============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 62 rings ring int. center anis. iso. TYR 10 0.840 6.282 -11.124 4.689 -99.200 -91.000 HIS 16 0.900 10.015 -23.309 3.749 -99.200 -91.000 TYR 21 0.840 18.205 -14.627 5.999 -99.200 -91.000 TRP 22 1.040 17.796 -19.876 10.155 -99.200 -91.000 TRP6 22 1.020 18.467 -21.276 11.941 -99.200 -91.000 TYR 24 0.840 22.179 -14.389 16.709 -99.200 -91.000 HIS 27 0.900 28.337 -12.982 9.839 -99.200 -91.000 TRP 31 1.040 37.137 -8.661 12.119 -99.200 -91.000 TRP6 31 1.020 35.865 -7.410 13.664 -99.200 -91.000 TYR 37 0.840 35.985 3.570 7.903 -99.200 -91.000 TYR 48 0.840 22.269 -2.850 25.548 -99.200 -91.000 PHE 52 1.000 32.871 8.217 19.032 -99.200 -91.000 PHE 111 1.000 25.500 1.484 11.106 -99.200 -91.000 HIS 113 0.900 26.202 12.357 7.985 -99.200 -91.000 PHE 119 1.000 10.154 10.761 12.173 -99.200 -91.000 TYR 123 0.840 7.503 12.716 16.284 -99.200 -91.000 TYR 129 0.840 2.142 14.654 -0.411 -99.200 -91.000 PHE 133 1.000 7.677 11.279 0.479 -99.200 -91.000 TYR 134 0.840 9.422 12.488 5.341 -99.200 -91.000 TYR 136 0.840 3.673 3.810 0.109 -99.200 -91.000 TYR 144 0.840 14.427 -5.919 2.079 -99.200 -91.000 HIS 146 0.900 7.575 -6.464 9.801 -99.200 -91.000 HIS 152 0.900 13.943 -1.324 14.393 -99.200 -91.000 HIS 158 0.900 17.846 8.492 18.533 -99.200 -91.000 HIS 164 0.900 11.220 17.748 5.627 -99.200 -91.000 HIS 166 0.900 19.316 15.839 -0.821 -99.200 -91.000 TRP 174 1.040 18.187 -2.026 11.260 -99.200 -91.000 TRP6 174 1.020 16.144 -3.061 10.636 -99.200 -91.000 PHE 179 1.000 18.211 -13.572 11.838 -99.200 -91.000 TYR 180 0.840 7.586 -15.249 13.668 -99.200 -91.000 HIS 181 0.900 14.248 -18.554 13.989 -99.200 -91.000 TYR 186 0.840 11.149 -14.274 19.185 -99.200 -91.000 TYR 194 0.840 7.069 7.759 26.845 -99.200 -91.000 PHE 195 1.000 7.399 5.543 20.486 -99.200 -91.000 TYR 204 0.840 1.236 -14.473 23.666 -99.200 -91.000 TYR 207 0.840 7.929 -10.228 21.036 -99.200 -91.000 TYR 209 0.840 7.646 -11.303 10.694 -99.200 -91.000 TRP 214 1.040 1.332 -0.607 20.442 -99.200 -91.000 TRP6 214 1.020 -1.006 -0.601 20.878 -99.200 -91.000 PHE 225 1.000 -5.326 11.693 17.191 -99.200 -91.000 PHE 230 1.000 -2.908 8.803 21.291 -99.200 -91.000 PHE 231 1.000 -1.751 4.576 23.296 -99.200 -91.000 HIS 232 0.900 3.983 11.578 29.099 -99.200 -91.000 HIS 234 0.900 3.260 6.063 36.899 -99.200 -91.000 TYR 237 0.840 4.554 -3.189 36.342 -99.200 -91.000 TYR 253 0.840 -9.828 -7.239 32.389 -99.200 -91.000 TYR 255 0.840 -3.609 -9.084 23.373 -99.200 -91.000 TYR 259 0.840 -3.630 -14.216 21.465 -99.200 -91.000 PHE 267 1.000 -0.968 -4.284 34.629 -99.200 -91.000 HIS 274 0.900 -10.011 3.466 32.623 -99.200 -91.000 TRP 279 1.040 -9.308 6.003 16.988 -99.200 -91.000 TRP6 279 1.020 -7.395 5.853 18.368 -99.200 -91.000 PHE 282 1.000 -7.647 10.345 22.205 -99.200 -91.000 HIS 284 0.900 -5.688 19.568 19.778 -99.200 -91.000 HIS 289 0.900 -2.692 21.184 10.755 -99.200 -91.000 PHE 298 1.000 -2.021 3.495 8.302 -99.200 -91.000 TYR 305 0.840 -6.276 -3.334 24.446 -99.200 -91.000 HIS 307 0.900 -0.304 -11.201 19.276 -99.200 -91.000 HIS 319 0.900 -6.366 3.028 5.522 -99.200 -91.000 TYR 321 0.840 -2.569 8.580 6.509 -99.200 -91.000 PHE 322 1.000 0.127 5.127 3.860 -99.200 -91.000 TYR 323 0.840 -6.846 4.573 -1.982 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3mb6A1 GLY 3 HA2 0.02 -0.08 0.24 -0.51 4.01 3.69 3mb6A1 GLY 3 HA3 0.02 -0.06 0.14 -0.51 4.01 3.60 3mb6A1 PRO 4 HA 0.11 0.30 0.76 -0.51 4.44 5.09 3mb6A1 PRO 4 HB2 0.31 0.05 -0.00 -0.04 2.28 2.60 3mb6A1 PRO 4 HB3 0.20 0.00 0.08 -0.04 2.02 2.26 3mb6A1 PRO 4 HG2 0.01 -0.08 0.05 -0.04 2.03 1.98 3mb6A1 PRO 4 HG3 0.05 -0.02 0.11 -0.04 2.03 2.13 3mb6A1 PRO 4 HD2 0.03 0.03 0.17 -0.04 3.68 3.86 3mb6A1 PRO 4 HD3 0.03 0.07 0.19 -0.04 3.65 3.90 3mb6A1 VAL 5 H 0.15 0.45 0.10 -0.55 8.24 8.39 3mb6A1 VAL 5 HA 0.09 0.06 0.56 -0.75 4.13 4.10 3mb6A1 VAL 5 HB 0.12 -0.11 0.21 -0.04 2.12 2.29 3mb6A1 VAL 5 HG13 0.05 0.04 0.01 -0.04 0.97 1.04 3mb6A1 VAL 5 HG23 0.01 0.03 -0.01 -0.04 0.95 0.94 3mb6A1 PRO 6 HA 0.18 0.05 0.57 -0.51 4.44 4.74 3mb6A1 PRO 6 HB2 0.10 -0.02 -0.04 -0.04 2.28 2.28 3mb6A1 PRO 6 HB3 0.06 0.04 0.11 -0.04 2.02 2.20 3mb6A1 PRO 6 HG2 0.08 -0.02 0.03 -0.04 2.03 2.09 3mb6A1 PRO 6 HG3 0.05 0.03 0.06 -0.04 2.03 2.13 3mb6A1 PRO 6 HD2 0.08 0.06 0.25 -0.04 3.68 4.02 3mb6A1 PRO 6 HD3 0.07 0.24 0.18 -0.04 3.65 4.11 3mb6A1 SER 7 H 0.20 0.23 0.23 -0.55 8.46 8.58 3mb6A1 SER 7 HA 0.29 0.14 0.73 -0.75 4.49 4.90 3mb6A1 SER 7 HB2 0.49 0.08 -0.16 -0.04 3.95 4.32 3mb6A1 SER 7 HB3 0.42 0.17 0.06 -0.04 3.93 4.54 3mb6A1 ARG 8 H 0.20 0.27 0.13 -0.55 8.46 8.51 3mb6A1 ARG 8 HA 0.25 0.09 0.78 -0.75 4.34 4.71 3mb6A1 ARG 8 HB2 0.13 0.01 -0.02 -0.04 1.90 1.99 3mb6A1 ARG 8 HB3 0.17 0.06 0.03 -0.04 1.80 2.02 3mb6A1 ARG 8 HG2 0.12 -0.04 -0.39 -0.04 1.67 1.32 3mb6A1 ARG 8 HG3 0.10 0.03 -0.09 -0.04 1.67 1.68 3mb6A1 ARG 8 HD2 0.12 -0.01 0.04 -0.04 3.22 3.34 3mb6A1 ARG 8 HD3 0.12 -0.03 0.12 -0.04 3.22 3.39 3mb6A1 ALA 9 H 0.22 0.13 0.09 -0.55 8.40 8.30 3mb6A1 ALA 9 HA 0.03 -0.02 0.49 -0.75 4.34 4.08 3mb6A1 ALA 9 HB3 -0.21 -0.01 0.09 -0.04 1.41 1.24 3mb6A1 ARG 10 H 0.06 0.08 0.19 -0.55 8.46 8.25 3mb6A1 ARG 10 HA 0.06 0.21 0.65 -0.75 4.34 4.50 3mb6A1 ARG 10 HB2 0.04 -0.02 0.12 -0.04 1.90 1.99 3mb6A1 ARG 10 HB3 0.03 0.02 0.15 -0.04 1.80 1.96 3mb6A1 ARG 10 HG2 0.07 0.07 -0.03 -0.04 1.67 1.73 3mb6A1 ARG 10 HG3 0.07 -0.03 0.09 -0.04 1.67 1.75 3mb6A1 ARG 10 HD2 0.04 -0.02 0.05 -0.04 3.22 3.24 3mb6A1 ARG 10 HD3 0.05 -0.01 0.03 -0.04 3.22 3.24 3mb6A1 VAL 11 H 0.04 0.06 -0.13 -0.55 8.24 7.66 3mb6A1 VAL 11 HA -0.13 0.23 0.76 -0.75 4.13 4.23 3mb6A1 VAL 11 HB -0.78 0.02 0.08 -0.04 2.12 1.40 3mb6A1 VAL 11 HG13 -0.15 0.01 -0.12 -0.04 0.97 0.67 3mb6A1 VAL 11 HG23 -0.11 -0.03 -0.06 -0.04 0.95 0.72 3mb6A1 TYR 12 H -0.24 0.20 0.11 -0.55 8.29 7.81 3mb6A1 TYR 12 HA 0.06 0.05 0.33 -0.75 4.56 4.24 3mb6A1 TYR 12 HB2 -0.20 0.06 -0.16 -0.04 3.06 2.72 3mb6A1 TYR 12 HB3 -0.02 0.09 0.20 -0.04 2.98 3.21 3mb6A1 TYR 12 HD2 -0.26 -0.01 -0.07 -0.04 7.15 6.77 3mb6A1 TYR 12 HE2 -0.06 -0.01 0.02 -0.04 6.85 6.75 3mb6A1 THR 13 H 0.17 0.08 -0.27 -0.55 8.28 7.72 3mb6A1 THR 13 HA 0.40 0.08 0.15 -0.75 4.39 4.26 3mb6A1 THR 13 HB 0.15 -0.03 0.03 -0.04 4.32 4.43 3mb6A1 THR 13 HG23 0.20 -0.01 -0.01 -0.04 1.22 1.35 3mb6A1 ASP 14 H 0.21 0.04 -0.14 -0.55 8.40 7.96 3mb6A1 ASP 14 HA 0.10 0.24 0.64 -0.75 4.63 4.85 3mb6A1 ASP 14 HB2 0.27 0.03 0.01 -0.04 2.71 2.97 3mb6A1 ASP 14 HB3 0.10 0.04 0.12 -0.04 2.70 2.92 3mb6A1 VAL 15 H 0.24 0.29 -0.37 -0.55 8.24 7.84 3mb6A1 VAL 15 HA 0.16 0.00 0.28 -0.75 4.13 3.82 3mb6A1 VAL 15 HB 0.19 0.00 0.07 -0.04 2.12 2.34 3mb6A1 VAL 15 HG13 0.01 0.02 -0.24 -0.04 0.97 0.72 3mb6A1 VAL 15 HG23 0.14 -0.09 0.05 -0.04 0.95 1.01 3mb6A1 ASN 16 H 0.08 0.21 -0.13 -0.55 8.53 8.15 3mb6A1 ASN 16 HA 0.19 0.14 0.44 -0.75 4.76 4.78 3mb6A1 ASN 16 HB2 -0.26 0.09 0.11 -0.04 2.88 2.78 3mb6A1 ASN 16 HB3 -0.32 -0.01 0.00 -0.04 2.79 2.42 3mb6A1 ASN 16 HD21 0.30 0.29 0.29 -0.04 7.03 7.86 3mb6A1 ASN 16 HD22 -0.23 0.43 0.12 -0.04 7.74 8.02 3mb6A1 THR 17 H -0.03 0.07 -0.23 -0.55 8.28 7.54 3mb6A1 THR 17 HA -0.09 0.07 0.45 -0.75 4.39 4.07 3mb6A1 THR 17 HB -0.17 0.01 0.12 -0.04 4.32 4.23 3mb6A1 THR 17 HG23 -0.09 -0.03 0.08 -0.04 1.22 1.14 3mb6A1 HIS 18 H 0.08 0.24 -0.39 -0.55 8.41 7.80 3mb6A1 HIS 18 HA 0.07 0.14 0.69 -0.75 4.63 4.78 3mb6A1 HIS 18 HB2 0.04 0.05 0.03 -0.04 3.26 3.34 3mb6A1 HIS 18 HB3 0.03 -0.04 0.14 -0.04 3.20 3.30 3mb6A1 HIS 18 HD2 0.05 0.07 -0.08 -0.04 6.97 6.97 3mb6A1 HIS 18 HE1 0.03 -0.01 -0.04 -0.04 7.75 7.69 3mb6A1 ARG 19 H 0.20 0.26 -0.34 -0.55 8.46 8.04 3mb6A1 ARG 19 HA 0.05 0.15 0.91 -0.75 4.34 4.70 3mb6A1 ARG 19 HB2 0.25 0.01 0.10 -0.04 1.90 2.22 3mb6A1 ARG 19 HB3 -0.03 -0.02 0.12 -0.04 1.80 1.82 3mb6A1 ARG 19 HG2 -0.11 0.01 -0.05 -0.04 1.67 1.49 3mb6A1 ARG 19 HG3 -0.09 0.18 -0.04 -0.04 1.67 1.68 3mb6A1 ARG 19 HD2 -1.20 0.00 -0.06 -0.04 3.22 1.93 3mb6A1 ARG 19 HD3 -1.17 -0.02 0.02 -0.04 3.22 2.01 3mb6A1 PRO 20 HA 0.03 0.10 0.56 -0.51 4.44 4.62 3mb6A1 PRO 20 HB2 -0.02 -0.13 0.00 -0.04 2.28 2.09 3mb6A1 PRO 20 HB3 -0.01 0.04 0.13 -0.04 2.02 2.13 3mb6A1 PRO 20 HG2 0.03 0.05 0.08 -0.04 2.03 2.15 3mb6A1 PRO 20 HG3 0.02 0.08 0.09 -0.04 2.03 2.18 3mb6A1 PRO 20 HD2 0.03 0.08 0.21 -0.04 3.68 3.96 3mb6A1 PRO 20 HD3 0.02 0.21 0.23 -0.04 3.65 4.06 3mb6A1 ARG 21 H -0.10 0.17 0.17 -0.55 8.46 8.15 3mb6A1 ARG 21 HA -0.95 0.12 0.40 -0.75 4.34 3.15 3mb6A1 ARG 21 HB2 -0.19 0.07 0.15 -0.04 1.90 1.89 3mb6A1 ARG 21 HB3 -0.22 -0.03 0.15 -0.04 1.80 1.65 3mb6A1 ARG 21 HG2 -0.26 0.02 -0.03 -0.04 1.67 1.36 3mb6A1 ARG 21 HG3 -0.59 -0.02 -0.27 -0.04 1.67 0.75 3mb6A1 ARG 21 HD2 -0.40 -0.03 -0.00 -0.04 3.22 2.76 3mb6A1 ARG 21 HD3 -0.92 0.01 0.06 -0.04 3.22 2.32 3mb6A1 GLU 22 H -0.22 0.07 -0.27 -0.55 8.60 7.64 3mb6A1 GLU 22 HA -0.28 0.09 0.23 -0.75 4.29 3.58 3mb6A1 GLU 22 HB2 -0.08 0.05 0.02 -0.04 2.09 2.04 3mb6A1 GLU 22 HB3 -0.12 -0.03 0.04 -0.04 1.99 1.84 3mb6A1 GLU 22 HG2 -0.02 0.07 -0.23 -0.04 2.34 2.11 3mb6A1 GLU 22 HG3 -0.02 0.04 -0.09 -0.04 2.34 2.22 3mb6A1 TYR 23 H -0.10 0.37 -0.44 -0.55 8.29 7.56 3mb6A1 TYR 23 HA -0.04 0.06 0.41 -0.75 4.56 4.23 3mb6A1 TYR 23 HB2 0.01 -0.06 0.08 -0.04 3.06 3.04 3mb6A1 TYR 23 HB3 0.05 0.12 0.03 -0.04 2.98 3.15 3mb6A1 TYR 23 HD2 0.21 -0.03 -0.10 -0.04 7.15 7.19 3mb6A1 TYR 23 HE2 0.20 0.07 0.01 -0.04 6.85 7.08 3mb6A1 TRP 24 H -0.69 0.26 -0.13 -0.55 7.97 6.87 3mb6A1 TRP 24 HA -1.44 0.21 0.84 -0.75 4.62 3.46 3mb6A1 TRP 24 HB2 -0.39 -0.08 0.06 -0.04 3.23 2.78 3mb6A1 TRP 24 HB3 -0.11 0.03 -0.05 -0.04 3.23 3.06 3mb6A1 TRP 24 HD1 0.19 -0.03 -0.02 -0.04 7.22 7.31 3mb6A1 TRP 24 HE1 0.05 0.20 -0.11 -0.04 10.20 10.30 3mb6A1 TRP 24 HE3 -0.14 -0.09 -0.49 -0.04 7.59 6.83 3mb6A1 TRP 24 HZ2 -0.03 0.02 -0.00 -0.04 7.44 7.38 3mb6A1 TRP 24 HZ3 -0.17 -0.07 -0.05 -0.04 7.13 6.81 3mb6A1 TRP 24 HH2 -0.10 -0.03 -0.01 -0.04 7.19 7.01 3mb6A1 ASP 25 H -0.83 0.53 -0.01 -0.55 8.40 7.54 3mb6A1 ASP 25 HA -0.17 0.03 0.62 -0.75 4.63 4.35 3mb6A1 ASP 25 HB2 -1.15 0.05 0.10 -0.04 2.71 1.67 3mb6A1 ASP 25 HB3 -0.54 0.04 0.06 -0.04 2.70 2.22 3mb6A1 TYR 26 H -0.09 0.45 0.00 -0.55 8.29 8.10 3mb6A1 TYR 26 HA -0.05 0.16 0.22 -0.75 4.56 4.13 3mb6A1 TYR 26 HB2 0.05 0.05 -0.17 -0.04 3.06 2.95 3mb6A1 TYR 26 HB3 0.10 0.12 -0.00 -0.04 2.98 3.16 3mb6A1 TYR 26 HD2 0.11 0.07 -0.16 -0.04 7.15 7.12 3mb6A1 TYR 26 HE2 0.15 0.01 0.02 -0.04 6.85 6.99 3mb6A1 GLU 27 H -0.63 0.09 -0.20 -0.55 8.60 7.32 3mb6A1 GLU 27 HA -0.05 0.04 0.39 -0.75 4.29 3.91 3mb6A1 GLU 27 HB2 -0.24 -0.00 0.02 -0.04 2.09 1.82 3mb6A1 GLU 27 HB3 -0.11 0.05 0.01 -0.04 1.99 1.89 3mb6A1 GLU 27 HG2 -0.12 -0.01 0.05 -0.04 2.34 2.22 3mb6A1 GLU 27 HG3 -0.78 -0.05 0.04 -0.04 2.34 1.50 3mb6A1 SER 28 H -0.13 0.23 -0.48 -0.55 8.46 7.55 3mb6A1 SER 28 HA -0.05 0.13 0.56 -0.75 4.49 4.37 3mb6A1 SER 28 HB2 -0.14 0.15 0.01 -0.04 3.95 3.94 3mb6A1 SER 28 HB3 -0.09 -0.03 0.08 -0.04 3.93 3.85 3mb6A1 HIS 29 H 0.09 0.39 -0.42 -0.55 8.41 7.92 3mb6A1 HIS 29 HA -0.06 0.01 0.33 -0.75 4.63 4.16 3mb6A1 HIS 29 HB2 -0.01 0.02 0.08 -0.04 3.26 3.31 3mb6A1 HIS 29 HB3 0.02 0.03 0.10 -0.04 3.20 3.30 3mb6A1 HIS 29 HD2 -0.07 -0.11 -0.23 -0.04 6.97 6.51 3mb6A1 HIS 29 HE1 -0.07 0.01 -0.05 -0.04 7.75 7.59 3mb6A1 VAL 30 H -0.44 0.15 0.14 -0.55 8.24 7.54 3mb6A1 VAL 30 HA -0.18 0.15 0.87 -0.75 4.13 4.22 3mb6A1 VAL 30 HB -0.20 -0.04 0.12 -0.04 2.12 1.96 3mb6A1 VAL 30 HG13 -0.07 0.01 -0.10 -0.04 0.97 0.77 3mb6A1 VAL 30 HG23 -0.09 0.02 -0.01 -0.04 0.95 0.83 3mb6A1 VAL 31 H -0.20 0.16 0.05 -0.55 8.24 7.70 3mb6A1 VAL 31 HA -0.39 0.04 0.36 -0.75 4.13 3.40 3mb6A1 VAL 31 HB -0.49 -0.01 0.04 -0.04 2.12 1.62 3mb6A1 VAL 31 HG13 -1.51 -0.02 -0.31 -0.04 0.97 -0.91 3mb6A1 VAL 31 HG23 -0.13 0.01 -0.08 -0.04 0.95 0.71 3mb6A1 GLU 32 H -0.31 0.15 0.16 -0.55 8.60 8.07 3mb6A1 GLU 32 HA -0.16 0.12 0.82 -0.75 4.29 4.31 3mb6A1 GLU 32 HB2 -0.12 0.05 0.11 -0.04 2.09 2.08 3mb6A1 GLU 32 HB3 -0.11 -0.03 0.08 -0.04 1.99 1.89 3mb6A1 GLU 32 HG2 -0.02 -0.00 -0.05 -0.04 2.34 2.23 3mb6A1 GLU 32 HG3 -0.02 0.01 0.07 -0.04 2.34 2.36 3mb6A1 TRP 33 H 0.13 0.17 0.13 -0.55 7.97 7.86 3mb6A1 TRP 33 HA 0.00 0.22 0.79 -0.75 4.62 4.89 3mb6A1 TRP 33 HB2 0.00 -0.01 0.13 -0.04 3.23 3.31 3mb6A1 TRP 33 HB3 0.01 -0.00 0.07 -0.04 3.23 3.27 3mb6A1 TRP 33 HD1 -0.01 0.02 0.03 -0.04 7.22 7.22 3mb6A1 TRP 33 HE1 -0.01 0.02 -0.04 -0.04 10.20 10.13 3mb6A1 TRP 33 HE3 0.00 -0.02 -0.35 -0.04 7.59 7.18 3mb6A1 TRP 33 HZ2 0.01 0.02 -0.08 -0.04 7.44 7.36 3mb6A1 TRP 33 HZ3 0.00 -0.01 -0.38 -0.04 7.13 6.70 3mb6A1 TRP 33 HH2 0.02 -0.01 -0.11 -0.04 7.19 7.05 3mb6A1 GLY 34 H 0.22 0.63 0.32 -0.55 8.43 9.05 3mb6A1 GLY 34 HA2 0.11 0.19 0.76 -0.51 4.01 4.56 3mb6A1 GLY 34 HA3 0.14 -0.05 0.35 -0.51 4.01 3.94 3mb6A1 ASN 35 H 0.10 0.17 0.10 -0.55 8.53 8.36 3mb6A1 ASN 35 HA 0.07 0.20 0.80 -0.75 4.76 5.06 3mb6A1 ASN 35 HB2 0.00 0.03 0.17 -0.04 2.88 3.04 3mb6A1 ASN 35 HB3 -0.01 -0.11 0.03 -0.04 2.79 2.66 3mb6A1 ASN 35 HD21 0.00 0.07 -0.01 -0.04 7.03 7.05 3mb6A1 ASN 35 HD22 -0.01 -0.04 -0.01 -0.04 7.74 7.64 3mb6A1 GLN 36 H 0.06 0.28 0.19 -0.55 8.47 8.46 3mb6A1 GLN 36 HA 0.21 0.04 0.30 -0.75 4.36 4.15 3mb6A1 GLN 36 HB2 0.05 0.01 0.07 -0.04 2.15 2.25 3mb6A1 GLN 36 HB3 0.06 0.02 0.12 -0.04 2.02 2.17 3mb6A1 GLN 36 HG2 -0.01 0.12 0.08 -0.04 2.40 2.55 3mb6A1 GLN 36 HG3 0.01 -0.14 0.13 -0.04 2.39 2.35 3mb6A1 GLN 36 HE21 -0.01 0.03 -0.04 -0.04 6.97 6.90 3mb6A1 GLN 36 HE22 -0.01 -0.01 -0.01 -0.04 7.69 7.62 3mb6A1 ASP 37 H 0.00 0.04 -0.30 -0.55 8.40 7.59 3mb6A1 ASP 37 HA -0.01 0.18 0.41 -0.75 4.63 4.45 3mb6A1 ASP 37 HB2 -0.03 0.05 0.04 -0.04 2.71 2.73 3mb6A1 ASP 37 HB3 -0.02 0.02 0.06 -0.04 2.70 2.72 3mb6A1 ASP 38 H -0.14 0.34 -0.35 -0.55 8.40 7.71 3mb6A1 ASP 38 HA -0.24 0.04 0.47 -0.75 4.63 4.14 3mb6A1 ASP 38 HB2 -0.85 0.16 0.05 -0.04 2.71 2.04 3mb6A1 ASP 38 HB3 -0.76 -0.14 0.07 -0.04 2.70 1.83 3mb6A1 TYR 39 H -0.06 0.46 -0.41 -0.55 8.29 7.73 3mb6A1 TYR 39 HA -0.00 0.27 1.01 -0.75 4.56 5.09 3mb6A1 TYR 39 HB2 -0.01 0.05 -0.01 -0.04 3.06 3.04 3mb6A1 TYR 39 HB3 0.00 -0.05 -0.18 -0.04 2.98 2.71 3mb6A1 TYR 39 HD2 0.01 0.05 -0.21 -0.04 7.15 6.97 3mb6A1 TYR 39 HE2 0.01 -0.02 -0.18 -0.04 6.85 6.63 3mb6A1 GLN 40 H 0.08 0.62 0.29 -0.55 8.47 8.92 3mb6A1 GLN 40 HA 0.02 0.15 0.92 -0.75 4.36 4.69 3mb6A1 GLN 40 HB2 0.01 0.04 -0.00 -0.04 2.15 2.16 3mb6A1 GLN 40 HB3 0.02 -0.04 0.16 -0.04 2.02 2.12 3mb6A1 GLN 40 HG2 0.02 0.11 -0.30 -0.04 2.40 2.19 3mb6A1 GLN 40 HG3 0.01 0.01 0.01 -0.04 2.39 2.37 3mb6A1 GLN 40 HE21 -0.00 -0.01 -0.03 -0.04 6.97 6.90 3mb6A1 GLN 40 HE22 -0.00 0.01 -0.03 -0.04 7.69 7.63 3mb6A1 LEU 41 H -0.02 0.16 0.06 -0.55 8.37 8.03 3mb6A1 LEU 41 HA 0.04 0.04 0.53 -0.75 4.35 4.21 3mb6A1 LEU 41 HB2 -0.09 0.03 0.03 -0.04 1.64 1.57 3mb6A1 LEU 41 HB3 -0.10 -0.00 -0.05 -0.04 1.64 1.45 3mb6A1 LEU 41 HG -0.14 0.03 -0.00 -0.04 1.64 1.49 3mb6A1 LEU 41 HD13 -0.68 -0.00 -0.05 -0.04 0.93 0.16 3mb6A1 LEU 41 HD23 -0.16 -0.01 -0.14 -0.04 0.89 0.53 3mb6A1 VAL 42 H 0.11 0.60 0.39 -0.55 8.24 8.79 3mb6A1 VAL 42 HA 0.05 0.19 0.84 -0.75 4.13 4.46 3mb6A1 VAL 42 HB 0.06 -0.01 -0.08 -0.04 2.12 2.04 3mb6A1 VAL 42 HG13 0.04 -0.01 -0.13 -0.04 0.97 0.83 3mb6A1 VAL 42 HG23 0.03 0.01 -0.19 -0.04 0.95 0.76 3mb6A1 ARG 43 H 0.17 0.36 0.26 -0.55 8.46 8.70 3mb6A1 ARG 43 HA 0.10 0.12 0.77 -0.75 4.34 4.58 3mb6A1 ARG 43 HB2 0.06 0.14 -0.15 -0.04 1.90 1.91 3mb6A1 ARG 43 HB3 0.07 -0.09 -0.06 -0.04 1.80 1.67 3mb6A1 ARG 43 HG2 0.05 -0.11 -0.25 -0.04 1.67 1.31 3mb6A1 ARG 43 HG3 0.04 0.13 -0.09 -0.04 1.67 1.72 3mb6A1 ARG 43 HD2 0.03 0.04 -0.02 -0.04 3.22 3.23 3mb6A1 ARG 43 HD3 0.04 0.03 -0.04 -0.04 3.22 3.21 3mb6A1 LYS 44 H 0.08 0.20 0.16 -0.55 8.42 8.30 3mb6A1 LYS 44 HA -0.38 0.07 0.91 -0.75 4.32 4.16 3mb6A1 LYS 44 HB2 -0.04 -0.01 0.09 -0.04 1.87 1.87 3mb6A1 LYS 44 HB3 -0.08 0.03 0.13 -0.04 1.79 1.83 3mb6A1 LYS 44 HG2 -0.28 -0.02 -0.20 -0.04 1.46 0.92 3mb6A1 LYS 44 HG3 -1.00 0.04 0.05 -0.04 1.46 0.51 3mb6A1 LYS 44 HD2 -0.24 -0.00 -0.05 -0.04 1.69 1.36 3mb6A1 LYS 44 HD3 -0.09 -0.01 -0.03 -0.04 1.68 1.51 3mb6A1 LYS 44 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.91 3mb6A1 LYS 44 HE3 -0.08 -0.00 -0.10 -0.04 2.99 2.77 3mb6A1 LEU 45 H -0.22 0.70 0.53 -0.55 8.37 8.84 3mb6A1 LEU 45 HA -0.02 0.18 0.74 -0.75 4.35 4.49 3mb6A1 LEU 45 HB2 -0.02 -0.01 -0.04 -0.04 1.64 1.53 3mb6A1 LEU 45 HB3 0.01 -0.00 -0.02 -0.04 1.64 1.59 3mb6A1 LEU 45 HG 0.04 -0.09 -0.08 -0.04 1.64 1.47 3mb6A1 LEU 45 HD13 0.09 -0.00 -0.17 -0.04 0.93 0.81 3mb6A1 LEU 45 HD23 0.05 0.02 -0.04 -0.04 0.89 0.88 3mb6A1 GLY 46 H -0.17 0.38 0.33 -0.55 8.43 8.43 3mb6A1 GLY 46 HA2 -0.06 0.16 0.57 -0.51 4.01 4.16 3mb6A1 GLY 46 HA3 -0.03 0.02 0.25 -0.51 4.01 3.74 3mb6A1 ARG 47 H -0.05 0.31 0.15 -0.55 8.46 8.32 3mb6A1 ARG 47 HA -0.04 0.15 0.94 -0.75 4.34 4.64 3mb6A1 ARG 47 HB2 -0.06 -0.02 0.04 -0.04 1.90 1.82 3mb6A1 ARG 47 HB3 -0.04 -0.03 0.15 -0.04 1.80 1.84 3mb6A1 ARG 47 HG2 -0.03 0.21 -0.13 -0.04 1.67 1.69 3mb6A1 ARG 47 HG3 -0.01 0.01 0.04 -0.04 1.67 1.66 3mb6A1 ARG 47 HD2 -0.02 -0.05 -0.02 -0.04 3.22 3.09 3mb6A1 ARG 47 HD3 -0.02 0.03 -0.05 -0.04 3.22 3.14 3mb6A1 GLY 48 H 0.01 0.46 0.17 -0.55 8.43 8.52 3mb6A1 GLY 48 HA2 -0.03 0.20 0.81 -0.51 4.01 4.48 3mb6A1 GLY 48 HA3 0.02 -0.09 0.36 -0.51 4.01 3.79 3mb6A1 LYS 49 H -0.01 0.12 0.13 -0.55 8.42 8.10 3mb6A1 LYS 49 HA -0.15 0.18 0.46 -0.75 4.32 4.05 3mb6A1 LYS 49 HB2 -0.18 -0.04 0.06 -0.04 1.87 1.68 3mb6A1 LYS 49 HB3 -0.44 0.05 0.08 -0.04 1.79 1.44 3mb6A1 LYS 49 HG2 -0.08 0.05 0.02 -0.04 1.46 1.41 3mb6A1 LYS 49 HG3 -0.03 -0.05 0.07 -0.04 1.46 1.41 3mb6A1 LYS 49 HD2 -0.02 -0.01 0.00 -0.04 1.69 1.63 3mb6A1 LYS 49 HD3 -0.11 0.04 0.02 -0.04 1.68 1.58 3mb6A1 LYS 49 HE2 -0.04 0.03 -0.00 -0.04 2.99 2.94 3mb6A1 LYS 49 HE3 -0.02 -0.04 -0.00 -0.04 2.99 2.89 3mb6A1 TYR 50 H 0.11 -0.08 -0.23 -0.55 8.29 7.54 3mb6A1 TYR 50 HA 0.03 0.28 0.81 -0.75 4.56 4.92 3mb6A1 TYR 50 HB2 0.02 -0.03 -0.02 -0.04 3.06 2.99 3mb6A1 TYR 50 HB3 0.03 -0.00 0.12 -0.04 2.98 3.09 3mb6A1 TYR 50 HD2 0.02 -0.11 0.02 -0.04 7.15 7.04 3mb6A1 TYR 50 HE2 0.01 -0.05 0.02 -0.04 6.85 6.79 3mb6A1 SER 51 H 0.08 0.10 -0.11 -0.55 8.46 7.98 3mb6A1 SER 51 HA 0.11 0.31 0.51 -0.75 4.49 4.66 3mb6A1 SER 51 HB2 0.13 0.09 -0.19 -0.04 3.95 3.94 3mb6A1 SER 51 HB3 0.13 0.05 -0.27 -0.04 3.93 3.80 3mb6A1 GLU 52 H 0.13 0.56 0.27 -0.55 8.60 9.01 3mb6A1 GLU 52 HA -0.03 0.18 0.99 -0.75 4.29 4.68 3mb6A1 GLU 52 HB2 0.26 -0.03 0.15 -0.04 2.09 2.44 3mb6A1 GLU 52 HB3 -0.13 0.03 0.09 -0.04 1.99 1.93 3mb6A1 GLU 52 HG2 0.01 0.05 0.00 -0.04 2.34 2.37 3mb6A1 GLU 52 HG3 0.09 0.03 -0.09 -0.04 2.34 2.32 3mb6A1 VAL 53 H -0.17 0.81 0.37 -0.55 8.24 8.69 3mb6A1 VAL 53 HA 0.13 0.30 1.07 -0.75 4.13 4.88 3mb6A1 VAL 53 HB -0.02 -0.06 0.08 -0.04 2.12 2.08 3mb6A1 VAL 53 HG13 0.06 0.00 -0.20 -0.04 0.97 0.79 3mb6A1 VAL 53 HG23 0.06 -0.02 -0.26 -0.04 0.95 0.70 3mb6A1 PHE 54 H 0.29 0.77 0.42 -0.55 8.34 9.26 3mb6A1 PHE 54 HA 0.05 0.08 1.27 -0.75 4.62 5.27 3mb6A1 PHE 54 HB2 0.05 -0.05 0.08 -0.04 3.15 3.18 3mb6A1 PHE 54 HB3 0.04 0.12 -0.01 -0.04 3.06 3.18 3mb6A1 PHE 54 HD2 0.04 0.07 -0.19 -0.04 7.28 7.17 3mb6A1 PHE 54 HE2 0.04 0.02 -0.09 -0.04 7.38 7.30 3mb6A1 PHE 54 HZ 0.03 0.03 -0.06 -0.04 7.32 7.28 3mb6A1 GLU 55 H 0.14 0.50 0.37 -0.55 8.60 9.06 3mb6A1 GLU 55 HA 0.12 0.20 0.98 -0.75 4.29 4.84 3mb6A1 GLU 55 HB2 0.08 -0.01 0.16 -0.04 2.09 2.29 3mb6A1 GLU 55 HB3 0.08 -0.06 0.21 -0.04 1.99 2.18 3mb6A1 GLU 55 HG2 0.00 0.05 -0.05 -0.04 2.34 2.31 3mb6A1 GLU 55 HG3 -0.06 0.02 0.14 -0.04 2.34 2.40 3mb6A1 ALA 56 H 0.07 0.68 0.37 -0.55 8.40 8.96 3mb6A1 ALA 56 HA 0.07 0.14 0.74 -0.75 4.34 4.53 3mb6A1 ALA 56 HB3 0.09 -0.02 -0.29 -0.04 1.41 1.15 3mb6A1 ILE 57 H 0.07 0.62 0.25 -0.55 8.25 8.64 3mb6A1 ILE 57 HA 0.05 0.19 0.82 -0.75 4.18 4.49 3mb6A1 ILE 57 HB 0.02 0.00 -0.11 -0.04 1.89 1.76 3mb6A1 ILE 57 HG12 0.01 -0.04 -0.46 -0.04 1.49 0.96 3mb6A1 ILE 57 HG13 0.02 0.05 -0.33 -0.04 1.21 0.91 3mb6A1 ILE 57 HG23 0.02 0.03 -0.00 -0.04 0.93 0.94 3mb6A1 ILE 57 HD13 0.01 0.00 -0.10 -0.04 0.88 0.75 3mb6A1 ASN 58 H 0.08 0.80 0.16 -0.55 8.53 9.03 3mb6A1 ASN 58 HA -0.03 0.29 0.83 -0.75 4.76 5.09 3mb6A1 ASN 58 HB2 0.25 0.03 -0.00 -0.04 2.88 3.13 3mb6A1 ASN 58 HB3 0.07 -0.06 0.20 -0.04 2.79 2.96 3mb6A1 ASN 58 HD21 0.06 0.04 -0.06 -0.04 7.03 7.03 3mb6A1 ASN 58 HD22 0.19 0.04 -0.07 -0.04 7.74 7.85 3mb6A1 ILE 59 H -0.12 0.80 0.29 -0.55 8.25 8.67 3mb6A1 ILE 59 HA -0.03 0.05 0.40 -0.75 4.18 3.85 3mb6A1 ILE 59 HB -0.07 0.06 0.05 -0.04 1.89 1.89 3mb6A1 ILE 59 HG12 -0.02 -0.02 -0.05 -0.04 1.49 1.36 3mb6A1 ILE 59 HG13 -0.03 -0.00 -0.08 -0.04 1.21 1.06 3mb6A1 ILE 59 HG23 -0.03 0.00 0.03 -0.04 0.93 0.90 3mb6A1 ILE 59 HD13 -0.03 0.03 -0.12 -0.04 0.88 0.71 3mb6A1 THR 60 H -0.11 0.08 -0.20 -0.55 8.28 7.50 3mb6A1 THR 60 HA -0.05 0.15 0.53 -0.75 4.39 4.27 3mb6A1 THR 60 HB -0.05 -0.01 -0.02 -0.04 4.32 4.20 3mb6A1 THR 60 HG23 -0.03 0.02 0.03 -0.04 1.22 1.19 3mb6A1 ASN 61 H -0.02 0.11 -0.23 -0.55 8.53 7.84 3mb6A1 ASN 61 HA -0.00 0.27 0.81 -0.75 4.76 5.08 3mb6A1 ASN 61 HB2 0.01 0.03 0.12 -0.04 2.88 3.00 3mb6A1 ASN 61 HB3 0.00 0.05 -0.12 -0.04 2.79 2.68 3mb6A1 ASN 61 HD21 0.05 -0.01 -0.05 -0.04 7.03 6.99 3mb6A1 ASN 61 HD22 0.02 0.06 -0.05 -0.04 7.74 7.73 3mb6A1 ASN 62 H -0.01 0.13 0.00 -0.55 8.53 8.11 3mb6A1 ASN 62 HA 0.00 0.06 0.27 -0.75 4.76 4.34 3mb6A1 ASN 62 HB2 0.00 0.10 -0.05 -0.04 2.88 2.90 3mb6A1 ASN 62 HB3 0.00 -0.04 0.21 -0.04 2.79 2.92 3mb6A1 ASN 62 HD21 -0.01 0.01 -0.04 -0.04 7.03 6.96 3mb6A1 ASN 62 HD22 -0.00 0.01 -0.12 -0.04 7.74 7.59 3mb6A1 GLU 63 H 0.02 0.02 -0.26 -0.55 8.60 7.84 3mb6A1 GLU 63 HA 0.02 0.16 0.83 -0.75 4.29 4.55 3mb6A1 GLU 63 HB2 0.05 -0.10 0.03 -0.04 2.09 2.03 3mb6A1 GLU 63 HB3 0.05 0.08 0.00 -0.04 1.99 2.07 3mb6A1 GLU 63 HG2 0.03 0.00 0.03 -0.04 2.34 2.36 3mb6A1 GLU 63 HG3 0.02 0.18 -0.13 -0.04 2.34 2.37 3mb6A1 LYS 64 H 0.00 0.13 0.19 -0.55 8.42 8.19 3mb6A1 LYS 64 HA -0.02 0.18 0.70 -0.75 4.32 4.43 3mb6A1 LYS 64 HB2 -0.16 -0.06 0.13 -0.04 1.87 1.74 3mb6A1 LYS 64 HB3 -0.36 0.03 0.09 -0.04 1.79 1.50 3mb6A1 LYS 64 HG2 -0.07 0.05 0.04 -0.04 1.46 1.44 3mb6A1 LYS 64 HG3 -0.05 0.02 0.10 -0.04 1.46 1.48 3mb6A1 LYS 64 HD2 -0.26 -0.06 0.02 -0.04 1.69 1.35 3mb6A1 LYS 64 HD3 -0.20 0.00 0.01 -0.04 1.68 1.46 3mb6A1 LYS 64 HE2 -0.03 0.03 -0.00 -0.04 2.99 2.95 3mb6A1 LYS 64 HE3 -0.02 0.02 0.02 -0.04 2.99 2.97 3mb6A1 VAL 65 H 0.01 0.66 0.35 -0.55 8.24 8.72 3mb6A1 VAL 65 HA 0.12 0.15 0.77 -0.75 4.13 4.42 3mb6A1 VAL 65 HB 0.11 0.03 -0.40 -0.04 2.12 1.83 3mb6A1 VAL 65 HG13 0.12 -0.02 -0.47 -0.04 0.97 0.56 3mb6A1 VAL 65 HG23 0.02 0.02 -0.10 -0.04 0.95 0.85 3mb6A1 VAL 66 H 0.15 0.67 0.20 -0.55 8.24 8.71 3mb6A1 VAL 66 HA 0.16 0.30 1.08 -0.75 4.13 4.91 3mb6A1 VAL 66 HB 0.23 0.05 0.03 -0.04 2.12 2.39 3mb6A1 VAL 66 HG13 0.17 -0.02 -0.21 -0.04 0.97 0.88 3mb6A1 VAL 66 HG23 0.23 -0.02 -0.17 -0.04 0.95 0.94 3mb6A1 VAL 67 H 0.18 0.79 0.29 -0.55 8.24 8.95 3mb6A1 VAL 67 HA 0.05 0.35 1.09 -0.75 4.13 4.87 3mb6A1 VAL 67 HB 0.12 -0.04 0.04 -0.04 2.12 2.20 3mb6A1 VAL 67 HG13 -0.00 -0.00 -0.29 -0.04 0.97 0.64 3mb6A1 VAL 67 HG23 -0.06 -0.00 -0.31 -0.04 0.95 0.53 3mb6A1 LYS 68 H 0.15 0.82 0.29 -0.55 8.42 9.13 3mb6A1 LYS 68 HA 0.21 0.25 1.01 -0.75 4.32 5.04 3mb6A1 LYS 68 HB2 0.34 -0.02 -0.05 -0.04 1.87 2.09 3mb6A1 LYS 68 HB3 0.39 -0.01 0.20 -0.04 1.79 2.33 3mb6A1 LYS 68 HG2 0.18 0.01 -0.27 -0.04 1.46 1.34 3mb6A1 LYS 68 HG3 0.16 -0.01 -0.18 -0.04 1.46 1.39 3mb6A1 LYS 68 HD2 0.15 -0.02 -0.09 -0.04 1.69 1.69 3mb6A1 LYS 68 HD3 0.37 0.01 -0.05 -0.04 1.68 1.97 3mb6A1 LYS 68 HE2 0.14 0.05 -0.12 -0.04 2.99 3.02 3mb6A1 LYS 68 HE3 0.11 -0.03 -0.15 -0.04 2.99 2.88 3mb6A1 ILE 69 H 0.24 0.73 0.31 -0.55 8.25 8.99 3mb6A1 ILE 69 HA 0.12 0.12 0.90 -0.75 4.18 4.57 3mb6A1 ILE 69 HB 0.24 -0.04 0.21 -0.04 1.89 2.26 3mb6A1 ILE 69 HG12 0.05 -0.00 -0.08 -0.04 1.49 1.42 3mb6A1 ILE 69 HG13 0.17 -0.02 -0.14 -0.04 1.21 1.18 3mb6A1 ILE 69 HG23 0.09 0.03 -0.10 -0.04 0.93 0.92 3mb6A1 ILE 69 HD13 -0.11 -0.02 -0.04 -0.04 0.88 0.67 3mb6A1 LEU 70 H 0.12 0.46 0.35 -0.55 8.37 8.76 3mb6A1 LEU 70 HA 0.12 0.01 0.52 -0.75 4.35 4.25 3mb6A1 LEU 70 HB2 0.11 0.09 0.15 -0.04 1.64 1.95 3mb6A1 LEU 70 HB3 0.11 -0.02 0.12 -0.04 1.64 1.80 3mb6A1 LEU 70 HG 0.11 0.04 0.06 -0.04 1.64 1.81 3mb6A1 LEU 70 HD13 0.08 -0.01 -0.01 -0.04 0.93 0.95 3mb6A1 LEU 70 HD23 0.11 -0.03 -0.06 -0.04 0.89 0.88 3mb6A1 LYS 71 H 0.13 0.38 0.37 -0.55 8.42 8.75 3mb6A1 LYS 71 HA 0.09 0.13 0.53 -0.75 4.32 4.32 3mb6A1 LYS 71 HB2 0.07 -0.00 0.08 -0.04 1.87 1.98 3mb6A1 LYS 71 HB3 0.08 0.03 -0.26 -0.04 1.79 1.61 3mb6A1 LYS 71 HG2 0.10 0.14 -0.42 -0.04 1.46 1.24 3mb6A1 LYS 71 HG3 0.06 -0.03 -0.24 -0.04 1.46 1.21 3mb6A1 LYS 71 HD2 0.04 0.01 -0.15 -0.04 1.69 1.55 3mb6A1 LYS 71 HD3 0.07 -0.07 -0.30 -0.04 1.68 1.34 3mb6A1 LYS 71 HE2 0.00 -0.08 -0.45 -0.04 2.99 2.42 3mb6A1 LYS 71 HE3 -0.01 0.01 -0.14 -0.04 2.99 2.81 3mb6A1 PRO 72 HA 0.42 -0.03 0.21 -0.51 4.44 4.54 3mb6A1 PRO 72 HB2 0.10 0.10 -0.04 -0.04 2.28 2.39 3mb6A1 PRO 72 HB3 0.11 -0.03 0.13 -0.04 2.02 2.19 3mb6A1 PRO 72 HG2 0.09 0.07 -0.06 -0.04 2.03 2.09 3mb6A1 PRO 72 HG3 0.06 -0.01 -0.01 -0.04 2.03 2.03 3mb6A1 PRO 72 HD2 0.11 0.15 -0.05 -0.04 3.68 3.85 3mb6A1 PRO 72 HD3 0.14 0.08 0.31 -0.04 3.65 4.14 3mb6A1 VAL 73 H 0.36 0.07 0.13 -0.55 8.24 8.25 3mb6A1 VAL 73 HA 0.10 0.19 0.51 -0.75 4.13 4.18 3mb6A1 VAL 73 HB 0.17 -0.05 0.05 -0.04 2.12 2.25 3mb6A1 VAL 73 HG13 0.06 0.01 0.06 -0.04 0.97 1.06 3mb6A1 VAL 73 HG23 0.02 0.01 0.07 -0.04 0.95 1.02 3mb6A1 LYS 74 H 0.18 0.03 -0.07 -0.55 8.42 8.00 3mb6A1 LYS 74 HA 0.07 0.16 0.85 -0.75 4.32 4.65 3mb6A1 LYS 74 HB2 0.00 -0.01 0.17 -0.04 1.87 1.99 3mb6A1 LYS 74 HB3 0.05 -0.05 0.07 -0.04 1.79 1.81 3mb6A1 LYS 74 HG2 0.06 0.07 0.03 -0.04 1.46 1.58 3mb6A1 LYS 74 HG3 0.11 -0.04 -0.04 -0.04 1.46 1.45 3mb6A1 LYS 74 HD2 0.01 -0.01 0.04 -0.04 1.69 1.68 3mb6A1 LYS 74 HD3 0.03 0.01 0.03 -0.04 1.68 1.71 3mb6A1 LYS 74 HE2 0.06 0.03 0.01 -0.04 2.99 3.05 3mb6A1 LYS 74 HE3 0.09 -0.00 0.01 -0.04 2.99 3.04 3mb6A1 LYS 75 H 0.07 0.26 0.11 -0.55 8.42 8.30 3mb6A1 LYS 75 HA 0.08 0.17 0.30 -0.75 4.32 4.11 3mb6A1 LYS 75 HB2 0.07 -0.02 0.12 -0.04 1.87 2.00 3mb6A1 LYS 75 HB3 0.08 0.01 0.03 -0.04 1.79 1.86 3mb6A1 LYS 75 HG2 0.07 0.04 0.01 -0.04 1.46 1.53 3mb6A1 LYS 75 HG3 0.07 0.11 -0.02 -0.04 1.46 1.58 3mb6A1 LYS 75 HD2 0.05 -0.01 0.05 -0.04 1.69 1.74 3mb6A1 LYS 75 HD3 0.06 -0.02 0.02 -0.04 1.68 1.69 3mb6A1 LYS 75 HE2 0.06 0.02 0.01 -0.04 2.99 3.03 3mb6A1 LYS 75 HE3 0.05 0.04 0.03 -0.04 2.99 3.07 3mb6A1 LYS 76 H 0.08 0.10 -0.16 -0.55 8.42 7.89 3mb6A1 LYS 76 HA 0.16 0.11 0.42 -0.75 4.32 4.26 3mb6A1 LYS 76 HB2 0.32 0.02 0.02 -0.04 1.87 2.19 3mb6A1 LYS 76 HB3 0.14 0.06 0.09 -0.04 1.79 2.04 3mb6A1 LYS 76 HG2 0.09 0.00 0.02 -0.04 1.46 1.54 3mb6A1 LYS 76 HG3 0.08 -0.07 -0.07 -0.04 1.46 1.36 3mb6A1 LYS 76 HD2 0.10 0.02 -0.02 -0.04 1.69 1.74 3mb6A1 LYS 76 HD3 0.18 0.02 -0.10 -0.04 1.68 1.74 3mb6A1 LYS 76 HE2 0.23 0.02 -0.01 -0.04 2.99 3.20 3mb6A1 LYS 76 HE3 0.14 -0.01 0.01 -0.04 2.99 3.09 3mb6A1 LYS 77 H 0.04 0.29 -0.40 -0.55 8.42 7.80 3mb6A1 LYS 77 HA -0.07 0.07 0.36 -0.75 4.32 3.93 3mb6A1 LYS 77 HB2 -0.05 0.20 0.09 -0.04 1.87 2.08 3mb6A1 LYS 77 HB3 -0.10 0.02 0.08 -0.04 1.79 1.75 3mb6A1 LYS 77 HG2 -0.10 0.11 0.07 -0.04 1.46 1.50 3mb6A1 LYS 77 HG3 -0.04 -0.12 0.03 -0.04 1.46 1.30 3mb6A1 LYS 77 HD2 -0.19 -0.02 0.05 -0.04 1.69 1.49 3mb6A1 LYS 77 HD3 -0.22 -0.06 0.09 -0.04 1.68 1.45 3mb6A1 LYS 77 HE2 -0.34 -0.04 0.04 -0.04 2.99 2.61 3mb6A1 LYS 77 HE3 -0.28 0.26 0.08 -0.04 2.99 3.01 3mb6A1 ILE 78 H 0.06 0.41 -0.42 -0.55 8.25 7.75 3mb6A1 ILE 78 HA 0.05 0.04 0.47 -0.75 4.18 3.98 3mb6A1 ILE 78 HB 0.10 0.15 0.18 -0.04 1.89 2.27 3mb6A1 ILE 78 HG12 0.08 -0.03 0.07 -0.04 1.49 1.57 3mb6A1 ILE 78 HG13 0.10 0.06 0.06 -0.04 1.21 1.39 3mb6A1 ILE 78 HG23 0.10 -0.01 -0.16 -0.04 0.93 0.83 3mb6A1 ILE 78 HD13 0.10 -0.01 -0.01 -0.04 0.88 0.92 3mb6A1 LYS 79 H 0.11 0.26 -0.03 -0.55 8.42 8.21 3mb6A1 LYS 79 HA 0.08 0.00 0.44 -0.75 4.32 4.09 3mb6A1 LYS 79 HB2 0.25 0.00 0.07 -0.04 1.87 2.15 3mb6A1 LYS 79 HB3 0.27 0.00 -0.04 -0.04 1.79 1.98 3mb6A1 LYS 79 HG2 0.16 0.00 0.00 -0.04 1.46 1.58 3mb6A1 LYS 79 HG3 0.13 0.00 0.02 -0.04 1.46 1.57 3mb6A1 LYS 79 HD2 0.12 -0.08 0.07 -0.04 1.69 1.76 3mb6A1 LYS 79 HD3 0.13 0.14 0.04 -0.04 1.68 1.96 3mb6A1 LYS 79 HE2 0.06 0.01 0.06 -0.04 2.99 3.08 3mb6A1 LYS 79 HE3 0.09 -0.13 0.03 -0.04 2.99 2.94 3mb6A1 ARG 80 H -0.05 0.39 -0.27 -0.55 8.46 7.97 3mb6A1 ARG 80 HA -0.50 0.04 0.43 -0.75 4.34 3.55 3mb6A1 ARG 80 HB2 -0.97 0.01 0.04 -0.04 1.90 0.94 3mb6A1 ARG 80 HB3 -0.27 0.05 0.11 -0.04 1.80 1.64 3mb6A1 ARG 80 HG2 -0.25 0.10 -0.16 -0.04 1.67 1.32 3mb6A1 ARG 80 HG3 -0.62 -0.08 0.04 -0.04 1.67 0.98 3mb6A1 ARG 80 HD2 -0.09 -0.03 0.07 -0.04 3.22 3.13 3mb6A1 ARG 80 HD3 -0.29 -0.10 -0.02 -0.04 3.22 2.76 3mb6A1 GLU 81 H -0.07 0.60 -0.13 -0.55 8.60 8.45 3mb6A1 GLU 81 HA -0.03 0.11 0.33 -0.75 4.29 3.94 3mb6A1 GLU 81 HB2 -0.01 0.08 0.07 -0.04 2.09 2.19 3mb6A1 GLU 81 HB3 0.02 0.07 0.10 -0.04 1.99 2.14 3mb6A1 GLU 81 HG2 0.11 0.00 -0.26 -0.04 2.34 2.15 3mb6A1 GLU 81 HG3 0.12 -0.05 -0.28 -0.04 2.34 2.09 3mb6A1 ILE 82 H -0.03 0.48 -0.16 -0.55 8.25 7.99 3mb6A1 ILE 82 HA -0.07 -0.01 0.42 -0.75 4.18 3.76 3mb6A1 ILE 82 HB -0.04 0.02 0.12 -0.04 1.89 1.95 3mb6A1 ILE 82 HG12 -0.09 -0.05 -0.01 -0.04 1.49 1.30 3mb6A1 ILE 82 HG13 -0.02 0.01 0.04 -0.04 1.21 1.20 3mb6A1 ILE 82 HG23 -0.10 -0.00 -0.17 -0.04 0.93 0.62 3mb6A1 ILE 82 HD13 -0.07 -0.02 -0.11 -0.04 0.88 0.64 3mb6A1 LYS 83 H -0.13 0.60 -0.19 -0.55 8.42 8.15 3mb6A1 LYS 83 HA -0.40 0.01 0.32 -0.75 4.32 3.50 3mb6A1 LYS 83 HB2 -0.19 0.03 0.13 -0.04 1.87 1.80 3mb6A1 LYS 83 HB3 0.07 0.03 0.14 -0.04 1.79 1.99 3mb6A1 LYS 83 HG2 -0.02 -0.06 -0.14 -0.04 1.46 1.21 3mb6A1 LYS 83 HG3 0.03 0.08 -0.10 -0.04 1.46 1.43 3mb6A1 LYS 83 HD2 -0.35 -0.10 0.07 -0.04 1.69 1.27 3mb6A1 LYS 83 HD3 -0.43 -0.06 -0.02 -0.04 1.68 1.13 3mb6A1 LYS 83 HE2 -0.13 0.33 0.02 -0.04 2.99 3.17 3mb6A1 LYS 83 HE3 -0.21 0.07 0.06 -0.04 2.99 2.87 3mb6A1 ILE 84 H -0.10 0.57 -0.13 -0.55 8.25 8.04 3mb6A1 ILE 84 HA -0.25 0.05 0.41 -0.75 4.18 3.64 3mb6A1 ILE 84 HB -0.13 0.09 0.11 -0.04 1.89 1.93 3mb6A1 ILE 84 HG12 -0.76 -0.02 -0.09 -0.04 1.49 0.58 3mb6A1 ILE 84 HG13 -0.28 0.04 0.02 -0.04 1.21 0.94 3mb6A1 ILE 84 HG23 -0.22 -0.03 -0.17 -0.04 0.93 0.47 3mb6A1 ILE 84 HD13 -0.30 -0.05 -0.31 -0.04 0.88 0.18 3mb6A1 LEU 85 H -0.14 0.59 -0.17 -0.55 8.37 8.11 3mb6A1 LEU 85 HA -0.36 -0.00 0.34 -0.75 4.35 3.57 3mb6A1 LEU 85 HB2 -0.07 0.14 0.15 -0.04 1.64 1.82 3mb6A1 LEU 85 HB3 -0.06 -0.09 0.01 -0.04 1.64 1.46 3mb6A1 LEU 85 HG -0.01 0.05 0.02 -0.04 1.64 1.66 3mb6A1 LEU 85 HD13 0.22 -0.05 -0.12 -0.04 0.93 0.94 3mb6A1 LEU 85 HD23 0.01 -0.04 -0.05 -0.04 0.89 0.76 3mb6A1 GLU 86 H -0.15 0.52 -0.17 -0.55 8.60 8.26 3mb6A1 GLU 86 HA -0.08 0.01 0.54 -0.75 4.29 4.01 3mb6A1 GLU 86 HB2 -0.15 0.10 0.16 -0.04 2.09 2.15 3mb6A1 GLU 86 HB3 -0.06 -0.03 0.04 -0.04 1.99 1.89 3mb6A1 GLU 86 HG2 -0.07 -0.03 0.01 -0.04 2.34 2.21 3mb6A1 GLU 86 HG3 -0.11 0.08 0.03 -0.04 2.34 2.30 3mb6A1 ASN 87 H -0.15 0.65 -0.02 -0.55 8.53 8.47 3mb6A1 ASN 87 HA 0.01 -0.00 0.43 -0.75 4.76 4.43 3mb6A1 ASN 87 HB2 -0.19 0.07 0.19 -0.04 2.88 2.91 3mb6A1 ASN 87 HB3 -0.05 -0.06 0.03 -0.04 2.79 2.67 3mb6A1 ASN 87 HD21 -0.51 0.43 0.10 -0.04 7.03 7.00 3mb6A1 ASN 87 HD22 -0.28 -0.11 -0.03 -0.04 7.74 7.28 3mb6A1 LEU 88 H -0.18 0.42 -0.25 -0.55 8.37 7.81 3mb6A1 LEU 88 HA 0.10 0.13 0.59 -0.75 4.35 4.42 3mb6A1 LEU 88 HB2 -0.46 0.03 -0.00 -0.04 1.64 1.17 3mb6A1 LEU 88 HB3 -0.18 -0.12 0.06 -0.04 1.64 1.37 3mb6A1 LEU 88 HG -0.34 0.21 0.00 -0.04 1.64 1.48 3mb6A1 LEU 88 HD13 -1.00 -0.05 -0.10 -0.04 0.93 -0.26 3mb6A1 LEU 88 HD23 -0.19 -0.00 -0.12 -0.04 0.89 0.54 3mb6A1 ARG 89 H -0.07 0.31 -0.35 -0.55 8.46 7.79 3mb6A1 ARG 89 HA -0.08 -0.07 0.38 -0.75 4.34 3.82 3mb6A1 ARG 89 HB2 -0.06 0.12 0.25 -0.04 1.90 2.17 3mb6A1 ARG 89 HB3 -0.03 0.08 0.15 -0.04 1.80 1.96 3mb6A1 ARG 89 HG2 -0.03 -0.02 -0.10 -0.04 1.67 1.48 3mb6A1 ARG 89 HG3 -0.04 -0.15 0.09 -0.04 1.67 1.54 3mb6A1 ARG 89 HD2 -0.03 -0.03 0.02 -0.04 3.22 3.15 3mb6A1 ARG 89 HD3 -0.04 -0.03 0.10 -0.04 3.22 3.21 3mb6A1 GLY 90 H -0.07 0.09 0.16 -0.55 8.43 8.06 3mb6A1 GLY 90 HA2 -0.08 -0.07 0.38 -0.51 4.01 3.73 3mb6A1 GLY 90 HA3 -0.07 0.12 0.65 -0.51 4.01 4.21 3mb6A1 GLY 91 H -0.20 0.55 -0.28 -0.55 8.43 7.96 3mb6A1 GLY 91 HA2 -0.90 0.05 0.48 -0.51 4.01 3.12 3mb6A1 GLY 91 HA3 -1.09 0.05 0.28 -0.51 4.01 2.74 3mb6A1 PRO 92 HA -0.14 0.03 0.45 -0.51 4.44 4.26 3mb6A1 PRO 92 HB2 -0.12 -0.02 -0.05 -0.04 2.28 2.05 3mb6A1 PRO 92 HB3 -0.13 0.03 0.10 -0.04 2.02 1.99 3mb6A1 PRO 92 HG2 -0.14 0.11 0.07 -0.04 2.03 2.03 3mb6A1 PRO 92 HG3 -0.15 0.03 0.10 -0.04 2.03 1.96 3mb6A1 PRO 92 HD2 -1.06 0.07 0.21 -0.04 3.68 2.86 3mb6A1 PRO 92 HD3 -0.50 0.17 0.21 -0.04 3.65 3.49 3mb6A1 ASN 93 H -0.07 0.17 0.22 -0.55 8.53 8.30 3mb6A1 ASN 93 HA -0.03 0.10 0.40 -0.75 4.76 4.48 3mb6A1 ASN 93 HB2 -0.06 0.12 -0.26 -0.04 2.88 2.64 3mb6A1 ASN 93 HB3 -0.04 -0.11 0.08 -0.04 2.79 2.68 3mb6A1 ASN 93 HD21 -0.08 -0.04 0.04 -0.04 7.03 6.91 3mb6A1 ASN 93 HD22 -0.09 0.40 0.07 -0.04 7.74 8.07 3mb6A1 ILE 94 H -0.06 0.40 -0.44 -0.55 8.25 7.60 3mb6A1 ILE 94 HA 0.17 0.07 0.85 -0.75 4.18 4.52 3mb6A1 ILE 94 HB -0.11 0.05 -0.04 -0.04 1.89 1.76 3mb6A1 ILE 94 HG12 -0.08 0.04 -0.43 -0.04 1.49 0.98 3mb6A1 ILE 94 HG13 0.00 0.05 -0.06 -0.04 1.21 1.16 3mb6A1 ILE 94 HG23 -0.34 0.05 -0.13 -0.04 0.93 0.48 3mb6A1 ILE 94 HD13 0.19 -0.01 -0.07 -0.04 0.88 0.95 3mb6A1 ILE 95 H 0.21 0.40 0.12 -0.55 8.25 8.43 3mb6A1 ILE 95 HA 0.04 -0.00 0.41 -0.75 4.18 3.87 3mb6A1 ILE 95 HB 0.05 0.05 -0.08 -0.04 1.89 1.86 3mb6A1 ILE 95 HG12 -0.28 -0.09 -0.10 -0.04 1.49 0.99 3mb6A1 ILE 95 HG13 0.14 0.06 -0.13 -0.04 1.21 1.23 3mb6A1 ILE 95 HG23 0.15 -0.02 -0.04 -0.04 0.93 0.98 3mb6A1 ILE 95 HD13 -0.01 0.04 -0.11 -0.04 0.88 0.75 3mb6A1 THR 96 H 0.08 0.09 0.14 -0.55 8.28 8.04 3mb6A1 THR 96 HA 0.01 0.17 0.67 -0.75 4.39 4.48 3mb6A1 THR 96 HB 0.05 -0.14 0.17 -0.04 4.32 4.36 3mb6A1 THR 96 HG23 0.00 0.02 -0.17 -0.04 1.22 1.03 3mb6A1 LEU 97 H 0.02 0.28 0.12 -0.55 8.37 8.24 3mb6A1 LEU 97 HA -0.18 0.03 0.68 -0.75 4.35 4.13 3mb6A1 LEU 97 HB2 -0.03 -0.02 0.04 -0.04 1.64 1.58 3mb6A1 LEU 97 HB3 -0.08 0.07 0.08 -0.04 1.64 1.68 3mb6A1 LEU 97 HG -0.18 -0.00 -0.27 -0.04 1.64 1.15 3mb6A1 LEU 97 HD13 -0.49 0.01 0.01 -0.04 0.93 0.42 3mb6A1 LEU 97 HD23 -0.12 0.00 -0.07 -0.04 0.89 0.66 3mb6A1 ALA 98 H -0.16 0.76 0.52 -0.55 8.40 8.98 3mb6A1 ALA 98 HA -0.02 0.14 0.60 -0.75 4.34 4.31 3mb6A1 ALA 98 HB3 0.00 -0.03 -0.07 -0.04 1.41 1.27 3mb6A1 ASP 99 H -0.19 0.38 0.26 -0.55 8.40 8.30 3mb6A1 ASP 99 HA -0.04 0.16 0.48 -0.75 4.63 4.48 3mb6A1 ASP 99 HB2 0.06 0.07 -0.43 -0.04 2.71 2.37 3mb6A1 ASP 99 HB3 -0.11 -0.07 -0.16 -0.04 2.70 2.32 3mb6A1 ILE 100 H -0.02 0.26 0.14 -0.55 8.25 8.08 3mb6A1 ILE 100 HA -0.08 0.23 0.88 -0.75 4.18 4.46 3mb6A1 ILE 100 HB -0.25 0.17 0.18 -0.04 1.89 1.94 3mb6A1 ILE 100 HG12 -0.17 -0.01 -0.05 -0.04 1.49 1.22 3mb6A1 ILE 100 HG13 -0.15 -0.11 -0.50 -0.04 1.21 0.41 3mb6A1 ILE 100 HG23 -0.28 -0.02 -0.15 -0.04 0.93 0.44 3mb6A1 ILE 100 HD13 -0.20 0.03 -0.04 -0.04 0.88 0.62 3mb6A1 VAL 101 H 0.11 0.67 0.25 -0.55 8.24 8.72 3mb6A1 VAL 101 HA 0.42 0.19 0.87 -0.75 4.13 4.86 3mb6A1 VAL 101 HB 0.16 -0.00 -0.09 -0.04 2.12 2.15 3mb6A1 VAL 101 HG13 0.24 -0.00 -0.56 -0.04 0.97 0.61 3mb6A1 VAL 101 HG23 0.07 0.03 -0.21 -0.04 0.95 0.80 3mb6A1 LYS 102 H 0.05 0.18 0.09 -0.55 8.42 8.19 3mb6A1 LYS 102 HA -0.05 0.17 0.61 -0.75 4.32 4.29 3mb6A1 LYS 102 HB2 -0.39 -0.04 0.10 -0.04 1.87 1.51 3mb6A1 LYS 102 HB3 -0.24 0.04 -0.15 -0.04 1.79 1.40 3mb6A1 LYS 102 HG2 -0.47 0.07 -0.17 -0.04 1.46 0.86 3mb6A1 LYS 102 HG3 -0.85 -0.01 -0.20 -0.04 1.46 0.35 3mb6A1 LYS 102 HD2 -1.09 0.05 -0.07 -0.04 1.69 0.54 3mb6A1 LYS 102 HD3 -3.21 -0.02 -0.10 -0.04 1.68 -1.69 3mb6A1 LYS 102 HE2 -0.47 -0.06 0.00 -0.04 2.99 2.42 3mb6A1 LYS 102 HE3 -0.52 0.03 -0.03 -0.04 2.99 2.43 3mb6A1 ASP 103 H 0.02 0.71 0.18 -0.55 8.40 8.76 3mb6A1 ASP 103 HA -0.01 0.14 0.56 -0.75 4.63 4.57 3mb6A1 ASP 103 HB2 0.01 0.07 0.04 -0.04 2.71 2.79 3mb6A1 ASP 103 HB3 0.01 -0.10 0.12 -0.04 2.70 2.68 3mb6A1 PRO 104 HA -0.05 0.13 0.31 -0.51 4.44 4.33 3mb6A1 PRO 104 HB2 -0.03 0.06 -0.02 -0.04 2.28 2.26 3mb6A1 PRO 104 HB3 -0.03 0.04 0.09 -0.04 2.02 2.08 3mb6A1 PRO 104 HG2 -0.03 -0.02 0.09 -0.04 2.03 2.03 3mb6A1 PRO 104 HG3 -0.02 0.08 0.07 -0.04 2.03 2.12 3mb6A1 PRO 104 HD2 -0.03 0.03 0.23 -0.04 3.68 3.88 3mb6A1 PRO 104 HD3 -0.02 0.23 0.24 -0.04 3.65 4.07 3mb6A1 VAL 105 H -0.03 0.02 -0.20 -0.55 8.24 7.49 3mb6A1 VAL 105 HA -0.01 0.20 0.50 -0.75 4.13 4.06 3mb6A1 VAL 105 HB -0.02 -0.10 0.09 -0.04 2.12 2.05 3mb6A1 VAL 105 HG13 0.01 0.02 -0.14 -0.04 0.97 0.82 3mb6A1 VAL 105 HG23 -0.02 0.01 -0.02 -0.04 0.95 0.88 3mb6A1 SER 106 H -0.00 -0.01 -0.05 -0.55 8.46 7.85 3mb6A1 SER 106 HA 0.02 0.15 0.35 -0.75 4.49 4.25 3mb6A1 SER 106 HB2 0.05 0.12 0.05 -0.04 3.95 4.12 3mb6A1 SER 106 HB3 0.04 -0.04 0.06 -0.04 3.93 3.95 3mb6A1 ARG 107 H -0.01 0.17 -0.51 -0.55 8.46 7.55 3mb6A1 ARG 107 HA -0.05 0.00 0.17 -0.75 4.34 3.71 3mb6A1 ARG 107 HB2 -0.01 0.00 -0.28 -0.04 1.90 1.57 3mb6A1 ARG 107 HB3 -0.02 0.00 0.22 -0.04 1.80 1.95 3mb6A1 ARG 107 HG2 -0.06 -0.07 0.02 -0.04 1.67 1.52 3mb6A1 ARG 107 HG3 -0.05 0.08 -0.03 -0.04 1.67 1.64 3mb6A1 ARG 107 HD2 -0.03 -0.06 0.00 -0.04 3.22 3.08 3mb6A1 ARG 107 HD3 -0.02 0.08 -0.03 -0.04 3.22 3.21 3mb6A1 THR 108 H 0.01 -0.00 -0.20 -0.55 8.28 7.54 3mb6A1 THR 108 HA 0.05 0.23 0.84 -0.75 4.39 4.76 3mb6A1 THR 108 HB 0.09 0.02 0.06 -0.04 4.32 4.45 3mb6A1 THR 108 HG23 0.05 0.06 -0.20 -0.04 1.22 1.09 3mb6A1 PRO 109 HA 0.42 0.16 0.55 -0.51 4.44 5.05 3mb6A1 PRO 109 HB2 0.17 -0.04 0.00 -0.04 2.28 2.37 3mb6A1 PRO 109 HB3 0.34 0.03 0.00 -0.04 2.02 2.36 3mb6A1 PRO 109 HG2 0.23 0.01 0.04 -0.04 2.03 2.26 3mb6A1 PRO 109 HG3 0.58 0.07 0.02 -0.04 2.03 2.65 3mb6A1 PRO 109 HD2 0.15 0.10 0.16 -0.04 3.68 4.05 3mb6A1 PRO 109 HD3 0.16 0.19 0.20 -0.04 3.65 4.16 3mb6A1 ALA 110 H 0.21 0.87 0.43 -0.55 8.40 9.36 3mb6A1 ALA 110 HA 0.08 0.21 1.02 -0.75 4.34 4.91 3mb6A1 ALA 110 HB3 0.04 -0.03 -0.06 -0.04 1.41 1.32 3mb6A1 LEU 111 H 0.03 0.66 0.32 -0.55 8.37 8.83 3mb6A1 LEU 111 HA -0.21 0.21 0.95 -0.75 4.35 4.54 3mb6A1 LEU 111 HB2 -0.10 -0.09 0.13 -0.04 1.64 1.54 3mb6A1 LEU 111 HB3 -0.58 0.05 0.04 -0.04 1.64 1.11 3mb6A1 LEU 111 HG 0.04 0.03 0.02 -0.04 1.64 1.69 3mb6A1 LEU 111 HD13 0.15 -0.01 -0.06 -0.04 0.93 0.97 3mb6A1 LEU 111 HD23 -0.07 0.02 -0.11 -0.04 0.89 0.69 3mb6A1 VAL 112 H -0.38 0.73 0.34 -0.55 8.24 8.38 3mb6A1 VAL 112 HA -0.24 0.30 0.99 -0.75 4.13 4.43 3mb6A1 VAL 112 HB -0.32 -0.10 0.08 -0.04 2.12 1.75 3mb6A1 VAL 112 HG13 -0.40 0.00 -0.24 -0.04 0.97 0.29 3mb6A1 VAL 112 HG23 -0.63 0.01 -0.29 -0.04 0.95 0.00 3mb6A1 PHE 113 H 0.06 0.72 0.36 -0.55 8.34 8.93 3mb6A1 PHE 113 HA -0.00 0.21 1.09 -0.75 4.62 5.16 3mb6A1 PHE 113 HB2 0.03 -0.03 0.04 -0.04 3.15 3.15 3mb6A1 PHE 113 HB3 0.02 0.06 0.04 -0.04 3.06 3.14 3mb6A1 PHE 113 HD2 0.02 0.10 -0.26 -0.04 7.28 7.10 3mb6A1 PHE 113 HE2 0.04 0.01 -0.12 -0.04 7.38 7.27 3mb6A1 PHE 113 HZ 0.05 -0.03 -0.09 -0.04 7.32 7.22 3mb6A1 GLU 114 H 0.15 0.35 0.22 -0.55 8.60 8.78 3mb6A1 GLU 114 HA 0.11 0.06 0.58 -0.75 4.29 4.28 3mb6A1 GLU 114 HB2 0.06 0.09 0.02 -0.04 2.09 2.23 3mb6A1 GLU 114 HB3 0.07 0.04 0.14 -0.04 1.99 2.20 3mb6A1 GLU 114 HG2 0.11 0.10 0.21 -0.04 2.34 2.72 3mb6A1 GLU 114 HG3 0.08 -0.05 -0.10 -0.04 2.34 2.23 3mb6A1 HIS 115 H 0.17 0.21 0.17 -0.55 8.41 8.42 3mb6A1 HIS 115 HA 0.05 0.06 0.47 -0.75 4.63 4.46 3mb6A1 HIS 115 HB2 0.05 0.11 -0.28 -0.04 3.26 3.11 3mb6A1 HIS 115 HB3 0.04 0.00 0.04 -0.04 3.20 3.24 3mb6A1 HIS 115 HD2 0.03 -0.00 -0.11 -0.04 6.97 6.84 3mb6A1 HIS 115 HE1 0.03 0.03 -0.09 -0.04 7.75 7.68 3mb6A1 VAL 116 H -0.30 0.18 -0.07 -0.55 8.24 7.50 3mb6A1 VAL 116 HA -0.14 0.20 0.74 -0.75 4.13 4.17 3mb6A1 VAL 116 HB -0.14 -0.03 -0.03 -0.04 2.12 1.87 3mb6A1 VAL 116 HG13 -0.08 0.01 -0.35 -0.04 0.97 0.52 3mb6A1 VAL 116 HG23 -0.06 0.04 -0.28 -0.04 0.95 0.61 3mb6A1 ASN 117 H -0.20 0.22 -0.17 -0.55 8.53 7.83 3mb6A1 ASN 117 HA -0.21 0.05 0.33 -0.75 4.76 4.17 3mb6A1 ASN 117 HB2 0.14 0.03 0.04 -0.04 2.88 3.05 3mb6A1 ASN 117 HB3 0.04 -0.01 0.12 -0.04 2.79 2.90 3mb6A1 ASN 117 HD21 0.09 0.02 -0.11 -0.04 7.03 6.99 3mb6A1 ASN 117 HD22 0.09 -0.09 -0.20 -0.04 7.74 7.49 3mb6A1 ASN 118 H 0.01 0.09 0.16 -0.55 8.53 8.25 3mb6A1 ASN 118 HA -0.10 0.05 0.33 -0.75 4.76 4.29 3mb6A1 ASN 118 HB2 0.04 0.04 0.06 -0.04 2.88 2.98 3mb6A1 ASN 118 HB3 0.07 0.03 0.16 -0.04 2.79 3.01 3mb6A1 ASN 118 HD21 0.09 0.04 -0.03 -0.04 7.03 7.10 3mb6A1 ASN 118 HD22 0.06 0.03 -0.03 -0.04 7.74 7.77 3mb6A1 THR 119 H -0.05 0.31 -0.22 -0.55 8.28 7.78 3mb6A1 THR 119 HA -0.02 0.20 0.37 -0.75 4.39 4.19 3mb6A1 THR 119 HB 0.01 0.30 0.18 -0.04 4.32 4.76 3mb6A1 THR 119 HG23 0.00 -0.05 -0.33 -0.04 1.22 0.81 3mb6A1 ASP 120 H -0.04 0.24 0.29 -0.55 8.40 8.34 3mb6A1 ASP 120 HA 0.04 0.21 0.60 -0.75 4.63 4.72 3mb6A1 ASP 120 HB2 -0.03 0.25 0.24 -0.04 2.71 3.13 3mb6A1 ASP 120 HB3 -0.17 0.10 0.17 -0.04 2.70 2.76 3mb6A1 PHE 121 H -0.03 0.02 0.08 -0.55 8.34 7.86 3mb6A1 PHE 121 HA -0.14 0.13 0.35 -0.75 4.62 4.20 3mb6A1 PHE 121 HB2 -0.20 0.09 0.21 -0.04 3.15 3.21 3mb6A1 PHE 121 HB3 -0.22 0.18 0.28 -0.04 3.06 3.26 3mb6A1 PHE 121 HD2 -0.35 -0.03 -0.08 -0.04 7.28 6.78 3mb6A1 PHE 121 HE2 -0.22 -0.01 -0.08 -0.04 7.38 7.04 3mb6A1 PHE 121 HZ 0.02 0.04 -0.09 -0.04 7.32 7.25 3mb6A1 LYS 122 H -0.01 0.28 -0.11 -0.55 8.42 8.02 3mb6A1 LYS 122 HA -0.64 0.13 0.63 -0.75 4.32 3.69 3mb6A1 LYS 122 HB2 -0.09 -0.07 -0.03 -0.04 1.87 1.63 3mb6A1 LYS 122 HB3 -0.01 0.09 -0.09 -0.04 1.79 1.74 3mb6A1 LYS 122 HG2 0.06 0.09 0.02 -0.04 1.46 1.59 3mb6A1 LYS 122 HG3 -0.14 -0.01 0.06 -0.04 1.46 1.33 3mb6A1 LYS 122 HD2 0.03 -0.13 -0.01 -0.04 1.69 1.53 3mb6A1 LYS 122 HD3 0.05 0.06 -0.04 -0.04 1.68 1.71 3mb6A1 LYS 122 HE2 0.16 -0.01 -0.02 -0.04 2.99 3.07 3mb6A1 LYS 122 HE3 0.13 -0.02 -0.02 -0.04 2.99 3.03 3mb6A1 GLN 123 H -0.04 -0.04 -0.30 -0.55 8.47 7.54 3mb6A1 GLN 123 HA 0.02 0.25 0.66 -0.75 4.36 4.54 3mb6A1 GLN 123 HB2 -0.01 -0.04 0.32 -0.04 2.15 2.38 3mb6A1 GLN 123 HB3 0.00 0.07 0.08 -0.04 2.02 2.13 3mb6A1 GLN 123 HG2 0.02 0.05 0.01 -0.04 2.40 2.43 3mb6A1 GLN 123 HG3 0.02 -0.14 -0.10 -0.04 2.39 2.13 3mb6A1 GLN 123 HE21 0.03 0.02 0.05 -0.04 6.97 7.03 3mb6A1 GLN 123 HE22 0.03 -0.04 0.01 -0.04 7.69 7.65 3mb6A1 LEU 124 H -0.12 -0.17 -0.12 -0.55 8.37 7.41 3mb6A1 LEU 124 HA -0.08 0.31 0.83 -0.75 4.35 4.66 3mb6A1 LEU 124 HB2 -0.14 -0.19 0.04 -0.04 1.64 1.32 3mb6A1 LEU 124 HB3 -0.25 0.07 -0.06 -0.04 1.64 1.35 3mb6A1 LEU 124 HG -0.11 0.07 -0.07 -0.04 1.64 1.50 3mb6A1 LEU 124 HD13 -0.30 0.00 -0.06 -0.04 0.93 0.53 3mb6A1 LEU 124 HD23 -0.26 0.01 -0.04 -0.04 0.89 0.56 3mb6A1 TYR 125 H -0.17 0.71 0.13 -0.55 8.29 8.41 3mb6A1 TYR 125 HA -0.39 0.01 0.15 -0.75 4.56 3.57 3mb6A1 TYR 125 HB2 -0.75 -0.02 0.09 -0.04 3.06 2.33 3mb6A1 TYR 125 HB3 -1.85 0.08 0.15 -0.04 2.98 1.32 3mb6A1 TYR 125 HD2 -0.21 -0.04 -0.04 -0.04 7.15 6.82 3mb6A1 TYR 125 HE2 0.00 0.04 -0.02 -0.04 6.85 6.83 3mb6A1 GLN 126 H -0.08 0.07 -0.60 -0.55 8.47 7.32 3mb6A1 GLN 126 HA -0.33 0.24 0.84 -0.75 4.36 4.36 3mb6A1 GLN 126 HB2 -0.08 0.01 -0.08 -0.04 2.15 1.95 3mb6A1 GLN 126 HB3 -0.11 0.05 0.09 -0.04 2.02 2.01 3mb6A1 GLN 126 HG2 -0.55 -0.11 -0.18 -0.04 2.40 1.52 3mb6A1 GLN 126 HG3 -0.12 0.01 -0.07 -0.04 2.39 2.17 3mb6A1 GLN 126 HE21 -0.42 0.32 -0.28 -0.04 6.97 6.55 3mb6A1 GLN 126 HE22 -1.36 -0.13 -0.31 -0.04 7.69 5.85 3mb6A1 THR 127 H -0.09 0.50 -0.06 -0.55 8.28 8.08 3mb6A1 THR 127 HA -0.01 0.26 0.91 -0.75 4.39 4.80 3mb6A1 THR 127 HB 0.01 -0.04 0.13 -0.04 4.32 4.38 3mb6A1 THR 127 HG23 -0.01 -0.02 -0.20 -0.04 1.22 0.95 3mb6A1 LEU 128 H -0.05 0.06 -0.07 -0.55 8.37 7.76 3mb6A1 LEU 128 HA 0.06 -0.01 0.35 -0.75 4.35 4.00 3mb6A1 LEU 128 HB2 0.01 0.09 -0.04 -0.04 1.64 1.66 3mb6A1 LEU 128 HB3 0.12 -0.06 -0.07 -0.04 1.64 1.58 3mb6A1 LEU 128 HG -0.07 0.05 -0.15 -0.04 1.64 1.43 3mb6A1 LEU 128 HD13 0.12 0.01 -0.14 -0.04 0.93 0.87 3mb6A1 LEU 128 HD23 0.04 -0.02 -0.11 -0.04 0.89 0.76 3mb6A1 THR 129 H 0.11 0.03 0.16 -0.55 8.28 8.03 3mb6A1 THR 129 HA 0.11 0.28 0.69 -0.75 4.39 4.71 3mb6A1 THR 129 HB 0.10 -0.02 0.17 -0.04 4.32 4.53 3mb6A1 THR 129 HG23 0.08 0.05 0.08 -0.04 1.22 1.39 3mb6A1 ASP 130 H 0.07 0.25 0.14 -0.55 8.40 8.31 3mb6A1 ASP 130 HA -0.02 0.13 0.46 -0.75 4.63 4.45 3mb6A1 ASP 130 HB2 -0.02 0.29 0.24 -0.04 2.71 3.18 3mb6A1 ASP 130 HB3 0.05 -0.08 0.17 -0.04 2.70 2.79 3mb6A1 TYR 131 H 0.15 0.12 -0.11 -0.55 8.29 7.89 3mb6A1 TYR 131 HA -0.06 0.11 0.34 -0.75 4.56 4.20 3mb6A1 TYR 131 HB2 -0.04 0.05 0.08 -0.04 3.06 3.11 3mb6A1 TYR 131 HB3 -0.04 -0.03 0.05 -0.04 2.98 2.92 3mb6A1 TYR 131 HD2 -0.09 -0.01 -0.12 -0.04 7.15 6.89 3mb6A1 TYR 131 HE2 -0.13 0.19 -0.04 -0.04 6.85 6.84 3mb6A1 ASP 132 H 0.13 0.04 -0.34 -0.55 8.40 7.68 3mb6A1 ASP 132 HA -0.04 0.07 0.33 -0.75 4.63 4.25 3mb6A1 ASP 132 HB2 0.16 -0.07 0.12 -0.04 2.71 2.89 3mb6A1 ASP 132 HB3 0.29 0.02 -0.03 -0.04 2.70 2.94 3mb6A1 ILE 133 H 0.07 0.62 -0.23 -0.55 8.25 8.16 3mb6A1 ILE 133 HA 0.20 -0.02 0.43 -0.75 4.18 4.05 3mb6A1 ILE 133 HB 0.04 0.14 0.10 -0.04 1.89 2.14 3mb6A1 ILE 133 HG12 0.03 -0.07 -0.05 -0.04 1.49 1.36 3mb6A1 ILE 133 HG13 0.04 0.13 -0.14 -0.04 1.21 1.21 3mb6A1 ILE 133 HG23 0.10 -0.02 -0.13 -0.04 0.93 0.84 3mb6A1 ILE 133 HD13 -0.08 0.01 -0.20 -0.04 0.88 0.57 3mb6A1 ARG 134 H -0.10 0.52 -0.14 -0.55 8.46 8.19 3mb6A1 ARG 134 HA -0.08 -0.01 0.37 -0.75 4.34 3.85 3mb6A1 ARG 134 HB2 -0.40 0.09 0.09 -0.04 1.90 1.63 3mb6A1 ARG 134 HB3 -0.57 0.01 0.00 -0.04 1.80 1.20 3mb6A1 ARG 134 HG2 -0.99 -0.10 0.02 -0.04 1.67 0.56 3mb6A1 ARG 134 HG3 -0.30 0.38 0.11 -0.04 1.67 1.81 3mb6A1 ARG 134 HD2 -0.37 -0.06 -0.02 -0.04 3.22 2.74 3mb6A1 ARG 134 HD3 -0.94 0.29 0.08 -0.04 3.22 2.61 3mb6A1 PHE 135 H -0.12 0.60 -0.13 -0.55 8.34 8.14 3mb6A1 PHE 135 HA -0.20 0.04 0.35 -0.75 4.62 4.06 3mb6A1 PHE 135 HB2 -0.56 0.03 0.08 -0.04 3.15 2.66 3mb6A1 PHE 135 HB3 -0.42 0.04 0.17 -0.04 3.06 2.81 3mb6A1 PHE 135 HD2 -0.67 -0.02 -0.10 -0.04 7.28 6.46 3mb6A1 PHE 135 HE2 -0.09 0.05 -0.04 -0.04 7.38 7.25 3mb6A1 PHE 135 HZ -0.02 0.10 0.04 -0.04 7.32 7.40 3mb6A1 TYR 136 H 0.20 0.65 -0.12 -0.55 8.29 8.47 3mb6A1 TYR 136 HA 0.06 0.03 0.26 -0.75 4.56 4.16 3mb6A1 TYR 136 HB2 0.24 0.13 0.09 -0.04 3.06 3.48 3mb6A1 TYR 136 HB3 0.21 -0.08 -0.04 -0.04 2.98 3.03 3mb6A1 TYR 136 HD2 0.21 0.01 -0.13 -0.04 7.15 7.19 3mb6A1 TYR 136 HE2 0.31 -0.01 -0.23 -0.04 6.85 6.88 3mb6A1 MET 137 H 0.26 0.63 -0.25 -0.55 8.47 8.56 3mb6A1 MET 137 HA 0.18 -0.05 0.41 -0.75 4.52 4.31 3mb6A1 MET 137 HB2 0.52 0.17 0.14 -0.04 2.15 2.94 3mb6A1 MET 137 HB3 0.57 -0.08 -0.06 -0.04 2.03 2.42 3mb6A1 MET 137 HG2 0.26 0.10 0.01 -0.04 2.63 2.96 3mb6A1 MET 137 HG3 0.36 -0.04 -0.07 -0.04 2.56 2.77 3mb6A1 MET 137 HE3 0.29 -0.01 -0.08 -0.04 2.10 2.26 3mb6A1 TYR 138 H 0.14 0.57 -0.26 -0.55 8.29 8.20 3mb6A1 TYR 138 HA -0.59 -0.03 0.36 -0.75 4.56 3.54 3mb6A1 TYR 138 HB2 -0.41 0.10 0.12 -0.04 3.06 2.83 3mb6A1 TYR 138 HB3 -0.38 0.14 0.13 -0.04 2.98 2.83 3mb6A1 TYR 138 HD2 -0.98 -0.01 -0.06 -0.04 7.15 6.06 3mb6A1 TYR 138 HE2 -0.23 0.08 0.04 -0.04 6.85 6.69 3mb6A1 GLU 139 H -0.12 0.48 -0.14 -0.55 8.60 8.27 3mb6A1 GLU 139 HA -0.17 0.04 0.45 -0.75 4.29 3.85 3mb6A1 GLU 139 HB2 0.01 0.07 0.08 -0.04 2.09 2.22 3mb6A1 GLU 139 HB3 -0.05 -0.05 -0.01 -0.04 1.99 1.85 3mb6A1 GLU 139 HG2 -0.56 0.25 0.06 -0.04 2.34 2.04 3mb6A1 GLU 139 HG3 -0.24 -0.01 -0.05 -0.04 2.34 2.00 3mb6A1 ILE 140 H -0.05 0.56 -0.19 -0.55 8.25 8.02 3mb6A1 ILE 140 HA -0.12 0.04 0.45 -0.75 4.18 3.79 3mb6A1 ILE 140 HB -0.05 0.13 0.10 -0.04 1.89 2.04 3mb6A1 ILE 140 HG12 -0.22 -0.06 -0.05 -0.04 1.49 1.12 3mb6A1 ILE 140 HG13 -0.07 0.21 0.02 -0.04 1.21 1.34 3mb6A1 ILE 140 HG23 -0.15 -0.04 -0.09 -0.04 0.93 0.60 3mb6A1 ILE 140 HD13 -0.12 -0.03 -0.10 -0.04 0.88 0.59 3mb6A1 LEU 141 H -0.17 0.59 -0.20 -0.55 8.37 8.04 3mb6A1 LEU 141 HA -0.12 -0.10 0.42 -0.75 4.35 3.79 3mb6A1 LEU 141 HB2 -0.45 0.23 0.17 -0.04 1.64 1.54 3mb6A1 LEU 141 HB3 -0.29 -0.05 -0.01 -0.04 1.64 1.25 3mb6A1 LEU 141 HG -0.01 0.11 0.01 -0.04 1.64 1.71 3mb6A1 LEU 141 HD13 -0.12 -0.02 -0.19 -0.04 0.93 0.56 3mb6A1 LEU 141 HD23 0.04 -0.02 0.01 -0.04 0.89 0.88 3mb6A1 LYS 142 H -0.28 0.47 -0.30 -0.55 8.42 7.76 3mb6A1 LYS 142 HA -0.20 -0.02 0.42 -0.75 4.32 3.77 3mb6A1 LYS 142 HB2 -0.17 0.21 0.11 -0.04 1.87 1.99 3mb6A1 LYS 142 HB3 -0.13 -0.03 -0.04 -0.04 1.79 1.55 3mb6A1 LYS 142 HG2 -0.25 -0.05 0.03 -0.04 1.46 1.15 3mb6A1 LYS 142 HG3 -0.47 0.15 0.03 -0.04 1.46 1.13 3mb6A1 LYS 142 HD2 -0.13 0.01 0.01 -0.04 1.69 1.54 3mb6A1 LYS 142 HD3 -0.10 -0.03 0.01 -0.04 1.68 1.52 3mb6A1 LYS 142 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.95 3mb6A1 LYS 142 HE3 0.02 0.02 -0.07 -0.04 2.99 2.92 3mb6A1 ALA 143 H -0.10 0.36 -0.22 -0.55 8.40 7.89 3mb6A1 ALA 143 HA 0.02 0.27 0.51 -0.75 4.34 4.39 3mb6A1 ALA 143 HB3 0.01 0.01 0.08 -0.04 1.41 1.47 3mb6A1 LEU 144 H -0.11 0.48 -0.13 -0.55 8.37 8.06 3mb6A1 LEU 144 HA -0.22 0.01 0.36 -0.75 4.35 3.75 3mb6A1 LEU 144 HB2 -0.14 0.09 0.14 -0.04 1.64 1.68 3mb6A1 LEU 144 HB3 -0.34 -0.12 0.01 -0.04 1.64 1.14 3mb6A1 LEU 144 HG -0.15 0.18 0.00 -0.04 1.64 1.63 3mb6A1 LEU 144 HD13 -0.06 -0.02 -0.10 -0.04 0.93 0.71 3mb6A1 LEU 144 HD23 -0.14 -0.03 -0.01 -0.04 0.89 0.67 3mb6A1 ASP 145 H -0.12 0.83 -0.01 -0.55 8.40 8.55 3mb6A1 ASP 145 HA -0.04 -0.13 0.47 -0.75 4.63 4.18 3mb6A1 ASP 145 HB2 -0.03 -0.07 -0.00 -0.04 2.71 2.56 3mb6A1 ASP 145 HB3 -0.04 0.18 0.06 -0.04 2.70 2.86 3mb6A1 TYR 146 H 0.03 0.51 -0.31 -0.55 8.29 7.98 3mb6A1 TYR 146 HA -0.12 0.00 0.46 -0.75 4.56 4.14 3mb6A1 TYR 146 HB2 -0.09 0.08 0.19 -0.04 3.06 3.20 3mb6A1 TYR 146 HB3 -0.08 0.13 0.18 -0.04 2.98 3.17 3mb6A1 TYR 146 HD2 -0.10 -0.02 -0.02 -0.04 7.15 6.98 3mb6A1 TYR 146 HE2 -0.09 0.04 0.02 -0.04 6.85 6.78 3mb6A1 CYS 147 H -0.00 0.60 -0.03 -0.55 8.50 8.52 3mb6A1 CYS 147 HA -0.23 0.08 0.35 -0.75 4.58 4.02 3mb6A1 CYS 147 HB2 0.13 -0.04 -0.01 -0.04 2.97 3.00 3mb6A1 CYS 147 HB3 0.16 0.07 0.07 -0.04 2.97 3.22 3mb6A1 HIS 148 H -0.25 0.61 -0.04 -0.55 8.41 8.18 3mb6A1 HIS 148 HA -0.34 0.10 0.44 -0.75 4.63 4.07 3mb6A1 HIS 148 HB2 -0.22 0.10 0.18 -0.04 3.26 3.28 3mb6A1 HIS 148 HB3 -0.64 -0.12 0.04 -0.04 3.20 2.44 3mb6A1 HIS 148 HD2 0.15 0.40 0.17 -0.04 6.97 7.65 3mb6A1 HIS 148 HE1 0.08 -0.04 0.01 -0.04 7.75 7.76 3mb6A1 SER 149 H -0.53 0.70 -0.15 -0.55 8.46 7.94 3mb6A1 SER 149 HA -2.21 -0.09 0.43 -0.75 4.49 1.86 3mb6A1 SER 149 HB2 -0.49 -0.09 0.13 -0.04 3.95 3.46 3mb6A1 SER 149 HB3 -0.60 0.01 0.16 -0.04 3.93 3.45 3mb6A1 MET 150 H -0.40 0.35 -0.52 -0.55 8.47 7.36 3mb6A1 MET 150 HA -0.16 0.00 0.69 -0.75 4.52 4.29 3mb6A1 MET 150 HB2 -0.31 0.07 0.12 -0.04 2.15 1.99 3mb6A1 MET 150 HB3 -0.01 0.00 0.11 -0.04 2.03 2.09 3mb6A1 MET 150 HG2 -0.86 0.00 -0.04 -0.04 2.63 1.69 3mb6A1 MET 150 HG3 -0.57 0.02 -0.04 -0.04 2.56 1.93 3mb6A1 MET 150 HE3 -0.13 -0.02 -0.04 -0.04 2.10 1.88 3mb6A1 GLY 151 H -0.12 0.49 -0.33 -0.55 8.43 7.92 3mb6A1 GLY 151 HA2 0.35 0.02 0.36 -0.51 4.01 4.24 3mb6A1 GLY 151 HA3 0.26 0.02 0.35 -0.51 4.01 4.14 3mb6A1 ILE 152 H 0.15 0.52 0.02 -0.55 8.25 8.39 3mb6A1 ILE 152 HA 0.04 0.26 1.01 -0.75 4.18 4.74 3mb6A1 ILE 152 HB -0.01 0.04 -0.06 -0.04 1.89 1.82 3mb6A1 ILE 152 HG12 -0.72 -0.03 -0.19 -0.04 1.49 0.50 3mb6A1 ILE 152 HG13 -0.13 0.06 -0.57 -0.04 1.21 0.53 3mb6A1 ILE 152 HG23 0.07 -0.04 -0.30 -0.04 0.93 0.63 3mb6A1 ILE 152 HD13 -0.26 0.01 -0.09 -0.04 0.88 0.49 3mb6A1 MET 153 H 0.09 0.64 0.23 -0.55 8.47 8.88 3mb6A1 MET 153 HA 0.41 0.11 0.89 -0.75 4.52 5.17 3mb6A1 MET 153 HB2 0.10 -0.12 -0.06 -0.04 2.15 2.02 3mb6A1 MET 153 HB3 0.06 -0.08 -0.05 -0.04 2.03 1.92 3mb6A1 MET 153 HG2 -0.06 0.15 -0.07 -0.04 2.63 2.61 3mb6A1 MET 153 HG3 -0.04 0.02 -0.11 -0.04 2.56 2.39 3mb6A1 MET 153 HE3 -0.92 0.03 -0.18 -0.04 2.10 0.99 3mb6A1 HIS 154 H 0.28 0.08 0.10 -0.55 8.41 8.32 3mb6A1 HIS 154 HA -0.07 0.18 0.34 -0.75 4.63 4.33 3mb6A1 HIS 154 HB2 -0.29 0.12 0.02 -0.04 3.26 3.07 3mb6A1 HIS 154 HB3 -0.17 -0.15 0.10 -0.04 3.20 2.94 3mb6A1 HIS 154 HD2 -2.91 0.05 -0.16 -0.04 6.97 3.91 3mb6A1 HIS 154 HE1 -0.39 0.17 -0.16 -0.04 7.75 7.33 3mb6A1 ARG 155 H 0.11 0.00 -0.01 -0.55 8.46 8.01 3mb6A1 ARG 155 HA 0.02 -0.04 0.19 -0.75 4.34 3.76 3mb6A1 ARG 155 HB2 -0.05 0.33 -0.14 -0.04 1.90 2.01 3mb6A1 ARG 155 HB3 -0.01 -0.06 0.06 -0.04 1.80 1.76 3mb6A1 ARG 155 HG2 0.05 -0.14 -0.22 -0.04 1.67 1.32 3mb6A1 ARG 155 HG3 0.01 0.13 -0.58 -0.04 1.67 1.19 3mb6A1 ARG 155 HD2 0.17 -0.04 -0.10 -0.04 3.22 3.21 3mb6A1 ARG 155 HD3 0.05 -0.02 -0.14 -0.04 3.22 3.07 3mb6A1 ASP 156 H 0.43 0.05 -0.55 -0.55 8.40 7.78 3mb6A1 ASP 156 HA 0.01 0.03 0.46 -0.75 4.63 4.38 3mb6A1 ASP 156 HB2 -0.08 0.07 -0.25 -0.04 2.71 2.42 3mb6A1 ASP 156 HB3 -0.04 0.13 0.03 -0.04 2.70 2.78 3mb6A1 VAL 157 H -0.02 0.04 -0.04 -0.55 8.24 7.67 3mb6A1 VAL 157 HA -0.45 0.14 0.52 -0.75 4.13 3.59 3mb6A1 VAL 157 HB -0.10 -0.03 0.11 -0.04 2.12 2.05 3mb6A1 VAL 157 HG13 -0.23 0.03 -0.17 -0.04 0.97 0.56 3mb6A1 VAL 157 HG23 -0.33 -0.02 0.02 -0.04 0.95 0.58 3mb6A1 LYS 158 H -0.38 0.37 0.20 -0.55 8.42 8.07 3mb6A1 LYS 158 HA -1.06 0.16 0.36 -0.75 4.32 3.02 3mb6A1 LYS 158 HB2 -0.77 0.00 0.08 -0.04 1.87 1.14 3mb6A1 LYS 158 HB3 -0.63 0.12 -0.16 -0.04 1.79 1.08 3mb6A1 LYS 158 HG2 -0.20 0.23 -0.14 -0.04 1.46 1.31 3mb6A1 LYS 158 HG3 -0.16 -0.25 -0.21 -0.04 1.46 0.80 3mb6A1 LYS 158 HD2 -0.05 -0.01 -0.07 -0.04 1.69 1.52 3mb6A1 LYS 158 HD3 -0.07 -0.04 -0.14 -0.04 1.68 1.39 3mb6A1 LYS 158 HE2 -0.01 0.09 -0.08 -0.04 2.99 2.95 3mb6A1 LYS 158 HE3 0.03 -0.05 -0.10 -0.04 2.99 2.83 3mb6A1 PRO 159 HA -0.09 0.13 0.31 -0.51 4.44 4.28 3mb6A1 PRO 159 HB2 -0.20 -0.00 0.07 -0.04 2.28 2.11 3mb6A1 PRO 159 HB3 -0.50 0.04 -0.02 -0.04 2.02 1.50 3mb6A1 PRO 159 HG2 -0.12 0.09 0.06 -0.04 2.03 2.01 3mb6A1 PRO 159 HG3 -0.22 0.10 0.04 -0.04 2.03 1.91 3mb6A1 PRO 159 HD2 -0.37 0.10 0.16 -0.04 3.68 3.53 3mb6A1 PRO 159 HD3 -0.63 0.17 0.13 -0.04 3.65 3.28 3mb6A1 HIS 160 H -0.05 0.11 -0.22 -0.55 8.41 7.71 3mb6A1 HIS 160 HA -0.09 0.04 0.33 -0.75 4.63 4.16 3mb6A1 HIS 160 HB2 -0.06 0.01 0.05 -0.04 3.26 3.22 3mb6A1 HIS 160 HB3 -0.10 -0.01 -0.02 -0.04 3.20 3.02 3mb6A1 HIS 160 HD2 -0.08 -0.00 -0.24 -0.04 6.97 6.61 3mb6A1 HIS 160 HE1 -0.04 0.05 -0.03 -0.04 7.75 7.69 3mb6A1 ASN 161 H -0.21 0.25 -0.38 -0.55 8.53 7.65 3mb6A1 ASN 161 HA -0.29 0.12 0.71 -0.75 4.76 4.55 3mb6A1 ASN 161 HB2 -0.26 -0.03 0.14 -0.04 2.88 2.69 3mb6A1 ASN 161 HB3 -0.26 0.13 0.19 -0.04 2.79 2.80 3mb6A1 ASN 161 HD21 -0.02 -0.14 0.00 -0.04 7.03 6.82 3mb6A1 ASN 161 HD22 -0.03 0.58 0.15 -0.04 7.74 8.40 3mb6A1 VAL 162 H -0.36 0.45 -0.36 -0.55 8.24 7.41 3mb6A1 VAL 162 HA -0.38 0.24 0.99 -0.75 4.13 4.23 3mb6A1 VAL 162 HB -1.12 -0.02 0.14 -0.04 2.12 1.09 3mb6A1 VAL 162 HG13 -0.74 -0.01 -0.17 -0.04 0.97 0.01 3mb6A1 VAL 162 HG23 -0.46 -0.00 -0.13 -0.04 0.95 0.32 3mb6A1 MET 163 H -0.24 0.68 0.20 -0.55 8.47 8.57 3mb6A1 MET 163 HA -0.17 0.11 0.96 -0.75 4.52 4.67 3mb6A1 MET 163 HB2 -0.15 0.00 0.08 -0.04 2.15 2.04 3mb6A1 MET 163 HB3 -0.13 0.04 -0.14 -0.04 2.03 1.76 3mb6A1 MET 163 HG2 -0.24 -0.02 -0.23 -0.04 2.63 2.09 3mb6A1 MET 163 HG3 -0.18 -0.05 -0.13 -0.04 2.56 2.16 3mb6A1 MET 163 HE3 -0.12 0.02 -0.33 -0.04 2.10 1.64 3mb6A1 ILE 164 H -0.07 0.73 0.48 -0.55 8.25 8.84 3mb6A1 ILE 164 HA -0.05 0.30 1.11 -0.75 4.18 4.79 3mb6A1 ILE 164 HB -0.04 -0.13 0.06 -0.04 1.89 1.74 3mb6A1 ILE 164 HG12 -0.22 0.10 -0.18 -0.04 1.49 1.15 3mb6A1 ILE 164 HG13 -0.29 -0.03 -0.42 -0.04 1.21 0.43 3mb6A1 ILE 164 HG23 -0.18 -0.01 -0.31 -0.04 0.93 0.40 3mb6A1 ILE 164 HD13 -0.54 -0.01 -0.13 -0.04 0.88 0.16 3mb6A1 ASP 165 H 0.06 0.54 0.14 -0.55 8.40 8.58 3mb6A1 ASP 165 HA 0.09 0.20 0.91 -0.75 4.63 5.07 3mb6A1 ASP 165 HB2 0.04 0.07 0.04 -0.04 2.71 2.82 3mb6A1 ASP 165 HB3 0.11 -0.02 0.19 -0.04 2.70 2.94 3mb6A1 HIS 166 H 0.20 0.28 -0.02 -0.55 8.41 8.33 3mb6A1 HIS 166 HA 0.21 0.09 0.29 -0.75 4.63 4.46 3mb6A1 HIS 166 HB2 0.05 0.01 0.02 -0.04 3.26 3.31 3mb6A1 HIS 166 HB3 0.06 0.03 0.01 -0.04 3.20 3.25 3mb6A1 HIS 166 HD2 0.05 0.03 -0.05 -0.04 6.97 6.95 3mb6A1 HIS 166 HE1 0.27 -0.03 -0.01 -0.04 7.75 7.93 3mb6A1 GLU 167 H 0.11 0.05 -0.25 -0.55 8.60 7.96 3mb6A1 GLU 167 HA -0.12 0.15 0.50 -0.75 4.29 4.06 3mb6A1 GLU 167 HB2 0.02 -0.06 0.08 -0.04 2.09 2.09 3mb6A1 GLU 167 HB3 -0.34 0.08 -0.07 -0.04 1.99 1.61 3mb6A1 GLU 167 HG2 -0.08 0.05 0.03 -0.04 2.34 2.30 3mb6A1 GLU 167 HG3 0.00 -0.05 -0.01 -0.04 2.34 2.24 3mb6A1 HIS 168 H 0.18 0.05 -0.13 -0.55 8.41 7.97 3mb6A1 HIS 168 HA 0.02 0.21 0.68 -0.75 4.63 4.79 3mb6A1 HIS 168 HB2 0.06 -0.03 0.02 -0.04 3.26 3.27 3mb6A1 HIS 168 HB3 0.05 0.05 0.10 -0.04 3.20 3.35 3mb6A1 HIS 168 HD2 0.02 0.04 -0.01 -0.04 6.97 6.98 3mb6A1 HIS 168 HE1 0.03 -0.00 -0.03 -0.04 7.75 7.70 3mb6A1 ARG 169 H 0.14 0.02 -0.55 -0.55 8.46 7.51 3mb6A1 ARG 169 HA 0.36 -0.04 0.22 -0.75 4.34 4.12 3mb6A1 ARG 169 HB2 0.05 0.14 -0.19 -0.04 1.90 1.86 3mb6A1 ARG 169 HB3 -0.07 -0.06 0.09 -0.04 1.80 1.72 3mb6A1 ARG 169 HG2 -0.10 -0.00 -0.02 -0.04 1.67 1.51 3mb6A1 ARG 169 HG3 -0.08 0.09 -0.31 -0.04 1.67 1.33 3mb6A1 ARG 169 HD2 -0.22 -0.00 -0.03 -0.04 3.22 2.92 3mb6A1 ARG 169 HD3 -0.19 0.02 -0.08 -0.04 3.22 2.93 3mb6A1 LYS 170 H 0.25 0.48 0.01 -0.55 8.42 8.60 3mb6A1 LYS 170 HA 0.18 0.18 0.79 -0.75 4.32 4.72 3mb6A1 LYS 170 HB2 0.13 0.10 -0.16 -0.04 1.87 1.91 3mb6A1 LYS 170 HB3 0.11 -0.14 0.03 -0.04 1.79 1.75 3mb6A1 LYS 170 HG2 0.04 -0.02 -0.24 -0.04 1.46 1.20 3mb6A1 LYS 170 HG3 0.06 0.05 0.01 -0.04 1.46 1.54 3mb6A1 LYS 170 HD2 0.01 0.03 -0.05 -0.04 1.69 1.64 3mb6A1 LYS 170 HD3 0.02 0.02 -0.04 -0.04 1.68 1.63 3mb6A1 LYS 170 HE2 0.00 -0.09 -0.05 -0.04 2.99 2.82 3mb6A1 LYS 170 HE3 -0.01 -0.01 -0.12 -0.04 2.99 2.81 3mb6A1 LEU 171 H 0.09 0.27 0.16 -0.55 8.37 8.35 3mb6A1 LEU 171 HA -0.01 0.29 0.98 -0.75 4.35 4.85 3mb6A1 LEU 171 HB2 0.17 -0.02 -0.24 -0.04 1.64 1.50 3mb6A1 LEU 171 HB3 0.06 -0.00 -0.02 -0.04 1.64 1.64 3mb6A1 LEU 171 HG -0.19 0.02 -0.16 -0.04 1.64 1.27 3mb6A1 LEU 171 HD13 -0.05 -0.02 -0.12 -0.04 0.93 0.71 3mb6A1 LEU 171 HD23 -0.10 -0.01 -0.43 -0.04 0.89 0.31 3mb6A1 ARG 172 H -0.10 0.68 0.28 -0.55 8.46 8.76 3mb6A1 ARG 172 HA -0.03 0.28 0.77 -0.75 4.34 4.61 3mb6A1 ARG 172 HB2 -0.07 -0.06 -0.02 -0.04 1.90 1.71 3mb6A1 ARG 172 HB3 -0.02 -0.02 -0.23 -0.04 1.80 1.48 3mb6A1 ARG 172 HG2 -0.02 -0.05 -0.53 -0.04 1.67 1.02 3mb6A1 ARG 172 HG3 -0.02 -0.04 -0.22 -0.04 1.67 1.34 3mb6A1 ARG 172 HD2 0.00 -0.01 -0.55 -0.04 3.22 2.62 3mb6A1 ARG 172 HD3 -0.01 0.07 -0.17 -0.04 3.22 3.08 3mb6A1 LEU 173 H 0.03 0.86 0.34 -0.55 8.37 9.05 3mb6A1 LEU 173 HA -0.21 0.19 0.96 -0.75 4.35 4.53 3mb6A1 LEU 173 HB2 -0.10 -0.02 0.13 -0.04 1.64 1.62 3mb6A1 LEU 173 HB3 0.23 0.03 0.23 -0.04 1.64 2.08 3mb6A1 LEU 173 HG -0.60 0.04 -0.18 -0.04 1.64 0.87 3mb6A1 LEU 173 HD13 -0.66 0.03 0.02 -0.04 0.93 0.28 3mb6A1 LEU 173 HD23 -0.24 -0.03 -0.07 -0.04 0.89 0.51 3mb6A1 ILE 174 H -0.23 0.70 0.33 -0.55 8.25 8.50 3mb6A1 ILE 174 HA 0.09 0.15 0.80 -0.75 4.18 4.46 3mb6A1 ILE 174 HB -0.22 -0.15 0.07 -0.04 1.89 1.55 3mb6A1 ILE 174 HG12 -0.25 0.07 -0.12 -0.04 1.49 1.15 3mb6A1 ILE 174 HG13 -0.21 -0.02 -0.19 -0.04 1.21 0.74 3mb6A1 ILE 174 HG23 -0.14 0.04 -0.26 -0.04 0.93 0.53 3mb6A1 ILE 174 HD13 -0.27 0.02 -0.07 -0.04 0.88 0.53 3mb6A1 ASP 175 H -0.13 0.12 0.08 -0.55 8.40 7.92 3mb6A1 ASP 175 HA -0.06 -0.02 0.37 -0.75 4.63 4.17 3mb6A1 ASP 175 HB2 -0.09 0.02 -0.08 -0.04 2.71 2.52 3mb6A1 ASP 175 HB3 -0.11 0.12 0.11 -0.04 2.70 2.77 3mb6A1 TRP 176 H 0.25 0.14 -0.00 -0.55 7.97 7.81 3mb6A1 TRP 176 HA -0.34 0.17 0.55 -0.75 4.62 4.24 3mb6A1 TRP 176 HB2 -0.06 0.02 0.03 -0.04 3.23 3.19 3mb6A1 TRP 176 HB3 -0.14 0.06 0.09 -0.04 3.23 3.21 3mb6A1 TRP 176 HD1 -0.06 -0.15 -0.11 -0.04 7.22 6.86 3mb6A1 TRP 176 HE1 -0.02 0.36 0.03 -0.04 10.20 10.52 3mb6A1 TRP 176 HE3 -0.13 -0.01 -0.09 -0.04 7.59 7.31 3mb6A1 TRP 176 HZ2 0.01 0.05 -0.04 -0.04 7.44 7.42 3mb6A1 TRP 176 HZ3 0.02 -0.05 -0.22 -0.04 7.13 6.85 3mb6A1 TRP 176 HH2 0.03 0.01 -0.09 -0.04 7.19 7.10 3mb6A1 GLY 177 H -0.06 0.05 -0.58 -0.55 8.43 7.29 3mb6A1 GLY 177 HA2 -0.02 0.11 0.27 -0.51 4.01 3.85 3mb6A1 GLY 177 HA3 -0.05 -0.03 0.22 -0.51 4.01 3.63 3mb6A1 LEU 178 H -0.20 0.10 -0.31 -0.55 8.37 7.42 3mb6A1 LEU 178 HA -0.11 0.19 0.88 -0.75 4.35 4.56 3mb6A1 LEU 178 HB2 -0.17 0.01 -0.06 -0.04 1.64 1.39 3mb6A1 LEU 178 HB3 -0.08 0.00 0.05 -0.04 1.64 1.57 3mb6A1 LEU 178 HG -0.08 -0.08 -0.12 -0.04 1.64 1.31 3mb6A1 LEU 178 HD13 -0.02 -0.01 0.01 -0.04 0.93 0.87 3mb6A1 LEU 178 HD23 -0.10 0.04 -0.02 -0.04 0.89 0.78 3mb6A1 ALA 179 H -0.12 0.18 -0.29 -0.55 8.40 7.61 3mb6A1 ALA 179 HA -0.08 0.16 0.37 -0.75 4.34 4.04 3mb6A1 ALA 179 HB3 0.08 -0.02 0.05 -0.04 1.41 1.49 3mb6A1 GLU 180 H -0.03 0.46 0.28 -0.55 8.60 8.77 3mb6A1 GLU 180 HA -0.01 0.11 0.76 -0.75 4.29 4.40 3mb6A1 GLU 180 HB2 0.04 0.10 -0.25 -0.04 2.09 1.94 3mb6A1 GLU 180 HB3 -0.06 -0.09 -0.04 -0.04 1.99 1.75 3mb6A1 GLU 180 HG2 0.33 -0.07 -0.00 -0.04 2.34 2.55 3mb6A1 GLU 180 HG3 0.36 0.24 0.02 -0.04 2.34 2.92 3mb6A1 PHE 181 H 0.39 0.12 0.17 -0.55 8.34 8.48 3mb6A1 PHE 181 HA 0.09 0.29 0.91 -0.75 4.62 5.16 3mb6A1 PHE 181 HB2 0.27 -0.07 0.16 -0.04 3.15 3.47 3mb6A1 PHE 181 HB3 -0.09 0.06 0.04 -0.04 3.06 3.03 3mb6A1 PHE 181 HD2 0.23 -0.01 0.07 -0.04 7.28 7.53 3mb6A1 PHE 181 HE2 -0.16 0.01 -0.02 -0.04 7.38 7.17 3mb6A1 PHE 181 HZ -0.16 0.04 -0.07 -0.04 7.32 7.09 3mb6A1 TYR 182 H 0.18 0.68 0.27 -0.55 8.29 8.87 3mb6A1 TYR 182 HA -0.07 0.10 0.75 -0.75 4.56 4.59 3mb6A1 TYR 182 HB2 -0.48 -0.12 -0.04 -0.04 3.06 2.38 3mb6A1 TYR 182 HB3 -0.11 0.05 0.10 -0.04 2.98 2.98 3mb6A1 TYR 182 HD2 -0.15 0.09 0.02 -0.04 7.15 7.07 3mb6A1 TYR 182 HE2 -0.01 0.16 0.03 -0.04 6.85 6.99 3mb6A1 HIS 183 H -0.18 0.25 0.13 -0.55 8.41 8.07 3mb6A1 HIS 183 HA -0.39 0.17 0.83 -0.75 4.63 4.50 3mb6A1 HIS 183 HB2 -0.25 -0.04 0.10 -0.04 3.26 3.03 3mb6A1 HIS 183 HB3 -0.33 0.08 0.00 -0.04 3.20 2.91 3mb6A1 HIS 183 HD2 -0.61 -0.01 -0.06 -0.04 6.97 6.25 3mb6A1 HIS 183 HE1 -0.01 0.01 -0.06 -0.04 7.75 7.64 3mb6A1 PRO 184 HA -0.21 -0.05 0.51 -0.51 4.44 4.17 3mb6A1 PRO 184 HB2 -0.02 0.05 0.03 -0.04 2.28 2.31 3mb6A1 PRO 184 HB3 0.07 -0.01 0.14 -0.04 2.02 2.17 3mb6A1 PRO 184 HG2 -0.08 0.03 0.12 -0.04 2.03 2.05 3mb6A1 PRO 184 HG3 -0.01 0.01 0.04 -0.04 2.03 2.04 3mb6A1 PRO 184 HD2 -0.18 0.04 0.28 -0.04 3.68 3.79 3mb6A1 PRO 184 HD3 -0.21 0.40 0.26 -0.04 3.65 4.06 3mb6A1 GLY 185 H -0.01 0.16 0.28 -0.55 8.43 8.31 3mb6A1 GLY 185 HA2 -0.02 0.01 0.40 -0.51 4.01 3.89 3mb6A1 GLY 185 HA3 -0.07 0.10 0.51 -0.51 4.01 4.04 3mb6A1 GLN 186 H -0.19 0.48 -0.23 -0.55 8.47 7.99 3mb6A1 GLN 186 HA -0.27 0.01 0.43 -0.75 4.36 3.78 3mb6A1 GLN 186 HB2 -0.25 0.00 0.07 -0.04 2.15 1.93 3mb6A1 GLN 186 HB3 -0.44 -0.03 0.13 -0.04 2.02 1.63 3mb6A1 GLN 186 HG2 -1.09 0.06 -0.18 -0.04 2.40 1.15 3mb6A1 GLN 186 HG3 -0.40 -0.03 0.08 -0.04 2.39 1.99 3mb6A1 GLN 186 HE21 0.12 -0.03 0.02 -0.04 6.97 7.04 3mb6A1 GLN 186 HE22 -0.33 0.00 -0.00 -0.04 7.69 7.33 3mb6A1 GLU 187 H -0.30 0.12 0.20 -0.55 8.60 8.07 3mb6A1 GLU 187 HA -0.27 0.10 0.66 -0.75 4.29 4.03 3mb6A1 GLU 187 HB2 -0.18 -0.02 0.15 -0.04 2.09 1.99 3mb6A1 GLU 187 HB3 -0.16 0.00 0.01 -0.04 1.99 1.80 3mb6A1 GLU 187 HG2 -0.19 -0.08 -0.05 -0.04 2.34 1.98 3mb6A1 GLU 187 HG3 -0.16 0.10 -0.00 -0.04 2.34 2.24 3mb6A1 TYR 188 H -0.18 0.62 0.26 -0.55 8.29 8.44 3mb6A1 TYR 188 HA -0.10 0.16 0.93 -0.75 4.56 4.80 3mb6A1 TYR 188 HB2 -0.94 0.03 0.01 -0.04 3.06 2.11 3mb6A1 TYR 188 HB3 -0.15 -0.02 0.01 -0.04 2.98 2.78 3mb6A1 TYR 188 HD2 -0.30 0.02 0.02 -0.04 7.15 6.86 3mb6A1 TYR 188 HE2 -0.06 0.05 0.02 -0.04 6.85 6.83 3mb6A1 ASN 189 H 0.17 0.15 0.11 -0.55 8.53 8.40 3mb6A1 ASN 189 HA 0.09 0.05 0.52 -0.75 4.76 4.67 3mb6A1 ASN 189 HB2 0.08 0.06 0.10 -0.04 2.88 3.08 3mb6A1 ASN 189 HB3 0.12 0.05 0.10 -0.04 2.79 3.02 3mb6A1 ASN 189 HD21 0.05 0.04 0.02 -0.04 7.03 7.10 3mb6A1 ASN 189 HD22 0.06 0.05 -0.02 -0.04 7.74 7.78 3mb6A1 VAL 190 H 0.10 0.18 0.17 -0.55 8.24 8.14 3mb6A1 VAL 190 HA 0.13 0.14 0.50 -0.75 4.13 4.15 3mb6A1 VAL 190 HB 0.02 0.02 0.23 -0.04 2.12 2.34 3mb6A1 VAL 190 HG13 0.12 0.02 -0.16 -0.04 0.97 0.91 3mb6A1 VAL 190 HG23 0.04 -0.01 0.00 -0.04 0.95 0.95 3mb6A1 ARG 191 H 0.06 0.02 -0.30 -0.55 8.46 7.68 3mb6A1 ARG 191 HA 0.01 0.00 0.66 -0.75 4.34 4.25 3mb6A1 ARG 191 HB2 0.04 0.00 0.13 -0.04 1.90 2.03 3mb6A1 ARG 191 HB3 0.04 0.00 0.16 -0.04 1.80 1.96 3mb6A1 ARG 191 HG2 0.02 0.00 -0.03 -0.04 1.67 1.61 3mb6A1 ARG 191 HG3 0.02 0.00 0.02 -0.04 1.67 1.68 3mb6A1 ARG 191 HD2 -0.02 0.05 -0.03 -0.04 3.22 3.18 3mb6A1 ARG 191 HD3 -0.01 -0.04 -0.01 -0.04 3.22 3.13 3mb6A1 VAL 192 H -0.01 0.54 -0.12 -0.55 8.24 8.10 3mb6A1 VAL 192 HA 0.01 0.13 0.73 -0.75 4.13 4.24 3mb6A1 VAL 192 HB -0.01 0.02 0.12 -0.04 2.12 2.22 3mb6A1 VAL 192 HG13 0.07 -0.00 -0.20 -0.04 0.97 0.79 3mb6A1 VAL 192 HG23 -0.06 -0.02 -0.16 -0.04 0.95 0.67 3mb6A1 ALA 193 H -0.01 0.18 0.15 -0.55 8.40 8.18 3mb6A1 ALA 193 HA 0.02 -0.02 0.41 -0.75 4.34 3.99 3mb6A1 ALA 193 HB3 0.05 0.04 -0.07 -0.04 1.41 1.39 3mb6A1 SER 194 H 0.10 0.10 0.02 -0.55 8.46 8.14 3mb6A1 SER 194 HA 0.02 0.00 0.70 -0.75 4.49 4.45 3mb6A1 SER 194 HB2 0.23 0.00 0.03 -0.04 3.95 4.17 3mb6A1 SER 194 HB3 0.07 0.00 0.02 -0.04 3.93 3.98 3mb6A1 ARG 195 H -0.09 0.20 0.08 -0.55 8.46 8.10 3mb6A1 ARG 195 HA -0.04 0.11 0.19 -0.75 4.34 3.84 3mb6A1 ARG 195 HB2 -0.15 0.02 0.06 -0.04 1.90 1.80 3mb6A1 ARG 195 HB3 -0.48 -0.00 0.07 -0.04 1.80 1.35 3mb6A1 ARG 195 HG2 -0.00 0.03 -0.33 -0.04 1.67 1.33 3mb6A1 ARG 195 HG3 -0.06 -0.07 -0.21 -0.04 1.67 1.29 3mb6A1 ARG 195 HD2 -0.03 0.13 -0.14 -0.04 3.22 3.14 3mb6A1 ARG 195 HD3 0.04 -0.11 -0.42 -0.04 3.22 2.69 3mb6A1 TYR 196 H -0.27 0.06 -0.16 -0.55 8.29 7.37 3mb6A1 TYR 196 HA -0.03 0.15 0.25 -0.75 4.56 4.18 3mb6A1 TYR 196 HB2 -0.63 -0.06 0.00 -0.04 3.06 2.33 3mb6A1 TYR 196 HB3 -0.35 0.02 0.13 -0.04 2.98 2.74 3mb6A1 TYR 196 HD2 0.04 -0.02 0.02 -0.04 7.15 7.15 3mb6A1 TYR 196 HE2 0.12 0.15 -0.04 -0.04 6.85 7.04 3mb6A1 PHE 197 H 0.20 0.40 -0.43 -0.55 8.34 7.96 3mb6A1 PHE 197 HA 0.28 0.15 0.73 -0.75 4.62 5.03 3mb6A1 PHE 197 HB2 0.09 -0.08 0.05 -0.04 3.15 3.17 3mb6A1 PHE 197 HB3 0.11 0.03 0.16 -0.04 3.06 3.32 3mb6A1 PHE 197 HD2 0.09 0.02 -0.02 -0.04 7.28 7.33 3mb6A1 PHE 197 HE2 0.13 -0.00 -0.12 -0.04 7.38 7.35 3mb6A1 PHE 197 HZ 0.13 0.01 -0.02 -0.04 7.32 7.40 3mb6A1 LYS 198 H 0.15 0.41 -0.19 -0.55 8.42 8.25 3mb6A1 LYS 198 HA 0.05 -0.04 0.35 -0.75 4.32 3.93 3mb6A1 LYS 198 HB2 0.01 0.12 0.08 -0.04 1.87 2.03 3mb6A1 LYS 198 HB3 -0.07 -0.01 -0.07 -0.04 1.79 1.60 3mb6A1 LYS 198 HG2 -0.02 0.21 -0.04 -0.04 1.46 1.57 3mb6A1 LYS 198 HG3 0.04 -0.05 -0.47 -0.04 1.46 0.93 3mb6A1 LYS 198 HD2 -0.04 -0.06 -0.04 -0.04 1.69 1.51 3mb6A1 LYS 198 HD3 -0.05 0.01 -0.06 -0.04 1.68 1.54 3mb6A1 LYS 198 HE2 -0.02 -0.14 -0.25 -0.04 2.99 2.53 3mb6A1 LYS 198 HE3 -0.05 -0.12 -0.06 -0.04 2.99 2.72 3mb6A1 GLY 199 H -0.11 0.06 0.19 -0.55 8.43 8.02 3mb6A1 GLY 199 HA2 -1.50 0.21 0.53 -0.51 4.01 2.74 3mb6A1 GLY 199 HA3 -0.44 -0.05 0.39 -0.51 4.01 3.40 3mb6A1 PRO 200 HA -0.29 0.07 0.37 -0.51 4.44 4.08 3mb6A1 PRO 200 HB2 -0.18 0.08 -0.00 -0.04 2.28 2.14 3mb6A1 PRO 200 HB3 -0.10 0.04 0.06 -0.04 2.02 1.97 3mb6A1 PRO 200 HG2 -0.82 0.13 0.10 -0.04 2.03 1.40 3mb6A1 PRO 200 HG3 -1.02 0.05 0.04 -0.04 2.03 1.05 3mb6A1 PRO 200 HD2 -1.43 0.10 0.23 -0.04 3.68 2.54 3mb6A1 PRO 200 HD3 -3.00 0.21 0.17 -0.04 3.65 0.99 3mb6A1 GLU 201 H -0.20 0.12 -0.25 -0.55 8.60 7.73 3mb6A1 GLU 201 HA 0.10 0.09 0.38 -0.75 4.29 4.10 3mb6A1 GLU 201 HB2 0.08 0.15 0.01 -0.04 2.09 2.29 3mb6A1 GLU 201 HB3 0.04 -0.00 0.07 -0.04 1.99 2.05 3mb6A1 GLU 201 HG2 -0.24 -0.02 -0.01 -0.04 2.34 2.02 3mb6A1 GLU 201 HG3 -0.16 -0.01 -0.02 -0.04 2.34 2.11 3mb6A1 LEU 202 H -0.19 0.24 -0.22 -0.55 8.37 7.66 3mb6A1 LEU 202 HA -0.06 0.07 0.48 -0.75 4.35 4.09 3mb6A1 LEU 202 HB2 -0.13 0.06 0.06 -0.04 1.64 1.59 3mb6A1 LEU 202 HB3 -0.10 0.21 0.15 -0.04 1.64 1.86 3mb6A1 LEU 202 HG -0.28 -0.15 0.11 -0.04 1.64 1.29 3mb6A1 LEU 202 HD13 -0.15 0.00 0.03 -0.04 0.93 0.78 3mb6A1 LEU 202 HD23 -0.55 -0.01 -0.02 -0.04 0.89 0.27 3mb6A1 LEU 203 H -0.12 0.32 -0.18 -0.55 8.37 7.84 3mb6A1 LEU 203 HA -0.04 0.04 0.34 -0.75 4.35 3.93 3mb6A1 LEU 203 HB2 -0.12 0.03 0.05 -0.04 1.64 1.56 3mb6A1 LEU 203 HB3 -0.03 -0.03 0.09 -0.04 1.64 1.62 3mb6A1 LEU 203 HG -0.14 0.11 -0.18 -0.04 1.64 1.39 3mb6A1 LEU 203 HD13 -0.13 -0.01 -0.23 -0.04 0.93 0.52 3mb6A1 LEU 203 HD23 -0.07 0.04 -0.03 -0.04 0.89 0.79 3mb6A1 VAL 204 H -0.02 0.36 -0.33 -0.55 8.24 7.70 3mb6A1 VAL 204 HA 0.03 0.14 0.92 -0.75 4.13 4.48 3mb6A1 VAL 204 HB -0.06 -0.00 0.05 -0.04 2.12 2.07 3mb6A1 VAL 204 HG13 -0.15 -0.00 -0.11 -0.04 0.97 0.67 3mb6A1 VAL 204 HG23 -0.04 0.04 -0.13 -0.04 0.95 0.79 3mb6A1 ASP 205 H 0.03 0.27 -0.35 -0.55 8.40 7.80 3mb6A1 ASP 205 HA 0.05 0.02 0.30 -0.75 4.63 4.24 3mb6A1 ASP 205 HB2 0.08 -0.06 -0.34 -0.04 2.71 2.34 3mb6A1 ASP 205 HB3 0.07 0.16 0.12 -0.04 2.70 3.01 3mb6A1 TYR 206 H 0.13 0.51 -0.01 -0.55 8.29 8.36 3mb6A1 TYR 206 HA -0.01 0.17 0.88 -0.75 4.56 4.84 3mb6A1 TYR 206 HB2 -0.11 0.07 -0.02 -0.04 3.06 2.95 3mb6A1 TYR 206 HB3 -0.08 -0.12 0.11 -0.04 2.98 2.85 3mb6A1 TYR 206 HD2 -0.13 -0.01 -0.15 -0.04 7.15 6.82 3mb6A1 TYR 206 HE2 -0.04 0.20 -0.10 -0.04 6.85 6.87 3mb6A1 GLN 207 H -0.42 0.24 0.14 -0.55 8.47 7.88 3mb6A1 GLN 207 HA 0.05 0.16 0.20 -0.75 4.36 4.02 3mb6A1 GLN 207 HB2 -0.20 0.05 0.13 -0.04 2.15 2.08 3mb6A1 GLN 207 HB3 -0.13 -0.12 0.15 -0.04 2.02 1.87 3mb6A1 GLN 207 HG2 0.01 0.01 -0.02 -0.04 2.40 2.37 3mb6A1 GLN 207 HG3 -0.05 0.12 -0.02 -0.04 2.39 2.40 3mb6A1 GLN 207 HE21 -0.04 -0.03 -0.13 -0.04 6.97 6.73 3mb6A1 GLN 207 HE22 -0.02 0.28 -0.23 -0.04 7.69 7.68 3mb6A1 MET 208 H -0.95 0.10 -0.12 -0.55 8.47 6.96 3mb6A1 MET 208 HA -0.13 0.00 0.74 -0.75 4.52 4.37 3mb6A1 MET 208 HB2 -0.35 0.00 0.15 -0.04 2.15 1.91 3mb6A1 MET 208 HB3 0.01 0.00 0.22 -0.04 2.03 2.21 3mb6A1 MET 208 HG2 -0.15 0.23 -0.29 -0.04 2.63 2.38 3mb6A1 MET 208 HG3 -0.26 -0.12 -0.07 -0.04 2.56 2.07 3mb6A1 MET 208 HE3 0.04 0.01 0.16 -0.04 2.10 2.26 3mb6A1 TYR 209 H -0.27 0.37 -0.39 -0.55 8.29 7.45 3mb6A1 TYR 209 HA -0.16 0.09 0.51 -0.75 4.56 4.25 3mb6A1 TYR 209 HB2 -0.14 -0.20 0.11 -0.04 3.06 2.78 3mb6A1 TYR 209 HB3 -0.10 0.08 -0.08 -0.04 2.98 2.85 3mb6A1 TYR 209 HD2 -0.09 0.11 -0.15 -0.04 7.15 6.97 3mb6A1 TYR 209 HE2 -0.09 0.00 -0.29 -0.04 6.85 6.43 3mb6A1 ASP 210 H 0.10 0.05 0.11 -0.55 8.40 8.11 3mb6A1 ASP 210 HA -0.30 0.29 0.61 -0.75 4.63 4.47 3mb6A1 ASP 210 HB2 -1.09 -0.11 0.19 -0.04 2.71 1.66 3mb6A1 ASP 210 HB3 -0.39 0.24 -0.22 -0.04 2.70 2.29 3mb6A1 TYR 211 H -1.01 0.29 0.13 -0.55 8.29 7.14 3mb6A1 TYR 211 HA -0.29 0.05 0.43 -0.75 4.56 4.00 3mb6A1 TYR 211 HB2 -0.39 -0.01 0.03 -0.04 3.06 2.64 3mb6A1 TYR 211 HB3 -1.63 0.02 0.10 -0.04 2.98 1.43 3mb6A1 TYR 211 HD2 -0.20 -0.04 -0.04 -0.04 7.15 6.83 3mb6A1 TYR 211 HE2 -0.00 0.11 -0.18 -0.04 6.85 6.74 3mb6A1 SER 212 H -0.01 0.08 -0.42 -0.55 8.46 7.57 3mb6A1 SER 212 HA 0.09 0.09 0.36 -0.75 4.49 4.28 3mb6A1 SER 212 HB2 0.13 0.16 0.13 -0.04 3.95 4.33 3mb6A1 SER 212 HB3 0.10 0.05 0.06 -0.04 3.93 4.10 3mb6A1 LEU 213 H 0.03 0.49 -0.26 -0.55 8.37 8.08 3mb6A1 LEU 213 HA 0.04 0.04 0.56 -0.75 4.35 4.23 3mb6A1 LEU 213 HB2 -0.17 -0.00 0.13 -0.04 1.64 1.56 3mb6A1 LEU 213 HB3 -0.02 0.07 0.11 -0.04 1.64 1.77 3mb6A1 LEU 213 HG -0.03 -0.05 -0.20 -0.04 1.64 1.32 3mb6A1 LEU 213 HD13 -0.22 -0.00 0.11 -0.04 0.93 0.78 3mb6A1 LEU 213 HD23 -0.34 0.02 -0.06 -0.04 0.89 0.48 3mb6A1 ASP 214 H 0.11 0.42 -0.06 -0.55 8.40 8.32 3mb6A1 ASP 214 HA 0.09 -0.03 0.41 -0.75 4.63 4.34 3mb6A1 ASP 214 HB2 0.32 0.26 0.18 -0.04 2.71 3.42 3mb6A1 ASP 214 HB3 0.12 0.02 0.07 -0.04 2.70 2.86 3mb6A1 MET 215 H 0.14 0.25 -0.37 -0.55 8.47 7.95 3mb6A1 MET 215 HA 0.06 0.03 0.46 -0.75 4.52 4.32 3mb6A1 MET 215 HB2 0.11 0.15 0.16 -0.04 2.15 2.54 3mb6A1 MET 215 HB3 0.06 0.07 0.08 -0.04 2.03 2.19 3mb6A1 MET 215 HG2 0.17 -0.06 0.02 -0.04 2.63 2.71 3mb6A1 MET 215 HG3 0.12 0.23 0.05 -0.04 2.56 2.92 3mb6A1 MET 215 HE3 0.09 0.06 -0.18 -0.04 2.10 2.03 3mb6A1 TRP 216 H 0.26 0.35 -0.03 -0.55 7.97 8.00 3mb6A1 TRP 216 HA -0.01 0.13 0.53 -0.75 4.62 4.51 3mb6A1 TRP 216 HB2 -0.02 0.04 0.19 -0.04 3.23 3.40 3mb6A1 TRP 216 HB3 -0.00 0.08 0.23 -0.04 3.23 3.50 3mb6A1 TRP 216 HD1 0.06 0.18 -0.50 -0.04 7.22 6.92 3mb6A1 TRP 216 HE1 0.02 0.12 -0.25 -0.04 10.20 10.05 3mb6A1 TRP 216 HE3 -0.07 0.15 0.08 -0.04 7.59 7.70 3mb6A1 TRP 216 HZ2 -0.52 0.02 -0.06 -0.04 7.44 6.84 3mb6A1 TRP 216 HZ3 -0.20 -0.11 -0.53 -0.04 7.13 6.25 3mb6A1 TRP 216 HH2 -0.36 -0.01 -0.13 -0.04 7.19 6.65 3mb6A1 SER 217 H 0.26 0.39 -0.08 -0.55 8.46 8.49 3mb6A1 SER 217 HA 0.32 0.09 0.40 -0.75 4.49 4.54 3mb6A1 SER 217 HB2 0.07 0.02 0.15 -0.04 3.95 4.16 3mb6A1 SER 217 HB3 0.10 0.13 0.06 -0.04 3.93 4.19 3mb6A1 LEU 218 H 0.01 0.49 -0.25 -0.55 8.37 8.07 3mb6A1 LEU 218 HA -0.04 -0.03 0.38 -0.75 4.35 3.91 3mb6A1 LEU 218 HB2 -0.03 0.03 0.10 -0.04 1.64 1.70 3mb6A1 LEU 218 HB3 -0.05 0.12 0.13 -0.04 1.64 1.79 3mb6A1 LEU 218 HG -0.05 -0.04 -0.15 -0.04 1.64 1.36 3mb6A1 LEU 218 HD13 -0.02 -0.01 -0.02 -0.04 0.93 0.83 3mb6A1 LEU 218 HD23 0.05 0.01 -0.07 -0.04 0.89 0.84 3mb6A1 GLY 219 H -0.20 0.59 -0.20 -0.55 8.43 8.06 3mb6A1 GLY 219 HA2 -0.43 -0.03 0.42 -0.51 4.01 3.47 3mb6A1 GLY 219 HA3 -0.46 0.11 0.27 -0.51 4.01 3.41 3mb6A1 CYS 220 H -0.27 0.56 -0.19 -0.55 8.50 8.06 3mb6A1 CYS 220 HA -0.24 -0.00 0.48 -0.75 4.58 4.06 3mb6A1 CYS 220 HB2 0.27 0.17 0.17 -0.04 2.97 3.54 3mb6A1 CYS 220 HB3 -0.07 -0.10 0.05 -0.04 2.97 2.80 3mb6A1 MET 221 H 0.09 0.52 -0.19 -0.55 8.47 8.35 3mb6A1 MET 221 HA 0.31 -0.05 0.46 -0.75 4.52 4.49 3mb6A1 MET 221 HB2 0.04 0.23 0.14 -0.04 2.15 2.52 3mb6A1 MET 221 HB3 0.18 -0.06 -0.04 -0.04 2.03 2.08 3mb6A1 MET 221 HG2 0.10 -0.11 -0.03 -0.04 2.63 2.55 3mb6A1 MET 221 HG3 0.06 0.34 -0.01 -0.04 2.56 2.91 3mb6A1 MET 221 HE3 0.05 0.01 -0.13 -0.04 2.10 1.99 3mb6A1 LEU 222 H -0.15 0.62 -0.07 -0.55 8.37 8.22 3mb6A1 LEU 222 HA -0.12 0.02 0.33 -0.75 4.35 3.83 3mb6A1 LEU 222 HB2 -0.21 0.03 0.06 -0.04 1.64 1.48 3mb6A1 LEU 222 HB3 -0.43 0.09 0.16 -0.04 1.64 1.42 3mb6A1 LEU 222 HG -0.50 -0.02 -0.19 -0.04 1.64 0.89 3mb6A1 LEU 222 HD13 -0.11 -0.01 -0.01 -0.04 0.93 0.76 3mb6A1 LEU 222 HD23 -0.69 -0.00 -0.05 -0.04 0.89 0.10 3mb6A1 ALA 223 H -0.44 0.67 -0.12 -0.55 8.40 7.97 3mb6A1 ALA 223 HA -0.80 0.03 0.36 -0.75 4.34 3.17 3mb6A1 ALA 223 HB3 -1.12 0.04 0.10 -0.04 1.41 0.38 3mb6A1 SER 224 H -0.17 0.44 -0.23 -0.55 8.46 7.95 3mb6A1 SER 224 HA -0.02 0.00 0.37 -0.75 4.49 4.08 3mb6A1 SER 224 HB2 0.05 0.16 0.19 -0.04 3.95 4.31 3mb6A1 SER 224 HB3 0.10 0.07 0.15 -0.04 3.93 4.21 3mb6A1 MET 225 H -0.18 0.46 -0.26 -0.55 8.47 7.94 3mb6A1 MET 225 HA -0.34 0.13 0.45 -0.75 4.52 4.01 3mb6A1 MET 225 HB2 -0.12 0.04 0.17 -0.04 2.15 2.20 3mb6A1 MET 225 HB3 -0.12 0.00 0.00 -0.04 2.03 1.87 3mb6A1 MET 225 HG2 -0.29 0.08 0.01 -0.04 2.63 2.39 3mb6A1 MET 225 HG3 0.08 0.14 0.02 -0.04 2.56 2.75 3mb6A1 MET 225 HE3 0.17 -0.01 -0.19 -0.04 2.10 2.03 3mb6A1 ILE 226 H -0.37 0.59 0.07 -0.55 8.25 7.99 3mb6A1 ILE 226 HA -0.28 0.09 0.38 -0.75 4.18 3.62 3mb6A1 ILE 226 HB -0.47 0.01 -0.09 -0.04 1.89 1.31 3mb6A1 ILE 226 HG12 -0.87 0.14 0.01 -0.04 1.49 0.73 3mb6A1 ILE 226 HG13 -1.70 0.05 -0.18 -0.04 1.21 -0.66 3mb6A1 ILE 226 HG23 -0.28 -0.01 0.03 -0.04 0.93 0.63 3mb6A1 ILE 226 HD13 -0.83 -0.05 -0.13 -0.04 0.88 -0.16 3mb6A1 PHE 227 H -0.31 0.39 -0.23 -0.55 8.34 7.64 3mb6A1 PHE 227 HA -0.14 0.13 0.70 -0.75 4.62 4.57 3mb6A1 PHE 227 HB2 -0.08 0.09 0.01 -0.04 3.15 3.14 3mb6A1 PHE 227 HB3 0.06 0.05 0.04 -0.04 3.06 3.17 3mb6A1 PHE 227 HD2 -0.42 0.04 -0.11 -0.04 7.28 6.75 3mb6A1 PHE 227 HE2 -0.29 -0.06 -0.12 -0.04 7.38 6.87 3mb6A1 PHE 227 HZ 0.04 -0.09 -0.06 -0.04 7.32 7.17 3mb6A1 ARG 228 H -0.09 0.21 -0.47 -0.55 8.46 7.56 3mb6A1 ARG 228 HA -0.09 0.06 0.32 -0.75 4.34 3.88 3mb6A1 ARG 228 HB2 0.10 0.08 -0.14 -0.04 1.90 1.90 3mb6A1 ARG 228 HB3 0.04 -0.07 0.18 -0.04 1.80 1.91 3mb6A1 ARG 228 HG2 -0.07 0.16 -0.04 -0.04 1.67 1.68 3mb6A1 ARG 228 HG3 0.03 -0.01 -0.09 -0.04 1.67 1.55 3mb6A1 ARG 228 HD2 0.04 -0.06 0.04 -0.04 3.22 3.20 3mb6A1 ARG 228 HD3 -0.04 -0.07 0.09 -0.04 3.22 3.16 3mb6A1 LYS 229 H 0.01 0.27 -0.10 -0.55 8.42 8.03 3mb6A1 LYS 229 HA 0.03 0.14 0.68 -0.75 4.32 4.42 3mb6A1 LYS 229 HB2 0.16 0.16 -0.25 -0.04 1.87 1.89 3mb6A1 LYS 229 HB3 0.22 -0.14 -0.07 -0.04 1.79 1.76 3mb6A1 LYS 229 HG2 -0.06 0.16 -0.29 -0.04 1.46 1.23 3mb6A1 LYS 229 HG3 0.00 0.00 -0.06 -0.04 1.46 1.36 3mb6A1 LYS 229 HD2 0.05 0.02 -0.05 -0.04 1.69 1.67 3mb6A1 LYS 229 HD3 -0.19 -0.08 -0.03 -0.04 1.68 1.35 3mb6A1 LYS 229 HE2 -0.05 -0.04 -0.03 -0.04 2.99 2.83 3mb6A1 LYS 229 HE3 -0.24 -0.04 -0.00 -0.04 2.99 2.67 3mb6A1 GLU 230 H -0.05 0.27 -0.03 -0.55 8.60 8.24 3mb6A1 GLU 230 HA -0.04 -0.02 0.80 -0.75 4.29 4.27 3mb6A1 GLU 230 HB2 -0.04 0.00 -0.12 -0.04 2.09 1.89 3mb6A1 GLU 230 HB3 -0.03 0.06 0.08 -0.04 1.99 2.06 3mb6A1 GLU 230 HG2 0.01 0.04 -0.23 -0.04 2.34 2.13 3mb6A1 GLU 230 HG3 0.18 -0.09 -0.04 -0.04 2.34 2.35 3mb6A1 PRO 231 HA -0.10 0.03 0.36 -0.51 4.44 4.22 3mb6A1 PRO 231 HB2 -0.43 0.02 -0.10 -0.04 2.28 1.73 3mb6A1 PRO 231 HB3 -0.42 -0.05 0.04 -0.04 2.02 1.55 3mb6A1 PRO 231 HG2 -0.86 0.01 -0.38 -0.04 2.03 0.77 3mb6A1 PRO 231 HG3 -2.35 -0.01 -0.04 -0.04 2.03 -0.41 3mb6A1 PRO 231 HD2 -1.11 0.16 0.31 -0.04 3.68 3.00 3mb6A1 PRO 231 HD3 -0.74 0.07 0.04 -0.04 3.65 2.98 3mb6A1 PHE 232 H -0.07 0.07 0.09 -0.55 8.34 7.88 3mb6A1 PHE 232 HA -0.25 0.19 0.35 -0.75 4.62 4.16 3mb6A1 PHE 232 HB2 -0.29 -0.07 -0.01 -0.04 3.15 2.74 3mb6A1 PHE 232 HB3 -0.56 -0.03 0.11 -0.04 3.06 2.54 3mb6A1 PHE 232 HD2 -1.12 0.02 -0.13 -0.04 7.28 6.00 3mb6A1 PHE 232 HE2 -0.65 0.02 -0.06 -0.04 7.38 6.65 3mb6A1 PHE 232 HZ -1.58 0.00 -0.05 -0.04 7.32 5.65 3mb6A1 PHE 233 H -0.05 0.08 -0.05 -0.55 8.34 7.76 3mb6A1 PHE 233 HA -0.17 0.19 0.71 -0.75 4.62 4.59 3mb6A1 PHE 233 HB2 0.06 0.08 0.18 -0.04 3.15 3.42 3mb6A1 PHE 233 HB3 0.07 -0.01 -0.04 -0.04 3.06 3.05 3mb6A1 PHE 233 HD2 0.02 0.08 -0.12 -0.04 7.28 7.23 3mb6A1 PHE 233 HE2 -0.11 0.02 -0.04 -0.04 7.38 7.21 3mb6A1 PHE 233 HZ 0.24 0.00 -0.04 -0.04 7.32 7.48 3mb6A1 HIS 234 H 0.08 0.25 -0.10 -0.55 8.41 8.09 3mb6A1 HIS 234 HA -0.30 0.11 0.42 -0.75 4.63 4.11 3mb6A1 HIS 234 HB2 -0.19 0.17 -0.20 -0.04 3.26 3.01 3mb6A1 HIS 234 HB3 -0.07 -0.01 0.09 -0.04 3.20 3.16 3mb6A1 HIS 234 HD2 -0.09 0.03 -0.21 -0.04 6.97 6.65 3mb6A1 HIS 234 HE1 -0.03 0.00 -0.01 -0.04 7.75 7.67 3mb6A1 GLY 235 H 0.32 0.23 -0.10 -0.55 8.43 8.34 3mb6A1 GLY 235 HA2 0.05 0.08 0.20 -0.51 4.01 3.83 3mb6A1 GLY 235 HA3 0.10 -0.00 0.08 -0.51 4.01 3.68 3mb6A1 HIS 236 H -0.12 0.09 0.11 -0.55 8.41 7.95 3mb6A1 HIS 236 HA 0.08 0.00 0.73 -0.75 4.63 4.69 3mb6A1 HIS 236 HB2 0.02 0.04 0.13 -0.04 3.26 3.41 3mb6A1 HIS 236 HB3 -0.01 0.00 0.08 -0.04 3.20 3.24 3mb6A1 HIS 236 HD2 0.04 -0.00 -0.23 -0.04 6.97 6.74 3mb6A1 HIS 236 HE1 0.03 0.07 -0.00 -0.04 7.75 7.80 3mb6A1 ASP 237 H -0.17 0.10 -0.03 -0.55 8.40 7.75 3mb6A1 ASP 237 HA 0.01 0.24 0.37 -0.75 4.63 4.49 3mb6A1 ASP 237 HB2 0.03 -0.05 0.19 -0.04 2.71 2.84 3mb6A1 ASP 237 HB3 0.13 0.27 0.03 -0.04 2.70 3.08 3mb6A1 ASN 238 H -0.16 0.26 0.13 -0.55 8.53 8.20 3mb6A1 ASN 238 HA -0.12 0.12 0.35 -0.75 4.76 4.36 3mb6A1 ASN 238 HB2 -0.50 0.01 0.10 -0.04 2.88 2.45 3mb6A1 ASN 238 HB3 -0.27 0.11 0.06 -0.04 2.79 2.65 3mb6A1 ASN 238 HD21 -0.08 0.03 -0.03 -0.04 7.03 6.91 3mb6A1 ASN 238 HD22 -0.09 -0.07 -0.12 -0.04 7.74 7.42 3mb6A1 TYR 239 H -0.18 0.03 -0.25 -0.55 8.29 7.34 3mb6A1 TYR 239 HA 0.18 0.23 0.54 -0.75 4.56 4.74 3mb6A1 TYR 239 HB2 -0.13 -0.05 0.04 -0.04 3.06 2.87 3mb6A1 TYR 239 HB3 -0.38 0.08 -0.05 -0.04 2.98 2.60 3mb6A1 TYR 239 HD2 -0.24 0.01 -0.01 -0.04 7.15 6.87 3mb6A1 TYR 239 HE2 -0.04 0.05 -0.00 -0.04 6.85 6.81 3mb6A1 ASP 240 H -0.07 0.02 -0.10 -0.55 8.40 7.71 3mb6A1 ASP 240 HA 0.02 0.16 0.44 -0.75 4.63 4.49 3mb6A1 ASP 240 HB2 -0.66 0.11 0.09 -0.04 2.71 2.21 3mb6A1 ASP 240 HB3 -0.53 -0.28 0.14 -0.04 2.70 1.98 3mb6A1 GLN 241 H -0.02 0.38 -0.42 -0.55 8.47 7.87 3mb6A1 GLN 241 HA 0.06 -0.03 0.35 -0.75 4.36 3.98 3mb6A1 GLN 241 HB2 0.02 0.02 -0.01 -0.04 2.15 2.14 3mb6A1 GLN 241 HB3 -0.01 0.17 0.03 -0.04 2.02 2.17 3mb6A1 GLN 241 HG2 0.04 0.15 -0.05 -0.04 2.40 2.50 3mb6A1 GLN 241 HG3 0.03 0.00 -0.19 -0.04 2.39 2.19 3mb6A1 GLN 241 HE21 0.30 0.29 0.09 -0.04 6.97 7.61 3mb6A1 GLN 241 HE22 0.20 0.06 -0.03 -0.04 7.69 7.88 3mb6A1 LEU 242 H 0.08 0.35 -0.23 -0.55 8.37 8.02 3mb6A1 LEU 242 HA -0.07 0.03 0.51 -0.75 4.35 4.07 3mb6A1 LEU 242 HB2 -0.03 0.05 0.10 -0.04 1.64 1.72 3mb6A1 LEU 242 HB3 0.07 0.12 0.10 -0.04 1.64 1.89 3mb6A1 LEU 242 HG -0.24 -0.02 -0.14 -0.04 1.64 1.20 3mb6A1 LEU 242 HD13 -0.12 -0.02 0.01 -0.04 0.93 0.75 3mb6A1 LEU 242 HD23 -0.76 0.02 -0.08 -0.04 0.89 0.03 3mb6A1 VAL 243 H 0.12 0.31 -0.21 -0.55 8.24 7.91 3mb6A1 VAL 243 HA 0.06 0.06 0.40 -0.75 4.13 3.90 3mb6A1 VAL 243 HB 0.07 0.04 0.12 -0.04 2.12 2.31 3mb6A1 VAL 243 HG13 0.08 0.03 -0.08 -0.04 0.97 0.97 3mb6A1 VAL 243 HG23 0.22 0.03 -0.11 -0.04 0.95 1.05 3mb6A1 ARG 244 H 0.02 0.52 -0.24 -0.55 8.46 8.21 3mb6A1 ARG 244 HA 0.01 0.07 0.25 -0.75 4.34 3.91 3mb6A1 ARG 244 HB2 0.08 0.12 -0.01 -0.04 1.90 2.05 3mb6A1 ARG 244 HB3 0.13 -0.05 -0.07 -0.04 1.80 1.77 3mb6A1 ARG 244 HG2 0.04 0.14 -0.18 -0.04 1.67 1.63 3mb6A1 ARG 244 HG3 0.08 -0.12 -0.56 -0.04 1.67 1.04 3mb6A1 ARG 244 HD2 0.02 0.03 -0.07 -0.04 3.22 3.16 3mb6A1 ARG 244 HD3 0.02 -0.01 -0.13 -0.04 3.22 3.06 3mb6A1 ILE 245 H -0.09 0.38 -0.29 -0.55 8.25 7.70 3mb6A1 ILE 245 HA -0.47 0.04 0.45 -0.75 4.18 3.45 3mb6A1 ILE 245 HB -0.14 0.12 0.14 -0.04 1.89 1.96 3mb6A1 ILE 245 HG12 -1.33 -0.04 -0.01 -0.04 1.49 0.06 3mb6A1 ILE 245 HG13 -0.40 0.11 0.03 -0.04 1.21 0.91 3mb6A1 ILE 245 HG23 -0.20 -0.03 -0.13 -0.04 0.93 0.54 3mb6A1 ILE 245 HD13 -0.18 -0.01 -0.09 -0.04 0.88 0.56 3mb6A1 ALA 246 H 0.00 0.62 -0.15 -0.55 8.40 8.32 3mb6A1 ALA 246 HA 0.19 -0.05 0.23 -0.75 4.34 3.95 3mb6A1 ALA 246 HB3 0.07 0.03 0.00 -0.04 1.41 1.47 3mb6A1 LYS 247 H -0.08 0.48 -0.38 -0.55 8.42 7.89 3mb6A1 LYS 247 HA -0.31 0.02 0.45 -0.75 4.32 3.73 3mb6A1 LYS 247 HB2 -0.10 0.12 0.08 -0.04 1.87 1.93 3mb6A1 LYS 247 HB3 -0.14 -0.04 0.07 -0.04 1.79 1.64 3mb6A1 LYS 247 HG2 -1.07 -0.04 -0.01 -0.04 1.46 0.30 3mb6A1 LYS 247 HG3 -0.48 0.13 -0.03 -0.04 1.46 1.05 3mb6A1 LYS 247 HD2 -0.09 -0.04 -0.10 -0.04 1.69 1.41 3mb6A1 LYS 247 HD3 -0.11 -0.01 -0.02 -0.04 1.68 1.50 3mb6A1 LYS 247 HE2 -0.06 -0.01 -0.02 -0.04 2.99 2.85 3mb6A1 LYS 247 HE3 -0.03 0.04 -0.06 -0.04 2.99 2.90 3mb6A1 VAL 248 H 0.06 0.37 -0.48 -0.55 8.24 7.64 3mb6A1 VAL 248 HA 0.08 0.16 0.91 -0.75 4.13 4.53 3mb6A1 VAL 248 HB 0.34 0.05 0.17 -0.04 2.12 2.63 3mb6A1 VAL 248 HG13 -0.03 -0.02 -0.08 -0.04 0.97 0.79 3mb6A1 VAL 248 HG23 0.09 0.04 -0.08 -0.04 0.95 0.96 3mb6A1 LEU 249 H 0.06 0.62 0.22 -0.55 8.37 8.72 3mb6A1 LEU 249 HA -0.04 0.00 0.54 -0.75 4.35 4.09 3mb6A1 LEU 249 HB2 -0.18 0.00 0.01 -0.04 1.64 1.43 3mb6A1 LEU 249 HB3 -0.12 0.00 0.05 -0.04 1.64 1.53 3mb6A1 LEU 249 HG 0.02 0.00 0.03 -0.04 1.64 1.65 3mb6A1 LEU 249 HD13 0.19 -0.02 -0.03 -0.04 0.93 1.02 3mb6A1 LEU 249 HD23 -0.40 -0.01 -0.15 -0.04 0.89 0.29 3mb6A1 GLY 250 H 0.11 0.38 -0.20 -0.55 8.43 8.18 3mb6A1 GLY 250 HA2 0.14 0.24 -0.07 -0.51 4.01 3.81 3mb6A1 GLY 250 HA3 0.11 -0.04 0.25 -0.51 4.01 3.82 3mb6A1 THR 251 H 0.13 0.54 0.28 -0.55 8.28 8.68 3mb6A1 THR 251 HA -0.03 0.11 0.64 -0.75 4.39 4.37 3mb6A1 THR 251 HB 0.14 0.03 0.06 -0.04 4.32 4.51 3mb6A1 THR 251 HG23 0.12 0.09 -0.09 -0.04 1.22 1.30 3mb6A1 GLU 252 H 0.09 0.19 0.03 -0.55 8.60 8.36 3mb6A1 GLU 252 HA 0.14 0.11 0.45 -0.75 4.29 4.23 3mb6A1 GLU 252 HB2 0.07 -0.00 0.14 -0.04 2.09 2.25 3mb6A1 GLU 252 HB3 0.06 0.05 0.04 -0.04 1.99 2.11 3mb6A1 GLU 252 HG2 0.07 0.02 0.03 -0.04 2.34 2.42 3mb6A1 GLU 252 HG3 0.06 -0.00 0.08 -0.04 2.34 2.43 3mb6A1 ASP 253 H 0.10 0.19 -0.17 -0.55 8.40 7.98 3mb6A1 ASP 253 HA 0.07 0.07 0.43 -0.75 4.63 4.44 3mb6A1 ASP 253 HB2 0.34 0.19 0.04 -0.04 2.71 3.24 3mb6A1 ASP 253 HB3 0.30 -0.08 0.04 -0.04 2.70 2.92 3mb6A1 LEU 254 H -0.25 0.25 -0.40 -0.55 8.37 7.42 3mb6A1 LEU 254 HA -1.14 -0.02 0.49 -0.75 4.35 2.93 3mb6A1 LEU 254 HB2 -0.91 0.02 0.07 -0.04 1.64 0.79 3mb6A1 LEU 254 HB3 -0.48 0.15 0.17 -0.04 1.64 1.44 3mb6A1 LEU 254 HG -0.62 0.02 -0.22 -0.04 1.64 0.78 3mb6A1 LEU 254 HD13 -0.38 -0.03 -0.01 -0.04 0.93 0.47 3mb6A1 LEU 254 HD23 -0.37 0.00 -0.05 -0.04 0.89 0.44 3mb6A1 TYR 255 H -0.11 0.64 -0.03 -0.55 8.29 8.24 3mb6A1 TYR 255 HA -0.09 0.02 0.45 -0.75 4.56 4.18 3mb6A1 TYR 255 HB2 -0.05 0.07 0.17 -0.04 3.06 3.21 3mb6A1 TYR 255 HB3 -0.04 -0.00 0.03 -0.04 2.98 2.92 3mb6A1 TYR 255 HD2 -0.05 0.01 -0.02 -0.04 7.15 7.05 3mb6A1 TYR 255 HE2 -0.03 0.01 -0.03 -0.04 6.85 6.77 3mb6A1 ASP 256 H 0.05 0.58 -0.10 -0.55 8.40 8.38 3mb6A1 ASP 256 HA 0.04 0.05 0.44 -0.75 4.63 4.40 3mb6A1 ASP 256 HB2 0.06 0.02 0.15 -0.04 2.71 2.90 3mb6A1 ASP 256 HB3 0.05 -0.03 0.00 -0.04 2.70 2.68 3mb6A1 TYR 257 H 0.06 0.46 -0.30 -0.55 8.29 7.96 3mb6A1 TYR 257 HA 0.03 -0.03 0.38 -0.75 4.56 4.20 3mb6A1 TYR 257 HB2 -0.02 -0.07 0.06 -0.04 3.06 2.99 3mb6A1 TYR 257 HB3 -0.23 0.19 0.19 -0.04 2.98 3.09 3mb6A1 TYR 257 HD2 0.01 0.01 -0.06 -0.04 7.15 7.07 3mb6A1 TYR 257 HE2 -0.16 -0.09 -0.13 -0.04 6.85 6.43 3mb6A1 ILE 258 H -0.08 0.59 0.01 -0.55 8.25 8.22 3mb6A1 ILE 258 HA -0.32 -0.02 0.38 -0.75 4.18 3.47 3mb6A1 ILE 258 HB -0.10 0.15 0.01 -0.04 1.89 1.91 3mb6A1 ILE 258 HG12 -0.06 0.07 0.15 -0.04 1.49 1.61 3mb6A1 ILE 258 HG13 0.03 0.10 -0.01 -0.04 1.21 1.28 3mb6A1 ILE 258 HG23 -0.22 -0.01 -0.04 -0.04 0.93 0.62 3mb6A1 ILE 258 HD13 0.04 -0.03 -0.02 -0.04 0.88 0.83 3mb6A1 ASP 259 H -0.00 0.59 -0.20 -0.55 8.40 8.24 3mb6A1 ASP 259 HA -0.01 0.04 0.47 -0.75 4.63 4.37 3mb6A1 ASP 259 HB2 0.01 0.07 0.15 -0.04 2.71 2.89 3mb6A1 ASP 259 HB3 -0.01 -0.04 0.03 -0.04 2.70 2.63 3mb6A1 LYS 260 H -0.06 0.50 -0.13 -0.55 8.42 8.19 3mb6A1 LYS 260 HA -0.16 0.02 0.46 -0.75 4.32 3.89 3mb6A1 LYS 260 HB2 -0.13 -0.03 0.14 -0.04 1.87 1.81 3mb6A1 LYS 260 HB3 -0.17 0.12 0.21 -0.04 1.79 1.91 3mb6A1 LYS 260 HG2 -1.41 0.02 -0.28 -0.04 1.46 -0.26 3mb6A1 LYS 260 HG3 -0.42 0.01 0.03 -0.04 1.46 1.04 3mb6A1 LYS 260 HD2 -0.14 -0.01 -0.00 -0.04 1.69 1.50 3mb6A1 LYS 260 HD3 -0.12 -0.09 -0.01 -0.04 1.68 1.42 3mb6A1 LYS 260 HE2 -0.58 0.01 -0.05 -0.04 2.99 2.34 3mb6A1 LYS 260 HE3 -0.23 0.05 -0.02 -0.04 2.99 2.74 3mb6A1 TYR 261 H -0.08 0.33 -0.23 -0.55 8.29 7.76 3mb6A1 TYR 261 HA -0.06 0.18 0.82 -0.75 4.56 4.74 3mb6A1 TYR 261 HB2 -0.43 -0.01 0.07 -0.04 3.06 2.64 3mb6A1 TYR 261 HB3 -0.29 0.03 0.15 -0.04 2.98 2.83 3mb6A1 TYR 261 HD2 -0.25 0.26 -0.04 -0.04 7.15 7.08 3mb6A1 TYR 261 HE2 0.09 -0.06 -0.03 -0.04 6.85 6.82 3mb6A1 ASN 262 H -0.03 0.30 -0.46 -0.55 8.53 7.80 3mb6A1 ASN 262 HA 0.00 0.02 0.32 -0.75 4.76 4.35 3mb6A1 ASN 262 HB2 0.04 -0.02 -0.05 -0.04 2.88 2.82 3mb6A1 ASN 262 HB3 0.03 0.04 0.21 -0.04 2.79 3.02 3mb6A1 ASN 262 HD21 -0.00 -0.07 0.01 -0.04 7.03 6.92 3mb6A1 ASN 262 HD22 0.01 0.10 0.02 -0.04 7.74 7.84 3mb6A1 ILE 263 H -0.01 0.51 -0.11 -0.55 8.25 8.09 3mb6A1 ILE 263 HA 0.05 0.12 0.62 -0.75 4.18 4.21 3mb6A1 ILE 263 HB -0.11 -0.12 0.07 -0.04 1.89 1.69 3mb6A1 ILE 263 HG12 0.17 0.02 -0.05 -0.04 1.49 1.59 3mb6A1 ILE 263 HG13 0.03 0.13 -0.16 -0.04 1.21 1.17 3mb6A1 ILE 263 HG23 -0.01 -0.03 -0.27 -0.04 0.93 0.58 3mb6A1 ILE 263 HD13 -0.50 -0.04 -0.08 -0.04 0.88 0.22 3mb6A1 GLU 264 H 0.04 0.21 0.10 -0.55 8.60 8.40 3mb6A1 GLU 264 HA 0.04 0.10 0.86 -0.75 4.29 4.54 3mb6A1 GLU 264 HB2 0.03 0.06 -0.01 -0.04 2.09 2.13 3mb6A1 GLU 264 HB3 0.04 -0.02 0.07 -0.04 1.99 2.04 3mb6A1 GLU 264 HG2 0.06 0.20 -0.13 -0.04 2.34 2.43 3mb6A1 GLU 264 HG3 0.04 -0.04 0.02 -0.04 2.34 2.32 3mb6A1 LEU 265 H 0.05 0.11 0.03 -0.55 8.37 8.02 3mb6A1 LEU 265 HA 0.06 0.07 0.56 -0.75 4.35 4.28 3mb6A1 LEU 265 HB2 0.10 -0.02 0.03 -0.04 1.64 1.72 3mb6A1 LEU 265 HB3 0.19 0.06 -0.06 -0.04 1.64 1.78 3mb6A1 LEU 265 HG -0.12 0.02 -0.02 -0.04 1.64 1.48 3mb6A1 LEU 265 HD13 -0.27 -0.01 -0.05 -0.04 0.93 0.56 3mb6A1 LEU 265 HD23 -0.35 0.01 0.00 -0.04 0.89 0.51 3mb6A1 ASP 266 H 0.26 0.14 0.16 -0.55 8.40 8.41 3mb6A1 ASP 266 HA 0.10 0.17 0.55 -0.75 4.63 4.70 3mb6A1 ASP 266 HB2 0.22 0.13 0.17 -0.04 2.71 3.19 3mb6A1 ASP 266 HB3 0.24 -0.08 0.16 -0.04 2.70 2.97 3mb6A1 PRO 267 HA 0.07 0.10 0.41 -0.51 4.44 4.51 3mb6A1 PRO 267 HB2 0.00 0.02 -0.02 -0.04 2.28 2.24 3mb6A1 PRO 267 HB3 0.03 0.09 0.12 -0.04 2.02 2.21 3mb6A1 PRO 267 HG2 -0.01 -0.03 0.05 -0.04 2.03 1.99 3mb6A1 PRO 267 HG3 0.01 0.09 0.07 -0.04 2.03 2.17 3mb6A1 PRO 267 HD2 0.03 0.05 0.27 -0.04 3.68 3.99 3mb6A1 PRO 267 HD3 0.05 0.27 0.21 -0.04 3.65 4.13 3mb6A1 ARG 268 H -0.09 0.07 -0.56 -0.55 8.46 7.33 3mb6A1 ARG 268 HA -0.16 0.09 0.39 -0.75 4.34 3.91 3mb6A1 ARG 268 HB2 -0.33 0.02 0.04 -0.04 1.90 1.59 3mb6A1 ARG 268 HB3 -0.61 0.01 -0.05 -0.04 1.80 1.11 3mb6A1 ARG 268 HG2 -0.50 -0.02 -0.11 -0.04 1.67 1.00 3mb6A1 ARG 268 HG3 -0.35 0.04 0.02 -0.04 1.67 1.33 3mb6A1 ARG 268 HD2 -1.73 -0.05 -0.06 -0.04 3.22 1.33 3mb6A1 ARG 268 HD3 -0.86 -0.00 -0.03 -0.04 3.22 2.28 3mb6A1 PHE 269 H 0.06 0.61 -0.29 -0.55 8.34 8.16 3mb6A1 PHE 269 HA 0.02 0.03 0.41 -0.75 4.62 4.32 3mb6A1 PHE 269 HB2 0.03 0.16 0.03 -0.04 3.15 3.33 3mb6A1 PHE 269 HB3 0.03 -0.04 0.04 -0.04 3.06 3.04 3mb6A1 PHE 269 HD2 0.04 0.07 0.02 -0.04 7.28 7.37 3mb6A1 PHE 269 HE2 0.11 0.12 0.08 -0.04 7.38 7.65 3mb6A1 PHE 269 HZ 0.15 0.08 0.08 -0.04 7.32 7.59 3mb6A1 ASN 270 H 0.09 0.48 -0.33 -0.55 8.53 8.23 3mb6A1 ASN 270 HA 0.11 0.03 0.35 -0.75 4.76 4.50 3mb6A1 ASN 270 HB2 0.04 0.14 0.11 -0.04 2.88 3.12 3mb6A1 ASN 270 HB3 0.04 -0.01 0.03 -0.04 2.79 2.81 3mb6A1 ASN 270 HD21 0.06 -0.01 0.03 -0.04 7.03 7.07 3mb6A1 ASN 270 HD22 0.04 0.06 0.10 -0.04 7.74 7.89 3mb6A1 ASP 271 H 0.02 0.26 -0.27 -0.55 8.40 7.86 3mb6A1 ASP 271 HA 0.03 0.17 0.68 -0.75 4.63 4.76 3mb6A1 ASP 271 HB2 -0.01 0.05 0.04 -0.04 2.71 2.74 3mb6A1 ASP 271 HB3 0.00 -0.00 0.09 -0.04 2.70 2.76 3mb6A1 ILE 272 H 0.09 0.26 -0.31 -0.55 8.25 7.74 3mb6A1 ILE 272 HA 0.08 0.25 0.98 -0.75 4.18 4.73 3mb6A1 ILE 272 HB 0.09 -0.05 -0.02 -0.04 1.89 1.88 3mb6A1 ILE 272 HG12 -0.02 0.15 0.02 -0.04 1.49 1.60 3mb6A1 ILE 272 HG13 0.22 0.08 -0.09 -0.04 1.21 1.38 3mb6A1 ILE 272 HG23 0.01 -0.01 -0.22 -0.04 0.93 0.67 3mb6A1 ILE 272 HD13 -0.08 -0.04 -0.20 -0.04 0.88 0.52 3mb6A1 LEU 273 H 0.16 0.55 0.17 -0.55 8.37 8.71 3mb6A1 LEU 273 HA 0.19 0.02 0.32 -0.75 4.35 4.12 3mb6A1 LEU 273 HB2 0.22 -0.08 0.10 -0.04 1.64 1.84 3mb6A1 LEU 273 HB3 0.15 0.06 0.07 -0.04 1.64 1.88 3mb6A1 LEU 273 HG 0.06 0.10 -0.14 -0.04 1.64 1.62 3mb6A1 LEU 273 HD13 0.01 -0.02 -0.05 -0.04 0.93 0.83 3mb6A1 LEU 273 HD23 -0.22 -0.02 -0.05 -0.04 0.89 0.55 3mb6A1 GLY 274 H 0.08 0.07 -0.13 -0.55 8.43 7.90 3mb6A1 GLY 274 HA2 -0.02 0.03 0.23 -0.51 4.01 3.75 3mb6A1 GLY 274 HA3 -0.09 0.09 0.32 -0.51 4.01 3.83 3mb6A1 ARG 275 H -0.34 0.25 0.13 -0.55 8.46 7.95 3mb6A1 ARG 275 HA -0.07 0.08 0.79 -0.75 4.34 4.39 3mb6A1 ARG 275 HB2 -0.07 -0.02 -0.04 -0.04 1.90 1.73 3mb6A1 ARG 275 HB3 -0.10 0.01 0.06 -0.04 1.80 1.74 3mb6A1 ARG 275 HG2 -0.02 -0.02 -0.07 -0.04 1.67 1.52 3mb6A1 ARG 275 HG3 -0.00 -0.01 0.02 -0.04 1.67 1.64 3mb6A1 ARG 275 HD2 -0.02 -0.00 -0.04 -0.04 3.22 3.12 3mb6A1 ARG 275 HD3 -0.02 0.02 -0.09 -0.04 3.22 3.09 3mb6A1 HIS 276 H 0.02 0.07 0.15 -0.55 8.41 8.10 3mb6A1 HIS 276 HA 0.03 0.18 0.93 -0.75 4.63 5.01 3mb6A1 HIS 276 HB2 0.05 -0.10 -0.03 -0.04 3.26 3.13 3mb6A1 HIS 276 HB3 0.03 0.20 0.03 -0.04 3.20 3.43 3mb6A1 HIS 276 HD2 0.04 -0.01 -0.23 -0.04 6.97 6.73 3mb6A1 HIS 276 HE1 0.03 -0.03 -0.05 -0.04 7.75 7.66 3mb6A1 SER 277 H 0.09 0.18 0.13 -0.55 8.46 8.31 3mb6A1 SER 277 HA 0.05 -0.01 0.70 -0.75 4.49 4.47 3mb6A1 SER 277 HB2 0.01 0.08 0.08 -0.04 3.95 4.09 3mb6A1 SER 277 HB3 0.02 -0.02 0.10 -0.04 3.93 3.99 3mb6A1 ARG 278 H 0.03 0.04 0.12 -0.55 8.46 8.10 3mb6A1 ARG 278 HA -0.00 0.15 0.31 -0.75 4.34 4.04 3mb6A1 ARG 278 HB2 0.03 0.16 0.08 -0.04 1.90 2.14 3mb6A1 ARG 278 HB3 0.01 -0.11 0.14 -0.04 1.80 1.80 3mb6A1 ARG 278 HG2 -0.04 -0.10 -0.15 -0.04 1.67 1.33 3mb6A1 ARG 278 HG3 -0.13 0.24 -0.14 -0.04 1.67 1.59 3mb6A1 ARG 278 HD2 0.02 0.14 0.14 -0.04 3.22 3.47 3mb6A1 ARG 278 HD3 0.02 -0.08 0.03 -0.04 3.22 3.15 3mb6A1 LYS 279 H -0.12 0.69 0.23 -0.55 8.42 8.67 3mb6A1 LYS 279 HA -0.11 0.06 0.75 -0.75 4.32 4.26 3mb6A1 LYS 279 HB2 -0.11 -0.02 0.08 -0.04 1.87 1.78 3mb6A1 LYS 279 HB3 -0.20 -0.04 0.08 -0.04 1.79 1.58 3mb6A1 LYS 279 HG2 -0.02 0.15 0.12 -0.04 1.46 1.66 3mb6A1 LYS 279 HG3 -0.03 0.02 0.13 -0.04 1.46 1.53 3mb6A1 LYS 279 HD2 -0.09 -0.08 0.00 -0.04 1.69 1.48 3mb6A1 LYS 279 HD3 -0.04 -0.05 -0.39 -0.04 1.68 1.16 3mb6A1 LYS 279 HE2 -0.03 0.04 0.07 -0.04 2.99 3.03 3mb6A1 LYS 279 HE3 -0.01 -0.12 0.01 -0.04 2.99 2.84 3mb6A1 ARG 280 H -0.12 0.12 0.15 -0.55 8.46 8.06 3mb6A1 ARG 280 HA -0.15 0.15 0.69 -0.75 4.34 4.27 3mb6A1 ARG 280 HB2 -0.05 -0.03 0.12 -0.04 1.90 1.90 3mb6A1 ARG 280 HB3 0.01 -0.05 0.12 -0.04 1.80 1.83 3mb6A1 ARG 280 HG2 -0.04 0.07 -0.01 -0.04 1.67 1.65 3mb6A1 ARG 280 HG3 -0.05 0.04 0.08 -0.04 1.67 1.71 3mb6A1 ARG 280 HD2 -0.01 -0.01 0.03 -0.04 3.22 3.19 3mb6A1 ARG 280 HD3 0.01 -0.01 0.03 -0.04 3.22 3.21 3mb6A1 TRP 281 H 0.10 0.19 0.15 -0.55 7.97 7.86 3mb6A1 TRP 281 HA 0.31 0.18 0.30 -0.75 4.62 4.65 3mb6A1 TRP 281 HB2 0.11 -0.04 0.08 -0.04 3.23 3.35 3mb6A1 TRP 281 HB3 0.29 0.02 0.05 -0.04 3.23 3.54 3mb6A1 TRP 281 HD1 0.04 -0.04 0.06 -0.04 7.22 7.24 3mb6A1 TRP 281 HE1 0.01 0.03 0.05 -0.04 10.20 10.25 3mb6A1 TRP 281 HE3 0.11 -0.03 0.01 -0.04 7.59 7.63 3mb6A1 TRP 281 HZ2 -0.04 0.10 -0.01 -0.04 7.44 7.46 3mb6A1 TRP 281 HZ3 -0.34 0.01 -0.05 -0.04 7.13 6.71 3mb6A1 TRP 281 HH2 -0.02 -0.02 -0.05 -0.04 7.19 7.07 3mb6A1 GLU 282 H 0.14 0.03 -0.39 -0.55 8.60 7.84 3mb6A1 GLU 282 HA 0.13 0.06 0.31 -0.75 4.29 4.04 3mb6A1 GLU 282 HB2 0.04 0.00 0.02 -0.04 2.09 2.11 3mb6A1 GLU 282 HB3 0.02 0.00 -0.02 -0.04 1.99 1.94 3mb6A1 GLU 282 HG2 0.11 -0.06 -0.03 -0.04 2.34 2.32 3mb6A1 GLU 282 HG3 0.06 0.00 -0.01 -0.04 2.34 2.35 3mb6A1 ARG 283 H -0.16 0.41 -0.39 -0.55 8.46 7.76 3mb6A1 ARG 283 HA -0.24 0.04 0.42 -0.75 4.34 3.80 3mb6A1 ARG 283 HB2 -0.37 -0.08 0.12 -0.04 1.90 1.53 3mb6A1 ARG 283 HB3 -0.91 0.12 0.05 -0.04 1.80 1.02 3mb6A1 ARG 283 HG2 -0.83 0.02 -0.03 -0.04 1.67 0.79 3mb6A1 ARG 283 HG3 -0.84 0.04 -0.17 -0.04 1.67 0.66 3mb6A1 ARG 283 HD2 -0.25 0.00 0.07 -0.04 3.22 3.01 3mb6A1 ARG 283 HD3 -0.24 -0.06 0.05 -0.04 3.22 2.94 3mb6A1 PHE 284 H -0.21 0.43 -0.32 -0.55 8.34 7.69 3mb6A1 PHE 284 HA -0.15 0.17 0.53 -0.75 4.62 4.41 3mb6A1 PHE 284 HB2 -1.52 0.02 0.02 -0.04 3.15 1.62 3mb6A1 PHE 284 HB3 -0.65 0.01 0.08 -0.04 3.06 2.45 3mb6A1 PHE 284 HD2 -0.07 0.08 0.00 -0.04 7.28 7.26 3mb6A1 PHE 284 HE2 -0.24 0.01 -0.09 -0.04 7.38 7.01 3mb6A1 PHE 284 HZ -0.12 0.03 -0.03 -0.04 7.32 7.16 3mb6A1 VAL 285 H -0.03 0.31 -0.28 -0.55 8.24 7.70 3mb6A1 VAL 285 HA -0.00 0.07 0.60 -0.75 4.13 4.05 3mb6A1 VAL 285 HB 0.05 0.10 0.12 -0.04 2.12 2.35 3mb6A1 VAL 285 HG13 0.05 -0.02 -0.11 -0.04 0.97 0.85 3mb6A1 VAL 285 HG23 0.23 -0.01 -0.07 -0.04 0.95 1.06 3mb6A1 HIS 286 H -0.26 0.18 0.22 -0.55 8.41 8.01 3mb6A1 HIS 286 HA 0.03 0.20 0.54 -0.75 4.63 4.64 3mb6A1 HIS 286 HB2 0.03 -0.17 0.19 -0.04 3.26 3.27 3mb6A1 HIS 286 HB3 0.02 0.24 -0.01 -0.04 3.20 3.40 3mb6A1 HIS 286 HD2 0.04 0.10 -0.16 -0.04 6.97 6.90 3mb6A1 HIS 286 HE1 0.06 0.10 -0.10 -0.04 7.75 7.76 3mb6A1 SER 287 H 0.18 0.23 0.18 -0.55 8.46 8.49 3mb6A1 SER 287 HA 0.10 0.00 0.29 -0.75 4.49 4.13 3mb6A1 SER 287 HB2 0.06 0.00 0.09 -0.04 3.95 4.06 3mb6A1 SER 287 HB3 0.06 0.00 0.14 -0.04 3.93 4.09 3mb6A1 GLU 288 H 0.45 0.09 -0.26 -0.55 8.60 8.33 3mb6A1 GLU 288 HA 0.14 0.16 0.58 -0.75 4.29 4.42 3mb6A1 GLU 288 HB2 0.26 0.01 0.05 -0.04 2.09 2.36 3mb6A1 GLU 288 HB3 0.17 0.11 0.06 -0.04 1.99 2.29 3mb6A1 GLU 288 HG2 0.02 0.06 0.03 -0.04 2.34 2.41 3mb6A1 GLU 288 HG3 0.06 0.04 0.01 -0.04 2.34 2.40 3mb6A1 ASN 289 H 0.11 0.14 -0.14 -0.55 8.53 8.10 3mb6A1 ASN 289 HA 0.05 0.27 0.93 -0.75 4.76 5.25 3mb6A1 ASN 289 HB2 -0.07 0.30 0.16 -0.04 2.88 3.23 3mb6A1 ASN 289 HB3 -0.02 0.10 -0.20 -0.04 2.79 2.63 3mb6A1 ASN 289 HD21 -0.41 0.41 0.27 -0.04 7.03 7.26 3mb6A1 ASN 289 HD22 -0.16 0.53 0.13 -0.04 7.74 8.20 3mb6A1 GLN 290 H 0.11 0.26 -0.01 -0.55 8.47 8.28 3mb6A1 GLN 290 HA 0.02 0.02 0.20 -0.75 4.36 3.84 3mb6A1 GLN 290 HB2 0.05 -0.01 0.07 -0.04 2.15 2.22 3mb6A1 GLN 290 HB3 0.06 0.05 0.04 -0.04 2.02 2.13 3mb6A1 GLN 290 HG2 0.11 0.12 0.09 -0.04 2.40 2.68 3mb6A1 GLN 290 HG3 0.09 0.02 -0.10 -0.04 2.39 2.37 3mb6A1 GLN 290 HE21 0.04 -0.01 -0.02 -0.04 6.97 6.94 3mb6A1 GLN 290 HE22 0.05 0.02 -0.03 -0.04 7.69 7.69 3mb6A1 HIS 291 H 0.29 0.14 -0.36 -0.55 8.41 7.94 3mb6A1 HIS 291 HA 0.01 0.09 0.42 -0.75 4.63 4.40 3mb6A1 HIS 291 HB2 0.01 -0.04 0.12 -0.04 3.26 3.31 3mb6A1 HIS 291 HB3 0.01 -0.01 0.07 -0.04 3.20 3.23 3mb6A1 HIS 291 HD2 0.01 -0.14 -0.05 -0.04 6.97 6.74 3mb6A1 HIS 291 HE1 0.01 0.19 0.03 -0.04 7.75 7.93 3mb6A1 LEU 292 H -0.28 0.57 -0.31 -0.55 8.37 7.80 3mb6A1 LEU 292 HA -0.19 -0.00 0.76 -0.75 4.35 4.16 3mb6A1 LEU 292 HB2 -0.29 0.37 0.17 -0.04 1.64 1.85 3mb6A1 LEU 292 HB3 -0.23 -0.13 0.12 -0.04 1.64 1.36 3mb6A1 LEU 292 HG -1.07 -0.07 -0.07 -0.04 1.64 0.39 3mb6A1 LEU 292 HD13 -0.19 0.04 -0.00 -0.04 0.93 0.73 3mb6A1 LEU 292 HD23 -0.24 -0.00 -0.18 -0.04 0.89 0.43 3mb6A1 VAL 293 H -0.09 0.34 -0.11 -0.55 8.24 7.83 3mb6A1 VAL 293 HA -0.15 0.02 0.72 -0.75 4.13 3.96 3mb6A1 VAL 293 HB 0.00 0.05 0.09 -0.04 2.12 2.22 3mb6A1 VAL 293 HG13 0.02 -0.03 -0.09 -0.04 0.97 0.82 3mb6A1 VAL 293 HG23 -0.07 0.04 -0.16 -0.04 0.95 0.73 3mb6A1 SER 294 H -0.07 0.17 0.24 -0.55 8.46 8.25 3mb6A1 SER 294 HA 0.00 0.26 0.51 -0.75 4.49 4.51 3mb6A1 SER 294 HB2 0.01 0.03 0.15 -0.04 3.95 4.10 3mb6A1 SER 294 HB3 0.01 0.21 -0.08 -0.04 3.93 4.03 3mb6A1 PRO 295 HA 0.01 0.08 0.52 -0.51 4.44 4.55 3mb6A1 PRO 295 HB2 0.02 0.03 0.05 -0.04 2.28 2.34 3mb6A1 PRO 295 HB3 0.02 0.07 0.08 -0.04 2.02 2.15 3mb6A1 PRO 295 HG2 0.02 0.10 0.08 -0.04 2.03 2.19 3mb6A1 PRO 295 HG3 0.02 0.07 0.06 -0.04 2.03 2.14 3mb6A1 PRO 295 HD2 0.01 0.12 0.22 -0.04 3.68 3.99 3mb6A1 PRO 295 HD3 0.02 0.21 0.16 -0.04 3.65 3.99 3mb6A1 GLU 296 H 0.01 0.19 -0.13 -0.55 8.60 8.13 3mb6A1 GLU 296 HA 0.08 0.10 0.42 -0.75 4.29 4.14 3mb6A1 GLU 296 HB2 0.08 0.02 0.03 -0.04 2.09 2.17 3mb6A1 GLU 296 HB3 0.10 -0.03 -0.12 -0.04 1.99 1.90 3mb6A1 GLU 296 HG2 -0.07 0.14 -0.22 -0.04 2.34 2.15 3mb6A1 GLU 296 HG3 -0.04 0.00 -0.05 -0.04 2.34 2.21 3mb6A1 ALA 297 H -0.04 0.10 -0.24 -0.55 8.40 7.67 3mb6A1 ALA 297 HA -0.87 0.06 0.40 -0.75 4.34 3.18 3mb6A1 ALA 297 HB3 -0.25 0.02 0.11 -0.04 1.41 1.25 3mb6A1 LEU 298 H -0.17 0.47 -0.09 -0.55 8.37 8.04 3mb6A1 LEU 298 HA -0.46 0.05 0.48 -0.75 4.35 3.67 3mb6A1 LEU 298 HB2 -0.03 0.08 0.14 -0.04 1.64 1.79 3mb6A1 LEU 298 HB3 -0.01 -0.05 0.02 -0.04 1.64 1.55 3mb6A1 LEU 298 HG -0.06 0.11 0.04 -0.04 1.64 1.68 3mb6A1 LEU 298 HD13 0.16 -0.02 -0.11 -0.04 0.93 0.92 3mb6A1 LEU 298 HD23 -0.01 0.00 -0.08 -0.04 0.89 0.76 3mb6A1 ASP 299 H -0.08 0.54 -0.15 -0.55 8.40 8.17 3mb6A1 ASP 299 HA -0.01 0.04 0.45 -0.75 4.63 4.35 3mb6A1 ASP 299 HB2 0.06 0.03 0.11 -0.04 2.71 2.86 3mb6A1 ASP 299 HB3 0.16 0.03 0.13 -0.04 2.70 2.98 3mb6A1 PHE 300 H -0.23 0.61 -0.06 -0.55 8.34 8.10 3mb6A1 PHE 300 HA -0.70 0.02 0.46 -0.75 4.62 3.65 3mb6A1 PHE 300 HB2 -1.29 -0.04 0.13 -0.04 3.15 1.90 3mb6A1 PHE 300 HB3 -0.88 0.09 0.19 -0.04 3.06 2.42 3mb6A1 PHE 300 HD2 -0.75 -0.00 0.01 -0.04 7.28 6.49 3mb6A1 PHE 300 HE2 0.04 -0.03 -0.06 -0.04 7.38 7.29 3mb6A1 PHE 300 HZ 0.17 -0.02 -0.10 -0.04 7.32 7.33 3mb6A1 LEU 301 H -0.58 0.65 -0.11 -0.55 8.37 7.78 3mb6A1 LEU 301 HA -0.81 -0.03 0.37 -0.75 4.35 3.12 3mb6A1 LEU 301 HB2 -0.82 0.03 0.09 -0.04 1.64 0.90 3mb6A1 LEU 301 HB3 -0.98 0.09 0.15 -0.04 1.64 0.85 3mb6A1 LEU 301 HG -1.21 -0.01 -0.16 -0.04 1.64 0.22 3mb6A1 LEU 301 HD13 -0.73 -0.04 0.05 -0.04 0.93 0.17 3mb6A1 LEU 301 HD23 -1.21 -0.00 -0.04 -0.04 0.89 -0.41 3mb6A1 ASP 302 H -0.47 0.59 -0.16 -0.55 8.40 7.81 3mb6A1 ASP 302 HA 0.05 0.02 0.40 -0.75 4.63 4.35 3mb6A1 ASP 302 HB2 0.02 0.06 0.17 -0.04 2.71 2.91 3mb6A1 ASP 302 HB3 0.01 0.14 0.12 -0.04 2.70 2.93 3mb6A1 LYS 303 H -0.18 0.39 -0.49 -0.55 8.42 7.59 3mb6A1 LYS 303 HA 0.01 0.11 0.49 -0.75 4.32 4.18 3mb6A1 LYS 303 HB2 -0.01 0.12 0.13 -0.04 1.87 2.06 3mb6A1 LYS 303 HB3 0.05 -0.11 0.10 -0.04 1.79 1.79 3mb6A1 LYS 303 HG2 0.06 -0.02 -0.03 -0.04 1.46 1.43 3mb6A1 LYS 303 HG3 0.04 0.10 -0.03 -0.04 1.46 1.53 3mb6A1 LYS 303 HD2 0.20 -0.01 -0.09 -0.04 1.69 1.75 3mb6A1 LYS 303 HD3 0.16 -0.05 -0.02 -0.04 1.68 1.73 3mb6A1 LYS 303 HE2 0.11 -0.03 -0.03 -0.04 2.99 3.00 3mb6A1 LYS 303 HE3 0.08 0.00 -0.02 -0.04 2.99 3.01 3mb6A1 LEU 304 H -0.30 0.37 -0.20 -0.55 8.37 7.69 3mb6A1 LEU 304 HA -0.10 0.03 0.81 -0.75 4.35 4.34 3mb6A1 LEU 304 HB2 -0.48 0.07 0.19 -0.04 1.64 1.37 3mb6A1 LEU 304 HB3 -0.29 0.02 0.04 -0.04 1.64 1.38 3mb6A1 LEU 304 HG -0.75 0.19 -0.04 -0.04 1.64 1.00 3mb6A1 LEU 304 HD13 -0.80 -0.03 -0.09 -0.04 0.93 -0.04 3mb6A1 LEU 304 HD23 -0.10 -0.02 -0.03 -0.04 0.89 0.70 3mb6A1 LEU 305 H -0.25 0.63 0.02 -0.55 8.37 8.23 3mb6A1 LEU 305 HA -0.43 0.06 0.51 -0.75 4.35 3.73 3mb6A1 LEU 305 HB2 -0.06 0.09 0.15 -0.04 1.64 1.77 3mb6A1 LEU 305 HB3 -0.16 -0.05 0.06 -0.04 1.64 1.45 3mb6A1 LEU 305 HG -0.54 0.01 -0.00 -0.04 1.64 1.07 3mb6A1 LEU 305 HD13 -0.27 0.00 -0.10 -0.04 0.93 0.52 3mb6A1 LEU 305 HD23 -1.31 -0.02 -0.15 -0.04 0.89 -0.64 3mb6A1 ARG 306 H 0.26 0.52 -0.01 -0.55 8.46 8.68 3mb6A1 ARG 306 HA 0.10 0.00 0.75 -0.75 4.34 4.44 3mb6A1 ARG 306 HB2 0.10 0.04 -0.18 -0.04 1.90 1.82 3mb6A1 ARG 306 HB3 0.07 0.00 -0.14 -0.04 1.80 1.68 3mb6A1 ARG 306 HG2 0.06 0.00 -0.52 -0.04 1.67 1.17 3mb6A1 ARG 306 HG3 0.06 0.00 -0.27 -0.04 1.67 1.42 3mb6A1 ARG 306 HD2 0.08 -0.14 -0.02 -0.04 3.22 3.10 3mb6A1 ARG 306 HD3 0.10 0.09 0.01 -0.04 3.22 3.38 3mb6A1 TYR 307 H -0.01 0.20 0.03 -0.55 8.29 7.97 3mb6A1 TYR 307 HA -0.42 0.06 0.38 -0.75 4.56 3.83 3mb6A1 TYR 307 HB2 -0.20 -0.02 0.05 -0.04 3.06 2.86 3mb6A1 TYR 307 HB3 -0.70 0.02 -0.11 -0.04 2.98 2.14 3mb6A1 TYR 307 HD2 -0.15 -0.02 -0.10 -0.04 7.15 6.83 3mb6A1 TYR 307 HE2 -0.08 0.08 -0.14 -0.04 6.85 6.67 3mb6A1 ASP 308 H -0.08 0.09 -0.13 -0.55 8.40 7.74 3mb6A1 ASP 308 HA -0.33 0.09 0.49 -0.75 4.63 4.13 3mb6A1 ASP 308 HB2 0.13 0.09 0.07 -0.04 2.71 2.96 3mb6A1 ASP 308 HB3 0.03 -0.02 0.09 -0.04 2.70 2.76 3mb6A1 HIS 309 H -0.07 0.22 0.21 -0.55 8.41 8.22 3mb6A1 HIS 309 HA 0.02 0.15 0.32 -0.75 4.63 4.36 3mb6A1 HIS 309 HB2 0.04 -0.12 0.01 -0.04 3.26 3.15 3mb6A1 HIS 309 HB3 -0.02 0.03 0.10 -0.04 3.20 3.27 3mb6A1 HIS 309 HD2 0.07 -0.05 -0.18 -0.04 6.97 6.77 3mb6A1 HIS 309 HE1 -1.30 0.12 -0.05 -0.04 7.75 6.47 3mb6A1 GLN 310 H -0.42 0.07 -0.28 -0.55 8.47 7.29 3mb6A1 GLN 310 HA 0.03 0.06 0.41 -0.75 4.36 4.11 3mb6A1 GLN 310 HB2 -0.00 -0.01 -0.00 -0.04 2.15 2.10 3mb6A1 GLN 310 HB3 0.03 0.07 0.02 -0.04 2.02 2.11 3mb6A1 GLN 310 HG2 0.09 0.03 0.01 -0.04 2.40 2.50 3mb6A1 GLN 310 HG3 -0.18 -0.09 -0.02 -0.04 2.39 2.06 3mb6A1 GLN 310 HE21 0.25 0.11 0.07 -0.04 6.97 7.36 3mb6A1 GLN 310 HE22 0.30 -0.09 0.05 -0.04 7.69 7.91 3mb6A1 SER 311 H 0.00 0.33 -0.40 -0.55 8.46 7.85 3mb6A1 SER 311 HA 0.04 0.00 0.60 -0.75 4.49 4.38 3mb6A1 SER 311 HB2 0.04 0.00 -0.03 -0.04 3.95 3.92 3mb6A1 SER 311 HB3 0.05 0.00 0.06 -0.04 3.93 4.00 3mb6A1 ARG 312 H 0.06 0.17 -0.26 -0.55 8.46 7.87 3mb6A1 ARG 312 HA 0.06 0.24 0.46 -0.75 4.34 4.35 3mb6A1 ARG 312 HB2 0.10 -0.05 0.07 -0.04 1.90 1.98 3mb6A1 ARG 312 HB3 0.08 0.04 0.13 -0.04 1.80 2.00 3mb6A1 ARG 312 HG2 0.13 0.05 0.01 -0.04 1.67 1.82 3mb6A1 ARG 312 HG3 0.10 0.00 -0.02 -0.04 1.67 1.71 3mb6A1 ARG 312 HD2 0.17 -0.06 0.09 -0.04 3.22 3.39 3mb6A1 ARG 312 HD3 0.25 0.07 0.06 -0.04 3.22 3.56 3mb6A1 LEU 313 H 0.05 0.48 0.23 -0.55 8.37 8.58 3mb6A1 LEU 313 HA 0.08 0.01 0.54 -0.75 4.35 4.23 3mb6A1 LEU 313 HB2 0.10 -0.04 -0.00 -0.04 1.64 1.66 3mb6A1 LEU 313 HB3 0.15 -0.02 -0.08 -0.04 1.64 1.65 3mb6A1 LEU 313 HG 0.08 0.13 0.02 -0.04 1.64 1.84 3mb6A1 LEU 313 HD13 0.26 -0.01 -0.07 -0.04 0.93 1.07 3mb6A1 LEU 313 HD23 0.13 -0.01 -0.06 -0.04 0.89 0.91 3mb6A1 THR 314 H 0.07 0.10 0.15 -0.55 8.28 8.04 3mb6A1 THR 314 HA 0.09 0.17 0.68 -0.75 4.39 4.58 3mb6A1 THR 314 HB 0.05 -0.07 0.12 -0.04 4.32 4.38 3mb6A1 THR 314 HG23 0.02 0.05 0.03 -0.04 1.22 1.27 3mb6A1 ALA 315 H 0.17 0.15 0.08 -0.55 8.40 8.26 3mb6A1 ALA 315 HA 0.08 0.12 0.31 -0.75 4.34 4.10 3mb6A1 ALA 315 HB3 0.06 0.04 0.04 -0.04 1.41 1.51 3mb6A1 ARG 316 H 0.07 0.06 -0.11 -0.55 8.46 7.92 3mb6A1 ARG 316 HA -0.00 0.14 0.45 -0.75 4.34 4.17 3mb6A1 ARG 316 HB2 0.06 0.02 0.08 -0.04 1.90 2.02 3mb6A1 ARG 316 HB3 0.02 -0.05 0.04 -0.04 1.80 1.77 3mb6A1 ARG 316 HG2 0.02 0.04 -0.03 -0.04 1.67 1.66 3mb6A1 ARG 316 HG3 0.02 0.03 -0.18 -0.04 1.67 1.50 3mb6A1 ARG 316 HD2 0.02 0.05 -0.02 -0.04 3.22 3.22 3mb6A1 ARG 316 HD3 0.00 -0.04 0.03 -0.04 3.22 3.17 3mb6A1 GLU 317 H 0.05 0.00 -0.22 -0.55 8.60 7.89 3mb6A1 GLU 317 HA 0.06 0.10 0.37 -0.75 4.29 4.07 3mb6A1 GLU 317 HB2 0.09 -0.03 0.09 -0.04 2.09 2.20 3mb6A1 GLU 317 HB3 0.10 0.07 -0.03 -0.04 1.99 2.09 3mb6A1 GLU 317 HG2 0.04 0.08 0.03 -0.04 2.34 2.45 3mb6A1 GLU 317 HG3 0.03 -0.10 0.05 -0.04 2.34 2.29 3mb6A1 ALA 318 H 0.11 0.55 -0.35 -0.55 8.40 8.17 3mb6A1 ALA 318 HA 0.27 0.02 0.40 -0.75 4.34 4.28 3mb6A1 ALA 318 HB3 0.32 0.03 0.01 -0.04 1.41 1.73 3mb6A1 MET 319 H -0.00 0.39 -0.21 -0.55 8.47 8.10 3mb6A1 MET 319 HA -0.23 0.00 0.37 -0.75 4.52 3.91 3mb6A1 MET 319 HB2 -0.06 0.12 0.08 -0.04 2.15 2.25 3mb6A1 MET 319 HB3 -0.10 0.00 0.05 -0.04 2.03 1.94 3mb6A1 MET 319 HG2 -0.68 0.00 -0.01 -0.04 2.63 1.90 3mb6A1 MET 319 HG3 -0.21 0.20 0.08 -0.04 2.56 2.59 3mb6A1 MET 319 HE3 -0.63 0.01 -0.03 -0.04 2.10 1.41 3mb6A1 GLU 320 H 0.10 0.30 -0.50 -0.55 8.60 7.95 3mb6A1 GLU 320 HA 0.15 0.09 0.53 -0.75 4.29 4.30 3mb6A1 GLU 320 HB2 0.09 0.18 0.08 -0.04 2.09 2.40 3mb6A1 GLU 320 HB3 0.09 -0.06 0.07 -0.04 1.99 2.06 3mb6A1 GLU 320 HG2 0.06 0.15 -0.00 -0.04 2.34 2.51 3mb6A1 GLU 320 HG3 0.06 -0.09 -0.02 -0.04 2.34 2.25 3mb6A1 HIS 321 H 0.23 0.41 -0.38 -0.55 8.41 8.12 3mb6A1 HIS 321 HA -0.06 0.11 0.27 -0.75 4.63 4.20 3mb6A1 HIS 321 HB2 -0.07 0.09 0.16 -0.04 3.26 3.41 3mb6A1 HIS 321 HB3 -0.34 -0.05 0.09 -0.04 3.20 2.86 3mb6A1 HIS 321 HD2 0.06 0.05 -0.02 -0.04 6.97 7.02 3mb6A1 HIS 321 HE1 -0.10 0.03 0.12 -0.04 7.75 7.75 3mb6A1 PRO 322 HA -2.30 0.14 0.43 -0.51 4.44 2.19 3mb6A1 PRO 322 HB2 -0.41 -0.06 0.05 -0.04 2.28 1.81 3mb6A1 PRO 322 HB3 -0.54 0.04 0.10 -0.04 2.02 1.59 3mb6A1 PRO 322 HG2 -0.39 0.02 0.08 -0.04 2.03 1.71 3mb6A1 PRO 322 HG3 -0.41 0.11 0.10 -0.04 2.03 1.80 3mb6A1 PRO 322 HD2 -1.80 0.05 0.20 -0.04 3.68 2.08 3mb6A1 PRO 322 HD3 -0.52 0.24 0.20 -0.04 3.65 3.53 3mb6A1 TYR 323 H 0.35 0.12 -0.41 -0.55 8.29 7.80 3mb6A1 TYR 323 HA -0.27 -0.04 0.30 -0.75 4.56 3.79 3mb6A1 TYR 323 HB2 -0.33 0.02 -0.09 -0.04 3.06 2.62 3mb6A1 TYR 323 HB3 -1.06 0.09 -0.05 -0.04 2.98 1.92 3mb6A1 TYR 323 HD2 -1.06 -0.05 -0.12 -0.04 7.15 5.88 3mb6A1 TYR 323 HE2 -0.15 0.03 -0.05 -0.04 6.85 6.64 3mb6A1 PHE 324 H -0.20 0.61 -0.38 -0.55 8.34 7.82 3mb6A1 PHE 324 HA -0.30 0.08 0.61 -0.75 4.62 4.25 3mb6A1 PHE 324 HB2 -0.05 0.23 0.00 -0.04 3.15 3.30 3mb6A1 PHE 324 HB3 -0.27 -0.00 0.09 -0.04 3.06 2.84 3mb6A1 PHE 324 HD2 -0.16 0.09 -0.03 -0.04 7.28 7.14 3mb6A1 PHE 324 HE2 -0.34 0.07 -0.05 -0.04 7.38 7.02 3mb6A1 PHE 324 HZ 0.10 -0.05 -0.17 -0.04 7.32 7.16 3mb6A1 TYR 325 H -0.10 0.47 -0.26 -0.55 8.29 7.86 3mb6A1 TYR 325 HA -0.03 0.09 0.30 -0.75 4.56 4.17 3mb6A1 TYR 325 HB2 -0.04 0.03 0.11 -0.04 3.06 3.12 3mb6A1 TYR 325 HB3 -0.03 -0.02 0.02 -0.04 2.98 2.91 3mb6A1 TYR 325 HD2 -0.01 -0.00 -0.05 -0.04 7.15 7.04 3mb6A1 TYR 325 HE2 -0.02 0.06 -0.05 -0.04 6.85 6.79 3mb6A1 THR 326 H -0.01 0.12 -0.30 -0.55 8.28 7.55 3mb6A1 THR 326 HA 0.06 0.10 0.33 -0.75 4.39 4.13 3mb6A1 THR 326 HB 0.01 -0.03 0.04 -0.04 4.32 4.29 3mb6A1 THR 326 HG23 -0.05 0.01 -0.14 -0.04 1.22 1.00 3mb6A1 VAL 327 H -0.04 0.27 -0.48 -0.55 8.24 7.43 3mb6A1 VAL 327 HA 0.01 -0.05 0.43 -0.75 4.13 3.77 3mb6A1 VAL 327 HB -0.20 0.21 0.07 -0.04 2.12 2.15 3mb6A1 VAL 327 HG13 -0.19 0.00 -0.19 -0.04 0.97 0.55 3mb6A1 VAL 327 HG23 -0.26 -0.02 -0.14 -0.04 0.95 0.48 3mb6A1 VAL 328 H 0.25 0.04 0.16 -0.55 8.24 8.14 3mb6A1 VAL 328 HA 0.03 0.07 0.44 -0.75 4.13 3.92 3mb6A1 VAL 328 HB 0.14 -0.06 0.12 -0.04 2.12 2.28 3mb6A1 VAL 328 HG13 0.03 -0.01 -0.20 -0.04 0.97 0.76 3mb6A1 VAL 328 HG23 0.06 0.01 0.06 -0.04 0.95 1.03 3mb6A1 LYS 329 H -0.03 0.13 0.18 -0.55 8.42 8.15 3mb6A1 LYS 329 HA -0.08 0.09 0.69 -0.75 4.32 4.27 3mb6A1 LYS 329 HB2 -0.03 -0.04 0.05 -0.04 1.87 1.81 3mb6A1 LYS 329 HB3 -0.03 0.03 0.05 -0.04 1.79 1.79 3mb6A1 LYS 329 HG2 -0.10 0.15 0.04 -0.04 1.46 1.51 3mb6A1 LYS 329 HG3 -0.06 -0.03 0.01 -0.04 1.46 1.34 3mb6A1 LYS 329 HD2 -0.17 -0.04 -0.03 -0.04 1.69 1.41 3mb6A1 LYS 329 HD3 -0.28 -0.05 -0.03 -0.04 1.68 1.28 3mb6A1 LYS 329 HE2 -1.14 -0.10 -0.05 -0.04 2.99 1.65 3mb6A1 LYS 329 HE3 -0.51 -0.05 -0.30 -0.04 2.99 2.09 3mb6A1 ASP 330 H 0.00 0.13 0.14 -0.55 8.40 8.13 3mb6A1 ASP 330 HA 0.02 0.01 0.65 -0.75 4.63 4.55 3mb6A1 ASP 330 HB2 0.02 0.00 0.03 -0.04 2.71 2.72 3mb6A1 ASP 330 HB3 0.03 -0.01 0.06 -0.04 2.70 2.74 3mb6A1 GLN 331 H 0.01 0.16 -0.02 -0.55 8.47 8.06 3mb6A1 GLN 331 HA 0.02 0.08 0.29 -0.75 4.36 3.99 3mb6A1 GLN 331 HB2 0.01 0.04 0.06 -0.04 2.15 2.22 3mb6A1 GLN 331 HB3 0.01 0.04 0.06 -0.04 2.02 2.09 3mb6A1 GLN 331 HG2 0.02 -0.03 -0.02 -0.04 2.40 2.33 3mb6A1 GLN 331 HG3 0.01 0.03 0.01 -0.04 2.39 2.40 3mb6A1 GLN 331 HE21 0.02 0.01 0.01 -0.04 6.97 6.97 3mb6A1 GLN 331 HE22 0.01 0.00 0.01 -0.04 7.69 7.68