 -0.55 -0.05 0.38 -0.51 4.01 3.28 3iukB1 GLY 461 HA3 -0.66 0.19 0.25 -0.51 4.01 3.28 3iukB1 VAL 462 H -0.73 0.66 -0.17 -0.55 8.24 7.45 3iukB1 VAL 462 HA -0.27 0.04 0.42 -0.75 4.13 3.57 3iukB1 VAL 462 HB -0.85 0.16 0.10 -0.04 2.12 1.49 3iukB1 VAL 462 HG13 -0.44 -0.03 -0.22 -0.04 0.97 0.24 3iukB1 VAL 462 HG23 -1.27 -0.01 -0.05 -0.04 0.95 -0.42 3iukB1 HIS 463 H -0.29 0.47 -0.08 -0.55 8.41 7.97 3iukB1 HIS 463 HA -0.09 -0.06 0.51 -0.75 4.63 4.24 3iukB1 HIS 463 HB2 -0.26 0.31 0.23 -0.04 3.26 3.50 3iukB1 HIS 463 HB3 -0.01 -0.09 0.06 -0.04 3.20 3.12 3iukB1 HIS 463 HD2 0.18 0.06 0.16 -0.04 6.97 7.33 3iukB1 HIS 463 HE1 0.06 0.50 0.21 -0.04 7.75 8.48 3iukB1 LEU 464 H -0.22 0.56 -0.27 -0.55 8.37 7.90 3iukB1 LEU 464 HA -0.07 0.04 0.81 -0.75 4.35 4.37 3iukB1 LEU 464 HB2 -0.23 0.25 0.05 -0.04 1.64 1.67 3iukB1 LEU 464 HB3 -0.12 -0.03 0.06 -0.04 1.64 1.50 3iukB1 LEU 464 HG -0.08 -0.09 -0.00 -0.04 1.64 1.43 3iukB1 LEU 464 HD13 -0.30 0.01 -0.24 -0.04 0.93 0.37 3iukB1 LEU 464 HD23 -0.10 -0.01 -0.06 -0.04 0.89 0.67 3iukB1 GLU 465 H -0.10 0.25 -0.51 -0.55 8.60 7.69 3iukB1 GLU 465 HA 0.02 0.12 0.40 -0.75 4.29 4.07 3iukB1 GLU 465 HB2 -0.02 0.07 -0.06 -0.04 2.09 2.04 3iukB1 GLU 465 HB3 -0.00 -0.05 0.19 -0.04 1.99 2.09 3iukB1 GLU 465 HG2 -0.03 0.25 0.08 -0.04 2.34 2.59 3iukB1 GLU 465 HG3 -0.02 -0.05 -0.22 -0.04 2.34 2.01 3iukB1 LEU 466 H -0.04 0.37 0.02 -0.55 8.37 8.18 3iukB1 LEU 466 HA -0.05 0.14 0.57 -0.75 4.35 4.25 3iukB1 LEU 466 HB2 -0.39 -0.06 0.02 -0.04 1.64 1.18 3iukB1 LEU 466 HB3 -0.26 0.05 0.08 -0.04 1.64 1.46 3iukB1 LEU 466 HG -0.27 -0.01 -0.16 -0.04 1.64 1.17 3iukB1 LEU 466 HD13 -0.60 -0.04 -0.14 -0.04 0.93 0.11 3iukB1 LEU 466 HD23 -0.10 0.02 -0.10 -0.04 0.89 0.66 3iukB1 PRO 467 HA -0.10 0.16 0.53 -0.51 4.44 4.51 3iukB1 PRO 467 HB2 0.04 -0.02 -0.00 -0.04 2.28 2.25 3iukB1 PRO 467 HB3 -0.03 0.04 0.02 -0.04 2.02 2.02 3iukB1 PRO 467 HG2 0.02 -0.01 0.05 -0.04 2.03 2.06 3iukB1 PRO 467 HG3 -0.01 0.04 0.03 -0.04 2.03 2.05 3iukB1 PRO 467 HD2 0.03 0.05 0.17 -0.04 3.68 3.89 3iukB1 PRO 467 HD3 -0.02 0.14 0.19 -0.04 3.65 3.93 3iukB1 VAL 468 H -0.38 0.58 0.10 -0.55 8.24 7.99 3iukB1 VAL 468 HA -0.82 0.03 0.32 -0.75 4.13 2.90 3iukB1 VAL 468 HB -0.44 -0.03 -0.51 -0.04 2.12 1.11 3iukB1 VAL 468 HG13 -0.79 0.05 -0.41 -0.04 0.97 -0.23 3iukB1 VAL 468 HG23 -1.29 -0.03 -0.42 -0.04 0.95 -0.82 3iukB1 PRO 469 HA 0.03 0.07 0.46 -0.51 4.44 4.49 3iukB1 PRO 469 HB2 0.29 -0.09 -0.02 -0.04 2.28 2.42 3iukB1 PRO 469 HB3 0.11 0.02 0.08 -0.04 2.02 2.20 3iukB1 PRO 469 HG2 0.36 0.03 0.04 -0.04 2.03 2.42 3iukB1 PRO 469 HG3 0.18 0.09 0.03 -0.04 2.03 2.29 3iukB1 PRO 469 HD2 0.28 0.04 0.08 -0.04 3.68 4.04 3iukB1 PRO 469 HD3 0.37 0.16 0.15 -0.04 3.65 4.29 3iukB1 GLU 470 H -0.04 0.11 0.15 -0.55 8.60 8.27 3iukB1 GLU 470 HA -0.08 0.26 0.40 -0.75 4.29 4.11 3iukB1 GLU 470 HB2 -0.11 -0.06 0.13 -0.04 2.09 2.01 3iukB1 GLU 470 HB3 -0.09 0.03 0.05 -0.04 1.99 1.94 3iukB1 GLU 470 HG2 -0.05 0.02 0.14 -0.04 2.34 2.42 3iukB1 GLU 470 HG3 -0.05 -0.01 0.09 -0.04 2.34 2.33 3iukB1 ARG 471 H -0.28 0.04 -0.23 -0.55 8.46 7.44 3iukB1 ARG 471 HA -0.40 0.05 0.20 -0.75 4.34 3.44 3iukB1 ARG 471 HB2 -0.55 -0.05 0.07 -0.04 1.90 1.33 3iukB1 ARG 471 HB3 -1.55 0.00 -0.01 -0.04 1.80 0.20 3iukB1 ARG 471 HG2 -2.29 0.05 -0.12 -0.04 1.67 -0.73 3iukB1 ARG 471 HG3 -0.71 -0.00 0.07 -0.04 1.67 0.97 3iukB1 ARG 471 HD2 -0.42 -0.04 0.00 -0.04 3.22 2.72 3iukB1 ARG 471 HD3 -0.73 0.01 -0.04 -0.04 3.22 2.43 3iukB1 TRP 472 H -0.08 0.35 -0.45 -0.55 7.97 7.24 3iukB1 TRP 472 HA 0.12 0.16 0.56 -0.75 4.62 4.71 3iukB1 TRP 472 HB2 -0.01 0.04 -0.04 -0.04 3.23 3.17 3iukB1 TRP 472 HB3 0.33 -0.03 0.04 -0.04 3.23 3.53 3iukB1 TRP 472 HD1 0.14 -0.02 -0.04 -0.04 7.22 7.26 3iukB1 TRP 472 HE1 0.22 0.01 -0.04 -0.04 10.20 10.35 3iukB1 TRP 472 HE3 0.25 0.03 -0.05 -0.04 7.59 7.77 3iukB1 TRP 472 HZ2 0.10 -0.00 -0.08 -0.04 7.44 7.41 3iukB1 TRP 472 HZ3 0.05 0.02 -0.04 -0.04 7.13 7.12 3iukB1 TRP 472 HH2 0.02 0.04 -0.06 -0.04 7.19 7.14 3iukB1 GLY 473 H -0.03 0.40 -0.14 -0.55 8.43 8.11 3iukB1 GLY 473 HA2 -0.03 -0.00 0.14 -0.51 4.01 3.61 3iukB1 GLY 473 HA3 -0.08 0.06 0.72 -0.51 4.01 4.19 3iukB1 THR 474 H -0.12 0.21 0.13 -0.55 8.28 7.95 3iukB1 THR 474 HA -0.11 0.22 0.71 -0.75 4.39 4.46 3iukB1 THR 474 HB -0.06 -0.08 0.10 -0.04 4.32 4.24 3iukB1 THR 474 HG23 -0.05 0.01 -0.22 -0.04 1.22 0.92 3iukB1 GLY 475 H -0.08 0.10 0.12 -0.55 8.43 8.03 3iukB1 GLY 475 HA2 -0.07 0.02 0.33 -0.51 4.01 3.78 3iukB1 GLY 475 HA3 -0.08 0.04 0.52 -0.51 4.01 3.98 3iukB1 THR 476 H -0.08 0.13 0.19 -0.55 8.28 7.98 3iukB1 THR 476 HA -0.11 0.16 0.50 -0.75 4.39 4.19 3iukB1 THR 476 HB -0.02 -0.06 0.03 -0.04 4.32 4.23 3iukB1 THR 476 HG23 0.01 0.11 -0.11 -0.04 1.22 1.19 3iukB1 TRP 477 H 0.00 0.68 0.10 -0.55 7.97 8.21 3iukB1 TRP 477 HA -0.05 -0.02 0.46 -0.75 4.62 4.25 3iukB1 TRP 477 HB2 -0.17 0.13 -0.06 -0.04 3.23 3.10 3iukB1 TRP 477 HB3 -0.19 -0.07 -0.22 -0.04 3.23 2.71 3iukB1 TRP 477 HD1 -0.20 0.06 -0.21 -0.04 7.22 6.83 3iukB1 TRP 477 HE1 0.17 0.04 -0.18 -0.04 10.20 10.19 3iukB1 TRP 477 HE3 -0.07 -0.08 -0.09 -0.04 7.59 7.31 3iukB1 TRP 477 HZ2 -0.39 -0.01 -0.10 -0.04 7.44 6.90 3iukB1 TRP 477 HZ3 0.00 0.11 -0.43 -0.04 7.13 6.77 3iukB1 TRP 477 HH2 -0.89 0.03 -0.09 -0.04 7.19 6.20 3iukB1 THR 478 H 0.29 0.12 0.27 -0.55 8.28 8.41 3iukB1 THR 478 HA 0.08 0.27 0.74 -0.75 4.39 4.73 3iukB1 THR 478 HB 0.09 -0.00 0.17 -0.04 4.32 4.53 3iukB1 THR 478 HG23 0.05 0.09 -0.08 -0.04 1.22 1.24 3iukB1 PRO 479 HA 0.21 0.12 0.46 -0.51 4.44 4.72 3iukB1 PRO 479 HB2 0.22 0.03 0.11 -0.04 2.28 2.61 3iukB1 PRO 479 HB3 0.16 0.09 0.11 -0.04 2.02 2.34 3iukB1 PRO 479 HG2 0.04 0.05 0.16 -0.04 2.03 2.23 3iukB1 PRO 479 HG3 -0.03 0.08 0.09 -0.04 2.03 2.13 3iukB1 PRO 479 HD2 0.07 0.12 0.27 -0.04 3.68 4.09 3iukB1 PRO 479 HD3 0.02 0.22 0.21 -0.04 3.65 4.07 3iukB1 GLU 480 H 0.18 0.14 -0.11 -0.55 8.60 8.27 3iukB1 GLU 480 HA 0.18 0.09 0.45 -0.75 4.29 4.25 3iukB1 GLU 480 HB2 0.11 0.01 0.11 -0.04 2.09 2.29 3iukB1 GLU 480 HB3 0.12 0.00 0.05 -0.04 1.99 2.11 3iukB1 GLU 480 HG2 0.10 0.02 -0.05 -0.04 2.34 2.36 3iukB1 GLU 480 HG3 0.05 0.01 0.05 -0.04 2.34 2.41 3iukB1 LYS 481 H 0.21 0.07 -0.12 -0.55 8.42 8.02 3iukB1 LYS 481 HA 0.23 0.10 0.61 -0.75 4.32 4.51 3iukB1 LYS 481 HB2 0.31 -0.14 0.17 -0.04 1.87 2.17 3iukB1 LYS 481 HB3 0.17 0.10 -0.01 -0.04 1.79 2.00 3iukB1 LYS 481 HG2 0.06 0.05 0.07 -0.04 1.46 1.59 3iukB1 LYS 481 HG3 0.09 -0.10 0.06 -0.04 1.46 1.47 3iukB1 LYS 481 HD2 -0.01 -0.01 0.08 -0.04 1.69 1.72 3iukB1 LYS 481 HD3 -0.17 0.07 -0.03 -0.04 1.68 1.50 3iukB1 LYS 481 HE2 -0.04 -0.03 0.03 -0.04 2.99 2.90 3iukB1 LYS 481 HE3 0.01 -0.09 0.02 -0.04 2.99 2.89 3iukB1 GLY 482 H 0.41 0.55 -0.13 -0.55 8.43 8.71 3iukB1 GLY 482 HA2 0.36 0.02 0.43 -0.51 4.01 4.31 3iukB1 GLY 482 HA3 0.29 0.07 0.30 -0.51 4.01 4.16 3iukB1 PHE 483 H 0.39 0.42 -0.16 -0.55 8.34 8.44 3iukB1 PHE 483 HA -0.18 0.03 0.42 -0.75 4.62 4.13 3iukB1 PHE 483 HB2 -1.20 0.01 0.10 -0.04 3.15 2.01 3iukB1 PHE 483 HB3 -0.22 0.09 0.15 -0.04 3.06 3.04 3iukB1 PHE 483 HD2 -0.73 0.01 -0.10 -0.04 7.28 6.42 3iukB1 PHE 483 HE2 -0.12 -0.01 -0.12 -0.04 7.38 7.09 3iukB1 PHE 483 HZ -0.09 -0.00 -0.03 -0.04 7.32 7.15 3iukB1 ASP 484 H 0.25 0.37 -0.09 -0.55 8.40 8.39 3iukB1 ASP 484 HA -0.02 0.02 0.54 -0.75 4.63 4.42 3iukB1 ASP 484 HB2 0.22 0.11 0.18 -0.04 2.71 3.18 3iukB1 ASP 484 HB3 0.16 0.02 0.03 -0.04 2.70 2.87 3iukB1 PHE 485 H 0.41 0.52 -0.17 -0.55 8.34 8.54 3iukB1 PHE 485 HA -0.02 0.05 0.56 -0.75 4.62 4.46 3iukB1 PHE 485 HB2 0.42 0.04 0.10 -0.04 3.15 3.67 3iukB1 PHE 485 HB3 0.23 0.11 0.20 -0.04 3.06 3.56 3iukB1 PHE 485 HD2 -0.44 0.04 -0.04 -0.04 7.28 6.80 3iukB1 PHE 485 HE2 -1.10 0.05 -0.02 -0.04 7.38 6.26 3iukB1 PHE 485 HZ -0.31 -0.03 0.00 -0.04 7.32 6.95 3iukB1 LEU 486 H 0.03 0.53 -0.12 -0.55 8.37 8.26 3iukB1 LEU 486 HA -0.43 0.01 0.30 -0.75 4.35 3.48 3iukB1 LEU 486 HB2 -0.34 0.09 0.14 -0.04 1.64 1.49 3iukB1 LEU 486 HB3 -0.23 -0.04 -0.00 -0.04 1.64 1.32 3iukB1 LEU 486 HG 0.09 0.23 0.05 -0.04 1.64 1.97 3iukB1 LEU 486 HD13 -0.44 -0.03 -0.08 -0.04 0.93 0.34 3iukB1 LEU 486 HD23 -0.12 -0.02 -0.13 -0.04 0.89 0.58 3iukB1 LYS 487 H -0.39 0.52 -0.16 -0.55 8.42 7.84 3iukB1 LYS 487 HA -0.28 0.02 0.36 -0.75 4.32 3.67 3iukB1 LYS 487 HB2 -0.55 -0.01 0.12 -0.04 1.87 1.39 3iukB1 LYS 487 HB3 -0.18 0.12 0.15 -0.04 1.79 1.85 3iukB1 LYS 487 HG2 -0.07 0.02 -0.10 -0.04 1.46 1.27 3iukB1 LYS 487 HG3 -0.13 -0.00 0.08 -0.04 1.46 1.36 3iukB1 LYS 487 HD2 0.01 -0.05 0.00 -0.04 1.69 1.61 3iukB1 LYS 487 HD3 -0.03 -0.03 -0.00 -0.04 1.68 1.58 3iukB1 LYS 487 HE2 0.02 0.04 -0.02 -0.04 2.99 2.98 3iukB1 LYS 487 HE3 0.06 -0.05 -0.01 -0.04 2.99 2.95 3iukB1 ALA 488 H -0.19 0.36 -0.42 -0.55 8.40 7.60 3iukB1 ALA 488 HA -0.03 0.00 0.36 -0.75 4.34 3.92 3iukB1 ALA 488 HB3 0.04 0.01 0.09 -0.04 1.41 1.51 3iukB1 ASN 489 H -0.36 0.30 -0.29 -0.55 8.53 7.64 3iukB1 ASN 489 HA -0.18 0.12 0.82 -0.75 4.76 4.77 3iukB1 ASN 489 HB2 -0.72 0.05 0.06 -0.04 2.88 2.23 3iukB1 ASN 489 HB3 -0.39 -0.03 0.06 -0.04 2.79 2.39 3iukB1 ASN 489 HD21 -2.22 -0.10 -0.06 -0.04 7.03 4.61 3iukB1 ASN 489 HD22 -1.62 0.44 0.04 -0.04 7.74 6.56 3iukB1 LEU 490 H -0.20 0.57 0.06 -0.55 8.37 8.26 3iukB1 LEU 490 HA -0.11 0.21 0.96 -0.75 4.35 4.66 3iukB1 LEU 490 HB2 -0.13 -0.04 0.01 -0.04 1.64 1.43 3iukB1 LEU 490 HB3 -0.09 -0.03 -0.11 -0.04 1.64 1.37 3iukB1 LEU 490 HG -0.18 0.01 -0.02 -0.04 1.64 1.41 3iukB1 LEU 490 HD13 -0.02 -0.02 -0.11 -0.04 0.93 0.74 3iukB1 LEU 490 HD23 -0.16 -0.04 -0.36 -0.04 0.89 0.29 3iukB1 ASP 491 H -0.05 0.23 0.02 -0.55 8.40 8.04 3iukB1 ASP 491 HA -0.04 0.19 0.67 -0.75 4.63 4.70 3iukB1 ASP 491 HB2 -0.01 0.05 0.04 -0.04 2.71 2.75 3iukB1 ASP 491 HB3 -0.01 -0.01 0.21 -0.04 2.70 2.86 3iukB1 ILE 492 H -0.05 0.45 0.06 -0.55 8.25 8.17 3iukB1 ILE 492 HA -0.03 0.15 0.70 -0.75 4.18 4.25 3iukB1 ILE 492 HB -0.03 -0.13 0.05 -0.04 1.89 1.74 3iukB1 ILE 492 HG12 -0.06 0.08 -0.26 -0.04 1.49 1.20 3iukB1 ILE 492 HG13 -0.04 0.03 -0.29 -0.04 1.21 0.87 3iukB1 ILE 492 HG23 -0.05 0.01 -0.32 -0.04 0.93 0.52 3iukB1 ILE 492 HD13 -0.03 -0.00 -0.25 -0.04 0.88 0.55 3iukB1 SER 493 H -0.02 0.13 0.12 -0.55 8.46 8.14 3iukB1 SER 493 HA -0.00 0.18 0.47 -0.75 4.49 4.38 3iukB1 SER 493 HB2 0.00 -0.04 0.18 -0.04 3.95 4.05 3iukB1 SER 493 HB3 -0.01 0.16 0.15 -0.04 3.93 4.20 3iukB1 GLU 494 H 0.02 0.19 0.19 -0.55 8.60 8.45 3iukB1 GLU 494 HA 0.05 0.16 0.45 -0.75 4.29 4.19 3iukB1 GLU 494 HB2 0.04 0.07 0.15 -0.04 2.09 2.32 3iukB1 GLU 494 HB3 0.04 -0.03 0.14 -0.04 1.99 2.09 3iukB1 GLU 494 HG2 0.07 -0.02 -0.13 -0.04 2.34 2.22 3iukB1 GLU 494 HG3 0.12 0.02 0.06 -0.04 2.34 2.50 3iukB1 GLY 495 H 0.03 0.07 -0.14 -0.55 8.43 7.84 3iukB1 GLY 495 HA2 0.05 0.09 0.29 -0.51 4.01 3.93 3iukB1 GLY 495 HA3 0.02 0.09 0.26 -0.51 4.01 3.87 3iukB1 GLN 496 H 0.02 0.04 -0.23 -0.55 8.47 7.76 3iukB1 GLN 496 HA 0.06 0.08 0.36 -0.75 4.36 4.12 3iukB1 GLN 496 HB2 -0.00 -0.05 0.07 -0.04 2.15 2.12 3iukB1 GLN 496 HB3 0.01 0.07 -0.03 -0.04 2.02 2.03 3iukB1 GLN 496 HG2 -0.03 -0.09 0.01 -0.04 2.40 2.25 3iukB1 GLN 496 HG3 -0.03 0.07 0.03 -0.04 2.39 2.42 3iukB1 GLN 496 HE21 -0.06 0.05 -0.03 -0.04 6.97 6.89 3iukB1 GLN 496 HE22 -0.03 0.03 -0.02 -0.04 7.69 7.64 3iukB1 LEU 497 H 0.03 0.61 -0.29 -0.55 8.37 8.17 3iukB1 LEU 497 HA -0.04 0.04 0.32 -0.75 4.35 3.91 3iukB1 LEU 497 HB2 -0.03 0.23 0.05 -0.04 1.64 1.85 3iukB1 LEU 497 HB3 0.07 0.01 0.02 -0.04 1.64 1.70 3iukB1 LEU 497 HG -0.18 0.13 -0.07 -0.04 1.64 1.47 3iukB1 LEU 497 HD13 -0.55 -0.02 -0.04 -0.04 0.93 0.28 3iukB1 LEU 497 HD23 -0.28 -0.04 -0.12 -0.04 0.89 0.41 3iukB1 GLN 498 H 0.14 0.57 -0.13 -0.55 8.47 8.51 3iukB1 GLN 498 HA 0.33 -0.01 0.37 -0.75 4.36 4.30 3iukB1 GLN 498 HB2 0.13 0.15 0.10 -0.04 2.15 2.48 3iukB1 GLN 498 HB3 0.13 -0.06 -0.01 -0.04 2.02 2.03 3iukB1 GLN 498 HG2 0.15 0.18 0.07 -0.04 2.40 2.76 3iukB1 GLN 498 HG3 0.06 -0.04 -0.01 -0.04 2.39 2.36 3iukB1 GLN 498 HE21 -0.45 -0.03 -0.01 -0.04 6.97 6.44 3iukB1 GLN 498 HE22 -0.01 0.00 -0.01 -0.04 7.69 7.63 3iukB1 PHE 499 H 0.20 0.42 -0.26 -0.55 8.34 8.15 3iukB1 PHE 499 HA -0.00 0.01 0.50 -0.75 4.62 4.37 3iukB1 PHE 499 HB2 -0.01 0.02 0.08 -0.04 3.15 3.20 3iukB1 PHE 499 HB3 -0.03 0.07 0.13 -0.04 3.06 3.18 3iukB1 PHE 499 HD2 -0.04 0.01 -0.13 -0.04 7.28 7.09 3iukB1 PHE 499 HE2 -0.04 0.05 -0.05 -0.04 7.38 7.30 3iukB1 PHE 499 HZ -0.09 0.05 -0.07 -0.04 7.32 7.17 3iukB1 GLU 500 H 0.06 0.71 -0.03 -0.55 8.60 8.79 3iukB1 GLU 500 HA -0.30 0.02 0.39 -0.75 4.29 3.64 3iukB1 GLU 500 HB2 -0.19 0.08 0.12 -0.04 2.09 2.06 3iukB1 GLU 500 HB3 -0.50 -0.05 -0.04 -0.04 1.99 1.36 3iukB1 GLU 500 HG2 0.06 0.09 0.07 -0.04 2.34 2.53 3iukB1 GLU 500 HG3 -0.02 -0.02 -0.08 -0.04 2.34 2.18 3iukB1 PHE 501 H -0.02 0.70 -0.10 -0.55 8.34 8.37 3iukB1 PHE 501 HA -0.46 -0.02 0.40 -0.75 4.62 3.79 3iukB1 PHE 501 HB2 0.04 0.04 0.10 -0.04 3.15 3.29 3iukB1 PHE 501 HB3 0.06 0.14 0.18 -0.04 3.06 3.41 3iukB1 PHE 501 HD2 0.12 0.04 -0.03 -0.04 7.28 7.38 3iukB1 PHE 501 HE2 0.22 0.02 -0.01 -0.04 7.38 7.57 3iukB1 PHE 501 HZ 0.14 -0.12 -0.16 -0.04 7.32 7.15 3iukB1 THR 502 H -0.10 0.55 -0.23 -0.55 8.28 7.95 3iukB1 THR 502 HA -0.33 -0.03 0.30 -0.75 4.39 3.57 3iukB1 THR 502 HB -0.30 0.15 0.13 -0.04 4.32 4.26 3iukB1 THR 502 HG23 -0.14 -0.04 -0.06 -0.04 1.22 0.94 3iukB1 ARG 503 H -0.44 0.66 -0.16 -0.55 8.46 7.97 3iukB1 ARG 503 HA -0.20 -0.10 0.43 -0.75 4.34 3.72 3iukB1 ARG 503 HB2 -0.51 0.11 0.08 -0.04 1.90 1.54 3iukB1 ARG 503 HB3 -0.37 0.24 0.17 -0.04 1.80 1.81 3iukB1 ARG 503 HG2 0.41 -0.04 -0.31 -0.04 1.67 1.69 3iukB1 ARG 503 HG3 0.07 -0.08 -0.07 -0.04 1.67 1.55 3iukB1 ARG 503 HD2 0.25 0.01 -0.09 -0.04 3.22 3.35 3iukB1 ARG 503 HD3 0.10 0.01 -0.05 -0.04 3.22 3.25 3iukB1 TYR 504 H -0.32 0.60 -0.15 -0.55 8.29 7.87 3iukB1 TYR 504 HA 0.17 0.02 0.31 -0.75 4.56 4.31 3iukB1 TYR 504 HB2 0.02 0.06 -0.02 -0.04 3.06 3.08 3iukB1 TYR 504 HB3 0.24 -0.12 -0.01 -0.04 2.98 3.06 3iukB1 TYR 504 HD2 -0.49 -0.05 -0.10 -0.04 7.15 6.46 3iukB1 TYR 504 HE2 -0.13 0.00 -0.09 -0.04 6.85 6.59 3iukB1 LEU 505 H 0.04 0.44 -0.24 -0.55 8.37 8.07 3iukB1 LEU 505 HA 0.20 0.00 0.48 -0.75 4.35 4.28 3iukB1 LEU 505 HB2 -0.14 0.09 0.13 -0.04 1.64 1.68 3iukB1 LEU 505 HB3 -0.04 -0.06 0.03 -0.04 1.64 1.53 3iukB1 LEU 505 HG -0.11 0.18 0.05 -0.04 1.64 1.72 3iukB1 LEU 505 HD13 -0.65 -0.04 -0.05 -0.04 0.93 0.15 3iukB1 LEU 505 HD23 -0.13 -0.04 -0.03 -0.04 0.89 0.65 3iukB1 GLY 506 H 0.08 0.39 -0.24 -0.55 8.43 8.11 3iukB1 GLY 506 HA2 0.12 0.11 0.57 -0.51 4.01 4.30 3iukB1 GLY 506 HA3 0.07 -0.13 0.37 -0.51 4.01 3.81 3iukB1 TRP 507 H 0.33 0.37 -0.30 -0.55 7.97 7.82 3iukB1 TRP 507 HA 0.07 0.16 0.84 -0.75 4.62 4.94 3iukB1 TRP 507 HB2 0.04 -0.11 -0.01 -0.04 3.23 3.11 3iukB1 TRP 507 HB3 0.03 -0.03 0.19 -0.04 3.23 3.38 3iukB1 TRP 507 HD1 0.16 0.08 0.05 -0.04 7.22 7.47 3iukB1 TRP 507 HE1 0.33 0.06 0.01 -0.04 10.20 10.56 3iukB1 TRP 507 HE3 0.03 -0.01 -0.06 -0.04 7.59 7.50 3iukB1 TRP 507 HZ2 0.25 0.05 -0.04 -0.04 7.44 7.66 3iukB1 TRP 507 HZ3 0.09 0.02 -0.08 -0.04 7.13 7.12 3iukB1 TRP 507 HH2 0.13 0.05 -0.06 -0.04 7.19 7.26 3iukB1 PRO 508 HA 0.02 0.05 0.40 -0.51 4.44 4.40 3iukB1 PRO 508 HB2 -0.41 -0.05 -0.02 -0.04 2.28 1.76 3iukB1 PRO 508 HB3 -1.03 0.05 0.12 -0.04 2.02 1.13 3iukB1 PRO 508 HG2 -0.12 -0.00 0.01 -0.04 2.03 1.87 3iukB1 PRO 508 HG3 -0.20 0.05 0.02 -0.04 2.03 1.86 3iukB1 PRO 508 HD2 0.14 0.21 -0.09 -0.04 3.68 3.90 3iukB1 PRO 508 HD3 0.06 0.25 -0.31 -0.04 3.65 3.60 3iukB1 GLY 509 H -0.02 0.11 0.14 -0.55 8.43 8.11 3iukB1 GLY 509 HA2 -0.36 -0.04 0.30 -0.51 4.01 3.41 3iukB1 GLY 509 HA3 -0.24 0.16 0.29 -0.51 4.01 3.70 3iukB1 GLN 510 H -0.53 0.43 -0.32 -0.55 8.47 7.50 3iukB1 GLN 510 HA -1.04 0.08 0.34 -0.75 4.36 2.98 3iukB1 GLN 510 HB2 -2.71 0.11 0.02 -0.04 2.15 -0.47 3iukB1 GLN 510 HB3 -0.89 0.03 0.04 -0.04 2.02 1.16 3iukB1 GLN 510 HG2 -1.42 -0.05 0.03 -0.04 2.40 0.92 3iukB1 GLN 510 HG3 -2.55 0.04 -0.03 -0.04 2.39 -0.20 3iukB1 GLN 510 HE21 0.28 0.03 -0.08 -0.04 6.97 7.16 3iukB1 GLN 510 HE22 -0.17 0.00 -0.04 -0.04 7.69 7.44 3iukB1 ALA 511 H -0.13 0.09 -0.04 -0.55 8.40 7.77 3iukB1 ALA 511 HA 0.07 0.10 0.28 -0.75 4.34 4.03 3iukB1 ALA 511 HB3 -0.39 0.01 0.05 -0.04 1.41 1.04 3iukB1 PRO 512 HA 0.13 0.11 0.41 -0.51 4.44 4.58 3iukB1 PRO 512 HB2 0.14 0.07 -0.14 -0.04 2.28 2.31 3iukB1 PRO 512 HB3 0.18 -0.02 0.06 -0.04 2.02 2.20 3iukB1 PRO 512 HG2 0.25 -0.00 -0.03 -0.04 2.03 2.21 3iukB1 PRO 512 HG3 0.13 0.11 0.01 -0.04 2.03 2.24 3iukB1 PRO 512 HD2 0.04 0.26 -0.47 -0.04 3.68 3.47 3iukB1 PRO 512 HD3 0.05 0.01 -0.03 -0.04 3.65 3.64 3iukB1 SER 513 H 0.02 0.57 -0.54 -0.55 8.46 7.96 3iukB1 SER 513 HA 0.03 -0.05 0.18 -0.75 4.49 3.90 3iukB1 SER 513 HB2 -0.07 -0.04 -0.02 -0.04 3.95 3.79 3iukB1 SER 513 HB3 -0.05 0.08 0.05 -0.04 3.93 3.97 3iukB1 TYR 514 H 0.28 0.27 -0.28 -0.55 8.29 8.01 3iukB1 TYR 514 HA 0.11 0.04 0.34 -0.75 4.56 4.30 3iukB1 TYR 514 HB2 0.08 -0.02 0.12 -0.04 3.06 3.19 3iukB1 TYR 514 HB3 0.12 0.08 -0.03 -0.04 2.98 3.10 3iukB1 TYR 514 HD2 0.10 0.13 0.04 -0.04 7.15 7.38 3iukB1 TYR 514 HE2 0.11 -0.00 -0.04 -0.04 6.85 6.89 3iukB1 LYS 515 H 0.28 0.21 -0.06 -0.55 8.42 8.30 3iukB1 LYS 515 HA 0.26 0.11 0.35 -0.75 4.32 4.29 3iukB1 LYS 515 HB2 0.26 0.06 0.02 -0.04 1.87 2.17 3iukB1 LYS 515 HB3 0.48 -0.04 -0.11 -0.04 1.79 2.08 3iukB1 LYS 515 HG2 0.14 0.01 -0.17 -0.04 1.46 1.39 3iukB1 LYS 515 HG3 0.09 0.02 -0.42 -0.04 1.46 1.11 3iukB1 LYS 515 HD2 0.25 -0.07 -0.00 -0.04 1.69 1.82 3iukB1 LYS 515 HD3 0.12 0.08 -0.06 -0.04 1.68 1.78 3iukB1 LYS 515 HE2 0.02 0.10 -0.07 -0.04 2.99 3.01 3iukB1 LYS 515 HE3 0.10 -0.08 -0.06 -0.04 2.99 2.90 3iukB1 VAL 516 H 0.21 0.67 -0.07 -0.55 8.24 8.50 3iukB1 VAL 516 HA -0.05 0.02 0.59 -0.75 4.13 3.93 3iukB1 VAL 516 HB 0.08 0.08 -0.05 -0.04 2.12 2.20 3iukB1 VAL 516 HG13 -0.04 -0.02 -0.15 -0.04 0.97 0.72 3iukB1 VAL 516 HG23 0.19 -0.01 -0.01 -0.04 0.95 1.07 3iukB1 GLY 517 H 0.11 0.48 -0.23 -0.55 8.43 8.24 3iukB1 GLY 517 HA2 0.09 -0.08 0.50 -0.51 4.01 4.01 3iukB1 GLY 517 HA3 0.16 0.28 0.47 -0.51 4.01 4.41 3iukB1 GLN 518 H 0.20 0.49 -0.16 -0.55 8.47 8.45 3iukB1 GLN 518 HA 0.26 0.14 0.48 -0.75 4.36 4.50 3iukB1 GLN 518 HB2 0.16 0.04 0.10 -0.04 2.15 2.42 3iukB1 GLN 518 HB3 0.23 0.10 0.14 -0.04 2.02 2.45 3iukB1 GLN 518 HG2 0.19 -0.06 -0.27 -0.04 2.40 2.22 3iukB1 GLN 518 HG3 0.12 0.00 -0.15 -0.04 2.39 2.32 3iukB1 GLN 518 HE21 0.07 0.01 -0.08 -0.04 6.97 6.93 3iukB1 GLN 518 HE22 0.06 -0.03 -0.11 -0.04 7.69 7.57 3iukB1 ARG 519 H 0.10 0.55 -0.15 -0.55 8.46 8.41 3iukB1 ARG 519 HA 0.04 0.01 0.32 -0.75 4.34 3.95 3iukB1 ARG 519 HB2 -0.59 0.08 0.14 -0.04 1.90 1.49 3iukB1 ARG 519 HB3 -0.39 0.09 0.16 -0.04 1.80 1.62 3iukB1 ARG 519 HG2 -0.39 -0.04 -0.13 -0.04 1.67 1.07 3iukB1 ARG 519 HG3 -0.60 -0.00 0.01 -0.04 1.67 1.04 3iukB1 ARG 519 HD2 -2.58 0.00 -0.02 -0.04 3.22 0.57 3iukB1 ARG 519 HD3 -0.77 -0.04 -0.05 -0.04 3.22 2.33 3iukB1 LEU 520 H 0.02 0.51 -0.29 -0.55 8.37 8.06 3iukB1 LEU 520 HA -0.06 -0.04 0.25 -0.75 4.35 3.75 3iukB1 LEU 520 HB2 -0.06 0.13 0.10 -0.04 1.64 1.76 3iukB1 LEU 520 HB3 -0.10 -0.04 -0.00 -0.04 1.64 1.45 3iukB1 LEU 520 HG -0.10 0.21 0.01 -0.04 1.64 1.71 3iukB1 LEU 520 HD13 -0.07 -0.03 -0.14 -0.04 0.93 0.65 3iukB1 LEU 520 HD23 -0.12 -0.03 -0.10 -0.04 0.89 0.60 3iukB1 TRP 521 H 0.29 0.62 -0.07 -0.55 7.97 8.27 3iukB1 TRP 521 HA 0.07 0.00 0.43 -0.75 4.62 4.37 3iukB1 TRP 521 HB2 0.09 0.17 0.16 -0.04 3.23 3.61 3iukB1 TRP 521 HB3 -0.04 -0.03 -0.07 -0.04 3.23 3.04 3iukB1 TRP 521 HD1 0.03 0.11 -0.22 -0.04 7.22 7.10 3iukB1 TRP 521 HE1 -0.15 0.27 0.14 -0.04 10.20 10.42 3iukB1 TRP 521 HE3 0.06 -0.06 -0.02 -0.04 7.59 7.53 3iukB1 TRP 521 HZ2 -0.74 0.02 -0.05 -0.04 7.44 6.63 3iukB1 TRP 521 HZ3 -0.14 -0.01 -0.06 -0.04 7.13 6.88 3iukB1 TRP 521 HH2 -0.27 0.06 -0.16 -0.04 7.19 6.78 3iukB1 GLU 522 H 0.31 0.64 -0.21 -0.55 8.60 8.80 3iukB1 GLU 522 HA 0.35 0.02 0.40 -0.75 4.29 4.30 3iukB1 GLU 522 HB2 0.15 0.09 0.10 -0.04 2.09 2.38 3iukB1 GLU 522 HB3 0.14 -0.08 0.03 -0.04 1.99 2.05 3iukB1 GLU 522 HG2 0.34 -0.04 -0.01 -0.04 2.34 2.60 3iukB1 GLU 522 HG3 0.33 0.29 0.06 -0.04 2.34 2.98 3iukB1 GLN 523 H 0.07 0.52 -0.14 -0.55 8.47 8.38 3iukB1 GLN 523 HA 0.00 -0.00 0.47 -0.75 4.36 4.07 3iukB1 GLN 523 HB2 -0.03 0.11 0.13 -0.04 2.15 2.32 3iukB1 GLN 523 HB3 -0.04 -0.06 -0.08 -0.04 2.02 1.80 3iukB1 GLN 523 HG2 -0.05 -0.05 -0.00 -0.04 2.40 2.26 3iukB1 GLN 523 HG3 -0.06 0.14 -0.00 -0.04 2.39 2.42 3iukB1 GLN 523 HE21 -0.17 -0.08 -0.08 -0.04 6.97 6.60 3iukB1 GLN 523 HE22 -0.18 0.02 -0.07 -0.04 7.69 7.42 3iukB1 ILE 524 H 0.05 0.55 -0.15 -0.55 8.25 8.16 3iukB1 ILE 524 HA -0.01 -0.01 0.49 -0.75 4.18 3.89 3iukB1 ILE 524 HB 0.15 0.17 0.12 -0.04 1.89 2.29 3iukB1 ILE 524 HG12 -0.04 -0.08 0.03 -0.04 1.49 1.36 3iukB1 ILE 524 HG13 -0.04 0.10 0.10 -0.04 1.21 1.33 3iukB1 ILE 524 HG23 0.14 -0.01 -0.16 -0.04 0.93 0.87 3iukB1 ILE 524 HD13 -0.22 0.00 -0.12 -0.04 0.88 0.50 3iukB1 ARG 525 H 0.11 0.51 -0.16 -0.55 8.46 8.36 3iukB1 ARG 525 HA -0.63 0.02 0.37 -0.75 4.34 3.34 3iukB1 ARG 525 HB2 0.06 0.03 0.06 -0.04 1.90 2.01 3iukB1 ARG 525 HB3 0.16 0.10 0.14 -0.04 1.80 2.16 3iukB1 ARG 525 HG2 -0.20 -0.01 -0.35 -0.04 1.67 1.07 3iukB1 ARG 525 HG3 -0.25 -0.06 -0.02 -0.04 1.67 1.31 3iukB1 ARG 525 HD2 0.44 0.02 -0.04 -0.04 3.22 3.59 3iukB1 ARG 525 HD3 0.26 0.03 -0.04 -0.04 3.22 3.43 3iukB1 ALA 526 H -0.05 0.55 -0.19 -0.55 8.40 8.16 3iukB1 ALA 526 HA -0.16 0.00 0.29 -0.75 4.34 3.72 3iukB1 ALA 526 HB3 -0.04 0.01 0.09 -0.04 1.41 1.43 3iukB1 GLU 527 H -0.09 0.55 -0.24 -0.55 8.60 8.27 3iukB1 GLU 527 HA -0.08 -0.02 0.41 -0.75 4.29 3.84 3iukB1 GLU 527 HB2 -0.05 -0.04 0.10 -0.04 2.09 2.06 3iukB1 GLU 527 HB3 -0.06 0.17 0.19 -0.04 1.99 2.24 3iukB1 GLU 527 HG2 -0.03 -0.04 -0.02 -0.04 2.34 2.21 3iukB1 GLU 527 HG3 -0.04 0.02 -0.21 -0.04 2.34 2.07 3iukB1 LEU 528 H -0.20 0.52 -0.15 -0.55 8.37 7.99 3iukB1 LEU 528 HA -0.06 -0.02 0.34 -0.75 4.35 3.86 3iukB1 LEU 528 HB2 -0.29 0.09 0.11 -0.04 1.64 1.51 3iukB1 LEU 528 HB3 0.14 -0.09 0.01 -0.04 1.64 1.65 3iukB1 LEU 528 HG -0.05 0.11 0.03 -0.04 1.64 1.68 3iukB1 LEU 528 HD13 0.07 -0.01 -0.08 -0.04 0.93 0.86 3iukB1 LEU 528 HD23 0.06 0.01 -0.03 -0.04 0.89 0.89 3iukB1 GLU 529 H -0.58 0.75 -0.10 -0.55 8.60 8.13 3iukB1 GLU 529 HA -1.14 -0.02 0.50 -0.75 4.29 2.87 3iukB1 GLU 529 HB2 -0.41 0.12 0.11 -0.04 2.09 1.87 3iukB1 GLU 529 HB3 -0.31 -0.06 -0.09 -0.04 1.99 1.49 3iukB1 GLU 529 HG2 -0.63 -0.05 0.02 -0.04 2.34 1.64 3iukB1 GLU 529 HG3 -1.45 0.00 -0.01 -0.04 2.34 0.84 3iukB1 SER 530 H -0.19 0.38 -0.44 -0.55 8.46 7.66 3iukB1 SER 530 HA -0.08 0.01 0.45 -0.75 4.49 4.12 3iukB1 SER 530 HB2 -0.05 -0.13 0.13 -0.04 3.95 3.86 3iukB1 SER 530 HB3 -0.08 0.04 0.12 -0.04 3.93 3.97 3iukB1 ARG 531 H -0.06 0.45 -0.52 -0.55 8.46 7.78 3iukB1 ARG 531 HA -0.00 0.07 0.73 -0.75 4.34 4.38 3iukB1 ARG 531 HB2 0.04 0.17 0.07 -0.04 1.90 2.13 3iukB1 ARG 531 HB3 0.03 -0.16 0.00 -0.04 1.80 1.63 3iukB1 ARG 531 HG2 -0.00 -0.07 -0.02 -0.04 1.67 1.53 3iukB1 ARG 531 HG3 -0.02 0.10 -0.07 -0.04 1.67 1.63 3iukB1 ARG 531 HD2 0.02 0.06 0.04 -0.04 3.22 3.30 3iukB1 ARG 531 HD3 0.02 -0.07 -0.00 -0.04 3.22 3.13 3iukB1 GLU 532 H 0.02 0.07 0.15 -0.55 8.60 8.29 3iukB1 GLU 532 HA 0.03 0.08 0.24 -0.75 4.29 3.88 3iukB1 GLY 533 H 0.05 0.04 -0.06 -0.55 8.43 7.91 3iukB1 GLY 533 HA2 0.03 0.13 0.32 -0.51 4.01 3.99 3iukB1 GLY 533 HA3 0.03 -0.07 0.32 -0.51 4.01 3.78 3iukB1 PHE 534 H 0.18 0.47 -0.32 -0.55 8.34 8.12 3iukB1 PHE 534 HA -0.01 -0.08 0.11 -0.75 4.62 3.89 3iukB1 PHE 534 HB2 -0.04 0.29 0.12 -0.04 3.15 3.48 3iukB1 PHE 534 HB3 -0.03 0.01 0.10 -0.04 3.06 3.11 3iukB1 PHE 534 HD2 -0.06 0.02 -0.19 -0.04 7.28 7.01 3iukB1 PHE 534 HE2 -0.24 -0.02 -0.10 -0.04 7.38 6.99 3iukB1 PHE 534 HZ -0.29 0.00 -0.07 -0.04 7.32 6.92 3iukB1 ASP 535 H -0.68 0.18 0.12 -0.55 8.40 7.47 3iukB1 ASP 535 HA -0.27 0.17 0.88 -0.75 4.63 4.66 3iukB1 ASP 535 HB2 -0.13 0.21 -0.01 -0.04 2.71 2.74 3iukB1 ASP 535 HB3 -0.18 -0.06 0.15 -0.04 2.70 2.57 3iukB1 LEU 536 H -0.25 0.25 0.13 -0.55 8.37 7.95 3iukB1 LEU 536 HA -0.38 0.07 0.30 -0.75 4.35 3.59 3iukB1 LEU 536 HB2 0.11 0.03 0.11 -0.04 1.64 1.86 3iukB1 LEU 536 HB3 0.03 0.04 0.17 -0.04 1.64 1.84 3iukB1 LEU 536 HG -0.23 0.09 -0.10 -0.04 1.64 1.35 3iukB1 LEU 536 HD13 0.10 -0.01 0.03 -0.04 0.93 1.01 3iukB1 LEU 536 HD23 0.17 0.02 0.00 -0.04 0.89 1.03 3iukB1 LYS 537 H -0.11 0.11 -0.06 -0.55 8.42 7.81 3iukB1 LYS 537 HA -0.07 0.38 0.29 -0.75 4.32 4.16 3iukB1 LYS 537 HB2 -0.04 0.27 -0.15 -0.04 1.87 1.90 3iukB1 LYS 537 HB3 -0.05 -0.06 -0.06 -0.04 1.79 1.58 3iukB1 LYS 537 HG2 -0.00 -0.04 -0.37 -0.04 1.46 1.01 3iukB1 LYS 537 HG3 0.02 -0.08 -0.47 -0.04 1.46 0.89 3iukB1 LYS 537 HD2 0.02 -0.04 -0.56 -0.04 1.69 1.07 3iukB1 LYS 537 HD3 -0.00 -0.00 -0.76 -0.04 1.68 0.87 3iukB1 LYS 537 HE2 -0.02 0.12 -0.24 -0.04 2.99 2.81 3iukB1 LYS 537 HE3 -0.04 0.06 -0.21 -0.04 2.99 2.76 3iukB1 SER 538 H -0.11 0.07 -0.27 -0.55 8.46 7.60 3iukB1 SER 538 HA -0.02 0.04 0.43 -0.75 4.49 4.18 3iukB1 SER 538 HB2 -0.11 0.11 0.09 -0.04 3.95 3.99 3iukB1 SER 538 HB3 -0.03 0.01 -0.02 -0.04 3.93 3.85 3iukB1 PHE 539 H -0.06 0.51 -0.10 -0.55 8.34 8.14 3iukB1 PHE 539 HA 0.00 0.04 0.54 -0.75 4.62 4.45 3iukB1 PHE 539 HB2 -0.01 -0.04 0.08 -0.04 3.15 3.13 3iukB1 PHE 539 HB3 -0.22 0.14 0.20 -0.04 3.06 3.14 3iukB1 PHE 539 HD2 0.01 0.04 -0.01 -0.04 7.28 7.28 3iukB1 PHE 539 HE2 0.24 0.01 -0.09 -0.04 7.38 7.49 3iukB1 PHE 539 HZ 0.35 0.03 -0.07 -0.04 7.32 7.59 3iukB1 HIS 540 H -0.10 0.65 0.01 -0.55 8.41 8.43 3iukB1 HIS 540 HA -0.37 0.01 0.40 -0.75 4.63 3.92 3iukB1 HIS 540 HB2 -0.20 0.13 0.25 -0.04 3.26 3.40 3iukB1 HIS 540 HB3 -0.05 -0.04 0.04 -0.04 3.20 3.11 3iukB1 HIS 540 HD2 0.21 -0.05 -0.03 -0.04 6.97 7.05 3iukB1 HIS 540 HE1 -0.09 -0.05 -0.03 -0.04 7.75 7.53 3iukB1 SER 541 H 0.02 0.53 -0.11 -0.55 8.46 8.34 3iukB1 SER 541 HA 0.01 0.06 0.48 -0.75 4.49 4.29 3iukB1 SER 541 HB2 0.01 0.04 0.17 -0.04 3.95 4.12 3iukB1 SER 541 HB3 0.01 -0.03 0.04 -0.04 3.93 3.92 3iukB1 LYS 542 H -0.02 0.60 -0.10 -0.55 8.42 8.34 3iukB1 LYS 542 HA 0.00 -0.03 0.30 -0.75 4.32 3.84 3iukB1 LYS 542 HB2 0.02 -0.01 0.14 -0.04 1.87 1.99 3iukB1 LYS 542 HB3 0.03 0.06 0.16 -0.04 1.79 2.00 3iukB1 LYS 542 HG2 0.02 0.04 -0.15 -0.04 1.46 1.34 3iukB1 LYS 542 HG3 0.02 -0.08 0.04 -0.04 1.46 1.40 3iukB1 LYS 542 HD2 0.05 -0.08 0.01 -0.04 1.69 1.62 3iukB1 LYS 542 HD3 0.09 0.02 0.01 -0.04 1.68 1.76 3iukB1 LYS 542 HE2 0.04 0.18 0.02 -0.04 2.99 3.19 3iukB1 LYS 542 HE3 0.03 -0.11 0.01 -0.04 2.99 2.88 3iukB1 ALA 543 H -0.16 0.57 -0.19 -0.55 8.40 8.07 3iukB1 ALA 543 HA -0.03 0.01 0.38 -0.75 4.34 3.95 3iukB1 ALA 543 HB3 -0.10 -0.01 0.05 -0.04 1.41 1.31 3iukB1 LEU 544 H -0.11 0.72 -0.02 -0.55 8.37 8.41 3iukB1 LEU 544 HA -0.09 0.01 0.35 -0.75 4.35 3.86 3iukB1 LEU 544 HB2 -0.14 0.08 0.12 -0.04 1.64 1.66 3iukB1 LEU 544 HB3 -0.24 -0.01 0.08 -0.04 1.64 1.43 3iukB1 LEU 544 HG -0.50 0.09 0.09 -0.04 1.64 1.27 3iukB1 LEU 544 HD13 -0.37 0.01 -0.15 -0.04 0.93 0.37 3iukB1 LEU 544 HD23 -1.60 -0.03 -0.05 -0.04 0.89 -0.82 3iukB1 ASN 545 H -0.02 0.58 -0.29 -0.55 8.53 8.25 3iukB1 ASN 545 HA 0.02 0.05 0.29 -0.75 4.76 4.37 3iukB1 ASN 545 HB2 0.01 0.13 0.03 -0.04 2.88 3.00 3iukB1 ASN 545 HB3 0.02 -0.10 -0.00 -0.04 2.79 2.67 3iukB1 ASN 545 HD21 0.03 -0.12 -0.09 -0.04 7.03 6.81 3iukB1 ASN 545 HD22 0.02 -0.06 -0.09 -0.04 7.74 7.57 3iukB1 ILE 546 H 0.01 0.40 -0.45 -0.55 8.25 7.66 3iukB1 ILE 546 HA 0.01 -0.07 0.40 -0.75 4.18 3.77 3iukB1 ILE 546 HB 0.01 0.25 0.12 -0.04 1.89 2.22 3iukB1 ILE 546 HG12 0.00 -0.15 -0.01 -0.04 1.49 1.29 3iukB1 ILE 546 HG13 0.00 0.16 0.03 -0.04 1.21 1.36 3iukB1 ILE 546 HG23 -0.03 -0.03 -0.13 -0.04 0.93 0.71 3iukB1 ILE 546 HD13 -0.01 -0.03 -0.02 -0.04 0.88 0.77 3iukB1 GLY 547 H 0.01 0.30 -0.33 -0.55 8.43 7.86 3iukB1 GLY 547 HA2 0.00 0.04 0.30 -0.51 4.01 3.84 3iukB1 GLY 547 HA3 -0.03 0.10 0.55 -0.51 4.01 4.12 3iukB1 SER 548 H -0.11 0.20 0.10 -0.55 8.46 8.11 3iukB1 SER 548 HA -1.21 -0.01 0.24 -0.75 4.49 2.77 3iukB1 SER 548 HB2 -0.05 0.02 0.12 -0.04 3.95 4.00 3iukB1 SER 548 HB3 -0.10 0.30 0.22 -0.04 3.93 4.31 3iukB1 VAL 549 H -0.64 0.31 0.25 -0.55 8.24 7.62 3iukB1 VAL 549 HA -0.13 0.07 0.49 -0.75 4.13 3.81 3iukB1 VAL 549 HB -0.04 -0.16 0.07 -0.04 2.12 1.95 3iukB1 VAL 549 HG13 -0.05 0.04 -0.33 -0.04 0.97 0.59 3iukB1 VAL 549 HG23 -0.12 0.07 -0.17 -0.04 0.95 0.68 3iukB1 GLY 550 H -0.05 0.10 0.13 -0.55 8.43 8.07 3iukB1 GLY 550 HA2 -0.09 0.13 0.39 -0.51 4.01 3.93 3iukB1 GLY 550 HA3 -0.06 0.02 0.45 -0.51 4.01 3.91 3iukB1 LEU 551 H -0.08 0.57 0.24 -0.55 8.37 8.56 3iukB1 LEU 551 HA -0.20 0.11 0.27 -0.75 4.35 3.78 3iukB1 LEU 551 HB2 -0.09 0.05 -0.00 -0.04 1.64 1.56 3iukB1 LEU 551 HB3 -0.13 -0.05 -0.07 -0.04 1.64 1.35 3iukB1 LEU 551 HG -0.09 -0.03 0.00 -0.04 1.64 1.49 3iukB1 LEU 551 HD13 -0.52 0.01 -0.06 -0.04 0.93 0.32 3iukB1 LEU 551 HD23 -0.04 0.08 -0.16 -0.04 0.89 0.73 3iukB1 ASP 552 H -0.07 0.57 -0.10 -0.55 8.40 8.25 3iukB1 ASP 552 HA -0.07 0.03 0.41 -0.75 4.63 4.25 3iukB1 ASP 552 HB2 -0.04 0.11 0.12 -0.04 2.71 2.86 3iukB1 ASP 552 HB3 -0.04 0.01 -0.13 -0.04 2.70 2.50 3iukB1 VAL 553 H -0.05 0.13 -0.24 -0.55 8.24 7.52 3iukB1 VAL 553 HA -0.03 0.04 0.43 -0.75 4.13 3.81 3iukB1 VAL 553 HB -0.04 0.07 0.10 -0.04 2.12 2.21 3iukB1 VAL 553 HG13 -0.01 0.02 -0.11 -0.04 0.97 0.83 3iukB1 VAL 553 HG23 -0.01 -0.02 -0.12 -0.04 0.95 0.77 3iukB1 LEU 554 H -0.10 0.53 -0.20 -0.55 8.37 8.05 3iukB1 LEU 554 HA -0.10 0.09 0.30 -0.75 4.35 3.89 3iukB1 LEU 554 HB2 -0.17 0.07 -0.05 -0.04 1.64 1.45 3iukB1 LEU 554 HB3 -0.28 0.03 0.06 -0.04 1.64 1.41 3iukB1 LEU 554 HG -0.32 -0.04 -0.21 -0.04 1.64 1.02 3iukB1 LEU 554 HD13 -0.14 0.01 -0.00 -0.04 0.93 0.76 3iukB1 LEU 554 HD23 -1.38 -0.01 -0.07 -0.04 0.89 -0.60 3iukB1 ARG 555 H -0.12 0.46 -0.23 -0.55 8.46 8.02 3iukB1 ARG 555 HA -0.06 0.02 0.37 -0.75 4.34 3.91 3iukB1 ARG 555 HB2 -0.09 0.04 0.11 -0.04 1.90 1.91 3iukB1 ARG 555 HB3 -0.07 0.10 0.17 -0.04 1.80 1.97 3iukB1 ARG 555 HG2 -0.04 -0.00 -0.28 -0.04 1.67 1.32 3iukB1 ARG 555 HG3 -0.04 -0.02 -0.01 -0.04 1.67 1.55 3iukB1 ARG 555 HD2 -0.04 -0.03 -0.06 -0.04 3.22 3.05 3iukB1 ARG 555 HD3 -0.05 -0.02 -0.05 -0.04 3.22 3.06 3iukB1 ARG 556 H -0.05 0.56 -0.09 -0.55 8.46 8.33 3iukB1 ARG 556 HA -0.02 -0.01 0.54 -0.75 4.34 4.10 3iukB1 ARG 556 HB2 -0.03 0.10 0.14 -0.04 1.90 2.07 3iukB1 ARG 556 HB3 -0.02 -0.03 -0.00 -0.04 1.80 1.70 3iukB1 ARG 556 HG2 -0.02 -0.05 0.04 -0.04 1.67 1.59 3iukB1 ARG 556 HG3 -0.03 0.10 0.05 -0.04 1.67 1.75 3iukB1 ARG 556 HD2 -0.02 0.00 -0.01 -0.04 3.22 3.15 3iukB1 ARG 556 HD3 -0.02 -0.07 -0.02 -0.04 3.22 3.07 3iukB1 ALA 557 H -0.03 0.46 -0.34 -0.55 8.40 7.94 3iukB1 ALA 557 HA -0.00 -0.02 0.43 -0.75 4.34 3.99 3iukB1 ALA 557 HB3 -0.02 0.00 0.06 -0.04 1.41 1.41 3iukB1 LEU 558 H 0.00 0.26 -0.34 -0.55 8.37 7.75 3iukB1 LEU 558 HA 0.06 0.17 0.86 -0.75 4.35 4.69 3iukB1 LEU 558 HB2 0.08 0.01 0.06 -0.04 1.64 1.75 3iukB1 LEU 558 HB3 0.20 -0.10 -0.00 -0.04 1.64 1.70 3iukB1 LEU 558 HG 0.01 0.05 -0.17 -0.04 1.64 1.49 3iukB1 LEU 558 HD13 0.10 -0.03 -0.07 -0.04 0.93 0.89 3iukB1 LEU 558 HD23 0.09 0.01 -0.17 -0.04 0.89 0.78 3iukB1 LEU 559 H 0.01 0.55 -0.00 -0.55 8.37 8.38 3iukB1 LEU 559 HA 0.03 0.17 0.55 -0.75 4.35 4.34 3iukB1 LEU 559 HB2 -0.00 0.06 0.05 -0.04 1.64 1.71 3iukB1 LEU 559 HB3 -0.00 -0.07 0.03 -0.04 1.64 1.56 3iukB1 LEU 559 HG -0.01 -0.07 -0.02 -0.04 1.64 1.49 3iukB1 LEU 559 HD13 0.01 0.02 -0.14 -0.04 0.93 0.77 3iukB1 LEU 559 HD23 -0.01 -0.03 0.02 -0.04 0.89 0.84