============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 58 rings ring int. center anis. iso. TYR 9 0.840 -16.724 7.040 21.983 -99.200 -91.000 PHE 18 1.000 -16.063 -8.035 24.629 -99.200 -91.000 PHE 21 1.000 -11.019 -17.816 23.340 -99.200 -91.000 TRP 23 1.040 -1.867 -20.323 28.439 -99.200 -91.000 TRP6 23 1.020 -1.176 -18.285 29.430 -99.200 -91.000 PHE 37 1.000 13.592 -2.914 14.958 -99.200 -91.000 PHE 51 1.000 -3.513 4.549 7.003 -99.200 -91.000 HIS 52 0.900 -8.329 6.857 0.021 -99.200 -91.000 TYR 57 0.840 3.481 17.308 3.781 -99.200 -91.000 HIS 68 0.900 18.402 9.557 20.474 -99.200 -91.000 PHE 75 1.000 9.500 -8.398 22.388 -99.200 -91.000 TYR 96 0.840 14.015 3.208 30.212 -99.200 -91.000 HIS 105 0.900 2.416 -9.258 27.884 -99.200 -91.000 TYR 107 0.840 8.403 -13.843 26.528 -99.200 -91.000 TRP 115 1.040 -6.500 -16.216 29.879 -99.200 -91.000 TRP6 115 1.020 -6.512 -18.540 29.346 -99.200 -91.000 TYR 116 0.840 -7.795 -13.526 21.185 -99.200 -91.000 TRP 121 1.040 -11.080 -5.346 23.862 -99.200 -91.000 TRP6 121 1.020 -13.181 -4.358 23.360 -99.200 -91.000 HIS 129 0.900 -2.672 -4.050 42.754 -99.200 -91.000 HIS 137 0.900 -2.559 -14.055 41.300 -99.200 -91.000 HIS 140 0.900 3.677 -20.290 40.485 -99.200 -91.000 HIS 144 0.900 7.098 -27.915 37.267 -99.200 -91.000 TYR 148 0.840 -4.854 -25.575 21.575 -99.200 -91.000 HIS 155 0.900 -14.416 -15.927 9.964 -99.200 -91.000 TYR 183 0.840 8.427 -5.026 31.411 -99.200 -91.000 PHE 184 1.000 6.813 2.814 32.886 -99.200 -91.000 HIS 191 0.900 -8.304 -4.945 18.708 -99.200 -91.000 TRP 193 1.040 -6.824 8.054 23.473 -99.200 -91.000 TRP6 193 1.020 -5.003 8.627 22.087 -99.200 -91.000 PHE 202 1.000 4.950 7.758 27.048 -99.200 -91.000 PHE 205 1.000 9.131 5.301 30.959 -99.200 -91.000 TYR 206 0.840 9.137 12.472 27.179 -99.200 -91.000 TRP 214 1.040 15.764 3.347 20.930 -99.200 -91.000 TRP6 214 1.020 16.716 4.375 19.006 -99.200 -91.000 HIS 216 0.900 11.353 -1.914 20.129 -99.200 -91.000 PHE 217 1.000 7.117 4.212 23.016 -99.200 -91.000 HIS 218 0.900 6.172 -5.275 23.274 -99.200 -91.000 PHE 229 1.000 1.150 4.831 25.102 -99.200 -91.000 TYR 248 0.840 0.994 13.135 5.180 -99.200 -91.000 HIS 251 0.900 1.267 5.510 6.827 -99.200 -91.000 PHE 256 1.000 -4.035 3.220 11.999 -99.200 -91.000 TYR 257 0.840 -2.675 9.931 8.289 -99.200 -91.000 TYR 258 0.840 -3.063 6.235 15.859 -99.200 -91.000 PHE 261 1.000 -8.263 5.499 8.299 -99.200 -91.000 TRP 271 1.040 -15.254 -5.391 16.653 -99.200 -91.000 TRP6 271 1.020 -13.355 -4.675 17.883 -99.200 -91.000 TYR 275 0.840 -14.261 0.877 20.574 -99.200 -91.000 TYR 276 0.840 -9.318 1.354 13.132 -99.200 -91.000 PHE 286 1.000 -0.327 13.332 24.377 -99.200 -91.000 TYR 287 0.840 -0.150 19.470 17.598 -99.200 -91.000 TYR 289 0.840 -1.375 17.436 28.632 -99.200 -91.000 TYR 298 0.840 4.224 18.795 29.066 -99.200 -91.000 TRP 302 1.040 -4.387 12.306 28.791 -99.200 -91.000 TRP6 302 1.020 -5.030 13.576 26.897 -99.200 -91.000 TRP 305 1.040 -5.521 20.515 29.177 -99.200 -91.000 TRP6 305 1.020 -6.247 19.613 27.108 -99.200 -91.000 HIS 309 0.900 -8.870 22.360 29.099 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3d1oA1 THR 34 HA -0.01 -0.07 0.19 -0.75 4.39 3.75 3d1oA1 THR 34 HB -0.00 -0.04 0.03 -0.04 4.32 4.27 3d1oA1 THR 34 HG23 -0.00 -0.02 -0.34 -0.04 1.22 0.82 3d1oA1 VAL 35 H -0.01 0.16 0.05 -0.55 8.24 7.89 3d1oA1 VAL 35 HA 0.00 0.13 0.84 -0.75 4.13 4.35 3d1oA1 VAL 35 HB 0.00 0.02 0.02 -0.04 2.12 2.12 3d1oA1 VAL 35 HG13 0.03 -0.04 -0.27 -0.04 0.97 0.65 3d1oA1 VAL 35 HG23 -0.00 0.01 -0.08 -0.04 0.95 0.84 3d1oA1 THR 36 H 0.01 0.13 0.10 -0.55 8.28 7.97 3d1oA1 THR 36 HA 0.01 0.10 0.39 -0.75 4.39 4.14 3d1oA1 THR 36 HB 0.02 -0.04 0.08 -0.04 4.32 4.33 3d1oA1 THR 36 HG23 0.02 0.00 -0.04 -0.04 1.22 1.16 3d1oA1 GLU 37 H 0.04 0.10 -0.05 -0.55 8.60 8.14 3d1oA1 GLU 37 HA 0.05 0.29 0.82 -0.75 4.29 4.71 3d1oA1 GLU 37 HB2 0.11 -0.10 -0.00 -0.04 2.09 2.05 3d1oA1 GLU 37 HB3 0.13 0.06 -0.16 -0.04 1.99 1.98 3d1oA1 GLU 37 HG2 0.05 -0.11 -0.42 -0.04 2.34 1.82 3d1oA1 GLU 37 HG3 0.07 -0.04 -0.14 -0.04 2.34 2.19 3d1oA1 PRO 38 HA 0.06 0.09 0.52 -0.51 4.44 4.59 3d1oA1 PRO 38 HB2 -0.02 0.11 0.05 -0.04 2.28 2.38 3d1oA1 PRO 38 HB3 -0.01 0.07 0.05 -0.04 2.02 2.09 3d1oA1 PRO 38 HG2 0.02 -0.04 -0.10 -0.04 2.03 1.87 3d1oA1 PRO 38 HG3 -0.01 0.07 -0.00 -0.04 2.03 2.06 3d1oA1 PRO 38 HD2 0.05 0.05 0.14 -0.04 3.68 3.88 3d1oA1 PRO 38 HD3 0.02 0.24 0.02 -0.04 3.65 3.89 3d1oA1 VAL 39 H 0.02 0.21 0.13 -0.55 8.24 8.05 3d1oA1 VAL 39 HA -0.31 -0.04 0.42 -0.75 4.13 3.45 3d1oA1 VAL 39 HB -0.07 0.09 -0.06 -0.04 2.12 2.04 3d1oA1 VAL 39 HG13 -0.21 -0.00 -0.19 -0.04 0.97 0.53 3d1oA1 VAL 39 HG23 0.05 -0.02 -0.03 -0.04 0.95 0.90 3d1oA1 GLY 40 H -0.48 0.03 0.15 -0.55 8.43 7.59 3d1oA1 GLY 40 HA2 -0.02 -0.01 0.35 -0.51 4.01 3.82 3d1oA1 GLY 40 HA3 0.04 0.27 0.79 -0.51 4.01 4.61 3d1oA1 SER 41 H 0.00 0.68 -0.26 -0.55 8.46 8.34 3d1oA1 SER 41 HA 0.11 0.18 0.92 -0.75 4.49 4.95 3d1oA1 SER 41 HB2 0.08 0.16 0.02 -0.04 3.95 4.17 3d1oA1 SER 41 HB3 0.07 -0.07 0.18 -0.04 3.93 4.07 3d1oA1 TYR 42 H 0.09 0.04 -0.09 -0.55 8.29 7.77 3d1oA1 TYR 42 HA 0.07 0.14 0.28 -0.75 4.56 4.30 3d1oA1 TYR 42 HB2 0.24 -0.06 0.05 -0.04 3.06 3.25 3d1oA1 TYR 42 HB3 0.07 0.05 -0.08 -0.04 2.98 2.98 3d1oA1 TYR 42 HD2 -0.06 0.05 -0.11 -0.04 7.15 6.98 3d1oA1 TYR 42 HE2 -0.02 0.07 -0.06 -0.04 6.85 6.80 3d1oA1 ALA 43 H 0.30 0.09 -0.24 -0.55 8.40 8.01 3d1oA1 ALA 43 HA 0.11 0.05 0.30 -0.75 4.34 4.05 3d1oA1 ALA 43 HB3 -0.26 0.01 -0.01 -0.04 1.41 1.11 3d1oA1 ARG 44 H 0.06 0.35 -0.44 -0.55 8.46 7.88 3d1oA1 ARG 44 HA -0.05 0.00 0.43 -0.75 4.34 3.97 3d1oA1 ARG 44 HB2 0.05 0.19 0.09 -0.04 1.90 2.19 3d1oA1 ARG 44 HB3 0.02 0.01 0.07 -0.04 1.80 1.85 3d1oA1 ARG 44 HG2 -0.01 -0.05 0.07 -0.04 1.67 1.63 3d1oA1 ARG 44 HG3 0.02 -0.08 0.08 -0.04 1.67 1.65 3d1oA1 ARG 44 HD2 0.02 -0.09 0.06 -0.04 3.22 3.17 3d1oA1 ARG 44 HD3 0.04 0.07 0.08 -0.04 3.22 3.37 3d1oA1 ALA 45 H 0.08 0.51 -0.34 -0.55 8.40 8.11 3d1oA1 ALA 45 HA 0.04 0.07 0.49 -0.75 4.34 4.19 3d1oA1 ALA 45 HB3 0.06 -0.02 0.05 -0.04 1.41 1.47 3d1oA1 GLU 46 H 0.02 0.40 -0.24 -0.55 8.60 8.23 3d1oA1 GLU 46 HA 0.17 0.03 0.56 -0.75 4.29 4.30 3d1oA1 GLU 46 HB2 -0.22 0.08 0.00 -0.04 2.09 1.91 3d1oA1 GLU 46 HB3 0.22 -0.04 -0.02 -0.04 1.99 2.10 3d1oA1 GLU 46 HG2 0.20 -0.03 -0.04 -0.04 2.34 2.42 3d1oA1 GLU 46 HG3 0.04 -0.06 -0.00 -0.04 2.34 2.28 3d1oA1 ARG 47 H 0.28 0.09 0.10 -0.55 8.46 8.37 3d1oA1 ARG 47 HA 0.09 0.27 0.68 -0.75 4.34 4.63 3d1oA1 ARG 47 HB2 0.13 -0.06 0.15 -0.04 1.90 2.08 3d1oA1 ARG 47 HB3 0.08 -0.06 0.01 -0.04 1.80 1.79 3d1oA1 ARG 47 HG2 0.07 0.13 -0.08 -0.04 1.67 1.75 3d1oA1 ARG 47 HG3 0.09 0.00 0.05 -0.04 1.67 1.78 3d1oA1 ARG 47 HD2 0.03 0.01 -0.01 -0.04 3.22 3.22 3d1oA1 ARG 47 HD3 0.04 0.03 0.00 -0.04 3.22 3.24 3d1oA1 PRO 48 HA 0.19 0.06 0.29 -0.51 4.44 4.47 3d1oA1 PRO 48 HB2 0.06 -0.04 0.03 -0.04 2.28 2.28 3d1oA1 PRO 48 HB3 0.04 0.22 0.02 -0.04 2.02 2.26 3d1oA1 PRO 48 HG2 0.01 0.03 0.02 -0.04 2.03 2.05 3d1oA1 PRO 48 HG3 -0.03 0.01 -0.15 -0.04 2.03 1.82 3d1oA1 PRO 48 HD2 0.05 0.03 0.19 -0.04 3.68 3.90 3d1oA1 PRO 48 HD3 0.04 0.53 0.35 -0.04 3.65 4.52 3d1oA1 GLN 49 H 0.08 0.12 -0.27 -0.55 8.47 7.86 3d1oA1 GLN 49 HA 0.06 0.07 0.24 -0.75 4.36 3.97 3d1oA1 GLN 49 HB2 0.01 0.02 0.07 -0.04 2.15 2.22 3d1oA1 GLN 49 HB3 0.03 0.01 0.07 -0.04 2.02 2.09 3d1oA1 GLN 49 HG2 0.02 0.02 -0.16 -0.04 2.40 2.24 3d1oA1 GLN 49 HG3 0.01 0.02 -0.07 -0.04 2.39 2.31 3d1oA1 GLN 49 HE21 0.03 0.03 -0.00 -0.04 6.97 6.98 3d1oA1 GLN 49 HE22 0.02 0.01 -0.02 -0.04 7.69 7.66 3d1oA1 ASP 50 H 0.09 0.52 -0.48 -0.55 8.40 7.98 3d1oA1 ASP 50 HA -0.19 0.17 0.78 -0.75 4.63 4.65 3d1oA1 ASP 50 HB2 -0.59 0.07 0.06 -0.04 2.71 2.22 3d1oA1 ASP 50 HB3 -0.57 -0.03 0.17 -0.04 2.70 2.22 3d1oA1 PHE 51 H 0.18 0.59 -0.22 -0.55 8.34 8.33 3d1oA1 PHE 51 HA -0.04 0.11 0.87 -0.75 4.62 4.81 3d1oA1 PHE 51 HB2 0.14 0.14 0.03 -0.04 3.15 3.43 3d1oA1 PHE 51 HB3 0.01 0.02 0.07 -0.04 3.06 3.11 3d1oA1 PHE 51 HD2 -0.09 0.10 -0.15 -0.04 7.28 7.10 3d1oA1 PHE 51 HE2 -0.19 -0.08 -0.09 -0.04 7.38 6.98 3d1oA1 PHE 51 HZ 0.02 -0.04 -0.06 -0.04 7.32 7.20 3d1oA1 GLU 52 H 0.04 0.18 -0.13 -0.55 8.60 8.15 3d1oA1 GLU 52 HA 0.08 0.07 0.44 -0.75 4.29 4.13 3d1oA1 GLU 52 HB2 0.06 0.02 0.02 -0.04 2.09 2.15 3d1oA1 GLU 52 HB3 0.10 0.02 0.07 -0.04 1.99 2.14 3d1oA1 GLU 52 HG2 0.06 -0.07 0.04 -0.04 2.34 2.33 3d1oA1 GLU 52 HG3 0.04 0.07 0.08 -0.04 2.34 2.48 3d1oA1 GLY 53 H 0.04 0.11 0.16 -0.55 8.43 8.19 3d1oA1 GLY 53 HA2 -0.65 0.02 -0.10 -0.51 4.01 2.77 3d1oA1 GLY 53 HA3 -1.01 -0.03 0.09 -0.51 4.01 2.55 3d1oA1 PHE 54 H -1.43 0.48 0.35 -0.55 8.34 7.17 3d1oA1 PHE 54 HA -0.35 0.16 0.80 -0.75 4.62 4.47 3d1oA1 PHE 54 HB2 -0.13 -0.03 0.14 -0.04 3.15 3.09 3d1oA1 PHE 54 HB3 -0.18 0.10 -0.17 -0.04 3.06 2.77 3d1oA1 PHE 54 HD2 -0.14 0.06 -0.10 -0.04 7.28 7.05 3d1oA1 PHE 54 HE2 -0.03 -0.11 -0.08 -0.04 7.38 7.12 3d1oA1 PHE 54 HZ 0.17 0.09 -0.03 -0.04 7.32 7.51 3d1oA1 VAL 55 H -1.63 0.16 0.32 -0.55 8.24 6.54 3d1oA1 VAL 55 HA -0.19 0.17 0.71 -0.75 4.13 4.06 3d1oA1 VAL 55 HB 0.06 0.11 -0.18 -0.04 2.12 2.06 3d1oA1 VAL 55 HG13 -0.56 -0.01 -0.13 -0.04 0.97 0.22 3d1oA1 VAL 55 HG23 0.01 0.03 -0.09 -0.04 0.95 0.86 3d1oA1 TRP 56 H 0.26 0.33 0.21 -0.55 7.97 8.22 3d1oA1 TRP 56 HA 0.20 0.16 0.76 -0.75 4.62 4.98 3d1oA1 TRP 56 HB2 0.07 0.26 0.27 -0.04 3.23 3.79 3d1oA1 TRP 56 HB3 0.05 -0.04 0.00 -0.04 3.23 3.20 3d1oA1 TRP 56 HD1 0.19 -0.02 0.01 -0.04 7.22 7.36 3d1oA1 TRP 56 HE1 -0.05 0.07 -0.08 -0.04 10.20 10.10 3d1oA1 TRP 56 HE3 0.17 0.01 -0.42 -0.04 7.59 7.31 3d1oA1 TRP 56 HZ2 -0.20 0.20 -0.20 -0.04 7.44 7.19 3d1oA1 TRP 56 HZ3 0.09 -0.03 -0.35 -0.04 7.13 6.80 3d1oA1 TRP 56 HH2 -0.08 -0.02 -0.34 -0.04 7.19 6.71 3d1oA1 ARG 57 H 0.11 0.62 0.44 -0.55 8.46 9.08 3d1oA1 ARG 57 HA -0.08 0.31 0.71 -0.75 4.34 4.52 3d1oA1 ARG 57 HB2 -0.23 -0.01 0.05 -0.04 1.90 1.67 3d1oA1 ARG 57 HB3 0.00 -0.04 0.15 -0.04 1.80 1.87 3d1oA1 ARG 57 HG2 -0.07 0.10 -0.52 -0.04 1.67 1.13 3d1oA1 ARG 57 HG3 -0.21 -0.01 -0.01 -0.04 1.67 1.40 3d1oA1 ARG 57 HD2 -0.28 -0.04 -0.05 -0.04 3.22 2.81 3d1oA1 ARG 57 HD3 -0.02 -0.06 -0.13 -0.04 3.22 2.97 3d1oA1 LEU 58 H -0.07 0.53 0.07 -0.55 8.37 8.36 3d1oA1 LEU 58 HA -0.02 0.15 0.53 -0.75 4.35 4.25 3d1oA1 LEU 58 HB2 -0.05 0.01 -0.20 -0.04 1.64 1.36 3d1oA1 LEU 58 HB3 -0.05 -0.08 -0.07 -0.04 1.64 1.41 3d1oA1 LEU 58 HG -0.02 -0.13 -0.49 -0.04 1.64 0.96 3d1oA1 LEU 58 HD13 -0.02 0.07 -0.08 -0.04 0.93 0.86 3d1oA1 LEU 58 HD23 -0.02 -0.01 -0.13 -0.04 0.89 0.70 3d1oA1 ASP 59 H -0.04 0.76 0.30 -0.55 8.40 8.87 3d1oA1 ASP 59 HA -0.04 0.06 0.49 -0.75 4.63 4.39 3d1oA1 ASP 59 HB2 -0.09 0.08 -0.11 -0.04 2.71 2.54 3d1oA1 ASP 59 HB3 -0.09 -0.07 -0.03 -0.04 2.70 2.47 3d1oA1 ASN 60 H -0.02 0.31 -0.06 -0.55 8.53 8.21 3d1oA1 ASN 60 HA 0.01 0.10 0.50 -0.75 4.76 4.62 3d1oA1 ASN 60 HB2 0.00 0.15 -0.43 -0.04 2.88 2.56 3d1oA1 ASN 60 HB3 0.04 -0.03 -0.13 -0.04 2.79 2.63 3d1oA1 ASN 60 HD21 0.07 -0.03 0.08 -0.04 7.03 7.11 3d1oA1 ASN 60 HD22 0.05 0.27 0.05 -0.04 7.74 8.06 3d1oA1 ASP 61 H 0.01 0.17 0.09 -0.55 8.40 8.12 3d1oA1 ASP 61 HA 0.01 0.17 0.46 -0.75 4.63 4.51 3d1oA1 ASP 61 HB2 0.01 0.07 0.13 -0.04 2.71 2.88 3d1oA1 ASP 61 HB3 0.00 0.03 0.08 -0.04 2.70 2.77 3d1oA1 GLY 62 H 0.03 -0.02 -0.42 -0.55 8.43 7.48 3d1oA1 GLY 62 HA2 0.04 -0.02 0.21 -0.51 4.01 3.73 3d1oA1 GLY 62 HA3 0.03 0.13 0.30 -0.51 4.01 3.96 3d1oA1 LYS 63 H 0.02 -0.08 -0.27 -0.55 8.42 7.53 3d1oA1 LYS 63 HA 0.01 0.21 0.53 -0.75 4.32 4.31 3d1oA1 LYS 63 HB2 0.01 -0.09 0.04 -0.04 1.87 1.79 3d1oA1 LYS 63 HB3 0.01 0.02 -0.01 -0.04 1.79 1.77 3d1oA1 LYS 63 HG2 0.01 0.04 -0.02 -0.04 1.46 1.45 3d1oA1 LYS 63 HG3 0.01 0.08 -0.14 -0.04 1.46 1.37 3d1oA1 LYS 63 HD2 0.01 -0.06 -0.01 -0.04 1.69 1.58 3d1oA1 LYS 63 HD3 0.01 -0.00 -0.01 -0.04 1.68 1.63 3d1oA1 LYS 63 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.94 3d1oA1 LYS 63 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 3d1oA1 GLU 64 H 0.02 -0.06 -0.08 -0.55 8.60 7.94 3d1oA1 GLU 64 HA 0.01 0.17 0.69 -0.75 4.29 4.40 3d1oA1 GLU 64 HB2 0.02 0.21 -0.00 -0.04 2.09 2.27 3d1oA1 GLU 64 HB3 0.02 -0.03 0.10 -0.04 1.99 2.04 3d1oA1 GLU 64 HG2 0.02 -0.17 -0.04 -0.04 2.34 2.11 3d1oA1 GLU 64 HG3 0.03 0.01 0.01 -0.04 2.34 2.35 3d1oA1 ALA 65 H -0.01 0.12 0.14 -0.55 8.40 8.10 3d1oA1 ALA 65 HA -0.03 0.09 0.30 -0.75 4.34 3.95 3d1oA1 ALA 65 HB3 -0.04 0.01 0.07 -0.04 1.41 1.40 3d1oA1 LEU 66 H -0.02 0.02 -0.17 -0.55 8.37 7.65 3d1oA1 LEU 66 HA -0.10 0.26 0.96 -0.75 4.35 4.72 3d1oA1 LEU 66 HB2 -0.05 -0.07 -0.01 -0.04 1.64 1.47 3d1oA1 LEU 66 HB3 -0.20 0.13 0.06 -0.04 1.64 1.59 3d1oA1 LEU 66 HG -0.15 -0.15 -0.33 -0.04 1.64 0.98 3d1oA1 LEU 66 HD13 -0.22 0.00 -0.06 -0.04 0.93 0.61 3d1oA1 LEU 66 HD23 -0.47 0.05 -0.12 -0.04 0.89 0.32 3d1oA1 PRO 67 HA 0.12 0.00 0.53 -0.51 4.44 4.58 3d1oA1 PRO 67 HB2 0.26 0.02 -0.04 -0.04 2.28 2.48 3d1oA1 PRO 67 HB3 0.32 0.01 -0.10 -0.04 2.02 2.21 3d1oA1 PRO 67 HG2 0.34 0.04 -0.09 -0.04 2.03 2.28 3d1oA1 PRO 67 HG3 0.31 0.07 -0.09 -0.04 2.03 2.28 3d1oA1 PRO 67 HD2 -0.15 0.10 0.14 -0.04 3.68 3.73 3d1oA1 PRO 67 HD3 -0.03 0.12 0.04 -0.04 3.65 3.74 3d1oA1 ARG 68 H 0.12 0.10 0.17 -0.55 8.46 8.30 3d1oA1 ARG 68 HA 0.12 0.11 0.52 -0.75 4.34 4.33 3d1oA1 ARG 68 HB2 0.10 0.01 0.12 -0.04 1.90 2.08 3d1oA1 ARG 68 HB3 0.09 0.02 0.11 -0.04 1.80 1.98 3d1oA1 ARG 68 HG2 0.07 -0.03 0.12 -0.04 1.67 1.79 3d1oA1 ARG 68 HG3 0.06 -0.00 0.08 -0.04 1.67 1.77 3d1oA1 ARG 68 HD2 0.05 -0.03 0.03 -0.04 3.22 3.23 3d1oA1 ARG 68 HD3 0.07 0.02 0.07 -0.04 3.22 3.33 3d1oA1 ASN 69 H 0.12 0.11 0.17 -0.55 8.53 8.39 3d1oA1 ASN 69 HA 0.12 0.07 0.31 -0.75 4.76 4.51 3d1oA1 ASN 69 HB2 0.14 0.05 -0.20 -0.04 2.88 2.82 3d1oA1 ASN 69 HB3 0.11 0.13 0.16 -0.04 2.79 3.15 3d1oA1 ASN 69 HD21 0.09 -0.13 -0.05 -0.04 7.03 6.90 3d1oA1 ASN 69 HD22 0.10 0.39 -0.04 -0.04 7.74 8.15 3d1oA1 PHE 70 H 0.29 -0.00 -0.32 -0.55 8.34 7.76 3d1oA1 PHE 70 HA 0.20 0.38 0.66 -0.75 4.62 5.10 3d1oA1 PHE 70 HB2 0.12 0.06 0.00 -0.04 3.15 3.30 3d1oA1 PHE 70 HB3 0.09 -0.10 0.08 -0.04 3.06 3.10 3d1oA1 PHE 70 HD2 0.16 -0.02 -0.10 -0.04 7.28 7.28 3d1oA1 PHE 70 HE2 0.01 -0.03 -0.11 -0.04 7.38 7.20 3d1oA1 PHE 70 HZ 0.00 0.01 -0.11 -0.04 7.32 7.18 3d1oA1 ARG 71 H -0.39 0.47 0.45 -0.55 8.46 8.43 3d1oA1 ARG 71 HA -0.17 0.06 0.68 -0.75 4.34 4.16 3d1oA1 ARG 71 HB2 -0.02 0.09 0.07 -0.04 1.90 2.00 3d1oA1 ARG 71 HB3 -0.00 0.11 -0.14 -0.04 1.80 1.72 3d1oA1 ARG 71 HG2 -0.02 0.02 0.09 -0.04 1.67 1.71 3d1oA1 ARG 71 HG3 -0.00 -0.10 -0.24 -0.04 1.67 1.29 3d1oA1 ARG 71 HD2 0.02 0.03 -0.50 -0.04 3.22 2.74 3d1oA1 ARG 71 HD3 0.04 0.14 -0.24 -0.04 3.22 3.13 3d1oA1 THR 72 H -0.02 0.20 0.24 -0.55 8.28 8.16 3d1oA1 THR 72 HA 0.14 0.29 1.17 -0.75 4.39 5.23 3d1oA1 THR 72 HB 0.64 0.10 0.16 -0.04 4.32 5.18 3d1oA1 THR 72 HG23 0.07 0.02 -0.17 -0.04 1.22 1.10 3d1oA1 SER 73 H 0.09 0.59 0.33 -0.55 8.46 8.92 3d1oA1 SER 73 HA 0.03 0.12 0.45 -0.75 4.49 4.34 3d1oA1 SER 73 HB2 -0.03 0.08 0.18 -0.04 3.95 4.14 3d1oA1 SER 73 HB3 -0.04 0.00 0.10 -0.04 3.93 3.95 3d1oA1 ALA 74 H 0.20 -0.00 -0.39 -0.55 8.40 7.67 3d1oA1 ALA 74 HA 0.10 0.15 0.71 -0.75 4.34 4.55 3d1oA1 ALA 74 HB3 0.20 -0.00 0.05 -0.04 1.41 1.61 3d1oA1 ASP 75 H 0.08 0.39 -0.24 -0.55 8.40 8.08 3d1oA1 ASP 75 HA 0.07 -0.01 0.41 -0.75 4.63 4.34 3d1oA1 ASP 75 HB2 0.04 0.13 0.12 -0.04 2.71 2.96 3d1oA1 ASP 75 HB3 0.04 0.00 0.13 -0.04 2.70 2.84 3d1oA1 ALA 76 H 0.04 0.01 0.16 -0.55 8.40 8.06 3d1oA1 ALA 76 HA 0.02 0.03 0.45 -0.75 4.34 4.10 3d1oA1 ALA 76 HB3 0.02 -0.01 0.09 -0.04 1.41 1.48 3d1oA1 LEU 77 H 0.01 0.02 0.14 -0.55 8.37 7.99 3d1oA1 LEU 77 HA 0.00 0.26 0.52 -0.75 4.35 4.38 3d1oA1 LEU 77 HB2 0.01 -0.07 0.02 -0.04 1.64 1.56 3d1oA1 LEU 77 HB3 0.02 0.03 0.01 -0.04 1.64 1.66 3d1oA1 LEU 77 HG 0.02 -0.05 0.01 -0.04 1.64 1.58 3d1oA1 LEU 77 HD13 0.02 -0.01 -0.07 -0.04 0.93 0.82 3d1oA1 LEU 77 HD23 0.03 0.02 -0.14 -0.04 0.89 0.76 3d1oA1 ARG 78 H -0.03 0.57 0.29 -0.55 8.46 8.74 3d1oA1 ARG 78 HA -0.00 0.12 0.91 -0.75 4.34 4.62 3d1oA1 ARG 78 HB2 -0.04 0.09 0.04 -0.04 1.90 1.95 3d1oA1 ARG 78 HB3 -0.01 -0.16 0.13 -0.04 1.80 1.72 3d1oA1 ARG 78 HG2 0.00 0.03 -0.32 -0.04 1.67 1.34 3d1oA1 ARG 78 HG3 -0.01 0.22 -0.22 -0.04 1.67 1.62 3d1oA1 ARG 78 HD2 0.00 0.02 -0.06 -0.04 3.22 3.13 3d1oA1 ARG 78 HD3 0.01 -0.10 -0.03 -0.04 3.22 3.06 3d1oA1 ALA 79 H -0.00 0.04 0.12 -0.55 8.40 8.01 3d1oA1 ALA 79 HA 0.03 0.13 0.44 -0.75 4.34 4.17 3d1oA1 ALA 79 HB3 0.01 -0.01 0.09 -0.04 1.41 1.45 3d1oA1 PRO 80 HA 0.08 0.13 0.43 -0.51 4.44 4.56 3d1oA1 PRO 80 HB2 -0.00 -0.01 -0.13 -0.04 2.28 2.10 3d1oA1 PRO 80 HB3 0.02 0.07 -0.01 -0.04 2.02 2.06 3d1oA1 PRO 80 HG2 0.03 -0.04 -0.12 -0.04 2.03 1.86 3d1oA1 PRO 80 HG3 0.07 0.02 -0.31 -0.04 2.03 1.76 3d1oA1 PRO 80 HD2 0.05 0.03 0.20 -0.04 3.68 3.91 3d1oA1 PRO 80 HD3 0.09 0.26 0.13 -0.04 3.65 4.09 3d1oA1 GLU 81 H 0.69 0.15 0.08 -0.55 8.60 8.97 3d1oA1 GLU 81 HA 0.06 0.12 0.49 -0.75 4.29 4.21 3d1oA1 GLU 81 HB2 0.30 -0.02 0.09 -0.04 2.09 2.42 3d1oA1 GLU 81 HB3 -0.02 -0.13 0.02 -0.04 1.99 1.82 3d1oA1 GLU 81 HG2 0.09 0.03 0.01 -0.04 2.34 2.43 3d1oA1 GLU 81 HG3 0.28 0.13 0.03 -0.04 2.34 2.73 3d1oA1 LYS 82 H -0.03 0.18 0.17 -0.55 8.42 8.18 3d1oA1 LYS 82 HA -0.08 0.11 0.32 -0.75 4.32 3.91 3d1oA1 LYS 82 HB2 -0.08 -0.03 0.10 -0.04 1.87 1.82 3d1oA1 LYS 82 HB3 -0.12 0.03 0.05 -0.04 1.79 1.70 3d1oA1 LYS 82 HG2 -0.04 0.00 0.12 -0.04 1.46 1.50 3d1oA1 LYS 82 HG3 -0.05 0.01 0.05 -0.04 1.46 1.43 3d1oA1 LYS 82 HD2 -0.07 -0.01 0.04 -0.04 1.69 1.60 3d1oA1 LYS 82 HD3 -0.04 0.06 -0.02 -0.04 1.68 1.63 3d1oA1 LYS 82 HE2 -0.02 0.03 0.00 -0.04 2.99 2.96 3d1oA1 LYS 82 HE3 -0.02 0.02 0.02 -0.04 2.99 2.97 3d1oA1 LYS 83 H -0.17 0.06 -0.22 -0.55 8.42 7.53 3d1oA1 LYS 83 HA -0.04 0.07 0.27 -0.75 4.32 3.87 3d1oA1 LYS 83 HB2 -0.31 0.05 0.07 -0.04 1.87 1.64 3d1oA1 LYS 83 HB3 -0.22 -0.04 0.08 -0.04 1.79 1.56 3d1oA1 LYS 83 HG2 -0.67 -0.10 -0.11 -0.04 1.46 0.54 3d1oA1 LYS 83 HG3 -1.66 0.07 -0.25 -0.04 1.46 -0.42 3d1oA1 LYS 83 HD2 -0.28 -0.01 -0.01 -0.04 1.69 1.34 3d1oA1 LYS 83 HD3 -0.32 0.00 -0.03 -0.04 1.68 1.29 3d1oA1 LYS 83 HE2 -0.96 0.01 -0.05 -0.04 2.99 1.95 3d1oA1 LYS 83 HE3 -0.53 0.02 -0.04 -0.04 2.99 2.40 3d1oA1 PHE 84 H -0.17 0.37 -0.56 -0.55 8.34 7.43 3d1oA1 PHE 84 HA -0.15 0.15 0.60 -0.75 4.62 4.47 3d1oA1 PHE 84 HB2 -0.49 0.07 -0.01 -0.04 3.15 2.68 3d1oA1 PHE 84 HB3 -0.64 0.01 0.00 -0.04 3.06 2.39 3d1oA1 PHE 84 HD2 -0.86 0.04 -0.03 -0.04 7.28 6.38 3d1oA1 PHE 84 HE2 -1.16 0.06 -0.01 -0.04 7.38 6.24 3d1oA1 PHE 84 HZ -1.07 -0.03 0.02 -0.04 7.32 6.19 3d1oA1 HIS 85 H 0.12 0.55 -0.16 -0.55 8.41 8.37 3d1oA1 HIS 85 HA -0.03 0.01 0.34 -0.75 4.63 4.20 3d1oA1 HIS 85 HB2 0.02 0.11 -0.07 -0.04 3.26 3.28 3d1oA1 HIS 85 HB3 -0.00 -0.07 0.18 -0.04 3.20 3.27 3d1oA1 HIS 85 HD2 -0.00 -0.05 0.01 -0.04 6.97 6.88 3d1oA1 HIS 85 HE1 -0.03 -0.06 -0.01 -0.04 7.75 7.61 3d1oA1 LEU 86 H -0.06 0.06 -0.20 -0.55 8.37 7.62 3d1oA1 LEU 86 HA -0.06 0.22 0.81 -0.75 4.35 4.57 3d1oA1 LEU 86 HB2 -0.21 -0.01 -0.16 -0.04 1.64 1.22 3d1oA1 LEU 86 HB3 -0.36 -0.05 0.02 -0.04 1.64 1.21 3d1oA1 LEU 86 HG -0.43 -0.02 -0.42 -0.04 1.64 0.72 3d1oA1 LEU 86 HD13 -1.25 -0.02 -0.08 -0.04 0.93 -0.46 3d1oA1 LEU 86 HD23 -0.90 0.03 -0.08 -0.04 0.89 -0.10 3d1oA1 ASP 87 H 0.24 0.16 0.09 -0.55 8.40 8.34 3d1oA1 ASP 87 HA 0.07 0.08 0.60 -0.75 4.63 4.63 3d1oA1 ASP 87 HB2 0.07 0.08 0.10 -0.04 2.71 2.92 3d1oA1 ASP 87 HB3 0.15 0.03 0.21 -0.04 2.70 3.05 3d1oA1 ALA 88 H 0.06 0.23 0.19 -0.55 8.40 8.33 3d1oA1 ALA 88 HA 0.10 0.15 0.43 -0.75 4.34 4.26 3d1oA1 ALA 88 HB3 0.03 0.01 0.08 -0.04 1.41 1.49 3d1oA1 ALA 89 H 0.08 -0.06 -0.32 -0.55 8.40 7.55 3d1oA1 ALA 89 HA 0.03 0.16 0.50 -0.75 4.34 4.28 3d1oA1 ALA 89 HB3 0.04 -0.02 0.01 -0.04 1.41 1.40 3d1oA1 TYR 90 H 0.19 0.15 -0.37 -0.55 8.29 7.71 3d1oA1 TYR 90 HA -0.06 -0.03 0.32 -0.75 4.56 4.05 3d1oA1 TYR 90 HB2 -0.10 -0.12 0.08 -0.04 3.06 2.88 3d1oA1 TYR 90 HB3 -0.11 0.15 0.07 -0.04 2.98 3.04 3d1oA1 TYR 90 HD2 -0.49 0.02 -0.10 -0.04 7.15 6.54 3d1oA1 TYR 90 HE2 -0.23 -0.02 -0.10 -0.04 6.85 6.45 3d1oA1 VAL 91 H -0.59 0.08 0.09 -0.55 8.24 7.27 3d1oA1 VAL 91 HA -0.20 0.28 0.88 -0.75 4.13 4.33 3d1oA1 VAL 91 HB -0.23 -0.10 0.17 -0.04 2.12 1.91 3d1oA1 VAL 91 HG13 -0.11 0.02 -0.10 -0.04 0.97 0.73 3d1oA1 VAL 91 HG23 -0.09 0.03 -0.06 -0.04 0.95 0.79 3d1oA1 PRO 92 HA -0.24 -0.09 0.41 -0.51 4.44 4.01 3d1oA1 PRO 92 HB2 0.03 0.11 -0.07 -0.04 2.28 2.31 3d1oA1 PRO 92 HB3 0.13 -0.01 0.09 -0.04 2.02 2.18 3d1oA1 PRO 92 HG2 0.17 0.08 -0.10 -0.04 2.03 2.14 3d1oA1 PRO 92 HG3 0.18 -0.04 -0.09 -0.04 2.03 2.04 3d1oA1 PRO 92 HD2 -0.05 0.11 0.09 -0.04 3.68 3.79 3d1oA1 PRO 92 HD3 -0.09 0.43 -0.01 -0.04 3.65 3.94 3d1oA1 SER 93 H -0.03 -0.00 0.19 -0.55 8.46 8.08 3d1oA1 SER 93 HA -0.04 0.08 0.57 -0.75 4.49 4.35 3d1oA1 SER 93 HB2 -0.01 0.04 0.17 -0.04 3.95 4.11 3d1oA1 SER 93 HB3 0.02 -0.03 0.18 -0.04 3.93 4.06 3d1oA1 ARG 94 H -0.01 0.12 0.15 -0.55 8.46 8.17 3d1oA1 ARG 94 HA 0.01 0.30 0.81 -0.75 4.34 4.70 3d1oA1 ARG 94 HB2 -0.00 -0.04 0.07 -0.04 1.90 1.89 3d1oA1 ARG 94 HB3 0.01 -0.04 0.15 -0.04 1.80 1.88 3d1oA1 ARG 94 HG2 0.01 0.09 -0.05 -0.04 1.67 1.68 3d1oA1 ARG 94 HG3 -0.01 0.07 -0.11 -0.04 1.67 1.58 3d1oA1 ARG 94 HD2 0.01 -0.00 -0.01 -0.04 3.22 3.17 3d1oA1 ARG 94 HD3 0.00 -0.06 -0.00 -0.04 3.22 3.12 3d1oA1 GLU 95 H 0.00 -0.02 -0.16 -0.55 8.60 7.88 3d1oA1 GLU 95 HA 0.00 -0.02 0.42 -0.75 4.29 3.94 3d1oA1 GLU 95 HB2 0.00 -0.02 0.10 -0.04 2.09 2.14 3d1oA1 GLU 95 HB3 0.01 -0.01 0.07 -0.04 1.99 2.02 3d1oA1 GLU 95 HG2 0.01 0.00 -0.06 -0.04 2.34 2.25 3d1oA1 GLU 95 HG3 0.01 0.07 -0.28 -0.04 2.34 2.10 3d1oA1 GLY 96 H -0.00 0.07 0.22 -0.55 8.43 8.16 3d1oA1 GLY 96 HA2 -0.02 0.00 0.34 -0.51 4.01 3.82 3d1oA1 GLY 96 HA3 -0.01 0.22 0.50 -0.51 4.01 4.21 3d1oA1 MET 97 H -0.00 0.63 -0.21 -0.55 8.47 8.34 3d1oA1 MET 97 HA -0.03 0.08 0.37 -0.75 4.52 4.18 3d1oA1 MET 97 HB2 0.01 -0.01 0.16 -0.04 2.15 2.26 3d1oA1 MET 97 HB3 0.01 0.30 0.09 -0.04 2.03 2.40 3d1oA1 MET 97 HG2 0.01 -0.03 -0.04 -0.04 2.63 2.53 3d1oA1 MET 97 HG3 0.01 -0.00 -0.13 -0.04 2.56 2.40 3d1oA1 MET 97 HE3 0.02 0.01 -0.04 -0.04 2.10 2.06 3d1oA1 ASP 98 H -0.01 0.05 -0.05 -0.55 8.40 7.85 3d1oA1 ASP 98 HA 0.05 0.13 0.40 -0.75 4.63 4.45 3d1oA1 ASP 98 HB2 0.01 -0.08 0.05 -0.04 2.71 2.65 3d1oA1 ASP 98 HB3 0.05 0.05 0.03 -0.04 2.70 2.79 3d1oA1 ALA 99 H -0.10 0.07 -0.48 -0.55 8.40 7.34 3d1oA1 ALA 99 HA -0.47 0.19 0.76 -0.75 4.34 4.07 3d1oA1 ALA 99 HB3 -0.11 -0.00 0.04 -0.04 1.41 1.29 3d1oA1 LEU 100 H -0.19 0.23 -0.29 -0.55 8.37 7.57 3d1oA1 LEU 100 HA -0.15 0.06 0.31 -0.75 4.35 3.82 3d1oA1 LEU 100 HB2 -0.08 0.07 0.10 -0.04 1.64 1.69 3d1oA1 LEU 100 HB3 -0.13 -0.02 0.15 -0.04 1.64 1.60 3d1oA1 LEU 100 HG -0.09 -0.09 -0.23 -0.04 1.64 1.19 3d1oA1 LEU 100 HD13 -0.00 0.01 -0.11 -0.04 0.93 0.78 3d1oA1 LEU 100 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.77 3d1oA1 HIS 101 H -0.30 0.11 -0.13 -0.55 8.41 7.54 3d1oA1 HIS 101 HA -1.41 -0.05 0.28 -0.75 4.63 2.70 3d1oA1 HIS 101 HB2 -0.23 0.33 -0.08 -0.04 3.26 3.24 3d1oA1 HIS 101 HB3 -0.25 -0.08 0.13 -0.04 3.20 2.96 3d1oA1 HIS 101 HD2 0.17 -0.07 -0.03 -0.04 6.97 7.00 3d1oA1 HIS 101 HE1 0.07 -0.12 0.03 -0.04 7.75 7.68 3d1oA1 ILE 102 H -0.64 0.05 0.10 -0.55 8.25 7.21 3d1oA1 ILE 102 HA -0.71 0.25 0.94 -0.75 4.18 3.91 3d1oA1 ILE 102 HB 0.20 0.04 0.19 -0.04 1.89 2.27 3d1oA1 ILE 102 HG12 -0.09 -0.08 -0.07 -0.04 1.49 1.21 3d1oA1 ILE 102 HG13 0.01 -0.04 -0.32 -0.04 1.21 0.82 3d1oA1 ILE 102 HG23 0.02 0.03 -0.18 -0.04 0.93 0.76 3d1oA1 ILE 102 HD13 0.05 -0.02 -0.04 -0.04 0.88 0.83 3d1oA1 SER 103 H 0.20 0.64 0.48 -0.55 8.46 9.24 3d1oA1 SER 103 HA 0.16 0.17 0.89 -0.75 4.49 4.95 3d1oA1 SER 103 HB2 0.28 0.08 0.17 -0.04 3.95 4.44 3d1oA1 SER 103 HB3 0.71 -0.05 -0.04 -0.04 3.93 4.51 3d1oA1 GLY 104 H -0.01 0.58 0.44 -0.55 8.43 8.89 3d1oA1 GLY 104 HA2 -0.12 0.39 0.86 -0.51 4.01 4.62 3d1oA1 GLY 104 HA3 0.05 -0.06 0.31 -0.51 4.01 3.80 3d1oA1 SER 105 H 0.15 0.25 0.32 -0.55 8.46 8.64 3d1oA1 SER 105 HA 0.25 0.26 0.19 -0.75 4.49 4.43 3d1oA1 SER 105 HB2 0.45 -0.04 -0.01 -0.04 3.95 4.32 3d1oA1 SER 105 HB3 0.72 0.09 -0.24 -0.04 3.93 4.46 3d1oA1 SER 106 H 0.23 0.52 0.05 -0.55 8.46 8.71 3d1oA1 SER 106 HA 0.13 -0.25 0.09 -0.75 4.49 3.71 3d1oA1 SER 106 HB2 0.07 0.13 0.24 -0.04 3.95 4.34 3d1oA1 SER 106 HB3 0.11 0.10 -0.05 -0.04 3.93 4.05 3d1oA1 ALA 107 H -0.01 0.45 0.24 -0.55 8.40 8.54 3d1oA1 ALA 107 HA -0.70 0.07 0.45 -0.75 4.34 3.41 3d1oA1 ALA 107 HB3 -0.20 -0.00 0.11 -0.04 1.41 1.29 3d1oA1 PHE 108 H -0.89 0.21 0.13 -0.55 8.34 7.25 3d1oA1 PHE 108 HA 0.04 0.08 0.74 -0.75 4.62 4.72 3d1oA1 PHE 108 HB2 0.01 0.04 -0.08 -0.04 3.15 3.08 3d1oA1 PHE 108 HB3 0.01 0.11 -0.23 -0.04 3.06 2.91 3d1oA1 PHE 108 HD2 0.05 0.12 -0.32 -0.04 7.28 7.08 3d1oA1 PHE 108 HE2 -0.13 0.01 -0.16 -0.04 7.38 7.06 3d1oA1 PHE 108 HZ -0.12 -0.02 -0.14 -0.04 7.32 6.99 3d1oA1 THR 109 H 0.20 0.09 0.10 -0.55 8.28 8.12 3d1oA1 THR 109 HA 0.29 0.25 0.77 -0.75 4.39 4.94 3d1oA1 THR 109 HB 0.09 0.13 0.18 -0.04 4.32 4.68 3d1oA1 THR 109 HG23 0.08 0.02 0.02 -0.04 1.22 1.29 3d1oA1 PRO 110 HA -0.10 0.10 0.37 -0.51 4.44 4.30 3d1oA1 PRO 110 HB2 -0.08 0.03 0.05 -0.04 2.28 2.23 3d1oA1 PRO 110 HB3 -0.18 0.07 0.04 -0.04 2.02 1.91 3d1oA1 PRO 110 HG2 -0.12 0.00 0.06 -0.04 2.03 1.93 3d1oA1 PRO 110 HG3 -0.57 -0.01 0.00 -0.04 2.03 1.41 3d1oA1 PRO 110 HD2 0.05 0.12 0.26 -0.04 3.68 4.07 3d1oA1 PRO 110 HD3 0.24 0.22 0.26 -0.04 3.65 4.34 3d1oA1 ALA 111 H -0.01 0.14 -0.17 -0.55 8.40 7.82 3d1oA1 ALA 111 HA -0.06 0.10 0.37 -0.75 4.34 4.00 3d1oA1 ALA 111 HB3 -0.02 0.02 0.03 -0.04 1.41 1.40 3d1oA1 GLN 112 H 0.01 -0.01 -0.29 -0.55 8.47 7.64 3d1oA1 GLN 112 HA -0.07 0.33 0.46 -0.75 4.36 4.33 3d1oA1 GLN 112 HB2 0.11 -0.14 0.08 -0.04 2.15 2.17 3d1oA1 GLN 112 HB3 0.03 0.02 -0.10 -0.04 2.02 1.93 3d1oA1 GLN 112 HG2 0.00 0.13 -0.59 -0.04 2.40 1.90 3d1oA1 GLN 112 HG3 0.02 -0.00 -0.10 -0.04 2.39 2.26 3d1oA1 GLN 112 HE21 0.05 -0.28 -0.08 -0.04 6.97 6.62 3d1oA1 GLN 112 HE22 0.03 0.59 -0.18 -0.04 7.69 8.09 3d1oA1 LEU 113 H -0.12 0.44 -0.29 -0.55 8.37 7.85 3d1oA1 LEU 113 HA -0.55 0.03 0.37 -0.75 4.35 3.45 3d1oA1 LEU 113 HB2 -0.77 -0.04 -0.05 -0.04 1.64 0.74 3d1oA1 LEU 113 HB3 -0.28 0.14 0.04 -0.04 1.64 1.50 3d1oA1 LEU 113 HG -0.32 0.05 -0.17 -0.04 1.64 1.15 3d1oA1 LEU 113 HD13 -1.02 -0.01 -0.06 -0.04 0.93 -0.21 3d1oA1 LEU 113 HD23 -0.17 0.01 -0.19 -0.04 0.89 0.50 3d1oA1 LYS 114 H -0.16 0.43 -0.17 -0.55 8.42 7.97 3d1oA1 LYS 114 HA -0.15 0.09 0.46 -0.75 4.32 3.96 3d1oA1 LYS 114 HB2 -0.10 0.11 0.15 -0.04 1.87 1.99 3d1oA1 LYS 114 HB3 -0.10 -0.03 0.03 -0.04 1.79 1.65 3d1oA1 LYS 114 HG2 -0.11 0.03 0.04 -0.04 1.46 1.39 3d1oA1 LYS 114 HG3 -0.11 0.12 0.03 -0.04 1.46 1.46 3d1oA1 LYS 114 HD2 -0.07 -0.07 -0.03 -0.04 1.69 1.48 3d1oA1 LYS 114 HD3 -0.07 0.01 0.00 -0.04 1.68 1.58 3d1oA1 LYS 114 HE2 -0.07 -0.05 -0.05 -0.04 2.99 2.78 3d1oA1 LYS 114 HE3 -0.08 0.20 -0.13 -0.04 2.99 2.93 3d1oA1 ASN 115 H -0.15 0.42 -0.21 -0.55 8.53 8.04 3d1oA1 ASN 115 HA -0.14 0.00 0.51 -0.75 4.76 4.38 3d1oA1 ASN 115 HB2 -0.16 0.24 0.23 -0.04 2.88 3.15 3d1oA1 ASN 115 HB3 -0.16 -0.10 0.03 -0.04 2.79 2.51 3d1oA1 ASN 115 HD21 -0.06 -0.14 -0.00 -0.04 7.03 6.78 3d1oA1 ASN 115 HD22 -0.08 0.65 0.20 -0.04 7.74 8.47 3d1oA1 VAL 116 H -0.27 0.46 -0.18 -0.55 8.24 7.70 3d1oA1 VAL 116 HA -0.44 -0.01 0.39 -0.75 4.13 3.31 3d1oA1 VAL 116 HB -0.38 0.16 0.20 -0.04 2.12 2.06 3d1oA1 VAL 116 HG13 -0.39 -0.01 -0.23 -0.04 0.97 0.29 3d1oA1 VAL 116 HG23 -0.42 0.03 0.00 -0.04 0.95 0.52 3d1oA1 ALA 117 H -0.23 0.70 -0.02 -0.55 8.40 8.31 3d1oA1 ALA 117 HA -0.18 -0.02 0.30 -0.75 4.34 3.68 3d1oA1 ALA 117 HB3 -0.14 0.01 0.07 -0.04 1.41 1.31 3d1oA1 ALA 118 H -0.15 0.49 -0.28 -0.55 8.40 7.92 3d1oA1 ALA 118 HA -0.11 0.04 0.44 -0.75 4.34 3.96 3d1oA1 ALA 118 HB3 -0.10 0.01 0.09 -0.04 1.41 1.36 3d1oA1 LYS 119 H -0.17 0.51 -0.15 -0.55 8.42 8.06 3d1oA1 LYS 119 HA -0.10 -0.00 0.42 -0.75 4.32 3.88 3d1oA1 LYS 119 HB2 -0.18 0.16 0.19 -0.04 1.87 2.00 3d1oA1 LYS 119 HB3 -0.04 -0.06 -0.06 -0.04 1.79 1.58 3d1oA1 LYS 119 HG2 -0.07 -0.07 0.02 -0.04 1.46 1.30 3d1oA1 LYS 119 HG3 -0.14 0.06 0.05 -0.04 1.46 1.39 3d1oA1 LYS 119 HD2 -0.16 -0.08 -0.05 -0.04 1.69 1.36 3d1oA1 LYS 119 HD3 -0.39 0.03 -0.08 -0.04 1.68 1.20 3d1oA1 LYS 119 HE2 -0.12 -0.02 -0.08 -0.04 2.99 2.74 3d1oA1 LYS 119 HE3 0.10 0.02 -0.06 -0.04 2.99 3.01 3d1oA1 LEU 120 H -0.21 0.60 -0.17 -0.55 8.37 8.05 3d1oA1 LEU 120 HA -0.54 0.00 0.39 -0.75 4.35 3.45 3d1oA1 LEU 120 HB2 -0.33 0.10 0.03 -0.04 1.64 1.41 3d1oA1 LEU 120 HB3 -0.85 -0.04 -0.08 -0.04 1.64 0.63 3d1oA1 LEU 120 HG -0.13 0.21 -0.05 -0.04 1.64 1.63 3d1oA1 LEU 120 HD13 -0.07 -0.03 -0.20 -0.04 0.93 0.59 3d1oA1 LEU 120 HD23 -0.54 -0.02 -0.14 -0.04 0.89 0.14 3d1oA1 ARG 121 H -0.19 0.54 -0.20 -0.55 8.46 8.06 3d1oA1 ARG 121 HA -0.15 0.08 0.41 -0.75 4.34 3.93 3d1oA1 ARG 121 HB2 -0.11 0.05 0.15 -0.04 1.90 1.94 3d1oA1 ARG 121 HB3 -0.11 0.08 0.15 -0.04 1.80 1.88 3d1oA1 ARG 121 HG2 -0.07 -0.08 0.03 -0.04 1.67 1.51 3d1oA1 ARG 121 HG3 -0.07 -0.04 -0.05 -0.04 1.67 1.46 3d1oA1 ARG 121 HD2 -0.05 -0.10 0.11 -0.04 3.22 3.14 3d1oA1 ARG 121 HD3 -0.08 0.23 0.27 -0.04 3.22 3.60 3d1oA1 GLU 122 H -0.15 0.32 -0.58 -0.55 8.60 7.65 3d1oA1 GLU 122 HA -0.07 0.05 0.52 -0.75 4.29 4.04 3d1oA1 GLU 122 HB2 -0.08 0.15 0.06 -0.04 2.09 2.18 3d1oA1 GLU 122 HB3 -0.05 -0.11 0.13 -0.04 1.99 1.92 3d1oA1 GLU 122 HG2 -0.06 -0.06 0.01 -0.04 2.34 2.18 3d1oA1 GLU 122 HG3 -0.08 0.30 0.11 -0.04 2.34 2.63 3d1oA1 LYS 123 H -0.22 0.60 -0.34 -0.55 8.42 7.90 3d1oA1 LYS 123 HA -0.02 0.10 0.81 -0.75 4.32 4.45 3d1oA1 LYS 123 HB2 -0.55 0.12 0.06 -0.04 1.87 1.46 3d1oA1 LYS 123 HB3 0.05 -0.08 0.11 -0.04 1.79 1.83 3d1oA1 LYS 123 HG2 0.00 -0.03 -0.06 -0.04 1.46 1.32 3d1oA1 LYS 123 HG3 -0.14 0.10 -0.10 -0.04 1.46 1.28 3d1oA1 LYS 123 HD2 -0.37 0.01 -0.05 -0.04 1.69 1.23 3d1oA1 LYS 123 HD3 0.17 -0.07 -0.02 -0.04 1.68 1.72 3d1oA1 LYS 123 HE2 0.01 0.06 -0.10 -0.04 2.99 2.93 3d1oA1 LYS 123 HE3 0.13 -0.10 -0.07 -0.04 2.99 2.90 3d1oA1 THR 124 H -0.12 0.40 -0.07 -0.55 8.28 7.94 3d1oA1 THR 124 HA -0.03 0.07 0.65 -0.75 4.39 4.32 3d1oA1 THR 124 HB 0.08 0.09 -0.28 -0.04 4.32 4.16 3d1oA1 THR 124 HG23 -0.05 0.07 -0.22 -0.04 1.22 0.97 3d1oA1 ALA 125 H -0.01 0.11 0.16 -0.55 8.40 8.11 3d1oA1 ALA 125 HA -0.02 0.24 0.85 -0.75 4.34 4.65 3d1oA1 ALA 125 HB3 -0.01 -0.02 0.06 -0.04 1.41 1.41 3d1oA1 GLY 126 H 0.02 0.03 0.01 -0.55 8.43 7.94 3d1oA1 GLY 126 HA2 0.02 0.06 0.62 -0.51 4.01 4.20 3d1oA1 GLY 126 HA3 0.05 0.32 0.25 -0.51 4.01 4.12 3d1oA1 PRO 127 HA -0.03 0.12 0.59 -0.51 4.44 4.61 3d1oA1 PRO 127 HB2 -0.23 -0.01 -0.05 -0.04 2.28 1.95 3d1oA1 PRO 127 HB3 -0.05 0.01 0.08 -0.04 2.02 2.01 3d1oA1 PRO 127 HG2 0.26 0.00 0.08 -0.04 2.03 2.34 3d1oA1 PRO 127 HG3 0.10 0.03 0.06 -0.04 2.03 2.18 3d1oA1 PRO 127 HD2 0.08 0.05 -0.04 -0.04 3.68 3.73 3d1oA1 PRO 127 HD3 0.04 0.10 0.11 -0.04 3.65 3.85 3d1oA1 ILE 128 H -0.05 0.20 0.20 -0.55 8.25 8.06 3d1oA1 ILE 128 HA 0.26 0.24 0.94 -0.75 4.18 4.86 3d1oA1 ILE 128 HB -0.02 0.04 0.16 -0.04 1.89 2.03 3d1oA1 ILE 128 HG12 0.01 0.02 -0.20 -0.04 1.49 1.28 3d1oA1 ILE 128 HG13 -0.02 0.09 -0.13 -0.04 1.21 1.11 3d1oA1 ILE 128 HG23 0.05 -0.02 -0.23 -0.04 0.93 0.69 3d1oA1 ILE 128 HD13 -0.16 0.00 -0.16 -0.04 0.88 0.52 3d1oA1 TYR 129 H 0.46 0.75 0.31 -0.55 8.29 9.25 3d1oA1 TYR 129 HA 0.15 0.14 0.78 -0.75 4.56 4.87 3d1oA1 TYR 129 HB2 0.16 0.05 0.08 -0.04 3.06 3.30 3d1oA1 TYR 129 HB3 0.17 -0.04 -0.31 -0.04 2.98 2.76 3d1oA1 TYR 129 HD2 0.19 0.07 -0.27 -0.04 7.15 7.10 3d1oA1 TYR 129 HE2 0.11 0.01 -0.10 -0.04 6.85 6.83 3d1oA1 ASP 130 H 0.23 0.87 0.26 -0.55 8.40 9.22 3d1oA1 ASP 130 HA 0.31 0.24 0.82 -0.75 4.63 5.25 3d1oA1 ASP 130 HB2 0.22 0.05 0.03 -0.04 2.71 2.96 3d1oA1 ASP 130 HB3 0.35 -0.01 0.19 -0.04 2.70 3.20 3d1oA1 VAL 131 H 0.10 0.84 0.09 -0.55 8.24 8.72 3d1oA1 VAL 131 HA -0.10 0.23 0.94 -0.75 4.13 4.46 3d1oA1 VAL 131 HB -0.32 -0.09 0.04 -0.04 2.12 1.71 3d1oA1 VAL 131 HG13 -0.12 -0.02 -0.18 -0.04 0.97 0.62 3d1oA1 VAL 131 HG23 -0.23 0.03 -0.22 -0.04 0.95 0.50 3d1oA1 ASP 132 H -0.27 0.47 0.17 -0.55 8.40 8.23 3d1oA1 ASP 132 HA -0.46 0.09 0.59 -0.75 4.63 4.10 3d1oA1 ASP 132 HB2 0.28 0.05 -0.03 -0.04 2.71 2.97 3d1oA1 ASP 132 HB3 -0.21 -0.04 0.11 -0.04 2.70 2.53 3d1oA1 LEU 133 H -0.43 0.57 0.38 -0.55 8.37 8.34 3d1oA1 LEU 133 HA -0.31 0.30 0.81 -0.75 4.35 4.39 3d1oA1 LEU 133 HB2 -0.22 -0.06 0.10 -0.04 1.64 1.42 3d1oA1 LEU 133 HB3 -0.27 -0.11 0.16 -0.04 1.64 1.38 3d1oA1 LEU 133 HG -0.23 0.22 -0.05 -0.04 1.64 1.53 3d1oA1 LEU 133 HD13 -0.08 -0.02 -0.23 -0.04 0.93 0.55 3d1oA1 LEU 133 HD23 -0.96 0.00 -0.12 -0.04 0.89 -0.22 3d1oA1 ARG 134 H -0.16 0.10 -0.25 -0.55 8.46 7.61 3d1oA1 ARG 134 HA -0.11 0.08 0.63 -0.75 4.34 4.19 3d1oA1 ARG 134 HB2 -0.26 0.09 0.05 -0.04 1.90 1.74 3d1oA1 ARG 134 HB3 -0.17 -0.03 -0.02 -0.04 1.80 1.53 3d1oA1 ARG 134 HG2 -0.19 -0.20 -0.11 -0.04 1.67 1.13 3d1oA1 ARG 134 HG3 -0.30 0.02 -0.02 -0.04 1.67 1.33 3d1oA1 ARG 134 HD2 -0.14 0.16 -0.29 -0.04 3.22 2.91 3d1oA1 ARG 134 HD3 -0.89 0.04 -0.11 -0.04 3.22 2.22 3d1oA1 GLN 135 H -0.05 0.63 0.25 -0.55 8.47 8.75 3d1oA1 GLN 135 HA -0.01 0.02 0.40 -0.75 4.36 4.01 3d1oA1 GLN 135 HB2 -0.06 -0.02 -0.99 -0.04 2.15 1.03 3d1oA1 GLN 135 HB3 -0.04 -0.10 -0.22 -0.04 2.02 1.62 3d1oA1 GLN 135 HG2 -0.02 -0.07 -0.25 -0.04 2.40 2.02 3d1oA1 GLN 135 HG3 -0.04 0.04 -0.09 -0.04 2.39 2.26 3d1oA1 GLN 135 HE21 -0.10 -0.17 -0.01 -0.04 6.97 6.64 3d1oA1 GLN 135 HE22 -0.06 0.09 -0.03 -0.04 7.69 7.65 3d1oA1 GLU 136 H 0.02 -0.02 -0.09 -0.55 8.60 7.96 3d1oA1 GLU 136 HA 0.07 -0.02 0.31 -0.75 4.29 3.89 3d1oA1 GLU 136 HB2 0.08 0.12 0.03 -0.04 2.09 2.28 3d1oA1 GLU 136 HB3 0.04 0.02 0.12 -0.04 1.99 2.13 3d1oA1 GLU 136 HG2 0.04 0.04 -0.20 -0.04 2.34 2.19 3d1oA1 GLU 136 HG3 0.05 0.01 -0.07 -0.04 2.34 2.29 3d1oA1 SER 137 H 0.14 0.08 0.16 -0.55 8.46 8.29 3d1oA1 SER 137 HA 0.12 0.11 0.56 -0.75 4.49 4.53 3d1oA1 SER 137 HB2 0.17 -0.06 0.17 -0.04 3.95 4.19 3d1oA1 SER 137 HB3 0.12 0.03 0.02 -0.04 3.93 4.07 3d1oA1 HIS 138 H -0.10 0.24 0.28 -0.55 8.41 8.29 3d1oA1 HIS 138 HA 0.22 0.14 0.85 -0.75 4.63 5.09 3d1oA1 HIS 138 HB2 -0.03 0.12 0.18 -0.04 3.26 3.49 3d1oA1 HIS 138 HB3 0.07 -0.05 -0.18 -0.04 3.20 3.00 3d1oA1 HIS 138 HD2 0.00 0.01 -0.12 -0.04 6.97 6.82 3d1oA1 HIS 138 HE1 0.06 0.12 -0.02 -0.04 7.75 7.87 3d1oA1 GLY 139 H -0.05 0.70 0.37 -0.55 8.43 8.90 3d1oA1 GLY 139 HA2 -0.11 -0.08 0.42 -0.51 4.01 3.73 3d1oA1 GLY 139 HA3 -0.09 0.09 0.48 -0.51 4.01 3.98 3d1oA1 TYR 140 H 0.03 0.55 0.25 -0.55 8.29 8.57 3d1oA1 TYR 140 HA -0.07 0.42 0.86 -0.75 4.56 5.01 3d1oA1 TYR 140 HB2 -0.05 -0.07 -0.01 -0.04 3.06 2.90 3d1oA1 TYR 140 HB3 -0.04 -0.08 -0.30 -0.04 2.98 2.52 3d1oA1 TYR 140 HD2 -0.00 0.11 -0.41 -0.04 7.15 6.80 3d1oA1 TYR 140 HE2 0.09 0.02 -0.07 -0.04 6.85 6.86 3d1oA1 LEU 141 H -0.13 0.72 0.16 -0.55 8.37 8.58 3d1oA1 LEU 141 HA -0.14 0.23 0.94 -0.75 4.35 4.63 3d1oA1 LEU 141 HB2 -0.31 0.04 0.09 -0.04 1.64 1.42 3d1oA1 LEU 141 HB3 -0.22 0.01 0.00 -0.04 1.64 1.40 3d1oA1 LEU 141 HG -0.37 0.04 -0.05 -0.04 1.64 1.23 3d1oA1 LEU 141 HD13 -0.42 0.01 -0.18 -0.04 0.93 0.30 3d1oA1 LEU 141 HD23 -1.11 0.00 -0.12 -0.04 0.89 -0.38 3d1oA1 ASP 142 H -0.05 0.71 0.26 -0.55 8.40 8.77 3d1oA1 ASP 142 HA -0.02 0.01 0.35 -0.75 4.63 4.22 3d1oA1 ASP 142 HB2 -0.03 0.18 -0.03 -0.04 2.71 2.79 3d1oA1 ASP 142 HB3 -0.02 0.05 0.23 -0.04 2.70 2.92 3d1oA1 GLY 143 H 0.03 0.08 -0.51 -0.55 8.43 7.48 3d1oA1 GLY 143 HA2 0.05 -0.03 0.17 -0.51 4.01 3.70 3d1oA1 GLY 143 HA3 0.02 0.14 0.36 -0.51 4.01 4.03 3d1oA1 ILE 144 H 0.02 0.52 -0.69 -0.55 8.25 7.55 3d1oA1 ILE 144 HA 0.05 0.16 0.62 -0.75 4.18 4.26 3d1oA1 ILE 144 HB -0.06 0.05 0.12 -0.04 1.89 1.96 3d1oA1 ILE 144 HG12 0.00 -0.00 -0.04 -0.04 1.49 1.41 3d1oA1 ILE 144 HG13 -0.00 0.12 -0.07 -0.04 1.21 1.22 3d1oA1 ILE 144 HG23 -0.04 -0.01 -0.22 -0.04 0.93 0.63 3d1oA1 ILE 144 HD13 -0.02 -0.02 -0.04 -0.04 0.88 0.75 3d1oA1 PRO 145 HA -0.62 0.31 0.72 -0.51 4.44 4.34 3d1oA1 PRO 145 HB2 -0.17 -0.08 0.02 -0.04 2.28 2.01 3d1oA1 PRO 145 HB3 -0.00 0.19 0.15 -0.04 2.02 2.31 3d1oA1 PRO 145 HG2 -0.02 -0.20 0.19 -0.04 2.03 1.97 3d1oA1 PRO 145 HG3 0.07 -0.03 -0.20 -0.04 2.03 1.82 3d1oA1 PRO 145 HD2 0.04 0.12 0.27 -0.04 3.68 4.08 3d1oA1 PRO 145 HD3 0.18 0.21 0.32 -0.04 3.65 4.32 3d1oA1 VAL 146 H -0.27 0.63 0.41 -0.55 8.24 8.46 3d1oA1 VAL 146 HA 0.00 0.27 1.05 -0.75 4.13 4.70 3d1oA1 VAL 146 HB 0.20 -0.01 -0.08 -0.04 2.12 2.19 3d1oA1 VAL 146 HG13 -0.12 0.03 -0.35 -0.04 0.97 0.48 3d1oA1 VAL 146 HG23 -0.42 -0.02 -0.25 -0.04 0.95 0.22 3d1oA1 SER 147 H 0.26 0.54 0.30 -0.55 8.46 9.01 3d1oA1 SER 147 HA 0.41 0.21 0.94 -0.75 4.49 5.30 3d1oA1 SER 147 HB2 0.17 0.05 -0.05 -0.04 3.95 4.08 3d1oA1 SER 147 HB3 0.12 -0.00 -0.18 -0.04 3.93 3.82 3d1oA1 TRP 148 H 0.35 0.71 0.23 -0.55 7.97 8.71 3d1oA1 TRP 148 HA -0.43 0.17 0.79 -0.75 4.62 4.40 3d1oA1 TRP 148 HB2 -0.68 0.03 0.03 -0.04 3.23 2.57 3d1oA1 TRP 148 HB3 -0.21 -0.08 0.21 -0.04 3.23 3.10 3d1oA1 TRP 148 HD1 -0.18 -0.04 -0.03 -0.04 7.22 6.92 3d1oA1 TRP 148 HE1 -0.15 0.09 -0.10 -0.04 10.20 10.01 3d1oA1 TRP 148 HE3 -1.77 0.00 -0.28 -0.04 7.59 5.50 3d1oA1 TRP 148 HZ2 -0.13 0.13 -0.23 -0.04 7.44 7.18 3d1oA1 TRP 148 HZ3 -0.71 -0.02 -0.19 -0.04 7.13 6.17 3d1oA1 TRP 148 HH2 -0.15 0.10 -0.22 -0.04 7.19 6.87 3d1oA1 TYR 149 H -0.45 0.78 0.45 -0.55 8.29 8.51 3d1oA1 TYR 149 HA -0.28 -0.00 0.70 -0.75 4.56 4.22 3d1oA1 TYR 149 HB2 -0.25 -0.01 0.06 -0.04 3.06 2.82 3d1oA1 TYR 149 HB3 -0.62 0.06 0.17 -0.04 2.98 2.56 3d1oA1 TYR 149 HD2 -0.44 -0.03 -0.14 -0.04 7.15 6.50 3d1oA1 TYR 149 HE2 0.06 0.04 -0.08 -0.04 6.85 6.83 3d1oA1 GLY 150 H -0.67 0.04 0.22 -0.55 8.43 7.48 3d1oA1 GLY 150 HA2 -0.36 0.28 0.67 -0.51 4.01 4.10 3d1oA1 GLY 150 HA3 -0.26 0.29 -0.01 -0.51 4.01 3.53 3d1oA1 GLU 151 H 0.07 0.27 0.02 -0.55 8.60 8.42 3d1oA1 GLU 151 HA -0.01 0.04 0.45 -0.75 4.29 4.02 3d1oA1 GLU 151 HB2 -0.00 0.08 0.16 -0.04 2.09 2.29 3d1oA1 GLU 151 HB3 0.02 0.07 0.17 -0.04 1.99 2.20 3d1oA1 GLU 151 HG2 -0.11 -0.02 -0.13 -0.04 2.34 2.03 3d1oA1 GLU 151 HG3 -0.06 -0.04 0.08 -0.04 2.34 2.27 3d1oA1 ARG 152 H -0.10 0.17 0.20 -0.55 8.46 8.17 3d1oA1 ARG 152 HA -0.23 0.00 0.31 -0.75 4.34 3.67 3d1oA1 ARG 152 HB2 -1.50 0.24 0.06 -0.04 1.90 0.66 3d1oA1 ARG 152 HB3 -1.87 -0.02 0.13 -0.04 1.80 -0.00 3d1oA1 ARG 152 HG2 -1.28 -0.02 0.00 -0.04 1.67 0.33 3d1oA1 ARG 152 HG3 -0.74 -0.01 -0.24 -0.04 1.67 0.64 3d1oA1 ARG 152 HD2 -2.47 0.05 -0.09 -0.04 3.22 0.66 3d1oA1 ARG 152 HD3 -3.68 -0.03 -0.05 -0.04 3.22 -0.58 3d1oA1 ASP 153 H -0.65 0.53 -0.24 -0.55 8.40 7.49 3d1oA1 ASP 153 HA -0.47 -0.04 0.37 -0.75 4.63 3.74 3d1oA1 ASP 153 HB2 0.25 -0.03 -0.11 -0.04 2.71 2.77 3d1oA1 ASP 153 HB3 0.09 0.16 0.26 -0.04 2.70 3.18 3d1oA1 TRP 154 H -0.10 0.49 -0.37 -0.55 7.97 7.44 3d1oA1 TRP 154 HA -0.15 0.07 0.83 -0.75 4.62 4.62 3d1oA1 TRP 154 HB2 -0.35 0.25 0.06 -0.04 3.23 3.15 3d1oA1 TRP 154 HB3 -0.32 -0.07 0.17 -0.04 3.23 2.97 3d1oA1 TRP 154 HD1 -0.12 0.03 -0.40 -0.04 7.22 6.69 3d1oA1 TRP 154 HE1 0.02 0.40 -0.01 -0.04 10.20 10.57 3d1oA1 TRP 154 HE3 -2.15 0.03 -0.10 -0.04 7.59 5.33 3d1oA1 TRP 154 HZ2 -0.29 -0.01 -0.08 -0.04 7.44 7.02 3d1oA1 TRP 154 HZ3 -0.66 -0.02 -0.07 -0.04 7.13 6.35 3d1oA1 TRP 154 HH2 -0.26 -0.02 -0.06 -0.04 7.19 6.80 3d1oA1 ALA 155 H -0.03 0.06 -0.20 -0.55 8.40 7.69 3d1oA1 ALA 155 HA 0.04 0.32 0.43 -0.75 4.34 4.38 3d1oA1 ALA 155 HB3 -0.05 -0.03 0.09 -0.04 1.41 1.38 3d1oA1 ASN 156 H 0.03 0.01 -0.35 -0.55 8.53 7.68 3d1oA1 ASN 156 HA 0.03 0.28 0.86 -0.75 4.76 5.18 3d1oA1 ASN 156 HB2 0.01 -0.06 -0.18 -0.04 2.88 2.61 3d1oA1 ASN 156 HB3 -0.00 -0.01 0.09 -0.04 2.79 2.82 3d1oA1 ASN 156 HD21 0.06 -0.05 0.06 -0.04 7.03 7.06 3d1oA1 ASN 156 HD22 0.05 0.55 0.07 -0.04 7.74 8.37 3d1oA1 LEU 157 H -0.02 0.41 -0.32 -0.55 8.37 7.89 3d1oA1 LEU 157 HA -0.24 -0.07 0.31 -0.75 4.35 3.59 3d1oA1 LEU 157 HB2 -0.35 -0.02 0.10 -0.04 1.64 1.32 3d1oA1 LEU 157 HB3 -0.08 0.07 0.07 -0.04 1.64 1.66 3d1oA1 LEU 157 HG -0.24 0.06 -0.32 -0.04 1.64 1.11 3d1oA1 LEU 157 HD13 -0.74 -0.03 -0.02 -0.04 0.93 0.09 3d1oA1 LEU 157 HD23 -0.48 0.01 -0.25 -0.04 0.89 0.13 3d1oA1 GLY 158 H -0.16 0.07 0.14 -0.55 8.43 7.93 3d1oA1 GLY 158 HA2 -0.08 -0.02 0.35 -0.51 4.01 3.76 3d1oA1 GLY 158 HA3 -0.06 0.14 0.38 -0.51 4.01 3.96 3d1oA1 LYS 159 H -0.04 0.48 -0.55 -0.55 8.42 7.76 3d1oA1 LYS 159 HA -0.01 0.04 0.53 -0.75 4.32 4.13 3d1oA1 LYS 159 HB2 -0.02 0.10 0.05 -0.04 1.87 1.96 3d1oA1 LYS 159 HB3 -0.01 -0.12 -0.05 -0.04 1.79 1.57 3d1oA1 LYS 159 HG2 0.00 -0.03 -0.05 -0.04 1.46 1.34 3d1oA1 LYS 159 HG3 0.00 0.12 -0.14 -0.04 1.46 1.40 3d1oA1 LYS 159 HD2 0.01 -0.04 -0.02 -0.04 1.69 1.60 3d1oA1 LYS 159 HD3 -0.01 -0.05 -0.27 -0.04 1.68 1.31 3d1oA1 LYS 159 HE2 0.02 -0.03 -0.00 -0.04 2.99 2.94 3d1oA1 LYS 159 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.93 3d1oA1 SER 160 H 0.01 0.09 0.19 -0.55 8.46 8.21 3d1oA1 SER 160 HA 0.01 0.16 0.53 -0.75 4.49 4.43 3d1oA1 SER 160 HB2 0.05 -0.00 0.19 -0.04 3.95 4.15 3d1oA1 SER 160 HB3 0.04 0.15 0.18 -0.04 3.93 4.26 3d1oA1 GLN 161 H 0.02 0.18 0.17 -0.55 8.47 8.29 3d1oA1 GLN 161 HA -0.01 0.16 0.47 -0.75 4.36 4.22 3d1oA1 GLN 161 HB2 -0.02 0.03 0.14 -0.04 2.15 2.25 3d1oA1 GLN 161 HB3 0.01 0.01 0.10 -0.04 2.02 2.09 3d1oA1 GLN 161 HG2 -0.03 0.03 -0.16 -0.04 2.40 2.21 3d1oA1 GLN 161 HG3 -0.04 -0.01 0.06 -0.04 2.39 2.36 3d1oA1 GLN 161 HE21 -0.28 0.56 -0.01 -0.04 6.97 7.20 3d1oA1 GLN 161 HE22 -0.13 -0.05 -0.05 -0.04 7.69 7.42 3d1oA1 HIS 162 H 0.12 0.08 -0.13 -0.55 8.41 7.94 3d1oA1 HIS 162 HA -0.02 0.11 0.40 -0.75 4.63 4.37 3d1oA1 HIS 162 HB2 -0.00 0.05 0.10 -0.04 3.26 3.37 3d1oA1 HIS 162 HB3 -0.00 -0.07 0.08 -0.04 3.20 3.16 3d1oA1 HIS 162 HD2 0.00 -0.01 -0.07 -0.04 6.97 6.85 3d1oA1 HIS 162 HE1 0.00 0.04 -0.01 -0.04 7.75 7.73 3d1oA1 GLU 163 H 0.03 0.03 -0.29 -0.55 8.60 7.83 3d1oA1 GLU 163 HA -0.18 0.09 0.41 -0.75 4.29 3.86 3d1oA1 GLU 163 HB2 -0.00 -0.01 0.12 -0.04 2.09 2.15 3d1oA1 GLU 163 HB3 -0.02 0.07 0.01 -0.04 1.99 2.00 3d1oA1 GLU 163 HG2 -0.00 0.07 0.03 -0.04 2.34 2.39 3d1oA1 GLU 163 HG3 0.05 -0.08 0.02 -0.04 2.34 2.30 3d1oA1 ALA 164 H -0.03 0.58 -0.17 -0.55 8.40 8.23 3d1oA1 ALA 164 HA -0.02 0.03 0.48 -0.75 4.34 4.08 3d1oA1 ALA 164 HB3 -0.01 0.06 0.08 -0.04 1.41 1.50 3d1oA1 LEU 165 H -0.06 0.63 -0.10 -0.55 8.37 8.30 3d1oA1 LEU 165 HA -0.05 0.02 0.45 -0.75 4.35 4.01 3d1oA1 LEU 165 HB2 -0.05 0.12 0.14 -0.04 1.64 1.81 3d1oA1 LEU 165 HB3 -0.05 -0.04 0.02 -0.04 1.64 1.53 3d1oA1 LEU 165 HG -0.02 -0.01 -0.01 -0.04 1.64 1.57 3d1oA1 LEU 165 HD13 0.00 -0.02 0.02 -0.04 0.93 0.89 3d1oA1 LEU 165 HD23 -0.02 0.05 -0.04 -0.04 0.89 0.83 3d1oA1 ALA 166 H -0.19 0.41 -0.25 -0.55 8.40 7.83 3d1oA1 ALA 166 HA -0.33 0.03 0.50 -0.75 4.34 3.77 3d1oA1 ALA 166 HB3 -0.32 0.03 0.10 -0.04 1.41 1.18 3d1oA1 ASP 167 H -0.13 0.52 -0.16 -0.55 8.40 8.08 3d1oA1 ASP 167 HA -0.05 0.02 0.46 -0.75 4.63 4.31 3d1oA1 ASP 167 HB2 -0.02 0.04 0.15 -0.04 2.71 2.83 3d1oA1 ASP 167 HB3 -0.03 0.17 0.22 -0.04 2.70 3.02 3d1oA1 GLU 168 H -0.06 0.49 -0.16 -0.55 8.60 8.32 3d1oA1 GLU 168 HA 0.03 -0.02 0.40 -0.75 4.29 3.94 3d1oA1 GLU 168 HB2 0.00 -0.01 0.18 -0.04 2.09 2.21 3d1oA1 GLU 168 HB3 -0.05 0.13 0.22 -0.04 1.99 2.26 3d1oA1 GLU 168 HG2 -0.05 -0.02 -0.14 -0.04 2.34 2.09 3d1oA1 GLU 168 HG3 -0.01 -0.01 0.08 -0.04 2.34 2.36 3d1oA1 ARG 169 H -0.12 0.54 -0.13 -0.55 8.46 8.20 3d1oA1 ARG 169 HA -0.02 -0.02 0.38 -0.75 4.34 3.93 3d1oA1 ARG 169 HB2 -0.22 0.11 0.19 -0.04 1.90 1.94 3d1oA1 ARG 169 HB3 -0.04 -0.03 -0.01 -0.04 1.80 1.68 3d1oA1 ARG 169 HG2 -0.05 -0.10 0.06 -0.04 1.67 1.54 3d1oA1 ARG 169 HG3 -0.10 0.22 0.09 -0.04 1.67 1.84 3d1oA1 ARG 169 HD2 -0.04 -0.02 0.01 -0.04 3.22 3.12 3d1oA1 ARG 169 HD3 -0.05 -0.03 -0.01 -0.04 3.22 3.10 3d1oA1 HIS 170 H -0.15 0.60 -0.11 -0.55 8.41 8.20 3d1oA1 HIS 170 HA 0.04 0.02 0.42 -0.75 4.63 4.37 3d1oA1 HIS 170 HB2 -0.04 0.09 0.16 -0.04 3.26 3.43 3d1oA1 HIS 170 HB3 -0.02 -0.03 0.00 -0.04 3.20 3.11 3d1oA1 HIS 170 HD2 -0.00 -0.05 -0.05 -0.04 6.97 6.82 3d1oA1 HIS 170 HE1 -0.03 -0.04 -0.03 -0.04 7.75 7.60 3d1oA1 ARG 171 H 0.04 0.60 -0.14 -0.55 8.46 8.41 3d1oA1 ARG 171 HA -0.04 0.04 0.34 -0.75 4.34 3.93 3d1oA1 ARG 171 HB2 -0.12 0.30 0.15 -0.04 1.90 2.19 3d1oA1 ARG 171 HB3 0.06 -0.02 -0.01 -0.04 1.80 1.80 3d1oA1 ARG 171 HG2 -0.51 -0.03 -0.10 -0.04 1.67 1.00 3d1oA1 ARG 171 HG3 -0.59 0.01 -0.02 -0.04 1.67 1.03 3d1oA1 ARG 171 HD2 -0.43 -0.04 -0.08 -0.04 3.22 2.63 3d1oA1 ARG 171 HD3 -2.11 -0.06 -0.09 -0.04 3.22 0.93 3d1oA1 LEU 172 H 0.10 0.59 -0.22 -0.55 8.37 8.29 3d1oA1 LEU 172 HA 0.03 0.01 0.38 -0.75 4.35 4.02 3d1oA1 LEU 172 HB2 0.04 0.10 0.11 -0.04 1.64 1.84 3d1oA1 LEU 172 HB3 -0.01 -0.10 -0.11 -0.04 1.64 1.38 3d1oA1 LEU 172 HG 0.12 0.11 -0.05 -0.04 1.64 1.78 3d1oA1 LEU 172 HD13 -0.02 0.04 -0.09 -0.04 0.93 0.81 3d1oA1 LEU 172 HD23 -0.13 -0.03 -0.21 -0.04 0.89 0.48 3d1oA1 HIS 173 H 0.14 0.58 -0.13 -0.55 8.41 8.45 3d1oA1 HIS 173 HA -0.03 -0.02 0.35 -0.75 4.63 4.17 3d1oA1 HIS 173 HB2 0.01 -0.03 0.12 -0.04 3.26 3.32 3d1oA1 HIS 173 HB3 0.03 0.10 0.14 -0.04 3.20 3.43 3d1oA1 HIS 173 HD2 -0.00 -0.00 -0.08 -0.04 6.97 6.84 3d1oA1 HIS 173 HE1 -0.02 -0.01 0.00 -0.04 7.75 7.68 3d1oA1 ALA 174 H 0.01 0.49 -0.30 -0.55 8.40 8.06 3d1oA1 ALA 174 HA -0.22 0.05 0.36 -0.75 4.34 3.77 3d1oA1 ALA 174 HB3 -0.04 -0.01 0.06 -0.04 1.41 1.38 3d1oA1 ALA 175 H -0.05 0.35 -0.60 -0.55 8.40 7.55 3d1oA1 ALA 175 HA -0.00 0.07 0.45 -0.75 4.34 4.10 3d1oA1 ALA 175 HB3 -0.12 0.00 0.02 -0.04 1.41 1.26 3d1oA1 LEU 176 H -0.20 0.35 -0.26 -0.55 8.37 7.72 3d1oA1 LEU 176 HA -0.23 -0.12 0.25 -0.75 4.35 3.50 3d1oA1 LEU 176 HB2 -0.20 -0.05 0.06 -0.04 1.64 1.41 3d1oA1 LEU 176 HB3 -0.33 0.13 0.09 -0.04 1.64 1.50 3d1oA1 LEU 176 HG -1.23 0.06 -0.24 -0.04 1.64 0.18 3d1oA1 LEU 176 HD13 -0.30 -0.03 -0.22 -0.04 0.93 0.35 3d1oA1 LEU 176 HD23 -0.11 -0.01 -0.02 -0.04 0.89 0.70 3d1oA1 HIS 177 H -0.20 0.44 0.23 -0.55 8.41 8.34 3d1oA1 HIS 177 HA -0.02 0.09 0.37 -0.75 4.63 4.31 3d1oA1 HIS 177 HB2 -0.03 0.24 0.12 -0.04 3.26 3.55 3d1oA1 HIS 177 HB3 -0.02 -0.08 0.20 -0.04 3.20 3.26 3d1oA1 HIS 177 HD2 -0.01 0.01 -0.09 -0.04 6.97 6.84 3d1oA1 HIS 177 HE1 -0.01 0.02 0.05 -0.04 7.75 7.77 3d1oA1 LYS 178 H -0.02 0.48 -0.31 -0.55 8.42 8.01 3d1oA1 LYS 178 HA 0.04 0.13 0.96 -0.75 4.32 4.69 3d1oA1 LYS 178 HB2 0.00 0.09 0.01 -0.04 1.87 1.93 3d1oA1 LYS 178 HB3 0.04 -0.07 0.07 -0.04 1.79 1.79 3d1oA1 LYS 178 HG2 -0.02 0.23 -0.37 -0.04 1.46 1.26 3d1oA1 LYS 178 HG3 -0.01 0.10 -0.00 -0.04 1.46 1.50 3d1oA1 LYS 178 HD2 0.02 -0.10 0.03 -0.04 1.69 1.60 3d1oA1 LYS 178 HD3 0.04 0.13 -0.16 -0.04 1.68 1.64 3d1oA1 LYS 178 HE2 -0.00 -0.03 -0.02 -0.04 2.99 2.90 3d1oA1 LYS 178 HE3 0.02 -0.09 -0.02 -0.04 2.99 2.86 3d1oA1 THR 179 H 0.05 0.13 0.18 -0.55 8.28 8.09 3d1oA1 THR 179 HA 0.05 0.20 0.84 -0.75 4.39 4.72 3d1oA1 THR 179 HB 0.06 -0.02 0.14 -0.04 4.32 4.46 3d1oA1 THR 179 HG23 0.07 -0.02 -0.17 -0.04 1.22 1.07 3d1oA1 VAL 180 H 0.07 0.70 0.46 -0.55 8.24 8.92 3d1oA1 VAL 180 HA 0.22 0.22 0.99 -0.75 4.13 4.81 3d1oA1 VAL 180 HB 0.27 -0.04 0.02 -0.04 2.12 2.33 3d1oA1 VAL 180 HG13 0.04 0.04 -0.21 -0.04 0.97 0.80 3d1oA1 VAL 180 HG23 -0.05 0.01 -0.16 -0.04 0.95 0.71 3d1oA1 TYR 181 H 0.40 0.19 0.17 -0.55 8.29 8.50 3d1oA1 TYR 181 HA 0.10 0.30 1.06 -0.75 4.56 5.27 3d1oA1 TYR 181 HB2 0.11 -0.00 -0.01 -0.04 3.06 3.12 3d1oA1 TYR 181 HB3 0.18 -0.04 0.19 -0.04 2.98 3.27 3d1oA1 TYR 181 HD2 0.10 0.02 -0.06 -0.04 7.15 7.17 3d1oA1 TYR 181 HE2 0.07 0.04 -0.09 -0.04 6.85 6.82 3d1oA1 ILE 182 H -0.02 0.66 0.33 -0.55 8.25 8.68 3d1oA1 ILE 182 HA -0.04 0.33 1.01 -0.75 4.18 4.73 3d1oA1 ILE 182 HB -0.04 -0.01 0.09 -0.04 1.89 1.89 3d1oA1 ILE 182 HG12 -0.05 0.01 -0.15 -0.04 1.49 1.26 3d1oA1 ILE 182 HG13 -0.01 -0.06 -0.30 -0.04 1.21 0.80 3d1oA1 ILE 182 HG23 -0.04 -0.01 -0.25 -0.04 0.93 0.59 3d1oA1 ILE 182 HD13 -0.11 -0.01 -0.12 -0.04 0.88 0.60 3d1oA1 ALA 183 H -0.19 0.57 0.31 -0.55 8.40 8.54 3d1oA1 ALA 183 HA -0.14 0.11 0.88 -0.75 4.34 4.43 3d1oA1 ALA 183 HB3 -0.38 0.03 -0.20 -0.04 1.41 0.82 3d1oA1 PRO 184 HA -0.08 0.09 0.72 -0.51 4.44 4.66 3d1oA1 PRO 184 HB2 -0.03 0.09 0.05 -0.04 2.28 2.35 3d1oA1 PRO 184 HB3 -0.03 -0.01 0.09 -0.04 2.02 2.03 3d1oA1 PRO 184 HG2 -0.01 0.14 0.03 -0.04 2.03 2.15 3d1oA1 PRO 184 HG3 -0.01 0.01 0.08 -0.04 2.03 2.07 3d1oA1 PRO 184 HD2 -0.02 0.20 0.10 -0.04 3.68 3.91 3d1oA1 PRO 184 HD3 -0.04 0.09 0.14 -0.04 3.65 3.81 3d1oA1 LEU 185 H -0.10 0.13 0.12 -0.55 8.37 7.97 3d1oA1 LEU 185 HA -0.06 0.22 0.54 -0.75 4.35 4.29 3d1oA1 LEU 185 HB2 -0.13 -0.03 0.00 -0.04 1.64 1.43 3d1oA1 LEU 185 HB3 -0.11 -0.07 -0.22 -0.04 1.64 1.20 3d1oA1 LEU 185 HG -0.35 -0.04 -0.13 -0.04 1.64 1.09 3d1oA1 LEU 185 HD13 -0.89 -0.01 -0.09 -0.04 0.93 -0.10 3d1oA1 LEU 185 HD23 -0.23 0.04 -0.50 -0.04 0.89 0.17 3d1oA1 GLY 186 H -0.01 0.70 -0.05 -0.55 8.43 8.53 3d1oA1 GLY 186 HA2 -0.03 0.23 0.99 -0.51 4.01 4.69 3d1oA1 GLY 186 HA3 -0.02 -0.03 0.30 -0.51 4.01 3.76 3d1oA1 LYS 187 H -0.03 0.17 0.09 -0.55 8.42 8.10 3d1oA1 LYS 187 HA -0.21 -0.02 0.48 -0.75 4.32 3.81 3d1oA1 LYS 187 HB2 -0.12 0.01 0.12 -0.04 1.87 1.84 3d1oA1 LYS 187 HB3 -0.04 0.01 0.17 -0.04 1.79 1.90 3d1oA1 LYS 187 HG2 0.03 0.03 0.02 -0.04 1.46 1.50 3d1oA1 LYS 187 HG3 0.04 0.01 -0.00 -0.04 1.46 1.46 3d1oA1 LYS 187 HD2 0.17 -0.02 -0.18 -0.04 1.69 1.62 3d1oA1 LYS 187 HD3 0.13 -0.00 -0.03 -0.04 1.68 1.74 3d1oA1 LYS 187 HE2 0.14 0.03 -0.16 -0.04 2.99 2.96 3d1oA1 LYS 187 HE3 0.19 -0.01 -0.07 -0.04 2.99 3.07 3d1oA1 HIS 188 H -0.37 0.11 0.26 -0.55 8.41 7.87 3d1oA1 HIS 188 HA 0.04 -0.00 0.32 -0.75 4.63 4.23 3d1oA1 HIS 188 HB2 0.02 0.09 -0.25 -0.04 3.26 3.08 3d1oA1 HIS 188 HB3 0.03 0.04 0.12 -0.04 3.20 3.34 3d1oA1 HIS 188 HD2 0.04 0.00 0.05 -0.04 6.97 7.02 3d1oA1 HIS 188 HE1 0.02 0.02 0.01 -0.04 7.75 7.76 3d1oA1 LYS 189 H 0.04 0.30 -0.12 -0.55 8.42 8.09 3d1oA1 LYS 189 HA 0.01 -0.01 0.19 -0.75 4.32 3.75 3d1oA1 LYS 189 HB2 0.17 0.18 0.10 -0.04 1.87 2.27 3d1oA1 LYS 189 HB3 0.19 -0.08 0.14 -0.04 1.79 2.01 3d1oA1 LYS 189 HG2 0.15 -0.08 -0.42 -0.04 1.46 1.06 3d1oA1 LYS 189 HG3 0.17 -0.04 -0.07 -0.04 1.46 1.48 3d1oA1 LYS 189 HD2 0.06 0.07 0.02 -0.04 1.69 1.80 3d1oA1 LYS 189 HD3 0.11 -0.02 -0.03 -0.04 1.68 1.70 3d1oA1 LYS 189 HE2 0.19 -0.06 -0.01 -0.04 2.99 3.07 3d1oA1 LYS 189 HE3 0.02 0.03 -0.01 -0.04 2.99 2.99 3d1oA1 LEU 190 H 0.05 0.32 -0.44 -0.55 8.37 7.76 3d1oA1 LEU 190 HA 0.16 0.19 0.83 -0.75 4.35 4.78 3d1oA1 LEU 190 HB2 0.06 0.10 -0.00 -0.04 1.64 1.76 3d1oA1 LEU 190 HB3 0.06 0.04 0.03 -0.04 1.64 1.73 3d1oA1 LEU 190 HG 0.07 0.15 -0.25 -0.04 1.64 1.57 3d1oA1 LEU 190 HD13 0.01 -0.03 -0.03 -0.04 0.93 0.84 3d1oA1 LEU 190 HD23 -0.00 0.02 0.04 -0.04 0.89 0.90 3d1oA1 PRO 191 HA 0.03 0.19 0.34 -0.51 4.44 4.50 3d1oA1 PRO 191 HB2 0.25 -0.01 -0.02 -0.04 2.28 2.46 3d1oA1 PRO 191 HB3 0.23 0.06 -0.06 -0.04 2.02 2.21 3d1oA1 PRO 191 HG2 0.33 0.06 0.00 -0.04 2.03 2.38 3d1oA1 PRO 191 HG3 0.17 0.02 -0.05 -0.04 2.03 2.13 3d1oA1 PRO 191 HD2 0.17 0.10 0.14 -0.04 3.68 4.06 3d1oA1 PRO 191 HD3 0.34 0.15 0.14 -0.04 3.65 4.23 3d1oA1 GLU 192 H 0.04 0.54 0.10 -0.55 8.60 8.74 3d1oA1 GLU 192 HA 0.07 0.11 0.80 -0.75 4.29 4.52 3d1oA1 GLU 192 HB2 0.02 -0.02 -0.13 -0.04 2.09 1.91 3d1oA1 GLU 192 HB3 0.02 -0.00 0.02 -0.04 1.99 1.99 3d1oA1 GLU 192 HG2 0.02 0.01 -0.07 -0.04 2.34 2.26 3d1oA1 GLU 192 HG3 0.03 0.06 0.07 -0.04 2.34 2.45 3d1oA1 GLY 193 H 0.10 0.12 0.05 -0.55 8.43 8.16 3d1oA1 GLY 193 HA2 0.09 0.02 0.31 -0.51 4.01 3.93 3d1oA1 GLY 193 HA3 0.06 0.03 0.49 -0.51 4.01 4.08 3d1oA1 GLY 194 H 0.06 0.09 0.27 -0.55 8.43 8.29 3d1oA1 GLY 194 HA2 0.01 -0.04 0.45 -0.51 4.01 3.92 3d1oA1 GLY 194 HA3 0.02 0.22 0.93 -0.51 4.01 4.67 3d1oA1 GLU 195 H 0.04 0.64 0.41 -0.55 8.60 9.14 3d1oA1 GLU 195 HA 0.12 0.09 0.65 -0.75 4.29 4.39 3d1oA1 GLU 195 HB2 0.05 0.01 0.11 -0.04 2.09 2.22 3d1oA1 GLU 195 HB3 0.04 0.06 -0.27 -0.04 1.99 1.79 3d1oA1 GLU 195 HG2 0.01 0.00 -0.02 -0.04 2.34 2.29 3d1oA1 GLU 195 HG3 0.03 -0.02 -0.36 -0.04 2.34 1.96 3d1oA1 VAL 196 H 0.10 0.20 0.22 -0.55 8.24 8.20 3d1oA1 VAL 196 HA 0.17 0.38 1.14 -0.75 4.13 5.08 3d1oA1 VAL 196 HB 0.07 -0.03 0.11 -0.04 2.12 2.22 3d1oA1 VAL 196 HG13 0.09 0.00 -0.09 -0.04 0.97 0.92 3d1oA1 VAL 196 HG23 0.13 -0.01 -0.11 -0.04 0.95 0.92 3d1oA1 ARG 197 H 0.07 0.59 0.39 -0.55 8.46 8.96 3d1oA1 ARG 197 HA 0.03 0.11 0.56 -0.75 4.34 4.28 3d1oA1 ARG 197 HB2 0.01 0.01 0.04 -0.04 1.90 1.92 3d1oA1 ARG 197 HB3 0.02 0.10 -0.19 -0.04 1.80 1.69 3d1oA1 ARG 197 HG2 0.00 -0.01 -0.13 -0.04 1.67 1.49 3d1oA1 ARG 197 HG3 -0.02 -0.04 -0.31 -0.04 1.67 1.26 3d1oA1 ARG 197 HD2 -0.01 0.01 -0.15 -0.04 3.22 3.04 3d1oA1 ARG 197 HD3 -0.04 0.00 -0.14 -0.04 3.22 3.00 3d1oA1 ARG 198 H 0.02 0.19 0.10 -0.55 8.46 8.22 3d1oA1 ARG 198 HA 0.03 0.27 0.72 -0.75 4.34 4.60 3d1oA1 ARG 198 HB2 0.03 -0.05 0.04 -0.04 1.90 1.87 3d1oA1 ARG 198 HB3 0.03 -0.02 0.10 -0.04 1.80 1.87 3d1oA1 ARG 198 HG2 0.05 0.07 -0.28 -0.04 1.67 1.47 3d1oA1 ARG 198 HG3 0.04 -0.02 -0.34 -0.04 1.67 1.31 3d1oA1 ARG 198 HD2 0.03 -0.05 -0.05 -0.04 3.22 3.10 3d1oA1 ARG 198 HD3 0.02 -0.04 -0.04 -0.04 3.22 3.12 3d1oA1 VAL 199 H -0.01 0.69 0.17 -0.55 8.24 8.54 3d1oA1 VAL 199 HA -0.04 -0.04 0.36 -0.75 4.13 3.66 3d1oA1 VAL 199 HB -0.09 0.20 0.10 -0.04 2.12 2.28 3d1oA1 VAL 199 HG13 -0.12 -0.06 -0.20 -0.04 0.97 0.54 3d1oA1 VAL 199 HG23 -0.12 0.03 -0.02 -0.04 0.95 0.81 3d1oA1 GLN 200 H -0.02 0.05 0.25 -0.55 8.47 8.21 3d1oA1 GLN 200 HA 0.06 0.23 0.95 -0.75 4.36 4.85 3d1oA1 GLN 200 HB2 0.01 -0.03 0.09 -0.04 2.15 2.18 3d1oA1 GLN 200 HB3 0.05 0.01 0.13 -0.04 2.02 2.17 3d1oA1 GLN 200 HG2 0.03 0.13 -0.03 -0.04 2.40 2.48 3d1oA1 GLN 200 HG3 0.03 -0.02 0.02 -0.04 2.39 2.38 3d1oA1 GLN 200 HE21 0.08 -0.01 -0.12 -0.04 6.97 6.88 3d1oA1 GLN 200 HE22 0.05 0.16 -0.20 -0.04 7.69 7.66 3d1oA1 LYS 201 H -0.05 0.03 0.16 -0.55 8.42 8.00 3d1oA1 LYS 201 HA -0.05 0.22 0.80 -0.75 4.32 4.54 3d1oA1 LYS 201 HB2 -0.02 0.13 -0.14 -0.04 1.87 1.80 3d1oA1 LYS 201 HB3 -0.02 -0.15 0.06 -0.04 1.79 1.63 3d1oA1 LYS 201 HG2 -0.02 -0.08 -0.32 -0.04 1.46 0.99 3d1oA1 LYS 201 HG3 -0.03 0.07 0.04 -0.04 1.46 1.50 3d1oA1 LYS 201 HD2 -0.02 0.04 -0.06 -0.04 1.69 1.60 3d1oA1 LYS 201 HD3 -0.02 0.05 -0.04 -0.04 1.68 1.63 3d1oA1 LYS 201 HE2 -0.02 -0.02 -0.11 -0.04 2.99 2.80 3d1oA1 LYS 201 HE3 -0.02 -0.09 -0.15 -0.04 2.99 2.69 3d1oA1 VAL 202 H -0.05 0.28 0.16 -0.55 8.24 8.09 3d1oA1 VAL 202 HA -0.07 0.30 1.18 -0.75 4.13 4.79 3d1oA1 VAL 202 HB -0.03 -0.01 0.05 -0.04 2.12 2.09 3d1oA1 VAL 202 HG13 -0.04 -0.01 -0.26 -0.04 0.97 0.62 3d1oA1 VAL 202 HG23 -0.13 0.02 -0.18 -0.04 0.95 0.61 3d1oA1 GLN 203 H 0.01 0.60 0.33 -0.55 8.47 8.87 3d1oA1 GLN 203 HA -0.01 0.18 0.88 -0.75 4.36 4.66 3d1oA1 GLN 203 HB2 0.06 -0.05 -0.01 -0.04 2.15 2.10 3d1oA1 GLN 203 HB3 -0.03 0.04 0.01 -0.04 2.02 2.00 3d1oA1 GLN 203 HG2 -0.04 0.06 -0.06 -0.04 2.40 2.33 3d1oA1 GLN 203 HG3 -0.02 -0.08 -0.57 -0.04 2.39 1.68 3d1oA1 GLN 203 HE21 -0.10 0.04 -0.10 -0.04 6.97 6.77 3d1oA1 GLN 203 HE22 -0.07 0.02 -0.10 -0.04 7.69 7.50 3d1oA1 THR 204 H -0.02 0.13 0.17 -0.55 8.28 8.02 3d1oA1 THR 204 HA 0.01 0.25 0.79 -0.75 4.39 4.69 3d1oA1 THR 204 HB -0.09 0.01 0.20 -0.04 4.32 4.39 3d1oA1 THR 204 HG23 -0.04 0.05 0.03 -0.04 1.22 1.23 3d1oA1 GLU 205 H -0.01 0.26 0.17 -0.55 8.60 8.47 3d1oA1 GLU 205 HA 0.35 0.14 0.44 -0.75 4.29 4.47 3d1oA1 GLU 205 HB2 0.35 0.06 0.04 -0.04 2.09 2.50 3d1oA1 GLU 205 HB3 0.17 -0.00 0.02 -0.04 1.99 2.13 3d1oA1 GLU 205 HG2 0.45 0.01 -0.22 -0.04 2.34 2.54 3d1oA1 GLU 205 HG3 0.53 0.02 -0.02 -0.04 2.34 2.83 3d1oA1 GLN 206 H -0.47 0.08 -0.11 -0.55 8.47 7.42 3d1oA1 GLN 206 HA -1.10 0.13 0.38 -0.75 4.36 3.01 3d1oA1 GLN 206 HB2 -0.75 0.02 0.07 -0.04 2.15 1.45 3d1oA1 GLN 206 HB3 -0.28 -0.07 0.04 -0.04 2.02 1.67 3d1oA1 GLN 206 HG2 -0.11 0.03 -0.21 -0.04 2.40 2.07 3d1oA1 GLN 206 HG3 -0.11 0.03 0.03 -0.04 2.39 2.29 3d1oA1 GLN 206 HE21 0.09 0.02 -0.00 -0.04 6.97 7.04 3d1oA1 GLN 206 HE22 0.08 0.03 -0.00 -0.04 7.69 7.77 3d1oA1 GLU 207 H -0.15 0.02 -0.32 -0.55 8.60 7.60 3d1oA1 GLU 207 HA -0.09 0.11 0.43 -0.75 4.29 3.99 3d1oA1 GLU 207 HB2 -0.08 0.02 0.13 -0.04 2.09 2.12 3d1oA1 GLU 207 HB3 -0.07 0.07 -0.01 -0.04 1.99 1.93 3d1oA1 GLU 207 HG2 -0.05 0.09 0.04 -0.04 2.34 2.38 3d1oA1 GLU 207 HG3 -0.07 -0.06 0.03 -0.04 2.34 2.19 3d1oA1 VAL 208 H -0.14 0.33 -0.21 -0.55 8.24 7.68 3d1oA1 VAL 208 HA -0.18 0.04 0.35 -0.75 4.13 3.59 3d1oA1 VAL 208 HB -0.23 0.04 0.09 -0.04 2.12 1.97 3d1oA1 VAL 208 HG13 -0.30 0.01 -0.18 -0.04 0.97 0.45 3d1oA1 VAL 208 HG23 -0.80 0.02 -0.08 -0.04 0.95 0.04 3d1oA1 ALA 209 H -0.06 0.61 -0.21 -0.55 8.40 8.19 3d1oA1 ALA 209 HA -0.02 0.04 0.37 -0.75 4.34 3.98 3d1oA1 ALA 209 HB3 0.16 0.01 -0.03 -0.04 1.41 1.50 3d1oA1 GLU 210 H -0.05 0.52 -0.09 -0.55 8.60 8.44 3d1oA1 GLU 210 HA -0.02 0.20 0.53 -0.75 4.29 4.25 3d1oA1 GLU 210 HB2 -0.04 -0.00 0.18 -0.04 2.09 2.18 3d1oA1 GLU 210 HB3 -0.02 -0.05 0.08 -0.04 1.99 1.96 3d1oA1 GLU 210 HG2 0.02 0.05 0.08 -0.04 2.34 2.45 3d1oA1 GLU 210 HG3 -0.01 0.17 0.14 -0.04 2.34 2.60 3d1oA1 ALA 211 H -0.07 0.57 -0.19 -0.55 8.40 8.16 3d1oA1 ALA 211 HA -0.06 -0.00 0.30 -0.75 4.34 3.83 3d1oA1 ALA 211 HB3 -0.08 -0.01 0.08 -0.04 1.41 1.36 3d1oA1 ALA 212 H -0.07 0.31 -0.76 -0.55 8.40 7.33 3d1oA1 ALA 212 HA -0.09 0.12 0.83 -0.75 4.34 4.45 3d1oA1 ALA 212 HB3 -0.12 -0.01 -0.00 -0.04 1.41 1.23 3d1oA1 GLY 213 H -0.05 0.58 -0.19 -0.55 8.43 8.22 3d1oA1 GLY 213 HA2 -0.05 -0.03 0.31 -0.51 4.01 3.73 3d1oA1 GLY 213 HA3 -0.06 0.07 0.58 -0.51 4.01 4.09 3d1oA1 MET 214 H -0.04 0.48 -0.01 -0.55 8.47 8.36 3d1oA1 MET 214 HA -0.05 0.28 1.10 -0.75 4.52 5.10 3d1oA1 MET 214 HB2 0.03 -0.12 -0.03 -0.04 2.15 1.98 3d1oA1 MET 214 HB3 0.06 0.00 0.02 -0.04 2.03 2.07 3d1oA1 MET 214 HG2 -0.02 0.03 -0.20 -0.04 2.63 2.40 3d1oA1 MET 214 HG3 -0.07 0.05 -0.41 -0.04 2.56 2.09 3d1oA1 MET 214 HE3 0.04 -0.01 -0.28 -0.04 2.10 1.81 3d1oA1 ARG 215 H -0.16 0.50 0.23 -0.55 8.46 8.48 3d1oA1 ARG 215 HA -0.01 0.09 0.68 -0.75 4.34 4.34 3d1oA1 ARG 215 HB2 -0.93 -0.01 -0.08 -0.04 1.90 0.84 3d1oA1 ARG 215 HB3 -0.18 -0.00 0.01 -0.04 1.80 1.58 3d1oA1 ARG 215 HG2 -0.14 -0.01 -0.01 -0.04 1.67 1.47 3d1oA1 ARG 215 HG3 -0.27 0.03 -0.04 -0.04 1.67 1.34 3d1oA1 ARG 215 HD2 -0.99 0.01 -0.11 -0.04 3.22 2.09 3d1oA1 ARG 215 HD3 -0.26 -0.00 -0.04 -0.04 3.22 2.87 3d1oA1 TYR 216 H 0.24 0.18 0.15 -0.55 8.29 8.30 3d1oA1 TYR 216 HA 0.17 0.29 1.07 -0.75 4.56 5.34 3d1oA1 TYR 216 HB2 0.08 0.07 -0.07 -0.04 3.06 3.10 3d1oA1 TYR 216 HB3 0.09 -0.03 0.11 -0.04 2.98 3.11 3d1oA1 TYR 216 HD2 0.10 0.07 -0.09 -0.04 7.15 7.19 3d1oA1 TYR 216 HE2 0.11 -0.00 -0.12 -0.04 6.85 6.80 3d1oA1 PHE 217 H -0.29 0.68 0.24 -0.55 8.34 8.42 3d1oA1 PHE 217 HA -0.24 0.10 0.70 -0.75 4.62 4.42 3d1oA1 PHE 217 HB2 -0.10 0.06 -0.22 -0.04 3.15 2.85 3d1oA1 PHE 217 HB3 -0.53 -0.02 -0.03 -0.04 3.06 2.43 3d1oA1 PHE 217 HD2 -0.48 0.00 -0.09 -0.04 7.28 6.67 3d1oA1 PHE 217 HE2 -0.13 -0.04 -0.12 -0.04 7.38 7.06 3d1oA1 PHE 217 HZ -0.03 -0.01 -0.07 -0.04 7.32 7.17 3d1oA1 ARG 218 H -0.86 0.17 0.09 -0.55 8.46 7.31 3d1oA1 ARG 218 HA -0.49 0.31 0.97 -0.75 4.34 4.37 3d1oA1 ARG 218 HB2 -0.24 -0.06 -0.02 -0.04 1.90 1.54 3d1oA1 ARG 218 HB3 -0.27 -0.02 0.09 -0.04 1.80 1.56 3d1oA1 ARG 218 HG2 -0.02 -0.05 -0.09 -0.04 1.67 1.47 3d1oA1 ARG 218 HG3 -0.16 -0.06 -0.39 -0.04 1.67 1.02 3d1oA1 ARG 218 HD2 -0.09 0.25 -0.13 -0.04 3.22 3.21 3d1oA1 ARG 218 HD3 0.13 -0.11 -0.05 -0.04 3.22 3.15 3d1oA1 ILE 219 H -0.34 0.86 0.23 -0.55 8.25 8.44 3d1oA1 ILE 219 HA -0.26 0.08 0.72 -0.75 4.18 3.97 3d1oA1 ILE 219 HB -0.47 0.01 0.07 -0.04 1.89 1.46 3d1oA1 ILE 219 HG12 -0.07 0.02 -0.11 -0.04 1.49 1.29 3d1oA1 ILE 219 HG13 -0.35 -0.02 -0.56 -0.04 1.21 0.24 3d1oA1 ILE 219 HG23 -0.25 -0.02 -0.12 -0.04 0.93 0.51 3d1oA1 ILE 219 HD13 -0.23 0.01 -0.13 -0.04 0.88 0.50 3d1oA1 ALA 220 H -0.13 0.14 -0.06 -0.55 8.40 7.80 3d1oA1 ALA 220 HA -0.08 0.21 0.05 -0.75 4.34 3.76 3d1oA1 ALA 220 HB3 -0.05 -0.00 0.08 -0.04 1.41 1.39 3d1oA1 ALA 221 H -0.13 0.68 -0.00 -0.55 8.40 8.40 3d1oA1 ALA 221 HA -0.09 -0.00 0.66 -0.75 4.34 4.16 3d1oA1 ALA 221 HB3 -0.07 0.06 0.07 -0.04 1.41 1.43 3d1oA1 THR 222 H -0.11 0.12 0.14 -0.55 8.28 7.88 3d1oA1 THR 222 HA -0.08 -0.01 0.58 -0.75 4.39 4.13 3d1oA1 THR 222 HB -0.21 -0.01 0.05 -0.04 4.32 4.11 3d1oA1 THR 222 HG23 -0.49 0.07 -0.05 -0.04 1.22 0.71 3d1oA1 ASP 223 H 0.05 0.15 0.25 -0.55 8.40 8.29 3d1oA1 ASP 223 HA -0.10 -0.08 0.48 -0.75 4.63 4.18 3d1oA1 ASP 223 HB2 -0.01 -0.00 0.28 -0.04 2.71 2.93 3d1oA1 ASP 223 HB3 0.08 0.24 0.15 -0.04 2.70 3.13 3d1oA1 HIS 224 H -0.15 -0.02 0.20 -0.55 8.41 7.89 3d1oA1 HIS 224 HA -0.01 -0.07 0.34 -0.75 4.63 4.14 3d1oA1 HIS 224 HB2 0.41 0.28 0.01 -0.04 3.26 3.92 3d1oA1 HIS 224 HB3 0.07 -0.03 0.12 -0.04 3.20 3.31 3d1oA1 HIS 224 HD2 -0.00 -0.02 0.04 -0.04 6.97 6.94 3d1oA1 HIS 224 HE1 0.09 0.01 -0.15 -0.04 7.75 7.65 3d1oA1 VAL 225 H 0.06 0.33 -0.38 -0.55 8.24 7.70 3d1oA1 VAL 225 HA 0.15 0.21 0.97 -0.75 4.13 4.70 3d1oA1 VAL 225 HB 0.12 -0.11 0.08 -0.04 2.12 2.17 3d1oA1 VAL 225 HG13 -0.23 0.05 -0.21 -0.04 0.97 0.53 3d1oA1 VAL 225 HG23 -0.09 0.06 -0.23 -0.04 0.95 0.64 3d1oA1 TRP 226 H 0.33 0.06 0.09 -0.55 7.97 7.90 3d1oA1 TRP 226 HA -0.08 0.10 0.44 -0.75 4.62 4.32 3d1oA1 TRP 226 HB2 -0.01 -0.05 0.03 -0.04 3.23 3.16 3d1oA1 TRP 226 HB3 0.01 -0.05 0.10 -0.04 3.23 3.25 3d1oA1 TRP 226 HD1 0.07 0.03 -0.04 -0.04 7.22 7.24 3d1oA1 TRP 226 HE1 0.32 -0.05 -0.07 -0.04 10.20 10.36 3d1oA1 TRP 226 HE3 -0.22 -0.07 0.02 -0.04 7.59 7.27 3d1oA1 TRP 226 HZ2 -0.45 0.00 -0.09 -0.04 7.44 6.86 3d1oA1 TRP 226 HZ3 -0.60 -0.00 -0.02 -0.04 7.13 6.46 3d1oA1 TRP 226 HH2 -0.56 0.03 -0.07 -0.04 7.19 6.54 3d1oA1 PRO 227 HA -0.28 -0.08 0.41 -0.51 4.44 3.98 3d1oA1 PRO 227 HB2 -0.98 0.05 0.00 -0.04 2.28 1.31 3d1oA1 PRO 227 HB3 -0.23 -0.04 0.05 -0.04 2.02 1.75 3d1oA1 PRO 227 HG2 -1.21 0.06 0.03 -0.04 2.03 0.86 3d1oA1 PRO 227 HG3 -0.35 0.02 0.08 -0.04 2.03 1.73 3d1oA1 PRO 227 HD2 -2.50 0.11 0.16 -0.04 3.68 1.40 3d1oA1 PRO 227 HD3 -0.62 0.16 0.24 -0.04 3.65 3.39 3d1oA1 THR 228 H -0.10 -0.02 0.19 -0.55 8.28 7.80 3d1oA1 THR 228 HA 0.10 0.35 0.51 -0.75 4.39 4.59 3d1oA1 THR 228 HB 0.05 0.06 0.18 -0.04 4.32 4.56 3d1oA1 THR 228 HG23 -0.03 0.03 0.10 -0.04 1.22 1.28 3d1oA1 PRO 229 HA 0.58 0.11 0.41 -0.51 4.44 5.04 3d1oA1 PRO 229 HB2 0.08 0.00 0.08 -0.04 2.28 2.40 3d1oA1 PRO 229 HB3 0.00 0.01 0.07 -0.04 2.02 2.07 3d1oA1 PRO 229 HG2 0.03 0.11 0.04 -0.04 2.03 2.18 3d1oA1 PRO 229 HG3 0.12 0.12 0.02 -0.04 2.03 2.25 3d1oA1 PRO 229 HD2 0.09 0.06 0.21 -0.04 3.68 4.00 3d1oA1 PRO 229 HD3 0.18 0.27 0.17 -0.04 3.65 4.23 3d1oA1 GLU 230 H 0.10 0.16 -0.18 -0.55 8.60 8.13 3d1oA1 GLU 230 HA 0.12 0.11 0.43 -0.75 4.29 4.18 3d1oA1 GLU 230 HB2 0.05 0.01 -0.05 -0.04 2.09 2.06 3d1oA1 GLU 230 HB3 0.06 0.06 0.08 -0.04 1.99 2.15 3d1oA1 GLU 230 HG2 0.03 -0.02 0.03 -0.04 2.34 2.34 3d1oA1 GLU 230 HG3 0.03 0.04 0.04 -0.04 2.34 2.40 3d1oA1 ASN 231 H 0.06 0.05 -0.28 -0.55 8.53 7.81 3d1oA1 ASN 231 HA 0.04 0.04 0.33 -0.75 4.76 4.41 3d1oA1 ASN 231 HB2 -0.02 0.13 0.04 -0.04 2.88 2.99 3d1oA1 ASN 231 HB3 0.10 0.05 -0.11 -0.04 2.79 2.80 3d1oA1 ASN 231 HD21 -0.05 0.32 -0.17 -0.04 7.03 7.09 3d1oA1 ASN 231 HD22 -0.02 -0.03 -0.12 -0.04 7.74 7.52 3d1oA1 ILE 232 H 0.09 0.53 -0.24 -0.55 8.25 8.09 3d1oA1 ILE 232 HA 0.12 0.07 0.39 -0.75 4.18 4.00 3d1oA1 ILE 232 HB 0.01 0.04 0.04 -0.04 1.89 1.93 3d1oA1 ILE 232 HG12 -0.66 -0.02 -0.09 -0.04 1.49 0.68 3d1oA1 ILE 232 HG13 -0.33 -0.00 -0.16 -0.04 1.21 0.68 3d1oA1 ILE 232 HG23 -0.58 0.00 -0.12 -0.04 0.93 0.19 3d1oA1 ILE 232 HD13 -0.72 0.01 -0.11 -0.04 0.88 0.02 3d1oA1 ASP 233 H 0.24 0.65 -0.03 -0.55 8.40 8.72 3d1oA1 ASP 233 HA 0.19 -0.02 0.46 -0.75 4.63 4.51 3d1oA1 ASP 233 HB2 0.16 0.07 0.18 -0.04 2.71 3.08 3d1oA1 ASP 233 HB3 0.14 0.04 0.00 -0.04 2.70 2.84 3d1oA1 ARG 234 H 0.16 0.44 -0.33 -0.55 8.46 8.18 3d1oA1 ARG 234 HA 0.17 0.02 0.36 -0.75 4.34 4.14 3d1oA1 ARG 234 HB2 0.11 -0.04 0.13 -0.04 1.90 2.06 3d1oA1 ARG 234 HB3 0.13 0.13 0.18 -0.04 1.80 2.20 3d1oA1 ARG 234 HG2 0.33 0.04 -0.21 -0.04 1.67 1.78 3d1oA1 ARG 234 HG3 0.25 -0.03 0.03 -0.04 1.67 1.89 3d1oA1 ARG 234 HD2 0.00 -0.09 0.04 -0.04 3.22 3.13 3d1oA1 ARG 234 HD3 -0.06 -0.10 0.07 -0.04 3.22 3.10 3d1oA1 PHE 235 H 0.32 0.42 -0.12 -0.55 8.34 8.41 3d1oA1 PHE 235 HA 0.23 0.02 0.33 -0.75 4.62 4.44 3d1oA1 PHE 235 HB2 0.23 -0.03 0.07 -0.04 3.15 3.38 3d1oA1 PHE 235 HB3 0.16 0.07 0.15 -0.04 3.06 3.41 3d1oA1 PHE 235 HD2 0.09 -0.02 -0.07 -0.04 7.28 7.24 3d1oA1 PHE 235 HE2 0.21 0.02 -0.13 -0.04 7.38 7.44 3d1oA1 PHE 235 HZ 0.38 0.07 -0.06 -0.04 7.32 7.67 3d1oA1 LEU 236 H 0.13 0.63 -0.11 -0.55 8.37 8.48 3d1oA1 LEU 236 HA -0.26 0.04 0.37 -0.75 4.35 3.74 3d1oA1 LEU 236 HB2 0.06 0.02 0.16 -0.04 1.64 1.85 3d1oA1 LEU 236 HB3 -0.04 0.04 -0.03 -0.04 1.64 1.57 3d1oA1 LEU 236 HG 0.08 0.12 0.03 -0.04 1.64 1.83 3d1oA1 LEU 236 HD13 0.07 -0.04 -0.03 -0.04 0.93 0.89 3d1oA1 LEU 236 HD23 -0.07 0.01 -0.04 -0.04 0.89 0.75 3d1oA1 ALA 237 H 0.07 0.52 -0.09 -0.55 8.40 8.35 3d1oA1 ALA 237 HA 0.01 0.07 0.50 -0.75 4.34 4.17 3d1oA1 ALA 237 HB3 0.08 -0.00 0.09 -0.04 1.41 1.54 3d1oA1 PHE 238 H 0.10 0.43 -0.25 -0.55 8.34 8.08 3d1oA1 PHE 238 HA -0.30 -0.01 0.40 -0.75 4.62 3.96 3d1oA1 PHE 238 HB2 -0.72 -0.09 0.06 -0.04 3.15 2.36 3d1oA1 PHE 238 HB3 -0.28 0.19 0.20 -0.04 3.06 3.13 3d1oA1 PHE 238 HD2 -0.69 0.03 -0.07 -0.04 7.28 6.51 3d1oA1 PHE 238 HE2 -0.31 -0.01 -0.14 -0.04 7.38 6.87 3d1oA1 PHE 238 HZ -0.79 -0.02 -0.18 -0.04 7.32 6.28 3d1oA1 TYR 239 H -0.21 0.53 -0.06 -0.55 8.29 8.00 3d1oA1 TYR 239 HA -0.64 0.01 0.30 -0.75 4.56 3.47 3d1oA1 TYR 239 HB2 -0.86 -0.05 0.05 -0.04 3.06 2.15 3d1oA1 TYR 239 HB3 -0.44 0.07 0.13 -0.04 2.98 2.70 3d1oA1 TYR 239 HD2 -0.19 -0.01 -0.14 -0.04 7.15 6.77 3d1oA1 TYR 239 HE2 -0.05 0.03 -0.07 -0.04 6.85 6.72 3d1oA1 ARG 240 H -0.11 0.41 -0.28 -0.55 8.46 7.93 3d1oA1 ARG 240 HA -0.11 0.01 0.30 -0.75 4.34 3.79 3d1oA1 ARG 240 HB2 -0.07 0.08 0.06 -0.04 1.90 1.93 3d1oA1 ARG 240 HB3 -0.03 -0.06 0.04 -0.04 1.80 1.71 3d1oA1 ARG 240 HG2 0.01 -0.06 0.03 -0.04 1.67 1.61 3d1oA1 ARG 240 HG3 -0.03 0.56 0.25 -0.04 1.67 2.41 3d1oA1 ARG 240 HD2 0.04 -0.09 -0.08 -0.04 3.22 3.05 3d1oA1 ARG 240 HD3 0.02 -0.06 0.04 -0.04 3.22 3.18 3d1oA1 THR 241 H -0.27 0.32 -0.36 -0.55 8.28 7.41 3d1oA1 THR 241 HA -0.15 0.22 0.92 -0.75 4.39 4.62 3d1oA1 THR 241 HB -0.10 -0.09 0.15 -0.04 4.32 4.23 3d1oA1 THR 241 HG23 -0.06 -0.02 -0.09 -0.04 1.22 1.01 3d1oA1 LEU 242 H -0.49 0.46 -0.29 -0.55 8.37 7.51 3d1oA1 LEU 242 HA -0.34 -0.02 0.38 -0.75 4.35 3.62 3d1oA1 LEU 242 HB2 -0.56 0.11 0.09 -0.04 1.64 1.23 3d1oA1 LEU 242 HB3 -0.36 0.05 0.04 -0.04 1.64 1.33 3d1oA1 LEU 242 HG -1.09 0.18 -0.00 -0.04 1.64 0.68 3d1oA1 LEU 242 HD13 -0.58 -0.01 -0.06 -0.04 0.93 0.25 3d1oA1 LEU 242 HD23 -1.18 -0.05 -0.08 -0.04 0.89 -0.46 3d1oA1 PRO 243 HA -0.07 0.13 0.68 -0.51 4.44 4.66 3d1oA1 PRO 243 HB2 0.00 -0.11 0.04 -0.04 2.28 2.17 3d1oA1 PRO 243 HB3 -0.01 0.04 0.14 -0.04 2.02 2.14 3d1oA1 PRO 243 HG2 0.06 -0.01 0.07 -0.04 2.03 2.11 3d1oA1 PRO 243 HG3 0.05 0.02 0.09 -0.04 2.03 2.14 3d1oA1 PRO 243 HD2 -0.00 0.05 0.22 -0.04 3.68 3.91 3d1oA1 PRO 243 HD3 -0.02 0.17 0.15 -0.04 3.65 3.91 3d1oA1 GLN 244 H -0.04 0.08 0.16 -0.55 8.47 8.13 3d1oA1 GLN 244 HA -0.06 0.18 0.30 -0.75 4.36 4.02 3d1oA1 GLN 244 HB2 -0.02 -0.00 0.15 -0.04 2.15 2.24 3d1oA1 GLN 244 HB3 0.01 -0.08 0.09 -0.04 2.02 2.00 3d1oA1 GLN 244 HG2 0.04 0.07 -0.10 -0.04 2.40 2.37 3d1oA1 GLN 244 HG3 -0.01 0.05 0.08 -0.04 2.39 2.46 3d1oA1 GLN 244 HE21 0.02 -0.06 -0.00 -0.04 6.97 6.89 3d1oA1 GLN 244 HE22 0.04 0.06 -0.02 -0.04 7.69 7.73 3d1oA1 ASP 245 H 0.02 -0.03 -0.24 -0.55 8.40 7.60 3d1oA1 ASP 245 HA 0.12 0.27 0.69 -0.75 4.63 4.96 3d1oA1 ASP 245 HB2 0.03 -0.08 0.16 -0.04 2.71 2.78 3d1oA1 ASP 245 HB3 0.05 -0.01 0.03 -0.04 2.70 2.72 3d1oA1 ALA 246 H 0.03 0.51 -0.47 -0.55 8.40 7.92 3d1oA1 ALA 246 HA 0.18 0.09 0.53 -0.75 4.34 4.39 3d1oA1 ALA 246 HB3 0.03 -0.03 0.04 -0.04 1.41 1.41 3d1oA1 TRP 247 H 0.37 0.57 0.31 -0.55 7.97 8.68 3d1oA1 TRP 247 HA 0.13 0.46 1.02 -0.75 4.62 5.47 3d1oA1 TRP 247 HB2 0.01 0.04 -0.08 -0.04 3.23 3.16 3d1oA1 TRP 247 HB3 0.07 -0.10 0.06 -0.04 3.23 3.22 3d1oA1 TRP 247 HD1 0.15 -0.15 -0.75 -0.04 7.22 6.44 3d1oA1 TRP 247 HE1 0.21 -0.08 -0.37 -0.04 10.20 9.92 3d1oA1 TRP 247 HE3 -0.10 0.09 -0.13 -0.04 7.59 7.42 3d1oA1 TRP 247 HZ2 0.10 -0.02 -0.21 -0.04 7.44 7.27 3d1oA1 TRP 247 HZ3 0.14 0.10 -0.03 -0.04 7.13 7.29 3d1oA1 TRP 247 HH2 0.11 -0.10 -0.02 -0.04 7.19 7.14 3d1oA1 LEU 248 H -0.33 0.63 0.32 -0.55 8.37 8.44 3d1oA1 LEU 248 HA 0.13 0.10 0.97 -0.75 4.35 4.80 3d1oA1 LEU 248 HB2 -0.17 0.01 0.19 -0.04 1.64 1.64 3d1oA1 LEU 248 HB3 -0.74 -0.09 -0.05 -0.04 1.64 0.72 3d1oA1 LEU 248 HG -0.02 0.17 -0.14 -0.04 1.64 1.60 3d1oA1 LEU 248 HD13 0.31 -0.01 -0.07 -0.04 0.93 1.12 3d1oA1 LEU 248 HD23 -0.08 0.00 -0.21 -0.04 0.89 0.56 3d1oA1 HIS 249 H 0.28 0.73 0.26 -0.55 8.41 9.14 3d1oA1 HIS 249 HA 0.29 0.15 1.05 -0.75 4.63 5.37 3d1oA1 HIS 249 HB2 0.35 0.00 -0.07 -0.04 3.26 3.51 3d1oA1 HIS 249 HB3 0.23 -0.00 0.17 -0.04 3.20 3.55 3d1oA1 HIS 249 HD2 0.31 -0.13 -0.30 -0.04 6.97 6.81 3d1oA1 HIS 249 HE1 0.41 0.09 -0.29 -0.04 7.75 7.92 3d1oA1 PHE 250 H 0.02 0.67 0.26 -0.55 8.34 8.73 3d1oA1 PHE 250 HA -0.03 0.19 0.74 -0.75 4.62 4.77 3d1oA1 PHE 250 HB2 -0.07 0.08 0.16 -0.04 3.15 3.27 3d1oA1 PHE 250 HB3 -0.10 -0.14 0.06 -0.04 3.06 2.84 3d1oA1 PHE 250 HD2 -0.15 0.07 0.01 -0.04 7.28 7.17 3d1oA1 PHE 250 HE2 -0.18 0.01 -0.06 -0.04 7.38 7.11 3d1oA1 PHE 250 HZ 0.27 0.04 -0.08 -0.04 7.32 7.51 3d1oA1 HIS 251 H -0.01 0.44 0.32 -0.55 8.41 8.62 3d1oA1 HIS 251 HA 0.09 0.07 0.50 -0.75 4.63 4.54 3d1oA1 HIS 251 HB2 0.24 0.24 -0.13 -0.04 3.26 3.57 3d1oA1 HIS 251 HB3 0.31 0.12 -0.45 -0.04 3.20 3.14 3d1oA1 HIS 251 HD2 0.43 0.09 -0.30 -0.04 6.97 7.15 3d1oA1 HIS 251 HE1 -0.18 -0.08 -0.13 -0.04 7.75 7.31 3d1oA1 CYS 252 H 0.12 0.26 0.08 -0.55 8.50 8.41 3d1oA1 CYS 252 HA -0.18 0.17 0.60 -0.75 4.58 4.42 3d1oA1 CYS 252 HB2 -0.07 -0.08 0.22 -0.04 2.97 3.00 3d1oA1 CYS 252 HB3 -0.08 0.15 0.00 -0.04 2.97 3.00 3d1oA1 GLU 253 H -0.04 0.03 0.18 -0.55 8.60 8.23 3d1oA1 GLU 253 HA -0.03 0.26 0.77 -0.75 4.29 4.53 3d1oA1 GLU 253 HB2 -0.04 0.05 0.09 -0.04 2.09 2.15 3d1oA1 GLU 253 HB3 -0.03 -0.13 0.23 -0.04 1.99 2.02 3d1oA1 GLU 253 HG2 0.01 0.00 -0.00 -0.04 2.34 2.31 3d1oA1 GLU 253 HG3 -0.00 0.05 -0.26 -0.04 2.34 2.09 3d1oA1 ALA 254 H 0.01 -0.08 0.17 -0.55 8.40 7.96 3d1oA1 ALA 254 HA 0.05 0.30 0.77 -0.75 4.34 4.70 3d1oA1 ALA 254 HB3 0.04 -0.00 0.09 -0.04 1.41 1.50 3d1oA1 GLY 255 H 0.05 -0.21 -0.15 -0.55 8.43 7.58 3d1oA1 GLY 255 HA2 0.10 -0.00 0.12 -0.51 4.01 3.72 3d1oA1 GLY 255 HA3 0.12 0.29 -0.03 -0.51 4.01 3.88 3d1oA1 VAL 256 H 0.04 -0.20 -0.16 -0.55 8.24 7.37 3d1oA1 VAL 256 HA 0.09 0.49 1.09 -0.75 4.13 5.05 3d1oA1 VAL 256 HB 0.04 -0.21 0.10 -0.04 2.12 2.01 3d1oA1 VAL 256 HG13 0.14 0.04 -0.14 -0.04 0.97 0.96 3d1oA1 VAL 256 HG23 0.10 0.07 -0.22 -0.04 0.95 0.85 3d1oA1 GLY 257 H -0.03 0.04 0.11 -0.55 8.43 8.00 3d1oA1 GLY 257 HA2 -0.17 0.19 0.28 -0.51 4.01 3.81 3d1oA1 GLY 257 HA3 -0.06 0.02 0.33 -0.51 4.01 3.79 3d1oA1 ARG 258 H -0.02 -0.01 0.05 -0.55 8.46 7.92 3d1oA1 ARG 258 HA -0.04 0.17 0.41 -0.75 4.34 4.13 3d1oA1 ARG 258 HB2 -0.05 -0.19 0.06 -0.04 1.90 1.68 3d1oA1 ARG 258 HB3 -0.02 0.13 -0.04 -0.04 1.80 1.83 3d1oA1 ARG 258 HG2 -0.06 0.15 -0.01 -0.04 1.67 1.71 3d1oA1 ARG 258 HG3 -0.05 -0.17 0.06 -0.04 1.67 1.46 3d1oA1 ARG 258 HD2 -0.09 0.23 -0.05 -0.04 3.22 3.27 3d1oA1 ARG 258 HD3 -0.07 0.17 -0.55 -0.04 3.22 2.73 3d1oA1 THR 259 H 0.01 -0.13 -0.44 -0.55 8.28 7.17 3d1oA1 THR 259 HA -0.02 0.09 0.22 -0.75 4.39 3.93 3d1oA1 THR 259 HB 0.05 0.02 -0.40 -0.04 4.32 3.95 3d1oA1 THR 259 HG23 0.07 0.06 -0.22 -0.04 1.22 1.09 3d1oA1 THR 260 H 0.07 0.45 -0.31 -0.55 8.28 7.94 3d1oA1 THR 260 HA 0.03 0.10 0.34 -0.75 4.39 4.10 3d1oA1 THR 260 HB 0.26 0.04 0.09 -0.04 4.32 4.67 3d1oA1 THR 260 HG23 0.17 0.07 -0.07 -0.04 1.22 1.36 3d1oA1 ALA 261 H 0.10 0.45 -0.22 -0.55 8.40 8.18 3d1oA1 ALA 261 HA -0.32 0.02 0.33 -0.75 4.34 3.61 3d1oA1 ALA 261 HB3 -0.48 0.01 0.09 -0.04 1.41 0.99 3d1oA1 PHE 262 H -0.25 0.48 -0.13 -0.55 8.34 7.89 3d1oA1 PHE 262 HA -0.74 0.02 0.53 -0.75 4.62 3.68 3d1oA1 PHE 262 HB2 -0.84 0.08 0.08 -0.04 3.15 2.43 3d1oA1 PHE 262 HB3 -1.46 0.03 -0.03 -0.04 3.06 1.57 3d1oA1 PHE 262 HD2 -1.10 0.12 -0.00 -0.04 7.28 6.26 3d1oA1 PHE 262 HE2 -0.40 -0.03 -0.05 -0.04 7.38 6.85 3d1oA1 PHE 262 HZ -0.36 -0.12 -0.17 -0.04 7.32 6.63 3d1oA1 MET 263 H -0.39 0.48 -0.18 -0.55 8.47 7.83 3d1oA1 MET 263 HA -0.35 0.07 0.52 -0.75 4.52 4.00 3d1oA1 MET 263 HB2 -0.10 0.03 0.12 -0.04 2.15 2.17 3d1oA1 MET 263 HB3 -0.05 -0.01 -0.07 -0.04 2.03 1.87 3d1oA1 MET 263 HG2 0.06 0.01 -0.06 -0.04 2.63 2.59 3d1oA1 MET 263 HG3 -0.21 0.06 -0.01 -0.04 2.56 2.36 3d1oA1 MET 263 HE3 0.05 -0.01 -0.29 -0.04 2.10 1.81 3d1oA1 VAL 264 H -0.16 0.68 -0.15 -0.55 8.24 8.06 3d1oA1 VAL 264 HA -0.03 0.04 0.36 -0.75 4.13 3.75 3d1oA1 VAL 264 HB -0.13 0.11 0.13 -0.04 2.12 2.19 3d1oA1 VAL 264 HG13 -0.02 -0.02 -0.22 -0.04 0.97 0.67 3d1oA1 VAL 264 HG23 0.08 0.01 -0.06 -0.04 0.95 0.94 3d1oA1 MET 265 H -0.36 0.60 -0.05 -0.55 8.47 8.11 3d1oA1 MET 265 HA -0.09 -0.00 0.39 -0.75 4.52 4.07 3d1oA1 MET 265 HB2 -0.55 0.05 0.13 -0.04 2.15 1.74 3d1oA1 MET 265 HB3 -0.54 -0.03 -0.03 -0.04 2.03 1.39 3d1oA1 MET 265 HG2 -1.43 -0.04 0.01 -0.04 2.63 1.13 3d1oA1 MET 265 HG3 -0.80 0.27 0.08 -0.04 2.56 2.07 3d1oA1 MET 265 HE3 -1.95 -0.03 -0.19 -0.04 2.10 -0.12 3d1oA1 THR 266 H -0.13 0.60 -0.28 -0.55 8.28 7.92 3d1oA1 THR 266 HA 0.02 -0.00 0.34 -0.75 4.39 3.98 3d1oA1 THR 266 HB 0.09 0.09 0.12 -0.04 4.32 4.58 3d1oA1 THR 266 HG23 0.27 0.00 -0.09 -0.04 1.22 1.36 3d1oA1 ASP 267 H -0.01 0.54 -0.18 -0.55 8.40 8.20 3d1oA1 ASP 267 HA 0.02 0.03 0.31 -0.75 4.63 4.24 3d1oA1 ASP 267 HB2 0.01 0.12 0.10 -0.04 2.71 2.89 3d1oA1 ASP 267 HB3 0.03 0.02 0.06 -0.04 2.70 2.76 3d1oA1 MET 268 H 0.05 0.59 -0.22 -0.55 8.47 8.34 3d1oA1 MET 268 HA 0.10 0.06 0.30 -0.75 4.52 4.22 3d1oA1 MET 268 HB2 0.21 0.09 0.11 -0.04 2.15 2.51 3d1oA1 MET 268 HB3 0.12 -0.05 -0.07 -0.04 2.03 1.98 3d1oA1 MET 268 HG2 0.28 -0.04 -0.03 -0.04 2.63 2.80 3d1oA1 MET 268 HG3 0.13 0.13 -0.03 -0.04 2.56 2.76 3d1oA1 MET 268 HE3 0.10 -0.03 -0.06 -0.04 2.10 2.07 3d1oA1 LEU 269 H 0.01 0.60 -0.10 -0.55 8.37 8.33 3d1oA1 LEU 269 HA -0.05 -0.03 0.41 -0.75 4.35 3.93 3d1oA1 LEU 269 HB2 -0.39 0.12 0.15 -0.04 1.64 1.48 3d1oA1 LEU 269 HB3 -0.44 -0.02 -0.04 -0.04 1.64 1.10 3d1oA1 LEU 269 HG 0.04 0.06 0.03 -0.04 1.64 1.73 3d1oA1 LEU 269 HD13 -0.45 -0.04 -0.12 -0.04 0.93 0.28 3d1oA1 LEU 269 HD23 -0.33 -0.02 -0.02 -0.04 0.89 0.47 3d1oA1 LYS 270 H 0.01 0.62 -0.11 -0.55 8.42 8.38 3d1oA1 LYS 270 HA 0.12 0.06 0.47 -0.75 4.32 4.21 3d1oA1 LYS 270 HB2 0.17 0.02 0.07 -0.04 1.87 2.09 3d1oA1 LYS 270 HB3 0.05 -0.00 -0.01 -0.04 1.79 1.79 3d1oA1 LYS 270 HG2 0.02 -0.08 -0.01 -0.04 1.46 1.34 3d1oA1 LYS 270 HG3 0.09 -0.04 0.08 -0.04 1.46 1.55 3d1oA1 LYS 270 HD2 0.11 -0.01 0.03 -0.04 1.69 1.77 3d1oA1 LYS 270 HD3 -0.00 -0.02 0.02 -0.04 1.68 1.63 3d1oA1 LYS 270 HE2 -0.07 -0.10 -0.05 -0.04 2.99 2.73 3d1oA1 LYS 270 HE3 -0.01 -0.10 0.04 -0.04 2.99 2.88 3d1oA1 ASN 271 H 0.03 0.41 -0.41 -0.55 8.53 8.01 3d1oA1 ASN 271 HA 0.02 0.06 0.76 -0.75 4.76 4.84 3d1oA1 ASN 271 HB2 0.03 0.19 0.16 -0.04 2.88 3.23 3d1oA1 ASN 271 HB3 0.02 -0.16 0.12 -0.04 2.79 2.73 3d1oA1 ASN 271 HD21 -0.02 0.07 -0.15 -0.04 7.03 6.90 3d1oA1 ASN 271 HD22 0.01 -0.00 -0.05 -0.04 7.74 7.66 3d1oA1 PRO 272 HA -0.01 0.13 0.43 -0.51 4.44 4.47 3d1oA1 PRO 272 HB2 -0.07 -0.07 0.01 -0.04 2.28 2.10 3d1oA1 PRO 272 HB3 -0.05 0.12 0.09 -0.04 2.02 2.14 3d1oA1 PRO 272 HG2 -0.02 -0.10 -0.02 -0.04 2.03 1.85 3d1oA1 PRO 272 HG3 -0.01 0.06 0.02 -0.04 2.03 2.06 3d1oA1 PRO 272 HD2 0.01 0.10 -0.12 -0.04 3.68 3.63 3d1oA1 PRO 272 HD3 0.02 0.42 -0.38 -0.04 3.65 3.67 3d1oA1 SER 273 H 0.01 0.09 -0.41 -0.55 8.46 7.61 3d1oA1 SER 273 HA 0.01 0.14 0.63 -0.75 4.49 4.52 3d1oA1 SER 273 HB2 0.01 -0.05 0.09 -0.04 3.95 3.96 3d1oA1 SER 273 HB3 0.00 0.01 0.02 -0.04 3.93 3.92 3d1oA1 VAL 274 H 0.06 0.57 -0.24 -0.55 8.24 8.08 3d1oA1 VAL 274 HA 0.05 -0.03 0.57 -0.75 4.13 3.96 3d1oA1 VAL 274 HB 0.07 0.21 0.07 -0.04 2.12 2.43 3d1oA1 VAL 274 HG13 0.05 -0.00 -0.10 -0.04 0.97 0.88 3d1oA1 VAL 274 HG23 0.03 -0.00 -0.05 -0.04 0.95 0.89 3d1oA1 SER 275 H 0.06 0.04 0.19 -0.55 8.46 8.20 3d1oA1 SER 275 HA 0.09 0.18 0.38 -0.75 4.49 4.40 3d1oA1 SER 275 HB2 0.00 -0.01 0.16 -0.04 3.95 4.06 3d1oA1 SER 275 HB3 0.04 0.13 0.18 -0.04 3.93 4.24 3d1oA1 LEU 276 H -0.27 0.19 0.18 -0.55 8.37 7.93 3d1oA1 LEU 276 HA -0.35 0.17 0.40 -0.75 4.35 3.82 3d1oA1 LEU 276 HB2 -1.23 0.11 0.15 -0.04 1.64 0.63 3d1oA1 LEU 276 HB3 -0.33 -0.09 0.15 -0.04 1.64 1.33 3d1oA1 LEU 276 HG -0.18 -0.05 -0.22 -0.04 1.64 1.16 3d1oA1 LEU 276 HD13 -0.29 0.01 0.00 -0.04 0.93 0.61 3d1oA1 LEU 276 HD23 -0.21 0.01 0.01 -0.04 0.89 0.67 3d1oA1 LYS 277 H -0.08 0.09 -0.09 -0.55 8.42 7.78 3d1oA1 LYS 277 HA 0.08 0.07 0.38 -0.75 4.32 4.11 3d1oA1 LYS 277 HB2 -0.07 0.03 0.09 -0.04 1.87 1.89 3d1oA1 LYS 277 HB3 -0.06 -0.05 0.06 -0.04 1.79 1.70 3d1oA1 LYS 277 HG2 -0.36 0.02 -0.29 -0.04 1.46 0.78 3d1oA1 LYS 277 HG3 -0.11 0.01 0.00 -0.04 1.46 1.31 3d1oA1 LYS 277 HD2 -0.28 0.01 0.00 -0.04 1.69 1.39 3d1oA1 LYS 277 HD3 -0.47 0.00 -0.03 -0.04 1.68 1.15 3d1oA1 LYS 277 HE2 -2.47 0.01 -0.06 -0.04 2.99 0.43 3d1oA1 LYS 277 HE3 -0.70 0.00 -0.01 -0.04 2.99 2.24 3d1oA1 ASP 278 H 0.04 0.04 -0.31 -0.55 8.40 7.63 3d1oA1 ASP 278 HA 0.17 0.00 0.43 -0.75 4.63 4.48 3d1oA1 ASP 278 HB2 0.07 0.08 0.11 -0.04 2.71 2.93 3d1oA1 ASP 278 HB3 0.07 0.17 0.02 -0.04 2.70 2.92 3d1oA1 ILE 279 H 0.05 0.58 -0.18 -0.55 8.25 8.15 3d1oA1 ILE 279 HA 0.07 0.08 0.32 -0.75 4.18 3.89 3d1oA1 ILE 279 HB 0.03 -0.00 0.09 -0.04 1.89 1.96 3d1oA1 ILE 279 HG12 0.07 0.10 -0.15 -0.04 1.49 1.47 3d1oA1 ILE 279 HG13 0.12 0.02 -0.14 -0.04 1.21 1.16 3d1oA1 ILE 279 HG23 0.05 -0.01 -0.17 -0.04 0.93 0.77 3d1oA1 ILE 279 HD13 0.07 0.01 -0.19 -0.04 0.88 0.73 3d1oA1 LEU 280 H 0.07 0.64 -0.10 -0.55 8.37 8.43 3d1oA1 LEU 280 HA 0.04 0.01 0.30 -0.75 4.35 3.94 3d1oA1 LEU 280 HB2 0.14 0.06 0.09 -0.04 1.64 1.89 3d1oA1 LEU 280 HB3 -0.23 -0.18 -0.04 -0.04 1.64 1.14 3d1oA1 LEU 280 HG -0.04 0.28 0.04 -0.04 1.64 1.88 3d1oA1 LEU 280 HD13 -0.15 -0.03 -0.21 -0.04 0.93 0.50 3d1oA1 LEU 280 HD23 -0.03 -0.03 -0.12 -0.04 0.89 0.67 3d1oA1 TYR 281 H 0.40 0.66 -0.10 -0.55 8.29 8.70 3d1oA1 TYR 281 HA 0.20 -0.02 0.39 -0.75 4.56 4.38 3d1oA1 TYR 281 HB2 0.19 0.12 0.15 -0.04 3.06 3.48 3d1oA1 TYR 281 HB3 0.16 0.04 -0.05 -0.04 2.98 3.09 3d1oA1 TYR 281 HD2 0.14 0.10 -0.00 -0.04 7.15 7.35 3d1oA1 TYR 281 HE2 -0.01 0.08 0.00 -0.04 6.85 6.88 3d1oA1 ARG 282 H 0.20 0.61 -0.07 -0.55 8.46 8.65 3d1oA1 ARG 282 HA 0.10 0.01 0.31 -0.75 4.34 4.00 3d1oA1 ARG 282 HB2 0.06 -0.01 0.00 -0.04 1.90 1.91 3d1oA1 ARG 282 HB3 0.09 0.00 0.08 -0.04 1.80 1.93 3d1oA1 ARG 282 HG2 0.09 0.16 0.17 -0.04 1.67 2.04 3d1oA1 ARG 282 HG3 0.05 -0.04 -0.17 -0.04 1.67 1.47 3d1oA1 ARG 282 HD2 0.04 0.01 -0.02 -0.04 3.22 3.20 3d1oA1 ARG 282 HD3 0.06 -0.02 -0.16 -0.04 3.22 3.06 3d1oA1 GLN 283 H 0.10 0.59 -0.17 -0.55 8.47 8.44 3d1oA1 GLN 283 HA 0.04 0.07 0.39 -0.75 4.36 4.11 3d1oA1 GLN 283 HB2 0.07 0.07 0.05 -0.04 2.15 2.30 3d1oA1 GLN 283 HB3 0.06 -0.09 -0.04 -0.04 2.02 1.91 3d1oA1 GLN 283 HG2 0.05 0.11 -0.01 -0.04 2.40 2.50 3d1oA1 GLN 283 HG3 0.03 -0.08 -0.15 -0.04 2.39 2.14 3d1oA1 GLN 283 HE21 0.01 -0.01 -0.12 -0.04 6.97 6.82 3d1oA1 GLN 283 HE22 0.02 0.01 -0.11 -0.04 7.69 7.58 3d1oA1 HIS 284 H 0.13 0.36 -0.38 -0.55 8.41 7.97 3d1oA1 HIS 284 HA -0.06 0.10 0.28 -0.75 4.63 4.19 3d1oA1 HIS 284 HB2 -0.17 -0.05 -0.07 -0.04 3.26 2.93 3d1oA1 HIS 284 HB3 -0.08 0.14 0.17 -0.04 3.20 3.39 3d1oA1 HIS 284 HD2 -0.29 0.03 -0.07 -0.04 6.97 6.61 3d1oA1 HIS 284 HE1 0.15 -0.06 0.01 -0.04 7.75 7.80 3d1oA1 GLU 285 H 0.00 0.73 0.06 -0.55 8.60 8.84 3d1oA1 GLU 285 HA -0.31 0.07 0.37 -0.75 4.29 3.67 3d1oA1 GLU 285 HB2 0.04 0.02 0.06 -0.04 2.09 2.16 3d1oA1 GLU 285 HB3 -0.02 -0.11 0.18 -0.04 1.99 2.00 3d1oA1 GLU 285 HG2 -0.07 -0.01 -0.14 -0.04 2.34 2.08 3d1oA1 GLU 285 HG3 0.05 0.00 0.02 -0.04 2.34 2.37 3d1oA1 ILE 286 H -0.03 0.32 -0.46 -0.55 8.25 7.53 3d1oA1 ILE 286 HA -0.01 0.27 0.91 -0.75 4.18 4.59 3d1oA1 ILE 286 HB 0.01 -0.05 0.10 -0.04 1.89 1.91 3d1oA1 ILE 286 HG12 0.02 0.15 -0.00 -0.04 1.49 1.61 3d1oA1 ILE 286 HG13 0.01 -0.04 -0.36 -0.04 1.21 0.78 3d1oA1 ILE 286 HG23 0.02 0.06 -0.15 -0.04 0.93 0.82 3d1oA1 ILE 286 HD13 0.02 -0.03 -0.23 -0.04 0.88 0.60 3d1oA1 GLY 287 H -0.11 0.39 -0.35 -0.55 8.43 7.81 3d1oA1 GLY 287 HA2 -0.04 -0.06 0.20 -0.51 4.01 3.60 3d1oA1 GLY 287 HA3 0.01 0.17 0.84 -0.51 4.01 4.51 3d1oA1 GLY 288 H -0.01 0.24 0.18 -0.55 8.43 8.30 3d1oA1 GLY 288 HA2 0.10 0.13 0.84 -0.51 4.01 4.57 3d1oA1 GLY 288 HA3 0.08 0.07 0.34 -0.51 4.01 3.99 3d1oA1 PHE 289 H 0.18 0.06 0.11 -0.55 8.34 8.14 3d1oA1 PHE 289 HA -0.02 0.07 0.51 -0.75 4.62 4.43 3d1oA1 PHE 289 HB2 -0.09 -0.07 -0.05 -0.04 3.15 2.90 3d1oA1 PHE 289 HB3 -0.40 0.01 -0.07 -0.04 3.06 2.55 3d1oA1 PHE 289 HD2 -0.76 -0.03 -0.24 -0.04 7.28 6.21 3d1oA1 PHE 289 HE2 -0.05 -0.01 -0.06 -0.04 7.38 7.22 3d1oA1 PHE 289 HZ -0.04 -0.03 -0.03 -0.04 7.32 7.18 3d1oA1 TYR 290 H -2.00 0.12 0.09 -0.55 8.29 5.95 3d1oA1 TYR 290 HA -0.65 0.24 0.84 -0.75 4.56 4.24 3d1oA1 TYR 290 HB2 -2.17 0.04 0.03 -0.04 3.06 0.91 3d1oA1 TYR 290 HB3 -3.40 -0.02 0.11 -0.04 2.98 -0.37 3d1oA1 TYR 290 HD2 -0.53 0.13 -0.15 -0.04 7.15 6.56 3d1oA1 TYR 290 HE2 -0.14 0.17 -0.27 -0.04 6.85 6.56 3d1oA1 TYR 291 H -0.49 0.22 -0.01 -0.55 8.29 7.47 3d1oA1 TYR 291 HA -0.04 0.18 0.56 -0.75 4.56 4.50 3d1oA1 TYR 291 HB2 -0.12 0.04 -0.01 -0.04 3.06 2.93 3d1oA1 TYR 291 HB3 -0.07 0.00 0.10 -0.04 2.98 2.97 3d1oA1 TYR 291 HD2 0.14 0.07 -0.17 -0.04 7.15 7.14 3d1oA1 TYR 291 HE2 0.12 -0.06 -0.14 -0.04 6.85 6.74 3d1oA1 GLY 292 H -1.82 0.07 -0.39 -0.55 8.43 5.75 3d1oA1 GLY 292 HA2 -0.16 0.16 0.78 -0.51 4.01 4.29 3d1oA1 GLY 292 HA3 -0.40 0.01 0.25 -0.51 4.01 3.36 3d1oA1 GLU 293 H 0.08 0.06 0.11 -0.55 8.60 8.30 3d1oA1 GLU 293 HA 0.10 0.04 0.42 -0.75 4.29 4.10 3d1oA1 GLU 293 HB2 0.08 0.00 0.06 -0.04 2.09 2.19 3d1oA1 GLU 293 HB3 0.02 0.02 0.05 -0.04 1.99 2.04 3d1oA1 GLU 293 HG2 0.02 0.01 0.03 -0.04 2.34 2.36 3d1oA1 GLU 293 HG3 0.04 -0.04 0.10 -0.04 2.34 2.40 3d1oA1 PHE 294 H -0.10 0.22 0.24 -0.55 8.34 8.15 3d1oA1 PHE 294 HA 0.01 0.18 0.41 -0.75 4.62 4.47 3d1oA1 PHE 294 HB2 0.08 0.11 0.12 -0.04 3.15 3.41 3d1oA1 PHE 294 HB3 0.27 0.08 -0.19 -0.04 3.06 3.18 3d1oA1 PHE 294 HD2 -0.01 0.29 -0.19 -0.04 7.28 7.33 3d1oA1 PHE 294 HE2 -0.02 -0.03 -0.09 -0.04 7.38 7.21 3d1oA1 PHE 294 HZ -0.30 -0.09 -0.06 -0.04 7.32 6.83 3d1oA1 PRO 295 HA -0.25 0.03 0.64 -0.51 4.44 4.35 3d1oA1 PRO 295 HB2 -0.20 0.01 0.05 -0.04 2.28 2.10 3d1oA1 PRO 295 HB3 -0.23 -0.00 0.07 -0.04 2.02 1.81 3d1oA1 PRO 295 HG2 -0.35 0.10 0.14 -0.04 2.03 1.88 3d1oA1 PRO 295 HG3 -1.11 0.01 0.04 -0.04 2.03 0.93 3d1oA1 PRO 295 HD2 0.01 0.21 0.07 -0.04 3.68 3.93 3d1oA1 PRO 295 HD3 -0.19 0.11 0.05 -0.04 3.65 3.58 3d1oA1 ILE 296 H -0.45 0.18 0.25 -0.55 8.25 7.68 3d1oA1 ILE 296 HA -0.37 0.06 0.44 -0.75 4.18 3.56 3d1oA1 ILE 296 HB -0.22 -0.03 0.13 -0.04 1.89 1.72 3d1oA1 ILE 296 HG12 -0.66 -0.01 -0.02 -0.04 1.49 0.76 3d1oA1 ILE 296 HG13 -1.01 0.19 0.06 -0.04 1.21 0.41 3d1oA1 ILE 296 HG23 -0.07 -0.02 -0.14 -0.04 0.93 0.65 3d1oA1 ILE 296 HD13 -0.11 -0.00 -0.02 -0.04 0.88 0.71 3d1oA1 LYS 297 H -0.02 0.24 0.20 -0.55 8.42 8.28 3d1oA1 LYS 297 HA -0.04 0.10 0.74 -0.75 4.32 4.37 3d1oA1 LYS 297 HB2 -0.01 0.01 0.06 -0.04 1.87 1.88 3d1oA1 LYS 297 HB3 -0.02 -0.05 -0.02 -0.04 1.79 1.66 3d1oA1 LYS 297 HG2 -0.04 -0.03 -0.05 -0.04 1.46 1.30 3d1oA1 LYS 297 HG3 -0.07 0.11 -0.92 -0.04 1.46 0.54 3d1oA1 LYS 297 HD2 -0.01 0.07 -0.05 -0.04 1.69 1.65 3d1oA1 LYS 297 HD3 -0.01 -0.07 -0.05 -0.04 1.68 1.51 3d1oA1 LYS 297 HE2 -0.03 -0.05 -0.05 -0.04 2.99 2.82 3d1oA1 LYS 297 HE3 -0.08 0.01 -0.14 -0.04 2.99 2.73 3d1oA1 THR 298 H -0.02 0.26 0.09 -0.55 8.28 8.07 3d1oA1 THR 298 HA -0.00 0.18 0.95 -0.75 4.39 4.76 3d1oA1 THR 298 HB -0.04 0.04 -0.34 -0.04 4.32 3.94 3d1oA1 THR 298 HG23 0.02 -0.03 -0.24 -0.04 1.22 0.93 3d1oA1 LYS 299 H 0.00 0.14 0.10 -0.55 8.42 8.10 3d1oA1 LYS 299 HA 0.01 0.14 0.49 -0.75 4.32 4.21 3d1oA1 LYS 299 HB2 0.04 -0.09 0.05 -0.04 1.87 1.82 3d1oA1 LYS 299 HB3 0.04 0.01 0.12 -0.04 1.79 1.92 3d1oA1 LYS 299 HG2 0.03 0.07 0.05 -0.04 1.46 1.57 3d1oA1 LYS 299 HG3 0.02 0.00 0.09 -0.04 1.46 1.53 3d1oA1 LYS 299 HD2 0.05 -0.04 0.03 -0.04 1.69 1.68 3d1oA1 LYS 299 HD3 0.06 0.01 0.02 -0.04 1.68 1.73 3d1oA1 LYS 299 HE2 0.03 0.04 0.01 -0.04 2.99 3.03 3d1oA1 LYS 299 HE3 0.03 0.02 0.02 -0.04 2.99 3.02 3d1oA1 ASP 300 H 0.02 0.20 0.19 -0.55 8.40 8.26 3d1oA1 ASP 300 HA 0.02 0.12 0.40 -0.75 4.63 4.42 3d1oA1 ASP 300 HB2 0.02 -0.03 0.19 -0.04 2.71 2.85 3d1oA1 ASP 300 HB3 0.02 0.06 -0.04 -0.04 2.70 2.70 3d1oA1 LYS 301 H 0.04 0.06 -0.25 -0.55 8.42 7.72 3d1oA1 LYS 301 HA 0.08 0.14 0.43 -0.75 4.32 4.21 3d1oA1 LYS 301 HB2 0.07 0.06 0.08 -0.04 1.87 2.04 3d1oA1 LYS 301 HB3 0.02 0.02 0.08 -0.04 1.79 1.86 3d1oA1 LYS 301 HG2 0.07 -0.16 -0.08 -0.04 1.46 1.26 3d1oA1 LYS 301 HG3 0.12 0.04 -0.21 -0.04 1.46 1.37 3d1oA1 LYS 301 HD2 0.23 0.03 0.00 -0.04 1.69 1.91 3d1oA1 LYS 301 HD3 0.13 0.00 0.02 -0.04 1.68 1.78 3d1oA1 LYS 301 HE2 0.09 -0.05 0.00 -0.04 2.99 2.99 3d1oA1 LYS 301 HE3 0.14 0.02 -0.02 -0.04 2.99 3.08 3d1oA1 ASP 302 H 0.03 0.53 -0.50 -0.55 8.40 7.92 3d1oA1 ASP 302 HA -0.08 0.18 0.83 -0.75 4.63 4.81 3d1oA1 ASP 302 HB2 -0.04 -0.03 0.09 -0.04 2.71 2.68 3d1oA1 ASP 302 HB3 -0.21 -0.03 0.18 -0.04 2.70 2.60 3d1oA1 SER 303 H 0.05 0.47 -0.23 -0.55 8.46 8.20 3d1oA1 SER 303 HA -0.03 0.03 0.29 -0.75 4.49 4.02 3d1oA1 SER 303 HB2 0.03 -0.03 0.08 -0.04 3.95 3.99 3d1oA1 SER 303 HB3 0.03 0.06 0.11 -0.04 3.93 4.09 3d1oA1 TRP 304 H 0.18 0.15 -0.43 -0.55 7.97 7.32 3d1oA1 TRP 304 HA 0.07 0.09 0.39 -0.75 4.62 4.42 3d1oA1 TRP 304 HB2 0.15 0.01 0.04 -0.04 3.23 3.39 3d1oA1 TRP 304 HB3 0.06 0.04 0.04 -0.04 3.23 3.33 3d1oA1 TRP 304 HD1 -0.02 0.09 -0.00 -0.04 7.22 7.25 3d1oA1 TRP 304 HE1 -0.11 0.05 0.07 -0.04 10.20 10.17 3d1oA1 TRP 304 HE3 0.23 -0.03 -0.26 -0.04 7.59 7.48 3d1oA1 TRP 304 HZ2 -0.49 -0.03 0.01 -0.04 7.44 6.88 3d1oA1 TRP 304 HZ3 -0.20 0.03 -0.08 -0.04 7.13 6.84 3d1oA1 TRP 304 HH2 -1.13 0.02 -0.03 -0.04 7.19 6.01 3d1oA1 LYS 305 H -0.73 0.49 -0.37 -0.55 8.42 7.25 3d1oA1 LYS 305 HA -0.35 0.09 0.41 -0.75 4.32 3.71 3d1oA1 LYS 305 HB2 -0.36 0.15 0.08 -0.04 1.87 1.69 3d1oA1 LYS 305 HB3 -0.49 -0.04 0.05 -0.04 1.79 1.27 3d1oA1 LYS 305 HG2 -2.33 0.01 0.01 -0.04 1.46 -0.90 3d1oA1 LYS 305 HG3 -2.26 -0.02 0.05 -0.04 1.46 -0.80 3d1oA1 LYS 305 HD2 -0.34 0.02 0.06 -0.04 1.69 1.39 3d1oA1 LYS 305 HD3 -0.40 -0.02 0.03 -0.04 1.68 1.25 3d1oA1 LYS 305 HE2 -0.61 -0.00 0.01 -0.04 2.99 2.35 3d1oA1 LYS 305 HE3 -0.36 0.00 0.04 -0.04 2.99 2.62 3d1oA1 THR 306 H -0.04 0.37 -0.28 -0.55 8.28 7.79 3d1oA1 THR 306 HA 0.17 0.03 0.30 -0.75 4.39 4.14 3d1oA1 THR 306 HB 0.02 0.06 0.11 -0.04 4.32 4.47 3d1oA1 THR 306 HG23 0.00 -0.00 -0.11 -0.04 1.22 1.08 3d1oA1 LYS 307 H -0.00 0.27 -0.12 -0.55 8.42 8.01 3d1oA1 LYS 307 HA 0.04 0.07 0.43 -0.75 4.32 4.10 3d1oA1 LYS 307 HB2 -0.04 -0.02 0.09 -0.04 1.87 1.86 3d1oA1 LYS 307 HB3 -0.07 0.04 0.09 -0.04 1.79 1.81 3d1oA1 LYS 307 HG2 -0.28 0.13 0.02 -0.04 1.46 1.29 3d1oA1 LYS 307 HG3 -0.70 -0.03 -0.26 -0.04 1.46 0.43 3d1oA1 LYS 307 HD2 -0.38 -0.03 -0.03 -0.04 1.69 1.22 3d1oA1 LYS 307 HD3 -0.17 0.03 -0.01 -0.04 1.68 1.50 3d1oA1 LYS 307 HE2 -0.14 0.05 -0.05 -0.04 2.99 2.81 3d1oA1 LYS 307 HE3 -0.49 -0.09 -0.11 -0.04 2.99 2.26 3d1oA1 TYR 308 H 0.06 0.31 -0.39 -0.55 8.29 7.72 3d1oA1 TYR 308 HA 0.19 -0.03 0.58 -0.75 4.56 4.54 3d1oA1 TYR 308 HB2 -0.03 0.16 0.20 -0.04 3.06 3.35 3d1oA1 TYR 308 HB3 0.10 0.08 0.16 -0.04 2.98 3.28 3d1oA1 TYR 308 HD2 0.30 0.01 0.04 -0.04 7.15 7.46 3d1oA1 TYR 308 HE2 0.44 -0.08 -0.10 -0.04 6.85 7.07 3d1oA1 TYR 309 H 0.18 0.51 -0.02 -0.55 8.29 8.41 3d1oA1 TYR 309 HA 0.23 0.04 0.45 -0.75 4.56 4.53 3d1oA1 TYR 309 HB2 0.09 0.11 0.16 -0.04 3.06 3.38 3d1oA1 TYR 309 HB3 0.20 0.01 -0.02 -0.04 2.98 3.13 3d1oA1 TYR 309 HD2 0.16 -0.01 -0.11 -0.04 7.15 7.15 3d1oA1 TYR 309 HE2 -0.20 -0.04 -0.04 -0.04 6.85 6.53 3d1oA1 ARG 310 H 0.17 0.48 -0.09 -0.55 8.46 8.47 3d1oA1 ARG 310 HA 0.08 0.07 0.44 -0.75 4.34 4.18 3d1oA1 ARG 310 HB2 0.08 0.05 0.13 -0.04 1.90 2.12 3d1oA1 ARG 310 HB3 0.04 -0.03 0.05 -0.04 1.80 1.81 3d1oA1 ARG 310 HG2 -0.00 -0.01 0.04 -0.04 1.67 1.66 3d1oA1 ARG 310 HG3 0.05 0.24 0.05 -0.04 1.67 1.98 3d1oA1 ARG 310 HD2 -0.00 -0.00 0.02 -0.04 3.22 3.19 3d1oA1 ARG 310 HD3 -0.01 0.00 -0.02 -0.04 3.22 3.15 3d1oA1 GLU 311 H 0.11 0.53 -0.17 -0.55 8.60 8.51 3d1oA1 GLU 311 HA -0.11 -0.00 0.44 -0.75 4.29 3.87 3d1oA1 GLU 311 HB2 -0.19 0.03 0.17 -0.04 2.09 2.06 3d1oA1 GLU 311 HB3 0.09 0.14 0.24 -0.04 1.99 2.41 3d1oA1 GLU 311 HG2 -0.09 0.08 -0.13 -0.04 2.34 2.16 3d1oA1 GLU 311 HG3 -0.40 -0.10 0.10 -0.04 2.34 1.90 3d1oA1 LYS 312 H 0.16 0.53 -0.24 -0.55 8.42 8.32 3d1oA1 LYS 312 HA -0.08 -0.04 0.36 -0.75 4.32 3.81 3d1oA1 LYS 312 HB2 0.39 0.16 0.14 -0.04 1.87 2.51 3d1oA1 LYS 312 HB3 0.40 -0.02 -0.03 -0.04 1.79 2.11 3d1oA1 LYS 312 HG2 0.46 -0.12 -0.04 -0.04 1.46 1.72 3d1oA1 LYS 312 HG3 0.28 0.26 0.05 -0.04 1.46 2.01 3d1oA1 LYS 312 HD2 0.51 0.01 -0.14 -0.04 1.69 2.03 3d1oA1 LYS 312 HD3 0.25 -0.03 -0.45 -0.04 1.68 1.41 3d1oA1 LYS 312 HE2 0.05 0.12 -0.23 -0.04 2.99 2.89 3d1oA1 LYS 312 HE3 0.22 0.03 -0.11 -0.04 2.99 3.09 3d1oA1 ILE 313 H 0.12 0.39 -0.30 -0.55 8.25 7.91 3d1oA1 ILE 313 HA 0.07 0.18 0.39 -0.75 4.18 4.06 3d1oA1 ILE 313 HB 0.06 0.09 0.16 -0.04 1.89 2.15 3d1oA1 ILE 313 HG12 0.18 0.08 -0.36 -0.04 1.49 1.35 3d1oA1 ILE 313 HG13 0.29 0.04 -0.03 -0.04 1.21 1.47 3d1oA1 ILE 313 HG23 0.02 -0.03 -0.16 -0.04 0.93 0.71 3d1oA1 ILE 313 HD13 0.10 -0.05 -0.08 -0.04 0.88 0.81 3d1oA1 VAL 314 H -0.07 0.47 -0.12 -0.55 8.24 7.98 3d1oA1 VAL 314 HA -0.06 0.04 0.45 -0.75 4.13 3.81 3d1oA1 VAL 314 HB -0.11 0.05 0.18 -0.04 2.12 2.20 3d1oA1 VAL 314 HG13 -0.08 -0.02 -0.19 -0.04 0.97 0.64 3d1oA1 VAL 314 HG23 -0.02 -0.01 0.08 -0.04 0.95 0.95 3d1oA1 MET 315 H -0.42 0.61 -0.11 -0.55 8.47 8.01 3d1oA1 MET 315 HA -0.33 0.02 0.43 -0.75 4.52 3.89 3d1oA1 MET 315 HB2 -1.80 0.06 0.11 -0.04 2.15 0.47 3d1oA1 MET 315 HB3 -2.24 -0.01 0.02 -0.04 2.03 -0.24 3d1oA1 MET 315 HG2 -0.47 0.15 0.03 -0.04 2.63 2.29 3d1oA1 MET 315 HG3 -0.73 -0.05 0.00 -0.04 2.56 1.74 3d1oA1 MET 315 HE3 0.23 0.01 -0.01 -0.04 2.10 2.28 3d1oA1 ILE 316 H -0.51 0.61 -0.16 -0.55 8.25 7.64 3d1oA1 ILE 316 HA -0.25 -0.00 0.44 -0.75 4.18 3.61 3d1oA1 ILE 316 HB -0.14 0.21 0.23 -0.04 1.89 2.15 3d1oA1 ILE 316 HG12 -0.39 0.09 0.10 -0.04 1.49 1.25 3d1oA1 ILE 316 HG13 -0.23 0.03 0.05 -0.04 1.21 1.01 3d1oA1 ILE 316 HG23 -0.05 -0.02 -0.16 -0.04 0.93 0.66 3d1oA1 ILE 316 HD13 -0.24 -0.03 0.01 -0.04 0.88 0.57 3d1oA1 GLU 317 H -0.10 0.43 -0.16 -0.55 8.60 8.23 3d1oA1 GLU 317 HA 0.05 -0.01 0.46 -0.75 4.29 4.04 3d1oA1 GLU 317 HB2 -0.01 0.19 0.23 -0.04 2.09 2.46 3d1oA1 GLU 317 HB3 0.05 -0.03 0.02 -0.04 1.99 1.99 3d1oA1 GLU 317 HG2 -0.01 -0.06 0.07 -0.04 2.34 2.29 3d1oA1 GLU 317 HG3 -0.03 -0.00 0.08 -0.04 2.34 2.34 3d1oA1 GLN 318 H 0.02 0.48 -0.10 -0.55 8.47 8.33 3d1oA1 GLN 318 HA 0.28 0.03 0.40 -0.75 4.36 4.31 3d1oA1 GLN 318 HB2 0.12 0.05 0.15 -0.04 2.15 2.42 3d1oA1 GLN 318 HB3 0.31 0.05 0.12 -0.04 2.02 2.46 3d1oA1 GLN 318 HG2 0.22 -0.05 0.01 -0.04 2.40 2.54 3d1oA1 GLN 318 HG3 0.67 -0.03 -0.03 -0.04 2.39 2.97 3d1oA1 GLN 318 HE21 0.05 -0.03 -0.15 -0.04 6.97 6.79 3d1oA1 GLN 318 HE22 0.02 0.40 0.03 -0.04 7.69 8.09 3d1oA1 PHE 319 H 0.21 0.57 -0.25 -0.55 8.34 8.31 3d1oA1 PHE 319 HA 0.05 0.01 0.46 -0.75 4.62 4.39 3d1oA1 PHE 319 HB2 -0.21 0.01 0.08 -0.04 3.15 2.99 3d1oA1 PHE 319 HB3 -0.07 0.11 0.11 -0.04 3.06 3.17 3d1oA1 PHE 319 HD2 -0.99 0.01 -0.11 -0.04 7.28 6.15 3d1oA1 PHE 319 HE2 -0.44 0.04 -0.02 -0.04 7.38 6.91 3d1oA1 PHE 319 HZ -0.22 0.04 -0.06 -0.04 7.32 7.05 3d1oA1 TYR 320 H 0.25 0.54 -0.08 -0.55 8.29 8.46 3d1oA1 TYR 320 HA -0.04 0.04 0.45 -0.75 4.56 4.26 3d1oA1 TYR 320 HB2 0.04 0.02 0.14 -0.04 3.06 3.22 3d1oA1 TYR 320 HB3 0.02 0.13 0.22 -0.04 2.98 3.31 3d1oA1 TYR 320 HD2 0.01 0.04 -0.04 -0.04 7.15 7.12 3d1oA1 TYR 320 HE2 0.00 0.13 -0.02 -0.04 6.85 6.92 3d1oA1 ARG 321 H 0.16 0.54 -0.20 -0.55 8.46 8.41 3d1oA1 ARG 321 HA -0.08 -0.02 0.40 -0.75 4.34 3.89 3d1oA1 ARG 321 HB2 0.19 -0.01 0.10 -0.04 1.90 2.15 3d1oA1 ARG 321 HB3 0.28 0.19 0.16 -0.04 1.80 2.39 3d1oA1 ARG 321 HG2 0.36 0.02 -0.19 -0.04 1.67 1.82 3d1oA1 ARG 321 HG3 0.15 -0.06 0.04 -0.04 1.67 1.75 3d1oA1 ARG 321 HD2 0.20 -0.05 -0.01 -0.04 3.22 3.32 3d1oA1 ARG 321 HD3 0.39 0.04 -0.01 -0.04 3.22 3.60 3d1oA1 TYR 322 H -0.17 0.46 -0.19 -0.55 8.29 7.84 3d1oA1 TYR 322 HA -1.61 -0.00 0.36 -0.75 4.56 2.55 3d1oA1 TYR 322 HB2 -0.69 0.00 0.09 -0.04 3.06 2.42 3d1oA1 TYR 322 HB3 -0.61 0.14 0.19 -0.04 2.98 2.66 3d1oA1 TYR 322 HD2 -1.22 0.04 -0.11 -0.04 7.15 5.82 3d1oA1 TYR 322 HE2 -0.11 0.06 -0.16 -0.04 6.85 6.60 3d1oA1 VAL 323 H -0.50 0.60 -0.16 -0.55 8.24 7.63 3d1oA1 VAL 323 HA -0.32 -0.02 0.37 -0.75 4.13 3.41 3d1oA1 VAL 323 HB -0.37 0.12 0.15 -0.04 2.12 1.98 3d1oA1 VAL 323 HG13 -0.13 0.03 -0.19 -0.04 0.97 0.63 3d1oA1 VAL 323 HG23 -0.51 0.01 -0.05 -0.04 0.95 0.36 3d1oA1 GLN 324 H -0.45 0.54 -0.07 -0.55 8.47 7.94 3d1oA1 GLN 324 HA -0.29 0.05 0.42 -0.75 4.36 3.79 3d1oA1 GLN 324 HB2 -0.27 0.06 0.16 -0.04 2.15 2.05 3d1oA1 GLN 324 HB3 -0.21 -0.08 0.06 -0.04 2.02 1.76 3d1oA1 GLN 324 HG2 -0.97 0.24 0.07 -0.04 2.40 1.70 3d1oA1 GLN 324 HG3 -0.50 -0.12 0.01 -0.04 2.39 1.74 3d1oA1 GLN 324 HE21 -0.20 0.41 0.14 -0.04 6.97 7.27 3d1oA1 GLN 324 HE22 -0.78 -0.05 0.03 -0.04 7.69 6.85 3d1oA1 GLU 325 H -0.38 0.58 -0.16 -0.55 8.60 8.10 3d1oA1 GLU 325 HA -0.16 0.09 0.60 -0.75 4.29 4.06 3d1oA1 GLU 325 HB2 -0.22 0.14 0.09 -0.04 2.09 2.06 3d1oA1 GLU 325 HB3 -0.02 -0.07 0.10 -0.04 1.99 1.96 3d1oA1 GLU 325 HG2 0.00 -0.05 0.01 -0.04 2.34 2.26 3d1oA1 GLU 325 HG3 -0.06 -0.03 -0.05 -0.04 2.34 2.17 3d1oA1 ASN 326 H -0.56 0.41 -0.22 -0.55 8.53 7.61 3d1oA1 ASN 326 HA -0.35 0.16 1.05 -0.75 4.76 4.86 3d1oA1 ASN 326 HB2 -1.05 0.24 0.06 -0.04 2.88 2.09 3d1oA1 ASN 326 HB3 -0.46 -0.18 0.13 -0.04 2.79 2.24 3d1oA1 ASN 326 HD21 -1.24 -0.05 -0.11 -0.04 7.03 5.59 3d1oA1 ASN 326 HD22 -1.27 0.40 0.03 -0.04 7.74 6.86 3d1oA1 ARG 327 H -0.49 0.38 -0.02 -0.55 8.46 7.79 3d1oA1 ARG 327 HA -1.36 0.06 0.47 -0.75 4.34 2.75 3d1oA1 ARG 327 HB2 -0.24 -0.02 0.05 -0.04 1.90 1.65 3d1oA1 ARG 327 HB3 -0.27 0.10 0.16 -0.04 1.80 1.75 3d1oA1 ARG 327 HG2 -0.30 0.34 0.27 -0.04 1.67 1.94 3d1oA1 ARG 327 HG3 -0.24 -0.18 0.11 -0.04 1.67 1.33 3d1oA1 ARG 327 HD2 -0.15 0.05 -0.00 -0.04 3.22 3.07 3d1oA1 ARG 327 HD3 -0.15 -0.03 0.05 -0.04 3.22 3.05 3d1oA1 ALA 328 H -0.27 0.18 -0.14 -0.55 8.40 7.63 3d1oA1 ALA 328 HA -0.14 0.09 0.31 -0.75 4.34 3.84 3d1oA1 ALA 328 HB3 -0.12 0.01 0.05 -0.04 1.41 1.31 3d1oA1 ASP 329 H -0.23 0.14 -0.40 -0.55 8.40 7.36 3d1oA1 ASP 329 HA -0.09 0.25 0.92 -0.75 4.63 4.97 3d1oA1 ASP 329 HB2 -0.05 0.01 0.14 -0.04 2.71 2.77 3d1oA1 ASP 329 HB3 -0.08 -0.01 -0.02 -0.04 2.70 2.55 3d1oA1 GLY 330 H -0.27 0.55 -0.39 -0.55 8.43 7.78 3d1oA1 GLY 330 HA2 -0.13 0.10 0.32 -0.51 4.01 3.80 3d1oA1 GLY 330 HA3 -0.04 0.04 0.42 -0.51 4.01 3.93 3d1oA1 TYR 331 H -0.53 0.50 0.02 -0.55 8.29 7.73 3d1oA1 TYR 331 HA -0.10 -0.01 0.27 -0.75 4.56 3.97 3d1oA1 TYR 331 HB2 0.02 0.19 -0.15 -0.04 3.06 3.08 3d1oA1 TYR 331 HB3 0.08 -0.07 0.04 -0.04 2.98 2.99 3d1oA1 TYR 331 HD2 -0.21 0.03 -0.20 -0.04 7.15 6.72 3d1oA1 TYR 331 HE2 -0.29 0.03 -0.05 -0.04 6.85 6.49 3d1oA1 GLN 332 H -0.00 0.07 -0.24 -0.55 8.47 7.76 3d1oA1 GLN 332 HA 0.08 0.13 0.35 -0.75 4.36 4.16 3d1oA1 GLN 332 HB2 0.03 -0.08 0.05 -0.04 2.15 2.11 3d1oA1 GLN 332 HB3 0.05 -0.05 0.01 -0.04 2.02 1.99 3d1oA1 GLN 332 HG2 -0.00 0.29 0.00 -0.04 2.40 2.66 3d1oA1 GLN 332 HG3 0.01 -0.08 0.03 -0.04 2.39 2.31 3d1oA1 GLN 332 HE21 0.03 -0.08 -0.01 -0.04 6.97 6.87 3d1oA1 GLN 332 HE22 0.01 0.31 0.02 -0.04 7.69 7.99 3d1oA1 THR 333 H 0.12 0.02 -0.28 -0.55 8.28 7.59 3d1oA1 THR 333 HA 0.16 0.15 0.62 -0.75 4.39 4.56 3d1oA1 THR 333 HB 0.28 -0.00 0.04 -0.04 4.32 4.60 3d1oA1 THR 333 HG23 0.31 0.02 -0.12 -0.04 1.22 1.39 3d1oA1 PRO 334 HA 0.24 0.17 0.41 -0.51 4.44 4.75 3d1oA1 PRO 334 HB2 0.14 -0.27 0.03 -0.04 2.28 2.14 3d1oA1 PRO 334 HB3 0.15 0.03 0.13 -0.04 2.02 2.29 3d1oA1 PRO 334 HG2 0.11 0.00 0.09 -0.04 2.03 2.19 3d1oA1 PRO 334 HG3 0.13 0.18 0.08 -0.04 2.03 2.38 3d1oA1 PRO 334 HD2 0.15 -0.02 0.20 -0.04 3.68 3.96 3d1oA1 PRO 334 HD3 0.14 0.42 0.34 -0.04 3.65 4.51 3d1oA1 TRP 335 H 0.23 0.19 0.13 -0.55 7.97 7.97 3d1oA1 TRP 335 HA -0.66 0.17 0.39 -0.75 4.62 3.76 3d1oA1 TRP 335 HB2 -0.60 0.13 0.05 -0.04 3.23 2.77 3d1oA1 TRP 335 HB3 -0.10 -0.07 0.08 -0.04 3.23 3.10 3d1oA1 TRP 335 HD1 0.05 -0.01 0.00 -0.04 7.22 7.22 3d1oA1 TRP 335 HE1 0.18 0.00 -0.17 -0.04 10.20 10.18 3d1oA1 TRP 335 HE3 -0.91 0.03 -0.00 -0.04 7.59 6.67 3d1oA1 TRP 335 HZ2 0.47 0.01 -0.08 -0.04 7.44 7.79 3d1oA1 TRP 335 HZ3 0.09 0.15 -0.14 -0.04 7.13 7.18 3d1oA1 TRP 335 HH2 0.24 0.00 -0.18 -0.04 7.19 7.22 3d1oA1 SER 336 H 0.16 0.09 -0.13 -0.55 8.46 8.03 3d1oA1 SER 336 HA -0.31 0.07 0.28 -0.75 4.49 3.77 3d1oA1 SER 336 HB2 -0.00 0.05 -0.04 -0.04 3.95 3.92 3d1oA1 SER 336 HB3 0.09 -0.03 -0.01 -0.04 3.93 3.94 3d1oA1 VAL 337 H 0.08 0.07 -0.33 -0.55 8.24 7.50 3d1oA1 VAL 337 HA 0.02 0.06 0.41 -0.75 4.13 3.86 3d1oA1 VAL 337 HB 0.15 0.12 0.05 -0.04 2.12 2.40 3d1oA1 VAL 337 HG13 0.08 0.01 -0.11 -0.04 0.97 0.92 3d1oA1 VAL 337 HG23 0.07 -0.02 0.01 -0.04 0.95 0.97 3d1oA1 TRP 338 H 0.30 0.60 -0.17 -0.55 7.97 8.15 3d1oA1 TRP 338 HA 0.13 0.02 0.32 -0.75 4.62 4.34 3d1oA1 TRP 338 HB2 0.26 0.05 -0.03 -0.04 3.23 3.47 3d1oA1 TRP 338 HB3 0.08 0.04 0.06 -0.04 3.23 3.36 3d1oA1 TRP 338 HD1 0.01 -0.03 -0.05 -0.04 7.22 7.10 3d1oA1 TRP 338 HE1 -0.47 0.00 -0.07 -0.04 10.20 9.62 3d1oA1 TRP 338 HE3 -0.20 0.01 -0.29 -0.04 7.59 7.06 3d1oA1 TRP 338 HZ2 -0.23 -0.01 -0.13 -0.04 7.44 7.03 3d1oA1 TRP 338 HZ3 0.11 -0.02 -0.06 -0.04 7.13 7.12 3d1oA1 TRP 338 HH2 0.05 -0.03 -0.06 -0.04 7.19 7.11 3d1oA1 LEU 339 H -0.13 0.67 -0.21 -0.55 8.37 8.15 3d1oA1 LEU 339 HA -0.27 0.12 0.25 -0.75 4.35 3.70 3d1oA1 LEU 339 HB2 -1.33 0.01 0.03 -0.04 1.64 0.30 3d1oA1 LEU 339 HB3 -0.52 0.02 0.05 -0.04 1.64 1.15 3d1oA1 LEU 339 HG -0.25 -0.01 -0.18 -0.04 1.64 1.16 3d1oA1 LEU 339 HD13 -0.24 0.02 -0.00 -0.04 0.93 0.67 3d1oA1 LEU 339 HD23 -0.36 -0.03 -0.06 -0.04 0.89 0.41 3d1oA1 LYS 340 H -0.14 0.41 -0.24 -0.55 8.42 7.90 3d1oA1 LYS 340 HA -0.13 0.01 0.44 -0.75 4.32 3.88 3d1oA1 LYS 340 HB2 -0.07 0.10 0.15 -0.04 1.87 2.01 3d1oA1 LYS 340 HB3 -0.07 -0.04 0.02 -0.04 1.79 1.66 3d1oA1 LYS 340 HG2 -0.07 -0.03 0.03 -0.04 1.46 1.35 3d1oA1 LYS 340 HG3 -0.09 0.07 0.06 -0.04 1.46 1.46 3d1oA1 LYS 340 HD2 -0.04 0.00 0.01 -0.04 1.69 1.62 3d1oA1 LYS 340 HD3 -0.03 -0.06 -0.00 -0.04 1.68 1.55 3d1oA1 LYS 340 HE2 -0.03 0.02 -0.10 -0.04 2.99 2.85 3d1oA1 LYS 340 HE3 -0.02 0.03 -0.02 -0.04 2.99 2.93 3d1oA1 SER 341 H -0.15 0.37 -0.31 -0.55 8.46 7.83 3d1oA1 SER 341 HA -0.23 0.07 0.67 -0.75 4.49 4.24 3d1oA1 SER 341 HB2 -0.33 -0.07 0.10 -0.04 3.95 3.61 3d1oA1 SER 341 HB3 -0.13 -0.07 0.04 -0.04 3.93 3.72 3d1oA1 HIS 342 H -0.36 0.30 -0.41 -0.55 8.41 7.38 3d1oA1 HIS 342 HA -0.38 0.12 0.78 -0.75 4.63 4.40 3d1oA1 HIS 342 HB2 -1.88 -0.02 0.09 -0.04 3.26 1.41 3d1oA1 HIS 342 HB3 -0.74 -0.07 0.06 -0.04 3.20 2.42 3d1oA1 HIS 342 HD2 -0.25 -0.04 -0.03 -0.04 6.97 6.60 3d1oA1 HIS 342 HE1 -0.29 -0.06 -0.07 -0.04 7.75 7.28 3d1oA1 PRO 343 HA -0.12 -0.00 0.46 -0.51 4.44 4.26 3d1oA1 PRO 343 HB2 -0.07 -0.02 0.01 -0.04 2.28 2.16 3d1oA1 PRO 343 HB3 -0.07 -0.08 0.12 -0.04 2.02 1.94 3d1oA1 PRO 343 HG2 -0.10 -0.05 0.03 -0.04 2.03 1.87 3d1oA1 PRO 343 HG3 -0.13 0.17 0.05 -0.04 2.03 2.08 3d1oA1 PRO 343 HD2 -0.16 0.02 0.02 -0.04 3.68 3.52 3d1oA1 PRO 343 HD3 -0.23 0.19 -0.57 -0.04 3.65 3.00 3d1oA1 ALA 344 H -0.06 0.06 0.18 -0.55 8.40 8.04 3d1oA1 ALA 344 HA 0.00 0.15 0.58 -0.75 4.34 4.31 3d1oA1 ALA 344 HB3 -0.03 -0.02 -0.00 -0.04 1.41 1.32 3d1oA1 LYS 345 H -0.00 0.21 0.16 -0.55 8.42 8.23 3d1oA1 LYS 345 HA -0.00 0.12 0.93 -0.75 4.32 4.62 3d1oA1 LYS 345 HB2 0.00 -0.02 0.09 -0.04 1.87 1.90 3d1oA1 LYS 345 HB3 0.00 0.06 -0.01 -0.04 1.79 1.80 3d1oA1 LYS 345 HG2 -0.01 0.11 -0.24 -0.04 1.46 1.28 3d1oA1 LYS 345 HG3 -0.01 -0.02 -0.05 -0.04 1.46 1.34 3d1oA1 LYS 345 HD2 -0.01 -0.07 -0.00 -0.04 1.69 1.57 3d1oA1 LYS 345 HD3 -0.01 0.13 -0.02 -0.04 1.68 1.73 3d1oA1 LYS 345 HE2 -0.04 0.17 -0.15 -0.04 2.99 2.93 3d1oA1 LYS 345 HE3 -0.03 -0.05 -0.05 -0.04 2.99 2.82 3d1oA1 ALA 346 H 0.03 0.11 0.04 -0.55 8.40 8.03 3d1oA1 ALA 346 HA 0.02 0.08 0.22 -0.75 4.34 3.91 3d1oA1 ALA 346 HB3 0.08 0.02 0.07 -0.04 1.41 1.54