============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 69 rings ring int. center anis. iso. PHE 5 1.000 110.351 3.292 -1.521 -99.200 -91.000 TYR 12 0.840 96.228 9.700 -7.073 -99.200 -91.000 TYR 16 0.840 95.120 3.006 -6.203 -99.200 -91.000 TYR 17 0.840 90.601 3.210 -16.542 -99.200 -91.000 TYR 21 0.840 87.235 -5.604 -9.396 -99.200 -91.000 PHE 32 1.000 82.819 8.316 -5.631 -99.200 -91.000 TRP 58 1.040 101.662 13.196 -1.568 -99.200 -91.000 TRP6 58 1.020 103.800 13.826 -2.287 -99.200 -91.000 TRP 62 1.040 108.958 2.212 3.445 -99.200 -91.000 TRP6 62 1.020 108.834 0.440 4.999 -99.200 -91.000 TYR 72 0.840 93.734 -5.676 2.485 -99.200 -91.000 TYR 77 0.840 83.309 -1.130 -11.619 -99.200 -91.000 TYR 89 0.840 84.206 12.284 -18.326 -99.200 -91.000 TYR 92 0.840 79.264 3.048 -13.207 -99.200 -91.000 TYR 95 0.840 85.224 2.624 -2.508 -99.200 -91.000 PHE 100 1.000 83.791 -0.088 2.787 -99.200 -91.000 PHE 109 1.000 77.604 8.455 4.346 -99.200 -91.000 PHE 117 1.000 81.992 14.076 -2.542 -99.200 -91.000 PHE 119 1.000 92.551 14.236 -3.973 -99.200 -91.000 TYR 136 0.840 79.457 -2.562 5.425 -99.200 -91.000 PHE 140 1.000 75.740 -1.536 8.591 -99.200 -91.000 HIS 145 0.900 60.486 -1.547 17.065 -99.200 -91.000 TYR 157 0.840 46.970 -3.773 10.880 -99.200 -91.000 TYR 177 0.840 55.498 21.337 21.215 -99.200 -91.000 TYR 182 0.840 42.571 16.883 24.216 -99.200 -91.000 PHE 191 1.000 52.354 8.125 14.529 -99.200 -91.000 PHE 203 1.000 61.672 27.754 22.863 -99.200 -91.000 TRP 206 1.040 65.214 17.240 28.501 -99.200 -91.000 TRP6 206 1.020 64.486 15.114 29.245 -99.200 -91.000 PHE 210 1.000 61.026 14.017 25.917 -99.200 -91.000 PHE 212 1.000 52.679 20.286 31.596 -99.200 -91.000 TYR 218 0.840 49.894 7.712 27.985 -99.200 -91.000 HIS 230 0.900 54.338 15.271 20.476 -99.200 -91.000 TYR 231 0.840 56.625 11.476 14.536 -99.200 -91.000 PHE 248 1.000 60.242 11.674 31.921 -99.200 -91.000 HIS 259 0.900 69.309 11.238 16.565 -99.200 -91.000 TYR 261 0.840 69.709 10.690 8.544 -99.200 -91.000 PHE 266 1.000 75.118 8.940 8.646 -99.200 -91.000 HIS 274 0.900 72.637 -0.772 17.870 -99.200 -91.000 TYR 275 0.840 67.009 3.523 25.408 -99.200 -91.000 HIS 284 0.900 59.505 11.178 11.997 -99.200 -91.000 HIS 286 0.900 63.453 17.137 10.444 -99.200 -91.000 HIS 290 0.900 67.175 16.589 2.600 -99.200 -91.000 HIS 299 0.900 81.268 19.220 -4.594 -99.200 -91.000 HIS 302 0.900 69.711 11.349 -5.276 -99.200 -91.000 PHE 303 1.000 66.739 11.573 1.569 -99.200 -91.000 HIS 317 0.900 57.402 6.947 11.562 -99.200 -91.000 HIS 319 0.900 60.223 14.395 8.019 -99.200 -91.000 PHE 337 1.000 64.316 9.772 -2.504 -99.200 -91.000 PHE 345 1.000 66.609 -8.186 -6.221 -99.200 -91.000 TYR 355 0.840 73.394 6.404 -11.402 -99.200 -91.000 PHE 356 1.000 76.087 0.772 -8.327 -99.200 -91.000 TRP 360 1.040 67.434 -2.515 1.011 -99.200 -91.000 TRP6 360 1.020 69.194 -1.286 1.973 -99.200 -91.000 HIS 375 0.900 46.862 22.964 -0.003 -99.200 -91.000 TRP 377 1.040 41.746 22.387 -1.950 -99.200 -91.000 TRP6 377 1.020 39.852 21.531 -3.098 -99.200 -91.000 HIS 378 0.900 49.221 20.318 -1.680 -99.200 -91.000 PHE 386 1.000 55.104 10.070 -1.057 -99.200 -91.000 PHE 394 1.000 48.207 16.734 5.570 -99.200 -91.000 HIS 401 0.900 39.531 23.884 9.976 -99.200 -91.000 TRP 403 1.040 35.580 26.249 11.515 -99.200 -91.000 TRP6 403 1.020 34.077 24.489 11.045 -99.200 -91.000 TRP 443 1.040 31.452 13.758 2.760 -99.200 -91.000 TRP6 443 1.020 31.676 13.056 4.998 -99.200 -91.000 TRP 454 1.040 45.577 26.338 3.659 -99.200 -91.000 TRP6 454 1.020 44.694 25.100 5.473 -99.200 -91.000 PHE 459 1.000 53.536 25.409 -1.302 -99.200 -91.000 PHE 461 1.000 58.085 28.792 -6.332 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 4rubD1 ALA 9 HA 0.05 -0.11 0.23 -0.75 4.34 3.76 4rubD1 ALA 9 HB3 0.05 -0.08 0.09 -0.04 1.41 1.43 4rubD1 SER 10 H 0.04 -0.03 -0.02 -0.55 8.46 7.91 4rubD1 SER 10 HA 0.03 -0.11 0.31 -0.75 4.49 3.97 4rubD1 SER 10 HB2 0.02 -0.12 0.11 -0.04 3.95 3.92 4rubD1 SER 10 HB3 0.02 0.12 -0.02 -0.04 3.93 4.01 4rubD1 VAL 11 H 0.03 0.02 0.05 -0.55 8.24 7.79 4rubD1 VAL 11 HA 0.03 -0.08 0.37 -0.75 4.13 3.69 4rubD1 VAL 11 HB 0.04 0.44 0.32 -0.04 2.12 2.88 4rubD1 VAL 11 HG13 0.03 0.02 -0.04 -0.04 0.97 0.94 4rubD1 VAL 11 HG23 0.02 -0.02 -0.20 -0.04 0.95 0.70 4rubD1 GLY 12 H 0.03 0.03 0.07 -0.55 8.43 8.02 4rubD1 GLY 12 HA2 0.07 -0.03 0.28 -0.51 4.01 3.82 4rubD1 GLY 12 HA3 0.04 0.02 0.25 -0.51 4.01 3.81 4rubD1 PHE 13 H 0.19 0.03 0.14 -0.55 8.34 8.14 4rubD1 PHE 13 HA 0.06 0.17 0.48 -0.75 4.62 4.57 4rubD1 PHE 13 HB2 0.13 0.07 0.10 -0.04 3.15 3.40 4rubD1 PHE 13 HB3 0.04 -0.04 0.16 -0.04 3.06 3.18 4rubD1 PHE 13 HD2 0.03 0.06 -0.13 -0.04 7.28 7.19 4rubD1 PHE 13 HE2 0.03 0.18 -0.13 -0.04 7.38 7.42 4rubD1 PHE 13 HZ 0.12 0.03 0.05 -0.04 7.32 7.47 4rubD1 LYS 14 H 0.07 0.26 0.01 -0.55 8.42 8.21 4rubD1 LYS 14 HA -0.29 0.09 0.73 -0.75 4.32 4.10 4rubD1 LYS 14 HB2 -0.05 0.02 -0.14 -0.04 1.87 1.66 4rubD1 LYS 14 HB3 -0.04 0.02 0.10 -0.04 1.79 1.83 4rubD1 LYS 14 HG2 -0.12 0.11 -0.12 -0.04 1.46 1.29 4rubD1 LYS 14 HG3 -0.09 -0.05 -0.00 -0.04 1.46 1.28 4rubD1 LYS 14 HD2 -0.03 -0.03 -0.03 -0.04 1.69 1.55 4rubD1 LYS 14 HD3 -0.04 0.03 -0.05 -0.04 1.68 1.58 4rubD1 LYS 14 HE2 -0.04 -0.04 -0.02 -0.04 2.99 2.85 4rubD1 LYS 14 HE3 -0.03 -0.04 -0.02 -0.04 2.99 2.87 4rubD1 ALA 15 H -0.68 0.09 0.01 -0.55 8.40 7.27 4rubD1 ALA 15 HA -0.18 0.10 0.41 -0.75 4.34 3.91 4rubD1 ALA 15 HB3 -0.29 -0.01 0.09 -0.04 1.41 1.16 4rubD1 GLY 16 H -0.04 0.04 0.23 -0.55 8.43 8.11 4rubD1 GLY 16 HA2 -0.02 -0.07 0.42 -0.51 4.01 3.83 4rubD1 GLY 16 HA3 -0.03 0.31 1.00 -0.51 4.01 4.78 4rubD1 VAL 17 H 0.03 0.05 0.21 -0.55 8.24 7.99 4rubD1 VAL 17 HA -0.02 0.10 0.59 -0.75 4.13 4.05 4rubD1 VAL 17 HB 0.08 -0.03 0.11 -0.04 2.12 2.23 4rubD1 VAL 17 HG13 0.06 0.04 0.01 -0.04 0.97 1.04 4rubD1 VAL 17 HG23 0.29 0.01 0.11 -0.04 0.95 1.32 4rubD1 LYS 18 H -0.03 0.42 0.20 -0.55 8.42 8.45 4rubD1 LYS 18 HA -0.00 0.04 0.50 -0.75 4.32 4.10 4rubD1 LYS 18 HB2 0.01 -0.00 -0.10 -0.04 1.87 1.74 4rubD1 LYS 18 HB3 0.02 0.00 0.02 -0.04 1.79 1.79 4rubD1 LYS 18 HG2 0.00 -0.01 0.01 -0.04 1.46 1.42 4rubD1 LYS 18 HG3 -0.00 0.13 -0.86 -0.04 1.46 0.69 4rubD1 LYS 18 HD2 0.03 -0.04 -0.12 -0.04 1.69 1.52 4rubD1 LYS 18 HD3 0.02 -0.04 -0.06 -0.04 1.68 1.56 4rubD1 LYS 18 HE2 0.02 -0.04 -0.04 -0.04 2.99 2.90 4rubD1 LYS 18 HE3 0.00 -0.07 -0.06 -0.04 2.99 2.82 4rubD1 GLU 19 H -0.00 0.12 0.12 -0.55 8.60 8.29 4rubD1 GLU 19 HA -0.11 0.14 0.49 -0.75 4.29 4.06 4rubD1 GLU 19 HB2 0.03 -0.08 0.04 -0.04 2.09 2.04 4rubD1 GLU 19 HB3 0.00 -0.07 0.19 -0.04 1.99 2.07 4rubD1 GLU 19 HG2 0.00 0.02 0.05 -0.04 2.34 2.38 4rubD1 GLU 19 HG3 -0.01 0.05 0.05 -0.04 2.34 2.39 4rubD1 TYR 20 H -0.09 0.16 0.19 -0.55 8.29 8.00 4rubD1 TYR 20 HA 0.14 0.17 0.39 -0.75 4.56 4.51 4rubD1 TYR 20 HB2 0.01 -0.03 0.02 -0.04 3.06 3.03 4rubD1 TYR 20 HB3 0.01 0.08 -0.36 -0.04 2.98 2.68 4rubD1 TYR 20 HD2 -0.00 -0.02 0.01 -0.04 7.15 7.10 4rubD1 TYR 20 HE2 0.13 0.18 -0.07 -0.04 6.85 7.05 4rubD1 LYS 21 H 0.15 0.04 -0.09 -0.55 8.42 7.96 4rubD1 LYS 21 HA 0.17 0.11 0.39 -0.75 4.32 4.23 4rubD1 LYS 21 HB2 0.05 -0.04 0.05 -0.04 1.87 1.89 4rubD1 LYS 21 HB3 0.07 -0.08 -0.05 -0.04 1.79 1.69 4rubD1 LYS 21 HG2 0.09 0.06 -0.25 -0.04 1.46 1.32 4rubD1 LYS 21 HG3 0.12 0.05 -0.05 -0.04 1.46 1.53 4rubD1 LYS 21 HD2 0.02 0.03 -0.07 -0.04 1.69 1.63 4rubD1 LYS 21 HD3 -0.04 -0.07 -0.14 -0.04 1.68 1.40 4rubD1 LYS 21 HE2 0.03 0.00 -0.04 -0.04 2.99 2.94 4rubD1 LYS 21 HE3 0.01 0.03 -0.03 -0.04 2.99 2.96 4rubD1 LEU 22 H 0.10 0.16 -0.50 -0.55 8.37 7.59 4rubD1 LEU 22 HA 0.07 0.05 0.45 -0.75 4.35 4.16 4rubD1 LEU 22 HB2 0.07 0.18 0.05 -0.04 1.64 1.90 4rubD1 LEU 22 HB3 0.04 0.03 -0.01 -0.04 1.64 1.65 4rubD1 LEU 22 HG 0.03 0.01 0.03 -0.04 1.64 1.67 4rubD1 LEU 22 HD13 0.04 0.01 0.00 -0.04 0.93 0.94 4rubD1 LEU 22 HD23 0.04 -0.05 0.01 -0.04 0.89 0.85 4rubD1 THR 23 H 0.16 0.41 -0.09 -0.55 8.28 8.21 4rubD1 THR 23 HA -0.13 0.25 1.02 -0.75 4.39 4.78 4rubD1 THR 23 HB -0.80 -0.01 0.00 -0.04 4.32 3.47 4rubD1 THR 23 HG23 -0.41 -0.00 0.01 -0.04 1.22 0.77 4rubD1 TYR 24 H 0.32 0.47 0.12 -0.55 8.29 8.66 4rubD1 TYR 24 HA -0.00 0.24 0.88 -0.75 4.56 4.92 4rubD1 TYR 24 HB2 0.03 -0.03 0.11 -0.04 3.06 3.12 4rubD1 TYR 24 HB3 -0.03 -0.02 0.12 -0.04 2.98 3.01 4rubD1 TYR 24 HD2 0.04 0.27 0.05 -0.04 7.15 7.47 4rubD1 TYR 24 HE2 0.05 -0.05 0.07 -0.04 6.85 6.87 4rubD1 TYR 25 H 0.20 0.37 -0.15 -0.55 8.29 8.16 4rubD1 TYR 25 HA 0.03 0.18 0.84 -0.75 4.56 4.86 4rubD1 TYR 25 HB2 0.03 -0.05 0.13 -0.04 3.06 3.14 4rubD1 TYR 25 HB3 0.03 0.17 0.26 -0.04 2.98 3.40 4rubD1 TYR 25 HD2 0.01 0.06 0.01 -0.04 7.15 7.19 4rubD1 TYR 25 HE2 -0.00 -0.05 -0.09 -0.04 6.85 6.66 4rubD1 THR 26 H -0.13 0.86 0.09 -0.55 8.28 8.55 4rubD1 THR 26 HA -0.18 0.07 0.64 -0.75 4.39 4.17 4rubD1 THR 26 HB -0.06 0.05 -0.19 -0.04 4.32 4.08 4rubD1 THR 26 HG23 -0.00 -0.01 0.02 -0.04 1.22 1.18 4rubD1 PRO 27 HA -0.05 0.32 0.36 -0.51 4.44 4.56 4rubD1 PRO 27 HB2 -0.09 0.04 0.02 -0.04 2.28 2.21 4rubD1 PRO 27 HB3 -0.18 -0.03 0.02 -0.04 2.02 1.79 4rubD1 PRO 27 HG2 -0.21 0.04 -0.00 -0.04 2.03 1.81 4rubD1 PRO 27 HG3 -0.54 -0.01 -0.01 -0.04 2.03 1.43 4rubD1 PRO 27 HD2 -0.43 0.18 0.02 -0.04 3.68 3.41 4rubD1 PRO 27 HD3 -1.66 0.07 -0.20 -0.04 3.65 1.82 4rubD1 GLU 28 H -0.08 -0.00 -0.59 -0.55 8.60 7.37 4rubD1 GLU 28 HA -0.02 0.04 0.30 -0.75 4.29 3.87 4rubD1 GLU 28 HB2 0.01 0.01 -0.06 -0.04 2.09 2.01 4rubD1 GLU 28 HB3 -0.01 -0.01 -0.02 -0.04 1.99 1.91 4rubD1 GLU 28 HG2 -0.02 0.00 -0.01 -0.04 2.34 2.27 4rubD1 GLU 28 HG3 -0.05 -0.04 -0.01 -0.04 2.34 2.20 4rubD1 TYR 29 H 0.12 0.23 -0.22 -0.55 8.29 7.87 4rubD1 TYR 29 HA -0.05 -0.11 0.29 -0.75 4.56 3.93 4rubD1 TYR 29 HB2 -0.03 0.01 0.05 -0.04 3.06 3.05 4rubD1 TYR 29 HB3 0.00 0.03 -0.04 -0.04 2.98 2.93 4rubD1 TYR 29 HD2 -0.23 -0.03 -0.18 -0.04 7.15 6.68 4rubD1 TYR 29 HE2 -0.16 -0.06 -0.08 -0.04 6.85 6.51 4rubD1 GLN 30 H -0.65 0.15 0.10 -0.55 8.47 7.52 4rubD1 GLN 30 HA -0.29 0.08 0.67 -0.75 4.36 4.07 4rubD1 GLN 30 HB2 -0.31 -0.05 0.18 -0.04 2.15 1.92 4rubD1 GLN 30 HB3 -0.23 0.02 0.03 -0.04 2.02 1.79 4rubD1 GLN 30 HG2 -0.13 0.21 -0.06 -0.04 2.40 2.39 4rubD1 GLN 30 HG3 -0.11 -0.06 0.02 -0.04 2.39 2.19 4rubD1 GLN 30 HE21 -0.07 -0.03 0.01 -0.04 6.97 6.84 4rubD1 GLN 30 HE22 -0.09 -0.04 0.01 -0.04 7.69 7.53 4rubD1 THR 31 H -0.37 0.16 0.10 -0.55 8.28 7.63 4rubD1 THR 31 HA -0.37 0.05 0.35 -0.75 4.39 3.67 4rubD1 THR 31 HB -0.12 0.04 0.02 -0.04 4.32 4.22 4rubD1 THR 31 HG23 -0.48 0.02 -0.04 -0.04 1.22 0.68 4rubD1 LYS 32 H -0.03 0.12 0.19 -0.55 8.42 8.14 4rubD1 LYS 32 HA -0.09 0.27 0.82 -0.75 4.32 4.56 4rubD1 LYS 32 HB2 0.01 -0.08 0.10 -0.04 1.87 1.85 4rubD1 LYS 32 HB3 -0.02 -0.10 0.14 -0.04 1.79 1.77 4rubD1 LYS 32 HG2 -0.01 0.00 0.04 -0.04 1.46 1.46 4rubD1 LYS 32 HG3 -0.06 0.08 0.03 -0.04 1.46 1.47 4rubD1 LYS 32 HD2 0.02 0.09 0.01 -0.04 1.69 1.76 4rubD1 LYS 32 HD3 0.02 -0.05 0.05 -0.04 1.68 1.67 4rubD1 LYS 32 HE2 0.06 -0.14 0.02 -0.04 2.99 2.88 4rubD1 LYS 32 HE3 0.06 0.07 0.02 -0.04 2.99 3.10 4rubD1 ASP 33 H -0.04 0.19 0.16 -0.55 8.40 8.17 4rubD1 ASP 33 HA -0.03 0.14 0.37 -0.75 4.63 4.35 4rubD1 ASP 33 HB2 -0.01 -0.01 0.07 -0.04 2.71 2.71 4rubD1 ASP 33 HB3 -0.01 0.02 0.14 -0.04 2.70 2.81 4rubD1 THR 34 H -0.01 -0.05 -0.50 -0.55 8.28 7.18 4rubD1 THR 34 HA -0.00 0.15 0.79 -0.75 4.39 4.58 4rubD1 THR 34 HB 0.03 0.01 0.11 -0.04 4.32 4.43 4rubD1 THR 34 HG23 0.02 -0.01 -0.07 -0.04 1.22 1.11 4rubD1 ASP 35 H -0.01 0.27 -0.17 -0.55 8.40 7.94 4rubD1 ASP 35 HA 0.05 0.10 0.49 -0.75 4.63 4.51 4rubD1 ASP 35 HB2 -0.01 0.27 0.14 -0.04 2.71 3.07 4rubD1 ASP 35 HB3 0.02 0.06 -0.20 -0.04 2.70 2.53 4rubD1 ILE 36 H 0.07 0.76 0.37 -0.55 8.25 8.90 4rubD1 ILE 36 HA -0.19 0.28 0.72 -0.75 4.18 4.23 4rubD1 ILE 36 HB 0.01 0.06 0.25 -0.04 1.89 2.16 4rubD1 ILE 36 HG12 -1.16 -0.05 -0.00 -0.04 1.49 0.24 4rubD1 ILE 36 HG13 -0.43 0.03 0.08 -0.04 1.21 0.85 4rubD1 ILE 36 HG23 -0.19 -0.03 -0.16 -0.04 0.93 0.51 4rubD1 ILE 36 HD13 -0.42 -0.00 -0.06 -0.04 0.88 0.36 4rubD1 LEU 37 H -0.29 0.32 0.34 -0.55 8.37 8.19 4rubD1 LEU 37 HA 0.03 0.31 1.16 -0.75 4.35 5.10 4rubD1 LEU 37 HB2 -0.80 -0.09 -0.04 -0.04 1.64 0.67 4rubD1 LEU 37 HB3 0.12 0.05 0.05 -0.04 1.64 1.82 4rubD1 LEU 37 HG -0.18 0.14 -0.21 -0.04 1.64 1.35 4rubD1 LEU 37 HD13 -0.13 -0.01 -0.05 -0.04 0.93 0.70 4rubD1 LEU 37 HD23 -0.03 0.01 -0.18 -0.04 0.89 0.65 4rubD1 ALA 38 H 0.10 0.93 0.41 -0.55 8.40 9.30 4rubD1 ALA 38 HA -0.11 0.25 1.10 -0.75 4.34 4.82 4rubD1 ALA 38 HB3 -0.26 -0.01 -0.06 -0.04 1.41 1.05 4rubD1 ALA 39 H -0.07 0.63 0.29 -0.55 8.40 8.71 4rubD1 ALA 39 HA -0.47 0.27 0.81 -0.75 4.34 4.19 4rubD1 ALA 39 HB3 -0.48 -0.03 0.09 -0.04 1.41 0.95 4rubD1 PHE 40 H -0.02 0.62 0.28 -0.55 8.34 8.67 4rubD1 PHE 40 HA -0.15 0.11 0.98 -0.75 4.62 4.82 4rubD1 PHE 40 HB2 -0.12 -0.03 0.11 -0.04 3.15 3.07 4rubD1 PHE 40 HB3 -0.17 0.01 -0.13 -0.04 3.06 2.73 4rubD1 PHE 40 HD2 -0.13 0.01 -0.18 -0.04 7.28 6.93 4rubD1 PHE 40 HE2 0.10 0.02 -0.13 -0.04 7.38 7.33 4rubD1 PHE 40 HZ 0.13 0.21 -0.03 -0.04 7.32 7.59 4rubD1 ARG 41 H 0.01 0.79 0.34 -0.55 8.46 9.05 4rubD1 ARG 41 HA 0.01 0.27 0.88 -0.75 4.34 4.76 4rubD1 ARG 41 HB2 -0.02 -0.07 0.06 -0.04 1.90 1.83 4rubD1 ARG 41 HB3 -0.00 0.02 0.21 -0.04 1.80 1.98 4rubD1 ARG 41 HG2 0.02 -0.01 -0.22 -0.04 1.67 1.42 4rubD1 ARG 41 HG3 0.02 0.00 -0.05 -0.04 1.67 1.61 4rubD1 ARG 41 HD2 0.04 0.06 0.07 -0.04 3.22 3.35 4rubD1 ARG 41 HD3 0.03 -0.08 -0.04 -0.04 3.22 3.09 4rubD1 VAL 42 H 0.06 0.22 0.16 -0.55 8.24 8.14 4rubD1 VAL 42 HA -0.04 0.23 0.91 -0.75 4.13 4.48 4rubD1 VAL 42 HB -0.09 -0.01 -0.09 -0.04 2.12 1.89 4rubD1 VAL 42 HG13 0.03 -0.03 -0.06 -0.04 0.97 0.87 4rubD1 VAL 42 HG23 -0.06 0.00 -0.16 -0.04 0.95 0.69 4rubD1 THR 43 H 0.01 0.43 0.19 -0.55 8.28 8.37 4rubD1 THR 43 HA 0.10 0.31 1.03 -0.75 4.39 5.08 4rubD1 THR 43 HB 0.04 -0.03 0.19 -0.04 4.32 4.49 4rubD1 THR 43 HG23 0.04 -0.01 -0.04 -0.04 1.22 1.17 4rubD1 PRO 44 HA 0.03 0.06 0.72 -0.51 4.44 4.74 4rubD1 PRO 44 HB2 0.03 0.17 -0.00 -0.04 2.28 2.44 4rubD1 PRO 44 HB3 -0.00 -0.07 0.15 -0.04 2.02 2.06 4rubD1 PRO 44 HG2 0.07 0.09 -0.01 -0.04 2.03 2.15 4rubD1 PRO 44 HG3 -0.01 -0.12 -0.01 -0.04 2.03 1.85 4rubD1 PRO 44 HD2 0.19 0.27 0.19 -0.04 3.68 4.29 4rubD1 PRO 44 HD3 0.25 0.13 0.05 -0.04 3.65 4.03 4rubD1 GLN 45 H 0.03 0.32 0.32 -0.55 8.47 8.59 4rubD1 GLN 45 HA 0.02 0.19 0.72 -0.75 4.36 4.54 4rubD1 GLN 45 HB2 0.03 0.24 -0.09 -0.04 2.15 2.28 4rubD1 GLN 45 HB3 0.02 -0.18 0.07 -0.04 2.02 1.90 4rubD1 GLN 45 HG2 0.01 -0.01 -0.04 -0.04 2.40 2.32 4rubD1 GLN 45 HG3 0.01 -0.09 0.01 -0.04 2.39 2.28 4rubD1 GLN 45 HE21 0.01 -0.02 -0.01 -0.04 6.97 6.91 4rubD1 GLN 45 HE22 0.01 0.06 0.01 -0.04 7.69 7.73 4rubD1 PRO 46 HA 0.02 0.06 0.42 -0.51 4.44 4.43 4rubD1 PRO 46 HB2 0.01 -0.09 -0.01 -0.04 2.28 2.14 4rubD1 PRO 46 HB3 0.01 0.04 0.01 -0.04 2.02 2.04 4rubD1 PRO 46 HG2 0.01 0.04 0.08 -0.04 2.03 2.12 4rubD1 PRO 46 HG3 0.01 0.04 0.10 -0.04 2.03 2.15 4rubD1 PRO 46 HD2 0.02 0.13 0.27 -0.04 3.68 4.05 4rubD1 PRO 46 HD3 0.02 0.21 0.19 -0.04 3.65 4.03 4rubD1 GLY 47 H 0.01 0.09 -0.14 -0.55 8.43 7.84 4rubD1 GLY 47 HA2 0.01 0.14 0.69 -0.51 4.01 4.33 4rubD1 GLY 47 HA3 0.01 -0.04 0.35 -0.51 4.01 3.82 4rubD1 VAL 48 H 0.02 0.86 -0.08 -0.55 8.24 8.49 4rubD1 VAL 48 HA -0.00 0.17 1.05 -0.75 4.13 4.59 4rubD1 VAL 48 HB 0.01 -0.04 0.24 -0.04 2.12 2.29 4rubD1 VAL 48 HG13 -0.00 -0.01 -0.03 -0.04 0.97 0.89 4rubD1 VAL 48 HG23 0.02 0.02 0.02 -0.04 0.95 0.96 4rubD1 PRO 49 HA -0.07 0.17 0.39 -0.51 4.44 4.42 4rubD1 PRO 49 HB2 -0.10 -0.12 0.01 -0.04 2.28 2.03 4rubD1 PRO 49 HB3 -0.05 0.12 0.11 -0.04 2.02 2.16 4rubD1 PRO 49 HG2 -0.05 -0.15 0.10 -0.04 2.03 1.89 4rubD1 PRO 49 HG3 -0.03 0.10 0.10 -0.04 2.03 2.15 4rubD1 PRO 49 HD2 -0.01 0.05 0.36 -0.04 3.68 4.04 4rubD1 PRO 49 HD3 -0.01 0.37 0.25 -0.04 3.65 4.22 4rubD1 PRO 50 HA -0.33 0.15 0.46 -0.51 4.44 4.21 4rubD1 PRO 50 HB2 -0.65 0.01 -0.03 -0.04 2.28 1.56 4rubD1 PRO 50 HB3 -1.50 0.12 0.07 -0.04 2.02 0.67 4rubD1 PRO 50 HG2 -0.35 0.03 0.07 -0.04 2.03 1.74 4rubD1 PRO 50 HG3 -0.56 0.12 0.06 -0.04 2.03 1.61 4rubD1 PRO 50 HD2 -0.16 0.07 0.22 -0.04 3.68 3.77 4rubD1 PRO 50 HD3 -0.11 0.27 0.21 -0.04 3.65 3.98 4rubD1 GLU 51 H -0.29 0.20 -0.16 -0.55 8.60 7.80 4rubD1 GLU 51 HA -0.43 0.08 0.27 -0.75 4.29 3.46 4rubD1 GLU 51 HB2 -1.50 0.07 0.09 -0.04 2.09 0.71 4rubD1 GLU 51 HB3 -0.70 0.02 0.04 -0.04 1.99 1.31 4rubD1 GLU 51 HG2 -0.29 -0.01 -0.14 -0.04 2.34 1.86 4rubD1 GLU 51 HG3 -0.47 0.08 -0.02 -0.04 2.34 1.89 4rubD1 GLU 52 H -0.15 0.46 -0.91 -0.55 8.60 7.46 4rubD1 GLU 52 HA -0.01 0.06 0.82 -0.75 4.29 4.42 4rubD1 GLU 52 HB2 -0.02 -0.02 0.05 -0.04 2.09 2.07 4rubD1 GLU 52 HB3 -0.02 0.17 0.12 -0.04 1.99 2.23 4rubD1 GLU 52 HG2 0.05 0.10 0.00 -0.04 2.34 2.45 4rubD1 GLU 52 HG3 0.11 -0.01 -0.15 -0.04 2.34 2.25 4rubD1 ALA 53 H -0.08 0.52 0.04 -0.55 8.40 8.34 4rubD1 ALA 53 HA -0.05 0.01 0.32 -0.75 4.34 3.87 4rubD1 ALA 53 HB3 -0.09 0.05 0.09 -0.04 1.41 1.42 4rubD1 GLY 54 H -0.15 0.78 -0.03 -0.55 8.43 8.48 4rubD1 GLY 54 HA2 -0.12 0.03 0.28 -0.51 4.01 3.69 4rubD1 GLY 54 HA3 -0.10 0.05 0.16 -0.51 4.01 3.60 4rubD1 ALA 55 H -0.05 0.26 -0.53 -0.55 8.40 7.53 4rubD1 ALA 55 HA 0.05 0.14 0.27 -0.75 4.34 4.04 4rubD1 ALA 55 HB3 0.16 0.01 -0.16 -0.04 1.41 1.38 4rubD1 ALA 56 H -0.10 0.65 -0.12 -0.55 8.40 8.28 4rubD1 ALA 56 HA -1.18 -0.02 0.44 -0.75 4.34 2.82 4rubD1 ALA 56 HB3 -0.18 0.03 0.07 -0.04 1.41 1.29 4rubD1 VAL 57 H -0.32 0.52 -0.08 -0.55 8.24 7.80 4rubD1 VAL 57 HA -0.51 0.01 0.28 -0.75 4.13 3.15 4rubD1 VAL 57 HB -0.36 0.07 0.05 -0.04 2.12 1.84 4rubD1 VAL 57 HG13 -0.99 -0.00 -0.20 -0.04 0.97 -0.26 4rubD1 VAL 57 HG23 -0.46 0.01 -0.08 -0.04 0.95 0.38 4rubD1 ALA 58 H -0.21 0.40 -0.33 -0.55 8.40 7.71 4rubD1 ALA 58 HA -0.09 0.07 0.32 -0.75 4.34 3.88 4rubD1 ALA 58 HB3 -0.05 0.01 -0.12 -0.04 1.41 1.21 4rubD1 ALA 59 H -0.52 0.54 -0.12 -0.55 8.40 7.75 4rubD1 ALA 59 HA -0.94 0.02 0.55 -0.75 4.34 3.22 4rubD1 ALA 59 HB3 -1.12 -0.03 0.09 -0.04 1.41 0.32 4rubD1 GLU 60 H -0.58 0.60 0.00 -0.55 8.60 8.07 4rubD1 GLU 60 HA -0.15 0.27 0.48 -0.75 4.29 4.13 4rubD1 GLU 60 HB2 -0.66 0.14 0.04 -0.04 2.09 1.58 4rubD1 GLU 60 HB3 -0.13 -0.07 0.11 -0.04 1.99 1.86 4rubD1 GLU 60 HG2 -0.42 -0.06 -0.13 -0.04 2.34 1.70 4rubD1 GLU 60 HG3 -0.36 -0.08 -0.03 -0.04 2.34 1.84 4rubD1 SER 61 H -0.16 0.06 -1.18 -0.55 8.46 6.64 4rubD1 SER 61 HA 0.00 0.18 0.75 -0.75 4.49 4.67 4rubD1 SER 61 HB2 -0.02 0.51 0.09 -0.04 3.95 4.49 4rubD1 SER 61 HB3 0.39 -0.06 -0.18 -0.04 3.93 4.04 4rubD1 SER 62 H -0.06 0.32 -0.10 -0.55 8.46 8.07 4rubD1 SER 62 HA 0.01 0.18 0.77 -0.75 4.49 4.70 4rubD1 SER 62 HB2 0.11 0.09 0.07 -0.04 3.95 4.17 4rubD1 SER 62 HB3 0.23 0.07 0.02 -0.04 3.93 4.21 4rubD1 THR 63 H 0.04 0.07 0.35 -0.55 8.28 8.18 4rubD1 THR 63 HA -0.00 0.41 1.37 -0.75 4.39 5.42 4rubD1 THR 63 HB 0.07 -0.05 0.04 -0.04 4.32 4.33 4rubD1 THR 63 HG23 0.08 0.02 -0.23 -0.04 1.22 1.04 4rubD1 GLY 64 H -0.12 0.24 0.26 -0.55 8.43 8.27 4rubD1 GLY 64 HA2 0.04 0.10 0.74 -0.51 4.01 4.38 4rubD1 GLY 64 HA3 -0.03 -0.00 0.32 -0.51 4.01 3.78 4rubD1 THR 65 H 0.07 0.15 0.16 -0.55 8.28 8.11 4rubD1 THR 65 HA 0.18 0.23 0.72 -0.75 4.39 4.76 4rubD1 THR 65 HB 0.06 0.13 -0.08 -0.04 4.32 4.39 4rubD1 THR 65 HG23 -0.13 -0.03 0.01 -0.04 1.22 1.02 4rubD1 TRP 66 H 0.37 0.13 0.13 -0.55 7.97 8.06 4rubD1 TRP 66 HA 0.11 0.16 0.63 -0.75 4.62 4.76 4rubD1 TRP 66 HB2 0.04 -0.00 0.14 -0.04 3.23 3.36 4rubD1 TRP 66 HB3 0.14 0.01 0.11 -0.04 3.23 3.45 4rubD1 TRP 66 HD1 0.06 0.01 0.07 -0.04 7.22 7.33 4rubD1 TRP 66 HE1 0.03 0.03 -0.02 -0.04 10.20 10.20 4rubD1 TRP 66 HE3 0.00 -0.01 -0.11 -0.04 7.59 7.43 4rubD1 TRP 66 HZ2 0.03 0.02 -0.04 -0.04 7.44 7.41 4rubD1 TRP 66 HZ3 0.01 -0.03 -0.02 -0.04 7.13 7.05 4rubD1 TRP 66 HH2 0.02 0.00 -0.03 -0.04 7.19 7.15 4rubD1 THR 67 H -0.60 0.11 -0.15 -0.55 8.28 7.09 4rubD1 THR 67 HA -0.27 0.17 0.63 -0.75 4.39 4.17 4rubD1 THR 67 HB -1.76 0.04 -0.15 -0.04 4.32 2.42 4rubD1 THR 67 HG23 -1.19 -0.00 -0.16 -0.04 1.22 -0.18 4rubD1 THR 68 H -0.12 0.14 0.03 -0.55 8.28 7.79 4rubD1 THR 68 HA 0.01 0.10 0.78 -0.75 4.39 4.52 4rubD1 THR 68 HB 0.04 0.08 0.18 -0.04 4.32 4.58 4rubD1 THR 68 HG23 0.27 0.00 -0.21 -0.04 1.22 1.24 4rubD1 VAL 69 H -0.02 0.25 0.16 -0.55 8.24 8.08 4rubD1 VAL 69 HA -0.05 0.09 0.83 -0.75 4.13 4.24 4rubD1 VAL 69 HB -0.26 -0.01 0.03 -0.04 2.12 1.83 4rubD1 VAL 69 HG13 -0.15 0.05 -0.20 -0.04 0.97 0.63 4rubD1 VAL 69 HG23 -0.16 -0.00 0.06 -0.04 0.95 0.81 4rubD1 TRP 70 H -0.53 0.19 0.12 -0.55 7.97 7.20 4rubD1 TRP 70 HA -0.57 0.11 0.32 -0.75 4.62 3.74 4rubD1 TRP 70 HB2 -0.57 0.07 0.04 -0.04 3.23 2.73 4rubD1 TRP 70 HB3 -2.17 0.01 0.12 -0.04 3.23 1.16 4rubD1 TRP 70 HD1 -0.48 0.00 0.09 -0.04 7.22 6.79 4rubD1 TRP 70 HE1 -0.12 0.03 0.01 -0.04 10.20 10.08 4rubD1 TRP 70 HE3 -0.15 0.02 -0.33 -0.04 7.59 7.09 4rubD1 TRP 70 HZ2 -0.06 0.01 -0.01 -0.04 7.44 7.33 4rubD1 TRP 70 HZ3 -0.07 0.05 -0.07 -0.04 7.13 7.01 4rubD1 TRP 70 HH2 -0.05 0.03 -0.02 -0.04 7.19 7.10 4rubD1 THR 71 H -1.20 0.06 -0.25 -0.55 8.28 6.35 4rubD1 THR 71 HA -0.70 0.10 0.33 -0.75 4.39 3.36 4rubD1 THR 71 HB -0.52 0.07 0.00 -0.04 4.32 3.83 4rubD1 THR 71 HG23 -1.62 0.00 0.02 -0.04 1.22 -0.43 4rubD1 ASP 72 H -0.19 0.38 -0.49 -0.55 8.40 7.55 4rubD1 ASP 72 HA -0.07 0.01 0.29 -0.75 4.63 4.11 4rubD1 ASP 72 HB2 -0.02 0.10 0.09 -0.04 2.71 2.84 4rubD1 ASP 72 HB3 -0.00 -0.00 0.02 -0.04 2.70 2.68 4rubD1 GLY 73 H -0.01 0.44 -0.25 -0.55 8.43 8.06 4rubD1 GLY 73 HA2 0.04 0.21 0.38 -0.51 4.01 4.13 4rubD1 GLY 73 HA3 0.07 -0.08 0.34 -0.51 4.01 3.82 4rubD1 LEU 74 H -0.04 0.42 -0.71 -0.55 8.37 7.49 4rubD1 LEU 74 HA 0.04 0.02 0.58 -0.75 4.35 4.23 4rubD1 LEU 74 HB2 -0.10 0.34 0.20 -0.04 1.64 2.04 4rubD1 LEU 74 HB3 -0.05 -0.05 0.01 -0.04 1.64 1.51 4rubD1 LEU 74 HG 0.03 -0.01 0.05 -0.04 1.64 1.66 4rubD1 LEU 74 HD13 0.22 -0.01 -0.06 -0.04 0.93 1.04 4rubD1 LEU 74 HD23 -0.18 -0.05 0.02 -0.04 0.89 0.64 4rubD1 THR 75 H -0.01 0.21 -0.10 -0.55 8.28 7.83 4rubD1 THR 75 HA 0.06 0.11 0.65 -0.75 4.39 4.45 4rubD1 THR 75 HB -0.01 -0.00 -0.07 -0.04 4.32 4.19 4rubD1 THR 75 HG23 -0.01 0.00 -0.04 -0.04 1.22 1.12 4rubD1 SER 76 H 0.17 0.14 0.09 -0.55 8.46 8.31 4rubD1 SER 76 HA 0.03 0.27 0.85 -0.75 4.49 4.89 4rubD1 SER 76 HB2 -0.00 0.04 0.09 -0.04 3.95 4.04 4rubD1 SER 76 HB3 0.02 0.12 -0.18 -0.04 3.93 3.85 4rubD1 LEU 77 H 0.02 0.33 0.12 -0.55 8.37 8.29 4rubD1 LEU 77 HA 0.10 0.04 0.44 -0.75 4.35 4.18 4rubD1 LEU 77 HB2 -0.04 0.08 0.02 -0.04 1.64 1.65 4rubD1 LEU 77 HB3 -0.02 -0.02 0.14 -0.04 1.64 1.69 4rubD1 LEU 77 HG 0.00 0.06 0.03 -0.04 1.64 1.69 4rubD1 LEU 77 HD13 0.08 0.00 -0.01 -0.04 0.93 0.96 4rubD1 LEU 77 HD23 0.04 0.01 -0.01 -0.04 0.89 0.88 4rubD1 ASP 78 H -0.03 0.10 -0.35 -0.55 8.40 7.58 4rubD1 ASP 78 HA -0.07 0.16 0.50 -0.75 4.63 4.47 4rubD1 ASP 78 HB2 -0.04 -0.02 0.05 -0.04 2.71 2.66 4rubD1 ASP 78 HB3 -0.04 0.05 0.03 -0.04 2.70 2.69 4rubD1 ARG 79 H -0.12 0.18 -0.26 -0.55 8.46 7.71 4rubD1 ARG 79 HA -0.18 0.07 0.41 -0.75 4.34 3.88 4rubD1 ARG 79 HB2 -0.35 0.06 0.14 -0.04 1.90 1.70 4rubD1 ARG 79 HB3 -1.21 0.04 -0.33 -0.04 1.80 0.26 4rubD1 ARG 79 HG2 -0.39 0.00 -0.01 -0.04 1.67 1.24 4rubD1 ARG 79 HG3 -0.21 -0.03 0.01 -0.04 1.67 1.40 4rubD1 ARG 79 HD2 -0.16 -0.02 0.02 -0.04 3.22 3.02 4rubD1 ARG 79 HD3 -0.52 0.02 -0.00 -0.04 3.22 2.68 4rubD1 TYR 80 H -0.06 0.03 -0.14 -0.55 8.29 7.57 4rubD1 TYR 80 HA -0.00 0.18 0.89 -0.75 4.56 4.88 4rubD1 TYR 80 HB2 -0.01 -0.06 0.05 -0.04 3.06 3.00 4rubD1 TYR 80 HB3 -0.01 0.04 -0.05 -0.04 2.98 2.91 4rubD1 TYR 80 HD2 -0.02 0.01 -0.06 -0.04 7.15 7.04 4rubD1 TYR 80 HE2 -0.01 -0.03 -0.04 -0.04 6.85 6.73 4rubD1 LYS 81 H 0.06 0.48 0.16 -0.55 8.42 8.57 4rubD1 LYS 81 HA 0.18 -0.19 0.43 -0.75 4.32 3.99 4rubD1 LYS 81 HB2 -0.01 -0.03 0.08 -0.04 1.87 1.87 4rubD1 LYS 81 HB3 -0.04 -0.08 0.18 -0.04 1.79 1.80 4rubD1 LYS 81 HG2 -0.10 0.12 0.06 -0.04 1.46 1.50 4rubD1 LYS 81 HG3 -0.11 0.02 -0.30 -0.04 1.46 1.02 4rubD1 LYS 81 HD2 -0.37 0.15 -0.05 -0.04 1.69 1.39 4rubD1 LYS 81 HD3 -0.36 -0.16 -0.05 -0.04 1.68 1.07 4rubD1 LYS 81 HE2 -0.13 -0.07 -0.02 -0.04 2.99 2.73 4rubD1 LYS 81 HE3 -0.16 -0.01 -0.02 -0.04 2.99 2.76 4rubD1 GLY 82 H 0.17 -0.10 0.27 -0.55 8.43 8.23 4rubD1 GLY 82 HA2 -0.08 0.22 0.73 -0.51 4.01 4.37 4rubD1 GLY 82 HA3 -0.06 0.02 0.36 -0.51 4.01 3.82 4rubD1 ARG 83 H -0.23 0.54 0.36 -0.55 8.46 8.58 4rubD1 ARG 83 HA 0.02 0.10 0.80 -0.75 4.34 4.50 4rubD1 ARG 83 HB2 -0.13 0.01 -0.07 -0.04 1.90 1.66 4rubD1 ARG 83 HB3 -0.19 0.15 -0.49 -0.04 1.80 1.23 4rubD1 ARG 83 HG2 -0.55 0.04 0.08 -0.04 1.67 1.20 4rubD1 ARG 83 HG3 -0.37 -0.08 -0.19 -0.04 1.67 0.99 4rubD1 ARG 83 HD2 -2.14 -0.10 -0.09 -0.04 3.22 0.84 4rubD1 ARG 83 HD3 -0.41 -0.01 -0.10 -0.04 3.22 2.66 4rubD1 CYS 84 H 0.08 0.75 0.30 -0.55 8.50 9.08 4rubD1 CYS 84 HA 0.09 0.26 0.73 -0.75 4.58 4.91 4rubD1 CYS 84 HB2 0.08 0.09 -0.12 -0.04 2.97 2.98 4rubD1 CYS 84 HB3 0.26 -0.05 0.21 -0.04 2.97 3.36 4rubD1 TYR 85 H 0.11 0.48 0.27 -0.55 8.29 8.60 4rubD1 TYR 85 HA -0.04 0.07 0.35 -0.75 4.56 4.19 4rubD1 TYR 85 HB2 0.12 0.14 0.08 -0.04 3.06 3.36 4rubD1 TYR 85 HB3 0.08 -0.01 -0.14 -0.04 2.98 2.87 4rubD1 TYR 85 HD2 0.06 0.14 -0.03 -0.04 7.15 7.29 4rubD1 TYR 85 HE2 0.11 -0.02 -0.29 -0.04 6.85 6.61 4rubD1 ARG 86 H -0.05 0.13 -0.06 -0.55 8.46 7.93 4rubD1 ARG 86 HA 0.09 -0.02 0.23 -0.75 4.34 3.89 4rubD1 ARG 86 HB2 -0.09 0.08 0.07 -0.04 1.90 1.92 4rubD1 ARG 86 HB3 -0.10 0.24 0.39 -0.04 1.80 2.30 4rubD1 ARG 86 HG2 -0.77 -0.12 -0.17 -0.04 1.67 0.56 4rubD1 ARG 86 HG3 -0.62 -0.01 -0.26 -0.04 1.67 0.74 4rubD1 ARG 86 HD2 -0.12 0.15 -0.03 -0.04 3.22 3.17 4rubD1 ARG 86 HD3 -0.56 -0.05 -0.08 -0.04 3.22 2.49 4rubD1 ILE 87 H 0.09 0.18 0.20 -0.55 8.25 8.18 4rubD1 ILE 87 HA 0.12 0.37 0.89 -0.75 4.18 4.81 4rubD1 ILE 87 HB -0.02 -0.01 0.01 -0.04 1.89 1.83 4rubD1 ILE 87 HG12 0.01 0.09 -0.22 -0.04 1.49 1.33 4rubD1 ILE 87 HG13 0.09 -0.05 -0.26 -0.04 1.21 0.94 4rubD1 ILE 87 HG23 -0.15 -0.02 -0.10 -0.04 0.93 0.63 4rubD1 ILE 87 HD13 -0.27 -0.01 -0.28 -0.04 0.88 0.28 4rubD1 GLU 88 H 0.21 0.31 0.27 -0.55 8.60 8.85 4rubD1 GLU 88 HA 0.11 0.12 0.73 -0.75 4.29 4.50 4rubD1 GLU 88 HB2 0.23 -0.01 0.06 -0.04 2.09 2.32 4rubD1 GLU 88 HB3 0.12 0.13 -0.07 -0.04 1.99 2.13 4rubD1 GLU 88 HG2 0.06 -0.01 0.07 -0.04 2.34 2.41 4rubD1 GLU 88 HG3 0.08 0.05 -0.18 -0.04 2.34 2.25 4rubD1 ARG 89 H 0.09 0.13 0.14 -0.55 8.46 8.27 4rubD1 ARG 89 HA -0.02 0.13 0.64 -0.75 4.34 4.34 4rubD1 ARG 89 HB2 0.02 0.00 0.07 -0.04 1.90 1.95 4rubD1 ARG 89 HB3 -0.09 0.14 -0.15 -0.04 1.80 1.66 4rubD1 ARG 89 HG2 -0.21 0.07 0.02 -0.04 1.67 1.51 4rubD1 ARG 89 HG3 0.13 -0.05 -0.01 -0.04 1.67 1.69 4rubD1 ARG 89 HD2 -0.03 0.00 -0.03 -0.04 3.22 3.12 4rubD1 ARG 89 HD3 -0.00 0.00 0.01 -0.04 3.22 3.18 4rubD1 VAL 90 H -0.19 0.59 0.31 -0.55 8.24 8.40 4rubD1 VAL 90 HA -0.00 0.04 0.48 -0.75 4.13 3.90 4rubD1 VAL 90 HB -0.09 0.06 0.05 -0.04 2.12 2.10 4rubD1 VAL 90 HG13 -0.00 0.02 -0.19 -0.04 0.97 0.76 4rubD1 VAL 90 HG23 -0.01 -0.00 -0.33 -0.04 0.95 0.57 4rubD1 VAL 91 H -0.01 0.19 0.07 -0.55 8.24 7.95 4rubD1 VAL 91 HA -0.02 -0.05 0.32 -0.75 4.13 3.62 4rubD1 VAL 91 HB -0.01 0.01 0.07 -0.04 2.12 2.16 4rubD1 VAL 91 HG13 -0.01 0.01 0.01 -0.04 0.97 0.94 4rubD1 VAL 91 HG23 -0.01 -0.00 -0.11 -0.04 0.95 0.79 4rubD1 GLY 92 H -0.03 0.05 0.19 -0.55 8.43 8.10 4rubD1 GLY 92 HA2 -0.02 -0.05 0.37 -0.51 4.01 3.81 4rubD1 GLY 92 HA3 -0.01 0.05 0.42 -0.51 4.01 3.96 4rubD1 GLU 93 H -0.05 0.12 0.09 -0.55 8.60 8.22 4rubD1 GLU 93 HA -0.03 0.01 0.38 -0.75 4.29 3.91 4rubD1 GLU 93 HB2 -0.03 0.15 -0.43 -0.04 2.09 1.75 4rubD1 GLU 93 HB3 -0.07 0.04 -0.11 -0.04 1.99 1.81 4rubD1 GLU 93 HG2 -0.02 0.01 -0.06 -0.04 2.34 2.24 4rubD1 GLU 93 HG3 -0.03 0.10 -0.03 -0.04 2.34 2.33 4rubD1 LYS 94 H -0.03 0.16 0.09 -0.55 8.42 8.08 4rubD1 LYS 94 HA -0.03 -0.03 0.39 -0.75 4.32 3.90 4rubD1 LYS 94 HB2 -0.01 0.02 0.14 -0.04 1.87 1.98 4rubD1 LYS 94 HB3 -0.01 0.07 -0.03 -0.04 1.79 1.78 4rubD1 LYS 94 HG2 -0.00 0.03 0.02 -0.04 1.46 1.47 4rubD1 LYS 94 HG3 -0.01 -0.02 0.05 -0.04 1.46 1.45 4rubD1 LYS 94 HD2 -0.00 0.00 0.01 -0.04 1.69 1.66 4rubD1 LYS 94 HD3 -0.01 -0.10 0.07 -0.04 1.68 1.60 4rubD1 LYS 94 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 4rubD1 LYS 94 HE3 0.00 0.03 0.02 -0.04 2.99 3.00 4rubD1 ASP 95 H -0.05 0.05 0.23 -0.55 8.40 8.08 4rubD1 ASP 95 HA -0.20 0.00 0.38 -0.75 4.63 4.06 4rubD1 ASP 95 HB2 0.01 -0.05 0.12 -0.04 2.71 2.75 4rubD1 ASP 95 HB3 0.03 0.08 0.14 -0.04 2.70 2.91 4rubD1 GLN 96 H -0.30 0.17 -0.22 -0.55 8.47 7.57 4rubD1 GLN 96 HA -0.02 0.25 1.02 -0.75 4.36 4.86 4rubD1 GLN 96 HB2 -0.03 0.11 -0.03 -0.04 2.15 2.16 4rubD1 GLN 96 HB3 -0.09 -0.14 -0.04 -0.04 2.02 1.71 4rubD1 GLN 96 HG2 -0.02 -0.07 -0.22 -0.04 2.40 2.05 4rubD1 GLN 96 HG3 0.01 0.08 -0.11 -0.04 2.39 2.33 4rubD1 GLN 96 HE21 0.02 -0.08 -0.07 -0.04 6.97 6.80 4rubD1 GLN 96 HE22 0.01 0.06 -0.06 -0.04 7.69 7.66 4rubD1 TYR 97 H 0.18 0.83 0.37 -0.55 8.29 9.12 4rubD1 TYR 97 HA 0.02 0.11 1.01 -0.75 4.56 4.95 4rubD1 TYR 97 HB2 -0.00 -0.05 -0.04 -0.04 3.06 2.93 4rubD1 TYR 97 HB3 0.02 -0.06 0.08 -0.04 2.98 2.98 4rubD1 TYR 97 HD2 0.00 0.13 -0.18 -0.04 7.15 7.06 4rubD1 TYR 97 HE2 -0.00 0.04 -0.11 -0.04 6.85 6.74 4rubD1 ILE 98 H 0.23 0.49 0.25 -0.55 8.25 8.66 4rubD1 ILE 98 HA 0.02 0.30 0.95 -0.75 4.18 4.70 4rubD1 ILE 98 HB 0.24 -0.08 0.09 -0.04 1.89 2.10 4rubD1 ILE 98 HG12 0.12 -0.03 -0.24 -0.04 1.49 1.30 4rubD1 ILE 98 HG13 0.19 -0.01 -0.12 -0.04 1.21 1.23 4rubD1 ILE 98 HG23 -0.33 0.00 -0.19 -0.04 0.93 0.38 4rubD1 ILE 98 HD13 0.04 0.08 -0.38 -0.04 0.88 0.58 4rubD1 ALA 99 H 0.04 0.58 0.30 -0.55 8.40 8.77 4rubD1 ALA 99 HA 0.09 0.08 0.83 -0.75 4.34 4.60 4rubD1 ALA 99 HB3 0.02 -0.02 0.07 -0.04 1.41 1.44 4rubD1 TYR 100 H 0.15 0.66 0.34 -0.55 8.29 8.89 4rubD1 TYR 100 HA 0.03 0.31 1.12 -0.75 4.56 5.27 4rubD1 TYR 100 HB2 -0.74 -0.04 0.10 -0.04 3.06 2.35 4rubD1 TYR 100 HB3 -0.32 0.00 -0.02 -0.04 2.98 2.59 4rubD1 TYR 100 HD2 0.10 0.07 -0.21 -0.04 7.15 7.07 4rubD1 TYR 100 HE2 -0.07 0.02 -0.14 -0.04 6.85 6.62 4rubD1 VAL 101 H 0.16 0.82 0.41 -0.55 8.24 9.09 4rubD1 VAL 101 HA 0.15 0.31 1.19 -0.75 4.13 5.03 4rubD1 VAL 101 HB 0.06 -0.01 -0.07 -0.04 2.12 2.07 4rubD1 VAL 101 HG13 -0.36 0.02 -0.25 -0.04 0.97 0.33 4rubD1 VAL 101 HG23 0.17 0.00 -0.29 -0.04 0.95 0.79 4rubD1 ALA 102 H -0.05 0.56 0.34 -0.55 8.40 8.71 4rubD1 ALA 102 HA 0.03 0.21 0.95 -0.75 4.34 4.76 4rubD1 ALA 102 HB3 -0.12 -0.01 0.03 -0.04 1.41 1.28 4rubD1 TYR 103 H 0.16 0.99 0.37 -0.55 8.29 9.27 4rubD1 TYR 103 HA 0.07 0.22 0.91 -0.75 4.56 5.01 4rubD1 TYR 103 HB2 0.20 -0.02 0.23 -0.04 3.06 3.42 4rubD1 TYR 103 HB3 0.36 0.10 0.01 -0.04 2.98 3.41 4rubD1 TYR 103 HD2 0.05 0.06 -0.11 -0.04 7.15 7.11 4rubD1 TYR 103 HE2 0.07 0.03 -0.19 -0.04 6.85 6.72 4rubD1 PRO 104 HA 0.10 -0.08 0.43 -0.51 4.44 4.38 4rubD1 PRO 104 HB2 0.07 -0.10 0.00 -0.04 2.28 2.22 4rubD1 PRO 104 HB3 0.04 0.01 0.12 -0.04 2.02 2.15 4rubD1 PRO 104 HG2 0.10 0.07 0.08 -0.04 2.03 2.25 4rubD1 PRO 104 HG3 0.01 0.18 -0.10 -0.04 2.03 2.08 4rubD1 PRO 104 HD2 0.13 0.12 0.19 -0.04 3.68 4.08 4rubD1 PRO 104 HD3 0.01 0.22 0.13 -0.04 3.65 3.97 4rubD1 LEU 105 H 0.09 0.08 0.12 -0.55 8.37 8.12 4rubD1 LEU 105 HA 0.16 0.14 0.41 -0.75 4.35 4.30 4rubD1 LEU 105 HB2 0.07 0.04 0.13 -0.04 1.64 1.84 4rubD1 LEU 105 HB3 0.09 -0.06 0.06 -0.04 1.64 1.69 4rubD1 LEU 105 HG 0.14 0.03 -0.12 -0.04 1.64 1.65 4rubD1 LEU 105 HD13 0.06 0.05 -0.02 -0.04 0.93 0.98 4rubD1 LEU 105 HD23 0.09 0.00 -0.05 -0.04 0.89 0.89 4rubD1 ASP 106 H 0.11 0.07 -0.10 -0.55 8.40 7.93 4rubD1 ASP 106 HA 0.13 0.04 0.33 -0.75 4.63 4.37 4rubD1 ASP 106 HB2 0.16 0.03 -0.01 -0.04 2.71 2.85 4rubD1 ASP 106 HB3 0.38 0.03 -0.10 -0.04 2.70 2.97 4rubD1 LEU 107 H 0.07 0.32 -0.66 -0.55 8.37 7.55 4rubD1 LEU 107 HA -0.12 0.07 0.60 -0.75 4.35 4.15 4rubD1 LEU 107 HB2 -0.58 0.13 -0.01 -0.04 1.64 1.14 4rubD1 LEU 107 HB3 -0.58 -0.05 0.04 -0.04 1.64 1.01 4rubD1 LEU 107 HG 0.06 0.06 0.00 -0.04 1.64 1.72 4rubD1 LEU 107 HD13 0.01 0.03 0.03 -0.04 0.93 0.96 4rubD1 LEU 107 HD23 0.02 -0.01 -0.07 -0.04 0.89 0.78 4rubD1 PHE 108 H 0.16 0.54 -0.06 -0.55 8.34 8.42 4rubD1 PHE 108 HA -0.00 0.08 0.99 -0.75 4.62 4.93 4rubD1 PHE 108 HB2 -0.27 0.04 0.01 -0.04 3.15 2.88 4rubD1 PHE 108 HB3 -0.06 -0.01 -0.04 -0.04 3.06 2.91 4rubD1 PHE 108 HD2 -0.14 0.03 0.00 -0.04 7.28 7.13 4rubD1 PHE 108 HE2 -0.16 0.07 -0.07 -0.04 7.38 7.18 4rubD1 PHE 108 HZ -0.48 -0.02 -0.03 -0.04 7.32 6.74 4rubD1 GLU 109 H 0.19 0.05 0.14 -0.55 8.60 8.43 4rubD1 GLU 109 HA 0.10 0.09 0.46 -0.75 4.29 4.19 4rubD1 GLU 109 HB2 0.05 0.03 0.10 -0.04 2.09 2.24 4rubD1 GLU 109 HB3 0.10 -0.11 0.15 -0.04 1.99 2.08 4rubD1 GLU 109 HG2 0.02 0.11 -0.08 -0.04 2.34 2.35 4rubD1 GLU 109 HG3 0.03 -0.04 0.12 -0.04 2.34 2.42 4rubD1 GLU 110 H 0.07 0.09 0.18 -0.55 8.60 8.40 4rubD1 GLU 110 HA 0.02 0.11 0.49 -0.75 4.29 4.15 4rubD1 GLU 110 HB2 -0.05 -0.03 0.10 -0.04 2.09 2.07 4rubD1 GLU 110 HB3 -0.10 0.09 0.14 -0.04 1.99 2.07 4rubD1 GLU 110 HG2 0.03 0.04 0.05 -0.04 2.34 2.42 4rubD1 GLU 110 HG3 0.13 0.07 0.04 -0.04 2.34 2.54 4rubD1 GLY 111 H -0.80 0.21 0.07 -0.55 8.43 7.36 4rubD1 GLY 111 HA2 -1.54 0.15 0.30 -0.51 4.01 2.41 4rubD1 GLY 111 HA3 -0.47 0.06 0.42 -0.51 4.01 3.52 4rubD1 SER 112 H -0.11 0.32 -0.66 -0.55 8.46 7.47 4rubD1 SER 112 HA -0.02 0.20 1.08 -0.75 4.49 4.99 4rubD1 SER 112 HB2 -0.01 0.22 -0.15 -0.04 3.95 3.96 4rubD1 SER 112 HB3 0.09 0.04 0.10 -0.04 3.93 4.12 4rubD1 VAL 113 H 0.06 0.31 0.11 -0.55 8.24 8.17 4rubD1 VAL 113 HA -0.07 0.12 0.36 -0.75 4.13 3.79 4rubD1 VAL 113 HB -0.52 -0.06 0.11 -0.04 2.12 1.61 4rubD1 VAL 113 HG13 -1.52 -0.00 -0.11 -0.04 0.97 -0.71 4rubD1 VAL 113 HG23 -0.19 0.10 0.03 -0.04 0.95 0.84 4rubD1 THR 114 H -0.06 0.11 -0.19 -0.55 8.28 7.60 4rubD1 THR 114 HA 0.04 0.03 0.33 -0.75 4.39 4.04 4rubD1 THR 114 HB 0.04 0.04 -0.01 -0.04 4.32 4.35 4rubD1 THR 114 HG23 0.07 0.03 -0.12 -0.04 1.22 1.15 4rubD1 ASN 115 H 0.07 0.12 -0.34 -0.55 8.53 7.83 4rubD1 ASN 115 HA 0.08 0.03 0.39 -0.75 4.76 4.51 4rubD1 ASN 115 HB2 0.08 -0.05 0.12 -0.04 2.88 3.00 4rubD1 ASN 115 HB3 0.18 0.17 0.19 -0.04 2.79 3.30 4rubD1 ASN 115 HD21 -0.01 0.10 0.04 -0.04 7.03 7.13 4rubD1 ASN 115 HD22 0.03 -0.06 0.05 -0.04 7.74 7.72 4rubD1 MET 116 H 0.21 0.51 -0.00 -0.55 8.47 8.64 4rubD1 MET 116 HA 0.45 0.04 0.37 -0.75 4.52 4.62 4rubD1 MET 116 HB2 0.19 0.04 0.06 -0.04 2.15 2.40 4rubD1 MET 116 HB3 0.13 0.03 0.12 -0.04 2.03 2.27 4rubD1 MET 116 HG2 0.11 -0.04 -0.28 -0.04 2.63 2.38 4rubD1 MET 116 HG3 -0.22 0.01 -0.00 -0.04 2.56 2.30 4rubD1 MET 116 HE3 0.08 -0.02 -0.10 -0.04 2.10 2.02 4rubD1 PHE 117 H 0.22 0.58 -0.25 -0.55 8.34 8.34 4rubD1 PHE 117 HA 0.00 -0.01 0.36 -0.75 4.62 4.22 4rubD1 PHE 117 HB2 0.02 0.04 0.04 -0.04 3.15 3.21 4rubD1 PHE 117 HB3 0.06 0.00 -0.12 -0.04 3.06 2.96 4rubD1 PHE 117 HD2 0.08 -0.01 -0.13 -0.04 7.28 7.17 4rubD1 PHE 117 HE2 0.10 -0.01 -0.11 -0.04 7.38 7.32 4rubD1 PHE 117 HZ 0.05 0.00 -0.19 -0.04 7.32 7.13 4rubD1 THR 118 H 0.17 0.61 -0.04 -0.55 8.28 8.46 4rubD1 THR 118 HA 0.09 -0.02 0.33 -0.75 4.39 4.04 4rubD1 THR 118 HB 0.05 0.09 0.14 -0.04 4.32 4.56 4rubD1 THR 118 HG23 0.04 -0.02 0.00 -0.04 1.22 1.20 4rubD1 SER 119 H 0.06 0.35 -0.37 -0.55 8.46 7.95 4rubD1 SER 119 HA -0.03 0.05 0.50 -0.75 4.49 4.26 4rubD1 SER 119 HB2 -0.10 -0.01 0.17 -0.04 3.95 3.97 4rubD1 SER 119 HB3 -0.20 0.20 0.06 -0.04 3.93 3.94 4rubD1 ILE 120 H -0.02 0.45 0.15 -0.55 8.25 8.27 4rubD1 ILE 120 HA 0.02 0.09 0.36 -0.75 4.18 3.90 4rubD1 ILE 120 HB -0.05 0.06 0.05 -0.04 1.89 1.90 4rubD1 ILE 120 HG12 -0.50 -0.05 -0.04 -0.04 1.49 0.86 4rubD1 ILE 120 HG13 -0.56 0.03 0.06 -0.04 1.21 0.70 4rubD1 ILE 120 HG23 0.02 -0.03 -0.24 -0.04 0.93 0.64 4rubD1 ILE 120 HD13 -0.15 0.02 -0.05 -0.04 0.88 0.66 4rubD1 VAL 121 H 0.02 0.57 -0.28 -0.55 8.24 8.00 4rubD1 VAL 121 HA 0.24 0.01 0.60 -0.75 4.13 4.23 4rubD1 VAL 121 HB -0.22 0.05 0.01 -0.04 2.12 1.92 4rubD1 VAL 121 HG13 -0.28 -0.01 -0.10 -0.04 0.97 0.55 4rubD1 VAL 121 HG23 -0.07 -0.03 -0.20 -0.04 0.95 0.62 4rubD1 GLY 122 H 0.05 0.42 -0.27 -0.55 8.43 8.09 4rubD1 GLY 122 HA2 0.04 -0.07 0.38 -0.51 4.01 3.84 4rubD1 GLY 122 HA3 0.04 0.26 0.49 -0.51 4.01 4.30 4rubD1 ASN 123 H 0.07 0.19 0.06 -0.55 8.53 8.31 4rubD1 ASN 123 HA 0.12 0.29 1.15 -0.75 4.76 5.57 4rubD1 ASN 123 HB2 0.15 0.15 0.02 -0.04 2.88 3.16 4rubD1 ASN 123 HB3 0.21 -0.07 -0.04 -0.04 2.79 2.85 4rubD1 ASN 123 HD21 0.06 -0.02 -0.04 -0.04 7.03 6.98 4rubD1 ASN 123 HD22 0.10 0.03 -0.01 -0.04 7.74 7.82 4rubD1 VAL 124 H 0.06 0.21 -0.02 -0.55 8.24 7.94 4rubD1 VAL 124 HA -0.14 -0.00 0.35 -0.75 4.13 3.58 4rubD1 VAL 124 HB -0.39 -0.06 -0.05 -0.04 2.12 1.57 4rubD1 VAL 124 HG13 -0.30 0.08 -0.09 -0.04 0.97 0.63 4rubD1 VAL 124 HG23 -0.00 0.02 -0.09 -0.04 0.95 0.84 4rubD1 PHE 125 H 0.47 0.19 -0.37 -0.55 8.34 8.07 4rubD1 PHE 125 HA 0.02 0.03 0.27 -0.75 4.62 4.18 4rubD1 PHE 125 HB2 0.04 0.08 -0.04 -0.04 3.15 3.18 4rubD1 PHE 125 HB3 0.05 0.01 0.07 -0.04 3.06 3.16 4rubD1 PHE 125 HD2 -0.34 -0.03 -0.01 -0.04 7.28 6.86 4rubD1 PHE 125 HE2 -0.05 0.05 0.03 -0.04 7.38 7.37 4rubD1 PHE 125 HZ 0.02 -0.09 -0.05 -0.04 7.32 7.16 4rubD1 GLY 126 H 0.27 0.38 -0.52 -0.55 8.43 8.02 4rubD1 GLY 126 HA2 0.15 0.21 0.76 -0.51 4.01 4.62 4rubD1 GLY 126 HA3 0.12 -0.05 0.25 -0.51 4.01 3.81 4rubD1 PHE 127 H 0.38 0.46 -0.18 -0.55 8.34 8.45 4rubD1 PHE 127 HA 0.01 -0.04 0.39 -0.75 4.62 4.23 4rubD1 PHE 127 HB2 -0.04 0.28 0.10 -0.04 3.15 3.45 4rubD1 PHE 127 HB3 -0.01 -0.20 -0.08 -0.04 3.06 2.73 4rubD1 PHE 127 HD2 0.03 -0.01 -0.02 -0.04 7.28 7.24 4rubD1 PHE 127 HE2 0.10 0.00 -0.11 -0.04 7.38 7.32 4rubD1 PHE 127 HZ 0.04 0.00 -0.04 -0.04 7.32 7.28 4rubD1 LYS 128 H -0.24 0.05 0.21 -0.55 8.42 7.88 4rubD1 LYS 128 HA -0.02 0.21 0.48 -0.75 4.32 4.23 4rubD1 LYS 128 HB2 -0.09 -0.10 0.18 -0.04 1.87 1.81 4rubD1 LYS 128 HB3 -0.04 0.00 0.01 -0.04 1.79 1.72 4rubD1 LYS 128 HG2 -0.05 0.04 0.08 -0.04 1.46 1.48 4rubD1 LYS 128 HG3 -0.10 0.06 0.09 -0.04 1.46 1.47 4rubD1 LYS 128 HD2 -0.12 -0.04 0.05 -0.04 1.69 1.55 4rubD1 LYS 128 HD3 -0.07 -0.02 0.03 -0.04 1.68 1.57 4rubD1 LYS 128 HE2 -0.06 0.00 0.03 -0.04 2.99 2.92 4rubD1 LYS 128 HE3 -0.08 0.04 0.03 -0.04 2.99 2.94 4rubD1 ALA 129 H 0.10 -0.01 -0.08 -0.55 8.40 7.87 4rubD1 ALA 129 HA 0.05 0.03 0.34 -0.75 4.34 4.01 4rubD1 ALA 129 HB3 0.14 -0.02 0.04 -0.04 1.41 1.53 4rubD1 LEU 130 H 0.11 0.31 -0.67 -0.55 8.37 7.57 4rubD1 LEU 130 HA 0.03 0.01 0.91 -0.75 4.35 4.55 4rubD1 LEU 130 HB2 0.06 0.15 -0.21 -0.04 1.64 1.59 4rubD1 LEU 130 HB3 0.00 0.07 0.05 -0.04 1.64 1.71 4rubD1 LEU 130 HG 0.05 -0.17 -0.18 -0.04 1.64 1.30 4rubD1 LEU 130 HD13 -0.12 0.02 -0.12 -0.04 0.93 0.67 4rubD1 LEU 130 HD23 -0.09 -0.01 -0.10 -0.04 0.89 0.65 4rubD1 ARG 131 H 0.04 0.41 0.34 -0.55 8.46 8.70 4rubD1 ARG 131 HA 0.02 0.18 0.87 -0.75 4.34 4.66 4rubD1 ARG 131 HB2 0.01 -0.07 0.08 -0.04 1.90 1.88 4rubD1 ARG 131 HB3 0.02 -0.03 -0.09 -0.04 1.80 1.66 4rubD1 ARG 131 HG2 0.03 0.14 -0.24 -0.04 1.67 1.56 4rubD1 ARG 131 HG3 0.03 0.14 0.05 -0.04 1.67 1.85 4rubD1 ARG 131 HD2 0.02 -0.01 -0.05 -0.04 3.22 3.14 4rubD1 ARG 131 HD3 0.02 -0.06 -0.05 -0.04 3.22 3.09 4rubD1 ALA 132 H 0.05 0.26 0.37 -0.55 8.40 8.53 4rubD1 ALA 132 HA 0.29 0.11 0.58 -0.75 4.34 4.57 4rubD1 ALA 132 HB3 0.13 0.04 0.01 -0.04 1.41 1.55 4rubD1 LEU 133 H 0.25 0.27 0.35 -0.55 8.37 8.70 4rubD1 LEU 133 HA -0.19 0.15 0.76 -0.75 4.35 4.31 4rubD1 LEU 133 HB2 -0.30 0.04 -0.17 -0.04 1.64 1.16 4rubD1 LEU 133 HB3 -0.78 -0.03 0.02 -0.04 1.64 0.80 4rubD1 LEU 133 HG -1.12 -0.00 -0.18 -0.04 1.64 0.30 4rubD1 LEU 133 HD13 -0.44 0.00 -0.10 -0.04 0.93 0.35 4rubD1 LEU 133 HD23 -0.77 -0.01 -0.27 -0.04 0.89 -0.20 4rubD1 ARG 134 H -0.16 0.29 0.14 -0.55 8.46 8.19 4rubD1 ARG 134 HA 0.13 0.24 0.72 -0.75 4.34 4.67 4rubD1 ARG 134 HB2 0.07 -0.12 -0.46 -0.04 1.90 1.35 4rubD1 ARG 134 HB3 0.02 0.11 -0.24 -0.04 1.80 1.65 4rubD1 ARG 134 HG2 0.04 -0.08 -0.40 -0.04 1.67 1.19 4rubD1 ARG 134 HG3 0.09 0.14 -0.57 -0.04 1.67 1.29 4rubD1 ARG 134 HD2 0.13 -0.08 -0.65 -0.04 3.22 2.58 4rubD1 ARG 134 HD3 0.11 0.00 -0.59 -0.04 3.22 2.70 4rubD1 LEU 135 H 0.30 0.58 0.37 -0.55 8.37 9.08 4rubD1 LEU 135 HA -0.09 0.08 0.76 -0.75 4.35 4.34 4rubD1 LEU 135 HB2 0.24 0.05 0.02 -0.04 1.64 1.90 4rubD1 LEU 135 HB3 0.13 -0.02 0.19 -0.04 1.64 1.90 4rubD1 LEU 135 HG -0.14 -0.08 -0.29 -0.04 1.64 1.09 4rubD1 LEU 135 HD13 -0.64 0.04 -0.12 -0.04 0.93 0.16 4rubD1 LEU 135 HD23 -0.15 0.00 -0.15 -0.04 0.89 0.55 4rubD1 GLU 136 H -0.23 0.66 0.40 -0.55 8.60 8.88 4rubD1 GLU 136 HA -0.06 0.06 0.80 -0.75 4.29 4.33 4rubD1 GLU 136 HB2 -0.59 0.19 0.20 -0.04 2.09 1.85 4rubD1 GLU 136 HB3 -0.66 -0.03 0.04 -0.04 1.99 1.30 4rubD1 GLU 136 HG2 -0.13 0.04 -0.11 -0.04 2.34 2.09 4rubD1 GLU 136 HG3 -0.24 -0.00 -0.04 -0.04 2.34 2.02 4rubD1 ASP 137 H -0.23 0.28 0.26 -0.55 8.40 8.17 4rubD1 ASP 137 HA 0.01 0.04 0.48 -0.75 4.63 4.41 4rubD1 ASP 137 HB2 -0.09 0.21 -0.57 -0.04 2.71 2.22 4rubD1 ASP 137 HB3 -0.00 -0.05 -0.11 -0.04 2.70 2.50 4rubD1 LEU 138 H 0.01 0.32 0.14 -0.55 8.37 8.30 4rubD1 LEU 138 HA -0.20 0.35 1.12 -0.75 4.35 4.87 4rubD1 LEU 138 HB2 -0.09 -0.06 0.01 -0.04 1.64 1.46 4rubD1 LEU 138 HB3 -0.18 0.10 -0.16 -0.04 1.64 1.36 4rubD1 LEU 138 HG -0.13 -0.11 -0.35 -0.04 1.64 1.01 4rubD1 LEU 138 HD13 -0.03 -0.00 -0.15 -0.04 0.93 0.71 4rubD1 LEU 138 HD23 -0.15 0.02 -0.13 -0.04 0.89 0.58 4rubD1 ARG 139 H -0.62 0.77 0.29 -0.55 8.46 8.35 4rubD1 ARG 139 HA -0.32 0.13 0.66 -0.75 4.34 4.06 4rubD1 ARG 139 HB2 -1.35 -0.05 0.02 -0.04 1.90 0.47 4rubD1 ARG 139 HB3 -0.50 -0.07 0.21 -0.04 1.80 1.39 4rubD1 ARG 139 HG2 -0.26 0.06 -0.04 -0.04 1.67 1.38 4rubD1 ARG 139 HG3 -0.13 -0.02 -0.04 -0.04 1.67 1.44 4rubD1 ARG 139 HD2 -0.15 0.02 -0.07 -0.04 3.22 2.98 4rubD1 ARG 139 HD3 -0.08 -0.07 -0.02 -0.04 3.22 3.00 4rubD1 ILE 140 H -0.35 0.19 0.09 -0.55 8.25 7.63 4rubD1 ILE 140 HA -0.20 0.17 0.72 -0.75 4.18 4.11 4rubD1 ILE 140 HB -0.37 0.02 0.08 -0.04 1.89 1.59 4rubD1 ILE 140 HG12 -0.26 0.02 -0.06 -0.04 1.49 1.15 4rubD1 ILE 140 HG13 -0.13 0.03 -0.11 -0.04 1.21 0.95 4rubD1 ILE 140 HG23 -0.03 0.01 -0.14 -0.04 0.93 0.73 4rubD1 ILE 140 HD13 -0.14 -0.02 -0.25 -0.04 0.88 0.43 4rubD1 PRO 141 HA -0.11 0.16 0.54 -0.51 4.44 4.53 4rubD1 PRO 141 HB2 -0.01 -0.15 0.08 -0.04 2.28 2.16 4rubD1 PRO 141 HB3 -0.06 0.23 -0.03 -0.04 2.02 2.11 4rubD1 PRO 141 HG2 0.04 -0.24 0.05 -0.04 2.03 1.83 4rubD1 PRO 141 HG3 -0.06 0.32 -0.15 -0.04 2.03 2.10 4rubD1 PRO 141 HD2 -0.15 0.02 0.24 -0.04 3.68 3.74 4rubD1 PRO 141 HD3 -0.16 0.43 0.13 -0.04 3.65 4.01 4rubD1 PRO 142 HA 0.02 0.13 0.44 -0.51 4.44 4.52 4rubD1 PRO 142 HB2 0.02 -0.01 0.09 -0.04 2.28 2.34 4rubD1 PRO 142 HB3 0.03 0.05 0.11 -0.04 2.02 2.17 4rubD1 PRO 142 HG2 0.01 -0.00 0.13 -0.04 2.03 2.12 4rubD1 PRO 142 HG3 -0.03 0.19 0.17 -0.04 2.03 2.32 4rubD1 PRO 142 HD2 -0.02 0.15 0.27 -0.04 3.68 4.04 4rubD1 PRO 142 HD3 -0.08 0.17 0.32 -0.04 3.65 4.02 4rubD1 ALA 143 H 0.03 0.13 -0.27 -0.55 8.40 7.75 4rubD1 ALA 143 HA 0.06 0.09 0.37 -0.75 4.34 4.10 4rubD1 ALA 143 HB3 0.06 0.01 0.04 -0.04 1.41 1.47 4rubD1 TYR 144 H 0.13 0.50 -0.40 -0.55 8.29 7.97 4rubD1 TYR 144 HA 0.10 0.10 0.69 -0.75 4.56 4.70 4rubD1 TYR 144 HB2 -0.03 -0.02 -0.02 -0.04 3.06 2.96 4rubD1 TYR 144 HB3 -0.08 0.05 0.04 -0.04 2.98 2.95 4rubD1 TYR 144 HD2 -0.05 0.02 -0.07 -0.04 7.15 7.00 4rubD1 TYR 144 HE2 0.04 0.01 -0.24 -0.04 6.85 6.62 4rubD1 VAL 145 H 0.06 0.55 0.02 -0.55 8.24 8.32 4rubD1 VAL 145 HA -0.02 -0.01 0.25 -0.75 4.13 3.59 4rubD1 VAL 145 HB 0.07 -0.05 0.05 -0.04 2.12 2.16 4rubD1 VAL 145 HG13 0.22 0.03 -0.24 -0.04 0.97 0.93 4rubD1 VAL 145 HG23 0.03 0.00 -0.12 -0.04 0.95 0.82 4rubD1 LYS 146 H 0.08 0.52 -0.16 -0.55 8.42 8.30 4rubD1 LYS 146 HA 0.07 0.13 0.37 -0.75 4.32 4.14 4rubD1 LYS 146 HB2 0.05 0.02 0.01 -0.04 1.87 1.91 4rubD1 LYS 146 HB3 0.03 -0.05 0.07 -0.04 1.79 1.80 4rubD1 LYS 146 HG2 0.06 0.04 0.06 -0.04 1.46 1.57 4rubD1 LYS 146 HG3 0.04 -0.11 0.02 -0.04 1.46 1.37 4rubD1 LYS 146 HD2 0.06 0.13 0.01 -0.04 1.69 1.85 4rubD1 LYS 146 HD3 0.05 -0.05 0.03 -0.04 1.68 1.67 4rubD1 LYS 146 HE2 0.03 -0.11 0.02 -0.04 2.99 2.89 4rubD1 LYS 146 HE3 0.03 0.02 0.07 -0.04 2.99 3.07 4rubD1 THR 147 H 0.10 0.47 -0.87 -0.55 8.28 7.43 4rubD1 THR 147 HA -0.07 0.18 0.88 -0.75 4.39 4.63 4rubD1 THR 147 HB -0.19 -0.12 0.20 -0.04 4.32 4.17 4rubD1 THR 147 HG23 0.01 0.02 -0.01 -0.04 1.22 1.20 4rubD1 PHE 148 H 0.24 0.65 -0.05 -0.55 8.34 8.62 4rubD1 PHE 148 HA -0.07 0.03 0.87 -0.75 4.62 4.69 4rubD1 PHE 148 HB2 -0.07 0.15 0.06 -0.04 3.15 3.25 4rubD1 PHE 148 HB3 -0.08 0.17 0.11 -0.04 3.06 3.22 4rubD1 PHE 148 HD2 -0.20 0.20 -0.15 -0.04 7.28 7.08 4rubD1 PHE 148 HE2 -0.85 -0.09 -0.25 -0.04 7.38 6.15 4rubD1 PHE 148 HZ -0.33 -0.04 -0.33 -0.04 7.32 6.58 4rubD1 GLN 149 H 0.09 0.08 0.22 -0.55 8.47 8.31 4rubD1 GLN 149 HA 0.01 0.10 0.57 -0.75 4.36 4.29 4rubD1 GLN 149 HB2 0.02 -0.09 0.06 -0.04 2.15 2.10 4rubD1 GLN 149 HB3 0.16 -0.04 0.14 -0.04 2.02 2.25 4rubD1 GLN 149 HG2 -0.00 0.34 -0.61 -0.04 2.40 2.09 4rubD1 GLN 149 HG3 -0.03 -0.04 -0.07 -0.04 2.39 2.21 4rubD1 GLN 149 HE21 -0.01 -0.01 -0.13 -0.04 6.97 6.77 4rubD1 GLN 149 HE22 -0.03 0.46 -0.32 -0.04 7.69 7.75 4rubD1 GLY 150 H 0.08 -0.01 0.09 -0.55 8.43 8.04 4rubD1 GLY 150 HA2 -0.06 0.31 0.24 -0.51 4.01 3.99 4rubD1 GLY 150 HA3 -0.06 0.14 0.50 -0.51 4.01 4.08 4rubD1 PRO 151 HA -0.11 -0.29 0.26 -0.51 4.44 3.79 4rubD1 PRO 151 HB2 -0.08 -0.13 -0.24 -0.04 2.28 1.79 4rubD1 PRO 151 HB3 -0.09 0.11 -0.12 -0.04 2.02 1.88 4rubD1 PRO 151 HG2 -0.12 -0.01 -0.19 -0.04 2.03 1.67 4rubD1 PRO 151 HG3 -0.16 0.09 -0.05 -0.04 2.03 1.87 4rubD1 PRO 151 HD2 -0.13 0.19 0.19 -0.04 3.68 3.89 4rubD1 PRO 151 HD3 -0.19 0.32 0.22 -0.04 3.65 3.96 4rubD1 PRO 152 HA -0.26 0.13 0.38 -0.51 4.44 4.19 4rubD1 PRO 152 HB2 -0.26 -0.08 0.02 -0.04 2.28 1.91 4rubD1 PRO 152 HB3 -0.29 0.09 -0.10 -0.04 2.02 1.67 4rubD1 PRO 152 HG2 -0.08 -0.11 -0.01 -0.04 2.03 1.79 4rubD1 PRO 152 HG3 -0.10 0.17 0.11 -0.04 2.03 2.17 4rubD1 PRO 152 HD2 -0.10 -0.10 -0.03 -0.04 3.68 3.40 4rubD1 PRO 152 HD3 -0.10 0.09 0.02 -0.04 3.65 3.62 4rubD1 HIS 153 H -0.13 -0.18 -0.25 -0.55 8.41 7.30 4rubD1 HIS 153 HA -0.02 0.35 0.91 -0.75 4.63 5.11 4rubD1 HIS 153 HB2 -0.02 -0.12 -0.05 -0.04 3.26 3.03 4rubD1 HIS 153 HB3 -0.01 -0.06 -0.06 -0.04 3.20 3.03 4rubD1 HIS 153 HD2 -0.05 -0.23 -0.07 -0.04 6.97 6.57 4rubD1 HIS 153 HE1 -0.03 0.03 -0.03 -0.04 7.75 7.68 4rubD1 GLY 154 H 0.04 -0.06 0.10 -0.55 8.43 7.96 4rubD1 GLY 154 HA2 -0.00 0.36 0.57 -0.51 4.01 4.43 4rubD1 GLY 154 HA3 0.00 0.12 0.57 -0.51 4.01 4.19 4rubD1 ILE 155 H 0.02 0.49 0.20 -0.55 8.25 8.40 4rubD1 ILE 155 HA 0.05 -0.00 0.31 -0.75 4.18 3.79 4rubD1 ILE 155 HB 0.03 -0.01 0.07 -0.04 1.89 1.94 4rubD1 ILE 155 HG12 0.03 -0.05 -0.13 -0.04 1.49 1.30 4rubD1 ILE 155 HG13 0.01 0.13 -0.25 -0.04 1.21 1.06 4rubD1 ILE 155 HG23 0.04 0.00 -0.16 -0.04 0.93 0.78 4rubD1 ILE 155 HD13 0.02 0.07 -0.14 -0.04 0.88 0.78 4rubD1 GLN 156 H 0.04 0.14 -0.10 -0.55 8.47 8.00 4rubD1 GLN 156 HA 0.07 0.08 0.59 -0.75 4.36 4.35 4rubD1 GLN 156 HB2 0.06 0.01 0.08 -0.04 2.15 2.26 4rubD1 GLN 156 HB3 0.05 0.03 0.14 -0.04 2.02 2.19 4rubD1 GLN 156 HG2 0.06 0.09 -0.33 -0.04 2.40 2.18 4rubD1 GLN 156 HG3 0.08 -0.03 -0.06 -0.04 2.39 2.33 4rubD1 GLN 156 HE21 0.04 0.00 -0.03 -0.04 6.97 6.94 4rubD1 GLN 156 HE22 0.06 -0.02 -0.07 -0.04 7.69 7.63 4rubD1 VAL 157 H 0.06 0.26 -0.05 -0.55 8.24 7.95 4rubD1 VAL 157 HA 0.05 0.03 0.44 -0.75 4.13 3.89 4rubD1 VAL 157 HB 0.11 0.13 0.01 -0.04 2.12 2.33 4rubD1 VAL 157 HG13 0.05 0.01 -0.07 -0.04 0.97 0.91 4rubD1 VAL 157 HG23 0.07 -0.01 0.08 -0.04 0.95 1.05 4rubD1 GLU 158 H 0.05 0.58 -0.31 -0.55 8.60 8.38 4rubD1 GLU 158 HA -0.02 0.05 0.27 -0.75 4.29 3.84 4rubD1 GLU 158 HB2 0.08 -0.08 -0.08 -0.04 2.09 1.97 4rubD1 GLU 158 HB3 0.07 0.10 -0.05 -0.04 1.99 2.07 4rubD1 GLU 158 HG2 0.13 0.05 -0.33 -0.04 2.34 2.15 4rubD1 GLU 158 HG3 0.10 -0.00 -0.04 -0.04 2.34 2.35 4rubD1 ARG 159 H 0.02 0.53 -0.17 -0.55 8.46 8.28 4rubD1 ARG 159 HA -0.13 0.03 0.43 -0.75 4.34 3.92 4rubD1 ARG 159 HB2 0.01 0.03 0.21 -0.04 1.90 2.12 4rubD1 ARG 159 HB3 -0.37 -0.04 -0.03 -0.04 1.80 1.32 4rubD1 ARG 159 HG2 -0.10 0.05 0.10 -0.04 1.67 1.68 4rubD1 ARG 159 HG3 -0.00 0.04 0.10 -0.04 1.67 1.77 4rubD1 ARG 159 HD2 0.08 -0.10 0.03 -0.04 3.22 3.18 4rubD1 ARG 159 HD3 -0.06 0.14 0.18 -0.04 3.22 3.44 4rubD1 ASP 160 H 0.04 0.78 -0.10 -0.55 8.40 8.58 4rubD1 ASP 160 HA 0.17 -0.04 0.25 -0.75 4.63 4.26 4rubD1 ASP 160 HB2 0.06 0.04 0.10 -0.04 2.71 2.86 4rubD1 ASP 160 HB3 0.08 -0.03 -0.03 -0.04 2.70 2.68 4rubD1 LYS 161 H -0.01 0.43 -0.43 -0.55 8.42 7.86 4rubD1 LYS 161 HA 0.00 0.07 0.67 -0.75 4.32 4.31 4rubD1 LYS 161 HB2 -0.04 0.05 0.18 -0.04 1.87 2.01 4rubD1 LYS 161 HB3 -0.04 -0.02 -0.03 -0.04 1.79 1.66 4rubD1 LYS 161 HG2 -0.05 0.13 0.02 -0.04 1.46 1.52 4rubD1 LYS 161 HG3 -0.17 -0.06 -0.08 -0.04 1.46 1.11 4rubD1 LYS 161 HD2 -0.05 0.02 0.02 -0.04 1.69 1.64 4rubD1 LYS 161 HD3 -0.02 -0.03 0.01 -0.04 1.68 1.60 4rubD1 LYS 161 HE2 -0.02 -0.04 -0.01 -0.04 2.99 2.88 4rubD1 LYS 161 HE3 -0.04 -0.04 -0.03 -0.04 2.99 2.84 4rubD1 LEU 162 H -0.02 0.50 0.08 -0.55 8.37 8.37 4rubD1 LEU 162 HA 0.01 0.04 0.49 -0.75 4.35 4.14 4rubD1 LEU 162 HB2 -0.04 0.03 0.04 -0.04 1.64 1.63 4rubD1 LEU 162 HB3 -0.01 -0.01 0.04 -0.04 1.64 1.62 4rubD1 LEU 162 HG 0.06 0.19 0.08 -0.04 1.64 1.93 4rubD1 LEU 162 HD13 0.31 -0.04 -0.12 -0.04 0.93 1.05 4rubD1 LEU 162 HD23 0.09 -0.00 -0.14 -0.04 0.89 0.80 4rubD1 ASN 163 H -0.06 0.16 -0.49 -0.55 8.53 7.59 4rubD1 ASN 163 HA -0.00 -0.00 0.22 -0.75 4.76 4.21 4rubD1 ASN 163 HB2 0.02 0.01 -0.42 -0.04 2.88 2.44 4rubD1 ASN 163 HB3 0.00 0.06 0.36 -0.04 2.79 3.16 4rubD1 ASN 163 HD21 0.09 -0.08 0.04 -0.04 7.03 7.04 4rubD1 ASN 163 HD22 0.06 0.02 0.08 -0.04 7.74 7.86 4rubD1 LYS 164 H -0.49 0.39 -0.05 -0.55 8.42 7.71 4rubD1 LYS 164 HA -0.24 0.17 1.00 -0.75 4.32 4.50 4rubD1 LYS 164 HB2 -0.18 -0.08 0.00 -0.04 1.87 1.57 4rubD1 LYS 164 HB3 -0.14 0.02 -0.11 -0.04 1.79 1.52 4rubD1 LYS 164 HG2 -0.10 0.06 -0.13 -0.04 1.46 1.25 4rubD1 LYS 164 HG3 -0.12 0.27 -0.57 -0.04 1.46 1.00 4rubD1 LYS 164 HD2 -0.16 -0.12 -0.08 -0.04 1.69 1.28 4rubD1 LYS 164 HD3 -0.16 -0.05 -0.05 -0.04 1.68 1.38 4rubD1 LYS 164 HE2 -0.10 0.10 0.01 -0.04 2.99 2.95 4rubD1 LYS 164 HE3 -0.26 -0.09 -0.02 -0.04 2.99 2.58 4rubD1 TYR 165 H 0.01 0.24 0.11 -0.55 8.29 8.11 4rubD1 TYR 165 HA 0.02 0.13 0.80 -0.75 4.56 4.75 4rubD1 TYR 165 HB2 0.01 0.04 -0.05 -0.04 3.06 3.02 4rubD1 TYR 165 HB3 0.01 -0.08 0.03 -0.04 2.98 2.91 4rubD1 TYR 165 HD2 0.01 0.02 -0.12 -0.04 7.15 7.03 4rubD1 TYR 165 HE2 0.01 0.04 -0.17 -0.04 6.85 6.69 4rubD1 GLY 166 H 0.15 0.06 0.11 -0.55 8.43 8.20 4rubD1 GLY 166 HA2 0.07 -0.08 0.34 -0.51 4.01 3.83 4rubD1 GLY 166 HA3 0.07 0.02 0.35 -0.51 4.01 3.94 4rubD1 ARG 167 H 0.05 -0.00 0.02 -0.55 8.46 7.97 4rubD1 ARG 167 HA 0.04 -0.09 0.34 -0.75 4.34 3.87 4rubD1 ARG 167 HB2 0.03 -0.06 0.05 -0.04 1.90 1.88 4rubD1 ARG 167 HB3 0.03 0.20 0.56 -0.04 1.80 2.55 4rubD1 ARG 167 HG2 0.02 0.14 -0.55 -0.04 1.67 1.24 4rubD1 ARG 167 HG3 0.00 -0.02 -0.61 -0.04 1.67 1.00 4rubD1 ARG 167 HD2 0.00 0.08 -0.11 -0.04 3.22 3.15 4rubD1 ARG 167 HD3 0.01 -0.08 -0.03 -0.04 3.22 3.08 4rubD1 PRO 168 HA 0.01 0.41 0.59 -0.51 4.44 4.94 4rubD1 PRO 168 HB2 0.04 -0.11 -0.05 -0.04 2.28 2.11 4rubD1 PRO 168 HB3 0.01 -0.01 -0.12 -0.04 2.02 1.86 4rubD1 PRO 168 HG2 0.07 -0.09 -0.11 -0.04 2.03 1.86 4rubD1 PRO 168 HG3 0.06 0.37 -0.09 -0.04 2.03 2.33 4rubD1 PRO 168 HD2 0.04 0.08 0.10 -0.04 3.68 3.85 4rubD1 PRO 168 HD3 0.04 0.01 0.13 -0.04 3.65 3.79 4rubD1 LEU 169 H -0.02 0.59 0.46 -0.55 8.37 8.86 4rubD1 LEU 169 HA -0.07 0.16 0.61 -0.75 4.35 4.30 4rubD1 LEU 169 HB2 0.02 0.00 0.18 -0.04 1.64 1.80 4rubD1 LEU 169 HB3 0.03 -0.09 -0.06 -0.04 1.64 1.49 4rubD1 LEU 169 HG -0.00 -0.03 -0.06 -0.04 1.64 1.51 4rubD1 LEU 169 HD13 -0.09 0.05 -0.08 -0.04 0.93 0.77 4rubD1 LEU 169 HD23 0.04 0.00 -0.05 -0.04 0.89 0.83 4rubD1 LEU 170 H -0.11 0.20 0.20 -0.55 8.37 8.11 4rubD1 LEU 170 HA 0.01 0.24 1.09 -0.75 4.35 4.93 4rubD1 LEU 170 HB2 -0.03 0.07 0.18 -0.04 1.64 1.82 4rubD1 LEU 170 HB3 0.05 -0.05 -0.04 -0.04 1.64 1.56 4rubD1 LEU 170 HG 0.04 0.09 -0.25 -0.04 1.64 1.48 4rubD1 LEU 170 HD13 -0.00 0.03 -0.11 -0.04 0.93 0.81 4rubD1 LEU 170 HD23 0.24 -0.01 -0.08 -0.04 0.89 1.00 4rubD1 GLY 171 H -0.03 0.81 0.37 -0.55 8.43 9.03 4rubD1 GLY 171 HA2 -0.01 0.38 0.87 -0.51 4.01 4.73 4rubD1 GLY 171 HA3 -0.03 -0.03 0.11 -0.51 4.01 3.55 4rubD1 CYS 172 H -0.10 0.49 0.20 -0.55 8.50 8.55 4rubD1 CYS 172 HA -0.04 -0.12 0.47 -0.75 4.58 4.13 4rubD1 CYS 172 HB2 0.03 0.11 -0.13 -0.04 2.97 2.94 4rubD1 CYS 172 HB3 -0.02 0.08 0.04 -0.04 2.97 3.03 4rubD1 THR 173 H -0.04 0.04 -0.16 -0.55 8.28 7.58 4rubD1 THR 173 HA -0.03 0.14 0.57 -0.75 4.39 4.31 4rubD1 THR 173 HB 0.02 -0.05 -0.00 -0.04 4.32 4.24 4rubD1 THR 173 HG23 0.07 0.06 -0.17 -0.04 1.22 1.14 4rubD1 ILE 174 H -0.01 0.30 0.18 -0.55 8.25 8.16 4rubD1 ILE 174 HA -0.08 0.04 0.33 -0.75 4.18 3.72 4rubD1 ILE 174 HB -0.40 -0.01 0.04 -0.04 1.89 1.47 4rubD1 ILE 174 HG12 -0.01 0.06 0.11 -0.04 1.49 1.60 4rubD1 ILE 174 HG13 -0.42 0.03 -0.01 -0.04 1.21 0.76 4rubD1 ILE 174 HG23 -0.47 0.01 -0.12 -0.04 0.93 0.32 4rubD1 ILE 174 HD13 -0.06 -0.01 -0.12 -0.04 0.88 0.64 4rubD1 LYS 175 H -0.04 0.24 0.21 -0.55 8.42 8.27 4rubD1 LYS 175 HA 0.03 0.08 0.26 -0.75 4.32 3.93 4rubD1 LYS 175 HB2 0.03 0.05 -0.05 -0.04 1.87 1.85 4rubD1 LYS 175 HB3 0.03 -0.13 0.05 -0.04 1.79 1.70 4rubD1 LYS 175 HG2 0.01 0.26 -0.73 -0.04 1.46 0.96 4rubD1 LYS 175 HG3 0.03 -0.12 -0.22 -0.04 1.46 1.11 4rubD1 LYS 175 HD2 0.03 -0.05 -0.05 -0.04 1.69 1.58 4rubD1 LYS 175 HD3 0.04 0.05 -0.11 -0.04 1.68 1.62 4rubD1 LYS 175 HE2 0.04 0.05 -0.12 -0.04 2.99 2.92 4rubD1 LYS 175 HE3 0.02 -0.14 -0.04 -0.04 2.99 2.79 4rubD1 PRO 176 HA 0.02 0.02 0.29 -0.51 4.44 4.26 4rubD1 PRO 176 HB2 -0.01 0.18 -0.12 -0.04 2.28 2.29 4rubD1 PRO 176 HB3 0.00 0.03 0.07 -0.04 2.02 2.08 4rubD1 PRO 176 HG2 -0.00 -0.00 -0.13 -0.04 2.03 1.85 4rubD1 PRO 176 HG3 -0.00 0.06 0.02 -0.04 2.03 2.06 4rubD1 PRO 176 HD2 0.01 0.08 0.22 -0.04 3.68 3.95 4rubD1 PRO 176 HD3 0.01 0.12 0.16 -0.04 3.65 3.90 4rubD1 LYS 177 H 0.02 0.10 0.09 -0.55 8.42 8.09 4rubD1 LYS 177 HA 0.07 0.05 0.36 -0.75 4.32 4.05 4rubD1 LYS 177 HB2 0.02 -0.01 0.18 -0.04 1.87 2.02 4rubD1 LYS 177 HB3 0.05 -0.00 -0.00 -0.04 1.79 1.79 4rubD1 LYS 177 HG2 0.04 -0.03 0.04 -0.04 1.46 1.47 4rubD1 LYS 177 HG3 0.03 0.00 0.08 -0.04 1.46 1.53 4rubD1 LYS 177 HD2 0.02 0.05 0.02 -0.04 1.69 1.74 4rubD1 LYS 177 HD3 0.03 0.01 -0.00 -0.04 1.68 1.67 4rubD1 LYS 177 HE2 0.03 0.00 -0.01 -0.04 2.99 2.97 4rubD1 LYS 177 HE3 0.02 0.05 -0.02 -0.04 2.99 3.00 4rubD1 LEU 178 H -0.02 0.10 0.00 -0.55 8.37 7.90 4rubD1 LEU 178 HA 0.08 0.16 0.69 -0.75 4.35 4.51 4rubD1 LEU 178 HB2 -0.10 -0.00 0.02 -0.04 1.64 1.51 4rubD1 LEU 178 HB3 -0.39 -0.01 0.02 -0.04 1.64 1.22 4rubD1 LEU 178 HG 0.27 0.02 -0.03 -0.04 1.64 1.86 4rubD1 LEU 178 HD13 0.22 0.02 -0.37 -0.04 0.93 0.77 4rubD1 LEU 178 HD23 0.05 -0.01 -0.07 -0.04 0.89 0.82 4rubD1 GLY 179 H -1.70 0.12 0.05 -0.55 8.43 6.36 4rubD1 GLY 179 HA2 -0.74 -0.02 0.28 -0.51 4.01 3.02 4rubD1 GLY 179 HA3 -0.30 0.17 0.66 -0.51 4.01 4.03 4rubD1 LEU 180 H 0.10 0.12 -0.22 -0.55 8.37 7.82 4rubD1 LEU 180 HA 0.09 0.10 0.54 -0.75 4.35 4.33 4rubD1 LEU 180 HB2 0.19 0.09 -0.12 -0.04 1.64 1.75 4rubD1 LEU 180 HB3 0.41 -0.00 -0.15 -0.04 1.64 1.86 4rubD1 LEU 180 HG 0.09 -0.08 -0.17 -0.04 1.64 1.44 4rubD1 LEU 180 HD13 0.05 -0.02 -0.00 -0.04 0.93 0.92 4rubD1 LEU 180 HD23 -0.01 0.01 -0.18 -0.04 0.89 0.67 4rubD1 SER 181 H 0.11 0.08 0.13 -0.55 8.46 8.22 4rubD1 SER 181 HA 0.17 0.33 0.62 -0.75 4.49 4.86 4rubD1 SER 181 HB2 0.06 0.05 0.18 -0.04 3.95 4.19 4rubD1 SER 181 HB3 0.07 0.13 0.11 -0.04 3.93 4.20 4rubD1 ALA 182 H 0.09 0.25 0.20 -0.55 8.40 8.39 4rubD1 ALA 182 HA 0.12 0.07 0.27 -0.75 4.34 4.05 4rubD1 ALA 182 HB3 0.25 0.02 0.00 -0.04 1.41 1.64 4rubD1 LYS 183 H -0.14 0.11 -0.14 -0.55 8.42 7.69 4rubD1 LYS 183 HA -0.58 0.08 0.35 -0.75 4.32 3.42 4rubD1 LYS 183 HB2 -0.60 0.04 0.08 -0.04 1.87 1.35 4rubD1 LYS 183 HB3 -0.21 -0.01 0.03 -0.04 1.79 1.56 4rubD1 LYS 183 HG2 -0.20 0.01 -0.19 -0.04 1.46 1.04 4rubD1 LYS 183 HG3 -0.51 -0.01 0.08 -0.04 1.46 0.98 4rubD1 LYS 183 HD2 -0.40 0.02 0.01 -0.04 1.69 1.27 4rubD1 LYS 183 HD3 -0.18 0.01 -0.01 -0.04 1.68 1.46 4rubD1 LYS 183 HE2 -0.09 0.01 -0.03 -0.04 2.99 2.83 4rubD1 LYS 183 HE3 -0.15 0.00 -0.01 -0.04 2.99 2.79 4rubD1 ASN 184 H -0.00 0.08 -0.22 -0.55 8.53 7.84 4rubD1 ASN 184 HA -0.00 0.08 0.50 -0.75 4.76 4.58 4rubD1 ASN 184 HB2 0.07 -0.14 0.16 -0.04 2.88 2.93 4rubD1 ASN 184 HB3 0.03 0.07 0.05 -0.04 2.79 2.90 4rubD1 ASN 184 HD21 0.01 0.08 0.04 -0.04 7.03 7.13 4rubD1 ASN 184 HD22 0.04 -0.12 0.10 -0.04 7.74 7.72 4rubD1 TYR 185 H 0.20 0.69 -0.23 -0.55 8.29 8.39 4rubD1 TYR 185 HA 0.05 0.00 0.28 -0.75 4.56 4.14 4rubD1 TYR 185 HB2 0.08 0.16 -0.00 -0.04 3.06 3.26 4rubD1 TYR 185 HB3 0.06 0.05 0.05 -0.04 2.98 3.10 4rubD1 TYR 185 HD2 0.05 -0.01 -0.15 -0.04 7.15 7.00 4rubD1 TYR 185 HE2 0.22 0.05 -0.11 -0.04 6.85 6.97 4rubD1 GLY 186 H 0.11 0.30 -0.25 -0.55 8.43 8.04 4rubD1 GLY 186 HA2 0.09 0.02 0.24 -0.51 4.01 3.85 4rubD1 GLY 186 HA3 0.09 0.05 0.15 -0.51 4.01 3.80 4rubD1 ARG 187 H 0.02 0.53 -0.18 -0.55 8.46 8.27 4rubD1 ARG 187 HA 0.11 0.01 0.39 -0.75 4.34 4.10 4rubD1 ARG 187 HB2 0.00 0.07 0.19 -0.04 1.90 2.12 4rubD1 ARG 187 HB3 0.02 0.06 0.26 -0.04 1.80 2.10 4rubD1 ARG 187 HG2 0.06 -0.02 -0.10 -0.04 1.67 1.57 4rubD1 ARG 187 HG3 0.06 0.00 0.03 -0.04 1.67 1.72 4rubD1 ARG 187 HD2 0.02 -0.01 0.02 -0.04 3.22 3.21 4rubD1 ARG 187 HD3 0.03 0.01 -0.00 -0.04 3.22 3.21 4rubD1 ALA 188 H 0.01 0.89 -0.01 -0.55 8.40 8.74 4rubD1 ALA 188 HA -0.01 -0.04 0.39 -0.75 4.34 3.92 4rubD1 ALA 188 HB3 -0.09 0.00 0.10 -0.04 1.41 1.39 4rubD1 VAL 189 H 0.00 0.64 -0.30 -0.55 8.24 8.04 4rubD1 VAL 189 HA 0.03 -0.07 0.39 -0.75 4.13 3.72 4rubD1 VAL 189 HB 0.03 0.10 0.21 -0.04 2.12 2.42 4rubD1 VAL 189 HG13 0.01 -0.01 -0.10 -0.04 0.97 0.83 4rubD1 VAL 189 HG23 -0.04 -0.02 -0.02 -0.04 0.95 0.83 4rubD1 TYR 190 H 0.18 0.63 0.04 -0.55 8.29 8.59 4rubD1 TYR 190 HA 0.02 0.02 0.34 -0.75 4.56 4.18 4rubD1 TYR 190 HB2 0.02 -0.08 0.14 -0.04 3.06 3.10 4rubD1 TYR 190 HB3 0.01 0.15 0.21 -0.04 2.98 3.31 4rubD1 TYR 190 HD2 0.02 0.00 0.04 -0.04 7.15 7.17 4rubD1 TYR 190 HE2 0.02 0.01 -0.11 -0.04 6.85 6.74 4rubD1 GLU 191 H 0.03 0.68 -0.23 -0.55 8.60 8.53 4rubD1 GLU 191 HA -0.44 0.02 0.41 -0.75 4.29 3.53 4rubD1 GLU 191 HB2 -0.03 0.11 0.14 -0.04 2.09 2.28 4rubD1 GLU 191 HB3 -0.07 -0.23 0.07 -0.04 1.99 1.72 4rubD1 GLU 191 HG2 0.10 0.08 0.02 -0.04 2.34 2.50 4rubD1 GLU 191 HG3 0.03 -0.06 0.00 -0.04 2.34 2.27 4rubD1 CYS 192 H -0.06 0.70 -0.02 -0.55 8.50 8.58 4rubD1 CYS 192 HA -0.07 -0.05 0.14 -0.75 4.58 3.85 4rubD1 CYS 192 HB2 -0.02 0.07 0.01 -0.04 2.97 2.99 4rubD1 CYS 192 HB3 -0.03 -0.05 -0.07 -0.04 2.97 2.78 4rubD1 LEU 193 H -0.04 0.79 -0.05 -0.55 8.37 8.51 4rubD1 LEU 193 HA -0.04 -0.00 0.53 -0.75 4.35 4.08 4rubD1 LEU 193 HB2 0.02 0.08 0.08 -0.04 1.64 1.77 4rubD1 LEU 193 HB3 0.02 0.07 -0.07 -0.04 1.64 1.62 4rubD1 LEU 193 HG 0.02 0.12 -0.13 -0.04 1.64 1.62 4rubD1 LEU 193 HD13 0.03 -0.04 -0.27 -0.04 0.93 0.60 4rubD1 LEU 193 HD23 0.09 -0.02 -0.20 -0.04 0.89 0.72 4rubD1 ARG 194 H -0.23 0.72 0.02 -0.55 8.46 8.41 4rubD1 ARG 194 HA -0.04 0.12 0.40 -0.75 4.34 4.07 4rubD1 ARG 194 HB2 -0.10 -0.03 0.03 -0.04 1.90 1.76 4rubD1 ARG 194 HB3 -0.18 -0.07 0.12 -0.04 1.80 1.64 4rubD1 ARG 194 HG2 -0.54 0.48 0.22 -0.04 1.67 1.79 4rubD1 ARG 194 HG3 -0.24 -0.03 -0.04 -0.04 1.67 1.33 4rubD1 ARG 194 HD2 -1.00 -0.05 -0.05 -0.04 3.22 2.08 4rubD1 ARG 194 HD3 -0.58 -0.13 -0.01 -0.04 3.22 2.46 4rubD1 GLY 195 H -0.12 0.27 -0.48 -0.55 8.43 7.55 4rubD1 GLY 195 HA2 -0.07 -0.03 0.47 -0.51 4.01 3.87 4rubD1 GLY 195 HA3 -0.08 0.04 0.40 -0.51 4.01 3.85 4rubD1 GLY 196 H -0.06 0.45 -0.07 -0.55 8.43 8.21 4rubD1 GLY 196 HA2 -0.04 0.11 0.20 -0.51 4.01 3.78 4rubD1 GLY 196 HA3 -0.05 0.09 0.85 -0.51 4.01 4.40 4rubD1 LEU 197 H -0.06 0.16 0.17 -0.55 8.37 8.10 4rubD1 LEU 197 HA -0.05 0.02 0.56 -0.75 4.35 4.13 4rubD1 LEU 197 HB2 -0.04 0.11 -0.02 -0.04 1.64 1.64 4rubD1 LEU 197 HB3 -0.04 0.01 -0.11 -0.04 1.64 1.46 4rubD1 LEU 197 HG 0.01 -0.13 -0.21 -0.04 1.64 1.26 4rubD1 LEU 197 HD13 0.01 -0.00 -0.15 -0.04 0.93 0.75 4rubD1 LEU 197 HD23 -0.02 0.00 -0.12 -0.04 0.89 0.71 4rubD1 ASP 198 H -0.16 0.47 0.32 -0.55 8.40 8.48 4rubD1 ASP 198 HA -0.28 0.26 0.67 -0.75 4.63 4.52 4rubD1 ASP 198 HB2 -0.44 -0.01 0.24 -0.04 2.71 2.46 4rubD1 ASP 198 HB3 -0.98 -0.00 0.03 -0.04 2.70 1.70 4rubD1 PHE 199 H -0.10 0.23 0.23 -0.55 8.34 8.15 4rubD1 PHE 199 HA -0.06 0.61 0.95 -0.75 4.62 5.36 4rubD1 PHE 199 HB2 -0.23 -0.18 -0.14 -0.04 3.15 2.56 4rubD1 PHE 199 HB3 -0.42 -0.03 -0.17 -0.04 3.06 2.39 4rubD1 PHE 199 HD2 0.03 -0.02 -0.17 -0.04 7.28 7.08 4rubD1 PHE 199 HE2 0.08 0.02 -0.21 -0.04 7.38 7.23 4rubD1 PHE 199 HZ 0.12 0.05 -0.17 -0.04 7.32 7.27 4rubD1 THR 200 H 0.02 0.41 0.45 -0.55 8.28 8.60 4rubD1 THR 200 HA -0.09 0.20 1.00 -0.75 4.39 4.75 4rubD1 THR 200 HB 0.17 -0.07 0.11 -0.04 4.32 4.50 4rubD1 THR 200 HG23 0.01 0.02 -0.05 -0.04 1.22 1.16 4rubD1 LYS 201 H -0.14 0.31 0.33 -0.55 8.42 8.36 4rubD1 LYS 201 HA -0.81 0.20 0.62 -0.75 4.32 3.57 4rubD1 LYS 201 HB2 -0.16 0.02 -0.04 -0.04 1.87 1.65 4rubD1 LYS 201 HB3 -0.68 -0.02 -0.45 -0.04 1.79 0.59 4rubD1 LYS 201 HG2 -0.08 -0.14 -0.27 -0.04 1.46 0.93 4rubD1 LYS 201 HG3 0.04 0.00 -0.53 -0.04 1.46 0.93 4rubD1 LYS 201 HD2 -0.05 0.04 -0.28 -0.04 1.69 1.36 4rubD1 LYS 201 HD3 0.14 -0.11 -0.26 -0.04 1.68 1.41 4rubD1 LYS 201 HE2 0.13 0.00 -0.17 -0.04 2.99 2.92 4rubD1 LYS 201 HE3 0.40 -0.04 -0.17 -0.04 2.99 3.14 4rubD1 ASP 202 H -0.01 0.42 0.17 -0.55 8.40 8.44 4rubD1 ASP 202 HA 0.40 0.04 0.65 -0.75 4.63 4.97 4rubD1 ASP 202 HB2 0.12 -0.07 0.11 -0.04 2.71 2.83 4rubD1 ASP 202 HB3 0.14 0.18 0.13 -0.04 2.70 3.10 4rubD1 ASP 203 H 0.24 0.18 0.22 -0.55 8.40 8.48 4rubD1 ASP 203 HA 0.06 0.06 0.48 -0.75 4.63 4.48 4rubD1 ASP 203 HB2 0.13 0.26 0.16 -0.04 2.71 3.23 4rubD1 ASP 203 HB3 0.07 -0.17 -0.02 -0.04 2.70 2.55 4rubD1 GLU 204 H -0.18 0.14 0.09 -0.55 8.60 8.10 4rubD1 GLU 204 HA -0.19 0.13 0.23 -0.75 4.29 3.71 4rubD1 GLU 204 HB2 -0.68 -0.04 0.06 -0.04 2.09 1.40 4rubD1 GLU 204 HB3 -1.64 0.02 0.08 -0.04 1.99 0.41 4rubD1 GLU 204 HG2 -0.20 0.09 -0.34 -0.04 2.34 1.85 4rubD1 GLU 204 HG3 -0.33 -0.08 -0.06 -0.04 2.34 1.84 4rubD1 ASN 205 H -0.02 0.04 -0.59 -0.55 8.53 7.41 4rubD1 ASN 205 HA -0.02 0.24 0.77 -0.75 4.76 5.00 4rubD1 ASN 205 HB2 0.04 0.02 0.11 -0.04 2.88 3.00 4rubD1 ASN 205 HB3 -0.01 -0.00 -0.08 -0.04 2.79 2.65 4rubD1 ASN 205 HD21 0.04 -0.03 -0.08 -0.04 7.03 6.92 4rubD1 ASN 205 HD22 0.03 0.04 -0.05 -0.04 7.74 7.72 4rubD1 VAL 206 H 0.05 0.69 -0.22 -0.55 8.24 8.21 4rubD1 VAL 206 HA 0.13 0.04 0.70 -0.75 4.13 4.25 4rubD1 VAL 206 HB 0.12 0.08 0.26 -0.04 2.12 2.55 4rubD1 VAL 206 HG13 -0.03 0.00 -0.09 -0.04 0.97 0.81 4rubD1 VAL 206 HG23 0.26 -0.04 0.06 -0.04 0.95 1.19 4rubD1 ASN 207 H 0.03 0.09 -0.11 -0.55 8.53 7.99 4rubD1 ASN 207 HA 0.06 0.27 0.72 -0.75 4.76 5.05 4rubD1 ASN 207 HB2 -0.00 -0.14 0.09 -0.04 2.88 2.79 4rubD1 ASN 207 HB3 -0.01 0.16 0.05 -0.04 2.79 2.94 4rubD1 ASN 207 HD21 -0.02 0.05 -0.24 -0.04 7.03 6.78 4rubD1 ASN 207 HD22 0.02 0.28 -0.74 -0.04 7.74 7.26 4rubD1 SER 208 H -0.01 0.25 0.04 -0.55 8.46 8.19 4rubD1 SER 208 HA 0.00 0.13 0.79 -0.75 4.49 4.66 4rubD1 SER 208 HB2 0.28 0.12 -0.06 -0.04 3.95 4.24 4rubD1 SER 208 HB3 0.11 0.05 0.17 -0.04 3.93 4.22 4rubD1 GLN 209 H -0.30 0.71 0.28 -0.55 8.47 8.63 4rubD1 GLN 209 HA -0.13 0.21 0.74 -0.75 4.36 4.43 4rubD1 GLN 209 HB2 -1.08 -0.04 0.09 -0.04 2.15 1.07 4rubD1 GLN 209 HB3 -0.31 0.00 0.15 -0.04 2.02 1.82 4rubD1 GLN 209 HG2 0.07 0.04 0.02 -0.04 2.40 2.49 4rubD1 GLN 209 HG3 -0.06 0.16 -0.14 -0.04 2.39 2.30 4rubD1 GLN 209 HE21 0.12 0.46 0.28 -0.04 6.97 7.79 4rubD1 GLN 209 HE22 0.13 0.00 0.04 -0.04 7.69 7.82 4rubD1 PRO 210 HA -0.04 0.09 0.37 -0.51 4.44 4.35 4rubD1 PRO 210 HB2 0.09 0.04 0.01 -0.04 2.28 2.38 4rubD1 PRO 210 HB3 0.02 0.07 0.09 -0.04 2.02 2.17 4rubD1 PRO 210 HG2 0.06 0.07 0.09 -0.04 2.03 2.21 4rubD1 PRO 210 HG3 0.01 0.08 0.09 -0.04 2.03 2.17 4rubD1 PRO 210 HD2 0.01 0.09 0.22 -0.04 3.68 3.95 4rubD1 PRO 210 HD3 -0.04 0.20 0.23 -0.04 3.65 4.00 4rubD1 PHE 211 H -0.07 0.05 -0.23 -0.55 8.34 7.54 4rubD1 PHE 211 HA 0.02 0.16 0.51 -0.75 4.62 4.56 4rubD1 PHE 211 HB2 0.04 0.09 -0.14 -0.04 3.15 3.10 4rubD1 PHE 211 HB3 0.03 0.03 0.02 -0.04 3.06 3.10 4rubD1 PHE 211 HD2 0.04 0.18 -0.12 -0.04 7.28 7.34 4rubD1 PHE 211 HE2 0.05 0.11 0.03 -0.04 7.38 7.52 4rubD1 PHE 211 HZ 0.04 0.10 0.04 -0.04 7.32 7.47 4rubD1 MET 212 H -0.66 0.19 -0.25 -0.55 8.47 7.20 4rubD1 MET 212 HA -0.04 -0.04 0.64 -0.75 4.52 4.33 4rubD1 MET 212 HB2 0.15 0.18 -0.08 -0.04 2.15 2.36 4rubD1 MET 212 HB3 -0.07 -0.05 -0.02 -0.04 2.03 1.85 4rubD1 MET 212 HG2 -0.06 0.04 -0.33 -0.04 2.63 2.24 4rubD1 MET 212 HG3 0.03 -0.17 0.04 -0.04 2.56 2.42 4rubD1 MET 212 HE3 -0.13 0.00 -0.10 -0.04 2.10 1.84 4rubD1 ARG 213 H -0.08 0.11 0.16 -0.55 8.46 8.09 4rubD1 ARG 213 HA -0.09 0.07 0.84 -0.75 4.34 4.40 4rubD1 ARG 213 HB2 -0.15 0.00 0.15 -0.04 1.90 1.86 4rubD1 ARG 213 HB3 -0.21 0.01 0.10 -0.04 1.80 1.66 4rubD1 ARG 213 HG2 -0.12 0.10 -0.23 -0.04 1.67 1.39 4rubD1 ARG 213 HG3 -0.11 0.04 -0.20 -0.04 1.67 1.36 4rubD1 ARG 213 HD2 -0.07 0.06 -0.10 -0.04 3.22 3.07 4rubD1 ARG 213 HD3 -0.08 -0.02 -0.05 -0.04 3.22 3.03 4rubD1 TRP 214 H 0.16 0.18 0.28 -0.55 7.97 8.04 4rubD1 TRP 214 HA -0.04 0.12 0.46 -0.75 4.62 4.40 4rubD1 TRP 214 HB2 -0.29 0.12 0.05 -0.04 3.23 3.07 4rubD1 TRP 214 HB3 -0.12 0.14 0.11 -0.04 3.23 3.32 4rubD1 TRP 214 HD1 -0.15 -0.03 0.07 -0.04 7.22 7.08 4rubD1 TRP 214 HE1 -0.16 0.02 -0.01 -0.04 10.20 10.02 4rubD1 TRP 214 HE3 -2.06 0.00 -0.27 -0.04 7.59 5.22 4rubD1 TRP 214 HZ2 -0.22 0.02 -0.06 -0.04 7.44 7.14 4rubD1 TRP 214 HZ3 -0.29 0.07 -0.00 -0.04 7.13 6.87 4rubD1 TRP 214 HH2 -0.27 0.11 -0.02 -0.04 7.19 6.97 4rubD1 ARG 215 H -1.63 0.07 -0.20 -0.55 8.46 6.15 4rubD1 ARG 215 HA -1.28 0.18 0.38 -0.75 4.34 2.86 4rubD1 ARG 215 HB2 -1.81 -0.02 0.07 -0.04 1.90 0.10 4rubD1 ARG 215 HB3 -0.79 0.02 -0.07 -0.04 1.80 0.92 4rubD1 ARG 215 HG2 -0.87 0.02 0.07 -0.04 1.67 0.84 4rubD1 ARG 215 HG3 -1.71 0.05 0.03 -0.04 1.67 -0.00 4rubD1 ARG 215 HD2 -0.83 0.06 -0.00 -0.04 3.22 2.40 4rubD1 ARG 215 HD3 -0.64 -0.03 -0.01 -0.04 3.22 2.49 4rubD1 ASP 216 H -0.33 0.15 -0.20 -0.55 8.40 7.47 4rubD1 ASP 216 HA -0.14 0.10 0.53 -0.75 4.63 4.36 4rubD1 ASP 216 HB2 -0.06 0.01 0.23 -0.04 2.71 2.84 4rubD1 ASP 216 HB3 0.11 -0.07 0.08 -0.04 2.70 2.78 4rubD1 ARG 217 H 0.01 0.59 0.01 -0.55 8.46 8.52 4rubD1 ARG 217 HA 0.17 -0.01 0.40 -0.75 4.34 4.14 4rubD1 ARG 217 HB2 -0.02 -0.07 0.01 -0.04 1.90 1.79 4rubD1 ARG 217 HB3 0.20 0.16 0.07 -0.04 1.80 2.19 4rubD1 ARG 217 HG2 -0.01 -0.04 -0.10 -0.04 1.67 1.49 4rubD1 ARG 217 HG3 -0.40 -0.03 -0.03 -0.04 1.67 1.17 4rubD1 ARG 217 HD2 0.06 0.03 -0.09 -0.04 3.22 3.18 4rubD1 ARG 217 HD3 -0.62 -0.03 -0.06 -0.04 3.22 2.47 4rubD1 PHE 218 H 0.41 0.61 -0.19 -0.55 8.34 8.61 4rubD1 PHE 218 HA 0.09 0.01 0.23 -0.75 4.62 4.19 4rubD1 PHE 218 HB2 0.29 0.05 0.09 -0.04 3.15 3.53 4rubD1 PHE 218 HB3 0.14 0.04 -0.10 -0.04 3.06 3.09 4rubD1 PHE 218 HD2 0.32 -0.03 -0.01 -0.04 7.28 7.52 4rubD1 PHE 218 HE2 0.23 0.09 -0.07 -0.04 7.38 7.59 4rubD1 PHE 218 HZ 0.08 0.07 -0.30 -0.04 7.32 7.14 4rubD1 LEU 219 H 0.13 0.34 -0.28 -0.55 8.37 8.01 4rubD1 LEU 219 HA 0.02 0.10 0.55 -0.75 4.35 4.27 4rubD1 LEU 219 HB2 0.10 0.08 0.16 -0.04 1.64 1.93 4rubD1 LEU 219 HB3 -0.26 0.01 0.22 -0.04 1.64 1.57 4rubD1 LEU 219 HG -0.06 0.02 0.09 -0.04 1.64 1.64 4rubD1 LEU 219 HD13 -0.03 -0.00 0.02 -0.04 0.93 0.88 4rubD1 LEU 219 HD23 -0.56 -0.02 -0.15 -0.04 0.89 0.12 4rubD1 PHE 220 H 0.01 0.51 -0.04 -0.55 8.34 8.27 4rubD1 PHE 220 HA 0.03 0.12 0.50 -0.75 4.62 4.51 4rubD1 PHE 220 HB2 0.04 0.06 -0.02 -0.04 3.15 3.20 4rubD1 PHE 220 HB3 0.03 -0.06 0.01 -0.04 3.06 3.00 4rubD1 PHE 220 HD2 0.02 0.02 -0.09 -0.04 7.28 7.20 4rubD1 PHE 220 HE2 0.01 -0.01 -0.01 -0.04 7.38 7.33 4rubD1 PHE 220 HZ 0.01 0.02 0.00 -0.04 7.32 7.31 4rubD1 CYS 221 H 0.11 0.95 0.07 -0.55 8.50 9.08 4rubD1 CYS 221 HA 0.01 -0.04 0.42 -0.75 4.58 4.22 4rubD1 CYS 221 HB2 -0.13 0.14 -0.10 -0.04 2.97 2.84 4rubD1 CYS 221 HB3 -0.37 -0.05 0.01 -0.04 2.97 2.53 4rubD1 ALA 222 H 0.01 0.26 -0.75 -0.55 8.40 7.38 4rubD1 ALA 222 HA -0.22 0.06 0.45 -0.75 4.34 3.87 4rubD1 ALA 222 HB3 -0.05 0.08 0.12 -0.04 1.41 1.52 4rubD1 GLU 223 H 0.05 0.35 -0.00 -0.55 8.60 8.45 4rubD1 GLU 223 HA 0.13 0.07 0.38 -0.75 4.29 4.11 4rubD1 GLU 223 HB2 0.11 0.04 0.23 -0.04 2.09 2.43 4rubD1 GLU 223 HB3 0.12 -0.02 0.11 -0.04 1.99 2.17 4rubD1 GLU 223 HG2 0.05 -0.01 -0.03 -0.04 2.34 2.31 4rubD1 GLU 223 HG3 0.07 0.02 0.07 -0.04 2.34 2.46 4rubD1 ALA 224 H 0.06 0.48 -0.16 -0.55 8.40 8.23 4rubD1 ALA 224 HA 0.00 0.02 0.39 -0.75 4.34 4.00 4rubD1 ALA 224 HB3 0.11 -0.03 0.08 -0.04 1.41 1.53 4rubD1 LEU 225 H -0.03 0.66 -0.08 -0.55 8.37 8.37 4rubD1 LEU 225 HA 0.07 0.01 0.42 -0.75 4.35 4.10 4rubD1 LEU 225 HB2 0.00 -0.02 -0.09 -0.04 1.64 1.49 4rubD1 LEU 225 HB3 -0.01 -0.00 0.05 -0.04 1.64 1.64 4rubD1 LEU 225 HG -0.39 0.08 0.10 -0.04 1.64 1.38 4rubD1 LEU 225 HD13 -0.39 0.04 -0.30 -0.04 0.93 0.23 4rubD1 LEU 225 HD23 -0.02 -0.04 -0.07 -0.04 0.89 0.72 4rubD1 TYR 226 H -0.04 0.57 -0.39 -0.55 8.29 7.88 4rubD1 TYR 226 HA 0.04 0.08 0.53 -0.75 4.56 4.45 4rubD1 TYR 226 HB2 0.01 0.11 0.15 -0.04 3.06 3.30 4rubD1 TYR 226 HB3 0.01 -0.06 0.05 -0.04 2.98 2.94 4rubD1 TYR 226 HD2 0.01 -0.05 -0.03 -0.04 7.15 7.04 4rubD1 TYR 226 HE2 0.00 0.05 -0.00 -0.04 6.85 6.86 4rubD1 LYS 227 H 0.10 0.41 -0.17 -0.55 8.42 8.20 4rubD1 LYS 227 HA 0.04 0.02 0.39 -0.75 4.32 4.02 4rubD1 LYS 227 HB2 -0.11 0.10 0.19 -0.04 1.87 2.01 4rubD1 LYS 227 HB3 -0.19 0.01 0.15 -0.04 1.79 1.73 4rubD1 LYS 227 HG2 -0.11 -0.01 0.01 -0.04 1.46 1.30 4rubD1 LYS 227 HG3 -0.15 -0.02 0.03 -0.04 1.46 1.29 4rubD1 LYS 227 HD2 -0.79 -0.04 -0.01 -0.04 1.69 0.82 4rubD1 LYS 227 HD3 -1.77 0.01 -0.05 -0.04 1.68 -0.17 4rubD1 LYS 227 HE2 -0.28 -0.04 -0.02 -0.04 2.99 2.61 4rubD1 LYS 227 HE3 -0.35 -0.01 -0.03 -0.04 2.99 2.56 4rubD1 ALA 228 H 0.25 0.61 0.07 -0.55 8.40 8.79 4rubD1 ALA 228 HA 0.28 -0.02 0.41 -0.75 4.34 4.26 4rubD1 ALA 228 HB3 0.16 0.01 0.03 -0.04 1.41 1.57 4rubD1 GLN 229 H 0.13 0.35 -0.57 -0.55 8.47 7.84 4rubD1 GLN 229 HA 0.06 0.22 0.57 -0.75 4.36 4.46 4rubD1 GLN 229 HB2 0.09 -0.03 0.10 -0.04 2.15 2.27 4rubD1 GLN 229 HB3 0.15 0.07 0.12 -0.04 2.02 2.31 4rubD1 GLN 229 HG2 0.07 -0.08 -0.25 -0.04 2.40 2.10 4rubD1 GLN 229 HG3 0.06 0.15 -0.23 -0.04 2.39 2.32 4rubD1 GLN 229 HE21 0.14 0.01 -0.02 -0.04 6.97 7.06 4rubD1 GLN 229 HE22 0.09 -0.02 -0.10 -0.04 7.69 7.62 4rubD1 ALA 230 H 0.10 0.44 -0.04 -0.55 8.40 8.35 4rubD1 ALA 230 HA 0.05 0.04 0.41 -0.75 4.34 4.09 4rubD1 ALA 230 HB3 0.05 0.01 0.11 -0.04 1.41 1.55 4rubD1 GLU 231 H 0.09 0.41 -0.14 -0.55 8.60 8.41 4rubD1 GLU 231 HA 0.06 -0.02 0.37 -0.75 4.29 3.95 4rubD1 GLU 231 HB2 0.16 0.05 0.10 -0.04 2.09 2.35 4rubD1 GLU 231 HB3 0.10 0.05 0.13 -0.04 1.99 2.23 4rubD1 GLU 231 HG2 0.06 0.06 -0.13 -0.04 2.34 2.29 4rubD1 GLU 231 HG3 0.08 -0.05 0.01 -0.04 2.34 2.34 4rubD1 THR 232 H 0.06 0.40 -0.08 -0.55 8.28 8.11 4rubD1 THR 232 HA 0.03 0.06 0.52 -0.75 4.39 4.24 4rubD1 THR 232 HB 0.01 -0.03 0.01 -0.04 4.32 4.27 4rubD1 THR 232 HG23 0.01 0.03 0.10 -0.04 1.22 1.31 4rubD1 GLY 233 H 0.04 0.60 -0.21 -0.55 8.43 8.31 4rubD1 GLY 233 HA2 0.03 0.00 0.26 -0.51 4.01 3.79 4rubD1 GLY 233 HA3 0.02 0.05 0.52 -0.51 4.01 4.10 4rubD1 GLU 234 H 0.02 0.19 -0.05 -0.55 8.60 8.21 4rubD1 GLU 234 HA 0.00 0.21 0.98 -0.75 4.29 4.73 4rubD1 GLU 234 HB2 -0.02 -0.01 -0.04 -0.04 2.09 1.98 4rubD1 GLU 234 HB3 -0.03 0.04 0.06 -0.04 1.99 2.03 4rubD1 GLU 234 HG2 -0.00 0.05 -0.08 -0.04 2.34 2.27 4rubD1 GLU 234 HG3 0.00 0.01 -0.37 -0.04 2.34 1.94 4rubD1 ILE 235 H -0.00 0.18 0.11 -0.55 8.25 7.99 4rubD1 ILE 235 HA 0.04 -0.06 0.42 -0.75 4.18 3.82 4rubD1 ILE 235 HB -0.01 0.13 0.18 -0.04 1.89 2.16 4rubD1 ILE 235 HG12 0.04 -0.05 0.04 -0.04 1.49 1.48 4rubD1 ILE 235 HG13 0.02 -0.04 0.08 -0.04 1.21 1.23 4rubD1 ILE 235 HG23 0.05 -0.01 -0.01 -0.04 0.93 0.92 4rubD1 ILE 235 HD13 0.02 0.05 0.00 -0.04 0.88 0.91 4rubD1 LYS 236 H 0.05 0.07 0.27 -0.55 8.42 8.26 4rubD1 LYS 236 HA -0.05 0.32 0.86 -0.75 4.32 4.69 4rubD1 LYS 236 HB2 0.05 -0.05 0.01 -0.04 1.87 1.84 4rubD1 LYS 236 HB3 0.03 -0.13 0.02 -0.04 1.79 1.67 4rubD1 LYS 236 HG2 0.03 0.29 -0.03 -0.04 1.46 1.70 4rubD1 LYS 236 HG3 0.04 -0.17 -0.32 -0.04 1.46 0.97 4rubD1 LYS 236 HD2 -0.05 -0.01 0.05 -0.04 1.69 1.64 4rubD1 LYS 236 HD3 -0.04 0.19 -0.46 -0.04 1.68 1.33 4rubD1 LYS 236 HE2 -0.00 -0.06 -0.09 -0.04 2.99 2.80 4rubD1 LYS 236 HE3 -0.03 -0.00 -0.05 -0.04 2.99 2.87 4rubD1 GLY 237 H 0.15 0.49 0.32 -0.55 8.43 8.84 4rubD1 GLY 237 HA2 0.12 0.06 0.61 -0.51 4.01 4.30 4rubD1 GLY 237 HA3 0.35 0.03 0.23 -0.51 4.01 4.11 4rubD1 HIS 238 H 0.13 0.29 0.11 -0.55 8.41 8.39 4rubD1 HIS 238 HA 0.02 0.19 0.91 -0.75 4.63 4.99 4rubD1 HIS 238 HB2 0.02 0.02 -0.08 -0.04 3.26 3.18 4rubD1 HIS 238 HB3 -0.02 0.03 0.03 -0.04 3.20 3.19 4rubD1 HIS 238 HD2 -0.02 -0.03 -0.52 -0.04 6.97 6.35 4rubD1 HIS 238 HE1 0.29 -0.01 -0.34 -0.04 7.75 7.64 4rubD1 TYR 239 H -0.35 0.40 0.17 -0.55 8.29 7.96 4rubD1 TYR 239 HA -0.21 0.15 0.14 -0.75 4.56 3.89 4rubD1 TYR 239 HB2 -0.27 -0.25 0.18 -0.04 3.06 2.67 4rubD1 TYR 239 HB3 -0.15 -0.02 -0.24 -0.04 2.98 2.52 4rubD1 TYR 239 HD2 -0.37 -0.02 -0.20 -0.04 7.15 6.52 4rubD1 TYR 239 HE2 -1.33 0.02 -0.25 -0.04 6.85 5.25 4rubD1 LEU 240 H -0.06 0.42 0.28 -0.55 8.37 8.46 4rubD1 LEU 240 HA -0.04 0.01 0.64 -0.75 4.35 4.20 4rubD1 LEU 240 HB2 -0.34 0.06 0.26 -0.04 1.64 1.58 4rubD1 LEU 240 HB3 -1.31 -0.01 0.01 -0.04 1.64 0.29 4rubD1 LEU 240 HG -0.02 0.26 -0.03 -0.04 1.64 1.81 4rubD1 LEU 240 HD13 -0.41 0.00 0.02 -0.04 0.93 0.50 4rubD1 LEU 240 HD23 -0.23 -0.03 -0.11 -0.04 0.89 0.48 4rubD1 ASN 241 H 0.10 0.16 0.10 -0.55 8.53 8.35 4rubD1 ASN 241 HA 0.08 -0.00 0.42 -0.75 4.76 4.50 4rubD1 ASN 241 HB2 0.10 -0.06 0.08 -0.04 2.88 2.95 4rubD1 ASN 241 HB3 0.12 0.25 0.24 -0.04 2.79 3.36 4rubD1 ASN 241 HD21 -0.03 -0.04 -0.07 -0.04 7.03 6.84 4rubD1 ASN 241 HD22 0.02 0.14 -0.17 -0.04 7.74 7.68 4rubD1 ALA 242 H 0.09 0.52 0.38 -0.55 8.40 8.84 4rubD1 ALA 242 HA 0.03 0.11 0.66 -0.75 4.34 4.37 4rubD1 ALA 242 HB3 0.00 0.03 0.11 -0.04 1.41 1.52 4rubD1 THR 243 H 0.06 -0.02 -0.14 -0.55 8.28 7.63 4rubD1 THR 243 HA 0.18 0.00 0.48 -0.75 4.39 4.30 4rubD1 THR 243 HB -0.03 0.07 0.00 -0.04 4.32 4.33 4rubD1 THR 243 HG23 -0.10 0.03 -0.04 -0.04 1.22 1.07 4rubD1 ALA 244 H 0.01 0.18 0.20 -0.55 8.40 8.25 4rubD1 ALA 244 HA -0.07 0.13 0.49 -0.75 4.34 4.14 4rubD1 ALA 244 HB3 -0.15 0.00 -0.02 -0.04 1.41 1.20 4rubD1 GLY 245 H -0.07 0.10 0.17 -0.55 8.43 8.09 4rubD1 GLY 245 HA2 -0.03 0.21 0.63 -0.51 4.01 4.31 4rubD1 GLY 245 HA3 -0.04 -0.00 0.36 -0.51 4.01 3.82 4rubD1 THR 246 H -0.06 0.05 0.06 -0.55 8.28 7.78 4rubD1 THR 246 HA -0.04 0.21 0.61 -0.75 4.39 4.41 4rubD1 THR 246 HB -0.04 0.05 0.10 -0.04 4.32 4.38 4rubD1 THR 246 HG23 -0.03 0.04 -0.18 -0.04 1.22 1.00 4rubD1 CYS 247 H -0.04 0.25 0.13 -0.55 8.50 8.29 4rubD1 CYS 247 HA -0.07 0.13 0.47 -0.75 4.58 4.35 4rubD1 CYS 247 HB2 -0.05 0.01 0.10 -0.04 2.97 2.99 4rubD1 CYS 247 HB3 -0.06 0.10 0.06 -0.04 2.97 3.03 4rubD1 GLU 248 H -0.06 0.14 -0.05 -0.55 8.60 8.09 4rubD1 GLU 248 HA -0.07 0.13 0.32 -0.75 4.29 3.92 4rubD1 GLU 248 HB2 -0.05 -0.08 -0.00 -0.04 2.09 1.91 4rubD1 GLU 248 HB3 -0.05 0.09 -0.04 -0.04 1.99 1.94 4rubD1 GLU 248 HG2 -0.03 0.08 0.02 -0.04 2.34 2.36 4rubD1 GLU 248 HG3 -0.04 0.07 0.04 -0.04 2.34 2.37 4rubD1 GLU 249 H -0.09 0.00 -0.52 -0.55 8.60 7.45 4rubD1 GLU 249 HA -0.16 0.10 0.46 -0.75 4.29 3.94 4rubD1 GLU 249 HB2 -0.11 -0.12 0.16 -0.04 2.09 1.98 4rubD1 GLU 249 HB3 -0.21 0.05 -0.02 -0.04 1.99 1.77 4rubD1 GLU 249 HG2 -0.07 0.00 0.01 -0.04 2.34 2.24 4rubD1 GLU 249 HG3 -0.09 -0.03 0.05 -0.04 2.34 2.22 4rubD1 MET 250 H -0.14 0.41 -0.04 -0.55 8.47 8.15 4rubD1 MET 250 HA -0.20 0.19 0.34 -0.75 4.52 4.10 4rubD1 MET 250 HB2 -0.09 -0.10 0.12 -0.04 2.15 2.03 4rubD1 MET 250 HB3 -0.13 0.06 0.23 -0.04 2.03 2.15 4rubD1 MET 250 HG2 -0.19 0.02 -0.45 -0.04 2.63 1.97 4rubD1 MET 250 HG3 -0.13 0.11 -0.00 -0.04 2.56 2.49 4rubD1 MET 250 HE3 -0.15 0.03 -0.01 -0.04 2.10 1.92 4rubD1 ILE 251 H -0.17 0.63 -0.07 -0.55 8.25 8.10 4rubD1 ILE 251 HA -0.34 0.05 0.50 -0.75 4.18 3.64 4rubD1 ILE 251 HB -0.14 -0.01 0.06 -0.04 1.89 1.76 4rubD1 ILE 251 HG12 -0.15 -0.04 -0.03 -0.04 1.49 1.23 4rubD1 ILE 251 HG13 -0.09 -0.01 -0.06 -0.04 1.21 1.00 4rubD1 ILE 251 HG23 -0.25 0.01 -0.12 -0.04 0.93 0.53 4rubD1 ILE 251 HD13 -0.25 0.02 -0.06 -0.04 0.88 0.55 4rubD1 LYS 252 H -0.19 0.43 -0.28 -0.55 8.42 7.83 4rubD1 LYS 252 HA -0.11 0.01 0.28 -0.75 4.32 3.75 4rubD1 LYS 252 HB2 -0.12 0.14 0.20 -0.04 1.87 2.05 4rubD1 LYS 252 HB3 -0.25 0.21 0.20 -0.04 1.79 1.91 4rubD1 LYS 252 HG2 -0.01 -0.02 -0.10 -0.04 1.46 1.28 4rubD1 LYS 252 HG3 -0.01 -0.02 0.05 -0.04 1.46 1.43 4rubD1 LYS 252 HD2 -0.09 0.02 0.03 -0.04 1.69 1.60 4rubD1 LYS 252 HD3 0.10 -0.06 -0.05 -0.04 1.68 1.62 4rubD1 LYS 252 HE2 0.04 0.01 -0.02 -0.04 2.99 2.98 4rubD1 LYS 252 HE3 -0.00 -0.00 -0.02 -0.04 2.99 2.92 4rubD1 ARG 253 H -0.39 0.36 -0.36 -0.55 8.46 7.52 4rubD1 ARG 253 HA -0.75 -0.02 0.48 -0.75 4.34 3.30 4rubD1 ARG 253 HB2 -0.45 0.15 0.14 -0.04 1.90 1.70 4rubD1 ARG 253 HB3 -0.39 -0.00 -0.03 -0.04 1.80 1.33 4rubD1 ARG 253 HG2 -3.71 -0.10 -0.03 -0.04 1.67 -2.22 4rubD1 ARG 253 HG3 -1.60 0.03 -0.03 -0.04 1.67 0.03 4rubD1 ARG 253 HD2 -0.56 0.08 -0.12 -0.04 3.22 2.58 4rubD1 ARG 253 HD3 -0.75 0.08 -0.04 -0.04 3.22 2.47 4rubD1 ALA 254 H -0.20 0.45 -0.01 -0.55 8.40 8.09 4rubD1 ALA 254 HA 0.06 -0.01 0.37 -0.75 4.34 4.01 4rubD1 ALA 254 HB3 -0.23 0.02 0.11 -0.04 1.41 1.27 4rubD1 VAL 255 H -0.19 0.68 -0.17 -0.55 8.24 8.02 4rubD1 VAL 255 HA 0.19 0.06 0.30 -0.75 4.13 3.92 4rubD1 VAL 255 HB 0.02 0.11 0.02 -0.04 2.12 2.22 4rubD1 VAL 255 HG13 0.13 -0.01 -0.08 -0.04 0.97 0.97 4rubD1 VAL 255 HG23 -0.16 0.10 -0.06 -0.04 0.95 0.79 4rubD1 PHE 256 H 0.32 0.27 -0.40 -0.55 8.34 7.99 4rubD1 PHE 256 HA 0.17 0.03 0.49 -0.75 4.62 4.55 4rubD1 PHE 256 HB2 0.40 0.01 0.14 -0.04 3.15 3.66 4rubD1 PHE 256 HB3 0.52 0.06 0.08 -0.04 3.06 3.69 4rubD1 PHE 256 HD2 0.18 -0.00 0.02 -0.04 7.28 7.44 4rubD1 PHE 256 HE2 0.00 0.01 -0.02 -0.04 7.38 7.34 4rubD1 PHE 256 HZ -0.02 -0.01 -0.01 -0.04 7.32 7.23 4rubD1 ALA 257 H 0.37 0.48 -0.04 -0.55 8.40 8.67 4rubD1 ALA 257 HA 0.01 -0.04 0.38 -0.75 4.34 3.93 4rubD1 ALA 257 HB3 0.10 0.02 0.09 -0.04 1.41 1.58 4rubD1 ARG 258 H 0.17 0.57 -0.15 -0.55 8.46 8.49 4rubD1 ARG 258 HA 0.08 0.09 0.20 -0.75 4.34 3.96 4rubD1 ARG 258 HB2 0.24 -0.01 0.04 -0.04 1.90 2.14 4rubD1 ARG 258 HB3 0.17 0.16 0.04 -0.04 1.80 2.14 4rubD1 ARG 258 HG2 0.08 0.10 0.04 -0.04 1.67 1.85 4rubD1 ARG 258 HG3 0.12 -0.05 -0.01 -0.04 1.67 1.69 4rubD1 ARG 258 HD2 0.09 -0.06 -0.10 -0.04 3.22 3.10 4rubD1 ARG 258 HD3 0.06 0.00 -0.06 -0.04 3.22 3.18 4rubD1 GLU 259 H 0.12 0.29 -0.35 -0.55 8.60 8.12 4rubD1 GLU 259 HA 0.08 -0.01 0.43 -0.75 4.29 4.03 4rubD1 GLU 259 HB2 0.21 -0.05 0.14 -0.04 2.09 2.35 4rubD1 GLU 259 HB3 0.19 0.07 0.20 -0.04 1.99 2.41 4rubD1 GLU 259 HG2 0.09 0.01 -0.18 -0.04 2.34 2.22 4rubD1 GLU 259 HG3 0.11 -0.01 0.09 -0.04 2.34 2.48 4rubD1 LEU 260 H -0.14 0.58 -0.05 -0.55 8.37 8.22 4rubD1 LEU 260 HA -0.03 0.00 0.55 -0.75 4.35 4.12 4rubD1 LEU 260 HB2 -0.17 0.09 0.21 -0.04 1.64 1.72 4rubD1 LEU 260 HB3 -0.06 -0.10 0.13 -0.04 1.64 1.57 4rubD1 LEU 260 HG -0.95 0.13 0.00 -0.04 1.64 0.78 4rubD1 LEU 260 HD13 -0.46 -0.04 -0.12 -0.04 0.93 0.27 4rubD1 LEU 260 HD23 -0.13 -0.02 0.01 -0.04 0.89 0.71 4rubD1 GLY 261 H 0.04 0.44 -0.29 -0.55 8.43 8.07 4rubD1 GLY 261 HA2 0.06 0.06 0.30 -0.51 4.01 3.92 4rubD1 GLY 261 HA3 0.11 0.03 0.59 -0.51 4.01 4.24 4rubD1 VAL 262 H 0.04 -0.01 -0.40 -0.55 8.24 7.31 4rubD1 VAL 262 HA 0.00 0.10 0.39 -0.75 4.13 3.87 4rubD1 VAL 262 HB -0.07 -0.05 0.12 -0.04 2.12 2.08 4rubD1 VAL 262 HG13 -0.15 -0.00 -0.02 -0.04 0.97 0.76 4rubD1 VAL 262 HG23 -0.05 0.02 -0.06 -0.04 0.95 0.82 4rubD1 PRO 263 HA 0.01 0.32 0.80 -0.51 4.44 5.07 4rubD1 PRO 263 HB2 0.05 -0.06 -0.03 -0.04 2.28 2.20 4rubD1 PRO 263 HB3 0.05 0.13 0.08 -0.04 2.02 2.23 4rubD1 PRO 263 HG2 0.11 -0.13 0.07 -0.04 2.03 2.04 4rubD1 PRO 263 HG3 0.09 0.25 0.14 -0.04 2.03 2.48 4rubD1 PRO 263 HD2 0.01 -0.09 0.28 -0.04 3.68 3.84 4rubD1 PRO 263 HD3 0.01 0.19 0.27 -0.04 3.65 4.07 4rubD1 ILE 264 H -0.01 0.20 0.05 -0.55 8.25 7.94 4rubD1 ILE 264 HA -0.08 0.31 0.81 -0.75 4.18 4.46 4rubD1 ILE 264 HB -0.12 0.15 -0.28 -0.04 1.89 1.60 4rubD1 ILE 264 HG12 -0.39 -0.09 -0.21 -0.04 1.49 0.75 4rubD1 ILE 264 HG13 -0.32 0.19 -0.27 -0.04 1.21 0.78 4rubD1 ILE 264 HG23 -0.06 -0.03 -0.25 -0.04 0.93 0.55 4rubD1 ILE 264 HD13 -0.70 -0.03 -0.24 -0.04 0.88 -0.12 4rubD1 VAL 265 H -0.11 0.64 0.36 -0.55 8.24 8.59 4rubD1 VAL 265 HA -0.06 0.01 0.75 -0.75 4.13 4.07 4rubD1 VAL 265 HB 0.00 0.02 0.22 -0.04 2.12 2.33 4rubD1 VAL 265 HG13 0.01 0.01 -0.07 -0.04 0.97 0.87 4rubD1 VAL 265 HG23 -0.01 0.02 -0.10 -0.04 0.95 0.82 4rubD1 MET 266 H 0.00 0.49 0.29 -0.55 8.47 8.70 4rubD1 MET 266 HA -0.04 0.30 0.87 -0.75 4.52 4.89 4rubD1 MET 266 HB2 -0.01 -0.01 -0.55 -0.04 2.15 1.54 4rubD1 MET 266 HB3 0.05 -0.02 -0.48 -0.04 2.03 1.53 4rubD1 MET 266 HG2 0.09 -0.06 -0.25 -0.04 2.63 2.36 4rubD1 MET 266 HG3 0.26 0.05 -0.17 -0.04 2.56 2.66 4rubD1 MET 266 HE3 0.06 -0.03 -0.24 -0.04 2.10 1.85 4rubD1 HIS 267 H 0.02 0.59 0.31 -0.55 8.41 8.79 4rubD1 HIS 267 HA -0.02 -0.01 0.70 -0.75 4.63 4.55 4rubD1 HIS 267 HB2 -0.04 0.12 -0.38 -0.04 3.26 2.93 4rubD1 HIS 267 HB3 -0.04 0.05 -0.09 -0.04 3.20 3.08 4rubD1 HIS 267 HD2 -0.04 -0.01 -0.11 -0.04 6.97 6.77 4rubD1 HIS 267 HE1 -0.03 0.05 -0.24 -0.04 7.75 7.49 4rubD1 ASP 268 H -0.38 0.20 0.12 -0.55 8.40 7.79 4rubD1 ASP 268 HA -0.07 0.19 0.73 -0.75 4.63 4.73 4rubD1 ASP 268 HB2 -0.20 -0.02 0.22 -0.04 2.71 2.67 4rubD1 ASP 268 HB3 -0.09 -0.08 0.11 -0.04 2.70 2.61 4rubD1 TYR 269 H 0.11 0.35 0.32 -0.55 8.29 8.52 4rubD1 TYR 269 HA -0.20 0.04 0.15 -0.75 4.56 3.80 4rubD1 TYR 269 HB2 -0.04 0.04 -0.01 -0.04 3.06 3.01 4rubD1 TYR 269 HB3 -0.05 0.08 0.09 -0.04 2.98 3.06 4rubD1 TYR 269 HD2 -0.10 0.00 -0.09 -0.04 7.15 6.92 4rubD1 TYR 269 HE2 0.11 -0.00 -0.12 -0.04 6.85 6.79 4rubD1 LEU 270 H -0.51 0.10 -0.18 -0.55 8.37 7.24 4rubD1 LEU 270 HA -0.65 0.13 0.68 -0.75 4.35 3.76 4rubD1 LEU 270 HB2 -0.40 0.22 0.06 -0.04 1.64 1.48 4rubD1 LEU 270 HB3 -0.34 0.04 -0.02 -0.04 1.64 1.28 4rubD1 LEU 270 HG -1.78 -0.08 -0.10 -0.04 1.64 -0.36 4rubD1 LEU 270 HD13 -0.18 0.04 -0.05 -0.04 0.93 0.70 4rubD1 LEU 270 HD23 -0.55 0.02 -0.05 -0.04 0.89 0.26 4rubD1 THR 271 H -0.22 0.05 -0.11 -0.55 8.28 7.45 4rubD1 THR 271 HA -0.13 0.15 0.51 -0.75 4.39 4.17 4rubD1 THR 271 HB -0.08 0.05 0.02 -0.04 4.32 4.27 4rubD1 THR 271 HG23 -0.09 0.00 -0.19 -0.04 1.22 0.90 4rubD1 GLY 272 H -0.22 0.33 -0.20 -0.55 8.43 7.80 4rubD1 GLY 272 HA2 -0.04 0.10 0.49 -0.51 4.01 4.04 4rubD1 GLY 272 HA3 -0.08 -0.01 0.21 -0.51 4.01 3.62 4rubD1 GLY 273 H -0.14 0.29 -0.21 -0.55 8.43 7.82 4rubD1 GLY 273 HA2 -0.27 0.12 0.30 -0.51 4.01 3.65 4rubD1 GLY 273 HA3 -0.07 0.11 0.62 -0.51 4.01 4.17 4rubD1 PHE 274 H -0.12 0.21 0.15 -0.55 8.34 8.02 4rubD1 PHE 274 HA 0.02 0.12 0.49 -0.75 4.62 4.49 4rubD1 PHE 274 HB2 -0.06 -0.02 0.15 -0.04 3.15 3.18 4rubD1 PHE 274 HB3 -0.07 -0.03 0.04 -0.04 3.06 2.96 4rubD1 PHE 274 HD2 -0.06 0.01 -0.03 -0.04 7.28 7.16 4rubD1 PHE 274 HE2 -0.03 0.05 -0.12 -0.04 7.38 7.24 4rubD1 PHE 274 HZ -0.06 0.04 -0.08 -0.04 7.32 7.18 4rubD1 THR 275 H 0.10 0.11 -0.08 -0.55 8.28 7.87 4rubD1 THR 275 HA 0.03 0.10 0.37 -0.75 4.39 4.14 4rubD1 THR 275 HB 0.02 0.00 0.07 -0.04 4.32 4.37 4rubD1 THR 275 HG23 0.00 0.02 -0.04 -0.04 1.22 1.16 4rubD1 ALA 276 H 0.02 0.13 -0.36 -0.55 8.40 7.64 4rubD1 ALA 276 HA -0.06 0.02 0.42 -0.75 4.34 3.97 4rubD1 ALA 276 HB3 0.01 0.02 -0.12 -0.04 1.41 1.27 4rubD1 ASN 277 H 0.07 0.66 -0.20 -0.55 8.53 8.50 4rubD1 ASN 277 HA -0.21 -0.06 0.36 -0.75 4.76 4.10 4rubD1 ASN 277 HB2 0.20 0.09 0.08 -0.04 2.88 3.21 4rubD1 ASN 277 HB3 0.13 0.03 0.16 -0.04 2.79 3.07 4rubD1 ASN 277 HD21 -0.04 0.38 -0.06 -0.04 7.03 7.27 4rubD1 ASN 277 HD22 0.04 -0.05 -0.19 -0.04 7.74 7.50 4rubD1 THR 278 H -0.01 0.57 -0.01 -0.55 8.28 8.29 4rubD1 THR 278 HA -0.18 0.23 0.36 -0.75 4.39 4.04 4rubD1 THR 278 HB -0.11 -0.01 0.11 -0.04 4.32 4.28 4rubD1 THR 278 HG23 -0.31 0.05 0.12 -0.04 1.22 1.04 4rubD1 SER 279 H -0.12 0.24 -0.59 -0.55 8.46 7.45 4rubD1 SER 279 HA -0.10 0.07 0.44 -0.75 4.49 4.14 4rubD1 SER 279 HB2 -0.09 0.09 0.16 -0.04 3.95 4.07 4rubD1 SER 279 HB3 -0.05 -0.06 0.02 -0.04 3.93 3.80 4rubD1 LEU 280 H -0.17 0.46 -0.03 -0.55 8.37 8.09 4rubD1 LEU 280 HA -0.02 -0.04 0.44 -0.75 4.35 3.97 4rubD1 LEU 280 HB2 -0.26 -0.06 0.03 -0.04 1.64 1.31 4rubD1 LEU 280 HB3 -0.33 0.08 0.13 -0.04 1.64 1.48 4rubD1 LEU 280 HG -0.07 0.02 -0.19 -0.04 1.64 1.36 4rubD1 LEU 280 HD13 -0.10 -0.01 -0.03 -0.04 0.93 0.75 4rubD1 LEU 280 HD23 -0.20 -0.02 -0.16 -0.04 0.89 0.47 4rubD1 ALA 281 H -0.13 0.74 -0.17 -0.55 8.40 8.30 4rubD1 ALA 281 HA -0.06 -0.06 0.24 -0.75 4.34 3.71 4rubD1 ALA 281 HB3 -0.10 0.06 0.02 -0.04 1.41 1.35 4rubD1 HIS 282 H -0.16 0.48 -0.19 -0.55 8.41 8.00 4rubD1 HIS 282 HA -0.06 0.09 0.52 -0.75 4.63 4.42 4rubD1 HIS 282 HB2 -0.01 0.08 0.20 -0.04 3.26 3.50 4rubD1 HIS 282 HB3 -0.03 -0.08 -0.02 -0.04 3.20 3.03 4rubD1 HIS 282 HD2 -0.04 -0.11 0.02 -0.04 6.97 6.80 4rubD1 HIS 282 HE1 -0.07 -0.03 0.08 -0.04 7.75 7.69 4rubD1 TYR 283 H 0.16 0.58 -0.07 -0.55 8.29 8.41 4rubD1 TYR 283 HA 0.01 -0.00 0.37 -0.75 4.56 4.19 4rubD1 TYR 283 HB2 -0.01 -0.04 0.06 -0.04 3.06 3.02 4rubD1 TYR 283 HB3 -0.03 0.04 0.08 -0.04 2.98 3.03 4rubD1 TYR 283 HD2 -0.00 0.01 -0.19 -0.04 7.15 6.93 4rubD1 TYR 283 HE2 0.02 0.01 -0.14 -0.04 6.85 6.70 4rubD1 CYS 284 H 0.07 0.60 -0.33 -0.55 8.50 8.30 4rubD1 CYS 284 HA 0.03 -0.02 0.34 -0.75 4.58 4.17 4rubD1 CYS 284 HB2 -0.01 0.08 0.07 -0.04 2.97 3.07 4rubD1 CYS 284 HB3 0.04 0.21 -0.14 -0.04 2.97 3.04 4rubD1 ARG 285 H -0.05 0.51 -0.14 -0.55 8.46 8.23 4rubD1 ARG 285 HA -0.22 0.09 0.46 -0.75 4.34 3.92 4rubD1 ARG 285 HB2 -0.11 0.04 0.17 -0.04 1.90 1.96 4rubD1 ARG 285 HB3 -0.06 0.07 0.24 -0.04 1.80 2.02 4rubD1 ARG 285 HG2 -0.09 -0.07 -0.03 -0.04 1.67 1.44 4rubD1 ARG 285 HG3 -0.09 -0.05 -0.21 -0.04 1.67 1.28 4rubD1 ARG 285 HD2 -0.14 -0.03 0.13 -0.04 3.22 3.14 4rubD1 ARG 285 HD3 -0.22 0.09 0.21 -0.04 3.22 3.26 4rubD1 ASP 286 H -0.12 0.45 -0.15 -0.55 8.40 8.04 4rubD1 ASP 286 HA -0.08 0.07 0.33 -0.75 4.63 4.19 4rubD1 ASP 286 HB2 -0.16 0.06 0.08 -0.04 2.71 2.64 4rubD1 ASP 286 HB3 -0.12 -0.06 0.04 -0.04 2.70 2.51 4rubD1 ASN 287 H -0.20 0.18 -0.61 -0.55 8.53 7.36 4rubD1 ASN 287 HA -0.12 0.16 0.85 -0.75 4.76 4.89 4rubD1 ASN 287 HB2 -0.60 0.23 0.06 -0.04 2.88 2.54 4rubD1 ASN 287 HB3 -0.17 -0.06 0.04 -0.04 2.79 2.56 4rubD1 ASN 287 HD21 -0.64 -0.12 -0.09 -0.04 7.03 6.14 4rubD1 ASN 287 HD22 -1.40 0.52 0.05 -0.04 7.74 6.88 4rubD1 GLY 288 H 0.01 0.40 -0.12 -0.55 8.43 8.16 4rubD1 GLY 288 HA2 0.18 0.07 0.32 -0.51 4.01 4.07 4rubD1 GLY 288 HA3 0.03 -0.01 0.34 -0.51 4.01 3.85 4rubD1 LEU 289 H 0.09 0.15 -0.04 -0.55 8.37 8.01 4rubD1 LEU 289 HA 0.01 0.22 0.60 -0.75 4.35 4.43 4rubD1 LEU 289 HB2 0.08 -0.11 -0.03 -0.04 1.64 1.54 4rubD1 LEU 289 HB3 0.05 -0.08 -0.14 -0.04 1.64 1.43 4rubD1 LEU 289 HG 0.06 0.17 -0.30 -0.04 1.64 1.53 4rubD1 LEU 289 HD13 0.21 -0.05 -0.13 -0.04 0.93 0.92 4rubD1 LEU 289 HD23 0.04 0.00 -0.23 -0.04 0.89 0.66 4rubD1 LEU 290 H -0.04 0.58 0.38 -0.55 8.37 8.74 4rubD1 LEU 290 HA 0.11 0.06 0.58 -0.75 4.35 4.34 4rubD1 LEU 290 HB2 -0.16 -0.06 0.08 -0.04 1.64 1.46 4rubD1 LEU 290 HB3 -0.15 -0.11 0.01 -0.04 1.64 1.35 4rubD1 LEU 290 HG -0.12 0.20 -0.03 -0.04 1.64 1.65 4rubD1 LEU 290 HD13 -0.00 -0.02 -0.09 -0.04 0.93 0.77 4rubD1 LEU 290 HD23 -0.22 0.00 -0.14 -0.04 0.89 0.50 4rubD1 LEU 291 H -0.11 0.14 0.19 -0.55 8.37 8.04 4rubD1 LEU 291 HA -0.13 0.21 0.68 -0.75 4.35 4.35 4rubD1 LEU 291 HB2 -0.05 0.14 -0.19 -0.04 1.64 1.49 4rubD1 LEU 291 HB3 -0.10 -0.14 0.12 -0.04 1.64 1.49 4rubD1 LEU 291 HG -0.10 -0.07 -0.41 -0.04 1.64 1.02 4rubD1 LEU 291 HD13 -0.03 -0.01 -0.27 -0.04 0.93 0.58 4rubD1 LEU 291 HD23 -0.07 0.02 -0.29 -0.04 0.89 0.52 4rubD1 HIS 292 H -0.19 0.55 0.35 -0.55 8.41 8.57 4rubD1 HIS 292 HA -0.41 0.07 0.72 -0.75 4.63 4.26 4rubD1 HIS 292 HB2 -1.16 0.08 -0.05 -0.04 3.26 2.09 4rubD1 HIS 292 HB3 -0.53 -0.11 0.10 -0.04 3.20 2.61 4rubD1 HIS 292 HD2 0.03 -0.11 -0.31 -0.04 6.97 6.53 4rubD1 HIS 292 HE1 0.34 -0.02 -0.25 -0.04 7.75 7.77 4rubD1 ILE 293 H -0.36 0.70 0.24 -0.55 8.25 8.28 4rubD1 ILE 293 HA -0.13 0.18 0.92 -0.75 4.18 4.39 4rubD1 ILE 293 HB -0.26 0.07 0.14 -0.04 1.89 1.81 4rubD1 ILE 293 HG12 -0.18 -0.00 0.01 -0.04 1.49 1.27 4rubD1 ILE 293 HG13 -0.22 0.15 -0.03 -0.04 1.21 1.07 4rubD1 ILE 293 HG23 -0.20 -0.01 -0.00 -0.04 0.93 0.68 4rubD1 ILE 293 HD13 -0.04 0.00 -0.25 -0.04 0.88 0.55 4rubD1 HIS 294 H -0.03 0.43 0.38 -0.55 8.41 8.64 4rubD1 HIS 294 HA -0.58 0.17 0.74 -0.75 4.63 4.20 4rubD1 HIS 294 HB2 -0.13 0.11 -0.11 -0.04 3.26 3.09 4rubD1 HIS 294 HB3 -0.13 -0.05 0.02 -0.04 3.20 3.00 4rubD1 HIS 294 HD2 -0.08 0.10 -0.05 -0.04 6.97 6.89 4rubD1 HIS 294 HE1 -0.03 0.01 -0.05 -0.04 7.75 7.64 4rubD1 ARG 295 H -0.69 0.19 0.09 -0.55 8.46 7.50 4rubD1 ARG 295 HA -0.02 0.18 0.84 -0.75 4.34 4.59 4rubD1 ARG 295 HB2 0.04 0.05 0.14 -0.04 1.90 2.08 4rubD1 ARG 295 HB3 0.09 0.10 0.01 -0.04 1.80 1.97 4rubD1 ARG 295 HG2 -0.25 -0.10 -0.04 -0.04 1.67 1.24 4rubD1 ARG 295 HG3 -1.01 -0.02 0.01 -0.04 1.67 0.60 4rubD1 ARG 295 HD2 -0.19 0.10 0.07 -0.04 3.22 3.16 4rubD1 ARG 295 HD3 -0.26 -0.09 -0.03 -0.04 3.22 2.79 4rubD1 ALA 296 H 0.28 0.08 -0.41 -0.55 8.40 7.80 4rubD1 ALA 296 HA 0.11 -0.00 0.34 -0.75 4.34 4.03 4rubD1 ALA 296 HB3 0.11 0.02 0.04 -0.04 1.41 1.54 4rubD1 MET 297 H -0.00 0.12 0.13 -0.55 8.47 8.17 4rubD1 MET 297 HA -0.04 0.02 0.36 -0.75 4.52 4.10 4rubD1 MET 297 HB2 -0.06 -0.04 -0.18 -0.04 2.15 1.82 4rubD1 MET 297 HB3 -0.10 0.26 0.07 -0.04 2.03 2.22 4rubD1 MET 297 HG2 -0.07 0.05 -0.13 -0.04 2.63 2.43 4rubD1 MET 297 HG3 -0.05 -0.08 0.18 -0.04 2.56 2.56 4rubD1 MET 297 HE3 -0.10 0.02 -0.14 -0.04 2.10 1.84 4rubD1 HIS 298 H 0.09 0.60 -0.51 -0.55 8.41 8.04 4rubD1 HIS 298 HA -0.04 0.09 0.31 -0.75 4.63 4.23 4rubD1 HIS 298 HB2 0.09 0.00 0.05 -0.04 3.26 3.36 4rubD1 HIS 298 HB3 -0.04 0.50 0.18 -0.04 3.20 3.80 4rubD1 HIS 298 HD2 -0.12 -0.04 -0.10 -0.04 6.97 6.67 4rubD1 HIS 298 HE1 -0.31 0.08 -0.09 -0.04 7.75 7.38 4rubD1 ALA 299 H -0.61 0.08 -0.15 -0.55 8.40 7.17 4rubD1 ALA 299 HA -0.29 0.05 0.43 -0.75 4.34 3.78 4rubD1 ALA 299 HB3 -0.37 0.02 0.04 -0.04 1.41 1.06 4rubD1 VAL 300 H -0.09 0.47 -0.51 -0.55 8.24 7.56 4rubD1 VAL 300 HA -0.04 0.04 0.49 -0.75 4.13 3.87 4rubD1 VAL 300 HB -0.04 0.14 0.09 -0.04 2.12 2.27 4rubD1 VAL 300 HG13 -0.02 -0.00 0.02 -0.04 0.97 0.92 4rubD1 VAL 300 HG23 -0.05 -0.06 0.06 -0.04 0.95 0.86 4rubD1 ILE 301 H -0.02 0.56 -0.05 -0.55 8.25 8.19 4rubD1 ILE 301 HA 0.02 0.19 0.95 -0.75 4.18 4.58 4rubD1 ILE 301 HB 0.05 0.07 0.10 -0.04 1.89 2.07 4rubD1 ILE 301 HG12 -0.03 0.02 -0.03 -0.04 1.49 1.41 4rubD1 ILE 301 HG13 -0.01 -0.08 -0.12 -0.04 1.21 0.95 4rubD1 ILE 301 HG23 -0.00 0.02 -0.04 -0.04 0.93 0.87 4rubD1 ILE 301 HD13 -0.00 -0.02 -0.05 -0.04 0.88 0.77 4rubD1 ASP 302 H 0.01 0.30 0.19 -0.55 8.40 8.36 4rubD1 ASP 302 HA 0.07 0.33 0.85 -0.75 4.63 5.13 4rubD1 ASP 302 HB2 0.04 -0.21 0.24 -0.04 2.71 2.73 4rubD1 ASP 302 HB3 0.12 0.08 -0.01 -0.04 2.70 2.85 4rubD1 ARG 303 H 0.01 0.20 -0.20 -0.55 8.46 7.92 4rubD1 ARG 303 HA 0.03 0.13 0.66 -0.75 4.34 4.41 4rubD1 ARG 303 HB2 -0.05 0.03 0.13 -0.04 1.90 1.98 4rubD1 ARG 303 HB3 0.00 -0.02 0.15 -0.04 1.80 1.89 4rubD1 ARG 303 HG2 0.01 0.02 -0.11 -0.04 1.67 1.55 4rubD1 ARG 303 HG3 -0.00 -0.01 0.05 -0.04 1.67 1.67 4rubD1 ARG 303 HD2 -0.06 -0.07 0.02 -0.04 3.22 3.08 4rubD1 ARG 303 HD3 -0.03 0.02 0.02 -0.04 3.22 3.19 4rubD1 GLN 304 H 0.05 0.09 0.07 -0.55 8.47 8.14 4rubD1 GLN 304 HA 0.06 -0.02 0.48 -0.75 4.36 4.12 4rubD1 GLN 304 HB2 0.10 0.19 0.19 -0.04 2.15 2.59 4rubD1 GLN 304 HB3 0.07 -0.06 0.10 -0.04 2.02 2.09 4rubD1 GLN 304 HG2 0.04 0.01 0.13 -0.04 2.40 2.55 4rubD1 GLN 304 HG3 0.04 0.02 0.07 -0.04 2.39 2.49 4rubD1 GLN 304 HE21 0.01 0.01 -0.01 -0.04 6.97 6.94 4rubD1 GLN 304 HE22 0.01 0.02 0.03 -0.04 7.69 7.71 4rubD1 LYS 305 H 0.07 0.13 0.20 -0.55 8.42 8.26 4rubD1 LYS 305 HA 0.11 0.12 0.33 -0.75 4.32 4.12 4rubD1 LYS 305 HB2 0.08 0.10 0.14 -0.04 1.87 2.15 4rubD1 LYS 305 HB3 0.06 -0.06 0.14 -0.04 1.79 1.89 4rubD1 LYS 305 HG2 0.06 0.02 -0.07 -0.04 1.46 1.43 4rubD1 LYS 305 HG3 0.07 -0.02 0.07 -0.04 1.46 1.54 4rubD1 LYS 305 HD2 0.05 0.04 0.02 -0.04 1.69 1.76 4rubD1 LYS 305 HD3 0.04 -0.04 -0.05 -0.04 1.68 1.59 4rubD1 LYS 305 HE2 0.04 -0.01 -0.00 -0.04 2.99 2.97 4rubD1 LYS 305 HE3 0.03 0.00 -0.00 -0.04 2.99 2.98 4rubD1 ASN 306 H 0.09 -0.07 -0.58 -0.55 8.53 7.43 4rubD1 ASN 306 HA 0.07 0.25 0.82 -0.75 4.76 5.14 4rubD1 ASN 306 HB2 0.07 0.02 -0.03 -0.04 2.88 2.90 4rubD1 ASN 306 HB3 0.05 -0.03 -0.08 -0.04 2.79 2.69 4rubD1 ASN 306 HD21 0.06 -0.02 -0.06 -0.04 7.03 6.97 4rubD1 ASN 306 HD22 0.07 0.02 -0.13 -0.04 7.74 7.66 4rubD1 HIS 307 H 0.16 0.26 -0.07 -0.55 8.41 8.22 4rubD1 HIS 307 HA 0.10 0.46 0.76 -0.75 4.63 5.21 4rubD1 HIS 307 HB2 0.07 -0.05 -0.07 -0.04 3.26 3.17 4rubD1 HIS 307 HB3 0.09 -0.06 0.04 -0.04 3.20 3.22 4rubD1 HIS 307 HD2 0.13 -0.04 -0.06 -0.04 6.97 6.95 4rubD1 HIS 307 HE1 0.15 0.22 0.10 -0.04 7.75 8.17 4rubD1 GLY 308 H 0.02 0.44 0.45 -0.55 8.43 8.79 4rubD1 GLY 308 HA2 0.04 -0.02 0.39 -0.51 4.01 3.91 4rubD1 GLY 308 HA3 0.10 0.42 0.99 -0.51 4.01 5.01 4rubD1 ILE 309 H 0.04 0.53 0.19 -0.55 8.25 8.46 4rubD1 ILE 309 HA 0.09 0.15 0.94 -0.75 4.18 4.61 4rubD1 ILE 309 HB -0.02 -0.05 0.01 -0.04 1.89 1.79 4rubD1 ILE 309 HG12 -0.14 0.02 -0.07 -0.04 1.49 1.25 4rubD1 ILE 309 HG13 -0.23 -0.06 -0.34 -0.04 1.21 0.53 4rubD1 ILE 309 HG23 -0.04 0.03 -0.13 -0.04 0.93 0.74 4rubD1 ILE 309 HD13 -0.31 0.00 -0.08 -0.04 0.88 0.45 4rubD1 HIS 310 H 0.15 0.56 0.24 -0.55 8.41 8.81 4rubD1 HIS 310 HA 0.10 0.19 0.53 -0.75 4.63 4.71 4rubD1 HIS 310 HB2 0.05 0.12 0.17 -0.04 3.26 3.57 4rubD1 HIS 310 HB3 0.04 0.03 0.19 -0.04 3.20 3.42 4rubD1 HIS 310 HD2 0.13 0.16 0.06 -0.04 6.97 7.27 4rubD1 HIS 310 HE1 0.47 0.06 0.04 -0.04 7.75 8.28 4rubD1 PHE 311 H -0.67 0.26 0.20 -0.55 8.34 7.57 4rubD1 PHE 311 HA -0.15 0.03 0.34 -0.75 4.62 4.09 4rubD1 PHE 311 HB2 -0.20 0.04 0.09 -0.04 3.15 3.04 4rubD1 PHE 311 HB3 -0.56 0.04 0.07 -0.04 3.06 2.57 4rubD1 PHE 311 HD2 -0.97 0.01 -0.10 -0.04 7.28 6.18 4rubD1 PHE 311 HE2 -0.30 0.00 -0.05 -0.04 7.38 6.98 4rubD1 PHE 311 HZ -0.19 0.10 -0.02 -0.04 7.32 7.18 4rubD1 ARG 312 H 0.20 0.14 -0.14 -0.55 8.46 8.10 4rubD1 ARG 312 HA -0.10 0.08 0.40 -0.75 4.34 3.96 4rubD1 ARG 312 HB2 0.33 0.04 0.10 -0.04 1.90 2.33 4rubD1 ARG 312 HB3 0.59 -0.00 0.13 -0.04 1.80 2.49 4rubD1 ARG 312 HG2 0.25 -0.03 0.07 -0.04 1.67 1.92 4rubD1 ARG 312 HG3 0.16 -0.05 -0.10 -0.04 1.67 1.64 4rubD1 ARG 312 HD2 0.15 -0.10 0.08 -0.04 3.22 3.31 4rubD1 ARG 312 HD3 0.23 -0.03 -0.01 -0.04 3.22 3.38 4rubD1 VAL 313 H 0.11 0.25 -0.36 -0.55 8.24 7.69 4rubD1 VAL 313 HA 0.03 0.03 0.32 -0.75 4.13 3.76 4rubD1 VAL 313 HB 0.03 0.17 -0.02 -0.04 2.12 2.26 4rubD1 VAL 313 HG13 0.05 -0.01 -0.21 -0.04 0.97 0.75 4rubD1 VAL 313 HG23 0.02 -0.00 -0.24 -0.04 0.95 0.69 4rubD1 LEU 314 H -0.08 0.29 -0.13 -0.55 8.37 7.91 4rubD1 LEU 314 HA 0.22 -0.04 0.33 -0.75 4.35 4.10 4rubD1 LEU 314 HB2 -0.14 -0.00 0.12 -0.04 1.64 1.58 4rubD1 LEU 314 HB3 -0.09 -0.04 -0.04 -0.04 1.64 1.43 4rubD1 LEU 314 HG 0.20 -0.06 -0.03 -0.04 1.64 1.71 4rubD1 LEU 314 HD13 0.25 0.02 -0.13 -0.04 0.93 1.03 4rubD1 LEU 314 HD23 0.18 0.00 -0.08 -0.04 0.89 0.95 4rubD1 ALA 315 H -0.65 0.98 -0.36 -0.55 8.40 7.83 4rubD1 ALA 315 HA -0.43 -0.09 0.29 -0.75 4.34 3.35 4rubD1 ALA 315 HB3 -0.62 0.02 0.03 -0.04 1.41 0.80 4rubD1 LYS 316 H -0.06 0.57 0.03 -0.55 8.42 8.42 4rubD1 LYS 316 HA 0.20 0.10 0.33 -0.75 4.32 4.20 4rubD1 LYS 316 HB2 0.07 0.01 0.18 -0.04 1.87 2.09 4rubD1 LYS 316 HB3 0.22 -0.02 -0.03 -0.04 1.79 1.91 4rubD1 LYS 316 HG2 0.41 0.06 0.01 -0.04 1.46 1.90 4rubD1 LYS 316 HG3 0.13 0.09 0.00 -0.04 1.46 1.64 4rubD1 LYS 316 HD2 0.01 -0.09 0.03 -0.04 1.69 1.60 4rubD1 LYS 316 HD3 -0.07 -0.00 0.01 -0.04 1.68 1.57 4rubD1 LYS 316 HE2 -0.02 0.04 -0.01 -0.04 2.99 2.96 4rubD1 LYS 316 HE3 0.10 -0.06 -0.03 -0.04 2.99 2.96 4rubD1 ALA 317 H -0.00 0.60 -0.12 -0.55 8.40 8.34 4rubD1 ALA 317 HA -0.21 -0.04 0.29 -0.75 4.34 3.62 4rubD1 ALA 317 HB3 -0.24 0.03 0.01 -0.04 1.41 1.17 4rubD1 LEU 318 H -0.15 0.47 -0.53 -0.55 8.37 7.60 4rubD1 LEU 318 HA -0.19 -0.09 0.45 -0.75 4.35 3.77 4rubD1 LEU 318 HB2 -0.72 -0.08 -0.03 -0.04 1.64 0.77 4rubD1 LEU 318 HB3 -0.36 0.16 0.03 -0.04 1.64 1.43 4rubD1 LEU 318 HG -0.31 -0.05 -0.21 -0.04 1.64 1.02 4rubD1 LEU 318 HD13 -0.94 -0.04 -0.09 -0.04 0.93 -0.19 4rubD1 LEU 318 HD23 -0.28 0.01 -0.31 -0.04 0.89 0.27 4rubD1 ARG 319 H -0.23 0.56 0.06 -0.55 8.46 8.30 4rubD1 ARG 319 HA -0.29 0.00 0.35 -0.75 4.34 3.65 4rubD1 ARG 319 HB2 -0.40 -0.06 0.11 -0.04 1.90 1.51 4rubD1 ARG 319 HB3 -0.41 0.08 0.22 -0.04 1.80 1.65 4rubD1 ARG 319 HG2 -1.58 0.01 0.04 -0.04 1.67 0.10 4rubD1 ARG 319 HG3 -1.20 -0.04 -0.09 -0.04 1.67 0.29 4rubD1 ARG 319 HD2 -0.67 0.09 0.02 -0.04 3.22 2.62 4rubD1 ARG 319 HD3 -0.48 -0.15 0.10 -0.04 3.22 2.65 4rubD1 MET 320 H -0.21 0.22 -0.85 -0.55 8.47 7.09 4rubD1 MET 320 HA -0.18 0.13 0.41 -0.75 4.52 4.12 4rubD1 MET 320 HB2 -0.29 0.05 0.03 -0.04 2.15 1.89 4rubD1 MET 320 HB3 -0.77 -0.10 -0.09 -0.04 2.03 1.02 4rubD1 MET 320 HG2 -0.28 0.06 -0.14 -0.04 2.63 2.24 4rubD1 MET 320 HG3 0.06 0.07 -0.20 -0.04 2.56 2.45 4rubD1 MET 320 HE3 -0.12 0.02 -0.31 -0.04 2.10 1.64 4rubD1 SER 321 H -0.13 0.54 0.16 -0.55 8.46 8.48 4rubD1 SER 321 HA 0.05 0.00 0.56 -0.75 4.49 4.35 4rubD1 SER 321 HB2 -0.04 -0.19 0.16 -0.04 3.95 3.85 4rubD1 SER 321 HB3 -0.03 0.12 0.21 -0.04 3.93 4.19 4rubD1 GLY 322 H -0.12 0.65 -0.18 -0.55 8.43 8.23 4rubD1 GLY 322 HA2 -0.10 0.03 -0.21 -0.51 4.01 3.23 4rubD1 GLY 322 HA3 -0.09 0.16 0.73 -0.51 4.01 4.30 4rubD1 GLY 323 H -0.12 0.28 -0.07 -0.55 8.43 7.97 4rubD1 GLY 323 HA2 -0.12 -0.03 0.39 -0.51 4.01 3.74 4rubD1 GLY 323 HA3 -0.16 0.05 0.17 -0.51 4.01 3.55 4rubD1 ASP 324 H -0.13 0.51 0.29 -0.55 8.40 8.53 4rubD1 ASP 324 HA -0.02 0.02 0.77 -0.75 4.63 4.65 4rubD1 ASP 324 HB2 -0.16 0.20 0.33 -0.04 2.71 3.04 4rubD1 ASP 324 HB3 -0.03 0.05 0.11 -0.04 2.70 2.79 4rubD1 HIS 325 H -0.10 0.20 0.29 -0.55 8.41 8.25 4rubD1 HIS 325 HA -0.04 0.41 0.98 -0.75 4.63 5.22 4rubD1 HIS 325 HB2 0.01 -0.25 -0.00 -0.04 3.26 2.99 4rubD1 HIS 325 HB3 0.10 0.08 -0.11 -0.04 3.20 3.22 4rubD1 HIS 325 HD2 -0.01 0.04 -0.45 -0.04 6.97 6.50 4rubD1 HIS 325 HE1 -0.49 0.02 -0.22 -0.04 7.75 7.02 4rubD1 ILE 326 H 0.03 0.69 0.17 -0.55 8.25 8.59 4rubD1 ILE 326 HA -0.12 0.14 0.79 -0.75 4.18 4.23 4rubD1 ILE 326 HB -0.13 0.05 -0.19 -0.04 1.89 1.58 4rubD1 ILE 326 HG12 0.16 0.26 -0.08 -0.04 1.49 1.79 4rubD1 ILE 326 HG13 -0.06 -0.17 0.00 -0.04 1.21 0.94 4rubD1 ILE 326 HG23 0.03 0.02 -0.35 -0.04 0.93 0.59 4rubD1 ILE 326 HD13 -0.19 -0.01 -0.11 -0.04 0.88 0.52 4rubD1 HIS 327 H 0.02 0.12 0.12 -0.55 8.41 8.13 4rubD1 HIS 327 HA -0.08 0.13 0.63 -0.75 4.63 4.56 4rubD1 HIS 327 HB2 -0.21 -0.14 0.18 -0.04 3.26 3.05 4rubD1 HIS 327 HB3 -0.17 0.01 0.07 -0.04 3.20 3.07 4rubD1 HIS 327 HD2 -0.06 0.10 -0.16 -0.04 6.97 6.81 4rubD1 HIS 327 HE1 0.19 -0.05 -0.12 -0.04 7.75 7.72 4rubD1 SER 328 H -0.06 0.59 0.36 -0.55 8.46 8.80 4rubD1 SER 328 HA 0.22 0.16 0.85 -0.75 4.49 4.96 4rubD1 SER 328 HB2 0.35 0.01 0.00 -0.04 3.95 4.27 4rubD1 SER 328 HB3 0.20 0.03 -0.02 -0.04 3.93 4.10 4rubD1 GLY 329 H -0.08 0.07 0.15 -0.55 8.43 8.02 4rubD1 GLY 329 HA2 -0.03 0.01 0.30 -0.51 4.01 3.78 4rubD1 GLY 329 HA3 0.06 0.19 0.53 -0.51 4.01 4.29 4rubD1 THR 330 H 0.01 0.15 0.10 -0.55 8.28 7.99 4rubD1 THR 330 HA 0.16 0.39 1.28 -0.75 4.39 5.47 4rubD1 THR 330 HB -0.05 0.01 -0.08 -0.04 4.32 4.16 4rubD1 THR 330 HG23 -0.16 0.01 -0.27 -0.04 1.22 0.75 4rubD1 VAL 331 H 0.04 0.09 -0.00 -0.55 8.24 7.83 4rubD1 VAL 331 HA 0.04 0.42 0.44 -0.75 4.13 4.28 4rubD1 VAL 331 HB 0.01 0.16 -0.30 -0.04 2.12 1.95 4rubD1 VAL 331 HG13 0.02 -0.00 0.01 -0.04 0.97 0.96 4rubD1 VAL 331 HG23 -0.02 -0.03 -0.13 -0.04 0.95 0.73 4rubD1 VAL 332 H 0.05 0.66 0.10 -0.55 8.24 8.50 4rubD1 VAL 332 HA 0.12 0.08 0.41 -0.75 4.13 3.99 4rubD1 VAL 332 HB 0.07 0.24 0.19 -0.04 2.12 2.57 4rubD1 VAL 332 HG13 0.06 -0.03 -0.06 -0.04 0.97 0.90 4rubD1 VAL 332 HG23 0.14 -0.02 0.08 -0.04 0.95 1.10 4rubD1 GLY 333 H -0.04 0.11 -0.44 -0.55 8.43 7.51 4rubD1 GLY 333 HA2 -0.19 0.28 0.88 -0.51 4.01 4.48 4rubD1 GLY 333 HA3 -0.31 0.03 0.25 -0.51 4.01 3.48 4rubD1 LYS 334 H -0.67 0.30 0.18 -0.55 8.42 7.67 4rubD1 LYS 334 HA -0.67 0.14 0.41 -0.75 4.32 3.44 4rubD1 LYS 334 HB2 -0.45 0.03 0.09 -0.04 1.87 1.50 4rubD1 LYS 334 HB3 -0.67 -0.08 0.04 -0.04 1.79 1.04 4rubD1 LYS 334 HG2 -0.20 -0.02 -0.22 -0.04 1.46 0.98 4rubD1 LYS 334 HG3 -0.15 0.03 -0.14 -0.04 1.46 1.15 4rubD1 LYS 334 HD2 -0.07 0.07 -0.02 -0.04 1.69 1.63 4rubD1 LYS 334 HD3 -0.16 -0.14 -0.04 -0.04 1.68 1.31 4rubD1 LYS 334 HE2 -0.08 -0.04 -0.06 -0.04 2.99 2.77 4rubD1 LYS 334 HE3 -0.04 0.06 -0.05 -0.04 2.99 2.91 4rubD1 LEU 335 H -0.17 0.07 -0.24 -0.55 8.37 7.49 4rubD1 LEU 335 HA -0.10 0.20 0.92 -0.75 4.35 4.62 4rubD1 LEU 335 HB2 -0.07 -0.02 0.01 -0.04 1.64 1.52 4rubD1 LEU 335 HB3 -0.06 0.00 0.02 -0.04 1.64 1.56 4rubD1 LEU 335 HG -0.11 -0.10 -0.39 -0.04 1.64 1.00 4rubD1 LEU 335 HD13 -0.04 -0.01 -0.05 -0.04 0.93 0.80 4rubD1 LEU 335 HD23 -0.07 0.02 -0.04 -0.04 0.89 0.76 4rubD1 GLU 336 H -0.05 0.06 0.13 -0.55 8.60 8.19 4rubD1 GLU 336 HA 0.01 0.13 0.25 -0.75 4.29 3.93 4rubD1 GLU 336 HB2 -0.02 0.02 0.15 -0.04 2.09 2.19 4rubD1 GLU 336 HB3 -0.01 -0.03 0.04 -0.04 1.99 1.95 4rubD1 GLU 336 HG2 0.04 0.05 -0.10 -0.04 2.34 2.29 4rubD1 GLU 336 HG3 0.04 -0.18 0.15 -0.04 2.34 2.31 4rubD1 GLY 337 H 0.05 0.11 0.11 -0.55 8.43 8.15 4rubD1 GLY 337 HA2 0.09 0.01 0.46 -0.51 4.01 4.06 4rubD1 GLY 337 HA3 0.06 0.07 0.63 -0.51 4.01 4.26 4rubD1 GLU 338 H 0.09 0.20 0.18 -0.55 8.60 8.53 4rubD1 GLU 338 HA 0.03 0.25 1.06 -0.75 4.29 4.88 4rubD1 GLU 338 HB2 0.06 0.08 0.13 -0.04 2.09 2.32 4rubD1 GLU 338 HB3 0.04 -0.06 0.11 -0.04 1.99 2.05 4rubD1 GLU 338 HG2 0.04 0.09 0.07 -0.04 2.34 2.50 4rubD1 GLU 338 HG3 0.03 -0.04 0.10 -0.04 2.34 2.38 4rubD1 ARG 339 H -0.00 0.23 0.21 -0.55 8.46 8.35 4rubD1 ARG 339 HA -0.08 0.09 0.37 -0.75 4.34 3.96 4rubD1 ARG 339 HB2 -0.02 0.04 0.18 -0.04 1.90 2.05 4rubD1 ARG 339 HB3 -0.02 -0.05 0.12 -0.04 1.80 1.80 4rubD1 ARG 339 HG2 -0.09 0.03 -0.12 -0.04 1.67 1.45 4rubD1 ARG 339 HG3 -0.08 0.03 0.03 -0.04 1.67 1.61 4rubD1 ARG 339 HD2 -0.03 0.01 0.00 -0.04 3.22 3.16 4rubD1 ARG 339 HD3 -0.03 -0.03 -0.03 -0.04 3.22 3.09 4rubD1 ASP 340 H -0.02 0.08 -0.10 -0.55 8.40 7.81 4rubD1 ASP 340 HA -0.05 0.14 0.48 -0.75 4.63 4.45 4rubD1 ASP 340 HB2 -0.00 -0.00 0.06 -0.04 2.71 2.73 4rubD1 ASP 340 HB3 -0.01 0.05 -0.05 -0.04 2.70 2.65 4rubD1 ILE 341 H 0.00 0.02 -0.12 -0.55 8.25 7.60 4rubD1 ILE 341 HA 0.05 0.23 0.46 -0.75 4.18 4.17 4rubD1 ILE 341 HB 0.09 0.02 0.18 -0.04 1.89 2.13 4rubD1 ILE 341 HG12 0.06 -0.12 0.07 -0.04 1.49 1.46 4rubD1 ILE 341 HG13 0.15 0.05 0.06 -0.04 1.21 1.43 4rubD1 ILE 341 HG23 0.42 0.02 -0.07 -0.04 0.93 1.25 4rubD1 ILE 341 HD13 0.06 0.03 -0.07 -0.04 0.88 0.85 4rubD1 THR 342 H -0.14 0.75 -0.02 -0.55 8.28 8.31 4rubD1 THR 342 HA -1.54 0.00 0.32 -0.75 4.39 2.42 4rubD1 THR 342 HB -0.17 0.05 -0.03 -0.04 4.32 4.14 4rubD1 THR 342 HG23 -0.03 0.03 -0.25 -0.04 1.22 0.93 4rubD1 LEU 343 H -0.17 0.57 -0.22 -0.55 8.37 8.00 4rubD1 LEU 343 HA -0.10 0.04 0.39 -0.75 4.35 3.93 4rubD1 LEU 343 HB2 -0.07 0.11 0.23 -0.04 1.64 1.87 4rubD1 LEU 343 HB3 -0.05 -0.05 0.05 -0.04 1.64 1.54 4rubD1 LEU 343 HG -0.15 0.20 0.13 -0.04 1.64 1.79 4rubD1 LEU 343 HD13 -0.08 -0.05 -0.01 -0.04 0.93 0.74 4rubD1 LEU 343 HD23 -0.17 -0.00 0.03 -0.04 0.89 0.70 4rubD1 GLY 344 H -0.09 0.48 -0.31 -0.55 8.43 7.96 4rubD1 GLY 344 HA2 0.04 -0.05 0.47 -0.51 4.01 3.97 4rubD1 GLY 344 HA3 0.05 0.18 0.44 -0.51 4.01 4.17 4rubD1 PHE 345 H -0.10 0.55 0.09 -0.55 8.34 8.33 4rubD1 PHE 345 HA 0.14 0.03 0.44 -0.75 4.62 4.48 4rubD1 PHE 345 HB2 0.15 -0.02 0.10 -0.04 3.15 3.35 4rubD1 PHE 345 HB3 0.20 -0.08 0.12 -0.04 3.06 3.26 4rubD1 PHE 345 HD2 0.30 -0.01 -0.17 -0.04 7.28 7.36 4rubD1 PHE 345 HE2 0.22 0.07 -0.01 -0.04 7.38 7.62 4rubD1 PHE 345 HZ 0.06 -0.03 -0.02 -0.04 7.32 7.30 4rubD1 VAL 346 H -0.01 0.56 -0.36 -0.55 8.24 7.87 4rubD1 VAL 346 HA 0.26 0.03 0.51 -0.75 4.13 4.17 4rubD1 VAL 346 HB 0.07 0.09 0.10 -0.04 2.12 2.34 4rubD1 VAL 346 HG13 0.17 0.01 -0.04 -0.04 0.97 1.07 4rubD1 VAL 346 HG23 0.21 0.02 -0.02 -0.04 0.95 1.12 4rubD1 ASP 347 H 0.12 0.50 -0.23 -0.55 8.40 8.24 4rubD1 ASP 347 HA 0.11 0.03 0.58 -0.75 4.63 4.60 4rubD1 ASP 347 HB2 0.11 0.16 0.18 -0.04 2.71 3.12 4rubD1 ASP 347 HB3 0.12 -0.10 0.09 -0.04 2.70 2.77 4rubD1 LEU 348 H 0.21 0.26 -0.23 -0.55 8.37 8.07 4rubD1 LEU 348 HA 0.38 0.01 0.33 -0.75 4.35 4.31 4rubD1 LEU 348 HB2 0.28 0.21 0.18 -0.04 1.64 2.27 4rubD1 LEU 348 HB3 0.34 -0.04 0.02 -0.04 1.64 1.92 4rubD1 LEU 348 HG 0.21 0.20 -0.01 -0.04 1.64 1.99 4rubD1 LEU 348 HD13 0.22 -0.04 -0.03 -0.04 0.93 1.04 4rubD1 LEU 348 HD23 0.15 -0.02 -0.03 -0.04 0.89 0.95 4rubD1 LEU 349 H 0.17 0.26 -0.37 -0.55 8.37 7.88 4rubD1 LEU 349 HA -0.08 0.05 0.43 -0.75 4.35 3.99 4rubD1 LEU 349 HB2 0.13 0.02 0.17 -0.04 1.64 1.92 4rubD1 LEU 349 HB3 0.02 0.17 -0.07 -0.04 1.64 1.72 4rubD1 LEU 349 HG -0.02 -0.06 -0.14 -0.04 1.64 1.38 4rubD1 LEU 349 HD13 -0.08 -0.01 -0.12 -0.04 0.93 0.69 4rubD1 LEU 349 HD23 0.19 -0.01 -0.11 -0.04 0.89 0.92 4rubD1 ARG 350 H 0.07 0.37 -0.02 -0.55 8.46 8.33 4rubD1 ARG 350 HA -0.04 0.08 1.19 -0.75 4.34 4.81 4rubD1 ARG 350 HB2 0.06 -0.03 0.09 -0.04 1.90 1.98 4rubD1 ARG 350 HB3 0.03 -0.13 0.09 -0.04 1.80 1.76 4rubD1 ARG 350 HG2 0.03 0.23 0.08 -0.04 1.67 1.97 4rubD1 ARG 350 HG3 0.08 0.19 0.17 -0.04 1.67 2.07 4rubD1 ARG 350 HD2 0.06 -0.09 0.04 -0.04 3.22 3.18 4rubD1 ARG 350 HD3 0.05 -0.10 0.05 -0.04 3.22 3.17 4rubD1 ASP 351 H 0.12 0.72 0.10 -0.55 8.40 8.80 4rubD1 ASP 351 HA 0.10 0.11 0.70 -0.75 4.63 4.79 4rubD1 ASP 351 HB2 0.19 0.15 0.03 -0.04 2.71 3.03 4rubD1 ASP 351 HB3 0.18 -0.16 0.13 -0.04 2.70 2.81 4rubD1 ASP 352 H 0.17 0.06 0.19 -0.55 8.40 8.27 4rubD1 ASP 352 HA 0.26 0.33 0.77 -0.75 4.63 5.24 4rubD1 ASP 352 HB2 0.13 0.07 0.07 -0.04 2.71 2.94 4rubD1 ASP 352 HB3 0.17 -0.04 0.10 -0.04 2.70 2.88 4rubD1 PHE 353 H 0.31 0.21 0.11 -0.55 8.34 8.41 4rubD1 PHE 353 HA 0.05 0.27 0.84 -0.75 4.62 5.03 4rubD1 PHE 353 HB2 0.06 -0.02 -0.08 -0.04 3.15 3.06 4rubD1 PHE 353 HB3 0.06 -0.02 0.07 -0.04 3.06 3.12 4rubD1 PHE 353 HD2 0.02 -0.03 -0.20 -0.04 7.28 7.03 4rubD1 PHE 353 HE2 0.01 -0.03 -0.10 -0.04 7.38 7.22 4rubD1 PHE 353 HZ 0.00 -0.01 -0.08 -0.04 7.32 7.19 4rubD1 VAL 354 H -0.35 0.64 0.22 -0.55 8.24 8.20 4rubD1 VAL 354 HA 0.13 0.08 0.89 -0.75 4.13 4.47 4rubD1 VAL 354 HB 0.01 0.03 0.06 -0.04 2.12 2.18 4rubD1 VAL 354 HG13 0.05 -0.01 -0.22 -0.04 0.97 0.75 4rubD1 VAL 354 HG23 0.18 -0.00 -0.38 -0.04 0.95 0.70 4rubD1 GLU 355 H 0.13 0.18 0.11 -0.55 8.60 8.47 4rubD1 GLU 355 HA 0.02 -0.02 0.47 -0.75 4.29 4.01 4rubD1 GLU 355 HB2 0.20 0.00 0.11 -0.04 2.09 2.36 4rubD1 GLU 355 HB3 0.09 0.05 0.00 -0.04 1.99 2.09 4rubD1 GLU 355 HG2 0.11 0.00 -0.01 -0.04 2.34 2.40 4rubD1 GLU 355 HG3 0.08 0.08 -0.02 -0.04 2.34 2.44 4rubD1 GLN 356 H 0.01 0.03 0.07 -0.55 8.47 8.03 4rubD1 GLN 356 HA -0.00 0.12 0.07 -0.75 4.36 3.79 4rubD1 GLN 356 HB2 0.01 -0.07 -0.26 -0.04 2.15 1.79 4rubD1 GLN 356 HB3 0.01 -0.06 0.06 -0.04 2.02 2.00 4rubD1 GLN 356 HG2 -0.02 -0.07 -0.27 -0.04 2.40 2.00 4rubD1 GLN 356 HG3 -0.06 0.08 -0.35 -0.04 2.39 2.01 4rubD1 GLN 356 HE21 -0.03 0.01 -0.04 -0.04 6.97 6.86 4rubD1 GLN 356 HE22 -0.09 -0.03 -0.09 -0.04 7.69 7.43 4rubD1 ASP 357 H -0.03 0.42 0.06 -0.55 8.40 8.30 4rubD1 ASP 357 HA -0.03 0.09 0.71 -0.75 4.63 4.64 4rubD1 ASP 357 HB2 0.01 0.17 -0.15 -0.04 2.71 2.69 4rubD1 ASP 357 HB3 0.01 0.07 0.04 -0.04 2.70 2.78 4rubD1 ARG 358 H -0.11 0.24 -0.04 -0.55 8.46 8.00 4rubD1 ARG 358 HA -0.28 0.02 0.04 -0.75 4.34 3.37 4rubD1 ARG 358 HB2 -0.16 0.01 0.02 -0.04 1.90 1.73 4rubD1 ARG 358 HB3 -0.19 0.05 -0.08 -0.04 1.80 1.54 4rubD1 ARG 358 HG2 -0.75 0.01 -0.11 -0.04 1.67 0.78 4rubD1 ARG 358 HG3 -0.46 0.02 -0.21 -0.04 1.67 0.99 4rubD1 ARG 358 HD2 -0.34 0.06 -0.07 -0.04 3.22 2.83 4rubD1 ARG 358 HD3 -0.19 -0.00 -0.05 -0.04 3.22 2.93 4rubD1 SER 359 H -0.06 0.02 -0.71 -0.55 8.46 7.16 4rubD1 SER 359 HA -0.04 0.08 0.35 -0.75 4.49 4.12 4rubD1 SER 359 HB2 -0.02 0.03 0.06 -0.04 3.95 3.98 4rubD1 SER 359 HB3 -0.03 -0.01 0.06 -0.04 3.93 3.90 4rubD1 ARG 360 H -0.02 0.17 -0.02 -0.55 8.46 8.04 4rubD1 ARG 360 HA -0.00 0.05 0.34 -0.75 4.34 3.97 4rubD1 ARG 360 HB2 0.01 0.04 0.15 -0.04 1.90 2.05 4rubD1 ARG 360 HB3 0.01 0.01 0.23 -0.04 1.80 2.01 4rubD1 ARG 360 HG2 -0.01 -0.07 -0.05 -0.04 1.67 1.50 4rubD1 ARG 360 HG3 -0.01 -0.10 -0.02 -0.04 1.67 1.50 4rubD1 ARG 360 HD2 -0.02 0.10 0.03 -0.04 3.22 3.29 4rubD1 ARG 360 HD3 -0.01 -0.03 0.01 -0.04 3.22 3.15 4rubD1 GLY 361 H -0.06 0.51 -0.85 -0.55 8.43 7.48 4rubD1 GLY 361 HA2 -0.04 0.06 0.22 -0.51 4.01 3.75 4rubD1 GLY 361 HA3 0.04 0.04 0.42 -0.51 4.01 4.00 4rubD1 ILE 362 H -0.01 0.26 -0.61 -0.55 8.25 7.34 4rubD1 ILE 362 HA 0.14 0.13 0.56 -0.75 4.18 4.25 4rubD1 ILE 362 HB 0.02 -0.20 0.09 -0.04 1.89 1.75 4rubD1 ILE 362 HG12 0.12 0.03 -0.13 -0.04 1.49 1.47 4rubD1 ILE 362 HG13 0.07 0.11 -0.22 -0.04 1.21 1.14 4rubD1 ILE 362 HG23 0.05 0.01 -0.16 -0.04 0.93 0.79 4rubD1 ILE 362 HD13 0.07 0.01 0.01 -0.04 0.88 0.93 4rubD1 TYR 363 H 0.40 0.28 -0.03 -0.55 8.29 8.39 4rubD1 TYR 363 HA -0.19 0.07 0.36 -0.75 4.56 4.05 4rubD1 TYR 363 HB2 -0.42 -0.02 -0.11 -0.04 3.06 2.46 4rubD1 TYR 363 HB3 -0.72 0.02 -0.05 -0.04 2.98 2.18 4rubD1 TYR 363 HD2 -0.18 0.05 -0.09 -0.04 7.15 6.89 4rubD1 TYR 363 HE2 -0.10 0.05 -0.05 -0.04 6.85 6.71 4rubD1 PHE 364 H 0.12 0.20 -0.33 -0.55 8.34 7.78 4rubD1 PHE 364 HA 0.04 0.16 0.68 -0.75 4.62 4.75 4rubD1 PHE 364 HB2 -0.04 0.00 -0.26 -0.04 3.15 2.80 4rubD1 PHE 364 HB3 -0.03 0.12 -0.06 -0.04 3.06 3.04 4rubD1 PHE 364 HD2 0.05 -0.02 -0.23 -0.04 7.28 7.03 4rubD1 PHE 364 HE2 0.11 0.01 -0.27 -0.04 7.38 7.18 4rubD1 PHE 364 HZ 0.08 -0.00 -0.43 -0.04 7.32 6.92 4rubD1 THR 365 H 0.11 0.12 0.10 -0.55 8.28 8.06 4rubD1 THR 365 HA -0.12 0.19 0.58 -0.75 4.39 4.29 4rubD1 THR 365 HB -0.07 0.01 0.12 -0.04 4.32 4.34 4rubD1 THR 365 HG23 -0.42 0.01 -0.17 -0.04 1.22 0.59 4rubD1 GLN 366 H -0.30 0.67 0.31 -0.55 8.47 8.60 4rubD1 GLN 366 HA -0.40 0.17 0.93 -0.75 4.36 4.30 4rubD1 GLN 366 HB2 -0.29 0.00 -0.01 -0.04 2.15 1.81 4rubD1 GLN 366 HB3 -0.39 -0.04 0.14 -0.04 2.02 1.69 4rubD1 GLN 366 HG2 -1.05 0.02 -0.05 -0.04 2.40 1.27 4rubD1 GLN 366 HG3 -1.85 0.04 -0.34 -0.04 2.39 0.19 4rubD1 GLN 366 HE21 -0.53 0.64 0.21 -0.04 6.97 7.25 4rubD1 GLN 366 HE22 -0.81 0.09 -0.12 -0.04 7.69 6.80 4rubD1 ASP 367 H -0.41 0.25 0.12 -0.55 8.40 7.82 4rubD1 ASP 367 HA -0.25 0.19 1.12 -0.75 4.63 4.94 4rubD1 ASP 367 HB2 -0.18 -0.03 0.01 -0.04 2.71 2.48 4rubD1 ASP 367 HB3 -0.10 0.02 0.21 -0.04 2.70 2.79 4rubD1 TRP 368 H 0.17 0.79 0.31 -0.55 7.97 8.70 4rubD1 TRP 368 HA -0.02 0.14 0.64 -0.75 4.62 4.63 4rubD1 TRP 368 HB2 0.02 0.16 0.20 -0.04 3.23 3.58 4rubD1 TRP 368 HB3 -0.01 -0.01 0.21 -0.04 3.23 3.38 4rubD1 TRP 368 HD1 0.01 0.08 -0.23 -0.04 7.22 7.04 4rubD1 TRP 368 HE1 -0.01 0.07 0.03 -0.04 10.20 10.26 4rubD1 TRP 368 HE3 -0.08 -0.00 -0.05 -0.04 7.59 7.42 4rubD1 TRP 368 HZ2 -0.05 -0.06 -0.02 -0.04 7.44 7.26 4rubD1 TRP 368 HZ3 -0.19 -0.05 -0.13 -0.04 7.13 6.73 4rubD1 TRP 368 HH2 -0.13 -0.13 -0.05 -0.04 7.19 6.83 4rubD1 VAL 369 H 0.15 0.04 -0.27 -0.55 8.24 7.60 4rubD1 VAL 369 HA 0.12 -0.06 0.30 -0.75 4.13 3.74 4rubD1 VAL 369 HB 0.08 0.04 0.13 -0.04 2.12 2.33 4rubD1 VAL 369 HG13 0.07 -0.02 0.03 -0.04 0.97 1.01 4rubD1 VAL 369 HG23 0.09 0.05 -0.14 -0.04 0.95 0.91 4rubD1 SER 370 H 0.15 -0.05 -0.27 -0.55 8.46 7.74 4rubD1 SER 370 HA 0.09 -0.04 0.19 -0.75 4.49 3.98 4rubD1 SER 370 HB2 0.06 0.17 -0.15 -0.04 3.95 3.98 4rubD1 SER 370 HB3 0.05 -0.03 0.16 -0.04 3.93 4.07 4rubD1 LEU 371 H 0.16 0.51 -0.10 -0.55 8.37 8.39 4rubD1 LEU 371 HA -0.00 0.10 0.47 -0.75 4.35 4.16 4rubD1 LEU 371 HB2 0.13 0.01 0.03 -0.04 1.64 1.77 4rubD1 LEU 371 HB3 -0.06 -0.08 0.08 -0.04 1.64 1.54 4rubD1 LEU 371 HG -0.19 0.10 0.01 -0.04 1.64 1.52 4rubD1 LEU 371 HD13 0.02 -0.01 -0.14 -0.04 0.93 0.76 4rubD1 LEU 371 HD23 -0.20 -0.02 -0.12 -0.04 0.89 0.51 4rubD1 PRO 372 HA -0.04 -0.07 0.37 -0.51 4.44 4.19 4rubD1 PRO 372 HB2 -0.08 -0.03 -0.04 -0.04 2.28 2.08 4rubD1 PRO 372 HB3 -0.03 -0.08 0.07 -0.04 2.02 1.94 4rubD1 PRO 372 HG2 -0.04 0.17 -0.00 -0.04 2.03 2.11 4rubD1 PRO 372 HG3 -0.02 -0.01 0.10 -0.04 2.03 2.06 4rubD1 PRO 372 HD2 -0.08 0.11 0.22 -0.04 3.68 3.89 4rubD1 PRO 372 HD3 -0.03 0.19 0.31 -0.04 3.65 4.08 4rubD1 GLY 373 H -0.05 -0.09 0.27 -0.55 8.43 8.02 4rubD1 GLY 373 HA2 -0.22 0.40 0.91 -0.51 4.01 4.59 4rubD1 GLY 373 HA3 -0.08 0.08 0.48 -0.51 4.01 3.98 4rubD1 VAL 374 H -0.11 0.67 0.24 -0.55 8.24 8.49 4rubD1 VAL 374 HA -0.03 0.19 0.81 -0.75 4.13 4.34 4rubD1 VAL 374 HB -0.10 -0.00 0.01 -0.04 2.12 1.99 4rubD1 VAL 374 HG13 -0.06 -0.02 -0.52 -0.04 0.97 0.32 4rubD1 VAL 374 HG23 -0.20 0.07 -0.10 -0.04 0.95 0.68 4rubD1 LEU 375 H 0.05 0.46 0.29 -0.55 8.37 8.62 4rubD1 LEU 375 HA -0.00 0.17 0.46 -0.75 4.35 4.22 4rubD1 LEU 375 HB2 0.10 0.04 0.10 -0.04 1.64 1.83 4rubD1 LEU 375 HB3 -0.08 -0.16 0.03 -0.04 1.64 1.39 4rubD1 LEU 375 HG -0.12 -0.02 -0.27 -0.04 1.64 1.19 4rubD1 LEU 375 HD13 0.01 0.03 -0.13 -0.04 0.93 0.80 4rubD1 LEU 375 HD23 -0.00 -0.01 -0.12 -0.04 0.89 0.72 4rubD1 PRO 376 HA -0.00 0.22 0.53 -0.51 4.44 4.68 4rubD1 PRO 376 HB2 -0.07 -0.06 -0.06 -0.04 2.28 2.05 4rubD1 PRO 376 HB3 0.08 0.05 0.09 -0.04 2.02 2.20 4rubD1 PRO 376 HG2 -0.10 -0.15 0.23 -0.04 2.03 1.97 4rubD1 PRO 376 HG3 0.08 0.16 0.16 -0.04 2.03 2.38 4rubD1 PRO 376 HD2 0.00 0.13 0.22 -0.04 3.68 4.00 4rubD1 PRO 376 HD3 0.04 0.28 0.29 -0.04 3.65 4.22 4rubD1 VAL 377 H -0.07 0.30 0.49 -0.55 8.24 8.41 4rubD1 VAL 377 HA -0.24 0.30 0.91 -0.75 4.13 4.35 4rubD1 VAL 377 HB -0.15 -0.19 -0.03 -0.04 2.12 1.70 4rubD1 VAL 377 HG13 -0.16 -0.02 -0.30 -0.04 0.97 0.44 4rubD1 VAL 377 HG23 0.12 0.05 -0.28 -0.04 0.95 0.80 4rubD1 ALA 378 H -0.39 0.81 0.30 -0.55 8.40 8.57 4rubD1 ALA 378 HA -0.33 0.15 0.59 -0.75 4.34 3.99 4rubD1 ALA 378 HB3 -0.53 0.02 0.10 -0.04 1.41 0.97 4rubD1 SER 379 H -0.25 0.23 0.04 -0.55 8.46 7.94 4rubD1 SER 379 HA -0.32 0.18 0.70 -0.75 4.49 4.30 4rubD1 SER 379 HB2 -0.48 0.03 -0.37 -0.04 3.95 3.09 4rubD1 SER 379 HB3 -0.18 -0.03 -0.19 -0.04 3.93 3.49 4rubD1 GLY 380 H -0.20 0.18 0.09 -0.55 8.43 7.95 4rubD1 GLY 380 HA2 -0.12 -0.08 0.40 -0.51 4.01 3.70 4rubD1 GLY 380 HA3 -0.13 0.24 0.75 -0.51 4.01 4.36 4rubD1 GLY 381 H -0.13 0.04 0.18 -0.55 8.43 7.97 4rubD1 GLY 381 HA2 -0.09 0.05 0.34 -0.51 4.01 3.80 4rubD1 GLY 381 HA3 -0.51 0.03 0.50 -0.51 4.01 3.53 4rubD1 ILE 382 H -0.12 0.08 0.04 -0.55 8.25 7.70 4rubD1 ILE 382 HA -0.66 0.32 0.73 -0.75 4.18 3.81 4rubD1 ILE 382 HB -0.17 0.05 -0.06 -0.04 1.89 1.66 4rubD1 ILE 382 HG12 -0.33 -0.21 -0.20 -0.04 1.49 0.71 4rubD1 ILE 382 HG13 -0.31 0.00 -0.26 -0.04 1.21 0.60 4rubD1 ILE 382 HG23 -0.39 0.06 -0.32 -0.04 0.93 0.24 4rubD1 ILE 382 HD13 -0.44 0.01 -0.23 -0.04 0.88 0.18 4rubD1 HIS 383 H 0.49 0.34 0.10 -0.55 8.41 8.79 4rubD1 HIS 383 HA -0.07 0.19 0.61 -0.75 4.63 4.61 4rubD1 HIS 383 HB2 -0.10 -0.05 0.07 -0.04 3.26 3.14 4rubD1 HIS 383 HB3 -0.61 0.05 -0.07 -0.04 3.20 2.53 4rubD1 HIS 383 HD2 0.07 -0.06 -0.24 -0.04 6.97 6.69 4rubD1 HIS 383 HE1 -0.01 0.19 0.01 -0.04 7.75 7.90 4rubD1 VAL 384 H -0.03 0.26 0.09 -0.55 8.24 8.01 4rubD1 VAL 384 HA -0.22 0.08 0.37 -0.75 4.13 3.61 4rubD1 VAL 384 HB -0.05 0.02 0.11 -0.04 2.12 2.16 4rubD1 VAL 384 HG13 -0.60 -0.01 -0.14 -0.04 0.97 0.19 4rubD1 VAL 384 HG23 -0.27 0.03 -0.03 -0.04 0.95 0.64 4rubD1 TRP 385 H 0.38 0.14 -0.31 -0.55 7.97 7.64 4rubD1 TRP 385 HA 0.06 0.05 0.36 -0.75 4.62 4.33 4rubD1 TRP 385 HB2 0.25 0.08 -0.01 -0.04 3.23 3.51 4rubD1 TRP 385 HB3 0.03 0.04 0.15 -0.04 3.23 3.40 4rubD1 TRP 385 HD1 -0.04 0.02 -0.37 -0.04 7.22 6.79 4rubD1 TRP 385 HE1 -0.03 0.61 0.19 -0.04 10.20 10.93 4rubD1 TRP 385 HE3 0.02 -0.03 0.05 -0.04 7.59 7.58 4rubD1 TRP 385 HZ2 -0.03 0.00 -0.08 -0.04 7.44 7.29 4rubD1 TRP 385 HZ3 0.01 0.10 0.06 -0.04 7.13 7.26 4rubD1 TRP 385 HH2 -0.01 0.02 0.00 -0.04 7.19 7.15 4rubD1 HIS 386 H 0.22 0.49 -0.29 -0.55 8.41 8.29 4rubD1 HIS 386 HA 0.13 0.22 0.92 -0.75 4.63 5.16 4rubD1 HIS 386 HB2 0.08 -0.04 0.01 -0.04 3.26 3.26 4rubD1 HIS 386 HB3 0.07 -0.05 0.15 -0.04 3.20 3.32 4rubD1 HIS 386 HD2 0.05 -0.03 0.11 -0.04 6.97 7.05 4rubD1 HIS 386 HE1 -0.68 -0.00 -0.09 -0.04 7.75 6.93 4rubD1 MET 387 H 0.13 0.33 -0.02 -0.55 8.47 8.36 4rubD1 MET 387 HA 0.17 -0.02 0.20 -0.75 4.52 4.11 4rubD1 MET 387 HB2 -0.01 0.10 0.12 -0.04 2.15 2.32 4rubD1 MET 387 HB3 0.02 0.06 0.03 -0.04 2.03 2.09 4rubD1 MET 387 HG2 0.02 0.06 -0.37 -0.04 2.63 2.30 4rubD1 MET 387 HG3 0.08 -0.07 -0.15 -0.04 2.56 2.38 4rubD1 MET 387 HE3 -0.13 -0.03 -0.02 -0.04 2.10 1.88 4rubD1 PRO 388 HA 0.07 0.07 0.40 -0.51 4.44 4.47 4rubD1 PRO 388 HB2 0.08 0.13 -0.09 -0.04 2.28 2.35 4rubD1 PRO 388 HB3 0.07 0.02 0.07 -0.04 2.02 2.13 4rubD1 PRO 388 HG2 0.12 0.10 -0.16 -0.04 2.03 2.05 4rubD1 PRO 388 HG3 0.10 0.00 -0.13 -0.04 2.03 1.97 4rubD1 PRO 388 HD2 0.11 0.04 -0.43 -0.04 3.68 3.36 4rubD1 PRO 388 HD3 0.04 0.16 0.03 -0.04 3.65 3.84 4rubD1 ALA 389 H 0.12 0.39 -0.39 -0.55 8.40 7.98 4rubD1 ALA 389 HA 0.05 0.08 0.54 -0.75 4.34 4.26 4rubD1 ALA 389 HB3 0.10 0.03 0.12 -0.04 1.41 1.62 4rubD1 LEU 390 H 0.14 0.50 0.02 -0.55 8.37 8.48 4rubD1 LEU 390 HA 0.21 0.01 0.34 -0.75 4.35 4.16 4rubD1 LEU 390 HB2 0.16 0.09 0.09 -0.04 1.64 1.95 4rubD1 LEU 390 HB3 0.20 0.01 -0.07 -0.04 1.64 1.74 4rubD1 LEU 390 HG 0.15 0.05 0.01 -0.04 1.64 1.81 4rubD1 LEU 390 HD13 0.08 -0.03 -0.19 -0.04 0.93 0.75 4rubD1 LEU 390 HD23 0.19 -0.01 -0.01 -0.04 0.89 1.03 4rubD1 THR 391 H 0.12 0.70 -0.05 -0.55 8.28 8.50 4rubD1 THR 391 HA 0.11 0.06 0.17 -0.75 4.39 3.97 4rubD1 THR 391 HB 0.06 0.03 -0.06 -0.04 4.32 4.31 4rubD1 THR 391 HG23 0.06 0.00 -0.14 -0.04 1.22 1.09 4rubD1 GLU 392 H 0.05 0.22 -0.67 -0.55 8.60 7.66 4rubD1 GLU 392 HA 0.02 -0.02 0.33 -0.75 4.29 3.87 4rubD1 GLU 392 HB2 0.03 0.24 0.19 -0.04 2.09 2.51 4rubD1 GLU 392 HB3 -0.01 0.07 0.20 -0.04 1.99 2.22 4rubD1 GLU 392 HG2 0.01 -0.03 -0.00 -0.04 2.34 2.27 4rubD1 GLU 392 HG3 0.01 -0.15 -0.06 -0.04 2.34 2.10 4rubD1 ILE 393 H -0.08 0.79 0.12 -0.55 8.25 8.53 4rubD1 ILE 393 HA -0.19 -0.05 0.37 -0.75 4.18 3.56 4rubD1 ILE 393 HB -0.56 0.03 0.07 -0.04 1.89 1.39 4rubD1 ILE 393 HG12 -0.15 -0.07 0.03 -0.04 1.49 1.26 4rubD1 ILE 393 HG13 -0.11 0.17 -0.03 -0.04 1.21 1.20 4rubD1 ILE 393 HG23 -0.78 -0.02 -0.22 -0.04 0.93 -0.13 4rubD1 ILE 393 HD13 -0.14 -0.03 -0.05 -0.04 0.88 0.63 4rubD1 PHE 394 H -0.05 0.84 -0.09 -0.55 8.34 8.49 4rubD1 PHE 394 HA 0.00 0.17 0.93 -0.75 4.62 4.97 4rubD1 PHE 394 HB2 -0.00 0.04 -0.13 -0.04 3.15 3.02 4rubD1 PHE 394 HB3 -0.00 0.02 -0.13 -0.04 3.06 2.91 4rubD1 PHE 394 HD2 -0.01 0.04 -0.05 -0.04 7.28 7.23 4rubD1 PHE 394 HE2 -0.03 -0.04 -0.11 -0.04 7.38 7.16 4rubD1 PHE 394 HZ -0.04 -0.04 -0.27 -0.04 7.32 6.94 4rubD1 GLY 395 H 0.10 0.65 0.01 -0.55 8.43 8.64 4rubD1 GLY 395 HA2 0.06 0.00 0.31 -0.51 4.01 3.87 4rubD1 GLY 395 HA3 0.07 0.06 0.48 -0.51 4.01 4.12 4rubD1 ASP 396 H 0.06 0.11 0.09 -0.55 8.40 8.10 4rubD1 ASP 396 HA 0.05 0.07 0.29 -0.75 4.63 4.28 4rubD1 ASP 396 HB2 0.05 0.04 0.04 -0.04 2.71 2.81 4rubD1 ASP 396 HB3 0.05 -0.17 -0.03 -0.04 2.70 2.50 4rubD1 ASP 397 H 0.06 0.06 -0.29 -0.55 8.40 7.68 4rubD1 ASP 397 HA 0.03 0.10 0.56 -0.75 4.63 4.56 4rubD1 ASP 397 HB2 0.05 0.03 0.18 -0.04 2.71 2.93 4rubD1 ASP 397 HB3 0.04 0.00 0.09 -0.04 2.70 2.79 4rubD1 SER 398 H 0.00 0.67 0.15 -0.55 8.46 8.74 4rubD1 SER 398 HA -0.08 0.20 0.37 -0.75 4.49 4.22 4rubD1 SER 398 HB2 -0.25 -0.08 0.04 -0.04 3.95 3.62 4rubD1 SER 398 HB3 0.02 0.18 -0.05 -0.04 3.93 4.03 4rubD1 VAL 399 H -0.19 0.48 0.28 -0.55 8.24 8.27 4rubD1 VAL 399 HA -0.06 0.35 0.80 -0.75 4.13 4.46 4rubD1 VAL 399 HB -0.15 -0.12 0.00 -0.04 2.12 1.81 4rubD1 VAL 399 HG13 0.06 -0.03 -0.36 -0.04 0.97 0.59 4rubD1 VAL 399 HG23 -0.21 0.01 -0.21 -0.04 0.95 0.51 4rubD1 LEU 400 H -0.08 0.76 0.25 -0.55 8.37 8.76 4rubD1 LEU 400 HA -0.31 0.19 0.89 -0.75 4.35 4.37 4rubD1 LEU 400 HB2 -0.01 0.03 0.05 -0.04 1.64 1.67 4rubD1 LEU 400 HB3 -0.20 -0.06 -0.02 -0.04 1.64 1.31 4rubD1 LEU 400 HG -0.06 0.03 -0.43 -0.04 1.64 1.14 4rubD1 LEU 400 HD13 0.09 0.01 -0.16 -0.04 0.93 0.84 4rubD1 LEU 400 HD23 -0.09 0.01 -0.15 -0.04 0.89 0.62 4rubD1 GLN 401 H -0.47 0.79 0.27 -0.55 8.47 8.51 4rubD1 GLN 401 HA -0.32 0.49 1.23 -0.75 4.36 5.00 4rubD1 GLN 401 HB2 -0.30 -0.06 0.05 -0.04 2.15 1.80 4rubD1 GLN 401 HB3 -0.19 -0.14 -0.30 -0.04 2.02 1.35 4rubD1 GLN 401 HG2 -0.15 0.03 -0.49 -0.04 2.40 1.74 4rubD1 GLN 401 HG3 -0.22 0.10 -0.43 -0.04 2.39 1.80 4rubD1 GLN 401 HE21 -0.31 0.01 -0.35 -0.04 6.97 6.28 4rubD1 GLN 401 HE22 -0.14 0.05 -0.37 -0.04 7.69 7.18 4rubD1 PHE 402 H -0.07 1.57 0.54 -0.55 8.34 9.82 4rubD1 PHE 402 HA -0.11 -0.08 1.06 -0.75 4.62 4.74 4rubD1 PHE 402 HB2 -0.08 0.11 -0.01 -0.04 3.15 3.14 4rubD1 PHE 402 HB3 -0.11 -0.07 -0.28 -0.04 3.06 2.56 4rubD1 PHE 402 HD2 -0.11 0.11 -0.15 -0.04 7.28 7.09 4rubD1 PHE 402 HE2 -0.06 -0.01 -0.38 -0.04 7.38 6.89 4rubD1 PHE 402 HZ -0.03 0.02 -0.26 -0.04 7.32 7.01 4rubD1 GLY 403 H -0.05 0.14 0.13 -0.55 8.43 8.10 4rubD1 GLY 403 HA2 0.00 0.25 0.58 -0.51 4.01 4.33 4rubD1 GLY 403 HA3 -0.01 -0.01 0.39 -0.51 4.01 3.87 4rubD1 GLY 404 H -0.00 0.07 0.16 -0.55 8.43 8.11 4rubD1 GLY 404 HA2 0.07 0.14 0.41 -0.51 4.01 4.11 4rubD1 GLY 404 HA3 0.03 0.08 0.32 -0.51 4.01 3.93 4rubD1 GLY 405 H -0.07 -0.02 -0.20 -0.55 8.43 7.60 4rubD1 GLY 405 HA2 -0.86 0.11 0.19 -0.51 4.01 2.94 4rubD1 GLY 405 HA3 -0.21 0.12 0.23 -0.51 4.01 3.64 4rubD1 THR 406 H 0.04 0.34 -0.87 -0.55 8.28 7.25 4rubD1 THR 406 HA 0.04 0.23 0.79 -0.75 4.39 4.70 4rubD1 THR 406 HB 0.04 0.11 0.12 -0.04 4.32 4.55 4rubD1 THR 406 HG23 -0.01 -0.02 -0.17 -0.04 1.22 0.98 4rubD1 LEU 407 H 0.06 0.47 0.14 -0.55 8.37 8.49 4rubD1 LEU 407 HA 0.08 0.01 0.38 -0.75 4.35 4.07 4rubD1 LEU 407 HB2 0.05 0.05 0.10 -0.04 1.64 1.80 4rubD1 LEU 407 HB3 0.05 0.01 0.11 -0.04 1.64 1.77 4rubD1 LEU 407 HG 0.01 -0.03 0.03 -0.04 1.64 1.62 4rubD1 LEU 407 HD13 -0.00 -0.00 0.00 -0.04 0.93 0.89 4rubD1 LEU 407 HD23 -0.02 -0.05 0.10 -0.04 0.89 0.88 4rubD1 GLY 408 H 0.23 0.14 -0.72 -0.55 8.43 7.54 4rubD1 GLY 408 HA2 0.25 0.07 0.58 -0.51 4.01 4.40 4rubD1 GLY 408 HA3 0.52 0.05 0.20 -0.51 4.01 4.27 4rubD1 HIS 409 H 0.41 0.35 -0.22 -0.55 8.41 8.41 4rubD1 HIS 409 HA -0.16 0.11 0.36 -0.75 4.63 4.19 4rubD1 HIS 409 HB2 0.15 0.07 0.08 -0.04 3.26 3.52 4rubD1 HIS 409 HB3 0.04 0.08 0.05 -0.04 3.20 3.32 4rubD1 HIS 409 HD2 -0.17 -0.01 -0.03 -0.04 6.97 6.72 4rubD1 HIS 409 HE1 -1.32 0.04 -0.08 -0.04 7.75 6.35 4rubD1 PRO 410 HA -0.07 0.11 0.37 -0.51 4.44 4.34 4rubD1 PRO 410 HB2 -0.03 0.02 -0.07 -0.04 2.28 2.16 4rubD1 PRO 410 HB3 -0.25 0.06 0.13 -0.04 2.02 1.91 4rubD1 PRO 410 HG2 -1.72 -0.07 -0.02 -0.04 2.03 0.18 4rubD1 PRO 410 HG3 -0.79 0.14 -0.00 -0.04 2.03 1.34 4rubD1 PRO 410 HD2 -0.94 0.04 0.15 -0.04 3.68 2.89 4rubD1 PRO 410 HD3 -0.63 0.21 0.18 -0.04 3.65 3.37 4rubD1 TRP 411 H 0.24 0.06 -0.44 -0.55 7.97 7.28 4rubD1 TRP 411 HA 0.03 0.27 0.95 -0.75 4.62 5.12 4rubD1 TRP 411 HB2 0.22 -0.02 -0.02 -0.04 3.23 3.37 4rubD1 TRP 411 HB3 0.07 0.01 0.16 -0.04 3.23 3.42 4rubD1 TRP 411 HD1 -0.08 0.08 -0.54 -0.04 7.22 6.65 4rubD1 TRP 411 HE1 -0.08 0.02 -0.06 -0.04 10.20 10.04 4rubD1 TRP 411 HE3 0.06 -0.01 -0.03 -0.04 7.59 7.56 4rubD1 TRP 411 HZ2 -0.03 0.02 -0.02 -0.04 7.44 7.36 4rubD1 TRP 411 HZ3 0.00 -0.04 -0.11 -0.04 7.13 6.94 4rubD1 TRP 411 HH2 -0.01 -0.05 -0.16 -0.04 7.19 6.93 4rubD1 GLY 412 H 0.25 0.62 -0.22 -0.55 8.43 8.53 4rubD1 GLY 412 HA2 0.12 0.09 0.26 -0.51 4.01 3.97 4rubD1 GLY 412 HA3 0.12 0.13 0.59 -0.51 4.01 4.34 4rubD1 ASN 413 H 0.04 0.13 0.08 -0.55 8.53 8.24 4rubD1 ASN 413 HA 0.00 0.06 0.27 -0.75 4.76 4.33 4rubD1 ASN 413 HB2 -0.01 -0.03 0.08 -0.04 2.88 2.87 4rubD1 ASN 413 HB3 -0.03 0.06 -0.19 -0.04 2.79 2.58 4rubD1 ASN 413 HD21 0.03 0.02 0.06 -0.04 7.03 7.10 4rubD1 ASN 413 HD22 0.05 -0.05 0.03 -0.04 7.74 7.73 4rubD1 ALA 414 H -0.04 0.06 -0.10 -0.55 8.40 7.78 4rubD1 ALA 414 HA -0.09 0.13 0.46 -0.75 4.34 4.09 4rubD1 ALA 414 HB3 -0.06 0.02 0.08 -0.04 1.41 1.42 4rubD1 PRO 415 HA -0.10 0.02 0.40 -0.51 4.44 4.25 4rubD1 PRO 415 HB2 -0.28 0.03 -0.14 -0.04 2.28 1.85 4rubD1 PRO 415 HB3 0.15 -0.04 -0.02 -0.04 2.02 2.07 4rubD1 PRO 415 HG2 0.33 0.35 -0.17 -0.04 2.03 2.49 4rubD1 PRO 415 HG3 0.25 0.01 -0.01 -0.04 2.03 2.24 4rubD1 PRO 415 HD2 0.04 0.05 -0.67 -0.04 3.68 3.06 4rubD1 PRO 415 HD3 0.04 0.06 -0.00 -0.04 3.65 3.70 4rubD1 GLY 416 H -0.26 0.71 -0.12 -0.55 8.43 8.22 4rubD1 GLY 416 HA2 -0.50 -0.09 0.39 -0.51 4.01 3.30 4rubD1 GLY 416 HA3 -0.11 0.16 0.33 -0.51 4.01 3.87 4rubD1 ALA 417 H -0.14 0.66 -0.32 -0.55 8.40 8.06 4rubD1 ALA 417 HA -0.09 -0.05 0.40 -0.75 4.34 3.85 4rubD1 ALA 417 HB3 -0.08 0.01 0.05 -0.04 1.41 1.35 4rubD1 VAL 418 H -0.13 0.62 0.12 -0.55 8.24 8.30 4rubD1 VAL 418 HA -0.09 0.14 0.41 -0.75 4.13 3.83 4rubD1 VAL 418 HB -0.15 0.06 0.22 -0.04 2.12 2.20 4rubD1 VAL 418 HG13 -0.08 -0.03 0.00 -0.04 0.97 0.82 4rubD1 VAL 418 HG23 -0.06 0.22 0.12 -0.04 0.95 1.19 4rubD1 ALA 419 H -0.27 0.72 -0.23 -0.55 8.40 8.07 4rubD1 ALA 419 HA -0.26 -0.13 0.32 -0.75 4.34 3.51 4rubD1 ALA 419 HB3 -0.24 0.05 0.00 -0.04 1.41 1.18 4rubD1 ASN 420 H -0.22 0.51 -0.12 -0.55 8.53 8.16 4rubD1 ASN 420 HA -0.32 -0.13 0.38 -0.75 4.76 3.94 4rubD1 ASN 420 HB2 -0.19 0.20 0.12 -0.04 2.88 2.97 4rubD1 ASN 420 HB3 -0.35 -0.08 -0.06 -0.04 2.79 2.26 4rubD1 ASN 420 HD21 -0.27 0.11 0.10 -0.04 7.03 6.93 4rubD1 ASN 420 HD22 -0.20 0.46 0.23 -0.04 7.74 8.19 4rubD1 ARG 421 H -0.12 0.77 -0.08 -0.55 8.46 8.48 4rubD1 ARG 421 HA -0.04 0.04 0.42 -0.75 4.34 4.01 4rubD1 ARG 421 HB2 -0.05 0.14 -0.00 -0.04 1.90 1.95 4rubD1 ARG 421 HB3 -0.06 0.04 0.08 -0.04 1.80 1.82 4rubD1 ARG 421 HG2 -0.02 0.07 0.05 -0.04 1.67 1.73 4rubD1 ARG 421 HG3 -0.01 -0.09 -0.19 -0.04 1.67 1.34 4rubD1 ARG 421 HD2 -0.00 -0.08 0.05 -0.04 3.22 3.15 4rubD1 ARG 421 HD3 -0.02 -0.07 0.10 -0.04 3.22 3.19 4rubD1 VAL 422 H -0.12 0.66 -0.16 -0.55 8.24 8.07 4rubD1 VAL 422 HA 0.02 0.03 0.49 -0.75 4.13 3.91 4rubD1 VAL 422 HB -0.23 0.12 0.20 -0.04 2.12 2.16 4rubD1 VAL 422 HG13 -0.31 -0.03 -0.07 -0.04 0.97 0.52 4rubD1 VAL 422 HG23 -0.06 0.01 0.05 -0.04 0.95 0.92 4rubD1 ALA 423 H -0.16 0.69 0.04 -0.55 8.40 8.42 4rubD1 ALA 423 HA -0.13 -0.03 0.32 -0.75 4.34 3.75 4rubD1 ALA 423 HB3 -0.20 0.02 0.12 -0.04 1.41 1.32 4rubD1 LEU 424 H -0.06 0.65 -0.23 -0.55 8.37 8.18 4rubD1 LEU 424 HA 0.02 -0.06 0.53 -0.75 4.35 4.09 4rubD1 LEU 424 HB2 0.03 -0.07 0.05 -0.04 1.64 1.61 4rubD1 LEU 424 HB3 0.01 0.20 0.13 -0.04 1.64 1.94 4rubD1 LEU 424 HG 0.04 -0.05 -0.22 -0.04 1.64 1.37 4rubD1 LEU 424 HD13 0.07 -0.04 -0.05 -0.04 0.93 0.87 4rubD1 LEU 424 HD23 0.03 0.03 -0.08 -0.04 0.89 0.83 4rubD1 GLU 425 H 0.01 0.82 0.09 -0.55 8.60 8.98 4rubD1 GLU 425 HA 0.04 0.05 0.38 -0.75 4.29 4.00 4rubD1 GLU 425 HB2 0.08 -0.01 0.14 -0.04 2.09 2.26 4rubD1 GLU 425 HB3 0.06 -0.05 0.10 -0.04 1.99 2.05 4rubD1 GLU 425 HG2 0.02 -0.02 0.11 -0.04 2.34 2.41 4rubD1 GLU 425 HG3 0.03 0.21 0.07 -0.04 2.34 2.61 4rubD1 ALA 426 H 0.06 0.91 -0.27 -0.55 8.40 8.54 4rubD1 ALA 426 HA 0.12 -0.05 0.34 -0.75 4.34 4.00 4rubD1 ALA 426 HB3 0.08 0.06 0.06 -0.04 1.41 1.57 4rubD1 CYS 427 H 0.03 0.64 -0.04 -0.55 8.50 8.58 4rubD1 CYS 427 HA 0.04 -0.11 0.33 -0.75 4.58 4.09 4rubD1 CYS 427 HB2 0.04 0.22 0.16 -0.04 2.97 3.35 4rubD1 CYS 427 HB3 0.05 -0.10 -0.05 -0.04 2.97 2.82 4rubD1 VAL 428 H 0.04 0.90 -0.26 -0.55 8.24 8.37 4rubD1 VAL 428 HA 0.04 -0.06 0.45 -0.75 4.13 3.81 4rubD1 VAL 428 HB 0.04 0.10 0.17 -0.04 2.12 2.39 4rubD1 VAL 428 HG13 0.03 0.02 -0.04 -0.04 0.97 0.94 4rubD1 VAL 428 HG23 0.04 -0.02 -0.01 -0.04 0.95 0.92 4rubD1 LYS 429 H 0.04 0.85 -0.00 -0.55 8.42 8.76 4rubD1 LYS 429 HA 0.02 -0.01 0.50 -0.75 4.32 4.08 4rubD1 LYS 429 HB2 0.03 0.02 0.10 -0.04 1.87 1.97 4rubD1 LYS 429 HB3 0.04 0.15 0.16 -0.04 1.79 2.10 4rubD1 LYS 429 HG2 0.01 -0.02 -0.06 -0.04 1.46 1.35 4rubD1 LYS 429 HG3 0.01 -0.08 0.02 -0.04 1.46 1.36 4rubD1 LYS 429 HD2 -0.00 0.04 -0.00 -0.04 1.69 1.68 4rubD1 LYS 429 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.57 4rubD1 LYS 429 HE2 0.01 0.03 0.01 -0.04 2.99 3.00 4rubD1 LYS 429 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.93 4rubD1 ALA 430 H 0.04 0.60 -0.12 -0.55 8.40 8.38 4rubD1 ALA 430 HA 0.03 -0.02 0.30 -0.75 4.34 3.90 4rubD1 ALA 430 HB3 0.04 0.01 0.04 -0.04 1.41 1.46 4rubD1 ARG 431 H 0.03 0.65 -0.20 -0.55 8.46 8.40 4rubD1 ARG 431 HA 0.03 -0.00 0.33 -0.75 4.34 3.94 4rubD1 ARG 431 HB2 0.03 0.01 0.09 -0.04 1.90 1.99 4rubD1 ARG 431 HB3 0.03 0.28 0.17 -0.04 1.80 2.23 4rubD1 ARG 431 HG2 0.03 0.01 -0.12 -0.04 1.67 1.55 4rubD1 ARG 431 HG3 0.03 -0.11 -0.00 -0.04 1.67 1.54 4rubD1 ARG 431 HD2 0.03 -0.03 -0.04 -0.04 3.22 3.13 4rubD1 ARG 431 HD3 0.04 -0.02 -0.06 -0.04 3.22 3.14 4rubD1 ASN 432 H 0.03 0.53 -0.07 -0.55 8.53 8.47 4rubD1 ASN 432 HA 0.02 0.02 0.42 -0.75 4.76 4.46 4rubD1 ASN 432 HB2 0.02 0.02 0.16 -0.04 2.88 3.03 4rubD1 ASN 432 HB3 0.02 -0.05 0.08 -0.04 2.79 2.79 4rubD1 ASN 432 HD21 0.03 -0.01 -0.03 -0.04 7.03 6.98 4rubD1 ASN 432 HD22 0.02 -0.03 -0.01 -0.04 7.74 7.68 4rubD1 GLU 433 H 0.02 0.78 -0.08 -0.55 8.60 8.77 4rubD1 GLU 433 HA 0.01 0.00 0.29 -0.75 4.29 3.84 4rubD1 GLU 433 HB2 0.01 -0.04 -0.12 -0.04 2.09 1.90 4rubD1 GLU 433 HB3 0.01 -0.07 0.16 -0.04 1.99 2.04 4rubD1 GLU 433 HG2 0.01 0.26 0.00 -0.04 2.34 2.57 4rubD1 GLU 433 HG3 0.01 -0.10 -0.02 -0.04 2.34 2.19 4rubD1 GLY 434 H 0.02 0.36 -0.73 -0.55 8.43 7.54 4rubD1 GLY 434 HA2 0.02 0.06 0.33 -0.51 4.01 3.90 4rubD1 GLY 434 HA3 0.01 0.03 0.76 -0.51 4.01 4.30 4rubD1 ARG 435 H 0.02 0.80 0.11 -0.55 8.46 8.83 4rubD1 ARG 435 HA 0.02 0.04 0.42 -0.75 4.34 4.06 4rubD1 ARG 435 HB2 0.03 -0.08 -0.13 -0.04 1.90 1.68 4rubD1 ARG 435 HB3 0.03 -0.13 0.04 -0.04 1.80 1.70 4rubD1 ARG 435 HG2 0.02 0.03 -0.16 -0.04 1.67 1.52 4rubD1 ARG 435 HG3 0.02 0.04 0.06 -0.04 1.67 1.76 4rubD1 ARG 435 HD2 0.03 -0.06 -0.01 -0.04 3.22 3.13 4rubD1 ARG 435 HD3 0.02 0.03 -0.05 -0.04 3.22 3.18 4rubD1 ASP 436 H 0.03 0.08 0.02 -0.55 8.40 7.98 4rubD1 ASP 436 HA 0.02 0.36 1.01 -0.75 4.63 5.26 4rubD1 ASP 436 HB2 0.02 0.21 0.05 -0.04 2.71 2.94 4rubD1 ASP 436 HB3 0.02 -0.09 0.20 -0.04 2.70 2.79 4rubD1 LEU 437 H 0.03 0.34 -0.10 -0.55 8.37 8.09 4rubD1 LEU 437 HA 0.04 0.01 0.19 -0.75 4.35 3.84 4rubD1 LEU 437 HB2 0.03 -0.01 0.06 -0.04 1.64 1.68 4rubD1 LEU 437 HB3 0.05 0.22 0.04 -0.04 1.64 1.91 4rubD1 LEU 437 HG 0.05 0.04 0.01 -0.04 1.64 1.70 4rubD1 LEU 437 HD13 0.04 0.02 -0.04 -0.04 0.93 0.92 4rubD1 LEU 437 HD23 0.03 0.03 -0.03 -0.04 0.89 0.88 4rubD1 ALA 438 H 0.02 0.05 -0.34 -0.55 8.40 7.58 4rubD1 ALA 438 HA 0.03 0.11 0.47 -0.75 4.34 4.19 4rubD1 ALA 438 HB3 0.01 -0.00 0.03 -0.04 1.41 1.41 4rubD1 GLN 439 H 0.02 0.03 -0.03 -0.55 8.47 7.95 4rubD1 GLN 439 HA 0.02 0.12 0.55 -0.75 4.36 4.29 4rubD1 GLN 439 HB2 0.02 -0.08 0.20 -0.04 2.15 2.25 4rubD1 GLN 439 HB3 0.02 0.03 0.04 -0.04 2.02 2.07 4rubD1 GLN 439 HG2 0.01 0.03 0.04 -0.04 2.40 2.44 4rubD1 GLN 439 HG3 0.02 -0.05 0.07 -0.04 2.39 2.38 4rubD1 GLN 439 HE21 0.01 0.04 0.03 -0.04 6.97 7.01 4rubD1 GLN 439 HE22 0.02 -0.05 0.07 -0.04 7.69 7.69 4rubD1 GLU 440 H 0.03 0.17 0.09 -0.55 8.60 8.35 4rubD1 GLU 440 HA 0.04 0.04 0.28 -0.75 4.29 3.89 4rubD1 GLU 440 HB2 0.03 0.00 0.05 -0.04 2.09 2.13 4rubD1 GLU 440 HB3 0.04 -0.01 -0.03 -0.04 1.99 1.94 4rubD1 GLU 440 HG2 0.03 0.02 0.05 -0.04 2.34 2.41 4rubD1 GLU 440 HG3 0.03 -0.00 0.07 -0.04 2.34 2.40 4rubD1 GLY 441 H 0.05 0.29 -1.12 -0.55 8.43 7.11 4rubD1 GLY 441 HA2 0.07 -0.03 0.29 -0.51 4.01 3.83 4rubD1 GLY 441 HA3 0.08 0.13 0.33 -0.51 4.01 4.04 4rubD1 ASN 442 H 0.10 0.25 0.02 -0.55 8.53 8.35 4rubD1 ASN 442 HA 0.26 -0.02 0.34 -0.75 4.76 4.58 4rubD1 ASN 442 HB2 0.08 0.07 0.14 -0.04 2.88 3.12 4rubD1 ASN 442 HB3 0.08 0.03 -0.04 -0.04 2.79 2.81 4rubD1 ASN 442 HD21 0.09 0.05 0.07 -0.04 7.03 7.21 4rubD1 ASN 442 HD22 0.16 -0.01 0.09 -0.04 7.74 7.95 4rubD1 GLU 443 H 0.09 0.39 -0.43 -0.55 8.60 8.10 4rubD1 GLU 443 HA 0.12 0.11 0.62 -0.75 4.29 4.38 4rubD1 GLU 443 HB2 0.06 0.01 0.08 -0.04 2.09 2.20 4rubD1 GLU 443 HB3 0.07 0.03 0.01 -0.04 1.99 2.05 4rubD1 GLU 443 HG2 0.05 0.01 -0.01 -0.04 2.34 2.35 4rubD1 GLU 443 HG3 0.07 -0.02 0.00 -0.04 2.34 2.36 4rubD1 ILE 444 H 0.08 0.53 0.16 -0.55 8.25 8.47 4rubD1 ILE 444 HA 0.07 -0.00 0.32 -0.75 4.18 3.82 4rubD1 ILE 444 HB 0.06 0.08 0.14 -0.04 1.89 2.13 4rubD1 ILE 444 HG12 0.05 -0.10 0.03 -0.04 1.49 1.43 4rubD1 ILE 444 HG13 0.06 0.58 0.11 -0.04 1.21 1.92 4rubD1 ILE 444 HG23 0.06 -0.02 -0.19 -0.04 0.93 0.74 4rubD1 ILE 444 HD13 0.05 -0.06 -0.19 -0.04 0.88 0.63 4rubD1 ILE 445 H 0.06 0.27 -0.19 -0.55 8.25 7.84 4rubD1 ILE 445 HA -0.09 0.09 0.51 -0.75 4.18 3.93 4rubD1 ILE 445 HB -0.26 -0.01 0.06 -0.04 1.89 1.65 4rubD1 ILE 445 HG12 -0.12 0.01 -0.06 -0.04 1.49 1.28 4rubD1 ILE 445 HG13 -0.21 0.05 -0.09 -0.04 1.21 0.92 4rubD1 ILE 445 HG23 -0.02 0.04 -0.02 -0.04 0.93 0.89 4rubD1 ILE 445 HD13 -1.61 -0.02 -0.23 -0.04 0.88 -1.01 4rubD1 ARG 446 H 0.14 0.23 -0.33 -0.55 8.46 7.95 4rubD1 ARG 446 HA 0.15 -0.05 0.32 -0.75 4.34 4.01 4rubD1 ARG 446 HB2 0.33 0.21 0.28 -0.04 1.90 2.68 4rubD1 ARG 446 HB3 0.15 0.17 0.33 -0.04 1.80 2.41 4rubD1 ARG 446 HG2 0.12 -0.03 -0.15 -0.04 1.67 1.57 4rubD1 ARG 446 HG3 0.17 -0.08 0.07 -0.04 1.67 1.79 4rubD1 ARG 446 HD2 0.13 -0.04 -0.00 -0.04 3.22 3.27 4rubD1 ARG 446 HD3 0.29 -0.01 0.04 -0.04 3.22 3.50 4rubD1 GLU 447 H 0.08 0.76 -0.22 -0.55 8.60 8.68 4rubD1 GLU 447 HA 0.10 0.01 0.45 -0.75 4.29 4.10 4rubD1 GLU 447 HB2 0.11 0.27 0.11 -0.04 2.09 2.54 4rubD1 GLU 447 HB3 0.14 -0.05 -0.10 -0.04 1.99 1.94 4rubD1 GLU 447 HG2 0.08 -0.05 -0.05 -0.04 2.34 2.28 4rubD1 GLU 447 HG3 0.08 0.11 -0.31 -0.04 2.34 2.18 4rubD1 ALA 448 H 0.07 0.48 -0.08 -0.55 8.40 8.32 4rubD1 ALA 448 HA 0.39 0.01 0.51 -0.75 4.34 4.50 4rubD1 ALA 448 HB3 -0.00 0.02 0.09 -0.04 1.41 1.48 4rubD1 CYS 449 H -0.13 0.59 -0.16 -0.55 8.50 8.26 4rubD1 CYS 449 HA -0.30 -0.07 0.20 -0.75 4.58 3.66 4rubD1 CYS 449 HB2 -0.04 0.14 -0.00 -0.04 2.97 3.02 4rubD1 CYS 449 HB3 -0.13 -0.07 -0.03 -0.04 2.97 2.69 4rubD1 LYS 450 H -0.00 0.26 -0.47 -0.55 8.42 7.66 4rubD1 LYS 450 HA 0.02 -0.02 0.31 -0.75 4.32 3.88 4rubD1 LYS 450 HB2 0.13 0.32 0.16 -0.04 1.87 2.45 4rubD1 LYS 450 HB3 0.09 -0.08 0.02 -0.04 1.79 1.79 4rubD1 LYS 450 HG2 0.06 -0.07 0.05 -0.04 1.46 1.45 4rubD1 LYS 450 HG3 0.08 0.18 0.19 -0.04 1.46 1.87 4rubD1 LYS 450 HD2 0.08 -0.01 0.03 -0.04 1.69 1.75 4rubD1 LYS 450 HD3 0.06 -0.05 0.01 -0.04 1.68 1.66 4rubD1 LYS 450 HE2 0.05 -0.05 -0.01 -0.04 2.99 2.94 4rubD1 LYS 450 HE3 0.07 0.01 -0.01 -0.04 2.99 3.03 4rubD1 TRP 451 H 0.14 0.21 -0.21 -0.55 7.97 7.57 4rubD1 TRP 451 HA 0.01 0.10 0.61 -0.75 4.62 4.59 4rubD1 TRP 451 HB2 0.00 -0.04 0.12 -0.04 3.23 3.27 4rubD1 TRP 451 HB3 0.00 -0.01 0.06 -0.04 3.23 3.24 4rubD1 TRP 451 HD1 -0.01 0.08 0.05 -0.04 7.22 7.30 4rubD1 TRP 451 HE1 -0.02 -0.04 0.02 -0.04 10.20 10.11 4rubD1 TRP 451 HE3 0.00 -0.01 -0.03 -0.04 7.59 7.51 4rubD1 TRP 451 HZ2 -0.02 -0.00 -0.01 -0.04 7.44 7.36 4rubD1 TRP 451 HZ3 -0.00 -0.02 -0.00 -0.04 7.13 7.06 4rubD1 TRP 451 HH2 -0.01 0.01 -0.01 -0.04 7.19 7.14 4rubD1 SER 452 H -0.52 0.45 -0.31 -0.55 8.46 7.53 4rubD1 SER 452 HA -0.32 0.25 1.01 -0.75 4.49 4.67 4rubD1 SER 452 HB2 -1.58 0.09 -0.01 -0.04 3.95 2.42 4rubD1 SER 452 HB3 -0.74 0.03 0.14 -0.04 3.93 3.32 4rubD1 PRO 453 HA 0.05 0.11 0.38 -0.51 4.44 4.48 4rubD1 PRO 453 HB2 0.44 0.00 0.05 -0.04 2.28 2.73 4rubD1 PRO 453 HB3 0.27 0.05 0.10 -0.04 2.02 2.39 4rubD1 PRO 453 HG2 0.13 0.03 0.11 -0.04 2.03 2.27 4rubD1 PRO 453 HG3 0.11 0.09 0.08 -0.04 2.03 2.27 4rubD1 PRO 453 HD2 -0.02 0.05 0.26 -0.04 3.68 3.93 4rubD1 PRO 453 HD3 0.02 0.43 0.23 -0.04 3.65 4.29 4rubD1 GLU 454 H -0.07 0.16 -0.11 -0.55 8.60 8.04 4rubD1 GLU 454 HA -0.79 0.06 0.37 -0.75 4.29 3.17 4rubD1 GLU 454 HB2 -0.23 0.02 -0.01 -0.04 2.09 1.83 4rubD1 GLU 454 HB3 -0.39 0.05 -0.00 -0.04 1.99 1.61 4rubD1 GLU 454 HG2 -0.01 0.08 0.05 -0.04 2.34 2.42 4rubD1 GLU 454 HG3 0.24 -0.02 0.01 -0.04 2.34 2.54 4rubD1 LEU 455 H -0.32 0.06 -0.23 -0.55 8.37 7.34 4rubD1 LEU 455 HA -0.27 -0.04 0.40 -0.75 4.35 3.70 4rubD1 LEU 455 HB2 -0.37 0.05 0.12 -0.04 1.64 1.41 4rubD1 LEU 455 HB3 -0.48 0.10 0.10 -0.04 1.64 1.32 4rubD1 LEU 455 HG -0.36 0.00 -0.24 -0.04 1.64 0.99 4rubD1 LEU 455 HD13 -0.34 -0.03 0.05 -0.04 0.93 0.57 4rubD1 LEU 455 HD23 -0.36 0.03 -0.16 -0.04 0.89 0.35 4rubD1 ALA 456 H -0.25 1.00 -0.15 -0.55 8.40 8.45 4rubD1 ALA 456 HA -0.15 -0.08 0.38 -0.75 4.34 3.73 4rubD1 ALA 456 HB3 -0.10 0.10 0.07 -0.04 1.41 1.45 4rubD1 ALA 457 H -0.33 0.63 0.01 -0.55 8.40 8.17 4rubD1 ALA 457 HA -0.29 -0.01 0.38 -0.75 4.34 3.66 4rubD1 ALA 457 HB3 -0.96 0.02 0.12 -0.04 1.41 0.55 4rubD1 ALA 458 H -0.24 0.44 -0.51 -0.55 8.40 7.53 4rubD1 ALA 458 HA -0.27 -0.02 0.45 -0.75 4.34 3.74 4rubD1 ALA 458 HB3 0.05 0.07 0.13 -0.04 1.41 1.62 4rubD1 CYS 459 H -0.19 0.65 0.15 -0.55 8.50 8.57 4rubD1 CYS 459 HA -0.12 -0.11 0.28 -0.75 4.58 3.88 4rubD1 CYS 459 HB2 0.06 0.11 0.10 -0.04 2.97 3.21 4rubD1 CYS 459 HB3 0.54 -0.06 -0.05 -0.04 2.97 3.37 4rubD1 GLU 460 H -0.04 0.63 -0.24 -0.55 8.60 8.40 4rubD1 GLU 460 HA 0.05 -0.00 0.44 -0.75 4.29 4.03 4rubD1 GLU 460 HB2 -0.11 0.11 0.07 -0.04 2.09 2.11 4rubD1 GLU 460 HB3 -0.08 -0.03 -0.00 -0.04 1.99 1.84 4rubD1 GLU 460 HG2 0.00 0.05 -0.04 -0.04 2.34 2.32 4rubD1 GLU 460 HG3 -0.02 -0.02 -0.03 -0.04 2.34 2.23 4rubD1 VAL 461 H -0.27 0.44 -0.14 -0.55 8.24 7.72 4rubD1 VAL 461 HA -0.33 -0.00 0.44 -0.75 4.13 3.48 4rubD1 VAL 461 HB -1.17 0.13 0.23 -0.04 2.12 1.27 4rubD1 VAL 461 HG13 -1.39 -0.02 -0.13 -0.04 0.97 -0.61 4rubD1 VAL 461 HG23 -0.57 0.15 0.19 -0.04 0.95 0.68 4rubD1 TRP 462 H 0.03 0.47 -0.06 -0.55 7.97 7.86 4rubD1 TRP 462 HA -0.13 0.19 0.84 -0.75 4.62 4.76 4rubD1 TRP 462 HB2 -0.22 -0.04 -0.02 -0.04 3.23 2.91 4rubD1 TRP 462 HB3 -1.04 -0.04 0.07 -0.04 3.23 2.17 4rubD1 TRP 462 HD1 -0.01 0.03 -0.08 -0.04 7.22 7.11 4rubD1 TRP 462 HE1 0.06 -0.01 -0.14 -0.04 10.20 10.07 4rubD1 TRP 462 HE3 -0.05 -0.04 -0.06 -0.04 7.59 7.39 4rubD1 TRP 462 HZ2 0.05 0.02 -0.31 -0.04 7.44 7.15 4rubD1 TRP 462 HZ3 -0.02 0.01 0.00 -0.04 7.13 7.08 4rubD1 TRP 462 HH2 0.05 -0.07 -0.39 -0.04 7.19 6.73 4rubD1 LYS 463 H 0.10 0.36 -0.38 -0.55 8.42 7.95 4rubD1 LYS 463 HA -0.97 -0.03 0.42 -0.75 4.32 2.98 4rubD1 LYS 463 HB2 0.05 0.40 0.22 -0.04 1.87 2.50 4rubD1 LYS 463 HB3 -0.14 -0.07 0.15 -0.04 1.79 1.70 4rubD1 LYS 463 HG2 -0.44 -0.04 -0.09 -0.04 1.46 0.85 4rubD1 LYS 463 HG3 -0.83 -0.05 0.02 -0.04 1.46 0.56 4rubD1 LYS 463 HD2 -0.16 -0.05 -0.01 -0.04 1.69 1.43 4rubD1 LYS 463 HD3 -0.02 -0.01 -0.03 -0.04 1.68 1.58 4rubD1 LYS 463 HE2 -0.11 0.04 0.09 -0.04 2.99 2.96 4rubD1 LYS 463 HE3 -0.11 -0.06 0.02 -0.04 2.99 2.80 4rubD1 GLU 464 H -0.13 0.14 -0.11 -0.55 8.60 7.97 4rubD1 GLU 464 HA -0.18 0.09 0.36 -0.75 4.29 3.81 4rubD1 GLU 464 HB2 -0.07 0.02 -0.01 -0.04 2.09 1.99 4rubD1 GLU 464 HB3 -0.08 -0.02 0.14 -0.04 1.99 1.98 4rubD1 GLU 464 HG2 -0.09 0.03 0.04 -0.04 2.34 2.27 4rubD1 GLU 464 HG3 -0.08 -0.02 0.03 -0.04 2.34 2.23 4rubD1 ILE 465 H -0.03 0.48 -0.48 -0.55 8.25 7.68 4rubD1 ILE 465 HA -0.07 0.12 0.83 -0.75 4.18 4.31 4rubD1 ILE 465 HB 0.53 -0.04 -0.02 -0.04 1.89 2.32 4rubD1 ILE 465 HG12 0.05 0.13 -0.11 -0.04 1.49 1.52 4rubD1 ILE 465 HG13 0.27 -0.10 0.02 -0.04 1.21 1.36 4rubD1 ILE 465 HG23 -0.13 -0.02 -0.12 -0.04 0.93 0.62 4rubD1 ILE 465 HD13 0.12 0.02 -0.09 -0.04 0.88 0.90 4rubD1 VAL 466 H -0.23 0.34 0.28 -0.55 8.24 8.08 4rubD1 VAL 466 HA 0.05 0.19 0.71 -0.75 4.13 4.32 4rubD1 VAL 466 HB 0.03 0.01 0.10 -0.04 2.12 2.22 4rubD1 VAL 466 HG13 -0.06 0.07 -0.25 -0.04 0.97 0.69 4rubD1 VAL 466 HG23 -0.07 -0.09 -0.13 -0.04 0.95 0.62 4rubD1 PHE 467 H 0.30 0.22 -0.06 -0.55 8.34 8.25 4rubD1 PHE 467 HA 0.21 0.25 0.89 -0.75 4.62 5.22 4rubD1 PHE 467 HB2 0.16 0.15 -0.08 -0.04 3.15 3.34 4rubD1 PHE 467 HB3 0.31 0.02 -0.02 -0.04 3.06 3.32 4rubD1 PHE 467 HD2 0.18 0.07 -0.11 -0.04 7.28 7.38 4rubD1 PHE 467 HE2 0.13 0.01 -0.09 -0.04 7.38 7.39 4rubD1 PHE 467 HZ 0.12 -0.11 -0.10 -0.04 7.32 7.20 4rubD1 ASN 468 H -0.04 0.13 -0.24 -0.55 8.53 7.83 4rubD1 ASN 468 HA 0.13 0.16 0.67 -0.75 4.76 4.97 4rubD1 ASN 468 HB2 0.03 -0.00 0.03 -0.04 2.88 2.89 4rubD1 ASN 468 HB3 -0.06 0.00 0.06 -0.04 2.79 2.75 4rubD1 ASN 468 HD21 -0.00 -0.02 -0.09 -0.04 7.03 6.87 4rubD1 ASN 468 HD22 -0.03 0.01 -0.06 -0.04 7.74 7.61 4rubD1 PHE 469 H 0.22 0.36 0.19 -0.55 8.34 8.56 4rubD1 PHE 469 HA 0.04 0.08 0.47 -0.75 4.62 4.45 4rubD1 PHE 469 HB2 0.06 0.00 -0.12 -0.04 3.15 3.05 4rubD1 PHE 469 HB3 0.05 -0.00 -0.00 -0.04 3.06 3.06 4rubD1 PHE 469 HD2 0.09 0.04 -0.30 -0.04 7.28 7.07 4rubD1 PHE 469 HE2 0.13 -0.03 -0.06 -0.04 7.38 7.37 4rubD1 PHE 469 HZ 0.09 -0.03 -0.03 -0.04 7.32 7.31 4rubD1 ALA 470 H 0.15 0.14 0.08 -0.55 8.40 8.22 4rubD1 ALA 470 HA 0.09 -0.02 0.51 -0.75 4.34 4.15 4rubD1 ALA 470 HB3 0.07 0.02 0.12 -0.04 1.41 1.59 4rubD1 ALA 471 H 0.08 0.07 0.27 -0.55 8.40 8.27 4rubD1 ALA 471 HA 0.06 0.00 0.37 -0.75 4.34 4.02 4rubD1 ALA 471 HB3 0.06 -0.00 0.10 -0.04 1.41 1.53 4rubD1 VAL 472 H 0.04 -0.02 0.09 -0.55 8.24 7.80 4rubD1 VAL 472 HA 0.04 0.08 0.59 -0.75 4.13 4.10 4rubD1 VAL 472 HB 0.02 -0.07 0.08 -0.04 2.12 2.11 4rubD1 VAL 472 HG13 0.03 0.03 -0.00 -0.04 0.97 0.98 4rubD1 VAL 472 HG23 0.02 -0.01 -0.08 -0.04 0.95 0.84