============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 66 rings ring int. center anis. iso. HIS 1 0.900 88.904 28.805 120.999 -99.200 -91.000 PHE 4 1.000 82.242 40.536 124.945 -99.200 -91.000 TRP 13 1.040 98.850 31.932 136.050 -99.200 -91.000 TRP6 13 1.020 96.686 31.065 135.632 -99.200 -91.000 TYR 20 0.840 94.440 19.637 138.394 -99.200 -91.000 TRP 25 1.040 95.988 25.421 138.633 -99.200 -91.000 TRP6 25 1.020 95.328 25.629 136.375 -99.200 -91.000 TYR 27 0.840 99.005 30.721 145.883 -99.200 -91.000 PHE 45 1.000 83.576 33.040 156.839 -99.200 -91.000 TYR 52 0.840 90.083 51.860 142.785 -99.200 -91.000 PHE 56 1.000 95.069 42.370 141.543 -99.200 -91.000 PHE 60 1.000 89.387 41.025 151.704 -99.200 -91.000 HIS 64 0.900 84.582 42.407 163.898 -99.200 -91.000 PHE 70 1.000 81.021 43.593 163.104 -99.200 -91.000 HIS 72 0.900 86.676 44.369 159.284 -99.200 -91.000 PHE 73 1.000 89.133 49.135 150.392 -99.200 -91.000 TRP 82 1.040 94.215 39.983 149.662 -99.200 -91.000 TRP6 82 1.020 93.029 41.665 148.481 -99.200 -91.000 TRP 91 1.040 78.236 49.765 154.429 -99.200 -91.000 TRP6 91 1.020 78.466 49.501 152.090 -99.200 -91.000 PHE 99 1.000 70.300 52.291 154.810 -99.200 -91.000 TYR 103 0.840 72.824 39.803 159.951 -99.200 -91.000 TYR 105 0.840 75.676 36.595 156.218 -99.200 -91.000 TYR 116 0.840 85.045 49.694 141.063 -99.200 -91.000 TYR 117 0.840 75.927 50.000 141.272 -99.200 -91.000 PHE 120 1.000 75.386 45.049 152.247 -99.200 -91.000 HIS 125 0.900 62.010 43.588 161.496 -99.200 -91.000 PHE 136 1.000 86.389 49.825 145.530 -99.200 -91.000 PHE 139 1.000 83.544 51.516 150.955 -99.200 -91.000 TYR 146 0.840 65.507 40.755 145.563 -99.200 -91.000 PHE 149 1.000 62.509 35.201 156.238 -99.200 -91.000 PHE 156 1.000 73.348 38.584 134.893 -99.200 -91.000 TYR 164 0.840 71.278 49.726 136.979 -99.200 -91.000 HIS 174 0.900 72.048 27.160 159.890 -99.200 -91.000 PHE 177 1.000 63.516 26.389 150.633 -99.200 -91.000 PHE 181 1.000 62.894 32.283 141.408 -99.200 -91.000 HIS 189 0.900 61.341 51.840 142.978 -99.200 -91.000 TRP 190 1.040 65.806 45.569 142.851 -99.200 -91.000 TRP6 190 1.020 67.556 45.179 141.291 -99.200 -91.000 HIS 193 0.900 60.749 39.774 141.081 -99.200 -91.000 PHE 195 1.000 64.223 27.577 138.077 -99.200 -91.000 TYR 202 0.840 72.092 11.410 136.783 -99.200 -91.000 TRP 204 1.040 72.551 11.540 144.255 -99.200 -91.000 TRP6 204 1.020 72.940 9.692 145.686 -99.200 -91.000 TRP 205 1.040 77.447 18.764 141.638 -99.200 -91.000 TRP6 205 1.020 77.774 21.109 141.738 -99.200 -91.000 TYR 215 0.840 81.968 40.438 137.935 -99.200 -91.000 TRP 223 1.040 75.206 37.197 130.549 -99.200 -91.000 TRP6 223 1.020 76.558 39.042 131.174 -99.200 -91.000 TYR 227 0.840 75.828 26.059 139.611 -99.200 -91.000 HIS 228 0.900 76.279 28.536 147.123 -99.200 -91.000 TYR 237 0.840 72.894 21.648 155.005 -99.200 -91.000 TYR 239 0.840 77.246 25.392 151.476 -99.200 -91.000 PHE 241 1.000 84.413 26.759 143.167 -99.200 -91.000 TYR 256 0.840 76.373 24.542 125.984 -99.200 -91.000 TYR 260 0.840 81.425 14.625 135.858 -99.200 -91.000 TYR 261 0.840 82.776 17.863 142.608 -99.200 -91.000 TYR 269 0.840 93.253 24.769 151.624 -99.200 -91.000 PHE 274 1.000 81.984 29.301 162.656 -99.200 -91.000 PHE 280 1.000 79.311 30.966 149.615 -99.200 -91.000 TYR 296 0.840 90.858 36.541 145.259 -99.200 -91.000 TYR 297 0.840 88.656 27.870 147.194 -99.200 -91.000 HIS 303 0.900 91.503 28.191 156.604 -99.200 -91.000 PHE 308 1.000 95.842 30.881 141.000 -99.200 -91.000 TYR 310 0.840 95.446 29.479 131.089 -99.200 -91.000 PHE 317 1.000 84.605 20.266 134.036 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vkdA1 HIS 0 HA -0.01 -0.02 0.04 -0.75 4.63 3.89 1vkdA1 HIS 0 HB2 -0.00 0.02 0.02 -0.04 3.26 3.26 1vkdA1 HIS 0 HB3 -0.00 -0.02 0.01 -0.04 3.20 3.14 1vkdA1 HIS 0 HD2 0.00 0.02 0.00 -0.04 6.97 6.96 1vkdA1 HIS 0 HE1 -0.00 -0.01 -0.02 -0.04 7.75 7.68 1vkdA1 LYS 2 HA -0.19 0.01 0.27 -0.75 4.32 3.65 1vkdA1 LYS 2 HB2 -0.18 0.05 0.15 -0.04 1.87 1.86 1vkdA1 LYS 2 HB3 -0.27 -0.12 0.06 -0.04 1.79 1.42 1vkdA1 LYS 2 HG2 -0.67 -0.02 -0.06 -0.04 1.46 0.67 1vkdA1 LYS 2 HG3 -1.20 -0.01 -0.31 -0.04 1.46 -0.10 1vkdA1 LYS 2 HD2 -0.30 -0.02 0.08 -0.04 1.69 1.41 1vkdA1 LYS 2 HD3 -0.21 0.03 0.09 -0.04 1.68 1.56 1vkdA1 LYS 2 HE2 -0.17 0.01 0.02 -0.04 2.99 2.81 1vkdA1 LYS 2 HE3 -0.17 -0.03 0.01 -0.04 2.99 2.76 1vkdA1 VAL 3 H -0.21 0.21 0.14 -0.55 8.24 7.82 1vkdA1 VAL 3 HA -0.04 0.25 1.06 -0.75 4.13 4.64 1vkdA1 VAL 3 HB -0.04 -0.06 0.08 -0.04 2.12 2.06 1vkdA1 VAL 3 HG13 0.06 0.01 -0.15 -0.04 0.97 0.85 1vkdA1 VAL 3 HG23 -0.02 -0.00 -0.10 -0.04 0.95 0.79 1vkdA1 PHE 4 H 0.26 0.74 0.16 -0.55 8.34 8.94 1vkdA1 PHE 4 HA 0.03 0.13 0.73 -0.75 4.62 4.76 1vkdA1 PHE 4 HB2 -0.01 0.01 0.22 -0.04 3.15 3.33 1vkdA1 PHE 4 HB3 0.03 -0.01 0.12 -0.04 3.06 3.16 1vkdA1 PHE 4 HD2 -0.05 0.08 -0.23 -0.04 7.28 7.03 1vkdA1 PHE 4 HE2 -0.05 -0.02 -0.24 -0.04 7.38 7.03 1vkdA1 PHE 4 HZ -0.04 -0.01 -0.10 -0.04 7.32 7.13 1vkdA1 THR 5 H 0.08 0.30 -0.02 -0.55 8.28 8.09 1vkdA1 THR 5 HA 0.19 0.20 0.77 -0.75 4.39 4.80 1vkdA1 THR 5 HB 0.17 -0.09 0.30 -0.04 4.32 4.66 1vkdA1 THR 5 HG23 0.19 -0.00 -0.12 -0.04 1.22 1.25 1vkdA1 GLU 6 H 0.15 0.15 0.22 -0.55 8.60 8.58 1vkdA1 GLU 6 HA 0.08 0.08 0.61 -0.75 4.29 4.31 1vkdA1 GLU 6 HB2 0.11 0.00 -0.01 -0.04 2.09 2.15 1vkdA1 GLU 6 HB3 0.08 0.03 0.16 -0.04 1.99 2.21 1vkdA1 GLU 6 HG2 0.15 -0.04 0.14 -0.04 2.34 2.55 1vkdA1 GLU 6 HG3 0.15 0.05 0.09 -0.04 2.34 2.59 1vkdA1 LYS 7 H 0.04 0.16 0.23 -0.55 8.42 8.29 1vkdA1 LYS 7 HA 0.02 -0.16 0.78 -0.75 4.32 4.21 1vkdA1 LYS 7 HB2 0.02 0.03 0.18 -0.04 1.87 2.07 1vkdA1 LYS 7 HB3 0.01 -0.00 0.09 -0.04 1.79 1.84 1vkdA1 LYS 7 HG2 0.00 -0.01 0.06 -0.04 1.46 1.48 1vkdA1 LYS 7 HG3 0.02 0.03 0.14 -0.04 1.46 1.61 1vkdA1 LYS 7 HD2 0.01 0.01 0.07 -0.04 1.69 1.74 1vkdA1 LYS 7 HD3 0.00 -0.01 0.05 -0.04 1.68 1.68 1vkdA1 LYS 7 HE2 -0.00 0.02 0.01 -0.04 2.99 2.98 1vkdA1 LYS 7 HE3 0.01 0.02 0.03 -0.04 2.99 3.01 1vkdA1 ILE 8 H 0.03 -0.00 0.08 -0.55 8.25 7.81 1vkdA1 ILE 8 HA 0.05 0.24 0.68 -0.75 4.18 4.39 1vkdA1 ILE 8 HB 0.13 -0.05 0.07 -0.04 1.89 2.00 1vkdA1 ILE 8 HG12 0.11 0.10 -0.25 -0.04 1.49 1.41 1vkdA1 ILE 8 HG13 0.10 0.02 -0.56 -0.04 1.21 0.73 1vkdA1 ILE 8 HG23 0.27 -0.00 -0.14 -0.04 0.93 1.02 1vkdA1 ILE 8 HD13 0.20 -0.01 -0.16 -0.04 0.88 0.87 1vkdA1 PRO 9 HA -0.00 0.04 0.27 -0.51 4.44 4.24 1vkdA1 PRO 9 HB2 0.01 0.09 -0.01 -0.04 2.28 2.33 1vkdA1 PRO 9 HB3 0.00 0.00 0.08 -0.04 2.02 2.07 1vkdA1 PRO 9 HG2 0.01 0.08 0.04 -0.04 2.03 2.12 1vkdA1 PRO 9 HG3 0.00 0.06 0.03 -0.04 2.03 2.07 1vkdA1 PRO 9 HD2 0.01 0.20 0.01 -0.04 3.68 3.86 1vkdA1 PRO 9 HD3 0.01 0.06 -0.16 -0.04 3.65 3.53 1vkdA1 ASN 10 H 0.09 0.08 -0.35 -0.55 8.53 7.80 1vkdA1 ASN 10 HA 0.09 0.19 0.63 -0.75 4.76 4.91 1vkdA1 ASN 10 HB2 0.17 0.04 0.13 -0.04 2.88 3.18 1vkdA1 ASN 10 HB3 0.07 -0.05 0.00 -0.04 2.79 2.77 1vkdA1 ASN 10 HD21 -0.14 0.31 0.01 -0.04 7.03 7.18 1vkdA1 ASN 10 HD22 0.07 -0.01 0.10 -0.04 7.74 7.86 1vkdA1 ILE 11 H 0.14 0.36 -0.46 -0.55 8.25 7.75 1vkdA1 ILE 11 HA 0.25 0.02 0.30 -0.75 4.18 4.00 1vkdA1 ILE 11 HB 0.13 0.02 0.05 -0.04 1.89 2.05 1vkdA1 ILE 11 HG12 0.16 0.27 -0.15 -0.04 1.49 1.72 1vkdA1 ILE 11 HG13 0.18 -0.04 -0.04 -0.04 1.21 1.28 1vkdA1 ILE 11 HG23 -0.02 -0.01 -0.19 -0.04 0.93 0.67 1vkdA1 ILE 11 HD13 0.09 -0.05 -0.27 -0.04 0.88 0.61 1vkdA1 PRO 12 HA -0.05 0.04 0.57 -0.51 4.44 4.49 1vkdA1 PRO 12 HB2 0.06 -0.06 -0.12 -0.04 2.28 2.12 1vkdA1 PRO 12 HB3 -0.12 0.04 -0.02 -0.04 2.02 1.87 1vkdA1 PRO 12 HG2 -0.01 -0.05 0.03 -0.04 2.03 1.96 1vkdA1 PRO 12 HG3 -0.13 0.04 0.02 -0.04 2.03 1.91 1vkdA1 PRO 12 HD2 -0.19 -0.04 0.13 -0.04 3.68 3.54 1vkdA1 PRO 12 HD3 -0.82 0.22 0.01 -0.04 3.65 3.02 1vkdA1 TRP 13 H -0.12 0.21 0.13 -0.55 7.97 7.65 1vkdA1 TRP 13 HA -1.19 0.09 0.64 -0.75 4.62 3.41 1vkdA1 TRP 13 HB2 -0.20 0.14 -0.45 -0.04 3.23 2.67 1vkdA1 TRP 13 HB3 -0.19 -0.00 -0.09 -0.04 3.23 2.90 1vkdA1 TRP 13 HD1 -0.07 -0.03 -0.22 -0.04 7.22 6.86 1vkdA1 TRP 13 HE1 0.07 -0.06 -0.18 -0.04 10.20 10.00 1vkdA1 TRP 13 HE3 -0.24 0.18 -0.01 -0.04 7.59 7.48 1vkdA1 TRP 13 HZ2 0.11 -0.05 -0.09 -0.04 7.44 7.36 1vkdA1 TRP 13 HZ3 -0.25 0.12 0.24 -0.04 7.13 7.20 1vkdA1 TRP 13 HH2 -0.61 -0.07 -0.18 -0.04 7.19 6.29 1vkdA1 GLU 14 H -2.59 0.30 0.07 -0.55 8.60 5.83 1vkdA1 GLU 14 HA -0.45 0.06 0.45 -0.75 4.29 3.59 1vkdA1 GLU 14 HB2 -0.14 -0.01 -0.11 -0.04 2.09 1.80 1vkdA1 GLU 14 HB3 -0.01 0.02 0.00 -0.04 1.99 1.96 1vkdA1 GLU 14 HG2 -0.05 0.19 -0.01 -0.04 2.34 2.42 1vkdA1 GLU 14 HG3 0.00 0.00 0.11 -0.04 2.34 2.41 1vkdA1 GLU 15 H -0.20 0.08 0.05 -0.55 8.60 7.99 1vkdA1 GLU 15 HA 0.01 0.02 0.40 -0.75 4.29 3.97 1vkdA1 GLU 15 HB2 -0.05 -0.04 0.07 -0.04 2.09 2.03 1vkdA1 GLU 15 HB3 -0.05 0.12 -0.01 -0.04 1.99 2.01 1vkdA1 GLU 15 HG2 0.33 0.01 0.02 -0.04 2.34 2.66 1vkdA1 GLU 15 HG3 0.22 -0.03 0.01 -0.04 2.34 2.50 1vkdA1 ARG 16 H -0.56 0.04 0.11 -0.55 8.46 7.50 1vkdA1 ARG 16 HA -2.30 0.12 0.39 -0.75 4.34 1.80 1vkdA1 ARG 16 HB2 -1.26 0.06 0.04 -0.04 1.90 0.70 1vkdA1 ARG 16 HB3 -2.54 -0.03 0.07 -0.04 1.80 -0.74 1vkdA1 ARG 16 HG2 -0.37 -0.14 0.02 -0.04 1.67 1.14 1vkdA1 ARG 16 HG3 -0.35 0.14 -0.33 -0.04 1.67 1.09 1vkdA1 ARG 16 HD2 -0.10 -0.08 -0.01 -0.04 3.22 2.98 1vkdA1 ARG 16 HD3 -0.15 0.19 -0.02 -0.04 3.22 3.20 1vkdA1 PRO 17 HA -0.18 0.02 0.48 -0.51 4.44 4.26 1vkdA1 PRO 17 HB2 -0.10 0.02 -0.04 -0.04 2.28 2.11 1vkdA1 PRO 17 HB3 -0.12 0.01 0.10 -0.04 2.02 1.98 1vkdA1 PRO 17 HG2 -0.35 0.01 0.08 -0.04 2.03 1.73 1vkdA1 PRO 17 HG3 -0.21 0.06 0.09 -0.04 2.03 1.93 1vkdA1 PRO 17 HD2 -0.76 0.07 0.17 -0.04 3.68 3.11 1vkdA1 PRO 17 HD3 -0.76 0.20 0.18 -0.04 3.65 3.23 1vkdA1 GLU 18 H -0.08 0.08 0.14 -0.55 8.60 8.20 1vkdA1 GLU 18 HA -0.06 0.06 0.38 -0.75 4.29 3.91 1vkdA1 GLU 18 HB2 -0.04 -0.01 0.17 -0.04 2.09 2.16 1vkdA1 GLU 18 HB3 -0.03 0.01 0.05 -0.04 1.99 1.98 1vkdA1 GLU 18 HG2 -0.03 -0.02 0.05 -0.04 2.34 2.30 1vkdA1 GLU 18 HG3 -0.03 0.02 0.05 -0.04 2.34 2.34 1vkdA1 GLY 19 H -0.03 0.12 0.16 -0.55 8.43 8.14 1vkdA1 GLY 19 HA2 -0.02 0.00 0.29 -0.51 4.01 3.78 1vkdA1 GLY 19 HA3 -0.01 0.03 0.39 -0.51 4.01 3.92 1vkdA1 TYR 20 H 0.04 0.50 -0.39 -0.55 8.29 7.89 1vkdA1 TYR 20 HA -0.05 -0.01 0.59 -0.75 4.56 4.35 1vkdA1 TYR 20 HB2 -0.13 -0.02 -0.03 -0.04 3.06 2.85 1vkdA1 TYR 20 HB3 -0.23 0.06 0.05 -0.04 2.98 2.81 1vkdA1 TYR 20 HD2 -0.02 0.04 -0.10 -0.04 7.15 7.02 1vkdA1 TYR 20 HE2 0.19 0.06 -0.19 -0.04 6.85 6.86 1vkdA1 THR 21 H -0.55 0.05 0.19 -0.55 8.28 7.42 1vkdA1 THR 21 HA -0.13 0.16 0.47 -0.75 4.39 4.15 1vkdA1 THR 21 HB -0.10 -0.00 0.04 -0.04 4.32 4.22 1vkdA1 THR 21 HG23 -0.08 0.04 -0.02 -0.04 1.22 1.12 1vkdA1 GLY 22 H -1.23 -0.05 0.02 -0.55 8.43 6.63 1vkdA1 GLY 22 HA2 -0.18 0.10 0.41 -0.51 4.01 3.84 1vkdA1 GLY 22 HA3 -0.25 0.05 0.33 -0.51 4.01 3.63 1vkdA1 PRO 23 HA 0.18 0.06 0.40 -0.51 4.44 4.57 1vkdA1 PRO 23 HB2 -0.10 -0.04 -0.07 -0.04 2.28 2.04 1vkdA1 PRO 23 HB3 -0.08 0.07 0.01 -0.04 2.02 1.98 1vkdA1 PRO 23 HG2 -0.54 0.06 0.08 -0.04 2.03 1.58 1vkdA1 PRO 23 HG3 -1.85 0.05 0.07 -0.04 2.03 0.26 1vkdA1 PRO 23 HD2 -0.38 0.13 0.25 -0.04 3.68 3.64 1vkdA1 PRO 23 HD3 -0.45 0.14 0.21 -0.04 3.65 3.50 1vkdA1 VAL 24 H 0.11 0.19 -0.20 -0.55 8.24 7.80 1vkdA1 VAL 24 HA -0.25 0.38 0.95 -0.75 4.13 4.46 1vkdA1 VAL 24 HB -0.11 0.02 -0.05 -0.04 2.12 1.94 1vkdA1 VAL 24 HG13 -0.13 -0.03 -0.30 -0.04 0.97 0.47 1vkdA1 VAL 24 HG23 -0.08 -0.01 -0.34 -0.04 0.95 0.48 1vkdA1 TRP 25 H -0.75 0.63 0.33 -0.55 7.97 7.63 1vkdA1 TRP 25 HA -0.17 0.15 0.90 -0.75 4.62 4.74 1vkdA1 TRP 25 HB2 -0.46 0.02 0.08 -0.04 3.23 2.83 1vkdA1 TRP 25 HB3 -0.69 0.02 -0.08 -0.04 3.23 2.44 1vkdA1 TRP 25 HD1 -0.06 0.12 -0.28 -0.04 7.22 6.95 1vkdA1 TRP 25 HE1 -0.42 0.53 -0.25 -0.04 10.20 10.02 1vkdA1 TRP 25 HE3 0.24 0.03 -0.39 -0.04 7.59 7.42 1vkdA1 TRP 25 HZ2 -0.51 0.01 -0.05 -0.04 7.44 6.84 1vkdA1 TRP 25 HZ3 0.24 0.06 -0.08 -0.04 7.13 7.32 1vkdA1 TRP 25 HH2 0.39 -0.07 -0.07 -0.04 7.19 7.39 1vkdA1 ARG 26 H 0.04 0.10 0.14 -0.55 8.46 8.19 1vkdA1 ARG 26 HA -0.01 0.15 0.75 -0.75 4.34 4.48 1vkdA1 ARG 26 HB2 0.10 -0.03 0.05 -0.04 1.90 1.97 1vkdA1 ARG 26 HB3 0.19 0.09 0.09 -0.04 1.80 2.13 1vkdA1 ARG 26 HG2 0.21 0.04 -0.01 -0.04 1.67 1.87 1vkdA1 ARG 26 HG3 0.04 -0.03 0.03 -0.04 1.67 1.66 1vkdA1 ARG 26 HD2 0.05 -0.00 0.03 -0.04 3.22 3.26 1vkdA1 ARG 26 HD3 0.21 -0.01 0.01 -0.04 3.22 3.39 1vkdA1 TYR 27 H 0.00 0.68 0.29 -0.55 8.29 8.71 1vkdA1 TYR 27 HA 0.24 0.06 0.53 -0.75 4.56 4.64 1vkdA1 TYR 27 HB2 -0.21 0.05 0.02 -0.04 3.06 2.88 1vkdA1 TYR 27 HB3 -0.11 -0.06 0.16 -0.04 2.98 2.93 1vkdA1 TYR 27 HD2 0.11 0.01 -0.09 -0.04 7.15 7.13 1vkdA1 TYR 27 HE2 0.02 0.09 -0.10 -0.04 6.85 6.82 1vkdA1 SER 28 H 0.04 0.17 0.16 -0.55 8.46 8.28 1vkdA1 SER 28 HA -0.06 0.09 0.27 -0.75 4.49 4.04 1vkdA1 SER 28 HB2 -0.08 0.00 0.11 -0.04 3.95 3.95 1vkdA1 SER 28 HB3 -0.04 0.04 0.13 -0.04 3.93 4.02 1vkdA1 LYS 29 H -1.31 -0.03 -0.46 -0.55 8.42 6.07 1vkdA1 LYS 29 HA -0.30 0.27 0.85 -0.75 4.32 4.39 1vkdA1 LYS 29 HB2 -0.95 -0.04 -0.02 -0.04 1.87 0.81 1vkdA1 LYS 29 HB3 -0.25 0.06 0.11 -0.04 1.79 1.68 1vkdA1 LYS 29 HG2 -0.24 0.07 -0.22 -0.04 1.46 1.03 1vkdA1 LYS 29 HG3 -0.40 -0.08 -0.10 -0.04 1.46 0.84 1vkdA1 LYS 29 HD2 -0.03 -0.01 -0.03 -0.04 1.69 1.57 1vkdA1 LYS 29 HD3 -0.09 0.04 -0.01 -0.04 1.68 1.58 1vkdA1 LYS 29 HE2 -0.06 0.02 -0.03 -0.04 2.99 2.87 1vkdA1 LYS 29 HE3 -0.08 -0.03 -0.05 -0.04 2.99 2.79 1vkdA1 ASN 30 H -0.29 0.39 -0.35 -0.55 8.53 7.73 1vkdA1 ASN 30 HA -0.22 -0.07 0.34 -0.75 4.76 4.06 1vkdA1 ASN 30 HB2 -0.24 0.09 0.08 -0.04 2.88 2.76 1vkdA1 ASN 30 HB3 -1.11 -0.03 -0.01 -0.04 2.79 1.60 1vkdA1 ASN 30 HD21 0.09 0.39 0.27 -0.04 7.03 7.74 1vkdA1 ASN 30 HD22 0.22 -0.04 0.08 -0.04 7.74 7.96 1vkdA1 PRO 31 HA -0.43 -0.06 0.48 -0.51 4.44 3.91 1vkdA1 PRO 31 HB2 -0.17 0.16 0.09 -0.04 2.28 2.32 1vkdA1 PRO 31 HB3 -0.56 -0.04 0.05 -0.04 2.02 1.42 1vkdA1 PRO 31 HG2 -0.24 0.03 -0.03 -0.04 2.03 1.75 1vkdA1 PRO 31 HG3 -0.90 -0.00 0.05 -0.04 2.03 1.14 1vkdA1 PRO 31 HD2 -0.26 0.11 0.19 -0.04 3.68 3.69 1vkdA1 PRO 31 HD3 -0.48 0.02 0.29 -0.04 3.65 3.43 1vkdA1 ILE 32 H -0.06 0.47 0.38 -0.55 8.25 8.49 1vkdA1 ILE 32 HA 0.06 0.20 0.79 -0.75 4.18 4.47 1vkdA1 ILE 32 HB 0.20 0.16 0.13 -0.04 1.89 2.33 1vkdA1 ILE 32 HG12 0.05 0.00 -0.09 -0.04 1.49 1.41 1vkdA1 ILE 32 HG13 0.14 0.02 -0.11 -0.04 1.21 1.21 1vkdA1 ILE 32 HG23 0.19 -0.04 -0.07 -0.04 0.93 0.97 1vkdA1 ILE 32 HD13 0.33 -0.01 -0.11 -0.04 0.88 1.06 1vkdA1 ILE 33 H 0.02 0.38 0.25 -0.55 8.25 8.35 1vkdA1 ILE 33 HA 0.03 0.12 0.43 -0.75 4.18 4.01 1vkdA1 ILE 33 HB 0.08 0.16 -0.11 -0.04 1.89 1.97 1vkdA1 ILE 33 HG12 -0.06 -0.01 -0.04 -0.04 1.49 1.35 1vkdA1 ILE 33 HG13 -0.01 -0.01 0.12 -0.04 1.21 1.27 1vkdA1 ILE 33 HG23 -0.04 -0.02 -0.18 -0.04 0.93 0.66 1vkdA1 ILE 33 HD13 -0.05 0.01 -0.00 -0.04 0.88 0.80 1vkdA1 GLY 34 H 0.02 0.22 -0.02 -0.55 8.43 8.11 1vkdA1 GLY 34 HA2 0.04 0.23 0.75 -0.51 4.01 4.52 1vkdA1 GLY 34 HA3 0.15 -0.01 0.59 -0.51 4.01 4.24 1vkdA1 ARG 35 H 0.04 0.06 0.16 -0.55 8.46 8.17 1vkdA1 ARG 35 HA -0.07 0.28 0.62 -0.75 4.34 4.41 1vkdA1 ARG 35 HB2 0.01 -0.06 0.14 -0.04 1.90 1.95 1vkdA1 ARG 35 HB3 -0.03 0.03 0.07 -0.04 1.80 1.84 1vkdA1 ARG 35 HG2 -0.13 0.05 0.10 -0.04 1.67 1.64 1vkdA1 ARG 35 HG3 0.03 -0.04 0.07 -0.04 1.67 1.68 1vkdA1 ARG 35 HD2 -0.02 -0.03 0.04 -0.04 3.22 3.17 1vkdA1 ARG 35 HD3 -0.07 0.09 0.09 -0.04 3.22 3.29 1vkdA1 ASN 36 H -0.06 0.66 0.18 -0.55 8.53 8.76 1vkdA1 ASN 36 HA -0.07 0.38 0.33 -0.75 4.76 4.64 1vkdA1 ASN 36 HB2 -0.04 -0.00 -0.03 -0.04 2.88 2.77 1vkdA1 ASN 36 HB3 -0.05 -0.01 0.11 -0.04 2.79 2.81 1vkdA1 ASN 36 HD21 -0.03 -0.04 0.00 -0.04 7.03 6.93 1vkdA1 ASN 36 HD22 -0.02 -0.01 -0.09 -0.04 7.74 7.57 1vkdA1 PRO 37 HA -0.07 0.09 0.32 -0.51 4.44 4.27 1vkdA1 PRO 37 HB2 -0.16 -0.01 -0.19 -0.04 2.28 1.89 1vkdA1 PRO 37 HB3 -0.10 -0.02 -0.09 -0.04 2.02 1.77 1vkdA1 PRO 37 HG2 -0.17 -0.05 -0.16 -0.04 2.03 1.61 1vkdA1 PRO 37 HG3 -0.11 0.01 -0.26 -0.04 2.03 1.63 1vkdA1 PRO 37 HD2 -0.10 0.07 -0.44 -0.04 3.68 3.17 1vkdA1 PRO 37 HD3 -0.07 0.31 -0.36 -0.04 3.65 3.50 1vkdA1 VAL 38 H -0.13 0.22 -0.12 -0.55 8.24 7.65 1vkdA1 VAL 38 HA -0.09 0.20 0.63 -0.75 4.13 4.12 1vkdA1 VAL 38 HB -0.10 -0.01 0.10 -0.04 2.12 2.06 1vkdA1 VAL 38 HG13 -0.14 0.05 -0.37 -0.04 0.97 0.47 1vkdA1 VAL 38 HG23 -0.26 -0.06 -0.17 -0.04 0.95 0.43 1vkdA1 PRO 39 HA -0.08 0.11 0.37 -0.51 4.44 4.34 1vkdA1 PRO 39 HB2 -0.08 -0.01 0.09 -0.04 2.28 2.24 1vkdA1 PRO 39 HB3 -0.06 0.02 0.09 -0.04 2.02 2.03 1vkdA1 PRO 39 HG2 -0.05 0.02 0.10 -0.04 2.03 2.07 1vkdA1 PRO 39 HG3 -0.05 0.05 0.10 -0.04 2.03 2.09 1vkdA1 PRO 39 HD2 -0.07 0.10 0.22 -0.04 3.68 3.88 1vkdA1 PRO 39 HD3 -0.06 0.19 0.20 -0.04 3.65 3.94 1vkdA1 LYS 40 H -0.19 0.15 -0.15 -0.55 8.42 7.67 1vkdA1 LYS 40 HA -0.19 0.14 0.69 -0.75 4.32 4.20 1vkdA1 LYS 40 HB2 -0.48 0.13 0.05 -0.04 1.87 1.53 1vkdA1 LYS 40 HB3 -0.58 -0.08 0.14 -0.04 1.79 1.23 1vkdA1 LYS 40 HG2 -0.13 -0.00 0.01 -0.04 1.46 1.29 1vkdA1 LYS 40 HG3 -0.14 -0.03 -0.01 -0.04 1.46 1.24 1vkdA1 LYS 40 HD2 -0.15 0.09 0.03 -0.04 1.69 1.63 1vkdA1 LYS 40 HD3 -0.12 -0.03 0.03 -0.04 1.68 1.51 1vkdA1 LYS 40 HE2 -0.05 -0.02 -0.01 -0.04 2.99 2.87 1vkdA1 LYS 40 HE3 -0.06 0.00 -0.02 -0.04 2.99 2.87 1vkdA1 GLY 41 H -0.21 0.52 -0.45 -0.55 8.43 7.74 1vkdA1 GLY 41 HA2 -0.21 0.07 0.46 -0.51 4.01 3.82 1vkdA1 GLY 41 HA3 -0.21 -0.05 0.14 -0.51 4.01 3.38 1vkdA1 ALA 42 H -0.05 0.81 0.35 -0.55 8.40 8.97 1vkdA1 ALA 42 HA -0.07 0.09 0.84 -0.75 4.34 4.44 1vkdA1 ALA 42 HB3 -0.09 -0.00 -0.04 -0.04 1.41 1.24 1vkdA1 ARG 43 H -0.03 0.40 0.26 -0.55 8.46 8.54 1vkdA1 ARG 43 HA -0.05 0.31 0.76 -0.75 4.34 4.60 1vkdA1 ARG 43 HB2 -0.13 -0.09 0.03 -0.04 1.90 1.67 1vkdA1 ARG 43 HB3 -0.06 0.10 -0.08 -0.04 1.80 1.71 1vkdA1 ARG 43 HG2 -0.21 0.03 0.10 -0.04 1.67 1.55 1vkdA1 ARG 43 HG3 -0.14 0.19 -0.22 -0.04 1.67 1.46 1vkdA1 ARG 43 HD2 -0.19 -0.08 0.04 -0.04 3.22 2.95 1vkdA1 ARG 43 HD3 -0.28 -0.06 -0.07 -0.04 3.22 2.78 1vkdA1 VAL 44 H 0.02 0.64 0.22 -0.55 8.24 8.58 1vkdA1 VAL 44 HA 0.01 0.26 0.99 -0.75 4.13 4.64 1vkdA1 VAL 44 HB -0.10 -0.04 -0.06 -0.04 2.12 1.88 1vkdA1 VAL 44 HG13 -0.06 0.05 -0.07 -0.04 0.97 0.85 1vkdA1 VAL 44 HG23 -0.02 0.02 -0.19 -0.04 0.95 0.71 1vkdA1 PHE 45 H -0.25 0.22 0.17 -0.55 8.34 7.92 1vkdA1 PHE 45 HA -0.00 0.15 0.26 -0.75 4.62 4.28 1vkdA1 PHE 45 HB2 -0.01 -0.12 0.04 -0.04 3.15 3.02 1vkdA1 PHE 45 HB3 -0.05 0.06 -0.75 -0.04 3.06 2.27 1vkdA1 PHE 45 HD2 -0.11 -0.05 -0.47 -0.04 7.28 6.61 1vkdA1 PHE 45 HE2 -0.18 -0.02 -0.10 -0.04 7.38 7.03 1vkdA1 PHE 45 HZ -0.17 0.01 -0.08 -0.04 7.32 7.04 1vkdA1 ASN 46 H -0.33 0.17 0.27 -0.55 8.53 8.10 1vkdA1 ASN 46 HA -0.02 0.26 0.60 -0.75 4.76 4.84 1vkdA1 ASN 46 HB2 -0.19 -0.19 0.20 -0.04 2.88 2.66 1vkdA1 ASN 46 HB3 -0.05 0.18 0.10 -0.04 2.79 2.98 1vkdA1 ASN 46 HD21 -0.17 -0.03 -0.08 -0.04 7.03 6.71 1vkdA1 ASN 46 HD22 -0.00 0.52 0.21 -0.04 7.74 8.43 1vkdA1 SER 47 H -0.11 0.30 -0.10 -0.55 8.46 8.00 1vkdA1 SER 47 HA -0.83 0.18 0.60 -0.75 4.49 3.68 1vkdA1 SER 47 HB2 -1.08 0.01 -0.18 -0.04 3.95 2.66 1vkdA1 SER 47 HB3 -0.26 0.03 -0.35 -0.04 3.93 3.31 1vkdA1 ALA 48 H -0.46 0.75 0.10 -0.55 8.40 8.25 1vkdA1 ALA 48 HA -0.12 0.18 0.75 -0.75 4.34 4.39 1vkdA1 ALA 48 HB3 -0.01 0.03 -0.07 -0.04 1.41 1.31 1vkdA1 VAL 49 H -0.19 0.22 0.08 -0.55 8.24 7.79 1vkdA1 VAL 49 HA -0.18 0.26 0.85 -0.75 4.13 4.30 1vkdA1 VAL 49 HB -0.55 -0.03 -0.02 -0.04 2.12 1.48 1vkdA1 VAL 49 HG13 0.25 0.02 -0.22 -0.04 0.97 0.98 1vkdA1 VAL 49 HG23 -1.05 -0.02 -0.36 -0.04 0.95 -0.51 1vkdA1 VAL 50 H 0.11 0.59 0.31 -0.55 8.24 8.69 1vkdA1 VAL 50 HA 0.28 0.18 0.71 -0.75 4.13 4.54 1vkdA1 VAL 50 HB 0.35 0.10 0.06 -0.04 2.12 2.59 1vkdA1 VAL 50 HG13 0.35 -0.02 -0.17 -0.04 0.97 1.10 1vkdA1 VAL 50 HG23 0.08 -0.03 -0.20 -0.04 0.95 0.76 1vkdA1 PRO 51 HA -0.13 0.26 0.78 -0.51 4.44 4.85 1vkdA1 PRO 51 HB2 0.04 -0.06 -0.02 -0.04 2.28 2.20 1vkdA1 PRO 51 HB3 -0.11 0.03 0.06 -0.04 2.02 1.97 1vkdA1 PRO 51 HG2 0.18 0.00 0.10 -0.04 2.03 2.27 1vkdA1 PRO 51 HG3 0.24 0.01 0.06 -0.04 2.03 2.29 1vkdA1 PRO 51 HD2 0.29 0.11 0.26 -0.04 3.68 4.30 1vkdA1 PRO 51 HD3 0.31 0.15 0.21 -0.04 3.65 4.28 1vkdA1 TYR 52 H -0.10 0.71 0.01 -0.55 8.29 8.35 1vkdA1 TYR 52 HA 0.04 0.09 0.49 -0.75 4.56 4.42 1vkdA1 TYR 52 HB2 -0.21 0.12 -0.28 -0.04 3.06 2.64 1vkdA1 TYR 52 HB3 -0.15 -0.04 -0.14 -0.04 2.98 2.61 1vkdA1 TYR 52 HD2 0.07 0.02 -0.10 -0.04 7.15 7.10 1vkdA1 TYR 52 HE2 0.19 0.05 -0.05 -0.04 6.85 7.00 1vkdA1 ASN 53 H -0.27 0.19 0.06 -0.55 8.53 7.95 1vkdA1 ASN 53 HA -0.26 0.04 0.32 -0.75 4.76 4.11 1vkdA1 ASN 53 HB2 -0.94 -0.01 -0.36 -0.04 2.88 1.54 1vkdA1 ASN 53 HB3 -0.18 0.14 -0.10 -0.04 2.79 2.61 1vkdA1 ASN 53 HD21 -0.06 -0.02 0.01 -0.04 7.03 6.92 1vkdA1 ASN 53 HD22 -0.05 0.02 0.01 -0.04 7.74 7.69 1vkdA1 GLY 54 H -0.15 0.06 -0.12 -0.55 8.43 7.67 1vkdA1 GLY 54 HA2 -0.13 -0.04 0.30 -0.51 4.01 3.63 1vkdA1 GLY 54 HA3 -0.10 0.07 0.48 -0.51 4.01 3.95 1vkdA1 GLU 55 H -0.21 0.39 -0.60 -0.55 8.60 7.64 1vkdA1 GLU 55 HA -0.35 0.25 0.79 -0.75 4.29 4.22 1vkdA1 GLU 55 HB2 -0.07 0.08 0.03 -0.04 2.09 2.09 1vkdA1 GLU 55 HB3 -0.06 0.00 0.31 -0.04 1.99 2.20 1vkdA1 GLU 55 HG2 -0.04 0.04 0.20 -0.04 2.34 2.50 1vkdA1 GLU 55 HG3 -0.07 0.02 -0.30 -0.04 2.34 1.94 1vkdA1 PHE 56 H -0.01 0.61 0.34 -0.55 8.34 8.73 1vkdA1 PHE 56 HA 0.07 0.19 1.02 -0.75 4.62 5.14 1vkdA1 PHE 56 HB2 -0.29 -0.14 -0.05 -0.04 3.15 2.63 1vkdA1 PHE 56 HB3 0.17 0.08 -0.07 -0.04 3.06 3.19 1vkdA1 PHE 56 HD2 0.01 0.00 -0.44 -0.04 7.28 6.82 1vkdA1 PHE 56 HE2 0.05 0.05 -0.19 -0.04 7.38 7.25 1vkdA1 PHE 56 HZ 0.05 -0.07 -0.66 -0.04 7.32 6.60 1vkdA1 VAL 57 H 0.14 0.64 0.31 -0.55 8.24 8.78 1vkdA1 VAL 57 HA 0.17 0.19 0.84 -0.75 4.13 4.57 1vkdA1 VAL 57 HB -0.49 0.07 0.21 -0.04 2.12 1.86 1vkdA1 VAL 57 HG13 0.00 -0.02 -0.13 -0.04 0.97 0.77 1vkdA1 VAL 57 HG23 -0.96 0.00 -0.19 -0.04 0.95 -0.24 1vkdA1 GLY 58 H -0.30 0.53 0.32 -0.55 8.43 8.43 1vkdA1 GLY 58 HA2 -0.26 0.33 0.72 -0.51 4.01 4.29 1vkdA1 GLY 58 HA3 -0.73 -0.05 0.12 -0.51 4.01 2.84 1vkdA1 VAL 59 H -0.27 0.64 0.21 -0.55 8.24 8.27 1vkdA1 VAL 59 HA 0.06 0.23 0.81 -0.75 4.13 4.48 1vkdA1 VAL 59 HB 0.06 0.00 0.03 -0.04 2.12 2.17 1vkdA1 VAL 59 HG13 0.11 -0.01 -0.23 -0.04 0.97 0.79 1vkdA1 VAL 59 HG23 0.32 0.01 -0.17 -0.04 0.95 1.06 1vkdA1 PHE 60 H 0.20 0.79 0.23 -0.55 8.34 9.01 1vkdA1 PHE 60 HA -0.17 0.24 0.81 -0.75 4.62 4.74 1vkdA1 PHE 60 HB2 -0.11 -0.01 -0.03 -0.04 3.15 2.96 1vkdA1 PHE 60 HB3 -0.18 0.05 -0.14 -0.04 3.06 2.74 1vkdA1 PHE 60 HD2 -0.29 0.15 -0.25 -0.04 7.28 6.84 1vkdA1 PHE 60 HE2 -0.78 -0.01 -0.24 -0.04 7.38 6.31 1vkdA1 PHE 60 HZ -3.15 -0.01 -0.37 -0.04 7.32 3.76 1vkdA1 ARG 61 H -0.10 0.26 0.20 -0.55 8.46 8.27 1vkdA1 ARG 61 HA 0.01 0.34 0.98 -0.75 4.34 4.92 1vkdA1 ARG 61 HB2 -0.10 -0.06 0.15 -0.04 1.90 1.84 1vkdA1 ARG 61 HB3 -0.40 -0.17 0.26 -0.04 1.80 1.46 1vkdA1 ARG 61 HG2 -0.32 0.03 -0.39 -0.04 1.67 0.94 1vkdA1 ARG 61 HG3 -0.07 0.12 0.05 -0.04 1.67 1.73 1vkdA1 ARG 61 HD2 -0.24 -0.13 0.04 -0.04 3.22 2.84 1vkdA1 ARG 61 HD3 -1.35 -0.03 -0.09 -0.04 3.22 1.70 1vkdA1 ILE 62 H 0.10 0.77 0.30 -0.55 8.25 8.88 1vkdA1 ILE 62 HA -0.04 0.30 1.00 -0.75 4.18 4.69 1vkdA1 ILE 62 HB -0.14 -0.02 -0.02 -0.04 1.89 1.67 1vkdA1 ILE 62 HG12 -0.14 0.03 -0.22 -0.04 1.49 1.12 1vkdA1 ILE 62 HG13 -0.08 -0.03 -0.47 -0.04 1.21 0.58 1vkdA1 ILE 62 HG23 -0.12 0.01 -0.31 -0.04 0.93 0.47 1vkdA1 ILE 62 HD13 -0.63 -0.01 -0.23 -0.04 0.88 -0.02 1vkdA1 ASP 63 H 0.11 0.43 0.18 -0.55 8.40 8.56 1vkdA1 ASP 63 HA 0.11 0.15 0.51 -0.75 4.63 4.64 1vkdA1 ASP 63 HB2 -0.01 -0.04 0.20 -0.04 2.71 2.83 1vkdA1 ASP 63 HB3 -0.08 0.03 -0.03 -0.04 2.70 2.58 1vkdA1 HIS 64 H 0.29 0.71 0.24 -0.55 8.41 9.11 1vkdA1 HIS 64 HA -0.06 0.18 0.80 -0.75 4.63 4.79 1vkdA1 HIS 64 HB2 0.11 -0.00 0.19 -0.04 3.26 3.52 1vkdA1 HIS 64 HB3 -0.07 -0.05 0.24 -0.04 3.20 3.28 1vkdA1 HIS 64 HD2 -0.03 -0.03 -0.39 -0.04 6.97 6.48 1vkdA1 HIS 64 HE1 -0.65 -0.05 -0.01 -0.04 7.75 6.99 1vkdA1 LYS 65 H -0.02 0.53 0.22 -0.55 8.42 8.59 1vkdA1 LYS 65 HA -0.02 0.13 0.62 -0.75 4.32 4.29 1vkdA1 LYS 65 HB2 -0.03 -0.00 0.10 -0.04 1.87 1.90 1vkdA1 LYS 65 HB3 -0.02 -0.02 0.17 -0.04 1.79 1.89 1vkdA1 LYS 65 HG2 -0.06 -0.02 -0.19 -0.04 1.46 1.15 1vkdA1 LYS 65 HG3 -0.09 0.10 -0.40 -0.04 1.46 1.03 1vkdA1 LYS 65 HD2 -0.05 -0.07 0.02 -0.04 1.69 1.56 1vkdA1 LYS 65 HD3 -0.04 -0.06 0.00 -0.04 1.68 1.54 1vkdA1 LYS 65 HE2 -0.09 0.33 0.03 -0.04 2.99 3.22 1vkdA1 LYS 65 HE3 -0.05 -0.11 0.04 -0.04 2.99 2.83 1vkdA1 ASN 66 H 0.10 0.02 -0.52 -0.55 8.53 7.59 1vkdA1 ASN 66 HA 0.04 0.23 0.68 -0.75 4.76 4.96 1vkdA1 ASN 66 HB2 0.06 0.03 0.18 -0.04 2.88 3.10 1vkdA1 ASN 66 HB3 0.07 0.03 0.05 -0.04 2.79 2.89 1vkdA1 ASN 66 HD21 0.21 0.05 0.01 -0.04 7.03 7.25 1vkdA1 ASN 66 HD22 0.11 0.02 0.02 -0.04 7.74 7.84 1vkdA1 THR 67 H 0.03 0.52 -0.13 -0.55 8.28 8.14 1vkdA1 THR 67 HA -0.07 0.11 0.28 -0.75 4.39 3.95 1vkdA1 THR 67 HB 0.02 0.14 0.09 -0.04 4.32 4.54 1vkdA1 THR 67 HG23 -0.09 -0.01 0.09 -0.04 1.22 1.18 1vkdA1 ARG 68 H 0.10 -0.08 -0.60 -0.55 8.46 7.32 1vkdA1 ARG 68 HA -0.04 0.17 0.64 -0.75 4.34 4.36 1vkdA1 ARG 68 HB2 0.10 -0.00 0.02 -0.04 1.90 1.98 1vkdA1 ARG 68 HB3 0.32 -0.08 0.02 -0.04 1.80 2.01 1vkdA1 ARG 68 HG2 -0.24 0.15 -0.00 -0.04 1.67 1.54 1vkdA1 ARG 68 HG3 -0.05 -0.01 0.07 -0.04 1.67 1.64 1vkdA1 ARG 68 HD2 0.05 -0.05 0.02 -0.04 3.22 3.20 1vkdA1 ARG 68 HD3 0.07 -0.04 0.01 -0.04 3.22 3.22 1vkdA1 PRO 69 HA 0.08 0.14 0.61 -0.51 4.44 4.75 1vkdA1 PRO 69 HB2 0.07 0.23 -0.11 -0.04 2.28 2.43 1vkdA1 PRO 69 HB3 -0.09 -0.01 0.00 -0.04 2.02 1.88 1vkdA1 PRO 69 HG2 -0.02 -0.08 0.01 -0.04 2.03 1.90 1vkdA1 PRO 69 HG3 -0.31 0.04 -0.00 -0.04 2.03 1.72 1vkdA1 PRO 69 HD2 -0.18 0.05 0.23 -0.04 3.68 3.75 1vkdA1 PRO 69 HD3 -0.17 0.25 0.28 -0.04 3.65 3.97 1vkdA1 PHE 70 H 0.23 0.52 0.37 -0.55 8.34 8.90 1vkdA1 PHE 70 HA -0.02 0.11 0.81 -0.75 4.62 4.76 1vkdA1 PHE 70 HB2 0.06 0.02 0.02 -0.04 3.15 3.20 1vkdA1 PHE 70 HB3 -0.07 -0.02 0.05 -0.04 3.06 2.98 1vkdA1 PHE 70 HD2 -0.33 0.04 -0.11 -0.04 7.28 6.84 1vkdA1 PHE 70 HE2 -0.14 -0.05 -0.05 -0.04 7.38 7.10 1vkdA1 PHE 70 HZ -0.06 -0.04 -0.01 -0.04 7.32 7.17 1vkdA1 LEU 71 H 0.11 0.16 0.14 -0.55 8.37 8.24 1vkdA1 LEU 71 HA 0.16 0.42 1.09 -0.75 4.35 5.26 1vkdA1 LEU 71 HB2 0.07 -0.04 0.03 -0.04 1.64 1.65 1vkdA1 LEU 71 HB3 0.07 0.01 -0.12 -0.04 1.64 1.55 1vkdA1 LEU 71 HG -0.07 -0.02 -0.27 -0.04 1.64 1.24 1vkdA1 LEU 71 HD13 -0.21 0.01 -0.23 -0.04 0.93 0.46 1vkdA1 LEU 71 HD23 0.04 0.01 -0.40 -0.04 0.89 0.49 1vkdA1 HIS 72 H 0.28 0.70 0.31 -0.55 8.41 9.15 1vkdA1 HIS 72 HA 0.03 0.09 0.94 -0.75 4.63 4.93 1vkdA1 HIS 72 HB2 0.04 -0.06 -0.07 -0.04 3.26 3.14 1vkdA1 HIS 72 HB3 0.01 0.16 -0.06 -0.04 3.20 3.27 1vkdA1 HIS 72 HD2 0.15 -0.02 -0.62 -0.04 6.97 6.43 1vkdA1 HIS 72 HE1 -0.05 0.19 -0.32 -0.04 7.75 7.53 1vkdA1 PHE 73 H 0.16 0.17 0.18 -0.55 8.34 8.29 1vkdA1 PHE 73 HA 0.12 0.29 0.94 -0.75 4.62 5.22 1vkdA1 PHE 73 HB2 -0.11 -0.03 0.10 -0.04 3.15 3.07 1vkdA1 PHE 73 HB3 0.01 -0.05 0.14 -0.04 3.06 3.12 1vkdA1 PHE 73 HD2 0.17 -0.06 -0.06 -0.04 7.28 7.29 1vkdA1 PHE 73 HE2 -0.12 -0.06 -0.07 -0.04 7.38 7.09 1vkdA1 PHE 73 HZ -0.19 -0.04 -0.01 -0.04 7.32 7.04 1vkdA1 GLY 74 H -0.47 0.60 0.37 -0.55 8.43 8.39 1vkdA1 GLY 74 HA2 -0.07 0.22 0.87 -0.51 4.01 4.52 1vkdA1 GLY 74 HA3 -0.07 -0.03 0.22 -0.51 4.01 3.62 1vkdA1 ARG 75 H 0.15 0.65 0.33 -0.55 8.46 9.03 1vkdA1 ARG 75 HA 0.07 0.26 1.05 -0.75 4.34 4.97 1vkdA1 ARG 75 HB2 0.05 -0.04 0.10 -0.04 1.90 1.97 1vkdA1 ARG 75 HB3 0.02 0.00 0.05 -0.04 1.80 1.84 1vkdA1 ARG 75 HG2 0.18 0.06 -0.02 -0.04 1.67 1.86 1vkdA1 ARG 75 HG3 0.13 -0.05 -0.30 -0.04 1.67 1.41 1vkdA1 ARG 75 HD2 0.14 -0.02 -0.03 -0.04 3.22 3.26 1vkdA1 ARG 75 HD3 0.13 -0.02 -0.03 -0.04 3.22 3.26 1vkdA1 SER 76 H -0.24 0.81 0.32 -0.55 8.46 8.80 1vkdA1 SER 76 HA -0.41 0.17 0.75 -0.75 4.49 4.25 1vkdA1 SER 76 HB2 -2.75 0.10 -0.40 -0.04 3.95 0.85 1vkdA1 SER 76 HB3 -1.46 0.00 -0.12 -0.04 3.93 2.31 1vkdA1 LYS 77 H -0.17 0.21 0.20 -0.55 8.42 8.11 1vkdA1 LYS 77 HA -0.02 0.15 0.68 -0.75 4.32 4.38 1vkdA1 LYS 77 HB2 -0.06 -0.04 0.19 -0.04 1.87 1.92 1vkdA1 LYS 77 HB3 -0.01 0.05 0.03 -0.04 1.79 1.81 1vkdA1 LYS 77 HG2 -0.02 0.06 0.07 -0.04 1.46 1.53 1vkdA1 LYS 77 HG3 -0.04 -0.01 0.02 -0.04 1.46 1.39 1vkdA1 LYS 77 HD2 -0.02 -0.01 0.03 -0.04 1.69 1.65 1vkdA1 LYS 77 HD3 -0.02 0.01 0.01 -0.04 1.68 1.65 1vkdA1 LYS 77 HE2 -0.03 0.02 -0.01 -0.04 2.99 2.93 1vkdA1 LYS 77 HE3 -0.05 -0.03 0.04 -0.04 2.99 2.91 1vkdA1 ASP 78 H -0.16 -0.06 0.03 -0.55 8.40 7.66 1vkdA1 ASP 78 HA 0.12 0.40 0.84 -0.75 4.63 5.24 1vkdA1 ASP 78 HB2 -0.03 0.10 0.09 -0.04 2.71 2.83 1vkdA1 ASP 78 HB3 -0.02 0.03 -0.07 -0.04 2.70 2.61 1vkdA1 GLY 79 H -0.43 -0.02 -0.20 -0.55 8.43 7.23 1vkdA1 GLY 79 HA2 -0.49 0.04 0.09 -0.51 4.01 3.14 1vkdA1 GLY 79 HA3 -0.54 0.20 0.39 -0.51 4.01 3.55 1vkdA1 ILE 80 H -0.24 -0.17 -0.38 -0.55 8.25 6.92 1vkdA1 ILE 80 HA 0.18 0.24 0.82 -0.75 4.18 4.67 1vkdA1 ILE 80 HB -0.05 -0.07 -0.03 -0.04 1.89 1.70 1vkdA1 ILE 80 HG12 -0.26 -0.01 -0.11 -0.04 1.49 1.06 1vkdA1 ILE 80 HG13 -0.11 0.06 -0.46 -0.04 1.21 0.65 1vkdA1 ILE 80 HG23 0.12 0.01 -0.17 -0.04 0.93 0.85 1vkdA1 ILE 80 HD13 -0.20 -0.00 -0.08 -0.04 0.88 0.56 1vkdA1 ASN 81 H -0.18 -0.10 0.05 -0.55 8.53 7.75 1vkdA1 ASN 81 HA 0.03 0.27 0.84 -0.75 4.76 5.14 1vkdA1 ASN 81 HB2 -0.10 -0.15 0.18 -0.04 2.88 2.77 1vkdA1 ASN 81 HB3 -0.04 0.09 0.02 -0.04 2.79 2.81 1vkdA1 ASN 81 HD21 0.01 0.06 -0.04 -0.04 7.03 7.03 1vkdA1 ASN 81 HD22 -0.04 -0.10 0.03 -0.04 7.74 7.59 1vkdA1 TRP 82 H 0.19 0.29 0.10 -0.55 7.97 8.00 1vkdA1 TRP 82 HA -0.04 0.21 0.71 -0.75 4.62 4.74 1vkdA1 TRP 82 HB2 -0.14 0.04 -0.07 -0.04 3.23 3.02 1vkdA1 TRP 82 HB3 -0.27 -0.00 -0.28 -0.04 3.23 2.65 1vkdA1 TRP 82 HD1 0.05 0.23 -0.41 -0.04 7.22 7.05 1vkdA1 TRP 82 HE1 0.20 0.33 -0.43 -0.04 10.20 10.26 1vkdA1 TRP 82 HE3 -0.05 0.02 -0.51 -0.04 7.59 7.01 1vkdA1 TRP 82 HZ2 -0.09 0.06 -0.25 -0.04 7.44 7.12 1vkdA1 TRP 82 HZ3 -0.02 0.09 -0.67 -0.04 7.13 6.50 1vkdA1 TRP 82 HH2 -0.00 0.11 -0.54 -0.04 7.19 6.72 1vkdA1 GLU 83 H 0.07 0.77 0.33 -0.55 8.60 9.23 1vkdA1 GLU 83 HA 0.02 0.18 0.89 -0.75 4.29 4.63 1vkdA1 GLU 83 HB2 0.03 -0.03 0.21 -0.04 2.09 2.25 1vkdA1 GLU 83 HB3 0.02 0.02 0.03 -0.04 1.99 2.03 1vkdA1 GLU 83 HG2 0.00 0.09 -0.03 -0.04 2.34 2.37 1vkdA1 GLU 83 HG3 -0.02 -0.03 -0.09 -0.04 2.34 2.15 1vkdA1 ILE 84 H -0.04 0.26 0.01 -0.55 8.25 7.92 1vkdA1 ILE 84 HA -0.09 0.14 0.90 -0.75 4.18 4.37 1vkdA1 ILE 84 HB -0.18 0.04 -0.07 -0.04 1.89 1.63 1vkdA1 ILE 84 HG12 -0.88 -0.01 -0.29 -0.04 1.49 0.27 1vkdA1 ILE 84 HG13 -0.26 -0.09 -0.38 -0.04 1.21 0.44 1vkdA1 ILE 84 HG23 -0.20 0.08 -0.28 -0.04 0.93 0.49 1vkdA1 ILE 84 HD13 -0.64 0.01 -0.20 -0.04 0.88 0.00 1vkdA1 GLU 85 H 0.07 0.67 0.30 -0.55 8.60 9.11 1vkdA1 GLU 85 HA 0.06 0.02 0.46 -0.75 4.29 4.07 1vkdA1 GLU 85 HB2 0.12 0.02 0.18 -0.04 2.09 2.37 1vkdA1 GLU 85 HB3 0.07 -0.08 0.12 -0.04 1.99 2.05 1vkdA1 GLU 85 HG2 0.22 0.11 0.11 -0.04 2.34 2.74 1vkdA1 GLU 85 HG3 0.23 -0.08 0.10 -0.04 2.34 2.55 1vkdA1 PRO 86 HA 0.01 0.07 0.44 -0.51 4.44 4.45 1vkdA1 PRO 86 HB2 -0.02 -0.02 0.02 -0.04 2.28 2.22 1vkdA1 PRO 86 HB3 -0.02 0.03 0.15 -0.04 2.02 2.14 1vkdA1 PRO 86 HG2 0.00 0.00 0.08 -0.04 2.03 2.08 1vkdA1 PRO 86 HG3 -0.00 0.03 0.10 -0.04 2.03 2.12 1vkdA1 PRO 86 HD2 0.03 0.06 0.25 -0.04 3.68 3.99 1vkdA1 PRO 86 HD3 0.02 0.19 0.25 -0.04 3.65 4.07 1vkdA1 GLU 87 H 0.03 0.09 -0.16 -0.55 8.60 8.00 1vkdA1 GLU 87 HA -0.03 0.16 0.87 -0.75 4.29 4.54 1vkdA1 GLU 87 HB2 -0.05 0.02 -0.00 -0.04 2.09 2.02 1vkdA1 GLU 87 HB3 -0.06 0.02 0.07 -0.04 1.99 1.97 1vkdA1 GLU 87 HG2 -0.01 -0.09 -0.14 -0.04 2.34 2.05 1vkdA1 GLU 87 HG3 -0.02 0.01 -0.03 -0.04 2.34 2.25 1vkdA1 GLU 88 H -0.21 0.06 0.08 -0.55 8.60 7.98 1vkdA1 GLU 88 HA -0.80 0.12 0.33 -0.75 4.29 3.19 1vkdA1 GLU 88 HB2 -0.02 0.04 0.12 -0.04 2.09 2.19 1vkdA1 GLU 88 HB3 -0.11 -0.07 0.06 -0.04 1.99 1.83 1vkdA1 GLU 88 HG2 -0.05 -0.12 -0.20 -0.04 2.34 1.94 1vkdA1 GLU 88 HG3 0.05 0.25 -0.15 -0.04 2.34 2.45 1vkdA1 ILE 89 H -0.24 0.64 0.34 -0.55 8.25 8.45 1vkdA1 ILE 89 HA -0.44 0.00 0.52 -0.75 4.18 3.51 1vkdA1 ILE 89 HB -0.44 0.02 0.03 -0.04 1.89 1.45 1vkdA1 ILE 89 HG12 -0.76 0.02 -0.03 -0.04 1.49 0.68 1vkdA1 ILE 89 HG13 -0.27 -0.08 -0.02 -0.04 1.21 0.79 1vkdA1 ILE 89 HG23 -1.88 -0.01 -0.28 -0.04 0.93 -1.28 1vkdA1 ILE 89 HD13 -0.42 0.00 -0.26 -0.04 0.88 0.16 1vkdA1 GLN 90 H -0.35 0.14 0.17 -0.55 8.47 7.88 1vkdA1 GLN 90 HA -0.06 0.13 0.83 -0.75 4.36 4.51 1vkdA1 GLN 90 HB2 -0.10 -0.02 0.15 -0.04 2.15 2.14 1vkdA1 GLN 90 HB3 -0.02 0.01 -0.05 -0.04 2.02 1.91 1vkdA1 GLN 90 HG2 -0.07 0.09 -0.06 -0.04 2.40 2.33 1vkdA1 GLN 90 HG3 -0.03 -0.04 -0.00 -0.04 2.39 2.28 1vkdA1 GLN 90 HE21 0.04 -0.02 -0.04 -0.04 6.97 6.92 1vkdA1 GLN 90 HE22 -0.01 0.03 -0.11 -0.04 7.69 7.56 1vkdA1 TRP 91 H 0.23 0.14 0.10 -0.55 7.97 7.89 1vkdA1 TRP 91 HA 0.06 0.33 0.83 -0.75 4.62 5.09 1vkdA1 TRP 91 HB2 -0.06 -0.01 -0.07 -0.04 3.23 3.05 1vkdA1 TRP 91 HB3 0.01 0.07 -0.08 -0.04 3.23 3.18 1vkdA1 TRP 91 HD1 -0.18 0.03 -0.05 -0.04 7.22 6.98 1vkdA1 TRP 91 HE1 -0.38 -0.02 -0.14 -0.04 10.20 9.62 1vkdA1 TRP 91 HE3 0.11 0.03 -0.59 -0.04 7.59 7.10 1vkdA1 TRP 91 HZ2 -0.32 -0.02 -0.20 -0.04 7.44 6.86 1vkdA1 TRP 91 HZ3 0.18 -0.01 -0.16 -0.04 7.13 7.11 1vkdA1 TRP 91 HH2 0.17 0.03 -0.16 -0.04 7.19 7.18 1vkdA1 VAL 92 H 0.27 0.57 0.37 -0.55 8.24 8.90 1vkdA1 VAL 92 HA 0.22 0.14 0.76 -0.75 4.13 4.49 1vkdA1 VAL 92 HB 0.10 -0.07 -0.26 -0.04 2.12 1.85 1vkdA1 VAL 92 HG13 0.08 -0.02 -0.28 -0.04 0.97 0.71 1vkdA1 VAL 92 HG23 0.09 0.02 -0.08 -0.04 0.95 0.95 1vkdA1 ASP 93 H 0.16 0.65 0.14 -0.55 8.40 8.81 1vkdA1 ASP 93 HA 0.28 0.46 0.82 -0.75 4.63 5.43 1vkdA1 ASP 93 HB2 -0.09 -0.02 0.20 -0.04 2.71 2.76 1vkdA1 ASP 93 HB3 -0.15 0.11 0.06 -0.04 2.70 2.68 1vkdA1 VAL 94 H 0.05 0.25 0.16 -0.55 8.24 8.16 1vkdA1 VAL 94 HA 0.05 0.11 0.30 -0.75 4.13 3.84 1vkdA1 VAL 94 HB 0.02 0.01 0.09 -0.04 2.12 2.20 1vkdA1 VAL 94 HG13 0.05 0.04 0.02 -0.04 0.97 1.04 1vkdA1 VAL 94 HG23 0.00 0.00 -0.02 -0.04 0.95 0.89 1vkdA1 ASN 95 H 0.00 0.01 -0.40 -0.55 8.53 7.60 1vkdA1 ASN 95 HA 0.00 0.21 0.76 -0.75 4.76 4.98 1vkdA1 ASN 95 HB2 -0.02 -0.05 0.02 -0.04 2.88 2.79 1vkdA1 ASN 95 HB3 -0.01 0.02 0.09 -0.04 2.79 2.85 1vkdA1 ASN 95 HD21 -0.03 0.03 -0.03 -0.04 7.03 6.96 1vkdA1 ASN 95 HD22 -0.04 -0.02 -0.01 -0.04 7.74 7.63 1vkdA1 GLY 96 H 0.04 0.70 -0.35 -0.55 8.43 8.28 1vkdA1 GLY 96 HA2 0.05 0.05 0.24 -0.51 4.01 3.83 1vkdA1 GLY 96 HA3 0.02 0.09 0.52 -0.51 4.01 4.14 1vkdA1 GLU 97 H 0.02 -0.06 -0.32 -0.55 8.60 7.70 1vkdA1 GLU 97 HA 0.03 0.16 0.63 -0.75 4.29 4.36 1vkdA1 GLU 97 HB2 -0.01 -0.08 0.01 -0.04 2.09 1.97 1vkdA1 GLU 97 HB3 0.01 0.10 0.05 -0.04 1.99 2.11 1vkdA1 GLU 97 HG2 0.00 -0.01 -0.14 -0.04 2.34 2.15 1vkdA1 GLU 97 HG3 -0.02 -0.02 -0.02 -0.04 2.34 2.24 1vkdA1 PRO 98 HA 0.14 0.20 0.55 -0.51 4.44 4.82 1vkdA1 PRO 98 HB2 0.08 -0.01 0.07 -0.04 2.28 2.38 1vkdA1 PRO 98 HB3 0.09 0.04 0.12 -0.04 2.02 2.22 1vkdA1 PRO 98 HG2 0.05 0.01 0.11 -0.04 2.03 2.15 1vkdA1 PRO 98 HG3 0.05 0.07 0.11 -0.04 2.03 2.22 1vkdA1 PRO 98 HD2 0.04 0.06 0.22 -0.04 3.68 3.96 1vkdA1 PRO 98 HD3 0.04 0.19 0.27 -0.04 3.65 4.11 1vkdA1 PHE 99 H 0.26 0.65 0.12 -0.55 8.34 8.82 1vkdA1 PHE 99 HA 0.03 0.10 0.59 -0.75 4.62 4.59 1vkdA1 PHE 99 HB2 0.06 -0.02 -0.29 -0.04 3.15 2.86 1vkdA1 PHE 99 HB3 0.11 -0.02 -0.27 -0.04 3.06 2.84 1vkdA1 PHE 99 HD2 0.02 0.07 -0.09 -0.04 7.28 7.25 1vkdA1 PHE 99 HE2 -0.03 0.04 -0.31 -0.04 7.38 7.05 1vkdA1 PHE 99 HZ -0.05 -0.06 -0.06 -0.04 7.32 7.12 1vkdA1 GLN 100 H 0.14 0.09 -0.03 -0.55 8.47 8.13 1vkdA1 GLN 100 HA 0.09 0.10 0.49 -0.75 4.36 4.28 1vkdA1 GLN 100 HB2 0.10 -0.08 0.12 -0.04 2.15 2.25 1vkdA1 GLN 100 HB3 0.05 -0.03 0.06 -0.04 2.02 2.06 1vkdA1 GLN 100 HG2 0.07 -0.06 -0.01 -0.04 2.40 2.36 1vkdA1 GLN 100 HG3 0.03 0.29 -0.10 -0.04 2.39 2.58 1vkdA1 GLN 100 HE21 0.10 0.57 0.17 -0.04 6.97 7.77 1vkdA1 GLN 100 HE22 0.11 -0.05 0.01 -0.04 7.69 7.72 1vkdA1 PRO 101 HA -0.23 0.02 0.53 -0.51 4.44 4.25 1vkdA1 PRO 101 HB2 -0.23 -0.01 -0.19 -0.04 2.28 1.81 1vkdA1 PRO 101 HB3 -0.21 0.05 0.08 -0.04 2.02 1.90 1vkdA1 PRO 101 HG2 -0.74 0.01 -0.03 -0.04 2.03 1.23 1vkdA1 PRO 101 HG3 -0.56 0.08 0.02 -0.04 2.03 1.54 1vkdA1 PRO 101 HD2 -0.01 0.09 0.16 -0.04 3.68 3.88 1vkdA1 PRO 101 HD3 -0.22 0.18 0.26 -0.04 3.65 3.83 1vkdA1 SER 102 H -0.21 0.11 0.23 -0.55 8.46 8.05 1vkdA1 SER 102 HA -0.10 0.06 0.49 -0.75 4.49 4.19 1vkdA1 SER 102 HB2 -0.17 0.03 0.20 -0.04 3.95 3.96 1vkdA1 SER 102 HB3 -0.35 -0.09 0.16 -0.04 3.93 3.60 1vkdA1 TYR 103 H -0.39 0.18 0.11 -0.55 8.29 7.64 1vkdA1 TYR 103 HA -0.36 0.23 0.42 -0.75 4.56 4.10 1vkdA1 TYR 103 HB2 -0.14 0.11 0.17 -0.04 3.06 3.15 1vkdA1 TYR 103 HB3 -0.15 0.05 -0.02 -0.04 2.98 2.81 1vkdA1 TYR 103 HD2 0.02 0.09 -0.40 -0.04 7.15 6.82 1vkdA1 TYR 103 HE2 0.02 0.02 -0.23 -0.04 6.85 6.61 1vkdA1 ALA 104 H 0.05 0.49 0.08 -0.55 8.40 8.47 1vkdA1 ALA 104 HA 0.13 0.42 0.72 -0.75 4.34 4.86 1vkdA1 ALA 104 HB3 -0.25 -0.02 -0.13 -0.04 1.41 0.98 1vkdA1 TYR 105 H -0.13 0.56 0.27 -0.55 8.29 8.45 1vkdA1 TYR 105 HA -0.03 0.10 0.39 -0.75 4.56 4.27 1vkdA1 TYR 105 HB2 -0.12 -0.10 0.14 -0.04 3.06 2.94 1vkdA1 TYR 105 HB3 -0.07 0.08 -0.11 -0.04 2.98 2.84 1vkdA1 TYR 105 HD2 -0.05 -0.03 -0.21 -0.04 7.15 6.82 1vkdA1 TYR 105 HE2 -0.17 0.00 -0.12 -0.04 6.85 6.52 1vkdA1 ASP 106 H 0.12 0.08 0.12 -0.55 8.40 8.17 1vkdA1 ASP 106 HA 0.12 0.06 0.33 -0.75 4.63 4.39 1vkdA1 ASP 106 HB2 0.11 -0.09 -0.28 -0.04 2.71 2.40 1vkdA1 ASP 106 HB3 -0.02 0.00 0.14 -0.04 2.70 2.78 1vkdA1 PRO 107 HA 0.17 0.44 0.63 -0.51 4.44 5.18 1vkdA1 PRO 107 HB2 0.07 0.03 -0.15 -0.04 2.28 2.18 1vkdA1 PRO 107 HB3 0.10 -0.02 -0.15 -0.04 2.02 1.91 1vkdA1 PRO 107 HG2 -0.06 0.01 -0.14 -0.04 2.03 1.80 1vkdA1 PRO 107 HG3 -0.02 -0.04 -0.43 -0.04 2.03 1.50 1vkdA1 PRO 107 HD2 -0.00 -0.04 0.09 -0.04 3.68 3.69 1vkdA1 PRO 107 HD3 0.04 -0.03 -0.26 -0.04 3.65 3.36 1vkdA1 ARG 108 H 0.16 0.63 0.43 -0.55 8.46 9.13 1vkdA1 ARG 108 HA 0.11 0.10 0.65 -0.75 4.34 4.45 1vkdA1 ARG 108 HB2 0.11 0.06 0.13 -0.04 1.90 2.15 1vkdA1 ARG 108 HB3 0.14 -0.07 0.01 -0.04 1.80 1.85 1vkdA1 ARG 108 HG2 0.10 0.09 0.01 -0.04 1.67 1.82 1vkdA1 ARG 108 HG3 0.11 0.08 0.21 -0.04 1.67 2.02 1vkdA1 ARG 108 HD2 0.12 0.25 -0.34 -0.04 3.22 3.21 1vkdA1 ARG 108 HD3 0.11 0.02 -0.27 -0.04 3.22 3.03 1vkdA1 VAL 109 H 0.18 0.23 0.18 -0.55 8.24 8.28 1vkdA1 VAL 109 HA 0.24 0.42 1.14 -0.75 4.13 5.18 1vkdA1 VAL 109 HB 0.20 -0.04 -0.13 -0.04 2.12 2.11 1vkdA1 VAL 109 HG13 0.40 -0.01 -0.27 -0.04 0.97 1.06 1vkdA1 VAL 109 HG23 0.23 -0.02 -0.23 -0.04 0.95 0.88 1vkdA1 VAL 110 H 0.22 0.71 0.31 -0.55 8.24 8.93 1vkdA1 VAL 110 HA -0.11 0.08 0.86 -0.75 4.13 4.21 1vkdA1 VAL 110 HB -0.09 0.02 -0.17 -0.04 2.12 1.84 1vkdA1 VAL 110 HG13 0.08 0.01 -0.10 -0.04 0.97 0.92 1vkdA1 VAL 110 HG23 -0.70 0.05 -0.12 -0.04 0.95 0.14 1vkdA1 LYS 111 H -0.03 0.13 0.19 -0.55 8.42 8.15 1vkdA1 LYS 111 HA -0.17 0.20 0.85 -0.75 4.32 4.46 1vkdA1 LYS 111 HB2 -0.23 -0.05 0.06 -0.04 1.87 1.61 1vkdA1 LYS 111 HB3 -0.06 -0.04 0.15 -0.04 1.79 1.80 1vkdA1 LYS 111 HG2 -0.21 0.09 -0.35 -0.04 1.46 0.96 1vkdA1 LYS 111 HG3 -0.88 -0.02 -0.33 -0.04 1.46 0.19 1vkdA1 LYS 111 HD2 -0.18 -0.05 -0.03 -0.04 1.69 1.39 1vkdA1 LYS 111 HD3 -0.06 -0.05 -0.03 -0.04 1.68 1.50 1vkdA1 LYS 111 HE2 -0.14 0.24 0.01 -0.04 2.99 3.06 1vkdA1 LYS 111 HE3 -0.35 0.00 -0.15 -0.04 2.99 2.45 1vkdA1 ILE 112 H 0.08 0.83 0.30 -0.55 8.25 8.91 1vkdA1 ILE 112 HA 0.09 0.31 0.84 -0.75 4.18 4.66 1vkdA1 ILE 112 HB 0.37 -0.02 0.10 -0.04 1.89 2.29 1vkdA1 ILE 112 HG12 0.10 0.05 -0.28 -0.04 1.49 1.32 1vkdA1 ILE 112 HG13 0.15 -0.02 -0.48 -0.04 1.21 0.82 1vkdA1 ILE 112 HG23 0.19 -0.04 -0.15 -0.04 0.93 0.89 1vkdA1 ILE 112 HD13 -0.01 -0.01 -0.10 -0.04 0.88 0.72 1vkdA1 GLU 113 H 0.06 0.21 0.11 -0.55 8.60 8.44 1vkdA1 GLU 113 HA 0.04 0.02 0.37 -0.75 4.29 3.97 1vkdA1 GLU 113 HB2 0.10 0.14 0.16 -0.04 2.09 2.44 1vkdA1 GLU 113 HB3 0.05 -0.02 0.22 -0.04 1.99 2.20 1vkdA1 GLU 113 HG2 0.04 -0.00 0.07 -0.04 2.34 2.40 1vkdA1 GLU 113 HG3 0.06 -0.02 0.01 -0.04 2.34 2.35 1vkdA1 ASP 114 H 0.04 0.14 0.28 -0.55 8.40 8.31 1vkdA1 ASP 114 HA -0.02 0.15 0.53 -0.75 4.63 4.53 1vkdA1 ASP 114 HB2 0.01 -0.00 0.18 -0.04 2.71 2.85 1vkdA1 ASP 114 HB3 0.02 -0.05 0.06 -0.04 2.70 2.69 1vkdA1 THR 115 H -0.05 0.54 -0.18 -0.55 8.28 8.04 1vkdA1 THR 115 HA -0.14 0.15 0.88 -0.75 4.39 4.53 1vkdA1 THR 115 HB -0.02 0.07 0.10 -0.04 4.32 4.42 1vkdA1 THR 115 HG23 -0.58 0.01 -0.25 -0.04 1.22 0.36 1vkdA1 TYR 116 H -0.05 0.62 0.36 -0.55 8.29 8.67 1vkdA1 TYR 116 HA 0.02 0.10 0.88 -0.75 4.56 4.81 1vkdA1 TYR 116 HB2 -0.44 0.10 0.17 -0.04 3.06 2.85 1vkdA1 TYR 116 HB3 0.02 -0.03 -0.11 -0.04 2.98 2.82 1vkdA1 TYR 116 HD2 0.03 0.06 -0.10 -0.04 7.15 7.10 1vkdA1 TYR 116 HE2 0.32 0.03 -0.05 -0.04 6.85 7.10 1vkdA1 TYR 117 H 0.24 0.68 0.37 -0.55 8.29 9.02 1vkdA1 TYR 117 HA 0.12 0.30 1.11 -0.75 4.56 5.33 1vkdA1 TYR 117 HB2 0.07 0.03 0.12 -0.04 3.06 3.24 1vkdA1 TYR 117 HB3 0.07 -0.02 -0.02 -0.04 2.98 2.97 1vkdA1 TYR 117 HD2 0.03 0.08 -0.01 -0.04 7.15 7.21 1vkdA1 TYR 117 HE2 -0.00 -0.01 -0.06 -0.04 6.85 6.73 1vkdA1 ILE 118 H 0.29 0.68 0.26 -0.55 8.25 8.93 1vkdA1 ILE 118 HA 0.27 0.45 1.10 -0.75 4.18 5.25 1vkdA1 ILE 118 HB 0.57 -0.13 0.05 -0.04 1.89 2.34 1vkdA1 ILE 118 HG12 0.35 0.00 -0.24 -0.04 1.49 1.56 1vkdA1 ILE 118 HG13 0.28 0.03 -0.64 -0.04 1.21 0.84 1vkdA1 ILE 118 HG23 0.43 -0.00 -0.18 -0.04 0.93 1.13 1vkdA1 ILE 118 HD13 0.47 -0.04 -0.21 -0.04 0.88 1.06 1vkdA1 THR 119 H 0.17 0.47 0.33 -0.55 8.28 8.71 1vkdA1 THR 119 HA -0.14 0.33 1.09 -0.75 4.39 4.92 1vkdA1 THR 119 HB -0.11 -0.01 0.07 -0.04 4.32 4.23 1vkdA1 THR 119 HG23 -0.03 -0.03 -0.19 -0.04 1.22 0.93 1vkdA1 PHE 120 H -0.49 0.51 0.33 -0.55 8.34 8.13 1vkdA1 PHE 120 HA -0.07 0.34 0.49 -0.75 4.62 4.63 1vkdA1 PHE 120 HB2 -0.12 0.05 -0.04 -0.04 3.15 2.99 1vkdA1 PHE 120 HB3 -0.04 0.02 -0.32 -0.04 3.06 2.68 1vkdA1 PHE 120 HD2 -0.18 0.07 -0.57 -0.04 7.28 6.55 1vkdA1 PHE 120 HE2 -0.63 0.00 -0.27 -0.04 7.38 6.44 1vkdA1 PHE 120 HZ -0.90 0.05 -0.19 -0.04 7.32 6.24 1vkdA1 CYS 121 H -0.12 0.81 0.30 -0.55 8.50 8.94 1vkdA1 CYS 121 HA -0.22 0.35 1.11 -0.75 4.58 5.07 1vkdA1 CYS 121 HB2 -0.31 -0.04 0.08 -0.04 2.97 2.66 1vkdA1 CYS 121 HB3 -1.32 -0.13 0.06 -0.04 2.97 1.54 1vkdA1 THR 122 H -0.16 0.68 0.41 -0.55 8.28 8.65 1vkdA1 THR 122 HA -0.17 0.19 0.74 -0.75 4.39 4.39 1vkdA1 THR 122 HB 0.12 -0.02 -0.19 -0.04 4.32 4.19 1vkdA1 THR 122 HG23 -0.23 0.02 -0.23 -0.04 1.22 0.74 1vkdA1 ASP 123 H -0.73 0.11 0.20 -0.55 8.40 7.44 1vkdA1 ASP 123 HA -0.18 0.24 0.63 -0.75 4.63 4.57 1vkdA1 ASP 123 HB2 -0.76 0.04 0.02 -0.04 2.71 1.97 1vkdA1 ASP 123 HB3 -0.52 -0.04 0.16 -0.04 2.70 2.25 1vkdA1 ASP 124 H -0.10 0.90 0.11 -0.55 8.40 8.76 1vkdA1 ASP 124 HA -0.07 0.03 0.22 -0.75 4.63 4.06 1vkdA1 ASP 124 HB2 -0.08 0.05 0.02 -0.04 2.71 2.66 1vkdA1 ASP 124 HB3 -0.07 0.07 0.15 -0.04 2.70 2.81 1vkdA1 HIS 125 H -0.23 0.09 0.02 -0.55 8.41 7.74 1vkdA1 HIS 125 HA 0.01 -0.03 0.32 -0.75 4.63 4.18 1vkdA1 HIS 125 HB2 -0.07 0.25 0.19 -0.04 3.26 3.60 1vkdA1 HIS 125 HB3 -0.01 -0.02 0.24 -0.04 3.20 3.37 1vkdA1 HIS 125 HD2 0.01 -0.01 0.03 -0.04 6.97 6.96 1vkdA1 HIS 125 HE1 -0.01 0.01 -0.03 -0.04 7.75 7.67 1vkdA1 GLY 126 H 0.01 -0.06 -0.08 -0.55 8.43 7.75 1vkdA1 GLY 126 HA2 0.25 0.03 0.32 -0.51 4.01 4.11 1vkdA1 GLY 126 HA3 0.03 0.26 0.78 -0.51 4.01 4.57 1vkdA1 PRO 127 HA 0.10 0.18 0.56 -0.51 4.44 4.76 1vkdA1 PRO 127 HB2 0.12 0.14 0.01 -0.04 2.28 2.50 1vkdA1 PRO 127 HB3 0.22 -0.02 0.07 -0.04 2.02 2.25 1vkdA1 PRO 127 HG2 0.30 0.02 0.13 -0.04 2.03 2.43 1vkdA1 PRO 127 HG3 0.19 0.11 0.07 -0.04 2.03 2.36 1vkdA1 PRO 127 HD2 0.61 0.08 0.28 -0.04 3.68 4.61 1vkdA1 PRO 127 HD3 0.25 0.11 0.19 -0.04 3.65 4.16 1vkdA1 THR 128 H -0.07 0.57 0.48 -0.55 8.28 8.72 1vkdA1 THR 128 HA -0.07 0.08 0.49 -0.75 4.39 4.13 1vkdA1 THR 128 HB -0.12 0.04 -0.36 -0.04 4.32 3.84 1vkdA1 THR 128 HG23 -0.14 0.00 -0.29 -0.04 1.22 0.76 1vkdA1 ILE 129 H -0.06 0.15 0.05 -0.55 8.25 7.85 1vkdA1 ILE 129 HA -0.25 0.31 0.92 -0.75 4.18 4.40 1vkdA1 ILE 129 HB 0.03 -0.09 0.12 -0.04 1.89 1.91 1vkdA1 ILE 129 HG12 -0.10 -0.06 -0.16 -0.04 1.49 1.13 1vkdA1 ILE 129 HG13 -0.09 -0.05 -0.43 -0.04 1.21 0.60 1vkdA1 ILE 129 HG23 -0.20 0.02 -0.12 -0.04 0.93 0.58 1vkdA1 ILE 129 HD13 -0.12 0.05 -0.13 -0.04 0.88 0.64 1vkdA1 GLY 130 H -0.67 0.55 0.32 -0.55 8.43 8.08 1vkdA1 GLY 130 HA2 -0.52 0.07 0.78 -0.51 4.01 3.83 1vkdA1 GLY 130 HA3 -1.31 0.01 0.25 -0.51 4.01 2.45 1vkdA1 VAL 131 H -0.42 0.30 0.08 -0.55 8.24 7.65 1vkdA1 VAL 131 HA -0.19 0.27 0.98 -0.75 4.13 4.43 1vkdA1 VAL 131 HB -0.05 0.07 -0.01 -0.04 2.12 2.08 1vkdA1 VAL 131 HG13 0.10 -0.00 -0.16 -0.04 0.97 0.87 1vkdA1 VAL 131 HG23 -0.16 -0.01 -0.26 -0.04 0.95 0.48 1vkdA1 GLY 132 H 0.15 0.72 0.29 -0.55 8.43 9.04 1vkdA1 GLY 132 HA2 0.19 0.16 0.90 -0.51 4.01 4.76 1vkdA1 GLY 132 HA3 0.27 -0.01 0.22 -0.51 4.01 3.98 1vkdA1 THR 134 HA -0.33 -0.05 0.42 -0.75 4.39 3.68 1vkdA1 THR 134 HB -0.78 0.02 0.16 -0.04 4.32 3.68 1vkdA1 THR 134 HG23 -1.10 0.04 -0.09 -0.04 1.22 0.03 1vkdA1 LYS 135 H -0.25 0.06 0.25 -0.55 8.42 7.92 1vkdA1 LYS 135 HA -0.02 0.27 1.05 -0.75 4.32 4.87 1vkdA1 LYS 135 HB2 -0.08 -0.09 0.15 -0.04 1.87 1.81 1vkdA1 LYS 135 HB3 -0.00 0.03 0.14 -0.04 1.79 1.91 1vkdA1 LYS 135 HG2 -0.06 0.17 0.06 -0.04 1.46 1.59 1vkdA1 LYS 135 HG3 -0.09 -0.02 -0.02 -0.04 1.46 1.28 1vkdA1 LYS 135 HD2 -0.03 -0.05 0.02 -0.04 1.69 1.59 1vkdA1 LYS 135 HD3 -0.01 0.02 0.04 -0.04 1.68 1.69 1vkdA1 LYS 135 HE2 -0.03 0.01 -0.03 -0.04 2.99 2.90 1vkdA1 LYS 135 HE3 -0.01 -0.04 -0.01 -0.04 2.99 2.89 1vkdA1 ASP 136 H -0.36 -0.09 0.17 -0.55 8.40 7.58 1vkdA1 ASP 136 HA 0.09 0.31 0.89 -0.75 4.63 5.16 1vkdA1 ASP 136 HB2 -0.00 0.06 0.08 -0.04 2.71 2.81 1vkdA1 ASP 136 HB3 -0.01 0.07 -0.10 -0.04 2.70 2.62 1vkdA1 PHE 137 H -0.83 0.05 -0.01 -0.55 8.34 7.00 1vkdA1 PHE 137 HA -0.99 0.07 0.18 -0.75 4.62 3.14 1vkdA1 PHE 137 HB2 -0.50 0.20 -0.13 -0.04 3.15 2.69 1vkdA1 PHE 137 HB3 -0.72 -0.00 0.14 -0.04 3.06 2.44 1vkdA1 PHE 137 HD2 -0.55 -0.00 -0.27 -0.04 7.28 6.41 1vkdA1 PHE 137 HE2 -0.89 0.03 -0.19 -0.04 7.38 6.28 1vkdA1 PHE 137 HZ -0.67 0.03 -0.18 -0.04 7.32 6.45 1vkdA1 LYS 138 H -0.45 -0.19 -0.33 -0.55 8.42 6.89 1vkdA1 LYS 138 HA -0.17 0.22 0.80 -0.75 4.32 4.43 1vkdA1 LYS 138 HB2 -0.15 -0.10 0.00 -0.04 1.87 1.59 1vkdA1 LYS 138 HB3 -0.10 -0.00 -0.04 -0.04 1.79 1.61 1vkdA1 LYS 138 HG2 -0.06 -0.01 0.00 -0.04 1.46 1.35 1vkdA1 LYS 138 HG3 -0.10 0.15 -0.27 -0.04 1.46 1.19 1vkdA1 LYS 138 HD2 -0.02 0.01 -0.05 -0.04 1.69 1.59 1vkdA1 LYS 138 HD3 -0.03 -0.04 -0.03 -0.04 1.68 1.54 1vkdA1 LYS 138 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.90 1vkdA1 LYS 138 HE3 0.03 0.07 -0.04 -0.04 2.99 3.00 1vkdA1 THR 139 H -0.36 -0.05 0.12 -0.55 8.28 7.43 1vkdA1 THR 139 HA -0.11 0.24 0.89 -0.75 4.39 4.65 1vkdA1 THR 139 HB -0.18 -0.10 0.13 -0.04 4.32 4.14 1vkdA1 THR 139 HG23 -0.05 0.03 -0.14 -0.04 1.22 1.01 1vkdA1 PHE 140 H 0.01 0.32 0.12 -0.55 8.34 8.23 1vkdA1 PHE 140 HA -0.22 0.15 0.91 -0.75 4.62 4.70 1vkdA1 PHE 140 HB2 -0.88 0.16 0.08 -0.04 3.15 2.48 1vkdA1 PHE 140 HB3 -1.61 0.04 -0.10 -0.04 3.06 1.36 1vkdA1 PHE 140 HD2 -0.47 0.08 -0.18 -0.04 7.28 6.67 1vkdA1 PHE 140 HE2 -0.20 0.09 -0.25 -0.04 7.38 6.99 1vkdA1 PHE 140 HZ -0.44 0.09 -0.11 -0.04 7.32 6.81 1vkdA1 VAL 141 H 0.12 0.24 0.18 -0.55 8.24 8.23 1vkdA1 VAL 141 HA 0.26 0.28 0.86 -0.75 4.13 4.78 1vkdA1 VAL 141 HB 0.09 0.00 0.10 -0.04 2.12 2.27 1vkdA1 VAL 141 HG13 0.13 0.00 -0.35 -0.04 0.97 0.71 1vkdA1 VAL 141 HG23 0.03 -0.01 -0.16 -0.04 0.95 0.76 1vkdA1 ARG 142 H 0.39 0.80 0.34 -0.55 8.46 9.44 1vkdA1 ARG 142 HA 0.15 0.13 0.99 -0.75 4.34 4.85 1vkdA1 ARG 142 HB2 0.03 -0.10 -0.05 -0.04 1.90 1.75 1vkdA1 ARG 142 HB3 0.20 -0.06 0.00 -0.04 1.80 1.91 1vkdA1 ARG 142 HG2 -0.25 0.29 -0.12 -0.04 1.67 1.54 1vkdA1 ARG 142 HG3 -0.35 -0.01 -0.03 -0.04 1.67 1.24 1vkdA1 ARG 142 HD2 -0.78 -0.07 -0.05 -0.04 3.22 2.28 1vkdA1 ARG 142 HD3 -1.50 0.11 -0.04 -0.04 3.22 1.75 1vkdA1 LEU 143 H 0.09 0.60 0.33 -0.55 8.37 8.84 1vkdA1 LEU 143 HA 0.15 -0.00 0.77 -0.75 4.35 4.52 1vkdA1 LEU 143 HB2 0.07 0.06 0.01 -0.04 1.64 1.74 1vkdA1 LEU 143 HB3 0.07 0.06 0.13 -0.04 1.64 1.85 1vkdA1 LEU 143 HG 0.14 -0.03 -0.12 -0.04 1.64 1.59 1vkdA1 LEU 143 HD13 0.11 0.01 -0.07 -0.04 0.93 0.93 1vkdA1 LEU 143 HD23 0.09 -0.02 -0.09 -0.04 0.89 0.83 1vkdA1 PRO 144 HA 0.20 -0.02 0.55 -0.51 4.44 4.66 1vkdA1 PRO 144 HB2 -0.02 0.17 -0.00 -0.04 2.28 2.39 1vkdA1 PRO 144 HB3 0.01 -0.03 0.10 -0.04 2.02 2.06 1vkdA1 PRO 144 HG2 -0.04 0.02 0.08 -0.04 2.03 2.05 1vkdA1 PRO 144 HG3 -0.02 -0.03 0.09 -0.04 2.03 2.03 1vkdA1 PRO 144 HD2 0.03 0.14 0.22 -0.04 3.68 4.03 1vkdA1 PRO 144 HD3 0.06 0.04 0.22 -0.04 3.65 3.93 1vkdA1 ASN 145 H 0.01 0.01 0.14 -0.55 8.53 8.14 1vkdA1 ASN 145 HA -0.19 0.00 0.50 -0.75 4.76 4.32 1vkdA1 ASN 145 HB2 -0.09 0.01 -0.01 -0.04 2.88 2.75 1vkdA1 ASN 145 HB3 -0.16 0.12 0.02 -0.04 2.79 2.73 1vkdA1 ASN 145 HD21 -0.10 0.00 -0.07 -0.04 7.03 6.82 1vkdA1 ASN 145 HD22 -0.08 0.05 -0.05 -0.04 7.74 7.62 1vkdA1 ALA 146 H -0.26 0.42 0.22 -0.55 8.40 8.23 1vkdA1 ALA 146 HA -0.17 0.18 0.39 -0.75 4.34 3.98 1vkdA1 ALA 146 HB3 -1.08 -0.02 -0.02 -0.04 1.41 0.24 1vkdA1 TYR 147 H -0.13 0.16 -0.11 -0.55 8.29 7.66 1vkdA1 TYR 147 HA -0.08 0.14 0.85 -0.75 4.56 4.71 1vkdA1 TYR 147 HB2 -0.17 -0.13 -0.07 -0.04 3.06 2.64 1vkdA1 TYR 147 HB3 -0.14 0.15 0.01 -0.04 2.98 2.95 1vkdA1 TYR 147 HD2 -0.21 -0.05 -0.08 -0.04 7.15 6.77 1vkdA1 TYR 147 HE2 -0.25 0.01 -0.16 -0.04 6.85 6.41 1vkdA1 VAL 148 H 0.04 0.06 0.09 -0.55 8.24 7.88 1vkdA1 VAL 148 HA -0.07 0.10 0.65 -0.75 4.13 4.05 1vkdA1 VAL 148 HB -0.11 0.08 0.12 -0.04 2.12 2.17 1vkdA1 VAL 148 HG13 -0.03 -0.02 0.06 -0.04 0.97 0.93 1vkdA1 VAL 148 HG23 -0.04 0.02 -0.01 -0.04 0.95 0.88 1vkdA1 PRO 149 HA -0.23 0.14 0.56 -0.51 4.44 4.40 1vkdA1 PRO 149 HB2 -1.92 -0.04 -0.08 -0.04 2.28 0.20 1vkdA1 PRO 149 HB3 -0.47 0.02 -0.31 -0.04 2.02 1.22 1vkdA1 PRO 149 HG2 -0.50 -0.08 0.03 -0.04 2.03 1.43 1vkdA1 PRO 149 HG3 -0.32 0.29 -0.13 -0.04 2.03 1.83 1vkdA1 PRO 149 HD2 -0.16 -0.02 0.22 -0.04 3.68 3.67 1vkdA1 PRO 149 HD3 -0.16 0.15 0.06 -0.04 3.65 3.66 1vkdA1 PHE 150 H 0.14 0.12 0.05 -0.55 8.34 8.09 1vkdA1 PHE 150 HA -0.01 0.35 0.46 -0.75 4.62 4.66 1vkdA1 PHE 150 HB2 0.01 0.09 -0.15 -0.04 3.15 3.06 1vkdA1 PHE 150 HB3 -0.00 0.25 -0.16 -0.04 3.06 3.11 1vkdA1 PHE 150 HD2 0.01 0.07 -0.03 -0.04 7.28 7.28 1vkdA1 PHE 150 HE2 0.02 -0.03 0.02 -0.04 7.38 7.35 1vkdA1 PHE 150 HZ 0.03 -0.01 0.02 -0.04 7.32 7.31 1vkdA1 ASN 151 H 0.01 0.60 0.11 -0.55 8.53 8.71 1vkdA1 ASN 151 HA -0.05 0.23 0.77 -0.75 4.76 4.96 1vkdA1 ASN 151 HB2 -0.19 0.09 -0.34 -0.04 2.88 2.40 1vkdA1 ASN 151 HB3 -0.16 -0.12 -0.12 -0.04 2.79 2.34 1vkdA1 ASN 151 HD21 -0.84 -0.04 -0.14 -0.04 7.03 5.97 1vkdA1 ASN 151 HD22 -0.77 0.06 -0.15 -0.04 7.74 6.83 1vkdA1 ARG 152 H -0.03 0.47 0.14 -0.55 8.46 8.48 1vkdA1 ARG 152 HA -0.03 0.08 0.28 -0.75 4.34 3.91 1vkdA1 ARG 152 HB2 0.08 -0.11 0.12 -0.04 1.90 1.94 1vkdA1 ARG 152 HB3 0.06 0.09 -0.13 -0.04 1.80 1.77 1vkdA1 ARG 152 HG2 0.08 0.11 -0.13 -0.04 1.67 1.68 1vkdA1 ARG 152 HG3 0.16 0.02 -0.15 -0.04 1.67 1.66 1vkdA1 ARG 152 HD2 0.08 -0.02 -0.21 -0.04 3.22 3.02 1vkdA1 ARG 152 HD3 0.10 0.02 -0.10 -0.04 3.22 3.19 1vkdA1 ASN 153 H 0.10 0.12 0.06 -0.55 8.53 8.26 1vkdA1 ASN 153 HA 0.15 0.13 0.25 -0.75 4.76 4.53 1vkdA1 ASN 153 HB2 0.09 0.03 0.05 -0.04 2.88 3.01 1vkdA1 ASN 153 HB3 0.14 0.23 0.14 -0.04 2.79 3.26 1vkdA1 ASN 153 HD21 0.59 -0.06 -0.07 -0.04 7.03 7.45 1vkdA1 ASN 153 HD22 0.42 0.10 0.02 -0.04 7.74 8.25 1vkdA1 GLY 154 H -0.01 -0.08 -0.32 -0.55 8.43 7.47 1vkdA1 GLY 154 HA2 -0.04 0.45 0.69 -0.51 4.01 4.61 1vkdA1 GLY 154 HA3 -0.06 -0.13 0.21 -0.51 4.01 3.51 1vkdA1 VAL 155 H -0.01 0.66 0.23 -0.55 8.24 8.57 1vkdA1 VAL 155 HA 0.03 -0.04 0.43 -0.75 4.13 3.80 1vkdA1 VAL 155 HB 0.04 0.11 -0.26 -0.04 2.12 1.96 1vkdA1 VAL 155 HG13 -0.04 0.02 -0.14 -0.04 0.97 0.76 1vkdA1 VAL 155 HG23 0.10 0.02 -0.09 -0.04 0.95 0.93 1vkdA1 LEU 156 H 0.05 0.03 0.01 -0.55 8.37 7.91 1vkdA1 LEU 156 HA 0.11 0.32 0.86 -0.75 4.35 4.88 1vkdA1 LEU 156 HB2 0.06 -0.07 -0.01 -0.04 1.64 1.58 1vkdA1 LEU 156 HB3 0.09 0.13 0.04 -0.04 1.64 1.85 1vkdA1 LEU 156 HG 0.01 -0.03 -0.20 -0.04 1.64 1.37 1vkdA1 LEU 156 HD13 -0.03 -0.02 -0.13 -0.04 0.93 0.72 1vkdA1 LEU 156 HD23 0.22 0.00 -0.10 -0.04 0.89 0.97 1vkdA1 PHE 157 H 0.35 0.56 0.33 -0.55 8.34 9.04 1vkdA1 PHE 157 HA -0.14 0.14 0.75 -0.75 4.62 4.62 1vkdA1 PHE 157 HB2 -0.18 -0.04 0.24 -0.04 3.15 3.13 1vkdA1 PHE 157 HB3 -0.44 -0.04 0.12 -0.04 3.06 2.65 1vkdA1 PHE 157 HD2 -1.35 0.10 -0.01 -0.04 7.28 5.99 1vkdA1 PHE 157 HE2 -0.92 -0.01 -0.11 -0.04 7.38 6.30 1vkdA1 PHE 157 HZ -0.28 -0.01 -0.08 -0.04 7.32 6.92 1vkdA1 PRO 158 HA -0.03 0.12 0.35 -0.51 4.44 4.38 1vkdA1 PRO 158 HB2 0.14 -0.03 0.24 -0.04 2.28 2.59 1vkdA1 PRO 158 HB3 -0.29 0.00 0.20 -0.04 2.02 1.89 1vkdA1 PRO 158 HG2 0.60 -0.07 0.09 -0.04 2.03 2.61 1vkdA1 PRO 158 HG3 0.62 0.11 0.21 -0.04 2.03 2.92 1vkdA1 PRO 158 HD2 -0.00 0.02 0.26 -0.04 3.68 3.91 1vkdA1 PRO 158 HD3 0.18 0.25 0.28 -0.04 3.65 4.32 1vkdA1 ARG 159 H 0.19 0.26 -0.44 -0.55 8.46 7.92 1vkdA1 ARG 159 HA 0.10 -0.01 0.47 -0.75 4.34 4.14 1vkdA1 ARG 159 HB2 0.10 -0.10 0.17 -0.04 1.90 2.03 1vkdA1 ARG 159 HB3 0.17 0.10 -0.04 -0.04 1.80 1.98 1vkdA1 ARG 159 HG2 0.51 -0.05 -0.11 -0.04 1.67 1.97 1vkdA1 ARG 159 HG3 0.27 0.14 -0.30 -0.04 1.67 1.73 1vkdA1 ARG 159 HD2 0.09 0.05 0.02 -0.04 3.22 3.34 1vkdA1 ARG 159 HD3 0.09 -0.05 0.00 -0.04 3.22 3.22 1vkdA1 LYS 160 H -0.02 0.02 0.08 -0.55 8.42 7.94 1vkdA1 LYS 160 HA -0.13 0.28 0.59 -0.75 4.32 4.30 1vkdA1 LYS 160 HB2 -0.12 -0.10 -0.03 -0.04 1.87 1.57 1vkdA1 LYS 160 HB3 -0.21 -0.07 -0.28 -0.04 1.79 1.18 1vkdA1 LYS 160 HG2 -0.71 0.06 -0.25 -0.04 1.46 0.52 1vkdA1 LYS 160 HG3 -0.27 -0.06 -0.05 -0.04 1.46 1.05 1vkdA1 LYS 160 HD2 -0.26 -0.10 -0.15 -0.04 1.69 1.13 1vkdA1 LYS 160 HD3 -0.59 0.16 -0.40 -0.04 1.68 0.82 1vkdA1 LYS 160 HE2 -0.97 0.04 -0.08 -0.04 2.99 1.95 1vkdA1 LYS 160 HE3 -0.24 -0.07 -0.05 -0.04 2.99 2.59 1vkdA1 ILE 161 H -0.11 0.75 0.26 -0.55 8.25 8.61 1vkdA1 ILE 161 HA 0.01 0.09 0.79 -0.75 4.18 4.32 1vkdA1 ILE 161 HB -0.16 0.02 0.14 -0.04 1.89 1.84 1vkdA1 ILE 161 HG12 0.16 0.02 -0.06 -0.04 1.49 1.57 1vkdA1 ILE 161 HG13 -0.13 0.07 -0.24 -0.04 1.21 0.88 1vkdA1 ILE 161 HG23 -0.01 -0.01 -0.02 -0.04 0.93 0.85 1vkdA1 ILE 161 HD13 -0.69 0.01 -0.01 -0.04 0.88 0.15 1vkdA1 ASN 162 H -0.02 0.16 0.08 -0.55 8.53 8.21 1vkdA1 ASN 162 HA -0.03 -0.00 0.33 -0.75 4.76 4.30 1vkdA1 ASN 162 HB2 -0.05 0.18 0.10 -0.04 2.88 3.07 1vkdA1 ASN 162 HB3 -0.03 -0.03 0.20 -0.04 2.79 2.88 1vkdA1 ASN 162 HD21 -0.00 0.02 0.04 -0.04 7.03 7.05 1vkdA1 ASN 162 HD22 -0.01 -0.04 0.08 -0.04 7.74 7.72 1vkdA1 GLY 163 H -0.08 0.04 -0.35 -0.55 8.43 7.51 1vkdA1 GLY 163 HA2 -0.12 -0.03 0.22 -0.51 4.01 3.57 1vkdA1 GLY 163 HA3 -0.09 0.07 0.32 -0.51 4.01 3.80 1vkdA1 LYS 164 H -0.13 0.41 -0.46 -0.55 8.42 7.68 1vkdA1 LYS 164 HA -0.21 0.23 0.98 -0.75 4.32 4.57 1vkdA1 LYS 164 HB2 -0.09 0.09 0.04 -0.04 1.87 1.87 1vkdA1 LYS 164 HB3 -0.08 0.01 0.01 -0.04 1.79 1.70 1vkdA1 LYS 164 HG2 -0.09 0.02 -0.31 -0.04 1.46 1.04 1vkdA1 LYS 164 HG3 -0.07 -0.02 -0.08 -0.04 1.46 1.25 1vkdA1 LYS 164 HD2 -0.09 -0.05 -0.28 -0.04 1.69 1.23 1vkdA1 LYS 164 HD3 -0.11 0.04 -0.39 -0.04 1.68 1.18 1vkdA1 LYS 164 HE2 -0.07 -0.02 -0.10 -0.04 2.99 2.76 1vkdA1 LYS 164 HE3 -0.09 -0.04 -0.10 -0.04 2.99 2.72 1vkdA1 TYR 165 H -0.24 0.48 0.29 -0.55 8.29 8.27 1vkdA1 TYR 165 HA -0.02 0.07 0.69 -0.75 4.56 4.55 1vkdA1 TYR 165 HB2 -0.21 -0.04 0.07 -0.04 3.06 2.84 1vkdA1 TYR 165 HB3 0.06 0.05 0.00 -0.04 2.98 3.06 1vkdA1 TYR 165 HD2 -0.19 0.05 -0.16 -0.04 7.15 6.81 1vkdA1 TYR 165 HE2 -0.09 0.06 -0.10 -0.04 6.85 6.67 1vkdA1 VAL 166 H 0.20 0.26 0.16 -0.55 8.24 8.31 1vkdA1 VAL 166 HA 0.25 0.44 0.98 -0.75 4.13 5.04 1vkdA1 VAL 166 HB -0.40 -0.04 0.12 -0.04 2.12 1.76 1vkdA1 VAL 166 HG13 -0.23 0.03 0.00 -0.04 0.97 0.73 1vkdA1 VAL 166 HG23 -0.19 0.01 -0.19 -0.04 0.95 0.54 1vkdA1 LEU 168 HA 0.09 0.04 0.53 -0.75 4.35 4.25 1vkdA1 LEU 168 HB2 -0.01 0.03 0.21 -0.04 1.64 1.83 1vkdA1 LEU 168 HB3 0.00 -0.03 0.11 -0.04 1.64 1.68 1vkdA1 LEU 168 HG 0.17 -0.03 -0.03 -0.04 1.64 1.71 1vkdA1 LEU 168 HD13 -0.23 -0.01 -0.04 -0.04 0.93 0.60 1vkdA1 LEU 168 HD23 0.11 -0.02 -0.01 -0.04 0.89 0.93 1vkdA1 ASN 169 H 0.03 0.54 0.33 -0.55 8.53 8.89 1vkdA1 ASN 169 HA -0.07 0.27 0.47 -0.75 4.76 4.68 1vkdA1 ASN 169 HB2 -0.40 -0.14 0.03 -0.04 2.88 2.33 1vkdA1 ASN 169 HB3 -0.19 0.10 -0.21 -0.04 2.79 2.45 1vkdA1 ASN 169 HD21 0.09 -0.06 -0.45 -0.04 7.03 6.57 1vkdA1 ASN 169 HD22 0.05 0.06 -0.38 -0.04 7.74 7.42 1vkdA1 ARG 170 H -0.14 0.07 0.02 -0.55 8.46 7.86 1vkdA1 ARG 170 HA 0.06 0.32 1.02 -0.75 4.34 4.99 1vkdA1 ARG 170 HB2 0.03 0.03 -0.26 -0.04 1.90 1.67 1vkdA1 ARG 170 HB3 0.05 -0.16 0.04 -0.04 1.80 1.70 1vkdA1 ARG 170 HG2 0.04 -0.01 -0.12 -0.04 1.67 1.53 1vkdA1 ARG 170 HG3 0.06 -0.04 0.04 -0.04 1.67 1.69 1vkdA1 ARG 170 HD2 0.11 0.17 -0.03 -0.04 3.22 3.42 1vkdA1 ARG 170 HD3 0.08 -0.08 -0.18 -0.04 3.22 3.01 1vkdA1 PRO 171 HA -0.09 0.15 0.61 -0.51 4.44 4.60 1vkdA1 PRO 171 HB2 -0.02 -0.05 0.10 -0.04 2.28 2.27 1vkdA1 PRO 171 HB3 -0.17 0.03 0.11 -0.04 2.02 1.94 1vkdA1 PRO 171 HG2 -0.77 -0.02 0.03 -0.04 2.03 1.23 1vkdA1 PRO 171 HG3 -0.52 0.02 0.03 -0.04 2.03 1.52 1vkdA1 PRO 171 HD2 0.14 0.37 0.26 -0.04 3.68 4.41 1vkdA1 PRO 171 HD3 -0.12 0.02 -0.10 -0.04 3.65 3.41 1vkdA1 SER 172 H 0.09 0.59 0.35 -0.55 8.46 8.94 1vkdA1 SER 172 HA 0.04 0.14 0.76 -0.75 4.49 4.67 1vkdA1 SER 172 HB2 0.09 -0.02 -0.31 -0.04 3.95 3.67 1vkdA1 SER 172 HB3 -0.01 -0.14 0.08 -0.04 3.93 3.82 1vkdA1 ASP 173 H -0.16 0.12 0.09 -0.55 8.40 7.90 1vkdA1 ASP 173 HA -0.11 0.12 0.63 -0.75 4.63 4.52 1vkdA1 ASP 173 HB2 -0.25 0.05 -0.02 -0.04 2.71 2.46 1vkdA1 ASP 173 HB3 -0.20 -0.37 -0.16 -0.04 2.70 1.93 1vkdA1 ASN 174 H -0.48 0.09 0.13 -0.55 8.53 7.72 1vkdA1 ASN 174 HA -0.36 0.20 0.80 -0.75 4.76 4.66 1vkdA1 ASN 174 HB2 -0.86 0.02 0.11 -0.04 2.88 2.11 1vkdA1 ASN 174 HB3 -0.28 -0.04 0.05 -0.04 2.79 2.48 1vkdA1 ASN 174 HD21 0.07 -0.02 -0.01 -0.04 7.03 7.03 1vkdA1 ASN 174 HD22 -0.05 -0.02 -0.01 -0.04 7.74 7.62 1vkdA1 GLY 175 H -0.19 -0.05 -0.13 -0.55 8.43 7.52 1vkdA1 GLY 175 HA2 -0.22 0.23 0.66 -0.51 4.01 4.17 1vkdA1 GLY 175 HA3 -0.17 -0.03 0.27 -0.51 4.01 3.56 1vkdA1 HIS 176 H -0.18 0.13 0.01 -0.55 8.41 7.83 1vkdA1 HIS 176 HA -0.05 0.14 0.58 -0.75 4.63 4.55 1vkdA1 HIS 176 HB2 0.06 -0.04 0.15 -0.04 3.26 3.40 1vkdA1 HIS 176 HB3 0.06 0.07 0.04 -0.04 3.20 3.32 1vkdA1 HIS 176 HD2 0.02 -0.02 0.01 -0.04 6.97 6.94 1vkdA1 HIS 176 HE1 -0.04 0.03 -0.06 -0.04 7.75 7.64 1vkdA1 THR 177 H -0.09 0.34 -0.00 -0.55 8.28 7.98 1vkdA1 THR 177 HA -0.31 -0.06 0.15 -0.75 4.39 3.42 1vkdA1 THR 177 HB -0.25 0.12 0.12 -0.04 4.32 4.27 1vkdA1 THR 177 HG23 -0.94 -0.03 -0.01 -0.04 1.22 0.21 1vkdA1 PRO 178 HA -0.00 0.17 0.63 -0.51 4.44 4.73 1vkdA1 PRO 178 HB2 0.10 0.00 0.20 -0.04 2.28 2.54 1vkdA1 PRO 178 HB3 0.09 0.03 0.09 -0.04 2.02 2.19 1vkdA1 PRO 178 HG2 0.18 0.01 -0.04 -0.04 2.03 2.14 1vkdA1 PRO 178 HG3 0.05 -0.02 0.02 -0.04 2.03 2.04 1vkdA1 PRO 178 HD2 -0.49 0.05 0.03 -0.04 3.68 3.23 1vkdA1 PRO 178 HD3 -0.14 0.04 0.03 -0.04 3.65 3.54 1vkdA1 PHE 179 H -0.49 0.28 -0.44 -0.55 8.34 7.13 1vkdA1 PHE 179 HA 0.01 0.46 0.39 -0.75 4.62 4.72 1vkdA1 PHE 179 HB2 0.02 -0.11 0.16 -0.04 3.15 3.18 1vkdA1 PHE 179 HB3 0.01 0.13 0.11 -0.04 3.06 3.27 1vkdA1 PHE 179 HD2 0.02 0.06 -0.36 -0.04 7.28 6.96 1vkdA1 PHE 179 HE2 -0.01 0.04 -0.19 -0.04 7.38 7.18 1vkdA1 PHE 179 HZ -0.02 0.03 -0.26 -0.04 7.32 7.02 1vkdA1 GLY 180 H 0.29 0.10 0.11 -0.55 8.43 8.38 1vkdA1 GLY 180 HA2 0.33 0.09 0.38 -0.51 4.01 4.31 1vkdA1 GLY 180 HA3 0.11 0.22 0.79 -0.51 4.01 4.62 1vkdA1 ASP 181 H 0.25 0.22 0.23 -0.55 8.40 8.55 1vkdA1 ASP 181 HA 0.09 0.10 0.99 -0.75 4.63 5.04 1vkdA1 ASP 181 HB2 0.50 -0.03 0.05 -0.04 2.71 3.19 1vkdA1 ASP 181 HB3 0.33 0.12 0.03 -0.04 2.70 3.13 1vkdA1 ILE 182 H -0.14 0.55 0.35 -0.55 8.25 8.45 1vkdA1 ILE 182 HA 0.03 0.37 1.01 -0.75 4.18 4.83 1vkdA1 ILE 182 HB -0.23 -0.12 0.22 -0.04 1.89 1.72 1vkdA1 ILE 182 HG12 -0.07 0.02 -0.05 -0.04 1.49 1.35 1vkdA1 ILE 182 HG13 -0.12 -0.02 -0.23 -0.04 1.21 0.79 1vkdA1 ILE 182 HG23 -0.07 0.03 -0.01 -0.04 0.93 0.84 1vkdA1 ILE 182 HD13 -0.19 -0.01 -0.26 -0.04 0.88 0.38 1vkdA1 PHE 183 H 0.20 0.58 0.35 -0.55 8.34 8.92 1vkdA1 PHE 183 HA -0.05 0.09 0.97 -0.75 4.62 4.88 1vkdA1 PHE 183 HB2 -0.05 0.00 -0.04 -0.04 3.15 3.02 1vkdA1 PHE 183 HB3 0.03 0.03 -0.03 -0.04 3.06 3.05 1vkdA1 PHE 183 HD2 0.07 0.06 -0.32 -0.04 7.28 7.06 1vkdA1 PHE 183 HE2 0.14 -0.03 -0.11 -0.04 7.38 7.34 1vkdA1 PHE 183 HZ 0.08 -0.02 -0.05 -0.04 7.32 7.28 1vkdA1 LEU 184 H 0.17 0.54 0.35 -0.55 8.37 8.89 1vkdA1 LEU 184 HA 0.14 0.19 0.70 -0.75 4.35 4.63 1vkdA1 LEU 184 HB2 0.09 0.05 0.13 -0.04 1.64 1.87 1vkdA1 LEU 184 HB3 0.09 0.06 -0.04 -0.04 1.64 1.72 1vkdA1 LEU 184 HG 0.03 0.02 -0.01 -0.04 1.64 1.64 1vkdA1 LEU 184 HD13 0.03 -0.01 -0.30 -0.04 0.93 0.62 1vkdA1 LEU 184 HD23 -0.07 -0.01 -0.22 -0.04 0.89 0.54 1vkdA1 SER 185 H 0.20 0.34 0.23 -0.55 8.46 8.69 1vkdA1 SER 185 HA 0.27 0.20 0.68 -0.75 4.49 4.88 1vkdA1 SER 185 HB2 0.35 0.02 -0.09 -0.04 3.95 4.19 1vkdA1 SER 185 HB3 0.57 0.00 -0.01 -0.04 3.93 4.45 1vkdA1 GLU 186 H 0.18 0.59 0.29 -0.55 8.60 9.10 1vkdA1 GLU 186 HA 0.25 0.41 1.17 -0.75 4.29 5.37 1vkdA1 GLU 186 HB2 -0.01 -0.00 0.05 -0.04 2.09 2.08 1vkdA1 GLU 186 HB3 0.02 -0.01 -0.03 -0.04 1.99 1.93 1vkdA1 GLU 186 HG2 0.00 0.27 0.05 -0.04 2.34 2.62 1vkdA1 GLU 186 HG3 -0.03 -0.10 -0.23 -0.04 2.34 1.93 1vkdA1 SER 187 H -0.10 0.61 0.31 -0.55 8.46 8.73 1vkdA1 SER 187 HA -0.39 0.23 0.87 -0.75 4.49 4.45 1vkdA1 SER 187 HB2 -2.55 0.06 -0.24 -0.04 3.95 1.18 1vkdA1 SER 187 HB3 -1.45 -0.06 -0.02 -0.04 3.93 2.36 1vkdA1 PRO 188 HA -0.09 0.20 0.82 -0.51 4.44 4.86 1vkdA1 PRO 188 HB2 -0.06 0.00 0.02 -0.04 2.28 2.20 1vkdA1 PRO 188 HB3 -0.09 0.02 0.13 -0.04 2.02 2.05 1vkdA1 PRO 188 HG2 -0.11 0.01 0.07 -0.04 2.03 1.96 1vkdA1 PRO 188 HG3 -0.11 0.00 0.06 -0.04 2.03 1.95 1vkdA1 PRO 188 HD2 -0.24 0.32 0.34 -0.04 3.68 4.07 1vkdA1 PRO 188 HD3 -0.15 0.11 0.13 -0.04 3.65 3.69 1vkdA1 ASP 189 H -0.21 0.14 -0.12 -0.55 8.40 7.66 1vkdA1 ASP 189 HA 0.07 0.23 0.81 -0.75 4.63 4.98 1vkdA1 ASP 189 HB2 -0.02 0.01 -0.04 -0.04 2.71 2.62 1vkdA1 ASP 189 HB3 -0.02 -0.01 -0.24 -0.04 2.70 2.39 1vkdA1 ILE 191 HA -0.05 0.07 0.28 -0.75 4.18 3.72 1vkdA1 ILE 191 HB -0.16 -0.11 -0.20 -0.04 1.89 1.38 1vkdA1 ILE 191 HG12 -0.05 0.03 0.14 -0.04 1.49 1.56 1vkdA1 ILE 191 HG13 -0.08 0.14 0.53 -0.04 1.21 1.76 1vkdA1 ILE 191 HG23 -0.48 -0.01 -0.11 -0.04 0.93 0.29 1vkdA1 ILE 191 HD13 -0.03 -0.03 0.03 -0.04 0.88 0.81 1vkdA1 HIS 192 H -0.25 0.05 0.10 -0.55 8.41 7.77 1vkdA1 HIS 192 HA -0.09 0.19 0.88 -0.75 4.63 4.86 1vkdA1 HIS 192 HB2 -0.19 -0.07 0.11 -0.04 3.26 3.07 1vkdA1 HIS 192 HB3 -0.09 0.01 0.01 -0.04 3.20 3.09 1vkdA1 HIS 192 HD2 -0.03 0.01 -0.03 -0.04 6.97 6.88 1vkdA1 HIS 192 HE1 -0.05 -0.01 -0.06 -0.04 7.75 7.58 1vkdA1 TRP 193 H 0.17 0.21 0.22 -0.55 7.97 8.04 1vkdA1 TRP 193 HA -0.01 0.36 0.77 -0.75 4.62 4.99 1vkdA1 TRP 193 HB2 -0.09 0.03 0.09 -0.04 3.23 3.22 1vkdA1 TRP 193 HB3 0.05 -0.05 -0.07 -0.04 3.23 3.12 1vkdA1 TRP 193 HD1 -0.27 0.21 0.00 -0.04 7.22 7.13 1vkdA1 TRP 193 HE1 -0.22 0.06 -0.17 -0.04 10.20 9.83 1vkdA1 TRP 193 HE3 0.02 -0.05 -0.58 -0.04 7.59 6.95 1vkdA1 TRP 193 HZ2 -0.18 0.01 -0.21 -0.04 7.44 7.03 1vkdA1 TRP 193 HZ3 0.04 0.04 -0.37 -0.04 7.13 6.80 1vkdA1 TRP 193 HH2 -0.07 -0.04 -0.23 -0.04 7.19 6.81 1vkdA1 GLY 194 H 0.07 0.72 0.38 -0.55 8.43 9.06 1vkdA1 GLY 194 HA2 -0.42 0.08 0.54 -0.51 4.01 3.70 1vkdA1 GLY 194 HA3 -0.11 -0.01 0.39 -0.51 4.01 3.78 1vkdA1 ASN 195 H -0.18 0.10 0.17 -0.55 8.53 8.07 1vkdA1 ASN 195 HA -0.05 0.01 0.38 -0.75 4.76 4.35 1vkdA1 ASN 195 HB2 -0.04 0.09 -0.12 -0.04 2.88 2.77 1vkdA1 ASN 195 HB3 -0.02 0.03 0.17 -0.04 2.79 2.94 1vkdA1 ASN 195 HD21 -0.04 -0.02 -0.03 -0.04 7.03 6.90 1vkdA1 ASN 195 HD22 -0.04 0.05 -0.11 -0.04 7.74 7.59 1vkdA1 HIS 196 H -0.17 -0.05 -0.05 -0.55 8.41 7.60 1vkdA1 HIS 196 HA 0.18 0.37 0.61 -0.75 4.63 5.04 1vkdA1 HIS 196 HB2 0.18 -0.08 -0.00 -0.04 3.26 3.32 1vkdA1 HIS 196 HB3 0.22 0.06 0.01 -0.04 3.20 3.45 1vkdA1 HIS 196 HD2 0.09 -0.04 0.02 -0.04 6.97 7.00 1vkdA1 HIS 196 HE1 0.29 0.08 -0.26 -0.04 7.75 7.81 1vkdA1 ARG 197 H 0.28 0.55 0.35 -0.55 8.46 9.09 1vkdA1 ARG 197 HA 0.17 0.04 0.68 -0.75 4.34 4.47 1vkdA1 ARG 197 HB2 0.05 -0.02 -0.00 -0.04 1.90 1.89 1vkdA1 ARG 197 HB3 0.02 0.17 -0.02 -0.04 1.80 1.93 1vkdA1 ARG 197 HG2 0.06 -0.06 0.05 -0.04 1.67 1.68 1vkdA1 ARG 197 HG3 0.09 0.25 -0.21 -0.04 1.67 1.75 1vkdA1 ARG 197 HD2 0.02 -0.05 -0.06 -0.04 3.22 3.08 1vkdA1 ARG 197 HD3 0.03 -0.07 -0.05 -0.04 3.22 3.08 1vkdA1 PHE 198 H -0.03 0.08 0.11 -0.55 8.34 7.95 1vkdA1 PHE 198 HA -1.39 0.08 0.64 -0.75 4.62 3.19 1vkdA1 PHE 198 HB2 -0.76 -0.03 0.08 -0.04 3.15 2.40 1vkdA1 PHE 198 HB3 -0.30 -0.03 0.11 -0.04 3.06 2.81 1vkdA1 PHE 198 HD2 -0.37 -0.00 -0.16 -0.04 7.28 6.71 1vkdA1 PHE 198 HE2 -0.10 -0.01 -0.17 -0.04 7.38 7.06 1vkdA1 PHE 198 HZ -0.09 -0.07 -0.14 -0.04 7.32 6.98 1vkdA1 VAL 199 H -0.87 0.64 0.42 -0.55 8.24 7.87 1vkdA1 VAL 199 HA -0.31 0.24 0.94 -0.75 4.13 4.25 1vkdA1 VAL 199 HB -0.31 0.03 0.07 -0.04 2.12 1.87 1vkdA1 VAL 199 HG13 -0.12 -0.00 -0.12 -0.04 0.97 0.69 1vkdA1 VAL 199 HG23 -0.10 -0.02 -0.25 -0.04 0.95 0.55 1vkdA1 LEU 200 H -0.85 0.50 0.34 -0.55 8.37 7.81 1vkdA1 LEU 200 HA -0.41 0.12 0.83 -0.75 4.35 4.13 1vkdA1 LEU 200 HB2 -0.31 0.01 -0.32 -0.04 1.64 0.98 1vkdA1 LEU 200 HB3 -0.38 -0.05 0.01 -0.04 1.64 1.19 1vkdA1 LEU 200 HG -0.33 0.08 -0.08 -0.04 1.64 1.26 1vkdA1 LEU 200 HD13 -0.15 0.00 -0.09 -0.04 0.93 0.65 1vkdA1 LEU 200 HD23 -0.74 -0.01 -0.16 -0.04 0.89 -0.07 1vkdA1 GLY 201 H -0.02 0.19 0.14 -0.55 8.43 8.20 1vkdA1 GLY 201 HA2 0.06 0.12 1.03 -0.51 4.01 4.71 1vkdA1 GLY 201 HA3 0.30 0.01 0.32 -0.51 4.01 4.13 1vkdA1 ARG 202 H 0.06 0.08 0.06 -0.55 8.46 8.10 1vkdA1 ARG 202 HA -0.08 0.11 0.35 -0.75 4.34 3.97 1vkdA1 ARG 202 HB2 -0.03 0.14 -0.23 -0.04 1.90 1.74 1vkdA1 ARG 202 HB3 0.02 -0.03 -0.16 -0.04 1.80 1.58 1vkdA1 ARG 202 HG2 0.04 -0.20 -0.08 -0.04 1.67 1.39 1vkdA1 ARG 202 HG3 0.01 0.07 -0.39 -0.04 1.67 1.32 1vkdA1 ARG 202 HD2 0.04 0.30 -0.16 -0.04 3.22 3.36 1vkdA1 ARG 202 HD3 0.08 -0.15 -0.05 -0.04 3.22 3.05 1vkdA1 SER 203 H -0.10 0.54 0.18 -0.55 8.46 8.54 1vkdA1 SER 203 HA 0.03 0.09 0.74 -0.75 4.49 4.59 1vkdA1 SER 203 HB2 -0.01 0.11 0.03 -0.04 3.95 4.04 1vkdA1 SER 203 HB3 -0.08 0.14 0.01 -0.04 3.93 3.96 1vkdA1 SER 204 H 0.09 0.09 0.15 -0.55 8.46 8.24 1vkdA1 SER 204 HA 0.06 0.26 0.78 -0.75 4.49 4.84 1vkdA1 SER 204 HB2 0.06 0.05 0.07 -0.04 3.95 4.08 1vkdA1 SER 204 HB3 0.11 -0.07 0.10 -0.04 3.93 4.04 1vkdA1 TYR 205 H 0.24 0.00 0.04 -0.55 8.29 8.03 1vkdA1 TYR 205 HA 0.20 0.14 0.42 -0.75 4.56 4.57 1vkdA1 TYR 205 HB2 0.07 -0.01 0.08 -0.04 3.06 3.16 1vkdA1 TYR 205 HB3 0.07 0.00 0.08 -0.04 2.98 3.10 1vkdA1 TYR 205 HD2 0.06 0.01 -0.09 -0.04 7.15 7.08 1vkdA1 TYR 205 HE2 0.01 -0.00 -0.01 -0.04 6.85 6.81 1vkdA1 ASN 206 H 0.21 0.03 -0.20 -0.55 8.53 8.03 1vkdA1 ASN 206 HA 0.19 0.14 0.77 -0.75 4.76 5.10 1vkdA1 ASN 206 HB2 0.04 -0.01 0.09 -0.04 2.88 2.95 1vkdA1 ASN 206 HB3 0.48 0.08 0.05 -0.04 2.79 3.36 1vkdA1 ASN 206 HD21 0.20 0.01 0.03 -0.04 7.03 7.23 1vkdA1 ASN 206 HD22 0.18 0.01 0.01 -0.04 7.74 7.91 1vkdA1 TRP 207 H 0.34 0.23 0.12 -0.55 7.97 8.11 1vkdA1 TRP 207 HA 0.02 0.15 0.11 -0.75 4.62 4.14 1vkdA1 TRP 207 HB2 0.09 -0.03 0.12 -0.04 3.23 3.37 1vkdA1 TRP 207 HB3 0.07 -0.00 0.02 -0.04 3.23 3.28 1vkdA1 TRP 207 HD1 -0.05 0.07 -0.26 -0.04 7.22 6.93 1vkdA1 TRP 207 HE1 -0.07 0.01 0.04 -0.04 10.20 10.14 1vkdA1 TRP 207 HE3 0.03 -0.01 -0.00 -0.04 7.59 7.57 1vkdA1 TRP 207 HZ2 -0.02 -0.02 0.02 -0.04 7.44 7.38 1vkdA1 TRP 207 HZ3 0.01 -0.03 0.01 -0.04 7.13 7.08 1vkdA1 TRP 207 HH2 -0.00 -0.03 0.01 -0.04 7.19 7.13 1vkdA1 TRP 208 H 0.60 0.07 -0.32 -0.55 7.97 7.77 1vkdA1 TRP 208 HA 0.20 0.06 0.25 -0.75 4.62 4.37 1vkdA1 TRP 208 HB2 0.27 0.03 -0.01 -0.04 3.23 3.48 1vkdA1 TRP 208 HB3 0.34 -0.05 0.02 -0.04 3.23 3.49 1vkdA1 TRP 208 HD1 0.20 -0.09 -0.05 -0.04 7.22 7.23 1vkdA1 TRP 208 HE1 0.17 0.39 -0.16 -0.04 10.20 10.56 1vkdA1 TRP 208 HE3 0.16 0.05 -0.21 -0.04 7.59 7.55 1vkdA1 TRP 208 HZ2 0.17 0.20 -0.27 -0.04 7.44 7.50 1vkdA1 TRP 208 HZ3 0.05 0.03 -0.25 -0.04 7.13 6.93 1vkdA1 TRP 208 HH2 -0.37 -0.05 -0.17 -0.04 7.19 6.56 1vkdA1 GLU 209 H -0.32 0.42 -0.54 -0.55 8.60 7.61 1vkdA1 GLU 209 HA -0.29 0.14 0.77 -0.75 4.29 4.16 1vkdA1 GLU 209 HB2 -0.53 -0.01 0.15 -0.04 2.09 1.66 1vkdA1 GLU 209 HB3 -1.74 0.01 -0.11 -0.04 1.99 0.11 1vkdA1 GLU 209 HG2 -2.29 -0.09 -0.16 -0.04 2.34 -0.25 1vkdA1 GLU 209 HG3 -0.53 0.10 -0.06 -0.04 2.34 1.80 1vkdA1 ASN 210 H -0.03 0.35 -0.07 -0.55 8.53 8.23 1vkdA1 ASN 210 HA -0.05 0.30 0.84 -0.75 4.76 5.10 1vkdA1 ASN 210 HB2 -0.05 -0.04 0.17 -0.04 2.88 2.92 1vkdA1 ASN 210 HB3 0.03 -0.04 -0.15 -0.04 2.79 2.59 1vkdA1 ASN 210 HD21 -0.48 -0.07 0.05 -0.04 7.03 6.49 1vkdA1 ASN 210 HD22 -0.43 0.03 0.00 -0.04 7.74 7.29 1vkdA1 LEU 211 H -0.03 0.61 0.08 -0.55 8.37 8.49 1vkdA1 LEU 211 HA 0.02 0.17 0.84 -0.75 4.35 4.63 1vkdA1 LEU 211 HB2 0.05 -0.17 -0.06 -0.04 1.64 1.42 1vkdA1 LEU 211 HB3 0.02 0.03 -0.17 -0.04 1.64 1.47 1vkdA1 LEU 211 HG 0.04 0.03 -0.35 -0.04 1.64 1.32 1vkdA1 LEU 211 HD13 0.12 -0.02 -0.02 -0.04 0.93 0.96 1vkdA1 LEU 211 HD23 0.10 -0.00 -0.21 -0.04 0.89 0.74 1vkdA1 LYS 212 H -0.05 0.27 0.16 -0.55 8.42 8.24 1vkdA1 LYS 212 HA 0.02 0.10 0.33 -0.75 4.32 4.02 1vkdA1 LYS 212 HB2 0.01 0.10 -0.20 -0.04 1.87 1.74 1vkdA1 LYS 212 HB3 -0.01 0.00 -0.52 -0.04 1.79 1.22 1vkdA1 LYS 212 HG2 -0.13 -0.16 -0.25 -0.04 1.46 0.88 1vkdA1 LYS 212 HG3 -0.03 -0.00 -0.37 -0.04 1.46 1.01 1vkdA1 LYS 212 HD2 -0.05 0.02 -0.12 -0.04 1.69 1.49 1vkdA1 LYS 212 HD3 -0.16 0.13 -0.14 -0.04 1.68 1.47 1vkdA1 LYS 212 HE2 -0.41 -0.11 -0.16 -0.04 2.99 2.27 1vkdA1 LYS 212 HE3 -0.07 -0.06 -0.16 -0.04 2.99 2.67 1vkdA1 ILE 213 H -0.00 0.57 0.19 -0.55 8.25 8.46 1vkdA1 ILE 213 HA -0.04 0.23 0.82 -0.75 4.18 4.43 1vkdA1 ILE 213 HB -0.01 0.06 0.04 -0.04 1.89 1.94 1vkdA1 ILE 213 HG12 -0.07 0.07 -0.03 -0.04 1.49 1.41 1vkdA1 ILE 213 HG13 -0.13 0.01 -0.43 -0.04 1.21 0.61 1vkdA1 ILE 213 HG23 -0.09 -0.04 -0.17 -0.04 0.93 0.59 1vkdA1 ILE 213 HD13 -0.32 0.05 -0.40 -0.04 0.88 0.16 1vkdA1 GLY 214 H -0.41 0.52 0.22 -0.55 8.43 8.21 1vkdA1 GLY 214 HA2 -0.10 0.08 0.47 -0.51 4.01 3.95 1vkdA1 GLY 214 HA3 -0.23 0.04 0.23 -0.51 4.01 3.54 1vkdA1 ALA 215 H -0.03 0.19 0.10 -0.55 8.40 8.11 1vkdA1 ALA 215 HA 0.02 -0.02 0.49 -0.75 4.34 4.07 1vkdA1 ALA 215 HB3 -0.01 0.06 0.02 -0.04 1.41 1.44 1vkdA1 GLY 216 H 0.01 0.35 0.19 -0.55 8.43 8.43 1vkdA1 GLY 216 HA2 -0.05 0.14 0.86 -0.51 4.01 4.45 1vkdA1 GLY 216 HA3 -0.09 -0.05 0.35 -0.51 4.01 3.71 1vkdA1 PRO 217 HA 0.00 0.16 0.34 -0.51 4.44 4.44 1vkdA1 PRO 217 HB2 -0.12 0.12 -0.08 -0.04 2.28 2.15 1vkdA1 PRO 217 HB3 -0.11 -0.20 -0.01 -0.04 2.02 1.66 1vkdA1 PRO 217 HG2 -0.13 -0.04 -0.09 -0.04 2.03 1.74 1vkdA1 PRO 217 HG3 -0.12 -0.07 -0.30 -0.04 2.03 1.51 1vkdA1 PRO 217 HD2 -0.10 0.23 0.10 -0.04 3.68 3.87 1vkdA1 PRO 217 HD3 -0.17 0.12 -0.17 -0.04 3.65 3.40 1vkdA1 TYR 218 H 0.11 0.02 0.21 -0.55 8.29 8.08 1vkdA1 TYR 218 HA -0.08 0.15 0.43 -0.75 4.56 4.30 1vkdA1 TYR 218 HB2 -0.04 0.26 0.18 -0.04 3.06 3.41 1vkdA1 TYR 218 HB3 0.03 -0.06 0.13 -0.04 2.98 3.05 1vkdA1 TYR 218 HD2 0.11 0.19 0.01 -0.04 7.15 7.42 1vkdA1 TYR 218 HE2 0.18 -0.01 0.17 -0.04 6.85 7.14 1vkdA1 PRO 219 HA 0.06 0.25 0.47 -0.51 4.44 4.71 1vkdA1 PRO 219 HB2 -0.16 -0.08 -0.09 -0.04 2.28 1.91 1vkdA1 PRO 219 HB3 -0.11 -0.02 -0.14 -0.04 2.02 1.71 1vkdA1 PRO 219 HG2 -2.41 -0.02 0.02 -0.04 2.03 -0.42 1vkdA1 PRO 219 HG3 -0.77 0.06 -0.01 -0.04 2.03 1.28 1vkdA1 PRO 219 HD2 -0.28 0.13 0.22 -0.04 3.68 3.70 1vkdA1 PRO 219 HD3 -0.25 0.20 0.11 -0.04 3.65 3.67 1vkdA1 ILE 220 H 0.21 0.53 0.32 -0.55 8.25 8.77 1vkdA1 ILE 220 HA 0.35 0.14 0.72 -0.75 4.18 4.63 1vkdA1 ILE 220 HB 0.13 -0.07 0.19 -0.04 1.89 2.10 1vkdA1 ILE 220 HG12 -0.06 -0.01 -0.02 -0.04 1.49 1.35 1vkdA1 ILE 220 HG13 -0.10 0.26 -0.02 -0.04 1.21 1.31 1vkdA1 ILE 220 HG23 0.13 -0.01 -0.15 -0.04 0.93 0.86 1vkdA1 ILE 220 HD13 -0.01 -0.04 -0.06 -0.04 0.88 0.73 1vkdA1 GLU 221 H 0.31 0.23 0.20 -0.55 8.60 8.79 1vkdA1 GLU 221 HA -0.54 0.08 0.58 -0.75 4.29 3.65 1vkdA1 GLU 221 HB2 -0.63 0.07 0.12 -0.04 2.09 1.61 1vkdA1 GLU 221 HB3 -0.03 -0.02 0.20 -0.04 1.99 2.10 1vkdA1 GLU 221 HG2 -0.51 -0.01 -0.20 -0.04 2.34 1.57 1vkdA1 GLU 221 HG3 -1.38 0.01 -0.02 -0.04 2.34 0.91 1vkdA1 THR 222 H -0.12 0.52 0.30 -0.55 8.28 8.43 1vkdA1 THR 222 HA 0.14 0.24 0.95 -0.75 4.39 4.97 1vkdA1 THR 222 HB 0.05 0.10 0.23 -0.04 4.32 4.66 1vkdA1 THR 222 HG23 0.08 0.04 -0.15 -0.04 1.22 1.16 1vkdA1 SER 223 H 0.07 0.72 0.31 -0.55 8.46 9.02 1vkdA1 SER 223 HA 0.15 0.03 0.50 -0.75 4.49 4.42 1vkdA1 SER 223 HB2 0.07 -0.06 0.09 -0.04 3.95 4.01 1vkdA1 SER 223 HB3 0.08 0.01 0.13 -0.04 3.93 4.10 1vkdA1 GLU 224 H 0.06 0.08 -0.34 -0.55 8.60 7.85 1vkdA1 GLU 224 HA 0.07 0.16 0.74 -0.75 4.29 4.50 1vkdA1 GLU 224 HB2 0.06 0.01 -0.04 -0.04 2.09 2.09 1vkdA1 GLU 224 HB3 0.06 -0.00 0.05 -0.04 1.99 2.06 1vkdA1 GLU 224 HG2 0.06 -0.05 -0.15 -0.04 2.34 2.17 1vkdA1 GLU 224 HG3 0.05 -0.01 -0.05 -0.04 2.34 2.30 1vkdA1 GLY 225 H -0.00 0.46 -0.30 -0.55 8.43 8.05 1vkdA1 GLY 225 HA2 -0.04 -0.06 0.29 -0.51 4.01 3.69 1vkdA1 GLY 225 HA3 0.11 0.20 0.79 -0.51 4.01 4.60 1vkdA1 TRP 226 H 0.28 0.66 0.19 -0.55 7.97 8.56 1vkdA1 TRP 226 HA 0.15 0.15 0.56 -0.75 4.62 4.73 1vkdA1 TRP 226 HB2 0.21 -0.06 0.13 -0.04 3.23 3.46 1vkdA1 TRP 226 HB3 0.18 0.04 -0.14 -0.04 3.23 3.26 1vkdA1 TRP 226 HD1 0.16 0.16 -0.35 -0.04 7.22 7.16 1vkdA1 TRP 226 HE1 0.05 0.35 0.12 -0.04 10.20 10.68 1vkdA1 TRP 226 HE3 0.17 -0.01 -0.65 -0.04 7.59 7.06 1vkdA1 TRP 226 HZ2 0.08 0.02 -0.02 -0.04 7.44 7.48 1vkdA1 TRP 226 HZ3 0.22 0.09 0.01 -0.04 7.13 7.41 1vkdA1 TRP 226 HH2 0.17 -0.02 -0.03 -0.04 7.19 7.26 1vkdA1 LEU 227 H 0.26 0.81 0.35 -0.55 8.37 9.24 1vkdA1 LEU 227 HA 0.20 0.19 0.75 -0.75 4.35 4.74 1vkdA1 LEU 227 HB2 0.14 -0.01 0.05 -0.04 1.64 1.78 1vkdA1 LEU 227 HB3 0.14 -0.06 0.23 -0.04 1.64 1.91 1vkdA1 LEU 227 HG 0.12 -0.01 -0.35 -0.04 1.64 1.36 1vkdA1 LEU 227 HD13 0.15 0.04 -0.17 -0.04 0.93 0.91 1vkdA1 LEU 227 HD23 0.09 -0.02 -0.11 -0.04 0.89 0.81 1vkdA1 LEU 228 H 0.20 0.76 0.30 -0.55 8.37 9.08 1vkdA1 LEU 228 HA 0.09 0.21 0.86 -0.75 4.35 4.75 1vkdA1 LEU 228 HB2 0.09 0.01 -0.10 -0.04 1.64 1.60 1vkdA1 LEU 228 HB3 0.16 -0.07 0.09 -0.04 1.64 1.77 1vkdA1 LEU 228 HG 0.17 -0.04 -0.43 -0.04 1.64 1.29 1vkdA1 LEU 228 HD13 -0.04 0.03 -0.06 -0.04 0.93 0.82 1vkdA1 LEU 228 HD23 -0.02 -0.01 -0.12 -0.04 0.89 0.69 1vkdA1 ILE 229 H 0.06 0.27 0.04 -0.55 8.25 8.07 1vkdA1 ILE 229 HA 0.12 0.20 0.96 -0.75 4.18 4.71 1vkdA1 ILE 229 HB -0.05 0.03 0.10 -0.04 1.89 1.93 1vkdA1 ILE 229 HG12 0.07 -0.02 -0.11 -0.04 1.49 1.40 1vkdA1 ILE 229 HG13 0.07 -0.06 -0.18 -0.04 1.21 1.00 1vkdA1 ILE 229 HG23 -0.12 0.01 -0.11 -0.04 0.93 0.67 1vkdA1 ILE 229 HD13 -0.03 -0.00 -0.10 -0.04 0.88 0.71 1vkdA1 TYR 230 H -0.07 0.50 0.24 -0.55 8.29 8.41 1vkdA1 TYR 230 HA -0.03 0.18 0.93 -0.75 4.56 4.89 1vkdA1 TYR 230 HB2 -0.08 0.14 -0.14 -0.04 3.06 2.94 1vkdA1 TYR 230 HB3 0.01 -0.04 -0.37 -0.04 2.98 2.53 1vkdA1 TYR 230 HD2 0.05 0.23 -0.27 -0.04 7.15 7.12 1vkdA1 TYR 230 HE2 0.01 -0.01 -0.33 -0.04 6.85 6.48 1vkdA1 HIS 231 H -0.13 0.56 0.27 -0.55 8.41 8.57 1vkdA1 HIS 231 HA 0.27 0.16 1.13 -0.75 4.63 5.44 1vkdA1 HIS 231 HB2 0.29 0.10 0.19 -0.04 3.26 3.81 1vkdA1 HIS 231 HB3 -0.07 -0.04 0.13 -0.04 3.20 3.18 1vkdA1 HIS 231 HD2 -0.47 0.11 -0.11 -0.04 6.97 6.45 1vkdA1 HIS 231 HE1 0.28 0.00 -0.28 -0.04 7.75 7.71 1vkdA1 GLY 232 H 0.52 0.71 0.44 -0.55 8.43 9.56 1vkdA1 GLY 232 HA2 0.04 0.23 1.07 -0.51 4.01 4.85 1vkdA1 GLY 232 HA3 -0.14 -0.08 0.32 -0.51 4.01 3.60 1vkdA1 VAL 233 H -0.06 0.49 0.45 -0.55 8.24 8.57 1vkdA1 VAL 233 HA -0.05 0.38 1.28 -0.75 4.13 4.99 1vkdA1 VAL 233 HB -0.17 -0.14 0.03 -0.04 2.12 1.79 1vkdA1 VAL 233 HG13 -0.25 -0.01 -0.16 -0.04 0.97 0.52 1vkdA1 VAL 233 HG23 -0.72 0.02 -0.25 -0.04 0.95 -0.05 1vkdA1 THR 234 H 0.10 0.53 0.43 -0.55 8.28 8.80 1vkdA1 THR 234 HA 0.06 0.05 0.74 -0.75 4.39 4.48 1vkdA1 THR 234 HB 0.17 0.06 0.07 -0.04 4.32 4.58 1vkdA1 THR 234 HG23 0.17 -0.01 -0.08 -0.04 1.22 1.26 1vkdA1 LEU 235 H 0.02 0.19 0.11 -0.55 8.37 8.14 1vkdA1 LEU 235 HA -0.04 0.21 0.95 -0.75 4.35 4.71 1vkdA1 LEU 235 HB2 0.09 0.01 -0.06 -0.04 1.64 1.64 1vkdA1 LEU 235 HB3 -0.02 -0.03 0.12 -0.04 1.64 1.66 1vkdA1 LEU 235 HG -0.15 0.11 -0.26 -0.04 1.64 1.29 1vkdA1 LEU 235 HD13 -0.69 -0.00 -0.14 -0.04 0.93 0.05 1vkdA1 LEU 235 HD23 -0.06 -0.01 -0.05 -0.04 0.89 0.72 1vkdA1 THR 236 H -0.06 0.75 0.23 -0.55 8.28 8.65 1vkdA1 THR 236 HA -0.03 0.15 0.82 -0.75 4.39 4.58 1vkdA1 THR 236 HB 0.01 -0.08 0.15 -0.04 4.32 4.35 1vkdA1 THR 236 HG23 0.04 0.06 -0.09 -0.04 1.22 1.19 1vkdA1 CYS 237 H -0.03 0.13 0.14 -0.55 8.50 8.20 1vkdA1 CYS 237 HA -0.07 0.15 0.44 -0.75 4.58 4.35 1vkdA1 CYS 237 HB2 -0.04 0.02 0.13 -0.04 2.97 3.04 1vkdA1 CYS 237 HB3 -0.03 0.00 0.12 -0.04 2.97 3.02 1vkdA1 ASN 238 H -0.05 0.01 -0.37 -0.55 8.53 7.57 1vkdA1 ASN 238 HA -0.07 0.23 0.90 -0.75 4.76 5.07 1vkdA1 ASN 238 HB2 -0.03 -0.04 0.00 -0.04 2.88 2.78 1vkdA1 ASN 238 HB3 -0.04 0.05 0.13 -0.04 2.79 2.89 1vkdA1 ASN 238 HD21 -0.02 -0.02 -0.04 -0.04 7.03 6.91 1vkdA1 ASN 238 HD22 -0.02 0.02 -0.02 -0.04 7.74 7.67 1vkdA1 GLY 239 H -0.14 0.29 -0.28 -0.55 8.43 7.76 1vkdA1 GLY 239 HA2 -0.32 0.01 0.21 -0.51 4.01 3.40 1vkdA1 GLY 239 HA3 -0.12 0.26 0.89 -0.51 4.01 4.54 1vkdA1 TYR 240 H -0.04 0.13 0.15 -0.55 8.29 7.98 1vkdA1 TYR 240 HA 0.03 0.22 0.78 -0.75 4.56 4.84 1vkdA1 TYR 240 HB2 0.20 0.00 0.04 -0.04 3.06 3.27 1vkdA1 TYR 240 HB3 0.08 0.04 -0.02 -0.04 2.98 3.04 1vkdA1 TYR 240 HD2 -0.00 0.03 -0.12 -0.04 7.15 7.01 1vkdA1 TYR 240 HE2 -0.02 -0.02 -0.10 -0.04 6.85 6.67 1vkdA1 VAL 241 H 0.19 0.55 0.38 -0.55 8.24 8.82 1vkdA1 VAL 241 HA 0.20 0.44 0.87 -0.75 4.13 4.88 1vkdA1 VAL 241 HB 0.14 -0.10 0.19 -0.04 2.12 2.31 1vkdA1 VAL 241 HG13 0.08 -0.01 -0.08 -0.04 0.97 0.92 1vkdA1 VAL 241 HG23 0.08 -0.01 -0.12 -0.04 0.95 0.86 1vkdA1 TYR 242 H 0.43 0.58 0.34 -0.55 8.29 9.09 1vkdA1 TYR 242 HA 0.23 0.28 1.07 -0.75 4.56 5.38 1vkdA1 TYR 242 HB2 0.17 -0.16 0.29 -0.04 3.06 3.32 1vkdA1 TYR 242 HB3 0.24 0.16 0.03 -0.04 2.98 3.37 1vkdA1 TYR 242 HD2 0.14 0.04 -0.14 -0.04 7.15 7.15 1vkdA1 TYR 242 HE2 0.01 -0.01 -0.14 -0.04 6.85 6.67 1vkdA1 SER 243 H 0.35 0.70 0.49 -0.55 8.46 9.46 1vkdA1 SER 243 HA -0.04 0.08 0.92 -0.75 4.49 4.70 1vkdA1 SER 243 HB2 0.20 -0.04 0.07 -0.04 3.95 4.14 1vkdA1 SER 243 HB3 -0.54 0.11 0.27 -0.04 3.93 3.73 1vkdA1 PHE 244 H -0.42 0.56 0.39 -0.55 8.34 8.33 1vkdA1 PHE 244 HA 0.18 0.19 0.75 -0.75 4.62 4.99 1vkdA1 PHE 244 HB2 -0.03 0.14 0.00 -0.04 3.15 3.23 1vkdA1 PHE 244 HB3 0.05 0.10 -0.03 -0.04 3.06 3.14 1vkdA1 PHE 244 HD2 -0.08 0.14 -0.31 -0.04 7.28 6.98 1vkdA1 PHE 244 HE2 -0.41 -0.04 -0.24 -0.04 7.38 6.66 1vkdA1 PHE 244 HZ -0.33 -0.03 -0.22 -0.04 7.32 6.70 1vkdA1 GLY 245 H -0.02 0.66 0.26 -0.55 8.43 8.78 1vkdA1 GLY 245 HA2 -0.03 -0.12 0.81 -0.51 4.01 4.15 1vkdA1 GLY 245 HA3 0.01 0.12 0.40 -0.51 4.01 4.03 1vkdA1 ALA 246 H 0.19 0.28 0.23 -0.55 8.40 8.55 1vkdA1 ALA 246 HA 0.24 0.33 0.96 -0.75 4.34 5.12 1vkdA1 ALA 246 HB3 0.19 0.00 -0.18 -0.04 1.41 1.37 1vkdA1 ALA 247 H 0.34 0.72 0.36 -0.55 8.40 9.27 1vkdA1 ALA 247 HA 0.26 0.08 0.88 -0.75 4.34 4.82 1vkdA1 ALA 247 HB3 0.18 0.02 0.07 -0.04 1.41 1.64 1vkdA1 LEU 248 H 0.23 0.68 0.31 -0.55 8.37 9.04 1vkdA1 LEU 248 HA 0.23 0.41 0.92 -0.75 4.35 5.16 1vkdA1 LEU 248 HB2 0.34 -0.13 0.09 -0.04 1.64 1.90 1vkdA1 LEU 248 HB3 0.23 0.13 -0.09 -0.04 1.64 1.88 1vkdA1 LEU 248 HG 0.18 -0.05 -0.38 -0.04 1.64 1.34 1vkdA1 LEU 248 HD13 0.06 0.00 -0.12 -0.04 0.93 0.83 1vkdA1 LEU 248 HD23 0.15 0.02 -0.42 -0.04 0.89 0.60 1vkdA1 LEU 249 H 0.30 0.57 0.27 -0.55 8.37 8.96 1vkdA1 LEU 249 HA 0.16 0.17 0.99 -0.75 4.35 4.91 1vkdA1 LEU 249 HB2 0.44 -0.10 0.05 -0.04 1.64 2.00 1vkdA1 LEU 249 HB3 0.21 0.22 0.09 -0.04 1.64 2.12 1vkdA1 LEU 249 HG 0.21 -0.02 -0.12 -0.04 1.64 1.67 1vkdA1 LEU 249 HD13 0.17 0.05 -0.06 -0.04 0.93 1.06 1vkdA1 LEU 249 HD23 0.06 0.01 -0.24 -0.04 0.89 0.67 1vkdA1 ASP 250 H 0.14 0.82 0.30 -0.55 8.40 9.11 1vkdA1 ASP 250 HA 0.13 0.01 0.37 -0.75 4.63 4.38 1vkdA1 ASP 250 HB2 0.07 0.08 0.11 -0.04 2.71 2.93 1vkdA1 ASP 250 HB3 0.10 0.29 0.07 -0.04 2.70 3.12 1vkdA1 LEU 251 H 0.08 0.13 0.16 -0.55 8.37 8.19 1vkdA1 LEU 251 HA 0.17 0.13 0.31 -0.75 4.35 4.21 1vkdA1 LEU 251 HB2 -0.02 -0.07 0.11 -0.04 1.64 1.62 1vkdA1 LEU 251 HB3 -0.11 0.03 -0.01 -0.04 1.64 1.51 1vkdA1 LEU 251 HG -0.12 -0.04 0.08 -0.04 1.64 1.52 1vkdA1 LEU 251 HD13 -0.11 0.03 0.01 -0.04 0.93 0.81 1vkdA1 LEU 251 HD23 -0.85 0.06 -0.04 -0.04 0.89 0.01 1vkdA1 ASP 252 H 0.09 -0.01 -0.14 -0.55 8.40 7.80 1vkdA1 ASP 252 HA 0.08 0.13 0.54 -0.75 4.63 4.63 1vkdA1 ASP 252 HB2 0.04 -0.02 0.00 -0.04 2.71 2.69 1vkdA1 ASP 252 HB3 0.03 0.02 0.02 -0.04 2.70 2.72 1vkdA1 ASP 253 H 0.09 0.01 -0.33 -0.55 8.40 7.62 1vkdA1 ASP 253 HA 0.00 0.27 0.74 -0.75 4.63 4.89 1vkdA1 ASP 253 HB2 0.02 0.06 -0.07 -0.04 2.71 2.68 1vkdA1 ASP 253 HB3 0.03 -0.06 0.12 -0.04 2.70 2.75 1vkdA1 PRO 254 HA 0.17 0.16 0.31 -0.51 4.44 4.58 1vkdA1 PRO 254 HB2 -0.12 0.04 -0.10 -0.04 2.28 2.06 1vkdA1 PRO 254 HB3 -0.15 0.04 0.01 -0.04 2.02 1.87 1vkdA1 PRO 254 HG2 -0.43 0.02 -0.05 -0.04 2.03 1.54 1vkdA1 PRO 254 HG3 -0.63 0.08 -0.04 -0.04 2.03 1.41 1vkdA1 PRO 254 HD2 -0.09 0.09 0.02 -0.04 3.68 3.66 1vkdA1 PRO 254 HD3 0.01 0.21 -0.47 -0.04 3.65 3.36 1vkdA1 SER 255 H -0.01 0.01 -0.59 -0.55 8.46 7.33 1vkdA1 SER 255 HA -0.04 0.15 0.62 -0.75 4.49 4.46 1vkdA1 SER 255 HB2 -0.04 0.24 0.07 -0.04 3.95 4.18 1vkdA1 SER 255 HB3 -0.02 -0.02 -0.05 -0.04 3.93 3.79 1vkdA1 LYS 256 H 0.03 0.53 -0.13 -0.55 8.42 8.30 1vkdA1 LYS 256 HA 0.01 0.11 0.79 -0.75 4.32 4.47 1vkdA1 LYS 256 HB2 0.02 -0.05 0.08 -0.04 1.87 1.87 1vkdA1 LYS 256 HB3 0.04 0.06 0.24 -0.04 1.79 2.09 1vkdA1 LYS 256 HG2 0.01 0.04 -0.29 -0.04 1.46 1.18 1vkdA1 LYS 256 HG3 0.01 0.02 0.00 -0.04 1.46 1.45 1vkdA1 LYS 256 HD2 0.01 -0.02 0.00 -0.04 1.69 1.65 1vkdA1 LYS 256 HD3 0.03 -0.08 0.01 -0.04 1.68 1.59 1vkdA1 LYS 256 HE2 -0.00 0.05 -0.08 -0.04 2.99 2.92 1vkdA1 LYS 256 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.94 1vkdA1 VAL 257 H -0.00 0.20 0.15 -0.55 8.24 8.04 1vkdA1 VAL 257 HA 0.05 0.12 0.70 -0.75 4.13 4.25 1vkdA1 VAL 257 HB -0.01 -0.04 0.12 -0.04 2.12 2.15 1vkdA1 VAL 257 HG13 0.03 -0.01 -0.23 -0.04 0.97 0.71 1vkdA1 VAL 257 HG23 -0.06 0.04 -0.08 -0.04 0.95 0.80 1vkdA1 LEU 258 H 0.08 0.80 0.49 -0.55 8.37 9.19 1vkdA1 LEU 258 HA -0.14 0.06 0.60 -0.75 4.35 4.12 1vkdA1 LEU 258 HB2 0.19 0.06 0.04 -0.04 1.64 1.89 1vkdA1 LEU 258 HB3 -0.06 -0.04 -0.00 -0.04 1.64 1.50 1vkdA1 LEU 258 HG 0.10 -0.00 -0.15 -0.04 1.64 1.54 1vkdA1 LEU 258 HD13 0.14 -0.01 -0.13 -0.04 0.93 0.89 1vkdA1 LEU 258 HD23 0.01 -0.02 -0.11 -0.04 0.89 0.73 1vkdA1 TYR 259 H 0.16 0.40 0.33 -0.55 8.29 8.62 1vkdA1 TYR 259 HA 0.04 0.18 0.76 -0.75 4.56 4.79 1vkdA1 TYR 259 HB2 0.08 -0.09 -0.10 -0.04 3.06 2.91 1vkdA1 TYR 259 HB3 0.06 0.07 -0.22 -0.04 2.98 2.85 1vkdA1 TYR 259 HD2 0.04 0.02 -0.04 -0.04 7.15 7.13 1vkdA1 TYR 259 HE2 0.03 0.00 -0.01 -0.04 6.85 6.82 1vkdA1 ARG 260 H 0.20 0.28 0.08 -0.55 8.46 8.47 1vkdA1 ARG 260 HA 0.24 0.14 0.89 -0.75 4.34 4.86 1vkdA1 ARG 260 HB2 0.11 0.03 -0.39 -0.04 1.90 1.61 1vkdA1 ARG 260 HB3 0.11 -0.05 -0.01 -0.04 1.80 1.81 1vkdA1 ARG 260 HG2 0.26 0.10 -0.30 -0.04 1.67 1.68 1vkdA1 ARG 260 HG3 0.24 0.02 -0.06 -0.04 1.67 1.83 1vkdA1 ARG 260 HD2 -0.00 -0.00 -0.09 -0.04 3.22 3.08 1vkdA1 ARG 260 HD3 0.06 -0.06 -0.10 -0.04 3.22 3.08 1vkdA1 SER 261 H 0.27 0.53 0.27 -0.55 8.46 8.98 1vkdA1 SER 261 HA 0.02 0.12 0.28 -0.75 4.49 4.16 1vkdA1 SER 261 HB2 0.12 -0.06 0.07 -0.04 3.95 4.04 1vkdA1 SER 261 HB3 0.25 -0.08 0.21 -0.04 3.93 4.27 1vkdA1 ARG 262 H -0.09 0.70 0.33 -0.55 8.46 8.85 1vkdA1 ARG 262 HA 0.26 0.02 0.50 -0.75 4.34 4.37 1vkdA1 ARG 262 HB2 0.07 -0.13 0.13 -0.04 1.90 1.93 1vkdA1 ARG 262 HB3 -0.06 0.11 0.25 -0.04 1.80 2.06 1vkdA1 ARG 262 HG2 -0.66 0.12 0.17 -0.04 1.67 1.26 1vkdA1 ARG 262 HG3 -0.73 -0.07 -0.25 -0.04 1.67 0.58 1vkdA1 ARG 262 HD2 -0.47 -0.06 -0.00 -0.04 3.22 2.65 1vkdA1 ARG 262 HD3 -0.06 -0.08 0.01 -0.04 3.22 3.04 1vkdA1 TYR 263 H -0.08 0.08 -0.19 -0.55 8.29 7.55 1vkdA1 TYR 263 HA -0.31 0.06 0.76 -0.75 4.56 4.32 1vkdA1 TYR 263 HB2 -0.00 -0.01 0.02 -0.04 3.06 3.03 1vkdA1 TYR 263 HB3 -0.25 0.10 0.00 -0.04 2.98 2.79 1vkdA1 TYR 263 HD2 -0.12 0.04 -0.06 -0.04 7.15 6.97 1vkdA1 TYR 263 HE2 -0.05 -0.01 -0.02 -0.04 6.85 6.73 1vkdA1 TYR 264 H -1.32 0.04 0.03 -0.55 8.29 6.49 1vkdA1 TYR 264 HA -0.91 0.05 0.50 -0.75 4.56 3.45 1vkdA1 TYR 264 HB2 -0.76 0.13 0.00 -0.04 3.06 2.40 1vkdA1 TYR 264 HB3 -1.93 -0.00 -0.08 -0.04 2.98 0.93 1vkdA1 TYR 264 HD2 -0.61 0.02 -0.35 -0.04 7.15 6.17 1vkdA1 TYR 264 HE2 -0.13 -0.01 -0.09 -0.04 6.85 6.58 1vkdA1 LEU 265 H -0.23 0.44 0.55 -0.55 8.37 8.58 1vkdA1 LEU 265 HA -0.27 0.09 0.75 -0.75 4.35 4.17 1vkdA1 LEU 265 HB2 -0.23 0.11 0.03 -0.04 1.64 1.50 1vkdA1 LEU 265 HB3 -0.17 -0.06 -0.06 -0.04 1.64 1.31 1vkdA1 LEU 265 HG 0.06 -0.06 -0.01 -0.04 1.64 1.59 1vkdA1 LEU 265 HD13 0.17 0.02 -0.21 -0.04 0.93 0.86 1vkdA1 LEU 265 HD23 -0.14 0.00 -0.06 -0.04 0.89 0.64 1vkdA1 LEU 266 H -0.65 0.52 0.22 -0.55 8.37 7.91 1vkdA1 LEU 266 HA -0.34 0.12 0.64 -0.75 4.35 4.01 1vkdA1 LEU 266 HB2 -0.97 -0.00 -0.33 -0.04 1.64 0.30 1vkdA1 LEU 266 HB3 -1.51 -0.03 -0.09 -0.04 1.64 -0.03 1vkdA1 LEU 266 HG -0.38 0.06 -0.04 -0.04 1.64 1.23 1vkdA1 LEU 266 HD13 -0.19 0.00 -0.06 -0.04 0.93 0.64 1vkdA1 LEU 266 HD23 -0.57 -0.02 -0.19 -0.04 0.89 0.07 1vkdA1 THR 267 H -0.38 0.26 0.13 -0.55 8.28 7.75 1vkdA1 THR 267 HA -0.44 0.21 0.79 -0.75 4.39 4.19 1vkdA1 THR 267 HB -2.01 -0.07 -0.21 -0.04 4.32 1.99 1vkdA1 THR 267 HG23 -0.27 0.03 -0.20 -0.04 1.22 0.74 1vkdA1 PRO 268 HA -0.07 -0.07 0.38 -0.51 4.44 4.17 1vkdA1 PRO 268 HB2 -0.02 0.03 -0.03 -0.04 2.28 2.22 1vkdA1 PRO 268 HB3 0.00 0.04 -0.17 -0.04 2.02 1.86 1vkdA1 PRO 268 HG2 0.05 0.17 -0.24 -0.04 2.03 1.97 1vkdA1 PRO 268 HG3 0.04 0.00 -0.26 -0.04 2.03 1.77 1vkdA1 PRO 268 HD2 -0.09 0.07 0.09 -0.04 3.68 3.71 1vkdA1 PRO 268 HD3 -0.11 0.25 0.19 -0.04 3.65 3.94 1vkdA1 GLU 269 H -0.12 -0.14 0.23 -0.55 8.60 8.02 1vkdA1 GLU 269 HA -0.07 0.18 0.71 -0.75 4.29 4.36 1vkdA1 GLU 269 HB2 -0.09 -0.05 0.05 -0.04 2.09 1.96 1vkdA1 GLU 269 HB3 -0.06 -0.03 -0.01 -0.04 1.99 1.85 1vkdA1 GLU 269 HG2 -0.06 0.04 -0.08 -0.04 2.34 2.20 1vkdA1 GLU 269 HG3 -0.11 0.13 -0.62 -0.04 2.34 1.71 1vkdA1 GLU 270 H -0.22 -0.00 0.20 -0.55 8.60 8.03 1vkdA1 GLU 270 HA -0.18 0.22 0.70 -0.75 4.29 4.27 1vkdA1 GLU 270 HB2 -1.09 -0.04 0.07 -0.04 2.09 0.99 1vkdA1 GLU 270 HB3 -0.60 0.01 0.12 -0.04 1.99 1.47 1vkdA1 GLU 270 HG2 -0.16 -0.04 0.06 -0.04 2.34 2.16 1vkdA1 GLU 270 HG3 -0.08 0.08 0.02 -0.04 2.34 2.33 1vkdA1 GLU 271 H -0.16 0.23 0.18 -0.55 8.60 8.30 1vkdA1 GLU 271 HA -0.07 0.10 0.32 -0.75 4.29 3.89 1vkdA1 GLU 271 HB2 -0.02 -0.00 0.17 -0.04 2.09 2.19 1vkdA1 GLU 271 HB3 0.01 0.08 -0.05 -0.04 1.99 2.00 1vkdA1 GLU 271 HG2 -0.02 0.02 0.04 -0.04 2.34 2.34 1vkdA1 GLU 271 HG3 -0.03 0.01 0.06 -0.04 2.34 2.34 1vkdA1 TYR 272 H -0.45 0.07 -0.26 -0.55 8.29 7.10 1vkdA1 TYR 272 HA 0.05 0.23 0.54 -0.75 4.56 4.63 1vkdA1 TYR 272 HB2 -0.50 0.04 0.07 -0.04 3.06 2.63 1vkdA1 TYR 272 HB3 -0.31 0.05 0.03 -0.04 2.98 2.70 1vkdA1 TYR 272 HD2 -0.05 0.03 -0.19 -0.04 7.15 6.90 1vkdA1 TYR 272 HE2 0.03 0.05 -0.08 -0.04 6.85 6.80 1vkdA1 GLU 273 H -0.31 0.31 -0.45 -0.55 8.60 7.61 1vkdA1 GLU 273 HA 0.12 0.18 0.86 -0.75 4.29 4.70 1vkdA1 GLU 273 HB2 -0.13 -0.07 0.10 -0.04 2.09 1.95 1vkdA1 GLU 273 HB3 0.03 0.05 0.05 -0.04 1.99 2.08 1vkdA1 GLU 273 HG2 0.31 0.12 -0.02 -0.04 2.34 2.71 1vkdA1 GLU 273 HG3 -0.35 -0.09 -0.17 -0.04 2.34 1.69 1vkdA1 THR 274 H -0.06 0.29 -0.02 -0.55 8.28 7.94 1vkdA1 THR 274 HA -0.01 0.01 0.72 -0.75 4.39 4.36 1vkdA1 THR 274 HB -0.02 0.02 0.03 -0.04 4.32 4.30 1vkdA1 THR 274 HG23 -0.05 0.01 -0.33 -0.04 1.22 0.80 1vkdA1 VAL 275 H 0.02 0.29 -0.16 -0.55 8.24 7.85 1vkdA1 VAL 275 HA 0.00 0.15 0.81 -0.75 4.13 4.33 1vkdA1 VAL 275 HB 0.04 0.14 0.10 -0.04 2.12 2.36 1vkdA1 VAL 275 HG13 0.02 -0.01 -0.06 -0.04 0.97 0.88 1vkdA1 VAL 275 HG23 -0.00 -0.03 -0.13 -0.04 0.95 0.75 1vkdA1 GLY 276 H -0.01 0.30 0.08 -0.55 8.43 8.25 1vkdA1 GLY 276 HA2 0.01 -0.01 0.15 -0.51 4.01 3.64 1vkdA1 GLY 276 HA3 -0.00 0.20 0.71 -0.51 4.01 4.41 1vkdA1 PHE 277 H 0.02 0.19 0.04 -0.55 8.34 8.04 1vkdA1 PHE 277 HA -0.12 -0.02 0.34 -0.75 4.62 4.07 1vkdA1 PHE 277 HB2 -0.21 -0.06 0.11 -0.04 3.15 2.95 1vkdA1 PHE 277 HB3 -0.33 0.21 0.09 -0.04 3.06 2.98 1vkdA1 PHE 277 HD2 -0.23 -0.01 -0.02 -0.04 7.28 6.98 1vkdA1 PHE 277 HE2 -0.11 -0.03 -0.02 -0.04 7.38 7.18 1vkdA1 PHE 277 HZ -0.08 -0.02 -0.00 -0.04 7.32 7.18 1vkdA1 VAL 278 H -0.09 0.61 -0.25 -0.55 8.24 7.97 1vkdA1 VAL 278 HA -0.23 0.21 0.65 -0.75 4.13 4.00 1vkdA1 VAL 278 HB -0.17 -0.13 -0.17 -0.04 2.12 1.61 1vkdA1 VAL 278 HG13 -0.13 0.02 -0.17 -0.04 0.97 0.65 1vkdA1 VAL 278 HG23 -0.31 -0.01 -0.19 -0.04 0.95 0.40 1vkdA1 PRO 279 HA -0.01 -0.07 -0.05 -0.51 4.44 3.80 1vkdA1 PRO 279 HB2 -0.02 0.03 -0.09 -0.04 2.28 2.16 1vkdA1 PRO 279 HB3 -0.02 0.22 -0.02 -0.04 2.02 2.16 1vkdA1 PRO 279 HG2 -0.06 0.01 0.03 -0.04 2.03 1.97 1vkdA1 PRO 279 HG3 -0.05 -0.01 0.02 -0.04 2.03 1.95 1vkdA1 PRO 279 HD2 -0.11 0.08 0.08 -0.04 3.68 3.68 1vkdA1 PRO 279 HD3 -0.14 0.33 -0.21 -0.04 3.65 3.59 1vkdA1 ASN 280 H 0.02 0.22 0.30 -0.55 8.53 8.52 1vkdA1 ASN 280 HA 0.03 -0.05 0.34 -0.75 4.76 4.33 1vkdA1 ASN 280 HB2 0.06 0.33 -0.10 -0.04 2.88 3.12 1vkdA1 ASN 280 HB3 0.08 -0.10 0.30 -0.04 2.79 3.02 1vkdA1 ASN 280 HD21 0.01 -0.06 -0.07 -0.04 7.03 6.86 1vkdA1 ASN 280 HD22 0.02 0.09 -0.15 -0.04 7.74 7.67 1vkdA1 VAL 281 H 0.07 0.29 0.17 -0.55 8.24 8.21 1vkdA1 VAL 281 HA 0.20 0.15 0.93 -0.75 4.13 4.66 1vkdA1 VAL 281 HB -0.00 -0.17 0.07 -0.04 2.12 1.98 1vkdA1 VAL 281 HG13 -0.04 0.01 -0.23 -0.04 0.97 0.67 1vkdA1 VAL 281 HG23 -0.14 0.05 -0.33 -0.04 0.95 0.50 1vkdA1 VAL 282 H 0.23 0.60 0.11 -0.55 8.24 8.63 1vkdA1 VAL 282 HA 0.41 0.27 0.43 -0.75 4.13 4.49 1vkdA1 VAL 282 HB 0.04 -0.02 -0.13 -0.04 2.12 1.96 1vkdA1 VAL 282 HG13 0.12 -0.02 -0.14 -0.04 0.97 0.89 1vkdA1 VAL 282 HG23 -0.06 0.03 -0.15 -0.04 0.95 0.73 1vkdA1 PHE 283 H 0.50 0.51 0.07 -0.55 8.34 8.88 1vkdA1 PHE 283 HA 0.19 0.27 0.81 -0.75 4.62 5.15 1vkdA1 PHE 283 HB2 0.00 -0.05 -0.18 -0.04 3.15 2.88 1vkdA1 PHE 283 HB3 0.11 -0.10 0.16 -0.04 3.06 3.18 1vkdA1 PHE 283 HD2 -0.09 -0.07 -0.15 -0.04 7.28 6.93 1vkdA1 PHE 283 HE2 -0.25 0.01 -0.09 -0.04 7.38 7.01 1vkdA1 PHE 283 HZ 0.10 -0.01 -0.05 -0.04 7.32 7.31 1vkdA1 PRO 284 HA -0.12 0.09 0.51 -0.51 4.44 4.41 1vkdA1 PRO 284 HB2 -0.46 0.06 -0.07 -0.04 2.28 1.77 1vkdA1 PRO 284 HB3 -1.39 -0.04 -0.07 -0.04 2.02 0.48 1vkdA1 PRO 284 HG2 -0.28 0.08 -0.03 -0.04 2.03 1.77 1vkdA1 PRO 284 HG3 -0.55 0.01 -0.14 -0.04 2.03 1.32 1vkdA1 PRO 284 HD2 -0.33 0.13 0.14 -0.04 3.68 3.57 1vkdA1 PRO 284 HD3 0.06 0.22 -0.01 -0.04 3.65 3.87 1vkdA1 CYS 285 H 0.03 0.62 0.50 -0.55 8.50 9.09 1vkdA1 CYS 285 HA 0.06 0.26 0.89 -0.75 4.58 5.03 1vkdA1 CYS 285 HB2 0.06 0.01 0.10 -0.04 2.97 3.10 1vkdA1 CYS 285 HB3 0.02 0.03 -0.12 -0.04 2.97 2.87 1vkdA1 ALA 286 H 0.04 0.29 0.41 -0.55 8.40 8.59 1vkdA1 ALA 286 HA 0.03 0.13 0.94 -0.75 4.34 4.69 1vkdA1 ALA 286 HB3 0.02 0.06 0.18 -0.04 1.41 1.64 1vkdA1 ALA 287 H -0.05 0.30 0.31 -0.55 8.40 8.42 1vkdA1 ALA 287 HA 0.06 0.29 1.03 -0.75 4.34 4.97 1vkdA1 ALA 287 HB3 -0.07 0.01 0.04 -0.04 1.41 1.35 1vkdA1 LEU 288 H 0.14 0.68 0.38 -0.55 8.37 9.02 1vkdA1 LEU 288 HA 0.17 0.18 0.95 -0.75 4.35 4.90 1vkdA1 LEU 288 HB2 0.20 -0.03 0.14 -0.04 1.64 1.91 1vkdA1 LEU 288 HB3 0.24 -0.04 0.02 -0.04 1.64 1.82 1vkdA1 LEU 288 HG 0.33 0.01 -0.15 -0.04 1.64 1.79 1vkdA1 LEU 288 HD13 0.40 -0.01 -0.13 -0.04 0.93 1.14 1vkdA1 LEU 288 HD23 0.31 0.02 -0.02 -0.04 0.89 1.17 1vkdA1 CYS 289 H 0.13 0.25 0.13 -0.55 8.50 8.47 1vkdA1 CYS 289 HA 0.06 0.39 0.90 -0.75 4.58 5.18 1vkdA1 CYS 289 HB2 0.06 0.05 -0.13 -0.04 2.97 2.90 1vkdA1 CYS 289 HB3 0.08 -0.02 0.02 -0.04 2.97 3.01 1vkdA1 ASP 290 H 0.00 0.61 0.14 -0.55 8.40 8.60 1vkdA1 ASP 290 HA 0.04 0.13 0.80 -0.75 4.63 4.85 1vkdA1 ASP 290 HB2 0.01 0.24 0.13 -0.04 2.71 3.05 1vkdA1 ASP 290 HB3 -0.08 0.00 0.23 -0.04 2.70 2.81 1vkdA1 ALA 291 H 0.04 0.82 0.25 -0.55 8.40 8.96 1vkdA1 ALA 291 HA -0.01 0.04 0.29 -0.75 4.34 3.91 1vkdA1 ALA 291 HB3 0.00 0.00 -0.10 -0.04 1.41 1.28 1vkdA1 ASP 292 H -0.01 -0.08 -0.33 -0.55 8.40 7.43 1vkdA1 ASP 292 HA -0.03 0.15 0.39 -0.75 4.63 4.39 1vkdA1 ASP 292 HB2 -0.02 -0.12 0.06 -0.04 2.71 2.59 1vkdA1 ASP 292 HB3 -0.03 0.06 -0.03 -0.04 2.70 2.66 1vkdA1 THR 293 H -0.04 0.20 -0.08 -0.55 8.28 7.81 1vkdA1 THR 293 HA -0.03 0.28 0.98 -0.75 4.39 4.87 1vkdA1 THR 293 HB -0.05 0.02 0.08 -0.04 4.32 4.33 1vkdA1 THR 293 HG23 -0.07 -0.00 -0.13 -0.04 1.22 0.98 1vkdA1 GLY 294 H -0.02 0.63 0.13 -0.55 8.43 8.62 1vkdA1 GLY 294 HA2 0.02 0.06 0.27 -0.51 4.01 3.85 1vkdA1 GLY 294 HA3 0.08 0.06 0.61 -0.51 4.01 4.25 1vkdA1 ARG 295 H -0.15 -0.00 -0.20 -0.55 8.46 7.55 1vkdA1 ARG 295 HA -0.62 0.14 0.59 -0.75 4.34 3.69 1vkdA1 ARG 295 HB2 -0.47 -0.10 0.08 -0.04 1.90 1.37 1vkdA1 ARG 295 HB3 -1.06 0.12 -0.03 -0.04 1.80 0.79 1vkdA1 ARG 295 HG2 -2.07 0.03 -0.03 -0.04 1.67 -0.45 1vkdA1 ARG 295 HG3 -0.53 -0.05 -0.06 -0.04 1.67 0.99 1vkdA1 ARG 295 HD2 -2.30 0.05 -0.08 -0.04 3.22 0.85 1vkdA1 ARG 295 HD3 -1.14 -0.01 -0.05 -0.04 3.22 1.98 1vkdA1 VAL 296 H 0.06 0.70 0.51 -0.55 8.24 8.96 1vkdA1 VAL 296 HA 0.07 0.35 1.13 -0.75 4.13 4.92 1vkdA1 VAL 296 HB 0.04 -0.06 -0.01 -0.04 2.12 2.04 1vkdA1 VAL 296 HG13 0.02 0.01 -0.23 -0.04 0.97 0.72 1vkdA1 VAL 296 HG23 0.05 0.00 -0.17 -0.04 0.95 0.79 1vkdA1 ALA 297 H 0.11 0.61 0.33 -0.55 8.40 8.90 1vkdA1 ALA 297 HA 0.03 0.27 1.01 -0.75 4.34 4.90 1vkdA1 ALA 297 HB3 0.13 0.02 0.05 -0.04 1.41 1.58 1vkdA1 ILE 298 H -0.24 0.82 0.34 -0.55 8.25 8.62 1vkdA1 ILE 298 HA -0.03 0.29 1.13 -0.75 4.18 4.82 1vkdA1 ILE 298 HB -0.06 -0.09 0.08 -0.04 1.89 1.78 1vkdA1 ILE 298 HG12 -0.06 0.05 -0.09 -0.04 1.49 1.35 1vkdA1 ILE 298 HG13 -0.06 -0.06 -0.27 -0.04 1.21 0.78 1vkdA1 ILE 298 HG23 -0.24 0.01 -0.21 -0.04 0.93 0.45 1vkdA1 ILE 298 HD13 0.01 -0.01 -0.19 -0.04 0.88 0.66 1vkdA1 TYR 299 H 0.20 0.61 0.36 -0.55 8.29 8.91 1vkdA1 TYR 299 HA -0.04 0.22 0.97 -0.75 4.56 4.96 1vkdA1 TYR 299 HB2 -0.05 -0.01 0.28 -0.04 3.06 3.24 1vkdA1 TYR 299 HB3 -0.08 -0.01 0.03 -0.04 2.98 2.89 1vkdA1 TYR 299 HD2 -0.03 0.01 -0.10 -0.04 7.15 6.99 1vkdA1 TYR 299 HE2 0.18 0.04 -0.12 -0.04 6.85 6.91 1vkdA1 TYR 300 H -0.10 0.72 0.36 -0.55 8.29 8.72 1vkdA1 TYR 300 HA 0.07 0.23 0.89 -0.75 4.56 5.00 1vkdA1 TYR 300 HB2 0.13 -0.04 -0.39 -0.04 3.06 2.72 1vkdA1 TYR 300 HB3 -0.08 -0.01 -0.41 -0.04 2.98 2.44 1vkdA1 TYR 300 HD2 0.11 0.13 -0.32 -0.04 7.15 7.03 1vkdA1 TYR 300 HE2 0.10 -0.00 -0.41 -0.04 6.85 6.50 1vkdA1 GLY 301 H 0.35 0.70 0.35 -0.55 8.43 9.28 1vkdA1 GLY 301 HA2 0.18 0.26 1.00 -0.51 4.01 4.94 1vkdA1 GLY 301 HA3 0.28 0.13 0.50 -0.51 4.01 4.42 1vkdA1 ALA 302 H 0.18 0.61 0.35 -0.55 8.40 8.99 1vkdA1 ALA 302 HA 0.30 0.32 1.04 -0.75 4.34 5.25 1vkdA1 ALA 302 HB3 0.32 -0.02 -0.03 -0.04 1.41 1.64 1vkdA1 ALA 303 H 0.13 0.65 0.33 -0.55 8.40 8.96 1vkdA1 ALA 303 HA -0.00 0.30 0.30 -0.75 4.34 4.18 1vkdA1 ALA 303 HB3 0.05 -0.00 -0.38 -0.04 1.41 1.04 1vkdA1 ASP 304 H -0.06 0.07 -0.49 -0.55 8.40 7.38 1vkdA1 ASP 304 HA -0.66 0.01 0.14 -0.75 4.63 3.36 1vkdA1 ASP 304 HB2 -0.20 0.02 -0.21 -0.04 2.71 2.28 1vkdA1 ASP 304 HB3 -0.67 -0.01 0.14 -0.04 2.70 2.13 1vkdA1 THR 305 H -0.17 0.31 -0.10 -0.55 8.28 7.77 1vkdA1 THR 305 HA -0.37 0.12 0.86 -0.75 4.39 4.24 1vkdA1 THR 305 HB -0.50 0.20 0.09 -0.04 4.32 4.06 1vkdA1 THR 305 HG23 -0.53 -0.03 0.00 -0.04 1.22 0.61 1vkdA1 HIS 306 H 0.03 0.20 0.38 -0.55 8.41 8.48 1vkdA1 HIS 306 HA 0.03 0.20 1.24 -0.75 4.63 5.34 1vkdA1 HIS 306 HB2 0.01 -0.10 0.04 -0.04 3.26 3.17 1vkdA1 HIS 306 HB3 -0.05 0.10 0.18 -0.04 3.20 3.38 1vkdA1 HIS 306 HD2 -0.02 -0.04 -0.04 -0.04 6.97 6.83 1vkdA1 HIS 306 HE1 0.07 0.04 0.03 -0.04 7.75 7.85 1vkdA1 VAL 307 H 0.09 0.65 0.37 -0.55 8.24 8.79 1vkdA1 VAL 307 HA 0.02 0.24 0.90 -0.75 4.13 4.54 1vkdA1 VAL 307 HB 0.04 -0.06 0.06 -0.04 2.12 2.12 1vkdA1 VAL 307 HG13 0.09 -0.01 -0.19 -0.04 0.97 0.83 1vkdA1 VAL 307 HG23 0.06 0.03 -0.41 -0.04 0.95 0.59 1vkdA1 ALA 308 H -0.33 0.86 0.36 -0.55 8.40 8.74 1vkdA1 ALA 308 HA -0.25 -0.00 0.91 -0.75 4.34 4.24 1vkdA1 ALA 308 HB3 -0.71 0.02 0.00 -0.04 1.41 0.68 1vkdA1 LEU 309 H -0.18 0.11 0.23 -0.55 8.37 7.98 1vkdA1 LEU 309 HA -0.35 0.44 1.07 -0.75 4.35 4.76 1vkdA1 LEU 309 HB2 -0.29 -0.10 0.07 -0.04 1.64 1.27 1vkdA1 LEU 309 HB3 -0.93 0.02 -0.10 -0.04 1.64 0.60 1vkdA1 LEU 309 HG -0.50 -0.02 -0.23 -0.04 1.64 0.85 1vkdA1 LEU 309 HD13 -0.24 0.03 -0.12 -0.04 0.93 0.55 1vkdA1 LEU 309 HD23 -1.06 0.06 -0.21 -0.04 0.89 -0.35 1vkdA1 ALA 310 H -0.30 0.71 0.37 -0.55 8.40 8.64 1vkdA1 ALA 310 HA -0.43 0.15 0.78 -0.75 4.34 4.08 1vkdA1 ALA 310 HB3 -0.07 -0.00 -0.10 -0.04 1.41 1.20 1vkdA1 PHE 311 H -0.81 0.75 0.34 -0.55 8.34 8.07 1vkdA1 PHE 311 HA -0.39 0.39 1.14 -0.75 4.62 5.01 1vkdA1 PHE 311 HB2 -1.67 0.04 0.08 -0.04 3.15 1.55 1vkdA1 PHE 311 HB3 -1.28 0.01 0.15 -0.04 3.06 1.90 1vkdA1 PHE 311 HD2 -0.18 0.18 -0.04 -0.04 7.28 7.20 1vkdA1 PHE 311 HE2 -0.10 0.02 -0.27 -0.04 7.38 6.99 1vkdA1 PHE 311 HZ -0.57 -0.00 -0.29 -0.04 7.32 6.41 1vkdA1 GLY 312 H -0.02 0.57 0.44 -0.55 8.43 8.88 1vkdA1 GLY 312 HA2 -0.68 0.06 0.34 -0.51 4.01 3.22 1vkdA1 GLY 312 HA3 -0.22 0.20 0.59 -0.51 4.01 4.08 1vkdA1 TYR 313 H 0.35 0.26 0.23 -0.55 8.29 8.58 1vkdA1 TYR 313 HA 0.11 0.33 0.96 -0.75 4.56 5.21 1vkdA1 TYR 313 HB2 0.22 -0.01 0.18 -0.04 3.06 3.41 1vkdA1 TYR 313 HB3 0.11 -0.07 0.06 -0.04 2.98 3.04 1vkdA1 TYR 313 HD2 0.26 0.03 -0.11 -0.04 7.15 7.29 1vkdA1 TYR 313 HE2 0.20 0.01 -0.06 -0.04 6.85 6.96 1vkdA1 ILE 314 H 0.15 0.85 0.30 -0.55 8.25 8.99 1vkdA1 ILE 314 HA 0.10 0.06 0.24 -0.75 4.18 3.83 1vkdA1 ILE 314 HB 0.07 0.09 0.03 -0.04 1.89 2.03 1vkdA1 ILE 314 HG12 0.07 -0.01 -0.12 -0.04 1.49 1.39 1vkdA1 ILE 314 HG13 0.08 -0.04 0.03 -0.04 1.21 1.24 1vkdA1 ILE 314 HG23 0.05 0.02 0.03 -0.04 0.93 0.99 1vkdA1 ILE 314 HD13 0.07 0.02 -0.09 -0.04 0.88 0.84 1vkdA1 ASP 315 H 0.12 0.14 -0.15 -0.55 8.40 7.96 1vkdA1 ASP 315 HA 0.09 0.11 0.39 -0.75 4.63 4.46 1vkdA1 ASP 315 HB2 0.09 0.04 0.03 -0.04 2.71 2.83 1vkdA1 ASP 315 HB3 -0.03 0.06 0.05 -0.04 2.70 2.74 1vkdA1 GLU 316 H 0.19 0.13 -0.24 -0.55 8.60 8.14 1vkdA1 GLU 316 HA 0.15 0.08 0.50 -0.75 4.29 4.27 1vkdA1 GLU 316 HB2 0.27 0.07 0.18 -0.04 2.09 2.56 1vkdA1 GLU 316 HB3 0.21 0.06 0.05 -0.04 1.99 2.26 1vkdA1 GLU 316 HG2 0.15 0.03 0.01 -0.04 2.34 2.49 1vkdA1 GLU 316 HG3 0.17 -0.09 0.02 -0.04 2.34 2.39 1vkdA1 ILE 317 H 0.16 0.50 -0.09 -0.55 8.25 8.27 1vkdA1 ILE 317 HA 0.14 0.04 0.47 -0.75 4.18 4.08 1vkdA1 ILE 317 HB 0.11 0.07 0.07 -0.04 1.89 2.10 1vkdA1 ILE 317 HG12 0.04 -0.02 -0.12 -0.04 1.49 1.34 1vkdA1 ILE 317 HG13 0.10 0.06 -0.02 -0.04 1.21 1.31 1vkdA1 ILE 317 HG23 0.11 -0.00 -0.22 -0.04 0.93 0.78 1vkdA1 ILE 317 HD13 0.04 -0.01 -0.26 -0.04 0.88 0.60 1vkdA1 VAL 318 H 0.12 0.64 -0.12 -0.55 8.24 8.34 1vkdA1 VAL 318 HA 0.10 0.02 0.28 -0.75 4.13 3.78 1vkdA1 VAL 318 HB 0.08 0.06 0.12 -0.04 2.12 2.35 1vkdA1 VAL 318 HG13 0.03 -0.01 -0.16 -0.04 0.97 0.78 1vkdA1 VAL 318 HG23 0.09 0.01 -0.05 -0.04 0.95 0.96 1vkdA1 ASP 319 H 0.11 0.53 -0.24 -0.55 8.40 8.26 1vkdA1 ASP 319 HA 0.01 -0.02 0.39 -0.75 4.63 4.26 1vkdA1 ASP 319 HB2 0.10 0.11 0.16 -0.04 2.71 3.04 1vkdA1 ASP 319 HB3 0.13 0.07 0.18 -0.04 2.70 3.04 1vkdA1 PHE 320 H 0.25 0.53 -0.30 -0.55 8.34 8.27 1vkdA1 PHE 320 HA 0.04 -0.02 0.35 -0.75 4.62 4.24 1vkdA1 PHE 320 HB2 0.07 0.06 0.15 -0.04 3.15 3.39 1vkdA1 PHE 320 HB3 0.06 0.14 0.18 -0.04 3.06 3.40 1vkdA1 PHE 320 HD2 0.05 0.01 -0.09 -0.04 7.28 7.21 1vkdA1 PHE 320 HE2 0.03 0.06 -0.12 -0.04 7.38 7.30 1vkdA1 PHE 320 HZ 0.06 0.01 -0.06 -0.04 7.32 7.28 1vkdA1 VAL 321 H 0.21 0.61 -0.12 -0.55 8.24 8.40 1vkdA1 VAL 321 HA 0.07 -0.03 0.35 -0.75 4.13 3.77 1vkdA1 VAL 321 HB 0.09 0.12 0.01 -0.04 2.12 2.30 1vkdA1 VAL 321 HG13 0.18 -0.04 -0.37 -0.04 0.97 0.71 1vkdA1 VAL 321 HG23 0.22 0.07 -0.14 -0.04 0.95 1.06 1vkdA1 LYS 322 H -0.09 0.58 -0.19 -0.55 8.42 8.16 1vkdA1 LYS 322 HA -0.35 -0.02 0.31 -0.75 4.32 3.50 1vkdA1 LYS 322 HB2 -0.21 0.06 0.12 -0.04 1.87 1.81 1vkdA1 LYS 322 HB3 -0.44 -0.04 -0.01 -0.04 1.79 1.25 1vkdA1 LYS 322 HG2 -1.12 -0.06 -0.05 -0.04 1.46 0.19 1vkdA1 LYS 322 HG3 -0.29 0.20 -0.03 -0.04 1.46 1.30 1vkdA1 LYS 322 HD2 -0.82 -0.01 -0.03 -0.04 1.69 0.78 1vkdA1 LYS 322 HD3 -0.30 -0.01 -0.05 -0.04 1.68 1.28 1vkdA1 LYS 322 HE2 -0.13 -0.00 -0.07 -0.04 2.99 2.75 1vkdA1 LYS 322 HE3 -0.19 0.00 -0.03 -0.04 2.99 2.73 1vkdA1 ARG 323 H -0.09 0.72 0.01 -0.55 8.46 8.54 1vkdA1 ARG 323 HA -0.05 -0.00 0.43 -0.75 4.34 3.96 1vkdA1 ARG 323 HB2 -0.08 0.11 0.12 -0.04 1.90 2.01 1vkdA1 ARG 323 HB3 -0.07 -0.07 0.02 -0.04 1.80 1.64 1vkdA1 ARG 323 HG2 -0.02 -0.06 0.05 -0.04 1.67 1.59 1vkdA1 ARG 323 HG3 -0.03 0.03 0.08 -0.04 1.67 1.71 1vkdA1 ARG 323 HD2 0.04 0.02 -0.11 -0.04 3.22 3.13 1vkdA1 ARG 323 HD3 0.01 -0.04 -0.02 -0.04 3.22 3.14 1vkdA1 ASN 324 H -0.22 0.48 -0.37 -0.55 8.53 7.88 1vkdA1 ASN 324 HA -0.23 0.16 0.84 -0.75 4.76 4.77 1vkdA1 ASN 324 HB2 -0.55 0.12 0.12 -0.04 2.88 2.53 1vkdA1 ASN 324 HB3 -0.52 -0.21 0.25 -0.04 2.79 2.27 1vkdA1 ASN 324 HD21 -0.71 -0.08 -0.02 -0.04 7.03 6.18 1vkdA1 ASN 324 HD22 -1.47 0.39 0.08 -0.04 7.74 6.70 1vkdA1 SER 325 H -0.02 0.35 -0.40 -0.55 8.46 7.84 1vkdA1 SER 325 HA 0.05 0.46 0.40 -0.75 4.49 4.64 1vkdA1 SER 325 HB2 0.22 0.30 0.21 -0.04 3.95 4.64 1vkdA1 SER 325 HB3 0.14 -0.04 0.14 -0.04 3.93 4.13