============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 65 rings ring int. center anis. iso. PHE 28 1.000 48.535 -13.233 -21.505 -99.200 -91.000 TYR 35 0.840 37.543 -17.914 -24.727 -99.200 -91.000 PHE 39 1.000 43.979 -17.085 -24.856 -99.200 -91.000 TYR 42 0.840 39.778 -7.048 -28.578 -99.200 -91.000 PHE 68 1.000 52.949 -15.235 -36.161 -99.200 -91.000 PHE 81 1.000 65.008 -0.227 -24.390 -99.200 -91.000 TYR 84 0.840 64.391 5.604 -32.270 -99.200 -91.000 PHE 88 1.000 61.679 -3.511 -25.713 -99.200 -91.000 TRP 94 1.040 65.198 -7.149 -34.861 -99.200 -91.000 TRP6 94 1.020 65.531 -8.910 -36.405 -99.200 -91.000 PHE 100 1.000 77.798 -2.815 -35.220 -99.200 -91.000 PHE 108 1.000 85.224 -6.947 -30.248 -99.200 -91.000 PHE 144 1.000 75.253 -16.674 -7.880 -99.200 -91.000 HIS 145 0.900 71.587 -9.189 -10.949 -99.200 -91.000 PHE 157 1.000 79.510 -0.107 -21.121 -99.200 -91.000 PHE 161 1.000 82.738 -1.519 -14.784 -99.200 -91.000 TYR 163 0.840 83.434 -10.449 -8.647 -99.200 -91.000 PHE 168 1.000 80.133 -4.486 -11.949 -99.200 -91.000 PHE 175 1.000 72.147 -2.982 -15.756 -99.200 -91.000 PHE 176 1.000 67.157 -7.779 -7.351 -99.200 -91.000 PHE 179 1.000 63.736 -9.300 -15.633 -99.200 -91.000 PHE 185 1.000 48.096 -5.647 -9.824 -99.200 -91.000 PHE 190 1.000 52.474 2.600 -17.635 -99.200 -91.000 PHE 193 1.000 43.012 -0.578 -17.795 -99.200 -91.000 PHE 196 1.000 43.287 6.665 -15.832 -99.200 -91.000 TYR 199 0.840 48.716 12.396 -20.009 -99.200 -91.000 PHE 200 1.000 46.118 10.853 -13.253 -99.200 -91.000 HIS 204 0.900 54.353 5.704 -14.974 -99.200 -91.000 TYR 208 0.840 62.033 8.395 -18.544 -99.200 -91.000 PHE 217 1.000 78.532 3.116 -16.668 -99.200 -91.000 HIS 225 0.900 84.471 3.229 -24.160 -99.200 -91.000 PHE 237 1.000 77.614 -2.974 -29.803 -99.200 -91.000 TYR 241 0.840 76.278 2.297 -32.827 -99.200 -91.000 PHE 256 1.000 74.711 0.295 -37.981 -99.200 -91.000 HIS 257 0.900 74.586 8.769 -38.079 -99.200 -91.000 HIS 258 0.900 74.093 9.837 -28.795 -99.200 -91.000 PHE 269 1.000 75.765 -2.276 -18.295 -99.200 -91.000 PHE 270 1.000 67.090 -4.667 -17.661 -99.200 -91.000 TYR 282 0.840 63.821 -21.420 -10.163 -99.200 -91.000 PHE 284 1.000 74.855 -22.221 -7.435 -99.200 -91.000 TYR 290 0.840 64.108 -31.165 -5.824 -99.200 -91.000 HIS 292 0.900 68.047 -36.142 -5.639 -99.200 -91.000 HIS 308 0.900 94.794 -31.912 -8.839 -99.200 -91.000 TYR 321 0.840 72.034 -35.943 -12.874 -99.200 -91.000 HIS 327 0.900 69.906 -28.003 -21.726 -99.200 -91.000 PHE 338 1.000 53.832 -11.859 -20.058 -99.200 -91.000 HIS 342 0.900 57.667 -12.408 -31.181 -99.200 -91.000 PHE 350 1.000 49.700 -19.831 -35.765 -99.200 -91.000 TYR 353 0.840 41.250 -18.976 -35.568 -99.200 -91.000 PHE 362 1.000 51.339 -9.901 -24.745 -99.200 -91.000 HIS 370 0.900 56.220 -24.618 -16.410 -99.200 -91.000 TYR 374 0.840 55.638 -31.527 -27.619 -99.200 -91.000 PHE 375 1.000 59.355 -30.101 -21.198 -99.200 -91.000 PHE 381 1.000 66.443 -30.486 -10.841 -99.200 -91.000 HIS 385 0.900 61.141 -33.555 -17.721 -99.200 -91.000 PHE 386 1.000 65.291 -30.807 -20.596 -99.200 -91.000 PHE 399 1.000 65.644 -26.091 -22.575 -99.200 -91.000 PHE 402 1.000 68.755 -19.438 -24.115 -99.200 -91.000 PHE 420 1.000 79.416 -27.054 -18.547 -99.200 -91.000 PHE 422 1.000 80.295 -16.930 -14.718 -99.200 -91.000 PHE 423 1.000 74.562 -25.366 -11.605 -99.200 -91.000 PHE 430 1.000 84.205 -21.176 -3.373 -99.200 -91.000 TYR 457 0.840 68.759 -18.507 -2.931 -99.200 -91.000 PHE 461 1.000 77.789 -20.300 -3.232 -99.200 -91.000 HIS 465 0.900 89.153 -27.540 3.329 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2q6nD1 GLY 28 HA2 0.04 -0.07 0.10 -0.51 4.01 3.57 2q6nD1 GLY 28 HA3 0.05 -0.03 0.09 -0.51 4.01 3.61 2q6nD1 LYS 29 H 0.06 0.05 0.07 -0.55 8.42 8.04 2q6nD1 LYS 29 HA 0.06 -0.06 0.37 -0.75 4.32 3.94 2q6nD1 LYS 29 HB2 0.07 -0.05 0.16 -0.04 1.87 2.00 2q6nD1 LYS 29 HB3 0.07 -0.10 -0.02 -0.04 1.79 1.71 2q6nD1 LYS 29 HG2 0.17 -0.03 -0.42 -0.04 1.46 1.13 2q6nD1 LYS 29 HG3 0.24 0.16 -0.27 -0.04 1.46 1.55 2q6nD1 LYS 29 HD2 0.09 0.05 -0.03 -0.04 1.69 1.75 2q6nD1 LYS 29 HD3 0.10 -0.13 -0.06 -0.04 1.68 1.55 2q6nD1 LYS 29 HE2 0.26 -0.04 -0.06 -0.04 2.99 3.10 2q6nD1 LYS 29 HE3 0.48 0.10 -0.12 -0.04 2.99 3.41 2q6nD1 LEU 30 H 0.03 0.02 0.17 -0.55 8.37 8.05 2q6nD1 LEU 30 HA -0.00 0.21 0.73 -0.75 4.35 4.54 2q6nD1 LEU 30 HB2 0.01 -0.09 0.11 -0.04 1.64 1.63 2q6nD1 LEU 30 HB3 -0.06 0.10 -0.00 -0.04 1.64 1.63 2q6nD1 LEU 30 HG 0.02 -0.06 0.00 -0.04 1.64 1.55 2q6nD1 LEU 30 HD13 0.01 -0.02 -0.03 -0.04 0.93 0.84 2q6nD1 LEU 30 HD23 -0.03 0.04 0.04 -0.04 0.89 0.90 2q6nD1 PRO 31 HA -1.56 0.10 0.33 -0.51 4.44 2.80 2q6nD1 PRO 31 HB2 -0.25 -0.07 -0.30 -0.04 2.28 1.62 2q6nD1 PRO 31 HB3 -0.41 0.11 -0.14 -0.04 2.02 1.54 2q6nD1 PRO 31 HG2 -0.10 -0.04 -0.07 -0.04 2.03 1.78 2q6nD1 PRO 31 HG3 -0.37 0.10 -0.03 -0.04 2.03 1.69 2q6nD1 PRO 31 HD2 -0.13 0.05 0.06 -0.04 3.68 3.62 2q6nD1 PRO 31 HD3 -0.07 0.15 0.08 -0.04 3.65 3.77 2q6nD1 PRO 32 HA -0.03 0.09 0.53 -0.51 4.44 4.52 2q6nD1 PRO 32 HB2 0.19 -0.01 0.04 -0.04 2.28 2.46 2q6nD1 PRO 32 HB3 0.10 0.02 0.13 -0.04 2.02 2.23 2q6nD1 PRO 32 HG2 0.11 -0.00 0.17 -0.04 2.03 2.26 2q6nD1 PRO 32 HG3 0.14 0.01 0.08 -0.04 2.03 2.22 2q6nD1 PRO 32 HD2 -0.32 0.18 0.23 -0.04 3.68 3.73 2q6nD1 PRO 32 HD3 -0.26 0.13 0.19 -0.04 3.65 3.67 2q6nD1 GLY 33 H -0.10 0.23 0.22 -0.55 8.43 8.23 2q6nD1 GLY 33 HA2 -1.17 -0.02 0.36 -0.51 4.01 2.67 2q6nD1 GLY 33 HA3 -0.24 0.24 0.45 -0.51 4.01 3.94 2q6nD1 PRO 34 HA 0.09 -0.00 0.43 -0.51 4.44 4.45 2q6nD1 PRO 34 HB2 0.06 0.04 -0.08 -0.04 2.28 2.27 2q6nD1 PRO 34 HB3 0.13 0.03 0.07 -0.04 2.02 2.21 2q6nD1 PRO 34 HG2 0.05 -0.01 0.05 -0.04 2.03 2.08 2q6nD1 PRO 34 HG3 0.05 0.01 0.01 -0.04 2.03 2.06 2q6nD1 PRO 34 HD2 -0.19 0.23 0.09 -0.04 3.68 3.77 2q6nD1 PRO 34 HD3 -0.58 0.10 0.10 -0.04 3.65 3.23 2q6nD1 SER 35 H 0.04 0.06 0.14 -0.55 8.46 8.16 2q6nD1 SER 35 HA -0.04 0.16 0.47 -0.75 4.49 4.33 2q6nD1 SER 35 HB2 0.01 0.01 0.12 -0.04 3.95 4.05 2q6nD1 SER 35 HB3 0.01 -0.06 0.14 -0.04 3.93 3.98 2q6nD1 PRO 36 HA -0.06 0.06 0.56 -0.51 4.44 4.49 2q6nD1 PRO 36 HB2 -0.49 0.05 -0.05 -0.04 2.28 1.75 2q6nD1 PRO 36 HB3 -0.26 -0.03 -0.03 -0.04 2.02 1.66 2q6nD1 PRO 36 HG2 -0.51 -0.03 0.12 -0.04 2.03 1.57 2q6nD1 PRO 36 HG3 -1.32 0.06 0.02 -0.04 2.03 0.75 2q6nD1 PRO 36 HD2 -0.16 0.01 0.20 -0.04 3.68 3.68 2q6nD1 PRO 36 HD3 -0.13 0.51 0.28 -0.04 3.65 4.27 2q6nD1 LEU 37 H -0.02 0.23 0.15 -0.55 8.37 8.18 2q6nD1 LEU 37 HA -0.04 0.07 0.45 -0.75 4.35 4.07 2q6nD1 LEU 37 HB2 -0.00 -0.06 0.11 -0.04 1.64 1.65 2q6nD1 LEU 37 HB3 -0.02 0.03 0.15 -0.04 1.64 1.76 2q6nD1 LEU 37 HG -0.01 0.01 0.05 -0.04 1.64 1.64 2q6nD1 LEU 37 HD13 0.01 0.01 0.13 -0.04 0.93 1.04 2q6nD1 LEU 37 HD23 -0.00 -0.02 0.05 -0.04 0.89 0.88 2q6nD1 PRO 38 HA -0.03 0.14 0.51 -0.51 4.44 4.56 2q6nD1 PRO 38 HB2 -0.02 -0.02 0.06 -0.04 2.28 2.25 2q6nD1 PRO 38 HB3 -0.02 0.04 0.12 -0.04 2.02 2.11 2q6nD1 PRO 38 HG2 -0.03 0.01 0.10 -0.04 2.03 2.07 2q6nD1 PRO 38 HG3 -0.05 0.12 0.09 -0.04 2.03 2.15 2q6nD1 PRO 38 HD2 -0.03 0.05 0.24 -0.04 3.68 3.90 2q6nD1 PRO 38 HD3 -0.04 0.16 0.27 -0.04 3.65 3.99 2q6nD1 VAL 39 H 0.02 0.20 0.10 -0.55 8.24 8.01 2q6nD1 VAL 39 HA 0.04 0.00 0.32 -0.75 4.13 3.74 2q6nD1 VAL 39 HB -0.04 0.26 0.07 -0.04 2.12 2.37 2q6nD1 VAL 39 HG13 -0.08 -0.01 -0.15 -0.04 0.97 0.69 2q6nD1 VAL 39 HG23 -0.02 -0.02 -0.12 -0.04 0.95 0.74 2q6nD1 LEU 40 H 0.01 0.64 -0.30 -0.55 8.37 8.18 2q6nD1 LEU 40 HA 0.16 0.07 0.66 -0.75 4.35 4.48 2q6nD1 LEU 40 HB2 0.03 0.06 0.02 -0.04 1.64 1.72 2q6nD1 LEU 40 HB3 0.08 -0.11 0.08 -0.04 1.64 1.64 2q6nD1 LEU 40 HG -0.05 0.10 0.05 -0.04 1.64 1.70 2q6nD1 LEU 40 HD13 -0.03 -0.01 0.02 -0.04 0.93 0.87 2q6nD1 LEU 40 HD23 -0.23 -0.01 -0.08 -0.04 0.89 0.53 2q6nD1 GLY 41 H 0.06 0.28 -0.23 -0.55 8.43 7.99 2q6nD1 GLY 41 HA2 0.05 0.09 0.28 -0.51 4.01 3.92 2q6nD1 GLY 41 HA3 0.15 0.19 0.44 -0.51 4.01 4.28 2q6nD1 ASN 42 H 0.14 0.64 0.30 -0.55 8.53 9.06 2q6nD1 ASN 42 HA 0.06 0.13 0.58 -0.75 4.76 4.78 2q6nD1 ASN 42 HB2 0.10 0.01 0.12 -0.04 2.88 3.07 2q6nD1 ASN 42 HB3 0.08 -0.01 0.13 -0.04 2.79 2.94 2q6nD1 ASN 42 HD21 0.04 0.24 -0.70 -0.04 7.03 6.57 2q6nD1 ASN 42 HD22 0.05 0.04 -0.32 -0.04 7.74 7.46 2q6nD1 LEU 43 H 0.10 0.47 -0.53 -0.55 8.37 7.86 2q6nD1 LEU 43 HA 0.08 0.08 0.54 -0.75 4.35 4.30 2q6nD1 LEU 43 HB2 0.26 0.21 0.11 -0.04 1.64 2.17 2q6nD1 LEU 43 HB3 0.12 -0.06 0.10 -0.04 1.64 1.75 2q6nD1 LEU 43 HG 0.12 0.00 -0.24 -0.04 1.64 1.48 2q6nD1 LEU 43 HD13 0.20 -0.01 0.04 -0.04 0.93 1.12 2q6nD1 LEU 43 HD23 0.19 -0.00 0.00 -0.04 0.89 1.04 2q6nD1 LEU 44 H 0.06 0.16 0.03 -0.55 8.37 8.08 2q6nD1 LEU 44 HA 0.05 0.09 0.35 -0.75 4.35 4.08 2q6nD1 LEU 44 HB2 0.03 0.03 0.03 -0.04 1.64 1.70 2q6nD1 LEU 44 HB3 0.03 0.02 0.16 -0.04 1.64 1.81 2q6nD1 LEU 44 HG 0.04 0.00 0.04 -0.04 1.64 1.68 2q6nD1 LEU 44 HD13 0.04 -0.03 0.10 -0.04 0.93 0.99 2q6nD1 LEU 44 HD23 0.02 0.00 0.04 -0.04 0.89 0.91 2q6nD1 GLN 45 H 0.05 -0.01 -1.31 -0.55 8.47 6.66 2q6nD1 GLN 45 HA 0.04 0.18 0.85 -0.75 4.36 4.68 2q6nD1 GLN 45 HB2 0.06 0.05 -0.08 -0.04 2.15 2.15 2q6nD1 GLN 45 HB3 0.07 -0.01 -0.01 -0.04 2.02 2.03 2q6nD1 GLN 45 HG2 0.07 -0.03 -0.07 -0.04 2.40 2.32 2q6nD1 GLN 45 HG3 0.06 0.05 -0.11 -0.04 2.39 2.36 2q6nD1 GLN 45 HE21 0.03 -0.05 -0.12 -0.04 6.97 6.79 2q6nD1 GLN 45 HE22 0.04 0.12 -0.26 -0.04 7.69 7.54 2q6nD1 MET 46 H 0.04 0.24 0.03 -0.55 8.47 8.23 2q6nD1 MET 46 HA -0.00 -0.05 0.42 -0.75 4.52 4.14 2q6nD1 MET 46 HB2 0.02 0.07 0.13 -0.04 2.15 2.32 2q6nD1 MET 46 HB3 -0.04 -0.01 0.06 -0.04 2.03 2.00 2q6nD1 MET 46 HG2 0.02 0.36 0.33 -0.04 2.63 3.29 2q6nD1 MET 46 HG3 -0.06 -0.11 0.02 -0.04 2.56 2.38 2q6nD1 MET 46 HE3 -0.22 -0.02 -0.02 -0.04 2.10 1.81 2q6nD1 ASP 47 H -0.03 0.08 0.17 -0.55 8.40 8.07 2q6nD1 ASP 47 HA 0.02 0.18 0.70 -0.75 4.63 4.78 2q6nD1 ASP 47 HB2 0.00 0.13 0.00 -0.04 2.71 2.80 2q6nD1 ASP 47 HB3 -0.01 -0.04 -0.24 -0.04 2.70 2.37 2q6nD1 ARG 48 H 0.03 0.16 0.13 -0.55 8.46 8.23 2q6nD1 ARG 48 HA 0.10 0.11 0.38 -0.75 4.34 4.19 2q6nD1 ARG 48 HB2 0.03 0.05 0.12 -0.04 1.90 2.07 2q6nD1 ARG 48 HB3 0.03 -0.05 0.17 -0.04 1.80 1.90 2q6nD1 ARG 48 HG2 0.00 0.02 -0.32 -0.04 1.67 1.33 2q6nD1 ARG 48 HG3 -0.00 0.00 0.00 -0.04 1.67 1.63 2q6nD1 ARG 48 HD2 -0.01 0.01 0.01 -0.04 3.22 3.19 2q6nD1 ARG 48 HD3 -0.00 -0.01 -0.00 -0.04 3.22 3.17 2q6nD1 LYS 49 H 0.04 0.08 -0.07 -0.55 8.42 7.92 2q6nD1 LYS 49 HA 0.06 0.07 0.29 -0.75 4.32 3.98 2q6nD1 LYS 49 HB2 0.03 0.00 0.09 -0.04 1.87 1.96 2q6nD1 LYS 49 HB3 0.03 -0.05 -0.04 -0.04 1.79 1.69 2q6nD1 LYS 49 HG2 0.04 -0.05 0.01 -0.04 1.46 1.42 2q6nD1 LYS 49 HG3 0.04 0.04 0.16 -0.04 1.46 1.66 2q6nD1 LYS 49 HD2 0.03 0.06 0.01 -0.04 1.69 1.76 2q6nD1 LYS 49 HD3 0.03 0.00 0.02 -0.04 1.68 1.69 2q6nD1 LYS 49 HE2 0.03 -0.03 -0.01 -0.04 2.99 2.93 2q6nD1 LYS 49 HE3 0.04 -0.04 -0.04 -0.04 2.99 2.90 2q6nD1 GLY 50 H 0.07 0.34 -1.00 -0.55 8.43 7.29 2q6nD1 GLY 50 HA2 0.03 0.07 0.29 -0.51 4.01 3.89 2q6nD1 GLY 50 HA3 0.04 0.21 1.05 -0.51 4.01 4.80 2q6nD1 LEU 51 H -0.06 0.20 0.18 -0.55 8.37 8.14 2q6nD1 LEU 51 HA -0.43 0.15 0.60 -0.75 4.35 3.92 2q6nD1 LEU 51 HB2 -0.03 -0.00 0.13 -0.04 1.64 1.70 2q6nD1 LEU 51 HB3 -0.91 0.04 0.01 -0.04 1.64 0.74 2q6nD1 LEU 51 HG -0.15 -0.03 0.07 -0.04 1.64 1.48 2q6nD1 LEU 51 HD13 -0.15 0.02 0.02 -0.04 0.93 0.78 2q6nD1 LEU 51 HD23 -0.30 0.03 -0.05 -0.04 0.89 0.52 2q6nD1 LEU 52 H 0.05 0.21 0.02 -0.55 8.37 8.11 2q6nD1 LEU 52 HA 0.19 0.07 0.32 -0.75 4.35 4.18 2q6nD1 LEU 52 HB2 0.13 0.08 0.02 -0.04 1.64 1.82 2q6nD1 LEU 52 HB3 0.05 0.06 0.01 -0.04 1.64 1.71 2q6nD1 LEU 52 HG 0.07 -0.00 -0.38 -0.04 1.64 1.29 2q6nD1 LEU 52 HD13 0.19 -0.02 -0.05 -0.04 0.93 1.01 2q6nD1 LEU 52 HD23 -0.01 0.04 -0.08 -0.04 0.89 0.80 2q6nD1 ARG 53 H -0.01 0.17 -0.46 -0.55 8.46 7.60 2q6nD1 ARG 53 HA 0.04 0.13 0.43 -0.75 4.34 4.19 2q6nD1 ARG 53 HB2 0.03 0.07 -0.07 -0.04 1.90 1.89 2q6nD1 ARG 53 HB3 0.01 -0.02 -0.21 -0.04 1.80 1.54 2q6nD1 ARG 53 HG2 0.03 -0.01 -0.01 -0.04 1.67 1.64 2q6nD1 ARG 53 HG3 0.02 -0.01 0.06 -0.04 1.67 1.70 2q6nD1 ARG 53 HD2 0.04 0.02 0.00 -0.04 3.22 3.24 2q6nD1 ARG 53 HD3 0.05 -0.03 0.04 -0.04 3.22 3.24 2q6nD1 SER 54 H -0.15 0.32 -0.81 -0.55 8.46 7.27 2q6nD1 SER 54 HA -0.02 0.12 0.70 -0.75 4.49 4.54 2q6nD1 SER 54 HB2 -0.38 0.19 0.32 -0.04 3.95 4.04 2q6nD1 SER 54 HB3 -0.10 0.02 0.05 -0.04 3.93 3.86 2q6nD1 PHE 55 H -0.30 0.61 0.12 -0.55 8.34 8.22 2q6nD1 PHE 55 HA 0.27 0.05 0.30 -0.75 4.62 4.48 2q6nD1 PHE 55 HB2 0.10 0.07 0.06 -0.04 3.15 3.33 2q6nD1 PHE 55 HB3 0.18 -0.01 -0.02 -0.04 3.06 3.17 2q6nD1 PHE 55 HD2 0.03 -0.02 -0.07 -0.04 7.28 7.19 2q6nD1 PHE 55 HE2 -0.78 0.00 -0.09 -0.04 7.38 6.48 2q6nD1 PHE 55 HZ -1.32 0.01 -0.06 -0.04 7.32 5.91 2q6nD1 LEU 56 H 0.17 0.29 -0.46 -0.55 8.37 7.82 2q6nD1 LEU 56 HA 0.15 0.07 0.46 -0.75 4.35 4.27 2q6nD1 LEU 56 HB2 0.08 0.01 0.01 -0.04 1.64 1.71 2q6nD1 LEU 56 HB3 0.09 0.00 -0.05 -0.04 1.64 1.64 2q6nD1 LEU 56 HG 0.15 0.32 0.07 -0.04 1.64 2.14 2q6nD1 LEU 56 HD13 0.10 -0.01 -0.09 -0.04 0.93 0.88 2q6nD1 LEU 56 HD23 0.15 -0.03 -0.09 -0.04 0.89 0.88 2q6nD1 ARG 57 H 0.05 0.27 -0.32 -0.55 8.46 7.91 2q6nD1 ARG 57 HA 0.01 0.03 0.40 -0.75 4.34 4.02 2q6nD1 ARG 57 HB2 0.02 0.31 0.25 -0.04 1.90 2.44 2q6nD1 ARG 57 HB3 0.01 0.05 0.04 -0.04 1.80 1.86 2q6nD1 ARG 57 HG2 0.00 -0.00 0.07 -0.04 1.67 1.70 2q6nD1 ARG 57 HG3 0.01 -0.04 0.08 -0.04 1.67 1.68 2q6nD1 ARG 57 HD2 0.01 -0.04 0.03 -0.04 3.22 3.18 2q6nD1 ARG 57 HD3 0.02 0.05 0.06 -0.04 3.22 3.31 2q6nD1 LEU 58 H -0.00 0.32 -0.57 -0.55 8.37 7.57 2q6nD1 LEU 58 HA -0.05 0.13 0.70 -0.75 4.35 4.38 2q6nD1 LEU 58 HB2 -0.10 0.09 0.01 -0.04 1.64 1.59 2q6nD1 LEU 58 HB3 -0.43 -0.06 -0.08 -0.04 1.64 1.03 2q6nD1 LEU 58 HG 0.04 0.07 -0.12 -0.04 1.64 1.60 2q6nD1 LEU 58 HD13 0.19 -0.03 -0.17 -0.04 0.93 0.88 2q6nD1 LEU 58 HD23 0.13 -0.01 -0.02 -0.04 0.89 0.95 2q6nD1 ARG 59 H -0.15 0.37 -0.12 -0.55 8.46 8.02 2q6nD1 ARG 59 HA -0.40 0.04 0.44 -0.75 4.34 3.67 2q6nD1 ARG 59 HB2 0.18 0.02 0.14 -0.04 1.90 2.20 2q6nD1 ARG 59 HB3 0.05 0.09 0.15 -0.04 1.80 2.05 2q6nD1 ARG 59 HG2 0.05 -0.02 -0.30 -0.04 1.67 1.35 2q6nD1 ARG 59 HG3 0.16 0.17 0.07 -0.04 1.67 2.04 2q6nD1 ARG 59 HD2 0.15 -0.07 -0.03 -0.04 3.22 3.23 2q6nD1 ARG 59 HD3 0.09 0.02 -0.08 -0.04 3.22 3.21 2q6nD1 GLU 60 H -0.06 0.23 -0.48 -0.55 8.60 7.73 2q6nD1 GLU 60 HA -0.03 0.06 0.32 -0.75 4.29 3.89 2q6nD1 GLU 60 HB2 -0.04 0.11 -0.05 -0.04 2.09 2.06 2q6nD1 GLU 60 HB3 -0.03 -0.03 -0.00 -0.04 1.99 1.88 2q6nD1 GLU 60 HG2 0.01 0.13 -0.02 -0.04 2.34 2.43 2q6nD1 GLU 60 HG3 0.00 -0.04 -0.03 -0.04 2.34 2.23 2q6nD1 LYS 61 H -0.17 0.26 -0.55 -0.55 8.42 7.41 2q6nD1 LYS 61 HA -0.21 0.11 0.73 -0.75 4.32 4.19 2q6nD1 LYS 61 HB2 -0.24 -0.02 0.03 -0.04 1.87 1.60 2q6nD1 LYS 61 HB3 -0.48 0.10 0.13 -0.04 1.79 1.49 2q6nD1 LYS 61 HG2 -1.15 0.01 -0.24 -0.04 1.46 0.04 2q6nD1 LYS 61 HG3 -0.37 -0.04 0.02 -0.04 1.46 1.03 2q6nD1 LYS 61 HD2 -0.18 -0.00 0.00 -0.04 1.69 1.47 2q6nD1 LYS 61 HD3 -0.35 0.00 -0.02 -0.04 1.68 1.27 2q6nD1 LYS 61 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.90 2q6nD1 LYS 61 HE3 -0.26 -0.00 -0.06 -0.04 2.99 2.63 2q6nD1 TYR 62 H -0.17 0.32 -0.00 -0.55 8.29 7.88 2q6nD1 TYR 62 HA -0.02 0.12 0.69 -0.75 4.56 4.59 2q6nD1 TYR 62 HB2 -0.21 -0.02 0.13 -0.04 3.06 2.93 2q6nD1 TYR 62 HB3 0.03 0.04 -0.02 -0.04 2.98 2.98 2q6nD1 TYR 62 HD2 -0.16 0.14 -0.04 -0.04 7.15 7.04 2q6nD1 TYR 62 HE2 -0.03 0.01 -0.09 -0.04 6.85 6.69 2q6nD1 GLY 63 H 0.19 0.16 0.09 -0.55 8.43 8.33 2q6nD1 GLY 63 HA2 0.09 0.19 0.54 -0.51 4.01 4.31 2q6nD1 GLY 63 HA3 0.14 0.02 0.38 -0.51 4.01 4.04 2q6nD1 ASP 64 H 0.11 0.18 0.17 -0.55 8.40 8.31 2q6nD1 ASP 64 HA 0.16 0.11 0.65 -0.75 4.63 4.80 2q6nD1 ASP 64 HB2 0.07 -0.02 0.14 -0.04 2.71 2.87 2q6nD1 ASP 64 HB3 0.08 0.19 0.32 -0.04 2.70 3.25 2q6nD1 VAL 65 H 0.21 0.05 -0.51 -0.55 8.24 7.43 2q6nD1 VAL 65 HA -0.00 0.48 0.86 -0.75 4.13 4.71 2q6nD1 VAL 65 HB 0.12 -0.07 0.09 -0.04 2.12 2.21 2q6nD1 VAL 65 HG13 0.03 0.01 -0.12 -0.04 0.97 0.85 2q6nD1 VAL 65 HG23 0.09 -0.02 -0.16 -0.04 0.95 0.81 2q6nD1 PHE 66 H -0.43 0.29 0.25 -0.55 8.34 7.90 2q6nD1 PHE 66 HA -0.14 0.32 0.79 -0.75 4.62 4.83 2q6nD1 PHE 66 HB2 -0.26 0.06 0.12 -0.04 3.15 3.03 2q6nD1 PHE 66 HB3 0.01 -0.12 -0.11 -0.04 3.06 2.80 2q6nD1 PHE 66 HD2 -0.04 -0.01 -0.29 -0.04 7.28 6.90 2q6nD1 PHE 66 HE2 0.05 -0.03 -0.10 -0.04 7.38 7.26 2q6nD1 PHE 66 HZ 0.09 -0.03 0.04 -0.04 7.32 7.38 2q6nD1 THR 67 H -0.05 0.67 0.06 -0.55 8.28 8.41 2q6nD1 THR 67 HA -0.21 0.26 1.15 -0.75 4.39 4.83 2q6nD1 THR 67 HB -0.05 0.09 -0.09 -0.04 4.32 4.22 2q6nD1 THR 67 HG23 -0.15 -0.02 -0.27 -0.04 1.22 0.74 2q6nD1 VAL 68 H -0.16 0.34 0.15 -0.55 8.24 8.02 2q6nD1 VAL 68 HA 0.11 0.16 0.78 -0.75 4.13 4.42 2q6nD1 VAL 68 HB 0.26 0.00 -0.06 -0.04 2.12 2.28 2q6nD1 VAL 68 HG13 -0.02 -0.00 -0.08 -0.04 0.97 0.83 2q6nD1 VAL 68 HG23 0.12 -0.02 -0.12 -0.04 0.95 0.89 2q6nD1 TYR 69 H 0.24 0.12 0.07 -0.55 8.29 8.17 2q6nD1 TYR 69 HA -0.01 0.29 0.94 -0.75 4.56 5.03 2q6nD1 TYR 69 HB2 0.01 -0.13 0.11 -0.04 3.06 3.01 2q6nD1 TYR 69 HB3 0.02 0.10 -0.19 -0.04 2.98 2.87 2q6nD1 TYR 69 HD2 -0.01 0.04 -0.31 -0.04 7.15 6.83 2q6nD1 TYR 69 HE2 -0.02 0.05 -0.12 -0.04 6.85 6.72 2q6nD1 LEU 70 H -0.04 0.35 0.06 -0.55 8.37 8.19 2q6nD1 LEU 70 HA -0.03 0.00 0.42 -0.75 4.35 3.99 2q6nD1 LEU 70 HB2 -0.02 0.05 0.18 -0.04 1.64 1.81 2q6nD1 LEU 70 HB3 -0.07 0.02 0.06 -0.04 1.64 1.61 2q6nD1 LEU 70 HG -0.08 0.03 -0.06 -0.04 1.64 1.49 2q6nD1 LEU 70 HD13 -0.13 -0.00 -0.03 -0.04 0.93 0.73 2q6nD1 LEU 70 HD23 -0.13 -0.01 -0.08 -0.04 0.89 0.63 2q6nD1 GLY 71 H 0.08 0.32 0.16 -0.55 8.43 8.45 2q6nD1 GLY 71 HA2 0.30 0.12 0.04 -0.51 4.01 3.95 2q6nD1 GLY 71 HA3 0.14 0.08 0.46 -0.51 4.01 4.18 2q6nD1 SER 72 H 0.09 0.19 0.27 -0.55 8.46 8.47 2q6nD1 SER 72 HA 0.14 0.11 0.77 -0.75 4.49 4.76 2q6nD1 SER 72 HB2 0.07 0.02 0.06 -0.04 3.95 4.05 2q6nD1 SER 72 HB3 0.07 -0.03 0.09 -0.04 3.93 4.02 2q6nD1 ARG 73 H 0.05 0.27 0.08 -0.55 8.46 8.31 2q6nD1 ARG 73 HA 0.01 0.16 0.63 -0.75 4.34 4.39 2q6nD1 ARG 73 HB2 -0.01 -0.02 0.07 -0.04 1.90 1.90 2q6nD1 ARG 73 HB3 -0.02 0.05 0.06 -0.04 1.80 1.85 2q6nD1 ARG 73 HG2 -0.00 -0.00 0.06 -0.04 1.67 1.68 2q6nD1 ARG 73 HG3 0.02 -0.17 0.12 -0.04 1.67 1.59 2q6nD1 ARG 73 HD2 -0.02 -0.05 0.13 -0.04 3.22 3.23 2q6nD1 ARG 73 HD3 -0.01 0.21 0.23 -0.04 3.22 3.60 2q6nD1 PRO 74 HA -0.76 0.12 0.70 -0.51 4.44 3.98 2q6nD1 PRO 74 HB2 -0.41 0.06 -0.03 -0.04 2.28 1.86 2q6nD1 PRO 74 HB3 -0.68 0.02 -0.01 -0.04 2.02 1.31 2q6nD1 PRO 74 HG2 -0.12 -0.00 0.24 -0.04 2.03 2.10 2q6nD1 PRO 74 HG3 -0.06 0.03 0.09 -0.04 2.03 2.04 2q6nD1 PRO 74 HD2 -0.05 0.04 0.27 -0.04 3.68 3.90 2q6nD1 PRO 74 HD3 -0.01 0.26 0.23 -0.04 3.65 4.09 2q6nD1 VAL 75 H -0.26 0.51 0.30 -0.55 8.24 8.24 2q6nD1 VAL 75 HA -0.08 0.34 1.08 -0.75 4.13 4.72 2q6nD1 VAL 75 HB 0.23 -0.00 -0.08 -0.04 2.12 2.23 2q6nD1 VAL 75 HG13 0.10 -0.02 -0.16 -0.04 0.97 0.86 2q6nD1 VAL 75 HG23 -0.24 0.02 -0.15 -0.04 0.95 0.54 2q6nD1 VAL 76 H -0.09 0.65 0.38 -0.55 8.24 8.63 2q6nD1 VAL 76 HA -0.23 0.21 0.80 -0.75 4.13 4.17 2q6nD1 VAL 76 HB -0.07 -0.02 0.06 -0.04 2.12 2.05 2q6nD1 VAL 76 HG13 -0.08 -0.01 -0.10 -0.04 0.97 0.74 2q6nD1 VAL 76 HG23 -0.06 0.01 -0.07 -0.04 0.95 0.79 2q6nD1 VAL 77 H -0.43 0.40 0.30 -0.55 8.24 7.96 2q6nD1 VAL 77 HA -0.39 0.15 0.98 -0.75 4.13 4.11 2q6nD1 VAL 77 HB -1.58 -0.05 0.07 -0.04 2.12 0.51 2q6nD1 VAL 77 HG13 -0.59 -0.00 -0.10 -0.04 0.97 0.24 2q6nD1 VAL 77 HG23 -0.83 0.02 -0.24 -0.04 0.95 -0.13 2q6nD1 LEU 78 H -0.23 0.42 0.17 -0.55 8.37 8.18 2q6nD1 LEU 78 HA -0.05 0.38 1.06 -0.75 4.35 4.99 2q6nD1 LEU 78 HB2 -0.16 -0.10 0.01 -0.04 1.64 1.35 2q6nD1 LEU 78 HB3 -0.05 0.05 -0.26 -0.04 1.64 1.35 2q6nD1 LEU 78 HG -0.26 -0.05 -0.27 -0.04 1.64 1.02 2q6nD1 LEU 78 HD13 -0.55 0.05 -0.11 -0.04 0.93 0.28 2q6nD1 LEU 78 HD23 0.04 0.04 -0.33 -0.04 0.89 0.61 2q6nD1 CYS 79 H 0.05 0.65 0.25 -0.55 8.50 8.90 2q6nD1 CYS 79 HA 0.04 0.14 0.88 -0.75 4.58 4.89 2q6nD1 CYS 79 HB2 0.13 -0.01 0.10 -0.04 2.97 3.16 2q6nD1 CYS 79 HB3 0.12 -0.03 0.04 -0.04 2.97 3.06 2q6nD1 GLY 80 H 0.05 0.16 -0.13 -0.55 8.43 7.96 2q6nD1 GLY 80 HA2 0.07 0.17 0.40 -0.51 4.01 4.14 2q6nD1 GLY 80 HA3 0.06 0.13 0.89 -0.51 4.01 4.59 2q6nD1 THR 81 H 0.03 0.21 0.21 -0.55 8.28 8.18 2q6nD1 THR 81 HA -0.11 0.12 0.39 -0.75 4.39 4.03 2q6nD1 THR 81 HB -0.48 -0.07 0.03 -0.04 4.32 3.76 2q6nD1 THR 81 HG23 -0.74 0.03 -0.21 -0.04 1.22 0.25 2q6nD1 ASP 82 H 0.03 -0.01 -0.44 -0.55 8.40 7.44 2q6nD1 ASP 82 HA 0.00 0.14 0.59 -0.75 4.63 4.61 2q6nD1 ASP 82 HB2 0.07 -0.03 0.10 -0.04 2.71 2.81 2q6nD1 ASP 82 HB3 0.06 0.05 -0.05 -0.04 2.70 2.71 2q6nD1 ALA 83 H 0.05 0.14 -0.04 -0.55 8.40 8.00 2q6nD1 ALA 83 HA 0.11 0.01 0.23 -0.75 4.34 3.94 2q6nD1 ALA 83 HB3 0.07 0.05 0.02 -0.04 1.41 1.51 2q6nD1 ILE 84 H -0.01 0.27 -0.81 -0.55 8.25 7.15 2q6nD1 ILE 84 HA -0.14 0.11 0.41 -0.75 4.18 3.81 2q6nD1 ILE 84 HB -0.08 0.01 -0.01 -0.04 1.89 1.77 2q6nD1 ILE 84 HG12 -0.04 0.19 -0.30 -0.04 1.49 1.29 2q6nD1 ILE 84 HG13 -0.07 -0.02 -0.25 -0.04 1.21 0.83 2q6nD1 ILE 84 HG23 -0.14 -0.01 -0.18 -0.04 0.93 0.55 2q6nD1 ILE 84 HD13 -0.12 0.06 -0.19 -0.04 0.88 0.58 2q6nD1 ARG 85 H -0.05 0.35 -0.04 -0.55 8.46 8.17 2q6nD1 ARG 85 HA -0.05 -0.03 0.30 -0.75 4.34 3.81 2q6nD1 ARG 85 HB2 -0.02 0.13 0.21 -0.04 1.90 2.17 2q6nD1 ARG 85 HB3 -0.01 -0.07 -0.00 -0.04 1.80 1.68 2q6nD1 ARG 85 HG2 -0.04 -0.08 0.03 -0.04 1.67 1.53 2q6nD1 ARG 85 HG3 -0.07 0.07 0.12 -0.04 1.67 1.74 2q6nD1 ARG 85 HD2 -0.11 0.10 0.08 -0.04 3.22 3.25 2q6nD1 ARG 85 HD3 -0.04 -0.10 0.02 -0.04 3.22 3.07 2q6nD1 GLU 86 H 0.06 0.55 -0.21 -0.55 8.60 8.45 2q6nD1 GLU 86 HA 0.11 -0.05 0.29 -0.75 4.29 3.89 2q6nD1 GLU 86 HB2 0.26 0.12 -0.12 -0.04 2.09 2.31 2q6nD1 GLU 86 HB3 0.34 -0.02 -0.06 -0.04 1.99 2.21 2q6nD1 GLU 86 HG2 0.07 -0.04 0.01 -0.04 2.34 2.34 2q6nD1 GLU 86 HG3 0.07 0.04 -0.03 -0.04 2.34 2.37 2q6nD1 ALA 87 H -0.07 0.62 -0.70 -0.55 8.40 7.71 2q6nD1 ALA 87 HA -0.16 0.15 0.84 -0.75 4.34 4.41 2q6nD1 ALA 87 HB3 -1.64 0.01 -0.05 -0.04 1.41 -0.31 2q6nD1 LEU 88 H -0.25 0.69 0.12 -0.55 8.37 8.38 2q6nD1 LEU 88 HA -0.12 0.13 0.41 -0.75 4.35 4.01 2q6nD1 LEU 88 HB2 -0.13 -0.11 -0.11 -0.04 1.64 1.25 2q6nD1 LEU 88 HB3 -0.10 0.28 0.14 -0.04 1.64 1.92 2q6nD1 LEU 88 HG -0.32 -0.03 -0.02 -0.04 1.64 1.23 2q6nD1 LEU 88 HD13 -0.21 0.00 0.04 -0.04 0.93 0.73 2q6nD1 LEU 88 HD23 -0.50 0.01 -0.05 -0.04 0.89 0.32 2q6nD1 VAL 89 H -0.03 0.52 -0.35 -0.55 8.24 7.84 2q6nD1 VAL 89 HA 0.01 0.18 1.09 -0.75 4.13 4.65 2q6nD1 VAL 89 HB 0.01 0.05 0.06 -0.04 2.12 2.20 2q6nD1 VAL 89 HG13 0.01 -0.01 -0.10 -0.04 0.97 0.84 2q6nD1 VAL 89 HG23 -0.02 -0.01 -0.19 -0.04 0.95 0.70 2q6nD1 ASP 90 H 0.04 0.44 -0.03 -0.55 8.40 8.30 2q6nD1 ASP 90 HA 0.04 0.04 0.39 -0.75 4.63 4.35 2q6nD1 ASP 90 HB2 0.10 0.36 0.15 -0.04 2.71 3.28 2q6nD1 ASP 90 HB3 0.07 -0.03 0.22 -0.04 2.70 2.92 2q6nD1 GLN 91 H 0.06 -0.15 -1.27 -0.55 8.47 6.57 2q6nD1 GLN 91 HA 0.03 0.00 0.38 -0.75 4.36 4.02 2q6nD1 GLN 91 HB2 0.21 0.17 -0.10 -0.04 2.15 2.40 2q6nD1 GLN 91 HB3 -0.00 -0.16 0.15 -0.04 2.02 1.97 2q6nD1 GLN 91 HG2 0.04 -0.11 0.23 -0.04 2.40 2.52 2q6nD1 GLN 91 HG3 0.12 0.37 -0.06 -0.04 2.39 2.78 2q6nD1 GLN 91 HE21 0.52 -0.03 0.17 -0.04 6.97 7.59 2q6nD1 GLN 91 HE22 0.31 0.04 0.06 -0.04 7.69 8.06 2q6nD1 ALA 92 H 0.04 0.38 -0.20 -0.55 8.40 8.08 2q6nD1 ALA 92 HA 0.06 0.22 0.21 -0.75 4.34 4.08 2q6nD1 ALA 92 HB3 0.02 -0.05 0.18 -0.04 1.41 1.53 2q6nD1 GLU 93 H -0.00 0.05 -0.52 -0.55 8.60 7.58 2q6nD1 GLU 93 HA -0.04 0.07 0.49 -0.75 4.29 4.05 2q6nD1 GLU 93 HB2 -0.01 0.00 0.05 -0.04 2.09 2.09 2q6nD1 GLU 93 HB3 -0.04 -0.01 0.05 -0.04 1.99 1.95 2q6nD1 GLU 93 HG2 -0.02 0.00 -0.02 -0.04 2.34 2.26 2q6nD1 GLU 93 HG3 -0.05 0.01 -0.19 -0.04 2.34 2.07 2q6nD1 ALA 94 H -0.10 0.27 0.02 -0.55 8.40 8.04 2q6nD1 ALA 94 HA -0.21 -0.05 0.45 -0.75 4.34 3.78 2q6nD1 ALA 94 HB3 -0.36 0.03 0.09 -0.04 1.41 1.12 2q6nD1 PHE 95 H -0.02 0.30 -0.61 -0.55 8.34 7.45 2q6nD1 PHE 95 HA -0.09 0.23 0.94 -0.75 4.62 4.95 2q6nD1 PHE 95 HB2 -0.13 0.08 -0.13 -0.04 3.15 2.92 2q6nD1 PHE 95 HB3 -0.12 -0.02 0.07 -0.04 3.06 2.94 2q6nD1 PHE 95 HD2 -0.19 0.19 -0.20 -0.04 7.28 7.04 2q6nD1 PHE 95 HE2 -0.39 0.01 -0.14 -0.04 7.38 6.82 2q6nD1 PHE 95 HZ -0.42 -0.01 -0.18 -0.04 7.32 6.67 2q6nD1 SER 96 H -0.11 0.15 -0.13 -0.55 8.46 7.82 2q6nD1 SER 96 HA -0.17 0.13 0.87 -0.75 4.49 4.57 2q6nD1 SER 96 HB2 -0.55 -0.06 0.07 -0.04 3.95 3.37 2q6nD1 SER 96 HB3 -0.18 0.13 0.16 -0.04 3.93 4.01 2q6nD1 GLY 97 H -0.17 0.03 0.07 -0.55 8.43 7.82 2q6nD1 GLY 97 HA2 -0.29 -0.11 0.42 -0.51 4.01 3.52 2q6nD1 GLY 97 HA3 -0.17 -0.00 0.22 -0.51 4.01 3.55 2q6nD1 ARG 98 H -0.26 -0.00 0.20 -0.55 8.46 7.84 2q6nD1 ARG 98 HA -0.34 0.21 0.71 -0.75 4.34 4.16 2q6nD1 ARG 98 HB2 -0.26 0.05 0.14 -0.04 1.90 1.79 2q6nD1 ARG 98 HB3 -0.11 -0.06 0.03 -0.04 1.80 1.62 2q6nD1 ARG 98 HG2 0.08 -0.11 0.11 -0.04 1.67 1.70 2q6nD1 ARG 98 HG3 0.06 0.43 -0.15 -0.04 1.67 1.97 2q6nD1 ARG 98 HD2 0.04 -0.22 -0.08 -0.04 3.22 2.91 2q6nD1 ARG 98 HD3 -0.19 0.31 0.17 -0.04 3.22 3.47 2q6nD1 GLY 99 H -0.13 0.63 -0.12 -0.55 8.43 8.27 2q6nD1 GLY 99 HA2 -0.08 0.14 0.47 -0.51 4.01 4.04 2q6nD1 GLY 99 HA3 -0.13 -0.05 0.08 -0.51 4.01 3.40 2q6nD1 LYS 100 H -0.08 0.19 0.11 -0.55 8.42 8.08 2q6nD1 LYS 100 HA -0.11 0.21 0.83 -0.75 4.32 4.49 2q6nD1 LYS 100 HB2 -0.05 -0.01 -0.02 -0.04 1.87 1.74 2q6nD1 LYS 100 HB3 -0.09 -0.06 -0.13 -0.04 1.79 1.47 2q6nD1 LYS 100 HG2 -0.05 0.14 -0.14 -0.04 1.46 1.38 2q6nD1 LYS 100 HG3 -0.03 0.02 -0.32 -0.04 1.46 1.09 2q6nD1 LYS 100 HD2 -0.02 -0.03 -0.08 -0.04 1.69 1.52 2q6nD1 LYS 100 HD3 -0.03 -0.08 -0.10 -0.04 1.68 1.43 2q6nD1 LYS 100 HE2 0.02 0.00 -0.06 -0.04 2.99 2.91 2q6nD1 LYS 100 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.90 2q6nD1 ILE 101 H -0.34 0.20 0.00 -0.55 8.25 7.57 2q6nD1 ILE 101 HA 0.02 0.21 0.89 -0.75 4.18 4.54 2q6nD1 ILE 101 HB -0.18 -0.07 0.08 -0.04 1.89 1.68 2q6nD1 ILE 101 HG12 0.11 0.02 -0.17 -0.04 1.49 1.40 2q6nD1 ILE 101 HG13 0.31 0.02 -0.05 -0.04 1.21 1.45 2q6nD1 ILE 101 HG23 0.11 -0.03 -0.04 -0.04 0.93 0.93 2q6nD1 ILE 101 HD13 0.15 0.06 -0.08 -0.04 0.88 0.96 2q6nD1 ALA 102 H 0.03 0.29 0.11 -0.55 8.40 8.29 2q6nD1 ALA 102 HA 0.02 0.06 0.27 -0.75 4.34 3.93 2q6nD1 ALA 102 HB3 -0.03 0.05 0.00 -0.04 1.41 1.39 2q6nD1 VAL 103 H 0.18 0.10 -0.19 -0.55 8.24 7.78 2q6nD1 VAL 103 HA 0.11 0.12 0.48 -0.75 4.13 4.08 2q6nD1 VAL 103 HB -0.01 -0.01 0.02 -0.04 2.12 2.09 2q6nD1 VAL 103 HG13 -0.01 0.01 0.05 -0.04 0.97 0.98 2q6nD1 VAL 103 HG23 0.08 0.00 -0.00 -0.04 0.95 0.99 2q6nD1 VAL 104 H 0.06 0.23 -0.16 -0.55 8.24 7.82 2q6nD1 VAL 104 HA 0.11 0.27 1.04 -0.75 4.13 4.80 2q6nD1 VAL 104 HB 0.32 -0.03 0.15 -0.04 2.12 2.52 2q6nD1 VAL 104 HG13 0.12 -0.00 -0.16 -0.04 0.97 0.89 2q6nD1 VAL 104 HG23 0.08 -0.00 -0.06 -0.04 0.95 0.93 2q6nD1 ASP 105 H 0.06 0.37 -0.24 -0.55 8.40 8.03 2q6nD1 ASP 105 HA -0.05 0.05 0.56 -0.75 4.63 4.44 2q6nD1 ASP 105 HB2 -0.06 -0.00 -0.12 -0.04 2.71 2.48 2q6nD1 ASP 105 HB3 0.03 0.12 0.02 -0.04 2.70 2.82 2q6nD1 PRO 106 HA 0.07 0.09 0.32 -0.51 4.44 4.42 2q6nD1 PRO 106 HB2 0.17 0.03 -0.05 -0.04 2.28 2.39 2q6nD1 PRO 106 HB3 -0.02 0.03 0.08 -0.04 2.02 2.07 2q6nD1 PRO 106 HG2 0.09 0.08 0.03 -0.04 2.03 2.20 2q6nD1 PRO 106 HG3 0.04 0.03 0.02 -0.04 2.03 2.08 2q6nD1 PRO 106 HD2 0.12 0.16 -0.14 -0.04 3.68 3.78 2q6nD1 PRO 106 HD3 0.09 0.17 0.10 -0.04 3.65 3.97 2q6nD1 ILE 107 H 0.11 0.01 -1.21 -0.55 8.25 6.61 2q6nD1 ILE 107 HA -0.02 0.21 0.87 -0.75 4.18 4.49 2q6nD1 ILE 107 HB -0.12 0.06 0.00 -0.04 1.89 1.79 2q6nD1 ILE 107 HG12 0.12 -0.06 -0.27 -0.04 1.49 1.24 2q6nD1 ILE 107 HG13 -0.16 -0.01 -0.06 -0.04 1.21 0.94 2q6nD1 ILE 107 HG23 -0.49 -0.01 -0.18 -0.04 0.93 0.21 2q6nD1 ILE 107 HD13 -0.66 0.04 -0.06 -0.04 0.88 0.16 2q6nD1 PHE 108 H 0.21 0.27 0.09 -0.55 8.34 8.36 2q6nD1 PHE 108 HA 0.11 0.13 0.69 -0.75 4.62 4.79 2q6nD1 PHE 108 HB2 0.03 0.07 0.15 -0.04 3.15 3.36 2q6nD1 PHE 108 HB3 0.26 0.02 0.14 -0.04 3.06 3.44 2q6nD1 PHE 108 HD2 0.14 0.35 0.20 -0.04 7.28 7.93 2q6nD1 PHE 108 HE2 0.20 0.03 0.04 -0.04 7.38 7.61 2q6nD1 PHE 108 HZ 0.22 -0.01 -0.09 -0.04 7.32 7.40 2q6nD1 GLN 109 H 0.15 0.82 -0.02 -0.55 8.47 8.88 2q6nD1 GLN 109 HA 0.12 0.03 0.27 -0.75 4.36 4.03 2q6nD1 GLN 109 HB2 0.29 0.05 0.18 -0.04 2.15 2.63 2q6nD1 GLN 109 HB3 0.17 -0.03 -0.03 -0.04 2.02 2.09 2q6nD1 GLN 109 HG2 -0.01 0.08 -0.75 -0.04 2.40 1.68 2q6nD1 GLN 109 HG3 -0.14 -0.05 -0.17 -0.04 2.39 1.99 2q6nD1 GLN 109 HE21 0.03 -0.01 -0.05 -0.04 6.97 6.90 2q6nD1 GLN 109 HE22 -0.03 -0.05 -0.07 -0.04 7.69 7.50 2q6nD1 GLY 110 H 0.47 0.80 -0.06 -0.55 8.43 9.09 2q6nD1 GLY 110 HA2 0.18 0.08 0.08 -0.51 4.01 3.84 2q6nD1 GLY 110 HA3 0.12 0.07 0.47 -0.51 4.01 4.17 2q6nD1 TYR 111 H 0.54 0.63 0.32 -0.55 8.29 9.23 2q6nD1 TYR 111 HA 0.13 0.10 0.89 -0.75 4.56 4.93 2q6nD1 TYR 111 HB2 0.13 0.12 0.09 -0.04 3.06 3.36 2q6nD1 TYR 111 HB3 0.09 -0.13 -0.02 -0.04 2.98 2.89 2q6nD1 TYR 111 HD2 0.08 -0.09 -0.06 -0.04 7.15 7.04 2q6nD1 TYR 111 HE2 0.06 0.01 -0.09 -0.04 6.85 6.79 2q6nD1 GLY 112 H 0.19 0.09 0.00 -0.55 8.43 8.17 2q6nD1 GLY 112 HA2 0.19 -0.05 0.26 -0.51 4.01 3.90 2q6nD1 GLY 112 HA3 0.34 0.29 0.78 -0.51 4.01 4.92 2q6nD1 VAL 113 H 0.08 0.11 0.10 -0.55 8.24 7.98 2q6nD1 VAL 113 HA -0.01 0.06 0.26 -0.75 4.13 3.68 2q6nD1 VAL 113 HB -0.00 -0.04 0.05 -0.04 2.12 2.09 2q6nD1 VAL 113 HG13 -0.01 0.01 0.01 -0.04 0.97 0.93 2q6nD1 VAL 113 HG23 -0.12 0.03 -0.04 -0.04 0.95 0.78 2q6nD1 ILE 114 H -0.08 -0.07 -0.41 -0.55 8.25 7.15 2q6nD1 ILE 114 HA -0.14 0.15 0.50 -0.75 4.18 3.94 2q6nD1 ILE 114 HB -0.59 -0.10 0.07 -0.04 1.89 1.22 2q6nD1 ILE 114 HG12 -0.31 0.02 -0.02 -0.04 1.49 1.13 2q6nD1 ILE 114 HG13 -0.23 0.08 -0.01 -0.04 1.21 1.02 2q6nD1 ILE 114 HG23 -1.64 0.03 -0.24 -0.04 0.93 -0.96 2q6nD1 ILE 114 HD13 -0.09 -0.05 -0.08 -0.04 0.88 0.62 2q6nD1 PHE 115 H -0.18 -0.03 -0.12 -0.55 8.34 7.46 2q6nD1 PHE 115 HA -0.07 0.31 0.75 -0.75 4.62 4.86 2q6nD1 PHE 115 HB2 -0.09 -0.03 -0.11 -0.04 3.15 2.87 2q6nD1 PHE 115 HB3 -0.03 0.04 -0.02 -0.04 3.06 3.01 2q6nD1 PHE 115 HD2 -0.84 0.14 -0.05 -0.04 7.28 6.48 2q6nD1 PHE 115 HE2 -0.37 0.01 -0.09 -0.04 7.38 6.88 2q6nD1 PHE 115 HZ -0.03 -0.02 -0.07 -0.04 7.32 7.16 2q6nD1 ALA 116 H 0.15 0.65 -0.27 -0.55 8.40 8.38 2q6nD1 ALA 116 HA 0.08 0.39 0.33 -0.75 4.34 4.40 2q6nD1 ALA 116 HB3 0.11 -0.15 -0.15 -0.04 1.41 1.19 2q6nD1 ASN 117 H 0.02 0.20 0.22 -0.55 8.53 8.43 2q6nD1 ASN 117 HA 0.04 0.24 0.91 -0.75 4.76 5.20 2q6nD1 ASN 117 HB2 -0.02 0.18 -0.09 -0.04 2.88 2.91 2q6nD1 ASN 117 HB3 -0.03 -0.05 -0.01 -0.04 2.79 2.66 2q6nD1 ASN 117 HD21 -0.14 -0.07 0.09 -0.04 7.03 6.87 2q6nD1 ASN 117 HD22 -0.07 0.24 0.01 -0.04 7.74 7.88 2q6nD1 GLY 118 H 0.01 0.24 0.16 -0.55 8.43 8.28 2q6nD1 GLY 118 HA2 0.04 0.13 0.35 -0.51 4.01 4.03 2q6nD1 GLY 118 HA3 0.03 0.12 0.58 -0.51 4.01 4.22 2q6nD1 GLU 119 H 0.04 0.23 0.20 -0.55 8.60 8.53 2q6nD1 GLU 119 HA 0.08 0.08 0.39 -0.75 4.29 4.09 2q6nD1 GLU 119 HB2 0.03 0.05 0.15 -0.04 2.09 2.28 2q6nD1 GLU 119 HB3 0.02 0.03 0.09 -0.04 1.99 2.09 2q6nD1 GLU 119 HG2 0.02 0.07 0.02 -0.04 2.34 2.41 2q6nD1 GLU 119 HG3 0.02 -0.05 -0.06 -0.04 2.34 2.21 2q6nD1 ARG 120 H 0.03 0.21 -0.28 -0.55 8.46 7.87 2q6nD1 ARG 120 HA -0.05 0.00 0.37 -0.75 4.34 3.91 2q6nD1 ARG 120 HB2 -0.05 0.04 0.11 -0.04 1.90 1.96 2q6nD1 ARG 120 HB3 0.01 0.16 0.06 -0.04 1.80 1.98 2q6nD1 ARG 120 HG2 -0.00 -0.05 -0.21 -0.04 1.67 1.36 2q6nD1 ARG 120 HG3 -0.07 -0.07 0.01 -0.04 1.67 1.50 2q6nD1 ARG 120 HD2 -0.17 0.16 0.14 -0.04 3.22 3.30 2q6nD1 ARG 120 HD3 -0.17 -0.12 0.08 -0.04 3.22 2.97 2q6nD1 TRP 121 H 0.21 0.15 -0.69 -0.55 7.97 7.10 2q6nD1 TRP 121 HA -0.03 -0.02 0.15 -0.75 4.62 3.96 2q6nD1 TRP 121 HB2 -0.05 0.15 -0.39 -0.04 3.23 2.90 2q6nD1 TRP 121 HB3 -0.04 0.04 -0.02 -0.04 3.23 3.17 2q6nD1 TRP 121 HD1 -0.07 0.22 -0.00 -0.04 7.22 7.32 2q6nD1 TRP 121 HE1 -0.08 0.03 0.06 -0.04 10.20 10.18 2q6nD1 TRP 121 HE3 -0.02 -0.08 -0.13 -0.04 7.59 7.32 2q6nD1 TRP 121 HZ2 -0.04 0.14 0.09 -0.04 7.44 7.59 2q6nD1 TRP 121 HZ3 -0.01 -0.07 -0.04 -0.04 7.13 6.97 2q6nD1 TRP 121 HH2 -0.02 0.05 0.05 -0.04 7.19 7.23 2q6nD1 ARG 122 H 0.35 0.77 -0.10 -0.55 8.46 8.92 2q6nD1 ARG 122 HA -0.09 0.03 0.26 -0.75 4.34 3.78 2q6nD1 ARG 122 HB2 0.20 0.02 0.01 -0.04 1.90 2.09 2q6nD1 ARG 122 HB3 0.06 0.03 0.12 -0.04 1.80 1.97 2q6nD1 ARG 122 HG2 0.08 -0.03 -0.03 -0.04 1.67 1.64 2q6nD1 ARG 122 HG3 0.06 0.02 -0.02 -0.04 1.67 1.69 2q6nD1 ARG 122 HD2 0.14 -0.01 -0.02 -0.04 3.22 3.29 2q6nD1 ARG 122 HD3 0.34 0.04 -0.01 -0.04 3.22 3.55 2q6nD1 ALA 123 H -0.03 0.85 -0.15 -0.55 8.40 8.52 2q6nD1 ALA 123 HA 0.02 0.02 0.46 -0.75 4.34 4.08 2q6nD1 ALA 123 HB3 0.00 -0.03 0.16 -0.04 1.41 1.50 2q6nD1 LEU 124 H -0.20 0.49 0.11 -0.55 8.37 8.23 2q6nD1 LEU 124 HA -0.14 -0.07 0.37 -0.75 4.35 3.76 2q6nD1 LEU 124 HB2 -0.17 0.15 0.13 -0.04 1.64 1.71 2q6nD1 LEU 124 HB3 -0.06 -0.14 -0.00 -0.04 1.64 1.40 2q6nD1 LEU 124 HG -0.21 0.17 0.07 -0.04 1.64 1.63 2q6nD1 LEU 124 HD13 0.01 -0.04 -0.19 -0.04 0.93 0.67 2q6nD1 LEU 124 HD23 -0.23 -0.03 -0.04 -0.04 0.89 0.54 2q6nD1 ARG 125 H -0.50 0.66 -0.03 -0.55 8.46 8.04 2q6nD1 ARG 125 HA -0.25 -0.13 0.41 -0.75 4.34 3.61 2q6nD1 ARG 125 HB2 -1.34 0.03 0.10 -0.04 1.90 0.65 2q6nD1 ARG 125 HB3 -1.28 0.12 -0.03 -0.04 1.80 0.57 2q6nD1 ARG 125 HG2 -0.27 -0.16 0.10 -0.04 1.67 1.30 2q6nD1 ARG 125 HG3 -0.38 0.10 0.02 -0.04 1.67 1.37 2q6nD1 ARG 125 HD2 -0.54 0.06 -0.07 -0.04 3.22 2.63 2q6nD1 ARG 125 HD3 -0.30 -0.03 -0.23 -0.04 3.22 2.61 2q6nD1 ARG 126 H -0.23 0.45 -0.40 -0.55 8.46 7.73 2q6nD1 ARG 126 HA -0.11 -0.01 0.49 -0.75 4.34 3.95 2q6nD1 ARG 126 HB2 -0.10 0.07 0.20 -0.04 1.90 2.04 2q6nD1 ARG 126 HB3 -0.00 0.18 0.36 -0.04 1.80 2.29 2q6nD1 ARG 126 HG2 0.04 -0.04 -0.17 -0.04 1.67 1.46 2q6nD1 ARG 126 HG3 -0.02 -0.05 0.03 -0.04 1.67 1.59 2q6nD1 ARG 126 HD2 -0.01 -0.01 0.01 -0.04 3.22 3.17 2q6nD1 ARG 126 HD3 0.02 -0.03 0.00 -0.04 3.22 3.17 2q6nD1 PHE 127 H 0.21 0.57 0.08 -0.55 8.34 8.64 2q6nD1 PHE 127 HA 0.02 0.04 0.44 -0.75 4.62 4.36 2q6nD1 PHE 127 HB2 0.29 -0.02 0.06 -0.04 3.15 3.44 2q6nD1 PHE 127 HB3 0.20 0.03 0.16 -0.04 3.06 3.40 2q6nD1 PHE 127 HD2 0.06 0.00 -0.06 -0.04 7.28 7.23 2q6nD1 PHE 127 HE2 -0.49 -0.01 -0.09 -0.04 7.38 6.75 2q6nD1 PHE 127 HZ -0.26 -0.06 -0.18 -0.04 7.32 6.77 2q6nD1 SER 128 H 0.25 0.79 0.06 -0.55 8.46 9.01 2q6nD1 SER 128 HA 0.32 -0.06 0.34 -0.75 4.49 4.34 2q6nD1 SER 128 HB2 -0.00 0.04 0.19 -0.04 3.95 4.13 2q6nD1 SER 128 HB3 0.04 -0.07 0.03 -0.04 3.93 3.89 2q6nD1 LEU 129 H -0.07 0.34 0.02 -0.55 8.37 8.12 2q6nD1 LEU 129 HA -0.09 -0.07 0.33 -0.75 4.35 3.77 2q6nD1 LEU 129 HB2 -0.09 -0.02 0.18 -0.04 1.64 1.68 2q6nD1 LEU 129 HB3 -0.08 0.11 0.13 -0.04 1.64 1.75 2q6nD1 LEU 129 HG -0.07 -0.06 0.06 -0.04 1.64 1.53 2q6nD1 LEU 129 HD13 -0.05 -0.01 0.02 -0.04 0.93 0.85 2q6nD1 LEU 129 HD23 -0.06 0.01 -0.27 -0.04 0.89 0.53 2q6nD1 ALA 130 H -0.10 0.33 -0.37 -0.55 8.40 7.72 2q6nD1 ALA 130 HA -0.09 -0.05 0.43 -0.75 4.34 3.88 2q6nD1 ALA 130 HB3 -0.10 -0.01 0.15 -0.04 1.41 1.41 2q6nD1 THR 131 H -0.33 0.64 0.04 -0.55 8.28 8.09 2q6nD1 THR 131 HA -0.28 0.03 0.56 -0.75 4.39 3.93 2q6nD1 THR 131 HB -0.43 -0.03 0.21 -0.04 4.32 4.03 2q6nD1 THR 131 HG23 -0.43 -0.05 -0.13 -0.04 1.22 0.57 2q6nD1 MET 132 H -0.18 0.39 0.09 -0.55 8.47 8.23 2q6nD1 MET 132 HA -0.41 0.05 0.35 -0.75 4.52 3.75 2q6nD1 MET 132 HB2 -0.14 -0.13 0.07 -0.04 2.15 1.91 2q6nD1 MET 132 HB3 -0.15 -0.04 0.06 -0.04 2.03 1.87 2q6nD1 MET 132 HG2 -0.10 0.34 -0.19 -0.04 2.63 2.63 2q6nD1 MET 132 HG3 -0.11 0.06 -0.13 -0.04 2.56 2.33 2q6nD1 MET 132 HE3 -0.10 -0.01 -0.05 -0.04 2.10 1.90 2q6nD1 ARG 133 H -0.11 0.09 0.10 -0.55 8.46 7.99 2q6nD1 ARG 133 HA -0.01 -0.09 0.44 -0.75 4.34 3.92 2q6nD1 ARG 133 HB2 -0.05 -0.12 0.02 -0.04 1.90 1.71 2q6nD1 ARG 133 HB3 -0.07 0.41 0.06 -0.04 1.80 2.16 2q6nD1 ARG 133 HG2 -0.04 -0.02 0.00 -0.04 1.67 1.58 2q6nD1 ARG 133 HG3 -0.02 0.09 -0.20 -0.04 1.67 1.50 2q6nD1 ARG 133 HD2 -0.00 -0.02 0.20 -0.04 3.22 3.35 2q6nD1 ARG 133 HD3 -0.02 -0.04 0.04 -0.04 3.22 3.17 2q6nD1 ASP 134 H -0.11 1.17 -1.13 -0.55 8.40 7.79 2q6nD1 ASP 134 HA 0.03 -0.08 0.47 -0.75 4.63 4.30 2q6nD1 ASP 134 HB2 -0.04 -0.07 0.16 -0.04 2.71 2.71 2q6nD1 ASP 134 HB3 -0.10 0.40 0.16 -0.04 2.70 3.12 2q6nD1 PHE 135 H 0.15 0.62 -0.32 -0.55 8.34 8.23 2q6nD1 PHE 135 HA -0.00 0.16 0.74 -0.75 4.62 4.76 2q6nD1 PHE 135 HB2 0.01 -0.15 -0.18 -0.04 3.15 2.79 2q6nD1 PHE 135 HB3 0.02 -0.01 -0.11 -0.04 3.06 2.91 2q6nD1 PHE 135 HD2 0.02 0.19 0.19 -0.04 7.28 7.63 2q6nD1 PHE 135 HE2 0.03 -0.12 -0.04 -0.04 7.38 7.21 2q6nD1 PHE 135 HZ 0.03 -0.09 -0.30 -0.04 7.32 6.92 2q6nD1 GLY 136 H -0.05 0.19 0.05 -0.55 8.43 8.07 2q6nD1 GLY 136 HA2 -0.02 0.02 0.31 -0.51 4.01 3.81 2q6nD1 GLY 136 HA3 0.03 0.10 0.73 -0.51 4.01 4.37 2q6nD1 MET 137 H -0.02 0.18 0.05 -0.55 8.47 8.14 2q6nD1 MET 137 HA -0.01 0.22 0.91 -0.75 4.52 4.88 2q6nD1 MET 137 HB2 -0.04 0.08 0.02 -0.04 2.15 2.17 2q6nD1 MET 137 HB3 -0.03 -0.01 0.18 -0.04 2.03 2.13 2q6nD1 MET 137 HG2 -0.02 0.03 0.01 -0.04 2.63 2.61 2q6nD1 MET 137 HG3 -0.01 -0.04 -0.06 -0.04 2.56 2.40 2q6nD1 MET 137 HE3 -0.01 -0.02 -0.20 -0.04 2.10 1.83 2q6nD1 GLY 138 H -0.00 0.28 -0.01 -0.55 8.43 8.15 2q6nD1 GLY 138 HA2 0.00 0.06 0.38 -0.51 4.01 3.94 2q6nD1 GLY 138 HA3 -0.00 0.15 0.68 -0.51 4.01 4.33 2q6nD1 LYS 139 H 0.00 0.37 0.00 -0.55 8.42 8.24 2q6nD1 LYS 139 HA 0.01 0.16 0.93 -0.75 4.32 4.66 2q6nD1 LYS 139 HB2 0.01 -0.02 0.18 -0.04 1.87 2.00 2q6nD1 LYS 139 HB3 0.01 0.04 -0.05 -0.04 1.79 1.75 2q6nD1 LYS 139 HG2 0.00 0.02 0.08 -0.04 1.46 1.52 2q6nD1 LYS 139 HG3 0.01 0.03 0.14 -0.04 1.46 1.59 2q6nD1 LYS 139 HD2 0.01 -0.02 0.09 -0.04 1.69 1.72 2q6nD1 LYS 139 HD3 0.01 0.02 0.04 -0.04 1.68 1.70 2q6nD1 LYS 139 HE2 0.00 0.01 0.04 -0.04 2.99 3.00 2q6nD1 LYS 139 HE3 0.01 -0.00 0.06 -0.04 2.99 3.01 2q6nD1 ARG 140 H 0.01 0.19 -0.28 -0.55 8.46 7.83 2q6nD1 ARG 140 HA 0.02 0.23 0.80 -0.75 4.34 4.63 2q6nD1 ARG 140 HB2 0.00 -0.02 0.03 -0.04 1.90 1.88 2q6nD1 ARG 140 HB3 0.02 -0.08 0.13 -0.04 1.80 1.82 2q6nD1 ARG 140 HG2 0.00 0.01 0.04 -0.04 1.67 1.68 2q6nD1 ARG 140 HG3 0.04 0.06 0.09 -0.04 1.67 1.81 2q6nD1 ARG 140 HD2 0.02 0.04 0.02 -0.04 3.22 3.25 2q6nD1 ARG 140 HD3 0.02 0.00 0.05 -0.04 3.22 3.26 2q6nD1 SER 141 H 0.02 0.02 -0.24 -0.55 8.46 7.71 2q6nD1 SER 141 HA 0.03 0.27 0.43 -0.75 4.49 4.47 2q6nD1 SER 141 HB2 0.01 -0.18 0.10 -0.04 3.95 3.84 2q6nD1 SER 141 HB3 0.01 -0.00 0.16 -0.04 3.93 4.06 2q6nD1 VAL 142 H 0.02 0.30 0.27 -0.55 8.24 8.28 2q6nD1 VAL 142 HA 0.04 0.17 0.49 -0.75 4.13 4.07 2q6nD1 VAL 142 HB 0.01 -0.01 0.10 -0.04 2.12 2.17 2q6nD1 VAL 142 HG13 0.02 0.01 0.08 -0.04 0.97 1.04 2q6nD1 VAL 142 HG23 0.03 0.05 0.18 -0.04 0.95 1.17 2q6nD1 GLU 143 H 0.01 -0.06 -0.58 -0.55 8.60 7.42 2q6nD1 GLU 143 HA -0.01 0.17 0.56 -0.75 4.29 4.25 2q6nD1 GLU 143 HB2 0.00 0.04 0.04 -0.04 2.09 2.12 2q6nD1 GLU 143 HB3 0.01 -0.01 0.02 -0.04 1.99 1.97 2q6nD1 GLU 143 HG2 0.01 0.05 -0.07 -0.04 2.34 2.29 2q6nD1 GLU 143 HG3 0.01 0.04 0.05 -0.04 2.34 2.40 2q6nD1 GLU 144 H 0.01 0.01 -0.22 -0.55 8.60 7.85 2q6nD1 GLU 144 HA 0.01 0.09 0.46 -0.75 4.29 4.10 2q6nD1 GLU 144 HB2 0.02 0.10 -0.18 -0.04 2.09 1.98 2q6nD1 GLU 144 HB3 0.01 0.12 0.04 -0.04 1.99 2.13 2q6nD1 GLU 144 HG2 0.01 -0.18 -0.00 -0.04 2.34 2.13 2q6nD1 GLU 144 HG3 0.01 -0.20 -0.28 -0.04 2.34 1.84 2q6nD1 ARG 145 H 0.02 0.58 -0.21 -0.55 8.46 8.30 2q6nD1 ARG 145 HA 0.03 0.12 0.57 -0.75 4.34 4.31 2q6nD1 ARG 145 HB2 0.04 0.14 0.01 -0.04 1.90 2.05 2q6nD1 ARG 145 HB3 0.05 0.01 -0.01 -0.04 1.80 1.80 2q6nD1 ARG 145 HG2 0.07 -0.06 0.03 -0.04 1.67 1.67 2q6nD1 ARG 145 HG3 0.05 -0.03 0.06 -0.04 1.67 1.71 2q6nD1 ARG 145 HD2 0.06 0.05 -0.02 -0.04 3.22 3.27 2q6nD1 ARG 145 HD3 0.08 0.01 -0.05 -0.04 3.22 3.22 2q6nD1 ILE 146 H -0.01 0.17 -0.60 -0.55 8.25 7.26 2q6nD1 ILE 146 HA -0.04 0.09 0.63 -0.75 4.18 4.11 2q6nD1 ILE 146 HB -0.09 0.02 0.20 -0.04 1.89 1.97 2q6nD1 ILE 146 HG12 -0.09 -0.06 0.04 -0.04 1.49 1.35 2q6nD1 ILE 146 HG13 -0.02 0.17 0.11 -0.04 1.21 1.43 2q6nD1 ILE 146 HG23 -0.52 0.00 -0.21 -0.04 0.93 0.16 2q6nD1 ILE 146 HD13 -0.06 -0.03 -0.09 -0.04 0.88 0.66 2q6nD1 GLN 147 H -0.03 0.48 -0.14 -0.55 8.47 8.23 2q6nD1 GLN 147 HA -0.03 0.07 0.36 -0.75 4.36 4.01 2q6nD1 GLN 147 HB2 0.01 0.11 0.11 -0.04 2.15 2.34 2q6nD1 GLN 147 HB3 0.01 -0.01 0.03 -0.04 2.02 2.01 2q6nD1 GLN 147 HG2 0.00 0.12 0.07 -0.04 2.40 2.55 2q6nD1 GLN 147 HG3 -0.01 0.22 0.16 -0.04 2.39 2.72 2q6nD1 GLN 147 HE21 0.03 -0.06 -0.08 -0.04 6.97 6.82 2q6nD1 GLN 147 HE22 0.04 0.37 -0.18 -0.04 7.69 7.87 2q6nD1 GLU 148 H 0.02 0.16 -0.66 -0.55 8.60 7.57 2q6nD1 GLU 148 HA 0.04 0.08 0.46 -0.75 4.29 4.12 2q6nD1 GLU 148 HB2 0.03 0.17 0.12 -0.04 2.09 2.36 2q6nD1 GLU 148 HB3 0.05 0.12 0.05 -0.04 1.99 2.17 2q6nD1 GLU 148 HG2 0.03 0.01 -0.01 -0.04 2.34 2.33 2q6nD1 GLU 148 HG3 0.04 -0.06 -0.10 -0.04 2.34 2.18 2q6nD1 GLU 149 H 0.09 0.38 -0.20 -0.55 8.60 8.33 2q6nD1 GLU 149 HA 0.20 -0.01 0.40 -0.75 4.29 4.12 2q6nD1 GLU 149 HB2 0.21 0.13 0.18 -0.04 2.09 2.57 2q6nD1 GLU 149 HB3 0.35 0.09 0.12 -0.04 1.99 2.50 2q6nD1 GLU 149 HG2 0.45 0.16 0.06 -0.04 2.34 2.97 2q6nD1 GLU 149 HG3 0.45 -0.09 -0.01 -0.04 2.34 2.66 2q6nD1 ALA 150 H 0.13 0.58 -0.38 -0.55 8.40 8.18 2q6nD1 ALA 150 HA 0.48 -0.00 0.43 -0.75 4.34 4.49 2q6nD1 ALA 150 HB3 0.06 0.04 0.02 -0.04 1.41 1.49 2q6nD1 ARG 151 H 0.10 0.54 -0.14 -0.55 8.46 8.41 2q6nD1 ARG 151 HA 0.09 0.04 0.40 -0.75 4.34 4.11 2q6nD1 ARG 151 HB2 0.05 0.12 0.21 -0.04 1.90 2.24 2q6nD1 ARG 151 HB3 0.06 0.11 0.21 -0.04 1.80 2.14 2q6nD1 ARG 151 HG2 0.05 -0.06 -0.12 -0.04 1.67 1.50 2q6nD1 ARG 151 HG3 0.04 0.01 0.06 -0.04 1.67 1.74 2q6nD1 ARG 151 HD2 0.02 -0.02 -0.00 -0.04 3.22 3.18 2q6nD1 ARG 151 HD3 0.03 0.02 0.02 -0.04 3.22 3.25 2q6nD1 CYS 152 H 0.12 0.55 -0.24 -0.55 8.50 8.38 2q6nD1 CYS 152 HA 0.06 -0.02 0.40 -0.75 4.58 4.27 2q6nD1 CYS 152 HB2 0.14 0.16 0.16 -0.04 2.97 3.39 2q6nD1 CYS 152 HB3 -0.06 -0.10 0.00 -0.04 2.97 2.77 2q6nD1 LEU 153 H 0.27 0.62 -0.08 -0.55 8.37 8.63 2q6nD1 LEU 153 HA 0.30 -0.09 0.39 -0.75 4.35 4.19 2q6nD1 LEU 153 HB2 0.13 -0.05 0.13 -0.04 1.64 1.81 2q6nD1 LEU 153 HB3 0.21 0.14 0.17 -0.04 1.64 2.12 2q6nD1 LEU 153 HG -0.05 0.07 -0.28 -0.04 1.64 1.34 2q6nD1 LEU 153 HD13 -0.16 -0.04 0.03 -0.04 0.93 0.72 2q6nD1 LEU 153 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.77 2q6nD1 VAL 154 H 0.18 0.64 -0.35 -0.55 8.24 8.16 2q6nD1 VAL 154 HA 0.44 0.02 0.41 -0.75 4.13 4.24 2q6nD1 VAL 154 HB 0.15 0.27 0.27 -0.04 2.12 2.77 2q6nD1 VAL 154 HG13 0.10 -0.02 -0.13 -0.04 0.97 0.88 2q6nD1 VAL 154 HG23 0.17 0.03 -0.02 -0.04 0.95 1.09 2q6nD1 GLU 155 H 0.14 0.59 0.06 -0.55 8.60 8.85 2q6nD1 GLU 155 HA 0.13 0.00 0.37 -0.75 4.29 4.04 2q6nD1 GLU 155 HB2 0.07 0.06 0.15 -0.04 2.09 2.34 2q6nD1 GLU 155 HB3 0.07 0.08 0.21 -0.04 1.99 2.31 2q6nD1 GLU 155 HG2 0.05 -0.06 -0.13 -0.04 2.34 2.17 2q6nD1 GLU 155 HG3 0.05 -0.01 0.05 -0.04 2.34 2.39 2q6nD1 GLU 156 H 0.14 0.72 -0.07 -0.55 8.60 8.85 2q6nD1 GLU 156 HA 0.09 -0.04 0.44 -0.75 4.29 4.02 2q6nD1 GLU 156 HB2 0.34 -0.05 0.09 -0.04 2.09 2.42 2q6nD1 GLU 156 HB3 0.22 0.13 0.12 -0.04 1.99 2.42 2q6nD1 GLU 156 HG2 0.32 -0.06 -0.03 -0.04 2.34 2.53 2q6nD1 GLU 156 HG3 0.02 0.04 -0.25 -0.04 2.34 2.12 2q6nD1 LEU 157 H -0.07 0.61 -0.17 -0.55 8.37 8.20 2q6nD1 LEU 157 HA -0.22 -0.05 0.39 -0.75 4.35 3.71 2q6nD1 LEU 157 HB2 -0.95 0.24 0.17 -0.04 1.64 1.06 2q6nD1 LEU 157 HB3 -1.34 -0.03 0.08 -0.04 1.64 0.31 2q6nD1 LEU 157 HG -0.47 0.15 0.08 -0.04 1.64 1.36 2q6nD1 LEU 157 HD13 -1.40 -0.01 -0.03 -0.04 0.93 -0.55 2q6nD1 LEU 157 HD23 -0.33 -0.05 -0.00 -0.04 0.89 0.47 2q6nD1 ARG 158 H 0.12 0.36 -0.76 -0.55 8.46 7.63 2q6nD1 ARG 158 HA 0.26 0.06 0.64 -0.75 4.34 4.55 2q6nD1 ARG 158 HB2 0.12 0.05 0.18 -0.04 1.90 2.21 2q6nD1 ARG 158 HB3 0.15 -0.09 0.06 -0.04 1.80 1.88 2q6nD1 ARG 158 HG2 0.71 0.00 -0.10 -0.04 1.67 2.24 2q6nD1 ARG 158 HG3 0.26 0.02 0.16 -0.04 1.67 2.07 2q6nD1 ARG 158 HD2 0.10 -0.06 -0.17 -0.04 3.22 3.04 2q6nD1 ARG 158 HD3 0.08 -0.06 -0.01 -0.04 3.22 3.19 2q6nD1 LYS 159 H 0.07 0.44 0.17 -0.55 8.42 8.55 2q6nD1 LYS 159 HA 0.04 -0.00 0.38 -0.75 4.32 3.98 2q6nD1 LYS 159 HB2 0.04 0.10 0.10 -0.04 1.87 2.07 2q6nD1 LYS 159 HB3 0.03 -0.06 0.11 -0.04 1.79 1.83 2q6nD1 LYS 159 HG2 0.04 -0.03 0.07 -0.04 1.46 1.49 2q6nD1 LYS 159 HG3 0.05 0.17 0.08 -0.04 1.46 1.71 2q6nD1 LYS 159 HD2 0.04 -0.03 0.01 -0.04 1.69 1.67 2q6nD1 LYS 159 HD3 0.03 -0.02 0.01 -0.04 1.68 1.66 2q6nD1 LYS 159 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 2q6nD1 LYS 159 HE3 0.02 -0.00 -0.07 -0.04 2.99 2.90 2q6nD1 SER 160 H 0.02 0.22 -0.98 -0.55 8.46 7.17 2q6nD1 SER 160 HA 0.00 0.10 0.62 -0.75 4.49 4.45 2q6nD1 SER 160 HB2 -0.03 -0.10 0.14 -0.04 3.95 3.91 2q6nD1 SER 160 HB3 -0.03 -0.05 -0.00 -0.04 3.93 3.81 2q6nD1 LYS 161 H 0.04 0.46 -0.41 -0.55 8.42 7.97 2q6nD1 LYS 161 HA 0.07 0.04 0.40 -0.75 4.32 4.08 2q6nD1 LYS 161 HB2 0.02 -0.03 -0.05 -0.04 1.87 1.78 2q6nD1 LYS 161 HB3 0.04 -0.03 0.10 -0.04 1.79 1.85 2q6nD1 LYS 161 HG2 0.04 -0.04 0.05 -0.04 1.46 1.47 2q6nD1 LYS 161 HG3 0.04 0.15 0.04 -0.04 1.46 1.65 2q6nD1 LYS 161 HD2 0.03 -0.03 0.02 -0.04 1.69 1.66 2q6nD1 LYS 161 HD3 0.02 0.03 -0.01 -0.04 1.68 1.68 2q6nD1 LYS 161 HE2 0.02 0.00 0.00 -0.04 2.99 2.98 2q6nD1 LYS 161 HE3 0.02 -0.02 0.01 -0.04 2.99 2.96 2q6nD1 GLY 162 H 0.08 0.22 0.03 -0.55 8.43 8.21 2q6nD1 GLY 162 HA2 0.05 0.26 0.29 -0.51 4.01 4.10 2q6nD1 GLY 162 HA3 0.05 -0.11 0.31 -0.51 4.01 3.75 2q6nD1 ALA 163 H -0.00 0.74 -0.20 -0.55 8.40 8.39 2q6nD1 ALA 163 HA -0.02 0.02 0.49 -0.75 4.34 4.07 2q6nD1 ALA 163 HB3 -0.03 -0.03 0.03 -0.04 1.41 1.34 2q6nD1 LEU 164 H -0.04 0.12 0.11 -0.55 8.37 8.01 2q6nD1 LEU 164 HA -0.09 0.14 0.45 -0.75 4.35 4.09 2q6nD1 LEU 164 HB2 -0.04 0.01 0.14 -0.04 1.64 1.71 2q6nD1 LEU 164 HB3 -0.05 -0.04 0.23 -0.04 1.64 1.74 2q6nD1 LEU 164 HG -0.06 0.02 -0.03 -0.04 1.64 1.53 2q6nD1 LEU 164 HD13 -0.03 -0.01 0.01 -0.04 0.93 0.86 2q6nD1 LEU 164 HD23 -0.09 0.02 -0.31 -0.04 0.89 0.48 2q6nD1 LEU 165 H -0.12 0.44 0.08 -0.55 8.37 8.23 2q6nD1 LEU 165 HA -0.10 0.20 0.77 -0.75 4.35 4.46 2q6nD1 LEU 165 HB2 -0.14 -0.23 0.08 -0.04 1.64 1.31 2q6nD1 LEU 165 HB3 -0.09 0.03 -0.03 -0.04 1.64 1.50 2q6nD1 LEU 165 HG -0.08 0.20 0.02 -0.04 1.64 1.74 2q6nD1 LEU 165 HD13 -0.12 0.01 0.01 -0.04 0.93 0.80 2q6nD1 LEU 165 HD23 -0.12 -0.02 -0.05 -0.04 0.89 0.66 2q6nD1 ASP 166 H -0.16 0.17 0.07 -0.55 8.40 7.93 2q6nD1 ASP 166 HA -0.27 0.34 0.96 -0.75 4.63 4.91 2q6nD1 ASP 166 HB2 -0.13 0.07 -0.01 -0.04 2.71 2.59 2q6nD1 ASP 166 HB3 -0.16 -0.05 0.24 -0.04 2.70 2.69 2q6nD1 ASN 167 H -0.36 0.34 0.01 -0.55 8.53 7.97 2q6nD1 ASN 167 HA -0.51 -0.01 0.26 -0.75 4.76 3.74 2q6nD1 ASN 167 HB2 -1.40 -0.03 0.10 -0.04 2.88 1.51 2q6nD1 ASN 167 HB3 -0.35 0.09 0.07 -0.04 2.79 2.55 2q6nD1 ASN 167 HD21 0.13 0.10 -0.11 -0.04 7.03 7.11 2q6nD1 ASN 167 HD22 0.82 -0.05 -0.11 -0.04 7.74 8.35 2q6nD1 THR 168 H -0.28 0.24 -0.73 -0.55 8.28 6.96 2q6nD1 THR 168 HA -0.13 0.10 0.32 -0.75 4.39 3.92 2q6nD1 THR 168 HB -0.29 0.01 0.16 -0.04 4.32 4.16 2q6nD1 THR 168 HG23 -0.56 0.01 -0.19 -0.04 1.22 0.44 2q6nD1 LEU 169 H -0.22 0.23 0.07 -0.55 8.37 7.90 2q6nD1 LEU 169 HA -0.06 0.10 0.39 -0.75 4.35 4.03 2q6nD1 LEU 169 HB2 -0.17 0.04 0.10 -0.04 1.64 1.57 2q6nD1 LEU 169 HB3 -0.15 0.03 -0.03 -0.04 1.64 1.45 2q6nD1 LEU 169 HG -0.20 -0.01 -0.07 -0.04 1.64 1.32 2q6nD1 LEU 169 HD13 -0.26 -0.01 -0.03 -0.04 0.93 0.60 2q6nD1 LEU 169 HD23 -0.13 0.02 0.01 -0.04 0.89 0.74 2q6nD1 LEU 170 H -0.31 0.17 -0.42 -0.55 8.37 7.27 2q6nD1 LEU 170 HA -0.32 0.08 0.48 -0.75 4.35 3.84 2q6nD1 LEU 170 HB2 -0.46 0.00 0.04 -0.04 1.64 1.18 2q6nD1 LEU 170 HB3 -0.50 0.08 -0.03 -0.04 1.64 1.15 2q6nD1 LEU 170 HG -0.28 0.00 -0.02 -0.04 1.64 1.31 2q6nD1 LEU 170 HD13 -0.29 0.02 -0.06 -0.04 0.93 0.57 2q6nD1 LEU 170 HD23 -0.61 -0.01 0.03 -0.04 0.89 0.26 2q6nD1 PHE 171 H -0.40 0.50 -0.01 -0.55 8.34 7.87 2q6nD1 PHE 171 HA -0.25 0.00 0.42 -0.75 4.62 4.04 2q6nD1 PHE 171 HB2 -0.14 0.15 0.07 -0.04 3.15 3.19 2q6nD1 PHE 171 HB3 -0.13 -0.01 0.10 -0.04 3.06 2.98 2q6nD1 PHE 171 HD2 -0.09 -0.06 -0.07 -0.04 7.28 7.02 2q6nD1 PHE 171 HE2 -0.01 0.03 -0.09 -0.04 7.38 7.26 2q6nD1 PHE 171 HZ -0.10 0.04 -0.07 -0.04 7.32 7.15 2q6nD1 HIS 172 H 0.01 0.22 -0.61 -0.55 8.41 7.49 2q6nD1 HIS 172 HA -0.02 0.13 0.42 -0.75 4.63 4.40 2q6nD1 HIS 172 HB2 -0.12 -0.01 0.09 -0.04 3.26 3.18 2q6nD1 HIS 172 HB3 -0.10 -0.06 -0.11 -0.04 3.20 2.89 2q6nD1 HIS 172 HD2 -0.05 -0.06 -0.25 -0.04 6.97 6.57 2q6nD1 HIS 172 HE1 0.35 -0.00 -0.06 -0.04 7.75 7.99 2q6nD1 SER 173 H -0.05 0.29 -0.35 -0.55 8.46 7.80 2q6nD1 SER 173 HA 0.19 -0.02 0.46 -0.75 4.49 4.36 2q6nD1 SER 173 HB2 -0.31 0.17 0.35 -0.04 3.95 4.13 2q6nD1 SER 173 HB3 0.20 -0.10 0.02 -0.04 3.93 4.01 2q6nD1 ILE 174 H -0.13 0.64 0.11 -0.55 8.25 8.32 2q6nD1 ILE 174 HA 0.19 -0.00 0.38 -0.75 4.18 3.99 2q6nD1 ILE 174 HB -0.80 -0.00 -0.04 -0.04 1.89 1.01 2q6nD1 ILE 174 HG12 -0.17 0.11 0.20 -0.04 1.49 1.59 2q6nD1 ILE 174 HG13 -0.38 -0.16 0.15 -0.04 1.21 0.78 2q6nD1 ILE 174 HG23 -0.15 0.03 0.04 -0.04 0.93 0.81 2q6nD1 ILE 174 HD13 -0.79 0.00 0.01 -0.04 0.88 0.06 2q6nD1 THR 175 H -0.09 0.44 -0.14 -0.55 8.28 7.94 2q6nD1 THR 175 HA 0.22 -0.02 0.34 -0.75 4.39 4.17 2q6nD1 THR 175 HB 0.03 0.05 0.09 -0.04 4.32 4.45 2q6nD1 THR 175 HG23 -0.05 -0.02 -0.10 -0.04 1.22 1.00 2q6nD1 SER 176 H 0.17 0.28 -0.73 -0.55 8.46 7.64 2q6nD1 SER 176 HA 0.18 0.03 0.54 -0.75 4.49 4.49 2q6nD1 SER 176 HB2 0.16 0.09 0.13 -0.04 3.95 4.28 2q6nD1 SER 176 HB3 0.39 0.12 0.26 -0.04 3.93 4.66 2q6nD1 ASN 177 H 0.39 0.73 0.15 -0.55 8.53 9.25 2q6nD1 ASN 177 HA 0.32 -0.04 0.35 -0.75 4.76 4.64 2q6nD1 ASN 177 HB2 0.29 0.16 0.15 -0.04 2.88 3.44 2q6nD1 ASN 177 HB3 0.20 -0.05 0.08 -0.04 2.79 2.97 2q6nD1 ASN 177 HD21 0.42 0.02 -0.02 -0.04 7.03 7.41 2q6nD1 ASN 177 HD22 0.47 0.03 -0.11 -0.04 7.74 8.09 2q6nD1 ILE 178 H 0.23 0.31 -0.71 -0.55 8.25 7.53 2q6nD1 ILE 178 HA 0.15 0.06 0.40 -0.75 4.18 4.04 2q6nD1 ILE 178 HB 0.15 0.00 0.16 -0.04 1.89 2.16 2q6nD1 ILE 178 HG12 0.30 0.34 0.06 -0.04 1.49 2.15 2q6nD1 ILE 178 HG13 0.30 -0.02 0.02 -0.04 1.21 1.47 2q6nD1 ILE 178 HG23 0.08 -0.01 -0.05 -0.04 0.93 0.91 2q6nD1 ILE 178 HD13 0.21 -0.04 -0.04 -0.04 0.88 0.97 2q6nD1 ILE 179 H 0.12 0.37 0.08 -0.55 8.25 8.26 2q6nD1 ILE 179 HA 0.02 -0.02 0.40 -0.75 4.18 3.83 2q6nD1 ILE 179 HB 0.01 -0.02 0.14 -0.04 1.89 1.99 2q6nD1 ILE 179 HG12 -0.06 -0.10 0.04 -0.04 1.49 1.32 2q6nD1 ILE 179 HG13 -0.03 0.09 0.05 -0.04 1.21 1.28 2q6nD1 ILE 179 HG23 0.11 0.04 0.04 -0.04 0.93 1.07 2q6nD1 ILE 179 HD13 0.08 -0.04 -0.53 -0.04 0.88 0.35 2q6nD1 CYS 180 H 0.20 0.78 -0.48 -0.55 8.50 8.46 2q6nD1 CYS 180 HA 0.14 -0.03 0.42 -0.75 4.58 4.36 2q6nD1 CYS 180 HB2 0.41 0.07 -0.17 -0.04 2.97 3.23 2q6nD1 CYS 180 HB3 0.34 -0.00 -0.05 -0.04 2.97 3.22 2q6nD1 SER 181 H 0.17 0.65 -0.19 -0.55 8.46 8.53 2q6nD1 SER 181 HA 0.19 -0.00 0.65 -0.75 4.49 4.58 2q6nD1 SER 181 HB2 0.11 -0.07 -0.08 -0.04 3.95 3.87 2q6nD1 SER 181 HB3 0.13 0.03 -0.09 -0.04 3.93 3.96 2q6nD1 ILE 182 H 0.08 0.32 -0.34 -0.55 8.25 7.76 2q6nD1 ILE 182 HA 0.19 0.20 0.74 -0.75 4.18 4.55 2q6nD1 ILE 182 HB 0.01 0.09 0.12 -0.04 1.89 2.08 2q6nD1 ILE 182 HG12 0.03 -0.10 0.03 -0.04 1.49 1.41 2q6nD1 ILE 182 HG13 0.11 0.02 0.05 -0.04 1.21 1.35 2q6nD1 ILE 182 HG23 -0.11 -0.02 -0.03 -0.04 0.93 0.74 2q6nD1 ILE 182 HD13 0.10 0.07 -0.20 -0.04 0.88 0.81 2q6nD1 VAL 183 H 0.00 0.13 -0.22 -0.55 8.24 7.60 2q6nD1 VAL 183 HA -0.01 0.05 0.99 -0.75 4.13 4.40 2q6nD1 VAL 183 HB -0.50 0.11 0.14 -0.04 2.12 1.83 2q6nD1 VAL 183 HG13 -0.68 -0.01 -0.08 -0.04 0.97 0.15 2q6nD1 VAL 183 HG23 -0.37 0.03 -0.06 -0.04 0.95 0.50 2q6nD1 PHE 184 H 0.10 0.51 0.20 -0.55 8.34 8.59 2q6nD1 PHE 184 HA 0.03 0.13 0.85 -0.75 4.62 4.88 2q6nD1 PHE 184 HB2 0.15 0.30 0.22 -0.04 3.15 3.78 2q6nD1 PHE 184 HB3 0.20 -0.03 0.12 -0.04 3.06 3.32 2q6nD1 PHE 184 HD2 -0.12 0.08 0.06 -0.04 7.28 7.27 2q6nD1 PHE 184 HE2 -0.82 0.02 -0.04 -0.04 7.38 6.49 2q6nD1 PHE 184 HZ 0.04 -0.01 -0.07 -0.04 7.32 7.24 2q6nD1 GLY 185 H 0.22 0.01 -0.20 -0.55 8.43 7.91 2q6nD1 GLY 185 HA2 0.16 0.23 0.28 -0.51 4.01 4.17 2q6nD1 GLY 185 HA3 0.19 0.06 0.38 -0.51 4.01 4.13 2q6nD1 LYS 186 H 0.20 0.10 -0.37 -0.55 8.42 7.79 2q6nD1 LYS 186 HA -0.03 0.17 0.88 -0.75 4.32 4.59 2q6nD1 LYS 186 HB2 -0.23 0.00 0.08 -0.04 1.87 1.68 2q6nD1 LYS 186 HB3 -0.05 0.05 -0.13 -0.04 1.79 1.62 2q6nD1 LYS 186 HG2 0.10 -0.06 -0.09 -0.04 1.46 1.37 2q6nD1 LYS 186 HG3 -0.56 0.03 -0.30 -0.04 1.46 0.59 2q6nD1 LYS 186 HD2 -0.02 0.05 -0.05 -0.04 1.69 1.63 2q6nD1 LYS 186 HD3 0.00 -0.05 -0.05 -0.04 1.68 1.54 2q6nD1 LYS 186 HE2 -0.27 0.03 -0.01 -0.04 2.99 2.70 2q6nD1 LYS 186 HE3 -0.14 -0.03 -0.02 -0.04 2.99 2.76 2q6nD1 ARG 187 H -0.16 0.12 0.13 -0.55 8.46 8.00 2q6nD1 ARG 187 HA 0.08 0.21 0.82 -0.75 4.34 4.69 2q6nD1 ARG 187 HB2 0.03 -0.04 0.16 -0.04 1.90 2.01 2q6nD1 ARG 187 HB3 0.02 0.07 0.00 -0.04 1.80 1.85 2q6nD1 ARG 187 HG2 -0.10 -0.03 -0.02 -0.04 1.67 1.48 2q6nD1 ARG 187 HG3 -0.10 -0.02 -0.27 -0.04 1.67 1.23 2q6nD1 ARG 187 HD2 -0.00 0.04 -0.03 -0.04 3.22 3.18 2q6nD1 ARG 187 HD3 -0.04 -0.01 -0.06 -0.04 3.22 3.06 2q6nD1 PHE 188 H -0.08 0.23 0.16 -0.55 8.34 8.10 2q6nD1 PHE 188 HA -0.22 0.18 0.89 -0.75 4.62 4.72 2q6nD1 PHE 188 HB2 -2.34 0.02 -0.03 -0.04 3.15 0.76 2q6nD1 PHE 188 HB3 -0.66 -0.06 0.05 -0.04 3.06 2.35 2q6nD1 PHE 188 HD2 -0.14 -0.10 -0.14 -0.04 7.28 6.86 2q6nD1 PHE 188 HE2 0.11 0.04 -0.11 -0.04 7.38 7.38 2q6nD1 PHE 188 HZ 0.10 0.03 -0.09 -0.04 7.32 7.32 2q6nD1 ASP 189 H 0.02 0.12 0.16 -0.55 8.40 8.15 2q6nD1 ASP 189 HA -0.10 0.16 0.53 -0.75 4.63 4.47 2q6nD1 ASP 189 HB2 -0.02 0.10 0.11 -0.04 2.71 2.87 2q6nD1 ASP 189 HB3 0.07 -0.08 0.11 -0.04 2.70 2.76 2q6nD1 TYR 190 H -0.09 0.22 0.16 -0.55 8.29 8.02 2q6nD1 TYR 190 HA 0.28 0.09 0.29 -0.75 4.56 4.46 2q6nD1 TYR 190 HB2 0.06 0.01 0.03 -0.04 3.06 3.12 2q6nD1 TYR 190 HB3 0.06 0.03 0.12 -0.04 2.98 3.15 2q6nD1 TYR 190 HD2 0.13 0.01 -0.03 -0.04 7.15 7.22 2q6nD1 TYR 190 HE2 0.09 0.05 -0.13 -0.04 6.85 6.82 2q6nD1 LYS 191 H 0.18 -0.14 -1.12 -0.55 8.42 6.79 2q6nD1 LYS 191 HA 0.13 0.25 0.77 -0.75 4.32 4.72 2q6nD1 LYS 191 HB2 0.08 -0.06 -0.09 -0.04 1.87 1.76 2q6nD1 LYS 191 HB3 0.07 0.01 0.09 -0.04 1.79 1.92 2q6nD1 LYS 191 HG2 0.06 0.05 -0.03 -0.04 1.46 1.50 2q6nD1 LYS 191 HG3 0.11 -0.01 -0.45 -0.04 1.46 1.07 2q6nD1 LYS 191 HD2 0.04 0.04 -0.07 -0.04 1.69 1.66 2q6nD1 LYS 191 HD3 0.05 -0.03 -0.09 -0.04 1.68 1.57 2q6nD1 LYS 191 HE2 0.03 0.02 -0.03 -0.04 2.99 2.97 2q6nD1 LYS 191 HE3 0.04 -0.04 -0.03 -0.04 2.99 2.92 2q6nD1 ASP 192 H 0.26 0.57 0.04 -0.55 8.40 8.71 2q6nD1 ASP 192 HA 0.13 0.15 0.48 -0.75 4.63 4.64 2q6nD1 ASP 192 HB2 0.22 -0.04 0.22 -0.04 2.71 3.06 2q6nD1 ASP 192 HB3 0.39 -0.06 0.17 -0.04 2.70 3.15 2q6nD1 PRO 193 HA 0.05 0.14 0.37 -0.51 4.44 4.49 2q6nD1 PRO 193 HB2 0.06 -0.03 0.06 -0.04 2.28 2.34 2q6nD1 PRO 193 HB3 0.04 0.07 0.07 -0.04 2.02 2.16 2q6nD1 PRO 193 HG2 0.05 0.05 0.10 -0.04 2.03 2.18 2q6nD1 PRO 193 HG3 0.05 0.12 0.11 -0.04 2.03 2.27 2q6nD1 PRO 193 HD2 0.09 0.03 0.24 -0.04 3.68 4.00 2q6nD1 PRO 193 HD3 0.08 0.22 0.30 -0.04 3.65 4.22 2q6nD1 VAL 194 H 0.13 0.08 -0.18 -0.55 8.24 7.73 2q6nD1 VAL 194 HA 0.05 0.17 0.52 -0.75 4.13 4.12 2q6nD1 VAL 194 HB 0.22 -0.08 0.09 -0.04 2.12 2.32 2q6nD1 VAL 194 HG13 0.21 0.02 -0.17 -0.04 0.97 0.99 2q6nD1 VAL 194 HG23 0.12 0.02 -0.00 -0.04 0.95 1.06 2q6nD1 PHE 195 H 0.26 0.06 -0.08 -0.55 8.34 8.03 2q6nD1 PHE 195 HA -0.31 0.06 0.34 -0.75 4.62 3.95 2q6nD1 PHE 195 HB2 0.02 -0.03 0.09 -0.04 3.15 3.20 2q6nD1 PHE 195 HB3 0.08 0.06 0.07 -0.04 3.06 3.23 2q6nD1 PHE 195 HD2 -0.27 0.05 -0.11 -0.04 7.28 6.92 2q6nD1 PHE 195 HE2 0.16 0.01 -0.12 -0.04 7.38 7.40 2q6nD1 PHE 195 HZ 0.20 0.11 0.07 -0.04 7.32 7.65 2q6nD1 LEU 196 H 0.10 0.56 -0.31 -0.55 8.37 8.17 2q6nD1 LEU 196 HA -0.26 0.00 0.28 -0.75 4.35 3.62 2q6nD1 LEU 196 HB2 -0.00 0.12 -0.11 -0.04 1.64 1.61 2q6nD1 LEU 196 HB3 -0.06 -0.04 -0.02 -0.04 1.64 1.48 2q6nD1 LEU 196 HG 0.13 0.08 -0.24 -0.04 1.64 1.57 2q6nD1 LEU 196 HD13 0.03 0.02 -0.06 -0.04 0.93 0.88 2q6nD1 LEU 196 HD23 0.00 0.03 -0.15 -0.04 0.89 0.73 2q6nD1 ARG 197 H -0.07 0.40 -0.65 -0.55 8.46 7.58 2q6nD1 ARG 197 HA -0.10 0.06 0.55 -0.75 4.34 4.10 2q6nD1 ARG 197 HB2 -0.04 0.08 0.14 -0.04 1.90 2.04 2q6nD1 ARG 197 HB3 -0.06 0.18 0.27 -0.04 1.80 2.15 2q6nD1 ARG 197 HG2 -0.05 -0.03 -0.03 -0.04 1.67 1.53 2q6nD1 ARG 197 HG3 -0.12 -0.03 -0.31 -0.04 1.67 1.18 2q6nD1 ARG 197 HD2 -0.10 -0.05 0.07 -0.04 3.22 3.11 2q6nD1 ARG 197 HD3 -0.06 0.02 0.01 -0.04 3.22 3.16 2q6nD1 LEU 198 H -0.22 0.48 0.06 -0.55 8.37 8.15 2q6nD1 LEU 198 HA -0.43 0.04 0.38 -0.75 4.35 3.58 2q6nD1 LEU 198 HB2 -0.35 0.07 0.10 -0.04 1.64 1.42 2q6nD1 LEU 198 HB3 -0.67 -0.01 0.01 -0.04 1.64 0.93 2q6nD1 LEU 198 HG -0.34 0.05 -0.07 -0.04 1.64 1.23 2q6nD1 LEU 198 HD13 -1.22 0.00 -0.04 -0.04 0.93 -0.37 2q6nD1 LEU 198 HD23 -0.25 -0.02 -0.06 -0.04 0.89 0.52 2q6nD1 LEU 199 H -0.35 0.64 -0.09 -0.55 8.37 8.02 2q6nD1 LEU 199 HA 0.02 0.01 0.31 -0.75 4.35 3.94 2q6nD1 LEU 199 HB2 -0.33 0.05 0.00 -0.04 1.64 1.32 2q6nD1 LEU 199 HB3 -0.27 -0.03 -0.08 -0.04 1.64 1.21 2q6nD1 LEU 199 HG -0.94 0.23 -0.03 -0.04 1.64 0.86 2q6nD1 LEU 199 HD13 -0.94 -0.01 -0.19 -0.04 0.93 -0.26 2q6nD1 LEU 199 HD23 -0.19 -0.01 -0.09 -0.04 0.89 0.56 2q6nD1 ASP 200 H -0.19 0.43 -0.44 -0.55 8.40 7.65 2q6nD1 ASP 200 HA -0.07 -0.04 0.41 -0.75 4.63 4.18 2q6nD1 ASP 200 HB2 -0.09 0.06 0.15 -0.04 2.71 2.79 2q6nD1 ASP 200 HB3 -0.10 0.18 0.14 -0.04 2.70 2.88 2q6nD1 LEU 201 H -0.24 0.40 -0.45 -0.55 8.37 7.53 2q6nD1 LEU 201 HA -0.13 -0.02 0.45 -0.75 4.35 3.90 2q6nD1 LEU 201 HB2 -0.50 0.25 0.28 -0.04 1.64 1.63 2q6nD1 LEU 201 HB3 -0.37 -0.08 -0.06 -0.04 1.64 1.09 2q6nD1 LEU 201 HG -0.20 0.14 -0.01 -0.04 1.64 1.54 2q6nD1 LEU 201 HD13 -0.25 -0.01 -0.07 -0.04 0.93 0.56 2q6nD1 LEU 201 HD23 -0.14 -0.04 0.00 -0.04 0.89 0.67 2q6nD1 PHE 202 H -0.37 0.61 0.04 -0.55 8.34 8.07 2q6nD1 PHE 202 HA 0.13 -0.02 0.34 -0.75 4.62 4.31 2q6nD1 PHE 202 HB2 -0.15 0.12 0.12 -0.04 3.15 3.20 2q6nD1 PHE 202 HB3 0.13 -0.04 0.03 -0.04 3.06 3.14 2q6nD1 PHE 202 HD2 0.01 -0.03 -0.04 -0.04 7.28 7.17 2q6nD1 PHE 202 HE2 -0.65 -0.02 -0.11 -0.04 7.38 6.56 2q6nD1 PHE 202 HZ -2.23 -0.03 -0.14 -0.04 7.32 4.89 2q6nD1 PHE 203 H 0.10 0.47 -0.42 -0.55 8.34 7.93 2q6nD1 PHE 203 HA 0.10 0.04 0.39 -0.75 4.62 4.39 2q6nD1 PHE 203 HB2 -0.35 0.03 0.06 -0.04 3.15 2.85 2q6nD1 PHE 203 HB3 -0.10 0.08 0.20 -0.04 3.06 3.19 2q6nD1 PHE 203 HD2 0.14 0.01 0.00 -0.04 7.28 7.39 2q6nD1 PHE 203 HE2 0.10 0.04 -0.06 -0.04 7.38 7.42 2q6nD1 PHE 203 HZ 0.08 0.04 -0.07 -0.04 7.32 7.33 2q6nD1 GLN 204 H 0.12 0.41 0.09 -0.55 8.47 8.54 2q6nD1 GLN 204 HA -0.40 -0.01 0.29 -0.75 4.36 3.48 2q6nD1 GLN 204 HB2 -0.06 -0.05 0.06 -0.04 2.15 2.05 2q6nD1 GLN 204 HB3 0.03 0.02 0.15 -0.04 2.02 2.17 2q6nD1 GLN 204 HG2 -0.02 0.27 0.21 -0.04 2.40 2.81 2q6nD1 GLN 204 HG3 -0.05 -0.04 -0.14 -0.04 2.39 2.12 2q6nD1 GLN 204 HE21 -0.05 -0.03 -0.04 -0.04 6.97 6.81 2q6nD1 GLN 204 HE22 -0.07 -0.02 -0.02 -0.04 7.69 7.54 2q6nD1 SER 205 H 0.02 0.58 -0.56 -0.55 8.46 7.95 2q6nD1 SER 205 HA -0.03 -0.03 0.45 -0.75 4.49 4.13 2q6nD1 SER 205 HB2 0.05 0.19 0.09 -0.04 3.95 4.25 2q6nD1 SER 205 HB3 -0.06 -0.08 -0.04 -0.04 3.93 3.72 2q6nD1 PHE 206 H 0.40 0.68 0.10 -0.55 8.34 8.97 2q6nD1 PHE 206 HA 0.28 -0.04 0.39 -0.75 4.62 4.48 2q6nD1 PHE 206 HB2 0.29 0.09 0.20 -0.04 3.15 3.69 2q6nD1 PHE 206 HB3 0.09 0.07 0.10 -0.04 3.06 3.28 2q6nD1 PHE 206 HD2 0.09 0.00 -0.12 -0.04 7.28 7.22 2q6nD1 PHE 206 HE2 -0.02 0.07 -0.11 -0.04 7.38 7.29 2q6nD1 PHE 206 HZ -0.05 0.10 -0.07 -0.04 7.32 7.26 2q6nD1 SER 207 H -0.04 0.54 -0.33 -0.55 8.46 8.08 2q6nD1 SER 207 HA -0.10 0.07 0.37 -0.75 4.49 4.07 2q6nD1 SER 207 HB2 -0.45 0.01 -0.09 -0.04 3.95 3.38 2q6nD1 SER 207 HB3 -0.31 0.07 -0.04 -0.04 3.93 3.60 2q6nD1 LEU 208 H -0.06 0.39 -0.35 -0.55 8.37 7.80 2q6nD1 LEU 208 HA -0.05 -0.01 0.58 -0.75 4.35 4.12 2q6nD1 LEU 208 HB2 -0.05 0.18 0.35 -0.04 1.64 2.09 2q6nD1 LEU 208 HB3 -0.05 -0.08 0.01 -0.04 1.64 1.49 2q6nD1 LEU 208 HG -0.05 -0.07 -0.04 -0.04 1.64 1.43 2q6nD1 LEU 208 HD13 -0.04 -0.02 0.09 -0.04 0.93 0.92 2q6nD1 LEU 208 HD23 -0.06 0.04 -0.03 -0.04 0.89 0.80 2q6nD1 ILE 209 H -0.05 0.79 0.07 -0.55 8.25 8.51 2q6nD1 ILE 209 HA -0.02 -0.04 0.43 -0.75 4.18 3.79 2q6nD1 ILE 209 HB -0.12 0.16 0.07 -0.04 1.89 1.96 2q6nD1 ILE 209 HG12 0.04 -0.10 -0.03 -0.04 1.49 1.36 2q6nD1 ILE 209 HG13 0.03 0.26 0.03 -0.04 1.21 1.49 2q6nD1 ILE 209 HG23 0.03 -0.04 -0.03 -0.04 0.93 0.85 2q6nD1 ILE 209 HD13 0.22 -0.01 -0.10 -0.04 0.88 0.94 2q6nD1 SER 210 H -0.16 0.29 -0.66 -0.55 8.46 7.38 2q6nD1 SER 210 HA -0.12 -0.14 0.69 -0.75 4.49 4.17 2q6nD1 SER 210 HB2 -0.16 0.14 -0.05 -0.04 3.95 3.83 2q6nD1 SER 210 HB3 -0.13 -0.05 -0.02 -0.04 3.93 3.69 2q6nD1 SER 211 H -0.04 0.34 -0.52 -0.55 8.46 7.69 2q6nD1 SER 211 HA 0.03 0.13 0.42 -0.75 4.49 4.31 2q6nD1 SER 211 HB2 -0.00 0.16 0.25 -0.04 3.95 4.31 2q6nD1 SER 211 HB3 0.00 0.01 0.18 -0.04 3.93 4.08 2q6nD1 PHE 212 H 0.20 0.19 0.22 -0.55 8.34 8.40 2q6nD1 PHE 212 HA 0.00 0.17 0.54 -0.75 4.62 4.58 2q6nD1 PHE 212 HB2 -0.00 0.14 0.15 -0.04 3.15 3.40 2q6nD1 PHE 212 HB3 0.00 -0.04 0.17 -0.04 3.06 3.15 2q6nD1 PHE 212 HD2 0.00 0.02 -0.12 -0.04 7.28 7.14 2q6nD1 PHE 212 HE2 0.01 0.08 0.01 -0.04 7.38 7.45 2q6nD1 PHE 212 HZ 0.03 0.02 0.00 -0.04 7.32 7.33 2q6nD1 SER 213 H 0.14 0.08 -0.12 -0.55 8.46 8.02 2q6nD1 SER 213 HA 0.03 0.13 0.44 -0.75 4.49 4.34 2q6nD1 SER 213 HB2 0.03 0.03 0.06 -0.04 3.95 4.03 2q6nD1 SER 213 HB3 0.05 -0.02 0.03 -0.04 3.93 3.95 2q6nD1 SER 214 H -0.00 0.19 -0.24 -0.55 8.46 7.87 2q6nD1 SER 214 HA 0.02 -0.01 0.30 -0.75 4.49 4.05 2q6nD1 SER 214 HB2 0.00 0.27 -0.04 -0.04 3.95 4.14 2q6nD1 SER 214 HB3 0.03 -0.09 0.13 -0.04 3.93 3.96 2q6nD1 GLN 215 H -0.10 0.23 -0.75 -0.55 8.47 7.31 2q6nD1 GLN 215 HA -0.04 0.09 0.68 -0.75 4.36 4.33 2q6nD1 GLN 215 HB2 -0.28 0.20 0.17 -0.04 2.15 2.20 2q6nD1 GLN 215 HB3 -0.17 -0.06 0.05 -0.04 2.02 1.80 2q6nD1 GLN 215 HG2 0.06 -0.06 0.06 -0.04 2.40 2.41 2q6nD1 GLN 215 HG3 -0.01 0.17 0.01 -0.04 2.39 2.52 2q6nD1 GLN 215 HE21 0.03 0.35 0.19 -0.04 6.97 7.50 2q6nD1 GLN 215 HE22 0.01 0.23 -0.14 -0.04 7.69 7.75 2q6nD1 VAL 216 H -0.35 0.50 0.08 -0.55 8.24 7.93 2q6nD1 VAL 216 HA -0.32 0.08 0.51 -0.75 4.13 3.64 2q6nD1 VAL 216 HB -0.61 0.05 0.13 -0.04 2.12 1.64 2q6nD1 VAL 216 HG13 -0.10 0.02 0.08 -0.04 0.97 0.93 2q6nD1 VAL 216 HG23 0.05 -0.00 0.09 -0.04 0.95 1.04 2q6nD1 PHE 217 H 0.03 0.11 -0.79 -0.55 8.34 7.14 2q6nD1 PHE 217 HA -0.08 0.16 0.44 -0.75 4.62 4.38 2q6nD1 PHE 217 HB2 -0.05 0.03 -0.07 -0.04 3.15 3.02 2q6nD1 PHE 217 HB3 -0.06 0.09 -0.03 -0.04 3.06 3.01 2q6nD1 PHE 217 HD2 -0.11 0.01 -0.21 -0.04 7.28 6.93 2q6nD1 PHE 217 HE2 -0.36 0.24 -0.44 -0.04 7.38 6.78 2q6nD1 PHE 217 HZ -0.33 0.03 -0.10 -0.04 7.32 6.88 2q6nD1 GLU 218 H 0.01 0.16 -0.25 -0.55 8.60 7.98 2q6nD1 GLU 218 HA -0.06 -0.11 0.40 -0.75 4.29 3.76 2q6nD1 GLU 218 HB2 0.04 0.07 0.30 -0.04 2.09 2.46 2q6nD1 GLU 218 HB3 -0.08 0.26 0.23 -0.04 1.99 2.36 2q6nD1 GLU 218 HG2 0.06 -0.02 0.07 -0.04 2.34 2.42 2q6nD1 GLU 218 HG3 -0.01 0.05 -0.06 -0.04 2.34 2.27 2q6nD1 LEU 219 H -0.31 0.10 -0.71 -0.55 8.37 6.90 2q6nD1 LEU 219 HA -0.26 0.15 0.51 -0.75 4.35 3.99 2q6nD1 LEU 219 HB2 -0.73 0.02 0.03 -0.04 1.64 0.92 2q6nD1 LEU 219 HB3 -1.74 0.03 -0.08 -0.04 1.64 -0.19 2q6nD1 LEU 219 HG -0.30 -0.08 -0.13 -0.04 1.64 1.09 2q6nD1 LEU 219 HD13 -0.22 0.03 -0.11 -0.04 0.93 0.58 2q6nD1 LEU 219 HD23 -0.35 0.01 -0.02 -0.04 0.89 0.49 2q6nD1 PHE 220 H -0.49 0.32 -0.14 -0.55 8.34 7.47 2q6nD1 PHE 220 HA -0.02 0.16 0.91 -0.75 4.62 4.92 2q6nD1 PHE 220 HB2 0.06 0.02 0.28 -0.04 3.15 3.47 2q6nD1 PHE 220 HB3 0.20 -0.04 0.10 -0.04 3.06 3.27 2q6nD1 PHE 220 HD2 0.04 0.07 -0.04 -0.04 7.28 7.31 2q6nD1 PHE 220 HE2 0.03 0.06 0.05 -0.04 7.38 7.48 2q6nD1 PHE 220 HZ 0.03 0.00 0.04 -0.04 7.32 7.35 2q6nD1 SER 221 H -0.22 0.28 -0.11 -0.55 8.46 7.86 2q6nD1 SER 221 HA -0.88 0.12 0.64 -0.75 4.49 3.61 2q6nD1 SER 221 HB2 -1.64 -0.02 -0.06 -0.04 3.95 2.19 2q6nD1 SER 221 HB3 -0.95 0.28 -0.01 -0.04 3.93 3.21 2q6nD1 GLY 222 H -0.08 0.18 0.07 -0.55 8.43 8.05 2q6nD1 GLY 222 HA2 0.00 0.07 0.31 -0.51 4.01 3.88 2q6nD1 GLY 222 HA3 0.07 0.07 0.29 -0.51 4.01 3.93 2q6nD1 PHE 223 H 0.22 -0.05 -1.04 -0.55 8.34 6.91 2q6nD1 PHE 223 HA 0.23 0.15 0.71 -0.75 4.62 4.96 2q6nD1 PHE 223 HB2 0.08 -0.01 -0.04 -0.04 3.15 3.14 2q6nD1 PHE 223 HB3 0.12 0.02 -0.02 -0.04 3.06 3.13 2q6nD1 PHE 223 HD2 0.16 -0.00 0.01 -0.04 7.28 7.41 2q6nD1 PHE 223 HE2 -0.01 -0.01 -0.05 -0.04 7.38 7.28 2q6nD1 PHE 223 HZ -0.16 -0.01 -0.05 -0.04 7.32 7.06 2q6nD1 LEU 224 H 0.02 0.31 0.02 -0.55 8.37 8.18 2q6nD1 LEU 224 HA -0.05 0.09 0.49 -0.75 4.35 4.12 2q6nD1 LEU 224 HB2 0.11 0.09 0.24 -0.04 1.64 2.03 2q6nD1 LEU 224 HB3 0.14 -0.08 0.18 -0.04 1.64 1.83 2q6nD1 LEU 224 HG -0.21 0.04 0.13 -0.04 1.64 1.56 2q6nD1 LEU 224 HD13 0.10 -0.01 0.03 -0.04 0.93 1.01 2q6nD1 LEU 224 HD23 -0.58 -0.01 -0.06 -0.04 0.89 0.19 2q6nD1 LYS 225 H 0.07 0.22 -0.58 -0.55 8.42 7.58 2q6nD1 LYS 225 HA -0.12 0.15 0.83 -0.75 4.32 4.43 2q6nD1 LYS 225 HB2 -0.14 -0.04 -0.02 -0.04 1.87 1.63 2q6nD1 LYS 225 HB3 -0.03 -0.02 -0.07 -0.04 1.79 1.63 2q6nD1 LYS 225 HG2 -0.14 0.14 -0.12 -0.04 1.46 1.30 2q6nD1 LYS 225 HG3 -0.74 -0.01 -0.12 -0.04 1.46 0.55 2q6nD1 LYS 225 HD2 -0.23 -0.03 -0.08 -0.04 1.69 1.31 2q6nD1 LYS 225 HD3 -0.13 -0.05 -0.21 -0.04 1.68 1.24 2q6nD1 LYS 225 HE2 -0.08 -0.04 -0.03 -0.04 2.99 2.80 2q6nD1 LYS 225 HE3 -0.03 -0.01 0.08 -0.04 2.99 2.98 2q6nD1 TYR 226 H 0.07 0.24 -0.05 -0.55 8.29 8.00 2q6nD1 TYR 226 HA -0.13 0.04 0.40 -0.75 4.56 4.12 2q6nD1 TYR 226 HB2 -0.33 0.11 0.08 -0.04 3.06 2.88 2q6nD1 TYR 226 HB3 -0.38 -0.04 0.18 -0.04 2.98 2.69 2q6nD1 TYR 226 HD2 -0.01 0.06 0.09 -0.04 7.15 7.25 2q6nD1 TYR 226 HE2 0.00 0.05 0.06 -0.04 6.85 6.92 2q6nD1 PHE 227 H 0.16 0.06 -1.45 -0.55 8.34 6.56 2q6nD1 PHE 227 HA 0.09 0.17 0.81 -0.75 4.62 4.93 2q6nD1 PHE 227 HB2 -0.01 -0.03 -0.13 -0.04 3.15 2.94 2q6nD1 PHE 227 HB3 0.02 0.03 -0.08 -0.04 3.06 2.99 2q6nD1 PHE 227 HD2 0.03 0.10 -0.02 -0.04 7.28 7.34 2q6nD1 PHE 227 HE2 0.29 -0.03 -0.02 -0.04 7.38 7.58 2q6nD1 PHE 227 HZ 0.16 -0.05 -0.02 -0.04 7.32 7.37 2q6nD1 PRO 228 HA -0.01 -0.03 0.48 -0.51 4.44 4.37 2q6nD1 PRO 228 HB2 0.02 -0.01 0.03 -0.04 2.28 2.28 2q6nD1 PRO 228 HB3 0.03 0.02 0.11 -0.04 2.02 2.14 2q6nD1 PRO 228 HG2 0.11 0.02 0.14 -0.04 2.03 2.25 2q6nD1 PRO 228 HG3 0.10 0.03 0.09 -0.04 2.03 2.21 2q6nD1 PRO 228 HD2 0.39 0.10 0.20 -0.04 3.68 4.33 2q6nD1 PRO 228 HD3 0.15 0.15 0.16 -0.04 3.65 4.07 2q6nD1 GLY 229 H -0.26 0.16 0.36 -0.55 8.43 8.15 2q6nD1 GLY 229 HA2 0.01 0.19 0.69 -0.51 4.01 4.38 2q6nD1 GLY 229 HA3 0.12 0.15 0.37 -0.51 4.01 4.13 2q6nD1 THR 230 H -0.03 0.25 0.14 -0.55 8.28 8.09 2q6nD1 THR 230 HA -0.11 0.09 0.47 -0.75 4.39 4.08 2q6nD1 THR 230 HB -0.04 0.06 0.17 -0.04 4.32 4.47 2q6nD1 THR 230 HG23 0.00 0.02 0.11 -0.04 1.22 1.31 2q6nD1 HIS 231 H -0.37 0.12 -1.00 -0.55 8.41 6.61 2q6nD1 HIS 231 HA -0.25 0.17 0.73 -0.75 4.63 4.52 2q6nD1 HIS 231 HB2 -0.81 0.08 0.08 -0.04 3.26 2.58 2q6nD1 HIS 231 HB3 -0.92 -0.02 -0.06 -0.04 3.20 2.16 2q6nD1 HIS 231 HD2 -0.22 -0.12 0.02 -0.04 6.97 6.59 2q6nD1 HIS 231 HE1 -0.08 0.08 0.06 -0.04 7.75 7.77 2q6nD1 ARG 232 H -0.60 0.42 0.12 -0.55 8.46 7.85 2q6nD1 ARG 232 HA -0.14 0.19 0.69 -0.75 4.34 4.32 2q6nD1 ARG 232 HB2 -0.24 0.04 0.10 -0.04 1.90 1.75 2q6nD1 ARG 232 HB3 -0.16 0.03 0.10 -0.04 1.80 1.73 2q6nD1 ARG 232 HG2 -0.51 0.06 0.01 -0.04 1.67 1.19 2q6nD1 ARG 232 HG3 -0.88 -0.09 0.19 -0.04 1.67 0.85 2q6nD1 ARG 232 HD2 -0.12 0.07 -0.05 -0.04 3.22 3.08 2q6nD1 ARG 232 HD3 -0.14 -0.04 0.02 -0.04 3.22 3.03 2q6nD1 GLN 233 H -0.16 0.12 -0.16 -0.55 8.47 7.72 2q6nD1 GLN 233 HA -0.06 0.11 0.47 -0.75 4.36 4.13 2q6nD1 GLN 233 HB2 -0.08 0.03 0.06 -0.04 2.15 2.12 2q6nD1 GLN 233 HB3 -0.08 0.07 0.04 -0.04 2.02 2.00 2q6nD1 GLN 233 HG2 -0.05 0.03 -0.03 -0.04 2.40 2.31 2q6nD1 GLN 233 HG3 -0.06 0.01 -0.19 -0.04 2.39 2.11 2q6nD1 GLN 233 HE21 -0.04 0.02 -0.00 -0.04 6.97 6.90 2q6nD1 GLN 233 HE22 -0.05 0.00 -0.00 -0.04 7.69 7.60 2q6nD1 ILE 234 H -0.07 0.11 -0.47 -0.55 8.25 7.27 2q6nD1 ILE 234 HA -0.06 0.08 0.45 -0.75 4.18 3.90 2q6nD1 ILE 234 HB -0.03 0.12 0.09 -0.04 1.89 2.02 2q6nD1 ILE 234 HG12 -0.04 -0.02 0.00 -0.04 1.49 1.39 2q6nD1 ILE 234 HG13 -0.06 0.12 0.06 -0.04 1.21 1.29 2q6nD1 ILE 234 HG23 -0.01 -0.01 -0.21 -0.04 0.93 0.65 2q6nD1 ILE 234 HD13 -0.04 -0.02 -0.16 -0.04 0.88 0.62 2q6nD1 TYR 235 H 0.07 0.29 -0.25 -0.55 8.29 7.85 2q6nD1 TYR 235 HA -0.07 0.05 0.34 -0.75 4.56 4.13 2q6nD1 TYR 235 HB2 -0.03 0.13 0.15 -0.04 3.06 3.27 2q6nD1 TYR 235 HB3 -0.07 0.03 0.17 -0.04 2.98 3.07 2q6nD1 TYR 235 HD2 -0.04 -0.02 -0.19 -0.04 7.15 6.86 2q6nD1 TYR 235 HE2 -0.04 0.17 -0.05 -0.04 6.85 6.89 2q6nD1 ARG 236 H 0.06 0.48 -0.30 -0.55 8.46 8.15 2q6nD1 ARG 236 HA -0.07 0.03 0.38 -0.75 4.34 3.92 2q6nD1 ARG 236 HB2 0.03 0.14 0.14 -0.04 1.90 2.17 2q6nD1 ARG 236 HB3 -0.04 0.05 0.13 -0.04 1.80 1.90 2q6nD1 ARG 236 HG2 -0.05 -0.02 -0.18 -0.04 1.67 1.38 2q6nD1 ARG 236 HG3 -0.02 -0.03 0.02 -0.04 1.67 1.60 2q6nD1 ARG 236 HD2 -0.03 -0.00 -0.01 -0.04 3.22 3.13 2q6nD1 ARG 236 HD3 -0.02 -0.02 -0.02 -0.04 3.22 3.12 2q6nD1 ASN 237 H -0.09 0.51 -0.19 -0.55 8.53 8.21 2q6nD1 ASN 237 HA -0.13 -0.02 0.37 -0.75 4.76 4.23 2q6nD1 ASN 237 HB2 -0.12 0.11 0.17 -0.04 2.88 2.99 2q6nD1 ASN 237 HB3 -0.17 -0.03 -0.05 -0.04 2.79 2.50 2q6nD1 ASN 237 HD21 -0.07 -0.06 0.02 -0.04 7.03 6.88 2q6nD1 ASN 237 HD22 -0.08 -0.12 0.08 -0.04 7.74 7.58 2q6nD1 LEU 238 H -0.18 0.63 -0.19 -0.55 8.37 8.08 2q6nD1 LEU 238 HA -0.23 -0.03 0.34 -0.75 4.35 3.67 2q6nD1 LEU 238 HB2 -0.24 0.16 0.12 -0.04 1.64 1.64 2q6nD1 LEU 238 HB3 -0.27 -0.05 -0.04 -0.04 1.64 1.24 2q6nD1 LEU 238 HG -0.21 0.02 0.01 -0.04 1.64 1.41 2q6nD1 LEU 238 HD13 -0.06 -0.01 -0.07 -0.04 0.93 0.74 2q6nD1 LEU 238 HD23 -0.27 -0.02 -0.02 -0.04 0.89 0.54 2q6nD1 GLN 239 H -0.30 0.46 -0.44 -0.55 8.47 7.65 2q6nD1 GLN 239 HA -0.26 -0.01 0.44 -0.75 4.36 3.78 2q6nD1 GLN 239 HB2 -0.22 0.28 0.33 -0.04 2.15 2.50 2q6nD1 GLN 239 HB3 -0.16 -0.11 0.03 -0.04 2.02 1.74 2q6nD1 GLN 239 HG2 -1.01 0.21 0.00 -0.04 2.40 1.57 2q6nD1 GLN 239 HG3 -0.36 -0.07 -0.03 -0.04 2.39 1.90 2q6nD1 GLN 239 HE21 -0.04 -0.01 -0.01 -0.04 6.97 6.86 2q6nD1 GLN 239 HE22 -0.00 -0.01 -0.02 -0.04 7.69 7.62 2q6nD1 GLU 240 H -0.13 0.68 0.10 -0.55 8.60 8.70 2q6nD1 GLU 240 HA -0.05 -0.05 0.34 -0.75 4.29 3.78 2q6nD1 GLU 240 HB2 -0.08 -0.01 0.10 -0.04 2.09 2.06 2q6nD1 GLU 240 HB3 -0.13 0.18 0.15 -0.04 1.99 2.15 2q6nD1 GLU 240 HG2 -0.10 -0.01 -0.29 -0.04 2.34 1.90 2q6nD1 GLU 240 HG3 -0.03 -0.06 0.02 -0.04 2.34 2.22 2q6nD1 ILE 241 H -0.15 0.49 -0.52 -0.55 8.25 7.52 2q6nD1 ILE 241 HA -0.10 -0.01 0.46 -0.75 4.18 3.78 2q6nD1 ILE 241 HB -0.15 0.20 0.09 -0.04 1.89 1.99 2q6nD1 ILE 241 HG12 -0.57 -0.09 -0.01 -0.04 1.49 0.78 2q6nD1 ILE 241 HG13 -0.33 0.20 -0.02 -0.04 1.21 1.02 2q6nD1 ILE 241 HG23 0.01 -0.03 -0.06 -0.04 0.93 0.82 2q6nD1 ILE 241 HD13 -0.71 -0.02 -0.12 -0.04 0.88 -0.01 2q6nD1 ASN 242 H -0.06 0.72 -0.02 -0.55 8.53 8.63 2q6nD1 ASN 242 HA 0.09 0.02 0.64 -0.75 4.76 4.75 2q6nD1 ASN 242 HB2 -0.07 0.13 0.18 -0.04 2.88 3.08 2q6nD1 ASN 242 HB3 -0.04 -0.10 0.05 -0.04 2.79 2.66 2q6nD1 ASN 242 HD21 -0.24 -0.10 -0.13 -0.04 7.03 6.52 2q6nD1 ASN 242 HD22 -0.20 -0.07 -0.03 -0.04 7.74 7.39 2q6nD1 THR 243 H 0.01 0.60 -0.06 -0.55 8.28 8.28 2q6nD1 THR 243 HA 0.03 0.01 0.39 -0.75 4.39 4.07 2q6nD1 THR 243 HB 0.04 0.22 0.10 -0.04 4.32 4.64 2q6nD1 THR 243 HG23 0.02 -0.02 -0.03 -0.04 1.22 1.15 2q6nD1 PHE 244 H 0.21 0.31 -0.54 -0.55 8.34 7.76 2q6nD1 PHE 244 HA 0.02 0.03 0.51 -0.75 4.62 4.42 2q6nD1 PHE 244 HB2 0.00 -0.00 0.05 -0.04 3.15 3.16 2q6nD1 PHE 244 HB3 0.05 0.19 0.12 -0.04 3.06 3.38 2q6nD1 PHE 244 HD2 0.04 0.05 -0.28 -0.04 7.28 7.04 2q6nD1 PHE 244 HE2 -0.56 -0.03 -0.08 -0.04 7.38 6.67 2q6nD1 PHE 244 HZ -0.18 0.01 -0.06 -0.04 7.32 7.04 2q6nD1 ILE 245 H 0.31 0.34 -0.10 -0.55 8.25 8.25 2q6nD1 ILE 245 HA 0.43 0.02 0.38 -0.75 4.18 4.26 2q6nD1 ILE 245 HB 0.17 0.00 0.20 -0.04 1.89 2.23 2q6nD1 ILE 245 HG12 0.64 -0.08 -0.03 -0.04 1.49 1.99 2q6nD1 ILE 245 HG13 0.43 0.53 0.20 -0.04 1.21 2.34 2q6nD1 ILE 245 HG23 0.17 0.00 -0.05 -0.04 0.93 1.02 2q6nD1 ILE 245 HD13 0.29 -0.03 -0.13 -0.04 0.88 0.98 2q6nD1 GLY 246 H 0.10 1.09 -0.10 -0.55 8.43 8.96 2q6nD1 GLY 246 HA2 0.10 -0.01 0.35 -0.51 4.01 3.94 2q6nD1 GLY 246 HA3 0.07 0.06 0.31 -0.51 4.01 3.94 2q6nD1 GLN 247 H 0.02 0.47 -0.00 -0.55 8.47 8.41 2q6nD1 GLN 247 HA 0.02 -0.00 0.43 -0.75 4.36 4.05 2q6nD1 GLN 247 HB2 -0.03 -0.05 0.07 -0.04 2.15 2.09 2q6nD1 GLN 247 HB3 -0.01 0.04 0.16 -0.04 2.02 2.17 2q6nD1 GLN 247 HG2 -0.08 0.21 0.25 -0.04 2.40 2.75 2q6nD1 GLN 247 HG3 -0.19 0.01 -0.03 -0.04 2.39 2.13 2q6nD1 GLN 247 HE21 -0.03 -0.03 -0.02 -0.04 6.97 6.85 2q6nD1 GLN 247 HE22 -0.16 -0.01 -0.02 -0.04 7.69 7.45 2q6nD1 SER 248 H -0.14 0.57 -0.34 -0.55 8.46 8.01 2q6nD1 SER 248 HA -0.08 -0.05 0.35 -0.75 4.49 3.95 2q6nD1 SER 248 HB2 -0.75 0.04 0.13 -0.04 3.95 3.33 2q6nD1 SER 248 HB3 -0.03 0.11 0.07 -0.04 3.93 4.04 2q6nD1 VAL 249 H 0.06 0.56 -0.72 -0.55 8.24 7.60 2q6nD1 VAL 249 HA 0.07 0.05 0.68 -0.75 4.13 4.18 2q6nD1 VAL 249 HB 0.11 0.17 0.13 -0.04 2.12 2.49 2q6nD1 VAL 249 HG13 0.11 -0.05 -0.00 -0.04 0.97 0.99 2q6nD1 VAL 249 HG23 0.07 0.14 0.06 -0.04 0.95 1.18 2q6nD1 GLU 250 H 0.07 0.37 0.06 -0.55 8.60 8.56 2q6nD1 GLU 250 HA 0.06 0.01 0.47 -0.75 4.29 4.08 2q6nD1 GLU 250 HB2 0.03 0.19 0.37 -0.04 2.09 2.63 2q6nD1 GLU 250 HB3 0.02 -0.01 0.04 -0.04 1.99 2.00 2q6nD1 GLU 250 HG2 0.03 0.00 0.05 -0.04 2.34 2.38 2q6nD1 GLU 250 HG3 0.02 -0.01 0.05 -0.04 2.34 2.35 2q6nD1 LYS 251 H 0.06 0.42 -0.05 -0.55 8.42 8.30 2q6nD1 LYS 251 HA 0.01 0.04 0.28 -0.75 4.32 3.90 2q6nD1 LYS 251 HB2 0.06 0.09 -0.03 -0.04 1.87 1.95 2q6nD1 LYS 251 HB3 -0.03 0.02 -0.03 -0.04 1.79 1.71 2q6nD1 LYS 251 HG2 -0.01 -0.01 -0.01 -0.04 1.46 1.39 2q6nD1 LYS 251 HG3 0.00 0.06 0.01 -0.04 1.46 1.48 2q6nD1 LYS 251 HD2 -0.03 0.03 -0.03 -0.04 1.69 1.62 2q6nD1 LYS 251 HD3 -0.03 0.01 -0.03 -0.04 1.68 1.59 2q6nD1 LYS 251 HE2 -0.03 -0.01 -0.03 -0.04 2.99 2.88 2q6nD1 LYS 251 HE3 -0.06 -0.02 -0.08 -0.04 2.99 2.79 2q6nD1 HIS 252 H 0.28 0.16 -0.71 -0.55 8.41 7.59 2q6nD1 HIS 252 HA 0.05 0.08 0.38 -0.75 4.63 4.39 2q6nD1 HIS 252 HB2 0.09 0.10 0.14 -0.04 3.26 3.55 2q6nD1 HIS 252 HB3 0.09 -0.12 -0.07 -0.04 3.20 3.06 2q6nD1 HIS 252 HD2 0.12 -0.20 -0.03 -0.04 6.97 6.82 2q6nD1 HIS 252 HE1 0.15 -0.07 0.07 -0.04 7.75 7.86 2q6nD1 ARG 253 H 0.13 0.53 -0.09 -0.55 8.46 8.48 2q6nD1 ARG 253 HA 0.09 0.03 0.61 -0.75 4.34 4.31 2q6nD1 ARG 253 HB2 0.09 -0.01 0.13 -0.04 1.90 2.06 2q6nD1 ARG 253 HB3 0.06 0.03 0.28 -0.04 1.80 2.13 2q6nD1 ARG 253 HG2 0.04 0.02 -0.24 -0.04 1.67 1.44 2q6nD1 ARG 253 HG3 0.05 -0.03 0.03 -0.04 1.67 1.68 2q6nD1 ARG 253 HD2 0.03 -0.00 -0.01 -0.04 3.22 3.19 2q6nD1 ARG 253 HD3 0.02 -0.02 -0.02 -0.04 3.22 3.16 2q6nD1 ALA 254 H 0.05 1.02 0.21 -0.55 8.40 9.13 2q6nD1 ALA 254 HA 0.02 -0.00 0.35 -0.75 4.34 3.95 2q6nD1 ALA 254 HB3 0.01 -0.04 0.06 -0.04 1.41 1.40 2q6nD1 THR 255 H 0.02 0.03 -1.31 -0.55 8.28 6.47 2q6nD1 THR 255 HA -0.01 0.11 0.66 -0.75 4.39 4.40 2q6nD1 THR 255 HB -0.03 -0.10 0.13 -0.04 4.32 4.28 2q6nD1 THR 255 HG23 -0.02 -0.01 -0.22 -0.04 1.22 0.92 2q6nD1 LEU 256 H 0.03 0.49 -0.02 -0.55 8.37 8.33 2q6nD1 LEU 256 HA 0.03 -0.05 0.50 -0.75 4.35 4.09 2q6nD1 LEU 256 HB2 0.07 0.16 0.33 -0.04 1.64 2.16 2q6nD1 LEU 256 HB3 0.04 0.07 0.26 -0.04 1.64 1.97 2q6nD1 LEU 256 HG 0.04 -0.03 -0.24 -0.04 1.64 1.36 2q6nD1 LEU 256 HD13 0.06 -0.09 -0.05 -0.04 0.93 0.81 2q6nD1 LEU 256 HD23 0.06 -0.02 -0.04 -0.04 0.89 0.86 2q6nD1 ASP 257 H 0.02 0.11 0.07 -0.55 8.40 8.06 2q6nD1 ASP 257 HA 0.01 0.20 0.85 -0.75 4.63 4.94 2q6nD1 ASP 257 HB2 -0.00 0.14 -0.03 -0.04 2.71 2.77 2q6nD1 ASP 257 HB3 -0.00 0.04 0.19 -0.04 2.70 2.89 2q6nD1 PRO 258 HA 0.02 0.01 0.25 -0.51 4.44 4.21 2q6nD1 PRO 258 HB2 0.01 0.01 -0.02 -0.04 2.28 2.24 2q6nD1 PRO 258 HB3 0.01 0.04 0.03 -0.04 2.02 2.06 2q6nD1 PRO 258 HG2 0.01 0.05 0.01 -0.04 2.03 2.07 2q6nD1 PRO 258 HG3 0.02 0.01 -0.00 -0.04 2.03 2.02 2q6nD1 PRO 258 HD2 0.01 0.11 0.09 -0.04 3.68 3.85 2q6nD1 PRO 258 HD3 0.02 0.25 -0.36 -0.04 3.65 3.52 2q6nD1 SER 259 H 0.00 0.02 -0.53 -0.55 8.46 7.40 2q6nD1 SER 259 HA -0.00 0.00 0.34 -0.75 4.49 4.08 2q6nD1 SER 259 HB2 -0.01 -0.00 0.07 -0.04 3.95 3.97 2q6nD1 SER 259 HB3 -0.01 0.01 -0.02 -0.04 3.93 3.87 2q6nD1 ASN 260 H -0.01 0.29 -0.10 -0.55 8.53 8.17 2q6nD1 ASN 260 HA -0.02 0.19 0.85 -0.75 4.76 5.03 2q6nD1 ASN 260 HB2 -0.02 -0.08 -0.11 -0.04 2.88 2.63 2q6nD1 ASN 260 HB3 -0.02 -0.04 0.15 -0.04 2.79 2.84 2q6nD1 ASN 260 HD21 -0.04 -0.04 0.01 -0.04 7.03 6.92 2q6nD1 ASN 260 HD22 -0.03 -0.04 -0.01 -0.04 7.74 7.62 2q6nD1 PRO 261 HA 0.03 -0.03 0.41 -0.51 4.44 4.35 2q6nD1 PRO 261 HB2 0.09 -0.07 -0.04 -0.04 2.28 2.22 2q6nD1 PRO 261 HB3 0.06 0.01 0.00 -0.04 2.02 2.04 2q6nD1 PRO 261 HG2 -0.01 0.04 0.01 -0.04 2.03 2.03 2q6nD1 PRO 261 HG3 0.04 0.04 0.03 -0.04 2.03 2.10 2q6nD1 PRO 261 HD2 -0.01 0.11 0.19 -0.04 3.68 3.93 2q6nD1 PRO 261 HD3 0.01 0.30 -0.02 -0.04 3.65 3.90 2q6nD1 ARG 262 H 0.07 -0.05 0.18 -0.55 8.46 8.12 2q6nD1 ARG 262 HA -0.06 0.27 0.92 -0.75 4.34 4.71 2q6nD1 ARG 262 HB2 0.10 -0.10 0.11 -0.04 1.90 1.97 2q6nD1 ARG 262 HB3 0.04 0.04 0.01 -0.04 1.80 1.85 2q6nD1 ARG 262 HG2 -0.02 0.04 -0.01 -0.04 1.67 1.64 2q6nD1 ARG 262 HG3 0.00 0.04 -0.04 -0.04 1.67 1.63 2q6nD1 ARG 262 HD2 -0.02 0.00 0.00 -0.04 3.22 3.16 2q6nD1 ARG 262 HD3 -0.02 0.03 0.02 -0.04 3.22 3.21 2q6nD1 ASP 263 H 0.20 -0.08 0.11 -0.55 8.40 8.09 2q6nD1 ASP 263 HA 0.63 0.35 0.66 -0.75 4.63 5.52 2q6nD1 ASP 263 HB2 0.25 -0.14 -0.29 -0.04 2.71 2.49 2q6nD1 ASP 263 HB3 0.26 0.15 -0.46 -0.04 2.70 2.61 2q6nD1 PHE 264 H 0.30 0.32 0.13 -0.55 8.34 8.54 2q6nD1 PHE 264 HA 0.07 0.09 0.44 -0.75 4.62 4.46 2q6nD1 PHE 264 HB2 -0.11 0.23 0.25 -0.04 3.15 3.47 2q6nD1 PHE 264 HB3 -0.10 0.01 0.28 -0.04 3.06 3.21 2q6nD1 PHE 264 HD2 -0.12 0.05 -0.13 -0.04 7.28 7.03 2q6nD1 PHE 264 HE2 -0.04 -0.01 -0.04 -0.04 7.38 7.25 2q6nD1 PHE 264 HZ 0.28 -0.05 -0.06 -0.04 7.32 7.44 2q6nD1 ILE 265 H 0.16 0.39 -0.00 -0.55 8.25 8.25 2q6nD1 ILE 265 HA 0.10 0.05 0.44 -0.75 4.18 4.01 2q6nD1 ILE 265 HB -0.14 0.03 0.08 -0.04 1.89 1.81 2q6nD1 ILE 265 HG12 -0.02 -0.05 0.01 -0.04 1.49 1.38 2q6nD1 ILE 265 HG13 -0.13 0.15 0.07 -0.04 1.21 1.26 2q6nD1 ILE 265 HG23 0.01 0.00 -0.03 -0.04 0.93 0.87 2q6nD1 ILE 265 HD13 -0.12 0.01 -0.06 -0.04 0.88 0.68 2q6nD1 ASP 266 H 0.19 0.06 -0.44 -0.55 8.40 7.67 2q6nD1 ASP 266 HA 0.16 0.13 0.42 -0.75 4.63 4.58 2q6nD1 ASP 266 HB2 0.18 0.10 0.23 -0.04 2.71 3.18 2q6nD1 ASP 266 HB3 0.12 0.08 0.05 -0.04 2.70 2.91 2q6nD1 VAL 267 H 0.17 0.51 0.06 -0.55 8.24 8.42 2q6nD1 VAL 267 HA 0.10 0.03 0.33 -0.75 4.13 3.84 2q6nD1 VAL 267 HB 0.11 0.04 0.07 -0.04 2.12 2.30 2q6nD1 VAL 267 HG13 0.17 0.01 -0.10 -0.04 0.97 1.00 2q6nD1 VAL 267 HG23 0.20 0.06 0.01 -0.04 0.95 1.18 2q6nD1 TYR 268 H 0.17 0.44 -0.47 -0.55 8.29 7.88 2q6nD1 TYR 268 HA -0.16 0.01 0.35 -0.75 4.56 4.00 2q6nD1 TYR 268 HB2 -0.26 0.15 0.10 -0.04 3.06 3.02 2q6nD1 TYR 268 HB3 -0.02 0.08 0.10 -0.04 2.98 3.10 2q6nD1 TYR 268 HD2 -0.12 0.07 -0.19 -0.04 7.15 6.87 2q6nD1 TYR 268 HE2 -0.03 -0.07 -0.13 -0.04 6.85 6.57 2q6nD1 LEU 269 H 0.19 0.59 -0.06 -0.55 8.37 8.55 2q6nD1 LEU 269 HA 0.18 -0.05 0.46 -0.75 4.35 4.19 2q6nD1 LEU 269 HB2 0.13 0.16 0.30 -0.04 1.64 2.19 2q6nD1 LEU 269 HB3 0.10 -0.05 0.01 -0.04 1.64 1.66 2q6nD1 LEU 269 HG 0.17 0.04 0.09 -0.04 1.64 1.90 2q6nD1 LEU 269 HD13 0.13 -0.01 -0.06 -0.04 0.93 0.96 2q6nD1 LEU 269 HD23 0.14 -0.03 0.04 -0.04 0.89 1.01 2q6nD1 LEU 270 H 0.07 0.71 -0.09 -0.55 8.37 8.51 2q6nD1 LEU 270 HA 0.02 0.03 0.48 -0.75 4.35 4.12 2q6nD1 LEU 270 HB2 0.03 0.09 0.12 -0.04 1.64 1.85 2q6nD1 LEU 270 HB3 0.01 -0.00 0.01 -0.04 1.64 1.61 2q6nD1 LEU 270 HG 0.06 -0.00 -0.10 -0.04 1.64 1.55 2q6nD1 LEU 270 HD13 0.04 0.00 -0.06 -0.04 0.93 0.87 2q6nD1 LEU 270 HD23 0.03 -0.02 -0.00 -0.04 0.89 0.86 2q6nD1 ARG 271 H -0.06 0.79 -0.06 -0.55 8.46 8.58 2q6nD1 ARG 271 HA -0.14 0.04 0.61 -0.75 4.34 4.10 2q6nD1 ARG 271 HB2 -0.13 0.02 0.10 -0.04 1.90 1.84 2q6nD1 ARG 271 HB3 -0.41 0.04 0.09 -0.04 1.80 1.48 2q6nD1 ARG 271 HG2 -0.61 -0.04 0.18 -0.04 1.67 1.16 2q6nD1 ARG 271 HG3 -0.28 -0.01 0.08 -0.04 1.67 1.42 2q6nD1 ARG 271 HD2 -0.17 0.03 0.01 -0.04 3.22 3.04 2q6nD1 ARG 271 HD3 -0.82 -0.03 0.00 -0.04 3.22 2.33 2q6nD1 MET 272 H -0.05 0.18 -0.81 -0.55 8.47 7.24 2q6nD1 MET 272 HA -0.05 0.23 0.81 -0.75 4.52 4.75 2q6nD1 MET 272 HB2 0.04 0.21 0.09 -0.04 2.15 2.44 2q6nD1 MET 272 HB3 0.10 0.09 0.24 -0.04 2.03 2.42 2q6nD1 MET 272 HG2 0.21 -0.03 -0.02 -0.04 2.63 2.75 2q6nD1 MET 272 HG3 0.31 0.34 0.19 -0.04 2.56 3.37 2q6nD1 MET 272 HE3 0.11 0.02 0.01 -0.04 2.10 2.20 2q6nD1 GLU 273 H 0.01 0.46 0.07 -0.55 8.60 8.60 2q6nD1 GLU 273 HA 0.04 0.03 0.50 -0.75 4.29 4.11 2q6nD1 GLU 273 HB2 0.03 -0.02 0.16 -0.04 2.09 2.21 2q6nD1 GLU 273 HB3 0.01 0.17 0.25 -0.04 1.99 2.38 2q6nD1 GLU 273 HG2 0.01 -0.01 0.01 -0.04 2.34 2.31 2q6nD1 GLU 273 HG3 0.01 -0.00 -0.23 -0.04 2.34 2.07 2q6nD1 LYS 274 H -0.04 0.20 -0.30 -0.55 8.42 7.72 2q6nD1 LYS 274 HA -0.02 0.07 0.50 -0.75 4.32 4.12 2q6nD1 LYS 274 HB2 -0.06 0.12 0.14 -0.04 1.87 2.03 2q6nD1 LYS 274 HB3 -0.11 0.04 0.01 -0.04 1.79 1.68 2q6nD1 LYS 274 HG2 -0.07 -0.02 0.03 -0.04 1.46 1.36 2q6nD1 LYS 274 HG3 -0.05 -0.02 0.08 -0.04 1.46 1.43 2q6nD1 LYS 274 HD2 -0.08 0.01 0.00 -0.04 1.69 1.59 2q6nD1 LYS 274 HD3 -0.12 0.01 -0.02 -0.04 1.68 1.51 2q6nD1 LYS 274 HE2 -0.04 -0.01 0.01 -0.04 2.99 2.91 2q6nD1 LYS 274 HE3 -0.06 -0.01 -0.00 -0.04 2.99 2.88 2q6nD1 ASP 275 H -0.01 0.27 -0.75 -0.55 8.40 7.36 2q6nD1 ASP 275 HA -0.04 0.17 0.84 -0.75 4.63 4.85 2q6nD1 ASP 275 HB2 -0.19 0.16 0.11 -0.04 2.71 2.74 2q6nD1 ASP 275 HB3 -0.17 -0.09 0.16 -0.04 2.70 2.56 2q6nD1 LYS 276 H 0.07 0.26 -0.39 -0.55 8.42 7.81 2q6nD1 LYS 276 HA 0.26 0.14 0.58 -0.75 4.32 4.55 2q6nD1 LYS 276 HB2 0.03 -0.05 -0.01 -0.04 1.87 1.80 2q6nD1 LYS 276 HB3 0.04 0.02 0.09 -0.04 1.79 1.90 2q6nD1 LYS 276 HG2 0.02 -0.06 0.07 -0.04 1.46 1.46 2q6nD1 LYS 276 HG3 0.04 0.48 0.10 -0.04 1.46 2.04 2q6nD1 LYS 276 HD2 0.03 -0.66 0.07 -0.04 1.69 1.09 2q6nD1 LYS 276 HD3 0.02 -0.04 -0.08 -0.04 1.68 1.54 2q6nD1 LYS 276 HE2 0.01 -0.04 0.04 -0.04 2.99 2.96 2q6nD1 LYS 276 HE3 0.01 0.17 0.09 -0.04 2.99 3.22 2q6nD1 SER 277 H 0.03 0.16 -0.16 -0.55 8.46 7.95 2q6nD1 SER 277 HA 0.03 0.09 0.47 -0.75 4.49 4.33 2q6nD1 SER 277 HB2 0.01 0.05 0.11 -0.04 3.95 4.08 2q6nD1 SER 277 HB3 0.01 -0.01 0.18 -0.04 3.93 4.07 2q6nD1 ASP 278 H 0.08 0.48 -1.13 -0.55 8.40 7.28 2q6nD1 ASP 278 HA 0.02 0.09 0.41 -0.75 4.63 4.40 2q6nD1 ASP 278 HB2 -0.00 0.21 -0.19 -0.04 2.71 2.68 2q6nD1 ASP 278 HB3 -0.02 0.05 -0.12 -0.04 2.70 2.57 2q6nD1 PRO 279 HA 0.12 0.16 0.53 -0.51 4.44 4.74 2q6nD1 PRO 279 HB2 0.05 0.02 0.20 -0.04 2.28 2.51 2q6nD1 PRO 279 HB3 0.06 0.04 0.12 -0.04 2.02 2.21 2q6nD1 PRO 279 HG2 0.03 0.03 -0.08 -0.04 2.03 1.97 2q6nD1 PRO 279 HG3 0.03 0.03 0.03 -0.04 2.03 2.09 2q6nD1 PRO 279 HD2 0.03 0.11 0.08 -0.04 3.68 3.86 2q6nD1 PRO 279 HD3 0.04 0.15 0.04 -0.04 3.65 3.84 2q6nD1 SER 280 H 0.01 0.17 -1.01 -0.55 8.46 7.08 2q6nD1 SER 280 HA 0.02 0.17 0.64 -0.75 4.49 4.57 2q6nD1 SER 280 HB2 0.01 -0.02 0.11 -0.04 3.95 4.01 2q6nD1 SER 280 HB3 0.02 0.02 -0.16 -0.04 3.93 3.76 2q6nD1 SER 281 H -0.05 0.38 0.03 -0.55 8.46 8.28 2q6nD1 SER 281 HA -0.02 0.06 0.76 -0.75 4.49 4.53 2q6nD1 SER 281 HB2 -0.12 -0.00 0.12 -0.04 3.95 3.90 2q6nD1 SER 281 HB3 -0.42 0.22 0.21 -0.04 3.93 3.90 2q6nD1 GLU 282 H 0.01 0.17 0.13 -0.55 8.60 8.37 2q6nD1 GLU 282 HA -0.04 0.10 0.35 -0.75 4.29 3.95 2q6nD1 GLU 282 HB2 -0.40 -0.01 0.10 -0.04 2.09 1.73 2q6nD1 GLU 282 HB3 -0.20 -0.05 0.08 -0.04 1.99 1.78 2q6nD1 GLU 282 HG2 -0.03 0.06 0.09 -0.04 2.34 2.42 2q6nD1 GLU 282 HG3 -0.09 0.03 0.02 -0.04 2.34 2.25 2q6nD1 PHE 283 H 0.21 0.09 -0.20 -0.55 8.34 7.89 2q6nD1 PHE 283 HA -0.16 -0.07 0.32 -0.75 4.62 3.96 2q6nD1 PHE 283 HB2 -0.41 0.12 0.19 -0.04 3.15 3.01 2q6nD1 PHE 283 HB3 -0.82 0.04 0.09 -0.04 3.06 2.33 2q6nD1 PHE 283 HD2 -0.84 -0.04 0.02 -0.04 7.28 6.39 2q6nD1 PHE 283 HE2 -0.78 0.00 -0.01 -0.04 7.38 6.55 2q6nD1 PHE 283 HZ -0.13 0.05 -0.10 -0.04 7.32 7.10 2q6nD1 HIS 284 H 0.18 0.56 0.27 -0.55 8.41 8.87 2q6nD1 HIS 284 HA 0.16 0.15 0.87 -0.75 4.63 5.05 2q6nD1 HIS 284 HB2 0.10 0.11 0.02 -0.04 3.26 3.45 2q6nD1 HIS 284 HB3 0.11 -0.08 0.03 -0.04 3.20 3.21 2q6nD1 HIS 284 HD2 0.05 -0.07 0.01 -0.04 6.97 6.91 2q6nD1 HIS 284 HE1 0.01 -0.00 -0.43 -0.04 7.75 7.28 2q6nD1 HIS 285 H 0.38 0.25 0.05 -0.55 8.41 8.55 2q6nD1 HIS 285 HA 0.13 -0.00 0.37 -0.75 4.63 4.37 2q6nD1 HIS 285 HB2 0.06 0.06 0.02 -0.04 3.26 3.37 2q6nD1 HIS 285 HB3 0.06 0.02 0.00 -0.04 3.20 3.24 2q6nD1 HIS 285 HD2 0.01 0.03 -0.09 -0.04 6.97 6.87 2q6nD1 HIS 285 HE1 0.03 0.03 -0.03 -0.04 7.75 7.73 2q6nD1 GLN 286 H 0.18 0.35 0.45 -0.55 8.47 8.90 2q6nD1 GLN 286 HA -0.07 0.02 0.41 -0.75 4.36 3.97 2q6nD1 GLN 286 HB2 0.17 0.15 0.26 -0.04 2.15 2.69 2q6nD1 GLN 286 HB3 0.03 -0.02 0.02 -0.04 2.02 2.00 2q6nD1 GLN 286 HG2 0.08 -0.01 0.14 -0.04 2.40 2.57 2q6nD1 GLN 286 HG3 0.09 0.03 0.08 -0.04 2.39 2.55 2q6nD1 GLN 286 HE21 -0.26 0.02 -0.00 -0.04 6.97 6.68 2q6nD1 GLN 286 HE22 -0.16 0.02 0.01 -0.04 7.69 7.51 2q6nD1 ASN 287 H 0.15 0.20 -0.36 -0.55 8.53 7.98 2q6nD1 ASN 287 HA 0.13 0.06 0.49 -0.75 4.76 4.69 2q6nD1 ASN 287 HB2 0.19 0.01 -0.00 -0.04 2.88 3.03 2q6nD1 ASN 287 HB3 0.10 -0.09 -0.06 -0.04 2.79 2.70 2q6nD1 ASN 287 HD21 0.04 -0.03 0.08 -0.04 7.03 7.08 2q6nD1 ASN 287 HD22 0.02 0.38 0.07 -0.04 7.74 8.17 2q6nD1 LEU 288 H 0.07 0.04 -0.24 -0.55 8.37 7.70 2q6nD1 LEU 288 HA -0.78 -0.01 0.27 -0.75 4.35 3.08 2q6nD1 LEU 288 HB2 -0.18 -0.04 0.06 -0.04 1.64 1.43 2q6nD1 LEU 288 HB3 -0.15 0.10 0.14 -0.04 1.64 1.68 2q6nD1 LEU 288 HG -0.13 0.04 -0.27 -0.04 1.64 1.25 2q6nD1 LEU 288 HD13 -0.51 -0.02 -0.00 -0.04 0.93 0.36 2q6nD1 LEU 288 HD23 0.13 0.01 -0.01 -0.04 0.89 0.98 2q6nD1 ILE 289 H -0.24 0.38 -0.23 -0.55 8.25 7.61 2q6nD1 ILE 289 HA -0.04 0.05 0.39 -0.75 4.18 3.82 2q6nD1 ILE 289 HB -0.18 0.10 0.05 -0.04 1.89 1.82 2q6nD1 ILE 289 HG12 -0.47 0.00 -0.02 -0.04 1.49 0.96 2q6nD1 ILE 289 HG13 -0.18 0.01 -0.04 -0.04 1.21 0.96 2q6nD1 ILE 289 HG23 -0.04 -0.01 -0.13 -0.04 0.93 0.72 2q6nD1 ILE 289 HD13 0.02 -0.02 -0.22 -0.04 0.88 0.62 2q6nD1 LEU 290 H -0.05 0.34 -0.03 -0.55 8.37 8.09 2q6nD1 LEU 290 HA -0.02 0.04 0.46 -0.75 4.35 4.07 2q6nD1 LEU 290 HB2 0.14 -0.03 0.08 -0.04 1.64 1.78 2q6nD1 LEU 290 HB3 0.27 0.05 0.03 -0.04 1.64 1.95 2q6nD1 LEU 290 HG -0.08 0.04 0.14 -0.04 1.64 1.70 2q6nD1 LEU 290 HD13 0.02 0.01 0.08 -0.04 0.93 1.00 2q6nD1 LEU 290 HD23 -0.28 -0.01 -0.03 -0.04 0.89 0.53 2q6nD1 THR 291 H 0.05 0.96 -0.12 -0.55 8.28 8.62 2q6nD1 THR 291 HA 0.13 -0.12 0.60 -0.75 4.39 4.25 2q6nD1 THR 291 HB 0.07 0.17 -0.01 -0.04 4.32 4.50 2q6nD1 THR 291 HG23 0.15 -0.01 -0.11 -0.04 1.22 1.21 2q6nD1 VAL 292 H 0.00 0.63 -0.06 -0.55 8.24 8.27 2q6nD1 VAL 292 HA -0.18 -0.03 0.39 -0.75 4.13 3.56 2q6nD1 VAL 292 HB 0.02 0.16 0.18 -0.04 2.12 2.44 2q6nD1 VAL 292 HG13 -0.13 -0.02 -0.09 -0.04 0.97 0.69 2q6nD1 VAL 292 HG23 -0.06 0.04 0.05 -0.04 0.95 0.94 2q6nD1 LEU 293 H 0.11 0.50 -0.31 -0.55 8.37 8.13 2q6nD1 LEU 293 HA 0.33 0.02 0.38 -0.75 4.35 4.33 2q6nD1 LEU 293 HB2 0.07 0.04 0.05 -0.04 1.64 1.77 2q6nD1 LEU 293 HB3 0.09 0.11 0.12 -0.04 1.64 1.92 2q6nD1 LEU 293 HG 0.22 -0.04 -0.25 -0.04 1.64 1.54 2q6nD1 LEU 293 HD13 0.11 -0.02 -0.00 -0.04 0.93 0.97 2q6nD1 LEU 293 HD23 -0.38 0.00 -0.06 -0.04 0.89 0.42 2q6nD1 SER 294 H 0.23 0.37 -0.30 -0.55 8.46 8.22 2q6nD1 SER 294 HA 0.34 0.08 0.51 -0.75 4.49 4.66 2q6nD1 SER 294 HB2 0.11 0.11 0.29 -0.04 3.95 4.42 2q6nD1 SER 294 HB3 0.03 -0.03 0.02 -0.04 3.93 3.90 2q6nD1 LEU 295 H 0.01 0.54 0.06 -0.55 8.37 8.44 2q6nD1 LEU 295 HA -0.05 -0.01 0.39 -0.75 4.35 3.92 2q6nD1 LEU 295 HB2 -0.20 0.10 0.08 -0.04 1.64 1.58 2q6nD1 LEU 295 HB3 -0.18 -0.01 0.03 -0.04 1.64 1.43 2q6nD1 LEU 295 HG -0.12 -0.01 0.09 -0.04 1.64 1.56 2q6nD1 LEU 295 HD13 -0.57 0.00 -0.08 -0.04 0.93 0.23 2q6nD1 LEU 295 HD23 -0.15 -0.01 -0.03 -0.04 0.89 0.66 2q6nD1 PHE 296 H 0.20 0.50 -0.38 -0.55 8.34 8.11 2q6nD1 PHE 296 HA -0.04 0.02 0.44 -0.75 4.62 4.29 2q6nD1 PHE 296 HB2 0.09 0.09 0.09 -0.04 3.15 3.38 2q6nD1 PHE 296 HB3 0.21 0.07 0.08 -0.04 3.06 3.37 2q6nD1 PHE 296 HD2 0.25 0.00 0.01 -0.04 7.28 7.50 2q6nD1 PHE 296 HE2 0.06 -0.01 -0.05 -0.04 7.38 7.33 2q6nD1 PHE 296 HZ -0.04 -0.05 -0.06 -0.04 7.32 7.13 2q6nD1 PHE 297 H 0.20 0.43 -0.23 -0.55 8.34 8.19 2q6nD1 PHE 297 HA -1.02 0.06 0.69 -0.75 4.62 3.60 2q6nD1 PHE 297 HB2 0.21 0.00 0.11 -0.04 3.15 3.43 2q6nD1 PHE 297 HB3 0.11 0.14 0.20 -0.04 3.06 3.47 2q6nD1 PHE 297 HD2 0.27 -0.01 0.04 -0.04 7.28 7.54 2q6nD1 PHE 297 HE2 0.29 0.16 0.09 -0.04 7.38 7.87 2q6nD1 PHE 297 HZ 0.44 -0.04 -0.00 -0.04 7.32 7.67 2q6nD1 ALA 298 H -0.07 0.41 -0.11 -0.55 8.40 8.09 2q6nD1 ALA 298 HA -0.40 0.10 0.76 -0.75 4.34 4.04 2q6nD1 ALA 298 HB3 -0.11 0.00 0.03 -0.04 1.41 1.29 2q6nD1 GLY 299 H -0.09 0.49 -0.01 -0.55 8.43 8.27 2q6nD1 GLY 299 HA2 -0.07 -0.01 0.42 -0.51 4.01 3.84 2q6nD1 GLY 299 HA3 -0.03 0.08 0.34 -0.51 4.01 3.89 2q6nD1 THR 300 H -0.20 0.11 -0.49 -0.55 8.28 7.14 2q6nD1 THR 300 HA -0.02 0.13 0.25 -0.75 4.39 4.00 2q6nD1 THR 300 HB -0.59 0.05 0.12 -0.04 4.32 3.85 2q6nD1 THR 300 HG23 0.02 0.03 -0.17 -0.04 1.22 1.06 2q6nD1 GLU 301 H -0.37 0.26 -0.15 -0.55 8.60 7.80 2q6nD1 GLU 301 HA 0.10 0.02 0.33 -0.75 4.29 3.98 2q6nD1 GLU 301 HB2 -0.63 0.32 0.24 -0.04 2.09 1.98 2q6nD1 GLU 301 HB3 -0.76 -0.03 0.10 -0.04 1.99 1.26 2q6nD1 GLU 301 HG2 0.22 -0.09 -0.15 -0.04 2.34 2.28 2q6nD1 GLU 301 HG3 -0.11 0.08 0.04 -0.04 2.34 2.31 2q6nD1 THR 302 H -0.39 0.24 -0.04 -0.55 8.28 7.54 2q6nD1 THR 302 HA -0.31 0.09 0.33 -0.75 4.39 3.75 2q6nD1 THR 302 HB -0.15 0.01 0.06 -0.04 4.32 4.19 2q6nD1 THR 302 HG23 -0.11 0.01 -0.13 -0.04 1.22 0.95 2q6nD1 THR 303 H -0.11 0.26 -0.15 -0.55 8.28 7.73 2q6nD1 THR 303 HA -0.02 0.01 0.31 -0.75 4.39 3.94 2q6nD1 THR 303 HB -0.01 0.18 0.01 -0.04 4.32 4.45 2q6nD1 THR 303 HG23 0.07 -0.01 0.02 -0.04 1.22 1.26 2q6nD1 SER 304 H -0.15 0.27 -0.70 -0.55 8.46 7.33 2q6nD1 SER 304 HA -0.11 0.03 0.51 -0.75 4.49 4.16 2q6nD1 SER 304 HB2 -0.22 0.14 -0.06 -0.04 3.95 3.77 2q6nD1 SER 304 HB3 -0.45 0.27 0.15 -0.04 3.93 3.86 2q6nD1 THR 305 H -0.19 0.65 0.15 -0.55 8.28 8.34 2q6nD1 THR 305 HA 0.06 -0.05 0.37 -0.75 4.39 4.02 2q6nD1 THR 305 HB 0.09 0.04 0.17 -0.04 4.32 4.57 2q6nD1 THR 305 HG23 0.14 -0.00 0.04 -0.04 1.22 1.35 2q6nD1 THR 306 H -0.05 0.19 -1.11 -0.55 8.28 6.77 2q6nD1 THR 306 HA 0.01 0.11 0.59 -0.75 4.39 4.35 2q6nD1 THR 306 HB -0.04 0.20 0.04 -0.04 4.32 4.48 2q6nD1 THR 306 HG23 -0.06 -0.02 -0.16 -0.04 1.22 0.94 2q6nD1 LEU 307 H -0.06 0.41 0.09 -0.55 8.37 8.26 2q6nD1 LEU 307 HA -0.10 0.02 0.44 -0.75 4.35 3.96 2q6nD1 LEU 307 HB2 -0.32 0.16 0.28 -0.04 1.64 1.72 2q6nD1 LEU 307 HB3 -0.68 -0.06 0.02 -0.04 1.64 0.88 2q6nD1 LEU 307 HG -0.08 0.14 0.15 -0.04 1.64 1.81 2q6nD1 LEU 307 HD13 -0.31 -0.01 0.04 -0.04 0.93 0.60 2q6nD1 LEU 307 HD23 0.02 0.00 0.09 -0.04 0.89 0.96 2q6nD1 ARG 308 H 0.11 0.46 -0.13 -0.55 8.46 8.35 2q6nD1 ARG 308 HA 0.55 -0.01 0.26 -0.75 4.34 4.39 2q6nD1 ARG 308 HB2 0.23 0.02 0.07 -0.04 1.90 2.18 2q6nD1 ARG 308 HB3 0.37 0.10 -0.10 -0.04 1.80 2.13 2q6nD1 ARG 308 HG2 0.28 -0.06 -0.14 -0.04 1.67 1.70 2q6nD1 ARG 308 HG3 0.39 0.01 -0.09 -0.04 1.67 1.95 2q6nD1 ARG 308 HD2 0.06 -0.11 -0.06 -0.04 3.22 3.07 2q6nD1 ARG 308 HD3 0.09 -0.03 -0.10 -0.04 3.22 3.13 2q6nD1 TYR 309 H 0.28 0.40 -0.22 -0.55 8.29 8.20 2q6nD1 TYR 309 HA 0.05 0.03 0.26 -0.75 4.56 4.14 2q6nD1 TYR 309 HB2 0.05 0.08 0.14 -0.04 3.06 3.29 2q6nD1 TYR 309 HB3 0.01 0.05 0.06 -0.04 2.98 3.06 2q6nD1 TYR 309 HD2 0.00 -0.03 -0.11 -0.04 7.15 6.97 2q6nD1 TYR 309 HE2 0.00 0.08 -0.09 -0.04 6.85 6.80 2q6nD1 GLY 310 H 0.11 0.46 -0.63 -0.55 8.43 7.82 2q6nD1 GLY 310 HA2 -0.06 -0.02 0.40 -0.51 4.01 3.82 2q6nD1 GLY 310 HA3 -0.10 0.05 0.34 -0.51 4.01 3.78 2q6nD1 PHE 311 H 0.17 0.69 0.07 -0.55 8.34 8.72 2q6nD1 PHE 311 HA 0.12 -0.03 0.41 -0.75 4.62 4.37 2q6nD1 PHE 311 HB2 0.34 0.13 0.06 -0.04 3.15 3.64 2q6nD1 PHE 311 HB3 0.22 -0.06 0.01 -0.04 3.06 3.19 2q6nD1 PHE 311 HD2 0.07 0.03 -0.04 -0.04 7.28 7.30 2q6nD1 PHE 311 HE2 -0.25 -0.01 -0.04 -0.04 7.38 7.03 2q6nD1 PHE 311 HZ -0.22 -0.02 -0.03 -0.04 7.32 7.01 2q6nD1 LEU 312 H -0.05 0.40 -0.88 -0.55 8.37 7.29 2q6nD1 LEU 312 HA -0.39 0.05 0.54 -0.75 4.35 3.81 2q6nD1 LEU 312 HB2 -0.61 0.02 -0.10 -0.04 1.64 0.91 2q6nD1 LEU 312 HB3 -0.48 0.19 -0.00 -0.04 1.64 1.31 2q6nD1 LEU 312 HG -0.37 -0.05 -0.03 -0.04 1.64 1.15 2q6nD1 LEU 312 HD13 -1.01 -0.03 -0.05 -0.04 0.93 -0.20 2q6nD1 LEU 312 HD23 -0.25 0.04 -0.09 -0.04 0.89 0.55 2q6nD1 LEU 313 H -0.20 0.57 -0.11 -0.55 8.37 8.08 2q6nD1 LEU 313 HA -0.19 0.11 0.73 -0.75 4.35 4.25 2q6nD1 LEU 313 HB2 -0.34 0.16 0.17 -0.04 1.64 1.59 2q6nD1 LEU 313 HB3 -0.66 -0.09 0.01 -0.04 1.64 0.86 2q6nD1 LEU 313 HG -0.53 0.20 -0.00 -0.04 1.64 1.27 2q6nD1 LEU 313 HD13 0.00 -0.02 -0.02 -0.04 0.93 0.86 2q6nD1 LEU 313 HD23 -0.26 -0.01 -0.05 -0.04 0.89 0.54 2q6nD1 MET 314 H -0.08 0.40 0.06 -0.55 8.47 8.31 2q6nD1 MET 314 HA -0.06 0.11 0.31 -0.75 4.52 4.13 2q6nD1 MET 314 HB2 0.21 0.04 0.06 -0.04 2.15 2.42 2q6nD1 MET 314 HB3 0.13 -0.03 0.06 -0.04 2.03 2.15 2q6nD1 MET 314 HG2 0.02 0.28 -0.04 -0.04 2.63 2.84 2q6nD1 MET 314 HG3 0.06 -0.03 -0.09 -0.04 2.56 2.46 2q6nD1 MET 314 HE3 -0.27 0.01 -0.18 -0.04 2.10 1.62 2q6nD1 LEU 315 H -0.04 0.02 -1.04 -0.55 8.37 6.76 2q6nD1 LEU 315 HA -0.01 0.09 0.55 -0.75 4.35 4.23 2q6nD1 LEU 315 HB2 -0.09 0.02 -0.01 -0.04 1.64 1.53 2q6nD1 LEU 315 HB3 -0.05 -0.00 -0.08 -0.04 1.64 1.47 2q6nD1 LEU 315 HG 0.06 0.25 -0.06 -0.04 1.64 1.85 2q6nD1 LEU 315 HD13 0.02 -0.02 -0.09 -0.04 0.93 0.80 2q6nD1 LEU 315 HD23 -0.02 -0.01 -0.14 -0.04 0.89 0.68 2q6nD1 LYS 316 H -0.07 0.25 -0.15 -0.55 8.42 7.90 2q6nD1 LYS 316 HA -0.10 -0.09 0.46 -0.75 4.32 3.84 2q6nD1 LYS 316 HB2 -0.05 0.04 0.21 -0.04 1.87 2.02 2q6nD1 LYS 316 HB3 0.15 0.00 0.16 -0.04 1.79 2.06 2q6nD1 LYS 316 HG2 -0.38 -0.11 -0.03 -0.04 1.46 0.90 2q6nD1 LYS 316 HG3 -0.11 0.51 0.29 -0.04 1.46 2.11 2q6nD1 LYS 316 HD2 0.03 0.04 0.03 -0.04 1.69 1.76 2q6nD1 LYS 316 HD3 0.36 -0.07 0.01 -0.04 1.68 1.95 2q6nD1 LYS 316 HE2 0.11 -0.05 0.03 -0.04 2.99 3.03 2q6nD1 LYS 316 HE3 0.04 -0.09 0.02 -0.04 2.99 2.91 2q6nD1 TYR 317 H 0.04 0.83 -0.48 -0.55 8.29 8.13 2q6nD1 TYR 317 HA -0.09 0.14 0.97 -0.75 4.56 4.81 2q6nD1 TYR 317 HB2 -0.48 0.11 0.07 -0.04 3.06 2.72 2q6nD1 TYR 317 HB3 -0.43 -0.18 0.05 -0.04 2.98 2.38 2q6nD1 TYR 317 HD2 -0.08 -0.03 -0.08 -0.04 7.15 6.92 2q6nD1 TYR 317 HE2 0.05 0.01 -0.01 -0.04 6.85 6.87 2q6nD1 PRO 318 HA 0.01 0.24 0.70 -0.51 4.44 4.88 2q6nD1 PRO 318 HB2 0.02 -0.05 0.09 -0.04 2.28 2.30 2q6nD1 PRO 318 HB3 0.00 0.19 0.17 -0.04 2.02 2.34 2q6nD1 PRO 318 HG2 0.04 -0.10 0.11 -0.04 2.03 2.04 2q6nD1 PRO 318 HG3 -0.01 0.05 0.10 -0.04 2.03 2.14 2q6nD1 PRO 318 HD2 -0.06 0.09 0.17 -0.04 3.68 3.85 2q6nD1 PRO 318 HD3 -0.06 0.55 -0.16 -0.04 3.65 3.94 2q6nD1 HIS 319 H 0.08 0.25 -0.04 -0.55 8.41 8.15 2q6nD1 HIS 319 HA 0.05 0.07 0.44 -0.75 4.63 4.44 2q6nD1 HIS 319 HB2 0.06 0.01 0.12 -0.04 3.26 3.41 2q6nD1 HIS 319 HB3 0.04 0.04 0.12 -0.04 3.20 3.35 2q6nD1 HIS 319 HD2 0.05 0.05 0.03 -0.04 6.97 7.06 2q6nD1 HIS 319 HE1 0.25 0.01 -0.10 -0.04 7.75 7.87 2q6nD1 VAL 320 H -0.22 0.22 -0.74 -0.55 8.24 6.96 2q6nD1 VAL 320 HA 0.18 0.10 0.61 -0.75 4.13 4.26 2q6nD1 VAL 320 HB -0.15 0.29 -0.02 -0.04 2.12 2.20 2q6nD1 VAL 320 HG13 0.26 -0.01 -0.05 -0.04 0.97 1.13 2q6nD1 VAL 320 HG23 -0.22 -0.02 -0.09 -0.04 0.95 0.58 2q6nD1 THR 321 H 0.02 0.21 -0.19 -0.55 8.28 7.77 2q6nD1 THR 321 HA 0.09 0.08 0.56 -0.75 4.39 4.36 2q6nD1 THR 321 HB 0.05 0.07 0.25 -0.04 4.32 4.64 2q6nD1 THR 321 HG23 0.08 -0.01 0.06 -0.04 1.22 1.31 2q6nD1 GLU 322 H 0.07 0.48 0.04 -0.55 8.60 8.65 2q6nD1 GLU 322 HA 0.05 0.12 0.47 -0.75 4.29 4.17 2q6nD1 GLU 322 HB2 0.06 0.01 0.09 -0.04 2.09 2.22 2q6nD1 GLU 322 HB3 0.04 -0.01 -0.03 -0.04 1.99 1.95 2q6nD1 GLU 322 HG2 0.04 0.03 0.05 -0.04 2.34 2.41 2q6nD1 GLU 322 HG3 0.05 0.09 0.07 -0.04 2.34 2.51 2q6nD1 ARG 323 H 0.09 0.25 -0.39 -0.55 8.46 7.85 2q6nD1 ARG 323 HA -0.03 0.02 0.35 -0.75 4.34 3.93 2q6nD1 ARG 323 HB2 0.17 0.08 0.10 -0.04 1.90 2.21 2q6nD1 ARG 323 HB3 -0.29 -0.05 -0.05 -0.04 1.80 1.38 2q6nD1 ARG 323 HG2 -0.02 -0.07 0.07 -0.04 1.67 1.61 2q6nD1 ARG 323 HG3 0.13 0.28 0.16 -0.04 1.67 2.20 2q6nD1 ARG 323 HD2 -0.14 -0.01 0.01 -0.04 3.22 3.03 2q6nD1 ARG 323 HD3 -0.55 -0.00 -0.00 -0.04 3.22 2.62 2q6nD1 VAL 324 H 0.17 0.44 -0.35 -0.55 8.24 7.95 2q6nD1 VAL 324 HA 0.20 -0.08 0.42 -0.75 4.13 3.92 2q6nD1 VAL 324 HB 0.13 0.18 0.14 -0.04 2.12 2.52 2q6nD1 VAL 324 HG13 0.16 -0.02 -0.06 -0.04 0.97 1.00 2q6nD1 VAL 324 HG23 0.29 0.10 0.06 -0.04 0.95 1.36 2q6nD1 GLN 325 H 0.07 0.62 -0.15 -0.55 8.47 8.46 2q6nD1 GLN 325 HA 0.03 0.06 0.31 -0.75 4.36 4.01 2q6nD1 GLN 325 HB2 0.04 0.00 0.33 -0.04 2.15 2.48 2q6nD1 GLN 325 HB3 0.03 -0.05 0.05 -0.04 2.02 2.00 2q6nD1 GLN 325 HG2 0.05 0.35 0.04 -0.04 2.40 2.80 2q6nD1 GLN 325 HG3 0.04 -0.15 -0.05 -0.04 2.39 2.20 2q6nD1 GLN 325 HE21 0.04 0.40 0.04 -0.04 6.97 7.42 2q6nD1 GLN 325 HE22 0.04 -0.19 0.04 -0.04 7.69 7.55 2q6nD1 LYS 326 H 0.04 0.41 -0.54 -0.55 8.42 7.78 2q6nD1 LYS 326 HA 0.01 0.09 0.72 -0.75 4.32 4.39 2q6nD1 LYS 326 HB2 0.00 0.10 0.17 -0.04 1.87 2.10 2q6nD1 LYS 326 HB3 0.00 -0.08 0.01 -0.04 1.79 1.68 2q6nD1 LYS 326 HG2 0.01 -0.02 -0.04 -0.04 1.46 1.37 2q6nD1 LYS 326 HG3 0.02 0.17 -0.06 -0.04 1.46 1.55 2q6nD1 LYS 326 HD2 -0.00 -0.02 -0.05 -0.04 1.69 1.57 2q6nD1 LYS 326 HD3 -0.00 -0.03 -0.02 -0.04 1.68 1.58 2q6nD1 LYS 326 HE2 0.01 -0.00 -0.04 -0.04 2.99 2.92 2q6nD1 LYS 326 HE3 0.01 -0.01 -0.07 -0.04 2.99 2.89 2q6nD1 GLU 327 H 0.04 0.60 0.17 -0.55 8.60 8.87 2q6nD1 GLU 327 HA 0.04 0.00 0.37 -0.75 4.29 3.95 2q6nD1 GLU 327 HB2 0.07 0.00 0.17 -0.04 2.09 2.29 2q6nD1 GLU 327 HB3 0.12 0.08 0.16 -0.04 1.99 2.31 2q6nD1 GLU 327 HG2 0.12 0.02 -0.11 -0.04 2.34 2.33 2q6nD1 GLU 327 HG3 0.08 0.06 0.14 -0.04 2.34 2.59 2q6nD1 ILE 328 H 0.05 0.52 -0.56 -0.55 8.25 7.72 2q6nD1 ILE 328 HA 0.05 -0.01 0.49 -0.75 4.18 3.96 2q6nD1 ILE 328 HB 0.02 0.19 -0.02 -0.04 1.89 2.05 2q6nD1 ILE 328 HG12 0.03 -0.14 -0.06 -0.04 1.49 1.28 2q6nD1 ILE 328 HG13 0.06 0.37 -0.00 -0.04 1.21 1.60 2q6nD1 ILE 328 HG23 0.01 0.01 -0.07 -0.04 0.93 0.84 2q6nD1 ILE 328 HD13 -0.00 0.01 -0.13 -0.04 0.88 0.71 2q6nD1 GLU 329 H 0.02 0.42 -0.03 -0.55 8.60 8.45 2q6nD1 GLU 329 HA -0.00 0.09 0.83 -0.75 4.29 4.45 2q6nD1 GLU 329 HB2 -0.01 0.12 0.08 -0.04 2.09 2.25 2q6nD1 GLU 329 HB3 0.00 0.10 0.21 -0.04 1.99 2.25 2q6nD1 GLU 329 HG2 -0.02 -0.01 -0.01 -0.04 2.34 2.27 2q6nD1 GLU 329 HG3 -0.01 -0.02 -0.14 -0.04 2.34 2.13 2q6nD1 GLN 330 H 0.02 0.61 -0.05 -0.55 8.47 8.50 2q6nD1 GLN 330 HA 0.01 0.06 0.53 -0.75 4.36 4.20 2q6nD1 GLN 330 HB2 0.01 -0.02 -0.04 -0.04 2.15 2.06 2q6nD1 GLN 330 HB3 0.02 0.02 0.01 -0.04 2.02 2.03 2q6nD1 GLN 330 HG2 0.01 0.03 0.08 -0.04 2.40 2.48 2q6nD1 GLN 330 HG3 0.01 -0.04 0.06 -0.04 2.39 2.37 2q6nD1 GLN 330 HE21 0.01 -0.04 0.01 -0.04 6.97 6.91 2q6nD1 GLN 330 HE22 0.02 0.02 0.01 -0.04 7.69 7.69 2q6nD1 VAL 331 H 0.03 -0.02 -0.45 -0.55 8.24 7.25 2q6nD1 VAL 331 HA 0.03 0.17 0.92 -0.75 4.13 4.50 2q6nD1 VAL 331 HB 0.07 0.03 0.08 -0.04 2.12 2.26 2q6nD1 VAL 331 HG13 0.05 -0.00 -0.00 -0.04 0.97 0.97 2q6nD1 VAL 331 HG23 0.05 0.03 -0.05 -0.04 0.95 0.94 2q6nD1 ILE 332 H 0.04 0.33 0.09 -0.55 8.25 8.15 2q6nD1 ILE 332 HA 0.04 0.10 0.87 -0.75 4.18 4.44 2q6nD1 ILE 332 HB 0.04 0.31 0.10 -0.04 1.89 2.30 2q6nD1 ILE 332 HG12 0.09 -0.07 -0.13 -0.04 1.49 1.34 2q6nD1 ILE 332 HG13 0.08 -0.01 -0.04 -0.04 1.21 1.20 2q6nD1 ILE 332 HG23 0.05 -0.04 -0.17 -0.04 0.93 0.72 2q6nD1 ILE 332 HD13 0.11 -0.04 -0.04 -0.04 0.88 0.86 2q6nD1 GLY 333 H 0.01 0.00 0.23 -0.55 8.43 8.12 2q6nD1 GLY 333 HA2 -0.03 0.13 0.44 -0.51 4.01 4.04 2q6nD1 GLY 333 HA3 -0.03 -0.03 0.53 -0.51 4.01 3.97 2q6nD1 SER 334 H -0.10 -0.01 0.20 -0.55 8.46 8.01 2q6nD1 SER 334 HA 0.01 0.25 0.70 -0.75 4.49 4.70 2q6nD1 SER 334 HB2 0.02 0.04 0.15 -0.04 3.95 4.12 2q6nD1 SER 334 HB3 -0.03 0.08 -0.11 -0.04 3.93 3.84 2q6nD1 HIS 335 H 0.05 0.11 0.08 -0.55 8.41 8.10 2q6nD1 HIS 335 HA -0.00 0.20 0.95 -0.75 4.63 5.03 2q6nD1 HIS 335 HB2 0.01 -0.01 0.21 -0.04 3.26 3.43 2q6nD1 HIS 335 HB3 0.00 -0.01 0.19 -0.04 3.20 3.34 2q6nD1 HIS 335 HD2 -0.00 0.31 -0.39 -0.04 6.97 6.83 2q6nD1 HIS 335 HE1 0.00 -0.03 -0.00 -0.04 7.75 7.68 2q6nD1 ARG 336 H 0.07 0.26 -0.26 -0.55 8.46 7.99 2q6nD1 ARG 336 HA 0.04 -0.03 0.29 -0.75 4.34 3.88 2q6nD1 ARG 336 HB2 0.04 -0.06 0.16 -0.04 1.90 2.00 2q6nD1 ARG 336 HB3 0.06 0.39 0.70 -0.04 1.80 2.91 2q6nD1 ARG 336 HG2 0.05 -0.02 -0.39 -0.04 1.67 1.28 2q6nD1 ARG 336 HG3 0.04 0.07 -0.43 -0.04 1.67 1.32 2q6nD1 ARG 336 HD2 0.04 -0.09 -0.01 -0.04 3.22 3.12 2q6nD1 ARG 336 HD3 0.04 0.01 -0.01 -0.04 3.22 3.22 2q6nD1 PRO 337 HA 0.03 0.19 0.59 -0.51 4.44 4.73 2q6nD1 PRO 337 HB2 0.03 0.07 0.03 -0.04 2.28 2.36 2q6nD1 PRO 337 HB3 0.03 0.00 0.08 -0.04 2.02 2.09 2q6nD1 PRO 337 HG2 0.03 0.00 0.01 -0.04 2.03 2.03 2q6nD1 PRO 337 HG3 0.03 0.00 0.05 -0.04 2.03 2.06 2q6nD1 PRO 337 HD2 0.03 0.08 0.19 -0.04 3.68 3.94 2q6nD1 PRO 337 HD3 0.02 0.10 0.13 -0.04 3.65 3.86 2q6nD1 PRO 338 HA 0.07 0.03 0.41 -0.51 4.44 4.44 2q6nD1 PRO 338 HB2 -0.03 -0.05 0.07 -0.04 2.28 2.23 2q6nD1 PRO 338 HB3 -0.03 0.03 0.00 -0.04 2.02 1.98 2q6nD1 PRO 338 HG2 -0.05 0.01 -0.29 -0.04 2.03 1.65 2q6nD1 PRO 338 HG3 -0.01 0.14 -0.06 -0.04 2.03 2.06 2q6nD1 PRO 338 HD2 0.01 0.03 0.21 -0.04 3.68 3.89 2q6nD1 PRO 338 HD3 0.02 0.22 0.21 -0.04 3.65 4.05 2q6nD1 ALA 339 H 0.13 0.12 0.17 -0.55 8.40 8.27 2q6nD1 ALA 339 HA 0.08 0.20 0.79 -0.75 4.34 4.65 2q6nD1 ALA 339 HB3 0.06 0.00 0.07 -0.04 1.41 1.50 2q6nD1 LEU 340 H 0.04 0.15 0.16 -0.55 8.37 8.18 2q6nD1 LEU 340 HA -0.01 0.20 0.65 -0.75 4.35 4.43 2q6nD1 LEU 340 HB2 0.02 0.02 0.10 -0.04 1.64 1.74 2q6nD1 LEU 340 HB3 -0.01 -0.01 0.10 -0.04 1.64 1.68 2q6nD1 LEU 340 HG -0.09 0.02 -0.09 -0.04 1.64 1.43 2q6nD1 LEU 340 HD13 -0.08 0.01 0.06 -0.04 0.93 0.89 2q6nD1 LEU 340 HD23 -0.02 0.00 -0.03 -0.04 0.89 0.80 2q6nD1 ASP 341 H -0.00 0.11 0.01 -0.55 8.40 7.96 2q6nD1 ASP 341 HA -0.06 0.15 0.49 -0.75 4.63 4.45 2q6nD1 ASP 341 HB2 -0.01 0.06 0.14 -0.04 2.71 2.86 2q6nD1 ASP 341 HB3 -0.01 0.01 0.09 -0.04 2.70 2.74 2q6nD1 ASP 342 H 0.00 0.12 -0.88 -0.55 8.40 7.09 2q6nD1 ASP 342 HA 0.03 0.15 0.53 -0.75 4.63 4.59 2q6nD1 ASP 342 HB2 0.25 0.15 -0.06 -0.04 2.71 3.01 2q6nD1 ASP 342 HB3 0.15 0.09 -0.09 -0.04 2.70 2.80 2q6nD1 ARG 343 H -0.32 0.27 -0.18 -0.55 8.46 7.68 2q6nD1 ARG 343 HA -0.31 0.06 0.26 -0.75 4.34 3.59 2q6nD1 ARG 343 HB2 -1.50 -0.02 0.13 -0.04 1.90 0.47 2q6nD1 ARG 343 HB3 -0.44 0.13 0.11 -0.04 1.80 1.56 2q6nD1 ARG 343 HG2 -0.21 0.00 -0.24 -0.04 1.67 1.18 2q6nD1 ARG 343 HG3 -0.28 0.00 0.07 -0.04 1.67 1.42 2q6nD1 ARG 343 HD2 -0.10 0.00 -0.01 -0.04 3.22 3.07 2q6nD1 ARG 343 HD3 -0.33 -0.01 0.03 -0.04 3.22 2.87 2q6nD1 ALA 344 H -0.09 0.09 -0.72 -0.55 8.40 7.13 2q6nD1 ALA 344 HA -0.05 0.09 0.49 -0.75 4.34 4.13 2q6nD1 ALA 344 HB3 -0.03 0.01 0.03 -0.04 1.41 1.38 2q6nD1 LYS 345 H -0.00 0.15 -0.08 -0.55 8.42 7.93 2q6nD1 LYS 345 HA 0.02 0.02 0.42 -0.75 4.32 4.03 2q6nD1 LYS 345 HB2 0.04 0.05 0.16 -0.04 1.87 2.09 2q6nD1 LYS 345 HB3 0.04 0.00 0.22 -0.04 1.79 2.01 2q6nD1 LYS 345 HG2 0.02 -0.02 0.06 -0.04 1.46 1.48 2q6nD1 LYS 345 HG3 0.01 -0.05 0.08 -0.04 1.46 1.47 2q6nD1 LYS 345 HD2 0.02 -0.02 0.05 -0.04 1.69 1.70 2q6nD1 LYS 345 HD3 0.03 0.06 0.06 -0.04 1.68 1.78 2q6nD1 LYS 345 HE2 0.02 -0.01 0.02 -0.04 2.99 2.97 2q6nD1 LYS 345 HE3 0.01 -0.01 0.03 -0.04 2.99 2.99 2q6nD1 MET 346 H 0.03 0.20 -1.51 -0.55 8.47 6.64 2q6nD1 MET 346 HA 0.09 0.13 0.70 -0.75 4.52 4.69 2q6nD1 MET 346 HB2 0.19 -0.01 -0.03 -0.04 2.15 2.25 2q6nD1 MET 346 HB3 0.18 -0.19 0.00 -0.04 2.03 1.99 2q6nD1 MET 346 HG2 0.12 0.14 -0.12 -0.04 2.63 2.73 2q6nD1 MET 346 HG3 0.12 0.07 -0.73 -0.04 2.56 1.98 2q6nD1 MET 346 HE3 0.12 0.02 -0.22 -0.04 2.10 1.98 2q6nD1 PRO 347 HA -0.00 0.12 0.62 -0.51 4.44 4.67 2q6nD1 PRO 347 HB2 0.05 0.06 -0.01 -0.04 2.28 2.34 2q6nD1 PRO 347 HB3 0.03 -0.10 0.24 -0.04 2.02 2.15 2q6nD1 PRO 347 HG2 0.10 -0.13 0.18 -0.04 2.03 2.14 2q6nD1 PRO 347 HG3 0.05 0.17 0.17 -0.04 2.03 2.38 2q6nD1 PRO 347 HD2 0.07 0.15 0.10 -0.04 3.68 3.96 2q6nD1 PRO 347 HD3 0.04 0.22 0.02 -0.04 3.65 3.90 2q6nD1 TYR 348 H 0.20 0.19 -0.01 -0.55 8.29 8.11 2q6nD1 TYR 348 HA 0.02 0.13 0.34 -0.75 4.56 4.30 2q6nD1 TYR 348 HB2 0.04 0.05 0.09 -0.04 3.06 3.20 2q6nD1 TYR 348 HB3 0.06 -0.03 0.02 -0.04 2.98 3.00 2q6nD1 TYR 348 HD2 0.06 0.01 -0.16 -0.04 7.15 7.02 2q6nD1 TYR 348 HE2 0.10 0.04 -0.05 -0.04 6.85 6.89 2q6nD1 THR 349 H 0.20 0.12 -0.20 -0.55 8.28 7.85 2q6nD1 THR 349 HA 0.12 0.07 0.34 -0.75 4.39 4.17 2q6nD1 THR 349 HB 0.24 0.09 0.01 -0.04 4.32 4.62 2q6nD1 THR 349 HG23 0.19 0.01 -0.15 -0.04 1.22 1.23 2q6nD1 ASP 350 H 0.06 0.40 -0.25 -0.55 8.40 8.05 2q6nD1 ASP 350 HA 0.01 -0.04 0.41 -0.75 4.63 4.26 2q6nD1 ASP 350 HB2 -0.05 0.24 0.23 -0.04 2.71 3.09 2q6nD1 ASP 350 HB3 -0.15 0.11 0.19 -0.04 2.70 2.81 2q6nD1 ALA 351 H -0.16 0.60 -0.09 -0.55 8.40 8.20 2q6nD1 ALA 351 HA -0.37 -0.04 0.47 -0.75 4.34 3.65 2q6nD1 ALA 351 HB3 -0.13 0.08 0.12 -0.04 1.41 1.43 2q6nD1 VAL 352 H -0.26 0.60 -0.18 -0.55 8.24 7.85 2q6nD1 VAL 352 HA -0.30 -0.00 0.43 -0.75 4.13 3.50 2q6nD1 VAL 352 HB -0.08 0.14 0.18 -0.04 2.12 2.32 2q6nD1 VAL 352 HG13 0.24 -0.02 -0.13 -0.04 0.97 1.02 2q6nD1 VAL 352 HG23 -0.39 0.10 -0.01 -0.04 0.95 0.61 2q6nD1 ILE 353 H -0.17 0.63 -0.04 -0.55 8.25 8.12 2q6nD1 ILE 353 HA -0.36 0.01 0.40 -0.75 4.18 3.48 2q6nD1 ILE 353 HB -0.01 0.12 0.19 -0.04 1.89 2.15 2q6nD1 ILE 353 HG12 -0.64 -0.03 -0.03 -0.04 1.49 0.75 2q6nD1 ILE 353 HG13 -0.16 0.27 0.04 -0.04 1.21 1.32 2q6nD1 ILE 353 HG23 -0.09 -0.03 -0.16 -0.04 0.93 0.61 2q6nD1 ILE 353 HD13 0.15 -0.02 -0.13 -0.04 0.88 0.83 2q6nD1 HIS 354 H -0.11 0.72 0.01 -0.55 8.41 8.48 2q6nD1 HIS 354 HA -0.41 -0.06 0.34 -0.75 4.63 3.75 2q6nD1 HIS 354 HB2 -1.01 0.15 0.18 -0.04 3.26 2.54 2q6nD1 HIS 354 HB3 -2.34 -0.03 -0.02 -0.04 3.20 0.76 2q6nD1 HIS 354 HD2 -0.86 -0.03 -0.01 -0.04 6.97 6.02 2q6nD1 HIS 354 HE1 -0.04 -0.05 0.01 -0.04 7.75 7.63 2q6nD1 GLU 355 H -0.38 0.41 -0.59 -0.55 8.60 7.50 2q6nD1 GLU 355 HA -0.20 0.03 0.44 -0.75 4.29 3.81 2q6nD1 GLU 355 HB2 -0.39 0.19 0.05 -0.04 2.09 1.90 2q6nD1 GLU 355 HB3 -0.49 0.16 0.10 -0.04 1.99 1.72 2q6nD1 GLU 355 HG2 -1.28 -0.14 -0.18 -0.04 2.34 0.70 2q6nD1 GLU 355 HG3 -0.42 -0.03 -0.10 -0.04 2.34 1.74 2q6nD1 ILE 356 H -0.11 0.50 -0.05 -0.55 8.25 8.05 2q6nD1 ILE 356 HA 0.15 0.03 0.41 -0.75 4.18 4.01 2q6nD1 ILE 356 HB -0.15 0.12 0.24 -0.04 1.89 2.07 2q6nD1 ILE 356 HG12 -0.01 -0.02 0.06 -0.04 1.49 1.47 2q6nD1 ILE 356 HG13 0.01 0.28 0.09 -0.04 1.21 1.55 2q6nD1 ILE 356 HG23 0.04 -0.02 -0.21 -0.04 0.93 0.70 2q6nD1 ILE 356 HD13 -0.44 -0.05 -0.01 -0.04 0.88 0.34 2q6nD1 GLN 357 H -0.09 0.61 -0.07 -0.55 8.47 8.38 2q6nD1 GLN 357 HA -0.09 -0.04 0.37 -0.75 4.36 3.85 2q6nD1 GLN 357 HB2 -0.10 0.02 0.04 -0.04 2.15 2.07 2q6nD1 GLN 357 HB3 -0.00 0.15 0.02 -0.04 2.02 2.15 2q6nD1 GLN 357 HG2 -0.31 -0.03 -0.03 -0.04 2.40 1.99 2q6nD1 GLN 357 HG3 -0.19 -0.06 0.06 -0.04 2.39 2.16 2q6nD1 GLN 357 HE21 0.03 -0.03 -0.09 -0.04 6.97 6.83 2q6nD1 GLN 357 HE22 -0.18 -0.02 -0.07 -0.04 7.69 7.38 2q6nD1 ARG 358 H -0.01 0.28 -0.58 -0.55 8.46 7.59 2q6nD1 ARG 358 HA 0.05 -0.01 0.63 -0.75 4.34 4.25 2q6nD1 ARG 358 HB2 0.21 -0.01 0.11 -0.04 1.90 2.17 2q6nD1 ARG 358 HB3 -0.03 0.07 0.18 -0.04 1.80 1.98 2q6nD1 ARG 358 HG2 -0.02 0.08 -0.22 -0.04 1.67 1.47 2q6nD1 ARG 358 HG3 0.09 -0.16 0.10 -0.04 1.67 1.65 2q6nD1 ARG 358 HD2 -1.16 0.23 0.05 -0.04 3.22 2.30 2q6nD1 ARG 358 HD3 -0.08 -0.15 -0.02 -0.04 3.22 2.93 2q6nD1 LEU 359 H 0.02 0.55 0.05 -0.55 8.37 8.44 2q6nD1 LEU 359 HA 0.09 0.07 0.35 -0.75 4.35 4.10 2q6nD1 LEU 359 HB2 0.19 0.08 0.11 -0.04 1.64 1.98 2q6nD1 LEU 359 HB3 0.26 -0.03 -0.10 -0.04 1.64 1.72 2q6nD1 LEU 359 HG 0.08 -0.12 -0.14 -0.04 1.64 1.42 2q6nD1 LEU 359 HD13 -0.07 -0.01 -0.12 -0.04 0.93 0.69 2q6nD1 LEU 359 HD23 -0.09 0.01 -0.10 -0.04 0.89 0.67 2q6nD1 GLY 360 H -0.06 0.63 -0.21 -0.55 8.43 8.25 2q6nD1 GLY 360 HA2 -1.55 0.01 0.31 -0.51 4.01 2.27 2q6nD1 GLY 360 HA3 -0.41 -0.08 0.23 -0.51 4.01 3.24 2q6nD1 ASP 361 H -0.15 0.33 -0.20 -0.55 8.40 7.83 2q6nD1 ASP 361 HA -0.13 -0.02 0.25 -0.75 4.63 3.97 2q6nD1 ASP 361 HB2 -0.06 0.27 -0.31 -0.04 2.71 2.57 2q6nD1 ASP 361 HB3 -0.10 0.29 -0.02 -0.04 2.70 2.83 2q6nD1 LEU 362 H -0.14 0.07 -0.12 -0.55 8.37 7.63 2q6nD1 LEU 362 HA -0.05 0.20 0.29 -0.75 4.35 4.03 2q6nD1 LEU 362 HB2 -0.08 -0.05 0.04 -0.04 1.64 1.51 2q6nD1 LEU 362 HB3 -0.02 -0.05 -0.05 -0.04 1.64 1.48 2q6nD1 LEU 362 HG -0.07 -0.03 -0.12 -0.04 1.64 1.37 2q6nD1 LEU 362 HD13 0.01 0.06 0.02 -0.04 0.93 0.99 2q6nD1 LEU 362 HD23 -0.13 0.03 -0.12 -0.04 0.89 0.63 2q6nD1 ILE 363 H -0.07 0.09 -0.49 -0.55 8.25 7.23 2q6nD1 ILE 363 HA -0.04 0.26 1.06 -0.75 4.18 4.72 2q6nD1 ILE 363 HB -0.02 0.00 0.16 -0.04 1.89 1.99 2q6nD1 ILE 363 HG12 0.17 0.10 -0.10 -0.04 1.49 1.62 2q6nD1 ILE 363 HG13 0.03 -0.13 -0.36 -0.04 1.21 0.71 2q6nD1 ILE 363 HG23 0.01 -0.01 -0.04 -0.04 0.93 0.85 2q6nD1 ILE 363 HD13 0.04 -0.01 -0.05 -0.04 0.88 0.81 2q6nD1 PRO 364 HA -0.11 0.05 0.38 -0.51 4.44 4.24 2q6nD1 PRO 364 HB2 -0.63 -0.05 0.06 -0.04 2.28 1.61 2q6nD1 PRO 364 HB3 -0.15 -0.07 -0.00 -0.04 2.02 1.76 2q6nD1 PRO 364 HG2 -0.23 0.16 -0.23 -0.04 2.03 1.70 2q6nD1 PRO 364 HG3 -0.13 0.11 -0.07 -0.04 2.03 1.90 2q6nD1 PRO 364 HD2 -0.28 0.34 -0.31 -0.04 3.68 3.38 2q6nD1 PRO 364 HD3 -0.11 0.18 -0.23 -0.04 3.65 3.44 2q6nD1 PHE 365 H -0.68 0.26 -0.09 -0.55 8.34 7.29 2q6nD1 PHE 365 HA 0.06 0.00 1.02 -0.75 4.62 4.95 2q6nD1 PHE 365 HB2 0.24 0.00 0.00 -0.04 3.15 3.35 2q6nD1 PHE 365 HB3 0.23 -0.07 -0.07 -0.04 3.06 3.11 2q6nD1 PHE 365 HD2 0.24 0.15 -0.15 -0.04 7.28 7.48 2q6nD1 PHE 365 HE2 0.10 -0.11 -0.04 -0.04 7.38 7.28 2q6nD1 PHE 365 HZ 0.08 -0.09 -0.12 -0.04 7.32 7.15 2q6nD1 GLY 366 H 0.05 0.27 -0.38 -0.55 8.43 7.81 2q6nD1 GLY 366 HA2 0.06 0.01 0.29 -0.51 4.01 3.86 2q6nD1 GLY 366 HA3 0.08 0.10 0.33 -0.51 4.01 4.01 2q6nD1 VAL 367 H 0.09 0.12 0.14 -0.55 8.24 8.05 2q6nD1 VAL 367 HA 0.14 0.11 0.75 -0.75 4.13 4.38 2q6nD1 VAL 367 HB -0.01 0.06 0.11 -0.04 2.12 2.23 2q6nD1 VAL 367 HG13 0.02 0.01 -0.08 -0.04 0.97 0.88 2q6nD1 VAL 367 HG23 0.03 -0.03 -0.04 -0.04 0.95 0.87 2q6nD1 PRO 368 HA -0.37 0.12 0.43 -0.51 4.44 4.11 2q6nD1 PRO 368 HB2 -0.13 -0.12 -0.09 -0.04 2.28 1.90 2q6nD1 PRO 368 HB3 -0.49 0.03 0.07 -0.04 2.02 1.59 2q6nD1 PRO 368 HG2 -0.09 0.00 -0.02 -0.04 2.03 1.88 2q6nD1 PRO 368 HG3 -0.60 0.06 0.06 -0.04 2.03 1.51 2q6nD1 PRO 368 HD2 0.11 0.01 0.09 -0.04 3.68 3.85 2q6nD1 PRO 368 HD3 0.14 0.28 0.26 -0.04 3.65 4.30 2q6nD1 HIS 369 H -0.15 0.44 0.36 -0.55 8.41 8.52 2q6nD1 HIS 369 HA -0.14 0.25 1.06 -0.75 4.63 5.04 2q6nD1 HIS 369 HB2 -0.15 0.08 0.12 -0.04 3.26 3.27 2q6nD1 HIS 369 HB3 -0.05 -0.03 0.05 -0.04 3.20 3.13 2q6nD1 HIS 369 HD2 -0.14 0.10 -0.14 -0.04 6.97 6.75 2q6nD1 HIS 369 HE1 -0.10 -0.14 0.02 -0.04 7.75 7.49 2q6nD1 THR 370 H 0.00 0.71 0.18 -0.55 8.28 8.63 2q6nD1 THR 370 HA -0.02 0.56 0.56 -0.75 4.39 4.73 2q6nD1 THR 370 HB -0.06 -0.13 -0.27 -0.04 4.32 3.81 2q6nD1 THR 370 HG23 -0.08 -0.02 -0.76 -0.04 1.22 0.31 2q6nD1 VAL 371 H -0.06 0.18 0.23 -0.55 8.24 8.05 2q6nD1 VAL 371 HA -0.25 0.52 0.98 -0.75 4.13 4.62 2q6nD1 VAL 371 HB -0.19 0.24 0.26 -0.04 2.12 2.39 2q6nD1 VAL 371 HG13 -0.62 -0.01 0.03 -0.04 0.97 0.32 2q6nD1 VAL 371 HG23 -0.05 -0.10 0.17 -0.04 0.95 0.92 2q6nD1 THR 372 H -0.18 0.40 0.31 -0.55 8.28 8.26 2q6nD1 THR 372 HA -0.10 0.02 0.37 -0.75 4.39 3.93 2q6nD1 THR 372 HB -0.09 -0.05 0.18 -0.04 4.32 4.32 2q6nD1 THR 372 HG23 -0.14 -0.03 0.13 -0.04 1.22 1.14 2q6nD1 LYS 373 H -0.15 0.18 -0.82 -0.55 8.42 7.07 2q6nD1 LYS 373 HA -0.07 0.07 0.51 -0.75 4.32 4.08 2q6nD1 LYS 373 HB2 -0.06 -0.08 0.10 -0.04 1.87 1.79 2q6nD1 LYS 373 HB3 -0.07 0.10 -0.27 -0.04 1.79 1.51 2q6nD1 LYS 373 HG2 -0.14 -0.11 -0.24 -0.04 1.46 0.92 2q6nD1 LYS 373 HG3 -0.12 0.09 -0.73 -0.04 1.46 0.65 2q6nD1 LYS 373 HD2 -0.06 0.06 -0.07 -0.04 1.69 1.57 2q6nD1 LYS 373 HD3 -0.07 -0.04 -0.11 -0.04 1.68 1.41 2q6nD1 LYS 373 HE2 -0.13 -0.08 -0.07 -0.04 2.99 2.67 2q6nD1 LYS 373 HE3 -0.09 0.07 -0.08 -0.04 2.99 2.85 2q6nD1 ASP 374 H -0.05 0.13 0.09 -0.55 8.40 8.02 2q6nD1 ASP 374 HA -0.05 0.14 0.48 -0.75 4.63 4.45 2q6nD1 ASP 374 HB2 -0.03 -0.03 0.18 -0.04 2.71 2.79 2q6nD1 ASP 374 HB3 -0.02 0.08 -0.03 -0.04 2.70 2.69 2q6nD1 THR 375 H -0.08 0.86 0.25 -0.55 8.28 8.76 2q6nD1 THR 375 HA -0.07 0.15 1.01 -0.75 4.39 4.73 2q6nD1 THR 375 HB -0.25 0.04 -0.04 -0.04 4.32 4.03 2q6nD1 THR 375 HG23 -0.19 0.02 -0.02 -0.04 1.22 0.99 2q6nD1 GLN 376 H 0.01 0.14 0.16 -0.55 8.47 8.23 2q6nD1 GLN 376 HA 0.10 0.50 1.03 -0.75 4.36 5.23 2q6nD1 GLN 376 HB2 0.04 -0.07 0.14 -0.04 2.15 2.22 2q6nD1 GLN 376 HB3 0.05 -0.04 -0.03 -0.04 2.02 1.95 2q6nD1 GLN 376 HG2 0.03 0.14 -0.14 -0.04 2.40 2.40 2q6nD1 GLN 376 HG3 0.01 -0.05 -0.10 -0.04 2.39 2.21 2q6nD1 GLN 376 HE21 0.01 -0.05 -0.09 -0.04 6.97 6.80 2q6nD1 GLN 376 HE22 0.02 0.11 -0.15 -0.04 7.69 7.63 2q6nD1 PHE 377 H 0.23 0.62 0.11 -0.55 8.34 8.75 2q6nD1 PHE 377 HA 0.08 0.08 0.75 -0.75 4.62 4.78 2q6nD1 PHE 377 HB2 0.24 0.02 -0.32 -0.04 3.15 3.05 2q6nD1 PHE 377 HB3 0.19 0.03 -0.06 -0.04 3.06 3.18 2q6nD1 PHE 377 HD2 0.11 0.03 -0.07 -0.04 7.28 7.31 2q6nD1 PHE 377 HE2 -0.02 0.01 -0.31 -0.04 7.38 7.02 2q6nD1 PHE 377 HZ -0.07 0.22 -0.08 -0.04 7.32 7.35 2q6nD1 ARG 378 H -0.22 0.15 0.06 -0.55 8.46 7.90 2q6nD1 ARG 378 HA -0.23 -0.02 0.35 -0.75 4.34 3.69 2q6nD1 ARG 378 HB2 -0.43 0.11 -0.21 -0.04 1.90 1.34 2q6nD1 ARG 378 HB3 -0.24 0.03 0.13 -0.04 1.80 1.68 2q6nD1 ARG 378 HG2 -0.31 -0.02 0.02 -0.04 1.67 1.32 2q6nD1 ARG 378 HG3 -1.00 -0.01 -0.06 -0.04 1.67 0.57 2q6nD1 ARG 378 HD2 -0.46 0.05 -0.08 -0.04 3.22 2.69 2q6nD1 ARG 378 HD3 -0.17 0.02 -0.02 -0.04 3.22 3.01 2q6nD1 GLY 379 H -0.14 0.02 -0.09 -0.55 8.43 7.67 2q6nD1 GLY 379 HA2 -0.17 -0.05 0.25 -0.51 4.01 3.54 2q6nD1 GLY 379 HA3 -0.37 0.01 0.30 -0.51 4.01 3.44 2q6nD1 TYR 380 H -0.01 0.12 -0.59 -0.55 8.29 7.25 2q6nD1 TYR 380 HA 0.03 0.49 0.96 -0.75 4.56 5.28 2q6nD1 TYR 380 HB2 0.07 0.04 -0.00 -0.04 3.06 3.13 2q6nD1 TYR 380 HB3 0.05 -0.00 0.00 -0.04 2.98 2.99 2q6nD1 TYR 380 HD2 0.00 0.11 -0.06 -0.04 7.15 7.17 2q6nD1 TYR 380 HE2 0.01 -0.09 -0.03 -0.04 6.85 6.70 2q6nD1 VAL 381 H 0.19 0.89 0.11 -0.55 8.24 8.88 2q6nD1 VAL 381 HA 0.09 0.20 0.97 -0.75 4.13 4.63 2q6nD1 VAL 381 HB 0.07 0.07 -0.13 -0.04 2.12 2.09 2q6nD1 VAL 381 HG13 0.03 -0.04 -0.28 -0.04 0.97 0.63 2q6nD1 VAL 381 HG23 0.04 -0.02 -0.23 -0.04 0.95 0.71 2q6nD1 ILE 382 H 0.07 0.76 0.19 -0.55 8.25 8.72 2q6nD1 ILE 382 HA 0.03 0.16 0.80 -0.75 4.18 4.42 2q6nD1 ILE 382 HB 0.01 -0.09 0.18 -0.04 1.89 1.95 2q6nD1 ILE 382 HG12 0.11 0.04 -0.14 -0.04 1.49 1.46 2q6nD1 ILE 382 HG13 0.19 0.00 -0.18 -0.04 1.21 1.18 2q6nD1 ILE 382 HG23 0.03 0.02 -0.06 -0.04 0.93 0.89 2q6nD1 ILE 382 HD13 0.31 -0.02 -0.14 -0.04 0.88 1.00 2q6nD1 PRO 383 HA -0.02 -0.07 0.35 -0.51 4.44 4.19 2q6nD1 PRO 383 HB2 -0.02 0.09 -0.03 -0.04 2.28 2.28 2q6nD1 PRO 383 HB3 -0.00 -0.01 0.07 -0.04 2.02 2.03 2q6nD1 PRO 383 HG2 -0.02 0.03 -0.03 -0.04 2.03 1.96 2q6nD1 PRO 383 HG3 -0.01 0.03 0.03 -0.04 2.03 2.04 2q6nD1 PRO 383 HD2 -0.00 0.11 0.27 -0.04 3.68 4.01 2q6nD1 PRO 383 HD3 0.01 0.22 0.05 -0.04 3.65 3.88 2q6nD1 LYS 384 H -0.03 0.01 0.02 -0.55 8.42 7.86 2q6nD1 LYS 384 HA -0.07 0.31 0.17 -0.75 4.32 3.98 2q6nD1 LYS 384 HB2 -0.04 -0.15 -0.03 -0.04 1.87 1.61 2q6nD1 LYS 384 HB3 -0.03 -0.01 0.02 -0.04 1.79 1.73 2q6nD1 LYS 384 HG2 -0.05 0.08 -0.27 -0.04 1.46 1.18 2q6nD1 LYS 384 HG3 -0.06 0.02 -0.28 -0.04 1.46 1.09 2q6nD1 LYS 384 HD2 -0.04 0.07 0.01 -0.04 1.69 1.69 2q6nD1 LYS 384 HD3 -0.03 -0.09 0.04 -0.04 1.68 1.55 2q6nD1 LYS 384 HE2 -0.02 -0.02 -0.04 -0.04 2.99 2.86 2q6nD1 LYS 384 HE3 -0.03 0.03 -0.10 -0.04 2.99 2.85 2q6nD1 ASN 385 H -0.07 0.90 0.32 -0.55 8.53 9.13 2q6nD1 ASN 385 HA -0.06 -0.01 0.25 -0.75 4.76 4.19 2q6nD1 ASN 385 HB2 -0.04 0.16 -0.12 -0.04 2.88 2.84 2q6nD1 ASN 385 HB3 -0.04 -0.03 0.18 -0.04 2.79 2.86 2q6nD1 ASN 385 HD21 -0.06 -0.07 -0.05 -0.04 7.03 6.80 2q6nD1 ASN 385 HD22 -0.06 0.04 -0.08 -0.04 7.74 7.59 2q6nD1 THR 386 H -0.05 0.12 0.03 -0.55 8.28 7.83 2q6nD1 THR 386 HA -0.04 0.14 0.79 -0.75 4.39 4.53 2q6nD1 THR 386 HB -0.03 -0.06 -0.00 -0.04 4.32 4.19 2q6nD1 THR 386 HG23 -0.06 0.03 0.02 -0.04 1.22 1.16 2q6nD1 GLU 387 H -0.05 0.17 0.22 -0.55 8.60 8.39 2q6nD1 GLU 387 HA -0.08 0.44 0.65 -0.75 4.29 4.54 2q6nD1 GLU 387 HB2 -0.05 0.01 0.17 -0.04 2.09 2.19 2q6nD1 GLU 387 HB3 -0.01 -0.08 0.02 -0.04 1.99 1.89 2q6nD1 GLU 387 HG2 -0.28 -0.04 0.06 -0.04 2.34 2.04 2q6nD1 GLU 387 HG3 -0.12 0.06 0.07 -0.04 2.34 2.31 2q6nD1 VAL 388 H -0.13 0.53 0.23 -0.55 8.24 8.32 2q6nD1 VAL 388 HA -0.06 0.24 0.89 -0.75 4.13 4.44 2q6nD1 VAL 388 HB -0.02 -0.03 -0.14 -0.04 2.12 1.88 2q6nD1 VAL 388 HG13 -0.29 -0.02 -0.38 -0.04 0.97 0.24 2q6nD1 VAL 388 HG23 0.05 0.02 -0.33 -0.04 0.95 0.65 2q6nD1 PHE 389 H 0.02 0.55 0.23 -0.55 8.34 8.59 2q6nD1 PHE 389 HA -0.14 0.23 0.85 -0.75 4.62 4.82 2q6nD1 PHE 389 HB2 -0.61 -0.04 0.19 -0.04 3.15 2.66 2q6nD1 PHE 389 HB3 -0.36 0.04 -0.04 -0.04 3.06 2.66 2q6nD1 PHE 389 HD2 -0.39 0.10 -0.06 -0.04 7.28 6.89 2q6nD1 PHE 389 HE2 -0.21 -0.02 -0.04 -0.04 7.38 7.07 2q6nD1 PHE 389 HZ -0.10 -0.01 0.00 -0.04 7.32 7.18 2q6nD1 PRO 390 HA -0.17 0.10 0.59 -0.51 4.44 4.45 2q6nD1 PRO 390 HB2 -0.14 -0.05 0.13 -0.04 2.28 2.18 2q6nD1 PRO 390 HB3 -0.26 -0.02 0.01 -0.04 2.02 1.71 2q6nD1 PRO 390 HG2 -0.73 0.09 0.00 -0.04 2.03 1.35 2q6nD1 PRO 390 HG3 -0.56 0.02 -0.15 -0.04 2.03 1.30 2q6nD1 PRO 390 HD2 -0.05 0.16 -0.00 -0.04 3.68 3.74 2q6nD1 PRO 390 HD3 -0.19 0.40 0.17 -0.04 3.65 3.98 2q6nD1 VAL 391 H -0.06 0.39 0.12 -0.55 8.24 8.13 2q6nD1 VAL 391 HA 0.17 0.02 0.46 -0.75 4.13 4.02 2q6nD1 VAL 391 HB 0.04 0.02 0.20 -0.04 2.12 2.34 2q6nD1 VAL 391 HG13 0.17 -0.10 -0.03 -0.04 0.97 0.97 2q6nD1 VAL 391 HG23 -0.03 0.03 -0.03 -0.04 0.95 0.89 2q6nD1 LEU 392 H 0.03 0.46 0.36 -0.55 8.37 8.68 2q6nD1 LEU 392 HA -0.04 -0.02 0.29 -0.75 4.35 3.82 2q6nD1 LEU 392 HB2 -0.04 0.15 0.17 -0.04 1.64 1.87 2q6nD1 LEU 392 HB3 -0.08 -0.01 0.06 -0.04 1.64 1.56 2q6nD1 LEU 392 HG -0.02 0.23 0.08 -0.04 1.64 1.89 2q6nD1 LEU 392 HD13 -0.05 0.01 0.04 -0.04 0.93 0.88 2q6nD1 LEU 392 HD23 -0.07 -0.02 0.02 -0.04 0.89 0.77 2q6nD1 SER 393 H -0.02 0.61 -0.02 -0.55 8.46 8.48 2q6nD1 SER 393 HA -0.23 0.11 0.40 -0.75 4.49 4.02 2q6nD1 SER 393 HB2 -0.12 0.09 0.14 -0.04 3.95 4.02 2q6nD1 SER 393 HB3 -0.03 -0.11 0.06 -0.04 3.93 3.82 2q6nD1 SER 394 H 0.01 0.23 -0.17 -0.55 8.46 7.98 2q6nD1 SER 394 HA 0.06 0.08 0.25 -0.75 4.49 4.13 2q6nD1 SER 394 HB2 0.09 -0.05 0.12 -0.04 3.95 4.07 2q6nD1 SER 394 HB3 0.09 0.02 0.08 -0.04 3.93 4.09 2q6nD1 ALA 395 H 0.01 0.52 -0.95 -0.55 8.40 7.44 2q6nD1 ALA 395 HA 0.07 -0.13 0.83 -0.75 4.34 4.36 2q6nD1 ALA 395 HB3 -0.01 0.06 -0.02 -0.04 1.41 1.40 2q6nD1 LEU 396 H 0.03 0.48 0.27 -0.55 8.37 8.60 2q6nD1 LEU 396 HA 0.41 0.12 0.50 -0.75 4.35 4.62 2q6nD1 LEU 396 HB2 -0.08 0.07 0.15 -0.04 1.64 1.74 2q6nD1 LEU 396 HB3 0.10 0.02 0.13 -0.04 1.64 1.85 2q6nD1 LEU 396 HG -0.03 0.07 0.02 -0.04 1.64 1.66 2q6nD1 LEU 396 HD13 -0.11 0.01 -0.00 -0.04 0.93 0.79 2q6nD1 LEU 396 HD23 0.02 -0.01 0.04 -0.04 0.89 0.90 2q6nD1 HIS 397 H 0.21 0.12 -0.42 -0.55 8.41 7.77 2q6nD1 HIS 397 HA 0.08 0.27 0.74 -0.75 4.63 4.98 2q6nD1 HIS 397 HB2 0.09 -0.06 -0.15 -0.04 3.26 3.11 2q6nD1 HIS 397 HB3 0.08 -0.09 -0.02 -0.04 3.20 3.12 2q6nD1 HIS 397 HD2 0.04 -0.11 -0.13 -0.04 6.97 6.73 2q6nD1 HIS 397 HE1 -0.03 0.17 -0.09 -0.04 7.75 7.76 2q6nD1 ASP 398 H 0.32 0.14 -0.53 -0.55 8.40 7.78 2q6nD1 ASP 398 HA 0.19 0.07 0.47 -0.75 4.63 4.60 2q6nD1 ASP 398 HB2 0.14 0.22 0.47 -0.04 2.71 3.49 2q6nD1 ASP 398 HB3 0.18 0.08 0.24 -0.04 2.70 3.16 2q6nD1 PRO 399 HA 0.16 0.35 0.54 -0.51 4.44 4.99 2q6nD1 PRO 399 HB2 0.05 -0.00 0.02 -0.04 2.28 2.30 2q6nD1 PRO 399 HB3 0.08 0.06 0.16 -0.04 2.02 2.28 2q6nD1 PRO 399 HG2 0.07 -0.13 0.15 -0.04 2.03 2.08 2q6nD1 PRO 399 HG3 0.07 0.06 0.11 -0.04 2.03 2.23 2q6nD1 PRO 399 HD2 0.13 -0.00 0.29 -0.04 3.68 4.06 2q6nD1 PRO 399 HD3 0.14 0.32 0.30 -0.04 3.65 4.36 2q6nD1 ARG 400 H 0.08 0.11 -0.10 -0.55 8.46 8.00 2q6nD1 ARG 400 HA -0.11 0.05 0.28 -0.75 4.34 3.80 2q6nD1 ARG 400 HB2 0.16 -0.04 -0.06 -0.04 1.90 1.93 2q6nD1 ARG 400 HB3 -0.19 0.02 0.06 -0.04 1.80 1.65 2q6nD1 ARG 400 HG2 0.01 0.04 0.06 -0.04 1.67 1.74 2q6nD1 ARG 400 HG3 0.09 -0.02 0.08 -0.04 1.67 1.77 2q6nD1 ARG 400 HD2 0.05 0.05 0.03 -0.04 3.22 3.31 2q6nD1 ARG 400 HD3 0.13 -0.09 0.03 -0.04 3.22 3.25 2q6nD1 TYR 401 H 0.11 0.20 -0.92 -0.55 8.29 7.12 2q6nD1 TYR 401 HA -0.20 0.15 0.93 -0.75 4.56 4.69 2q6nD1 TYR 401 HB2 -0.50 0.13 -0.05 -0.04 3.06 2.60 2q6nD1 TYR 401 HB3 -0.49 -0.13 0.06 -0.04 2.98 2.39 2q6nD1 TYR 401 HD2 -0.12 -0.05 -0.12 -0.04 7.15 6.82 2q6nD1 TYR 401 HE2 -0.05 -0.06 -0.08 -0.04 6.85 6.62 2q6nD1 PHE 402 H 0.10 0.19 0.10 -0.55 8.34 8.18 2q6nD1 PHE 402 HA -0.19 0.11 1.08 -0.75 4.62 4.87 2q6nD1 PHE 402 HB2 0.09 0.03 -0.19 -0.04 3.15 3.03 2q6nD1 PHE 402 HB3 0.10 0.12 -0.23 -0.04 3.06 3.01 2q6nD1 PHE 402 HD2 0.08 -0.02 -0.21 -0.04 7.28 7.08 2q6nD1 PHE 402 HE2 -0.07 0.06 -0.10 -0.04 7.38 7.23 2q6nD1 PHE 402 HZ 0.34 -0.11 -0.27 -0.04 7.32 7.25 2q6nD1 GLU 403 H -0.32 0.10 0.12 -0.55 8.60 7.96 2q6nD1 GLU 403 HA -0.02 0.07 0.59 -0.75 4.29 4.17 2q6nD1 GLU 403 HB2 -0.05 -0.03 0.06 -0.04 2.09 2.02 2q6nD1 GLU 403 HB3 -0.12 0.01 0.06 -0.04 1.99 1.90 2q6nD1 GLU 403 HG2 -0.58 -0.02 0.10 -0.04 2.34 1.80 2q6nD1 GLU 403 HG3 -0.11 0.08 -0.25 -0.04 2.34 2.01 2q6nD1 THR 404 H 0.03 0.07 0.09 -0.55 8.28 7.92 2q6nD1 THR 404 HA 0.05 -0.02 0.29 -0.75 4.39 3.95 2q6nD1 THR 404 HB 0.07 -0.02 0.03 -0.04 4.32 4.36 2q6nD1 THR 404 HG23 0.06 -0.02 -0.08 -0.04 1.22 1.13 2q6nD1 PRO 405 HA 0.03 0.15 0.27 -0.51 4.44 4.39 2q6nD1 PRO 405 HB2 0.05 0.05 -0.02 -0.04 2.28 2.32 2q6nD1 PRO 405 HB3 0.18 0.07 -0.15 -0.04 2.02 2.07 2q6nD1 PRO 405 HG2 0.03 -0.05 -0.00 -0.04 2.03 1.97 2q6nD1 PRO 405 HG3 0.08 0.02 0.04 -0.04 2.03 2.13 2q6nD1 PRO 405 HD2 0.05 -0.04 0.10 -0.04 3.68 3.75 2q6nD1 PRO 405 HD3 0.08 0.27 -0.09 -0.04 3.65 3.87 2q6nD1 ASN 406 H -0.02 -0.00 -0.44 -0.55 8.53 7.52 2q6nD1 ASN 406 HA -0.20 0.27 0.77 -0.75 4.76 4.85 2q6nD1 ASN 406 HB2 -0.02 -0.04 0.07 -0.04 2.88 2.85 2q6nD1 ASN 406 HB3 -0.06 0.02 0.09 -0.04 2.79 2.80 2q6nD1 ASN 406 HD21 0.00 -0.02 -0.09 -0.04 7.03 6.88 2q6nD1 ASN 406 HD22 -0.05 0.02 -0.06 -0.04 7.74 7.61 2q6nD1 THR 407 H -0.05 0.55 -0.37 -0.55 8.28 7.86 2q6nD1 THR 407 HA 0.04 0.11 0.74 -0.75 4.39 4.51 2q6nD1 THR 407 HB 0.04 0.02 -0.06 -0.04 4.32 4.29 2q6nD1 THR 407 HG23 0.10 0.02 -0.24 -0.04 1.22 1.06 2q6nD1 PHE 408 H 0.02 0.13 0.04 -0.55 8.34 7.97 2q6nD1 PHE 408 HA -0.23 0.07 0.35 -0.75 4.62 4.05 2q6nD1 PHE 408 HB2 -0.53 0.03 0.08 -0.04 3.15 2.69 2q6nD1 PHE 408 HB3 -0.84 -0.03 0.14 -0.04 3.06 2.29 2q6nD1 PHE 408 HD2 -0.28 0.00 -0.12 -0.04 7.28 6.84 2q6nD1 PHE 408 HE2 -0.17 0.00 -0.07 -0.04 7.38 7.10 2q6nD1 PHE 408 HZ -0.18 -0.03 -0.03 -0.04 7.32 7.03 2q6nD1 ASN 409 H -0.61 0.24 0.14 -0.55 8.53 7.76 2q6nD1 ASN 409 HA -0.14 0.14 0.80 -0.75 4.76 4.80 2q6nD1 ASN 409 HB2 0.00 0.08 -0.25 -0.04 2.88 2.67 2q6nD1 ASN 409 HB3 -0.29 0.12 0.12 -0.04 2.79 2.70 2q6nD1 ASN 409 HD21 0.10 -0.06 -0.05 -0.04 7.03 6.97 2q6nD1 ASN 409 HD22 0.11 0.05 -0.09 -0.04 7.74 7.77 2q6nD1 PRO 410 HA -0.38 0.14 0.23 -0.51 4.44 3.92 2q6nD1 PRO 410 HB2 -0.07 -0.02 -0.08 -0.04 2.28 2.07 2q6nD1 PRO 410 HB3 -0.61 0.02 0.00 -0.04 2.02 1.39 2q6nD1 PRO 410 HG2 0.09 0.01 -0.02 -0.04 2.03 2.07 2q6nD1 PRO 410 HG3 -0.51 0.05 -0.03 -0.04 2.03 1.50 2q6nD1 PRO 410 HD2 -0.01 0.09 0.07 -0.04 3.68 3.79 2q6nD1 PRO 410 HD3 -0.52 0.18 -0.24 -0.04 3.65 3.03 2q6nD1 GLY 411 H -0.02 -0.10 -1.20 -0.55 8.43 6.56 2q6nD1 GLY 411 HA2 0.05 0.08 0.44 -0.51 4.01 4.07 2q6nD1 GLY 411 HA3 0.11 -0.02 0.29 -0.51 4.01 3.88 2q6nD1 HIS 412 H 0.02 0.13 0.10 -0.55 8.41 8.12 2q6nD1 HIS 412 HA -0.19 0.01 0.44 -0.75 4.63 4.15 2q6nD1 HIS 412 HB2 -0.67 0.27 0.09 -0.04 3.26 2.91 2q6nD1 HIS 412 HB3 -0.78 -0.05 0.01 -0.04 3.20 2.34 2q6nD1 HIS 412 HD2 -0.10 -0.37 -0.28 -0.04 6.97 6.18 2q6nD1 HIS 412 HE1 -0.08 0.29 -0.08 -0.04 7.75 7.84 2q6nD1 PHE 413 H -0.02 1.69 0.17 -0.55 8.34 9.62 2q6nD1 PHE 413 HA -0.02 -0.02 0.68 -0.75 4.62 4.51 2q6nD1 PHE 413 HB2 -0.19 0.15 0.14 -0.04 3.15 3.22 2q6nD1 PHE 413 HB3 -0.21 -0.11 0.14 -0.04 3.06 2.84 2q6nD1 PHE 413 HD2 -0.16 0.08 -0.01 -0.04 7.28 7.15 2q6nD1 PHE 413 HE2 -0.26 -0.01 -0.07 -0.04 7.38 7.00 2q6nD1 PHE 413 HZ -0.09 0.04 -0.09 -0.04 7.32 7.14 2q6nD1 LEU 414 H 0.01 0.13 -0.54 -0.55 8.37 7.42 2q6nD1 LEU 414 HA 0.03 0.24 0.77 -0.75 4.35 4.64 2q6nD1 LEU 414 HB2 0.05 -0.07 0.03 -0.04 1.64 1.61 2q6nD1 LEU 414 HB3 0.06 0.00 -0.12 -0.04 1.64 1.54 2q6nD1 LEU 414 HG 0.02 0.18 -0.25 -0.04 1.64 1.55 2q6nD1 LEU 414 HD13 0.16 -0.04 -0.19 -0.04 0.93 0.82 2q6nD1 LEU 414 HD23 0.05 -0.02 -0.36 -0.04 0.89 0.52 2q6nD1 ASP 415 H 0.02 0.43 0.11 -0.55 8.40 8.41 2q6nD1 ASP 415 HA -0.00 0.19 0.49 -0.75 4.63 4.55 2q6nD1 ASP 415 HB2 0.01 -0.13 0.23 -0.04 2.71 2.77 2q6nD1 ASP 415 HB3 0.01 0.15 0.07 -0.04 2.70 2.89 2q6nD1 ALA 416 H 0.01 0.16 0.14 -0.55 8.40 8.16 2q6nD1 ALA 416 HA 0.01 0.26 0.75 -0.75 4.34 4.61 2q6nD1 ALA 416 HB3 0.00 0.02 0.09 -0.04 1.41 1.48 2q6nD1 ASN 417 H 0.02 -0.14 -0.15 -0.55 8.53 7.72 2q6nD1 ASN 417 HA 0.01 0.26 0.85 -0.75 4.76 5.13 2q6nD1 ASN 417 HB2 0.01 -0.01 -0.02 -0.04 2.88 2.81 2q6nD1 ASN 417 HB3 0.01 -0.07 -0.00 -0.04 2.79 2.70 2q6nD1 ASN 417 HD21 0.01 0.01 0.01 -0.04 7.03 7.02 2q6nD1 ASN 417 HD22 0.01 -0.02 -0.01 -0.04 7.74 7.68 2q6nD1 GLY 418 H 0.03 -0.12 -0.13 -0.55 8.43 7.66 2q6nD1 GLY 418 HA2 0.05 0.07 0.16 -0.51 4.01 3.79 2q6nD1 GLY 418 HA3 0.04 0.25 0.81 -0.51 4.01 4.61 2q6nD1 ALA 419 H 0.03 -0.13 0.05 -0.55 8.40 7.80 2q6nD1 ALA 419 HA 0.03 0.24 0.91 -0.75 4.34 4.77 2q6nD1 ALA 419 HB3 0.01 0.02 0.02 -0.04 1.41 1.42 2q6nD1 LEU 420 H 0.01 0.13 0.20 -0.55 8.37 8.16 2q6nD1 LEU 420 HA -0.00 0.27 0.56 -0.75 4.35 4.43 2q6nD1 LEU 420 HB2 -0.04 -0.02 0.23 -0.04 1.64 1.77 2q6nD1 LEU 420 HB3 -0.02 -0.05 0.18 -0.04 1.64 1.71 2q6nD1 LEU 420 HG -0.05 0.12 -0.14 -0.04 1.64 1.53 2q6nD1 LEU 420 HD13 -0.18 0.06 0.10 -0.04 0.93 0.87 2q6nD1 LEU 420 HD23 -0.14 -0.02 0.02 -0.04 0.89 0.71 2q6nD1 LYS 421 H 0.04 0.63 -0.05 -0.55 8.42 8.48 2q6nD1 LYS 421 HA 0.02 0.12 0.65 -0.75 4.32 4.36 2q6nD1 LYS 421 HB2 0.01 -0.10 -0.46 -0.04 1.87 1.27 2q6nD1 LYS 421 HB3 0.01 0.03 0.04 -0.04 1.79 1.83 2q6nD1 LYS 421 HG2 0.00 0.10 0.06 -0.04 1.46 1.58 2q6nD1 LYS 421 HG3 0.00 -0.07 -0.07 -0.04 1.46 1.29 2q6nD1 LYS 421 HD2 -0.02 -0.07 -0.05 -0.04 1.69 1.51 2q6nD1 LYS 421 HD3 -0.02 0.02 -0.38 -0.04 1.68 1.26 2q6nD1 LYS 421 HE2 -0.08 0.43 0.05 -0.04 2.99 3.35 2q6nD1 LYS 421 HE3 -0.05 0.07 0.07 -0.04 2.99 3.04 2q6nD1 ARG 422 H 0.03 0.27 0.09 -0.55 8.46 8.30 2q6nD1 ARG 422 HA 0.19 0.02 0.36 -0.75 4.34 4.15 2q6nD1 ARG 422 HB2 0.09 0.26 0.25 -0.04 1.90 2.46 2q6nD1 ARG 422 HB3 0.06 -0.07 -0.17 -0.04 1.80 1.57 2q6nD1 ARG 422 HG2 0.08 -0.08 -0.38 -0.04 1.67 1.25 2q6nD1 ARG 422 HG3 0.15 0.00 -0.03 -0.04 1.67 1.75 2q6nD1 ARG 422 HD2 0.06 -0.03 -0.08 -0.04 3.22 3.13 2q6nD1 ARG 422 HD3 0.07 -0.02 -0.09 -0.04 3.22 3.14 2q6nD1 ASN 423 H 0.24 0.24 0.13 -0.55 8.53 8.59 2q6nD1 ASN 423 HA -0.00 0.19 1.01 -0.75 4.76 5.20 2q6nD1 ASN 423 HB2 -0.16 0.19 -0.09 -0.04 2.88 2.78 2q6nD1 ASN 423 HB3 0.13 -0.02 0.11 -0.04 2.79 2.96 2q6nD1 ASN 423 HD21 -0.56 0.58 0.13 -0.04 7.03 7.14 2q6nD1 ASN 423 HD22 -0.29 -0.01 0.11 -0.04 7.74 7.52 2q6nD1 GLU 424 H -0.00 0.23 0.12 -0.55 8.60 8.39 2q6nD1 GLU 424 HA -0.02 0.11 0.33 -0.75 4.29 3.96 2q6nD1 GLU 424 HB2 -0.24 0.01 0.02 -0.04 2.09 1.83 2q6nD1 GLU 424 HB3 -0.14 0.02 0.11 -0.04 1.99 1.94 2q6nD1 GLU 424 HG2 0.04 0.00 0.07 -0.04 2.34 2.42 2q6nD1 GLU 424 HG3 0.04 0.01 0.02 -0.04 2.34 2.37 2q6nD1 GLY 425 H -0.24 0.01 -0.76 -0.55 8.43 6.89 2q6nD1 GLY 425 HA2 -0.25 0.06 0.64 -0.51 4.01 3.95 2q6nD1 GLY 425 HA3 -0.36 0.07 0.21 -0.51 4.01 3.42 2q6nD1 PHE 426 H 0.28 0.51 -0.10 -0.55 8.34 8.48 2q6nD1 PHE 426 HA 0.27 0.09 0.61 -0.75 4.62 4.84 2q6nD1 PHE 426 HB2 0.71 -0.01 0.08 -0.04 3.15 3.88 2q6nD1 PHE 426 HB3 0.29 0.07 0.25 -0.04 3.06 3.63 2q6nD1 PHE 426 HD2 0.11 0.02 0.00 -0.04 7.28 7.37 2q6nD1 PHE 426 HE2 -0.40 0.04 -0.04 -0.04 7.38 6.94 2q6nD1 PHE 426 HZ -0.67 -0.05 -0.00 -0.04 7.32 6.56 2q6nD1 MET 427 H -0.21 0.22 -0.01 -0.55 8.47 7.93 2q6nD1 MET 427 HA -0.35 0.12 0.56 -0.75 4.52 4.10 2q6nD1 MET 427 HB2 -0.12 -0.15 0.03 -0.04 2.15 1.87 2q6nD1 MET 427 HB3 -0.09 0.13 -0.26 -0.04 2.03 1.76 2q6nD1 MET 427 HG2 -0.05 0.19 -0.31 -0.04 2.63 2.42 2q6nD1 MET 427 HG3 -0.10 -0.01 0.02 -0.04 2.56 2.43 2q6nD1 MET 427 HE3 -0.09 0.02 -0.06 -0.04 2.10 1.93 2q6nD1 PRO 428 HA -0.33 0.15 0.50 -0.51 4.44 4.25 2q6nD1 PRO 428 HB2 -0.69 -0.00 -0.00 -0.04 2.28 1.55 2q6nD1 PRO 428 HB3 -0.50 0.17 0.06 -0.04 2.02 1.70 2q6nD1 PRO 428 HG2 -1.57 -0.05 0.04 -0.04 2.03 0.41 2q6nD1 PRO 428 HG3 -1.12 0.08 -0.01 -0.04 2.03 0.95 2q6nD1 PRO 428 HD2 -1.22 0.17 -0.05 -0.04 3.68 2.53 2q6nD1 PRO 428 HD3 -1.88 0.14 -0.01 -0.04 3.65 1.86 2q6nD1 PHE 429 H -0.48 0.15 -0.17 -0.55 8.34 7.28 2q6nD1 PHE 429 HA -0.10 0.11 0.67 -0.75 4.62 4.55 2q6nD1 PHE 429 HB2 -0.11 0.15 0.03 -0.04 3.15 3.19 2q6nD1 PHE 429 HB3 -0.08 -0.13 0.21 -0.04 3.06 3.02 2q6nD1 PHE 429 HD2 -0.11 0.05 -0.04 -0.04 7.28 7.14 2q6nD1 PHE 429 HE2 -0.09 0.01 -0.06 -0.04 7.38 7.20 2q6nD1 PHE 429 HZ -0.07 0.00 -0.06 -0.04 7.32 7.15 2q6nD1 SER 430 H -0.11 0.24 -0.66 -0.55 8.46 7.38 2q6nD1 SER 430 HA -0.06 0.10 0.29 -0.75 4.49 4.06 2q6nD1 SER 430 HB2 -0.01 0.01 -0.10 -0.04 3.95 3.81 2q6nD1 SER 430 HB3 0.03 0.17 0.04 -0.04 3.93 4.13 2q6nD1 LEU 431 H -0.04 0.24 0.14 -0.55 8.37 8.16 2q6nD1 LEU 431 HA 0.01 0.18 0.85 -0.75 4.35 4.64 2q6nD1 LEU 431 HB2 -0.01 -0.00 -0.09 -0.04 1.64 1.50 2q6nD1 LEU 431 HB3 -0.01 0.06 -0.04 -0.04 1.64 1.61 2q6nD1 LEU 431 HG -0.06 -0.06 -0.21 -0.04 1.64 1.26 2q6nD1 LEU 431 HD13 -0.07 -0.01 -0.09 -0.04 0.93 0.71 2q6nD1 LEU 431 HD23 -0.04 0.02 -0.08 -0.04 0.89 0.74 2q6nD1 GLY 432 H 0.02 0.19 0.19 -0.55 8.43 8.28 2q6nD1 GLY 432 HA2 0.02 0.11 0.41 -0.51 4.01 4.03 2q6nD1 GLY 432 HA3 0.02 0.31 1.06 -0.51 4.01 4.89 2q6nD1 LYS 433 H 0.02 0.33 0.20 -0.55 8.42 8.41 2q6nD1 LYS 433 HA 0.11 0.10 0.58 -0.75 4.32 4.36 2q6nD1 LYS 433 HB2 -0.04 0.13 0.09 -0.04 1.87 2.01 2q6nD1 LYS 433 HB3 0.12 0.01 0.12 -0.04 1.79 2.00 2q6nD1 LYS 433 HG2 0.10 0.01 0.01 -0.04 1.46 1.54 2q6nD1 LYS 433 HG3 0.04 -0.06 -0.05 -0.04 1.46 1.35 2q6nD1 LYS 433 HD2 0.01 0.01 -0.12 -0.04 1.69 1.55 2q6nD1 LYS 433 HD3 0.10 0.01 -0.00 -0.04 1.68 1.75 2q6nD1 LYS 433 HE2 0.04 -0.03 -0.05 -0.04 2.99 2.90 2q6nD1 LYS 433 HE3 0.05 -0.02 -0.02 -0.04 2.99 2.95 2q6nD1 ARG 434 H 0.04 0.02 -0.43 -0.55 8.46 7.53 2q6nD1 ARG 434 HA 0.16 0.21 0.80 -0.75 4.34 4.75 2q6nD1 ARG 434 HB2 0.02 0.02 0.01 -0.04 1.90 1.91 2q6nD1 ARG 434 HB3 -0.10 -0.01 0.09 -0.04 1.80 1.74 2q6nD1 ARG 434 HG2 -0.39 -0.15 0.00 -0.04 1.67 1.10 2q6nD1 ARG 434 HG3 -0.52 0.15 0.02 -0.04 1.67 1.27 2q6nD1 ARG 434 HD2 -0.14 -0.04 0.08 -0.04 3.22 3.08 2q6nD1 ARG 434 HD3 -0.59 0.03 -0.09 -0.04 3.22 2.53 2q6nD1 ILE 435 H 0.07 0.19 -0.50 -0.55 8.25 7.46 2q6nD1 ILE 435 HA 0.05 0.10 0.13 -0.75 4.18 3.71 2q6nD1 ILE 435 HB 0.04 -0.16 0.02 -0.04 1.89 1.75 2q6nD1 ILE 435 HG12 0.03 -0.06 -0.14 -0.04 1.49 1.28 2q6nD1 ILE 435 HG13 0.06 0.53 -0.13 -0.04 1.21 1.63 2q6nD1 ILE 435 HG23 0.03 0.01 -0.13 -0.04 0.93 0.80 2q6nD1 ILE 435 HD13 0.04 -0.09 0.03 -0.04 0.88 0.82 2q6nD1 CYS 436 H 0.06 0.58 0.25 -0.55 8.50 8.84 2q6nD1 CYS 436 HA -0.01 0.03 0.39 -0.75 4.58 4.23 2q6nD1 CYS 436 HB2 0.09 0.18 0.24 -0.04 2.97 3.43 2q6nD1 CYS 436 HB3 -0.17 -0.07 0.16 -0.04 2.97 2.86 2q6nD1 LEU 437 H -0.05 0.13 0.17 -0.55 8.37 8.08 2q6nD1 LEU 437 HA -0.06 0.23 0.52 -0.75 4.35 4.28 2q6nD1 LEU 437 HB2 -0.03 0.15 0.10 -0.04 1.64 1.82 2q6nD1 LEU 437 HB3 -0.07 -0.10 0.09 -0.04 1.64 1.52 2q6nD1 LEU 437 HG -0.09 -0.06 -0.11 -0.04 1.64 1.34 2q6nD1 LEU 437 HD13 -0.08 0.02 0.14 -0.04 0.93 0.97 2q6nD1 LEU 437 HD23 -0.08 -0.02 0.02 -0.04 0.89 0.77 2q6nD1 GLY 438 H -0.13 0.06 -0.17 -0.55 8.43 7.64 2q6nD1 GLY 438 HA2 -0.13 0.16 0.63 -0.51 4.01 4.16 2q6nD1 GLY 438 HA3 -0.14 0.05 0.20 -0.51 4.01 3.61 2q6nD1 GLU 439 H -0.35 0.25 -0.46 -0.55 8.60 7.50 2q6nD1 GLU 439 HA -1.56 0.01 0.26 -0.75 4.29 2.24 2q6nD1 GLU 439 HB2 -0.71 0.05 0.06 -0.04 2.09 1.45 2q6nD1 GLU 439 HB3 -0.34 0.13 -0.02 -0.04 1.99 1.72 2q6nD1 GLU 439 HG2 -0.32 -0.02 -0.50 -0.04 2.34 1.45 2q6nD1 GLU 439 HG3 -0.77 -0.04 -0.04 -0.04 2.34 1.45 2q6nD1 GLY 440 H -0.22 0.18 -0.49 -0.55 8.43 7.36 2q6nD1 GLY 440 HA2 -0.11 0.07 0.42 -0.51 4.01 3.88 2q6nD1 GLY 440 HA3 -0.11 0.08 0.29 -0.51 4.01 3.77 2q6nD1 ILE 441 H -0.10 0.17 0.06 -0.55 8.25 7.84 2q6nD1 ILE 441 HA -0.03 -0.01 0.35 -0.75 4.18 3.73 2q6nD1 ILE 441 HB -0.06 0.06 0.11 -0.04 1.89 1.95 2q6nD1 ILE 441 HG12 -0.05 -0.01 0.06 -0.04 1.49 1.45 2q6nD1 ILE 441 HG13 -0.04 -0.03 0.09 -0.04 1.21 1.18 2q6nD1 ILE 441 HG23 -0.00 -0.01 0.03 -0.04 0.93 0.92 2q6nD1 ILE 441 HD13 -0.08 -0.00 0.08 -0.04 0.88 0.84 2q6nD1 ALA 442 H -0.12 0.46 -0.73 -0.55 8.40 7.46 2q6nD1 ALA 442 HA 0.03 0.09 0.74 -0.75 4.34 4.45 2q6nD1 ALA 442 HB3 -0.04 0.02 -0.07 -0.04 1.41 1.27 2q6nD1 ARG 443 H -0.05 0.60 0.15 -0.55 8.46 8.61 2q6nD1 ARG 443 HA 0.13 0.04 0.47 -0.75 4.34 4.23 2q6nD1 ARG 443 HB2 0.01 0.06 0.18 -0.04 1.90 2.11 2q6nD1 ARG 443 HB3 0.09 -0.04 0.08 -0.04 1.80 1.88 2q6nD1 ARG 443 HG2 0.28 -0.07 0.09 -0.04 1.67 1.93 2q6nD1 ARG 443 HG3 -0.02 0.10 0.06 -0.04 1.67 1.78 2q6nD1 ARG 443 HD2 0.19 -0.02 0.02 -0.04 3.22 3.38 2q6nD1 ARG 443 HD3 0.39 -0.01 -0.01 -0.04 3.22 3.55 2q6nD1 THR 444 H 0.02 0.32 -0.37 -0.55 8.28 7.70 2q6nD1 THR 444 HA 0.07 0.08 0.57 -0.75 4.39 4.36 2q6nD1 THR 444 HB -0.00 0.10 -0.00 -0.04 4.32 4.38 2q6nD1 THR 444 HG23 0.00 -0.03 -0.13 -0.04 1.22 1.02 2q6nD1 GLU 445 H 0.04 0.27 -0.16 -0.55 8.60 8.20 2q6nD1 GLU 445 HA -0.12 -0.02 0.38 -0.75 4.29 3.78 2q6nD1 GLU 445 HB2 0.12 0.04 0.27 -0.04 2.09 2.48 2q6nD1 GLU 445 HB3 0.34 -0.02 0.01 -0.04 1.99 2.28 2q6nD1 GLU 445 HG2 0.09 -0.09 0.07 -0.04 2.34 2.37 2q6nD1 GLU 445 HG3 0.05 0.22 0.19 -0.04 2.34 2.76 2q6nD1 LEU 446 H 0.12 0.67 -0.17 -0.55 8.37 8.44 2q6nD1 LEU 446 HA 0.14 0.03 0.39 -0.75 4.35 4.15 2q6nD1 LEU 446 HB2 0.10 0.04 0.13 -0.04 1.64 1.88 2q6nD1 LEU 446 HB3 0.03 -0.01 -0.06 -0.04 1.64 1.56 2q6nD1 LEU 446 HG 0.07 0.05 0.02 -0.04 1.64 1.75 2q6nD1 LEU 446 HD13 -0.01 -0.01 -0.06 -0.04 0.93 0.81 2q6nD1 LEU 446 HD23 -0.01 -0.01 0.00 -0.04 0.89 0.83 2q6nD1 PHE 447 H 0.24 0.35 -0.22 -0.55 8.34 8.15 2q6nD1 PHE 447 HA 0.09 0.03 0.25 -0.75 4.62 4.23 2q6nD1 PHE 447 HB2 0.04 0.10 0.16 -0.04 3.15 3.41 2q6nD1 PHE 447 HB3 0.02 -0.09 0.22 -0.04 3.06 3.17 2q6nD1 PHE 447 HD2 0.03 -0.04 -0.06 -0.04 7.28 7.16 2q6nD1 PHE 447 HE2 0.04 0.14 -0.06 -0.04 7.38 7.46 2q6nD1 PHE 447 HZ 0.04 0.00 -0.20 -0.04 7.32 7.13 2q6nD1 LEU 448 H 0.33 0.25 -0.01 -0.55 8.37 8.39 2q6nD1 LEU 448 HA -0.06 0.00 0.24 -0.75 4.35 3.79 2q6nD1 LEU 448 HB2 -0.20 0.03 0.04 -0.04 1.64 1.47 2q6nD1 LEU 448 HB3 -0.12 -0.02 -0.09 -0.04 1.64 1.37 2q6nD1 LEU 448 HG 0.16 0.11 0.07 -0.04 1.64 1.93 2q6nD1 LEU 448 HD13 -0.04 -0.04 -0.04 -0.04 0.93 0.78 2q6nD1 LEU 448 HD23 0.22 0.02 -0.28 -0.04 0.89 0.81 2q6nD1 PHE 449 H -0.06 0.39 -0.26 -0.55 8.34 7.86 2q6nD1 PHE 449 HA 0.04 -0.06 0.43 -0.75 4.62 4.27 2q6nD1 PHE 449 HB2 0.04 0.34 0.24 -0.04 3.15 3.72 2q6nD1 PHE 449 HB3 0.02 -0.07 0.03 -0.04 3.06 3.00 2q6nD1 PHE 449 HD2 0.05 0.06 -0.00 -0.04 7.28 7.35 2q6nD1 PHE 449 HE2 0.09 -0.03 -0.27 -0.04 7.38 7.13 2q6nD1 PHE 449 HZ 0.11 0.02 -0.14 -0.04 7.32 7.27 2q6nD1 PHE 450 H 0.28 0.64 0.13 -0.55 8.34 8.83 2q6nD1 PHE 450 HA 0.01 -0.09 0.34 -0.75 4.62 4.13 2q6nD1 PHE 450 HB2 -0.12 -0.05 0.19 -0.04 3.15 3.13 2q6nD1 PHE 450 HB3 -0.11 0.11 0.09 -0.04 3.06 3.11 2q6nD1 PHE 450 HD2 -0.38 -0.00 -0.09 -0.04 7.28 6.77 2q6nD1 PHE 450 HE2 -0.40 -0.04 -0.08 -0.04 7.38 6.82 2q6nD1 PHE 450 HZ -0.18 0.00 -0.06 -0.04 7.32 7.04 2q6nD1 THR 451 H -0.07 0.43 -0.75 -0.55 8.28 7.33 2q6nD1 THR 451 HA -0.14 0.09 0.71 -0.75 4.39 4.29 2q6nD1 THR 451 HB -0.27 0.01 -0.00 -0.04 4.32 4.02 2q6nD1 THR 451 HG23 -0.21 -0.02 -0.08 -0.04 1.22 0.87 2q6nD1 THR 452 H -0.03 0.91 0.31 -0.55 8.28 8.91 2q6nD1 THR 452 HA 0.01 -0.01 0.41 -0.75 4.39 4.04 2q6nD1 THR 452 HB 0.12 -0.01 0.13 -0.04 4.32 4.53 2q6nD1 THR 452 HG23 0.08 -0.04 -0.07 -0.04 1.22 1.15 2q6nD1 ILE 453 H 0.07 0.65 -0.19 -0.55 8.25 8.23 2q6nD1 ILE 453 HA 0.12 -0.05 0.32 -0.75 4.18 3.82 2q6nD1 ILE 453 HB 0.13 -0.02 0.04 -0.04 1.89 1.99 2q6nD1 ILE 453 HG12 -0.01 -0.08 -0.06 -0.04 1.49 1.30 2q6nD1 ILE 453 HG13 0.13 0.27 0.01 -0.04 1.21 1.59 2q6nD1 ILE 453 HG23 -0.21 0.00 -0.18 -0.04 0.93 0.49 2q6nD1 ILE 453 HD13 0.18 -0.04 -0.16 -0.04 0.88 0.82 2q6nD1 LEU 454 H -0.02 0.17 -0.11 -0.55 8.37 7.86 2q6nD1 LEU 454 HA 0.09 0.15 0.31 -0.75 4.35 4.14 2q6nD1 LEU 454 HB2 -0.12 0.09 0.13 -0.04 1.64 1.70 2q6nD1 LEU 454 HB3 -0.02 -0.03 -0.06 -0.04 1.64 1.50 2q6nD1 LEU 454 HG -0.10 -0.05 0.08 -0.04 1.64 1.52 2q6nD1 LEU 454 HD13 -0.23 -0.00 0.04 -0.04 0.93 0.69 2q6nD1 LEU 454 HD23 0.09 0.01 0.06 -0.04 0.89 1.00 2q6nD1 GLN 455 H -0.01 0.45 -0.52 -0.55 8.47 7.85 2q6nD1 GLN 455 HA -0.01 -0.06 0.33 -0.75 4.36 3.87 2q6nD1 GLN 455 HB2 -0.01 -0.06 0.05 -0.04 2.15 2.09 2q6nD1 GLN 455 HB3 -0.00 0.17 0.22 -0.04 2.02 2.37 2q6nD1 GLN 455 HG2 -0.03 0.02 -0.26 -0.04 2.40 2.09 2q6nD1 GLN 455 HG3 -0.00 0.05 0.00 -0.04 2.39 2.39 2q6nD1 GLN 455 HE21 0.02 0.34 0.05 -0.04 6.97 7.34 2q6nD1 GLN 455 HE22 0.02 0.05 -0.12 -0.04 7.69 7.60 2q6nD1 ASN 456 H -0.04 0.30 0.09 -0.55 8.53 8.34 2q6nD1 ASN 456 HA -0.17 0.04 0.60 -0.75 4.76 4.47 2q6nD1 ASN 456 HB2 -0.45 -0.03 0.20 -0.04 2.88 2.56 2q6nD1 ASN 456 HB3 -0.56 -0.10 0.07 -0.04 2.79 2.15 2q6nD1 ASN 456 HD21 -0.05 -0.05 0.00 -0.04 7.03 6.89 2q6nD1 ASN 456 HD22 -0.11 0.05 0.04 -0.04 7.74 7.68 2q6nD1 PHE 457 H 0.03 0.27 0.09 -0.55 8.34 8.17 2q6nD1 PHE 457 HA 0.00 0.16 0.67 -0.75 4.62 4.70 2q6nD1 PHE 457 HB2 -0.05 -0.05 -0.10 -0.04 3.15 2.91 2q6nD1 PHE 457 HB3 0.14 -0.01 -0.10 -0.04 3.06 3.05 2q6nD1 PHE 457 HD2 -0.04 0.05 -0.24 -0.04 7.28 7.01 2q6nD1 PHE 457 HE2 -0.02 -0.09 -0.08 -0.04 7.38 7.15 2q6nD1 PHE 457 HZ -0.02 0.15 -0.11 -0.04 7.32 7.30 2q6nD1 SER 458 H 0.20 0.65 0.32 -0.55 8.46 9.08 2q6nD1 SER 458 HA 0.11 0.17 0.81 -0.75 4.49 4.83 2q6nD1 SER 458 HB2 0.03 0.07 -0.05 -0.04 3.95 3.97 2q6nD1 SER 458 HB3 0.05 -0.08 -0.01 -0.04 3.93 3.85 2q6nD1 ILE 459 H 0.06 0.15 0.19 -0.55 8.25 8.10 2q6nD1 ILE 459 HA -0.10 0.42 1.32 -0.75 4.18 5.07 2q6nD1 ILE 459 HB -0.19 -0.03 0.02 -0.04 1.89 1.66 2q6nD1 ILE 459 HG12 0.09 -0.05 0.07 -0.04 1.49 1.55 2q6nD1 ILE 459 HG13 0.02 0.02 -0.25 -0.04 1.21 0.96 2q6nD1 ILE 459 HG23 0.07 0.00 -0.25 -0.04 0.93 0.71 2q6nD1 ILE 459 HD13 0.19 0.05 -0.19 -0.04 0.88 0.89 2q6nD1 ALA 460 H -0.16 0.40 0.34 -0.55 8.40 8.44 2q6nD1 ALA 460 HA -0.04 0.09 0.49 -0.75 4.34 4.13 2q6nD1 ALA 460 HB3 -0.03 0.04 0.01 -0.04 1.41 1.39 2q6nD1 SER 461 H -0.03 0.38 0.26 -0.55 8.46 8.53 2q6nD1 SER 461 HA -0.05 0.09 0.57 -0.75 4.49 4.35 2q6nD1 SER 461 HB2 -0.01 0.12 0.21 -0.04 3.95 4.23 2q6nD1 SER 461 HB3 -0.03 0.03 -0.09 -0.04 3.93 3.81 2q6nD1 PRO 462 HA -0.01 0.09 0.42 -0.51 4.44 4.43 2q6nD1 PRO 462 HB2 -0.01 0.02 0.15 -0.04 2.28 2.40 2q6nD1 PRO 462 HB3 -0.01 0.01 0.12 -0.04 2.02 2.09 2q6nD1 PRO 462 HG2 -0.01 0.05 -0.03 -0.04 2.03 2.00 2q6nD1 PRO 462 HG3 -0.02 0.02 0.05 -0.04 2.03 2.05 2q6nD1 PRO 462 HD2 -0.02 0.16 0.21 -0.04 3.68 3.99 2q6nD1 PRO 462 HD3 -0.03 0.11 0.13 -0.04 3.65 3.82 2q6nD1 VAL 463 H -0.01 0.11 -0.88 -0.55 8.24 6.91 2q6nD1 VAL 463 HA -0.01 0.22 0.92 -0.75 4.13 4.51 2q6nD1 VAL 463 HB -0.02 -0.01 -0.07 -0.04 2.12 1.98 2q6nD1 VAL 463 HG13 -0.01 0.02 -0.13 -0.04 0.97 0.80 2q6nD1 VAL 463 HG23 0.01 -0.01 -0.12 -0.04 0.95 0.80 2q6nD1 PRO 464 HA -0.03 0.16 0.50 -0.51 4.44 4.57 2q6nD1 PRO 464 HB2 -0.02 -0.04 0.01 -0.04 2.28 2.19 2q6nD1 PRO 464 HB3 -0.02 0.03 0.06 -0.04 2.02 2.04 2q6nD1 PRO 464 HG2 -0.01 0.02 0.05 -0.04 2.03 2.05 2q6nD1 PRO 464 HG3 -0.01 0.06 -0.00 -0.04 2.03 2.03 2q6nD1 PRO 464 HD2 -0.01 0.07 0.18 -0.04 3.68 3.87 2q6nD1 PRO 464 HD3 -0.01 0.33 0.23 -0.04 3.65 4.15 2q6nD1 PRO 465 HA -0.08 0.02 0.40 -0.51 4.44 4.27 2q6nD1 PRO 465 HB2 -0.10 -0.11 0.17 -0.04 2.28 2.20 2q6nD1 PRO 465 HB3 -0.15 0.52 0.28 -0.04 2.02 2.63 2q6nD1 PRO 465 HG2 -0.05 -0.04 0.14 -0.04 2.03 2.04 2q6nD1 PRO 465 HG3 -0.05 0.27 0.09 -0.04 2.03 2.29 2q6nD1 PRO 465 HD2 -0.04 0.02 0.23 -0.04 3.68 3.86 2q6nD1 PRO 465 HD3 -0.03 0.24 0.28 -0.04 3.65 4.10 2q6nD1 GLU 466 H -0.06 0.07 -0.27 -0.55 8.60 7.79 2q6nD1 GLU 466 HA -0.07 0.18 0.65 -0.75 4.29 4.30 2q6nD1 GLU 466 HB2 -0.03 0.01 0.21 -0.04 2.09 2.23 2q6nD1 GLU 466 HB3 -0.06 -0.01 0.10 -0.04 1.99 1.98 2q6nD1 GLU 466 HG2 -0.03 0.05 -0.14 -0.04 2.34 2.17 2q6nD1 GLU 466 HG3 -0.03 -0.02 0.02 -0.04 2.34 2.27 2q6nD1 ASP 467 H -0.04 0.24 -0.55 -0.55 8.40 7.50 2q6nD1 ASP 467 HA -0.02 0.11 0.81 -0.75 4.63 4.78 2q6nD1 ASP 467 HB2 -0.02 0.08 0.02 -0.04 2.71 2.74 2q6nD1 ASP 467 HB3 -0.02 -0.06 -0.06 -0.04 2.70 2.52 2q6nD1 ILE 468 H -0.04 0.11 0.01 -0.55 8.25 7.77 2q6nD1 ILE 468 HA -0.04 -0.01 0.40 -0.75 4.18 3.77 2q6nD1 ILE 468 HB -0.06 0.07 0.16 -0.04 1.89 2.03 2q6nD1 ILE 468 HG12 -0.06 0.02 -0.15 -0.04 1.49 1.26 2q6nD1 ILE 468 HG13 -0.08 -0.07 -0.06 -0.04 1.21 0.96 2q6nD1 ILE 468 HG23 -0.12 0.03 -0.16 -0.04 0.93 0.63 2q6nD1 ILE 468 HD13 -0.06 0.01 -0.12 -0.04 0.88 0.67 2q6nD1 ASP 469 H -0.02 0.15 0.19 -0.55 8.40 8.17 2q6nD1 ASP 469 HA 0.01 0.10 0.80 -0.75 4.63 4.78 2q6nD1 ASP 469 HB2 0.01 0.08 0.06 -0.04 2.71 2.82 2q6nD1 ASP 469 HB3 0.01 0.01 0.17 -0.04 2.70 2.85 2q6nD1 LEU 470 H 0.03 0.15 0.10 -0.55 8.37 8.10 2q6nD1 LEU 470 HA 0.01 0.20 0.66 -0.75 4.35 4.47 2q6nD1 LEU 470 HB2 0.08 -0.02 -0.01 -0.04 1.64 1.65 2q6nD1 LEU 470 HB3 0.15 0.05 0.05 -0.04 1.64 1.84 2q6nD1 LEU 470 HG -0.02 0.00 -0.16 -0.04 1.64 1.42 2q6nD1 LEU 470 HD13 0.02 -0.00 -0.05 -0.04 0.93 0.86 2q6nD1 LEU 470 HD23 -0.31 0.04 -0.17 -0.04 0.89 0.40 2q6nD1 THR 471 H 0.06 -0.05 -0.19 -0.55 8.28 7.55 2q6nD1 THR 471 HA 0.08 0.10 0.36 -0.75 4.39 4.18 2q6nD1 THR 471 HB 0.05 -0.02 -0.06 -0.04 4.32 4.25 2q6nD1 THR 471 HG23 0.05 0.03 -0.06 -0.04 1.22 1.20 2q6nD1 PRO 472 HA 0.10 0.13 0.44 -0.51 4.44 4.60 2q6nD1 PRO 472 HB2 0.03 -0.09 -0.08 -0.04 2.28 2.11 2q6nD1 PRO 472 HB3 0.04 -0.04 0.02 -0.04 2.02 2.00 2q6nD1 PRO 472 HG2 0.02 -0.00 0.05 -0.04 2.03 2.05 2q6nD1 PRO 472 HG3 0.04 0.18 0.01 -0.04 2.03 2.22 2q6nD1 PRO 472 HD2 0.05 -0.00 0.14 -0.04 3.68 3.83 2q6nD1 PRO 472 HD3 0.08 0.15 0.21 -0.04 3.65 4.04 2q6nD1 ARG 473 H 0.10 0.33 0.27 -0.55 8.46 8.61 2q6nD1 ARG 473 HA 0.06 0.01 0.33 -0.75 4.34 3.99 2q6nD1 ARG 473 HB2 0.10 -0.04 0.13 -0.04 1.90 2.05 2q6nD1 ARG 473 HB3 0.09 0.03 -0.03 -0.04 1.80 1.85 2q6nD1 ARG 473 HG2 0.05 -0.03 -0.04 -0.04 1.67 1.62 2q6nD1 ARG 473 HG3 0.06 0.00 0.10 -0.04 1.67 1.79 2q6nD1 ARG 473 HD2 0.07 -0.03 0.02 -0.04 3.22 3.24 2q6nD1 ARG 473 HD3 0.10 -0.07 0.09 -0.04 3.22 3.29 2q6nD1 GLU 474 H 0.05 0.27 -0.37 -0.55 8.60 8.01 2q6nD1 GLU 474 HA 0.02 0.09 0.69 -0.75 4.29 4.34 2q6nD1 GLU 474 HB2 0.01 -0.03 -0.26 -0.04 2.09 1.76 2q6nD1 GLU 474 HB3 -0.01 -0.06 -0.04 -0.04 1.99 1.84 2q6nD1 GLU 474 HG2 -0.03 0.15 -0.17 -0.04 2.34 2.25 2q6nD1 GLU 474 HG3 -0.01 0.19 -0.35 -0.04 2.34 2.12 2q6nD1 SER 475 H 0.02 0.17 0.09 -0.55 8.46 8.19 2q6nD1 SER 475 HA -0.04 0.29 1.10 -0.75 4.49 5.09 2q6nD1 SER 475 HB2 0.01 0.06 -0.11 -0.04 3.95 3.86 2q6nD1 SER 475 HB3 0.01 -0.05 0.19 -0.04 3.93 4.05 2q6nD1 GLY 476 H -0.12 0.64 0.20 -0.55 8.43 8.60 2q6nD1 GLY 476 HA2 -0.02 0.02 0.82 -0.51 4.01 4.33 2q6nD1 GLY 476 HA3 -0.05 0.05 0.48 -0.51 4.01 3.98 2q6nD1 VAL 477 H -0.05 0.23 0.17 -0.55 8.24 8.03 2q6nD1 VAL 477 HA -0.45 0.03 0.36 -0.75 4.13 3.32 2q6nD1 VAL 477 HB 0.15 -0.02 0.11 -0.04 2.12 2.32 2q6nD1 VAL 477 HG13 -0.16 0.02 -0.18 -0.04 0.97 0.60 2q6nD1 VAL 477 HG23 0.14 0.02 -0.05 -0.04 0.95 1.02 2q6nD1 GLY 478 H -0.27 -0.06 -0.46 -0.55 8.43 7.09 2q6nD1 GLY 478 HA2 -0.08 0.24 1.01 -0.51 4.01 4.67 2q6nD1 GLY 478 HA3 -0.21 -0.02 0.25 -0.51 4.01 3.52 2q6nD1 ASN 479 H 0.04 0.88 0.30 -0.55 8.53 9.20 2q6nD1 ASN 479 HA -0.03 0.12 1.00 -0.75 4.76 5.10 2q6nD1 ASN 479 HB2 -0.06 0.05 -0.01 -0.04 2.88 2.81 2q6nD1 ASN 479 HB3 -0.05 0.01 -0.08 -0.04 2.79 2.63 2q6nD1 ASN 479 HD21 -0.08 -0.21 0.00 -0.04 7.03 6.70 2q6nD1 ASN 479 HD22 -0.10 0.93 0.12 -0.04 7.74 8.65 2q6nD1 VAL 480 H 0.04 0.67 0.24 -0.55 8.24 8.65 2q6nD1 VAL 480 HA 0.17 0.21 0.90 -0.75 4.13 4.66 2q6nD1 VAL 480 HB 0.06 -0.09 0.13 -0.04 2.12 2.18 2q6nD1 VAL 480 HG13 0.15 -0.00 -0.20 -0.04 0.97 0.88 2q6nD1 VAL 480 HG23 0.08 -0.01 -0.24 -0.04 0.95 0.74 2q6nD1 PRO 481 HA 0.22 0.18 0.43 -0.51 4.44 4.75 2q6nD1 PRO 481 HB2 0.29 -0.06 0.03 -0.04 2.28 2.49 2q6nD1 PRO 481 HB3 0.38 0.06 0.03 -0.04 2.02 2.45 2q6nD1 PRO 481 HG2 0.22 0.12 0.16 -0.04 2.03 2.49 2q6nD1 PRO 481 HG3 0.15 0.11 0.02 -0.04 2.03 2.28 2q6nD1 PRO 481 HD2 0.22 -0.03 0.21 -0.04 3.68 4.04 2q6nD1 PRO 481 HD3 0.14 0.41 0.28 -0.04 3.65 4.44 2q6nD1 PRO 482 HA 0.15 -0.08 0.42 -0.51 4.44 4.42 2q6nD1 PRO 482 HB2 0.11 0.07 0.03 -0.04 2.28 2.44 2q6nD1 PRO 482 HB3 0.09 0.02 0.16 -0.04 2.02 2.25 2q6nD1 PRO 482 HG2 0.07 -0.04 -0.05 -0.04 2.03 1.97 2q6nD1 PRO 482 HG3 0.06 0.24 0.06 -0.04 2.03 2.35 2q6nD1 PRO 482 HD2 0.17 0.06 0.11 -0.04 3.68 3.98 2q6nD1 PRO 482 HD3 0.13 0.39 0.17 -0.04 3.65 4.30 2q6nD1 SER 483 H 0.15 0.04 0.18 -0.55 8.46 8.28 2q6nD1 SER 483 HA 0.17 0.09 0.60 -0.75 4.49 4.59 2q6nD1 SER 483 HB2 0.03 -0.04 0.03 -0.04 3.95 3.93 2q6nD1 SER 483 HB3 0.13 -0.00 0.09 -0.04 3.93 4.11 2q6nD1 TYR 484 H -0.10 0.21 0.18 -0.55 8.29 8.02 2q6nD1 TYR 484 HA -0.00 0.09 0.58 -0.75 4.56 4.48 2q6nD1 TYR 484 HB2 -0.01 0.01 0.02 -0.04 3.06 3.04 2q6nD1 TYR 484 HB3 0.02 0.12 -0.30 -0.04 2.98 2.77 2q6nD1 TYR 484 HD2 0.01 0.16 -0.25 -0.04 7.15 7.03 2q6nD1 TYR 484 HE2 0.07 -0.01 -0.26 -0.04 6.85 6.61 2q6nD1 GLN 485 H 0.03 0.16 0.14 -0.55 8.47 8.25 2q6nD1 GLN 485 HA -0.22 0.24 1.00 -0.75 4.36 4.62 2q6nD1 GLN 485 HB2 -0.04 -0.06 0.06 -0.04 2.15 2.07 2q6nD1 GLN 485 HB3 -0.09 0.10 -0.12 -0.04 2.02 1.86 2q6nD1 GLN 485 HG2 -0.10 -0.02 -0.23 -0.04 2.40 2.01 2q6nD1 GLN 485 HG3 -0.05 -0.10 -0.12 -0.04 2.39 2.09 2q6nD1 GLN 485 HE21 -0.04 -0.03 -0.01 -0.04 6.97 6.85 2q6nD1 GLN 485 HE22 -0.06 -0.07 -0.08 -0.04 7.69 7.44 2q6nD1 ILE 486 H -0.24 0.51 0.26 -0.55 8.25 8.23 2q6nD1 ILE 486 HA -0.14 0.17 0.86 -0.75 4.18 4.32 2q6nD1 ILE 486 HB -0.03 0.04 -0.31 -0.04 1.89 1.54 2q6nD1 ILE 486 HG12 -0.66 0.07 -0.19 -0.04 1.49 0.68 2q6nD1 ILE 486 HG13 -0.18 0.05 0.01 -0.04 1.21 1.05 2q6nD1 ILE 486 HG23 -0.47 -0.04 -0.08 -0.04 0.93 0.30 2q6nD1 ILE 486 HD13 -0.19 -0.00 -0.12 -0.04 0.88 0.52 2q6nD1 ARG 487 H -0.21 0.65 0.36 -0.55 8.46 8.71 2q6nD1 ARG 487 HA -0.18 0.23 0.82 -0.75 4.34 4.47 2q6nD1 ARG 487 HB2 -0.10 0.03 0.12 -0.04 1.90 1.91 2q6nD1 ARG 487 HB3 -0.07 0.06 -0.12 -0.04 1.80 1.63 2q6nD1 ARG 487 HG2 -0.07 0.06 -0.29 -0.04 1.67 1.33 2q6nD1 ARG 487 HG3 -0.08 -0.10 -0.06 -0.04 1.67 1.38 2q6nD1 ARG 487 HD2 -0.04 -0.06 -0.08 -0.04 3.22 3.00 2q6nD1 ARG 487 HD3 -0.03 0.07 -0.05 -0.04 3.22 3.17 2q6nD1 PHE 488 H -0.05 0.25 0.11 -0.55 8.34 8.10 2q6nD1 PHE 488 HA -0.07 0.34 0.97 -0.75 4.62 5.11 2q6nD1 PHE 488 HB2 -0.30 -0.04 0.20 -0.04 3.15 2.97 2q6nD1 PHE 488 HB3 -0.43 0.03 0.03 -0.04 3.06 2.64 2q6nD1 PHE 488 HD2 -0.22 0.07 -0.11 -0.04 7.28 6.98 2q6nD1 PHE 488 HE2 -0.48 -0.05 -0.13 -0.04 7.38 6.69 2q6nD1 PHE 488 HZ -0.87 -0.03 -0.10 -0.04 7.32 6.28 2q6nD1 LEU 489 H 0.12 0.52 0.18 -0.55 8.37 8.64 2q6nD1 LEU 489 HA 0.13 0.03 0.74 -0.75 4.35 4.49 2q6nD1 LEU 489 HB2 0.06 0.01 0.02 -0.04 1.64 1.68 2q6nD1 LEU 489 HB3 0.05 0.01 0.04 -0.04 1.64 1.70 2q6nD1 LEU 489 HG 0.01 0.06 -0.18 -0.04 1.64 1.48 2q6nD1 LEU 489 HD13 0.01 -0.01 -0.09 -0.04 0.93 0.80 2q6nD1 LEU 489 HD23 0.03 -0.01 -0.10 -0.04 0.89 0.78 2q6nD1 ALA 490 H 0.09 0.04 0.17 -0.55 8.40 8.16 2q6nD1 ALA 490 HA -0.13 0.15 0.44 -0.75 4.34 4.04 2q6nD1 ALA 490 HB3 -0.08 -0.00 0.04 -0.04 1.41 1.32 2q6nD1 ARG 491 H -0.29 0.31 0.19 -0.55 8.46 8.12 2q6nD1 ARG 491 HA -0.25 0.01 0.87 -0.75 4.34 4.21 2q6nD1 ARG 491 HB2 -0.14 0.37 0.34 -0.04 1.90 2.43 2q6nD1 ARG 491 HB3 -0.09 -0.13 0.07 -0.04 1.80 1.61 2q6nD1 ARG 491 HG2 -0.05 -0.16 -0.03 -0.04 1.67 1.39 2q6nD1 ARG 491 HG3 -0.05 -0.04 -0.22 -0.04 1.67 1.32 2q6nD1 ARG 491 HD2 0.01 -0.17 -0.16 -0.04 3.22 2.86 2q6nD1 ARG 491 HD3 -0.03 0.36 -0.37 -0.04 3.22 3.14 2q6nD1 HIS 492 H -0.26 0.12 0.02 -0.55 8.41 7.74 2q6nD1 HIS 492 HA -0.02 0.20 0.52 -0.75 4.63 4.57 2q6nD1 HIS 492 HB2 0.00 0.01 0.07 -0.04 3.26 3.30 2q6nD1 HIS 492 HB3 -0.00 0.00 0.05 -0.04 3.20 3.20 2q6nD1 HIS 492 HD2 0.01 0.01 0.00 -0.04 6.97 6.94 2q6nD1 HIS 492 HE1 0.01 -0.02 -0.09 -0.04 7.75 7.61