============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 68 rings ring int. center anis. iso. HIS 3 0.900 103.512 48.864 77.344 -99.200 -91.000 PHE 6 1.000 103.486 55.280 80.150 -99.200 -91.000 HIS 23 0.900 98.419 71.421 70.089 -99.200 -91.000 TYR 28 0.840 100.472 72.109 65.733 -99.200 -91.000 PHE 33 1.000 100.096 76.068 69.287 -99.200 -91.000 TYR 38 0.840 105.598 85.596 75.988 -99.200 -91.000 PHE 49 1.000 91.892 93.605 75.897 -99.200 -91.000 HIS 50 0.900 94.407 101.000 73.623 -99.200 -91.000 TYR 51 0.840 97.010 94.687 79.800 -99.200 -91.000 PHE 58 1.000 106.510 91.821 80.222 -99.200 -91.000 PHE 60 1.000 107.910 81.260 75.513 -99.200 -91.000 PHE 62 1.000 108.333 74.973 76.469 -99.200 -91.000 TYR 84 0.840 93.694 63.264 97.959 -99.200 -91.000 TYR 91 0.840 107.771 80.400 92.129 -99.200 -91.000 HIS 92 0.900 101.676 88.579 93.890 -99.200 -91.000 PHE 99 1.000 104.505 75.212 104.727 -99.200 -91.000 TYR 106 0.840 96.670 80.835 98.532 -99.200 -91.000 TYR 110 0.840 94.736 70.048 102.427 -99.200 -91.000 TYR 118 0.840 91.990 78.987 94.046 -99.200 -91.000 PHE 124 1.000 94.416 78.468 76.536 -99.200 -91.000 PHE 128 1.000 95.978 82.713 81.111 -99.200 -91.000 TYR 132 0.840 97.844 86.166 86.057 -99.200 -91.000 TYR 148 0.840 97.614 91.336 91.733 -99.200 -91.000 TYR 157 0.840 88.333 89.477 73.888 -99.200 -91.000 HIS 163 0.900 94.086 79.301 70.209 -99.200 -91.000 TYR 179 0.840 105.159 78.256 64.185 -99.200 -91.000 HIS 192 0.900 98.357 47.085 62.310 -99.200 -91.000 PHE 193 1.000 94.815 50.792 66.208 -99.200 -91.000 TYR 196 0.840 94.085 44.102 62.745 -99.200 -91.000 PHE 201 1.000 85.022 59.955 65.989 -99.200 -91.000 TYR 208 0.840 87.015 70.054 54.861 -99.200 -91.000 TYR 210 0.840 94.655 75.700 60.346 -99.200 -91.000 TYR 217 0.840 103.628 70.167 56.300 -99.200 -91.000 PHE 222 1.000 104.621 61.106 56.484 -99.200 -91.000 HIS 228 0.900 93.234 61.142 46.648 -99.200 -91.000 TRP 229 1.040 93.691 64.634 53.279 -99.200 -91.000 TRP6 229 1.020 91.758 65.067 54.572 -99.200 -91.000 PHE 233 1.000 91.565 60.998 59.262 -99.200 -91.000 PHE 235 1.000 80.674 59.375 60.419 -99.200 -91.000 PHE 245 1.000 81.222 66.335 69.186 -99.200 -91.000 PHE 246 1.000 84.399 65.440 73.583 -99.200 -91.000 TYR 247 0.840 79.977 69.741 78.477 -99.200 -91.000 PHE 252 1.000 77.131 66.249 64.549 -99.200 -91.000 HIS 265 0.900 66.935 69.585 57.279 -99.200 -91.000 TYR 273 0.840 77.998 65.130 58.909 -99.200 -91.000 PHE 281 1.000 80.246 60.268 65.627 -99.200 -91.000 TYR 294 0.840 88.375 63.272 72.005 -99.200 -91.000 HIS 298 0.900 96.859 70.156 75.991 -99.200 -91.000 TYR 300 0.840 89.595 73.686 75.595 -99.200 -91.000 TRP 312 1.040 82.894 59.465 73.460 -99.200 -91.000 TRP6 312 1.020 81.735 60.056 71.493 -99.200 -91.000 TYR 351 0.840 117.630 59.841 119.031 -99.200 -91.000 TYR 366 0.840 121.784 53.846 127.896 -99.200 -91.000 HIS 371 0.900 125.923 65.871 121.793 -99.200 -91.000 PHE 394 1.000 119.961 64.180 87.161 -99.200 -91.000 TYR 395 0.840 113.046 65.068 87.920 -99.200 -91.000 TRP 399 1.040 106.828 76.336 87.977 -99.200 -91.000 TRP6 399 1.020 105.170 77.285 89.372 -99.200 -91.000 PHE 403 1.000 102.164 62.782 84.430 -99.200 -91.000 TYR 411 0.840 93.759 69.632 90.098 -99.200 -91.000 PHE 412 1.000 98.585 66.784 83.379 -99.200 -91.000 TYR 414 0.840 91.756 64.352 90.649 -99.200 -91.000 PHE 419 1.000 89.564 63.222 79.727 -99.200 -91.000 TYR 423 0.840 99.177 57.999 81.676 -99.200 -91.000 HIS 432 0.900 101.003 49.100 72.426 -99.200 -91.000 TYR 436 0.840 90.935 42.868 78.277 -99.200 -91.000 PHE 437 1.000 96.431 49.116 75.226 -99.200 -91.000 HIS 446 0.900 93.708 47.975 103.779 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bdeA1 ASP 2 HA 0.06 -0.01 0.16 -0.75 4.63 4.09 2bdeA1 ASP 2 HB2 0.06 0.01 0.09 -0.04 2.71 2.84 2bdeA1 ASP 2 HB3 0.06 0.04 0.06 -0.04 2.70 2.82 2bdeA1 THR 3 H 0.10 0.10 0.05 -0.55 8.28 7.98 2bdeA1 THR 3 HA 0.06 0.21 0.78 -0.75 4.39 4.68 2bdeA1 THR 3 HB 0.04 -0.02 0.03 -0.04 4.32 4.33 2bdeA1 THR 3 HG23 0.06 -0.01 -0.02 -0.04 1.22 1.21 2bdeA1 HIS 4 H 0.18 0.16 -0.31 -0.55 8.41 7.89 2bdeA1 HIS 4 HA -0.03 0.21 0.85 -0.75 4.63 4.90 2bdeA1 HIS 4 HB2 -0.03 -0.04 -0.04 -0.04 3.26 3.11 2bdeA1 HIS 4 HB3 -0.24 0.08 -0.12 -0.04 3.20 2.87 2bdeA1 HIS 4 HD2 0.01 0.04 0.02 -0.04 6.97 7.00 2bdeA1 HIS 4 HE1 0.17 0.07 0.07 -0.04 7.75 8.01 2bdeA1 LYS 5 H -0.97 0.04 0.12 -0.55 8.42 7.05 2bdeA1 LYS 5 HA -0.26 0.22 0.92 -0.75 4.32 4.45 2bdeA1 LYS 5 HB2 -0.05 0.02 0.06 -0.04 1.87 1.85 2bdeA1 LYS 5 HB3 -0.10 -0.06 -0.02 -0.04 1.79 1.57 2bdeA1 LYS 5 HG2 -0.26 -0.02 -0.16 -0.04 1.46 0.97 2bdeA1 LYS 5 HG3 -0.17 0.03 -0.04 -0.04 1.46 1.25 2bdeA1 LYS 5 HD2 -0.08 -0.08 -0.01 -0.04 1.69 1.47 2bdeA1 LYS 5 HD3 -0.11 0.18 -0.11 -0.04 1.68 1.60 2bdeA1 LYS 5 HE2 -0.09 -0.02 -0.06 -0.04 2.99 2.77 2bdeA1 LYS 5 HE3 -0.05 -0.04 -0.06 -0.04 2.99 2.80 2bdeA1 VAL 6 H -0.12 0.03 0.09 -0.55 8.24 7.68 2bdeA1 VAL 6 HA -0.45 0.24 0.91 -0.75 4.13 4.07 2bdeA1 VAL 6 HB -0.13 -0.03 0.09 -0.04 2.12 2.01 2bdeA1 VAL 6 HG13 -0.83 0.00 -0.26 -0.04 0.97 -0.16 2bdeA1 VAL 6 HG23 -0.22 0.01 -0.23 -0.04 0.95 0.46 2bdeA1 PHE 7 H -0.62 0.65 0.19 -0.55 8.34 8.01 2bdeA1 PHE 7 HA -0.19 0.05 0.70 -0.75 4.62 4.42 2bdeA1 PHE 7 HB2 -1.75 0.01 0.12 -0.04 3.15 1.49 2bdeA1 PHE 7 HB3 -0.49 -0.00 -0.01 -0.04 3.06 2.51 2bdeA1 PHE 7 HD2 -0.40 0.04 0.01 -0.04 7.28 6.88 2bdeA1 PHE 7 HE2 -0.08 0.07 -0.05 -0.04 7.38 7.28 2bdeA1 PHE 7 HZ -0.06 0.07 -0.09 -0.04 7.32 7.20 2bdeA1 VAL 8 H -0.00 0.14 0.17 -0.55 8.24 8.00 2bdeA1 VAL 8 HA -0.04 0.20 1.00 -0.75 4.13 4.53 2bdeA1 VAL 8 HB 0.02 -0.05 0.06 -0.04 2.12 2.11 2bdeA1 VAL 8 HG13 0.01 0.00 -0.63 -0.04 0.97 0.32 2bdeA1 VAL 8 HG23 -0.01 0.02 -0.13 -0.04 0.95 0.79 2bdeA1 ASN 9 H 0.03 0.81 0.30 -0.55 8.53 9.13 2bdeA1 ASN 9 HA 0.05 0.08 0.91 -0.75 4.76 5.05 2bdeA1 ASN 9 HB2 0.04 0.16 0.08 -0.04 2.88 3.11 2bdeA1 ASN 9 HB3 -0.01 0.06 0.07 -0.04 2.79 2.87 2bdeA1 ASN 9 HD21 -0.15 -0.18 -0.23 -0.04 7.03 6.43 2bdeA1 ASN 9 HD22 -0.08 0.37 -0.14 -0.04 7.74 7.85 2bdeA1 ARG 10 H -0.01 0.56 0.36 -0.55 8.46 8.83 2bdeA1 ARG 10 HA -0.00 0.08 0.86 -0.75 4.34 4.53 2bdeA1 ARG 10 HB2 -0.04 -0.05 0.10 -0.04 1.90 1.87 2bdeA1 ARG 10 HB3 -0.02 0.04 0.05 -0.04 1.80 1.82 2bdeA1 ARG 10 HG2 -0.01 -0.03 0.05 -0.04 1.67 1.64 2bdeA1 ARG 10 HG3 -0.03 0.07 -0.31 -0.04 1.67 1.36 2bdeA1 ARG 10 HD2 -0.03 -0.03 -0.00 -0.04 3.22 3.12 2bdeA1 ARG 10 HD3 -0.03 -0.04 -0.02 -0.04 3.22 3.08 2bdeA1 ILE 11 H 0.00 0.04 0.12 -0.55 8.25 7.86 2bdeA1 ILE 11 HA -0.02 0.25 0.44 -0.75 4.18 4.10 2bdeA1 ILE 11 HB 0.01 -0.04 0.12 -0.04 1.89 1.93 2bdeA1 ILE 11 HG12 0.09 -0.00 0.14 -0.04 1.49 1.68 2bdeA1 ILE 11 HG13 0.04 -0.06 0.11 -0.04 1.21 1.26 2bdeA1 ILE 11 HG23 -0.11 0.01 -0.16 -0.04 0.93 0.63 2bdeA1 ILE 11 HD13 0.10 -0.00 0.03 -0.04 0.88 0.97 2bdeA1 ILE 12 H -0.15 0.56 0.25 -0.55 8.25 8.36 2bdeA1 ILE 12 HA -0.11 0.04 0.57 -0.75 4.18 3.92 2bdeA1 ILE 12 HB -0.05 0.10 -0.07 -0.04 1.89 1.83 2bdeA1 ILE 12 HG12 -0.00 0.02 -0.24 -0.04 1.49 1.22 2bdeA1 ILE 12 HG13 -0.03 0.02 0.06 -0.04 1.21 1.22 2bdeA1 ILE 12 HG23 0.01 -0.01 0.00 -0.04 0.93 0.89 2bdeA1 ILE 12 HD13 -0.03 -0.02 -0.10 -0.04 0.88 0.70 2bdeA1 ASN 13 H -0.16 0.17 0.10 -0.55 8.53 8.08 2bdeA1 ASN 13 HA -0.34 0.18 0.79 -0.75 4.76 4.64 2bdeA1 ASN 13 HB2 -0.28 -0.06 0.02 -0.04 2.88 2.51 2bdeA1 ASN 13 HB3 -0.04 -0.03 0.08 -0.04 2.79 2.76 2bdeA1 ASN 13 HD21 0.18 0.02 -0.08 -0.04 7.03 7.11 2bdeA1 ASN 13 HD22 0.19 -0.06 -0.06 -0.04 7.74 7.77 2bdeA1 ARG 15 HA 0.03 0.10 0.32 -0.75 4.34 4.03 2bdeA1 ARG 15 HB2 0.06 -0.11 -0.13 -0.04 1.90 1.68 2bdeA1 ARG 15 HB3 0.04 -0.03 -0.01 -0.04 1.80 1.77 2bdeA1 ARG 15 HG2 0.02 0.08 -0.05 -0.04 1.67 1.68 2bdeA1 ARG 15 HG3 0.05 0.02 0.02 -0.04 1.67 1.72 2bdeA1 ARG 15 HD2 0.07 -0.06 -0.06 -0.04 3.22 3.13 2bdeA1 ARG 15 HD3 0.03 -0.01 -0.04 -0.04 3.22 3.16 2bdeA1 LYS 16 H 0.03 0.39 -0.33 -0.55 8.42 7.95 2bdeA1 LYS 16 HA 0.04 0.05 0.57 -0.75 4.32 4.22 2bdeA1 LYS 16 HB2 0.02 0.03 0.14 -0.04 1.87 2.02 2bdeA1 LYS 16 HB3 0.03 0.01 0.02 -0.04 1.79 1.81 2bdeA1 LYS 16 HG2 0.04 -0.08 0.02 -0.04 1.46 1.40 2bdeA1 LYS 16 HG3 0.04 -0.01 0.08 -0.04 1.46 1.52 2bdeA1 LYS 16 HD2 0.05 0.07 -0.14 -0.04 1.69 1.63 2bdeA1 LYS 16 HD3 0.06 -0.02 -0.07 -0.04 1.68 1.61 2bdeA1 LYS 16 HE2 0.05 -0.04 -0.02 -0.04 2.99 2.94 2bdeA1 LYS 16 HE3 0.04 -0.01 -0.01 -0.04 2.99 2.97 2bdeA1 ILE 17 H 0.04 0.26 -0.04 -0.55 8.25 7.96 2bdeA1 ILE 17 HA 0.04 0.01 0.56 -0.75 4.18 4.04 2bdeA1 ILE 17 HB 0.07 0.07 -0.03 -0.04 1.89 1.96 2bdeA1 ILE 17 HG12 0.03 0.16 -0.01 -0.04 1.49 1.63 2bdeA1 ILE 17 HG13 0.04 -0.08 -0.12 -0.04 1.21 1.00 2bdeA1 ILE 17 HG23 0.04 -0.05 -0.25 -0.04 0.93 0.63 2bdeA1 ILE 17 HD13 0.01 -0.03 -0.19 -0.04 0.88 0.63 2bdeA1 LYS 18 H 0.05 0.47 0.42 -0.55 8.42 8.80 2bdeA1 LYS 18 HA 0.08 0.22 0.83 -0.75 4.32 4.70 2bdeA1 LYS 18 HB2 0.05 0.01 0.20 -0.04 1.87 2.09 2bdeA1 LYS 18 HB3 0.06 -0.05 0.17 -0.04 1.79 1.93 2bdeA1 LYS 18 HG2 0.05 -0.01 0.04 -0.04 1.46 1.50 2bdeA1 LYS 18 HG3 0.05 0.11 -0.24 -0.04 1.46 1.35 2bdeA1 LYS 18 HD2 0.04 -0.02 0.07 -0.04 1.69 1.74 2bdeA1 LYS 18 HD3 0.04 -0.05 0.13 -0.04 1.68 1.76 2bdeA1 LYS 18 HE2 0.04 0.02 0.06 -0.04 2.99 3.07 2bdeA1 LYS 18 HE3 0.03 -0.01 0.06 -0.04 2.99 3.03 2bdeA1 LEU 19 H 0.07 0.28 0.21 -0.55 8.37 8.38 2bdeA1 LEU 19 HA 0.18 0.32 0.86 -0.75 4.35 4.96 2bdeA1 LEU 19 HB2 0.11 -0.05 0.04 -0.04 1.64 1.70 2bdeA1 LEU 19 HB3 0.33 -0.06 -0.05 -0.04 1.64 1.82 2bdeA1 LEU 19 HG 0.12 0.31 -0.30 -0.04 1.64 1.74 2bdeA1 LEU 19 HD13 0.03 -0.01 -0.13 -0.04 0.93 0.78 2bdeA1 LEU 19 HD23 0.20 -0.01 -0.06 -0.04 0.89 0.98 2bdeA1 ILE 20 H 0.19 0.57 0.28 -0.55 8.25 8.74 2bdeA1 ILE 20 HA -0.05 0.29 1.16 -0.75 4.18 4.83 2bdeA1 ILE 20 HB 0.00 -0.04 0.04 -0.04 1.89 1.84 2bdeA1 ILE 20 HG12 0.01 0.02 -0.15 -0.04 1.49 1.33 2bdeA1 ILE 20 HG13 0.09 -0.05 -0.60 -0.04 1.21 0.60 2bdeA1 ILE 20 HG23 -0.15 -0.02 -0.20 -0.04 0.93 0.51 2bdeA1 ILE 20 HD13 0.08 0.01 -0.18 -0.04 0.88 0.75 2bdeA1 GLY 21 H -0.26 0.87 0.43 -0.55 8.43 8.93 2bdeA1 GLY 21 HA2 -1.62 0.32 0.96 -0.51 4.01 3.16 2bdeA1 GLY 21 HA3 -0.84 -0.05 0.30 -0.51 4.01 2.92 2bdeA1 LEU 22 H -0.39 0.46 0.48 -0.55 8.37 8.37 2bdeA1 LEU 22 HA -0.28 0.27 1.17 -0.75 4.35 4.75 2bdeA1 LEU 22 HB2 -0.12 -0.04 0.07 -0.04 1.64 1.51 2bdeA1 LEU 22 HB3 -0.11 -0.06 0.02 -0.04 1.64 1.45 2bdeA1 LEU 22 HG -0.15 0.08 -0.41 -0.04 1.64 1.11 2bdeA1 LEU 22 HD13 0.02 -0.01 -0.12 -0.04 0.93 0.78 2bdeA1 LEU 22 HD23 -0.17 0.03 -0.12 -0.04 0.89 0.60 2bdeA1 ASP 23 H -0.19 0.45 0.26 -0.55 8.40 8.38 2bdeA1 ASP 23 HA 0.09 0.28 0.60 -0.75 4.63 4.86 2bdeA1 ASP 23 HB2 0.05 0.09 0.22 -0.04 2.71 3.03 2bdeA1 ASP 23 HB3 0.00 -0.11 0.22 -0.04 2.70 2.78 2bdeA1 ASP 25 HA 0.05 -0.00 0.40 -0.75 4.63 4.32 2bdeA1 ASP 25 HB2 0.01 -0.07 0.14 -0.04 2.71 2.75 2bdeA1 ASP 25 HB3 -0.26 0.02 -0.05 -0.04 2.70 2.37 2bdeA1 HIS 26 H -0.01 0.37 0.18 -0.55 8.41 8.40 2bdeA1 HIS 26 HA 0.13 0.01 0.42 -0.75 4.63 4.44 2bdeA1 HIS 26 HB2 0.02 0.21 0.04 -0.04 3.26 3.50 2bdeA1 HIS 26 HB3 0.06 -0.04 0.13 -0.04 3.20 3.31 2bdeA1 HIS 26 HD2 -0.20 0.06 -0.21 -0.04 6.97 6.57 2bdeA1 HIS 26 HE1 -1.59 -0.04 -0.03 -0.04 7.75 6.05 2bdeA1 THR 27 H 0.06 0.24 -0.60 -0.55 8.28 7.43 2bdeA1 THR 27 HA 0.04 0.18 0.98 -0.75 4.39 4.83 2bdeA1 THR 27 HB -0.03 0.43 0.20 -0.04 4.32 4.88 2bdeA1 THR 27 HG23 -0.08 0.02 -0.22 -0.04 1.22 0.90 2bdeA1 LEU 28 H -0.01 0.53 0.14 -0.55 8.37 8.48 2bdeA1 LEU 28 HA -0.02 0.10 0.45 -0.75 4.35 4.12 2bdeA1 LEU 28 HB2 -0.03 0.02 -0.04 -0.04 1.64 1.54 2bdeA1 LEU 28 HB3 -0.04 -0.02 -0.12 -0.04 1.64 1.42 2bdeA1 LEU 28 HG 0.01 -0.01 -0.38 -0.04 1.64 1.21 2bdeA1 LEU 28 HD13 0.08 0.01 -0.03 -0.04 0.93 0.94 2bdeA1 LEU 28 HD23 0.00 0.00 -0.15 -0.04 0.89 0.70 2bdeA1 ILE 29 H -0.01 0.04 -0.15 -0.55 8.25 7.58 2bdeA1 ILE 29 HA -0.05 0.24 0.82 -0.75 4.18 4.43 2bdeA1 ILE 29 HB -0.03 -0.13 0.10 -0.04 1.89 1.79 2bdeA1 ILE 29 HG12 -0.07 0.14 -0.17 -0.04 1.49 1.35 2bdeA1 ILE 29 HG13 -0.06 -0.08 -0.34 -0.04 1.21 0.69 2bdeA1 ILE 29 HG23 -0.26 0.02 -0.15 -0.04 0.93 0.50 2bdeA1 ILE 29 HD13 -0.11 -0.00 -0.18 -0.04 0.88 0.54 2bdeA1 ARG 30 H -0.05 0.26 0.08 -0.55 8.46 8.20 2bdeA1 ARG 30 HA 0.08 0.06 0.52 -0.75 4.34 4.25 2bdeA1 ARG 30 HB2 -0.01 0.17 0.14 -0.04 1.90 2.16 2bdeA1 ARG 30 HB3 0.03 0.01 0.05 -0.04 1.80 1.85 2bdeA1 ARG 30 HG2 0.05 -0.01 0.05 -0.04 1.67 1.72 2bdeA1 ARG 30 HG3 0.03 0.06 -0.14 -0.04 1.67 1.58 2bdeA1 ARG 30 HD2 0.00 -0.10 -0.01 -0.04 3.22 3.07 2bdeA1 ARG 30 HD3 -0.01 0.05 -0.02 -0.04 3.22 3.19 2bdeA1 TYR 31 H 0.21 0.16 0.27 -0.55 8.29 8.38 2bdeA1 TYR 31 HA 0.04 0.26 1.10 -0.75 4.56 5.20 2bdeA1 TYR 31 HB2 -0.03 -0.06 0.06 -0.04 3.06 2.99 2bdeA1 TYR 31 HB3 0.05 -0.06 0.00 -0.04 2.98 2.94 2bdeA1 TYR 31 HD2 -0.13 0.01 -0.10 -0.04 7.15 6.89 2bdeA1 TYR 31 HE2 -0.13 -0.06 -0.05 -0.04 6.85 6.57 2bdeA1 ASN 32 H 0.31 0.70 0.27 -0.55 8.53 9.26 2bdeA1 ASN 32 HA 0.11 0.15 0.74 -0.75 4.76 5.00 2bdeA1 ASN 32 HB2 0.09 0.17 -0.00 -0.04 2.88 3.09 2bdeA1 ASN 32 HB3 0.17 -0.07 0.36 -0.04 2.79 3.21 2bdeA1 ASN 32 HD21 -0.00 0.01 0.02 -0.04 7.03 7.01 2bdeA1 ASN 32 HD22 0.02 0.11 -0.04 -0.04 7.74 7.79 2bdeA1 SER 33 H 0.16 0.39 0.08 -0.55 8.46 8.54 2bdeA1 SER 33 HA 0.27 0.02 0.32 -0.75 4.49 4.35 2bdeA1 SER 33 HB2 0.35 0.01 0.01 -0.04 3.95 4.28 2bdeA1 SER 33 HB3 0.21 0.05 0.14 -0.04 3.93 4.29 2bdeA1 LYS 34 H -0.12 0.12 -0.22 -0.55 8.42 7.64 2bdeA1 LYS 34 HA -0.87 0.05 0.43 -0.75 4.32 3.17 2bdeA1 LYS 34 HB2 -0.38 -0.01 0.10 -0.04 1.87 1.55 2bdeA1 LYS 34 HB3 -0.18 0.07 0.03 -0.04 1.79 1.67 2bdeA1 LYS 34 HG2 -0.98 -0.04 0.05 -0.04 1.46 0.46 2bdeA1 LYS 34 HG3 -0.24 0.06 0.02 -0.04 1.46 1.26 2bdeA1 LYS 34 HD2 -0.08 0.06 -0.12 -0.04 1.69 1.52 2bdeA1 LYS 34 HD3 -0.05 -0.06 0.06 -0.04 1.68 1.58 2bdeA1 LYS 34 HE2 0.18 0.05 0.00 -0.04 2.99 3.17 2bdeA1 LYS 34 HE3 0.16 -0.13 0.04 -0.04 2.99 3.02 2bdeA1 ASN 35 H 0.05 0.20 -0.08 -0.55 8.53 8.15 2bdeA1 ASN 35 HA 0.03 0.09 0.55 -0.75 4.76 4.68 2bdeA1 ASN 35 HB2 0.19 0.05 0.26 -0.04 2.88 3.35 2bdeA1 ASN 35 HB3 0.21 -0.02 -0.03 -0.04 2.79 2.90 2bdeA1 ASN 35 HD21 -0.08 -0.05 0.10 -0.04 7.03 6.95 2bdeA1 ASN 35 HD22 -0.08 0.61 0.26 -0.04 7.74 8.49 2bdeA1 PHE 36 H 0.40 0.62 0.08 -0.55 8.34 8.88 2bdeA1 PHE 36 HA 0.03 0.03 0.39 -0.75 4.62 4.32 2bdeA1 PHE 36 HB2 0.20 -0.00 0.04 -0.04 3.15 3.35 2bdeA1 PHE 36 HB3 0.15 0.01 0.00 -0.04 3.06 3.18 2bdeA1 PHE 36 HD2 -0.04 0.01 -0.09 -0.04 7.28 7.13 2bdeA1 PHE 36 HE2 -0.08 0.04 -0.05 -0.04 7.38 7.25 2bdeA1 PHE 36 HZ 0.13 0.00 -0.05 -0.04 7.32 7.36 2bdeA1 GLU 37 H 0.29 0.58 -0.22 -0.55 8.60 8.70 2bdeA1 GLU 37 HA 0.12 -0.02 0.41 -0.75 4.29 4.05 2bdeA1 GLU 37 HB2 0.47 0.18 0.15 -0.04 2.09 2.86 2bdeA1 GLU 37 HB3 0.47 -0.08 -0.03 -0.04 1.99 2.30 2bdeA1 GLU 37 HG2 0.42 0.06 0.10 -0.04 2.34 2.89 2bdeA1 GLU 37 HG3 0.55 -0.02 0.00 -0.04 2.34 2.83 2bdeA1 SER 38 H -0.14 0.47 -0.15 -0.55 8.46 8.10 2bdeA1 SER 38 HA -1.30 -0.05 0.33 -0.75 4.49 2.72 2bdeA1 SER 38 HB2 -0.62 0.04 0.17 -0.04 3.95 3.49 2bdeA1 SER 38 HB3 -0.20 0.10 0.20 -0.04 3.93 4.00 2bdeA1 LEU 39 H -0.12 0.60 -0.31 -0.55 8.37 7.99 2bdeA1 LEU 39 HA -0.09 0.04 0.45 -0.75 4.35 3.99 2bdeA1 LEU 39 HB2 -0.13 0.10 0.09 -0.04 1.64 1.66 2bdeA1 LEU 39 HB3 -0.42 0.02 0.14 -0.04 1.64 1.33 2bdeA1 LEU 39 HG -0.12 0.03 -0.02 -0.04 1.64 1.49 2bdeA1 LEU 39 HD13 -0.63 -0.02 -0.06 -0.04 0.93 0.18 2bdeA1 LEU 39 HD23 -0.18 -0.02 -0.08 -0.04 0.89 0.57 2bdeA1 VAL 40 H -0.35 0.55 0.06 -0.55 8.24 7.95 2bdeA1 VAL 40 HA -0.26 -0.03 0.37 -0.75 4.13 3.45 2bdeA1 VAL 40 HB -0.09 0.07 0.17 -0.04 2.12 2.23 2bdeA1 VAL 40 HG13 -0.07 -0.02 -0.07 -0.04 0.97 0.76 2bdeA1 VAL 40 HG23 -0.60 0.06 0.07 -0.04 0.95 0.43 2bdeA1 TYR 41 H 0.05 0.67 -0.18 -0.55 8.29 8.28 2bdeA1 TYR 41 HA 0.03 -0.04 0.30 -0.75 4.56 4.09 2bdeA1 TYR 41 HB2 0.23 -0.10 0.02 -0.04 3.06 3.16 2bdeA1 TYR 41 HB3 -0.16 0.14 0.10 -0.04 2.98 3.02 2bdeA1 TYR 41 HD2 0.14 0.04 -0.13 -0.04 7.15 7.16 2bdeA1 TYR 41 HE2 0.17 0.09 -0.16 -0.04 6.85 6.91 2bdeA1 ASP 42 H 0.05 0.54 -0.18 -0.55 8.40 8.27 2bdeA1 ASP 42 HA -0.05 0.06 0.45 -0.75 4.63 4.34 2bdeA1 ASP 42 HB2 -0.03 0.10 0.26 -0.04 2.71 3.00 2bdeA1 ASP 42 HB3 -0.02 -0.05 0.01 -0.04 2.70 2.60 2bdeA1 LEU 43 H -0.11 0.72 0.06 -0.55 8.37 8.49 2bdeA1 LEU 43 HA -0.10 0.01 0.34 -0.75 4.35 3.85 2bdeA1 LEU 43 HB2 -0.18 0.04 0.12 -0.04 1.64 1.58 2bdeA1 LEU 43 HB3 -0.15 -0.08 -0.02 -0.04 1.64 1.35 2bdeA1 LEU 43 HG -0.15 0.15 -0.01 -0.04 1.64 1.58 2bdeA1 LEU 43 HD13 -0.21 -0.03 -0.14 -0.04 0.93 0.51 2bdeA1 LEU 43 HD23 -0.10 -0.00 -0.03 -0.04 0.89 0.72 2bdeA1 VAL 44 H -0.14 0.77 -0.16 -0.55 8.24 8.16 2bdeA1 VAL 44 HA -0.14 -0.06 0.40 -0.75 4.13 3.58 2bdeA1 VAL 44 HB -0.15 0.11 0.06 -0.04 2.12 2.11 2bdeA1 VAL 44 HG13 -0.21 -0.02 -0.12 -0.04 0.97 0.58 2bdeA1 VAL 44 HG23 -0.16 -0.01 -0.10 -0.04 0.95 0.64 2bdeA1 LYS 45 H -0.25 0.74 -0.06 -0.55 8.42 8.29 2bdeA1 LYS 45 HA -0.19 -0.07 0.33 -0.75 4.32 3.64 2bdeA1 LYS 45 HB2 -0.57 0.01 0.12 -0.04 1.87 1.39 2bdeA1 LYS 45 HB3 -0.24 0.09 0.16 -0.04 1.79 1.76 2bdeA1 LYS 45 HG2 -0.12 -0.05 -0.23 -0.04 1.46 1.02 2bdeA1 LYS 45 HG3 -0.10 -0.11 -0.01 -0.04 1.46 1.20 2bdeA1 LYS 45 HD2 0.06 0.36 0.11 -0.04 1.69 2.18 2bdeA1 LYS 45 HD3 -0.20 -0.11 -0.04 -0.04 1.68 1.29 2bdeA1 LYS 45 HE2 -0.05 -0.07 -0.01 -0.04 2.99 2.82 2bdeA1 LYS 45 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.92 2bdeA1 GLU 46 H -0.12 0.52 -0.46 -0.55 8.60 7.98 2bdeA1 GLU 46 HA -0.07 0.04 0.42 -0.75 4.29 3.92 2bdeA1 GLU 46 HB2 -0.07 0.04 0.04 -0.04 2.09 2.07 2bdeA1 GLU 46 HB3 -0.08 0.13 0.21 -0.04 1.99 2.20 2bdeA1 GLU 46 HG2 -0.05 -0.04 -0.28 -0.04 2.34 1.94 2bdeA1 GLU 46 HG3 -0.04 -0.01 -0.04 -0.04 2.34 2.20 2bdeA1 ARG 47 H -0.09 0.69 0.14 -0.55 8.46 8.66 2bdeA1 ARG 47 HA -0.04 0.00 0.36 -0.75 4.34 3.91 2bdeA1 ARG 47 HB2 -0.06 0.06 0.15 -0.04 1.90 2.01 2bdeA1 ARG 47 HB3 -0.04 0.03 0.10 -0.04 1.80 1.85 2bdeA1 ARG 47 HG2 0.03 -0.04 0.01 -0.04 1.67 1.63 2bdeA1 ARG 47 HG3 0.10 -0.05 -0.06 -0.04 1.67 1.62 2bdeA1 ARG 47 HD2 -0.00 0.01 0.01 -0.04 3.22 3.19 2bdeA1 ARG 47 HD3 -0.03 -0.01 0.07 -0.04 3.22 3.21 2bdeA1 LEU 48 H -0.13 0.59 -0.34 -0.55 8.37 7.95 2bdeA1 LEU 48 HA -0.06 -0.01 0.38 -0.75 4.35 3.91 2bdeA1 LEU 48 HB2 -0.25 0.23 0.06 -0.04 1.64 1.64 2bdeA1 LEU 48 HB3 -0.68 -0.04 -0.09 -0.04 1.64 0.79 2bdeA1 LEU 48 HG -0.30 0.12 -0.03 -0.04 1.64 1.39 2bdeA1 LEU 48 HD13 -0.34 -0.01 -0.08 -0.04 0.93 0.46 2bdeA1 LEU 48 HD23 -0.80 -0.03 -0.12 -0.04 0.89 -0.10 2bdeA1 ALA 49 H -0.09 0.46 -0.12 -0.55 8.40 8.11 2bdeA1 ALA 49 HA 0.05 -0.11 0.45 -0.75 4.34 3.98 2bdeA1 ALA 49 HB3 -0.01 0.04 0.03 -0.04 1.41 1.42 2bdeA1 GLU 50 H -0.05 0.25 -0.89 -0.55 8.60 7.36 2bdeA1 GLU 50 HA -0.03 0.19 0.92 -0.75 4.29 4.61 2bdeA1 GLU 50 HB2 -0.04 0.04 -0.08 -0.04 2.09 1.97 2bdeA1 GLU 50 HB3 -0.05 0.02 0.15 -0.04 1.99 2.07 2bdeA1 GLU 50 HG2 -0.06 -0.00 -0.19 -0.04 2.34 2.05 2bdeA1 GLU 50 HG3 -0.03 -0.01 0.02 -0.04 2.34 2.29 2bdeA1 SER 51 H -0.10 0.69 0.29 -0.55 8.46 8.80 2bdeA1 SER 51 HA -0.35 0.21 0.93 -0.75 4.49 4.53 2bdeA1 SER 51 HB2 -0.20 0.01 0.07 -0.04 3.95 3.79 2bdeA1 SER 51 HB3 -0.44 -0.02 0.12 -0.04 3.93 3.54 2bdeA1 PHE 52 H -0.14 0.32 0.18 -0.55 8.34 8.15 2bdeA1 PHE 52 HA -0.13 0.17 0.87 -0.75 4.62 4.78 2bdeA1 PHE 52 HB2 -0.29 0.12 0.17 -0.04 3.15 3.10 2bdeA1 PHE 52 HB3 0.09 -0.02 0.09 -0.04 3.06 3.17 2bdeA1 PHE 52 HD2 -0.09 0.01 -0.01 -0.04 7.28 7.15 2bdeA1 PHE 52 HE2 -0.05 -0.04 -0.06 -0.04 7.38 7.19 2bdeA1 PHE 52 HZ -0.49 -0.04 -0.04 -0.04 7.32 6.71 2bdeA1 HIS 53 H -0.29 -0.02 -0.18 -0.55 8.41 7.37 2bdeA1 HIS 53 HA 0.07 0.15 0.23 -0.75 4.63 4.32 2bdeA1 HIS 53 HB2 0.07 0.15 -0.00 -0.04 3.26 3.45 2bdeA1 HIS 53 HB3 0.04 -0.05 0.12 -0.04 3.20 3.27 2bdeA1 HIS 53 HD2 -0.01 0.03 -0.27 -0.04 6.97 6.67 2bdeA1 HIS 53 HE1 -0.04 0.01 -0.03 -0.04 7.75 7.65 2bdeA1 TYR 54 H 0.28 0.04 -0.37 -0.55 8.29 7.68 2bdeA1 TYR 54 HA 0.04 0.17 0.30 -0.75 4.56 4.31 2bdeA1 TYR 54 HB2 -0.01 -0.12 -0.19 -0.04 3.06 2.70 2bdeA1 TYR 54 HB3 -0.02 0.04 -0.04 -0.04 2.98 2.92 2bdeA1 TYR 54 HD2 0.03 0.04 -0.19 -0.04 7.15 7.00 2bdeA1 TYR 54 HE2 -0.01 -0.01 -0.05 -0.04 6.85 6.74 2bdeA1 PRO 55 HA 0.01 0.07 0.49 -0.51 4.44 4.50 2bdeA1 PRO 55 HB2 -0.03 -0.13 0.04 -0.04 2.28 2.12 2bdeA1 PRO 55 HB3 -0.02 0.09 0.15 -0.04 2.02 2.19 2bdeA1 PRO 55 HG2 -0.01 -0.07 0.08 -0.04 2.03 1.98 2bdeA1 PRO 55 HG3 -0.05 0.10 0.05 -0.04 2.03 2.09 2bdeA1 PRO 55 HD2 -0.10 0.08 0.16 -0.04 3.68 3.78 2bdeA1 PRO 55 HD3 -0.08 0.23 0.16 -0.04 3.65 3.91 2bdeA1 GLU 56 H -0.01 0.18 0.19 -0.55 8.60 8.42 2bdeA1 GLU 56 HA -0.03 0.13 0.34 -0.75 4.29 3.98 2bdeA1 GLU 56 HB2 -0.02 -0.03 0.09 -0.04 2.09 2.09 2bdeA1 GLU 56 HB3 -0.03 0.00 0.06 -0.04 1.99 1.98 2bdeA1 GLU 56 HG2 0.01 0.04 0.14 -0.04 2.34 2.48 2bdeA1 GLU 56 HG3 -0.00 -0.01 0.06 -0.04 2.34 2.35 2bdeA1 GLU 57 H -0.07 0.06 -0.46 -0.55 8.60 7.58 2bdeA1 GLU 57 HA -0.09 0.05 0.29 -0.75 4.29 3.78 2bdeA1 GLU 57 HB2 -0.10 0.03 -0.02 -0.04 2.09 1.96 2bdeA1 GLU 57 HB3 -0.08 0.02 -0.04 -0.04 1.99 1.86 2bdeA1 GLU 57 HG2 -0.00 0.04 -0.00 -0.04 2.34 2.33 2bdeA1 GLU 57 HG3 -0.03 0.01 0.01 -0.04 2.34 2.29 2bdeA1 ILE 58 H -0.28 0.51 -0.32 -0.55 8.25 7.61 2bdeA1 ILE 58 HA -2.09 0.00 0.29 -0.75 4.18 1.63 2bdeA1 ILE 58 HB -0.32 -0.05 0.03 -0.04 1.89 1.51 2bdeA1 ILE 58 HG12 -0.12 0.13 -0.11 -0.04 1.49 1.35 2bdeA1 ILE 58 HG13 -0.17 0.05 -0.46 -0.04 1.21 0.59 2bdeA1 ILE 58 HG23 -0.09 0.06 -0.01 -0.04 0.93 0.85 2bdeA1 ILE 58 HD13 -0.03 -0.04 -0.05 -0.04 0.88 0.71 2bdeA1 LYS 59 H -0.19 0.59 -0.33 -0.55 8.42 7.94 2bdeA1 LYS 59 HA -0.09 0.05 0.37 -0.75 4.32 3.89 2bdeA1 LYS 59 HB2 -0.07 0.24 0.13 -0.04 1.87 2.14 2bdeA1 LYS 59 HB3 -0.04 -0.06 0.02 -0.04 1.79 1.67 2bdeA1 LYS 59 HG2 -0.05 -0.01 0.01 -0.04 1.46 1.37 2bdeA1 LYS 59 HG3 -0.06 -0.00 0.03 -0.04 1.46 1.39 2bdeA1 LYS 59 HD2 -0.03 -0.02 0.03 -0.04 1.69 1.64 2bdeA1 LYS 59 HD3 -0.02 -0.04 0.01 -0.04 1.68 1.58 2bdeA1 LYS 59 HE2 -0.03 -0.02 -0.02 -0.04 2.99 2.89 2bdeA1 LYS 59 HE3 -0.02 0.04 -0.02 -0.04 2.99 2.95 2bdeA1 LYS 60 H -0.17 0.52 -0.41 -0.55 8.42 7.81 2bdeA1 LYS 60 HA 0.04 0.14 0.68 -0.75 4.32 4.43 2bdeA1 LYS 60 HB2 -0.00 0.11 0.07 -0.04 1.87 2.00 2bdeA1 LYS 60 HB3 0.05 -0.07 0.13 -0.04 1.79 1.86 2bdeA1 LYS 60 HG2 0.01 -0.00 -0.09 -0.04 1.46 1.34 2bdeA1 LYS 60 HG3 -0.03 -0.01 -0.11 -0.04 1.46 1.27 2bdeA1 LYS 60 HD2 0.02 -0.03 -0.01 -0.04 1.69 1.63 2bdeA1 LYS 60 HD3 -0.00 -0.03 -0.05 -0.04 1.68 1.56 2bdeA1 LYS 60 HE2 -0.04 -0.04 -0.03 -0.04 2.99 2.84 2bdeA1 LYS 60 HE3 -0.01 0.09 0.03 -0.04 2.99 3.06 2bdeA1 PHE 61 H 0.04 0.49 -0.40 -0.55 8.34 7.92 2bdeA1 PHE 61 HA 0.11 -0.03 0.46 -0.75 4.62 4.40 2bdeA1 PHE 61 HB2 0.10 0.19 0.13 -0.04 3.15 3.53 2bdeA1 PHE 61 HB3 0.28 -0.05 -0.13 -0.04 3.06 3.12 2bdeA1 PHE 61 HD2 0.05 0.01 -0.05 -0.04 7.28 7.24 2bdeA1 PHE 61 HE2 0.04 -0.02 -0.15 -0.04 7.38 7.21 2bdeA1 PHE 61 HZ 0.03 -0.00 -0.10 -0.04 7.32 7.21 2bdeA1 LYS 62 H 0.23 0.11 0.18 -0.55 8.42 8.39 2bdeA1 LYS 62 HA 0.21 0.11 0.66 -0.75 4.32 4.54 2bdeA1 LYS 62 HB2 0.12 0.06 0.07 -0.04 1.87 2.08 2bdeA1 LYS 62 HB3 0.09 -0.05 0.11 -0.04 1.79 1.91 2bdeA1 LYS 62 HG2 0.10 0.07 -0.07 -0.04 1.46 1.52 2bdeA1 LYS 62 HG3 0.09 -0.01 0.00 -0.04 1.46 1.49 2bdeA1 LYS 62 HD2 0.05 -0.02 -0.07 -0.04 1.69 1.61 2bdeA1 LYS 62 HD3 0.05 -0.01 -0.05 -0.04 1.68 1.63 2bdeA1 LYS 62 HE2 0.01 -0.02 -0.25 -0.04 2.99 2.69 2bdeA1 LYS 62 HE3 -0.00 0.10 -0.65 -0.04 2.99 2.40 2bdeA1 PHE 63 H 0.22 0.16 0.14 -0.55 8.34 8.30 2bdeA1 PHE 63 HA -0.41 0.10 0.57 -0.75 4.62 4.12 2bdeA1 PHE 63 HB2 -1.10 0.08 0.00 -0.04 3.15 2.09 2bdeA1 PHE 63 HB3 -0.17 0.01 0.12 -0.04 3.06 2.98 2bdeA1 PHE 63 HD2 -0.79 0.03 -0.19 -0.04 7.28 6.28 2bdeA1 PHE 63 HE2 0.07 -0.05 -0.13 -0.04 7.38 7.23 2bdeA1 PHE 63 HZ 0.39 -0.04 -0.11 -0.04 7.32 7.51 2bdeA1 ASN 64 H -0.70 0.27 0.10 -0.55 8.53 7.65 2bdeA1 ASN 64 HA -0.14 0.16 0.84 -0.75 4.76 4.87 2bdeA1 ASN 64 HB2 -0.10 0.14 -0.11 -0.04 2.88 2.76 2bdeA1 ASN 64 HB3 -0.19 0.02 0.13 -0.04 2.79 2.71 2bdeA1 ASN 64 HD21 -0.03 0.03 -0.06 -0.04 7.03 6.93 2bdeA1 ASN 64 HD22 -0.05 0.08 -0.04 -0.04 7.74 7.69 2bdeA1 PHE 65 H 0.01 0.23 0.08 -0.55 8.34 8.12 2bdeA1 PHE 65 HA -0.45 0.08 0.38 -0.75 4.62 3.87 2bdeA1 PHE 65 HB2 0.25 0.04 0.11 -0.04 3.15 3.51 2bdeA1 PHE 65 HB3 0.03 0.03 0.07 -0.04 3.06 3.16 2bdeA1 PHE 65 HD2 0.24 0.03 -0.06 -0.04 7.28 7.46 2bdeA1 PHE 65 HE2 0.12 0.02 -0.08 -0.04 7.38 7.41 2bdeA1 PHE 65 HZ 0.09 -0.07 -0.10 -0.04 7.32 7.20 2bdeA1 ASP 66 H 0.00 0.07 -0.20 -0.55 8.40 7.73 2bdeA1 ASP 66 HA -0.08 0.19 0.55 -0.75 4.63 4.54 2bdeA1 ASP 66 HB2 0.01 0.03 -0.03 -0.04 2.71 2.68 2bdeA1 ASP 66 HB3 0.03 0.02 0.10 -0.04 2.70 2.81 2bdeA1 ASP 67 H -0.17 0.27 -0.47 -0.55 8.40 7.49 2bdeA1 ASP 67 HA 0.01 0.06 0.32 -0.75 4.63 4.26 2bdeA1 ASP 67 HB2 -0.19 0.20 0.13 -0.04 2.71 2.81 2bdeA1 ASP 67 HB3 -0.06 0.01 0.01 -0.04 2.70 2.62 2bdeA1 ALA 68 H -0.18 0.28 -0.55 -0.55 8.40 7.40 2bdeA1 ALA 68 HA -0.34 0.17 0.64 -0.75 4.34 4.05 2bdeA1 ALA 68 HB3 -0.24 -0.01 -0.12 -0.04 1.41 0.99 2bdeA1 ILE 69 H -0.75 0.25 0.09 -0.55 8.25 7.29 2bdeA1 ILE 69 HA -0.27 0.11 0.78 -0.75 4.18 4.05 2bdeA1 ILE 69 HB -0.23 -0.00 -0.14 -0.04 1.89 1.48 2bdeA1 ILE 69 HG12 -0.02 0.22 -0.08 -0.04 1.49 1.56 2bdeA1 ILE 69 HG13 -0.13 -0.18 0.10 -0.04 1.21 0.95 2bdeA1 ILE 69 HG23 -0.31 0.08 -0.25 -0.04 0.93 0.41 2bdeA1 ILE 69 HD13 -0.02 0.01 0.02 -0.04 0.88 0.85 2bdeA1 ARG 70 H -0.28 0.10 0.13 -0.55 8.46 7.86 2bdeA1 ARG 70 HA -0.34 -0.01 0.51 -0.75 4.34 3.74 2bdeA1 ARG 70 HB2 -0.29 -0.02 0.13 -0.04 1.90 1.67 2bdeA1 ARG 70 HB3 -0.45 0.01 0.12 -0.04 1.80 1.44 2bdeA1 ARG 70 HG2 -1.25 0.08 -0.21 -0.04 1.67 0.25 2bdeA1 ARG 70 HG3 -0.48 -0.09 0.11 -0.04 1.67 1.17 2bdeA1 ARG 70 HD2 -0.29 -0.04 0.05 -0.04 3.22 2.90 2bdeA1 ARG 70 HD3 -0.61 -0.02 -0.00 -0.04 3.22 2.55 2bdeA1 GLY 71 H -0.39 0.06 0.19 -0.55 8.43 7.75 2bdeA1 GLY 71 HA2 -0.21 -0.00 0.32 -0.51 4.01 3.61 2bdeA1 GLY 71 HA3 -0.33 0.11 0.58 -0.51 4.01 3.86 2bdeA1 LEU 72 H -0.33 0.04 -0.06 -0.55 8.37 7.47 2bdeA1 LEU 72 HA -0.25 0.15 0.65 -0.75 4.35 4.14 2bdeA1 LEU 72 HB2 -0.44 -0.08 -0.02 -0.04 1.64 1.06 2bdeA1 LEU 72 HB3 -0.48 0.04 -0.07 -0.04 1.64 1.09 2bdeA1 LEU 72 HG -0.70 0.15 -0.14 -0.04 1.64 0.91 2bdeA1 LEU 72 HD13 -1.83 -0.01 -0.07 -0.04 0.93 -1.02 2bdeA1 LEU 72 HD23 -0.65 0.02 -0.19 -0.04 0.89 0.02 2bdeA1 VAL 73 H -0.16 0.62 0.35 -0.55 8.24 8.50 2bdeA1 VAL 73 HA -0.13 0.17 0.97 -0.75 4.13 4.38 2bdeA1 VAL 73 HB -0.15 0.04 0.14 -0.04 2.12 2.11 2bdeA1 VAL 73 HG13 -0.11 -0.00 -0.12 -0.04 0.97 0.70 2bdeA1 VAL 73 HG23 -0.20 0.01 -0.12 -0.04 0.95 0.60 2bdeA1 ILE 74 H -0.09 0.24 0.22 -0.55 8.25 8.07 2bdeA1 ILE 74 HA 0.03 0.24 1.21 -0.75 4.18 4.90 2bdeA1 ILE 74 HB -0.15 0.18 -0.01 -0.04 1.89 1.88 2bdeA1 ILE 74 HG12 -0.25 -0.05 0.08 -0.04 1.49 1.23 2bdeA1 ILE 74 HG13 -0.23 -0.05 -0.25 -0.04 1.21 0.64 2bdeA1 ILE 74 HG23 -0.11 -0.02 -0.20 -0.04 0.93 0.55 2bdeA1 ILE 74 HD13 -0.53 0.00 -0.12 -0.04 0.88 0.19 2bdeA1 ASP 75 H 0.09 0.41 0.16 -0.55 8.40 8.52 2bdeA1 ASP 75 HA -0.07 0.31 1.14 -0.75 4.63 5.25 2bdeA1 ASP 75 HB2 -0.35 -0.01 0.01 -0.04 2.71 2.33 2bdeA1 ASP 75 HB3 -0.10 0.03 -0.06 -0.04 2.70 2.53 2bdeA1 SER 76 H -0.06 0.43 0.20 -0.55 8.46 8.49 2bdeA1 SER 76 HA 0.09 0.06 0.28 -0.75 4.49 4.17 2bdeA1 SER 76 HB2 0.10 -0.07 0.12 -0.04 3.95 4.06 2bdeA1 SER 76 HB3 0.02 0.03 0.12 -0.04 3.93 4.05 2bdeA1 LYS 77 H -0.05 0.18 -0.32 -0.55 8.42 7.68 2bdeA1 LYS 77 HA 0.08 0.00 0.39 -0.75 4.32 4.03 2bdeA1 LYS 77 HB2 -0.05 0.00 0.10 -0.04 1.87 1.88 2bdeA1 LYS 77 HB3 -0.07 -0.04 0.09 -0.04 1.79 1.73 2bdeA1 LYS 77 HG2 0.01 0.05 -0.19 -0.04 1.46 1.29 2bdeA1 LYS 77 HG3 0.02 -0.02 0.02 -0.04 1.46 1.43 2bdeA1 LYS 77 HD2 -0.06 0.02 -0.02 -0.04 1.69 1.59 2bdeA1 LYS 77 HD3 -0.02 0.03 -0.02 -0.04 1.68 1.63 2bdeA1 LYS 77 HE2 -0.02 -0.00 -0.00 -0.04 2.99 2.93 2bdeA1 LYS 77 HE3 -0.07 -0.04 0.01 -0.04 2.99 2.85 2bdeA1 ASN 78 H -0.01 0.11 -0.05 -0.55 8.53 8.03 2bdeA1 ASN 78 HA -0.06 0.18 0.63 -0.75 4.76 4.76 2bdeA1 ASN 78 HB2 0.02 -0.03 -0.05 -0.04 2.88 2.78 2bdeA1 ASN 78 HB3 -0.09 0.04 0.09 -0.04 2.79 2.80 2bdeA1 ASN 78 HD21 -0.14 0.05 -0.04 -0.04 7.03 6.86 2bdeA1 ASN 78 HD22 0.01 -0.02 -0.04 -0.04 7.74 7.65 2bdeA1 GLY 79 H 0.05 0.21 -0.58 -0.55 8.43 7.56 2bdeA1 GLY 79 HA2 0.41 0.02 0.22 -0.51 4.01 4.15 2bdeA1 GLY 79 HA3 -0.35 0.03 0.39 -0.51 4.01 3.58 2bdeA1 ASN 80 H 0.14 0.19 -0.02 -0.55 8.53 8.30 2bdeA1 ASN 80 HA 0.17 0.23 1.09 -0.75 4.76 5.49 2bdeA1 ASN 80 HB2 0.24 -0.14 -0.05 -0.04 2.88 2.89 2bdeA1 ASN 80 HB3 0.25 0.02 -0.06 -0.04 2.79 2.96 2bdeA1 ASN 80 HD21 0.15 0.01 -0.16 -0.04 7.03 7.00 2bdeA1 ASN 80 HD22 0.27 -0.06 -0.22 -0.04 7.74 7.69 2bdeA1 ILE 81 H 0.27 0.74 0.33 -0.55 8.25 9.05 2bdeA1 ILE 81 HA 0.10 0.16 1.00 -0.75 4.18 4.69 2bdeA1 ILE 81 HB 0.42 0.02 0.07 -0.04 1.89 2.36 2bdeA1 ILE 81 HG12 0.13 -0.02 -0.21 -0.04 1.49 1.35 2bdeA1 ILE 81 HG13 0.27 -0.07 -0.39 -0.04 1.21 0.97 2bdeA1 ILE 81 HG23 -0.13 -0.01 -0.19 -0.04 0.93 0.56 2bdeA1 ILE 81 HD13 0.22 0.01 -0.09 -0.04 0.88 0.98 2bdeA1 LEU 82 H 0.06 0.97 0.41 -0.55 8.37 9.27 2bdeA1 LEU 82 HA 0.47 0.24 1.05 -0.75 4.35 5.35 2bdeA1 LEU 82 HB2 0.02 -0.02 -0.20 -0.04 1.64 1.40 2bdeA1 LEU 82 HB3 0.14 -0.01 -0.00 -0.04 1.64 1.73 2bdeA1 LEU 82 HG 0.15 -0.12 -0.42 -0.04 1.64 1.20 2bdeA1 LEU 82 HD13 -0.01 0.02 -0.16 -0.04 0.93 0.73 2bdeA1 LEU 82 HD23 -0.04 0.00 -0.20 -0.04 0.89 0.62 2bdeA1 LYS 83 H 0.34 0.63 0.29 -0.55 8.42 9.13 2bdeA1 LYS 83 HA -0.01 0.06 0.82 -0.75 4.32 4.44 2bdeA1 LYS 83 HB2 0.45 0.02 0.09 -0.04 1.87 2.39 2bdeA1 LYS 83 HB3 0.24 -0.04 0.25 -0.04 1.79 2.20 2bdeA1 LYS 83 HG2 0.06 -0.04 -0.14 -0.04 1.46 1.29 2bdeA1 LYS 83 HG3 0.03 -0.00 0.01 -0.04 1.46 1.46 2bdeA1 LYS 83 HD2 0.26 0.09 0.05 -0.04 1.69 2.05 2bdeA1 LYS 83 HD3 0.14 -0.13 -0.00 -0.04 1.68 1.64 2bdeA1 LYS 83 HE2 0.06 0.07 0.11 -0.04 2.99 3.19 2bdeA1 LYS 83 HE3 0.03 -0.11 0.17 -0.04 2.99 3.04 2bdeA1 LEU 84 H -0.04 0.19 0.20 -0.55 8.37 8.17 2bdeA1 LEU 84 HA -0.07 0.16 0.52 -0.75 4.35 4.21 2bdeA1 LEU 84 HB2 -0.18 0.01 0.12 -0.04 1.64 1.55 2bdeA1 LEU 84 HB3 -0.16 0.06 -0.03 -0.04 1.64 1.47 2bdeA1 LEU 84 HG -0.22 0.03 -0.25 -0.04 1.64 1.16 2bdeA1 LEU 84 HD13 -0.18 0.03 -0.32 -0.04 0.93 0.41 2bdeA1 LEU 84 HD23 -0.48 -0.00 -0.08 -0.04 0.89 0.28 2bdeA1 SER 85 H -0.04 0.32 0.17 -0.55 8.46 8.36 2bdeA1 SER 85 HA -0.01 0.20 0.69 -0.75 4.49 4.62 2bdeA1 SER 85 HB2 -0.04 0.14 0.20 -0.04 3.95 4.20 2bdeA1 SER 85 HB3 -0.04 0.23 0.18 -0.04 3.93 4.25 2bdeA1 ARG 86 H -0.11 0.38 0.12 -0.55 8.46 8.30 2bdeA1 ARG 86 HA -0.05 0.10 0.17 -0.75 4.34 3.80 2bdeA1 ARG 86 HB2 -0.16 0.06 -0.08 -0.04 1.90 1.68 2bdeA1 ARG 86 HB3 -0.42 -0.05 0.08 -0.04 1.80 1.37 2bdeA1 ARG 86 HG2 -1.03 -0.00 -0.28 -0.04 1.67 0.32 2bdeA1 ARG 86 HG3 -0.12 0.01 0.01 -0.04 1.67 1.52 2bdeA1 ARG 86 HD2 -0.30 0.02 -0.05 -0.04 3.22 2.86 2bdeA1 ARG 86 HD3 -0.15 0.02 -0.03 -0.04 3.22 3.02 2bdeA1 TYR 87 H 0.01 -0.02 -0.30 -0.55 8.29 7.42 2bdeA1 TYR 87 HA -0.07 0.31 0.91 -0.75 4.56 4.95 2bdeA1 TYR 87 HB2 0.14 -0.05 0.03 -0.04 3.06 3.14 2bdeA1 TYR 87 HB3 0.04 0.04 0.15 -0.04 2.98 3.17 2bdeA1 TYR 87 HD2 -0.02 0.09 -0.07 -0.04 7.15 7.11 2bdeA1 TYR 87 HE2 0.02 0.03 -0.05 -0.04 6.85 6.81 2bdeA1 GLY 88 H 0.05 0.36 -0.35 -0.55 8.43 7.95 2bdeA1 GLY 88 HA2 -0.14 0.04 0.24 -0.51 4.01 3.64 2bdeA1 GLY 88 HA3 0.00 0.18 0.54 -0.51 4.01 4.22 2bdeA1 ALA 89 H 0.04 -0.08 -0.19 -0.55 8.40 7.63 2bdeA1 ALA 89 HA -0.29 0.36 0.79 -0.75 4.34 4.45 2bdeA1 ALA 89 HB3 -0.34 0.00 -0.02 -0.04 1.41 1.01 2bdeA1 ILE 90 H -0.16 0.76 0.28 -0.55 8.25 8.58 2bdeA1 ILE 90 HA -0.09 0.00 0.35 -0.75 4.18 3.69 2bdeA1 ILE 90 HB -0.07 0.04 0.12 -0.04 1.89 1.94 2bdeA1 ILE 90 HG12 -0.23 -0.07 -0.20 -0.04 1.49 0.95 2bdeA1 ILE 90 HG13 -0.24 0.11 -0.14 -0.04 1.21 0.91 2bdeA1 ILE 90 HG23 -0.02 -0.01 -0.34 -0.04 0.93 0.51 2bdeA1 ILE 90 HD13 -0.62 -0.00 -0.16 -0.04 0.88 0.06 2bdeA1 ARG 91 H -0.03 0.52 0.39 -0.55 8.46 8.79 2bdeA1 ARG 91 HA -0.08 0.03 0.44 -0.75 4.34 3.97 2bdeA1 ARG 91 HB2 -0.03 -0.04 0.02 -0.04 1.90 1.81 2bdeA1 ARG 91 HB3 0.02 0.15 0.12 -0.04 1.80 2.05 2bdeA1 ARG 91 HG2 -0.01 -0.09 -0.20 -0.04 1.67 1.34 2bdeA1 ARG 91 HG3 -0.01 0.03 -0.24 -0.04 1.67 1.41 2bdeA1 ARG 91 HD2 -0.10 0.02 0.10 -0.04 3.22 3.21 2bdeA1 ARG 91 HD3 -0.06 0.04 -0.16 -0.04 3.22 3.00 2bdeA1 LEU 92 H 0.05 0.22 0.02 -0.55 8.37 8.11 2bdeA1 LEU 92 HA -0.02 0.04 0.38 -0.75 4.35 4.00 2bdeA1 LEU 92 HB2 -0.03 0.02 0.10 -0.04 1.64 1.67 2bdeA1 LEU 92 HB3 -0.03 0.22 0.08 -0.04 1.64 1.86 2bdeA1 LEU 92 HG 0.13 -0.10 -0.09 -0.04 1.64 1.54 2bdeA1 LEU 92 HD13 0.09 -0.01 -0.13 -0.04 0.93 0.84 2bdeA1 LEU 92 HD23 0.01 0.02 -0.11 -0.04 0.89 0.77 2bdeA1 SER 93 H -0.00 0.23 0.17 -0.55 8.46 8.31 2bdeA1 SER 93 HA 0.29 0.25 1.11 -0.75 4.49 5.39 2bdeA1 SER 93 HB2 0.19 0.04 -0.08 -0.04 3.95 4.06 2bdeA1 SER 93 HB3 0.10 -0.02 -0.17 -0.04 3.93 3.80 2bdeA1 TYR 94 H 0.37 0.61 0.28 -0.55 8.29 9.00 2bdeA1 TYR 94 HA 0.02 0.11 0.68 -0.75 4.56 4.62 2bdeA1 TYR 94 HB2 0.16 0.05 -0.05 -0.04 3.06 3.18 2bdeA1 TYR 94 HB3 0.03 0.01 -0.53 -0.04 2.98 2.45 2bdeA1 TYR 94 HD2 -0.26 -0.05 -0.64 -0.04 7.15 6.16 2bdeA1 TYR 94 HE2 -0.47 0.04 -0.04 -0.04 6.85 6.34 2bdeA1 HIS 95 H 0.16 0.56 -0.04 -0.55 8.41 8.55 2bdeA1 HIS 95 HA 0.08 0.17 0.92 -0.75 4.63 5.05 2bdeA1 HIS 95 HB2 0.02 -0.06 0.01 -0.04 3.26 3.20 2bdeA1 HIS 95 HB3 0.02 0.03 0.21 -0.04 3.20 3.41 2bdeA1 HIS 95 HD2 0.03 -0.07 0.02 -0.04 6.97 6.90 2bdeA1 HIS 95 HE1 -0.75 0.05 0.05 -0.04 7.75 7.06 2bdeA1 GLY 96 H -0.06 0.29 0.03 -0.55 8.43 8.14 2bdeA1 GLY 96 HA2 -0.11 0.09 0.44 -0.51 4.01 3.92 2bdeA1 GLY 96 HA3 -0.16 0.06 0.71 -0.51 4.01 4.12 2bdeA1 THR 97 H 0.04 0.10 0.20 -0.55 8.28 8.07 2bdeA1 THR 97 HA 0.10 0.21 0.80 -0.75 4.39 4.74 2bdeA1 THR 97 HB 0.02 -0.01 -0.01 -0.04 4.32 4.28 2bdeA1 THR 97 HG23 0.02 -0.01 -0.02 -0.04 1.22 1.17 2bdeA1 LYS 98 H 0.09 0.12 0.14 -0.55 8.42 8.22 2bdeA1 LYS 98 HA 0.04 0.13 0.94 -0.75 4.32 4.68 2bdeA1 LYS 98 HB2 -0.00 0.10 0.06 -0.04 1.87 1.99 2bdeA1 LYS 98 HB3 0.02 -0.00 0.09 -0.04 1.79 1.86 2bdeA1 LYS 98 HG2 0.06 -0.15 0.23 -0.04 1.46 1.56 2bdeA1 LYS 98 HG3 0.09 0.07 0.20 -0.04 1.46 1.78 2bdeA1 LYS 98 HD2 0.07 0.03 0.08 -0.04 1.69 1.82 2bdeA1 LYS 98 HD3 0.04 0.00 0.06 -0.04 1.68 1.74 2bdeA1 LYS 98 HE2 0.02 0.00 0.02 -0.04 2.99 3.00 2bdeA1 LYS 98 HE3 0.03 -0.03 0.03 -0.04 2.99 2.98 2bdeA1 GLN 99 H -0.28 0.14 0.16 -0.55 8.47 7.95 2bdeA1 GLN 99 HA -1.19 0.15 0.49 -0.75 4.36 3.05 2bdeA1 GLN 99 HB2 -0.77 0.04 0.15 -0.04 2.15 1.53 2bdeA1 GLN 99 HB3 -0.35 -0.07 0.02 -0.04 2.02 1.58 2bdeA1 GLN 99 HG2 -0.38 0.03 0.00 -0.04 2.40 2.01 2bdeA1 GLN 99 HG3 -1.01 0.11 0.12 -0.04 2.39 1.57 2bdeA1 GLN 99 HE21 -0.13 0.01 0.02 -0.04 6.97 6.82 2bdeA1 GLN 99 HE22 -0.20 -0.02 0.05 -0.04 7.69 7.48 2bdeA1 ILE 100 H -0.29 0.57 0.29 -0.55 8.25 8.26 2bdeA1 ILE 100 HA -0.06 0.15 0.89 -0.75 4.18 4.41 2bdeA1 ILE 100 HB 0.02 -0.04 -0.03 -0.04 1.89 1.79 2bdeA1 ILE 100 HG12 0.04 0.11 -0.14 -0.04 1.49 1.45 2bdeA1 ILE 100 HG13 -0.00 -0.03 -0.32 -0.04 1.21 0.82 2bdeA1 ILE 100 HG23 0.03 0.02 -0.17 -0.04 0.93 0.77 2bdeA1 ILE 100 HD13 0.15 -0.00 -0.30 -0.04 0.88 0.69 2bdeA1 SER 101 H -0.02 0.14 0.12 -0.55 8.46 8.15 2bdeA1 SER 101 HA -0.00 0.16 0.43 -0.75 4.49 4.32 2bdeA1 SER 101 HB2 0.02 -0.01 0.13 -0.04 3.95 4.06 2bdeA1 SER 101 HB3 -0.01 0.16 0.14 -0.04 3.93 4.17 2bdeA1 PHE 102 H 0.15 0.22 0.20 -0.55 8.34 8.36 2bdeA1 PHE 102 HA -0.02 0.15 0.37 -0.75 4.62 4.36 2bdeA1 PHE 102 HB2 -0.03 0.07 0.18 -0.04 3.15 3.33 2bdeA1 PHE 102 HB3 -0.02 -0.04 0.08 -0.04 3.06 3.04 2bdeA1 PHE 102 HD2 -0.02 -0.01 0.06 -0.04 7.28 7.26 2bdeA1 PHE 102 HE2 -0.03 0.02 0.00 -0.04 7.38 7.33 2bdeA1 PHE 102 HZ -0.04 -0.01 -0.01 -0.04 7.32 7.23 2bdeA1 SER 103 H 0.07 0.04 -0.29 -0.55 8.46 7.73 2bdeA1 SER 103 HA -0.14 0.11 0.37 -0.75 4.49 4.09 2bdeA1 SER 103 HB2 -0.02 -0.00 0.02 -0.04 3.95 3.91 2bdeA1 SER 103 HB3 -0.04 0.07 0.02 -0.04 3.93 3.94 2bdeA1 ASP 104 H 0.00 0.03 -0.12 -0.55 8.40 7.76 2bdeA1 ASP 104 HA -0.03 0.08 0.40 -0.75 4.63 4.33 2bdeA1 ASP 104 HB2 -0.00 -0.10 0.13 -0.04 2.71 2.69 2bdeA1 ASP 104 HB3 -0.02 0.07 -0.04 -0.04 2.70 2.67 2bdeA1 GLN 105 H 0.06 0.63 -0.37 -0.55 8.47 8.25 2bdeA1 GLN 105 HA 0.16 0.03 0.35 -0.75 4.36 4.15 2bdeA1 GLN 105 HB2 0.15 0.00 -0.10 -0.04 2.15 2.16 2bdeA1 GLN 105 HB3 0.18 0.10 0.07 -0.04 2.02 2.33 2bdeA1 GLN 105 HG2 0.33 -0.03 -0.20 -0.04 2.40 2.47 2bdeA1 GLN 105 HG3 0.18 -0.07 -0.11 -0.04 2.39 2.35 2bdeA1 GLN 105 HE21 0.15 -0.04 0.01 -0.04 6.97 7.05 2bdeA1 GLN 105 HE22 0.13 0.08 -0.20 -0.04 7.69 7.66 2bdeA1 LYS 106 H -0.03 0.57 -0.09 -0.55 8.42 8.32 2bdeA1 LYS 106 HA 0.01 0.05 0.29 -0.75 4.32 3.91 2bdeA1 LYS 106 HB2 -0.28 0.25 0.21 -0.04 1.87 2.01 2bdeA1 LYS 106 HB3 -0.14 0.01 -0.01 -0.04 1.79 1.61 2bdeA1 LYS 106 HG2 -0.23 -0.01 -0.08 -0.04 1.46 1.09 2bdeA1 LYS 106 HG3 -0.42 -0.02 -0.04 -0.04 1.46 0.94 2bdeA1 LYS 106 HD2 -0.10 0.03 -0.13 -0.04 1.69 1.45 2bdeA1 LYS 106 HD3 -0.05 -0.07 -0.13 -0.04 1.68 1.40 2bdeA1 LYS 106 HE2 -0.05 -0.09 -0.11 -0.04 2.99 2.70 2bdeA1 LYS 106 HE3 -0.10 0.02 -0.07 -0.04 2.99 2.79 2bdeA1 LYS 107 H -0.04 0.49 -0.19 -0.55 8.42 8.12 2bdeA1 LYS 107 HA -0.03 0.03 0.39 -0.75 4.32 3.95 2bdeA1 LYS 107 HB2 -0.04 -0.02 0.06 -0.04 1.87 1.83 2bdeA1 LYS 107 HB3 -0.04 -0.03 0.07 -0.04 1.79 1.75 2bdeA1 LYS 107 HG2 -0.04 -0.07 0.03 -0.04 1.46 1.34 2bdeA1 LYS 107 HG3 -0.04 0.35 0.10 -0.04 1.46 1.82 2bdeA1 LYS 107 HD2 -0.04 -0.05 -0.03 -0.04 1.69 1.53 2bdeA1 LYS 107 HD3 -0.04 -0.06 -0.01 -0.04 1.68 1.53 2bdeA1 LYS 107 HE2 -0.07 0.08 -0.30 -0.04 2.99 2.66 2bdeA1 LYS 107 HE3 -0.05 -0.01 -0.20 -0.04 2.99 2.69 2bdeA1 ILE 108 H -0.03 0.35 -0.40 -0.55 8.25 7.62 2bdeA1 ILE 108 HA -0.15 0.03 0.54 -0.75 4.18 3.85 2bdeA1 ILE 108 HB -0.17 0.10 0.20 -0.04 1.89 1.97 2bdeA1 ILE 108 HG12 -0.13 -0.08 0.02 -0.04 1.49 1.26 2bdeA1 ILE 108 HG13 -0.07 0.31 0.14 -0.04 1.21 1.54 2bdeA1 ILE 108 HG23 -0.61 -0.03 -0.14 -0.04 0.93 0.11 2bdeA1 ILE 108 HD13 -0.05 -0.07 -0.14 -0.04 0.88 0.58 2bdeA1 TYR 109 H 0.08 0.65 0.07 -0.55 8.29 8.54 2bdeA1 TYR 109 HA 0.04 0.12 0.81 -0.75 4.56 4.78 2bdeA1 TYR 109 HB2 0.04 0.16 0.08 -0.04 3.06 3.30 2bdeA1 TYR 109 HB3 0.06 0.02 0.12 -0.04 2.98 3.15 2bdeA1 TYR 109 HD2 0.10 0.07 -0.01 -0.04 7.15 7.27 2bdeA1 TYR 109 HE2 0.13 -0.06 -0.10 -0.04 6.85 6.77 2bdeA1 ARG 110 H 0.02 0.22 -0.39 -0.55 8.46 7.76 2bdeA1 ARG 110 HA 0.02 0.04 0.31 -0.75 4.34 3.95 2bdeA1 ARG 110 HB2 0.04 0.06 -0.09 -0.04 1.90 1.88 2bdeA1 ARG 110 HB3 0.02 -0.09 0.16 -0.04 1.80 1.85 2bdeA1 ARG 110 HG2 -0.01 0.03 -0.00 -0.04 1.67 1.65 2bdeA1 ARG 110 HG3 -0.01 0.08 -0.27 -0.04 1.67 1.43 2bdeA1 ARG 110 HD2 0.02 -0.02 -0.06 -0.04 3.22 3.12 2bdeA1 ARG 110 HD3 0.00 -0.05 -0.01 -0.04 3.22 3.12 2bdeA1 SER 111 H 0.09 0.24 -0.36 -0.55 8.46 7.88 2bdeA1 SER 111 HA 0.06 -0.05 0.36 -0.75 4.49 4.11 2bdeA1 SER 111 HB2 0.09 0.31 0.25 -0.04 3.95 4.56 2bdeA1 SER 111 HB3 0.13 0.24 -0.15 -0.04 3.93 4.11 2bdeA1 ILE 112 H 0.04 0.13 0.14 -0.55 8.25 8.01 2bdeA1 ILE 112 HA 0.00 0.19 0.74 -0.75 4.18 4.36 2bdeA1 ILE 112 HB 0.00 -0.00 0.06 -0.04 1.89 1.91 2bdeA1 ILE 112 HG12 -0.16 -0.13 0.11 -0.04 1.49 1.26 2bdeA1 ILE 112 HG13 0.13 0.08 0.12 -0.04 1.21 1.49 2bdeA1 ILE 112 HG23 -0.41 -0.01 -0.08 -0.04 0.93 0.39 2bdeA1 ILE 112 HD13 0.13 0.01 -0.01 -0.04 0.88 0.97 2bdeA1 TYR 113 H 0.14 0.02 -0.18 -0.55 8.29 7.72 2bdeA1 TYR 113 HA -0.05 0.25 0.84 -0.75 4.56 4.85 2bdeA1 TYR 113 HB2 -0.01 -0.02 -0.04 -0.04 3.06 2.95 2bdeA1 TYR 113 HB3 -0.04 0.09 0.05 -0.04 2.98 3.03 2bdeA1 TYR 113 HD2 0.00 0.05 -0.14 -0.04 7.15 7.03 2bdeA1 TYR 113 HE2 0.05 -0.04 -0.07 -0.04 6.85 6.76 2bdeA1 VAL 114 H 0.03 0.34 0.25 -0.55 8.24 8.30 2bdeA1 VAL 114 HA 0.03 0.21 0.69 -0.75 4.13 4.31 2bdeA1 VAL 114 HB -0.47 -0.07 -0.02 -0.04 2.12 1.52 2bdeA1 VAL 114 HG13 -0.27 0.02 -0.29 -0.04 0.97 0.40 2bdeA1 VAL 114 HG23 -0.42 0.03 -0.15 -0.04 0.95 0.37 2bdeA1 ASP 115 H 0.02 0.22 0.06 -0.55 8.40 8.15 2bdeA1 ASP 115 HA -0.06 0.19 0.85 -0.75 4.63 4.85 2bdeA1 ASP 115 HB2 0.04 0.09 0.01 -0.04 2.71 2.81 2bdeA1 ASP 115 HB3 0.10 0.00 0.22 -0.04 2.70 2.99 2bdeA1 LEU 116 H -0.16 0.28 0.03 -0.55 8.37 7.97 2bdeA1 LEU 116 HA -0.19 0.11 0.26 -0.75 4.35 3.78 2bdeA1 LEU 116 HB2 -0.12 -0.00 0.01 -0.04 1.64 1.49 2bdeA1 LEU 116 HB3 -0.11 0.05 0.01 -0.04 1.64 1.55 2bdeA1 LEU 116 HG -0.58 0.03 -0.03 -0.04 1.64 1.02 2bdeA1 LEU 116 HD13 -0.46 0.01 -0.10 -0.04 0.93 0.33 2bdeA1 LEU 116 HD23 -0.37 -0.03 -0.10 -0.04 0.89 0.35 2bdeA1 GLY 117 H -0.01 -0.03 -0.66 -0.55 8.43 7.18 2bdeA1 GLY 117 HA2 0.01 0.11 0.43 -0.51 4.01 4.05 2bdeA1 GLY 117 HA3 0.01 -0.01 0.20 -0.51 4.01 3.71 2bdeA1 ASP 118 H 0.10 0.49 -0.20 -0.55 8.40 8.23 2bdeA1 ASP 118 HA 0.06 0.10 0.53 -0.75 4.63 4.57 2bdeA1 ASP 118 HB2 0.13 -0.03 0.14 -0.04 2.71 2.91 2bdeA1 ASP 118 HB3 0.33 0.17 0.24 -0.04 2.70 3.40 2bdeA1 PRO 119 HA 0.04 0.18 0.34 -0.51 4.44 4.49 2bdeA1 PRO 119 HB2 0.02 -0.01 0.06 -0.04 2.28 2.31 2bdeA1 PRO 119 HB3 0.02 0.04 0.14 -0.04 2.02 2.18 2bdeA1 PRO 119 HG2 0.01 -0.03 0.00 -0.04 2.03 1.98 2bdeA1 PRO 119 HG3 0.02 0.03 0.08 -0.04 2.03 2.12 2bdeA1 PRO 119 HD2 0.03 -0.02 0.29 -0.04 3.68 3.94 2bdeA1 PRO 119 HD3 0.03 0.35 0.35 -0.04 3.65 4.33 2bdeA1 ASN 120 H -0.01 0.02 -0.80 -0.55 8.53 7.19 2bdeA1 ASN 120 HA -0.05 0.07 0.49 -0.75 4.76 4.51 2bdeA1 ASN 120 HB2 -0.21 0.05 0.00 -0.04 2.88 2.68 2bdeA1 ASN 120 HB3 -0.23 -0.16 0.07 -0.04 2.79 2.43 2bdeA1 ASN 120 HD21 -0.02 0.03 -0.01 -0.04 7.03 6.98 2bdeA1 ASN 120 HD22 -0.05 0.02 -0.01 -0.04 7.74 7.66 2bdeA1 TYR 121 H 0.09 0.55 -0.31 -0.55 8.29 8.07 2bdeA1 TYR 121 HA -0.03 0.13 0.84 -0.75 4.56 4.75 2bdeA1 TYR 121 HB2 -0.05 0.15 -0.02 -0.04 3.06 3.09 2bdeA1 TYR 121 HB3 -0.08 -0.00 -0.02 -0.04 2.98 2.84 2bdeA1 TYR 121 HD2 -0.02 0.14 -0.14 -0.04 7.15 7.08 2bdeA1 TYR 121 HE2 0.04 -0.02 -0.08 -0.04 6.85 6.74 2bdeA1 ALA 123 HA -0.05 -0.01 0.20 -0.75 4.34 3.72 2bdeA1 ALA 123 HB3 -0.04 -0.01 0.01 -0.04 1.41 1.33 2bdeA1 ILE 124 H -0.06 0.21 0.12 -0.55 8.25 7.97 2bdeA1 ILE 124 HA -0.01 0.13 0.75 -0.75 4.18 4.29 2bdeA1 ILE 124 HB -0.07 -0.08 -0.13 -0.04 1.89 1.57 2bdeA1 ILE 124 HG12 -0.04 0.01 -0.02 -0.04 1.49 1.40 2bdeA1 ILE 124 HG13 -0.04 0.12 0.08 -0.04 1.21 1.33 2bdeA1 ILE 124 HG23 -0.06 -0.02 -0.04 -0.04 0.93 0.77 2bdeA1 ILE 124 HD13 -0.10 -0.01 0.03 -0.04 0.88 0.76 2bdeA1 ASP 125 H -0.01 0.17 0.21 -0.55 8.40 8.22 2bdeA1 ASP 125 HA -0.06 0.10 0.61 -0.75 4.63 4.54 2bdeA1 ASP 125 HB2 0.07 0.15 0.16 -0.04 2.71 3.05 2bdeA1 ASP 125 HB3 0.01 -0.18 0.31 -0.04 2.70 2.79 2bdeA1 THR 126 H -0.24 0.24 0.29 -0.55 8.28 8.03 2bdeA1 THR 126 HA -0.16 0.29 0.99 -0.75 4.39 4.75 2bdeA1 THR 126 HB -0.85 0.01 0.09 -0.04 4.32 3.53 2bdeA1 THR 126 HG23 -0.12 0.10 -0.22 -0.04 1.22 0.94 2bdeA1 SER 127 H -0.63 0.26 0.11 -0.55 8.46 7.65 2bdeA1 SER 127 HA -0.94 0.14 0.52 -0.75 4.49 3.45 2bdeA1 SER 127 HB2 -0.68 0.02 0.15 -0.04 3.95 3.40 2bdeA1 SER 127 HB3 -1.08 0.06 0.05 -0.04 3.93 2.92 2bdeA1 PHE 128 H -0.73 0.02 -0.56 -0.55 8.34 6.51 2bdeA1 PHE 128 HA 0.10 0.19 0.77 -0.75 4.62 4.93 2bdeA1 PHE 128 HB2 0.14 0.01 0.09 -0.04 3.15 3.34 2bdeA1 PHE 128 HB3 0.14 0.09 -0.14 -0.04 3.06 3.11 2bdeA1 PHE 128 HD2 0.12 -0.03 -0.20 -0.04 7.28 7.13 2bdeA1 PHE 128 HE2 0.10 0.05 -0.08 -0.04 7.38 7.41 2bdeA1 PHE 128 HZ 0.13 0.07 -0.07 -0.04 7.32 7.41 2bdeA1 SER 129 H -0.30 0.27 -0.10 -0.55 8.46 7.78 2bdeA1 SER 129 HA -0.13 0.13 0.35 -0.75 4.49 4.08 2bdeA1 SER 129 HB2 -0.19 -0.06 0.17 -0.04 3.95 3.83 2bdeA1 SER 129 HB3 -0.22 0.11 0.04 -0.04 3.93 3.82 2bdeA1 ILE 130 H -0.06 0.10 -0.19 -0.55 8.25 7.55 2bdeA1 ILE 130 HA -0.14 0.11 0.18 -0.75 4.18 3.58 2bdeA1 ILE 130 HB 0.05 -0.09 -0.01 -0.04 1.89 1.79 2bdeA1 ILE 130 HG12 -0.12 -0.10 -0.06 -0.04 1.49 1.17 2bdeA1 ILE 130 HG13 -0.17 0.04 -0.08 -0.04 1.21 0.96 2bdeA1 ILE 130 HG23 -0.26 0.03 -0.25 -0.04 0.93 0.41 2bdeA1 ILE 130 HD13 -0.31 0.07 -0.49 -0.04 0.88 0.11 2bdeA1 ALA 131 H 0.20 0.07 -0.24 -0.55 8.40 7.88 2bdeA1 ALA 131 HA 0.35 0.05 0.28 -0.75 4.34 4.27 2bdeA1 ALA 131 HB3 0.31 0.02 0.03 -0.04 1.41 1.73 2bdeA1 PHE 132 H 0.39 0.50 -0.22 -0.55 8.34 8.46 2bdeA1 PHE 132 HA 0.16 -0.03 0.28 -0.75 4.62 4.28 2bdeA1 PHE 132 HB2 0.32 0.06 0.05 -0.04 3.15 3.54 2bdeA1 PHE 132 HB3 0.11 0.11 0.11 -0.04 3.06 3.35 2bdeA1 PHE 132 HD2 0.21 -0.01 -0.28 -0.04 7.28 7.16 2bdeA1 PHE 132 HE2 -0.05 -0.01 -0.08 -0.04 7.38 7.20 2bdeA1 PHE 132 HZ 0.01 0.09 -0.01 -0.04 7.32 7.37 2bdeA1 CYS 133 H 0.18 0.77 -0.12 -0.55 8.50 8.78 2bdeA1 CYS 133 HA 0.22 -0.01 0.32 -0.75 4.58 4.35 2bdeA1 CYS 133 HB2 -0.08 0.06 0.09 -0.04 2.97 3.00 2bdeA1 CYS 133 HB3 -0.08 0.01 -0.08 -0.04 2.97 2.78 2bdeA1 ILE 134 H 0.08 0.61 -0.09 -0.55 8.25 8.31 2bdeA1 ILE 134 HA 0.02 0.06 0.30 -0.75 4.18 3.81 2bdeA1 ILE 134 HB 0.04 0.04 0.08 -0.04 1.89 2.01 2bdeA1 ILE 134 HG12 -0.16 -0.06 -0.16 -0.04 1.49 1.06 2bdeA1 ILE 134 HG13 -0.08 0.18 -0.02 -0.04 1.21 1.24 2bdeA1 ILE 134 HG23 -0.22 -0.04 -0.05 -0.04 0.93 0.59 2bdeA1 ILE 134 HD13 -0.38 0.01 -0.15 -0.04 0.88 0.32 2bdeA1 LEU 135 H 0.26 0.68 -0.12 -0.55 8.37 8.64 2bdeA1 LEU 135 HA 0.24 0.03 0.42 -0.75 4.35 4.29 2bdeA1 LEU 135 HB2 0.24 -0.02 0.03 -0.04 1.64 1.85 2bdeA1 LEU 135 HB3 0.10 0.04 0.09 -0.04 1.64 1.83 2bdeA1 LEU 135 HG 0.02 -0.01 -0.28 -0.04 1.64 1.32 2bdeA1 LEU 135 HD13 -0.02 -0.00 -0.02 -0.04 0.93 0.84 2bdeA1 LEU 135 HD23 -0.17 -0.00 -0.11 -0.04 0.89 0.57 2bdeA1 TYR 136 H 0.27 0.77 0.02 -0.55 8.29 8.80 2bdeA1 TYR 136 HA 0.06 -0.04 0.26 -0.75 4.56 4.08 2bdeA1 TYR 136 HB2 0.26 0.02 0.07 -0.04 3.06 3.36 2bdeA1 TYR 136 HB3 0.20 0.11 0.02 -0.04 2.98 3.27 2bdeA1 TYR 136 HD2 0.12 0.03 -0.22 -0.04 7.15 7.03 2bdeA1 TYR 136 HE2 0.10 -0.08 -0.15 -0.04 6.85 6.68 2bdeA1 GLY 137 H 0.16 0.47 -0.57 -0.55 8.43 7.94 2bdeA1 GLY 137 HA2 0.03 0.00 0.43 -0.51 4.01 3.96 2bdeA1 GLY 137 HA3 0.05 0.16 0.27 -0.51 4.01 3.98 2bdeA1 GLN 138 H -0.08 0.49 0.02 -0.55 8.47 8.35 2bdeA1 GLN 138 HA -0.24 -0.01 0.50 -0.75 4.36 3.85 2bdeA1 GLN 138 HB2 -0.48 0.11 0.15 -0.04 2.15 1.89 2bdeA1 GLN 138 HB3 -1.58 -0.07 0.06 -0.04 2.02 0.38 2bdeA1 GLN 138 HG2 -0.36 -0.06 0.05 -0.04 2.40 1.99 2bdeA1 GLN 138 HG3 -0.18 0.12 0.13 -0.04 2.39 2.42 2bdeA1 GLN 138 HE21 0.05 0.13 -0.11 -0.04 6.97 7.00 2bdeA1 GLN 138 HE22 -0.11 -0.05 0.03 -0.04 7.69 7.52 2bdeA1 LEU 139 H -0.05 0.73 -0.21 -0.55 8.37 8.28 2bdeA1 LEU 139 HA 0.19 0.00 0.40 -0.75 4.35 4.19 2bdeA1 LEU 139 HB2 0.01 0.17 -0.07 -0.04 1.64 1.71 2bdeA1 LEU 139 HB3 -0.07 0.01 -0.10 -0.04 1.64 1.44 2bdeA1 LEU 139 HG 0.26 -0.01 -0.01 -0.04 1.64 1.83 2bdeA1 LEU 139 HD13 0.32 -0.00 -0.06 -0.04 0.93 1.14 2bdeA1 LEU 139 HD23 0.04 -0.02 -0.16 -0.04 0.89 0.71 2bdeA1 VAL 140 H -0.13 0.37 -0.49 -0.55 8.24 7.44 2bdeA1 VAL 140 HA -0.02 0.14 0.85 -0.75 4.13 4.34 2bdeA1 VAL 140 HB -0.10 -0.03 0.06 -0.04 2.12 2.01 2bdeA1 VAL 140 HG13 -0.30 0.01 0.04 -0.04 0.97 0.67 2bdeA1 VAL 140 HG23 -0.20 0.11 0.24 -0.04 0.95 1.05 2bdeA1 ASP 141 H -0.05 0.33 -0.05 -0.55 8.40 8.09 2bdeA1 ASP 141 HA 0.02 0.05 0.48 -0.75 4.63 4.43 2bdeA1 ASP 141 HB2 -0.03 0.12 0.23 -0.04 2.71 2.99 2bdeA1 ASP 141 HB3 0.02 -0.03 0.04 -0.04 2.70 2.69 2bdeA1 LEU 142 H 0.09 0.49 -0.09 -0.55 8.37 8.31 2bdeA1 LEU 142 HA 0.09 0.01 0.36 -0.75 4.35 4.05 2bdeA1 LEU 142 HB2 0.32 0.13 0.09 -0.04 1.64 2.14 2bdeA1 LEU 142 HB3 0.11 0.09 -0.07 -0.04 1.64 1.73 2bdeA1 LEU 142 HG 0.09 -0.03 -0.05 -0.04 1.64 1.62 2bdeA1 LEU 142 HD13 0.01 -0.02 -0.04 -0.04 0.93 0.84 2bdeA1 LEU 142 HD23 0.13 -0.01 -0.01 -0.04 0.89 0.96 2bdeA1 LYS 143 H 0.02 0.14 -0.62 -0.55 8.42 7.40 2bdeA1 LYS 143 HA -0.06 0.06 0.29 -0.75 4.32 3.85 2bdeA1 LYS 143 HB2 -0.08 0.08 0.13 -0.04 1.87 1.96 2bdeA1 LYS 143 HB3 0.00 0.09 0.17 -0.04 1.79 2.02 2bdeA1 LYS 143 HG2 -0.36 -0.10 0.01 -0.04 1.46 0.97 2bdeA1 LYS 143 HG3 -0.19 -0.01 -0.36 -0.04 1.46 0.86 2bdeA1 LYS 143 HD2 -0.15 -0.09 0.11 -0.04 1.69 1.52 2bdeA1 LYS 143 HD3 -0.18 0.16 0.11 -0.04 1.68 1.73 2bdeA1 LYS 143 HE2 -0.43 -0.23 0.12 -0.04 2.99 2.41 2bdeA1 LYS 143 HE3 -0.29 -0.09 0.04 -0.04 2.99 2.61 2bdeA1 ASP 144 H 0.05 0.47 -0.24 -0.55 8.40 8.13 2bdeA1 ASP 144 HA 0.04 0.00 0.38 -0.75 4.63 4.30 2bdeA1 ASP 144 HB2 0.08 0.13 0.17 -0.04 2.71 3.05 2bdeA1 ASP 144 HB3 0.09 -0.07 0.03 -0.04 2.70 2.71 2bdeA1 THR 145 H 0.03 0.27 -0.45 -0.55 8.28 7.58 2bdeA1 THR 145 HA 0.02 -0.00 0.48 -0.75 4.39 4.13 2bdeA1 THR 145 HB 0.03 0.16 0.21 -0.04 4.32 4.67 2bdeA1 THR 145 HG23 0.02 -0.03 -0.10 -0.04 1.22 1.06 2bdeA1 ASN 146 H -0.01 0.43 -0.04 -0.55 8.53 8.37 2bdeA1 ASN 146 HA -0.02 0.19 0.92 -0.75 4.76 5.10 2bdeA1 ASN 146 HB2 -0.01 0.00 0.01 -0.04 2.88 2.84 2bdeA1 ASN 146 HB3 -0.02 0.00 0.24 -0.04 2.79 2.98 2bdeA1 ASN 146 HD21 -0.02 -0.00 0.02 -0.04 7.03 6.99 2bdeA1 ASN 146 HD22 -0.01 0.01 0.03 -0.04 7.74 7.73 2bdeA1 PRO 147 HA -0.09 0.15 0.53 -0.51 4.44 4.51 2bdeA1 PRO 147 HB2 -0.08 -0.07 0.05 -0.04 2.28 2.13 2bdeA1 PRO 147 HB3 -0.08 0.10 0.08 -0.04 2.02 2.08 2bdeA1 PRO 147 HG2 -0.04 -0.08 0.01 -0.04 2.03 1.88 2bdeA1 PRO 147 HG3 -0.03 0.03 0.04 -0.04 2.03 2.03 2bdeA1 PRO 147 HD2 -0.02 0.10 0.09 -0.04 3.68 3.80 2bdeA1 PRO 147 HD3 -0.02 0.35 -0.44 -0.04 3.65 3.50 2bdeA1 ASP 148 H -0.04 0.03 -0.50 -0.55 8.40 7.34 2bdeA1 ASP 148 HA -0.05 0.12 0.52 -0.75 4.63 4.47 2bdeA1 ASP 148 HB2 -0.03 0.00 -0.05 -0.04 2.71 2.60 2bdeA1 ASP 148 HB3 -0.03 -0.00 0.05 -0.04 2.70 2.68 2bdeA1 LYS 149 H -0.05 0.26 -0.18 -0.55 8.42 7.89 2bdeA1 LYS 149 HA -0.05 0.14 0.48 -0.75 4.32 4.14 2bdeA1 LYS 149 HB2 -0.06 0.14 0.15 -0.04 1.87 2.05 2bdeA1 LYS 149 HB3 -0.05 0.00 0.11 -0.04 1.79 1.81 2bdeA1 LYS 149 HG2 -0.03 -0.09 -0.02 -0.04 1.46 1.28 2bdeA1 LYS 149 HG3 -0.03 -0.03 0.04 -0.04 1.46 1.41 2bdeA1 LYS 149 HD2 -0.02 0.02 0.01 -0.04 1.69 1.66 2bdeA1 LYS 149 HD3 -0.03 0.05 -0.12 -0.04 1.68 1.55 2bdeA1 LYS 149 HE2 -0.02 -0.02 -0.04 -0.04 2.99 2.87 2bdeA1 LYS 149 HE3 -0.02 -0.02 -0.00 -0.04 2.99 2.91 2bdeA1 PRO 151 HA -0.06 -0.02 0.16 -0.51 4.44 4.01 2bdeA1 PRO 151 HB2 -0.00 -0.08 -0.06 -0.04 2.28 2.10 2bdeA1 PRO 151 HB3 0.01 -0.08 0.10 -0.04 2.02 2.01 2bdeA1 PRO 151 HG2 0.07 -0.04 -0.00 -0.04 2.03 2.02 2bdeA1 PRO 151 HG3 0.00 0.06 0.13 -0.04 2.03 2.18 2bdeA1 PRO 151 HD2 -0.43 -0.06 -0.06 -0.04 3.68 3.08 2bdeA1 PRO 151 HD3 -0.36 0.13 -0.10 -0.04 3.65 3.28 2bdeA1 SER 152 H -0.02 0.04 0.14 -0.55 8.46 8.07 2bdeA1 SER 152 HA -0.16 0.27 0.61 -0.75 4.49 4.45 2bdeA1 SER 152 HB2 -0.01 0.05 0.20 -0.04 3.95 4.14 2bdeA1 SER 152 HB3 -0.02 0.10 0.14 -0.04 3.93 4.11 2bdeA1 TYR 153 H -0.13 0.23 0.21 -0.55 8.29 8.06 2bdeA1 TYR 153 HA 0.05 0.08 0.40 -0.75 4.56 4.34 2bdeA1 TYR 153 HB2 0.10 0.14 0.23 -0.04 3.06 3.49 2bdeA1 TYR 153 HB3 0.18 -0.03 -0.03 -0.04 2.98 3.06 2bdeA1 TYR 153 HD2 0.02 0.01 0.10 -0.04 7.15 7.24 2bdeA1 TYR 153 HE2 0.05 -0.00 0.04 -0.04 6.85 6.89 2bdeA1 GLN 154 H 0.20 0.06 -0.12 -0.55 8.47 8.07 2bdeA1 GLN 154 HA 0.18 0.03 0.49 -0.75 4.36 4.31 2bdeA1 GLN 154 HB2 0.10 0.05 -0.16 -0.04 2.15 2.11 2bdeA1 GLN 154 HB3 0.09 -0.02 -0.03 -0.04 2.02 2.02 2bdeA1 GLN 154 HG2 0.07 -0.01 -0.08 -0.04 2.40 2.34 2bdeA1 GLN 154 HG3 0.07 -0.04 0.00 -0.04 2.39 2.38 2bdeA1 GLN 154 HE21 0.01 0.01 -0.03 -0.04 6.97 6.91 2bdeA1 GLN 154 HE22 0.01 -0.01 -0.00 -0.04 7.69 7.65 2bdeA1 ALA 155 H 0.10 0.09 -0.38 -0.55 8.40 7.67 2bdeA1 ALA 155 HA 0.07 0.04 0.44 -0.75 4.34 4.15 2bdeA1 ALA 155 HB3 0.05 0.05 0.11 -0.04 1.41 1.58 2bdeA1 ILE 156 H 0.12 0.74 -0.10 -0.55 8.25 8.46 2bdeA1 ILE 156 HA 0.19 0.01 0.32 -0.75 4.18 3.95 2bdeA1 ILE 156 HB 0.18 0.12 0.07 -0.04 1.89 2.22 2bdeA1 ILE 156 HG12 -0.01 -0.02 -0.06 -0.04 1.49 1.36 2bdeA1 ILE 156 HG13 0.03 0.12 -0.19 -0.04 1.21 1.13 2bdeA1 ILE 156 HG23 0.13 -0.01 -0.18 -0.04 0.93 0.83 2bdeA1 ILE 156 HD13 -0.04 0.05 -0.09 -0.04 0.88 0.76 2bdeA1 ALA 157 H 0.36 0.48 -0.24 -0.55 8.40 8.46 2bdeA1 ALA 157 HA 0.37 -0.02 0.34 -0.75 4.34 4.28 2bdeA1 ALA 157 HB3 0.20 0.05 0.10 -0.04 1.41 1.72 2bdeA1 GLN 158 H 0.13 0.53 -0.19 -0.55 8.47 8.39 2bdeA1 GLN 158 HA 0.12 -0.03 0.38 -0.75 4.36 4.07 2bdeA1 GLN 158 HB2 0.06 0.14 0.20 -0.04 2.15 2.51 2bdeA1 GLN 158 HB3 0.07 -0.07 0.03 -0.04 2.02 2.01 2bdeA1 GLN 158 HG2 0.08 -0.06 0.04 -0.04 2.40 2.42 2bdeA1 GLN 158 HG3 0.09 0.11 0.11 -0.04 2.39 2.67 2bdeA1 GLN 158 HE21 0.05 -0.02 -0.02 -0.04 6.97 6.93 2bdeA1 GLN 158 HE22 0.06 -0.01 -0.01 -0.04 7.69 7.68 2bdeA1 ASP 159 H -0.01 0.72 -0.09 -0.55 8.40 8.48 2bdeA1 ASP 159 HA -0.30 -0.02 0.37 -0.75 4.63 3.92 2bdeA1 ASP 159 HB2 -0.17 0.12 0.17 -0.04 2.71 2.79 2bdeA1 ASP 159 HB3 -0.90 -0.07 -0.00 -0.04 2.70 1.69 2bdeA1 VAL 160 H -0.12 0.82 -0.04 -0.55 8.24 8.34 2bdeA1 VAL 160 HA -0.29 -0.04 0.35 -0.75 4.13 3.40 2bdeA1 VAL 160 HB -0.48 0.15 0.12 -0.04 2.12 1.87 2bdeA1 VAL 160 HG13 -0.83 -0.04 -0.13 -0.04 0.97 -0.07 2bdeA1 VAL 160 HG23 -0.14 0.06 -0.03 -0.04 0.95 0.80 2bdeA1 GLN 161 H 0.03 0.66 -0.16 -0.55 8.47 8.46 2bdeA1 GLN 161 HA 0.18 -0.08 0.36 -0.75 4.36 4.07 2bdeA1 GLN 161 HB2 0.36 0.06 0.10 -0.04 2.15 2.63 2bdeA1 GLN 161 HB3 0.16 0.16 0.13 -0.04 2.02 2.43 2bdeA1 GLN 161 HG2 0.18 0.01 -0.03 -0.04 2.40 2.52 2bdeA1 GLN 161 HG3 0.13 -0.03 -0.11 -0.04 2.39 2.35 2bdeA1 GLN 161 HE21 0.42 -0.08 -0.05 -0.04 6.97 7.22 2bdeA1 GLN 161 HE22 0.18 0.06 -0.04 -0.04 7.69 7.85 2bdeA1 TYR 162 H 0.10 0.68 -0.15 -0.55 8.29 8.37 2bdeA1 TYR 162 HA 0.01 -0.03 0.41 -0.75 4.56 4.20 2bdeA1 TYR 162 HB2 0.02 0.02 0.10 -0.04 3.06 3.16 2bdeA1 TYR 162 HB3 -0.07 0.19 0.21 -0.04 2.98 3.26 2bdeA1 TYR 162 HD2 0.16 0.02 -0.10 -0.04 7.15 7.19 2bdeA1 TYR 162 HE2 0.08 0.00 -0.03 -0.04 6.85 6.86 2bdeA1 CYS 163 H -0.02 0.67 -0.02 -0.55 8.50 8.58 2bdeA1 CYS 163 HA -0.05 -0.02 0.47 -0.75 4.58 4.23 2bdeA1 CYS 163 HB2 -0.16 0.12 0.18 -0.04 2.97 3.07 2bdeA1 CYS 163 HB3 -0.11 -0.07 0.03 -0.04 2.97 2.77 2bdeA1 VAL 164 H -0.17 0.80 0.01 -0.55 8.24 8.33 2bdeA1 VAL 164 HA -0.19 -0.05 0.30 -0.75 4.13 3.43 2bdeA1 VAL 164 HB -0.30 0.16 0.10 -0.04 2.12 2.04 2bdeA1 VAL 164 HG13 -0.98 -0.04 -0.14 -0.04 0.97 -0.23 2bdeA1 VAL 164 HG23 -0.16 0.06 -0.01 -0.04 0.95 0.80 2bdeA1 ASP 165 H -0.17 0.57 -0.41 -0.55 8.40 7.84 2bdeA1 ASP 165 HA -0.10 -0.04 0.47 -0.75 4.63 4.21 2bdeA1 ASP 165 HB2 -0.18 0.17 0.25 -0.04 2.71 2.91 2bdeA1 ASP 165 HB3 -0.12 -0.07 0.00 -0.04 2.70 2.46 2bdeA1 LYS 166 H -0.33 0.93 0.17 -0.55 8.42 8.63 2bdeA1 LYS 166 HA -0.20 0.00 0.44 -0.75 4.32 3.81 2bdeA1 LYS 166 HB2 -0.63 0.20 0.18 -0.04 1.87 1.58 2bdeA1 LYS 166 HB3 -0.18 -0.03 0.15 -0.04 1.79 1.68 2bdeA1 LYS 166 HG2 -0.13 -0.08 0.05 -0.04 1.46 1.26 2bdeA1 LYS 166 HG3 -0.25 0.03 0.04 -0.04 1.46 1.24 2bdeA1 LYS 166 HD2 -0.05 -0.05 -0.06 -0.04 1.69 1.49 2bdeA1 LYS 166 HD3 0.00 0.02 -0.01 -0.04 1.68 1.65 2bdeA1 LYS 166 HE2 0.36 0.03 -0.02 -0.04 2.99 3.31 2bdeA1 LYS 166 HE3 0.10 0.01 -0.02 -0.04 2.99 3.04 2bdeA1 VAL 167 H -0.16 0.85 0.05 -0.55 8.24 8.43 2bdeA1 VAL 167 HA -0.13 -0.07 0.37 -0.75 4.13 3.54 2bdeA1 VAL 167 HB -0.16 0.15 0.04 -0.04 2.12 2.11 2bdeA1 VAL 167 HG13 -0.30 0.06 -0.13 -0.04 0.97 0.56 2bdeA1 VAL 167 HG23 -0.18 -0.06 0.01 -0.04 0.95 0.68 2bdeA1 HIS 168 H -0.04 0.42 -0.71 -0.55 8.41 7.53 2bdeA1 HIS 168 HA -0.11 -0.07 0.64 -0.75 4.63 4.33 2bdeA1 HIS 168 HB2 -0.12 0.28 0.24 -0.04 3.26 3.62 2bdeA1 HIS 168 HB3 -0.07 -0.04 0.00 -0.04 3.20 3.05 2bdeA1 HIS 168 HD2 -0.03 -0.04 0.05 -0.04 6.97 6.91 2bdeA1 HIS 168 HE1 0.02 -0.07 -0.05 -0.04 7.75 7.61 2bdeA1 SER 169 H -0.03 0.47 0.18 -0.55 8.46 8.54 2bdeA1 SER 169 HA -0.02 0.10 0.80 -0.75 4.49 4.62 2bdeA1 SER 169 HB2 -0.02 -0.02 0.10 -0.04 3.95 3.97 2bdeA1 SER 169 HB3 -0.01 -0.03 0.10 -0.04 3.93 3.95 2bdeA1 ASP 170 H -0.07 0.86 0.13 -0.55 8.40 8.77 2bdeA1 ASP 170 HA -0.05 0.07 0.44 -0.75 4.63 4.34 2bdeA1 ASP 170 HB2 -0.08 0.06 -0.10 -0.04 2.71 2.55 2bdeA1 ASP 170 HB3 -0.09 -0.18 0.10 -0.04 2.70 2.49 2bdeA1 GLY 171 H -0.10 0.20 -0.27 -0.55 8.43 7.72 2bdeA1 GLY 171 HA2 -0.11 -0.02 0.21 -0.51 4.01 3.59 2bdeA1 GLY 171 HA3 -0.06 0.27 0.77 -0.51 4.01 4.48 2bdeA1 THR 172 H -0.09 0.11 -0.12 -0.55 8.28 7.63 2bdeA1 THR 172 HA -0.08 0.10 0.29 -0.75 4.39 3.95 2bdeA1 THR 172 HB -0.13 -0.01 0.16 -0.04 4.32 4.30 2bdeA1 THR 172 HG23 -0.10 0.01 -0.08 -0.04 1.22 1.02 2bdeA1 LEU 173 H -0.19 0.41 -0.04 -0.55 8.37 8.00 2bdeA1 LEU 173 HA -0.22 0.07 0.42 -0.75 4.35 3.87 2bdeA1 LEU 173 HB2 -0.38 0.06 0.02 -0.04 1.64 1.30 2bdeA1 LEU 173 HB3 -0.30 -0.03 0.14 -0.04 1.64 1.42 2bdeA1 LEU 173 HG -0.55 0.02 -0.04 -0.04 1.64 1.02 2bdeA1 LEU 173 HD13 -0.07 -0.02 -0.27 -0.04 0.93 0.54 2bdeA1 LEU 173 HD23 -0.48 -0.00 -0.04 -0.04 0.89 0.32 2bdeA1 LYS 174 H -0.21 0.16 -0.04 -0.55 8.42 7.78 2bdeA1 LYS 174 HA -0.12 -0.02 0.32 -0.75 4.32 3.74 2bdeA1 LYS 174 HB2 -0.29 0.11 0.06 -0.04 1.87 1.71 2bdeA1 LYS 174 HB3 -1.04 -0.02 0.08 -0.04 1.79 0.76 2bdeA1 LYS 174 HG2 -0.28 0.04 0.13 -0.04 1.46 1.30 2bdeA1 LYS 174 HG3 -0.59 -0.00 0.09 -0.04 1.46 0.92 2bdeA1 LYS 174 HD2 -0.97 -0.02 0.04 -0.04 1.69 0.70 2bdeA1 LYS 174 HD3 -0.26 -0.06 0.02 -0.04 1.68 1.34 2bdeA1 LYS 174 HE2 0.02 -0.04 0.02 -0.04 2.99 2.94 2bdeA1 LYS 174 HE3 -0.02 0.04 0.09 -0.04 2.99 3.05 2bdeA1 ASN 175 H -0.08 0.47 -0.50 -0.55 8.53 7.87 2bdeA1 ASN 175 HA 0.04 0.02 0.45 -0.75 4.76 4.52 2bdeA1 ASN 175 HB2 -0.04 0.19 0.09 -0.04 2.88 3.08 2bdeA1 ASN 175 HB3 -0.01 -0.00 -0.09 -0.04 2.79 2.65 2bdeA1 ASN 175 HD21 0.01 -0.01 -0.03 -0.04 7.03 6.95 2bdeA1 ASN 175 HD22 -0.00 0.01 -0.04 -0.04 7.74 7.66 2bdeA1 ILE 176 H -0.06 0.45 0.05 -0.55 8.25 8.14 2bdeA1 ILE 176 HA 0.00 0.06 0.37 -0.75 4.18 3.85 2bdeA1 ILE 176 HB -0.15 0.01 0.14 -0.04 1.89 1.85 2bdeA1 ILE 176 HG12 -0.08 0.29 0.20 -0.04 1.49 1.86 2bdeA1 ILE 176 HG13 -0.09 -0.07 0.03 -0.04 1.21 1.04 2bdeA1 ILE 176 HG23 0.02 -0.02 -0.11 -0.04 0.93 0.78 2bdeA1 ILE 176 HD13 -0.02 -0.01 0.01 -0.04 0.88 0.82 2bdeA1 ILE 177 H -0.06 0.40 -0.26 -0.55 8.25 7.78 2bdeA1 ILE 177 HA 0.16 0.05 0.39 -0.75 4.18 4.02 2bdeA1 ILE 177 HB -0.20 -0.05 -0.02 -0.04 1.89 1.57 2bdeA1 ILE 177 HG12 0.16 0.11 -0.56 -0.04 1.49 1.16 2bdeA1 ILE 177 HG13 0.26 -0.14 -0.14 -0.04 1.21 1.14 2bdeA1 ILE 177 HG23 0.06 0.15 -0.01 -0.04 0.93 1.09 2bdeA1 ILE 177 HD13 0.47 -0.01 -0.09 -0.04 0.88 1.21 2bdeA1 ILE 178 H 0.14 0.74 0.05 -0.55 8.25 8.62 2bdeA1 ILE 178 HA -0.02 -0.05 0.37 -0.75 4.18 3.73 2bdeA1 ILE 178 HB 0.28 0.02 0.17 -0.04 1.89 2.32 2bdeA1 ILE 178 HG12 0.02 -0.02 0.03 -0.04 1.49 1.47 2bdeA1 ILE 178 HG13 -0.03 0.03 0.02 -0.04 1.21 1.19 2bdeA1 ILE 178 HG23 0.07 0.03 0.01 -0.04 0.93 1.00 2bdeA1 ILE 178 HD13 -0.23 -0.02 0.06 -0.04 0.88 0.65 2bdeA1 LYS 179 H 0.04 0.34 -0.79 -0.55 8.42 7.46 2bdeA1 LYS 179 HA -0.01 0.11 0.74 -0.75 4.32 4.40 2bdeA1 LYS 179 HB2 0.03 0.16 0.09 -0.04 1.87 2.11 2bdeA1 LYS 179 HB3 0.01 -0.06 0.20 -0.04 1.79 1.90 2bdeA1 LYS 179 HG2 0.00 -0.04 0.00 -0.04 1.46 1.39 2bdeA1 LYS 179 HG3 0.01 -0.07 -0.15 -0.04 1.46 1.21 2bdeA1 LYS 179 HD2 0.01 -0.07 -0.03 -0.04 1.69 1.56 2bdeA1 LYS 179 HD3 0.01 0.14 -0.06 -0.04 1.68 1.73 2bdeA1 LYS 179 HE2 0.01 0.02 0.01 -0.04 2.99 2.99 2bdeA1 LYS 179 HE3 0.01 -0.02 0.01 -0.04 2.99 2.94 2bdeA1 ASN 180 H 0.01 0.44 -0.30 -0.55 8.53 8.13 2bdeA1 ASN 180 HA -0.02 0.12 0.48 -0.75 4.76 4.59 2bdeA1 ASN 180 HB2 0.25 0.20 -0.02 -0.04 2.88 3.26 2bdeA1 ASN 180 HB3 0.03 -0.29 0.25 -0.04 2.79 2.74 2bdeA1 ASN 180 HD21 0.05 -0.06 0.02 -0.04 7.03 6.99 2bdeA1 ASN 180 HD22 0.13 0.17 -0.09 -0.04 7.74 7.91 2bdeA1 LEU 181 H -0.14 0.25 0.03 -0.55 8.37 7.95 2bdeA1 LEU 181 HA -0.14 -0.13 0.45 -0.75 4.35 3.78 2bdeA1 LEU 181 HB2 -0.95 0.05 0.24 -0.04 1.64 0.94 2bdeA1 LEU 181 HB3 -1.27 -0.01 0.11 -0.04 1.64 0.43 2bdeA1 LEU 181 HG -0.26 0.20 0.16 -0.04 1.64 1.71 2bdeA1 LEU 181 HD13 -0.46 -0.00 0.06 -0.04 0.93 0.49 2bdeA1 LEU 181 HD23 -0.17 -0.03 -0.06 -0.04 0.89 0.60 2bdeA1 LYS 182 H -0.03 -0.21 0.65 -0.55 8.42 8.28 2bdeA1 LYS 182 HA 0.09 0.12 0.42 -0.75 4.32 4.19 2bdeA1 LYS 182 HB2 0.05 0.25 0.16 -0.04 1.87 2.29 2bdeA1 LYS 182 HB3 -0.03 -0.06 -0.33 -0.04 1.79 1.33 2bdeA1 LYS 182 HG2 0.01 -0.02 -0.05 -0.04 1.46 1.36 2bdeA1 LYS 182 HG3 -0.01 -0.02 -0.16 -0.04 1.46 1.22 2bdeA1 LYS 182 HD2 0.06 -0.00 0.15 -0.04 1.69 1.85 2bdeA1 LYS 182 HD3 0.08 0.03 0.08 -0.04 1.68 1.83 2bdeA1 LYS 182 HE2 0.01 -0.00 0.01 -0.04 2.99 2.97 2bdeA1 LYS 182 HE3 0.01 -0.02 0.03 -0.04 2.99 2.96 2bdeA1 LYS 183 H -0.11 0.64 0.46 -0.55 8.42 8.85 2bdeA1 LYS 183 HA -0.16 0.18 0.78 -0.75 4.32 4.36 2bdeA1 LYS 183 HB2 -0.24 0.04 0.12 -0.04 1.87 1.75 2bdeA1 LYS 183 HB3 -0.59 0.05 0.19 -0.04 1.79 1.40 2bdeA1 LYS 183 HG2 -0.71 -0.08 -0.11 -0.04 1.46 0.52 2bdeA1 LYS 183 HG3 -0.28 0.01 0.09 -0.04 1.46 1.23 2bdeA1 LYS 183 HD2 -0.27 0.05 0.02 -0.04 1.69 1.45 2bdeA1 LYS 183 HD3 -0.91 -0.01 -0.05 -0.04 1.68 0.67 2bdeA1 LYS 183 HE2 -0.21 -0.07 -0.02 -0.04 2.99 2.65 2bdeA1 LYS 183 HE3 -0.15 0.01 0.00 -0.04 2.99 2.82 2bdeA1 TYR 184 H -0.01 -0.06 0.24 -0.55 8.29 7.91 2bdeA1 TYR 184 HA 0.14 0.15 0.97 -0.75 4.56 5.06 2bdeA1 TYR 184 HB2 0.13 0.03 0.07 -0.04 3.06 3.25 2bdeA1 TYR 184 HB3 0.39 -0.05 -0.01 -0.04 2.98 3.26 2bdeA1 TYR 184 HD2 0.11 -0.02 -0.10 -0.04 7.15 7.10 2bdeA1 TYR 184 HE2 0.01 0.12 -0.18 -0.04 6.85 6.75 2bdeA1 VAL 185 H 0.05 -0.04 0.10 -0.55 8.24 7.81 2bdeA1 VAL 185 HA -0.33 0.20 0.92 -0.75 4.13 4.16 2bdeA1 VAL 185 HB -0.45 -0.03 -0.01 -0.04 2.12 1.58 2bdeA1 VAL 185 HG13 -0.03 -0.00 -0.03 -0.04 0.97 0.87 2bdeA1 VAL 185 HG23 -0.03 0.05 -0.27 -0.04 0.95 0.65 2bdeA1 ILE 186 H -0.10 0.58 0.07 -0.55 8.25 8.24 2bdeA1 ILE 186 HA 0.02 0.19 0.83 -0.75 4.18 4.47 2bdeA1 ILE 186 HB 0.01 0.05 -0.03 -0.04 1.89 1.89 2bdeA1 ILE 186 HG12 0.02 -0.05 -0.14 -0.04 1.49 1.27 2bdeA1 ILE 186 HG13 -0.01 -0.04 -0.13 -0.04 1.21 0.99 2bdeA1 ILE 186 HG23 0.03 -0.01 -0.43 -0.04 0.93 0.48 2bdeA1 ILE 186 HD13 0.00 0.05 -0.17 -0.04 0.88 0.72 2bdeA1 ARG 187 H 0.03 0.16 0.09 -0.55 8.46 8.18 2bdeA1 ARG 187 HA 0.02 0.19 0.88 -0.75 4.34 4.67 2bdeA1 ARG 187 HB2 0.11 -0.01 0.02 -0.04 1.90 1.98 2bdeA1 ARG 187 HB3 0.30 0.04 0.08 -0.04 1.80 2.17 2bdeA1 ARG 187 HG2 -0.05 0.01 -0.12 -0.04 1.67 1.48 2bdeA1 ARG 187 HG3 -0.03 -0.07 -0.20 -0.04 1.67 1.33 2bdeA1 ARG 187 HD2 -0.36 0.03 0.00 -0.04 3.22 2.86 2bdeA1 ARG 187 HD3 -0.94 0.08 -0.18 -0.04 3.22 2.14 2bdeA1 GLU 188 H -0.07 0.31 0.13 -0.55 8.60 8.43 2bdeA1 GLU 188 HA -0.21 0.08 0.46 -0.75 4.29 3.87 2bdeA1 GLU 188 HB2 -0.15 -0.08 0.08 -0.04 2.09 1.91 2bdeA1 GLU 188 HB3 -0.08 0.24 0.05 -0.04 1.99 2.15 2bdeA1 GLU 188 HG2 -0.07 0.06 -0.13 -0.04 2.34 2.16 2bdeA1 GLU 188 HG3 -0.13 -0.14 0.08 -0.04 2.34 2.11 2bdeA1 LYS 189 H -0.63 0.23 0.13 -0.55 8.42 7.59 2bdeA1 LYS 189 HA -1.46 0.12 0.44 -0.75 4.32 2.67 2bdeA1 LYS 189 HB2 -0.33 0.10 0.10 -0.04 1.87 1.69 2bdeA1 LYS 189 HB3 -0.83 0.06 0.12 -0.04 1.79 1.10 2bdeA1 LYS 189 HG2 -0.23 -0.03 0.09 -0.04 1.46 1.26 2bdeA1 LYS 189 HG3 -0.21 -0.01 -0.05 -0.04 1.46 1.15 2bdeA1 LYS 189 HD2 -0.07 0.04 -0.03 -0.04 1.69 1.60 2bdeA1 LYS 189 HD3 -0.01 0.05 0.01 -0.04 1.68 1.70 2bdeA1 LYS 189 HE2 -0.02 0.03 -0.01 -0.04 2.99 2.95 2bdeA1 LYS 189 HE3 -0.04 -0.01 0.01 -0.04 2.99 2.90 2bdeA1 GLU 190 H -0.25 0.07 -0.22 -0.55 8.60 7.66 2bdeA1 GLU 190 HA -0.12 0.11 0.30 -0.75 4.29 3.82 2bdeA1 GLU 190 HB2 -0.11 -0.04 -0.01 -0.04 2.09 1.89 2bdeA1 GLU 190 HB3 -0.08 0.10 -0.00 -0.04 1.99 1.97 2bdeA1 GLU 190 HG2 -0.08 0.06 -0.01 -0.04 2.34 2.27 2bdeA1 GLU 190 HG3 -0.09 0.07 0.02 -0.04 2.34 2.29 2bdeA1 VAL 191 H -0.17 0.30 -0.38 -0.55 8.24 7.43 2bdeA1 VAL 191 HA -0.06 0.04 0.40 -0.75 4.13 3.76 2bdeA1 VAL 191 HB -0.08 0.14 0.18 -0.04 2.12 2.32 2bdeA1 VAL 191 HG13 -0.00 0.03 -0.11 -0.04 0.97 0.85 2bdeA1 VAL 191 HG23 -0.06 -0.03 0.04 -0.04 0.95 0.86 2bdeA1 VAL 192 H -0.12 0.22 0.02 -0.55 8.24 7.82 2bdeA1 VAL 192 HA 0.03 0.03 0.44 -0.75 4.13 3.87 2bdeA1 VAL 192 HB 0.02 0.07 0.14 -0.04 2.12 2.31 2bdeA1 VAL 192 HG13 0.09 0.00 -0.19 -0.04 0.97 0.84 2bdeA1 VAL 192 HG23 0.21 0.02 0.07 -0.04 0.95 1.21 2bdeA1 GLU 193 H -0.07 0.45 -0.26 -0.55 8.60 8.18 2bdeA1 GLU 193 HA 0.02 0.06 0.47 -0.75 4.29 4.09 2bdeA1 GLU 193 HB2 -0.06 0.03 0.10 -0.04 2.09 2.11 2bdeA1 GLU 193 HB3 -0.03 0.02 -0.02 -0.04 1.99 1.91 2bdeA1 GLU 193 HG2 -0.02 0.01 -0.02 -0.04 2.34 2.28 2bdeA1 GLU 193 HG3 -0.04 0.02 -0.05 -0.04 2.34 2.22 2bdeA1 GLY 194 H -0.01 0.58 -0.06 -0.55 8.43 8.40 2bdeA1 GLY 194 HA2 0.15 0.14 0.36 -0.51 4.01 4.15 2bdeA1 GLY 194 HA3 0.04 0.00 0.29 -0.51 4.01 3.83 2bdeA1 LEU 195 H 0.02 0.51 -0.17 -0.55 8.37 8.19 2bdeA1 LEU 195 HA 0.02 0.03 0.38 -0.75 4.35 4.02 2bdeA1 LEU 195 HB2 0.00 0.06 0.15 -0.04 1.64 1.81 2bdeA1 LEU 195 HB3 -0.04 0.02 -0.01 -0.04 1.64 1.57 2bdeA1 LEU 195 HG -0.00 0.14 0.04 -0.04 1.64 1.78 2bdeA1 LEU 195 HD13 0.05 -0.03 -0.08 -0.04 0.93 0.82 2bdeA1 LEU 195 HD23 0.00 -0.01 -0.05 -0.04 0.89 0.80 2bdeA1 LYS 196 H 0.06 0.43 -0.21 -0.55 8.42 8.15 2bdeA1 LYS 196 HA 0.07 0.01 0.38 -0.75 4.32 4.02 2bdeA1 LYS 196 HB2 0.07 0.14 0.18 -0.04 1.87 2.22 2bdeA1 LYS 196 HB3 0.07 -0.07 0.05 -0.04 1.79 1.80 2bdeA1 LYS 196 HG2 0.03 -0.05 0.04 -0.04 1.46 1.44 2bdeA1 LYS 196 HG3 0.03 0.17 0.13 -0.04 1.46 1.75 2bdeA1 LYS 196 HD2 0.04 -0.08 -0.03 -0.04 1.69 1.58 2bdeA1 LYS 196 HD3 0.04 0.01 -0.03 -0.04 1.68 1.66 2bdeA1 LYS 196 HE2 0.04 0.03 0.01 -0.04 2.99 3.03 2bdeA1 LYS 196 HE3 0.03 -0.02 -0.00 -0.04 2.99 2.95 2bdeA1 HIS 197 H 0.24 0.40 -0.38 -0.55 8.41 8.12 2bdeA1 HIS 197 HA 0.11 -0.04 0.46 -0.75 4.63 4.41 2bdeA1 HIS 197 HB2 0.07 0.00 0.13 -0.04 3.26 3.43 2bdeA1 HIS 197 HB3 0.20 0.21 0.24 -0.04 3.20 3.80 2bdeA1 HIS 197 HD2 -0.06 0.31 0.02 -0.04 6.97 7.19 2bdeA1 HIS 197 HE1 0.08 -0.08 -0.00 -0.04 7.75 7.71 2bdeA1 PHE 198 H 0.47 0.59 0.06 -0.55 8.34 8.91 2bdeA1 PHE 198 HA -0.18 0.04 0.41 -0.75 4.62 4.13 2bdeA1 PHE 198 HB2 0.01 0.04 0.13 -0.04 3.15 3.29 2bdeA1 PHE 198 HB3 0.01 -0.02 -0.07 -0.04 3.06 2.93 2bdeA1 PHE 198 HD2 0.01 0.08 0.01 -0.04 7.28 7.34 2bdeA1 PHE 198 HE2 0.04 0.14 -0.06 -0.04 7.38 7.45 2bdeA1 PHE 198 HZ 0.06 0.07 -0.31 -0.04 7.32 7.10 2bdeA1 ILE 199 H 0.17 0.52 -0.23 -0.55 8.25 8.17 2bdeA1 ILE 199 HA 0.12 0.32 0.57 -0.75 4.18 4.44 2bdeA1 ILE 199 HB 0.08 0.04 0.17 -0.04 1.89 2.14 2bdeA1 ILE 199 HG12 0.08 0.02 0.14 -0.04 1.49 1.69 2bdeA1 ILE 199 HG13 0.09 0.13 0.08 -0.04 1.21 1.47 2bdeA1 ILE 199 HG23 0.05 -0.03 -0.07 -0.04 0.93 0.84 2bdeA1 ILE 199 HD13 -0.02 0.00 0.04 -0.04 0.88 0.86 2bdeA1 ARG 200 H 0.14 0.53 -0.15 -0.55 8.46 8.42 2bdeA1 ARG 200 HA 0.05 -0.05 0.42 -0.75 4.34 4.01 2bdeA1 ARG 200 HB2 0.20 0.25 0.21 -0.04 1.90 2.52 2bdeA1 ARG 200 HB3 0.05 -0.11 0.18 -0.04 1.80 1.87 2bdeA1 ARG 200 HG2 0.09 0.14 0.13 -0.04 1.67 1.99 2bdeA1 ARG 200 HG3 0.12 -0.09 0.06 -0.04 1.67 1.72 2bdeA1 ARG 200 HD2 0.04 -0.08 0.04 -0.04 3.22 3.18 2bdeA1 ARG 200 HD3 0.02 -0.04 0.09 -0.04 3.22 3.24 2bdeA1 TYR 201 H 0.18 0.35 -1.03 -0.55 8.29 7.25 2bdeA1 TYR 201 HA -0.07 0.13 0.96 -0.75 4.56 4.82 2bdeA1 TYR 201 HB2 -0.20 0.14 0.15 -0.04 3.06 3.10 2bdeA1 TYR 201 HB3 -0.13 -0.00 0.24 -0.04 2.98 3.04 2bdeA1 TYR 201 HD2 -0.20 0.07 -0.14 -0.04 7.15 6.84 2bdeA1 TYR 201 HE2 -0.16 -0.06 -0.02 -0.04 6.85 6.57 2bdeA1 GLY 202 H 0.06 0.35 -0.09 -0.55 8.43 8.21 2bdeA1 GLY 202 HA2 0.05 -0.05 0.33 -0.51 4.01 3.83 2bdeA1 GLY 202 HA3 0.04 0.01 0.40 -0.51 4.01 3.94 2bdeA1 LYS 203 H 0.12 0.21 -0.38 -0.55 8.42 7.82 2bdeA1 LYS 203 HA 0.12 0.18 0.69 -0.75 4.32 4.56 2bdeA1 LYS 203 HB2 0.14 0.13 0.04 -0.04 1.87 2.14 2bdeA1 LYS 203 HB3 0.23 -0.17 -0.18 -0.04 1.79 1.62 2bdeA1 LYS 203 HG2 0.18 -0.17 -0.29 -0.04 1.46 1.14 2bdeA1 LYS 203 HG3 0.12 0.17 -0.05 -0.04 1.46 1.65 2bdeA1 LYS 203 HD2 0.32 -0.16 -0.06 -0.04 1.69 1.75 2bdeA1 LYS 203 HD3 0.16 -0.02 -0.10 -0.04 1.68 1.67 2bdeA1 LYS 203 HE2 0.03 -0.02 0.02 -0.04 2.99 2.98 2bdeA1 LYS 203 HE3 -0.09 0.23 0.07 -0.04 2.99 3.16 2bdeA1 LYS 204 H 0.15 0.54 0.26 -0.55 8.42 8.82 2bdeA1 LYS 204 HA 0.17 0.09 0.76 -0.75 4.32 4.58 2bdeA1 LYS 204 HB2 0.21 0.05 0.27 -0.04 1.87 2.36 2bdeA1 LYS 204 HB3 0.26 -0.11 0.04 -0.04 1.79 1.94 2bdeA1 LYS 204 HG2 0.13 -0.05 0.00 -0.04 1.46 1.50 2bdeA1 LYS 204 HG3 0.12 0.18 0.04 -0.04 1.46 1.76 2bdeA1 LYS 204 HD2 0.12 0.06 0.07 -0.04 1.69 1.91 2bdeA1 LYS 204 HD3 0.18 -0.09 0.02 -0.04 1.68 1.75 2bdeA1 LYS 204 HE2 0.08 -0.06 0.02 -0.04 2.99 2.99 2bdeA1 LYS 204 HE3 0.08 0.09 0.06 -0.04 2.99 3.17 2bdeA1 ILE 205 H 0.21 0.25 0.27 -0.55 8.25 8.42 2bdeA1 ILE 205 HA 0.21 0.21 0.97 -0.75 4.18 4.82 2bdeA1 ILE 205 HB 0.19 0.17 0.19 -0.04 1.89 2.39 2bdeA1 ILE 205 HG12 0.06 -0.07 -0.03 -0.04 1.49 1.40 2bdeA1 ILE 205 HG13 0.08 0.01 -0.11 -0.04 1.21 1.14 2bdeA1 ILE 205 HG23 0.31 -0.03 -0.11 -0.04 0.93 1.07 2bdeA1 ILE 205 HD13 0.14 -0.03 -0.21 -0.04 0.88 0.74 2bdeA1 PHE 206 H 0.03 0.74 0.46 -0.55 8.34 9.01 2bdeA1 PHE 206 HA 0.33 0.19 0.89 -0.75 4.62 5.28 2bdeA1 PHE 206 HB2 0.35 -0.03 -0.01 -0.04 3.15 3.41 2bdeA1 PHE 206 HB3 0.39 0.01 -0.20 -0.04 3.06 3.22 2bdeA1 PHE 206 HD2 0.05 0.04 -0.32 -0.04 7.28 7.01 2bdeA1 PHE 206 HE2 -0.20 0.01 -0.32 -0.04 7.38 6.83 2bdeA1 PHE 206 HZ -0.46 0.02 -0.20 -0.04 7.32 6.64 2bdeA1 ILE 207 H 0.17 0.43 0.38 -0.55 8.25 8.68 2bdeA1 ILE 207 HA -0.19 0.15 1.31 -0.75 4.18 4.70 2bdeA1 ILE 207 HB -0.16 -0.02 0.08 -0.04 1.89 1.74 2bdeA1 ILE 207 HG12 -0.34 0.09 0.17 -0.04 1.49 1.37 2bdeA1 ILE 207 HG13 -0.12 -0.08 -0.01 -0.04 1.21 0.96 2bdeA1 ILE 207 HG23 -0.35 -0.01 -0.17 -0.04 0.93 0.35 2bdeA1 ILE 207 HD13 -0.77 -0.01 -0.09 -0.04 0.88 -0.03 2bdeA1 LEU 208 H -0.00 0.54 0.27 -0.55 8.37 8.64 2bdeA1 LEU 208 HA 0.01 0.35 1.09 -0.75 4.35 5.05 2bdeA1 LEU 208 HB2 -0.32 -0.01 -0.01 -0.04 1.64 1.26 2bdeA1 LEU 208 HB3 -0.15 0.04 -0.05 -0.04 1.64 1.44 2bdeA1 LEU 208 HG 0.12 -0.06 0.05 -0.04 1.64 1.71 2bdeA1 LEU 208 HD13 -0.72 0.00 -0.15 -0.04 0.93 0.02 2bdeA1 LEU 208 HD23 0.21 -0.00 -0.18 -0.04 0.89 0.87 2bdeA1 THR 209 H 0.03 0.60 0.34 -0.55 8.28 8.70 2bdeA1 THR 209 HA 0.04 0.23 1.08 -0.75 4.39 4.99 2bdeA1 THR 209 HB 0.03 0.10 0.12 -0.04 4.32 4.53 2bdeA1 THR 209 HG23 0.08 0.02 0.09 -0.04 1.22 1.37 2bdeA1 ASN 210 H 0.04 0.24 0.23 -0.55 8.53 8.49 2bdeA1 ASN 210 HA 0.03 -0.02 0.89 -0.75 4.76 4.91 2bdeA1 ASN 210 HB2 0.01 0.05 0.17 -0.04 2.88 3.06 2bdeA1 ASN 210 HB3 0.01 0.08 0.21 -0.04 2.79 3.04 2bdeA1 ASN 210 HD21 0.09 0.01 0.04 -0.04 7.03 7.12 2bdeA1 ASN 210 HD22 0.04 0.09 0.10 -0.04 7.74 7.92 2bdeA1 SER 211 H 0.07 0.06 -0.11 -0.55 8.46 7.94 2bdeA1 SER 211 HA 0.02 0.28 0.98 -0.75 4.49 5.02 2bdeA1 SER 211 HB2 0.20 0.01 0.06 -0.04 3.95 4.18 2bdeA1 SER 211 HB3 0.10 -0.00 0.13 -0.04 3.93 4.12 2bdeA1 GLU 212 H 0.05 0.15 0.17 -0.55 8.60 8.43 2bdeA1 GLU 212 HA 0.12 0.16 0.44 -0.75 4.29 4.26 2bdeA1 GLU 212 HB2 0.06 0.07 0.18 -0.04 2.09 2.36 2bdeA1 GLU 212 HB3 0.12 -0.16 0.02 -0.04 1.99 1.92 2bdeA1 GLU 212 HG2 0.09 0.06 0.10 -0.04 2.34 2.55 2bdeA1 GLU 212 HG3 0.06 0.10 0.07 -0.04 2.34 2.52 2bdeA1 TYR 213 H 0.25 0.26 0.17 -0.55 8.29 8.42 2bdeA1 TYR 213 HA 0.11 0.09 0.44 -0.75 4.56 4.45 2bdeA1 TYR 213 HB2 0.10 0.09 0.09 -0.04 3.06 3.30 2bdeA1 TYR 213 HB3 0.08 0.04 0.10 -0.04 2.98 3.16 2bdeA1 TYR 213 HD2 0.11 0.02 -0.07 -0.04 7.15 7.17 2bdeA1 TYR 213 HE2 0.22 0.14 -0.01 -0.04 6.85 7.16 2bdeA1 SER 214 H 0.15 0.14 -0.03 -0.55 8.46 8.17 2bdeA1 SER 214 HA -0.04 0.16 0.34 -0.75 4.49 4.19 2bdeA1 SER 214 HB2 0.05 0.08 0.01 -0.04 3.95 4.05 2bdeA1 SER 214 HB3 0.08 0.09 0.10 -0.04 3.93 4.17 2bdeA1 TYR 215 H 0.16 0.04 -0.49 -0.55 8.29 7.45 2bdeA1 TYR 215 HA -0.04 0.15 0.58 -0.75 4.56 4.50 2bdeA1 TYR 215 HB2 -0.00 0.03 0.04 -0.04 3.06 3.08 2bdeA1 TYR 215 HB3 0.00 0.02 0.07 -0.04 2.98 3.04 2bdeA1 TYR 215 HD2 -0.01 0.04 -0.08 -0.04 7.15 7.06 2bdeA1 TYR 215 HE2 0.01 0.09 0.04 -0.04 6.85 6.95 2bdeA1 SER 216 H 0.06 0.45 -0.06 -0.55 8.46 8.36 2bdeA1 SER 216 HA -0.15 -0.03 0.42 -0.75 4.49 3.97 2bdeA1 SER 216 HB2 0.03 0.09 0.18 -0.04 3.95 4.20 2bdeA1 SER 216 HB3 -0.04 -0.02 -0.02 -0.04 3.93 3.81 2bdeA1 LYS 217 H -0.33 0.79 -0.11 -0.55 8.42 8.22 2bdeA1 LYS 217 HA -0.13 -0.01 0.38 -0.75 4.32 3.81 2bdeA1 LYS 217 HB2 -0.63 0.05 0.05 -0.04 1.87 1.30 2bdeA1 LYS 217 HB3 -0.17 0.11 0.02 -0.04 1.79 1.71 2bdeA1 LYS 217 HG2 0.45 -0.10 0.10 -0.04 1.46 1.86 2bdeA1 LYS 217 HG3 0.15 0.04 0.02 -0.04 1.46 1.62 2bdeA1 LYS 217 HD2 0.05 0.07 -0.02 -0.04 1.69 1.75 2bdeA1 LYS 217 HD3 0.04 0.02 -0.15 -0.04 1.68 1.55 2bdeA1 LYS 217 HE2 0.19 0.00 0.00 -0.04 2.99 3.14 2bdeA1 LYS 217 HE3 0.11 0.02 -0.01 -0.04 2.99 3.07 2bdeA1 LEU 218 H -0.22 0.25 -0.54 -0.55 8.37 7.31 2bdeA1 LEU 218 HA -0.10 0.08 0.51 -0.75 4.35 4.09 2bdeA1 LEU 218 HB2 -0.24 0.11 0.23 -0.04 1.64 1.70 2bdeA1 LEU 218 HB3 -0.24 -0.03 -0.01 -0.04 1.64 1.32 2bdeA1 LEU 218 HG -0.08 -0.00 0.06 -0.04 1.64 1.58 2bdeA1 LEU 218 HD13 -0.03 0.01 -0.01 -0.04 0.93 0.85 2bdeA1 LEU 218 HD23 -0.04 0.03 0.05 -0.04 0.89 0.89 2bdeA1 LEU 219 H -0.40 0.40 0.00 -0.55 8.37 7.83 2bdeA1 LEU 219 HA -0.18 0.07 0.53 -0.75 4.35 4.02 2bdeA1 LEU 219 HB2 -0.38 0.07 0.17 -0.04 1.64 1.46 2bdeA1 LEU 219 HB3 -0.20 -0.00 -0.07 -0.04 1.64 1.33 2bdeA1 LEU 219 HG -0.15 -0.02 0.00 -0.04 1.64 1.43 2bdeA1 LEU 219 HD13 -0.44 0.02 -0.04 -0.04 0.93 0.43 2bdeA1 LEU 219 HD23 -0.03 -0.01 -0.02 -0.04 0.89 0.79 2bdeA1 LEU 220 H -0.39 0.65 -0.02 -0.55 8.37 8.06 2bdeA1 LEU 220 HA -0.35 0.03 0.29 -0.75 4.35 3.57 2bdeA1 LEU 220 HB2 -0.91 0.25 0.12 -0.04 1.64 1.06 2bdeA1 LEU 220 HB3 -1.94 -0.03 -0.10 -0.04 1.64 -0.47 2bdeA1 LEU 220 HG -0.56 0.01 -0.09 -0.04 1.64 0.96 2bdeA1 LEU 220 HD13 -0.26 -0.01 -0.10 -0.04 0.93 0.51 2bdeA1 LEU 220 HD23 -0.66 0.01 -0.11 -0.04 0.89 0.08 2bdeA1 ASP 221 H -0.41 0.45 -0.24 -0.55 8.40 7.65 2bdeA1 ASP 221 HA -0.09 -0.11 0.40 -0.75 4.63 4.08 2bdeA1 ASP 221 HB2 0.15 0.11 0.19 -0.04 2.71 3.12 2bdeA1 ASP 221 HB3 -0.00 0.10 0.17 -0.04 2.70 2.92 2bdeA1 TYR 222 H 0.00 0.44 -0.19 -0.55 8.29 7.99 2bdeA1 TYR 222 HA -0.10 0.03 0.46 -0.75 4.56 4.20 2bdeA1 TYR 222 HB2 -0.10 0.01 0.16 -0.04 3.06 3.09 2bdeA1 TYR 222 HB3 -0.14 0.06 0.21 -0.04 2.98 3.07 2bdeA1 TYR 222 HD2 -0.09 -0.01 -0.06 -0.04 7.15 6.95 2bdeA1 TYR 222 HE2 -0.06 -0.06 -0.09 -0.04 6.85 6.59 2bdeA1 ALA 223 H -0.05 0.68 -0.12 -0.55 8.40 8.37 2bdeA1 ALA 223 HA -0.25 0.10 0.64 -0.75 4.34 4.07 2bdeA1 ALA 223 HB3 -0.02 -0.04 0.04 -0.04 1.41 1.36 2bdeA1 LEU 224 H -0.12 0.31 -0.30 -0.55 8.37 7.71 2bdeA1 LEU 224 HA 0.18 0.16 1.05 -0.75 4.35 4.99 2bdeA1 LEU 224 HB2 -0.00 0.01 0.05 -0.04 1.64 1.67 2bdeA1 LEU 224 HB3 0.15 -0.05 -0.06 -0.04 1.64 1.63 2bdeA1 LEU 224 HG -0.03 -0.03 -0.28 -0.04 1.64 1.26 2bdeA1 LEU 224 HD13 0.20 -0.02 -0.10 -0.04 0.93 0.96 2bdeA1 LEU 224 HD23 0.11 0.07 -0.08 -0.04 0.89 0.95 2bdeA1 SER 225 H 0.01 0.24 0.19 -0.55 8.46 8.35 2bdeA1 SER 225 HA 0.09 -0.07 0.33 -0.75 4.49 4.09 2bdeA1 SER 225 HB2 -0.01 0.31 0.22 -0.04 3.95 4.43 2bdeA1 SER 225 HB3 0.04 -0.02 0.03 -0.04 3.93 3.94 2bdeA1 PRO 226 HA -0.24 0.02 0.35 -0.51 4.44 4.07 2bdeA1 PRO 226 HB2 -1.24 -0.01 -0.11 -0.04 2.28 0.89 2bdeA1 PRO 226 HB3 -0.49 -0.03 0.05 -0.04 2.02 1.52 2bdeA1 PRO 226 HG2 -0.52 0.22 0.06 -0.04 2.03 1.74 2bdeA1 PRO 226 HG3 -0.28 -0.04 0.06 -0.04 2.03 1.73 2bdeA1 PRO 226 HD2 -0.38 -0.01 -0.59 -0.04 3.68 2.66 2bdeA1 PRO 226 HD3 -0.18 0.31 0.12 -0.04 3.65 3.85 2bdeA1 PHE 227 H -0.29 0.60 -0.40 -0.55 8.34 7.70 2bdeA1 PHE 227 HA -0.03 0.16 0.86 -0.75 4.62 4.86 2bdeA1 PHE 227 HB2 -0.02 0.07 0.05 -0.04 3.15 3.21 2bdeA1 PHE 227 HB3 -0.02 -0.08 0.17 -0.04 3.06 3.08 2bdeA1 PHE 227 HD2 -0.05 0.10 -0.02 -0.04 7.28 7.27 2bdeA1 PHE 227 HE2 -0.09 0.08 -0.08 -0.04 7.38 7.25 2bdeA1 PHE 227 HZ -0.11 -0.05 -0.15 -0.04 7.32 6.97 2bdeA1 LEU 228 H 0.01 0.64 -0.11 -0.55 8.37 8.36 2bdeA1 LEU 228 HA 0.05 0.10 0.69 -0.75 4.35 4.44 2bdeA1 LEU 228 HB2 -0.00 0.12 -0.01 -0.04 1.64 1.71 2bdeA1 LEU 228 HB3 -0.01 -0.03 -0.02 -0.04 1.64 1.54 2bdeA1 LEU 228 HG 0.06 -0.11 -0.35 -0.04 1.64 1.20 2bdeA1 LEU 228 HD13 0.07 0.01 -0.17 -0.04 0.93 0.79 2bdeA1 LEU 228 HD23 0.11 -0.03 -0.22 -0.04 0.89 0.72 2bdeA1 ASP 229 H 0.00 0.07 0.10 -0.55 8.40 8.04 2bdeA1 ASP 229 HA -0.00 0.15 0.63 -0.75 4.63 4.65 2bdeA1 ASP 229 HB2 -0.00 0.02 0.03 -0.04 2.71 2.72 2bdeA1 ASP 229 HB3 -0.00 -0.04 0.12 -0.04 2.70 2.74 2bdeA1 LYS 230 H -0.02 0.09 0.14 -0.55 8.42 8.08 2bdeA1 LYS 230 HA -0.05 0.05 0.39 -0.75 4.32 3.96 2bdeA1 LYS 230 HB2 -0.01 -0.01 0.15 -0.04 1.87 1.95 2bdeA1 LYS 230 HB3 -0.02 0.02 -0.01 -0.04 1.79 1.75 2bdeA1 LYS 230 HG2 -0.02 0.01 0.08 -0.04 1.46 1.50 2bdeA1 LYS 230 HG3 -0.01 -0.00 0.05 -0.04 1.46 1.45 2bdeA1 LYS 230 HD2 -0.02 -0.01 0.04 -0.04 1.69 1.66 2bdeA1 LYS 230 HD3 -0.03 0.03 0.04 -0.04 1.68 1.67 2bdeA1 LYS 230 HE2 -0.02 0.03 0.01 -0.04 2.99 2.97 2bdeA1 LYS 230 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93 2bdeA1 GLY 231 H -0.08 0.13 0.17 -0.55 8.43 8.10 2bdeA1 GLY 231 HA2 -0.03 -0.03 0.35 -0.51 4.01 3.79 2bdeA1 GLY 231 HA3 -0.02 0.11 0.51 -0.51 4.01 4.10 2bdeA1 GLU 232 H -0.10 0.51 -0.42 -0.55 8.60 8.04 2bdeA1 GLU 232 HA -0.03 0.11 0.62 -0.75 4.29 4.23 2bdeA1 GLU 232 HB2 -0.05 0.12 0.04 -0.04 2.09 2.16 2bdeA1 GLU 232 HB3 -0.02 -0.02 -0.02 -0.04 1.99 1.89 2bdeA1 GLU 232 HG2 -0.00 0.03 -0.05 -0.04 2.34 2.28 2bdeA1 GLU 232 HG3 -0.02 0.09 -0.16 -0.04 2.34 2.20 2bdeA1 HIS 233 H 0.03 0.26 0.16 -0.55 8.41 8.32 2bdeA1 HIS 233 HA -0.01 0.18 0.77 -0.75 4.63 4.81 2bdeA1 HIS 233 HB2 -0.13 0.03 0.02 -0.04 3.26 3.14 2bdeA1 HIS 233 HB3 -0.26 -0.13 0.04 -0.04 3.20 2.80 2bdeA1 HIS 233 HD2 -0.05 0.11 -0.16 -0.04 6.97 6.82 2bdeA1 HIS 233 HE1 -0.02 -0.03 -0.04 -0.04 7.75 7.61 2bdeA1 TRP 234 H 0.21 0.19 0.11 -0.55 7.97 7.93 2bdeA1 TRP 234 HA 0.02 0.16 0.36 -0.75 4.62 4.40 2bdeA1 TRP 234 HB2 0.15 0.05 -0.02 -0.04 3.23 3.37 2bdeA1 TRP 234 HB3 0.07 0.01 0.03 -0.04 3.23 3.30 2bdeA1 TRP 234 HD1 0.07 0.03 0.06 -0.04 7.22 7.35 2bdeA1 TRP 234 HE1 0.05 0.08 0.04 -0.04 10.20 10.33 2bdeA1 TRP 234 HE3 0.48 -0.01 -0.54 -0.04 7.59 7.48 2bdeA1 TRP 234 HZ2 0.03 0.02 0.01 -0.04 7.44 7.45 2bdeA1 TRP 234 HZ3 0.30 0.04 -0.12 -0.04 7.13 7.32 2bdeA1 TRP 234 HH2 0.25 0.01 -0.08 -0.04 7.19 7.33 2bdeA1 GLN 235 H -0.93 0.07 -0.20 -0.55 8.47 6.87 2bdeA1 GLN 235 HA -0.15 0.08 0.34 -0.75 4.36 3.88 2bdeA1 GLN 235 HB2 -0.35 0.11 0.04 -0.04 2.15 1.90 2bdeA1 GLN 235 HB3 -1.13 -0.01 0.06 -0.04 2.02 0.90 2bdeA1 GLN 235 HG2 -0.43 -0.03 -0.09 -0.04 2.40 1.81 2bdeA1 GLN 235 HG3 -0.45 0.06 -0.04 -0.04 2.39 1.92 2bdeA1 GLN 235 HE21 -0.75 0.01 0.01 -0.04 6.97 6.20 2bdeA1 GLN 235 HE22 -0.85 0.05 -0.00 -0.04 7.69 6.85 2bdeA1 GLY 236 H -0.04 0.35 -0.80 -0.55 8.43 7.40 2bdeA1 GLY 236 HA2 -0.03 0.18 0.60 -0.51 4.01 4.25 2bdeA1 GLY 236 HA3 -0.02 -0.02 0.27 -0.51 4.01 3.73 2bdeA1 LEU 237 H -0.07 0.46 -0.21 -0.55 8.37 8.01 2bdeA1 LEU 237 HA -0.14 0.16 0.69 -0.75 4.35 4.30 2bdeA1 LEU 237 HB2 -0.43 0.22 0.18 -0.04 1.64 1.57 2bdeA1 LEU 237 HB3 -1.01 -0.05 -0.05 -0.04 1.64 0.48 2bdeA1 LEU 237 HG -0.15 -0.01 -0.02 -0.04 1.64 1.42 2bdeA1 LEU 237 HD13 -0.03 0.03 -0.13 -0.04 0.93 0.76 2bdeA1 LEU 237 HD23 -0.02 -0.03 -0.02 -0.04 0.89 0.77 2bdeA1 PHE 238 H 0.05 0.11 -0.18 -0.55 8.34 7.76 2bdeA1 PHE 238 HA 0.19 0.32 1.01 -0.75 4.62 5.39 2bdeA1 PHE 238 HB2 0.27 -0.04 -0.02 -0.04 3.15 3.32 2bdeA1 PHE 238 HB3 0.26 0.11 0.04 -0.04 3.06 3.43 2bdeA1 PHE 238 HD2 0.37 0.03 -0.22 -0.04 7.28 7.42 2bdeA1 PHE 238 HE2 0.19 -0.03 -0.15 -0.04 7.38 7.34 2bdeA1 PHE 238 HZ 0.07 -0.03 -0.13 -0.04 7.32 7.19 2bdeA1 GLU 239 H 0.35 0.70 0.37 -0.55 8.60 9.48 2bdeA1 GLU 239 HA 0.04 0.08 0.52 -0.75 4.29 4.18 2bdeA1 GLU 239 HB2 0.21 0.02 0.12 -0.04 2.09 2.39 2bdeA1 GLU 239 HB3 0.45 0.01 -0.00 -0.04 1.99 2.41 2bdeA1 GLU 239 HG2 0.30 0.04 -0.02 -0.04 2.34 2.61 2bdeA1 GLU 239 HG3 -0.20 -0.08 0.04 -0.04 2.34 2.06 2bdeA1 PHE 240 H 0.51 0.26 0.16 -0.55 8.34 8.71 2bdeA1 PHE 240 HA 0.23 0.16 0.83 -0.75 4.62 5.09 2bdeA1 PHE 240 HB2 0.33 -0.05 -0.07 -0.04 3.15 3.32 2bdeA1 PHE 240 HB3 0.27 -0.03 -0.10 -0.04 3.06 3.17 2bdeA1 PHE 240 HD2 0.08 -0.04 -0.25 -0.04 7.28 7.03 2bdeA1 PHE 240 HE2 -0.14 -0.00 -0.33 -0.04 7.38 6.87 2bdeA1 PHE 240 HZ -0.16 0.06 -0.21 -0.04 7.32 6.97 2bdeA1 VAL 241 H 0.39 0.52 0.20 -0.55 8.24 8.80 2bdeA1 VAL 241 HA 0.24 0.13 0.91 -0.75 4.13 4.65 2bdeA1 VAL 241 HB 0.23 0.05 -0.07 -0.04 2.12 2.28 2bdeA1 VAL 241 HG13 0.24 -0.01 -0.05 -0.04 0.97 1.11 2bdeA1 VAL 241 HG23 0.23 -0.03 -0.12 -0.04 0.95 0.99 2bdeA1 ILE 242 H 0.20 0.83 0.40 -0.55 8.25 9.13 2bdeA1 ILE 242 HA 0.27 0.17 0.93 -0.75 4.18 4.80 2bdeA1 ILE 242 HB -0.00 -0.07 0.18 -0.04 1.89 1.96 2bdeA1 ILE 242 HG12 0.36 0.05 -0.14 -0.04 1.49 1.72 2bdeA1 ILE 242 HG13 0.43 -0.00 -0.16 -0.04 1.21 1.44 2bdeA1 ILE 242 HG23 0.08 -0.02 -0.28 -0.04 0.93 0.67 2bdeA1 ILE 242 HD13 0.25 -0.04 -0.26 -0.04 0.88 0.79 2bdeA1 THR 243 H 0.18 0.85 0.40 -0.55 8.28 9.15 2bdeA1 THR 243 HA 0.11 0.03 0.98 -0.75 4.39 4.75 2bdeA1 THR 243 HB 0.17 0.03 0.07 -0.04 4.32 4.56 2bdeA1 THR 243 HG23 0.31 -0.03 -0.11 -0.04 1.22 1.35 2bdeA1 LEU 244 H 0.08 0.24 0.02 -0.55 8.37 8.16 2bdeA1 LEU 244 HA 0.05 -0.06 0.18 -0.75 4.35 3.76 2bdeA1 LEU 244 HB2 0.08 0.11 -0.23 -0.04 1.64 1.55 2bdeA1 LEU 244 HB3 0.05 0.02 0.23 -0.04 1.64 1.90 2bdeA1 LEU 244 HG 0.08 -0.08 -0.31 -0.04 1.64 1.28 2bdeA1 LEU 244 HD13 0.05 0.02 -0.03 -0.04 0.93 0.92 2bdeA1 LEU 244 HD23 0.04 0.00 -0.14 -0.04 0.89 0.75 2bdeA1 ALA 245 H 0.00 0.72 -0.03 -0.55 8.40 8.55 2bdeA1 ALA 245 HA -0.00 0.23 0.24 -0.75 4.34 4.06 2bdeA1 ALA 245 HB3 -0.29 -0.01 -0.18 -0.04 1.41 0.89 2bdeA1 ASN 246 H 0.02 -0.02 -0.38 -0.55 8.53 7.60 2bdeA1 ASN 246 HA 0.04 -0.02 0.23 -0.75 4.76 4.26 2bdeA1 ASN 246 HB2 0.01 0.10 -0.24 -0.04 2.88 2.71 2bdeA1 ASN 246 HB3 -0.01 0.20 0.12 -0.04 2.79 3.05 2bdeA1 ASN 246 HD21 0.00 -0.03 0.01 -0.04 7.03 6.98 2bdeA1 ASN 246 HD22 -0.01 0.07 -0.01 -0.04 7.74 7.75 2bdeA1 LYS 247 H 0.03 -0.03 -0.25 -0.55 8.42 7.63 2bdeA1 LYS 247 HA -0.13 0.10 0.07 -0.75 4.32 3.60 2bdeA1 LYS 247 HB2 0.12 -0.13 0.03 -0.04 1.87 1.85 2bdeA1 LYS 247 HB3 0.32 0.09 0.06 -0.04 1.79 2.22 2bdeA1 LYS 247 HG2 0.39 0.01 -0.04 -0.04 1.46 1.78 2bdeA1 LYS 247 HG3 0.33 0.05 -0.10 -0.04 1.46 1.70 2bdeA1 LYS 247 HD2 0.14 0.06 -0.06 -0.04 1.69 1.80 2bdeA1 LYS 247 HD3 -0.01 -0.11 -0.16 -0.04 1.68 1.36 2bdeA1 LYS 247 HE2 0.29 -0.04 0.07 -0.04 2.99 3.27 2bdeA1 LYS 247 HE3 0.13 0.43 0.25 -0.04 2.99 3.76 2bdeA1 PRO 248 HA 0.24 0.14 0.44 -0.51 4.44 4.74 2bdeA1 PRO 248 HB2 0.00 -0.02 0.11 -0.04 2.28 2.33 2bdeA1 PRO 248 HB3 -0.16 0.20 0.19 -0.04 2.02 2.22 2bdeA1 PRO 248 HG2 0.02 -0.09 -0.01 -0.04 2.03 1.91 2bdeA1 PRO 248 HG3 -0.00 0.02 0.01 -0.04 2.03 2.02 2bdeA1 PRO 248 HD2 0.18 -0.08 -0.49 -0.04 3.68 3.25 2bdeA1 PRO 248 HD3 0.52 0.10 0.07 -0.04 3.65 4.30 2bdeA1 ARG 249 H -0.10 0.12 -0.02 -0.55 8.46 7.91 2bdeA1 ARG 249 HA -1.15 -0.03 0.40 -0.75 4.34 2.81 2bdeA1 ARG 249 HB2 -0.15 0.13 0.10 -0.04 1.90 1.94 2bdeA1 ARG 249 HB3 -0.25 -0.09 0.11 -0.04 1.80 1.53 2bdeA1 ARG 249 HG2 -0.01 -0.01 0.05 -0.04 1.67 1.67 2bdeA1 ARG 249 HG3 -0.04 -0.05 0.04 -0.04 1.67 1.58 2bdeA1 ARG 249 HD2 0.00 -0.03 0.03 -0.04 3.22 3.18 2bdeA1 ARG 249 HD3 -0.04 0.07 0.05 -0.04 3.22 3.26 2bdeA1 PHE 250 H -0.14 0.47 -0.42 -0.55 8.34 7.70 2bdeA1 PHE 250 HA -0.36 0.11 0.33 -0.75 4.62 3.94 2bdeA1 PHE 250 HB2 -0.34 0.34 -0.32 -0.04 3.15 2.79 2bdeA1 PHE 250 HB3 -0.76 0.08 -0.08 -0.04 3.06 2.26 2bdeA1 PHE 250 HD2 -0.90 0.16 -0.41 -0.04 7.28 6.08 2bdeA1 PHE 250 HE2 -0.10 0.02 -0.22 -0.04 7.38 7.04 2bdeA1 PHE 250 HZ 0.02 0.01 -0.31 -0.04 7.32 6.99 2bdeA1 PHE 251 H -0.37 0.50 -0.21 -0.55 8.34 7.71 2bdeA1 PHE 251 HA -0.47 -0.02 0.58 -0.75 4.62 3.96 2bdeA1 PHE 251 HB2 -0.09 0.03 0.11 -0.04 3.15 3.16 2bdeA1 PHE 251 HB3 -0.21 0.01 0.02 -0.04 3.06 2.84 2bdeA1 PHE 251 HD2 -0.14 0.09 0.01 -0.04 7.28 7.21 2bdeA1 PHE 251 HE2 0.01 -0.06 -0.15 -0.04 7.38 7.13 2bdeA1 PHE 251 HZ -1.07 -0.07 -0.13 -0.04 7.32 6.02 2bdeA1 TYR 252 H -0.70 0.08 -0.00 -0.55 8.29 7.12 2bdeA1 TYR 252 HA -0.13 0.39 1.04 -0.75 4.56 5.11 2bdeA1 TYR 252 HB2 -0.05 -0.01 0.05 -0.04 3.06 3.01 2bdeA1 TYR 252 HB3 -0.03 0.02 -0.18 -0.04 2.98 2.75 2bdeA1 TYR 252 HD2 0.00 0.03 -0.23 -0.04 7.15 6.92 2bdeA1 TYR 252 HE2 0.01 -0.05 -0.06 -0.04 6.85 6.71 2bdeA1 ASP 253 H -0.49 0.58 0.10 -0.55 8.40 8.05 2bdeA1 ASP 253 HA 0.00 0.08 0.51 -0.75 4.63 4.47 2bdeA1 ASP 253 HB2 -0.32 0.10 0.26 -0.04 2.71 2.71 2bdeA1 ASP 253 HB3 -0.21 -0.16 0.19 -0.04 2.70 2.48 2bdeA1 ASN 254 H -0.12 -0.00 0.14 -0.55 8.53 8.00 2bdeA1 ASN 254 HA -0.16 0.17 0.63 -0.75 4.76 4.65 2bdeA1 ASN 254 HB2 -0.06 -0.01 0.13 -0.04 2.88 2.90 2bdeA1 ASN 254 HB3 -0.06 0.10 -0.17 -0.04 2.79 2.62 2bdeA1 ASN 254 HD21 -0.02 -0.03 -0.05 -0.04 7.03 6.89 2bdeA1 ASN 254 HD22 -0.03 0.02 -0.01 -0.04 7.74 7.68 2bdeA1 LEU 255 H -0.18 0.04 0.05 -0.55 8.37 7.73 2bdeA1 LEU 255 HA -0.09 -0.03 0.42 -0.75 4.35 3.91 2bdeA1 LEU 255 HB2 -0.18 0.27 0.04 -0.04 1.64 1.73 2bdeA1 LEU 255 HB3 -0.09 0.02 0.07 -0.04 1.64 1.60 2bdeA1 LEU 255 HG -0.13 -0.11 0.09 -0.04 1.64 1.45 2bdeA1 LEU 255 HD13 -0.07 0.02 0.00 -0.04 0.93 0.84 2bdeA1 LEU 255 HD23 -0.05 -0.01 0.02 -0.04 0.89 0.81 2bdeA1 ARG 256 H -0.06 0.04 0.20 -0.55 8.46 8.10 2bdeA1 ARG 256 HA -0.08 0.11 0.58 -0.75 4.34 4.20 2bdeA1 ARG 256 HB2 0.04 0.04 0.18 -0.04 1.90 2.12 2bdeA1 ARG 256 HB3 -0.00 0.01 0.16 -0.04 1.80 1.93 2bdeA1 ARG 256 HG2 -0.01 -0.10 0.12 -0.04 1.67 1.65 2bdeA1 ARG 256 HG3 0.02 0.11 -0.11 -0.04 1.67 1.65 2bdeA1 ARG 256 HD2 0.02 -0.03 0.03 -0.04 3.22 3.21 2bdeA1 ARG 256 HD3 0.03 0.04 0.06 -0.04 3.22 3.31 2bdeA1 PHE 257 H 0.17 0.09 0.21 -0.55 8.34 8.25 2bdeA1 PHE 257 HA 0.11 0.24 0.62 -0.75 4.62 4.84 2bdeA1 PHE 257 HB2 0.06 -0.03 0.11 -0.04 3.15 3.25 2bdeA1 PHE 257 HB3 0.20 0.03 -0.08 -0.04 3.06 3.17 2bdeA1 PHE 257 HD2 0.10 0.01 -0.11 -0.04 7.28 7.24 2bdeA1 PHE 257 HE2 0.13 0.03 -0.10 -0.04 7.38 7.41 2bdeA1 PHE 257 HZ 0.38 0.05 -0.10 -0.04 7.32 7.61 2bdeA1 LEU 258 H 0.46 0.24 0.22 -0.55 8.37 8.74 2bdeA1 LEU 258 HA 0.12 0.12 0.81 -0.75 4.35 4.64 2bdeA1 LEU 258 HB2 0.13 -0.10 0.05 -0.04 1.64 1.68 2bdeA1 LEU 258 HB3 0.07 0.14 -0.13 -0.04 1.64 1.68 2bdeA1 LEU 258 HG 0.09 0.04 -0.44 -0.04 1.64 1.28 2bdeA1 LEU 258 HD13 0.05 -0.03 -0.11 -0.04 0.93 0.80 2bdeA1 LEU 258 HD23 0.05 0.04 -0.04 -0.04 0.89 0.90 2bdeA1 SER 259 H 0.01 0.46 0.16 -0.55 8.46 8.55 2bdeA1 SER 259 HA -0.56 0.05 0.65 -0.75 4.49 3.88 2bdeA1 SER 259 HB2 -0.16 -0.08 0.08 -0.04 3.95 3.75 2bdeA1 SER 259 HB3 -0.11 0.10 0.14 -0.04 3.93 4.02 2bdeA1 VAL 260 H -0.36 0.83 0.42 -0.55 8.24 8.58 2bdeA1 VAL 260 HA -0.09 0.30 0.92 -0.75 4.13 4.50 2bdeA1 VAL 260 HB -0.24 -0.09 -0.20 -0.04 2.12 1.55 2bdeA1 VAL 260 HG13 -0.11 -0.01 -0.28 -0.04 0.97 0.52 2bdeA1 VAL 260 HG23 -0.01 0.01 -0.37 -0.04 0.95 0.54 2bdeA1 ASN 261 H -0.06 0.69 0.04 -0.55 8.53 8.65 2bdeA1 ASN 261 HA -0.09 0.19 0.65 -0.75 4.76 4.75 2bdeA1 ASN 261 HB2 -0.04 0.14 0.07 -0.04 2.88 3.02 2bdeA1 ASN 261 HB3 -0.01 -0.19 0.20 -0.04 2.79 2.74 2bdeA1 ASN 261 HD21 -0.02 -0.01 0.03 -0.04 7.03 6.99 2bdeA1 ASN 261 HD22 -0.04 0.16 0.06 -0.04 7.74 7.87 2bdeA1 PRO 262 HA 0.01 0.04 0.26 -0.51 4.44 4.24 2bdeA1 PRO 262 HB2 0.04 0.02 0.00 -0.04 2.28 2.31 2bdeA1 PRO 262 HB3 -0.05 0.04 0.12 -0.04 2.02 2.09 2bdeA1 PRO 262 HG2 -0.03 -0.05 0.08 -0.04 2.03 1.98 2bdeA1 PRO 262 HG3 -0.07 0.09 0.11 -0.04 2.03 2.12 2bdeA1 PRO 262 HD2 -0.08 0.04 0.29 -0.04 3.68 3.89 2bdeA1 PRO 262 HD3 -0.13 0.30 0.35 -0.04 3.65 4.13 2bdeA1 GLU 263 H 0.01 0.00 -0.41 -0.55 8.60 7.66 2bdeA1 GLU 263 HA 0.06 0.14 0.49 -0.75 4.29 4.23 2bdeA1 GLU 263 HB2 0.01 -0.15 0.14 -0.04 2.09 2.05 2bdeA1 GLU 263 HB3 0.02 0.04 0.00 -0.04 1.99 2.01 2bdeA1 GLU 263 HG2 0.00 0.04 -0.03 -0.04 2.34 2.31 2bdeA1 GLU 263 HG3 -0.01 -0.02 0.01 -0.04 2.34 2.28 2bdeA1 ASN 264 H 0.02 0.03 0.06 -0.55 8.53 8.10 2bdeA1 ASN 264 HA 0.04 0.11 0.46 -0.75 4.76 4.61 2bdeA1 ASN 264 HB2 0.02 -0.25 0.10 -0.04 2.88 2.71 2bdeA1 ASN 264 HB3 0.02 0.05 0.08 -0.04 2.79 2.91 2bdeA1 ASN 264 HD21 0.01 0.04 0.03 -0.04 7.03 7.06 2bdeA1 ASN 264 HD22 0.02 0.04 -0.01 -0.04 7.74 7.75 2bdeA1 GLY 265 H 0.04 0.30 -0.03 -0.55 8.43 8.20 2bdeA1 GLY 265 HA2 0.11 0.06 0.19 -0.51 4.01 3.86 2bdeA1 GLY 265 HA3 0.11 0.11 0.71 -0.51 4.01 4.43 2bdeA1 THR 266 H 0.03 -0.09 -0.20 -0.55 8.28 7.47 2bdeA1 THR 266 HA 0.03 0.16 0.31 -0.75 4.39 4.13 2bdeA1 THR 266 HB 0.01 0.09 0.08 -0.04 4.32 4.47 2bdeA1 THR 266 HG23 0.02 0.01 -0.05 -0.04 1.22 1.16 2bdeA1 THR 268 HA 0.01 -0.13 0.29 -0.75 4.39 3.80 2bdeA1 THR 268 HB 0.02 -0.01 0.04 -0.04 4.32 4.33 2bdeA1 THR 268 HG23 0.00 -0.02 -0.08 -0.04 1.22 1.08 2bdeA1 ASN 269 H -0.00 0.01 0.12 -0.55 8.53 8.11 2bdeA1 ASN 269 HA -0.03 0.10 0.50 -0.75 4.76 4.58 2bdeA1 ASN 269 HB2 -0.04 -0.05 0.09 -0.04 2.88 2.83 2bdeA1 ASN 269 HB3 -0.12 0.09 0.06 -0.04 2.79 2.77 2bdeA1 ASN 269 HD21 0.04 -0.01 0.04 -0.04 7.03 7.06 2bdeA1 ASN 269 HD22 0.07 -0.02 0.06 -0.04 7.74 7.81 2bdeA1 VAL 270 H -0.06 0.22 0.23 -0.55 8.24 8.08 2bdeA1 VAL 270 HA -0.12 0.13 0.70 -0.75 4.13 4.09 2bdeA1 VAL 270 HB 0.08 -0.02 0.10 -0.04 2.12 2.23 2bdeA1 VAL 270 HG13 0.08 -0.04 -0.08 -0.04 0.97 0.89 2bdeA1 VAL 270 HG23 0.20 0.04 -0.19 -0.04 0.95 0.96 2bdeA1 HIS 271 H -0.02 0.18 0.07 -0.55 8.41 8.09 2bdeA1 HIS 271 HA 0.04 0.19 0.86 -0.75 4.63 4.97 2bdeA1 HIS 271 HB2 0.03 0.01 0.08 -0.04 3.26 3.34 2bdeA1 HIS 271 HB3 0.03 -0.02 0.16 -0.04 3.20 3.33 2bdeA1 HIS 271 HD2 0.02 0.01 -0.06 -0.04 6.97 6.89 2bdeA1 HIS 271 HE1 0.03 -0.05 -0.09 -0.04 7.75 7.59 2bdeA1 GLY 272 H 0.06 0.25 -0.08 -0.55 8.43 8.12 2bdeA1 GLY 272 HA2 0.05 0.05 0.32 -0.51 4.01 3.92 2bdeA1 GLY 272 HA3 0.06 0.11 0.40 -0.51 4.01 4.06 2bdeA1 PRO 273 HA -0.03 -0.01 0.54 -0.51 4.44 4.43 2bdeA1 PRO 273 HB2 -0.03 0.22 0.07 -0.04 2.28 2.50 2bdeA1 PRO 273 HB3 -0.02 -0.01 0.14 -0.04 2.02 2.09 2bdeA1 PRO 273 HG2 0.01 0.05 0.07 -0.04 2.03 2.12 2bdeA1 PRO 273 HG3 0.00 0.04 0.09 -0.04 2.03 2.12 2bdeA1 PRO 273 HD2 0.03 0.08 0.21 -0.04 3.68 3.95 2bdeA1 PRO 273 HD3 0.02 0.10 0.17 -0.04 3.65 3.89 2bdeA1 ILE 274 H -0.14 0.04 0.15 -0.55 8.25 7.75 2bdeA1 ILE 274 HA 0.05 0.04 0.42 -0.75 4.18 3.94 2bdeA1 ILE 274 HB -0.78 0.03 -0.03 -0.04 1.89 1.07 2bdeA1 ILE 274 HG12 -0.40 -0.06 0.00 -0.04 1.49 1.00 2bdeA1 ILE 274 HG13 -0.21 0.09 -0.48 -0.04 1.21 0.56 2bdeA1 ILE 274 HG23 -0.63 -0.02 -0.02 -0.04 0.93 0.23 2bdeA1 ILE 274 HD13 -0.91 0.00 -0.14 -0.04 0.88 -0.21 2bdeA1 VAL 275 H 0.35 0.20 0.12 -0.55 8.24 8.35 2bdeA1 VAL 275 HA 0.13 0.21 0.74 -0.75 4.13 4.46 2bdeA1 VAL 275 HB 0.02 0.04 0.04 -0.04 2.12 2.17 2bdeA1 VAL 275 HG13 0.04 0.02 -0.27 -0.04 0.97 0.72 2bdeA1 VAL 275 HG23 0.07 -0.01 -0.04 -0.04 0.95 0.93 2bdeA1 PRO 276 HA -1.40 0.14 0.51 -0.51 4.44 3.18 2bdeA1 PRO 276 HB2 -0.18 -0.08 0.11 -0.04 2.28 2.09 2bdeA1 PRO 276 HB3 -0.32 0.15 0.21 -0.04 2.02 2.01 2bdeA1 PRO 276 HG2 -0.10 0.00 0.11 -0.04 2.03 1.99 2bdeA1 PRO 276 HG3 -0.28 0.06 0.12 -0.04 2.03 1.89 2bdeA1 PRO 276 HD2 -0.06 0.05 0.16 -0.04 3.68 3.79 2bdeA1 PRO 276 HD3 0.03 0.16 0.20 -0.04 3.65 3.99 2bdeA1 GLY 277 H -0.28 0.24 0.37 -0.55 8.43 8.22 2bdeA1 GLY 277 HA2 -0.07 -0.02 0.34 -0.51 4.01 3.75 2bdeA1 GLY 277 HA3 -0.08 0.17 0.82 -0.51 4.01 4.41 2bdeA1 VAL 278 H -0.17 0.20 0.27 -0.55 8.24 7.99 2bdeA1 VAL 278 HA 0.09 0.27 1.08 -0.75 4.13 4.81 2bdeA1 VAL 278 HB -0.33 0.12 0.15 -0.04 2.12 2.03 2bdeA1 VAL 278 HG13 -0.50 -0.00 -0.02 -0.04 0.97 0.41 2bdeA1 VAL 278 HG23 -0.21 -0.02 0.01 -0.04 0.95 0.69 2bdeA1 TYR 279 H 0.27 0.55 0.48 -0.55 8.29 9.03 2bdeA1 TYR 279 HA 0.07 0.29 1.06 -0.75 4.56 5.22 2bdeA1 TYR 279 HB2 0.21 -0.04 -0.05 -0.04 3.06 3.15 2bdeA1 TYR 279 HB3 0.31 -0.07 0.04 -0.04 2.98 3.22 2bdeA1 TYR 279 HD2 0.09 -0.03 -0.37 -0.04 7.15 6.80 2bdeA1 TYR 279 HE2 -0.01 0.14 -0.17 -0.04 6.85 6.77 2bdeA1 GLN 280 H 0.35 0.41 0.32 -0.55 8.47 9.00 2bdeA1 GLN 280 HA 0.18 0.29 0.92 -0.75 4.36 4.99 2bdeA1 GLN 280 HB2 0.10 -0.05 -0.18 -0.04 2.15 1.98 2bdeA1 GLN 280 HB3 0.12 0.00 -0.00 -0.04 2.02 2.10 2bdeA1 GLN 280 HG2 0.08 0.04 -0.12 -0.04 2.40 2.36 2bdeA1 GLN 280 HG3 0.10 0.12 -0.08 -0.04 2.39 2.48 2bdeA1 GLN 280 HE21 0.06 -0.04 -0.04 -0.04 6.97 6.90 2bdeA1 GLN 280 HE22 0.06 0.04 -0.08 -0.04 7.69 7.67 2bdeA1 GLY 281 H 0.10 0.48 -0.04 -0.55 8.43 8.42 2bdeA1 GLY 281 HA2 0.02 0.12 0.29 -0.51 4.01 3.94 2bdeA1 GLY 281 HA3 0.00 0.06 0.50 -0.51 4.01 4.06 2bdeA1 GLY 282 H -0.28 0.36 -0.18 -0.55 8.43 7.79 2bdeA1 GLY 282 HA2 -1.42 -0.05 0.01 -0.51 4.01 2.04 2bdeA1 GLY 282 HA3 -2.42 0.05 0.44 -0.51 4.01 1.57 2bdeA1 ASN 283 H -0.86 0.18 0.14 -0.55 8.53 7.44 2bdeA1 ASN 283 HA -1.42 0.35 0.62 -0.75 4.76 3.56 2bdeA1 ASN 283 HB2 -0.47 0.13 -0.11 -0.04 2.88 2.38 2bdeA1 ASN 283 HB3 -0.44 0.01 -0.31 -0.04 2.79 2.02 2bdeA1 ASN 283 HD21 -0.12 -0.09 -0.17 -0.04 7.03 6.61 2bdeA1 ASN 283 HD22 -0.28 0.76 -0.55 -0.04 7.74 7.64 2bdeA1 ALA 284 H -1.12 0.75 0.27 -0.55 8.40 7.76 2bdeA1 ALA 284 HA -0.18 -0.01 0.36 -0.75 4.34 3.75 2bdeA1 ALA 284 HB3 -0.98 0.08 0.13 -0.04 1.41 0.59 2bdeA1 LYS 285 H -0.30 0.21 -0.15 -0.55 8.42 7.62 2bdeA1 LYS 285 HA -0.08 0.12 0.41 -0.75 4.32 4.02 2bdeA1 LYS 285 HB2 -0.12 0.17 0.13 -0.04 1.87 2.01 2bdeA1 LYS 285 HB3 -0.12 -0.06 0.10 -0.04 1.79 1.67 2bdeA1 LYS 285 HG2 -0.05 0.02 0.00 -0.04 1.46 1.39 2bdeA1 LYS 285 HG3 -0.03 -0.05 -0.23 -0.04 1.46 1.11 2bdeA1 LYS 285 HD2 -0.01 -0.05 -0.02 -0.04 1.69 1.56 2bdeA1 LYS 285 HD3 -0.03 0.03 0.08 -0.04 1.68 1.71 2bdeA1 LYS 285 HE2 -0.02 -0.05 0.01 -0.04 2.99 2.89 2bdeA1 LYS 285 HE3 -0.02 -0.02 0.02 -0.04 2.99 2.93 2bdeA1 LYS 286 H -0.03 0.14 -0.15 -0.55 8.42 7.83 2bdeA1 LYS 286 HA 0.03 0.06 0.39 -0.75 4.32 4.04 2bdeA1 LYS 286 HB2 0.06 0.02 0.07 -0.04 1.87 1.98 2bdeA1 LYS 286 HB3 0.22 0.04 0.08 -0.04 1.79 2.08 2bdeA1 LYS 286 HG2 0.11 0.01 -0.28 -0.04 1.46 1.26 2bdeA1 LYS 286 HG3 0.05 -0.02 0.04 -0.04 1.46 1.49 2bdeA1 LYS 286 HD2 0.12 0.02 0.00 -0.04 1.69 1.79 2bdeA1 LYS 286 HD3 0.45 -0.05 0.01 -0.04 1.68 2.04 2bdeA1 LYS 286 HE2 0.12 0.00 -0.01 -0.04 2.99 3.05 2bdeA1 LYS 286 HE3 0.04 -0.04 -0.01 -0.04 2.99 2.95 2bdeA1 PHE 287 H 0.30 0.38 -0.25 -0.55 8.34 8.22 2bdeA1 PHE 287 HA -0.12 -0.01 0.36 -0.75 4.62 4.09 2bdeA1 PHE 287 HB2 0.33 -0.02 0.01 -0.04 3.15 3.43 2bdeA1 PHE 287 HB3 0.26 0.10 0.07 -0.04 3.06 3.45 2bdeA1 PHE 287 HD2 -0.06 0.02 -0.29 -0.04 7.28 6.91 2bdeA1 PHE 287 HE2 -0.76 -0.00 -0.20 -0.04 7.38 6.38 2bdeA1 PHE 287 HZ -1.29 0.01 -0.19 -0.04 7.32 5.81 2bdeA1 THR 288 H 0.32 0.65 -0.12 -0.55 8.28 8.58 2bdeA1 THR 288 HA 0.24 0.03 0.28 -0.75 4.39 4.19 2bdeA1 THR 288 HB 0.17 0.06 0.05 -0.04 4.32 4.55 2bdeA1 THR 288 HG23 0.25 0.02 -0.18 -0.04 1.22 1.27 2bdeA1 GLU 289 H 0.05 0.36 -0.26 -0.55 8.60 8.20 2bdeA1 GLU 289 HA 0.01 0.05 0.45 -0.75 4.29 4.05 2bdeA1 GLU 289 HB2 0.00 0.06 0.22 -0.04 2.09 2.34 2bdeA1 GLU 289 HB3 -0.01 -0.05 -0.01 -0.04 1.99 1.88 2bdeA1 GLU 289 HG2 0.01 -0.04 0.03 -0.04 2.34 2.30 2bdeA1 GLU 289 HG3 0.02 0.09 0.05 -0.04 2.34 2.46 2bdeA1 ASP 290 H -0.09 0.61 0.05 -0.55 8.40 8.43 2bdeA1 ASP 290 HA -0.07 -0.01 0.41 -0.75 4.63 4.20 2bdeA1 ASP 290 HB2 -0.28 0.10 0.14 -0.04 2.71 2.62 2bdeA1 ASP 290 HB3 -0.16 0.07 0.09 -0.04 2.70 2.67 2bdeA1 LEU 291 H -0.27 0.37 -0.43 -0.55 8.37 7.50 2bdeA1 LEU 291 HA -0.16 0.08 0.49 -0.75 4.35 4.00 2bdeA1 LEU 291 HB2 -0.33 0.12 0.03 -0.04 1.64 1.42 2bdeA1 LEU 291 HB3 -0.16 -0.03 0.01 -0.04 1.64 1.42 2bdeA1 LEU 291 HG -0.30 -0.01 -0.03 -0.04 1.64 1.26 2bdeA1 LEU 291 HD13 -1.30 0.04 -0.12 -0.04 0.93 -0.50 2bdeA1 LEU 291 HD23 -0.51 -0.02 -0.12 -0.04 0.89 0.20 2bdeA1 GLY 292 H -0.06 0.54 -0.51 -0.55 8.43 7.85 2bdeA1 GLY 292 HA2 -0.01 0.00 0.34 -0.51 4.01 3.83 2bdeA1 GLY 292 HA3 -0.01 -0.05 0.34 -0.51 4.01 3.78 2bdeA1 VAL 293 H 0.01 0.40 -0.07 -0.55 8.24 8.03 2bdeA1 VAL 293 HA 0.03 0.14 0.89 -0.75 4.13 4.44 2bdeA1 VAL 293 HB 0.05 -0.07 0.09 -0.04 2.12 2.14 2bdeA1 VAL 293 HG13 0.01 0.10 -0.22 -0.04 0.97 0.82 2bdeA1 VAL 293 HG23 0.04 -0.01 -0.26 -0.04 0.95 0.69 2bdeA1 GLY 294 H 0.06 0.15 0.15 -0.55 8.43 8.25 2bdeA1 GLY 294 HA2 0.09 0.18 0.77 -0.51 4.01 4.53 2bdeA1 GLY 294 HA3 0.07 -0.00 0.34 -0.51 4.01 3.90 2bdeA1 GLY 295 H 0.14 0.18 0.15 -0.55 8.43 8.36 2bdeA1 GLY 295 HA2 0.41 0.08 0.34 -0.51 4.01 4.34 2bdeA1 GLY 295 HA3 0.27 0.16 0.24 -0.51 4.01 4.17 2bdeA1 ASP 296 H 0.11 0.04 -0.14 -0.55 8.40 7.87 2bdeA1 ASP 296 HA 0.10 0.05 0.50 -0.75 4.63 4.53 2bdeA1 ASP 296 HB2 0.05 0.02 0.14 -0.04 2.71 2.87 2bdeA1 ASP 296 HB3 0.06 0.02 0.14 -0.04 2.70 2.88 2bdeA1 GLU 297 H 0.09 0.51 -0.64 -0.55 8.60 8.01 2bdeA1 GLU 297 HA 0.04 0.22 0.77 -0.75 4.29 4.57 2bdeA1 GLU 297 HB2 0.06 0.12 0.16 -0.04 2.09 2.39 2bdeA1 GLU 297 HB3 0.05 -0.04 0.33 -0.04 1.99 2.29 2bdeA1 GLU 297 HG2 0.04 0.19 0.07 -0.04 2.34 2.61 2bdeA1 GLU 297 HG3 0.05 -0.19 -0.03 -0.04 2.34 2.14 2bdeA1 ILE 298 H 0.04 0.49 -0.17 -0.55 8.25 8.05 2bdeA1 ILE 298 HA -0.07 0.23 1.03 -0.75 4.18 4.62 2bdeA1 ILE 298 HB -0.18 0.06 0.15 -0.04 1.89 1.87 2bdeA1 ILE 298 HG12 -0.03 0.05 -0.13 -0.04 1.49 1.33 2bdeA1 ILE 298 HG13 0.05 0.02 -0.38 -0.04 1.21 0.85 2bdeA1 ILE 298 HG23 -1.26 -0.03 -0.29 -0.04 0.93 -0.69 2bdeA1 ILE 298 HD13 0.13 -0.02 -0.17 -0.04 0.88 0.78 2bdeA1 LEU 299 H -0.10 0.64 0.31 -0.55 8.37 8.67 2bdeA1 LEU 299 HA -0.09 0.29 0.92 -0.75 4.35 4.72 2bdeA1 LEU 299 HB2 -0.03 0.03 -0.10 -0.04 1.64 1.49 2bdeA1 LEU 299 HB3 -0.04 0.05 0.10 -0.04 1.64 1.71 2bdeA1 LEU 299 HG -0.09 -0.08 -0.45 -0.04 1.64 0.98 2bdeA1 LEU 299 HD13 -0.06 0.01 -0.25 -0.04 0.93 0.58 2bdeA1 LEU 299 HD23 -0.04 0.00 -0.17 -0.04 0.89 0.64 2bdeA1 TYR 300 H 0.04 0.71 0.28 -0.55 8.29 8.78 2bdeA1 TYR 300 HA -0.15 0.18 1.14 -0.75 4.56 4.98 2bdeA1 TYR 300 HB2 0.11 -0.03 -0.07 -0.04 3.06 3.03 2bdeA1 TYR 300 HB3 0.22 0.12 0.10 -0.04 2.98 3.38 2bdeA1 TYR 300 HD2 0.08 -0.02 -0.20 -0.04 7.15 6.97 2bdeA1 TYR 300 HE2 0.16 -0.03 -0.21 -0.04 6.85 6.73 2bdeA1 ILE 301 H -0.49 0.83 0.32 -0.55 8.25 8.37 2bdeA1 ILE 301 HA -0.23 0.27 0.98 -0.75 4.18 4.45 2bdeA1 ILE 301 HB -0.24 -0.06 0.12 -0.04 1.89 1.67 2bdeA1 ILE 301 HG12 -0.14 -0.01 -0.24 -0.04 1.49 1.06 2bdeA1 ILE 301 HG13 -0.18 0.07 -0.24 -0.04 1.21 0.82 2bdeA1 ILE 301 HG23 -0.11 -0.02 -0.25 -0.04 0.93 0.50 2bdeA1 ILE 301 HD13 -0.15 0.00 -0.15 -0.04 0.88 0.54 2bdeA1 GLY 302 H -0.11 0.54 0.27 -0.55 8.43 8.58 2bdeA1 GLY 302 HA2 -0.15 0.10 0.94 -0.51 4.01 4.38 2bdeA1 GLY 302 HA3 0.02 0.09 0.28 -0.51 4.01 3.89 2bdeA1 ASP 303 H 0.10 0.12 0.17 -0.55 8.40 8.24 2bdeA1 ASP 303 HA -0.00 0.27 0.86 -0.75 4.63 5.01 2bdeA1 ASP 303 HB2 0.18 -0.07 0.03 -0.04 2.71 2.81 2bdeA1 ASP 303 HB3 0.13 0.13 -0.13 -0.04 2.70 2.78 2bdeA1 HIS 304 H 0.15 0.20 0.07 -0.55 8.41 8.29 2bdeA1 HIS 304 HA -0.01 0.12 0.63 -0.75 4.63 4.62 2bdeA1 HIS 304 HB2 -0.08 -0.04 -0.05 -0.04 3.26 3.06 2bdeA1 HIS 304 HB3 -0.06 0.19 -0.16 -0.04 3.20 3.13 2bdeA1 HIS 304 HD2 -0.16 0.01 -0.35 -0.04 6.97 6.43 2bdeA1 HIS 304 HE1 -0.25 0.01 -0.02 -0.04 7.75 7.44 2bdeA1 ILE 305 H -0.08 0.09 0.07 -0.55 8.25 7.78 2bdeA1 ILE 305 HA -0.69 0.14 0.27 -0.75 4.18 3.15 2bdeA1 ILE 305 HB -0.18 -0.16 0.18 -0.04 1.89 1.69 2bdeA1 ILE 305 HG12 -0.83 0.12 -0.07 -0.04 1.49 0.68 2bdeA1 ILE 305 HG13 -0.26 -0.09 0.04 -0.04 1.21 0.87 2bdeA1 ILE 305 HG23 -0.55 0.02 -0.19 -0.04 0.93 0.16 2bdeA1 ILE 305 HD13 -0.25 -0.00 -0.05 -0.04 0.88 0.53 2bdeA1 TYR 306 H 0.06 0.21 0.01 -0.55 8.29 8.02 2bdeA1 TYR 306 HA -0.04 -0.06 0.21 -0.75 4.56 3.91 2bdeA1 TYR 306 HB2 0.02 -0.05 -0.21 -0.04 3.06 2.77 2bdeA1 TYR 306 HB3 0.06 0.21 0.05 -0.04 2.98 3.25 2bdeA1 TYR 306 HD2 0.00 0.01 0.00 -0.04 7.15 7.13 2bdeA1 TYR 306 HE2 0.10 -0.03 -0.02 -0.04 6.85 6.86 2bdeA1 GLY 307 H -0.07 0.11 0.03 -0.55 8.43 7.95 2bdeA1 GLY 307 HA2 -0.09 0.02 0.25 -0.51 4.01 3.68 2bdeA1 GLY 307 HA3 -0.00 0.22 0.51 -0.51 4.01 4.23 2bdeA1 ASP 308 H -0.01 0.20 0.08 -0.55 8.40 8.13 2bdeA1 ASP 308 HA -0.01 0.15 0.72 -0.75 4.63 4.74 2bdeA1 ASP 308 HB2 -0.04 0.11 0.06 -0.04 2.71 2.80 2bdeA1 ASP 308 HB3 -0.08 0.01 0.18 -0.04 2.70 2.77 2bdeA1 ILE 309 H 0.01 0.23 0.13 -0.55 8.25 8.07 2bdeA1 ILE 309 HA 0.09 0.12 0.22 -0.75 4.18 3.85 2bdeA1 ILE 309 HB 0.03 -0.04 0.07 -0.04 1.89 1.91 2bdeA1 ILE 309 HG12 -0.08 0.03 -0.01 -0.04 1.49 1.40 2bdeA1 ILE 309 HG13 -0.04 -0.04 0.11 -0.04 1.21 1.20 2bdeA1 ILE 309 HG23 0.07 0.04 -0.18 -0.04 0.93 0.81 2bdeA1 ILE 309 HD13 -0.13 0.02 0.06 -0.04 0.88 0.79 2bdeA1 LEU 310 H 0.02 0.05 -0.20 -0.55 8.37 7.69 2bdeA1 LEU 310 HA 0.01 0.15 0.35 -0.75 4.35 4.11 2bdeA1 LEU 310 HB2 0.02 0.02 0.06 -0.04 1.64 1.69 2bdeA1 LEU 310 HB3 -0.01 -0.07 0.04 -0.04 1.64 1.56 2bdeA1 LEU 310 HG 0.00 0.01 -0.03 -0.04 1.64 1.58 2bdeA1 LEU 310 HD13 -0.03 0.01 -0.27 -0.04 0.93 0.60 2bdeA1 LEU 310 HD23 -0.00 0.01 0.03 -0.04 0.89 0.89 2bdeA1 ARG 311 H -0.06 0.07 -0.16 -0.55 8.46 7.76 2bdeA1 ARG 311 HA -0.10 0.11 0.52 -0.75 4.34 4.11 2bdeA1 ARG 311 HB2 -0.20 -0.02 0.07 -0.04 1.90 1.71 2bdeA1 ARG 311 HB3 -0.27 0.00 0.11 -0.04 1.80 1.60 2bdeA1 ARG 311 HG2 -0.86 0.03 -0.20 -0.04 1.67 0.60 2bdeA1 ARG 311 HG3 -0.30 0.03 0.03 -0.04 1.67 1.39 2bdeA1 ARG 311 HD2 -0.85 0.04 -0.04 -0.04 3.22 2.32 2bdeA1 ARG 311 HD3 -0.31 0.01 -0.01 -0.04 3.22 2.87 2bdeA1 LEU 312 H 0.00 0.53 -0.10 -0.55 8.37 8.26 2bdeA1 LEU 312 HA 0.18 0.03 0.32 -0.75 4.35 4.12 2bdeA1 LEU 312 HB2 0.15 0.02 0.01 -0.04 1.64 1.77 2bdeA1 LEU 312 HB3 0.19 0.07 -0.09 -0.04 1.64 1.76 2bdeA1 LEU 312 HG 0.15 -0.11 -0.07 -0.04 1.64 1.56 2bdeA1 LEU 312 HD13 0.03 -0.01 -0.39 -0.04 0.93 0.52 2bdeA1 LEU 312 HD23 0.23 0.01 -0.02 -0.04 0.89 1.07 2bdeA1 LYS 313 H 0.04 0.52 -0.22 -0.55 8.42 8.20 2bdeA1 LYS 313 HA -0.01 0.12 0.63 -0.75 4.32 4.31 2bdeA1 LYS 313 HB2 0.00 -0.00 0.08 -0.04 1.87 1.91 2bdeA1 LYS 313 HB3 -0.02 -0.00 0.02 -0.04 1.79 1.74 2bdeA1 LYS 313 HG2 0.09 0.02 0.05 -0.04 1.46 1.58 2bdeA1 LYS 313 HG3 -0.02 0.07 -0.02 -0.04 1.46 1.45 2bdeA1 LYS 313 HD2 -0.08 -0.06 -0.14 -0.04 1.69 1.37 2bdeA1 LYS 313 HD3 -0.31 0.06 0.03 -0.04 1.68 1.42 2bdeA1 LYS 313 HE2 -0.15 0.13 0.05 -0.04 2.99 2.97 2bdeA1 LYS 313 HE3 -0.07 -0.08 0.04 -0.04 2.99 2.84 2bdeA1 LYS 314 H -0.01 0.41 -0.05 -0.55 8.42 8.21 2bdeA1 LYS 314 HA -0.01 0.12 0.66 -0.75 4.32 4.33 2bdeA1 LYS 314 HB2 -0.01 -0.04 0.11 -0.04 1.87 1.88 2bdeA1 LYS 314 HB3 -0.03 0.03 0.14 -0.04 1.79 1.89 2bdeA1 LYS 314 HG2 -0.02 0.02 -0.18 -0.04 1.46 1.24 2bdeA1 LYS 314 HG3 -0.01 -0.00 0.08 -0.04 1.46 1.48 2bdeA1 LYS 314 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.60 2bdeA1 LYS 314 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.60 2bdeA1 LYS 314 HE2 -0.02 -0.06 -0.04 -0.04 2.99 2.83 2bdeA1 LYS 314 HE3 -0.03 0.02 -0.07 -0.04 2.99 2.86 2bdeA1 ASP 315 H -0.02 0.56 -0.01 -0.55 8.40 8.39 2bdeA1 ASP 315 HA -0.02 0.15 0.79 -0.75 4.63 4.80 2bdeA1 ASP 315 HB2 0.01 0.14 0.09 -0.04 2.71 2.91 2bdeA1 ASP 315 HB3 0.04 0.03 0.15 -0.04 2.70 2.88 2bdeA1 CYS 316 H -0.02 0.14 -0.32 -0.55 8.50 7.75 2bdeA1 CYS 316 HA -0.15 0.29 0.90 -0.75 4.58 4.86 2bdeA1 CYS 316 HB2 -0.06 -0.07 0.04 -0.04 2.97 2.84 2bdeA1 CYS 316 HB3 -0.13 0.05 0.21 -0.04 2.97 3.06 2bdeA1 ASN 317 H -0.04 0.22 0.04 -0.55 8.53 8.20 2bdeA1 ASN 317 HA 0.03 0.08 0.29 -0.75 4.76 4.40 2bdeA1 ASN 317 HB2 0.03 -0.07 0.05 -0.04 2.88 2.85 2bdeA1 ASN 317 HB3 -0.01 0.18 -0.55 -0.04 2.79 2.37 2bdeA1 ASN 317 HD21 0.18 -0.19 -0.03 -0.04 7.03 6.94 2bdeA1 ASN 317 HD22 -0.02 0.48 0.10 -0.04 7.74 8.26 2bdeA1 TRP 318 H 0.04 0.09 -0.19 -0.55 7.97 7.36 2bdeA1 TRP 318 HA 0.04 0.19 0.98 -0.75 4.62 5.07 2bdeA1 TRP 318 HB2 0.10 0.34 0.25 -0.04 3.23 3.89 2bdeA1 TRP 318 HB3 0.09 -0.16 0.01 -0.04 3.23 3.14 2bdeA1 TRP 318 HD1 0.04 0.04 -0.27 -0.04 7.22 7.00 2bdeA1 TRP 318 HE1 0.14 -0.08 -0.11 -0.04 10.20 10.11 2bdeA1 TRP 318 HE3 0.15 0.00 -0.06 -0.04 7.59 7.64 2bdeA1 TRP 318 HZ2 0.42 -0.06 -0.14 -0.04 7.44 7.62 2bdeA1 TRP 318 HZ3 0.26 0.00 -0.08 -0.04 7.13 7.28 2bdeA1 TRP 318 HH2 -0.04 -0.05 -0.12 -0.04 7.19 6.94 2bdeA1 ARG 319 H 0.16 0.28 0.23 -0.55 8.46 8.58 2bdeA1 ARG 319 HA 0.04 -0.01 0.42 -0.75 4.34 4.03 2bdeA1 ARG 319 HB2 -0.00 0.04 0.15 -0.04 1.90 2.05 2bdeA1 ARG 319 HB3 -0.02 -0.07 0.07 -0.04 1.80 1.75 2bdeA1 ARG 319 HG2 0.05 0.08 0.20 -0.04 1.67 1.96 2bdeA1 ARG 319 HG3 0.01 0.01 0.08 -0.04 1.67 1.72 2bdeA1 ARG 319 HD2 0.02 -0.02 0.05 -0.04 3.22 3.23 2bdeA1 ARG 319 HD3 0.05 -0.03 0.04 -0.04 3.22 3.24 2bdeA1 THR 320 H -0.10 0.18 0.28 -0.55 8.28 8.09 2bdeA1 THR 320 HA 0.02 0.20 1.15 -0.75 4.39 5.00 2bdeA1 THR 320 HB -0.45 -0.03 0.02 -0.04 4.32 3.82 2bdeA1 THR 320 HG23 0.10 0.04 -0.14 -0.04 1.22 1.18 2bdeA1 ALA 321 H -0.05 0.74 0.41 -0.55 8.40 8.95 2bdeA1 ALA 321 HA -0.05 0.09 1.05 -0.75 4.34 4.68 2bdeA1 ALA 321 HB3 -0.09 -0.01 -0.04 -0.04 1.41 1.23 2bdeA1 LEU 322 H 0.07 0.60 0.40 -0.55 8.37 8.89 2bdeA1 LEU 322 HA 0.07 0.23 0.99 -0.75 4.35 4.88 2bdeA1 LEU 322 HB2 0.23 0.03 -0.30 -0.04 1.64 1.56 2bdeA1 LEU 322 HB3 0.12 -0.05 -0.05 -0.04 1.64 1.62 2bdeA1 LEU 322 HG 0.04 0.05 -0.28 -0.04 1.64 1.41 2bdeA1 LEU 322 HD13 0.12 0.05 -0.42 -0.04 0.93 0.64 2bdeA1 LEU 322 HD23 -0.02 -0.04 -0.18 -0.04 0.89 0.61 2bdeA1 VAL 323 H 0.03 0.67 0.29 -0.55 8.24 8.68 2bdeA1 VAL 323 HA 0.08 0.14 0.85 -0.75 4.13 4.44 2bdeA1 VAL 323 HB -0.00 -0.01 -0.12 -0.04 2.12 1.95 2bdeA1 VAL 323 HG13 0.01 0.07 0.04 -0.04 0.97 1.05 2bdeA1 VAL 323 HG23 0.04 -0.06 -0.29 -0.04 0.95 0.60 2bdeA1 VAL 324 H 0.18 0.27 0.07 -0.55 8.24 8.20 2bdeA1 VAL 324 HA 0.05 0.23 1.12 -0.75 4.13 4.78 2bdeA1 VAL 324 HB 0.33 0.05 0.17 -0.04 2.12 2.63 2bdeA1 VAL 324 HG13 0.25 -0.07 -0.09 -0.04 0.97 1.02 2bdeA1 VAL 324 HG23 0.25 0.04 -0.16 -0.04 0.95 1.04 2bdeA1 GLU 325 H 0.04 0.24 0.20 -0.55 8.60 8.53 2bdeA1 GLU 325 HA 0.09 0.30 0.48 -0.75 4.29 4.40 2bdeA1 GLU 325 HB2 0.08 0.13 0.23 -0.04 2.09 2.49 2bdeA1 GLU 325 HB3 0.08 -0.11 0.20 -0.04 1.99 2.12 2bdeA1 GLU 325 HG2 0.10 -0.06 -0.13 -0.04 2.34 2.21 2bdeA1 GLU 325 HG3 0.09 0.08 0.12 -0.04 2.34 2.60 2bdeA1 GLU 326 H 0.06 0.12 -0.02 -0.55 8.60 8.21 2bdeA1 GLU 326 HA 0.10 0.05 0.46 -0.75 4.29 4.15 2bdeA1 GLU 326 HB2 0.05 0.05 0.01 -0.04 2.09 2.16 2bdeA1 GLU 326 HB3 0.06 0.00 0.12 -0.04 1.99 2.13 2bdeA1 GLU 326 HG2 -0.10 -0.04 0.09 -0.04 2.34 2.25 2bdeA1 GLU 326 HG3 0.03 0.03 0.10 -0.04 2.34 2.47 2bdeA1 LEU 327 H 0.16 0.47 -0.59 -0.55 8.37 7.87 2bdeA1 LEU 327 HA 0.16 -0.07 0.37 -0.75 4.35 4.06 2bdeA1 LEU 327 HB2 0.18 0.50 0.25 -0.04 1.64 2.52 2bdeA1 LEU 327 HB3 0.12 0.07 -0.01 -0.04 1.64 1.78 2bdeA1 LEU 327 HG 0.23 -0.12 0.02 -0.04 1.64 1.73 2bdeA1 LEU 327 HD13 0.16 0.03 -0.09 -0.04 0.93 0.98 2bdeA1 LEU 327 HD23 -0.28 -0.02 0.07 -0.04 0.89 0.62 2bdeA1 GLY 328 H 0.10 0.52 -0.21 -0.55 8.43 8.30 2bdeA1 GLY 328 HA2 0.07 0.10 0.45 -0.51 4.01 4.13 2bdeA1 GLY 328 HA3 0.08 0.05 0.34 -0.51 4.01 3.97 2bdeA1 GLU 329 H 0.10 0.20 -0.04 -0.55 8.60 8.31 2bdeA1 GLU 329 HA 0.08 0.12 0.57 -0.75 4.29 4.30 2bdeA1 GLU 329 HB2 0.11 0.00 0.19 -0.04 2.09 2.35 2bdeA1 GLU 329 HB3 0.11 0.03 0.03 -0.04 1.99 2.11 2bdeA1 GLU 329 HG2 0.10 -0.04 0.03 -0.04 2.34 2.38 2bdeA1 GLU 329 HG3 0.11 -0.01 0.04 -0.04 2.34 2.44 2bdeA1 GLU 330 H 0.12 0.40 -0.08 -0.55 8.60 8.50 2bdeA1 GLU 330 HA 0.19 0.02 0.46 -0.75 4.29 4.20 2bdeA1 GLU 330 HB2 0.09 0.11 0.21 -0.04 2.09 2.45 2bdeA1 GLU 330 HB3 0.08 0.03 0.01 -0.04 1.99 2.07 2bdeA1 GLU 330 HG2 0.18 0.01 0.07 -0.04 2.34 2.57 2bdeA1 GLU 330 HG3 0.34 -0.01 -0.02 -0.04 2.34 2.61 2bdeA1 ILE 331 H 0.04 0.56 0.03 -0.55 8.25 8.33 2bdeA1 ILE 331 HA 0.01 0.00 0.38 -0.75 4.18 3.81 2bdeA1 ILE 331 HB 0.04 0.05 0.18 -0.04 1.89 2.12 2bdeA1 ILE 331 HG12 -0.10 -0.03 0.09 -0.04 1.49 1.40 2bdeA1 ILE 331 HG13 -0.05 0.03 0.20 -0.04 1.21 1.34 2bdeA1 ILE 331 HG23 0.04 0.01 -0.00 -0.04 0.93 0.93 2bdeA1 ILE 331 HD13 0.05 0.02 0.03 -0.04 0.88 0.95 2bdeA1 ALA 332 H 0.05 0.41 -0.23 -0.55 8.40 8.09 2bdeA1 ALA 332 HA 0.02 -0.01 0.38 -0.75 4.34 3.98 2bdeA1 ALA 332 HB3 0.04 0.02 0.16 -0.04 1.41 1.58 2bdeA1 SER 333 H 0.06 0.68 -0.04 -0.55 8.46 8.60 2bdeA1 SER 333 HA -0.07 0.00 0.53 -0.75 4.49 4.21 2bdeA1 SER 333 HB2 0.15 -0.06 0.17 -0.04 3.95 4.17 2bdeA1 SER 333 HB3 -0.47 0.18 0.12 -0.04 3.93 3.71 2bdeA1 GLN 334 H 0.09 0.65 -0.02 -0.55 8.47 8.65 2bdeA1 GLN 334 HA 0.11 0.00 0.42 -0.75 4.36 4.14 2bdeA1 GLN 334 HB2 0.05 0.12 0.16 -0.04 2.15 2.44 2bdeA1 GLN 334 HB3 0.04 -0.04 -0.01 -0.04 2.02 1.97 2bdeA1 GLN 334 HG2 0.16 -0.03 -0.00 -0.04 2.40 2.49 2bdeA1 GLN 334 HG3 0.28 -0.00 0.01 -0.04 2.39 2.64 2bdeA1 GLN 334 HE21 -0.04 -0.02 -0.06 -0.04 6.97 6.81 2bdeA1 GLN 334 HE22 0.00 -0.06 -0.05 -0.04 7.69 7.54 2bdeA1 ILE 335 H -0.02 0.68 -0.05 -0.55 8.25 8.31 2bdeA1 ILE 335 HA -0.05 -0.02 0.41 -0.75 4.18 3.77 2bdeA1 ILE 335 HB -0.02 0.15 0.17 -0.04 1.89 2.14 2bdeA1 ILE 335 HG12 -0.01 -0.07 0.04 -0.04 1.49 1.41 2bdeA1 ILE 335 HG13 -0.00 0.11 0.07 -0.04 1.21 1.35 2bdeA1 ILE 335 HG23 -0.03 -0.03 -0.10 -0.04 0.93 0.74 2bdeA1 ILE 335 HD13 0.01 -0.01 -0.03 -0.04 0.88 0.81 2bdeA1 ARG 336 H -0.12 0.49 -0.20 -0.55 8.46 8.08 2bdeA1 ARG 336 HA -0.14 -0.02 0.49 -0.75 4.34 3.92 2bdeA1 ARG 336 HB2 -0.07 0.20 0.25 -0.04 1.90 2.23 2bdeA1 ARG 336 HB3 -0.31 0.07 0.09 -0.04 1.80 1.62 2bdeA1 ARG 336 HG2 0.31 -0.03 0.04 -0.04 1.67 1.94 2bdeA1 ARG 336 HG3 0.02 -0.06 0.12 -0.04 1.67 1.71 2bdeA1 ARG 336 HD2 0.09 -0.07 0.02 -0.04 3.22 3.22 2bdeA1 ARG 336 HD3 0.03 0.00 0.03 -0.04 3.22 3.24 2bdeA1 ALA 337 H -0.40 0.50 -0.21 -0.55 8.40 7.75 2bdeA1 ALA 337 HA -0.99 0.04 0.70 -0.75 4.34 3.33 2bdeA1 ALA 337 HB3 -0.37 -0.01 0.13 -0.04 1.41 1.12 2bdeA1 LEU 338 H -0.19 0.39 -0.56 -0.55 8.37 7.47 2bdeA1 LEU 338 HA -0.06 -0.02 0.38 -0.75 4.35 3.89 2bdeA1 LEU 338 HB2 -0.08 0.45 0.28 -0.04 1.64 2.25 2bdeA1 LEU 338 HB3 -0.06 -0.04 0.11 -0.04 1.64 1.60 2bdeA1 LEU 338 HG -0.03 -0.02 0.05 -0.04 1.64 1.61 2bdeA1 LEU 338 HD13 -0.02 -0.04 -0.02 -0.04 0.93 0.81 2bdeA1 LEU 338 HD23 -0.03 -0.02 -0.01 -0.04 0.89 0.79 2bdeA1 PRO 339 HA -0.02 0.02 0.43 -0.51 4.44 4.36 2bdeA1 PRO 339 HB2 -0.01 0.00 -0.02 -0.04 2.28 2.22 2bdeA1 PRO 339 HB3 -0.02 0.02 0.09 -0.04 2.02 2.07 2bdeA1 PRO 339 HG2 -0.07 -0.05 0.05 -0.04 2.03 1.92 2bdeA1 PRO 339 HG3 -0.04 0.06 0.07 -0.04 2.03 2.08 2bdeA1 PRO 339 HD2 -0.18 0.25 -0.24 -0.04 3.68 3.47 2bdeA1 PRO 339 HD3 -0.07 0.11 0.12 -0.04 3.65 3.77 2bdeA1 ILE 340 H -0.08 0.25 -0.24 -0.55 8.25 7.63 2bdeA1 ILE 340 HA 0.03 -0.00 0.44 -0.75 4.18 3.89 2bdeA1 ILE 340 HB -0.02 0.15 0.10 -0.04 1.89 2.08 2bdeA1 ILE 340 HG12 0.08 -0.01 0.03 -0.04 1.49 1.56 2bdeA1 ILE 340 HG13 0.40 0.07 -0.05 -0.04 1.21 1.59 2bdeA1 ILE 340 HG23 0.10 -0.03 -0.11 -0.04 0.93 0.85 2bdeA1 ILE 340 HD13 0.11 -0.01 -0.00 -0.04 0.88 0.93 2bdeA1 GLU 341 H -0.04 0.67 -0.17 -0.55 8.60 8.52 2bdeA1 GLU 341 HA 0.01 -0.02 0.41 -0.75 4.29 3.94 2bdeA1 GLU 341 HB2 -0.02 0.18 0.13 -0.04 2.09 2.34 2bdeA1 GLU 341 HB3 -0.01 0.08 0.16 -0.04 1.99 2.18 2bdeA1 GLU 341 HG2 0.00 -0.06 -0.05 -0.04 2.34 2.19 2bdeA1 GLU 341 HG3 0.02 -0.03 0.02 -0.04 2.34 2.30 2bdeA1 LYS 342 H -0.01 0.49 -0.04 -0.55 8.42 8.30 2bdeA1 LYS 342 HA -0.00 0.00 0.40 -0.75 4.32 3.97 2bdeA1 LYS 342 HB2 -0.01 -0.00 0.11 -0.04 1.87 1.93 2bdeA1 LYS 342 HB3 -0.01 0.17 0.16 -0.04 1.79 2.07 2bdeA1 LYS 342 HG2 0.00 -0.01 -0.33 -0.04 1.46 1.08 2bdeA1 LYS 342 HG3 -0.00 -0.05 0.04 -0.04 1.46 1.41 2bdeA1 LYS 342 HD2 -0.00 -0.00 0.00 -0.04 1.69 1.65 2bdeA1 LYS 342 HD3 -0.00 0.03 -0.01 -0.04 1.68 1.65 2bdeA1 LYS 342 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.90 2bdeA1 LYS 342 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 2bdeA1 LYS 343 H 0.01 0.37 -0.40 -0.55 8.42 7.85 2bdeA1 LYS 343 HA 0.01 -0.00 0.47 -0.75 4.32 4.04 2bdeA1 LYS 343 HB2 0.02 0.16 0.21 -0.04 1.87 2.22 2bdeA1 LYS 343 HB3 0.02 -0.06 -0.00 -0.04 1.79 1.71 2bdeA1 LYS 343 HG2 0.01 -0.05 0.02 -0.04 1.46 1.40 2bdeA1 LYS 343 HG3 0.01 -0.03 0.01 -0.04 1.46 1.41 2bdeA1 LYS 343 HD2 0.01 -0.04 -0.03 -0.04 1.69 1.59 2bdeA1 LYS 343 HD3 0.02 0.14 -0.08 -0.04 1.68 1.72 2bdeA1 LYS 343 HE2 0.03 0.00 0.00 -0.04 2.99 2.98 2bdeA1 LYS 343 HE3 0.02 -0.03 -0.02 -0.04 2.99 2.92 2bdeA1 ILE 344 H 0.02 0.53 0.01 -0.55 8.25 8.25 2bdeA1 ILE 344 HA 0.01 -0.03 0.43 -0.75 4.18 3.84 2bdeA1 ILE 344 HB 0.01 -0.05 0.06 -0.04 1.89 1.87 2bdeA1 ILE 344 HG12 0.01 0.31 0.25 -0.04 1.49 2.02 2bdeA1 ILE 344 HG13 0.01 0.03 -0.22 -0.04 1.21 0.98 2bdeA1 ILE 344 HG23 0.03 0.04 -0.01 -0.04 0.93 0.95 2bdeA1 ILE 344 HD13 0.02 -0.03 -0.02 -0.04 0.88 0.81 2bdeA1 GLY 345 H 0.01 0.54 -0.22 -0.55 8.43 8.21 2bdeA1 GLY 345 HA2 0.00 -0.02 0.34 -0.51 4.01 3.82 2bdeA1 GLY 345 HA3 0.00 0.02 0.30 -0.51 4.01 3.83 2bdeA1 GLU 346 H 0.00 0.58 -0.02 -0.55 8.60 8.62 2bdeA1 GLU 346 HA 0.00 0.01 0.50 -0.75 4.29 4.05 2bdeA1 GLU 346 HB2 0.00 0.05 0.13 -0.04 2.09 2.23 2bdeA1 GLU 346 HB3 0.00 -0.09 0.05 -0.04 1.99 1.91 2bdeA1 GLU 346 HG2 0.00 -0.06 0.05 -0.04 2.34 2.29 2bdeA1 GLU 346 HG3 0.00 0.31 0.14 -0.04 2.34 2.76 2bdeA1 ALA 347 H 0.00 0.63 -0.19 -0.55 8.40 8.29 2bdeA1 ALA 347 HA 0.00 -0.06 0.28 -0.75 4.34 3.81 2bdeA1 ALA 347 HB3 0.00 0.01 0.15 -0.04 1.41 1.53 2bdeA1 ALA 349 HA 0.00 -0.11 0.39 -0.75 4.34 3.87 2bdeA1 ALA 349 HB3 0.00 0.03 0.13 -0.04 1.41 1.53 2bdeA1 ILE 350 H 0.00 0.71 -0.66 -0.55 8.25 7.75 2bdeA1 ILE 350 HA 0.00 -0.02 0.45 -0.75 4.18 3.85 2bdeA1 ILE 350 HB 0.00 0.15 0.09 -0.04 1.89 2.09 2bdeA1 ILE 350 HG12 0.00 0.55 0.08 -0.04 1.49 2.08 2bdeA1 ILE 350 HG13 0.00 -0.08 -0.01 -0.04 1.21 1.08 2bdeA1 ILE 350 HG23 0.00 -0.03 0.03 -0.04 0.93 0.89 2bdeA1 ILE 350 HD13 0.00 -0.04 -0.03 -0.04 0.88 0.77 2bdeA1 LYS 351 H -0.00 0.36 0.27 -0.55 8.42 8.49 2bdeA1 LYS 351 HA -0.01 0.10 0.70 -0.75 4.32 4.36 2bdeA1 LYS 351 HB2 -0.01 0.07 0.05 -0.04 1.87 1.95 2bdeA1 LYS 351 HB3 -0.01 0.07 0.02 -0.04 1.79 1.83 2bdeA1 LYS 351 HG2 -0.02 -0.06 -0.13 -0.04 1.46 1.21 2bdeA1 LYS 351 HG3 -0.03 -0.03 0.04 -0.04 1.46 1.40 2bdeA1 LYS 351 HD2 -0.02 0.02 -0.06 -0.04 1.69 1.59 2bdeA1 LYS 351 HD3 -0.01 0.03 -0.11 -0.04 1.68 1.55 2bdeA1 LYS 351 HE2 -0.03 -0.04 -0.06 -0.04 2.99 2.82 2bdeA1 LYS 351 HE3 -0.04 -0.00 -0.03 -0.04 2.99 2.88 2bdeA1 LYS 352 H 0.00 0.22 -0.17 -0.55 8.42 7.91 2bdeA1 LYS 352 HA 0.00 0.07 0.47 -0.75 4.32 4.11 2bdeA1 LYS 352 HB2 0.00 0.08 0.16 -0.04 1.87 2.08 2bdeA1 LYS 352 HB3 0.01 0.10 0.23 -0.04 1.79 2.09 2bdeA1 LYS 352 HG2 0.01 -0.05 -0.08 -0.04 1.46 1.29 2bdeA1 LYS 352 HG3 0.01 -0.02 0.05 -0.04 1.46 1.45 2bdeA1 LYS 352 HD2 0.01 0.03 0.05 -0.04 1.69 1.73 2bdeA1 LYS 352 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 2bdeA1 LYS 352 HE2 0.00 0.07 0.07 -0.04 2.99 3.09 2bdeA1 LYS 352 HE3 0.00 0.02 0.03 -0.04 2.99 3.01 2bdeA1 GLU 353 H 0.01 0.63 0.08 -0.55 8.60 8.77 2bdeA1 GLU 353 HA 0.01 0.02 0.53 -0.75 4.29 4.10 2bdeA1 GLU 353 HB2 0.01 -0.03 0.07 -0.04 2.09 2.10 2bdeA1 GLU 353 HB3 0.01 0.03 0.12 -0.04 1.99 2.10 2bdeA1 GLU 353 HG2 0.01 0.02 0.03 -0.04 2.34 2.36 2bdeA1 GLU 353 HG3 0.01 0.10 0.16 -0.04 2.34 2.57 2bdeA1 LEU 354 H 0.01 0.26 -0.60 -0.55 8.37 7.49 2bdeA1 LEU 354 HA 0.02 0.04 0.46 -0.75 4.35 4.12 2bdeA1 LEU 354 HB2 0.00 0.23 0.21 -0.04 1.64 2.04 2bdeA1 LEU 354 HB3 -0.00 0.05 0.15 -0.04 1.64 1.80 2bdeA1 LEU 354 HG 0.01 -0.08 0.09 -0.04 1.64 1.62 2bdeA1 LEU 354 HD13 -0.00 -0.00 0.03 -0.04 0.93 0.91 2bdeA1 LEU 354 HD23 -0.02 -0.02 -0.12 -0.04 0.89 0.68 2bdeA1 GLU 355 H 0.02 0.29 -0.56 -0.55 8.60 7.81 2bdeA1 GLU 355 HA 0.07 0.08 0.73 -0.75 4.29 4.42 2bdeA1 GLU 355 HB2 -0.01 0.34 0.17 -0.04 2.09 2.55 2bdeA1 GLU 355 HB3 0.02 0.07 0.13 -0.04 1.99 2.17 2bdeA1 GLU 355 HG2 0.05 -0.07 -0.01 -0.04 2.34 2.27 2bdeA1 GLU 355 HG3 -0.06 -0.03 0.05 -0.04 2.34 2.25 2bdeA1 GLN 356 H 0.03 0.55 0.14 -0.55 8.47 8.65 2bdeA1 GLN 356 HA 0.03 0.03 0.44 -0.75 4.36 4.11 2bdeA1 GLN 356 HB2 0.02 0.06 0.12 -0.04 2.15 2.31 2bdeA1 GLN 356 HB3 0.02 0.05 0.26 -0.04 2.02 2.31 2bdeA1 GLN 356 HG2 0.01 0.01 0.00 -0.04 2.40 2.38 2bdeA1 GLN 356 HG3 0.01 -0.03 -0.24 -0.04 2.39 2.09 2bdeA1 GLN 356 HE21 0.00 0.01 0.02 -0.04 6.97 6.96 2bdeA1 GLN 356 HE22 0.00 0.01 -0.00 -0.04 7.69 7.65 2bdeA1 LYS 357 H 0.04 0.44 -0.36 -0.55 8.42 7.98 2bdeA1 LYS 357 HA -0.01 0.05 0.58 -0.75 4.32 4.18 2bdeA1 LYS 357 HB2 0.03 0.11 0.01 -0.04 1.87 1.98 2bdeA1 LYS 357 HB3 0.00 -0.05 0.03 -0.04 1.79 1.73 2bdeA1 LYS 357 HG2 -0.00 -0.05 -0.01 -0.04 1.46 1.35 2bdeA1 LYS 357 HG3 0.01 0.20 0.07 -0.04 1.46 1.70 2bdeA1 LYS 357 HD2 0.01 0.03 -0.02 -0.04 1.69 1.68 2bdeA1 LYS 357 HD3 0.00 -0.05 -0.01 -0.04 1.68 1.59 2bdeA1 LYS 357 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.91 2bdeA1 LYS 357 HE3 0.01 0.02 -0.01 -0.04 2.99 2.96 2bdeA1 TYR 358 H 0.14 0.19 -0.61 -0.55 8.29 7.45 2bdeA1 TYR 358 HA -0.03 0.03 0.41 -0.75 4.56 4.22 2bdeA1 TYR 358 HB2 -0.02 0.15 0.18 -0.04 3.06 3.33 2bdeA1 TYR 358 HB3 -0.02 0.20 0.22 -0.04 2.98 3.34 2bdeA1 TYR 358 HD2 -0.02 0.01 -0.05 -0.04 7.15 7.05 2bdeA1 TYR 358 HE2 -0.01 -0.00 -0.03 -0.04 6.85 6.77 2bdeA1 VAL 359 H 0.05 0.45 -0.20 -0.55 8.24 7.99 2bdeA1 VAL 359 HA -0.24 0.09 0.63 -0.75 4.13 3.84 2bdeA1 VAL 359 HB -0.03 -0.04 0.02 -0.04 2.12 2.02 2bdeA1 VAL 359 HG13 0.09 0.04 0.00 -0.04 0.97 1.06 2bdeA1 VAL 359 HG23 0.01 0.05 0.09 -0.04 0.95 1.05 2bdeA1 ASP 360 H -0.05 0.44 -0.07 -0.55 8.40 8.17 2bdeA1 ASP 360 HA -0.06 0.03 0.37 -0.75 4.63 4.21 2bdeA1 ASP 360 HB2 -0.05 0.04 0.20 -0.04 2.71 2.86 2bdeA1 ASP 360 HB3 -0.06 -0.02 0.01 -0.04 2.70 2.59 2bdeA1 LEU 361 H -0.16 0.45 -0.48 -0.55 8.37 7.64 2bdeA1 LEU 361 HA -0.30 0.10 0.72 -0.75 4.35 4.11 2bdeA1 LEU 361 HB2 -0.50 -0.09 0.10 -0.04 1.64 1.12 2bdeA1 LEU 361 HB3 -0.21 0.03 0.02 -0.04 1.64 1.44 2bdeA1 LEU 361 HG -0.20 0.19 -0.06 -0.04 1.64 1.53 2bdeA1 LEU 361 HD13 -0.17 -0.05 -0.15 -0.04 0.93 0.51 2bdeA1 LEU 361 HD23 -0.05 0.01 -0.05 -0.04 0.89 0.76 2bdeA1 CYS 362 H -0.24 0.38 -0.48 -0.55 8.50 7.61 2bdeA1 CYS 362 HA -0.22 0.06 0.78 -0.75 4.58 4.44 2bdeA1 CYS 362 HB2 -0.67 0.64 0.34 -0.04 2.97 3.24 2bdeA1 CYS 362 HB3 -0.29 -0.04 0.17 -0.04 2.97 2.76 2bdeA1 THR 363 H -0.13 0.89 0.16 -0.55 8.28 8.65 2bdeA1 THR 363 HA -0.05 0.11 0.40 -0.75 4.39 4.09 2bdeA1 THR 363 HB -0.03 0.01 -0.02 -0.04 4.32 4.23 2bdeA1 THR 363 HG23 -0.05 0.02 0.00 -0.04 1.22 1.15 2bdeA1 ARG 364 H -0.10 0.37 -0.20 -0.55 8.46 7.97 2bdeA1 ARG 364 HA -0.02 0.02 0.34 -0.75 4.34 3.93 2bdeA1 ARG 364 HB2 -0.08 0.17 0.16 -0.04 1.90 2.11 2bdeA1 ARG 364 HB3 -0.19 0.02 0.05 -0.04 1.80 1.64 2bdeA1 ARG 364 HG2 0.08 -0.07 -0.21 -0.04 1.67 1.43 2bdeA1 ARG 364 HG3 0.02 -0.02 0.03 -0.04 1.67 1.66 2bdeA1 ARG 364 HD2 -0.05 0.05 -0.00 -0.04 3.22 3.18 2bdeA1 ARG 364 HD3 -0.21 0.00 -0.02 -0.04 3.22 2.95 2bdeA1 SER 365 H -0.06 0.24 -0.93 -0.55 8.46 7.16 2bdeA1 SER 365 HA 0.22 -0.07 0.34 -0.75 4.49 4.22 2bdeA1 SER 365 HB2 0.08 0.11 0.14 -0.04 3.95 4.24 2bdeA1 SER 365 HB3 0.00 0.42 0.06 -0.04 3.93 4.37 2bdeA1 ILE 366 H 0.01 0.62 -0.55 -0.55 8.25 7.77 2bdeA1 ILE 366 HA 0.02 0.19 0.54 -0.75 4.18 4.17 2bdeA1 ILE 366 HB 0.01 -0.00 0.18 -0.04 1.89 2.03 2bdeA1 ILE 366 HG12 -0.01 0.08 -0.01 -0.04 1.49 1.51 2bdeA1 ILE 366 HG13 -0.01 0.07 -0.16 -0.04 1.21 1.07 2bdeA1 ILE 366 HG23 0.01 -0.04 -0.22 -0.04 0.93 0.65 2bdeA1 ILE 366 HD13 -0.00 -0.03 -0.02 -0.04 0.88 0.79 2bdeA1 ASP 367 H 0.01 -0.02 0.04 -0.55 8.40 7.89 2bdeA1 ASP 367 HA 0.00 0.20 0.89 -0.75 4.63 4.97 2bdeA1 ASP 367 HB2 -0.01 0.17 -0.22 -0.04 2.71 2.61 2bdeA1 ASP 367 HB3 -0.00 -0.07 -0.12 -0.04 2.70 2.46 2bdeA1 GLU 368 H 0.03 -0.14 0.19 -0.55 8.60 8.12 2bdeA1 GLU 368 HA 0.01 0.20 0.79 -0.75 4.29 4.54 2bdeA1 GLU 368 HB2 0.02 -0.01 0.04 -0.04 2.09 2.10 2bdeA1 GLU 368 HB3 0.01 0.04 -0.06 -0.04 1.99 1.94 2bdeA1 GLU 368 HG2 0.02 -0.09 0.04 -0.04 2.34 2.27 2bdeA1 GLU 368 HG3 0.06 0.06 0.10 -0.04 2.34 2.52 2bdeA1 SER 369 H 0.05 0.04 0.10 -0.55 8.46 8.09 2bdeA1 SER 369 HA 0.02 0.24 0.79 -0.75 4.49 4.78 2bdeA1 SER 369 HB2 0.11 0.00 0.07 -0.04 3.95 4.09 2bdeA1 SER 369 HB3 0.02 -0.05 0.07 -0.04 3.93 3.93 2bdeA1 SER 370 H 0.02 0.06 -0.11 -0.55 8.46 7.88 2bdeA1 SER 370 HA 0.02 0.20 0.50 -0.75 4.49 4.46 2bdeA1 SER 370 HB2 0.01 0.30 0.08 -0.04 3.95 4.30 2bdeA1 SER 370 HB3 0.00 -0.04 0.03 -0.04 3.93 3.87 2bdeA1 GLN 371 H 0.04 0.31 0.21 -0.55 8.47 8.49 2bdeA1 GLN 371 HA 0.03 -0.13 0.49 -0.75 4.36 3.99 2bdeA1 GLN 371 HB2 0.01 0.01 0.00 -0.04 2.15 2.13 2bdeA1 GLN 371 HB3 -0.01 0.32 0.13 -0.04 2.02 2.42 2bdeA1 GLN 371 HG2 -0.00 0.03 0.03 -0.04 2.40 2.42 2bdeA1 GLN 371 HG3 -0.02 0.04 -0.03 -0.04 2.39 2.34 2bdeA1 GLN 371 HE21 0.02 -0.05 0.04 -0.04 6.97 6.93 2bdeA1 GLN 371 HE22 0.01 0.08 0.02 -0.04 7.69 7.76 2bdeA1 GLN 372 H -0.01 -0.23 0.26 -0.55 8.47 7.94 2bdeA1 GLN 372 HA -0.16 0.21 0.64 -0.75 4.36 4.29 2bdeA1 GLN 372 HB2 -0.21 0.16 -0.25 -0.04 2.15 1.80 2bdeA1 GLN 372 HB3 -0.68 -0.05 -0.05 -0.04 2.02 1.20 2bdeA1 GLN 372 HG2 -0.52 -0.04 -0.01 -0.04 2.40 1.78 2bdeA1 GLN 372 HG3 -0.25 0.07 0.09 -0.04 2.39 2.26 2bdeA1 GLN 372 HE21 -0.17 0.03 -0.04 -0.04 6.97 6.75 2bdeA1 GLN 372 HE22 -0.39 -0.02 -0.04 -0.04 7.69 7.20 2bdeA1 TYR 373 H 0.09 0.03 0.22 -0.55 8.29 8.08 2bdeA1 TYR 373 HA 0.01 0.26 0.92 -0.75 4.56 4.99 2bdeA1 TYR 373 HB2 -0.01 0.09 0.15 -0.04 3.06 3.25 2bdeA1 TYR 373 HB3 0.00 -0.03 0.22 -0.04 2.98 3.13 2bdeA1 TYR 373 HD2 -0.01 -0.04 0.04 -0.04 7.15 7.11 2bdeA1 TYR 373 HE2 -0.01 0.03 -0.10 -0.04 6.85 6.73 2bdeA1 ASP 374 H 0.04 0.12 -0.23 -0.55 8.40 7.78 2bdeA1 ASP 374 HA 0.08 0.09 0.39 -0.75 4.63 4.43 2bdeA1 ASP 374 HB2 0.02 -0.00 0.08 -0.04 2.71 2.77 2bdeA1 ASP 374 HB3 0.02 0.01 0.03 -0.04 2.70 2.72 2bdeA1 GLN 375 H 0.05 0.11 -0.23 -0.55 8.47 7.85 2bdeA1 GLN 375 HA 0.06 0.15 0.62 -0.75 4.36 4.44 2bdeA1 GLN 375 HB2 0.03 0.00 0.03 -0.04 2.15 2.17 2bdeA1 GLN 375 HB3 0.03 0.05 -0.02 -0.04 2.02 2.04 2bdeA1 GLN 375 HG2 -0.01 -0.06 -0.05 -0.04 2.40 2.24 2bdeA1 GLN 375 HG3 -0.01 0.05 -0.01 -0.04 2.39 2.38 2bdeA1 GLN 375 HE21 -0.10 0.03 -0.01 -0.04 6.97 6.84 2bdeA1 GLN 375 HE22 -0.04 0.01 -0.01 -0.04 7.69 7.61 2bdeA1 GLU 376 H 0.11 0.00 -0.23 -0.55 8.60 7.94 2bdeA1 GLU 376 HA 0.10 0.08 0.44 -0.75 4.29 4.15 2bdeA1 GLU 376 HB2 0.19 -0.00 0.17 -0.04 2.09 2.41 2bdeA1 GLU 376 HB3 0.24 0.05 0.30 -0.04 1.99 2.54 2bdeA1 GLU 376 HG2 0.15 0.01 0.02 -0.04 2.34 2.48 2bdeA1 GLU 376 HG3 0.06 0.02 -0.21 -0.04 2.34 2.16 2bdeA1 ILE 377 H 0.13 0.60 -0.02 -0.55 8.25 8.40 2bdeA1 ILE 377 HA 0.13 0.07 0.48 -0.75 4.18 4.10 2bdeA1 ILE 377 HB 0.16 0.01 0.03 -0.04 1.89 2.05 2bdeA1 ILE 377 HG12 0.08 -0.06 0.02 -0.04 1.49 1.49 2bdeA1 ILE 377 HG13 0.13 0.09 0.08 -0.04 1.21 1.46 2bdeA1 ILE 377 HG23 -0.05 0.01 0.01 -0.04 0.93 0.86 2bdeA1 ILE 377 HD13 0.16 0.02 -0.09 -0.04 0.88 0.92 2bdeA1 HIS 378 H 0.20 0.26 -0.32 -0.55 8.41 8.00 2bdeA1 HIS 378 HA 0.07 0.03 0.41 -0.75 4.63 4.38 2bdeA1 HIS 378 HB2 0.05 0.10 0.18 -0.04 3.26 3.55 2bdeA1 HIS 378 HB3 0.04 0.10 0.10 -0.04 3.20 3.40 2bdeA1 HIS 378 HD2 0.03 0.01 0.04 -0.04 6.97 7.00 2bdeA1 HIS 378 HE1 0.01 0.00 0.03 -0.04 7.75 7.75 2bdeA1 ASP 379 H 0.13 0.29 -0.77 -0.55 8.40 7.49 2bdeA1 ASP 379 HA 0.10 0.11 0.71 -0.75 4.63 4.80 2bdeA1 ASP 379 HB2 0.09 0.26 0.24 -0.04 2.71 3.26 2bdeA1 ASP 379 HB3 0.06 -0.04 0.01 -0.04 2.70 2.69 2bdeA1 LEU 380 H 0.09 0.34 0.10 -0.55 8.37 8.35 2bdeA1 LEU 380 HA 0.02 0.08 0.62 -0.75 4.35 4.32 2bdeA1 LEU 380 HB2 0.19 0.07 0.17 -0.04 1.64 2.02 2bdeA1 LEU 380 HB3 0.08 0.06 0.10 -0.04 1.64 1.84 2bdeA1 LEU 380 HG 0.05 -0.01 0.03 -0.04 1.64 1.67 2bdeA1 LEU 380 HD13 0.07 -0.04 0.06 -0.04 0.93 0.98 2bdeA1 LEU 380 HD23 0.08 0.03 -0.05 -0.04 0.89 0.90 2bdeA1 GLN 381 H 0.01 0.43 -0.15 -0.55 8.47 8.21 2bdeA1 GLN 381 HA -0.22 0.07 0.40 -0.75 4.36 3.86 2bdeA1 GLN 381 HB2 -0.03 0.22 0.11 -0.04 2.15 2.41 2bdeA1 GLN 381 HB3 -0.24 0.05 -0.02 -0.04 2.02 1.77 2bdeA1 GLN 381 HG2 -0.15 -0.01 0.01 -0.04 2.40 2.21 2bdeA1 GLN 381 HG3 -0.19 -0.01 0.05 -0.04 2.39 2.21 2bdeA1 GLN 381 HE21 0.00 -0.01 -0.01 -0.04 6.97 6.91 2bdeA1 GLN 381 HE22 -0.08 -0.00 -0.01 -0.04 7.69 7.56 2bdeA1 LEU 382 H -0.07 0.24 -0.50 -0.55 8.37 7.49 2bdeA1 LEU 382 HA -0.08 0.13 0.76 -0.75 4.35 4.41 2bdeA1 LEU 382 HB2 -0.02 0.15 0.12 -0.04 1.64 1.84 2bdeA1 LEU 382 HB3 -0.02 -0.02 0.00 -0.04 1.64 1.57 2bdeA1 LEU 382 HG -0.06 -0.02 0.02 -0.04 1.64 1.54 2bdeA1 LEU 382 HD13 -0.31 0.09 -0.07 -0.04 0.93 0.59 2bdeA1 LEU 382 HD23 0.06 0.01 0.03 -0.04 0.89 0.95 2bdeA1 GLN 383 H -0.03 0.30 -0.10 -0.55 8.47 8.10 2bdeA1 GLN 383 HA -0.01 0.05 0.49 -0.75 4.36 4.14 2bdeA1 GLN 383 HB2 0.01 0.15 0.22 -0.04 2.15 2.48 2bdeA1 GLN 383 HB3 -0.00 0.04 0.19 -0.04 2.02 2.20 2bdeA1 GLN 383 HG2 -0.00 -0.01 0.09 -0.04 2.40 2.45 2bdeA1 GLN 383 HG3 0.00 -0.03 0.13 -0.04 2.39 2.46 2bdeA1 GLN 383 HE21 0.01 -0.01 0.02 -0.04 6.97 6.95 2bdeA1 GLN 383 HE22 0.01 0.01 0.04 -0.04 7.69 7.71 2bdeA1 ILE 384 H -0.07 0.17 -0.63 -0.55 8.25 7.17 2bdeA1 ILE 384 HA -0.05 0.13 0.77 -0.75 4.18 4.29 2bdeA1 ILE 384 HB -0.11 0.16 0.05 -0.04 1.89 1.94 2bdeA1 ILE 384 HG12 -0.09 -0.06 -0.04 -0.04 1.49 1.26 2bdeA1 ILE 384 HG13 -0.06 -0.00 0.06 -0.04 1.21 1.16 2bdeA1 ILE 384 HG23 -0.17 -0.01 -0.10 -0.04 0.93 0.61 2bdeA1 ILE 384 HD13 -0.16 0.01 -0.04 -0.04 0.88 0.65 2bdeA1 SER 385 H -0.07 0.17 -0.23 -0.55 8.46 7.79 2bdeA1 SER 385 HA -0.05 0.07 0.49 -0.75 4.49 4.24 2bdeA1 SER 385 HB2 -0.07 0.12 0.20 -0.04 3.95 4.16 2bdeA1 SER 385 HB3 -0.05 0.05 0.19 -0.04 3.93 4.08 2bdeA1 THR 386 H -0.03 0.15 -0.62 -0.55 8.28 7.22 2bdeA1 THR 386 HA -0.02 0.13 0.61 -0.75 4.39 4.36 2bdeA1 THR 386 HB -0.01 0.06 0.08 -0.04 4.32 4.41 2bdeA1 THR 386 HG23 -0.00 -0.01 -0.09 -0.04 1.22 1.07 2bdeA1 VAL 387 H -0.02 0.30 -0.08 -0.55 8.24 7.89 2bdeA1 VAL 387 HA -0.01 0.05 0.44 -0.75 4.13 3.86 2bdeA1 VAL 387 HB -0.01 0.06 0.15 -0.04 2.12 2.29 2bdeA1 VAL 387 HG13 -0.02 0.00 0.09 -0.04 0.97 0.99 2bdeA1 VAL 387 HG23 -0.01 -0.01 -0.00 -0.04 0.95 0.88 2bdeA1 ASP 388 H -0.03 0.45 -0.33 -0.55 8.40 7.95 2bdeA1 ASP 388 HA -0.02 0.06 0.47 -0.75 4.63 4.40 2bdeA1 ASP 388 HB2 -0.04 0.16 0.12 -0.04 2.71 2.91 2bdeA1 ASP 388 HB3 -0.03 0.03 0.02 -0.04 2.70 2.67 2bdeA1 LEU 389 H -0.02 0.26 -0.59 -0.55 8.37 7.48 2bdeA1 LEU 389 HA -0.01 0.04 0.50 -0.75 4.35 4.12 2bdeA1 LEU 389 HB2 -0.01 0.19 0.21 -0.04 1.64 1.98 2bdeA1 LEU 389 HB3 -0.01 0.19 0.21 -0.04 1.64 1.98 2bdeA1 LEU 389 HG -0.01 -0.07 0.08 -0.04 1.64 1.61 2bdeA1 LEU 389 HD13 -0.01 -0.01 0.04 -0.04 0.93 0.91 2bdeA1 LEU 389 HD23 -0.00 -0.01 -0.18 -0.04 0.89 0.65 2bdeA1 GLN 390 H -0.01 0.37 -0.21 -0.55 8.47 8.07 2bdeA1 GLN 390 HA 0.00 0.03 0.48 -0.75 4.36 4.12 2bdeA1 GLN 390 HB2 -0.00 0.17 0.18 -0.04 2.15 2.46 2bdeA1 GLN 390 HB3 0.00 -0.04 0.05 -0.04 2.02 2.00 2bdeA1 GLN 390 HG2 -0.00 -0.05 0.03 -0.04 2.40 2.34 2bdeA1 GLN 390 HG3 -0.00 0.34 0.13 -0.04 2.39 2.82 2bdeA1 GLN 390 HE21 0.00 -0.01 -0.03 -0.04 6.97 6.89 2bdeA1 GLN 390 HE22 -0.00 -0.00 -0.06 -0.04 7.69 7.58 2bdeA1 ILE 391 H -0.00 0.50 -0.12 -0.55 8.25 8.08 2bdeA1 ILE 391 HA 0.01 0.01 0.41 -0.75 4.18 3.85 2bdeA1 ILE 391 HB -0.01 0.10 0.15 -0.04 1.89 2.10 2bdeA1 ILE 391 HG12 0.00 -0.03 0.11 -0.04 1.49 1.53 2bdeA1 ILE 391 HG13 -0.00 0.19 0.16 -0.04 1.21 1.52 2bdeA1 ILE 391 HG23 -0.00 -0.01 -0.09 -0.04 0.93 0.78 2bdeA1 ILE 391 HD13 -0.01 0.02 -0.01 -0.04 0.88 0.84 2bdeA1 SER 392 H -0.00 0.31 -0.54 -0.55 8.46 7.68 2bdeA1 SER 392 HA -0.00 0.02 0.42 -0.75 4.49 4.17 2bdeA1 SER 392 HB2 -0.01 0.08 0.15 -0.04 3.95 4.13 2bdeA1 SER 392 HB3 -0.01 0.23 0.18 -0.04 3.93 4.29 2bdeA1 ARG 393 H 0.00 0.42 -0.12 -0.55 8.46 8.21 2bdeA1 ARG 393 HA 0.01 0.03 0.47 -0.75 4.34 4.09 2bdeA1 ARG 393 HB2 0.01 0.14 0.21 -0.04 1.90 2.22 2bdeA1 ARG 393 HB3 0.01 -0.06 0.05 -0.04 1.80 1.76 2bdeA1 ARG 393 HG2 -0.00 -0.05 0.05 -0.04 1.67 1.63 2bdeA1 ARG 393 HG3 -0.00 0.19 0.14 -0.04 1.67 1.96 2bdeA1 ARG 393 HD2 0.00 -0.01 0.02 -0.04 3.22 3.20 2bdeA1 ARG 393 HD3 0.00 -0.04 0.02 -0.04 3.22 3.17 2bdeA1 LEU 394 H 0.01 0.65 -0.07 -0.55 8.37 8.42 2bdeA1 LEU 394 HA 0.04 0.00 0.45 -0.75 4.35 4.08 2bdeA1 LEU 394 HB2 0.02 0.09 0.15 -0.04 1.64 1.86 2bdeA1 LEU 394 HB3 0.03 -0.01 0.00 -0.04 1.64 1.62 2bdeA1 LEU 394 HG 0.02 0.15 -0.02 -0.04 1.64 1.75 2bdeA1 LEU 394 HD13 0.02 -0.03 -0.21 -0.04 0.93 0.67 2bdeA1 LEU 394 HD23 0.03 -0.01 0.00 -0.04 0.89 0.86 2bdeA1 LEU 395 H 0.02 0.62 -0.17 -0.55 8.37 8.29 2bdeA1 LEU 395 HA 0.05 -0.00 0.39 -0.75 4.35 4.03 2bdeA1 LEU 395 HB2 0.01 0.15 0.12 -0.04 1.64 1.88 2bdeA1 LEU 395 HB3 0.02 -0.07 0.04 -0.04 1.64 1.59 2bdeA1 LEU 395 HG 0.01 0.25 0.13 -0.04 1.64 1.99 2bdeA1 LEU 395 HD13 -0.00 -0.03 -0.03 -0.04 0.93 0.83 2bdeA1 LEU 395 HD23 0.02 -0.02 -0.01 -0.04 0.89 0.84 2bdeA1 GLN 396 H 0.02 0.29 -0.59 -0.55 8.47 7.65 2bdeA1 GLN 396 HA 0.02 0.02 0.48 -0.75 4.36 4.13 2bdeA1 GLN 396 HB2 0.01 0.14 0.20 -0.04 2.15 2.47 2bdeA1 GLN 396 HB3 0.01 0.15 0.20 -0.04 2.02 2.34 2bdeA1 GLN 396 HG2 -0.00 -0.03 -0.03 -0.04 2.40 2.29 2bdeA1 GLN 396 HG3 -0.00 -0.02 0.05 -0.04 2.39 2.38 2bdeA1 GLN 396 HE21 -0.01 -0.04 -0.01 -0.04 6.97 6.88 2bdeA1 GLN 396 HE22 -0.01 -0.00 -0.00 -0.04 7.69 7.64 2bdeA1 GLU 397 H 0.04 0.51 0.04 -0.55 8.60 8.64 2bdeA1 GLU 397 HA -0.01 0.00 0.40 -0.75 4.29 3.93 2bdeA1 GLU 397 HB2 0.10 0.10 0.13 -0.04 2.09 2.38 2bdeA1 GLU 397 HB3 0.07 -0.05 0.05 -0.04 1.99 2.02 2bdeA1 GLU 397 HG2 0.01 -0.05 0.05 -0.04 2.34 2.31 2bdeA1 GLU 397 HG3 0.03 0.28 0.11 -0.04 2.34 2.72 2bdeA1 GLN 398 H 0.12 0.51 -0.26 -0.55 8.47 8.30 2bdeA1 GLN 398 HA 0.42 0.02 0.42 -0.75 4.36 4.47 2bdeA1 GLN 398 HB2 0.14 0.00 0.03 -0.04 2.15 2.28 2bdeA1 GLN 398 HB3 0.14 0.14 0.06 -0.04 2.02 2.32 2bdeA1 GLN 398 HG2 0.37 -0.02 -0.15 -0.04 2.40 2.55 2bdeA1 GLN 398 HG3 0.20 -0.02 0.02 -0.04 2.39 2.55 2bdeA1 GLN 398 HE21 0.05 -0.04 -0.05 -0.04 6.97 6.89 2bdeA1 GLN 398 HE22 0.10 0.09 -0.08 -0.04 7.69 7.76 2bdeA1 ASN 399 H 0.12 0.39 -0.40 -0.55 8.53 8.09 2bdeA1 ASN 399 HA 0.27 -0.01 0.41 -0.75 4.76 4.68 2bdeA1 ASN 399 HB2 0.05 0.17 0.13 -0.04 2.88 3.20 2bdeA1 ASN 399 HB3 0.08 -0.05 -0.00 -0.04 2.79 2.77 2bdeA1 ASN 399 HD21 0.02 -0.09 -0.07 -0.04 7.03 6.85 2bdeA1 ASN 399 HD22 0.03 -0.04 0.09 -0.04 7.74 7.77 2bdeA1 SER 400 H 0.00 0.34 -0.25 -0.55 8.46 8.01 2bdeA1 SER 400 HA -0.05 0.02 0.36 -0.75 4.49 4.06 2bdeA1 SER 400 HB2 -0.22 -0.08 0.09 -0.04 3.95 3.70 2bdeA1 SER 400 HB3 -0.12 -0.04 0.13 -0.04 3.93 3.86 2bdeA1 PHE 401 H 0.05 0.28 -0.69 -0.55 8.34 7.44 2bdeA1 PHE 401 HA -0.16 0.04 0.51 -0.75 4.62 4.25 2bdeA1 PHE 401 HB2 -0.41 0.25 0.07 -0.04 3.15 3.02 2bdeA1 PHE 401 HB3 -0.58 -0.05 0.09 -0.04 3.06 2.48 2bdeA1 PHE 401 HD2 -0.09 0.01 0.05 -0.04 7.28 7.21 2bdeA1 PHE 401 HE2 -0.04 -0.07 -0.06 -0.04 7.38 7.18 2bdeA1 PHE 401 HZ -0.03 -0.06 -0.02 -0.04 7.32 7.18 2bdeA1 TYR 402 H 0.13 0.70 -0.36 -0.55 8.29 8.21 2bdeA1 TYR 402 HA 0.09 0.12 0.85 -0.75 4.56 4.87 2bdeA1 TYR 402 HB2 0.08 0.09 -0.07 -0.04 3.06 3.12 2bdeA1 TYR 402 HB3 0.08 -0.17 -0.10 -0.04 2.98 2.74 2bdeA1 TYR 402 HD2 0.10 0.03 -0.03 -0.04 7.15 7.21 2bdeA1 TYR 402 HE2 0.06 0.00 -0.07 -0.04 6.85 6.80 2bdeA1 ASN 403 H 0.22 0.08 0.00 -0.55 8.53 8.29 2bdeA1 ASN 403 HA 0.10 0.09 0.38 -0.75 4.76 4.57 2bdeA1 ASN 403 HB2 0.11 -0.01 0.11 -0.04 2.88 3.05 2bdeA1 ASN 403 HB3 0.15 0.12 0.11 -0.04 2.79 3.13 2bdeA1 ASN 403 HD21 0.08 0.49 0.06 -0.04 7.03 7.61 2bdeA1 ASN 403 HD22 0.04 -0.07 0.03 -0.04 7.74 7.70 2bdeA1 PRO 404 HA 0.03 0.13 0.35 -0.51 4.44 4.44 2bdeA1 PRO 404 HB2 -0.01 -0.00 -0.00 -0.04 2.28 2.22 2bdeA1 PRO 404 HB3 0.00 0.08 0.12 -0.04 2.02 2.19 2bdeA1 PRO 404 HG2 -0.00 -0.03 0.03 -0.04 2.03 1.98 2bdeA1 PRO 404 HG3 0.00 0.02 0.05 -0.04 2.03 2.07 2bdeA1 PRO 404 HD2 0.05 -0.02 0.21 -0.04 3.68 3.88 2bdeA1 PRO 404 HD3 0.04 0.26 0.22 -0.04 3.65 4.13 2bdeA1 LYS 405 H 0.00 0.04 -0.34 -0.55 8.42 7.57 2bdeA1 LYS 405 HA -0.22 0.18 0.71 -0.75 4.32 4.24 2bdeA1 LYS 405 HB2 -0.18 -0.04 -0.02 -0.04 1.87 1.59 2bdeA1 LYS 405 HB3 -0.14 0.03 -0.04 -0.04 1.79 1.61 2bdeA1 LYS 405 HG2 -2.03 -0.01 -0.18 -0.04 1.46 -0.80 2bdeA1 LYS 405 HG3 -0.71 -0.02 0.02 -0.04 1.46 0.70 2bdeA1 LYS 405 HD2 -0.22 -0.07 -0.01 -0.04 1.69 1.35 2bdeA1 LYS 405 HD3 0.05 0.17 -0.03 -0.04 1.68 1.82 2bdeA1 LYS 405 HE2 -1.19 -0.06 -0.07 -0.04 2.99 1.63 2bdeA1 LYS 405 HE3 -0.88 0.00 -0.02 -0.04 2.99 2.05 2bdeA1 TRP 406 H 0.16 0.04 -0.16 -0.55 7.97 7.47 2bdeA1 TRP 406 HA -0.02 0.23 0.88 -0.75 4.62 4.96 2bdeA1 TRP 406 HB2 -0.08 -0.00 -0.11 -0.04 3.23 3.00 2bdeA1 TRP 406 HB3 -0.07 -0.01 0.04 -0.04 3.23 3.15 2bdeA1 TRP 406 HD1 -0.15 0.01 -0.30 -0.04 7.22 6.74 2bdeA1 TRP 406 HE1 -0.26 0.48 -0.09 -0.04 10.20 10.28 2bdeA1 TRP 406 HE3 -0.04 -0.00 -0.04 -0.04 7.59 7.47 2bdeA1 TRP 406 HZ2 -0.32 0.07 -0.09 -0.04 7.44 7.06 2bdeA1 TRP 406 HZ3 0.04 -0.10 -0.09 -0.04 7.13 6.94 2bdeA1 TRP 406 HH2 -0.03 0.10 -0.22 -0.04 7.19 7.00 2bdeA1 GLU 407 H 0.11 0.54 0.00 -0.55 8.60 8.71 2bdeA1 GLU 407 HA 0.09 0.06 0.23 -0.75 4.29 3.92 2bdeA1 GLU 407 HB2 0.05 0.03 -0.68 -0.04 2.09 1.45 2bdeA1 GLU 407 HB3 -0.01 -0.00 0.22 -0.04 1.99 2.15 2bdeA1 GLU 407 HG2 0.03 0.06 -0.07 -0.04 2.34 2.32 2bdeA1 GLU 407 HG3 -0.01 -0.03 -0.07 -0.04 2.34 2.19 2bdeA1 ARG 408 H -0.16 0.10 0.14 -0.55 8.46 7.99 2bdeA1 ARG 408 HA 0.04 0.06 0.58 -0.75 4.34 4.26 2bdeA1 ARG 408 HB2 -0.02 -0.19 0.03 -0.04 1.90 1.67 2bdeA1 ARG 408 HB3 -0.18 0.06 0.11 -0.04 1.80 1.74 2bdeA1 ARG 408 HG2 -0.53 0.01 0.11 -0.04 1.67 1.22 2bdeA1 ARG 408 HG3 -0.17 0.03 0.07 -0.04 1.67 1.55 2bdeA1 ARG 408 HD2 -0.16 -0.04 -0.05 -0.04 3.22 2.93 2bdeA1 ARG 408 HD3 -0.51 0.02 -0.02 -0.04 3.22 2.68 2bdeA1 VAL 409 H 0.08 0.07 0.18 -0.55 8.24 8.01 2bdeA1 VAL 409 HA -0.09 0.26 0.49 -0.75 4.13 4.04 2bdeA1 VAL 409 HB 0.07 -0.05 0.12 -0.04 2.12 2.22 2bdeA1 VAL 409 HG13 -0.51 0.03 -0.21 -0.04 0.97 0.24 2bdeA1 VAL 409 HG23 -0.12 0.02 0.08 -0.04 0.95 0.89 2bdeA1 PHE 410 H 0.31 0.08 -0.02 -0.55 8.34 8.15 2bdeA1 PHE 410 HA 0.06 0.05 0.63 -0.75 4.62 4.61 2bdeA1 PHE 410 HB2 -0.02 0.04 0.03 -0.04 3.15 3.15 2bdeA1 PHE 410 HB3 -0.04 0.04 0.10 -0.04 3.06 3.13 2bdeA1 PHE 410 HD2 -0.04 -0.04 0.02 -0.04 7.28 7.17 2bdeA1 PHE 410 HE2 -0.14 -0.00 -0.08 -0.04 7.38 7.12 2bdeA1 PHE 410 HZ 0.10 0.00 -0.07 -0.04 7.32 7.31 2bdeA1 ARG 411 H 0.04 0.17 -0.52 -0.55 8.46 7.60 2bdeA1 ARG 411 HA 0.02 0.17 0.98 -0.75 4.34 4.75 2bdeA1 ARG 411 HB2 -0.06 -0.12 -0.00 -0.04 1.90 1.68 2bdeA1 ARG 411 HB3 -0.04 0.26 -0.10 -0.04 1.80 1.87 2bdeA1 ARG 411 HG2 0.02 -0.19 -0.37 -0.04 1.67 1.09 2bdeA1 ARG 411 HG3 -0.06 0.01 -0.10 -0.04 1.67 1.48 2bdeA1 ARG 411 HD2 -0.02 0.23 -0.16 -0.04 3.22 3.22 2bdeA1 ARG 411 HD3 0.00 -0.02 -0.25 -0.04 3.22 2.91 2bdeA1 ALA 412 H -0.01 0.78 -0.20 -0.55 8.40 8.42 2bdeA1 ALA 412 HA 0.00 0.20 0.69 -0.75 4.34 4.48 2bdeA1 ALA 412 HB3 -0.01 -0.01 -0.07 -0.04 1.41 1.27 2bdeA1 GLY 413 H -0.03 0.20 -0.26 -0.55 8.43 7.80 2bdeA1 GLY 413 HA2 -0.04 0.05 0.24 -0.51 4.01 3.76 2bdeA1 GLY 413 HA3 -0.04 0.06 0.70 -0.51 4.01 4.22 2bdeA1 ALA 414 H -0.03 0.09 0.15 -0.55 8.40 8.06 2bdeA1 ALA 414 HA -0.02 0.12 0.48 -0.75 4.34 4.16 2bdeA1 ALA 414 HB3 -0.02 -0.01 0.08 -0.04 1.41 1.42 2bdeA1 GLU 415 H -0.03 0.03 -0.03 -0.55 8.60 8.03 2bdeA1 GLU 415 HA -0.03 0.14 0.54 -0.75 4.29 4.19 2bdeA1 GLU 415 HB2 -0.08 0.00 0.11 -0.04 2.09 2.07 2bdeA1 GLU 415 HB3 -0.04 0.01 0.09 -0.04 1.99 2.01 2bdeA1 GLU 415 HG2 -0.03 -0.08 0.12 -0.04 2.34 2.31 2bdeA1 GLU 415 HG3 -0.04 0.12 0.01 -0.04 2.34 2.39 2bdeA1 GLU 416 H -0.05 0.08 0.14 -0.55 8.60 8.23 2bdeA1 GLU 416 HA 0.01 0.25 0.58 -0.75 4.29 4.37 2bdeA1 GLU 416 HB2 0.00 0.01 0.08 -0.04 2.09 2.13 2bdeA1 GLU 416 HB3 0.00 0.07 0.13 -0.04 1.99 2.15 2bdeA1 GLU 416 HG2 -0.09 -0.15 0.03 -0.04 2.34 2.08 2bdeA1 GLU 416 HG3 -0.04 0.05 -0.05 -0.04 2.34 2.26 2bdeA1 SER 417 H 0.02 0.48 -0.04 -0.55 8.46 8.38 2bdeA1 SER 417 HA 0.01 0.14 0.50 -0.75 4.49 4.37 2bdeA1 SER 417 HB2 0.02 0.08 0.01 -0.04 3.95 4.02 2bdeA1 SER 417 HB3 0.01 0.09 -0.63 -0.04 3.93 3.36 2bdeA1 TYR 418 H 0.12 0.71 0.08 -0.55 8.29 8.65 2bdeA1 TYR 418 HA -0.04 0.10 0.22 -0.75 4.56 4.09 2bdeA1 TYR 418 HB2 -0.07 0.06 -0.05 -0.04 3.06 2.96 2bdeA1 TYR 418 HB3 -0.03 0.04 0.11 -0.04 2.98 3.06 2bdeA1 TYR 418 HD2 -0.09 0.09 -0.05 -0.04 7.15 7.05 2bdeA1 TYR 418 HE2 -0.13 0.08 -0.01 -0.04 6.85 6.76 2bdeA1 PHE 419 H 0.11 0.24 -0.14 -0.55 8.34 7.99 2bdeA1 PHE 419 HA -0.29 0.04 0.42 -0.75 4.62 4.04 2bdeA1 PHE 419 HB2 -0.20 0.03 0.14 -0.04 3.15 3.08 2bdeA1 PHE 419 HB3 -0.33 0.18 0.04 -0.04 3.06 2.91 2bdeA1 PHE 419 HD2 -0.61 0.04 -0.13 -0.04 7.28 6.53 2bdeA1 PHE 419 HE2 -0.42 -0.03 -0.07 -0.04 7.38 6.82 2bdeA1 PHE 419 HZ -0.21 0.03 -0.06 -0.04 7.32 7.04 2bdeA1 ALA 420 H -0.11 0.15 -0.33 -0.55 8.40 7.56 2bdeA1 ALA 420 HA -0.25 0.02 0.37 -0.75 4.34 3.73 2bdeA1 ALA 420 HB3 0.05 0.04 0.14 -0.04 1.41 1.60 2bdeA1 TYR 421 H -0.07 0.42 -0.37 -0.55 8.29 7.72 2bdeA1 TYR 421 HA -0.16 0.05 0.48 -0.75 4.56 4.17 2bdeA1 TYR 421 HB2 -0.14 -0.05 0.07 -0.04 3.06 2.90 2bdeA1 TYR 421 HB3 -0.24 0.15 0.18 -0.04 2.98 3.03 2bdeA1 TYR 421 HD2 -0.33 0.04 -0.01 -0.04 7.15 6.81 2bdeA1 TYR 421 HE2 -0.07 -0.04 -0.04 -0.04 6.85 6.66 2bdeA1 GLN 422 H -0.36 0.42 -0.04 -0.55 8.47 7.95 2bdeA1 GLN 422 HA -0.54 0.01 0.37 -0.75 4.36 3.44 2bdeA1 GLN 422 HB2 -0.50 0.09 0.18 -0.04 2.15 1.88 2bdeA1 GLN 422 HB3 -0.31 -0.09 0.04 -0.04 2.02 1.63 2bdeA1 GLN 422 HG2 -0.27 -0.04 0.06 -0.04 2.40 2.11 2bdeA1 GLN 422 HG3 -0.67 0.22 0.06 -0.04 2.39 1.97 2bdeA1 GLN 422 HE21 0.05 0.05 0.14 -0.04 6.97 7.16 2bdeA1 GLN 422 HE22 -0.03 -0.06 0.08 -0.04 7.69 7.64 2bdeA1 VAL 423 H -0.64 0.50 -0.23 -0.55 8.24 7.32 2bdeA1 VAL 423 HA -0.29 -0.03 0.36 -0.75 4.13 3.41 2bdeA1 VAL 423 HB -0.48 0.13 0.09 -0.04 2.12 1.81 2bdeA1 VAL 423 HG13 -0.66 0.01 -0.21 -0.04 0.97 0.06 2bdeA1 VAL 423 HG23 -0.93 0.00 -0.04 -0.04 0.95 -0.05 2bdeA1 ASP 424 H -0.32 0.41 -0.15 -0.55 8.40 7.79 2bdeA1 ASP 424 HA -0.16 0.06 0.32 -0.75 4.63 4.10 2bdeA1 ASP 424 HB2 -0.15 0.02 0.14 -0.04 2.71 2.68 2bdeA1 ASP 424 HB3 -0.23 0.03 0.16 -0.04 2.70 2.62 2bdeA1 ARG 425 H -0.40 0.45 -0.25 -0.55 8.46 7.70 2bdeA1 ARG 425 HA -0.16 0.08 0.48 -0.75 4.34 3.98 2bdeA1 ARG 425 HB2 -0.61 -0.02 0.05 -0.04 1.90 1.28 2bdeA1 ARG 425 HB3 -0.40 -0.02 0.06 -0.04 1.80 1.39 2bdeA1 ARG 425 HG2 -0.09 0.04 -0.13 -0.04 1.67 1.45 2bdeA1 ARG 425 HG3 -0.11 -0.01 -0.01 -0.04 1.67 1.49 2bdeA1 ARG 425 HD2 -0.29 -0.00 -0.06 -0.04 3.22 2.82 2bdeA1 ARG 425 HD3 -0.04 -0.11 -0.13 -0.04 3.22 2.90 2bdeA1 PHE 426 H -0.08 0.51 -0.07 -0.55 8.34 8.15 2bdeA1 PHE 426 HA -0.11 0.12 0.61 -0.75 4.62 4.49 2bdeA1 PHE 426 HB2 -0.14 -0.16 0.04 -0.04 3.15 2.85 2bdeA1 PHE 426 HB3 -0.18 0.07 0.10 -0.04 3.06 3.01 2bdeA1 PHE 426 HD2 -0.07 -0.03 -0.20 -0.04 7.28 6.94 2bdeA1 PHE 426 HE2 -0.03 0.01 -0.20 -0.04 7.38 7.12 2bdeA1 PHE 426 HZ 0.04 0.01 -0.12 -0.04 7.32 7.22 2bdeA1 ALA 427 H -0.03 0.62 0.04 -0.55 8.40 8.49 2bdeA1 ALA 427 HA -0.27 0.37 0.90 -0.75 4.34 4.59 2bdeA1 ALA 427 HB3 0.06 0.00 -0.03 -0.04 1.41 1.40 2bdeA1 CYS 428 H -0.12 0.59 0.40 -0.55 8.50 8.82 2bdeA1 CYS 428 HA -0.05 0.10 0.61 -0.75 4.58 4.50 2bdeA1 CYS 428 HB2 -0.05 0.09 0.09 -0.04 2.97 3.05 2bdeA1 CYS 428 HB3 -0.08 0.01 0.11 -0.04 2.97 2.98 2bdeA1 ILE 429 H -0.04 0.19 0.12 -0.55 8.25 7.97 2bdeA1 ILE 429 HA -0.04 0.27 0.83 -0.75 4.18 4.49 2bdeA1 ILE 429 HB -0.19 -0.02 -0.22 -0.04 1.89 1.42 2bdeA1 ILE 429 HG12 -0.86 -0.02 -0.12 -0.04 1.49 0.44 2bdeA1 ILE 429 HG13 -0.36 0.11 -0.10 -0.04 1.21 0.82 2bdeA1 ILE 429 HG23 -0.26 -0.03 -0.18 -0.04 0.93 0.43 2bdeA1 ILE 429 HD13 -0.19 0.06 -0.07 -0.04 0.88 0.65 2bdeA1 TYR 430 H -0.11 0.73 0.20 -0.55 8.29 8.56 2bdeA1 TYR 430 HA -0.02 0.29 0.58 -0.75 4.56 4.66 2bdeA1 TYR 430 HB2 0.07 -0.01 0.10 -0.04 3.06 3.18 2bdeA1 TYR 430 HB3 0.02 0.02 -0.17 -0.04 2.98 2.81 2bdeA1 TYR 430 HD2 0.06 -0.01 -0.19 -0.04 7.15 6.98 2bdeA1 TYR 430 HE2 -0.21 0.01 -0.18 -0.04 6.85 6.43 2bdeA1 GLU 432 HA 0.14 0.10 0.22 -0.75 4.29 3.99 2bdeA1 GLU 432 HB2 0.13 0.01 0.04 -0.04 2.09 2.22 2bdeA1 GLU 432 HB3 0.08 0.02 0.11 -0.04 1.99 2.16 2bdeA1 GLU 432 HG2 0.06 -0.02 -0.36 -0.04 2.34 1.98 2bdeA1 GLU 432 HG3 0.09 -0.03 0.08 -0.04 2.34 2.43 2bdeA1 LYS 433 H 0.03 0.32 0.14 -0.55 8.42 8.35 2bdeA1 LYS 433 HA 0.03 0.15 0.69 -0.75 4.32 4.44 2bdeA1 LYS 433 HB2 0.01 -0.05 0.05 -0.04 1.87 1.84 2bdeA1 LYS 433 HB3 0.03 0.10 -0.08 -0.04 1.79 1.80 2bdeA1 LYS 433 HG2 0.02 0.05 -0.06 -0.04 1.46 1.43 2bdeA1 LYS 433 HG3 -0.01 -0.16 -0.04 -0.04 1.46 1.21 2bdeA1 LYS 433 HD2 -0.01 -0.04 -0.05 -0.04 1.69 1.54 2bdeA1 LYS 433 HD3 0.01 0.03 -0.05 -0.04 1.68 1.63 2bdeA1 LYS 433 HE2 -0.02 -0.02 -0.07 -0.04 2.99 2.84 2bdeA1 LYS 433 HE3 -0.02 0.01 -0.05 -0.04 2.99 2.89 2bdeA1 LEU 434 H -0.01 0.29 0.11 -0.55 8.37 8.22 2bdeA1 LEU 434 HA -0.06 0.07 0.26 -0.75 4.35 3.87 2bdeA1 LEU 434 HB2 -0.05 0.05 0.01 -0.04 1.64 1.61 2bdeA1 LEU 434 HB3 -0.04 0.03 0.08 -0.04 1.64 1.66 2bdeA1 LEU 434 HG -0.09 -0.02 -0.35 -0.04 1.64 1.15 2bdeA1 LEU 434 HD13 -0.14 0.00 -0.08 -0.04 0.93 0.67 2bdeA1 LEU 434 HD23 -0.06 0.01 -0.13 -0.04 0.89 0.68 2bdeA1 SER 435 H -0.03 0.06 -0.32 -0.55 8.46 7.62 2bdeA1 SER 435 HA -0.05 0.08 0.25 -0.75 4.49 4.02 2bdeA1 SER 435 HB2 -0.05 -0.03 -0.01 -0.04 3.95 3.83 2bdeA1 SER 435 HB3 -0.04 0.02 -0.08 -0.04 3.93 3.79 2bdeA1 ASP 436 H -0.02 0.43 -0.28 -0.55 8.40 7.98 2bdeA1 ASP 436 HA -0.03 0.01 0.30 -0.75 4.63 4.16 2bdeA1 ASP 436 HB2 -0.04 0.07 -0.01 -0.04 2.71 2.68 2bdeA1 ASP 436 HB3 -0.05 -0.04 -0.15 -0.04 2.70 2.42 2bdeA1 LEU 437 H -0.02 0.25 -0.22 -0.55 8.37 7.83 2bdeA1 LEU 437 HA 0.12 0.03 0.31 -0.75 4.35 4.06 2bdeA1 LEU 437 HB2 -0.09 -0.09 -0.02 -0.04 1.64 1.40 2bdeA1 LEU 437 HB3 -0.10 0.07 0.03 -0.04 1.64 1.60 2bdeA1 LEU 437 HG -0.13 -0.06 -0.14 -0.04 1.64 1.28 2bdeA1 LEU 437 HD13 -0.14 0.02 -0.32 -0.04 0.93 0.45 2bdeA1 LEU 437 HD23 0.03 0.00 -0.08 -0.04 0.89 0.80 2bdeA1 LEU 438 H -0.04 0.27 -0.17 -0.55 8.37 7.88 2bdeA1 LEU 438 HA 0.10 0.13 0.30 -0.75 4.35 4.13 2bdeA1 LEU 438 HB2 -0.02 0.01 0.00 -0.04 1.64 1.60 2bdeA1 LEU 438 HB3 0.03 -0.07 0.04 -0.04 1.64 1.60 2bdeA1 LEU 438 HG -0.16 0.07 -0.11 -0.04 1.64 1.40 2bdeA1 LEU 438 HD13 -0.09 -0.07 -0.10 -0.04 0.93 0.63 2bdeA1 LEU 438 HD23 -0.68 0.02 -0.19 -0.04 0.89 -0.00 2bdeA1 GLU 439 H 0.07 0.29 -0.53 -0.55 8.60 7.88 2bdeA1 GLU 439 HA -0.01 -0.04 0.39 -0.75 4.29 3.88 2bdeA1 GLU 439 HB2 -0.06 -0.09 0.05 -0.04 2.09 1.95 2bdeA1 GLU 439 HB3 -0.07 0.25 0.12 -0.04 1.99 2.25 2bdeA1 GLU 439 HG2 -0.27 0.01 -0.17 -0.04 2.34 1.87 2bdeA1 GLU 439 HG3 -0.13 -0.05 0.03 -0.04 2.34 2.16 2bdeA1 HIS 440 H 0.30 0.33 -0.37 -0.55 8.41 8.13 2bdeA1 HIS 440 HA 0.02 -0.02 0.49 -0.75 4.63 4.37 2bdeA1 HIS 440 HB2 0.24 0.22 0.00 -0.04 3.26 3.69 2bdeA1 HIS 440 HB3 0.02 -0.05 0.09 -0.04 3.20 3.22 2bdeA1 HIS 440 HD2 0.02 -0.02 0.03 -0.04 6.97 6.96 2bdeA1 HIS 440 HE1 -0.16 -0.19 -0.04 -0.04 7.75 7.32 2bdeA1 SER 441 H 0.06 -0.00 0.14 -0.55 8.46 8.11 2bdeA1 SER 441 HA -0.14 0.14 0.54 -0.75 4.49 4.28 2bdeA1 SER 441 HB2 -0.05 -0.05 0.12 -0.04 3.95 3.93 2bdeA1 SER 441 HB3 -0.07 -0.08 0.22 -0.04 3.93 3.96 2bdeA1 PRO 442 HA -0.92 0.07 0.16 -0.51 4.44 3.24 2bdeA1 PRO 442 HB2 -0.78 0.09 0.12 -0.04 2.28 1.67 2bdeA1 PRO 442 HB3 -2.34 -0.03 0.05 -0.04 2.02 -0.34 2bdeA1 PRO 442 HG2 -2.05 -0.00 0.06 -0.04 2.03 0.00 2bdeA1 PRO 442 HG3 -1.95 0.09 -0.05 -0.04 2.03 0.07 2bdeA1 PRO 442 HD2 -0.86 -0.03 0.21 -0.04 3.68 2.96 2bdeA1 PRO 442 HD3 -0.96 0.24 0.13 -0.04 3.65 3.02 2bdeA1 THR 444 HA -0.13 -0.16 0.29 -0.75 4.39 3.64 2bdeA1 THR 444 HB -0.41 0.06 -0.03 -0.04 4.32 3.90 2bdeA1 THR 444 HG23 -0.88 -0.05 -0.22 -0.04 1.22 0.03 2bdeA1 TYR 445 H -0.07 0.09 0.09 -0.55 8.29 7.84 2bdeA1 TYR 445 HA -0.07 0.20 1.01 -0.75 4.56 4.95 2bdeA1 TYR 445 HB2 -0.06 0.03 0.04 -0.04 3.06 3.02 2bdeA1 TYR 445 HB3 -0.08 -0.07 0.19 -0.04 2.98 2.98 2bdeA1 TYR 445 HD2 -0.02 -0.00 -0.21 -0.04 7.15 6.88 2bdeA1 TYR 445 HE2 0.00 -0.03 -0.10 -0.04 6.85 6.68 2bdeA1 PHE 446 H -0.06 0.60 0.21 -0.55 8.34 8.54 2bdeA1 PHE 446 HA -0.03 0.02 0.63 -0.75 4.62 4.48 2bdeA1 PHE 446 HB2 -0.13 0.13 0.22 -0.04 3.15 3.33 2bdeA1 PHE 446 HB3 -0.09 -0.01 -0.04 -0.04 3.06 2.87 2bdeA1 PHE 446 HD2 -0.11 0.07 -0.03 -0.04 7.28 7.16 2bdeA1 PHE 446 HE2 -0.26 0.01 -0.08 -0.04 7.38 7.02 2bdeA1 PHE 446 HZ -0.48 0.02 -0.06 -0.04 7.32 6.76 2bdeA1 ARG 447 H 0.12 0.18 0.22 -0.55 8.46 8.42 2bdeA1 ARG 447 HA 0.11 0.09 0.81 -0.75 4.34 4.60 2bdeA1 ARG 447 HB2 0.07 -0.01 -0.02 -0.04 1.90 1.90 2bdeA1 ARG 447 HB3 0.11 -0.01 0.06 -0.04 1.80 1.91 2bdeA1 ARG 447 HG2 0.48 0.00 -0.37 -0.04 1.67 1.73 2bdeA1 ARG 447 HG3 0.15 0.07 0.01 -0.04 1.67 1.86 2bdeA1 ARG 447 HD2 -0.04 0.00 -0.04 -0.04 3.22 3.10 2bdeA1 ARG 447 HD3 0.04 -0.02 -0.02 -0.04 3.22 3.18 2bdeA1 ALA 448 H 0.05 0.10 0.06 -0.55 8.40 8.07 2bdeA1 ALA 448 HA 0.03 0.20 0.80 -0.75 4.34 4.61 2bdeA1 ALA 448 HB3 0.03 0.01 -0.24 -0.04 1.41 1.16 2bdeA1 ASN 449 H 0.02 0.19 0.12 -0.55 8.53 8.31 2bdeA1 ASN 449 HA 0.01 0.03 0.54 -0.75 4.76 4.59 2bdeA1 ASN 449 HB2 0.01 0.04 0.04 -0.04 2.88 2.93 2bdeA1 ASN 449 HB3 0.01 0.02 0.06 -0.04 2.79 2.83 2bdeA1 ASN 449 HD21 0.01 -0.01 0.05 -0.04 7.03 7.05 2bdeA1 ASN 449 HD22 0.02 0.04 0.07 -0.04 7.74 7.83 2bdeA1 ARG 450 H 0.01 0.07 0.13 -0.55 8.46 8.12 2bdeA1 ARG 450 HA 0.01 0.04 0.39 -0.75 4.34 4.02 2bdeA1 ARG 450 HB2 0.00 0.00 0.11 -0.04 1.90 1.97 2bdeA1 ARG 450 HB3 -0.00 -0.06 -0.09 -0.04 1.80 1.60 2bdeA1 ARG 450 HG2 0.01 0.07 0.03 -0.04 1.67 1.73 2bdeA1 ARG 450 HG3 0.01 0.01 0.04 -0.04 1.67 1.69 2bdeA1 ARG 450 HD2 0.01 -0.07 0.05 -0.04 3.22 3.16 2bdeA1 ARG 450 HD3 0.01 0.03 0.02 -0.04 3.22 3.24 2bdeA1 ARG 451 H 0.00 0.05 0.15 -0.55 8.46 8.11 2bdeA1 ARG 451 HA 0.00 0.15 0.43 -0.75 4.34 4.17 2bdeA1 ARG 451 HB2 0.00 0.04 0.15 -0.04 1.90 2.05 2bdeA1 ARG 451 HB3 -0.00 -0.17 0.07 -0.04 1.80 1.66 2bdeA1 ARG 451 HG2 0.00 0.05 0.02 -0.04 1.67 1.71 2bdeA1 ARG 451 HG3 0.01 -0.03 -0.02 -0.04 1.67 1.59 2bdeA1 ARG 451 HD2 -0.01 -0.08 -0.34 -0.04 3.22 2.75 2bdeA1 ARG 451 HD3 -0.01 0.11 -0.21 -0.04 3.22 3.08 2bdeA1 LEU 452 H -0.02 -0.04 -0.04 -0.55 8.37 7.73 2bdeA1 LEU 452 HA -0.04 -0.10 0.32 -0.75 4.35 3.77 2bdeA1 LEU 452 HB2 -0.02 0.06 -0.41 -0.04 1.64 1.23 2bdeA1 LEU 452 HB3 -0.02 0.11 0.32 -0.04 1.64 2.01 2bdeA1 LEU 452 HG -0.04 -0.03 -0.14 -0.04 1.64 1.40 2bdeA1 LEU 452 HD13 -0.01 -0.01 -0.13 -0.04 0.93 0.73 2bdeA1 LEU 452 HD23 -0.02 -0.00 -0.13 -0.04 0.89 0.70 2bdeA1 LEU 453 H -0.13 0.05 0.09 -0.55 8.37 7.83 2bdeA1 LEU 453 HA -0.08 0.19 0.58 -0.75 4.35 4.29 2bdeA1 LEU 453 HB2 -0.59 -0.02 0.02 -0.04 1.64 1.01 2bdeA1 LEU 453 HB3 -0.27 -0.04 0.09 -0.04 1.64 1.39 2bdeA1 LEU 453 HG -0.09 -0.09 0.01 -0.04 1.64 1.43 2bdeA1 LEU 453 HD13 0.00 0.02 -0.00 -0.04 0.93 0.91 2bdeA1 LEU 453 HD23 -0.01 0.04 -0.07 -0.04 0.89 0.81 2bdeA1 ALA 454 H -0.06 0.13 0.15 -0.55 8.40 8.07 2bdeA1 ALA 454 HA -0.03 0.15 0.36 -0.75 4.34 4.06 2bdeA1 ALA 454 HB3 0.03 0.00 0.10 -0.04 1.41 1.50 2bdeA1 HIS 455 H -0.20 -0.01 -0.23 -0.55 8.41 7.43 2bdeA1 HIS 455 HA 0.01 0.18 0.53 -0.75 4.63 4.59 2bdeA1 HIS 455 HB2 0.01 0.02 0.12 -0.04 3.26 3.38 2bdeA1 HIS 455 HB3 0.01 -0.02 0.04 -0.04 3.20 3.19 2bdeA1 HIS 455 HD2 0.01 -0.02 -0.00 -0.04 6.97 6.92 2bdeA1 HIS 455 HE1 0.01 0.01 -0.06 -0.04 7.75 7.66 2bdeA1 ASP 456 H -0.19 0.58 -0.58 -0.55 8.40 7.66 2bdeA1 ASP 456 HA -0.01 0.05 0.64 -0.75 4.63 4.56 2bdeA1 ASP 456 HB2 -0.12 0.29 0.06 -0.04 2.71 2.90 2bdeA1 ASP 456 HB3 -0.05 0.06 -0.13 -0.04 2.70 2.54 2bdeA1 ILE 457 H 0.01 0.11 0.14 -0.55 8.25 7.97 2bdeA1 ILE 457 HA 0.01 0.16 0.75 -0.75 4.18 4.34 2bdeA1 ILE 457 HB 0.01 -0.05 0.10 -0.04 1.89 1.92 2bdeA1 ILE 457 HG12 0.02 0.05 -0.08 -0.04 1.49 1.45 2bdeA1 ILE 457 HG13 0.03 -0.00 -0.03 -0.04 1.21 1.18 2bdeA1 ILE 457 HG23 0.01 0.02 -0.10 -0.04 0.93 0.82 2bdeA1 ILE 457 HD13 0.02 -0.01 -0.00 -0.04 0.88 0.85 2bdeA1 ASP 458 H -0.00 0.17 0.13 -0.55 8.40 8.16 2bdeA1 ASP 458 HA -0.00 0.13 0.73 -0.75 4.63 4.73 2bdeA1 ASP 458 HB2 -0.01 0.07 -0.00 -0.04 2.71 2.73 2bdeA1 ASP 458 HB3 -0.00 -0.01 0.03 -0.04 2.70 2.68 2bdeA1 ILE 459 H -0.00 0.18 0.05 -0.55 8.25 7.93 2bdeA1 ILE 459 HA 0.00 0.26 0.72 -0.75 4.18 4.41 2bdeA1 ILE 459 HB 0.00 0.02 0.05 -0.04 1.89 1.92 2bdeA1 ILE 459 HG12 0.00 -0.01 0.08 -0.04 1.49 1.52 2bdeA1 ILE 459 HG13 -0.00 0.01 0.07 -0.04 1.21 1.25 2bdeA1 ILE 459 HG23 0.00 0.02 -0.12 -0.04 0.93 0.79 2bdeA1 ILE 459 HD13 0.00 0.01 0.01 -0.04 0.88 0.86