============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 47 rings ring int. center anis. iso. TYR 5 0.840 86.092 -10.618 112.205 -99.200 -91.000 HIS 8 0.900 93.389 -17.989 118.134 -99.200 -91.000 TRP 19 1.040 87.035 -24.320 115.205 -99.200 -91.000 TRP6 19 1.020 85.899 -25.675 113.632 -99.200 -91.000 PHE 28 1.000 81.998 -16.568 114.023 -99.200 -91.000 TYR 29 0.840 80.953 -14.576 105.067 -99.200 -91.000 TRP 43 1.040 74.760 16.882 139.080 -99.200 -91.000 TRP6 43 1.020 73.135 18.314 140.026 -99.200 -91.000 PHE 63 1.000 81.189 -12.081 114.447 -99.200 -91.000 PHE 68 1.000 81.267 -20.637 102.848 -99.200 -91.000 TYR 76 0.840 72.602 -32.489 109.372 -99.200 -91.000 PHE 82 1.000 82.392 -22.117 115.019 -99.200 -91.000 PHE 91 1.000 88.031 -16.882 128.492 -99.200 -91.000 TYR 96 0.840 88.359 -6.129 113.770 -99.200 -91.000 PHE 101 1.000 92.483 -3.242 114.125 -99.200 -91.000 TYR 104 0.840 94.711 -11.777 119.809 -99.200 -91.000 TYR 118 0.840 69.696 -28.159 106.502 -99.200 -91.000 PHE 124 1.000 73.537 -26.922 108.871 -99.200 -91.000 PHE 130 1.000 80.539 -16.230 119.704 -99.200 -91.000 TRP 136 1.040 87.745 -4.216 119.822 -99.200 -91.000 TRP6 136 1.020 87.267 -6.288 118.776 -99.200 -91.000 TYR 137 0.840 92.396 -10.197 125.178 -99.200 -91.000 TYR 139 0.840 98.832 -13.877 124.572 -99.200 -91.000 PHE 144 1.000 116.362 -9.927 129.083 -99.200 -91.000 TYR 160 0.840 143.355 8.937 136.130 -99.200 -91.000 TYR 168 0.840 140.328 13.374 135.300 -99.200 -91.000 TYR 170 0.840 137.857 18.479 136.114 -99.200 -91.000 TYR 176 0.840 135.254 13.700 134.972 -99.200 -91.000 TYR 178 0.840 131.994 9.239 135.869 -99.200 -91.000 TYR 179 0.840 133.890 2.188 130.765 -99.200 -91.000 TRP 190 1.040 112.250 -8.730 133.359 -99.200 -91.000 TRP6 190 1.020 111.408 -10.247 131.751 -99.200 -91.000 PHE 197 1.000 93.047 -7.371 130.409 -99.200 -91.000 PHE 199 1.000 101.042 -10.788 135.361 -99.200 -91.000 TYR 204 0.840 111.923 -21.335 132.580 -99.200 -91.000 PHE 216 1.000 104.143 -7.366 138.275 -99.200 -91.000 TYR 224 0.840 102.399 -1.847 141.183 -99.200 -91.000 PHE 229 1.000 103.221 -18.725 143.235 -99.200 -91.000 TYR 237 0.840 107.303 -25.512 133.283 -99.200 -91.000 TYR 249 0.840 97.994 -17.599 140.804 -99.200 -91.000 TRP 252 1.040 103.618 -27.521 134.926 -99.200 -91.000 TRP6 252 1.020 102.802 -29.523 133.965 -99.200 -91.000 PHE 261 1.000 94.451 -20.003 146.251 -99.200 -91.000 PHE 266 1.000 96.797 -17.002 149.719 -99.200 -91.000 TYR 269 0.840 97.857 -11.864 143.104 -99.200 -91.000 PHE 289 1.000 106.330 -12.569 133.402 -99.200 -91.000 PHE 297 1.000 85.920 2.353 117.569 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2x5aU1 VAL 2 H -0.05 0.07 0.08 -0.55 8.24 7.79 2x5aU1 VAL 2 HA -0.05 0.05 0.56 -0.75 4.13 3.94 2x5aU1 VAL 2 HB -0.02 0.06 0.01 -0.04 2.12 2.13 2x5aU1 VAL 2 HG13 0.02 -0.02 0.12 -0.04 0.97 1.04 2x5aU1 VAL 2 HG23 -0.01 -0.00 0.04 -0.04 0.95 0.94 2x5aU1 ARG 3 H -0.05 0.05 0.18 -0.55 8.46 8.09 2x5aU1 ARG 3 HA -0.22 0.27 0.72 -0.75 4.34 4.36 2x5aU1 ARG 3 HB2 -0.21 0.05 0.09 -0.04 1.90 1.78 2x5aU1 ARG 3 HB3 -0.07 -0.06 0.16 -0.04 1.80 1.80 2x5aU1 ARG 3 HG2 -0.31 -0.01 -0.29 -0.04 1.67 1.02 2x5aU1 ARG 3 HG3 -0.03 -0.03 -0.04 -0.04 1.67 1.53 2x5aU1 ARG 3 HD2 0.14 -0.01 0.07 -0.04 3.22 3.38 2x5aU1 ARG 3 HD3 0.06 -0.04 0.16 -0.04 3.22 3.36 2x5aU1 GLN 4 H -0.22 0.77 0.36 -0.55 8.47 8.84 2x5aU1 GLN 4 HA -0.06 0.10 0.94 -0.75 4.36 4.59 2x5aU1 GLN 4 HB2 -0.11 0.02 0.14 -0.04 2.15 2.15 2x5aU1 GLN 4 HB3 -0.05 -0.05 -0.03 -0.04 2.02 1.85 2x5aU1 GLN 4 HG2 -0.08 0.13 -0.19 -0.04 2.40 2.22 2x5aU1 GLN 4 HG3 -0.06 -0.01 -0.06 -0.04 2.39 2.22 2x5aU1 GLN 4 HE21 -0.03 -0.06 -0.07 -0.04 6.97 6.77 2x5aU1 GLN 4 HE22 -0.04 0.06 -0.14 -0.04 7.69 7.53 2x5aU1 TYR 5 H 0.09 0.17 0.17 -0.55 8.29 8.17 2x5aU1 TYR 5 HA 0.06 0.49 1.03 -0.75 4.56 5.39 2x5aU1 TYR 5 HB2 -0.03 0.01 0.03 -0.04 3.06 3.02 2x5aU1 TYR 5 HB3 -0.07 -0.05 -0.06 -0.04 2.98 2.76 2x5aU1 TYR 5 HD2 0.12 0.06 -0.05 -0.04 7.15 7.24 2x5aU1 TYR 5 HE2 0.11 -0.01 -0.09 -0.04 6.85 6.82 2x5aU1 LYS 6 H 0.14 0.31 0.32 -0.55 8.42 8.63 2x5aU1 LYS 6 HA -0.07 0.10 0.93 -0.75 4.32 4.52 2x5aU1 LYS 6 HB2 -0.04 0.01 0.03 -0.04 1.87 1.83 2x5aU1 LYS 6 HB3 -0.33 0.04 -0.06 -0.04 1.79 1.40 2x5aU1 LYS 6 HG2 -0.07 -0.04 0.07 -0.04 1.46 1.38 2x5aU1 LYS 6 HG3 -0.02 -0.00 -0.50 -0.04 1.46 0.90 2x5aU1 LYS 6 HD2 0.03 0.03 -0.11 -0.04 1.69 1.60 2x5aU1 LYS 6 HD3 -0.04 -0.00 -0.09 -0.04 1.68 1.51 2x5aU1 LYS 6 HE2 -0.00 0.02 -0.06 -0.04 2.99 2.91 2x5aU1 LYS 6 HE3 -0.03 -0.06 -0.05 -0.04 2.99 2.81 2x5aU1 ILE 7 H -0.06 0.51 0.30 -0.55 8.25 8.45 2x5aU1 ILE 7 HA 0.01 0.17 0.78 -0.75 4.18 4.39 2x5aU1 ILE 7 HB 0.04 -0.04 0.14 -0.04 1.89 1.99 2x5aU1 ILE 7 HG12 -0.26 -0.09 -0.16 -0.04 1.49 0.94 2x5aU1 ILE 7 HG13 -0.13 0.02 -0.10 -0.04 1.21 0.96 2x5aU1 ILE 7 HG23 0.11 0.01 -0.16 -0.04 0.93 0.84 2x5aU1 ILE 7 HD13 -0.08 0.02 -0.15 -0.04 0.88 0.64 2x5aU1 HIS 8 H 0.15 0.85 0.28 -0.55 8.41 9.15 2x5aU1 HIS 8 HA 0.08 0.17 0.88 -0.75 4.63 5.01 2x5aU1 HIS 8 HB2 0.04 0.11 0.17 -0.04 3.26 3.54 2x5aU1 HIS 8 HB3 -0.01 -0.12 -0.11 -0.04 3.20 2.92 2x5aU1 HIS 8 HD2 0.20 0.10 -0.16 -0.04 6.97 7.07 2x5aU1 HIS 8 HE1 0.04 0.01 -0.09 -0.04 7.75 7.66 2x5aU1 THR 9 H 0.14 0.39 0.17 -0.55 8.28 8.43 2x5aU1 THR 9 HA 0.02 0.12 0.62 -0.75 4.39 4.40 2x5aU1 THR 9 HB 0.03 0.07 0.08 -0.04 4.32 4.46 2x5aU1 THR 9 HG23 0.16 0.05 0.02 -0.04 1.22 1.41 2x5aU1 ASN 10 H 0.01 0.05 -0.09 -0.55 8.53 7.95 2x5aU1 ASN 10 HA -0.14 0.24 0.71 -0.75 4.76 4.81 2x5aU1 ASN 10 HB2 -0.06 0.08 -0.16 -0.04 2.88 2.71 2x5aU1 ASN 10 HB3 -0.04 -0.03 -0.09 -0.04 2.79 2.59 2x5aU1 ASN 10 HD21 -0.05 -0.01 -0.13 -0.04 7.03 6.80 2x5aU1 ASN 10 HD22 -0.14 0.06 -0.01 -0.04 7.74 7.61 2x5aU1 LEU 11 H -0.12 0.19 -0.14 -0.55 8.37 7.75 2x5aU1 LEU 11 HA -0.29 0.04 0.41 -0.75 4.35 3.76 2x5aU1 LEU 11 HB2 -0.22 0.02 0.05 -0.04 1.64 1.45 2x5aU1 LEU 11 HB3 -0.35 0.03 -0.08 -0.04 1.64 1.19 2x5aU1 LEU 11 HG -0.86 0.00 -0.02 -0.04 1.64 0.71 2x5aU1 LEU 11 HD13 -0.83 0.01 -0.08 -0.04 0.93 -0.00 2x5aU1 LEU 11 HD23 -0.78 -0.03 -0.01 -0.04 0.89 0.04 2x5aU1 ASP 12 H -0.28 0.14 0.13 -0.55 8.40 7.85 2x5aU1 ASP 12 HA -0.06 0.01 0.29 -0.75 4.63 4.11 2x5aU1 ASP 12 HB2 0.15 -0.04 0.12 -0.04 2.71 2.91 2x5aU1 ASP 12 HB3 -0.21 -0.08 -0.26 -0.04 2.70 2.11 2x5aU1 GLY 13 H -0.09 0.27 -0.23 -0.55 8.43 7.84 2x5aU1 GLY 13 HA2 -0.02 0.14 0.76 -0.51 4.01 4.38 2x5aU1 GLY 13 HA3 -0.03 0.05 0.12 -0.51 4.01 3.64 2x5aU1 THR 14 H -0.02 0.16 0.08 -0.55 8.28 7.95 2x5aU1 THR 14 HA -0.03 0.10 0.43 -0.75 4.39 4.14 2x5aU1 THR 14 HB -0.03 0.03 0.02 -0.04 4.32 4.29 2x5aU1 THR 14 HG23 -0.07 0.02 0.01 -0.04 1.22 1.14 2x5aU1 ASP 15 H -0.01 0.07 -0.19 -0.55 8.40 7.73 2x5aU1 ASP 15 HA -0.00 0.14 0.55 -0.75 4.63 4.57 2x5aU1 ASP 15 HB2 0.01 0.01 0.12 -0.04 2.71 2.82 2x5aU1 ASP 15 HB3 0.01 0.01 0.04 -0.04 2.70 2.72 2x5aU1 ASP 16 H -0.01 0.44 -0.35 -0.55 8.40 7.94 2x5aU1 ASP 16 HA 0.02 -0.02 0.81 -0.75 4.63 4.69 2x5aU1 ASP 16 HB2 -0.03 0.33 -0.09 -0.04 2.71 2.89 2x5aU1 ASP 16 HB3 0.00 0.02 0.08 -0.04 2.70 2.76 2x5aU1 LYS 17 H 0.05 0.21 0.16 -0.55 8.42 8.28 2x5aU1 LYS 17 HA -0.04 0.09 0.57 -0.75 4.32 4.19 2x5aU1 LYS 17 HB2 0.05 0.04 0.06 -0.04 1.87 1.99 2x5aU1 LYS 17 HB3 0.15 -0.02 0.12 -0.04 1.79 2.00 2x5aU1 LYS 17 HG2 -0.26 0.02 -0.15 -0.04 1.46 1.03 2x5aU1 LYS 17 HG3 -0.11 0.01 0.00 -0.04 1.46 1.32 2x5aU1 LYS 17 HD2 0.10 0.02 -0.02 -0.04 1.69 1.74 2x5aU1 LYS 17 HD3 0.37 0.00 -0.05 -0.04 1.68 1.96 2x5aU1 LYS 17 HE2 -0.08 -0.02 -0.07 -0.04 2.99 2.78 2x5aU1 LYS 17 HE3 -0.05 0.00 -0.04 -0.04 2.99 2.86 2x5aU1 VAL 18 H -0.10 0.20 0.18 -0.55 8.24 7.96 2x5aU1 VAL 18 HA -0.00 0.26 0.98 -0.75 4.13 4.62 2x5aU1 VAL 18 HB -0.07 -0.03 0.08 -0.04 2.12 2.06 2x5aU1 VAL 18 HG13 -0.24 -0.00 -0.18 -0.04 0.97 0.50 2x5aU1 VAL 18 HG23 0.16 0.03 -0.12 -0.04 0.95 0.98 2x5aU1 TRP 19 H 0.18 0.84 0.32 -0.55 7.97 8.76 2x5aU1 TRP 19 HA -0.06 0.11 0.87 -0.75 4.62 4.78 2x5aU1 TRP 19 HB2 0.03 0.03 0.18 -0.04 3.23 3.43 2x5aU1 TRP 19 HB3 -0.10 -0.00 -0.02 -0.04 3.23 3.07 2x5aU1 TRP 19 HD1 0.05 0.10 -0.20 -0.04 7.22 7.13 2x5aU1 TRP 19 HE1 0.05 0.02 -0.13 -0.04 10.20 10.10 2x5aU1 TRP 19 HE3 -0.14 -0.01 -0.00 -0.04 7.59 7.40 2x5aU1 TRP 19 HZ2 0.07 0.03 -0.21 -0.04 7.44 7.30 2x5aU1 TRP 19 HZ3 -0.03 -0.07 0.01 -0.04 7.13 6.99 2x5aU1 TRP 19 HH2 0.06 -0.01 -0.01 -0.04 7.19 7.19 2x5aU1 ASP 20 H -0.03 0.19 0.14 -0.55 8.40 8.15 2x5aU1 ASP 20 HA -0.05 0.20 0.92 -0.75 4.63 4.94 2x5aU1 ASP 20 HB2 -0.07 0.11 0.13 -0.04 2.71 2.84 2x5aU1 ASP 20 HB3 -0.05 -0.11 0.33 -0.04 2.70 2.83 2x5aU1 VAL 21 H -0.13 0.31 0.13 -0.55 8.24 8.01 2x5aU1 VAL 21 HA -0.23 0.62 0.79 -0.75 4.13 4.55 2x5aU1 VAL 21 HB -0.61 -0.20 0.15 -0.04 2.12 1.42 2x5aU1 VAL 21 HG13 -0.98 0.01 -0.21 -0.04 0.97 -0.25 2x5aU1 VAL 21 HG23 -0.43 0.00 -0.18 -0.04 0.95 0.30 2x5aU1 THR 22 H -0.05 -0.05 -0.16 -0.55 8.28 7.47 2x5aU1 THR 22 HA -0.04 0.24 0.91 -0.75 4.39 4.75 2x5aU1 THR 22 HB -0.01 -0.05 0.19 -0.04 4.32 4.41 2x5aU1 THR 22 HG23 0.01 0.05 0.02 -0.04 1.22 1.26 2x5aU1 ASN 23 H -0.04 -0.18 0.03 -0.55 8.53 7.79 2x5aU1 ASN 23 HA -0.05 0.27 0.96 -0.75 4.76 5.19 2x5aU1 ASN 23 HB2 -0.04 -0.09 0.08 -0.04 2.88 2.79 2x5aU1 ASN 23 HB3 -0.04 0.01 -0.01 -0.04 2.79 2.71 2x5aU1 ASN 23 HD21 -0.03 0.00 -0.06 -0.04 7.03 6.90 2x5aU1 ASN 23 HD22 -0.04 0.09 0.02 -0.04 7.74 7.77 2x5aU1 GLY 24 H -0.04 0.07 0.15 -0.55 8.43 8.06 2x5aU1 GLY 24 HA2 -0.02 0.02 0.39 -0.51 4.01 3.88 2x5aU1 GLY 24 HA3 -0.01 -0.05 0.45 -0.51 4.01 3.90 2x5aU1 LYS 25 H 0.05 0.04 0.15 -0.55 8.42 8.11 2x5aU1 LYS 25 HA 0.21 0.14 0.38 -0.75 4.32 4.29 2x5aU1 LYS 25 HB2 0.13 -0.03 0.10 -0.04 1.87 2.03 2x5aU1 LYS 25 HB3 0.12 -0.11 -0.03 -0.04 1.79 1.73 2x5aU1 LYS 25 HG2 0.05 0.01 0.07 -0.04 1.46 1.55 2x5aU1 LYS 25 HG3 0.05 -0.01 0.03 -0.04 1.46 1.50 2x5aU1 LYS 25 HD2 0.09 -0.12 -0.15 -0.04 1.69 1.47 2x5aU1 LYS 25 HD3 0.10 0.15 -0.05 -0.04 1.68 1.84 2x5aU1 LYS 25 HE2 0.03 0.03 -0.00 -0.04 2.99 3.00 2x5aU1 LYS 25 HE3 0.04 -0.05 -0.00 -0.04 2.99 2.93 2x5aU1 VAL 26 H 0.11 0.02 -0.13 -0.55 8.24 7.70 2x5aU1 VAL 26 HA -0.08 0.22 0.85 -0.75 4.13 4.37 2x5aU1 VAL 26 HB -0.04 -0.11 0.05 -0.04 2.12 1.98 2x5aU1 VAL 26 HG13 -1.30 -0.00 -0.16 -0.04 0.97 -0.54 2x5aU1 VAL 26 HG23 -0.27 0.00 -0.11 -0.04 0.95 0.54 2x5aU1 ARG 27 H 0.00 0.90 0.33 -0.55 8.46 9.13 2x5aU1 ARG 27 HA -0.16 0.11 1.09 -0.75 4.34 4.63 2x5aU1 ARG 27 HB2 0.42 -0.07 -0.05 -0.04 1.90 2.16 2x5aU1 ARG 27 HB3 -0.43 0.09 -0.08 -0.04 1.80 1.34 2x5aU1 ARG 27 HG2 -0.05 -0.12 -0.61 -0.04 1.67 0.84 2x5aU1 ARG 27 HG3 0.20 0.14 -0.60 -0.04 1.67 1.36 2x5aU1 ARG 27 HD2 0.18 -0.12 -0.14 -0.04 3.22 3.09 2x5aU1 ARG 27 HD3 -0.07 0.23 -0.19 -0.04 3.22 3.14 2x5aU1 PHE 28 H -0.16 0.50 0.30 -0.55 8.34 8.43 2x5aU1 PHE 28 HA -0.09 0.08 0.67 -0.75 4.62 4.52 2x5aU1 PHE 28 HB2 -0.45 -0.01 0.08 -0.04 3.15 2.72 2x5aU1 PHE 28 HB3 -0.67 -0.01 -0.12 -0.04 3.06 2.23 2x5aU1 PHE 28 HD2 -0.79 0.03 -0.23 -0.04 7.28 6.26 2x5aU1 PHE 28 HE2 -0.09 -0.01 -0.14 -0.04 7.38 7.11 2x5aU1 PHE 28 HZ 0.54 0.01 -0.13 -0.04 7.32 7.71 2x5aU1 TYR 29 H 0.29 0.31 0.17 -0.55 8.29 8.50 2x5aU1 TYR 29 HA 0.22 0.14 0.78 -0.75 4.56 4.94 2x5aU1 TYR 29 HB2 0.14 0.15 0.08 -0.04 3.06 3.38 2x5aU1 TYR 29 HB3 0.13 -0.06 0.05 -0.04 2.98 3.06 2x5aU1 TYR 29 HD2 0.16 -0.01 -0.01 -0.04 7.15 7.25 2x5aU1 TYR 29 HE2 0.29 -0.02 -0.04 -0.04 6.85 7.04 2x5aU1 GLN 30 H 0.30 0.13 0.13 -0.55 8.47 8.49 2x5aU1 GLN 30 HA 0.14 0.06 0.36 -0.75 4.36 4.16 2x5aU1 GLN 30 HB2 0.11 -0.03 -0.09 -0.04 2.15 2.10 2x5aU1 GLN 30 HB3 0.05 0.06 0.11 -0.04 2.02 2.20 2x5aU1 GLN 30 HG2 0.08 0.04 0.05 -0.04 2.40 2.53 2x5aU1 GLN 30 HG3 0.11 -0.04 0.06 -0.04 2.39 2.48 2x5aU1 GLN 30 HE21 0.02 -0.02 -0.01 -0.04 6.97 6.93 2x5aU1 GLN 30 HE22 0.04 0.03 -0.00 -0.04 7.69 7.72 2x5aU1 PRO 31 HA -0.68 0.13 0.39 -0.51 4.44 3.77 2x5aU1 PRO 31 HB2 -0.17 -0.01 -0.20 -0.04 2.28 1.86 2x5aU1 PRO 31 HB3 -0.48 0.00 -0.07 -0.04 2.02 1.43 2x5aU1 PRO 31 HG2 0.09 0.03 -0.02 -0.04 2.03 2.09 2x5aU1 PRO 31 HG3 0.26 0.03 -0.04 -0.04 2.03 2.23 2x5aU1 PRO 31 HD2 0.17 0.05 0.12 -0.04 3.68 3.99 2x5aU1 PRO 31 HD3 0.26 0.08 -0.09 -0.04 3.65 3.87 2x5aU1 SER 32 H -0.32 0.15 0.27 -0.55 8.46 8.02 2x5aU1 SER 32 HA -0.06 0.10 0.52 -0.75 4.49 4.29 2x5aU1 SER 32 HB2 -0.06 0.01 0.10 -0.04 3.95 3.97 2x5aU1 SER 32 HB3 -0.11 0.08 0.26 -0.04 3.93 4.13 2x5aU1 ASN 33 H -0.09 0.19 0.05 -0.55 8.53 8.14 2x5aU1 ASN 33 HA 0.04 0.12 0.68 -0.75 4.76 4.85 2x5aU1 ASN 33 HB2 0.01 0.05 -0.20 -0.04 2.88 2.69 2x5aU1 ASN 33 HB3 0.01 0.08 -0.04 -0.04 2.79 2.79 2x5aU1 ASN 33 HD21 0.06 -0.00 -0.09 -0.04 7.03 6.96 2x5aU1 ASN 33 HD22 0.03 0.03 -0.13 -0.04 7.74 7.63 2x5aU1 LEU 34 H 0.12 0.14 0.07 -0.55 8.37 8.16 2x5aU1 LEU 34 HA 0.18 0.21 0.81 -0.75 4.35 4.80 2x5aU1 LEU 34 HB2 0.18 0.00 0.01 -0.04 1.64 1.79 2x5aU1 LEU 34 HB3 0.33 -0.02 0.11 -0.04 1.64 2.02 2x5aU1 LEU 34 HG 0.08 -0.04 -0.28 -0.04 1.64 1.36 2x5aU1 LEU 34 HD13 0.07 0.00 -0.06 -0.04 0.93 0.89 2x5aU1 LEU 34 HD23 0.25 0.01 -0.07 -0.04 0.89 1.05 2x5aU1 GLY 35 H 0.18 -0.06 -0.04 -0.55 8.43 7.96 2x5aU1 GLY 35 HA2 0.62 0.08 0.47 -0.51 4.01 4.67 2x5aU1 GLY 35 HA3 0.30 -0.01 0.37 -0.51 4.01 4.16 2x5aU1 LEU 36 H 0.16 0.21 0.18 -0.55 8.37 8.38 2x5aU1 LEU 36 HA 0.07 0.18 0.59 -0.75 4.35 4.44 2x5aU1 LEU 36 HB2 0.07 0.06 0.06 -0.04 1.64 1.78 2x5aU1 LEU 36 HB3 0.14 0.20 -0.04 -0.04 1.64 1.89 2x5aU1 LEU 36 HG 0.27 -0.13 -0.19 -0.04 1.64 1.55 2x5aU1 LEU 36 HD13 0.03 -0.01 -0.26 -0.04 0.93 0.64 2x5aU1 LEU 36 HD23 0.19 0.06 -0.29 -0.04 0.89 0.81 2x5aU1 GLN 37 H 0.03 0.63 0.27 -0.55 8.47 8.85 2x5aU1 GLN 37 HA 0.02 0.08 0.67 -0.75 4.36 4.37 2x5aU1 GLN 37 HB2 0.01 0.01 0.06 -0.04 2.15 2.19 2x5aU1 GLN 37 HB3 0.02 0.04 -0.03 -0.04 2.02 2.01 2x5aU1 GLN 37 HG2 0.01 0.20 -0.08 -0.04 2.40 2.49 2x5aU1 GLN 37 HG3 0.00 -0.04 -0.17 -0.04 2.39 2.14 2x5aU1 GLN 37 HE21 0.02 -0.01 -0.16 -0.04 6.97 6.78 2x5aU1 GLN 37 HE22 0.03 0.02 -0.45 -0.04 7.69 7.24 2x5aU1 SER 38 H 0.01 0.26 0.21 -0.55 8.46 8.40 2x5aU1 SER 38 HA 0.01 0.22 0.78 -0.75 4.49 4.75 2x5aU1 SER 38 HB2 0.01 0.02 -0.17 -0.04 3.95 3.76 2x5aU1 SER 38 HB3 0.01 0.04 -0.19 -0.04 3.93 3.75 2x5aU1 THR 39 H 0.01 0.45 0.29 -0.55 8.28 8.48 2x5aU1 THR 39 HA 0.01 0.09 0.75 -0.75 4.39 4.48 2x5aU1 THR 39 HB 0.01 0.06 0.15 -0.04 4.32 4.50 2x5aU1 THR 39 HG23 0.00 0.02 0.11 -0.04 1.22 1.31 2x5aU1 ASN 40 H 0.02 0.15 0.09 -0.55 8.53 8.24 2x5aU1 ASN 40 HA 0.02 0.25 0.72 -0.75 4.76 5.00 2x5aU1 ASN 40 HB2 0.01 -0.00 -0.00 -0.04 2.88 2.85 2x5aU1 ASN 40 HB3 0.02 0.05 -0.00 -0.04 2.79 2.81 2x5aU1 ASN 40 HD21 0.00 0.05 -0.19 -0.04 7.03 6.85 2x5aU1 ASN 40 HD22 0.01 -0.00 -0.10 -0.04 7.74 7.61 2x5aU1 ASN 41 H 0.03 0.04 -0.07 -0.55 8.53 7.98 2x5aU1 ASN 41 HA 0.05 0.05 0.28 -0.75 4.76 4.38 2x5aU1 ASN 41 HB2 0.05 -0.07 0.13 -0.04 2.88 2.95 2x5aU1 ASN 41 HB3 0.05 0.04 0.17 -0.04 2.79 3.01 2x5aU1 ASN 41 HD21 0.01 0.02 0.03 -0.04 7.03 7.05 2x5aU1 ASN 41 HD22 0.02 -0.30 0.08 -0.04 7.74 7.50 2x5aU1 ILE 42 H 0.05 0.01 -0.16 -0.55 8.25 7.60 2x5aU1 ILE 42 HA 0.08 0.30 0.75 -0.75 4.18 4.56 2x5aU1 ILE 42 HB 0.02 -0.06 0.06 -0.04 1.89 1.87 2x5aU1 ILE 42 HG12 0.01 0.05 -0.15 -0.04 1.49 1.37 2x5aU1 ILE 42 HG13 0.03 -0.07 -0.32 -0.04 1.21 0.80 2x5aU1 ILE 42 HG23 -0.03 0.01 -0.27 -0.04 0.93 0.59 2x5aU1 ILE 42 HD13 0.00 -0.00 -0.07 -0.04 0.88 0.77 2x5aU1 TRP 43 H 0.24 0.53 0.37 -0.55 7.97 8.56 2x5aU1 TRP 43 HA -0.00 0.08 0.76 -0.75 4.62 4.70 2x5aU1 TRP 43 HB2 -0.00 -0.01 0.07 -0.04 3.23 3.25 2x5aU1 TRP 43 HB3 -0.00 0.04 0.05 -0.04 3.23 3.28 2x5aU1 TRP 43 HD1 -0.00 0.08 0.06 -0.04 7.22 7.32 2x5aU1 TRP 43 HE1 -0.00 -0.00 -0.04 -0.04 10.20 10.11 2x5aU1 TRP 43 HE3 -0.00 -0.01 -0.05 -0.04 7.59 7.48 2x5aU1 TRP 43 HZ2 -0.00 0.00 -0.07 -0.04 7.44 7.33 2x5aU1 TRP 43 HZ3 -0.00 0.00 -0.04 -0.04 7.13 7.05 2x5aU1 TRP 43 HH2 -0.00 -0.02 -0.05 -0.04 7.19 7.08 2x5aU1 GLN 44 H -0.09 0.17 0.13 -0.55 8.47 8.14 2x5aU1 GLN 44 HA -0.68 0.24 1.20 -0.75 4.36 4.36 2x5aU1 GLN 44 HB2 -0.15 -0.04 0.02 -0.04 2.15 1.93 2x5aU1 GLN 44 HB3 -0.23 0.00 -0.24 -0.04 2.02 1.51 2x5aU1 GLN 44 HG2 -0.19 0.01 -0.26 -0.04 2.40 1.92 2x5aU1 GLN 44 HG3 -0.12 -0.04 -0.43 -0.04 2.39 1.75 2x5aU1 GLN 44 HE21 -0.04 0.00 -0.08 -0.04 6.97 6.81 2x5aU1 GLN 44 HE22 -0.04 0.02 -0.12 -0.04 7.69 7.51 2x5aU1 SER 45 H -0.68 0.58 0.21 -0.55 8.46 8.01 2x5aU1 SER 45 HA -0.35 0.10 0.86 -0.75 4.49 4.35 2x5aU1 SER 45 HB2 -0.79 0.01 -0.02 -0.04 3.95 3.11 2x5aU1 SER 45 HB3 -0.35 0.03 0.11 -0.04 3.93 3.68 2x5aU1 ASN 46 H -0.09 0.17 0.09 -0.55 8.53 8.15 2x5aU1 ASN 46 HA -0.05 0.04 0.33 -0.75 4.76 4.32 2x5aU1 ASN 46 HB2 -0.03 -0.01 0.02 -0.04 2.88 2.82 2x5aU1 ASN 46 HB3 -0.05 0.08 0.04 -0.04 2.79 2.82 2x5aU1 ASN 46 HD21 -0.02 0.00 0.05 -0.04 7.03 7.02 2x5aU1 ASN 46 HD22 -0.03 0.01 0.15 -0.04 7.74 7.82 2x5aU1 GLY 47 H -0.11 0.07 -0.30 -0.55 8.43 7.55 2x5aU1 GLY 47 HA2 -0.07 -0.02 0.24 -0.51 4.01 3.64 2x5aU1 GLY 47 HA3 -0.06 0.12 0.43 -0.51 4.01 3.99 2x5aU1 ILE 48 H -0.13 0.44 -0.55 -0.55 8.25 7.47 2x5aU1 ILE 48 HA -0.09 0.05 0.59 -0.75 4.18 3.98 2x5aU1 ILE 48 HB -0.14 0.03 0.06 -0.04 1.89 1.80 2x5aU1 ILE 48 HG12 -0.05 -0.04 0.02 -0.04 1.49 1.37 2x5aU1 ILE 48 HG13 -0.07 0.01 -0.02 -0.04 1.21 1.09 2x5aU1 ILE 48 HG23 -0.07 0.01 -0.01 -0.04 0.93 0.81 2x5aU1 ILE 48 HD13 -0.06 0.03 0.03 -0.04 0.88 0.84 2x5aU1 GLY 49 H -0.11 0.16 0.15 -0.55 8.43 8.09 2x5aU1 GLY 49 HA2 -0.25 0.12 0.78 -0.51 4.01 4.15 2x5aU1 GLY 49 HA3 -0.12 0.01 0.23 -0.51 4.01 3.62 2x5aU1 VAL 50 H -0.34 0.64 0.31 -0.55 8.24 8.31 2x5aU1 VAL 50 HA -0.03 0.12 0.86 -0.75 4.13 4.33 2x5aU1 VAL 50 HB -0.12 0.04 0.18 -0.04 2.12 2.18 2x5aU1 VAL 50 HG13 0.23 0.00 -0.10 -0.04 0.97 1.06 2x5aU1 VAL 50 HG23 -0.04 -0.01 -0.09 -0.04 0.95 0.78 2x5aU1 MET 51 H 0.03 0.19 0.13 -0.55 8.47 8.26 2x5aU1 MET 51 HA 0.05 0.07 0.81 -0.75 4.52 4.70 2x5aU1 MET 51 HB2 0.01 -0.06 -0.06 -0.04 2.15 1.99 2x5aU1 MET 51 HB3 0.02 0.01 0.09 -0.04 2.03 2.11 2x5aU1 MET 51 HG2 0.03 0.20 -0.31 -0.04 2.63 2.50 2x5aU1 MET 51 HG3 0.02 -0.06 -0.09 -0.04 2.56 2.38 2x5aU1 MET 51 HE3 0.01 0.00 -0.11 -0.04 2.10 1.97 2x5aU1 GLY 52 H 0.07 0.29 0.05 -0.55 8.43 8.29 2x5aU1 GLY 52 HA2 0.06 0.06 0.47 -0.51 4.01 4.08 2x5aU1 GLY 52 HA3 0.06 -0.03 0.43 -0.51 4.01 3.96 2x5aU1 THR 53 H 0.03 0.14 0.09 -0.55 8.28 7.98 2x5aU1 THR 53 HA 0.02 0.15 0.85 -0.75 4.39 4.65 2x5aU1 THR 53 HB 0.01 0.06 -0.04 -0.04 4.32 4.31 2x5aU1 THR 53 HG23 0.01 -0.01 0.01 -0.04 1.22 1.19 2x5aU1 ARG 54 H 0.01 0.17 0.10 -0.55 8.46 8.18 2x5aU1 ARG 54 HA 0.01 0.32 0.77 -0.75 4.34 4.68 2x5aU1 ARG 54 HB2 0.01 -0.01 -0.11 -0.04 1.90 1.75 2x5aU1 ARG 54 HB3 0.01 0.00 -0.02 -0.04 1.80 1.76 2x5aU1 ARG 54 HG2 0.01 -0.03 0.18 -0.04 1.67 1.79 2x5aU1 ARG 54 HG3 0.02 -0.01 0.01 -0.04 1.67 1.65 2x5aU1 ARG 54 HD2 0.01 0.01 -0.01 -0.04 3.22 3.19 2x5aU1 ARG 54 HD3 0.01 0.03 0.04 -0.04 3.22 3.27 2x5aU1 SER 55 H 0.01 0.46 0.32 -0.55 8.46 8.71 2x5aU1 SER 55 HA -0.00 0.12 0.70 -0.75 4.49 4.55 2x5aU1 SER 55 HB2 -0.00 -0.04 0.13 -0.04 3.95 3.99 2x5aU1 SER 55 HB3 -0.01 0.04 0.08 -0.04 3.93 4.00 2x5aU1 ILE 56 H 0.00 0.23 0.09 -0.55 8.25 8.02 2x5aU1 ILE 56 HA 0.01 0.13 0.85 -0.75 4.18 4.41 2x5aU1 ILE 56 HB 0.01 -0.03 0.16 -0.04 1.89 1.99 2x5aU1 ILE 56 HG12 0.03 -0.02 -0.09 -0.04 1.49 1.37 2x5aU1 ILE 56 HG13 0.02 -0.07 -0.23 -0.04 1.21 0.88 2x5aU1 ILE 56 HG23 0.03 0.01 -0.09 -0.04 0.93 0.85 2x5aU1 ILE 56 HD13 0.02 0.03 -0.01 -0.04 0.88 0.88 2x5aU1 THR 57 H -0.00 0.25 0.35 -0.55 8.28 8.33 2x5aU1 THR 57 HA -0.02 0.01 0.48 -0.75 4.39 4.11 2x5aU1 THR 57 HB -0.00 -0.04 -0.07 -0.04 4.32 4.17 2x5aU1 THR 57 HG23 -0.01 0.00 -0.11 -0.04 1.22 1.06 2x5aU1 GLN 58 H -0.03 0.16 0.16 -0.55 8.47 8.21 2x5aU1 GLN 58 HA -0.03 0.23 0.98 -0.75 4.36 4.79 2x5aU1 GLN 58 HB2 -0.07 -0.02 0.08 -0.04 2.15 2.10 2x5aU1 GLN 58 HB3 -0.10 0.04 -0.01 -0.04 2.02 1.92 2x5aU1 GLN 58 HG2 -0.05 0.07 -0.20 -0.04 2.40 2.17 2x5aU1 GLN 58 HG3 -0.11 -0.12 -0.02 -0.04 2.39 2.11 2x5aU1 GLN 58 HE21 0.01 0.17 0.05 -0.04 6.97 7.16 2x5aU1 GLN 58 HE22 -0.04 -0.07 0.03 -0.04 7.69 7.57 2x5aU1 PRO 59 HA -0.02 0.08 0.72 -0.51 4.44 4.70 2x5aU1 PRO 59 HB2 -0.01 0.10 -0.07 -0.04 2.28 2.25 2x5aU1 PRO 59 HB3 -0.01 -0.02 -0.03 -0.04 2.02 1.92 2x5aU1 PRO 59 HG2 0.00 0.06 -0.15 -0.04 2.03 1.91 2x5aU1 PRO 59 HG3 0.02 -0.02 -0.16 -0.04 2.03 1.82 2x5aU1 PRO 59 HD2 -0.03 0.18 0.10 -0.04 3.68 3.89 2x5aU1 PRO 59 HD3 0.00 0.13 0.16 -0.04 3.65 3.90 2x5aU1 GLN 60 H -0.02 0.06 0.16 -0.55 8.47 8.12 2x5aU1 GLN 60 HA -0.00 0.11 0.50 -0.75 4.36 4.22 2x5aU1 GLN 60 HB2 -0.02 -0.05 0.10 -0.04 2.15 2.14 2x5aU1 GLN 60 HB3 -0.01 -0.02 -0.07 -0.04 2.02 1.87 2x5aU1 GLN 60 HG2 0.00 0.02 0.02 -0.04 2.40 2.40 2x5aU1 GLN 60 HG3 -0.01 -0.02 0.10 -0.04 2.39 2.42 2x5aU1 GLN 60 HE21 -0.02 0.02 -0.06 -0.04 6.97 6.88 2x5aU1 GLN 60 HE22 -0.01 0.01 -0.04 -0.04 7.69 7.61 2x5aU1 ILE 61 H 0.03 0.43 0.32 -0.55 8.25 8.48 2x5aU1 ILE 61 HA -0.14 0.08 0.99 -0.75 4.18 4.37 2x5aU1 ILE 61 HB 0.03 -0.06 0.11 -0.04 1.89 1.93 2x5aU1 ILE 61 HG12 -0.08 0.36 0.02 -0.04 1.49 1.75 2x5aU1 ILE 61 HG13 -0.06 0.05 -0.05 -0.04 1.21 1.11 2x5aU1 ILE 61 HG23 -0.55 -0.03 -0.11 -0.04 0.93 0.20 2x5aU1 ILE 61 HD13 -0.08 -0.03 -0.01 -0.04 0.88 0.72 2x5aU1 GLU 62 H -0.21 0.11 0.24 -0.55 8.60 8.20 2x5aU1 GLU 62 HA -0.08 0.29 1.06 -0.75 4.29 4.81 2x5aU1 GLU 62 HB2 -0.07 -0.04 -0.02 -0.04 2.09 1.92 2x5aU1 GLU 62 HB3 -0.10 -0.02 0.17 -0.04 1.99 2.00 2x5aU1 GLU 62 HG2 -0.06 0.10 -0.24 -0.04 2.34 2.10 2x5aU1 GLU 62 HG3 -0.06 -0.03 -0.19 -0.04 2.34 2.02 2x5aU1 PHE 63 H 0.00 0.71 0.37 -0.55 8.34 8.86 2x5aU1 PHE 63 HA -0.11 0.31 0.81 -0.75 4.62 4.88 2x5aU1 PHE 63 HB2 -0.75 -0.01 0.05 -0.04 3.15 2.41 2x5aU1 PHE 63 HB3 -0.44 -0.04 -0.09 -0.04 3.06 2.46 2x5aU1 PHE 63 HD2 -0.18 0.07 -0.24 -0.04 7.28 6.89 2x5aU1 PHE 63 HE2 -0.29 0.01 -0.16 -0.04 7.38 6.90 2x5aU1 PHE 63 HZ -0.18 -0.00 -0.13 -0.04 7.32 6.97 2x5aU1 LYS 64 H 0.17 0.91 0.25 -0.55 8.42 9.19 2x5aU1 LYS 64 HA 0.07 0.07 0.63 -0.75 4.32 4.34 2x5aU1 LYS 64 HB2 0.13 0.12 0.04 -0.04 1.87 2.12 2x5aU1 LYS 64 HB3 0.21 -0.07 0.11 -0.04 1.79 2.00 2x5aU1 LYS 64 HG2 0.07 0.00 -0.08 -0.04 1.46 1.41 2x5aU1 LYS 64 HG3 0.05 -0.01 -0.06 -0.04 1.46 1.39 2x5aU1 LYS 64 HD2 0.07 -0.00 -0.06 -0.04 1.69 1.65 2x5aU1 LYS 64 HD3 0.04 -0.02 -0.06 -0.04 1.68 1.60 2x5aU1 LYS 64 HE2 0.02 -0.02 -0.04 -0.04 2.99 2.91 2x5aU1 LYS 64 HE3 0.02 -0.01 -0.07 -0.04 2.99 2.89 2x5aU1 LEU 65 H 0.07 0.53 0.38 -0.55 8.37 8.80 2x5aU1 LEU 65 HA 0.19 0.25 0.84 -0.75 4.35 4.88 2x5aU1 LEU 65 HB2 0.14 -0.08 0.02 -0.04 1.64 1.68 2x5aU1 LEU 65 HB3 0.09 0.05 0.09 -0.04 1.64 1.83 2x5aU1 LEU 65 HG 0.05 -0.02 -0.35 -0.04 1.64 1.29 2x5aU1 LEU 65 HD13 0.07 0.03 -0.16 -0.04 0.93 0.83 2x5aU1 LEU 65 HD23 0.19 -0.02 -0.12 -0.04 0.89 0.90 2x5aU1 GLU 66 H 0.12 0.82 0.43 -0.55 8.60 9.43 2x5aU1 GLU 66 HA -0.01 0.29 1.06 -0.75 4.29 4.87 2x5aU1 GLU 66 HB2 0.33 0.05 0.05 -0.04 2.09 2.48 2x5aU1 GLU 66 HB3 -0.28 0.03 -0.05 -0.04 1.99 1.65 2x5aU1 GLU 66 HG2 0.01 -0.03 -0.00 -0.04 2.34 2.28 2x5aU1 GLU 66 HG3 -0.04 0.12 0.19 -0.04 2.34 2.57 2x5aU1 THR 67 H -0.21 0.42 0.39 -0.55 8.28 8.33 2x5aU1 THR 67 HA -0.17 0.29 1.03 -0.75 4.39 4.78 2x5aU1 THR 67 HB -0.08 -0.10 0.14 -0.04 4.32 4.24 2x5aU1 THR 67 HG23 -0.18 0.02 -0.09 -0.04 1.22 0.93 2x5aU1 PHE 68 H 0.06 0.30 0.22 -0.55 8.34 8.36 2x5aU1 PHE 68 HA 0.06 0.20 0.91 -0.75 4.62 5.04 2x5aU1 PHE 68 HB2 0.04 0.00 0.16 -0.04 3.15 3.31 2x5aU1 PHE 68 HB3 0.04 -0.03 0.18 -0.04 3.06 3.22 2x5aU1 PHE 68 HD2 0.05 0.10 -0.05 -0.04 7.28 7.34 2x5aU1 PHE 68 HE2 0.12 -0.02 -0.12 -0.04 7.38 7.32 2x5aU1 PHE 68 HZ 0.35 -0.03 -0.10 -0.04 7.32 7.50 2x5aU1 GLY 69 H 0.04 0.02 -0.11 -0.55 8.43 7.84 2x5aU1 GLY 69 HA2 0.07 0.02 0.35 -0.51 4.01 3.95 2x5aU1 GLY 69 HA3 0.05 -0.04 0.22 -0.51 4.01 3.72 2x5aU1 GLU 70 H 0.05 -0.01 0.19 -0.55 8.60 8.28 2x5aU1 GLU 70 HA 0.05 0.26 0.77 -0.75 4.29 4.62 2x5aU1 GLU 70 HB2 0.04 -0.08 0.09 -0.04 2.09 2.09 2x5aU1 GLU 70 HB3 0.03 0.02 0.11 -0.04 1.99 2.12 2x5aU1 GLU 70 HG2 0.04 0.09 0.01 -0.04 2.34 2.44 2x5aU1 GLU 70 HG3 0.05 -0.03 0.01 -0.04 2.34 2.33 2x5aU1 SER 71 H 0.04 -0.02 0.13 -0.55 8.46 8.07 2x5aU1 SER 71 HA 0.02 0.22 0.72 -0.75 4.49 4.70 2x5aU1 SER 71 HB2 0.03 -0.07 0.17 -0.04 3.95 4.04 2x5aU1 SER 71 HB3 0.03 0.18 -0.05 -0.04 3.93 4.05 2x5aU1 LEU 72 H 0.03 0.16 0.09 -0.55 8.37 8.11 2x5aU1 LEU 72 HA -0.04 0.24 0.45 -0.75 4.35 4.24 2x5aU1 LEU 72 HB2 0.03 -0.02 0.11 -0.04 1.64 1.72 2x5aU1 LEU 72 HB3 0.12 0.05 -0.05 -0.04 1.64 1.71 2x5aU1 LEU 72 HG -0.08 -0.06 -0.12 -0.04 1.64 1.35 2x5aU1 LEU 72 HD13 0.05 0.02 -0.02 -0.04 0.93 0.94 2x5aU1 LEU 72 HD23 -0.26 0.04 0.03 -0.04 0.89 0.66 2x5aU1 GLU 73 H 0.07 0.07 -0.08 -0.55 8.60 8.12 2x5aU1 GLU 73 HA 0.13 0.13 0.37 -0.75 4.29 4.16 2x5aU1 GLU 73 HB2 0.05 0.03 0.10 -0.04 2.09 2.23 2x5aU1 GLU 73 HB3 0.05 -0.03 0.06 -0.04 1.99 2.03 2x5aU1 GLU 73 HG2 0.05 0.01 -0.09 -0.04 2.34 2.27 2x5aU1 GLU 73 HG3 0.04 0.03 0.04 -0.04 2.34 2.41 2x5aU1 GLU 74 H 0.06 0.03 -0.25 -0.55 8.60 7.90 2x5aU1 GLU 74 HA 0.06 0.13 0.40 -0.75 4.29 4.12 2x5aU1 GLU 74 HB2 0.04 0.03 0.11 -0.04 2.09 2.24 2x5aU1 GLU 74 HB3 0.05 -0.11 0.16 -0.04 1.99 2.04 2x5aU1 GLU 74 HG2 0.05 0.01 -0.02 -0.04 2.34 2.34 2x5aU1 GLU 74 HG3 0.05 0.07 0.07 -0.04 2.34 2.48 2x5aU1 ASN 75 H 0.05 0.44 -0.18 -0.55 8.53 8.29 2x5aU1 ASN 75 HA -0.03 -0.03 0.52 -0.75 4.76 4.47 2x5aU1 ASN 75 HB2 0.03 0.17 0.15 -0.04 2.88 3.19 2x5aU1 ASN 75 HB3 0.20 0.02 0.05 -0.04 2.79 3.02 2x5aU1 ASN 75 HD21 0.03 0.07 -0.31 -0.04 7.03 6.78 2x5aU1 ASN 75 HD22 0.01 0.37 -0.24 -0.04 7.74 7.84 2x5aU1 TYR 76 H 0.15 0.46 -0.12 -0.55 8.29 8.23 2x5aU1 TYR 76 HA -0.04 0.06 0.49 -0.75 4.56 4.32 2x5aU1 TYR 76 HB2 0.03 0.10 0.16 -0.04 3.06 3.31 2x5aU1 TYR 76 HB3 0.03 -0.01 -0.03 -0.04 2.98 2.93 2x5aU1 TYR 76 HD2 0.06 0.02 -0.04 -0.04 7.15 7.15 2x5aU1 TYR 76 HE2 0.07 -0.02 -0.04 -0.04 6.85 6.81 2x5aU1 GLN 77 H 0.11 0.35 -0.21 -0.55 8.47 8.18 2x5aU1 GLN 77 HA 0.08 0.05 0.43 -0.75 4.36 4.17 2x5aU1 GLN 77 HB2 0.07 0.09 0.11 -0.04 2.15 2.38 2x5aU1 GLN 77 HB3 0.07 0.07 0.11 -0.04 2.02 2.23 2x5aU1 GLN 77 HG2 0.06 -0.02 -0.01 -0.04 2.40 2.39 2x5aU1 GLN 77 HG3 0.08 -0.02 -0.05 -0.04 2.39 2.37 2x5aU1 GLN 77 HE21 0.05 0.03 0.01 -0.04 6.97 7.02 2x5aU1 GLN 77 HE22 0.08 -0.03 0.06 -0.04 7.69 7.76 2x5aU1 LEU 78 H 0.01 0.30 -0.30 -0.55 8.37 7.83 2x5aU1 LEU 78 HA 0.16 0.05 0.57 -0.75 4.35 4.37 2x5aU1 LEU 78 HB2 -0.04 0.08 0.20 -0.04 1.64 1.84 2x5aU1 LEU 78 HB3 0.02 -0.03 -0.03 -0.04 1.64 1.55 2x5aU1 LEU 78 HG 0.09 0.09 0.03 -0.04 1.64 1.80 2x5aU1 LEU 78 HD13 0.05 -0.02 -0.09 -0.04 0.93 0.83 2x5aU1 LEU 78 HD23 0.23 -0.01 -0.01 -0.04 0.89 1.05 2x5aU1 MET 79 H -0.22 0.57 0.01 -0.55 8.47 8.28 2x5aU1 MET 79 HA -0.13 0.00 0.33 -0.75 4.52 3.96 2x5aU1 MET 79 HB2 -0.53 0.11 0.17 -0.04 2.15 1.86 2x5aU1 MET 79 HB3 -0.27 -0.00 0.00 -0.04 2.03 1.72 2x5aU1 MET 79 HG2 -0.62 -0.04 0.04 -0.04 2.63 1.96 2x5aU1 MET 79 HG3 -1.72 0.01 0.01 -0.04 2.56 0.83 2x5aU1 MET 79 HE3 0.00 0.02 -0.03 -0.04 2.10 2.05 2x5aU1 LYS 80 H -0.01 0.39 -0.34 -0.55 8.42 7.91 2x5aU1 LYS 80 HA -0.00 0.02 0.34 -0.75 4.32 3.93 2x5aU1 LYS 80 HB2 0.06 0.08 0.09 -0.04 1.87 2.05 2x5aU1 LYS 80 HB3 0.05 0.04 0.07 -0.04 1.79 1.90 2x5aU1 LYS 80 HG2 0.03 -0.01 -0.13 -0.04 1.46 1.31 2x5aU1 LYS 80 HG3 0.03 -0.02 0.01 -0.04 1.46 1.43 2x5aU1 LYS 80 HD2 0.03 -0.01 -0.03 -0.04 1.69 1.64 2x5aU1 LYS 80 HD3 0.04 0.00 -0.04 -0.04 1.68 1.63 2x5aU1 LYS 80 HE2 0.02 0.00 -0.04 -0.04 2.99 2.93 2x5aU1 LYS 80 HE3 0.02 -0.00 -0.03 -0.04 2.99 2.94 2x5aU1 ASP 81 H 0.07 0.36 -0.22 -0.55 8.40 8.06 2x5aU1 ASP 81 HA 0.09 0.03 0.45 -0.75 4.63 4.45 2x5aU1 ASP 81 HB2 0.28 0.07 0.26 -0.04 2.71 3.28 2x5aU1 ASP 81 HB3 0.45 -0.06 -0.01 -0.04 2.70 3.04 2x5aU1 PHE 82 H -0.05 0.69 0.05 -0.55 8.34 8.48 2x5aU1 PHE 82 HA -1.32 -0.01 0.31 -0.75 4.62 2.85 2x5aU1 PHE 82 HB2 -1.24 -0.06 0.05 -0.04 3.15 1.86 2x5aU1 PHE 82 HB3 -0.46 0.07 0.02 -0.04 3.06 2.65 2x5aU1 PHE 82 HD2 -1.43 0.00 -0.10 -0.04 7.28 5.72 2x5aU1 PHE 82 HE2 -0.15 -0.02 -0.12 -0.04 7.38 7.05 2x5aU1 PHE 82 HZ -0.15 -0.02 -0.13 -0.04 7.32 6.98 2x5aU1 VAL 83 H -0.16 0.42 -0.28 -0.55 8.24 7.68 2x5aU1 VAL 83 HA -0.43 0.03 0.44 -0.75 4.13 3.42 2x5aU1 VAL 83 HB -0.09 0.14 0.10 -0.04 2.12 2.23 2x5aU1 VAL 83 HG13 -0.10 -0.01 -0.11 -0.04 0.97 0.70 2x5aU1 VAL 83 HG23 -0.07 -0.01 -0.03 -0.04 0.95 0.80 2x5aU1 ASN 84 H -0.09 0.51 -0.03 -0.55 8.53 8.38 2x5aU1 ASN 84 HA -0.06 0.01 0.38 -0.75 4.76 4.33 2x5aU1 ASN 84 HB2 -0.01 0.18 0.17 -0.04 2.88 3.18 2x5aU1 ASN 84 HB3 -0.01 -0.06 0.08 -0.04 2.79 2.77 2x5aU1 ASN 84 HD21 0.00 -0.10 0.03 -0.04 7.03 6.93 2x5aU1 ASN 84 HD22 0.00 0.24 0.07 -0.04 7.74 8.02 2x5aU1 ASP 85 H -0.14 0.45 -0.42 -0.55 8.40 7.75 2x5aU1 ASP 85 HA 0.02 0.03 0.54 -0.75 4.63 4.46 2x5aU1 ASP 85 HB2 -0.16 0.20 0.04 -0.04 2.71 2.75 2x5aU1 ASP 85 HB3 0.12 -0.07 0.00 -0.04 2.70 2.71 2x5aU1 ILE 86 H -0.23 0.45 -0.20 -0.55 8.25 7.72 2x5aU1 ILE 86 HA -0.08 0.09 0.61 -0.75 4.18 4.04 2x5aU1 ILE 86 HB -0.21 0.14 0.12 -0.04 1.89 1.91 2x5aU1 ILE 86 HG12 -0.27 -0.07 -0.07 -0.04 1.49 1.04 2x5aU1 ILE 86 HG13 -0.60 0.16 0.03 -0.04 1.21 0.75 2x5aU1 ILE 86 HG23 0.09 -0.03 0.05 -0.04 0.93 1.00 2x5aU1 ILE 86 HD13 -0.83 -0.05 -0.08 -0.04 0.88 -0.13 2x5aU1 LEU 87 H -0.07 0.11 -0.41 -0.55 8.37 7.45 2x5aU1 LEU 87 HA -0.02 0.22 0.74 -0.75 4.35 4.53 2x5aU1 LEU 87 HB2 -0.03 0.03 0.04 -0.04 1.64 1.63 2x5aU1 LEU 87 HB3 -0.02 -0.02 0.03 -0.04 1.64 1.58 2x5aU1 LEU 87 HG -0.08 0.17 -0.15 -0.04 1.64 1.54 2x5aU1 LEU 87 HD13 -0.05 -0.04 -0.14 -0.04 0.93 0.66 2x5aU1 LEU 87 HD23 -0.04 0.01 -0.11 -0.04 0.89 0.70 2x5aU1 SER 88 H -0.02 0.24 -0.07 -0.55 8.46 8.06 2x5aU1 SER 88 HA -0.00 0.05 0.48 -0.75 4.49 4.26 2x5aU1 SER 88 HB2 0.01 -0.06 0.06 -0.04 3.95 3.92 2x5aU1 SER 88 HB3 0.00 0.04 0.12 -0.04 3.93 4.05 2x5aU1 LYS 89 H -0.02 0.18 -0.41 -0.55 8.42 7.62 2x5aU1 LYS 89 HA -0.02 0.04 0.68 -0.75 4.32 4.26 2x5aU1 LYS 89 HB2 -0.03 0.09 0.09 -0.04 1.87 1.97 2x5aU1 LYS 89 HB3 -0.09 0.10 -0.05 -0.04 1.79 1.71 2x5aU1 LYS 89 HG2 -0.08 0.17 -0.07 -0.04 1.46 1.44 2x5aU1 LYS 89 HG3 -0.09 -0.04 0.03 -0.04 1.46 1.32 2x5aU1 LYS 89 HD2 -0.01 0.05 -0.28 -0.04 1.69 1.40 2x5aU1 LYS 89 HD3 -0.01 -0.01 -0.08 -0.04 1.68 1.54 2x5aU1 LYS 89 HE2 -0.03 -0.01 -0.07 -0.04 2.99 2.85 2x5aU1 LYS 89 HE3 -0.00 -0.03 -0.05 -0.04 2.99 2.87 2x5aU1 LYS 90 H 0.02 0.13 0.06 -0.55 8.42 8.08 2x5aU1 LYS 90 HA 0.06 0.10 0.30 -0.75 4.32 4.03 2x5aU1 LYS 90 HB2 0.09 -0.01 0.07 -0.04 1.87 1.99 2x5aU1 LYS 90 HB3 0.06 0.02 0.10 -0.04 1.79 1.93 2x5aU1 LYS 90 HG2 0.12 -0.03 0.06 -0.04 1.46 1.57 2x5aU1 LYS 90 HG3 0.34 0.02 -0.14 -0.04 1.46 1.63 2x5aU1 LYS 90 HD2 0.08 0.00 0.02 -0.04 1.69 1.75 2x5aU1 LYS 90 HD3 0.17 0.03 -0.07 -0.04 1.68 1.77 2x5aU1 LYS 90 HE2 0.12 -0.07 -0.07 -0.04 2.99 2.93 2x5aU1 LYS 90 HE3 0.08 -0.00 -0.03 -0.04 2.99 3.00 2x5aU1 PHE 91 H 0.00 0.14 -0.26 -0.55 8.34 7.67 2x5aU1 PHE 91 HA 0.05 0.08 0.71 -0.75 4.62 4.71 2x5aU1 PHE 91 HB2 0.04 0.15 0.04 -0.04 3.15 3.33 2x5aU1 PHE 91 HB3 0.02 -0.03 -0.19 -0.04 3.06 2.82 2x5aU1 PHE 91 HD2 0.03 0.05 -0.19 -0.04 7.28 7.12 2x5aU1 PHE 91 HE2 0.03 -0.05 -0.12 -0.04 7.38 7.21 2x5aU1 PHE 91 HZ 0.02 -0.05 -0.09 -0.04 7.32 7.17 2x5aU1 VAL 92 H 0.15 0.33 0.20 -0.55 8.24 8.38 2x5aU1 VAL 92 HA -0.10 0.26 0.97 -0.75 4.13 4.50 2x5aU1 VAL 92 HB 0.07 -0.08 0.06 -0.04 2.12 2.13 2x5aU1 VAL 92 HG13 -0.00 0.01 -0.21 -0.04 0.97 0.73 2x5aU1 VAL 92 HG23 -0.02 0.03 -0.04 -0.04 0.95 0.88 2x5aU1 THR 93 H 0.02 0.53 0.28 -0.55 8.28 8.57 2x5aU1 THR 93 HA 0.23 0.21 1.10 -0.75 4.39 5.16 2x5aU1 THR 93 HB 0.13 -0.12 0.16 -0.04 4.32 4.45 2x5aU1 THR 93 HG23 0.28 0.02 -0.10 -0.04 1.22 1.38 2x5aU1 LEU 94 H 0.21 0.38 0.42 -0.55 8.37 8.84 2x5aU1 LEU 94 HA 0.15 0.20 0.80 -0.75 4.35 4.74 2x5aU1 LEU 94 HB2 0.03 0.00 0.07 -0.04 1.64 1.70 2x5aU1 LEU 94 HB3 0.24 -0.09 0.12 -0.04 1.64 1.87 2x5aU1 LEU 94 HG 0.25 -0.03 0.05 -0.04 1.64 1.86 2x5aU1 LEU 94 HD13 -0.03 -0.00 -0.09 -0.04 0.93 0.77 2x5aU1 LEU 94 HD23 0.54 -0.01 -0.21 -0.04 0.89 1.16 2x5aU1 GLU 95 H 0.25 0.24 0.36 -0.55 8.60 8.90 2x5aU1 GLU 95 HA 0.15 0.18 1.06 -0.75 4.29 4.92 2x5aU1 GLU 95 HB2 0.52 0.01 -0.03 -0.04 2.09 2.55 2x5aU1 GLU 95 HB3 0.19 -0.08 0.22 -0.04 1.99 2.28 2x5aU1 GLU 95 HG2 -0.06 0.04 -0.45 -0.04 2.34 1.84 2x5aU1 GLU 95 HG3 -0.35 0.06 -0.13 -0.04 2.34 1.88 2x5aU1 TYR 96 H 0.10 0.82 0.27 -0.55 8.29 8.93 2x5aU1 TYR 96 HA -0.17 0.11 0.85 -0.75 4.56 4.59 2x5aU1 TYR 96 HB2 -0.09 -0.06 -0.05 -0.04 3.06 2.81 2x5aU1 TYR 96 HB3 -0.41 -0.09 0.11 -0.04 2.98 2.55 2x5aU1 TYR 96 HD2 -1.03 0.01 -0.03 -0.04 7.15 6.06 2x5aU1 TYR 96 HE2 -0.30 -0.01 -0.06 -0.04 6.85 6.44 2x5aU1 GLN 97 H -0.16 0.53 0.26 -0.55 8.47 8.56 2x5aU1 GLN 97 HA -0.29 0.27 1.22 -0.75 4.36 4.81 2x5aU1 GLN 97 HB2 -0.13 -0.04 -0.04 -0.04 2.15 1.91 2x5aU1 GLN 97 HB3 -0.15 -0.05 0.21 -0.04 2.02 2.00 2x5aU1 GLN 97 HG2 -0.19 0.08 -0.14 -0.04 2.40 2.11 2x5aU1 GLN 97 HG3 -0.15 0.02 0.05 -0.04 2.39 2.26 2x5aU1 GLN 97 HE21 -0.04 -0.04 -0.05 -0.04 6.97 6.79 2x5aU1 GLN 97 HE22 -0.07 0.06 -0.06 -0.04 7.69 7.57 2x5aU1 THR 98 H -0.58 0.81 0.37 -0.55 8.28 8.33 2x5aU1 THR 98 HA -0.42 0.22 0.68 -0.75 4.39 4.12 2x5aU1 THR 98 HB -0.65 -0.07 0.15 -0.04 4.32 3.71 2x5aU1 THR 98 HG23 -0.85 -0.00 -0.20 -0.04 1.22 0.13 2x5aU1 GLU 99 H -0.30 0.20 0.11 -0.55 8.60 8.06 2x5aU1 GLU 99 HA -0.16 0.13 0.35 -0.75 4.29 3.85 2x5aU1 GLU 99 HB2 -0.16 -0.09 0.13 -0.04 2.09 1.94 2x5aU1 GLU 99 HB3 -0.11 0.00 0.06 -0.04 1.99 1.90 2x5aU1 GLU 99 HG2 -0.11 0.08 0.08 -0.04 2.34 2.36 2x5aU1 GLU 99 HG3 -0.15 0.12 0.13 -0.04 2.34 2.40 2x5aU1 ILE 100 H -0.34 -0.04 -0.16 -0.55 8.25 7.16 2x5aU1 ILE 100 HA -0.09 0.22 0.79 -0.75 4.18 4.35 2x5aU1 ILE 100 HB 0.01 0.02 0.01 -0.04 1.89 1.88 2x5aU1 ILE 100 HG12 -0.18 -0.05 0.03 -0.04 1.49 1.26 2x5aU1 ILE 100 HG13 -0.21 -0.02 -0.03 -0.04 1.21 0.91 2x5aU1 ILE 100 HG23 -0.05 -0.00 -0.05 -0.04 0.93 0.79 2x5aU1 ILE 100 HD13 0.12 0.01 -0.04 -0.04 0.88 0.92 2x5aU1 PHE 101 H -0.69 0.04 -0.08 -0.55 8.34 7.05 2x5aU1 PHE 101 HA -0.12 0.24 0.89 -0.75 4.62 4.87 2x5aU1 PHE 101 HB2 -0.17 -0.04 -0.01 -0.04 3.15 2.88 2x5aU1 PHE 101 HB3 -0.14 0.07 -0.22 -0.04 3.06 2.72 2x5aU1 PHE 101 HD2 -0.31 -0.00 -0.27 -0.04 7.28 6.66 2x5aU1 PHE 101 HE2 -0.86 0.04 -0.13 -0.04 7.38 6.39 2x5aU1 PHE 101 HZ -0.92 0.01 -0.09 -0.04 7.32 6.28 2x5aU1 GLN 102 H 0.07 0.16 0.06 -0.55 8.47 8.20 2x5aU1 GLN 102 HA -0.12 0.32 1.07 -0.75 4.36 4.87 2x5aU1 GLN 102 HB2 -0.08 0.03 -0.10 -0.04 2.15 1.96 2x5aU1 GLN 102 HB3 -0.02 -0.03 0.19 -0.04 2.02 2.12 2x5aU1 GLN 102 HG2 -0.31 0.03 -0.09 -0.04 2.40 1.98 2x5aU1 GLN 102 HG3 -0.13 -0.00 0.01 -0.04 2.39 2.22 2x5aU1 GLN 102 HE21 0.13 -0.02 -0.03 -0.04 6.97 7.02 2x5aU1 GLN 102 HE22 0.06 -0.01 -0.07 -0.04 7.69 7.64 2x5aU1 VAL 103 H 0.01 0.32 0.14 -0.55 8.24 8.15 2x5aU1 VAL 103 HA -0.05 0.16 0.72 -0.75 4.13 4.21 2x5aU1 VAL 103 HB 0.20 -0.07 0.06 -0.04 2.12 2.27 2x5aU1 VAL 103 HG13 -0.11 -0.01 -0.16 -0.04 0.97 0.66 2x5aU1 VAL 103 HG23 -0.57 -0.01 -0.03 -0.04 0.95 0.30 2x5aU1 TYR 104 H 0.21 0.23 0.32 -0.55 8.29 8.50 2x5aU1 TYR 104 HA 0.30 0.15 1.09 -0.75 4.56 5.35 2x5aU1 TYR 104 HB2 -0.85 0.02 0.07 -0.04 3.06 2.26 2x5aU1 TYR 104 HB3 0.02 0.11 0.12 -0.04 2.98 3.19 2x5aU1 TYR 104 HD2 -0.04 0.14 0.04 -0.04 7.15 7.25 2x5aU1 TYR 104 HE2 0.07 -0.05 0.03 -0.04 6.85 6.86 2x5aU1 ALA 105 H 0.46 0.71 0.39 -0.55 8.40 9.42 2x5aU1 ALA 105 HA 0.28 0.22 0.98 -0.75 4.34 5.07 2x5aU1 ALA 105 HB3 -0.03 -0.01 0.06 -0.04 1.41 1.38 2x5aU1 ASP 106 H 0.13 0.58 0.23 -0.55 8.40 8.79 2x5aU1 ASP 106 HA 0.34 0.21 0.87 -0.75 4.63 5.30 2x5aU1 ASP 106 HB2 -0.03 -0.18 0.28 -0.04 2.71 2.74 2x5aU1 ASP 106 HB3 -0.03 0.06 0.14 -0.04 2.70 2.83 2x5aU1 LEU 107 H 0.12 0.24 0.09 -0.55 8.37 8.27 2x5aU1 LEU 107 HA 0.08 0.18 0.61 -0.75 4.35 4.47 2x5aU1 LEU 107 HB2 -0.22 0.09 0.05 -0.04 1.64 1.52 2x5aU1 LEU 107 HB3 -0.05 -0.05 0.00 -0.04 1.64 1.51 2x5aU1 LEU 107 HG -0.03 -0.09 -0.04 -0.04 1.64 1.44 2x5aU1 LEU 107 HD13 -0.52 -0.00 -0.07 -0.04 0.93 0.29 2x5aU1 LEU 107 HD23 0.02 -0.01 -0.15 -0.04 0.89 0.71 2x5aU1 ALA 108 H 0.23 0.44 0.31 -0.55 8.40 8.83 2x5aU1 ALA 108 HA 0.21 0.12 0.79 -0.75 4.34 4.70 2x5aU1 ALA 108 HB3 0.10 0.02 0.08 -0.04 1.41 1.57 2x5aU1 LEU 109 H 0.17 0.27 0.13 -0.55 8.37 8.39 2x5aU1 LEU 109 HA -0.22 -0.03 0.52 -0.75 4.35 3.86 2x5aU1 LEU 109 HB2 0.03 0.06 0.12 -0.04 1.64 1.81 2x5aU1 LEU 109 HB3 -0.02 0.08 0.13 -0.04 1.64 1.78 2x5aU1 LEU 109 HG -0.13 0.04 -0.06 -0.04 1.64 1.44 2x5aU1 LEU 109 HD13 -0.11 -0.01 -0.28 -0.04 0.93 0.49 2x5aU1 LEU 109 HD23 -0.43 -0.01 -0.03 -0.04 0.89 0.37 2x5aU1 ALA 110 H -0.25 0.40 0.38 -0.55 8.40 8.39 2x5aU1 ALA 110 HA -0.04 0.19 0.81 -0.75 4.34 4.55 2x5aU1 ALA 110 HB3 -0.05 -0.05 -0.20 -0.04 1.41 1.07 2x5aU1 ASP 111 H -0.20 0.24 0.14 -0.55 8.40 8.03 2x5aU1 ASP 111 HA -0.08 0.11 0.52 -0.75 4.63 4.42 2x5aU1 ASP 111 HB2 -0.06 0.16 -0.04 -0.04 2.71 2.73 2x5aU1 ASP 111 HB3 -0.07 -0.11 -0.02 -0.04 2.70 2.46 2x5aU1 VAL 112 H -0.08 0.22 0.14 -0.55 8.24 7.97 2x5aU1 VAL 112 HA -0.08 0.22 1.02 -0.75 4.13 4.53 2x5aU1 VAL 112 HB -0.14 -0.03 0.01 -0.04 2.12 1.92 2x5aU1 VAL 112 HG13 -0.06 0.00 -0.06 -0.04 0.97 0.81 2x5aU1 VAL 112 HG23 -0.01 0.02 -0.03 -0.04 0.95 0.88 2x5aU1 THR 113 H -0.00 0.30 0.18 -0.55 8.28 8.20 2x5aU1 THR 113 HA 0.01 0.19 0.98 -0.75 4.39 4.81 2x5aU1 THR 113 HB 0.01 0.00 -0.02 -0.04 4.32 4.27 2x5aU1 THR 113 HG23 -0.01 0.02 -0.11 -0.04 1.22 1.08 2x5aU1 LYS 114 H 0.05 0.27 0.11 -0.55 8.42 8.29 2x5aU1 LYS 114 HA 0.19 0.13 0.82 -0.75 4.32 4.71 2x5aU1 LYS 114 HB2 0.11 0.01 -0.09 -0.04 1.87 1.85 2x5aU1 LYS 114 HB3 0.11 -0.00 0.09 -0.04 1.79 1.95 2x5aU1 LYS 114 HG2 0.30 0.02 -0.16 -0.04 1.46 1.58 2x5aU1 LYS 114 HG3 0.45 0.01 0.02 -0.04 1.46 1.90 2x5aU1 LYS 114 HD2 0.14 -0.00 -0.08 -0.04 1.69 1.72 2x5aU1 LYS 114 HD3 0.18 -0.00 -0.06 -0.04 1.68 1.76 2x5aU1 LYS 114 HE2 0.49 -0.00 -0.08 -0.04 2.99 3.36 2x5aU1 LYS 114 HE3 0.49 0.01 -0.05 -0.04 2.99 3.40 2x5aU1 THR 115 H 0.09 0.23 0.11 -0.55 8.28 8.17 2x5aU1 THR 115 HA -0.03 0.19 0.81 -0.75 4.39 4.61 2x5aU1 THR 115 HB -0.11 -0.07 0.10 -0.04 4.32 4.20 2x5aU1 THR 115 HG23 -0.02 0.01 -0.14 -0.04 1.22 1.02 2x5aU1 GLU 116 H -0.18 0.17 0.08 -0.55 8.60 8.12 2x5aU1 GLU 116 HA -1.09 0.26 0.87 -0.75 4.29 3.58 2x5aU1 GLU 116 HB2 -0.13 0.01 0.11 -0.04 2.09 2.04 2x5aU1 GLU 116 HB3 -0.19 0.01 0.20 -0.04 1.99 1.97 2x5aU1 GLU 116 HG2 0.11 0.05 -0.08 -0.04 2.34 2.38 2x5aU1 GLU 116 HG3 0.02 -0.02 -0.19 -0.04 2.34 2.11 2x5aU1 GLY 117 H -0.43 0.09 -0.39 -0.55 8.43 7.16 2x5aU1 GLY 117 HA2 -0.26 0.14 0.75 -0.51 4.01 4.12 2x5aU1 GLY 117 HA3 -0.22 0.01 0.32 -0.51 4.01 3.61 2x5aU1 TYR 118 H -0.31 0.22 -0.01 -0.55 8.29 7.64 2x5aU1 TYR 118 HA -0.22 0.35 0.80 -0.75 4.56 4.73 2x5aU1 TYR 118 HB2 -0.13 -0.01 0.00 -0.04 3.06 2.88 2x5aU1 TYR 118 HB3 -0.19 -0.21 -0.12 -0.04 2.98 2.43 2x5aU1 TYR 118 HD2 -0.43 0.11 -0.16 -0.04 7.15 6.63 2x5aU1 TYR 118 HE2 -1.08 -0.02 -0.05 -0.04 6.85 5.65 2x5aU1 GLY 119 H 0.05 0.34 0.06 -0.55 8.43 8.33 2x5aU1 GLY 119 HA2 0.01 0.18 0.64 -0.51 4.01 4.33 2x5aU1 GLY 119 HA3 0.01 -0.00 0.36 -0.51 4.01 3.87 2x5aU1 LYS 120 H 0.02 0.23 0.13 -0.55 8.42 8.26 2x5aU1 LYS 120 HA 0.02 0.17 0.90 -0.75 4.32 4.66 2x5aU1 LYS 120 HB2 0.04 0.04 0.11 -0.04 1.87 2.01 2x5aU1 LYS 120 HB3 0.03 0.04 -0.00 -0.04 1.79 1.82 2x5aU1 LYS 120 HG2 0.02 0.07 -0.09 -0.04 1.46 1.42 2x5aU1 LYS 120 HG3 0.02 -0.01 -0.08 -0.04 1.46 1.35 2x5aU1 LYS 120 HD2 0.03 0.02 -0.01 -0.04 1.69 1.69 2x5aU1 LYS 120 HD3 0.02 -0.00 0.00 -0.04 1.68 1.66 2x5aU1 LYS 120 HE2 0.02 0.01 -0.02 -0.04 2.99 2.95 2x5aU1 LYS 120 HE3 0.02 0.00 -0.03 -0.04 2.99 2.94 2x5aU1 ASN 121 H 0.02 0.20 0.09 -0.55 8.53 8.28 2x5aU1 ASN 121 HA 0.01 0.00 0.23 -0.75 4.76 4.25 2x5aU1 ASN 121 HB2 0.03 0.22 -0.12 -0.04 2.88 2.97 2x5aU1 ASN 121 HB3 0.02 -0.05 -0.18 -0.04 2.79 2.54 2x5aU1 ASN 121 HD21 0.03 -0.01 -0.05 -0.04 7.03 6.96 2x5aU1 ASN 121 HD22 0.04 0.10 -0.17 -0.04 7.74 7.67 2x5aU1 GLY 122 H -0.02 0.11 -0.42 -0.55 8.43 7.55 2x5aU1 GLY 122 HA2 -0.19 0.05 0.09 -0.51 4.01 3.46 2x5aU1 GLY 122 HA3 -0.24 -0.01 0.28 -0.51 4.01 3.53 2x5aU1 THR 123 H -0.01 0.04 -0.42 -0.55 8.28 7.35 2x5aU1 THR 123 HA 0.09 0.04 0.44 -0.75 4.39 4.21 2x5aU1 THR 123 HB 0.02 0.24 0.03 -0.04 4.32 4.57 2x5aU1 THR 123 HG23 0.01 -0.08 0.04 -0.04 1.22 1.15 2x5aU1 PHE 124 H 0.22 0.11 0.24 -0.55 8.34 8.37 2x5aU1 PHE 124 HA 0.08 0.22 0.88 -0.75 4.62 5.04 2x5aU1 PHE 124 HB2 -0.05 -0.09 0.13 -0.04 3.15 3.10 2x5aU1 PHE 124 HB3 0.01 0.06 -0.07 -0.04 3.06 3.02 2x5aU1 PHE 124 HD2 -0.05 -0.05 0.01 -0.04 7.28 7.15 2x5aU1 PHE 124 HE2 -0.29 -0.04 -0.09 -0.04 7.38 6.92 2x5aU1 PHE 124 HZ -0.79 -0.04 -0.08 -0.04 7.32 6.37 2x5aU1 SER 125 H 0.08 0.29 0.11 -0.55 8.46 8.38 2x5aU1 SER 125 HA 0.06 0.22 0.82 -0.75 4.49 4.83 2x5aU1 SER 125 HB2 0.01 -0.01 -0.04 -0.04 3.95 3.87 2x5aU1 SER 125 HB3 0.01 -0.01 0.16 -0.04 3.93 4.05 2x5aU1 GLU 126 H 0.08 0.88 0.29 -0.55 8.60 9.30 2x5aU1 GLU 126 HA 0.04 0.10 0.88 -0.75 4.29 4.56 2x5aU1 GLU 126 HB2 0.08 -0.04 -0.04 -0.04 2.09 2.05 2x5aU1 GLU 126 HB3 0.06 0.08 0.15 -0.04 1.99 2.24 2x5aU1 GLU 126 HG2 0.21 -0.12 -0.32 -0.04 2.34 2.07 2x5aU1 GLU 126 HG3 0.20 0.06 0.03 -0.04 2.34 2.59 2x5aU1 LYS 127 H 0.01 0.13 0.20 -0.55 8.42 8.21 2x5aU1 LYS 127 HA 0.01 0.29 1.06 -0.75 4.32 4.92 2x5aU1 LYS 127 HB2 -0.01 -0.05 0.12 -0.04 1.87 1.89 2x5aU1 LYS 127 HB3 -0.02 0.03 -0.05 -0.04 1.79 1.70 2x5aU1 LYS 127 HG2 0.00 0.08 -0.13 -0.04 1.46 1.38 2x5aU1 LYS 127 HG3 0.01 -0.06 -0.18 -0.04 1.46 1.18 2x5aU1 LYS 127 HD2 -0.01 -0.03 -0.04 -0.04 1.69 1.57 2x5aU1 LYS 127 HD3 -0.02 0.01 -0.07 -0.04 1.68 1.56 2x5aU1 LYS 127 HE2 0.00 0.05 -0.09 -0.04 2.99 2.91 2x5aU1 LYS 127 HE3 0.01 -0.01 -0.09 -0.04 2.99 2.86 2x5aU1 ILE 128 H -0.03 0.70 0.41 -0.55 8.25 8.77 2x5aU1 ILE 128 HA -0.13 0.26 1.05 -0.75 4.18 4.60 2x5aU1 ILE 128 HB -0.01 -0.02 -0.01 -0.04 1.89 1.82 2x5aU1 ILE 128 HG12 -0.66 0.02 -0.16 -0.04 1.49 0.65 2x5aU1 ILE 128 HG13 -0.30 -0.00 0.01 -0.04 1.21 0.88 2x5aU1 ILE 128 HG23 -0.11 0.00 0.05 -0.04 0.93 0.84 2x5aU1 ILE 128 HD13 0.11 -0.01 -0.08 -0.04 0.88 0.86 2x5aU1 THR 129 H -0.21 0.55 0.32 -0.55 8.28 8.39 2x5aU1 THR 129 HA -0.07 0.18 0.97 -0.75 4.39 4.72 2x5aU1 THR 129 HB -0.10 -0.11 0.05 -0.04 4.32 4.11 2x5aU1 THR 129 HG23 -0.04 0.01 -0.11 -0.04 1.22 1.03 2x5aU1 PHE 130 H 0.09 0.50 0.27 -0.55 8.34 8.65 2x5aU1 PHE 130 HA 0.02 0.04 1.02 -0.75 4.62 4.95 2x5aU1 PHE 130 HB2 0.08 0.09 0.11 -0.04 3.15 3.39 2x5aU1 PHE 130 HB3 0.07 0.00 -0.06 -0.04 3.06 3.03 2x5aU1 PHE 130 HD2 0.11 0.03 -0.30 -0.04 7.28 7.07 2x5aU1 PHE 130 HE2 0.03 0.01 -0.13 -0.04 7.38 7.25 2x5aU1 PHE 130 HZ 0.16 0.01 -0.11 -0.04 7.32 7.34 2x5aU1 ASP 131 H 0.16 0.84 0.35 -0.55 8.40 9.20 2x5aU1 ASP 131 HA 0.04 0.04 0.70 -0.75 4.63 4.65 2x5aU1 ASP 131 HB2 0.06 0.13 0.13 -0.04 2.71 2.99 2x5aU1 ASP 131 HB3 0.02 0.07 -0.03 -0.04 2.70 2.71 2x5aU1 ILE 132 H -0.01 0.16 0.07 -0.55 8.25 7.92 2x5aU1 ILE 132 HA -0.02 0.04 0.55 -0.75 4.18 3.99 2x5aU1 ILE 132 HB -0.06 0.05 -0.04 -0.04 1.89 1.80 2x5aU1 ILE 132 HG12 -0.04 -0.08 -0.21 -0.04 1.49 1.13 2x5aU1 ILE 132 HG13 -0.10 0.12 -0.23 -0.04 1.21 0.96 2x5aU1 ILE 132 HG23 -0.13 0.01 -0.43 -0.04 0.93 0.34 2x5aU1 ILE 132 HD13 -0.13 -0.01 -0.15 -0.04 0.88 0.55 2x5aU1 ILE 133 H -0.04 0.35 0.16 -0.55 8.25 8.18 2x5aU1 ILE 133 HA -0.10 0.11 0.71 -0.75 4.18 4.16 2x5aU1 ILE 133 HB -0.13 0.22 0.29 -0.04 1.89 2.22 2x5aU1 ILE 133 HG12 -0.10 -0.04 -0.04 -0.04 1.49 1.27 2x5aU1 ILE 133 HG13 -0.03 -0.04 -0.21 -0.04 1.21 0.89 2x5aU1 ILE 133 HG23 -0.29 -0.03 -0.05 -0.04 0.93 0.52 2x5aU1 ILE 133 HD13 -0.07 0.03 -0.16 -0.04 0.88 0.64 2x5aU1 THR 134 H -0.09 0.16 0.19 -0.55 8.28 8.00 2x5aU1 THR 134 HA -0.15 0.19 0.77 -0.75 4.39 4.45 2x5aU1 THR 134 HB -0.22 -0.08 0.02 -0.04 4.32 4.01 2x5aU1 THR 134 HG23 -0.19 0.01 -0.23 -0.04 1.22 0.76 2x5aU1 LYS 135 H -0.12 0.25 0.07 -0.55 8.42 8.07 2x5aU1 LYS 135 HA -0.34 -0.01 0.94 -0.75 4.32 4.16 2x5aU1 LYS 135 HB2 -0.26 -0.05 -0.00 -0.04 1.87 1.51 2x5aU1 LYS 135 HB3 -0.31 0.14 0.10 -0.04 1.79 1.68 2x5aU1 LYS 135 HG2 -1.57 -0.12 0.07 -0.04 1.46 -0.21 2x5aU1 LYS 135 HG3 -0.59 -0.03 -0.02 -0.04 1.46 0.78 2x5aU1 LYS 135 HD2 -0.30 0.03 0.03 -0.04 1.69 1.41 2x5aU1 LYS 135 HD3 -1.01 0.04 -0.02 -0.04 1.68 0.65 2x5aU1 LYS 135 HE2 0.02 0.36 -0.03 -0.04 2.99 3.30 2x5aU1 LYS 135 HE3 -0.63 -0.17 0.02 -0.04 2.99 2.17 2x5aU1 TRP 136 H -0.22 0.05 0.18 -0.55 7.97 7.43 2x5aU1 TRP 136 HA 0.19 0.11 0.48 -0.75 4.62 4.64 2x5aU1 TRP 136 HB2 0.04 0.38 0.10 -0.04 3.23 3.71 2x5aU1 TRP 136 HB3 0.01 -0.12 -0.01 -0.04 3.23 3.07 2x5aU1 TRP 136 HD1 -0.07 0.05 -0.21 -0.04 7.22 6.94 2x5aU1 TRP 136 HE1 -0.12 0.26 0.10 -0.04 10.20 10.40 2x5aU1 TRP 136 HE3 0.15 0.07 -0.26 -0.04 7.59 7.50 2x5aU1 TRP 136 HZ2 -0.09 0.03 0.04 -0.04 7.44 7.38 2x5aU1 TRP 136 HZ3 0.17 -0.05 -0.22 -0.04 7.13 6.99 2x5aU1 TRP 136 HH2 -0.04 -0.02 -0.08 -0.04 7.19 7.01 2x5aU1 TYR 137 H 0.44 0.34 0.29 -0.55 8.29 8.82 2x5aU1 TYR 137 HA 0.31 0.25 0.72 -0.75 4.56 5.08 2x5aU1 TYR 137 HB2 0.40 -0.04 -0.35 -0.04 3.06 3.02 2x5aU1 TYR 137 HB3 0.44 0.02 -0.39 -0.04 2.98 3.01 2x5aU1 TYR 137 HD2 0.24 0.05 -0.28 -0.04 7.15 7.12 2x5aU1 TYR 137 HE2 0.22 -0.03 -0.37 -0.04 6.85 6.63 2x5aU1 THR 138 H 0.25 0.62 0.26 -0.55 8.28 8.86 2x5aU1 THR 138 HA 0.22 0.14 0.76 -0.75 4.39 4.75 2x5aU1 THR 138 HB 0.13 0.06 -0.03 -0.04 4.32 4.43 2x5aU1 THR 138 HG23 0.10 0.01 -0.05 -0.04 1.22 1.25 2x5aU1 TYR 139 H 0.41 0.27 0.15 -0.55 8.29 8.57 2x5aU1 TYR 139 HA 0.03 0.15 0.73 -0.75 4.56 4.71 2x5aU1 TYR 139 HB2 -0.46 -0.01 -0.02 -0.04 3.06 2.53 2x5aU1 TYR 139 HB3 -0.17 0.01 0.16 -0.04 2.98 2.93 2x5aU1 TYR 139 HD2 -0.02 -0.00 -0.14 -0.04 7.15 6.95 2x5aU1 TYR 139 HE2 -0.00 -0.01 -0.11 -0.04 6.85 6.69 2x5aU1 GLU 140 H -0.11 0.77 0.23 -0.55 8.60 8.94 2x5aU1 GLU 140 HA 0.02 0.16 0.89 -0.75 4.29 4.59 2x5aU1 GLU 140 HB2 0.01 0.01 -0.02 -0.04 2.09 2.05 2x5aU1 GLU 140 HB3 0.02 0.03 0.02 -0.04 1.99 2.02 2x5aU1 GLU 140 HG2 0.06 0.05 -0.10 -0.04 2.34 2.31 2x5aU1 GLU 140 HG3 0.07 -0.09 -0.35 -0.04 2.34 1.93 2x5aU1 ASN 141 H 0.00 0.19 0.16 -0.55 8.53 8.34 2x5aU1 ASN 141 HA -0.00 0.14 0.83 -0.75 4.76 4.97 2x5aU1 ASN 141 HB2 0.02 -0.02 0.12 -0.04 2.88 2.95 2x5aU1 ASN 141 HB3 0.03 -0.01 0.17 -0.04 2.79 2.93 2x5aU1 ASN 141 HD21 0.05 -0.01 -0.01 -0.04 7.03 7.02 2x5aU1 ASN 141 HD22 0.03 -0.03 -0.00 -0.04 7.74 7.70 2x5aU1 LEU 142 H 0.13 0.40 0.18 -0.55 8.37 8.54 2x5aU1 LEU 142 HA 0.10 0.14 0.83 -0.75 4.35 4.66 2x5aU1 LEU 142 HB2 0.12 -0.07 -0.07 -0.04 1.64 1.58 2x5aU1 LEU 142 HB3 0.27 -0.08 -0.04 -0.04 1.64 1.76 2x5aU1 LEU 142 HG 0.09 -0.04 -0.11 -0.04 1.64 1.54 2x5aU1 LEU 142 HD13 0.33 -0.01 -0.30 -0.04 0.93 0.91 2x5aU1 LEU 142 HD23 0.10 0.05 0.04 -0.04 0.89 1.04 2x5aU1 THR 143 H 0.03 0.27 0.22 -0.55 8.28 8.26 2x5aU1 THR 143 HA 0.05 0.10 0.87 -0.75 4.39 4.67 2x5aU1 THR 143 HB -0.22 0.06 0.03 -0.04 4.32 4.15 2x5aU1 THR 143 HG23 -0.26 0.02 0.10 -0.04 1.22 1.04 2x5aU1 PHE 144 H -0.92 0.10 0.15 -0.55 8.34 7.11 2x5aU1 PHE 144 HA -0.88 0.06 0.58 -0.75 4.62 3.63 2x5aU1 PHE 144 HB2 -1.07 0.03 -0.10 -0.04 3.15 1.96 2x5aU1 PHE 144 HB3 -3.03 -0.03 0.03 -0.04 3.06 -0.01 2x5aU1 PHE 144 HD2 -0.51 0.04 -0.10 -0.04 7.28 6.67 2x5aU1 PHE 144 HE2 -0.12 0.01 -0.05 -0.04 7.38 7.18 2x5aU1 PHE 144 HZ -0.09 -0.00 -0.03 -0.04 7.32 7.16 2x5aU1 ASP 145 H -0.21 0.65 0.38 -0.55 8.40 8.68 2x5aU1 ASP 145 HA -0.35 0.15 0.95 -0.75 4.63 4.63 2x5aU1 ASP 145 HB2 -0.09 -0.04 0.16 -0.04 2.71 2.69 2x5aU1 ASP 145 HB3 -0.12 0.03 0.11 -0.04 2.70 2.68 2x5aU1 LYS 146 H -0.16 0.15 0.19 -0.55 8.42 8.04 2x5aU1 LYS 146 HA 0.03 0.27 0.94 -0.75 4.32 4.81 2x5aU1 LYS 146 HB2 -0.05 -0.02 0.02 -0.04 1.87 1.78 2x5aU1 LYS 146 HB3 -0.04 -0.04 -0.03 -0.04 1.79 1.64 2x5aU1 LYS 146 HG2 0.03 -0.06 -0.03 -0.04 1.46 1.37 2x5aU1 LYS 146 HG3 0.03 0.05 0.07 -0.04 1.46 1.57 2x5aU1 LYS 146 HD2 0.23 0.03 0.01 -0.04 1.69 1.92 2x5aU1 LYS 146 HD3 0.28 -0.06 -0.03 -0.04 1.68 1.83 2x5aU1 LYS 146 HE2 0.05 0.00 0.00 -0.04 2.99 3.00 2x5aU1 LYS 146 HE3 0.05 -0.12 0.04 -0.04 2.99 2.92 2x5aU1 ILE 147 H -0.00 0.38 0.17 -0.55 8.25 8.26 2x5aU1 ILE 147 HA -0.03 0.12 0.88 -0.75 4.18 4.40 2x5aU1 ILE 147 HB -0.02 0.07 0.11 -0.04 1.89 2.01 2x5aU1 ILE 147 HG12 -0.01 0.10 -0.19 -0.04 1.49 1.34 2x5aU1 ILE 147 HG13 -0.02 -0.03 -0.11 -0.04 1.21 1.02 2x5aU1 ILE 147 HG23 -0.03 -0.01 -0.07 -0.04 0.93 0.78 2x5aU1 ILE 147 HD13 -0.02 0.02 -0.27 -0.04 0.88 0.57 2x5aU1 GLN 148 H -0.02 0.21 0.14 -0.55 8.47 8.24 2x5aU1 GLN 148 HA -0.01 0.11 0.91 -0.75 4.36 4.61 2x5aU1 GLN 148 HB2 -0.02 0.01 0.04 -0.04 2.15 2.13 2x5aU1 GLN 148 HB3 -0.01 0.08 -0.04 -0.04 2.02 2.01 2x5aU1 GLN 148 HG2 -0.01 0.01 -0.07 -0.04 2.40 2.29 2x5aU1 GLN 148 HG3 -0.02 -0.02 -0.28 -0.04 2.39 2.03 2x5aU1 GLN 148 HE21 -0.01 -0.00 -0.03 -0.04 6.97 6.89 2x5aU1 GLN 148 HE22 -0.01 -0.00 -0.05 -0.04 7.69 7.59 2x5aU1 ASN 149 H -0.01 0.08 0.14 -0.55 8.53 8.20 2x5aU1 ASN 149 HA -0.07 -0.01 0.49 -0.75 4.76 4.41 2x5aU1 ASN 149 HB2 0.03 -0.04 0.14 -0.04 2.88 2.97 2x5aU1 ASN 149 HB3 0.06 0.16 -0.11 -0.04 2.79 2.86 2x5aU1 ASN 149 HD21 0.01 0.15 0.04 -0.04 7.03 7.18 2x5aU1 ASN 149 HD22 0.11 0.01 0.01 -0.04 7.74 7.84 2x5aU1 GLY 150 H -0.04 0.25 0.31 -0.55 8.43 8.40 2x5aU1 GLY 150 HA2 0.02 -0.01 0.51 -0.51 4.01 4.02 2x5aU1 GLY 150 HA3 0.02 0.15 0.43 -0.51 4.01 4.10 2x5aU1 LYS 151 H 0.04 0.07 0.15 -0.55 8.42 8.13 2x5aU1 LYS 151 HA 0.07 0.06 0.47 -0.75 4.32 4.16 2x5aU1 LYS 151 HB2 0.02 -0.01 0.05 -0.04 1.87 1.89 2x5aU1 LYS 151 HB3 0.02 0.03 0.03 -0.04 1.79 1.84 2x5aU1 LYS 151 HG2 0.03 0.02 0.02 -0.04 1.46 1.49 2x5aU1 LYS 151 HG3 0.02 -0.00 0.08 -0.04 1.46 1.52 2x5aU1 LYS 151 HD2 0.01 -0.00 0.01 -0.04 1.69 1.67 2x5aU1 LYS 151 HD3 0.01 -0.00 0.01 -0.04 1.68 1.66 2x5aU1 LYS 151 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 2x5aU1 LYS 151 HE3 0.01 0.01 0.01 -0.04 2.99 2.97 2x5aU1 VAL 152 H 0.03 0.11 0.15 -0.55 8.24 7.97 2x5aU1 VAL 152 HA 0.04 0.12 0.67 -0.75 4.13 4.20 2x5aU1 VAL 152 HB -0.06 -0.01 0.09 -0.04 2.12 2.10 2x5aU1 VAL 152 HG13 -0.09 -0.01 -0.12 -0.04 0.97 0.71 2x5aU1 VAL 152 HG23 -0.15 0.01 0.00 -0.04 0.95 0.76 2x5aU1 ILE 153 H 0.00 0.23 0.17 -0.55 8.25 8.10 2x5aU1 ILE 153 HA -0.01 0.14 0.82 -0.75 4.18 4.38 2x5aU1 ILE 153 HB 0.00 -0.01 0.02 -0.04 1.89 1.86 2x5aU1 ILE 153 HG12 0.00 0.02 -0.12 -0.04 1.49 1.34 2x5aU1 ILE 153 HG13 0.01 -0.06 -0.76 -0.04 1.21 0.36 2x5aU1 ILE 153 HG23 -0.00 0.03 -0.06 -0.04 0.93 0.85 2x5aU1 ILE 153 HD13 0.01 0.02 -0.09 -0.04 0.88 0.78 2x5aU1 ALA 154 H -0.01 0.19 0.13 -0.55 8.40 8.16 2x5aU1 ALA 154 HA -0.02 0.03 0.50 -0.75 4.34 4.09 2x5aU1 ALA 154 HB3 -0.01 0.02 0.11 -0.04 1.41 1.49 2x5aU1 GLY 155 H -0.02 0.19 0.23 -0.55 8.43 8.28 2x5aU1 GLY 155 HA2 -0.00 -0.01 0.44 -0.51 4.01 3.93 2x5aU1 GLY 155 HA3 -0.00 0.11 0.60 -0.51 4.01 4.21 2x5aU1 MET 156 H -0.01 0.08 -0.66 -0.55 8.47 7.33 2x5aU1 MET 156 HA -0.00 0.36 0.69 -0.75 4.52 4.81 2x5aU1 MET 156 HB2 -0.00 -0.10 -0.03 -0.04 2.15 1.98 2x5aU1 MET 156 HB3 -0.00 0.02 -0.01 -0.04 2.03 2.00 2x5aU1 MET 156 HG2 0.00 0.04 -0.10 -0.04 2.63 2.53 2x5aU1 MET 156 HG3 -0.00 -0.03 -0.08 -0.04 2.56 2.41 2x5aU1 MET 156 HE3 -0.00 0.00 0.04 -0.04 2.10 2.10 2x5aU1 SER 157 H -0.02 0.28 0.16 -0.55 8.46 8.33 2x5aU1 SER 157 HA -0.01 0.45 0.85 -0.75 4.49 5.02 2x5aU1 SER 157 HB2 -0.04 -0.03 0.02 -0.04 3.95 3.86 2x5aU1 SER 157 HB3 0.01 -0.06 0.08 -0.04 3.93 3.91 2x5aU1 LYS 158 H -0.09 0.15 0.01 -0.55 8.42 7.95 2x5aU1 LYS 158 HA -0.52 0.18 0.75 -0.75 4.32 3.97 2x5aU1 LYS 158 HB2 -0.41 0.01 -0.08 -0.04 1.87 1.35 2x5aU1 LYS 158 HB3 -0.27 -0.06 0.14 -0.04 1.79 1.55 2x5aU1 LYS 158 HG2 -0.83 -0.01 -0.19 -0.04 1.46 0.39 2x5aU1 LYS 158 HG3 -1.66 0.04 -0.05 -0.04 1.46 -0.25 2x5aU1 LYS 158 HD2 -0.62 0.01 -0.05 -0.04 1.69 0.98 2x5aU1 LYS 158 HD3 -0.23 -0.03 -0.04 -0.04 1.68 1.35 2x5aU1 LYS 158 HE2 -0.53 -0.01 -0.07 -0.04 2.99 2.34 2x5aU1 LYS 158 HE3 -1.47 0.02 -0.07 -0.04 2.99 1.44 2x5aU1 ILE 159 H -0.33 0.48 0.15 -0.55 8.25 7.99 2x5aU1 ILE 159 HA -0.22 0.11 0.50 -0.75 4.18 3.81 2x5aU1 ILE 159 HB -0.07 0.01 -0.18 -0.04 1.89 1.61 2x5aU1 ILE 159 HG12 -0.09 -0.02 -0.29 -0.04 1.49 1.05 2x5aU1 ILE 159 HG13 -0.10 0.07 -0.05 -0.04 1.21 1.09 2x5aU1 ILE 159 HG23 -0.12 0.01 -0.14 -0.04 0.93 0.64 2x5aU1 ILE 159 HD13 -0.04 -0.04 -0.14 -0.04 0.88 0.62 2x5aU1 TYR 160 H 0.08 0.21 -0.02 -0.55 8.29 8.01 2x5aU1 TYR 160 HA 0.05 0.11 0.65 -0.75 4.56 4.61 2x5aU1 TYR 160 HB2 0.00 -0.01 0.18 -0.04 3.06 3.19 2x5aU1 TYR 160 HB3 0.02 0.12 0.11 -0.04 2.98 3.19 2x5aU1 TYR 160 HD2 0.05 0.02 -0.09 -0.04 7.15 7.08 2x5aU1 TYR 160 HE2 0.11 0.01 -0.07 -0.04 6.85 6.86 2x5aU1 GLY 161 H 0.04 0.36 0.01 -0.55 8.43 8.29 2x5aU1 GLY 161 HA2 0.03 0.23 0.81 -0.51 4.01 4.57 2x5aU1 GLY 161 HA3 0.01 -0.02 0.27 -0.51 4.01 3.76 2x5aU1 GLY 162 H 0.01 0.09 0.11 -0.55 8.43 8.09 2x5aU1 GLY 162 HA2 0.01 0.02 0.32 -0.51 4.01 3.84 2x5aU1 GLY 162 HA3 0.01 0.04 0.44 -0.51 4.01 3.98 2x5aU1 THR 163 H 0.01 0.09 0.15 -0.55 8.28 7.99 2x5aU1 THR 163 HA 0.01 -0.01 0.43 -0.75 4.39 4.06 2x5aU1 THR 163 HB 0.01 0.10 0.02 -0.04 4.32 4.40 2x5aU1 THR 163 HG23 0.00 -0.01 0.05 -0.04 1.22 1.22 2x5aU1 ALA 164 H 0.01 0.07 0.17 -0.55 8.40 8.09 2x5aU1 ALA 164 HA 0.01 -0.08 0.44 -0.75 4.34 3.95 2x5aU1 ALA 164 HB3 0.00 0.02 0.10 -0.04 1.41 1.49 2x5aU1 PRO 165 HA -0.00 -0.02 0.31 -0.51 4.44 4.21 2x5aU1 PRO 165 HB2 -0.04 0.03 0.21 -0.04 2.28 2.43 2x5aU1 PRO 165 HB3 -0.02 -0.02 0.09 -0.04 2.02 2.03 2x5aU1 PRO 165 HG2 -0.02 0.04 0.10 -0.04 2.03 2.12 2x5aU1 PRO 165 HG3 -0.01 -0.01 0.07 -0.04 2.03 2.03 2x5aU1 PRO 165 HD2 0.01 0.15 0.13 -0.04 3.68 3.92 2x5aU1 PRO 165 HD3 -0.00 0.12 0.41 -0.04 3.65 4.14 2x5aU1 GLY 166 H 0.03 0.22 0.04 -0.55 8.43 8.18 2x5aU1 GLY 166 HA2 0.09 0.17 -0.05 -0.51 4.01 3.70 2x5aU1 GLY 166 HA3 0.17 0.00 0.37 -0.51 4.01 4.04 2x5aU1 ASN 167 H 0.10 0.08 0.19 -0.55 8.53 8.35 2x5aU1 ASN 167 HA 0.08 0.10 0.61 -0.75 4.76 4.79 2x5aU1 ASN 167 HB2 -0.00 -0.03 -0.02 -0.04 2.88 2.79 2x5aU1 ASN 167 HB3 0.03 0.17 -0.22 -0.04 2.79 2.72 2x5aU1 ASN 167 HD21 0.01 -0.20 0.02 -0.04 7.03 6.83 2x5aU1 ASN 167 HD22 0.02 0.20 -0.13 -0.04 7.74 7.80 2x5aU1 TYR 168 H -0.14 0.26 0.13 -0.55 8.29 7.99 2x5aU1 TYR 168 HA -0.13 0.11 0.83 -0.75 4.56 4.61 2x5aU1 TYR 168 HB2 -0.32 0.09 0.12 -0.04 3.06 2.91 2x5aU1 TYR 168 HB3 -0.37 0.20 0.05 -0.04 2.98 2.82 2x5aU1 TYR 168 HD2 -0.61 0.03 -0.19 -0.04 7.15 6.34 2x5aU1 TYR 168 HE2 -0.47 0.00 -0.07 -0.04 6.85 6.27 2x5aU1 LYS 169 H 0.00 0.22 0.10 -0.55 8.42 8.18 2x5aU1 LYS 169 HA -0.05 0.14 0.85 -0.75 4.32 4.51 2x5aU1 LYS 169 HB2 0.02 0.03 -0.07 -0.04 1.87 1.80 2x5aU1 LYS 169 HB3 0.02 0.03 -0.05 -0.04 1.79 1.75 2x5aU1 LYS 169 HG2 -0.01 -0.10 -0.21 -0.04 1.46 1.09 2x5aU1 LYS 169 HG3 0.00 0.01 -0.03 -0.04 1.46 1.41 2x5aU1 LYS 169 HD2 0.01 0.01 -0.06 -0.04 1.69 1.61 2x5aU1 LYS 169 HD3 -0.01 0.02 -0.09 -0.04 1.68 1.57 2x5aU1 LYS 169 HE2 0.00 0.01 -0.06 -0.04 2.99 2.90 2x5aU1 LYS 169 HE3 -0.00 -0.00 -0.11 -0.04 2.99 2.83 2x5aU1 TYR 170 H 0.22 0.16 0.12 -0.55 8.29 8.25 2x5aU1 TYR 170 HA 0.12 0.04 0.57 -0.75 4.56 4.54 2x5aU1 TYR 170 HB2 0.02 -0.02 0.21 -0.04 3.06 3.22 2x5aU1 TYR 170 HB3 0.05 0.05 0.05 -0.04 2.98 3.08 2x5aU1 TYR 170 HD2 0.02 0.00 0.05 -0.04 7.15 7.18 2x5aU1 TYR 170 HE2 0.08 0.01 -0.00 -0.04 6.85 6.89 2x5aU1 ILE 171 H 0.08 0.09 0.25 -0.55 8.25 8.12 2x5aU1 ILE 171 HA 0.06 0.22 0.76 -0.75 4.18 4.47 2x5aU1 ILE 171 HB 0.03 -0.27 0.06 -0.04 1.89 1.66 2x5aU1 ILE 171 HG12 0.03 -0.01 -0.14 -0.04 1.49 1.33 2x5aU1 ILE 171 HG13 0.05 0.01 -0.46 -0.04 1.21 0.77 2x5aU1 ILE 171 HG23 0.02 -0.03 0.08 -0.04 0.93 0.97 2x5aU1 ILE 171 HD13 0.02 0.05 -0.06 -0.04 0.88 0.85 2x5aU1 LYS 172 H 0.03 0.22 0.11 -0.55 8.42 8.23 2x5aU1 LYS 172 HA 0.03 0.17 0.87 -0.75 4.32 4.64 2x5aU1 LYS 172 HB2 0.02 0.02 0.05 -0.04 1.87 1.93 2x5aU1 LYS 172 HB3 0.02 0.01 0.22 -0.04 1.79 1.99 2x5aU1 LYS 172 HG2 0.01 0.01 0.01 -0.04 1.46 1.45 2x5aU1 LYS 172 HG3 0.01 0.02 -0.07 -0.04 1.46 1.38 2x5aU1 LYS 172 HD2 0.02 0.03 0.03 -0.04 1.69 1.73 2x5aU1 LYS 172 HD3 0.02 0.00 -0.01 -0.04 1.68 1.65 2x5aU1 LYS 172 HE2 0.01 0.00 -0.01 -0.04 2.99 2.95 2x5aU1 LYS 172 HE3 0.01 0.01 -0.00 -0.04 2.99 2.97 2x5aU1 GLY 173 H 0.01 0.26 -0.03 -0.55 8.43 8.12 2x5aU1 GLY 173 HA2 -0.00 0.06 0.33 -0.51 4.01 3.88 2x5aU1 GLY 173 HA3 0.00 0.18 0.68 -0.51 4.01 4.37 2x5aU1 THR 174 H 0.01 0.10 -0.46 -0.55 8.28 7.38 2x5aU1 THR 174 HA -0.00 0.17 0.58 -0.75 4.39 4.37 2x5aU1 THR 174 HB 0.00 0.10 -0.03 -0.04 4.32 4.35 2x5aU1 THR 174 HG23 0.00 0.00 -0.04 -0.04 1.22 1.14 2x5aU1 SER 175 H 0.01 -0.20 -0.24 -0.55 8.46 7.49 2x5aU1 SER 175 HA 0.03 -0.17 0.42 -0.75 4.49 4.02 2x5aU1 SER 175 HB2 0.03 0.18 0.05 -0.04 3.95 4.16 2x5aU1 SER 175 HB3 -0.06 0.10 -0.07 -0.04 3.93 3.86 2x5aU1 TYR 176 H -0.17 0.08 0.10 -0.55 8.29 7.75 2x5aU1 TYR 176 HA -0.14 0.45 0.75 -0.75 4.56 4.87 2x5aU1 TYR 176 HB2 -0.30 -0.03 -0.29 -0.04 3.06 2.40 2x5aU1 TYR 176 HB3 -0.18 0.04 -0.23 -0.04 2.98 2.57 2x5aU1 TYR 176 HD2 -0.57 -0.03 -0.22 -0.04 7.15 6.29 2x5aU1 TYR 176 HE2 -0.47 -0.02 -0.05 -0.04 6.85 6.28 2x5aU1 THR 177 H -0.03 0.83 0.33 -0.55 8.28 8.86 2x5aU1 THR 177 HA -0.13 0.06 0.83 -0.75 4.39 4.39 2x5aU1 THR 177 HB 0.00 0.00 0.03 -0.04 4.32 4.31 2x5aU1 THR 177 HG23 -0.05 0.01 -0.12 -0.04 1.22 1.02 2x5aU1 TYR 178 H 0.07 0.13 0.09 -0.55 8.29 8.03 2x5aU1 TYR 178 HA 0.08 -0.08 0.46 -0.75 4.56 4.27 2x5aU1 TYR 178 HB2 -0.02 0.03 0.08 -0.04 3.06 3.11 2x5aU1 TYR 178 HB3 -0.01 0.04 0.06 -0.04 2.98 3.03 2x5aU1 TYR 178 HD2 0.02 0.00 0.07 -0.04 7.15 7.20 2x5aU1 TYR 178 HE2 0.02 0.01 0.01 -0.04 6.85 6.85 2x5aU1 TYR 179 H 0.39 0.04 0.20 -0.55 8.29 8.38 2x5aU1 TYR 179 HA 0.03 0.17 0.43 -0.75 4.56 4.43 2x5aU1 TYR 179 HB2 0.01 0.15 -0.14 -0.04 3.06 3.04 2x5aU1 TYR 179 HB3 0.01 -0.07 0.10 -0.04 2.98 2.97 2x5aU1 TYR 179 HD2 0.03 0.10 -0.01 -0.04 7.15 7.22 2x5aU1 TYR 179 HE2 0.02 0.00 -0.08 -0.04 6.85 6.75 2x5aU1 GLY 180 H -1.04 0.18 0.03 -0.55 8.43 7.04 2x5aU1 GLY 180 HA2 -0.25 0.14 0.39 -0.51 4.01 3.78 2x5aU1 GLY 180 HA3 -0.47 -0.04 0.36 -0.51 4.01 3.35 2x5aU1 GLU 181 H -0.24 0.19 0.12 -0.55 8.60 8.11 2x5aU1 GLU 181 HA -0.16 0.17 0.90 -0.75 4.29 4.44 2x5aU1 GLU 181 HB2 -0.10 -0.03 -0.03 -0.04 2.09 1.89 2x5aU1 GLU 181 HB3 -0.07 0.13 -0.10 -0.04 1.99 1.91 2x5aU1 GLU 181 HG2 -0.13 0.06 -0.04 -0.04 2.34 2.19 2x5aU1 GLU 181 HG3 -0.14 -0.06 -0.35 -0.04 2.34 1.76 2x5aU1 SER 182 H -0.02 0.18 0.09 -0.55 8.46 8.17 2x5aU1 SER 182 HA 0.06 -0.00 0.48 -0.75 4.49 4.27 2x5aU1 SER 182 HB2 0.04 0.03 0.07 -0.04 3.95 4.05 2x5aU1 SER 182 HB3 0.07 0.02 0.12 -0.04 3.93 4.10 2x5aU1 ASP 183 H 0.03 0.10 0.24 -0.55 8.40 8.22 2x5aU1 ASP 183 HA 0.01 -0.02 0.41 -0.75 4.63 4.27 2x5aU1 ASP 183 HB2 0.01 -0.01 -0.03 -0.04 2.71 2.63 2x5aU1 ASP 183 HB3 0.00 0.19 0.06 -0.04 2.70 2.91 2x5aU1 ILE 184 H -0.01 0.20 0.07 -0.55 8.25 7.96 2x5aU1 ILE 184 HA -0.03 0.08 0.40 -0.75 4.18 3.88 2x5aU1 ILE 184 HB -0.06 0.07 0.15 -0.04 1.89 2.01 2x5aU1 ILE 184 HG12 -0.04 -0.04 -0.30 -0.04 1.49 1.06 2x5aU1 ILE 184 HG13 -0.03 0.09 0.03 -0.04 1.21 1.26 2x5aU1 ILE 184 HG23 -0.01 -0.02 0.05 -0.04 0.93 0.90 2x5aU1 ILE 184 HD13 -0.07 -0.04 -0.03 -0.04 0.88 0.71 2x5aU1 ASP 185 H -0.00 -0.04 -0.37 -0.55 8.40 7.44 2x5aU1 ASP 185 HA 0.00 0.14 0.36 -0.75 4.63 4.38 2x5aU1 ASP 185 HB2 0.01 -0.09 0.09 -0.04 2.71 2.68 2x5aU1 ASP 185 HB3 0.00 0.02 -0.03 -0.04 2.70 2.65 2x5aU1 ARG 186 H -0.01 0.26 -0.50 -0.55 8.46 7.67 2x5aU1 ARG 186 HA -0.01 0.08 0.51 -0.75 4.34 4.16 2x5aU1 ARG 186 HB2 -0.01 -0.03 0.07 -0.04 1.90 1.89 2x5aU1 ARG 186 HB3 -0.01 -0.03 0.08 -0.04 1.80 1.80 2x5aU1 ARG 186 HG2 -0.01 0.07 0.10 -0.04 1.67 1.79 2x5aU1 ARG 186 HG3 -0.01 -0.04 -0.14 -0.04 1.67 1.44 2x5aU1 ARG 186 HD2 -0.01 -0.07 -0.01 -0.04 3.22 3.09 2x5aU1 ARG 186 HD3 -0.01 -0.05 0.05 -0.04 3.22 3.18 2x5aU1 LEU 187 H -0.01 0.32 -0.10 -0.55 8.37 8.04 2x5aU1 LEU 187 HA -0.00 0.03 0.52 -0.75 4.35 4.14 2x5aU1 LEU 187 HB2 -0.01 0.14 0.21 -0.04 1.64 1.93 2x5aU1 LEU 187 HB3 -0.01 -0.04 -0.04 -0.04 1.64 1.51 2x5aU1 LEU 187 HG -0.02 -0.03 -0.01 -0.04 1.64 1.54 2x5aU1 LEU 187 HD13 -0.01 0.01 -0.04 -0.04 0.93 0.84 2x5aU1 LEU 187 HD23 -0.02 -0.03 0.00 -0.04 0.89 0.80 2x5aU1 SER 188 H 0.01 0.26 0.21 -0.55 8.46 8.40 2x5aU1 SER 188 HA 0.03 0.27 0.76 -0.75 4.49 4.80 2x5aU1 SER 188 HB2 -0.08 -0.06 -0.01 -0.04 3.95 3.76 2x5aU1 SER 188 HB3 -0.03 0.10 -0.09 -0.04 3.93 3.86 2x5aU1 ARG 189 H -0.01 0.46 0.22 -0.55 8.46 8.57 2x5aU1 ARG 189 HA 0.07 0.19 0.93 -0.75 4.34 4.78 2x5aU1 ARG 189 HB2 0.02 0.04 -0.04 -0.04 1.90 1.88 2x5aU1 ARG 189 HB3 -0.01 0.00 0.07 -0.04 1.80 1.83 2x5aU1 ARG 189 HG2 0.01 -0.10 -0.33 -0.04 1.67 1.21 2x5aU1 ARG 189 HG3 0.05 0.07 -0.27 -0.04 1.67 1.48 2x5aU1 ARG 189 HD2 0.00 -0.00 -0.07 -0.04 3.22 3.11 2x5aU1 ARG 189 HD3 0.02 -0.01 -0.08 -0.04 3.22 3.11 2x5aU1 TRP 190 H 0.29 0.33 0.12 -0.55 7.97 8.16 2x5aU1 TRP 190 HA 0.03 0.10 0.72 -0.75 4.62 4.71 2x5aU1 TRP 190 HB2 -0.11 0.17 0.30 -0.04 3.23 3.54 2x5aU1 TRP 190 HB3 -0.13 -0.00 0.01 -0.04 3.23 3.07 2x5aU1 TRP 190 HD1 -0.06 0.12 -0.01 -0.04 7.22 7.23 2x5aU1 TRP 190 HE1 -0.11 0.04 -0.08 -0.04 10.20 10.01 2x5aU1 TRP 190 HE3 -0.06 0.03 -0.28 -0.04 7.59 7.24 2x5aU1 TRP 190 HZ2 0.01 0.01 -0.00 -0.04 7.44 7.42 2x5aU1 TRP 190 HZ3 0.19 0.24 -0.11 -0.04 7.13 7.40 2x5aU1 TRP 190 HH2 0.27 0.29 0.04 -0.04 7.19 7.75 2x5aU1 ASP 191 H 0.05 0.24 0.02 -0.55 8.40 8.15 2x5aU1 ASP 191 HA 0.07 0.17 0.83 -0.75 4.63 4.95 2x5aU1 ASP 191 HB2 0.01 -0.01 0.02 -0.04 2.71 2.69 2x5aU1 ASP 191 HB3 0.02 -0.02 -0.00 -0.04 2.70 2.66 2x5aU1 ILE 192 H 0.07 0.71 0.28 -0.55 8.25 8.76 2x5aU1 ILE 192 HA 0.06 0.07 0.73 -0.75 4.18 4.28 2x5aU1 ILE 192 HB 0.11 -0.05 -0.07 -0.04 1.89 1.83 2x5aU1 ILE 192 HG12 0.08 -0.01 -0.24 -0.04 1.49 1.28 2x5aU1 ILE 192 HG13 0.10 -0.04 -0.47 -0.04 1.21 0.76 2x5aU1 ILE 192 HG23 0.07 -0.00 -0.29 -0.04 0.93 0.67 2x5aU1 ILE 192 HD13 0.21 -0.01 -0.32 -0.04 0.88 0.72 2x5aU1 LYS 193 H 0.04 0.12 0.07 -0.55 8.42 8.10 2x5aU1 LYS 193 HA 0.04 0.20 0.94 -0.75 4.32 4.74 2x5aU1 LYS 193 HB2 0.03 0.00 0.04 -0.04 1.87 1.90 2x5aU1 LYS 193 HB3 0.03 0.01 0.01 -0.04 1.79 1.80 2x5aU1 LYS 193 HG2 0.03 0.05 -0.09 -0.04 1.46 1.41 2x5aU1 LYS 193 HG3 0.03 -0.02 -0.25 -0.04 1.46 1.18 2x5aU1 LYS 193 HD2 0.01 0.01 -0.05 -0.04 1.69 1.62 2x5aU1 LYS 193 HD3 0.02 -0.00 -0.03 -0.04 1.68 1.63 2x5aU1 LYS 193 HE2 0.01 0.00 -0.02 -0.04 2.99 2.93 2x5aU1 LYS 193 HE3 0.01 0.00 -0.02 -0.04 2.99 2.95 2x5aU1 GLU 194 H 0.04 0.12 0.08 -0.55 8.60 8.30 2x5aU1 GLU 194 HA 0.04 0.16 0.77 -0.75 4.29 4.51 2x5aU1 GLU 194 HB2 0.06 -0.00 -0.05 -0.04 2.09 2.06 2x5aU1 GLU 194 HB3 0.06 0.04 0.07 -0.04 1.99 2.12 2x5aU1 GLU 194 HG2 0.04 -0.13 -0.36 -0.04 2.34 1.86 2x5aU1 GLU 194 HG3 0.05 0.02 -0.07 -0.04 2.34 2.30 2x5aU1 GLU 195 H 0.05 0.10 0.10 -0.55 8.60 8.31 2x5aU1 GLU 195 HA 0.04 0.20 0.47 -0.75 4.29 4.25 2x5aU1 GLU 195 HB2 0.03 -0.08 0.12 -0.04 2.09 2.12 2x5aU1 GLU 195 HB3 0.06 -0.04 0.13 -0.04 1.99 2.10 2x5aU1 GLU 195 HG2 0.07 0.11 -0.21 -0.04 2.34 2.27 2x5aU1 GLU 195 HG3 0.01 0.04 -0.05 -0.04 2.34 2.31 2x5aU1 ILE 196 H 0.05 0.45 0.28 -0.55 8.25 8.48 2x5aU1 ILE 196 HA 0.11 0.11 0.94 -0.75 4.18 4.58 2x5aU1 ILE 196 HB -0.00 0.01 -0.02 -0.04 1.89 1.84 2x5aU1 ILE 196 HG12 -0.03 -0.01 -0.12 -0.04 1.49 1.30 2x5aU1 ILE 196 HG13 0.02 -0.06 -0.12 -0.04 1.21 1.01 2x5aU1 ILE 196 HG23 0.04 0.04 -0.22 -0.04 0.93 0.75 2x5aU1 ILE 196 HD13 0.13 -0.03 -0.28 -0.04 0.88 0.66 2x5aU1 PHE 197 H -0.15 0.32 0.30 -0.55 8.34 8.25 2x5aU1 PHE 197 HA 0.08 0.18 1.10 -0.75 4.62 5.23 2x5aU1 PHE 197 HB2 0.03 -0.00 0.00 -0.04 3.15 3.14 2x5aU1 PHE 197 HB3 0.04 0.01 -0.05 -0.04 3.06 3.02 2x5aU1 PHE 197 HD2 0.04 -0.04 -0.03 -0.04 7.28 7.20 2x5aU1 PHE 197 HE2 -0.02 -0.05 -0.11 -0.04 7.38 7.15 2x5aU1 PHE 197 HZ -0.26 -0.00 -0.21 -0.04 7.32 6.81 2x5aU1 SER 198 H -0.56 0.28 0.27 -0.55 8.46 7.90 2x5aU1 SER 198 HA 0.06 0.24 0.81 -0.75 4.49 4.84 2x5aU1 SER 198 HB2 -0.05 0.02 0.01 -0.04 3.95 3.89 2x5aU1 SER 198 HB3 0.04 -0.12 -0.08 -0.04 3.93 3.73 2x5aU1 PHE 199 H -0.21 0.03 0.22 -0.55 8.34 7.83 2x5aU1 PHE 199 HA 0.06 0.22 0.80 -0.75 4.62 4.95 2x5aU1 PHE 199 HB2 0.30 -0.00 -0.08 -0.04 3.15 3.33 2x5aU1 PHE 199 HB3 0.13 0.05 -0.04 -0.04 3.06 3.16 2x5aU1 PHE 199 HD2 0.29 -0.02 -0.31 -0.04 7.28 7.20 2x5aU1 PHE 199 HE2 0.23 0.12 -0.08 -0.04 7.38 7.61 2x5aU1 PHE 199 HZ 0.26 0.03 -0.09 -0.04 7.32 7.48 2x5aU1 MET 200 H 0.16 0.58 0.29 -0.55 8.47 8.95 2x5aU1 MET 200 HA 0.01 0.22 0.87 -0.75 4.52 4.86 2x5aU1 MET 200 HB2 0.17 -0.06 0.14 -0.04 2.15 2.36 2x5aU1 MET 200 HB3 0.10 -0.04 0.30 -0.04 2.03 2.34 2x5aU1 MET 200 HG2 0.02 0.02 0.03 -0.04 2.63 2.66 2x5aU1 MET 200 HG3 0.09 0.07 0.07 -0.04 2.56 2.75 2x5aU1 MET 200 HE3 -0.01 0.01 -0.02 -0.04 2.10 2.05 2x5aU1 GLY 201 H -0.04 0.48 0.22 -0.55 8.43 8.54 2x5aU1 GLY 201 HA2 -0.84 0.23 0.95 -0.51 4.01 3.84 2x5aU1 GLY 201 HA3 -1.07 -0.06 0.32 -0.51 4.01 2.69 2x5aU1 ILE 202 H -0.39 0.77 0.41 -0.55 8.25 8.50 2x5aU1 ILE 202 HA -0.16 0.20 0.97 -0.75 4.18 4.43 2x5aU1 ILE 202 HB -0.13 -0.09 0.25 -0.04 1.89 1.88 2x5aU1 ILE 202 HG12 -0.16 -0.02 -0.04 -0.04 1.49 1.23 2x5aU1 ILE 202 HG13 -0.14 -0.00 -0.25 -0.04 1.21 0.79 2x5aU1 ILE 202 HG23 -0.49 -0.00 -0.11 -0.04 0.93 0.28 2x5aU1 ILE 202 HD13 -0.08 0.00 -0.02 -0.04 0.88 0.74 2x5aU1 LEU 203 H -0.14 0.81 0.37 -0.55 8.37 8.87 2x5aU1 LEU 203 HA -0.01 0.11 0.90 -0.75 4.35 4.60 2x5aU1 LEU 203 HB2 -0.04 -0.06 0.14 -0.04 1.64 1.64 2x5aU1 LEU 203 HB3 0.02 0.02 0.02 -0.04 1.64 1.66 2x5aU1 LEU 203 HG -0.05 0.06 -0.08 -0.04 1.64 1.53 2x5aU1 LEU 203 HD13 0.11 -0.02 0.02 -0.04 0.93 1.01 2x5aU1 LEU 203 HD23 0.13 -0.01 -0.10 -0.04 0.89 0.87 2x5aU1 TYR 204 H 0.20 0.48 0.31 -0.55 8.29 8.73 2x5aU1 TYR 204 HA 0.08 0.25 0.96 -0.75 4.56 5.09 2x5aU1 TYR 204 HB2 0.04 -0.16 0.30 -0.04 3.06 3.20 2x5aU1 TYR 204 HB3 0.05 0.11 0.11 -0.04 2.98 3.21 2x5aU1 TYR 204 HD2 0.06 0.18 -0.18 -0.04 7.15 7.17 2x5aU1 TYR 204 HE2 -0.05 -0.03 -0.12 -0.04 6.85 6.61 2x5aU1 PRO 205 HA 0.06 0.20 0.71 -0.51 4.44 4.90 2x5aU1 PRO 205 HB2 0.03 -0.01 -0.10 -0.04 2.28 2.16 2x5aU1 PRO 205 HB3 0.03 0.06 0.10 -0.04 2.02 2.17 2x5aU1 PRO 205 HG2 0.00 -0.06 -0.00 -0.04 2.03 1.93 2x5aU1 PRO 205 HG3 -0.00 -0.04 -0.06 -0.04 2.03 1.89 2x5aU1 PRO 205 HD2 0.08 0.53 0.01 -0.04 3.68 4.26 2x5aU1 PRO 205 HD3 0.03 0.06 0.05 -0.04 3.65 3.75 2x5aU1 LYS 206 H 0.04 0.42 0.13 -0.55 8.42 8.45 2x5aU1 LYS 206 HA 0.04 0.17 0.72 -0.75 4.32 4.49 2x5aU1 LYS 206 HB2 0.03 -0.05 -0.18 -0.04 1.87 1.63 2x5aU1 LYS 206 HB3 0.02 0.01 -0.05 -0.04 1.79 1.72 2x5aU1 LYS 206 HG2 0.02 0.01 -0.06 -0.04 1.46 1.39 2x5aU1 LYS 206 HG3 0.03 -0.03 -0.21 -0.04 1.46 1.21 2x5aU1 LYS 206 HD2 0.02 0.02 -0.25 -0.04 1.69 1.43 2x5aU1 LYS 206 HD3 0.01 -0.02 -0.09 -0.04 1.68 1.54 2x5aU1 LYS 206 HE2 0.01 -0.02 -0.04 -0.04 2.99 2.89 2x5aU1 LYS 206 HE3 0.01 0.01 -0.05 -0.04 2.99 2.92 2x5aU1 LEU 207 H 0.02 0.11 0.11 -0.55 8.37 8.06 2x5aU1 LEU 207 HA 0.02 0.22 0.83 -0.75 4.35 4.66 2x5aU1 LEU 207 HB2 0.01 -0.05 0.05 -0.04 1.64 1.61 2x5aU1 LEU 207 HB3 0.01 0.13 -0.03 -0.04 1.64 1.71 2x5aU1 LEU 207 HG 0.01 -0.09 -0.18 -0.04 1.64 1.34 2x5aU1 LEU 207 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.87 2x5aU1 LEU 207 HD23 0.01 0.02 -0.03 -0.04 0.89 0.85 2x5aU1 PRO 208 HA 0.01 0.06 0.39 -0.51 4.44 4.39 2x5aU1 PRO 208 HB2 0.01 0.26 -0.17 -0.04 2.28 2.33 2x5aU1 PRO 208 HB3 0.01 -0.16 -0.16 -0.04 2.02 1.67 2x5aU1 PRO 208 HG2 0.01 0.06 0.05 -0.04 2.03 2.11 2x5aU1 PRO 208 HG3 0.01 -0.01 0.07 -0.04 2.03 2.06 2x5aU1 PRO 208 HD2 0.01 0.08 0.19 -0.04 3.68 3.92 2x5aU1 PRO 208 HD3 0.01 0.19 0.20 -0.04 3.65 4.02 2x5aU1 LYS 209 H 0.01 0.22 0.03 -0.55 8.42 8.12 2x5aU1 LYS 209 HA 0.01 0.21 0.29 -0.75 4.32 4.08 2x5aU1 LYS 209 HB2 0.00 0.17 0.09 -0.04 1.87 2.09 2x5aU1 LYS 209 HB3 0.00 -0.08 0.16 -0.04 1.79 1.83 2x5aU1 LYS 209 HG2 0.00 -0.04 0.06 -0.04 1.46 1.44 2x5aU1 LYS 209 HG3 0.00 0.01 -0.28 -0.04 1.46 1.16 2x5aU1 LYS 209 HD2 0.00 0.01 -0.06 -0.04 1.69 1.60 2x5aU1 LYS 209 HD3 0.00 -0.06 -0.00 -0.04 1.68 1.58 2x5aU1 LYS 209 HE2 0.00 -0.08 0.00 -0.04 2.99 2.87 2x5aU1 LYS 209 HE3 0.00 -0.04 0.05 -0.04 2.99 2.96 2x5aU1 THR 210 H 0.01 0.22 -0.42 -0.55 8.28 7.54 2x5aU1 THR 210 HA 0.00 0.16 0.75 -0.75 4.39 4.54 2x5aU1 THR 210 HB 0.01 0.01 -0.06 -0.04 4.32 4.23 2x5aU1 THR 210 HG23 0.00 0.00 -0.04 -0.04 1.22 1.15 2x5aU1 PRO 211 HA 0.01 0.22 0.38 -0.51 4.44 4.54 2x5aU1 PRO 211 HB2 -0.02 -0.01 -0.12 -0.04 2.28 2.08 2x5aU1 PRO 211 HB3 -0.03 0.01 -0.11 -0.04 2.02 1.85 2x5aU1 PRO 211 HG2 -0.01 -0.01 0.05 -0.04 2.03 2.02 2x5aU1 PRO 211 HG3 -0.02 0.03 0.01 -0.04 2.03 2.01 2x5aU1 PRO 211 HD2 -0.00 0.07 0.17 -0.04 3.68 3.88 2x5aU1 PRO 211 HD3 -0.01 0.16 0.06 -0.04 3.65 3.83 2x5aU1 ALA 212 H 0.06 0.76 0.47 -0.55 8.40 9.14 2x5aU1 ALA 212 HA 0.03 0.33 0.91 -0.75 4.34 4.85 2x5aU1 ALA 212 HB3 0.04 -0.02 0.13 -0.04 1.41 1.53 2x5aU1 GLY 213 H 0.03 0.59 0.27 -0.55 8.43 8.77 2x5aU1 GLY 213 HA2 0.11 -0.07 0.37 -0.51 4.01 3.91 2x5aU1 GLY 213 HA3 0.14 0.36 0.85 -0.51 4.01 4.84 2x5aU1 VAL 214 H 0.09 0.14 0.18 -0.55 8.24 8.10 2x5aU1 VAL 214 HA -0.18 0.18 0.87 -0.75 4.13 4.24 2x5aU1 VAL 214 HB -0.62 0.10 0.01 -0.04 2.12 1.57 2x5aU1 VAL 214 HG13 -0.21 -0.01 -0.10 -0.04 0.97 0.61 2x5aU1 VAL 214 HG23 0.19 -0.02 -0.02 -0.04 0.95 1.06 2x5aU1 ARG 215 H -0.34 0.67 0.40 -0.55 8.46 8.63 2x5aU1 ARG 215 HA -0.09 0.11 0.89 -0.75 4.34 4.48 2x5aU1 ARG 215 HB2 -0.09 0.03 0.07 -0.04 1.90 1.87 2x5aU1 ARG 215 HB3 -0.10 0.01 -0.08 -0.04 1.80 1.59 2x5aU1 ARG 215 HG2 -0.15 0.03 -0.01 -0.04 1.67 1.49 2x5aU1 ARG 215 HG3 -0.15 -0.03 -0.24 -0.04 1.67 1.21 2x5aU1 ARG 215 HD2 -0.06 0.01 -0.10 -0.04 3.22 3.03 2x5aU1 ARG 215 HD3 -0.07 0.01 -0.12 -0.04 3.22 3.01 2x5aU1 PHE 216 H -0.05 0.70 0.39 -0.55 8.34 8.83 2x5aU1 PHE 216 HA -0.23 0.17 1.17 -0.75 4.62 4.98 2x5aU1 PHE 216 HB2 -0.60 -0.06 0.18 -0.04 3.15 2.62 2x5aU1 PHE 216 HB3 -0.48 0.05 -0.00 -0.04 3.06 2.59 2x5aU1 PHE 216 HD2 -0.09 0.07 -0.21 -0.04 7.28 7.01 2x5aU1 PHE 216 HE2 -0.13 -0.02 -0.18 -0.04 7.38 7.01 2x5aU1 PHE 216 HZ -0.69 -0.03 -0.15 -0.04 7.32 6.41 2x5aU1 LEU 217 H -0.07 0.83 0.43 -0.55 8.37 9.02 2x5aU1 LEU 217 HA -0.06 0.22 0.92 -0.75 4.35 4.68 2x5aU1 LEU 217 HB2 -0.00 0.04 0.08 -0.04 1.64 1.72 2x5aU1 LEU 217 HB3 0.02 -0.02 -0.06 -0.04 1.64 1.53 2x5aU1 LEU 217 HG -0.08 -0.07 -0.28 -0.04 1.64 1.17 2x5aU1 LEU 217 HD13 -0.02 -0.00 -0.13 -0.04 0.93 0.74 2x5aU1 LEU 217 HD23 -0.03 0.02 -0.47 -0.04 0.89 0.37 2x5aU1 ASP 218 H 0.17 0.49 0.28 -0.55 8.40 8.80 2x5aU1 ASP 218 HA 0.29 0.31 0.54 -0.75 4.63 5.02 2x5aU1 ASP 218 HB2 0.11 -0.06 0.22 -0.04 2.71 2.94 2x5aU1 ASP 218 HB3 0.32 0.07 0.09 -0.04 2.70 3.13 2x5aU1 ASP 219 H 0.08 0.23 0.23 -0.55 8.40 8.39 2x5aU1 ASP 219 HA 0.05 0.11 0.47 -0.75 4.63 4.52 2x5aU1 ASP 219 HB2 0.03 0.02 0.09 -0.04 2.71 2.81 2x5aU1 ASP 219 HB3 0.04 0.07 0.08 -0.04 2.70 2.85 2x5aU1 ILE 220 H 0.06 -0.01 -0.28 -0.55 8.25 7.47 2x5aU1 ILE 220 HA 0.03 0.25 0.78 -0.75 4.18 4.48 2x5aU1 ILE 220 HB 0.03 0.05 0.12 -0.04 1.89 2.04 2x5aU1 ILE 220 HG12 0.04 -0.08 0.01 -0.04 1.49 1.43 2x5aU1 ILE 220 HG13 0.05 -0.05 -0.13 -0.04 1.21 1.04 2x5aU1 ILE 220 HG23 0.02 0.00 -0.09 -0.04 0.93 0.83 2x5aU1 ILE 220 HD13 0.03 0.02 -0.03 -0.04 0.88 0.86 2x5aU1 GLY 221 H 0.05 0.34 -0.30 -0.55 8.43 7.97 2x5aU1 GLY 221 HA2 0.03 0.06 0.21 -0.51 4.01 3.80 2x5aU1 GLY 221 HA3 0.02 0.11 0.45 -0.51 4.01 4.09 2x5aU1 ASN 222 H 0.06 -0.05 -0.07 -0.55 8.53 7.93 2x5aU1 ASN 222 HA 0.03 0.20 0.81 -0.75 4.76 5.05 2x5aU1 ASN 222 HB2 0.07 -0.13 -0.00 -0.04 2.88 2.77 2x5aU1 ASN 222 HB3 0.06 0.13 -0.07 -0.04 2.79 2.87 2x5aU1 ASN 222 HD21 0.03 0.03 -0.07 -0.04 7.03 6.98 2x5aU1 ASN 222 HD22 0.04 -0.09 -0.10 -0.04 7.74 7.55 2x5aU1 GLU 223 H 0.02 0.15 0.14 -0.55 8.60 8.37 2x5aU1 GLU 223 HA -0.07 0.28 0.78 -0.75 4.29 4.51 2x5aU1 GLU 223 HB2 -0.03 -0.02 0.03 -0.04 2.09 2.03 2x5aU1 GLU 223 HB3 -0.00 -0.00 0.09 -0.04 1.99 2.04 2x5aU1 GLU 223 HG2 -0.03 0.02 -0.26 -0.04 2.34 2.02 2x5aU1 GLU 223 HG3 -0.08 -0.02 -0.01 -0.04 2.34 2.19 2x5aU1 TYR 224 H -0.34 0.41 0.38 -0.55 8.29 8.19 2x5aU1 TYR 224 HA 0.03 0.22 1.06 -0.75 4.56 5.12 2x5aU1 TYR 224 HB2 0.02 0.00 0.05 -0.04 3.06 3.10 2x5aU1 TYR 224 HB3 0.03 -0.02 -0.02 -0.04 2.98 2.93 2x5aU1 TYR 224 HD2 0.03 0.00 -0.10 -0.04 7.15 7.05 2x5aU1 TYR 224 HE2 -0.01 0.07 -0.29 -0.04 6.85 6.58 2x5aU1 THR 225 H -0.26 0.16 0.33 -0.55 8.28 7.96 2x5aU1 THR 225 HA 0.11 0.33 0.93 -0.75 4.39 5.00 2x5aU1 THR 225 HB 0.20 -0.03 -0.06 -0.04 4.32 4.39 2x5aU1 THR 225 HG23 0.12 0.02 -0.12 -0.04 1.22 1.20 2x5aU1 ALA 226 H 0.18 0.34 0.02 -0.55 8.40 8.39 2x5aU1 ALA 226 HA 0.15 0.10 0.71 -0.75 4.34 4.54 2x5aU1 ALA 226 HB3 -0.01 0.00 -0.10 -0.04 1.41 1.26 2x5aU1 ILE 227 H 0.12 0.49 0.08 -0.55 8.25 8.38 2x5aU1 ILE 227 HA -0.39 0.15 0.78 -0.75 4.18 3.97 2x5aU1 ILE 227 HB 0.13 -0.08 0.21 -0.04 1.89 2.11 2x5aU1 ILE 227 HG12 -0.06 0.05 -0.16 -0.04 1.49 1.29 2x5aU1 ILE 227 HG13 0.38 -0.03 -0.05 -0.04 1.21 1.48 2x5aU1 ILE 227 HG23 -0.48 0.01 -0.04 -0.04 0.93 0.37 2x5aU1 ILE 227 HD13 0.40 0.00 -0.05 -0.04 0.88 1.19 2x5aU1 VAL 228 H -0.33 0.25 -0.08 -0.55 8.24 7.54 2x5aU1 VAL 228 HA -0.08 0.27 0.79 -0.75 4.13 4.36 2x5aU1 VAL 228 HB -0.09 -0.02 -0.34 -0.04 2.12 1.62 2x5aU1 VAL 228 HG13 -0.12 -0.01 -0.14 -0.04 0.97 0.66 2x5aU1 VAL 228 HG23 -0.03 0.01 -0.45 -0.04 0.95 0.44 2x5aU1 PHE 229 H 0.15 0.84 0.27 -0.55 8.34 9.04 2x5aU1 PHE 229 HA -0.13 0.14 0.68 -0.75 4.62 4.56 2x5aU1 PHE 229 HB2 -0.06 0.05 0.08 -0.04 3.15 3.18 2x5aU1 PHE 229 HB3 -0.08 -0.04 -0.09 -0.04 3.06 2.81 2x5aU1 PHE 229 HD2 -0.10 0.17 0.03 -0.04 7.28 7.33 2x5aU1 PHE 229 HE2 -0.12 0.02 -0.15 -0.04 7.38 7.09 2x5aU1 PHE 229 HZ -0.12 -0.00 -0.09 -0.04 7.32 7.07 2x5aU1 LYS 230 H 0.03 0.34 -0.10 -0.55 8.42 8.14 2x5aU1 LYS 230 HA 0.03 0.15 0.77 -0.75 4.32 4.52 2x5aU1 LYS 230 HB2 0.00 0.07 -0.12 -0.04 1.87 1.79 2x5aU1 LYS 230 HB3 -0.01 -0.03 -0.18 -0.04 1.79 1.53 2x5aU1 LYS 230 HG2 -0.03 0.07 0.02 -0.04 1.46 1.48 2x5aU1 LYS 230 HG3 -0.00 0.01 0.12 -0.04 1.46 1.54 2x5aU1 LYS 230 HD2 -0.01 0.01 -0.03 -0.04 1.69 1.63 2x5aU1 LYS 230 HD3 -0.02 -0.03 -0.06 -0.04 1.68 1.53 2x5aU1 LYS 230 HE2 -0.03 0.05 -0.01 -0.04 2.99 2.96 2x5aU1 LYS 230 HE3 -0.01 0.01 0.02 -0.04 2.99 2.97 2x5aU1 THR 231 H 0.03 0.19 -0.03 -0.55 8.28 7.92 2x5aU1 THR 231 HA 0.01 0.10 0.60 -0.75 4.39 4.35 2x5aU1 THR 231 HB -0.01 -0.02 0.08 -0.04 4.32 4.33 2x5aU1 THR 231 HG23 -0.01 -0.00 -0.07 -0.04 1.22 1.09 2x5aU1 GLU 232 H -0.00 0.09 0.16 -0.55 8.60 8.29 2x5aU1 GLU 232 HA 0.00 0.17 0.61 -0.75 4.29 4.32 2x5aU1 GLU 232 HB2 -0.00 -0.05 0.15 -0.04 2.09 2.15 2x5aU1 GLU 232 HB3 -0.00 0.02 -0.01 -0.04 1.99 1.96 2x5aU1 GLU 232 HG2 0.00 -0.01 0.02 -0.04 2.34 2.32 2x5aU1 GLU 232 HG3 0.00 0.02 0.02 -0.04 2.34 2.34 2x5aU1 GLN 233 H -0.01 0.06 0.05 -0.55 8.47 8.03 2x5aU1 GLN 233 HA 0.00 0.23 0.82 -0.75 4.36 4.66 2x5aU1 GLN 233 HB2 -0.01 -0.04 -0.04 -0.04 2.15 2.02 2x5aU1 GLN 233 HB3 -0.00 0.07 -0.00 -0.04 2.02 2.04 2x5aU1 GLN 233 HG2 -0.00 0.02 -0.03 -0.04 2.40 2.34 2x5aU1 GLN 233 HG3 -0.00 0.13 -0.12 -0.04 2.39 2.36 2x5aU1 GLN 233 HE21 -0.00 0.00 -0.09 -0.04 6.97 6.84 2x5aU1 GLN 233 HE22 -0.00 0.14 -0.25 -0.04 7.69 7.53 2x5aU1 VAL 234 H 0.01 0.15 0.06 -0.55 8.24 7.91 2x5aU1 VAL 234 HA 0.01 0.04 0.31 -0.75 4.13 3.73 2x5aU1 VAL 234 HB 0.03 -0.02 -0.05 -0.04 2.12 2.03 2x5aU1 VAL 234 HG13 0.03 0.06 -0.28 -0.04 0.97 0.74 2x5aU1 VAL 234 HG23 0.02 -0.01 0.05 -0.04 0.95 0.97 2x5aU1 GLN 235 H -0.00 0.13 0.11 -0.55 8.47 8.16 2x5aU1 GLN 235 HA -0.02 0.03 0.50 -0.75 4.36 4.12 2x5aU1 GLN 235 HB2 -0.05 -0.02 -0.04 -0.04 2.15 2.01 2x5aU1 GLN 235 HB3 -0.08 0.07 -0.16 -0.04 2.02 1.81 2x5aU1 GLN 235 HG2 -0.04 0.06 0.00 -0.04 2.40 2.38 2x5aU1 GLN 235 HG3 -0.09 -0.07 -0.07 -0.04 2.39 2.12 2x5aU1 GLN 235 HE21 -0.04 -0.06 -0.18 -0.04 6.97 6.65 2x5aU1 GLN 235 HE22 -0.03 0.30 -0.12 -0.04 7.69 7.80 2x5aU1 ASP 236 H 0.02 0.19 0.39 -0.55 8.40 8.46 2x5aU1 ASP 236 HA 0.13 0.06 0.45 -0.75 4.63 4.51 2x5aU1 ASP 236 HB2 0.13 0.09 0.12 -0.04 2.71 3.01 2x5aU1 ASP 236 HB3 0.23 -0.01 0.10 -0.04 2.70 2.97 2x5aU1 TYR 237 H -0.11 0.40 0.09 -0.55 8.29 8.12 2x5aU1 TYR 237 HA -0.17 0.20 0.70 -0.75 4.56 4.54 2x5aU1 TYR 237 HB2 -0.64 0.06 -0.02 -0.04 3.06 2.43 2x5aU1 TYR 237 HB3 -0.46 0.09 -0.10 -0.04 2.98 2.46 2x5aU1 TYR 237 HD2 -0.11 0.02 -0.29 -0.04 7.15 6.73 2x5aU1 TYR 237 HE2 -0.32 0.01 -0.08 -0.04 6.85 6.42 2x5aU1 ILE 238 H -0.08 0.97 0.39 -0.55 8.25 8.98 2x5aU1 ILE 238 HA -0.13 0.09 0.87 -0.75 4.18 4.26 2x5aU1 ILE 238 HB -0.11 -0.05 0.14 -0.04 1.89 1.83 2x5aU1 ILE 238 HG12 -0.23 -0.05 -0.08 -0.04 1.49 1.09 2x5aU1 ILE 238 HG13 -0.10 0.01 -0.15 -0.04 1.21 0.93 2x5aU1 ILE 238 HG23 -0.44 -0.01 -0.22 -0.04 0.93 0.23 2x5aU1 ILE 238 HD13 -0.13 0.00 -0.08 -0.04 0.88 0.63 2x5aU1 LEU 239 H 0.02 0.77 0.29 -0.55 8.37 8.90 2x5aU1 LEU 239 HA 0.02 0.18 0.96 -0.75 4.35 4.75 2x5aU1 LEU 239 HB2 0.30 -0.00 0.07 -0.04 1.64 1.97 2x5aU1 LEU 239 HB3 0.21 -0.08 0.25 -0.04 1.64 1.99 2x5aU1 LEU 239 HG 0.03 0.08 -0.01 -0.04 1.64 1.69 2x5aU1 LEU 239 HD13 0.09 -0.01 -0.04 -0.04 0.93 0.93 2x5aU1 LEU 239 HD23 0.07 -0.01 -0.14 -0.04 0.89 0.77 2x5aU1 ILE 240 H -0.05 0.64 0.30 -0.55 8.25 8.59 2x5aU1 ILE 240 HA -0.07 0.36 1.23 -0.75 4.18 4.95 2x5aU1 ILE 240 HB 0.20 0.05 0.08 -0.04 1.89 2.18 2x5aU1 ILE 240 HG12 0.24 -0.04 0.02 -0.04 1.49 1.67 2x5aU1 ILE 240 HG13 0.02 0.14 0.15 -0.04 1.21 1.48 2x5aU1 ILE 240 HG23 0.20 -0.03 -0.13 -0.04 0.93 0.92 2x5aU1 ILE 240 HD13 0.21 -0.04 0.01 -0.04 0.88 1.02 2x5aU1 ASN 241 H -0.30 0.73 0.46 -0.55 8.53 8.87 2x5aU1 ASN 241 HA -0.14 0.31 1.12 -0.75 4.76 5.30 2x5aU1 ASN 241 HB2 -0.05 0.05 -0.01 -0.04 2.88 2.83 2x5aU1 ASN 241 HB3 -0.11 0.00 0.21 -0.04 2.79 2.85 2x5aU1 ASN 241 HD21 0.06 -0.05 -0.05 -0.04 7.03 6.94 2x5aU1 ASN 241 HD22 0.01 0.08 -0.02 -0.04 7.74 7.77 2x5aU1 THR 242 H -0.29 0.19 0.27 -0.55 8.28 7.90 2x5aU1 THR 242 HA -0.11 0.20 0.62 -0.75 4.39 4.35 2x5aU1 THR 242 HB -0.44 -0.42 0.29 -0.04 4.32 3.71 2x5aU1 THR 242 HG23 0.03 0.06 0.14 -0.04 1.22 1.41 2x5aU1 ASP 243 H -0.04 0.03 -0.19 -0.55 8.40 7.65 2x5aU1 ASP 243 HA 0.07 -0.00 0.32 -0.75 4.63 4.27 2x5aU1 ASP 243 HB2 0.09 0.00 0.00 -0.04 2.71 2.76 2x5aU1 ASP 243 HB3 0.07 0.10 -0.12 -0.04 2.70 2.71 2x5aU1 VAL 244 H 0.02 0.08 0.14 -0.55 8.24 7.93 2x5aU1 VAL 244 HA 0.04 0.16 0.38 -0.75 4.13 3.95 2x5aU1 VAL 244 HB 0.00 0.05 0.07 -0.04 2.12 2.19 2x5aU1 VAL 244 HG13 0.01 0.01 0.07 -0.04 0.97 1.02 2x5aU1 VAL 244 HG23 -0.08 -0.01 -0.06 -0.04 0.95 0.76 2x5aU1 ASN 245 H -0.07 -0.00 -0.13 -0.55 8.53 7.78 2x5aU1 ASN 245 HA -0.02 0.12 0.37 -0.75 4.76 4.47 2x5aU1 ASN 245 HB2 -0.21 -0.05 0.00 -0.04 2.88 2.58 2x5aU1 ASN 245 HB3 -0.01 0.06 -0.03 -0.04 2.79 2.77 2x5aU1 ASN 245 HD21 -0.37 0.03 -0.03 -0.04 7.03 6.63 2x5aU1 ASN 245 HD22 -0.66 -0.04 -0.02 -0.04 7.74 6.98 2x5aU1 ASP 246 H 0.08 0.02 -0.44 -0.55 8.40 7.51 2x5aU1 ASP 246 HA 0.05 0.20 0.69 -0.75 4.63 4.81 2x5aU1 ASP 246 HB2 0.06 0.03 0.04 -0.04 2.71 2.79 2x5aU1 ASP 246 HB3 0.15 -0.01 -0.16 -0.04 2.70 2.65 2x5aU1 GLU 247 H 0.01 0.19 -0.18 -0.55 8.60 8.07 2x5aU1 GLU 247 HA -0.12 0.11 0.42 -0.75 4.29 3.95 2x5aU1 GLU 247 HB2 0.03 0.07 0.09 -0.04 2.09 2.24 2x5aU1 GLU 247 HB3 0.01 -0.10 0.00 -0.04 1.99 1.86 2x5aU1 GLU 247 HG2 -0.34 0.02 0.02 -0.04 2.34 1.99 2x5aU1 GLU 247 HG3 -0.01 0.07 -0.09 -0.04 2.34 2.27 2x5aU1 THR 248 H -0.35 0.34 0.36 -0.55 8.28 8.08 2x5aU1 THR 248 HA -0.13 0.10 0.86 -0.75 4.39 4.46 2x5aU1 THR 248 HB -0.09 -0.04 0.10 -0.04 4.32 4.25 2x5aU1 THR 248 HG23 0.00 0.03 -0.06 -0.04 1.22 1.15 2x5aU1 TYR 249 H 0.02 0.16 0.03 -0.55 8.29 7.96 2x5aU1 TYR 249 HA -0.02 0.20 0.75 -0.75 4.56 4.74 2x5aU1 TYR 249 HB2 0.20 -0.10 0.11 -0.04 3.06 3.22 2x5aU1 TYR 249 HB3 0.24 0.01 -0.00 -0.04 2.98 3.18 2x5aU1 TYR 249 HD2 0.27 -0.03 -0.04 -0.04 7.15 7.30 2x5aU1 TYR 249 HE2 0.06 -0.01 -0.09 -0.04 6.85 6.78 2x5aU1 GLN 250 H -0.02 0.64 0.16 -0.55 8.47 8.71 2x5aU1 GLN 250 HA -0.13 0.16 1.23 -0.75 4.36 4.87 2x5aU1 GLN 250 HB2 -0.34 0.02 -0.07 -0.04 2.15 1.72 2x5aU1 GLN 250 HB3 -0.10 -0.05 -0.11 -0.04 2.02 1.72 2x5aU1 GLN 250 HG2 0.09 0.08 0.12 -0.04 2.40 2.64 2x5aU1 GLN 250 HG3 0.17 -0.02 0.00 -0.04 2.39 2.50 2x5aU1 GLN 250 HE21 0.27 0.01 -0.04 -0.04 6.97 7.17 2x5aU1 GLN 250 HE22 0.63 -0.00 -0.03 -0.04 7.69 8.25 2x5aU1 GLY 251 H -0.22 0.47 0.26 -0.55 8.43 8.40 2x5aU1 GLY 251 HA2 -0.17 0.16 0.88 -0.51 4.01 4.36 2x5aU1 GLY 251 HA3 -0.19 -0.01 0.34 -0.51 4.01 3.64 2x5aU1 TRP 252 H -0.16 0.71 0.43 -0.55 7.97 8.40 2x5aU1 TRP 252 HA -0.25 0.23 0.84 -0.75 4.62 4.68 2x5aU1 TRP 252 HB2 -1.62 0.03 0.16 -0.04 3.23 1.75 2x5aU1 TRP 252 HB3 -0.47 0.05 -0.11 -0.04 3.23 2.66 2x5aU1 TRP 252 HD1 -0.40 0.12 0.01 -0.04 7.22 6.91 2x5aU1 TRP 252 HE1 -0.05 -0.01 -0.05 -0.04 10.20 10.06 2x5aU1 TRP 252 HE3 -0.07 0.07 -0.41 -0.04 7.59 7.14 2x5aU1 TRP 252 HZ2 -0.01 -0.02 -0.05 -0.04 7.44 7.32 2x5aU1 TRP 252 HZ3 -0.00 0.13 -0.18 -0.04 7.13 7.04 2x5aU1 TRP 252 HH2 0.00 -0.01 -0.05 -0.04 7.19 7.09 2x5aU1 LYS 253 H -0.02 0.70 0.20 -0.55 8.42 8.75 2x5aU1 LYS 253 HA 0.03 -0.04 0.80 -0.75 4.32 4.36 2x5aU1 LYS 253 HB2 -0.03 0.02 -0.07 -0.04 1.87 1.74 2x5aU1 LYS 253 HB3 -0.03 -0.01 0.14 -0.04 1.79 1.86 2x5aU1 LYS 253 HG2 0.02 -0.04 -0.05 -0.04 1.46 1.35 2x5aU1 LYS 253 HG3 0.01 0.12 0.12 -0.04 1.46 1.66 2x5aU1 LYS 253 HD2 -0.01 -0.00 -0.12 -0.04 1.69 1.51 2x5aU1 LYS 253 HD3 -0.01 -0.04 -0.04 -0.04 1.68 1.54 2x5aU1 LYS 253 HE2 -0.00 -0.04 -0.04 -0.04 2.99 2.86 2x5aU1 LYS 253 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.91 2x5aU1 GLY 254 H 0.10 0.16 0.10 -0.55 8.43 8.24 2x5aU1 GLY 254 HA2 0.09 0.07 0.36 -0.51 4.01 4.02 2x5aU1 GLY 254 HA3 0.07 0.01 0.50 -0.51 4.01 4.08 2x5aU1 THR 255 H 0.10 0.13 0.27 -0.55 8.28 8.22 2x5aU1 THR 255 HA 0.28 0.17 0.69 -0.75 4.39 4.78 2x5aU1 THR 255 HB 0.13 0.01 0.15 -0.04 4.32 4.57 2x5aU1 THR 255 HG23 0.08 -0.00 -0.06 -0.04 1.22 1.20 2x5aU1 THR 256 H 0.08 0.39 0.09 -0.55 8.28 8.30 2x5aU1 THR 256 HA -0.10 0.10 0.76 -0.75 4.39 4.40 2x5aU1 THR 256 HB -0.07 0.04 0.12 -0.04 4.32 4.37 2x5aU1 THR 256 HG23 -0.10 0.02 -0.03 -0.04 1.22 1.07 2x5aU1 ALA 257 H -0.45 0.18 0.17 -0.55 8.40 7.74 2x5aU1 ALA 257 HA -1.26 0.13 0.73 -0.75 4.34 3.19 2x5aU1 ALA 257 HB3 -1.42 0.01 0.00 -0.04 1.41 -0.04 2x5aU1 LEU 258 H -0.50 0.42 0.12 -0.55 8.37 7.86 2x5aU1 LEU 258 HA -0.19 0.13 0.92 -0.75 4.35 4.46 2x5aU1 LEU 258 HB2 -0.20 0.21 0.13 -0.04 1.64 1.73 2x5aU1 LEU 258 HB3 -0.14 -0.06 -0.04 -0.04 1.64 1.35 2x5aU1 LEU 258 HG -0.10 0.00 0.07 -0.04 1.64 1.57 2x5aU1 LEU 258 HD13 -0.11 -0.00 -0.10 -0.04 0.93 0.68 2x5aU1 LEU 258 HD23 -0.06 0.00 -0.02 -0.04 0.89 0.77 2x5aU1 ASN 259 H -0.09 0.18 0.17 -0.55 8.53 8.24 2x5aU1 ASN 259 HA -0.04 0.11 0.68 -0.75 4.76 4.76 2x5aU1 ASN 259 HB2 -0.03 0.04 0.14 -0.04 2.88 2.99 2x5aU1 ASN 259 HB3 0.00 0.01 0.23 -0.04 2.79 2.99 2x5aU1 ASN 259 HD21 0.14 0.02 0.02 -0.04 7.03 7.17 2x5aU1 ASN 259 HD22 0.07 0.03 0.05 -0.04 7.74 7.84 2x5aU1 LEU 260 H 0.05 0.83 0.51 -0.55 8.37 9.21 2x5aU1 LEU 260 HA 0.06 0.16 0.85 -0.75 4.35 4.67 2x5aU1 LEU 260 HB2 -0.20 0.09 -0.08 -0.04 1.64 1.41 2x5aU1 LEU 260 HB3 0.02 -0.04 0.10 -0.04 1.64 1.67 2x5aU1 LEU 260 HG -0.19 -0.13 -0.02 -0.04 1.64 1.27 2x5aU1 LEU 260 HD13 -0.50 -0.00 -0.12 -0.04 0.93 0.27 2x5aU1 LEU 260 HD23 -0.06 0.02 -0.11 -0.04 0.89 0.71 2x5aU1 PHE 261 H 0.29 0.08 -0.08 -0.55 8.34 8.07 2x5aU1 PHE 261 HA 0.03 0.07 0.40 -0.75 4.62 4.37 2x5aU1 PHE 261 HB2 0.17 -0.02 0.11 -0.04 3.15 3.37 2x5aU1 PHE 261 HB3 0.12 0.02 0.08 -0.04 3.06 3.23 2x5aU1 PHE 261 HD2 0.19 -0.01 -0.10 -0.04 7.28 7.32 2x5aU1 PHE 261 HE2 0.18 0.01 -0.04 -0.04 7.38 7.49 2x5aU1 PHE 261 HZ 0.23 0.01 -0.03 -0.04 7.32 7.49 2x5aU1 PRO 262 HA 0.19 0.14 0.53 -0.51 4.44 4.79 2x5aU1 PRO 262 HB2 0.09 0.04 -0.07 -0.04 2.28 2.30 2x5aU1 PRO 262 HB3 0.14 0.02 0.08 -0.04 2.02 2.22 2x5aU1 PRO 262 HG2 0.12 0.05 0.03 -0.04 2.03 2.19 2x5aU1 PRO 262 HG3 0.25 0.02 0.03 -0.04 2.03 2.29 2x5aU1 PRO 262 HD2 0.14 0.15 -0.06 -0.04 3.68 3.86 2x5aU1 PRO 262 HD3 0.28 -0.02 0.03 -0.04 3.65 3.90 2x5aU1 VAL 263 H 0.06 0.08 -0.40 -0.55 8.24 7.44 2x5aU1 VAL 263 HA 0.02 0.10 0.57 -0.75 4.13 4.07 2x5aU1 VAL 263 HB 0.08 -0.02 0.07 -0.04 2.12 2.22 2x5aU1 VAL 263 HG13 0.14 -0.07 -0.19 -0.04 0.97 0.80 2x5aU1 VAL 263 HG23 0.03 0.00 0.02 -0.04 0.95 0.96 2x5aU1 MET 264 H -0.22 0.28 -0.11 -0.55 8.47 7.87 2x5aU1 MET 264 HA -0.52 0.09 0.46 -0.75 4.52 3.81 2x5aU1 MET 264 HB2 -1.20 -0.03 -0.01 -0.04 2.15 0.88 2x5aU1 MET 264 HB3 -1.47 -0.05 -0.02 -0.04 2.03 0.45 2x5aU1 MET 264 HG2 -0.77 0.11 0.10 -0.04 2.63 2.02 2x5aU1 MET 264 HG3 -1.48 -0.02 -0.17 -0.04 2.56 0.86 2x5aU1 MET 264 HE3 -0.72 -0.01 -0.05 -0.04 2.10 1.29 2x5aU1 ASP 265 H -0.49 0.47 0.28 -0.55 8.40 8.12 2x5aU1 ASP 265 HA -0.15 0.11 0.76 -0.75 4.63 4.60 2x5aU1 ASP 265 HB2 -0.15 0.10 0.11 -0.04 2.71 2.73 2x5aU1 ASP 265 HB3 -0.17 -0.05 0.23 -0.04 2.70 2.67 2x5aU1 PHE 266 H 0.10 0.27 0.20 -0.55 8.34 8.36 2x5aU1 PHE 266 HA -0.06 0.13 0.39 -0.75 4.62 4.33 2x5aU1 PHE 266 HB2 -0.07 -0.03 0.10 -0.04 3.15 3.10 2x5aU1 PHE 266 HB3 -0.05 0.03 0.06 -0.04 3.06 3.06 2x5aU1 PHE 266 HD2 -0.13 -0.03 0.07 -0.04 7.28 7.15 2x5aU1 PHE 266 HE2 -0.60 0.04 0.01 -0.04 7.38 6.79 2x5aU1 PHE 266 HZ -0.91 -0.01 -0.04 -0.04 7.32 6.32 2x5aU1 GLU 267 H 0.06 0.02 -0.14 -0.55 8.60 8.00 2x5aU1 GLU 267 HA 0.05 0.18 0.49 -0.75 4.29 4.26 2x5aU1 GLU 267 HB2 0.02 -0.05 0.05 -0.04 2.09 2.07 2x5aU1 GLU 267 HB3 0.02 0.04 -0.02 -0.04 1.99 1.99 2x5aU1 GLU 267 HG2 0.05 -0.06 -0.00 -0.04 2.34 2.29 2x5aU1 GLU 267 HG3 0.02 0.01 0.00 -0.04 2.34 2.33 2x5aU1 ARG 268 H -0.01 0.03 -0.19 -0.55 8.46 7.74 2x5aU1 ARG 268 HA 0.02 0.09 0.42 -0.75 4.34 4.11 2x5aU1 ARG 268 HB2 -0.05 0.10 0.11 -0.04 1.90 2.02 2x5aU1 ARG 268 HB3 -0.01 -0.05 0.00 -0.04 1.80 1.70 2x5aU1 ARG 268 HG2 -0.01 0.02 -0.04 -0.04 1.67 1.60 2x5aU1 ARG 268 HG3 -0.02 -0.07 -0.01 -0.04 1.67 1.53 2x5aU1 ARG 268 HD2 -0.03 0.00 -0.05 -0.04 3.22 3.10 2x5aU1 ARG 268 HD3 -0.06 0.00 -0.05 -0.04 3.22 3.07 2x5aU1 TYR 269 H 0.07 0.31 -0.22 -0.55 8.29 7.90 2x5aU1 TYR 269 HA 0.00 -0.20 0.53 -0.75 4.56 4.14 2x5aU1 TYR 269 HB2 -0.19 0.09 0.14 -0.04 3.06 3.06 2x5aU1 TYR 269 HB3 -0.14 0.06 0.15 -0.04 2.98 3.01 2x5aU1 TYR 269 HD2 -0.03 -0.04 -0.12 -0.04 7.15 6.92 2x5aU1 TYR 269 HE2 0.12 0.00 -0.09 -0.04 6.85 6.84 2x5aU1 ARG 270 H 0.05 0.28 0.22 -0.55 8.46 8.46 2x5aU1 ARG 270 HA -0.03 0.12 0.49 -0.75 4.34 4.17 2x5aU1 ARG 270 HB2 0.06 0.07 0.23 -0.04 1.90 2.22 2x5aU1 ARG 270 HB3 0.02 -0.11 0.05 -0.04 1.80 1.72 2x5aU1 ARG 270 HG2 0.04 0.09 -0.03 -0.04 1.67 1.72 2x5aU1 ARG 270 HG3 0.06 0.18 0.18 -0.04 1.67 2.04 2x5aU1 ARG 270 HD2 0.03 -0.07 0.06 -0.04 3.22 3.20 2x5aU1 ARG 270 HD3 0.02 -0.10 0.06 -0.04 3.22 3.17 2x5aU1 THR 271 H -0.04 0.12 0.07 -0.55 8.28 7.89 2x5aU1 THR 271 HA -0.14 0.16 0.66 -0.75 4.39 4.31 2x5aU1 THR 271 HB -0.02 0.07 -0.18 -0.04 4.32 4.15 2x5aU1 THR 271 HG23 0.06 0.02 -0.16 -0.04 1.22 1.10 2x5aU1 ARG 272 H -0.06 0.10 0.13 -0.55 8.46 8.08 2x5aU1 ARG 272 HA 0.10 0.11 0.58 -0.75 4.34 4.38 2x5aU1 ARG 272 HB2 0.00 0.01 0.06 -0.04 1.90 1.94 2x5aU1 ARG 272 HB3 0.04 -0.06 0.12 -0.04 1.80 1.86 2x5aU1 ARG 272 HG2 0.13 0.13 -0.04 -0.04 1.67 1.86 2x5aU1 ARG 272 HG3 0.15 -0.04 0.12 -0.04 1.67 1.85 2x5aU1 ARG 272 HD2 0.07 -0.09 0.02 -0.04 3.22 3.17 2x5aU1 ARG 272 HD3 0.10 0.16 0.06 -0.04 3.22 3.50 2x5aU1 ILE 273 H 0.03 -0.05 0.04 -0.55 8.25 7.71 2x5aU1 ILE 273 HA 0.10 0.19 0.61 -0.75 4.18 4.33 2x5aU1 ILE 273 HB 0.00 -0.06 0.08 -0.04 1.89 1.87 2x5aU1 ILE 273 HG12 0.02 -0.10 0.10 -0.04 1.49 1.47 2x5aU1 ILE 273 HG13 0.02 0.01 0.02 -0.04 1.21 1.21 2x5aU1 ILE 273 HG23 0.03 0.02 -0.16 -0.04 0.93 0.78 2x5aU1 ILE 273 HD13 0.10 0.02 -0.01 -0.04 0.88 0.95 2x5aU1 ILE 274 H 0.05 0.45 0.22 -0.55 8.25 8.42 2x5aU1 ILE 274 HA 0.04 0.07 0.63 -0.75 4.18 4.16 2x5aU1 ILE 274 HB -0.08 -0.11 0.04 -0.04 1.89 1.70 2x5aU1 ILE 274 HG12 -0.03 0.15 -0.10 -0.04 1.49 1.47 2x5aU1 ILE 274 HG13 -0.70 -0.07 -0.15 -0.04 1.21 0.25 2x5aU1 ILE 274 HG23 -0.08 0.01 -0.18 -0.04 0.93 0.63 2x5aU1 ILE 274 HD13 -0.91 -0.00 -0.28 -0.04 0.88 -0.35 2x5aU1 GLU 275 H 0.04 0.13 0.05 -0.55 8.60 8.27 2x5aU1 GLU 275 HA -0.04 0.11 0.69 -0.75 4.29 4.30 2x5aU1 GLU 275 HB2 -0.55 0.01 -0.03 -0.04 2.09 1.47 2x5aU1 GLU 275 HB3 -0.15 -0.04 0.07 -0.04 1.99 1.83 2x5aU1 GLU 275 HG2 -0.37 0.07 -0.17 -0.04 2.34 1.82 2x5aU1 GLU 275 HG3 -0.33 0.01 -0.05 -0.04 2.34 1.92 2x5aU1 LYS 276 H 0.00 0.07 0.02 -0.55 8.42 7.95 2x5aU1 LYS 276 HA 0.06 0.10 0.16 -0.75 4.32 3.89 2x5aU1 LYS 276 HB2 0.03 -0.09 0.10 -0.04 1.87 1.87 2x5aU1 LYS 276 HB3 0.04 0.10 0.01 -0.04 1.79 1.90 2x5aU1 LYS 276 HG2 0.04 0.05 -0.41 -0.04 1.46 1.10 2x5aU1 LYS 276 HG3 0.02 -0.12 -0.03 -0.04 1.46 1.28 2x5aU1 LYS 276 HD2 0.02 -0.07 0.04 -0.04 1.69 1.64 2x5aU1 LYS 276 HD3 0.03 0.10 0.06 -0.04 1.68 1.82 2x5aU1 LYS 276 HE2 0.03 -0.00 0.17 -0.04 2.99 3.15 2x5aU1 LYS 276 HE3 0.02 -0.08 0.06 -0.04 2.99 2.95 2x5aU1 GLY 277 H 0.09 0.53 0.25 -0.55 8.43 8.75 2x5aU1 GLY 277 HA2 0.08 -0.05 0.22 -0.51 4.01 3.74 2x5aU1 GLY 277 HA3 0.13 0.22 0.59 -0.51 4.01 4.44 2x5aU1 GLN 278 H 0.10 0.66 0.28 -0.55 8.47 8.97 2x5aU1 GLN 278 HA 0.08 0.14 0.85 -0.75 4.36 4.68 2x5aU1 GLN 278 HB2 0.07 0.04 0.14 -0.04 2.15 2.37 2x5aU1 GLN 278 HB3 0.06 -0.01 -0.15 -0.04 2.02 1.88 2x5aU1 GLN 278 HG2 0.04 0.00 -0.07 -0.04 2.40 2.32 2x5aU1 GLN 278 HG3 0.01 -0.04 -0.25 -0.04 2.39 2.07 2x5aU1 GLN 278 HE21 0.02 0.00 -0.06 -0.04 6.97 6.89 2x5aU1 GLN 278 HE22 0.02 0.00 -0.08 -0.04 7.69 7.60 2x5aU1 MET 279 H 0.05 0.51 0.30 -0.55 8.47 8.78 2x5aU1 MET 279 HA -0.37 0.17 1.05 -0.75 4.52 4.61 2x5aU1 MET 279 HB2 -0.27 -0.02 -0.05 -0.04 2.15 1.77 2x5aU1 MET 279 HB3 -0.28 -0.05 0.07 -0.04 2.03 1.73 2x5aU1 MET 279 HG2 -0.77 0.03 -0.25 -0.04 2.63 1.59 2x5aU1 MET 279 HG3 -1.55 0.07 -0.05 -0.04 2.56 0.99 2x5aU1 MET 279 HE3 -1.54 -0.01 -0.18 -0.04 2.10 0.33 2x5aU1 GLU 280 H -0.35 0.62 0.33 -0.55 8.60 8.65 2x5aU1 GLU 280 HA -0.08 0.17 0.93 -0.75 4.29 4.55 2x5aU1 GLU 280 HB2 -0.13 -0.02 0.02 -0.04 2.09 1.91 2x5aU1 GLU 280 HB3 -0.08 0.05 -0.08 -0.04 1.99 1.84 2x5aU1 GLU 280 HG2 -0.01 0.07 -0.03 -0.04 2.34 2.33 2x5aU1 GLU 280 HG3 -0.05 -0.04 -0.22 -0.04 2.34 1.99 2x5aU1 LEU 281 H -0.08 0.22 0.13 -0.55 8.37 8.09 2x5aU1 LEU 281 HA -0.17 0.08 0.67 -0.75 4.35 4.18 2x5aU1 LEU 281 HB2 -0.02 0.04 0.07 -0.04 1.64 1.68 2x5aU1 LEU 281 HB3 -0.07 0.00 -0.10 -0.04 1.64 1.43 2x5aU1 LEU 281 HG -0.15 -0.02 -0.03 -0.04 1.64 1.40 2x5aU1 LEU 281 HD13 0.23 0.01 -0.13 -0.04 0.93 1.00 2x5aU1 LEU 281 HD23 -0.70 -0.00 -0.20 -0.04 0.89 -0.06 2x5aU1 ILE 282 H -0.07 0.54 0.17 -0.55 8.25 8.35 2x5aU1 ILE 282 HA -0.03 0.09 0.85 -0.75 4.18 4.34 2x5aU1 ILE 282 HB -0.03 0.05 0.08 -0.04 1.89 1.95 2x5aU1 ILE 282 HG12 -0.05 -0.03 -0.14 -0.04 1.49 1.22 2x5aU1 ILE 282 HG13 -0.08 -0.06 -0.11 -0.04 1.21 0.91 2x5aU1 ILE 282 HG23 -0.02 0.02 -0.04 -0.04 0.93 0.85 2x5aU1 ILE 282 HD13 -0.06 -0.00 -0.24 -0.04 0.88 0.54 2x5aU1 ASN 283 H -0.00 0.16 0.16 -0.55 8.53 8.30 2x5aU1 ASN 283 HA 0.01 0.02 0.35 -0.75 4.76 4.38 2x5aU1 ASN 283 HB2 0.01 0.05 -0.04 -0.04 2.88 2.85 2x5aU1 ASN 283 HB3 0.02 0.16 -0.03 -0.04 2.79 2.90 2x5aU1 ASN 283 HD21 0.02 0.29 0.23 -0.04 7.03 7.53 2x5aU1 ASN 283 HD22 0.02 0.13 0.01 -0.04 7.74 7.86 2x5aU1 LEU 284 H 0.01 0.21 -0.15 -0.55 8.37 7.90 2x5aU1 LEU 284 HA 0.06 0.22 0.96 -0.75 4.35 4.83 2x5aU1 LEU 284 HB2 0.02 -0.06 -0.17 -0.04 1.64 1.38 2x5aU1 LEU 284 HB3 0.07 0.07 -0.03 -0.04 1.64 1.71 2x5aU1 LEU 284 HG 0.02 0.20 -0.53 -0.04 1.64 1.29 2x5aU1 LEU 284 HD13 0.01 -0.05 -0.13 -0.04 0.93 0.71 2x5aU1 LEU 284 HD23 0.05 -0.01 -0.19 -0.04 0.89 0.70 2x5aU1 SER 285 H 0.09 0.63 0.25 -0.55 8.46 8.89 2x5aU1 SER 285 HA 0.02 0.12 0.72 -0.75 4.49 4.60 2x5aU1 SER 285 HB2 0.00 -0.03 0.03 -0.04 3.95 3.92 2x5aU1 SER 285 HB3 0.03 -0.03 -0.04 -0.04 3.93 3.86 2x5aU1 LYS 286 H 0.13 0.29 0.23 -0.55 8.42 8.52 2x5aU1 LYS 286 HA 0.07 0.11 0.57 -0.75 4.32 4.31 2x5aU1 LYS 286 HB2 -0.15 0.08 -0.21 -0.04 1.87 1.55 2x5aU1 LYS 286 HB3 -0.35 -0.02 -0.01 -0.04 1.79 1.37 2x5aU1 LYS 286 HG2 0.02 -0.01 -0.05 -0.04 1.46 1.38 2x5aU1 LYS 286 HG3 -0.05 0.03 0.07 -0.04 1.46 1.48 2x5aU1 LYS 286 HD2 -0.36 0.01 -0.04 -0.04 1.69 1.26 2x5aU1 LYS 286 HD3 -1.11 -0.00 -0.08 -0.04 1.68 0.44 2x5aU1 LYS 286 HE2 -0.04 -0.00 -0.07 -0.04 2.99 2.84 2x5aU1 LYS 286 HE3 -0.07 0.01 -0.01 -0.04 2.99 2.87 2x5aU1 ALA 287 H 0.29 0.28 0.16 -0.55 8.40 8.59 2x5aU1 ALA 287 HA 0.25 0.28 0.78 -0.75 4.34 4.90 2x5aU1 ALA 287 HB3 0.11 -0.00 -0.06 -0.04 1.41 1.42 2x5aU1 GLU 288 H 0.07 0.64 0.31 -0.55 8.60 9.07 2x5aU1 GLU 288 HA 0.34 0.15 0.94 -0.75 4.29 4.98 2x5aU1 GLU 288 HB2 0.07 -0.02 0.21 -0.04 2.09 2.31 2x5aU1 GLU 288 HB3 0.10 0.03 0.06 -0.04 1.99 2.14 2x5aU1 GLU 288 HG2 0.19 0.05 0.00 -0.04 2.34 2.54 2x5aU1 GLU 288 HG3 0.28 -0.06 -0.27 -0.04 2.34 2.25 2x5aU1 PHE 289 H 0.44 0.35 0.23 -0.55 8.34 8.81 2x5aU1 PHE 289 HA 0.09 0.24 1.07 -0.75 4.62 5.26 2x5aU1 PHE 289 HB2 0.21 0.14 0.02 -0.04 3.15 3.48 2x5aU1 PHE 289 HB3 0.09 -0.06 -0.16 -0.04 3.06 2.89 2x5aU1 PHE 289 HD2 -0.09 -0.02 -0.30 -0.04 7.28 6.83 2x5aU1 PHE 289 HE2 -0.01 0.01 -0.14 -0.04 7.38 7.20 2x5aU1 PHE 289 HZ -0.06 -0.02 -0.10 -0.04 7.32 7.11 2x5aU1 LYS 290 H 0.13 0.24 0.01 -0.55 8.42 8.25 2x5aU1 LYS 290 HA -0.09 0.18 0.99 -0.75 4.32 4.64 2x5aU1 LYS 290 HB2 -0.02 -0.00 0.23 -0.04 1.87 2.03 2x5aU1 LYS 290 HB3 -0.71 0.01 0.02 -0.04 1.79 1.06 2x5aU1 LYS 290 HG2 0.01 0.00 -0.30 -0.04 1.46 1.14 2x5aU1 LYS 290 HG3 0.07 0.00 -0.04 -0.04 1.46 1.45 2x5aU1 LYS 290 HD2 -0.26 -0.02 -0.15 -0.04 1.69 1.22 2x5aU1 LYS 290 HD3 -0.10 0.01 -0.05 -0.04 1.68 1.50 2x5aU1 LYS 290 HE2 0.05 0.01 -0.06 -0.04 2.99 2.95 2x5aU1 LYS 290 HE3 0.13 -0.02 -0.07 -0.04 2.99 2.99 2x5aU1 ILE 291 H -0.06 0.51 0.24 -0.55 8.25 8.39 2x5aU1 ILE 291 HA 0.09 0.13 1.07 -0.75 4.18 4.71 2x5aU1 ILE 291 HB 0.05 -0.02 0.00 -0.04 1.89 1.88 2x5aU1 ILE 291 HG12 0.00 0.02 -0.11 -0.04 1.49 1.37 2x5aU1 ILE 291 HG13 0.12 0.07 -0.00 -0.04 1.21 1.36 2x5aU1 ILE 291 HG23 0.02 -0.00 -0.20 -0.04 0.93 0.71 2x5aU1 ILE 291 HD13 0.11 -0.02 -0.26 -0.04 0.88 0.66 2x5aU1 LYS 292 H -0.01 0.51 0.31 -0.55 8.42 8.68 2x5aU1 LYS 292 HA 0.08 0.57 1.17 -0.75 4.32 5.38 2x5aU1 LYS 292 HB2 0.48 -0.02 -0.12 -0.04 1.87 2.17 2x5aU1 LYS 292 HB3 0.38 0.01 -0.09 -0.04 1.79 2.04 2x5aU1 LYS 292 HG2 0.03 0.14 -0.04 -0.04 1.46 1.55 2x5aU1 LYS 292 HG3 -0.25 -0.12 0.01 -0.04 1.46 1.05 2x5aU1 LYS 292 HD2 0.55 0.03 -0.15 -0.04 1.69 2.07 2x5aU1 LYS 292 HD3 0.56 0.03 -0.16 -0.04 1.68 2.06 2x5aU1 LYS 292 HE2 0.16 -0.09 -0.19 -0.04 2.99 2.83 2x5aU1 LYS 292 HE3 0.13 -0.06 -0.11 -0.04 2.99 2.92 2x5aU1 ARG 293 H 0.11 0.45 0.25 -0.55 8.46 8.72 2x5aU1 ARG 293 HA 0.06 0.00 0.89 -0.75 4.34 4.54 2x5aU1 ARG 293 HB2 0.06 -0.04 -0.11 -0.04 1.90 1.76 2x5aU1 ARG 293 HB3 0.11 -0.03 0.10 -0.04 1.80 1.94 2x5aU1 ARG 293 HG2 0.13 0.07 -0.12 -0.04 1.67 1.70 2x5aU1 ARG 293 HG3 0.12 0.27 0.08 -0.04 1.67 2.10 2x5aU1 ARG 293 HD2 0.07 -0.06 -0.26 -0.04 3.22 2.94 2x5aU1 ARG 293 HD3 0.06 -0.03 -0.25 -0.04 3.22 2.97 2x5aU1 LYS 294 H 0.48 0.11 0.18 -0.55 8.42 8.64 2x5aU1 LYS 294 HA 0.45 0.16 0.66 -0.75 4.32 4.84 2x5aU1 LYS 294 HB2 0.41 -0.10 0.08 -0.04 1.87 2.23 2x5aU1 LYS 294 HB3 0.19 -0.02 -0.03 -0.04 1.79 1.89 2x5aU1 LYS 294 HG2 0.19 0.25 0.00 -0.04 1.46 1.86 2x5aU1 LYS 294 HG3 0.22 -0.09 -0.16 -0.04 1.46 1.39 2x5aU1 LYS 294 HD2 -0.12 -0.08 -0.04 -0.04 1.69 1.41 2x5aU1 LYS 294 HD3 -0.15 -0.07 -0.04 -0.04 1.68 1.39 2x5aU1 LYS 294 HE2 0.04 0.20 -0.09 -0.04 2.99 3.10 2x5aU1 LYS 294 HE3 -0.04 -0.02 -0.00 -0.04 2.99 2.89 2x5aU1 ALA 295 H 0.28 0.99 0.36 -0.55 8.40 9.48 2x5aU1 ALA 295 HA 0.15 0.01 0.66 -0.75 4.34 4.41 2x5aU1 ALA 295 HB3 0.15 -0.00 -0.07 -0.04 1.41 1.44 2x5aU1 ASP 296 H 0.15 0.09 0.09 -0.55 8.40 8.18 2x5aU1 ASP 296 HA 0.13 0.18 0.50 -0.75 4.63 4.69 2x5aU1 ASP 296 HB2 0.13 -0.05 0.13 -0.04 2.71 2.88 2x5aU1 ASP 296 HB3 0.12 0.02 -0.00 -0.04 2.70 2.80 2x5aU1 PHE 297 H 0.27 0.12 -0.04 -0.55 8.34 8.15 2x5aU1 PHE 297 HA 0.32 0.22 0.81 -0.75 4.62 5.22 2x5aU1 PHE 297 HB2 0.11 0.01 -0.14 -0.04 3.15 3.09 2x5aU1 PHE 297 HB3 0.08 -0.02 0.02 -0.04 3.06 3.10 2x5aU1 PHE 297 HD2 0.10 0.02 -0.18 -0.04 7.28 7.18 2x5aU1 PHE 297 HE2 0.09 -0.03 -0.07 -0.04 7.38 7.33 2x5aU1 PHE 297 HZ 0.09 -0.00 -0.06 -0.04 7.32 7.31 2x5aU1 VAL 298 H -0.47 0.19 -0.04 -0.55 8.24 7.36 2x5aU1 VAL 298 HA -0.34 0.16 0.40 -0.75 4.13 3.60 2x5aU1 VAL 298 HB -0.59 0.04 -0.17 -0.04 2.12 1.36 2x5aU1 VAL 298 HG13 -1.54 -0.01 -0.06 -0.04 0.97 -0.67 2x5aU1 VAL 298 HG23 -0.17 0.02 -0.19 -0.04 0.95 0.57