============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 91 rings ring int. center anis. iso. PHE 16 1.000 -22.233 7.939 126.844 -99.200 -91.000 HIS 27 0.900 -20.641 15.430 131.282 -99.200 -91.000 PHE 31 1.000 -13.959 9.320 122.566 -99.200 -91.000 TYR 40 0.840 -8.404 0.842 120.267 -99.200 -91.000 HIS 44 0.900 -5.534 4.529 113.319 -99.200 -91.000 TRP 48 1.040 -1.636 11.241 118.521 -99.200 -91.000 TRP6 48 1.020 -1.732 13.110 117.108 -99.200 -91.000 PHE 58 1.000 -9.845 12.651 115.458 -99.200 -91.000 HIS 63 0.900 -21.028 1.193 118.021 -99.200 -91.000 PHE 69 1.000 -42.716 1.436 120.241 -99.200 -91.000 PHE 78 1.000 -13.786 19.248 118.073 -99.200 -91.000 TYR 81 0.840 -9.828 26.378 120.433 -99.200 -91.000 PHE 99 1.000 -18.610 25.580 122.837 -99.200 -91.000 PHE 106 1.000 -31.064 6.992 121.728 -99.200 -91.000 HIS 114 0.900 -27.985 6.959 117.491 -99.200 -91.000 TRP 116 1.040 -20.032 15.466 114.024 -99.200 -91.000 TRP6 116 1.020 -19.418 16.689 115.951 -99.200 -91.000 PHE 118 1.000 -14.929 15.854 114.814 -99.200 -91.000 TYR 120 0.840 -8.084 18.910 116.311 -99.200 -91.000 HIS 126 0.900 -5.570 23.602 116.451 -99.200 -91.000 TRP 131 1.040 5.804 15.360 121.928 -99.200 -91.000 TRP6 131 1.020 7.847 16.345 121.248 -99.200 -91.000 TYR 141 0.840 -17.397 19.090 127.233 -99.200 -91.000 PHE 142 1.000 -20.537 11.443 123.013 -99.200 -91.000 PHE 143 1.000 -25.564 18.402 125.087 -99.200 -91.000 TRP 156 1.040 -30.230 3.620 127.677 -99.200 -91.000 TRP6 156 1.020 -28.968 4.202 125.774 -99.200 -91.000 HIS 163 0.900 -14.686 3.662 114.059 -99.200 -91.000 PHE 173 1.000 -0.421 24.647 116.111 -99.200 -91.000 TRP 181 1.040 -11.149 43.593 110.348 -99.200 -91.000 TRP6 181 1.020 -12.750 42.549 111.745 -99.200 -91.000 PHE 189 1.000 -21.505 32.543 108.349 -99.200 -91.000 TYR 194 0.840 -28.454 20.089 115.543 -99.200 -91.000 TYR 195 0.840 -32.232 28.364 116.570 -99.200 -91.000 TYR 213 0.840 -35.747 35.339 110.198 -99.200 -91.000 PHE 215 1.000 -30.295 33.366 112.647 -99.200 -91.000 HIS 221 0.900 -28.193 30.894 124.235 -99.200 -91.000 HIS 225 0.900 -25.057 37.388 129.366 -99.200 -91.000 TYR 229 0.840 -16.498 31.550 112.244 -99.200 -91.000 TRP 240 1.040 -30.248 38.448 109.292 -99.200 -91.000 TRP6 240 1.020 -30.640 36.171 108.867 -99.200 -91.000 PHE 255 1.000 -46.687 3.610 122.149 -99.200 -91.000 PHE 260 1.000 -43.788 20.366 112.660 -99.200 -91.000 PHE 263 1.000 -46.595 30.920 110.350 -99.200 -91.000 TRP 265 1.040 -46.291 35.927 112.724 -99.200 -91.000 TRP6 265 1.020 -47.988 36.740 111.297 -99.200 -91.000 TRP 278 1.040 -55.643 33.803 101.361 -99.200 -91.000 TRP6 278 1.020 -56.035 35.979 100.546 -99.200 -91.000 HIS 281 0.900 -48.959 27.014 102.566 -99.200 -91.000 HIS 285 0.900 -48.007 15.956 107.039 -99.200 -91.000 PHE 290 1.000 -36.554 24.963 107.985 -99.200 -91.000 HIS 299 0.900 -36.489 41.342 101.011 -99.200 -91.000 PHE 308 1.000 -36.378 45.404 114.862 -99.200 -91.000 HIS 325 0.900 -46.740 9.921 124.274 -99.200 -91.000 TYR 329 0.840 -44.428 15.834 116.998 -99.200 -91.000 PHE 331 1.000 -41.141 21.026 116.459 -99.200 -91.000 HIS 334 0.900 -28.592 21.631 111.650 -99.200 -91.000 TRP 338 1.040 -26.485 33.832 105.888 -99.200 -91.000 TRP6 338 1.020 -27.137 35.919 105.034 -99.200 -91.000 HIS 345 0.900 -29.424 44.154 104.564 -99.200 -91.000 PHE 349 1.000 -19.584 49.963 116.002 -99.200 -91.000 TYR 355 0.840 -13.873 47.485 114.006 -99.200 -91.000 TRP 357 1.040 -8.621 46.017 123.600 -99.200 -91.000 TRP6 357 1.020 -6.292 45.709 123.450 -99.200 -91.000 PHE 358 1.000 -7.122 49.305 127.176 -99.200 -91.000 PHE 374 1.000 -2.231 52.446 133.138 -99.200 -91.000 TYR 379 0.840 -2.275 38.206 125.898 -99.200 -91.000 HIS 381 0.900 -5.486 41.055 126.862 -99.200 -91.000 PHE 383 1.000 -5.176 46.800 129.766 -99.200 -91.000 TRP 399 1.040 -19.367 41.091 120.168 -99.200 -91.000 TRP6 399 1.020 -20.821 42.494 118.955 -99.200 -91.000 TRP 406 1.040 -5.350 28.429 117.662 -99.200 -91.000 TRP6 406 1.020 -3.276 28.136 118.742 -99.200 -91.000 HIS 407 0.900 -6.454 37.042 118.629 -99.200 -91.000 TYR 408 0.840 0.890 35.792 112.544 -99.200 -91.000 TRP 417 1.040 -1.840 60.313 125.845 -99.200 -91.000 TRP6 417 1.020 -0.658 62.273 126.394 -99.200 -91.000 TYR 436 0.840 10.527 39.014 122.748 -99.200 -91.000 TRP 439 1.040 9.883 47.951 132.318 -99.200 -91.000 TRP6 439 1.020 10.413 49.041 130.298 -99.200 -91.000 TYR 442 0.840 15.978 41.363 123.898 -99.200 -91.000 TRP 443 1.040 13.554 49.983 123.943 -99.200 -91.000 TRP6 443 1.020 12.780 51.023 125.915 -99.200 -91.000 TYR 450 0.840 2.314 69.607 127.786 -99.200 -91.000 PHE 462 1.000 6.555 30.965 118.977 -99.200 -91.000 TYR 466 0.840 -9.644 34.893 123.641 -99.200 -91.000 TYR 480 0.840 0.423 53.237 126.638 -99.200 -91.000 PHE 505 1.000 -10.039 37.442 113.527 -99.200 -91.000 TRP 506 1.040 -5.480 30.002 111.608 -99.200 -91.000 TRP6 506 1.020 -4.281 32.032 111.685 -99.200 -91.000 PHE 513 1.000 -20.745 37.202 127.383 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a6cA1 ALA 1 HA -0.00 0.01 0.09 -0.75 4.34 3.69 1a6cA1 ALA 1 HB3 -0.00 -0.02 0.01 -0.04 1.41 1.36 1a6cA1 VAL 2 H -0.00 0.17 0.06 -0.55 8.24 7.92 1a6cA1 VAL 2 HA -0.00 -0.10 0.34 -0.75 4.13 3.61 1a6cA1 VAL 2 HB 0.00 0.03 0.07 -0.04 2.12 2.18 1a6cA1 VAL 2 HG13 0.00 -0.00 -0.01 -0.04 0.97 0.92 1a6cA1 VAL 2 HG23 -0.00 0.01 0.09 -0.04 0.95 1.01 1a6cA1 THR 3 H 0.00 -0.01 0.20 -0.55 8.28 7.92 1a6cA1 THR 3 HA 0.00 0.22 0.78 -0.75 4.39 4.64 1a6cA1 THR 3 HB 0.00 -0.02 -0.04 -0.04 4.32 4.22 1a6cA1 THR 3 HG23 -0.00 0.03 0.03 -0.04 1.22 1.24 1a6cA1 VAL 4 H 0.00 -0.01 0.05 -0.55 8.24 7.73 1a6cA1 VAL 4 HA 0.00 0.09 0.66 -0.75 4.13 4.13 1a6cA1 VAL 4 HB 0.00 0.04 0.03 -0.04 2.12 2.15 1a6cA1 VAL 4 HG13 0.00 -0.01 0.04 -0.04 0.97 0.96 1a6cA1 VAL 4 HG23 0.00 -0.02 0.10 -0.04 0.95 0.99 1a6cA1 VAL 5 H 0.01 0.27 0.21 -0.55 8.24 8.19 1a6cA1 VAL 5 HA 0.01 0.11 0.67 -0.75 4.13 4.17 1a6cA1 VAL 5 HB 0.01 0.02 0.02 -0.04 2.12 2.12 1a6cA1 VAL 5 HG13 0.01 0.06 0.05 -0.04 0.97 1.05 1a6cA1 VAL 5 HG23 0.00 -0.04 -0.39 -0.04 0.95 0.48 1a6cA1 PRO 6 HA 0.03 0.10 0.68 -0.51 4.44 4.74 1a6cA1 PRO 6 HB2 0.02 -0.01 0.01 -0.04 2.28 2.26 1a6cA1 PRO 6 HB3 0.01 0.02 0.09 -0.04 2.02 2.10 1a6cA1 PRO 6 HG2 0.01 0.03 0.05 -0.04 2.03 2.08 1a6cA1 PRO 6 HG3 0.00 0.03 0.05 -0.04 2.03 2.08 1a6cA1 PRO 6 HD2 0.01 0.12 0.21 -0.04 3.68 3.98 1a6cA1 PRO 6 HD3 0.01 0.12 0.06 -0.04 3.65 3.80 1a6cA1 ASP 7 H 0.06 0.13 0.08 -0.55 8.40 8.13 1a6cA1 ASP 7 HA 0.05 0.27 0.94 -0.75 4.63 5.14 1a6cA1 ASP 7 HB2 0.07 0.09 -0.06 -0.04 2.71 2.77 1a6cA1 ASP 7 HB3 0.11 -0.03 0.21 -0.04 2.70 2.96 1a6cA1 PRO 8 HA 0.02 0.06 0.30 -0.51 4.44 4.31 1a6cA1 PRO 8 HB2 0.00 0.05 -0.00 -0.04 2.28 2.28 1a6cA1 PRO 8 HB3 -0.00 0.00 0.07 -0.04 2.02 2.05 1a6cA1 PRO 8 HG2 0.04 0.03 0.01 -0.04 2.03 2.07 1a6cA1 PRO 8 HG3 0.02 0.07 0.02 -0.04 2.03 2.10 1a6cA1 PRO 8 HD2 0.04 0.16 0.17 -0.04 3.68 4.00 1a6cA1 PRO 8 HD3 0.03 0.19 -0.09 -0.04 3.65 3.73 1a6cA1 THR 9 H 0.11 0.06 -0.31 -0.55 8.28 7.60 1a6cA1 THR 9 HA 0.27 0.13 0.56 -0.75 4.39 4.59 1a6cA1 THR 9 HB 0.09 0.08 0.10 -0.04 4.32 4.56 1a6cA1 THR 9 HG23 0.04 -0.01 -0.00 -0.04 1.22 1.21 1a6cA1 CYS 10 H 0.20 0.31 -0.18 -0.55 8.50 8.29 1a6cA1 CYS 10 HA -0.15 0.16 0.58 -0.75 4.58 4.41 1a6cA1 CYS 10 HB2 0.10 -0.05 0.15 -0.04 2.97 3.13 1a6cA1 CYS 10 HB3 0.12 0.02 0.10 -0.04 2.97 3.18 1a6cA1 CYS 11 H -0.29 0.67 0.39 -0.55 8.50 8.72 1a6cA1 CYS 11 HA 0.18 0.19 0.93 -0.75 4.58 5.12 1a6cA1 CYS 11 HB2 -0.09 -0.05 -0.18 -0.04 2.97 2.62 1a6cA1 CYS 11 HB3 -0.11 -0.11 -0.22 -0.04 2.97 2.49 1a6cA1 GLY 12 H -0.28 0.20 0.28 -0.55 8.43 8.08 1a6cA1 GLY 12 HA2 -0.45 0.13 0.42 -0.51 4.01 3.61 1a6cA1 GLY 12 HA3 -0.07 0.02 0.21 -0.51 4.01 3.66 1a6cA1 THR 13 H -0.14 0.26 0.23 -0.55 8.28 8.08 1a6cA1 THR 13 HA 0.02 0.26 0.96 -0.75 4.39 4.88 1a6cA1 THR 13 HB -0.04 0.02 0.11 -0.04 4.32 4.36 1a6cA1 THR 13 HG23 -0.11 0.01 -0.06 -0.04 1.22 1.03 1a6cA1 LEU 14 H -0.02 0.56 0.41 -0.55 8.37 8.77 1a6cA1 LEU 14 HA -0.12 0.06 0.60 -0.75 4.35 4.13 1a6cA1 LEU 14 HB2 -0.38 0.04 0.00 -0.04 1.64 1.27 1a6cA1 LEU 14 HB3 0.22 -0.04 -0.06 -0.04 1.64 1.72 1a6cA1 LEU 14 HG 0.02 0.02 -0.24 -0.04 1.64 1.40 1a6cA1 LEU 14 HD13 0.01 -0.03 0.16 -0.04 0.93 1.03 1a6cA1 LEU 14 HD23 0.46 -0.04 -0.20 -0.04 0.89 1.08 1a6cA1 SER 15 H -0.08 0.32 0.26 -0.55 8.46 8.40 1a6cA1 SER 15 HA -0.42 0.31 0.97 -0.75 4.49 4.60 1a6cA1 SER 15 HB2 -0.14 0.00 0.02 -0.04 3.95 3.79 1a6cA1 SER 15 HB3 -0.14 0.01 0.01 -0.04 3.93 3.78 1a6cA1 PHE 16 H -0.64 0.68 0.37 -0.55 8.34 8.21 1a6cA1 PHE 16 HA -0.10 0.07 0.65 -0.75 4.62 4.49 1a6cA1 PHE 16 HB2 -0.14 0.20 0.02 -0.04 3.15 3.18 1a6cA1 PHE 16 HB3 -0.10 0.04 0.00 -0.04 3.06 2.96 1a6cA1 PHE 16 HD2 -0.20 0.01 -0.34 -0.04 7.28 6.71 1a6cA1 PHE 16 HE2 -0.52 -0.01 -0.23 -0.04 7.38 6.58 1a6cA1 PHE 16 HZ -0.57 0.00 -0.24 -0.04 7.32 6.48 1a6cA1 LYS 17 H 0.03 0.17 0.14 -0.55 8.42 8.20 1a6cA1 LYS 17 HA -0.15 0.14 0.69 -0.75 4.32 4.24 1a6cA1 LYS 17 HB2 -0.04 -0.01 0.06 -0.04 1.87 1.84 1a6cA1 LYS 17 HB3 -0.06 0.04 -0.16 -0.04 1.79 1.57 1a6cA1 LYS 17 HG2 -0.02 -0.05 0.01 -0.04 1.46 1.36 1a6cA1 LYS 17 HG3 -0.02 -0.00 -0.01 -0.04 1.46 1.39 1a6cA1 LYS 17 HD2 -0.02 0.05 -0.07 -0.04 1.69 1.61 1a6cA1 LYS 17 HD3 -0.05 0.01 -0.13 -0.04 1.68 1.46 1a6cA1 LYS 17 HE2 -0.03 -0.02 -0.11 -0.04 2.99 2.79 1a6cA1 LYS 17 HE3 -0.01 0.00 -0.04 -0.04 2.99 2.90 1a6cA1 VAL 18 H -0.58 0.68 0.16 -0.55 8.24 7.95 1a6cA1 VAL 18 HA -0.25 0.14 0.69 -0.75 4.13 3.96 1a6cA1 VAL 18 HB -1.83 -0.03 0.15 -0.04 2.12 0.37 1a6cA1 VAL 18 HG13 0.01 0.03 -0.06 -0.04 0.97 0.90 1a6cA1 VAL 18 HG23 -0.80 0.02 -0.08 -0.04 0.95 0.04 1a6cA1 PRO 19 HA -0.01 0.01 0.52 -0.51 4.44 4.45 1a6cA1 PRO 19 HB2 0.00 -0.03 -0.16 -0.04 2.28 2.05 1a6cA1 PRO 19 HB3 0.00 0.01 0.01 -0.04 2.02 1.99 1a6cA1 PRO 19 HG2 -0.03 0.05 0.01 -0.04 2.03 2.03 1a6cA1 PRO 19 HG3 -0.04 0.08 -0.02 -0.04 2.03 2.01 1a6cA1 PRO 19 HD2 -0.06 0.04 0.16 -0.04 3.68 3.78 1a6cA1 PRO 19 HD3 -0.11 0.41 0.27 -0.04 3.65 4.18 1a6cA1 LYS 20 H 0.06 0.12 0.08 -0.55 8.42 8.13 1a6cA1 LYS 20 HA 0.17 0.11 0.45 -0.75 4.32 4.30 1a6cA1 LYS 20 HB2 0.09 0.23 -0.01 -0.04 1.87 2.14 1a6cA1 LYS 20 HB3 0.12 -0.10 -0.33 -0.04 1.79 1.44 1a6cA1 LYS 20 HG2 0.05 -0.12 0.04 -0.04 1.46 1.39 1a6cA1 LYS 20 HG3 0.05 0.04 -0.19 -0.04 1.46 1.33 1a6cA1 LYS 20 HD2 0.05 0.21 -0.15 -0.04 1.69 1.76 1a6cA1 LYS 20 HD3 0.06 -0.11 -0.18 -0.04 1.68 1.41 1a6cA1 LYS 20 HE2 0.04 -0.06 -0.02 -0.04 2.99 2.91 1a6cA1 LYS 20 HE3 0.03 -0.00 -0.05 -0.04 2.99 2.93 1a6cA1 ASP 21 H 0.04 0.01 -0.24 -0.55 8.40 7.66 1a6cA1 ASP 21 HA 0.04 0.23 0.71 -0.75 4.63 4.85 1a6cA1 ASP 21 HB2 0.02 -0.06 0.04 -0.04 2.71 2.67 1a6cA1 ASP 21 HB3 0.02 0.03 0.14 -0.04 2.70 2.85 1a6cA1 ALA 22 H 0.05 0.30 -0.70 -0.55 8.40 7.51 1a6cA1 ALA 22 HA 0.01 -0.01 0.43 -0.75 4.34 4.02 1a6cA1 ALA 22 HB3 0.02 0.01 0.01 -0.04 1.41 1.41 1a6cA1 LYS 23 H 0.01 0.14 0.19 -0.55 8.42 8.20 1a6cA1 LYS 23 HA 0.00 0.21 0.99 -0.75 4.32 4.77 1a6cA1 LYS 23 HB2 0.00 -0.04 0.06 -0.04 1.87 1.86 1a6cA1 LYS 23 HB3 0.00 -0.02 -0.03 -0.04 1.79 1.69 1a6cA1 LYS 23 HG2 0.01 0.19 -0.31 -0.04 1.46 1.31 1a6cA1 LYS 23 HG3 0.00 -0.05 -0.07 -0.04 1.46 1.31 1a6cA1 LYS 23 HD2 0.00 -0.04 -0.00 -0.04 1.69 1.61 1a6cA1 LYS 23 HD3 0.00 0.14 0.09 -0.04 1.68 1.87 1a6cA1 LYS 23 HE2 0.02 -0.03 -0.46 -0.04 2.99 2.47 1a6cA1 LYS 23 HE3 0.01 -0.07 -0.12 -0.04 2.99 2.77 1a6cA1 LYS 24 H -0.00 0.20 0.18 -0.55 8.42 8.24 1a6cA1 LYS 24 HA 0.00 0.25 0.23 -0.75 4.32 4.05 1a6cA1 LYS 24 HB2 -0.01 -0.00 0.08 -0.04 1.87 1.90 1a6cA1 LYS 24 HB3 0.00 -0.07 0.10 -0.04 1.79 1.77 1a6cA1 LYS 24 HG2 0.01 -0.03 0.10 -0.04 1.46 1.50 1a6cA1 LYS 24 HG3 0.00 0.06 -0.17 -0.04 1.46 1.31 1a6cA1 LYS 24 HD2 -0.02 -0.02 -0.06 -0.04 1.69 1.55 1a6cA1 LYS 24 HD3 -0.02 -0.01 -0.00 -0.04 1.68 1.61 1a6cA1 LYS 24 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.90 1a6cA1 LYS 24 HE3 -0.03 0.04 -0.11 -0.04 2.99 2.85 1a6cA1 GLY 25 H 0.02 0.03 0.18 -0.55 8.43 8.11 1a6cA1 GLY 25 HA2 0.16 0.24 0.34 -0.51 4.01 4.23 1a6cA1 GLY 25 HA3 0.01 -0.16 0.55 -0.51 4.01 3.90 1a6cA1 LYS 26 H 0.04 0.57 -0.30 -0.55 8.42 8.19 1a6cA1 LYS 26 HA 0.04 -0.10 0.36 -0.75 4.32 3.87 1a6cA1 LYS 26 HB2 0.02 0.02 0.16 -0.04 1.87 2.03 1a6cA1 LYS 26 HB3 0.02 -0.05 0.09 -0.04 1.79 1.80 1a6cA1 LYS 26 HG2 -0.02 0.05 -0.49 -0.04 1.46 0.96 1a6cA1 LYS 26 HG3 0.02 -0.05 -0.00 -0.04 1.46 1.39 1a6cA1 LYS 26 HD2 -0.00 -0.07 0.04 -0.04 1.69 1.62 1a6cA1 LYS 26 HD3 -0.03 -0.02 -0.03 -0.04 1.68 1.56 1a6cA1 LYS 26 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 1a6cA1 LYS 26 HE3 -0.01 -0.06 -0.01 -0.04 2.99 2.87 1a6cA1 HIS 27 H 0.12 0.05 0.10 -0.55 8.41 8.13 1a6cA1 HIS 27 HA 0.07 0.15 0.55 -0.75 4.63 4.65 1a6cA1 HIS 27 HB2 -0.04 0.18 -0.06 -0.04 3.26 3.31 1a6cA1 HIS 27 HB3 -0.01 -0.09 0.13 -0.04 3.20 3.18 1a6cA1 HIS 27 HD2 0.12 0.09 -0.07 -0.04 6.97 7.07 1a6cA1 HIS 27 HE1 0.11 -0.06 -0.11 -0.04 7.75 7.65 1a6cA1 LEU 28 H -0.09 0.44 0.39 -0.55 8.37 8.57 1a6cA1 LEU 28 HA -0.30 0.05 0.45 -0.75 4.35 3.79 1a6cA1 LEU 28 HB2 -0.58 0.05 -0.10 -0.04 1.64 0.97 1a6cA1 LEU 28 HB3 -1.45 -0.05 -0.16 -0.04 1.64 -0.06 1a6cA1 LEU 28 HG -0.36 -0.03 -0.16 -0.04 1.64 1.05 1a6cA1 LEU 28 HD13 -0.19 0.00 -0.08 -0.04 0.93 0.63 1a6cA1 LEU 28 HD23 -0.08 0.04 -0.18 -0.04 0.89 0.62 1a6cA1 GLY 29 H -0.45 0.42 0.16 -0.55 8.43 8.03 1a6cA1 GLY 29 HA2 -0.41 0.02 0.26 -0.51 4.01 3.37 1a6cA1 GLY 29 HA3 -0.11 0.11 0.50 -0.51 4.01 3.99 1a6cA1 THR 30 H 0.17 0.12 0.17 -0.55 8.28 8.19 1a6cA1 THR 30 HA 0.36 0.35 1.15 -0.75 4.39 5.50 1a6cA1 THR 30 HB 0.12 -0.03 0.08 -0.04 4.32 4.45 1a6cA1 THR 30 HG23 0.64 -0.00 -0.09 -0.04 1.22 1.73 1a6cA1 PHE 31 H 0.19 0.22 0.12 -0.55 8.34 8.33 1a6cA1 PHE 31 HA 0.11 0.13 0.71 -0.75 4.62 4.82 1a6cA1 PHE 31 HB2 0.40 0.10 -0.38 -0.04 3.15 3.23 1a6cA1 PHE 31 HB3 0.13 -0.09 0.07 -0.04 3.06 3.12 1a6cA1 PHE 31 HD2 0.08 -0.04 -0.49 -0.04 7.28 6.79 1a6cA1 PHE 31 HE2 -0.07 0.04 -0.32 -0.04 7.38 6.99 1a6cA1 PHE 31 HZ -0.11 -0.09 -0.31 -0.04 7.32 6.76 1a6cA1 ASP 32 H -0.02 0.20 0.09 -0.55 8.40 8.12 1a6cA1 ASP 32 HA 0.09 0.19 0.83 -0.75 4.63 4.99 1a6cA1 ASP 32 HB2 0.04 0.06 0.13 -0.04 2.71 2.90 1a6cA1 ASP 32 HB3 0.01 -0.07 0.22 -0.04 2.70 2.82 1a6cA1 ILE 33 H 0.11 0.55 0.31 -0.55 8.25 8.68 1a6cA1 ILE 33 HA 0.18 -0.01 0.20 -0.75 4.18 3.79 1a6cA1 ILE 33 HB -0.05 0.06 0.12 -0.04 1.89 1.98 1a6cA1 ILE 33 HG12 -0.03 0.11 -0.10 -0.04 1.49 1.42 1a6cA1 ILE 33 HG13 -0.29 -0.02 -0.12 -0.04 1.21 0.74 1a6cA1 ILE 33 HG23 -0.61 -0.00 -0.14 -0.04 0.93 0.13 1a6cA1 ILE 33 HD13 -0.42 -0.02 -0.14 -0.04 0.88 0.25 1a6cA1 ARG 34 H 0.09 0.18 -0.12 -0.55 8.46 8.06 1a6cA1 ARG 34 HA 0.22 0.12 0.35 -0.75 4.34 4.27 1a6cA1 ARG 34 HB2 0.13 -0.09 0.12 -0.04 1.90 2.01 1a6cA1 ARG 34 HB3 0.18 0.07 -0.07 -0.04 1.80 1.94 1a6cA1 ARG 34 HG2 0.35 0.08 0.01 -0.04 1.67 2.07 1a6cA1 ARG 34 HG3 0.18 -0.05 0.06 -0.04 1.67 1.82 1a6cA1 ARG 34 HD2 0.13 -0.03 0.06 -0.04 3.22 3.34 1a6cA1 ARG 34 HD3 0.15 0.02 0.04 -0.04 3.22 3.38 1a6cA1 GLN 35 H 0.08 0.06 -0.07 -0.55 8.47 7.99 1a6cA1 GLN 35 HA 0.08 0.09 0.40 -0.75 4.36 4.18 1a6cA1 GLN 35 HB2 0.04 -0.00 0.13 -0.04 2.15 2.28 1a6cA1 GLN 35 HB3 0.00 -0.00 0.13 -0.04 2.02 2.11 1a6cA1 GLN 35 HG2 0.01 -0.01 0.03 -0.04 2.40 2.39 1a6cA1 GLN 35 HG3 0.01 0.00 -0.10 -0.04 2.39 2.26 1a6cA1 GLN 35 HE21 0.03 0.02 0.02 -0.04 6.97 7.00 1a6cA1 GLN 35 HE22 0.02 -0.01 0.02 -0.04 7.69 7.68 1a6cA1 ALA 36 H -0.02 0.57 -0.15 -0.55 8.40 8.25 1a6cA1 ALA 36 HA -0.05 0.01 0.49 -0.75 4.34 4.03 1a6cA1 ALA 36 HB3 -0.21 -0.02 0.07 -0.04 1.41 1.20 1a6cA1 ILE 37 H 0.06 0.51 -0.11 -0.55 8.25 8.17 1a6cA1 ILE 37 HA 0.07 0.04 0.19 -0.75 4.18 3.73 1a6cA1 ILE 37 HB 0.09 0.18 0.16 -0.04 1.89 2.27 1a6cA1 ILE 37 HG12 -0.04 -0.12 -0.06 -0.04 1.49 1.24 1a6cA1 ILE 37 HG13 -0.03 0.27 0.09 -0.04 1.21 1.49 1a6cA1 ILE 37 HG23 -0.20 -0.03 -0.16 -0.04 0.93 0.50 1a6cA1 ILE 37 HD13 -0.18 -0.04 -0.11 -0.04 0.88 0.50 1a6cA1 MET 38 H 0.13 0.20 -0.65 -0.55 8.47 7.60 1a6cA1 MET 38 HA 0.17 0.25 1.09 -0.75 4.52 5.27 1a6cA1 MET 38 HB2 0.15 -0.08 0.08 -0.04 2.15 2.26 1a6cA1 MET 38 HB3 0.26 -0.04 -0.04 -0.04 2.03 2.18 1a6cA1 MET 38 HG2 0.14 0.07 0.07 -0.04 2.63 2.87 1a6cA1 MET 38 HG3 0.10 0.02 -0.20 -0.04 2.56 2.44 1a6cA1 MET 38 HE3 0.17 0.01 -0.02 -0.04 2.10 2.21 1a6cA1 ASP 39 H 0.08 0.56 0.32 -0.55 8.40 8.81 1a6cA1 ASP 39 HA 0.05 -0.02 0.62 -0.75 4.63 4.52 1a6cA1 ASP 39 HB2 0.03 0.02 0.21 -0.04 2.71 2.93 1a6cA1 ASP 39 HB3 0.03 -0.10 0.04 -0.04 2.70 2.63 1a6cA1 TYR 40 H 0.18 0.57 0.01 -0.55 8.29 8.50 1a6cA1 TYR 40 HA 0.00 -0.03 0.51 -0.75 4.56 4.29 1a6cA1 TYR 40 HB2 -0.00 -0.20 0.14 -0.04 3.06 2.95 1a6cA1 TYR 40 HB3 0.02 0.38 0.12 -0.04 2.98 3.46 1a6cA1 TYR 40 HD2 0.02 0.16 -0.09 -0.04 7.15 7.20 1a6cA1 TYR 40 HE2 0.02 0.06 -0.13 -0.04 6.85 6.75 1a6cA1 GLY 41 H -1.35 -0.00 0.08 -0.55 8.43 6.61 1a6cA1 GLY 41 HA2 -0.24 0.00 0.35 -0.51 4.01 3.61 1a6cA1 GLY 41 HA3 -0.51 -0.07 0.31 -0.51 4.01 3.23 1a6cA1 GLY 42 H -0.09 0.09 0.17 -0.55 8.43 8.05 1a6cA1 GLY 42 HA2 0.03 0.20 0.43 -0.51 4.01 4.16 1a6cA1 GLY 42 HA3 -0.01 0.06 0.37 -0.51 4.01 3.91 1a6cA1 LEU 43 H -0.06 0.13 -0.08 -0.55 8.37 7.81 1a6cA1 LEU 43 HA -0.05 0.06 0.42 -0.75 4.35 4.03 1a6cA1 LEU 43 HB2 -0.12 -0.02 0.12 -0.04 1.64 1.59 1a6cA1 LEU 43 HB3 -0.21 0.05 0.15 -0.04 1.64 1.59 1a6cA1 LEU 43 HG -0.32 0.02 -0.58 -0.04 1.64 0.71 1a6cA1 LEU 43 HD13 -0.09 -0.01 0.03 -0.04 0.93 0.81 1a6cA1 LEU 43 HD23 -0.56 0.02 0.02 -0.04 0.89 0.34 1a6cA1 HIS 44 H -0.01 0.24 -0.02 -0.55 8.41 8.08 1a6cA1 HIS 44 HA 0.02 0.07 0.60 -0.75 4.63 4.56 1a6cA1 HIS 44 HB2 0.04 0.17 0.10 -0.04 3.26 3.53 1a6cA1 HIS 44 HB3 -0.07 -0.02 0.05 -0.04 3.20 3.11 1a6cA1 HIS 44 HD2 0.05 0.26 0.03 -0.04 6.97 7.26 1a6cA1 HIS 44 HE1 -0.02 -0.06 -0.04 -0.04 7.75 7.59 1a6cA1 SER 45 H 0.13 0.09 -0.34 -0.55 8.46 7.79 1a6cA1 SER 45 HA 0.30 0.13 0.57 -0.75 4.49 4.74 1a6cA1 SER 45 HB2 0.16 0.44 0.23 -0.04 3.95 4.74 1a6cA1 SER 45 HB3 0.11 -0.14 0.14 -0.04 3.93 4.00 1a6cA1 GLN 46 H 0.09 0.64 -0.01 -0.55 8.47 8.65 1a6cA1 GLN 46 HA 0.09 0.05 0.53 -0.75 4.36 4.27 1a6cA1 GLN 46 HB2 0.04 0.12 0.24 -0.04 2.15 2.51 1a6cA1 GLN 46 HB3 0.04 0.04 0.17 -0.04 2.02 2.24 1a6cA1 GLN 46 HG2 0.04 -0.05 0.02 -0.04 2.40 2.37 1a6cA1 GLN 46 HG3 0.04 -0.01 0.09 -0.04 2.39 2.47 1a6cA1 GLN 46 HE21 0.01 -0.02 0.00 -0.04 6.97 6.92 1a6cA1 GLN 46 HE22 0.02 -0.01 -0.01 -0.04 7.69 7.65 1a6cA1 GLU 47 H 0.10 0.44 -0.14 -0.55 8.60 8.45 1a6cA1 GLU 47 HA 0.08 -0.03 0.27 -0.75 4.29 3.86 1a6cA1 GLU 47 HB2 0.07 0.04 0.14 -0.04 2.09 2.30 1a6cA1 GLU 47 HB3 0.14 0.05 0.09 -0.04 1.99 2.23 1a6cA1 GLU 47 HG2 0.09 0.03 -0.15 -0.04 2.34 2.27 1a6cA1 GLU 47 HG3 0.06 -0.04 0.02 -0.04 2.34 2.34 1a6cA1 TRP 48 H 0.31 0.14 -0.95 -0.55 7.97 6.91 1a6cA1 TRP 48 HA -0.02 0.01 0.38 -0.75 4.62 4.24 1a6cA1 TRP 48 HB2 0.05 0.25 0.27 -0.04 3.23 3.76 1a6cA1 TRP 48 HB3 0.03 0.15 0.17 -0.04 3.23 3.54 1a6cA1 TRP 48 HD1 0.05 0.03 -0.05 -0.04 7.22 7.21 1a6cA1 TRP 48 HE1 0.04 -0.03 -0.06 -0.04 10.20 10.12 1a6cA1 TRP 48 HE3 -0.04 0.01 0.09 -0.04 7.59 7.60 1a6cA1 TRP 48 HZ2 -0.01 -0.01 -0.26 -0.04 7.44 7.12 1a6cA1 TRP 48 HZ3 -0.07 0.06 -0.01 -0.04 7.13 7.08 1a6cA1 TRP 48 HH2 -0.06 -0.08 -0.88 -0.04 7.19 6.13 1a6cA1 CYS 49 H 0.18 0.45 -0.05 -0.55 8.50 8.53 1a6cA1 CYS 49 HA -0.17 -0.02 0.44 -0.75 4.58 4.08 1a6cA1 CYS 49 HB2 0.06 0.13 0.29 -0.04 2.97 3.40 1a6cA1 CYS 49 HB3 0.01 -0.04 -0.03 -0.04 2.97 2.87 1a6cA1 ALA 50 H 0.05 0.62 0.03 -0.55 8.40 8.55 1a6cA1 ALA 50 HA -0.02 0.02 0.42 -0.75 4.34 4.01 1a6cA1 ALA 50 HB3 0.02 -0.03 0.02 -0.04 1.41 1.38 1a6cA1 LYS 51 H 0.06 0.47 -0.19 -0.55 8.42 8.21 1a6cA1 LYS 51 HA 0.00 -0.00 0.49 -0.75 4.32 4.05 1a6cA1 LYS 51 HB2 0.12 0.21 0.02 -0.04 1.87 2.18 1a6cA1 LYS 51 HB3 0.05 -0.02 -0.12 -0.04 1.79 1.66 1a6cA1 LYS 51 HG2 0.02 -0.10 0.00 -0.04 1.46 1.34 1a6cA1 LYS 51 HG3 0.05 -0.04 0.03 -0.04 1.46 1.46 1a6cA1 LYS 51 HD2 0.04 -0.00 -0.09 -0.04 1.69 1.59 1a6cA1 LYS 51 HD3 0.02 0.08 -0.13 -0.04 1.68 1.61 1a6cA1 LYS 51 HE2 0.01 -0.10 -0.05 -0.04 2.99 2.81 1a6cA1 LYS 51 HE3 0.02 -0.07 -0.04 -0.04 2.99 2.87 1a6cA1 GLY 52 H -0.04 0.35 -0.37 -0.55 8.43 7.82 1a6cA1 GLY 52 HA2 -0.34 -0.04 0.42 -0.51 4.01 3.54 1a6cA1 GLY 52 HA3 -0.20 0.07 0.58 -0.51 4.01 3.95 1a6cA1 ILE 53 H -0.05 0.46 0.19 -0.55 8.25 8.30 1a6cA1 ILE 53 HA 0.06 0.20 1.08 -0.75 4.18 4.76 1a6cA1 ILE 53 HB 0.02 0.12 0.10 -0.04 1.89 2.09 1a6cA1 ILE 53 HG12 -0.08 -0.02 0.11 -0.04 1.49 1.47 1a6cA1 ILE 53 HG13 -0.03 0.05 -0.04 -0.04 1.21 1.15 1a6cA1 ILE 53 HG23 0.10 -0.01 -0.07 -0.04 0.93 0.91 1a6cA1 ILE 53 HD13 -0.14 -0.02 -0.18 -0.04 0.88 0.50 1a6cA1 VAL 54 H 0.22 0.59 0.38 -0.55 8.24 8.87 1a6cA1 VAL 54 HA 0.03 0.16 0.89 -0.75 4.13 4.45 1a6cA1 VAL 54 HB -0.05 0.22 0.02 -0.04 2.12 2.27 1a6cA1 VAL 54 HG13 0.08 -0.02 -0.46 -0.04 0.97 0.52 1a6cA1 VAL 54 HG23 0.09 -0.03 -0.08 -0.04 0.95 0.89 1a6cA1 ASN 55 H -0.06 0.39 0.08 -0.55 8.53 8.40 1a6cA1 ASN 55 HA -0.02 0.15 0.90 -0.75 4.76 5.04 1a6cA1 ASN 55 HB2 -0.02 -0.01 -0.04 -0.04 2.88 2.76 1a6cA1 ASN 55 HB3 -0.05 0.01 0.18 -0.04 2.79 2.89 1a6cA1 ASN 55 HD21 -0.02 -0.11 -0.07 -0.04 7.03 6.79 1a6cA1 ASN 55 HD22 -0.03 0.02 -0.00 -0.04 7.74 7.69 1a6cA1 PRO 56 HA -0.45 0.16 0.32 -0.51 4.44 3.96 1a6cA1 PRO 56 HB2 -1.27 -0.09 -0.01 -0.04 2.28 0.88 1a6cA1 PRO 56 HB3 -1.22 -0.06 -0.07 -0.04 2.02 0.63 1a6cA1 PRO 56 HG2 -0.58 0.03 -0.04 -0.04 2.03 1.40 1a6cA1 PRO 56 HG3 -0.51 0.07 -0.01 -0.04 2.03 1.54 1a6cA1 PRO 56 HD2 -0.14 0.11 0.11 -0.04 3.68 3.72 1a6cA1 PRO 56 HD3 -0.12 0.24 -0.50 -0.04 3.65 3.22 1a6cA1 THR 57 H -0.42 0.25 -0.00 -0.55 8.28 7.56 1a6cA1 THR 57 HA -0.30 0.05 0.99 -0.75 4.39 4.38 1a6cA1 THR 57 HB -0.21 -0.02 0.20 -0.04 4.32 4.25 1a6cA1 THR 57 HG23 -0.15 -0.01 -0.16 -0.04 1.22 0.86 1a6cA1 PHE 58 H -0.57 0.11 0.05 -0.55 8.34 7.38 1a6cA1 PHE 58 HA -0.39 0.19 0.68 -0.75 4.62 4.35 1a6cA1 PHE 58 HB2 -1.48 -0.04 0.01 -0.04 3.15 1.60 1a6cA1 PHE 58 HB3 -0.69 -0.03 -0.08 -0.04 3.06 2.22 1a6cA1 PHE 58 HD2 -0.39 0.02 -0.12 -0.04 7.28 6.75 1a6cA1 PHE 58 HE2 -0.35 0.03 -0.10 -0.04 7.38 6.91 1a6cA1 PHE 58 HZ -0.45 0.06 -0.11 -0.04 7.32 6.78 1a6cA1 THR 59 H -0.08 0.52 0.19 -0.55 8.28 8.35 1a6cA1 THR 59 HA -0.14 0.31 1.02 -0.75 4.39 4.83 1a6cA1 THR 59 HB -0.07 -0.02 0.00 -0.04 4.32 4.20 1a6cA1 THR 59 HG23 -0.06 0.01 -0.13 -0.04 1.22 1.00 1a6cA1 VAL 60 H -0.02 0.38 0.23 -0.55 8.24 8.28 1a6cA1 VAL 60 HA -0.04 0.05 0.83 -0.75 4.13 4.22 1a6cA1 VAL 60 HB -0.03 0.01 -0.10 -0.04 2.12 1.96 1a6cA1 VAL 60 HG13 -0.19 -0.01 -0.11 -0.04 0.97 0.63 1a6cA1 VAL 60 HG23 0.32 0.01 -0.17 -0.04 0.95 1.07 1a6cA1 ARG 61 H 0.04 0.48 0.23 -0.55 8.46 8.65 1a6cA1 ARG 61 HA 0.03 0.28 1.10 -0.75 4.34 5.00 1a6cA1 ARG 61 HB2 0.17 0.04 0.04 -0.04 1.90 2.11 1a6cA1 ARG 61 HB3 -0.20 -0.12 0.09 -0.04 1.80 1.52 1a6cA1 ARG 61 HG2 -0.13 0.34 -0.05 -0.04 1.67 1.79 1a6cA1 ARG 61 HG3 -0.02 -0.02 -0.13 -0.04 1.67 1.45 1a6cA1 ARG 61 HD2 -0.08 -0.06 -0.09 -0.04 3.22 2.95 1a6cA1 ARG 61 HD3 -0.07 -0.04 -0.15 -0.04 3.22 2.91 1a6cA1 MET 62 H 0.04 0.81 0.14 -0.55 8.47 8.92 1a6cA1 MET 62 HA -0.06 0.06 0.85 -0.75 4.52 4.62 1a6cA1 MET 62 HB2 0.12 -0.08 -0.15 -0.04 2.15 2.00 1a6cA1 MET 62 HB3 0.09 0.00 0.04 -0.04 2.03 2.12 1a6cA1 MET 62 HG2 -0.01 0.05 -0.42 -0.04 2.63 2.21 1a6cA1 MET 62 HG3 -0.11 -0.03 -0.23 -0.04 2.56 2.14 1a6cA1 MET 62 HE3 -0.21 0.01 -0.15 -0.04 2.10 1.71 1a6cA1 HIS 63 H 0.03 0.61 0.33 -0.55 8.41 8.83 1a6cA1 HIS 63 HA 0.05 0.06 0.69 -0.75 4.63 4.67 1a6cA1 HIS 63 HB2 -0.00 -0.01 0.30 -0.04 3.26 3.51 1a6cA1 HIS 63 HB3 0.02 -0.02 0.09 -0.04 3.20 3.24 1a6cA1 HIS 63 HD2 0.01 -0.00 0.03 -0.04 6.97 6.96 1a6cA1 HIS 63 HE1 0.08 -0.04 -0.00 -0.04 7.75 7.74 1a6cA1 ALA 64 H 0.11 0.36 -0.06 -0.55 8.40 8.25 1a6cA1 ALA 64 HA 0.16 0.09 0.64 -0.75 4.34 4.47 1a6cA1 ALA 64 HB3 -0.19 0.00 -0.10 -0.04 1.41 1.09 1a6cA1 PRO 65 HA -0.07 -0.03 0.55 -0.51 4.44 4.39 1a6cA1 PRO 65 HB2 -0.14 -0.03 0.03 -0.04 2.28 2.10 1a6cA1 PRO 65 HB3 -0.06 0.00 0.06 -0.04 2.02 1.99 1a6cA1 PRO 65 HG2 -0.03 0.02 0.08 -0.04 2.03 2.07 1a6cA1 PRO 65 HG3 -0.00 0.05 0.09 -0.04 2.03 2.12 1a6cA1 PRO 65 HD2 -0.19 0.09 0.20 -0.04 3.68 3.74 1a6cA1 PRO 65 HD3 0.08 0.19 0.15 -0.04 3.65 4.03 1a6cA1 ARG 66 H -0.08 0.01 0.11 -0.55 8.46 7.95 1a6cA1 ARG 66 HA -0.08 0.35 0.43 -0.75 4.34 4.28 1a6cA1 ARG 66 HB2 -0.10 -0.02 -0.33 -0.04 1.90 1.41 1a6cA1 ARG 66 HB3 -0.06 -0.14 0.14 -0.04 1.80 1.70 1a6cA1 ARG 66 HG2 -0.05 -0.08 -0.13 -0.04 1.67 1.37 1a6cA1 ARG 66 HG3 -0.07 0.30 -0.08 -0.04 1.67 1.78 1a6cA1 ARG 66 HD2 -0.06 -0.13 0.04 -0.04 3.22 3.03 1a6cA1 ARG 66 HD3 -0.05 -0.07 0.06 -0.04 3.22 3.13 1a6cA1 ASN 67 H -0.01 0.48 0.14 -0.55 8.53 8.59 1a6cA1 ASN 67 HA -0.00 0.08 0.72 -0.75 4.76 4.81 1a6cA1 ASN 67 HB2 -0.06 0.06 0.02 -0.04 2.88 2.85 1a6cA1 ASN 67 HB3 -0.00 0.05 0.18 -0.04 2.79 2.98 1a6cA1 ASN 67 HD21 0.12 0.00 0.01 -0.04 7.03 7.12 1a6cA1 ASN 67 HD22 0.04 0.07 0.02 -0.04 7.74 7.82 1a6cA1 ALA 68 H -0.09 0.19 0.19 -0.55 8.40 8.14 1a6cA1 ALA 68 HA -0.16 0.20 0.62 -0.75 4.34 4.24 1a6cA1 ALA 68 HB3 -0.40 0.03 0.15 -0.04 1.41 1.14 1a6cA1 PHE 69 H 0.02 0.04 -0.26 -0.55 8.34 7.59 1a6cA1 PHE 69 HA -0.18 0.13 0.92 -0.75 4.62 4.73 1a6cA1 PHE 69 HB2 -0.07 0.00 0.02 -0.04 3.15 3.06 1a6cA1 PHE 69 HB3 -0.07 0.04 0.10 -0.04 3.06 3.09 1a6cA1 PHE 69 HD2 -0.66 -0.02 -0.00 -0.04 7.28 6.56 1a6cA1 PHE 69 HE2 -0.54 0.03 -0.05 -0.04 7.38 6.79 1a6cA1 PHE 69 HZ -0.16 0.04 -0.03 -0.04 7.32 7.12 1a6cA1 ALA 70 H 0.01 0.22 -0.14 -0.55 8.40 7.94 1a6cA1 ALA 70 HA 0.04 0.11 0.78 -0.75 4.34 4.51 1a6cA1 ALA 70 HB3 -0.04 0.03 0.11 -0.04 1.41 1.47 1a6cA1 GLY 71 H 0.02 0.16 0.08 -0.55 8.43 8.15 1a6cA1 GLY 71 HA2 -0.05 0.26 0.45 -0.51 4.01 4.16 1a6cA1 GLY 71 HA3 -0.01 0.09 0.37 -0.51 4.01 3.96 1a6cA1 LEU 72 H -0.20 0.54 -0.14 -0.55 8.37 8.02 1a6cA1 LEU 72 HA -0.19 0.11 0.74 -0.75 4.35 4.26 1a6cA1 LEU 72 HB2 -0.23 -0.04 -0.16 -0.04 1.64 1.16 1a6cA1 LEU 72 HB3 -0.85 0.05 -0.02 -0.04 1.64 0.77 1a6cA1 LEU 72 HG -0.51 -0.01 -0.28 -0.04 1.64 0.80 1a6cA1 LEU 72 HD13 -0.08 -0.01 -0.06 -0.04 0.93 0.74 1a6cA1 LEU 72 HD23 -0.04 0.02 -0.09 -0.04 0.89 0.74 1a6cA1 SER 73 H -0.20 0.19 0.07 -0.55 8.46 7.97 1a6cA1 SER 73 HA -0.06 0.25 0.77 -0.75 4.49 4.70 1a6cA1 SER 73 HB2 -0.09 0.04 -0.32 -0.04 3.95 3.54 1a6cA1 SER 73 HB3 -0.07 0.04 -0.19 -0.04 3.93 3.67 1a6cA1 ILE 74 H 0.11 0.63 0.17 -0.55 8.25 8.62 1a6cA1 ILE 74 HA -0.10 0.15 0.91 -0.75 4.18 4.39 1a6cA1 ILE 74 HB 0.23 0.05 0.07 -0.04 1.89 2.20 1a6cA1 ILE 74 HG12 0.06 0.01 -0.16 -0.04 1.49 1.36 1a6cA1 ILE 74 HG13 0.11 -0.11 -0.24 -0.04 1.21 0.93 1a6cA1 ILE 74 HG23 0.14 0.01 -0.23 -0.04 0.93 0.81 1a6cA1 ILE 74 HD13 0.48 0.01 -0.14 -0.04 0.88 1.20 1a6cA1 ALA 75 H -0.45 0.67 0.26 -0.55 8.40 8.33 1a6cA1 ALA 75 HA -0.28 0.12 1.00 -0.75 4.34 4.42 1a6cA1 ALA 75 HB3 -0.80 0.00 -0.09 -0.04 1.41 0.48 1a6cA1 CYS 76 H -0.25 0.71 0.28 -0.55 8.50 8.69 1a6cA1 CYS 76 HA -0.19 0.23 0.93 -0.75 4.58 4.80 1a6cA1 CYS 76 HB2 -0.00 -0.02 -0.18 -0.04 2.97 2.73 1a6cA1 CYS 76 HB3 -0.16 0.05 0.04 -0.04 2.97 2.87 1a6cA1 THR 77 H 0.06 0.49 0.25 -0.55 8.28 8.54 1a6cA1 THR 77 HA 0.19 0.30 0.93 -0.75 4.39 5.06 1a6cA1 THR 77 HB 0.44 -0.03 -0.21 -0.04 4.32 4.47 1a6cA1 THR 77 HG23 0.41 0.00 -0.07 -0.04 1.22 1.52 1a6cA1 PHE 78 H 0.44 0.26 0.08 -0.55 8.34 8.56 1a6cA1 PHE 78 HA -0.05 0.17 0.92 -0.75 4.62 4.91 1a6cA1 PHE 78 HB2 -0.17 -0.02 -0.14 -0.04 3.15 2.78 1a6cA1 PHE 78 HB3 0.07 0.01 0.09 -0.04 3.06 3.18 1a6cA1 PHE 78 HD2 -0.32 0.07 -0.09 -0.04 7.28 6.89 1a6cA1 PHE 78 HE2 -0.06 -0.08 -0.16 -0.04 7.38 7.04 1a6cA1 PHE 78 HZ 0.13 -0.00 -0.12 -0.04 7.32 7.29 1a6cA1 ASP 79 H 0.02 0.58 0.28 -0.55 8.40 8.74 1a6cA1 ASP 79 HA -0.53 0.16 1.00 -0.75 4.63 4.50 1a6cA1 ASP 79 HB2 -0.28 0.06 -0.15 -0.04 2.71 2.29 1a6cA1 ASP 79 HB3 -0.09 0.07 0.13 -0.04 2.70 2.76 1a6cA1 ASP 80 H -0.49 0.24 0.11 -0.55 8.40 7.72 1a6cA1 ASP 80 HA -0.20 0.24 0.61 -0.75 4.63 4.53 1a6cA1 ASP 80 HB2 -0.65 -0.04 -0.05 -0.04 2.71 1.92 1a6cA1 ASP 80 HB3 -1.00 0.10 0.00 -0.04 2.70 1.76 1a6cA1 TYR 81 H -0.12 -0.07 -0.19 -0.55 8.29 7.36 1a6cA1 TYR 81 HA -0.07 0.14 0.62 -0.75 4.56 4.50 1a6cA1 TYR 81 HB2 -0.11 -0.00 0.08 -0.04 3.06 2.99 1a6cA1 TYR 81 HB3 -0.15 0.14 0.14 -0.04 2.98 3.06 1a6cA1 TYR 81 HD2 -0.17 0.07 0.02 -0.04 7.15 7.02 1a6cA1 TYR 81 HE2 -0.05 0.02 -0.10 -0.04 6.85 6.68 1a6cA1 LYS 82 H 0.05 0.09 0.12 -0.55 8.42 8.13 1a6cA1 LYS 82 HA 0.04 0.20 0.93 -0.75 4.32 4.74 1a6cA1 LYS 82 HB2 0.16 0.04 0.26 -0.04 1.87 2.29 1a6cA1 LYS 82 HB3 0.18 -0.08 0.30 -0.04 1.79 2.14 1a6cA1 LYS 82 HG2 -0.01 -0.01 0.11 -0.04 1.46 1.51 1a6cA1 LYS 82 HG3 -0.04 -0.08 -0.14 -0.04 1.46 1.16 1a6cA1 LYS 82 HD2 -0.08 -0.18 0.03 -0.04 1.69 1.42 1a6cA1 LYS 82 HD3 0.06 0.45 0.13 -0.04 1.68 2.29 1a6cA1 LYS 82 HE2 -0.31 -0.04 0.02 -0.04 2.99 2.62 1a6cA1 LYS 82 HE3 -0.35 -0.09 -0.01 -0.04 2.99 2.50 1a6cA1 ARG 83 H 0.03 0.22 -0.09 -0.55 8.46 8.08 1a6cA1 ARG 83 HA 0.13 0.14 0.80 -0.75 4.34 4.66 1a6cA1 ARG 83 HB2 0.29 0.10 -0.28 -0.04 1.90 1.97 1a6cA1 ARG 83 HB3 0.10 -0.07 -0.03 -0.04 1.80 1.76 1a6cA1 ARG 83 HG2 -0.24 -0.05 -0.30 -0.04 1.67 1.04 1a6cA1 ARG 83 HG3 0.06 0.06 -0.15 -0.04 1.67 1.59 1a6cA1 ARG 83 HD2 0.54 0.08 -0.13 -0.04 3.22 3.67 1a6cA1 ARG 83 HD3 0.25 -0.05 -0.13 -0.04 3.22 3.25 1a6cA1 ILE 84 H 0.02 0.19 0.07 -0.55 8.25 7.98 1a6cA1 ILE 84 HA -0.03 0.08 0.57 -0.75 4.18 4.06 1a6cA1 ILE 84 HB 0.01 0.05 0.03 -0.04 1.89 1.94 1a6cA1 ILE 84 HG12 -0.03 -0.09 -0.29 -0.04 1.49 1.05 1a6cA1 ILE 84 HG13 -0.01 -0.03 0.04 -0.04 1.21 1.17 1a6cA1 ILE 84 HG23 0.01 0.01 0.02 -0.04 0.93 0.93 1a6cA1 ILE 84 HD13 -0.00 0.02 -0.04 -0.04 0.88 0.82 1a6cA1 ASP 85 H -0.09 0.10 0.17 -0.55 8.40 8.03 1a6cA1 ASP 85 HA -0.19 0.25 0.55 -0.75 4.63 4.48 1a6cA1 ASP 85 HB2 -0.13 -0.06 0.21 -0.04 2.71 2.69 1a6cA1 ASP 85 HB3 -0.15 -0.11 0.05 -0.04 2.70 2.45 1a6cA1 LEU 86 H -0.05 0.06 0.08 -0.55 8.37 7.91 1a6cA1 LEU 86 HA -0.04 0.00 0.32 -0.75 4.35 3.89 1a6cA1 LEU 86 HB2 -0.02 0.05 -0.03 -0.04 1.64 1.60 1a6cA1 LEU 86 HB3 -0.01 0.04 0.04 -0.04 1.64 1.67 1a6cA1 LEU 86 HG -0.01 0.04 0.05 -0.04 1.64 1.68 1a6cA1 LEU 86 HD13 -0.02 -0.03 0.10 -0.04 0.93 0.93 1a6cA1 LEU 86 HD23 -0.01 -0.02 0.06 -0.04 0.89 0.87 1a6cA1 PRO 87 HA -0.02 0.10 0.68 -0.51 4.44 4.70 1a6cA1 PRO 87 HB2 -0.02 0.08 -0.03 -0.04 2.28 2.27 1a6cA1 PRO 87 HB3 0.00 0.02 0.02 -0.04 2.02 2.03 1a6cA1 PRO 87 HG2 0.00 0.02 -0.04 -0.04 2.03 1.97 1a6cA1 PRO 87 HG3 -0.00 0.02 -0.08 -0.04 2.03 1.92 1a6cA1 PRO 87 HD2 -0.04 0.32 -0.67 -0.04 3.68 3.25 1a6cA1 PRO 87 HD3 -0.02 -0.06 -0.24 -0.04 3.65 3.28 1a6cA1 ALA 88 H -0.07 0.44 0.17 -0.55 8.40 8.39 1a6cA1 ALA 88 HA -0.06 0.05 0.64 -0.75 4.34 4.22 1a6cA1 ALA 88 HB3 -0.11 -0.02 0.10 -0.04 1.41 1.34 1a6cA1 LEU 89 H -0.06 -0.06 -0.70 -0.55 8.37 7.01 1a6cA1 LEU 89 HA -0.06 -0.22 -0.14 -0.75 4.35 3.17 1a6cA1 LEU 89 HB2 -0.03 0.30 -0.06 -0.04 1.64 1.81 1a6cA1 LEU 89 HB3 -0.03 -0.01 -0.05 -0.04 1.64 1.50 1a6cA1 LEU 89 HG -0.02 0.00 -0.04 -0.04 1.64 1.54 1a6cA1 LEU 89 HD13 -0.02 -0.01 -0.31 -0.04 0.93 0.55 1a6cA1 LEU 89 HD23 -0.03 -0.11 -0.08 -0.04 0.89 0.63 1a6cA1 GLY 90 H -0.08 -0.05 -0.08 -0.55 8.43 7.68 1a6cA1 GLY 90 HA2 -0.03 -0.06 0.32 -0.51 4.01 3.73 1a6cA1 GLY 90 HA3 -0.02 0.00 0.69 -0.51 4.01 4.18 1a6cA1 ASN 91 H -0.03 0.02 0.11 -0.55 8.53 8.08 1a6cA1 ASN 91 HA -0.03 0.32 0.21 -0.75 4.76 4.50 1a6cA1 ASN 91 HB2 -0.03 -0.16 0.13 -0.04 2.88 2.78 1a6cA1 ASN 91 HB3 -0.01 -0.09 -0.00 -0.04 2.79 2.64 1a6cA1 ASN 91 HD21 -0.03 0.02 -0.02 -0.04 7.03 6.95 1a6cA1 ASN 91 HD22 -0.03 -0.11 -0.01 -0.04 7.74 7.55 1a6cA1 GLU 92 H -0.09 0.21 0.31 -0.55 8.60 8.48 1a6cA1 GLU 92 HA -0.17 0.02 0.43 -0.75 4.29 3.82 1a6cA1 GLU 92 HB2 -0.44 -0.14 -0.05 -0.04 2.09 1.42 1a6cA1 GLU 92 HB3 -0.30 0.29 -0.06 -0.04 1.99 1.88 1a6cA1 GLU 92 HG2 -0.24 0.11 -0.14 -0.04 2.34 2.02 1a6cA1 GLU 92 HG3 -1.03 -0.07 -0.30 -0.04 2.34 0.90 1a6cA1 CYS 93 H -0.21 0.03 0.05 -0.55 8.50 7.83 1a6cA1 CYS 93 HA -0.04 0.10 0.28 -0.75 4.58 4.16 1a6cA1 CYS 93 HB2 -0.02 0.27 0.06 -0.04 2.97 3.23 1a6cA1 CYS 93 HB3 -0.06 0.01 0.13 -0.04 2.97 3.01 1a6cA1 PRO 94 HA -0.25 0.09 0.61 -0.51 4.44 4.38 1a6cA1 PRO 94 HB2 -0.59 0.07 0.03 -0.04 2.28 1.75 1a6cA1 PRO 94 HB3 -0.62 0.07 0.05 -0.04 2.02 1.48 1a6cA1 PRO 94 HG2 -0.16 0.08 0.07 -0.04 2.03 1.98 1a6cA1 PRO 94 HG3 -0.16 -0.04 0.09 -0.04 2.03 1.88 1a6cA1 PRO 94 HD2 -0.13 0.14 0.19 -0.04 3.68 3.84 1a6cA1 PRO 94 HD3 -0.09 0.09 0.13 -0.04 3.65 3.74 1a6cA1 PRO 95 HA -0.14 0.14 0.44 -0.51 4.44 4.37 1a6cA1 PRO 95 HB2 -0.14 0.01 -0.06 -0.04 2.28 2.05 1a6cA1 PRO 95 HB3 -0.08 0.09 0.01 -0.04 2.02 1.99 1a6cA1 PRO 95 HG2 -0.08 0.06 0.04 -0.04 2.03 2.01 1a6cA1 PRO 95 HG3 0.00 0.05 -0.00 -0.04 2.03 2.04 1a6cA1 PRO 95 HD2 -0.16 -0.12 0.06 -0.04 3.68 3.43 1a6cA1 PRO 95 HD3 -0.21 0.17 0.12 -0.04 3.65 3.69 1a6cA1 SER 96 H -0.21 0.05 -0.55 -0.55 8.46 7.20 1a6cA1 SER 96 HA -0.11 0.10 0.34 -0.75 4.49 4.07 1a6cA1 SER 96 HB2 -0.22 0.22 0.06 -0.04 3.95 3.97 1a6cA1 SER 96 HB3 -0.24 0.01 -0.15 -0.04 3.93 3.50 1a6cA1 GLU 97 H -0.10 0.42 -0.04 -0.55 8.60 8.34 1a6cA1 GLU 97 HA 0.07 0.01 0.21 -0.75 4.29 3.82 1a6cA1 GLU 97 HB2 -0.16 0.14 0.06 -0.04 2.09 2.09 1a6cA1 GLU 97 HB3 0.01 -0.09 0.10 -0.04 1.99 1.96 1a6cA1 GLU 97 HG2 -0.01 0.30 0.05 -0.04 2.34 2.64 1a6cA1 GLU 97 HG3 -0.07 -0.09 -0.08 -0.04 2.34 2.06 1a6cA1 MET 98 H -0.30 0.14 -1.31 -0.55 8.47 6.45 1a6cA1 MET 98 HA -0.18 0.05 0.32 -0.75 4.52 3.96 1a6cA1 MET 98 HB2 -0.58 0.25 0.03 -0.04 2.15 1.80 1a6cA1 MET 98 HB3 -0.29 -0.12 0.10 -0.04 2.03 1.68 1a6cA1 MET 98 HG2 -0.22 0.17 -0.08 -0.04 2.63 2.46 1a6cA1 MET 98 HG3 -0.12 -0.08 -0.02 -0.04 2.56 2.30 1a6cA1 MET 98 HE3 -0.12 0.01 -0.12 -0.04 2.10 1.83 1a6cA1 PHE 99 H 0.01 0.22 -0.73 -0.55 8.34 7.29 1a6cA1 PHE 99 HA 0.07 0.14 0.97 -0.75 4.62 5.04 1a6cA1 PHE 99 HB2 0.10 -0.01 0.19 -0.04 3.15 3.39 1a6cA1 PHE 99 HB3 0.06 0.12 0.13 -0.04 3.06 3.33 1a6cA1 PHE 99 HD2 0.07 0.00 0.03 -0.04 7.28 7.35 1a6cA1 PHE 99 HE2 0.04 -0.07 -0.05 -0.04 7.38 7.26 1a6cA1 PHE 99 HZ 0.04 0.25 -0.10 -0.04 7.32 7.48 1a6cA1 GLU 100 H 0.39 0.31 0.33 -0.55 8.60 9.08 1a6cA1 GLU 100 HA 0.25 0.18 0.65 -0.75 4.29 4.61 1a6cA1 GLU 100 HB2 0.65 -0.27 0.06 -0.04 2.09 2.49 1a6cA1 GLU 100 HB3 0.60 -0.02 0.10 -0.04 1.99 2.63 1a6cA1 GLU 100 HG2 0.16 0.16 -0.01 -0.04 2.34 2.61 1a6cA1 GLU 100 HG3 0.19 -0.12 0.01 -0.04 2.34 2.39 1a6cA1 LEU 101 H -0.02 0.18 -0.07 -0.55 8.37 7.91 1a6cA1 LEU 101 HA -0.21 0.50 0.76 -0.75 4.35 4.64 1a6cA1 LEU 101 HB2 0.13 0.06 -0.92 -0.04 1.64 0.87 1a6cA1 LEU 101 HB3 0.22 -0.08 -0.05 -0.04 1.64 1.68 1a6cA1 LEU 101 HG 0.14 -0.11 -0.16 -0.04 1.64 1.47 1a6cA1 LEU 101 HD13 -0.15 0.01 -0.29 -0.04 0.93 0.46 1a6cA1 LEU 101 HD23 0.32 0.05 -0.28 -0.04 0.89 0.94 1a6cA1 PRO 102 HA -0.12 0.14 0.68 -0.51 4.44 4.62 1a6cA1 PRO 102 HB2 -0.41 0.10 -0.02 -0.04 2.28 1.90 1a6cA1 PRO 102 HB3 -1.11 0.01 0.04 -0.04 2.02 0.91 1a6cA1 PRO 102 HG2 -0.45 -0.04 0.11 -0.04 2.03 1.61 1a6cA1 PRO 102 HG3 -1.27 -0.02 -0.07 -0.04 2.03 0.62 1a6cA1 PRO 102 HD2 -0.75 0.58 0.19 -0.04 3.68 3.65 1a6cA1 PRO 102 HD3 -2.50 -0.01 -0.17 -0.04 3.65 0.93 1a6cA1 THR 103 H -0.56 0.19 -0.03 -0.55 8.28 7.33 1a6cA1 THR 103 HA -0.36 0.05 0.73 -0.75 4.39 4.06 1a6cA1 THR 103 HB -0.40 -0.02 -0.17 -0.04 4.32 3.70 1a6cA1 THR 103 HG23 -0.75 0.01 -0.19 -0.04 1.22 0.24 1a6cA1 LYS 104 H -0.12 0.57 -0.00 -0.55 8.42 8.32 1a6cA1 LYS 104 HA 0.06 0.15 0.88 -0.75 4.32 4.66 1a6cA1 LYS 104 HB2 -0.01 0.13 0.16 -0.04 1.87 2.11 1a6cA1 LYS 104 HB3 0.24 0.03 -0.05 -0.04 1.79 1.97 1a6cA1 LYS 104 HG2 0.09 0.03 -0.19 -0.04 1.46 1.35 1a6cA1 LYS 104 HG3 -0.03 -0.02 -0.46 -0.04 1.46 0.91 1a6cA1 LYS 104 HD2 0.09 0.02 -0.16 -0.04 1.69 1.60 1a6cA1 LYS 104 HD3 0.17 -0.06 -0.15 -0.04 1.68 1.61 1a6cA1 LYS 104 HE2 0.09 0.03 -0.21 -0.04 2.99 2.85 1a6cA1 LYS 104 HE3 0.25 -0.05 -0.31 -0.04 2.99 2.84 1a6cA1 VAL 105 H 0.10 0.18 0.01 -0.55 8.24 7.98 1a6cA1 VAL 105 HA 0.12 0.04 0.70 -0.75 4.13 4.24 1a6cA1 VAL 105 HB 0.08 -0.02 0.05 -0.04 2.12 2.19 1a6cA1 VAL 105 HG13 0.03 0.04 0.07 -0.04 0.97 1.08 1a6cA1 VAL 105 HG23 0.00 0.00 -0.19 -0.04 0.95 0.73 1a6cA1 PHE 106 H 0.33 0.46 0.32 -0.55 8.34 8.90 1a6cA1 PHE 106 HA 0.28 0.20 0.58 -0.75 4.62 4.93 1a6cA1 PHE 106 HB2 -0.02 0.03 0.27 -0.04 3.15 3.39 1a6cA1 PHE 106 HB3 -0.02 -0.00 -0.04 -0.04 3.06 2.96 1a6cA1 PHE 106 HD2 -0.10 -0.07 -0.09 -0.04 7.28 6.98 1a6cA1 PHE 106 HE2 -0.39 -0.03 -0.06 -0.04 7.38 6.86 1a6cA1 PHE 106 HZ 0.59 -0.02 -0.11 -0.04 7.32 7.75 1a6cA1 MET 107 H 0.12 0.18 0.09 -0.55 8.47 8.32 1a6cA1 MET 107 HA -0.02 -0.03 0.21 -0.75 4.52 3.92 1a6cA1 MET 107 HB2 -0.10 -0.05 0.12 -0.04 2.15 2.08 1a6cA1 MET 107 HB3 -0.01 0.09 0.09 -0.04 2.03 2.16 1a6cA1 MET 107 HG2 -0.03 -0.07 -0.44 -0.04 2.63 2.05 1a6cA1 MET 107 HG3 -0.07 0.00 -0.06 -0.04 2.56 2.39 1a6cA1 MET 107 HE3 0.02 -0.06 -0.10 -0.04 2.10 1.92 1a6cA1 LEU 108 H 0.08 -0.02 -0.75 -0.55 8.37 7.13 1a6cA1 LEU 108 HA 0.01 -0.11 0.23 -0.75 4.35 3.73 1a6cA1 LEU 108 HB2 0.07 -0.11 -0.06 -0.04 1.64 1.49 1a6cA1 LEU 108 HB3 0.07 0.39 -0.01 -0.04 1.64 2.05 1a6cA1 LEU 108 HG 0.01 0.04 -0.17 -0.04 1.64 1.48 1a6cA1 LEU 108 HD13 0.04 -0.02 0.00 -0.04 0.93 0.91 1a6cA1 LEU 108 HD23 0.05 -0.02 -0.02 -0.04 0.89 0.86 1a6cA1 LYS 109 H -0.02 0.02 0.18 -0.55 8.42 8.04 1a6cA1 LYS 109 HA -0.05 0.01 0.44 -0.75 4.32 3.96 1a6cA1 LYS 109 HB2 -0.04 -0.03 0.12 -0.04 1.87 1.89 1a6cA1 LYS 109 HB3 -0.03 0.00 0.18 -0.04 1.79 1.90 1a6cA1 LYS 109 HG2 -0.01 -0.04 0.09 -0.04 1.46 1.46 1a6cA1 LYS 109 HG3 -0.03 0.04 0.06 -0.04 1.46 1.49 1a6cA1 LYS 109 HD2 -0.02 -0.01 0.05 -0.04 1.69 1.67 1a6cA1 LYS 109 HD3 -0.01 -0.01 0.05 -0.04 1.68 1.68 1a6cA1 LYS 109 HE2 0.01 -0.01 0.02 -0.04 2.99 2.97 1a6cA1 LYS 109 HE3 0.00 0.02 0.02 -0.04 2.99 2.99 1a6cA1 ASP 110 H -0.11 0.20 0.16 -0.55 8.40 8.10 1a6cA1 ASP 110 HA -0.14 -0.15 0.38 -0.75 4.63 3.97 1a6cA1 ASP 110 HB2 -0.23 -0.36 0.24 -0.04 2.71 2.32 1a6cA1 ASP 110 HB3 -0.22 0.50 0.10 -0.04 2.70 3.04 1a6cA1 ALA 111 H -0.12 0.05 0.24 -0.55 8.40 8.02 1a6cA1 ALA 111 HA -0.11 0.44 0.87 -0.75 4.34 4.78 1a6cA1 ALA 111 HB3 -0.04 -0.01 0.12 -0.04 1.41 1.43 1a6cA1 ASP 112 H -0.18 -0.18 0.08 -0.55 8.40 7.58 1a6cA1 ASP 112 HA -0.05 0.19 0.63 -0.75 4.63 4.65 1a6cA1 ASP 112 HB2 0.02 0.05 -0.07 -0.04 2.71 2.67 1a6cA1 ASP 112 HB3 0.10 0.10 -0.34 -0.04 2.70 2.52 1a6cA1 VAL 113 H -0.13 -0.15 0.16 -0.55 8.24 7.57 1a6cA1 VAL 113 HA -0.06 0.08 0.26 -0.75 4.13 3.65 1a6cA1 VAL 113 HB -0.16 0.15 0.10 -0.04 2.12 2.17 1a6cA1 VAL 113 HG13 -0.04 0.01 0.08 -0.04 0.97 0.99 1a6cA1 VAL 113 HG23 -0.08 -0.05 0.11 -0.04 0.95 0.89 1a6cA1 HIS 114 H -0.21 -0.13 -1.07 -0.55 8.41 6.45 1a6cA1 HIS 114 HA 0.00 0.03 0.39 -0.75 4.63 4.30 1a6cA1 HIS 114 HB2 -0.06 0.50 0.21 -0.04 3.26 3.87 1a6cA1 HIS 114 HB3 0.02 -0.11 0.03 -0.04 3.20 3.10 1a6cA1 HIS 114 HD2 0.01 -0.08 -0.13 -0.04 6.97 6.72 1a6cA1 HIS 114 HE1 -0.68 0.07 -0.08 -0.04 7.75 7.01 1a6cA1 GLU 115 H 0.10 0.41 0.38 -0.55 8.60 8.94 1a6cA1 GLU 115 HA 0.15 0.07 0.52 -0.75 4.29 4.27 1a6cA1 GLU 115 HB2 0.07 0.12 0.05 -0.04 2.09 2.29 1a6cA1 GLU 115 HB3 0.02 0.06 -0.16 -0.04 1.99 1.86 1a6cA1 GLU 115 HG2 0.03 0.19 0.02 -0.04 2.34 2.54 1a6cA1 GLU 115 HG3 0.08 -0.08 -0.25 -0.04 2.34 2.05 1a6cA1 TRP 116 H 0.31 0.51 0.24 -0.55 7.97 8.48 1a6cA1 TRP 116 HA 0.09 0.16 0.84 -0.75 4.62 4.95 1a6cA1 TRP 116 HB2 0.10 0.04 -0.14 -0.04 3.23 3.19 1a6cA1 TRP 116 HB3 0.14 -0.10 0.01 -0.04 3.23 3.24 1a6cA1 TRP 116 HD1 0.13 -0.06 0.05 -0.04 7.22 7.30 1a6cA1 TRP 116 HE1 0.12 0.04 -0.11 -0.04 10.20 10.21 1a6cA1 TRP 116 HE3 -0.00 -0.02 -0.21 -0.04 7.59 7.32 1a6cA1 TRP 116 HZ2 -0.03 0.02 -0.10 -0.04 7.44 7.28 1a6cA1 TRP 116 HZ3 -0.15 -0.03 -0.43 -0.04 7.13 6.48 1a6cA1 TRP 116 HH2 -0.04 -0.08 -0.20 -0.04 7.19 6.83 1a6cA1 GLN 117 H 0.46 0.23 0.10 -0.55 8.47 8.72 1a6cA1 GLN 117 HA -0.16 0.28 1.20 -0.75 4.36 4.93 1a6cA1 GLN 117 HB2 0.03 -0.00 -0.10 -0.04 2.15 2.04 1a6cA1 GLN 117 HB3 0.08 -0.04 0.12 -0.04 2.02 2.14 1a6cA1 GLN 117 HG2 -0.06 -0.05 -0.30 -0.04 2.40 1.95 1a6cA1 GLN 117 HG3 -0.11 0.14 -0.14 -0.04 2.39 2.24 1a6cA1 GLN 117 HE21 -0.03 -0.03 -0.08 -0.04 6.97 6.78 1a6cA1 GLN 117 HE22 -0.05 0.03 -0.11 -0.04 7.69 7.52 1a6cA1 PHE 118 H -0.71 0.60 0.21 -0.55 8.34 7.88 1a6cA1 PHE 118 HA -0.12 0.18 0.84 -0.75 4.62 4.76 1a6cA1 PHE 118 HB2 -0.22 -0.05 0.02 -0.04 3.15 2.86 1a6cA1 PHE 118 HB3 -0.60 0.05 -0.19 -0.04 3.06 2.29 1a6cA1 PHE 118 HD2 -1.11 -0.04 -0.41 -0.04 7.28 5.68 1a6cA1 PHE 118 HE2 -0.77 -0.01 -0.18 -0.04 7.38 6.37 1a6cA1 PHE 118 HZ -0.96 -0.00 -0.17 -0.04 7.32 6.14 1a6cA1 ASN 119 H 0.10 0.17 0.15 -0.55 8.53 8.40 1a6cA1 ASN 119 HA -0.14 0.26 1.13 -0.75 4.76 5.26 1a6cA1 ASN 119 HB2 -0.05 0.10 0.03 -0.04 2.88 2.93 1a6cA1 ASN 119 HB3 0.02 -0.09 0.22 -0.04 2.79 2.89 1a6cA1 ASN 119 HD21 -0.07 0.14 -0.16 -0.04 7.03 6.90 1a6cA1 ASN 119 HD22 -0.09 -0.02 -0.09 -0.04 7.74 7.50 1a6cA1 TYR 120 H 0.03 0.53 0.17 -0.55 8.29 8.46 1a6cA1 TYR 120 HA 0.28 -0.04 0.47 -0.75 4.56 4.52 1a6cA1 TYR 120 HB2 0.31 -0.04 0.07 -0.04 3.06 3.36 1a6cA1 TYR 120 HB3 -0.03 0.13 0.21 -0.04 2.98 3.25 1a6cA1 TYR 120 HD2 0.16 -0.04 -0.14 -0.04 7.15 7.09 1a6cA1 TYR 120 HE2 0.02 0.36 -0.07 -0.04 6.85 7.13 1a6cA1 GLY 121 H -0.01 0.02 0.37 -0.55 8.43 8.27 1a6cA1 GLY 121 HA2 -0.10 -0.14 0.40 -0.51 4.01 3.65 1a6cA1 GLY 121 HA3 -0.01 0.25 0.48 -0.51 4.01 4.22 1a6cA1 GLU 122 H 0.03 0.41 0.15 -0.55 8.60 8.64 1a6cA1 GLU 122 HA 0.03 0.17 0.57 -0.75 4.29 4.30 1a6cA1 GLU 122 HB2 0.04 -0.04 0.27 -0.04 2.09 2.32 1a6cA1 GLU 122 HB3 0.06 0.03 0.10 -0.04 1.99 2.14 1a6cA1 GLU 122 HG2 0.03 0.05 0.14 -0.04 2.34 2.52 1a6cA1 GLU 122 HG3 0.02 -0.00 0.08 -0.04 2.34 2.40 1a6cA1 LEU 123 H 0.07 0.07 0.17 -0.55 8.37 8.14 1a6cA1 LEU 123 HA 0.04 0.28 0.87 -0.75 4.35 4.78 1a6cA1 LEU 123 HB2 0.20 -0.09 0.06 -0.04 1.64 1.77 1a6cA1 LEU 123 HB3 0.09 0.12 0.05 -0.04 1.64 1.86 1a6cA1 LEU 123 HG 0.15 -0.09 0.04 -0.04 1.64 1.69 1a6cA1 LEU 123 HD13 0.10 0.01 -0.04 -0.04 0.93 0.95 1a6cA1 LEU 123 HD23 0.12 0.05 0.02 -0.04 0.89 1.04 1a6cA1 THR 124 H -0.08 -0.22 0.00 -0.55 8.28 7.43 1a6cA1 THR 124 HA 0.12 0.26 0.88 -0.75 4.39 4.89 1a6cA1 THR 124 HB -0.12 0.13 -0.05 -0.04 4.32 4.24 1a6cA1 THR 124 HG23 -0.50 -0.00 -0.09 -0.04 1.22 0.59 1a6cA1 GLY 125 H 0.01 0.11 -0.08 -0.55 8.43 7.93 1a6cA1 GLY 125 HA2 0.11 0.25 0.37 -0.51 4.01 4.23 1a6cA1 GLY 125 HA3 0.28 -0.04 0.30 -0.51 4.01 4.05 1a6cA1 HIS 126 H -0.26 -0.06 -0.19 -0.55 8.41 7.35 1a6cA1 HIS 126 HA -0.51 -0.03 0.83 -0.75 4.63 4.17 1a6cA1 HIS 126 HB2 -1.72 -0.06 -0.03 -0.04 3.26 1.42 1a6cA1 HIS 126 HB3 -0.90 0.07 -0.37 -0.04 3.20 1.96 1a6cA1 HIS 126 HD2 0.22 -0.08 -0.12 -0.04 6.97 6.93 1a6cA1 HIS 126 HE1 0.08 -0.10 -0.08 -0.04 7.75 7.61 1a6cA1 GLY 127 H -0.16 -0.15 0.12 -0.55 8.43 7.69 1a6cA1 GLY 127 HA2 0.03 0.05 0.50 -0.51 4.01 4.08 1a6cA1 GLY 127 HA3 -0.01 0.14 0.42 -0.51 4.01 4.05 1a6cA1 LEU 128 H 0.16 0.47 0.37 -0.55 8.37 8.82 1a6cA1 LEU 128 HA 0.32 0.06 0.66 -0.75 4.35 4.65 1a6cA1 LEU 128 HB2 -0.36 0.04 -0.19 -0.04 1.64 1.09 1a6cA1 LEU 128 HB3 0.01 -0.01 -0.03 -0.04 1.64 1.58 1a6cA1 LEU 128 HG 0.92 0.06 -0.32 -0.04 1.64 2.26 1a6cA1 LEU 128 HD13 0.06 -0.02 -0.01 -0.04 0.93 0.92 1a6cA1 LEU 128 HD23 -0.38 -0.03 -0.10 -0.04 0.89 0.33 1a6cA1 CYS 129 H 0.19 0.19 0.18 -0.55 8.50 8.52 1a6cA1 CYS 129 HA -0.24 0.35 1.14 -0.75 4.58 5.07 1a6cA1 CYS 129 HB2 -0.35 0.05 0.09 -0.04 2.97 2.72 1a6cA1 CYS 129 HB3 -0.05 -0.03 -0.06 -0.04 2.97 2.79 1a6cA1 ASN 130 H -1.20 0.47 0.23 -0.55 8.53 7.48 1a6cA1 ASN 130 HA -1.87 0.02 0.37 -0.75 4.76 2.53 1a6cA1 ASN 130 HB2 -0.56 -0.05 -0.04 -0.04 2.88 2.19 1a6cA1 ASN 130 HB3 -1.09 0.10 -0.08 -0.04 2.79 1.68 1a6cA1 ASN 130 HD21 -0.99 -0.00 0.06 -0.04 7.03 6.06 1a6cA1 ASN 130 HD22 -0.31 -0.05 0.02 -0.04 7.74 7.37 1a6cA1 TRP 131 H -0.40 0.08 -0.12 -0.55 7.97 6.97 1a6cA1 TRP 131 HA -0.15 0.01 0.51 -0.75 4.62 4.24 1a6cA1 TRP 131 HB2 -0.13 -0.02 0.08 -0.04 3.23 3.12 1a6cA1 TRP 131 HB3 -0.09 0.04 -0.06 -0.04 3.23 3.08 1a6cA1 TRP 131 HD1 -0.16 0.02 -0.15 -0.04 7.22 6.89 1a6cA1 TRP 131 HE1 -0.09 0.00 -0.01 -0.04 10.20 10.06 1a6cA1 TRP 131 HE3 -0.08 -0.00 -0.01 -0.04 7.59 7.46 1a6cA1 TRP 131 HZ2 -0.05 -0.00 0.00 -0.04 7.44 7.35 1a6cA1 TRP 131 HZ3 -0.05 -0.02 -0.00 -0.04 7.13 7.02 1a6cA1 TRP 131 HH2 -0.04 -0.01 0.00 -0.04 7.19 7.10 1a6cA1 ALA 132 H 0.10 0.09 0.25 -0.55 8.40 8.29 1a6cA1 ALA 132 HA 0.10 0.05 0.53 -0.75 4.34 4.27 1a6cA1 ALA 132 HB3 0.07 0.01 0.17 -0.04 1.41 1.62 1a6cA1 ASN 133 H 0.11 0.13 0.25 -0.55 8.53 8.47 1a6cA1 ASN 133 HA 0.05 0.10 0.63 -0.75 4.76 4.79 1a6cA1 ASN 133 HB2 0.06 -0.14 0.23 -0.04 2.88 3.00 1a6cA1 ASN 133 HB3 0.06 0.11 0.15 -0.04 2.79 3.06 1a6cA1 ASN 133 HD21 0.28 0.07 0.02 -0.04 7.03 7.37 1a6cA1 ASN 133 HD22 0.18 0.06 0.15 -0.04 7.74 8.09 1a6cA1 VAL 134 H 0.04 0.01 0.22 -0.55 8.24 7.95 1a6cA1 VAL 134 HA 0.03 0.31 1.00 -0.75 4.13 4.72 1a6cA1 VAL 134 HB -0.01 0.02 0.06 -0.04 2.12 2.15 1a6cA1 VAL 134 HG13 0.00 0.00 -0.13 -0.04 0.97 0.80 1a6cA1 VAL 134 HG23 -0.01 -0.00 0.01 -0.04 0.95 0.91 1a6cA1 ALA 135 H 0.04 -0.05 0.17 -0.55 8.40 8.01 1a6cA1 ALA 135 HA -0.12 0.10 0.52 -0.75 4.34 4.08 1a6cA1 ALA 135 HB3 -0.25 0.00 0.13 -0.04 1.41 1.25 1a6cA1 THR 136 H 0.11 0.04 -0.25 -0.55 8.28 7.63 1a6cA1 THR 136 HA -0.02 0.33 0.98 -0.75 4.39 4.92 1a6cA1 THR 136 HB -0.02 0.04 0.01 -0.04 4.32 4.31 1a6cA1 THR 136 HG23 0.26 -0.01 -0.25 -0.04 1.22 1.17 1a6cA1 GLN 137 H -0.06 0.57 0.07 -0.55 8.47 8.51 1a6cA1 GLN 137 HA 0.12 0.12 0.71 -0.75 4.36 4.56 1a6cA1 GLN 137 HB2 0.05 0.11 -0.22 -0.04 2.15 2.05 1a6cA1 GLN 137 HB3 0.03 -0.01 0.01 -0.04 2.02 2.01 1a6cA1 GLN 137 HG2 0.07 -0.05 -0.33 -0.04 2.40 2.05 1a6cA1 GLN 137 HG3 0.07 0.01 -0.01 -0.04 2.39 2.42 1a6cA1 GLN 137 HE21 0.04 -0.04 -0.04 -0.04 6.97 6.89 1a6cA1 GLN 137 HE22 0.04 0.09 -0.05 -0.04 7.69 7.73 1a6cA1 PRO 138 HA 0.25 0.17 0.60 -0.51 4.44 4.95 1a6cA1 PRO 138 HB2 0.20 -0.05 0.05 -0.04 2.28 2.44 1a6cA1 PRO 138 HB3 0.60 0.06 0.04 -0.04 2.02 2.69 1a6cA1 PRO 138 HG2 0.11 -0.22 0.20 -0.04 2.03 2.08 1a6cA1 PRO 138 HG3 0.07 0.11 0.05 -0.04 2.03 2.22 1a6cA1 PRO 138 HD2 0.16 0.12 0.19 -0.04 3.68 4.11 1a6cA1 PRO 138 HD3 0.26 0.20 0.04 -0.04 3.65 4.10 1a6cA1 THR 139 H 0.04 0.65 0.39 -0.55 8.28 8.82 1a6cA1 THR 139 HA 0.04 0.10 1.02 -0.75 4.39 4.80 1a6cA1 THR 139 HB -0.21 -0.03 -0.04 -0.04 4.32 4.00 1a6cA1 THR 139 HG23 0.03 -0.04 -0.13 -0.04 1.22 1.05 1a6cA1 LEU 140 H 0.03 0.46 0.28 -0.55 8.37 8.59 1a6cA1 LEU 140 HA -0.09 0.34 1.07 -0.75 4.35 4.92 1a6cA1 LEU 140 HB2 0.02 -0.00 0.12 -0.04 1.64 1.74 1a6cA1 LEU 140 HB3 -0.28 0.03 -0.17 -0.04 1.64 1.17 1a6cA1 LEU 140 HG -0.04 0.06 -0.17 -0.04 1.64 1.45 1a6cA1 LEU 140 HD13 -0.18 0.01 -0.29 -0.04 0.93 0.43 1a6cA1 LEU 140 HD23 -0.24 -0.01 -0.18 -0.04 0.89 0.42 1a6cA1 TYR 141 H 0.01 0.53 0.28 -0.55 8.29 8.56 1a6cA1 TYR 141 HA 0.23 0.17 1.05 -0.75 4.56 5.25 1a6cA1 TYR 141 HB2 0.12 -0.02 0.05 -0.04 3.06 3.17 1a6cA1 TYR 141 HB3 0.19 0.06 -0.07 -0.04 2.98 3.12 1a6cA1 TYR 141 HD2 0.12 0.00 -0.10 -0.04 7.15 7.13 1a6cA1 TYR 141 HE2 -0.02 -0.05 -0.07 -0.04 6.85 6.67 1a6cA1 PHE 142 H 0.40 0.77 0.35 -0.55 8.34 9.31 1a6cA1 PHE 142 HA 0.16 0.30 0.97 -0.75 4.62 5.28 1a6cA1 PHE 142 HB2 -0.22 -0.01 0.06 -0.04 3.15 2.94 1a6cA1 PHE 142 HB3 -0.15 0.00 -0.10 -0.04 3.06 2.77 1a6cA1 PHE 142 HD2 0.18 0.09 -0.30 -0.04 7.28 7.21 1a6cA1 PHE 142 HE2 0.23 -0.01 -0.29 -0.04 7.38 7.26 1a6cA1 PHE 142 HZ 0.08 -0.05 -0.27 -0.04 7.32 7.04 1a6cA1 PHE 143 H -0.08 0.66 0.26 -0.55 8.34 8.62 1a6cA1 PHE 143 HA -0.02 0.03 0.86 -0.75 4.62 4.74 1a6cA1 PHE 143 HB2 0.02 0.22 -0.21 -0.04 3.15 3.14 1a6cA1 PHE 143 HB3 0.10 -0.04 -0.36 -0.04 3.06 2.71 1a6cA1 PHE 143 HD2 0.03 0.12 -0.41 -0.04 7.28 6.99 1a6cA1 PHE 143 HE2 -0.01 -0.02 -0.29 -0.04 7.38 7.01 1a6cA1 PHE 143 HZ -0.04 -0.02 -0.27 -0.04 7.32 6.95 1a6cA1 VAL 144 H 0.10 0.54 0.17 -0.55 8.24 8.50 1a6cA1 VAL 144 HA -0.08 0.02 0.69 -0.75 4.13 4.00 1a6cA1 VAL 144 HB 0.02 0.65 0.13 -0.04 2.12 2.87 1a6cA1 VAL 144 HG13 -0.04 -0.06 -0.05 -0.04 0.97 0.78 1a6cA1 VAL 144 HG23 -0.01 -0.01 -0.02 -0.04 0.95 0.87 1a6cA1 ALA 145 H -0.15 0.50 0.32 -0.55 8.40 8.52 1a6cA1 ALA 145 HA 0.01 0.20 0.75 -0.75 4.34 4.54 1a6cA1 ALA 145 HB3 -0.25 -0.01 -0.09 -0.04 1.41 1.02 1a6cA1 SER 146 H -0.08 0.09 0.11 -0.55 8.46 8.04 1a6cA1 SER 146 HA -0.08 0.14 0.75 -0.75 4.49 4.54 1a6cA1 SER 146 HB2 -0.11 -0.03 0.01 -0.04 3.95 3.79 1a6cA1 SER 146 HB3 -0.09 -0.02 0.05 -0.04 3.93 3.82 1a6cA1 THR 147 H -0.05 0.05 0.09 -0.55 8.28 7.82 1a6cA1 THR 147 HA -0.03 0.17 1.03 -0.75 4.39 4.81 1a6cA1 THR 147 HB -0.04 -0.01 0.03 -0.04 4.32 4.26 1a6cA1 THR 147 HG23 -0.02 0.01 -0.04 -0.04 1.22 1.12 1a6cA1 ASN 148 H -0.03 0.04 0.05 -0.55 8.53 8.04 1a6cA1 ASN 148 HA -0.00 0.24 0.87 -0.75 4.76 5.11 1a6cA1 ASN 148 HB2 0.03 0.08 0.24 -0.04 2.88 3.19 1a6cA1 ASN 148 HB3 0.01 -0.01 0.16 -0.04 2.79 2.92 1a6cA1 ASN 148 HD21 -0.01 0.06 -0.04 -0.04 7.03 6.99 1a6cA1 ASN 148 HD22 -0.00 -0.03 0.05 -0.04 7.74 7.72 1a6cA1 GLN 149 H -0.00 0.27 -0.23 -0.55 8.47 7.96 1a6cA1 GLN 149 HA 0.00 0.08 0.71 -0.75 4.36 4.40 1a6cA1 GLN 149 HB2 -0.00 -0.03 -0.02 -0.04 2.15 2.06 1a6cA1 GLN 149 HB3 -0.05 0.05 -0.36 -0.04 2.02 1.62 1a6cA1 GLN 149 HG2 0.01 0.02 -0.12 -0.04 2.40 2.27 1a6cA1 GLN 149 HG3 0.01 0.08 -0.11 -0.04 2.39 2.33 1a6cA1 GLN 149 HE21 -0.02 0.17 -0.09 -0.04 6.97 6.99 1a6cA1 GLN 149 HE22 -0.00 0.39 0.02 -0.04 7.69 8.06 1a6cA1 VAL 150 H 0.03 0.00 0.14 -0.55 8.24 7.86 1a6cA1 VAL 150 HA 0.06 0.21 0.85 -0.75 4.13 4.50 1a6cA1 VAL 150 HB 0.07 -0.15 0.14 -0.04 2.12 2.14 1a6cA1 VAL 150 HG13 0.08 0.03 -0.19 -0.04 0.97 0.86 1a6cA1 VAL 150 HG23 0.16 0.02 0.07 -0.04 0.95 1.15 1a6cA1 THR 151 H 0.05 0.13 0.10 -0.55 8.28 8.01 1a6cA1 THR 151 HA 0.06 0.35 0.66 -0.75 4.39 4.70 1a6cA1 THR 151 HB 0.04 -0.06 0.16 -0.04 4.32 4.42 1a6cA1 THR 151 HG23 0.04 0.04 -0.14 -0.04 1.22 1.12 1a6cA1 MET 152 H 0.10 0.26 0.28 -0.55 8.47 8.56 1a6cA1 MET 152 HA 0.06 0.07 0.59 -0.75 4.52 4.48 1a6cA1 MET 152 HB2 0.19 0.07 0.19 -0.04 2.15 2.56 1a6cA1 MET 152 HB3 0.16 -0.04 0.05 -0.04 2.03 2.16 1a6cA1 MET 152 HG2 -0.04 0.04 0.08 -0.04 2.63 2.67 1a6cA1 MET 152 HG3 0.01 -0.08 0.12 -0.04 2.56 2.56 1a6cA1 MET 152 HE3 0.11 0.02 0.06 -0.04 2.10 2.25 1a6cA1 ALA 153 H 0.06 0.11 0.15 -0.55 8.40 8.17 1a6cA1 ALA 153 HA 0.05 0.12 0.38 -0.75 4.34 4.13 1a6cA1 ALA 153 HB3 0.04 0.00 0.09 -0.04 1.41 1.50 1a6cA1 ALA 154 H 0.12 0.17 -0.21 -0.55 8.40 7.94 1a6cA1 ALA 154 HA 0.08 0.09 0.40 -0.75 4.34 4.16 1a6cA1 ALA 154 HB3 0.08 0.04 -0.09 -0.04 1.41 1.40 1a6cA1 ASP 155 H 0.08 0.14 0.09 -0.55 8.40 8.16 1a6cA1 ASP 155 HA 0.11 0.14 0.50 -0.75 4.63 4.62 1a6cA1 ASP 155 HB2 0.03 -0.02 0.16 -0.04 2.71 2.83 1a6cA1 ASP 155 HB3 -0.02 0.11 -0.13 -0.04 2.70 2.63 1a6cA1 TRP 156 H 0.39 0.20 0.29 -0.55 7.97 8.30 1a6cA1 TRP 156 HA 0.04 0.02 0.58 -0.75 4.62 4.50 1a6cA1 TRP 156 HB2 0.06 0.08 0.08 -0.04 3.23 3.40 1a6cA1 TRP 156 HB3 0.06 -0.03 0.11 -0.04 3.23 3.33 1a6cA1 TRP 156 HD1 0.06 0.04 0.12 -0.04 7.22 7.40 1a6cA1 TRP 156 HE1 0.06 0.01 -0.03 -0.04 10.20 10.20 1a6cA1 TRP 156 HE3 0.06 0.24 -0.12 -0.04 7.59 7.74 1a6cA1 TRP 156 HZ2 0.26 -0.04 -0.06 -0.04 7.44 7.56 1a6cA1 TRP 156 HZ3 0.04 0.06 0.06 -0.04 7.13 7.25 1a6cA1 TRP 156 HH2 0.43 0.02 -0.07 -0.04 7.19 7.52 1a6cA1 GLN 157 H 0.15 0.07 0.21 -0.55 8.47 8.36 1a6cA1 GLN 157 HA -0.10 0.08 0.57 -0.75 4.36 4.15 1a6cA1 GLN 157 HB2 -0.00 -0.00 0.07 -0.04 2.15 2.17 1a6cA1 GLN 157 HB3 0.06 -0.04 0.15 -0.04 2.02 2.15 1a6cA1 GLN 157 HG2 0.01 -0.03 -0.16 -0.04 2.40 2.18 1a6cA1 GLN 157 HG3 -0.06 0.10 -0.42 -0.04 2.39 1.97 1a6cA1 GLN 157 HE21 -0.02 -0.01 -0.06 -0.04 6.97 6.84 1a6cA1 GLN 157 HE22 -0.01 -0.01 -0.06 -0.04 7.69 7.57 1a6cA1 CYS 158 H -0.25 0.39 0.31 -0.55 8.50 8.40 1a6cA1 CYS 158 HA 0.03 0.19 0.95 -0.75 4.58 5.00 1a6cA1 CYS 158 HB2 -0.59 0.02 -0.13 -0.04 2.97 2.23 1a6cA1 CYS 158 HB3 -0.51 0.05 0.11 -0.04 2.97 2.58 1a6cA1 ILE 159 H -0.05 0.37 0.26 -0.55 8.25 8.27 1a6cA1 ILE 159 HA -0.29 0.22 1.31 -0.75 4.18 4.67 1a6cA1 ILE 159 HB -0.03 -0.02 0.14 -0.04 1.89 1.94 1a6cA1 ILE 159 HG12 -0.12 0.05 0.02 -0.04 1.49 1.40 1a6cA1 ILE 159 HG13 -0.09 -0.08 -0.26 -0.04 1.21 0.73 1a6cA1 ILE 159 HG23 -0.01 0.01 -0.15 -0.04 0.93 0.74 1a6cA1 ILE 159 HD13 -0.05 -0.01 -0.05 -0.04 0.88 0.73 1a6cA1 VAL 160 H -0.15 0.75 0.38 -0.55 8.24 8.67 1a6cA1 VAL 160 HA -0.01 0.32 1.11 -0.75 4.13 4.80 1a6cA1 VAL 160 HB 0.14 -0.08 -0.02 -0.04 2.12 2.12 1a6cA1 VAL 160 HG13 0.09 -0.01 -0.31 -0.04 0.97 0.70 1a6cA1 VAL 160 HG23 -0.53 0.01 -0.26 -0.04 0.95 0.12 1a6cA1 THR 161 H 0.06 0.78 0.40 -0.55 8.28 8.98 1a6cA1 THR 161 HA -0.01 0.18 1.09 -0.75 4.39 4.90 1a6cA1 THR 161 HB 0.26 0.01 0.17 -0.04 4.32 4.72 1a6cA1 THR 161 HG23 -0.23 0.02 -0.02 -0.04 1.22 0.95 1a6cA1 MET 162 H -0.15 0.42 0.25 -0.55 8.47 8.44 1a6cA1 MET 162 HA -0.18 0.22 1.06 -0.75 4.52 4.86 1a6cA1 MET 162 HB2 -0.29 -0.01 -0.11 -0.04 2.15 1.70 1a6cA1 MET 162 HB3 -0.09 -0.10 -0.00 -0.04 2.03 1.79 1a6cA1 MET 162 HG2 -0.14 0.04 -0.18 -0.04 2.63 2.30 1a6cA1 MET 162 HG3 -0.24 0.02 -0.06 -0.04 2.56 2.24 1a6cA1 MET 162 HE3 -0.13 -0.01 -0.13 -0.04 2.10 1.79 1a6cA1 HIS 163 H -0.04 0.39 0.24 -0.55 8.41 8.45 1a6cA1 HIS 163 HA -0.04 0.25 0.89 -0.75 4.63 4.98 1a6cA1 HIS 163 HB2 -0.06 0.03 0.07 -0.04 3.26 3.27 1a6cA1 HIS 163 HB3 -0.03 0.02 -0.07 -0.04 3.20 3.09 1a6cA1 HIS 163 HD2 -0.03 0.21 -0.09 -0.04 6.97 7.02 1a6cA1 HIS 163 HE1 0.04 -0.04 -0.09 -0.04 7.75 7.61 1a6cA1 VAL 164 H -0.13 0.51 0.20 -0.55 8.24 8.26 1a6cA1 VAL 164 HA -0.25 0.21 0.89 -0.75 4.13 4.22 1a6cA1 VAL 164 HB -0.65 0.01 -0.08 -0.04 2.12 1.36 1a6cA1 VAL 164 HG13 -0.76 -0.07 -0.14 -0.04 0.97 -0.04 1a6cA1 VAL 164 HG23 -0.11 0.03 -0.18 -0.04 0.95 0.65 1a6cA1 ASP 165 H -0.41 0.10 -0.27 -0.55 8.40 7.28 1a6cA1 ASP 165 HA -0.15 0.11 0.53 -0.75 4.63 4.36 1a6cA1 ASP 165 HB2 -0.13 0.12 -0.04 -0.04 2.71 2.62 1a6cA1 ASP 165 HB3 -0.19 -0.01 0.17 -0.04 2.70 2.63 1a6cA1 MET 166 H -0.29 0.18 -0.05 -0.55 8.47 7.76 1a6cA1 MET 166 HA -0.35 -0.04 0.36 -0.75 4.52 3.74 1a6cA1 MET 166 HB2 -0.08 -0.06 0.05 -0.04 2.15 2.01 1a6cA1 MET 166 HB3 -0.10 0.16 -0.06 -0.04 2.03 1.99 1a6cA1 MET 166 HG2 -0.36 -0.12 0.03 -0.04 2.63 2.13 1a6cA1 MET 166 HG3 -0.06 0.02 -0.03 -0.04 2.56 2.45 1a6cA1 MET 166 HE3 -0.61 0.00 -0.05 -0.04 2.10 1.40 1a6cA1 GLY 167 H -0.09 -0.08 -0.36 -0.55 8.43 7.35 1a6cA1 GLY 167 HA2 -0.06 -0.05 0.26 -0.51 4.01 3.65 1a6cA1 GLY 167 HA3 -0.09 0.20 0.56 -0.51 4.01 4.17 1a6cA1 PRO 168 HA -0.01 0.04 0.46 -0.51 4.44 4.42 1a6cA1 PRO 168 HB2 -0.01 0.12 0.05 -0.04 2.28 2.39 1a6cA1 PRO 168 HB3 -0.01 -0.04 0.10 -0.04 2.02 2.03 1a6cA1 PRO 168 HG2 -0.02 0.07 -0.05 -0.04 2.03 1.99 1a6cA1 PRO 168 HG3 -0.02 0.00 0.04 -0.04 2.03 2.02 1a6cA1 PRO 168 HD2 -0.04 0.13 0.21 -0.04 3.68 3.93 1a6cA1 PRO 168 HD3 -0.03 0.07 0.15 -0.04 3.65 3.79 1a6cA1 VAL 169 H -0.00 0.02 0.16 -0.55 8.24 7.86 1a6cA1 VAL 169 HA 0.01 0.27 0.59 -0.75 4.13 4.25 1a6cA1 VAL 169 HB -0.01 -0.14 0.13 -0.04 2.12 2.06 1a6cA1 VAL 169 HG13 -0.01 0.05 0.06 -0.04 0.97 1.02 1a6cA1 VAL 169 HG23 -0.00 -0.04 0.14 -0.04 0.95 1.01 1a6cA1 ILE 170 H 0.01 0.62 0.28 -0.55 8.25 8.61 1a6cA1 ILE 170 HA -0.00 0.05 0.80 -0.75 4.18 4.28 1a6cA1 ILE 170 HB -0.01 -0.11 0.00 -0.04 1.89 1.74 1a6cA1 ILE 170 HG12 0.03 -0.01 -0.38 -0.04 1.49 1.09 1a6cA1 ILE 170 HG13 0.02 0.09 -0.15 -0.04 1.21 1.13 1a6cA1 ILE 170 HG23 -0.01 0.00 -0.12 -0.04 0.93 0.76 1a6cA1 ILE 170 HD13 0.01 -0.02 -0.13 -0.04 0.88 0.70 1a6cA1 ASP 171 H -0.00 0.09 0.12 -0.55 8.40 8.05 1a6cA1 ASP 171 HA -0.01 0.18 0.65 -0.75 4.63 4.70 1a6cA1 ASP 171 HB2 -0.00 -0.02 0.10 -0.04 2.71 2.75 1a6cA1 ASP 171 HB3 -0.00 0.02 0.05 -0.04 2.70 2.72 1a6cA1 ARG 172 H -0.01 0.06 -0.18 -0.55 8.46 7.79 1a6cA1 ARG 172 HA -0.01 0.15 0.82 -0.75 4.34 4.55 1a6cA1 ARG 172 HB2 -0.04 0.00 -0.23 -0.04 1.90 1.60 1a6cA1 ARG 172 HB3 -0.05 0.12 -0.01 -0.04 1.80 1.81 1a6cA1 ARG 172 HG2 -0.01 0.02 -0.07 -0.04 1.67 1.57 1a6cA1 ARG 172 HG3 -0.01 -0.15 -0.32 -0.04 1.67 1.16 1a6cA1 ARG 172 HD2 0.01 -0.04 -0.06 -0.04 3.22 3.08 1a6cA1 ARG 172 HD3 -0.00 -0.07 -0.07 -0.04 3.22 3.04 1a6cA1 PHE 173 H 0.02 0.05 0.05 -0.55 8.34 7.91 1a6cA1 PHE 173 HA -0.10 0.17 0.62 -0.75 4.62 4.56 1a6cA1 PHE 173 HB2 -0.14 -0.01 0.03 -0.04 3.15 2.98 1a6cA1 PHE 173 HB3 -0.25 -0.11 0.17 -0.04 3.06 2.82 1a6cA1 PHE 173 HD2 -0.28 -0.03 -0.02 -0.04 7.28 6.90 1a6cA1 PHE 173 HE2 -0.55 -0.02 -0.08 -0.04 7.38 6.70 1a6cA1 PHE 173 HZ -0.24 -0.05 -0.07 -0.04 7.32 6.92 1a6cA1 GLU 174 H -0.29 -0.02 0.10 -0.55 8.60 7.84 1a6cA1 GLU 174 HA -0.89 0.11 0.52 -0.75 4.29 3.29 1a6cA1 GLU 174 HB2 -0.54 -0.07 0.15 -0.04 2.09 1.59 1a6cA1 GLU 174 HB3 -1.28 0.14 0.04 -0.04 1.99 0.85 1a6cA1 GLU 174 HG2 -0.54 -0.16 0.06 -0.04 2.34 1.66 1a6cA1 GLU 174 HG3 -0.84 0.06 0.04 -0.04 2.34 1.56 1a6cA1 LEU 175 H -0.18 0.27 0.05 -0.55 8.37 7.96 1a6cA1 LEU 175 HA -0.00 0.05 0.42 -0.75 4.35 4.07 1a6cA1 LEU 175 HB2 0.05 0.10 -0.08 -0.04 1.64 1.67 1a6cA1 LEU 175 HB3 0.03 -0.16 0.11 -0.04 1.64 1.59 1a6cA1 LEU 175 HG -0.12 0.12 -0.22 -0.04 1.64 1.38 1a6cA1 LEU 175 HD13 -0.03 -0.02 -0.00 -0.04 0.93 0.83 1a6cA1 LEU 175 HD23 -0.03 0.01 -0.18 -0.04 0.89 0.64 1a6cA1 ASN 176 H 0.09 0.02 0.07 -0.55 8.53 8.17 1a6cA1 ASN 176 HA 0.16 0.09 0.46 -0.75 4.76 4.72 1a6cA1 ASN 176 HB2 0.06 -0.07 0.12 -0.04 2.88 2.94 1a6cA1 ASN 176 HB3 0.04 0.13 -0.02 -0.04 2.79 2.90 1a6cA1 ASN 176 HD21 0.03 -0.02 0.01 -0.04 7.03 7.01 1a6cA1 ASN 176 HD22 0.03 -0.01 0.02 -0.04 7.74 7.75 1a6cA1 PRO 177 HA -1.37 0.06 0.43 -0.51 4.44 3.05 1a6cA1 PRO 177 HB2 -0.59 0.05 0.08 -0.04 2.28 1.78 1a6cA1 PRO 177 HB3 -1.20 0.03 0.10 -0.04 2.02 0.91 1a6cA1 PRO 177 HG2 -0.12 -0.01 0.08 -0.04 2.03 1.94 1a6cA1 PRO 177 HG3 -0.11 0.02 0.07 -0.04 2.03 1.97 1a6cA1 PRO 177 HD2 0.05 -0.00 0.22 -0.04 3.68 3.91 1a6cA1 PRO 177 HD3 0.17 0.18 0.20 -0.04 3.65 4.17 1a6cA1 THR 178 H -0.35 0.31 0.46 -0.55 8.28 8.15 1a6cA1 THR 178 HA -0.01 0.10 0.64 -0.75 4.39 4.36 1a6cA1 THR 178 HB -0.03 -0.00 0.13 -0.04 4.32 4.38 1a6cA1 THR 178 HG23 0.02 0.00 0.10 -0.04 1.22 1.30 1a6cA1 MET 179 H -0.13 0.19 -0.22 -0.55 8.47 7.77 1a6cA1 MET 179 HA 0.07 0.04 0.38 -0.75 4.52 4.26 1a6cA1 MET 179 HB2 0.25 -0.05 -0.34 -0.04 2.15 1.97 1a6cA1 MET 179 HB3 0.17 0.03 -0.18 -0.04 2.03 2.00 1a6cA1 MET 179 HG2 0.27 0.31 0.31 -0.04 2.63 3.48 1a6cA1 MET 179 HG3 0.10 -0.05 0.00 -0.04 2.56 2.58 1a6cA1 MET 179 HE3 -0.16 0.04 -0.00 -0.04 2.10 1.94 1a6cA1 THR 180 H 0.06 0.24 0.15 -0.55 8.28 8.19 1a6cA1 THR 180 HA 0.14 0.24 0.93 -0.75 4.39 4.95 1a6cA1 THR 180 HB 0.07 0.00 0.01 -0.04 4.32 4.35 1a6cA1 THR 180 HG23 0.02 0.01 -0.00 -0.04 1.22 1.21 1a6cA1 TRP 181 H 0.33 0.28 0.17 -0.55 7.97 8.21 1a6cA1 TRP 181 HA 0.22 0.05 0.01 -0.75 4.62 4.15 1a6cA1 TRP 181 HB2 0.14 -0.26 0.08 -0.04 3.23 3.16 1a6cA1 TRP 181 HB3 0.08 0.06 0.07 -0.04 3.23 3.40 1a6cA1 TRP 181 HD1 0.09 0.15 -0.10 -0.04 7.22 7.31 1a6cA1 TRP 181 HE1 0.25 -0.04 -0.04 -0.04 10.20 10.34 1a6cA1 TRP 181 HE3 0.14 0.04 -0.13 -0.04 7.59 7.60 1a6cA1 TRP 181 HZ2 -0.31 -0.03 -0.05 -0.04 7.44 7.01 1a6cA1 TRP 181 HZ3 -0.35 0.08 -0.12 -0.04 7.13 6.70 1a6cA1 TRP 181 HH2 -0.32 -0.05 -0.31 -0.04 7.19 6.47 1a6cA1 PRO 182 HA -0.82 0.03 0.71 -0.51 4.44 3.86 1a6cA1 PRO 182 HB2 -0.13 -0.01 0.08 -0.04 2.28 2.17 1a6cA1 PRO 182 HB3 -0.18 0.04 0.07 -0.04 2.02 1.91 1a6cA1 PRO 182 HG2 -0.01 0.02 0.06 -0.04 2.03 2.06 1a6cA1 PRO 182 HG3 -0.08 0.04 0.04 -0.04 2.03 1.98 1a6cA1 PRO 182 HD2 0.02 0.07 0.07 -0.04 3.68 3.80 1a6cA1 PRO 182 HD3 0.18 0.04 0.07 -0.04 3.65 3.90 1a6cA1 ILE 183 H -0.77 0.09 0.21 -0.55 8.25 7.24 1a6cA1 ILE 183 HA -0.26 0.06 0.42 -0.75 4.18 3.65 1a6cA1 ILE 183 HB -0.26 0.01 0.10 -0.04 1.89 1.70 1a6cA1 ILE 183 HG12 -0.29 -0.05 0.13 -0.04 1.49 1.24 1a6cA1 ILE 183 HG13 -0.24 -0.07 0.21 -0.04 1.21 1.07 1a6cA1 ILE 183 HG23 -0.54 0.01 0.09 -0.04 0.93 0.46 1a6cA1 ILE 183 HD13 -0.18 0.08 0.05 -0.04 0.88 0.79 1a6cA1 GLN 184 H -0.11 0.17 0.21 -0.55 8.47 8.19 1a6cA1 GLN 184 HA -0.08 0.14 0.93 -0.75 4.36 4.59 1a6cA1 GLN 184 HB2 -0.06 0.14 0.07 -0.04 2.15 2.25 1a6cA1 GLN 184 HB3 -0.03 -0.07 0.13 -0.04 2.02 2.01 1a6cA1 GLN 184 HG2 -0.03 -0.07 -0.00 -0.04 2.40 2.26 1a6cA1 GLN 184 HG3 -0.03 0.05 -0.04 -0.04 2.39 2.32 1a6cA1 GLN 184 HE21 -0.08 -0.05 -0.08 -0.04 6.97 6.72 1a6cA1 GLN 184 HE22 -0.09 0.08 -0.22 -0.04 7.69 7.42 1a6cA1 LEU 185 H -0.06 0.17 0.04 -0.55 8.37 7.98 1a6cA1 LEU 185 HA -0.01 0.10 0.75 -0.75 4.35 4.43 1a6cA1 LEU 185 HB2 -0.03 0.02 0.08 -0.04 1.64 1.66 1a6cA1 LEU 185 HB3 -0.07 0.00 -0.03 -0.04 1.64 1.50 1a6cA1 LEU 185 HG -0.12 0.05 -0.11 -0.04 1.64 1.42 1a6cA1 LEU 185 HD13 0.05 0.00 -0.06 -0.04 0.93 0.88 1a6cA1 LEU 185 HD23 -0.15 0.01 -0.09 -0.04 0.89 0.62 1a6cA1 GLY 186 H 0.00 0.07 0.04 -0.55 8.43 8.00 1a6cA1 GLY 186 HA2 -0.03 0.21 0.71 -0.51 4.01 4.38 1a6cA1 GLY 186 HA3 -0.02 -0.07 0.42 -0.51 4.01 3.83 1a6cA1 ASP 187 H -0.05 0.07 0.19 -0.55 8.40 8.07 1a6cA1 ASP 187 HA -0.11 0.26 0.89 -0.75 4.63 4.91 1a6cA1 ASP 187 HB2 -0.04 -0.02 0.07 -0.04 2.71 2.68 1a6cA1 ASP 187 HB3 -0.05 0.02 0.11 -0.04 2.70 2.75 1a6cA1 THR 188 H -0.07 0.02 0.07 -0.55 8.28 7.75 1a6cA1 THR 188 HA -0.20 0.38 0.65 -0.75 4.39 4.47 1a6cA1 THR 188 HB -0.03 -0.01 -0.12 -0.04 4.32 4.12 1a6cA1 THR 188 HG23 -0.04 0.01 -0.19 -0.04 1.22 0.96 1a6cA1 PHE 189 H -0.24 0.59 0.25 -0.55 8.34 8.39 1a6cA1 PHE 189 HA 0.03 0.16 0.95 -0.75 4.62 5.00 1a6cA1 PHE 189 HB2 0.02 -0.02 0.03 -0.04 3.15 3.14 1a6cA1 PHE 189 HB3 0.24 0.01 0.10 -0.04 3.06 3.37 1a6cA1 PHE 189 HD2 0.29 -0.04 -0.08 -0.04 7.28 7.41 1a6cA1 PHE 189 HE2 0.07 0.00 -0.08 -0.04 7.38 7.33 1a6cA1 PHE 189 HZ -0.03 0.01 -0.06 -0.04 7.32 7.19 1a6cA1 ALA 190 H -0.71 0.20 0.13 -0.55 8.40 7.48 1a6cA1 ALA 190 HA -0.17 0.18 0.90 -0.75 4.34 4.50 1a6cA1 ALA 190 HB3 -0.16 0.01 0.13 -0.04 1.41 1.35 1a6cA1 ILE 191 H -0.02 0.26 0.13 -0.55 8.25 8.07 1a6cA1 ILE 191 HA -0.05 0.06 0.57 -0.75 4.18 4.01 1a6cA1 ILE 191 HB -0.15 -0.01 0.04 -0.04 1.89 1.73 1a6cA1 ILE 191 HG12 0.23 0.03 0.00 -0.04 1.49 1.71 1a6cA1 ILE 191 HG13 0.05 0.00 -0.16 -0.04 1.21 1.06 1a6cA1 ILE 191 HG23 0.26 -0.01 -0.12 -0.04 0.93 1.02 1a6cA1 ILE 191 HD13 0.27 -0.02 -0.12 -0.04 0.88 0.96 1a6cA1 ASP 192 H -0.10 0.40 -0.37 -0.55 8.40 7.78 1a6cA1 ASP 192 HA -0.12 0.16 0.55 -0.75 4.63 4.47 1a6cA1 ASP 192 HB2 -0.02 -0.05 0.07 -0.04 2.71 2.67 1a6cA1 ASP 192 HB3 0.01 0.01 0.21 -0.04 2.70 2.89 1a6cA1 ARG 193 H -0.20 0.61 0.32 -0.55 8.46 8.64 1a6cA1 ARG 193 HA -0.06 0.16 0.83 -0.75 4.34 4.52 1a6cA1 ARG 193 HB2 -0.18 -0.04 -0.43 -0.04 1.90 1.21 1a6cA1 ARG 193 HB3 -0.16 -0.09 -0.05 -0.04 1.80 1.45 1a6cA1 ARG 193 HG2 -0.26 0.11 -0.03 -0.04 1.67 1.45 1a6cA1 ARG 193 HG3 -0.20 0.02 -0.09 -0.04 1.67 1.35 1a6cA1 ARG 193 HD2 -0.99 -0.01 -0.19 -0.04 3.22 1.99 1a6cA1 ARG 193 HD3 -0.41 -0.02 -0.12 -0.04 3.22 2.63 1a6cA1 TYR 194 H 0.08 0.20 0.14 -0.55 8.29 8.16 1a6cA1 TYR 194 HA 0.26 0.12 0.87 -0.75 4.56 5.05 1a6cA1 TYR 194 HB2 0.00 -0.00 0.04 -0.04 3.06 3.06 1a6cA1 TYR 194 HB3 0.03 -0.02 -0.17 -0.04 2.98 2.78 1a6cA1 TYR 194 HD2 0.04 0.09 -0.12 -0.04 7.15 7.11 1a6cA1 TYR 194 HE2 -0.20 0.16 -0.04 -0.04 6.85 6.74 1a6cA1 TYR 195 H 0.43 0.73 0.30 -0.55 8.29 9.20 1a6cA1 TYR 195 HA 0.02 0.13 1.00 -0.75 4.56 4.95 1a6cA1 TYR 195 HB2 0.09 0.01 0.09 -0.04 3.06 3.21 1a6cA1 TYR 195 HB3 0.02 0.04 -0.04 -0.04 2.98 2.96 1a6cA1 TYR 195 HD2 0.01 -0.01 -0.20 -0.04 7.15 6.91 1a6cA1 TYR 195 HE2 -0.08 0.04 -0.14 -0.04 6.85 6.62 1a6cA1 GLU 196 H -0.03 0.12 0.08 -0.55 8.60 8.23 1a6cA1 GLU 196 HA -0.02 -0.01 0.28 -0.75 4.29 3.78 1a6cA1 GLU 196 HB2 -0.07 -0.02 0.12 -0.04 2.09 2.08 1a6cA1 GLU 196 HB3 -0.02 0.02 -0.00 -0.04 1.99 1.95 1a6cA1 GLU 196 HG2 -0.05 0.13 -0.12 -0.04 2.34 2.26 1a6cA1 GLU 196 HG3 -0.04 -0.04 0.06 -0.04 2.34 2.28 1a6cA1 ALA 197 H -0.06 0.10 0.13 -0.55 8.40 8.03 1a6cA1 ALA 197 HA -0.13 0.11 0.44 -0.75 4.34 4.01 1a6cA1 ALA 197 HB3 -0.10 0.00 0.09 -0.04 1.41 1.36 1a6cA1 LYS 198 H -0.42 0.51 0.45 -0.55 8.42 8.41 1a6cA1 LYS 198 HA -0.26 0.09 0.67 -0.75 4.32 4.07 1a6cA1 LYS 198 HB2 -1.45 0.00 0.10 -0.04 1.87 0.47 1a6cA1 LYS 198 HB3 -0.65 -0.03 -0.02 -0.04 1.79 1.06 1a6cA1 LYS 198 HG2 -0.17 0.20 0.02 -0.04 1.46 1.47 1a6cA1 LYS 198 HG3 -0.14 -0.08 -0.07 -0.04 1.46 1.13 1a6cA1 LYS 198 HD2 -0.08 -0.11 -0.03 -0.04 1.69 1.42 1a6cA1 LYS 198 HD3 -0.13 0.03 0.04 -0.04 1.68 1.59 1a6cA1 LYS 198 HE2 -0.01 0.05 -0.04 -0.04 2.99 2.95 1a6cA1 LYS 198 HE3 -0.00 0.07 -0.08 -0.04 2.99 2.93 1a6cA1 GLU 199 H -0.19 0.22 0.19 -0.55 8.60 8.28 1a6cA1 GLU 199 HA -0.13 0.32 1.07 -0.75 4.29 4.79 1a6cA1 GLU 199 HB2 -0.06 -0.02 -0.00 -0.04 2.09 1.97 1a6cA1 GLU 199 HB3 -0.02 -0.04 -0.07 -0.04 1.99 1.82 1a6cA1 GLU 199 HG2 -0.07 0.02 -0.13 -0.04 2.34 2.12 1a6cA1 GLU 199 HG3 -0.13 0.04 -0.59 -0.04 2.34 1.62 1a6cA1 ILE 200 H 0.14 0.63 0.18 -0.55 8.25 8.65 1a6cA1 ILE 200 HA 0.08 0.17 0.78 -0.75 4.18 4.45 1a6cA1 ILE 200 HB 0.26 -0.06 0.04 -0.04 1.89 2.09 1a6cA1 ILE 200 HG12 0.13 0.11 -0.17 -0.04 1.49 1.52 1a6cA1 ILE 200 HG13 0.34 -0.07 -0.55 -0.04 1.21 0.88 1a6cA1 ILE 200 HG23 0.08 0.01 -0.14 -0.04 0.93 0.83 1a6cA1 ILE 200 HD13 0.06 -0.01 -0.22 -0.04 0.88 0.67 1a6cA1 LYS 201 H 0.05 0.23 0.04 -0.55 8.42 8.20 1a6cA1 LYS 201 HA 0.10 0.22 1.16 -0.75 4.32 5.04 1a6cA1 LYS 201 HB2 0.05 -0.06 -0.09 -0.04 1.87 1.72 1a6cA1 LYS 201 HB3 0.03 0.04 -0.10 -0.04 1.79 1.73 1a6cA1 LYS 201 HG2 0.03 -0.02 -0.12 -0.04 1.46 1.30 1a6cA1 LYS 201 HG3 0.04 0.15 -0.40 -0.04 1.46 1.20 1a6cA1 LYS 201 HD2 0.10 -0.09 0.23 -0.04 1.69 1.88 1a6cA1 LYS 201 HD3 0.07 0.04 -0.18 -0.04 1.68 1.57 1a6cA1 LYS 201 HE2 0.03 0.02 -0.02 -0.04 2.99 2.98 1a6cA1 LYS 201 HE3 0.05 0.22 0.12 -0.04 2.99 3.33 1a6cA1 LEU 202 H 0.07 0.23 0.09 -0.55 8.37 8.22 1a6cA1 LEU 202 HA 0.04 -0.06 0.58 -0.75 4.35 4.15 1a6cA1 LEU 202 HB2 0.06 0.12 0.22 -0.04 1.64 2.00 1a6cA1 LEU 202 HB3 0.04 0.01 0.22 -0.04 1.64 1.87 1a6cA1 LEU 202 HG 0.03 0.12 0.06 -0.04 1.64 1.81 1a6cA1 LEU 202 HD13 0.02 -0.04 -0.08 -0.04 0.93 0.79 1a6cA1 LEU 202 HD23 0.03 -0.01 -0.04 -0.04 0.89 0.83 1a6cA1 ASP 203 H 0.02 -0.21 0.38 -0.55 8.40 8.05 1a6cA1 ASP 203 HA 0.01 0.02 0.34 -0.75 4.63 4.25 1a6cA1 ASP 203 HB2 0.02 0.34 -0.28 -0.04 2.71 2.74 1a6cA1 ASP 203 HB3 0.02 -0.01 -0.29 -0.04 2.70 2.38 1a6cA1 GLY 204 H 0.02 -0.15 0.25 -0.55 8.43 8.00 1a6cA1 GLY 204 HA2 0.01 -0.03 0.43 -0.51 4.01 3.92 1a6cA1 GLY 204 HA3 0.01 0.08 0.38 -0.51 4.01 3.97 1a6cA1 SER 205 H 0.02 0.25 0.16 -0.55 8.46 8.35 1a6cA1 SER 205 HA 0.02 0.16 0.75 -0.75 4.49 4.67 1a6cA1 SER 205 HB2 0.03 -0.03 -0.05 -0.04 3.95 3.86 1a6cA1 SER 205 HB3 0.04 -0.07 0.18 -0.04 3.93 4.04 1a6cA1 THR 206 H 0.02 0.21 0.12 -0.55 8.28 8.08 1a6cA1 THR 206 HA 0.02 0.23 1.21 -0.75 4.39 5.10 1a6cA1 THR 206 HB 0.01 -0.01 -0.00 -0.04 4.32 4.28 1a6cA1 THR 206 HG23 -0.00 -0.01 -0.14 -0.04 1.22 1.03 1a6cA1 SER 207 H 0.03 0.09 0.15 -0.55 8.46 8.19 1a6cA1 SER 207 HA 0.07 -0.00 0.30 -0.75 4.49 4.10 1a6cA1 SER 207 HB2 0.03 -0.08 -0.05 -0.04 3.95 3.81 1a6cA1 SER 207 HB3 0.06 0.08 0.04 -0.04 3.93 4.08 1a6cA1 MET 208 H 0.06 0.68 0.18 -0.55 8.47 8.84 1a6cA1 MET 208 HA 0.02 0.11 0.60 -0.75 4.52 4.50 1a6cA1 MET 208 HB2 0.07 -0.04 0.10 -0.04 2.15 2.24 1a6cA1 MET 208 HB3 0.04 -0.04 -0.04 -0.04 2.03 1.95 1a6cA1 MET 208 HG2 0.09 0.05 -0.02 -0.04 2.63 2.71 1a6cA1 MET 208 HG3 0.16 -0.07 -0.12 -0.04 2.56 2.50 1a6cA1 MET 208 HE3 0.03 -0.02 -0.38 -0.04 2.10 1.69 1a6cA1 LEU 209 H 0.00 0.20 0.08 -0.55 8.37 8.11 1a6cA1 LEU 209 HA -0.02 0.34 0.92 -0.75 4.35 4.84 1a6cA1 LEU 209 HB2 0.04 0.07 -0.35 -0.04 1.64 1.36 1a6cA1 LEU 209 HB3 0.03 -0.05 0.00 -0.04 1.64 1.58 1a6cA1 LEU 209 HG 0.08 -0.00 -0.16 -0.04 1.64 1.52 1a6cA1 LEU 209 HD13 0.02 0.06 -0.32 -0.04 0.93 0.66 1a6cA1 LEU 209 HD23 0.11 0.02 -0.23 -0.04 0.89 0.75 1a6cA1 SER 210 H -0.06 0.45 -0.02 -0.55 8.46 8.28 1a6cA1 SER 210 HA -0.08 0.15 0.61 -0.75 4.49 4.41 1a6cA1 SER 210 HB2 -0.18 0.00 -0.04 -0.04 3.95 3.69 1a6cA1 SER 210 HB3 -0.17 -0.05 0.13 -0.04 3.93 3.80 1a6cA1 ILE 211 H 0.03 0.34 -0.28 -0.55 8.25 7.78 1a6cA1 ILE 211 HA 0.01 -0.05 0.51 -0.75 4.18 3.90 1a6cA1 ILE 211 HB 0.04 -0.02 0.06 -0.04 1.89 1.93 1a6cA1 ILE 211 HG12 0.06 -0.07 -0.00 -0.04 1.49 1.44 1a6cA1 ILE 211 HG13 0.07 0.15 -0.18 -0.04 1.21 1.21 1a6cA1 ILE 211 HG23 0.08 0.01 0.05 -0.04 0.93 1.04 1a6cA1 ILE 211 HD13 0.05 -0.08 0.10 -0.04 0.88 0.91 1a6cA1 SER 212 H -0.24 0.02 0.41 -0.55 8.46 8.10 1a6cA1 SER 212 HA 0.19 0.09 0.44 -0.75 4.49 4.45 1a6cA1 SER 212 HB2 -0.41 0.08 0.05 -0.04 3.95 3.63 1a6cA1 SER 212 HB3 -2.11 -0.06 -0.05 -0.04 3.93 1.67 1a6cA1 TYR 213 H -0.98 0.06 -0.02 -0.55 8.29 6.80 1a6cA1 TYR 213 HA 0.46 -0.02 0.29 -0.75 4.56 4.53 1a6cA1 TYR 213 HB2 -0.09 0.22 -0.10 -0.04 3.06 3.04 1a6cA1 TYR 213 HB3 -0.37 -0.00 0.09 -0.04 2.98 2.65 1a6cA1 TYR 213 HD2 -0.71 0.08 -0.54 -0.04 7.15 5.93 1a6cA1 TYR 213 HE2 -0.18 -0.03 -0.38 -0.04 6.85 6.22 1a6cA1 ASN 214 H 0.05 -0.08 -0.22 -0.55 8.53 7.74 1a6cA1 ASN 214 HA 0.12 0.18 -0.04 -0.75 4.76 4.27 1a6cA1 ASN 214 HB2 0.09 0.03 -0.25 -0.04 2.88 2.72 1a6cA1 ASN 214 HB3 0.15 0.20 -0.21 -0.04 2.79 2.88 1a6cA1 ASN 214 HD21 0.09 -0.03 -0.10 -0.04 7.03 6.95 1a6cA1 ASN 214 HD22 0.07 0.01 -0.09 -0.04 7.74 7.69 1a6cA1 PHE 215 H -0.05 0.08 0.10 -0.55 8.34 7.92 1a6cA1 PHE 215 HA -0.14 0.14 0.51 -0.75 4.62 4.37 1a6cA1 PHE 215 HB2 -0.84 0.02 -0.04 -0.04 3.15 2.25 1a6cA1 PHE 215 HB3 -0.40 0.03 -0.00 -0.04 3.06 2.64 1a6cA1 PHE 215 HD2 -0.42 0.07 -0.23 -0.04 7.28 6.66 1a6cA1 PHE 215 HE2 0.04 0.07 -0.07 -0.04 7.38 7.38 1a6cA1 PHE 215 HZ 0.01 0.01 -0.06 -0.04 7.32 7.24 1a6cA1 GLY 216 H -0.08 0.37 -0.31 -0.55 8.43 7.86 1a6cA1 GLY 216 HA2 -0.20 0.02 -0.07 -0.51 4.01 3.25 1a6cA1 GLY 216 HA3 -0.13 -0.19 -0.28 -0.51 4.01 2.90 1a6cA1 GLY 217 H -0.16 0.05 -0.07 -0.55 8.43 7.70 1a6cA1 GLY 217 HA2 -0.81 0.07 0.46 -0.51 4.01 3.22 1a6cA1 GLY 217 HA3 -0.42 -0.02 0.34 -0.51 4.01 3.39 1a6cA1 PRO 218 HA -0.23 0.23 0.61 -0.51 4.44 4.54 1a6cA1 PRO 218 HB2 -0.00 -0.03 -0.04 -0.04 2.28 2.16 1a6cA1 PRO 218 HB3 0.09 0.01 -0.01 -0.04 2.02 2.07 1a6cA1 PRO 218 HG2 -0.24 -0.00 0.00 -0.04 2.03 1.75 1a6cA1 PRO 218 HG3 -0.88 0.03 0.03 -0.04 2.03 1.16 1a6cA1 PRO 218 HD2 -0.45 0.08 0.16 -0.04 3.68 3.42 1a6cA1 PRO 218 HD3 -1.79 0.10 0.15 -0.04 3.65 2.07 1a6cA1 VAL 219 H -0.20 0.42 0.38 -0.55 8.24 8.28 1a6cA1 VAL 219 HA -0.15 0.23 0.95 -0.75 4.13 4.40 1a6cA1 VAL 219 HB -0.48 -0.07 -0.07 -0.04 2.12 1.46 1a6cA1 VAL 219 HG13 -0.19 0.00 -0.03 -0.04 0.97 0.71 1a6cA1 VAL 219 HG23 -0.12 0.05 -0.19 -0.04 0.95 0.65 1a6cA1 LYS 220 H -0.24 0.22 0.14 -0.55 8.42 7.98 1a6cA1 LYS 220 HA -0.57 0.22 1.15 -0.75 4.32 4.36 1a6cA1 LYS 220 HB2 -0.24 -0.01 0.01 -0.04 1.87 1.60 1a6cA1 LYS 220 HB3 -0.24 -0.04 0.15 -0.04 1.79 1.62 1a6cA1 LYS 220 HG2 -0.68 0.15 -0.15 -0.04 1.46 0.74 1a6cA1 LYS 220 HG3 -1.93 -0.01 -0.12 -0.04 1.46 -0.63 1a6cA1 LYS 220 HD2 -0.25 0.02 -0.09 -0.04 1.69 1.33 1a6cA1 LYS 220 HD3 -0.14 -0.02 -0.04 -0.04 1.68 1.44 1a6cA1 LYS 220 HE2 -0.10 -0.00 -0.03 -0.04 2.99 2.82 1a6cA1 LYS 220 HE3 -0.15 -0.06 -0.04 -0.04 2.99 2.69 1a6cA1 HIS 221 H -0.34 0.63 0.13 -0.55 8.41 8.29 1a6cA1 HIS 221 HA -0.13 0.21 0.88 -0.75 4.63 4.83 1a6cA1 HIS 221 HB2 -0.16 -0.02 0.06 -0.04 3.26 3.09 1a6cA1 HIS 221 HB3 -0.13 -0.07 0.14 -0.04 3.20 3.11 1a6cA1 HIS 221 HD2 -0.18 -0.00 -0.27 -0.04 6.97 6.47 1a6cA1 HIS 221 HE1 -0.16 0.05 -0.15 -0.04 7.75 7.44 1a6cA1 SER 222 H -0.11 0.25 -0.28 -0.55 8.46 7.78 1a6cA1 SER 222 HA -0.07 0.03 0.34 -0.75 4.49 4.03 1a6cA1 SER 222 HB2 -0.04 0.05 0.29 -0.04 3.95 4.21 1a6cA1 SER 222 HB3 -0.04 0.00 0.03 -0.04 3.93 3.88 1a6cA1 LYS 223 H -0.06 0.46 0.35 -0.55 8.42 8.62 1a6cA1 LYS 223 HA -0.05 0.10 0.54 -0.75 4.32 4.15 1a6cA1 LYS 223 HB2 -0.06 -0.04 0.15 -0.04 1.87 1.87 1a6cA1 LYS 223 HB3 -0.06 -0.04 0.02 -0.04 1.79 1.66 1a6cA1 LYS 223 HG2 -0.05 -0.01 0.01 -0.04 1.46 1.36 1a6cA1 LYS 223 HG3 -0.04 0.02 0.11 -0.04 1.46 1.51 1a6cA1 LYS 223 HD2 -0.04 -0.06 0.01 -0.04 1.69 1.57 1a6cA1 LYS 223 HD3 -0.05 -0.07 0.01 -0.04 1.68 1.53 1a6cA1 LYS 223 HE2 -0.05 -0.07 0.05 -0.04 2.99 2.88 1a6cA1 LYS 223 HE3 -0.03 0.04 -0.02 -0.04 2.99 2.94 1a6cA1 LYS 224 H -0.11 0.10 -0.28 -0.55 8.42 7.58 1a6cA1 LYS 224 HA -0.10 0.20 0.54 -0.75 4.32 4.20 1a6cA1 LYS 224 HB2 -0.09 -0.06 -0.06 -0.04 1.87 1.62 1a6cA1 LYS 224 HB3 -0.11 -0.04 0.20 -0.04 1.79 1.80 1a6cA1 LYS 224 HG2 -0.05 -0.03 -0.67 -0.04 1.46 0.67 1a6cA1 LYS 224 HG3 -0.03 -0.03 -0.16 -0.04 1.46 1.19 1a6cA1 LYS 224 HD2 0.02 -0.15 -0.10 -0.04 1.69 1.42 1a6cA1 LYS 224 HD3 -0.00 0.14 0.15 -0.04 1.68 1.92 1a6cA1 LYS 224 HE2 -0.01 0.14 -0.12 -0.04 2.99 2.96 1a6cA1 LYS 224 HE3 0.00 -0.07 -0.14 -0.04 2.99 2.74 1a6cA1 HIS 225 H -0.29 0.51 0.25 -0.55 8.41 8.33 1a6cA1 HIS 225 HA -0.44 0.18 1.09 -0.75 4.63 4.70 1a6cA1 HIS 225 HB2 -2.26 -0.01 0.03 -0.04 3.26 0.98 1a6cA1 HIS 225 HB3 -0.98 -0.02 0.06 -0.04 3.20 2.21 1a6cA1 HIS 225 HD2 -0.13 0.01 -0.19 -0.04 6.97 6.62 1a6cA1 HIS 225 HE1 -0.03 -0.02 -0.10 -0.04 7.75 7.56 1a6cA1 ALA 226 H -0.28 0.42 0.35 -0.55 8.40 8.34 1a6cA1 ALA 226 HA -0.04 0.24 0.90 -0.75 4.34 4.68 1a6cA1 ALA 226 HB3 -0.09 0.01 -0.16 -0.04 1.41 1.13 1a6cA1 ILE 227 H 0.12 0.49 0.25 -0.55 8.25 8.56 1a6cA1 ILE 227 HA -0.08 0.14 0.82 -0.75 4.18 4.30 1a6cA1 ILE 227 HB 0.15 0.06 0.06 -0.04 1.89 2.12 1a6cA1 ILE 227 HG12 0.12 -0.00 -0.12 -0.04 1.49 1.44 1a6cA1 ILE 227 HG13 0.49 -0.05 -0.15 -0.04 1.21 1.47 1a6cA1 ILE 227 HG23 -0.09 0.01 -0.05 -0.04 0.93 0.76 1a6cA1 ILE 227 HD13 0.18 0.00 -0.07 -0.04 0.88 0.95 1a6cA1 SER 228 H -0.04 0.15 0.12 -0.55 8.46 8.14 1a6cA1 SER 228 HA 0.09 0.34 1.09 -0.75 4.49 5.26 1a6cA1 SER 228 HB2 0.04 -0.04 0.08 -0.04 3.95 3.99 1a6cA1 SER 228 HB3 -0.03 0.20 0.10 -0.04 3.93 4.16 1a6cA1 TYR 229 H 0.25 0.52 0.31 -0.55 8.29 8.82 1a6cA1 TYR 229 HA 0.08 0.08 0.43 -0.75 4.56 4.40 1a6cA1 TYR 229 HB2 0.12 0.14 0.39 -0.04 3.06 3.68 1a6cA1 TYR 229 HB3 0.11 -0.07 0.22 -0.04 2.98 3.20 1a6cA1 TYR 229 HD2 0.13 0.07 -0.03 -0.04 7.15 7.28 1a6cA1 TYR 229 HE2 0.17 -0.02 -0.05 -0.04 6.85 6.91 1a6cA1 SER 230 H 0.19 0.12 -0.19 -0.55 8.46 8.04 1a6cA1 SER 230 HA 0.32 0.05 0.37 -0.75 4.49 4.47 1a6cA1 SER 230 HB2 0.13 0.06 0.10 -0.04 3.95 4.20 1a6cA1 SER 230 HB3 0.02 -0.03 0.05 -0.04 3.93 3.93 1a6cA1 ARG 231 H -0.06 0.00 -0.13 -0.55 8.46 7.73 1a6cA1 ARG 231 HA -0.16 0.34 0.38 -0.75 4.34 4.15 1a6cA1 ARG 231 HB2 -0.14 -0.23 0.14 -0.04 1.90 1.63 1a6cA1 ARG 231 HB3 -0.22 0.27 -0.10 -0.04 1.80 1.71 1a6cA1 ARG 231 HG2 -0.15 0.13 0.02 -0.04 1.67 1.64 1a6cA1 ARG 231 HG3 -0.11 -0.18 0.04 -0.04 1.67 1.38 1a6cA1 ARG 231 HD2 -0.12 -0.15 -0.07 -0.04 3.22 2.84 1a6cA1 ARG 231 HD3 -0.16 0.34 -0.07 -0.04 3.22 3.28 1a6cA1 ALA 232 H -0.08 0.54 -0.24 -0.55 8.40 8.07 1a6cA1 ALA 232 HA 0.06 -0.05 0.27 -0.75 4.34 3.86 1a6cA1 ALA 232 HB3 0.02 0.01 -0.11 -0.04 1.41 1.29 1a6cA1 VAL 233 H -0.27 0.66 -0.02 -0.55 8.24 8.05 1a6cA1 VAL 233 HA -0.28 -0.05 0.34 -0.75 4.13 3.40 1a6cA1 VAL 233 HB -0.46 0.12 0.17 -0.04 2.12 1.91 1a6cA1 VAL 233 HG13 -0.63 -0.05 -0.06 -0.04 0.97 0.20 1a6cA1 VAL 233 HG23 -0.69 0.02 0.06 -0.04 0.95 0.30 1a6cA1 MET 234 H -0.23 0.59 -0.32 -0.55 8.47 7.96 1a6cA1 MET 234 HA -0.26 0.08 0.79 -0.75 4.52 4.37 1a6cA1 MET 234 HB2 -0.30 0.23 -0.18 -0.04 2.15 1.86 1a6cA1 MET 234 HB3 -0.49 -0.15 -0.04 -0.04 2.03 1.31 1a6cA1 MET 234 HG2 -0.41 -0.05 -0.18 -0.04 2.63 1.95 1a6cA1 MET 234 HG3 -0.26 0.18 -0.16 -0.04 2.56 2.28 1a6cA1 MET 234 HE3 -1.45 -0.02 -0.11 -0.04 2.10 0.48 1a6cA1 SER 235 H -0.09 0.53 -0.15 -0.55 8.46 8.20 1a6cA1 SER 235 HA -0.05 -0.06 0.31 -0.75 4.49 3.94 1a6cA1 SER 235 HB2 0.18 -0.19 -0.08 -0.04 3.95 3.81 1a6cA1 SER 235 HB3 -0.10 0.48 -0.03 -0.04 3.93 4.24 1a6cA1 ARG 236 H -0.04 0.20 -0.52 -0.55 8.46 7.55 1a6cA1 ARG 236 HA 0.09 0.03 0.56 -0.75 4.34 4.27 1a6cA1 ARG 236 HB2 -0.07 0.12 0.09 -0.04 1.90 1.99 1a6cA1 ARG 236 HB3 -0.04 0.04 0.02 -0.04 1.80 1.77 1a6cA1 ARG 236 HG2 0.09 -0.08 0.11 -0.04 1.67 1.75 1a6cA1 ARG 236 HG3 -0.12 0.02 0.08 -0.04 1.67 1.61 1a6cA1 ARG 236 HD2 0.01 0.06 0.07 -0.04 3.22 3.31 1a6cA1 ARG 236 HD3 0.04 0.03 -0.01 -0.04 3.22 3.24 1a6cA1 ASN 237 H -0.02 0.26 -0.15 -0.55 8.53 8.06 1a6cA1 ASN 237 HA 0.01 0.14 1.00 -0.75 4.76 5.16 1a6cA1 ASN 237 HB2 0.03 0.02 -0.04 -0.04 2.88 2.84 1a6cA1 ASN 237 HB3 0.07 0.16 -0.12 -0.04 2.79 2.86 1a6cA1 ASN 237 HD21 0.03 -0.05 -0.10 -0.04 7.03 6.87 1a6cA1 ASN 237 HD22 0.07 0.18 -0.39 -0.04 7.74 7.55 1a6cA1 LEU 238 H 0.00 0.61 0.10 -0.55 8.37 8.53 1a6cA1 LEU 238 HA -0.05 -0.04 0.24 -0.75 4.35 3.74 1a6cA1 LEU 238 HB2 -0.01 0.00 0.08 -0.04 1.64 1.68 1a6cA1 LEU 238 HB3 -0.06 -0.09 0.12 -0.04 1.64 1.56 1a6cA1 LEU 238 HG -0.02 0.30 -0.03 -0.04 1.64 1.85 1a6cA1 LEU 238 HD13 -0.04 -0.02 0.04 -0.04 0.93 0.87 1a6cA1 LEU 238 HD23 -0.09 0.00 0.01 -0.04 0.89 0.77 1a6cA1 GLY 239 H -0.05 0.25 -0.27 -0.55 8.43 7.81 1a6cA1 GLY 239 HA2 -0.01 -0.03 0.64 -0.51 4.01 4.10 1a6cA1 GLY 239 HA3 -0.17 0.03 0.27 -0.51 4.01 3.64 1a6cA1 TRP 240 H -0.08 0.62 0.20 -0.55 7.97 8.17 1a6cA1 TRP 240 HA -0.50 0.21 0.89 -0.75 4.62 4.47 1a6cA1 TRP 240 HB2 -0.54 -0.05 0.02 -0.04 3.23 2.62 1a6cA1 TRP 240 HB3 -0.37 0.10 -0.15 -0.04 3.23 2.77 1a6cA1 TRP 240 HD1 -0.29 -0.01 -0.45 -0.04 7.22 6.44 1a6cA1 TRP 240 HE1 -0.28 0.17 -0.11 -0.04 10.20 9.94 1a6cA1 TRP 240 HE3 -1.49 0.04 -0.23 -0.04 7.59 5.88 1a6cA1 TRP 240 HZ2 -1.22 -0.36 0.07 -0.04 7.44 5.89 1a6cA1 TRP 240 HZ3 -0.28 0.00 -0.21 -0.04 7.13 6.61 1a6cA1 TRP 240 HH2 -0.55 -0.02 -0.09 -0.04 7.19 6.49 1a6cA1 SER 241 H 0.41 0.31 0.18 -0.55 8.46 8.82 1a6cA1 SER 241 HA -0.30 0.11 0.66 -0.75 4.49 4.20 1a6cA1 SER 241 HB2 0.11 0.09 -0.20 -0.04 3.95 3.91 1a6cA1 SER 241 HB3 0.31 -0.04 0.05 -0.04 3.93 4.21 1a6cA1 GLY 242 H -0.07 0.27 0.21 -0.55 8.43 8.29 1a6cA1 GLY 242 HA2 0.18 0.03 0.22 -0.51 4.01 3.93 1a6cA1 GLY 242 HA3 0.45 0.28 0.69 -0.51 4.01 4.93 1a6cA1 THR 243 H 0.32 0.72 0.30 -0.55 8.28 9.07 1a6cA1 THR 243 HA 0.16 0.14 1.11 -0.75 4.39 5.05 1a6cA1 THR 243 HB 0.12 0.07 -0.13 -0.04 4.32 4.35 1a6cA1 THR 243 HG23 0.09 -0.04 -0.18 -0.04 1.22 1.05 1a6cA1 ILE 244 H 0.23 0.51 0.30 -0.55 8.25 8.74 1a6cA1 ILE 244 HA 0.36 0.16 0.82 -0.75 4.18 4.77 1a6cA1 ILE 244 HB 0.29 -0.05 0.06 -0.04 1.89 2.14 1a6cA1 ILE 244 HG12 0.59 0.03 -0.13 -0.04 1.49 1.93 1a6cA1 ILE 244 HG13 0.35 -0.03 -0.09 -0.04 1.21 1.40 1a6cA1 ILE 244 HG23 0.23 0.00 -0.20 -0.04 0.93 0.93 1a6cA1 ILE 244 HD13 0.44 -0.01 -0.10 -0.04 0.88 1.17 1a6cA1 SER 245 H 0.09 0.49 0.38 -0.55 8.46 8.89 1a6cA1 SER 245 HA -0.15 0.23 1.21 -0.75 4.49 5.03 1a6cA1 SER 245 HB2 -0.07 0.02 0.14 -0.04 3.95 4.00 1a6cA1 SER 245 HB3 0.00 0.01 0.08 -0.04 3.93 3.97 1a6cA1 GLY 246 H -0.80 0.76 0.43 -0.55 8.43 8.27 1a6cA1 GLY 246 HA2 -0.27 0.12 0.72 -0.51 4.01 4.06 1a6cA1 GLY 246 HA3 -0.51 0.01 0.50 -0.51 4.01 3.50 1a6cA1 SER 247 H 0.10 0.49 0.39 -0.55 8.46 8.89 1a6cA1 SER 247 HA 0.23 0.08 0.84 -0.75 4.49 4.88 1a6cA1 SER 247 HB2 0.15 0.11 0.15 -0.04 3.95 4.32 1a6cA1 SER 247 HB3 0.08 -0.00 -0.10 -0.04 3.93 3.86 1a6cA1 VAL 248 H 0.28 0.65 0.36 -0.55 8.24 8.97 1a6cA1 VAL 248 HA 0.32 0.21 0.92 -0.75 4.13 4.82 1a6cA1 VAL 248 HB 0.23 0.04 -0.02 -0.04 2.12 2.33 1a6cA1 VAL 248 HG13 0.25 -0.02 -0.18 -0.04 0.97 0.98 1a6cA1 VAL 248 HG23 0.27 -0.02 -0.22 -0.04 0.95 0.94 1a6cA1 LYS 249 H 0.26 0.32 0.11 -0.55 8.42 8.55 1a6cA1 LYS 249 HA 0.14 0.02 0.67 -0.75 4.32 4.40 1a6cA1 LYS 249 HB2 0.14 0.06 0.02 -0.04 1.87 2.06 1a6cA1 LYS 249 HB3 0.09 0.03 -0.06 -0.04 1.79 1.81 1a6cA1 LYS 249 HG2 0.09 -0.03 0.07 -0.04 1.46 1.55 1a6cA1 LYS 249 HG3 0.14 0.18 -0.11 -0.04 1.46 1.63 1a6cA1 LYS 249 HD2 0.07 -0.02 -0.06 -0.04 1.69 1.64 1a6cA1 LYS 249 HD3 0.09 0.00 -0.05 -0.04 1.68 1.68 1a6cA1 LYS 249 HE2 0.20 0.00 -0.26 -0.04 2.99 2.89 1a6cA1 LYS 249 HE3 0.19 0.00 -0.14 -0.04 2.99 3.00 1a6cA1 SER 250 H 0.12 0.10 -0.04 -0.55 8.46 8.10 1a6cA1 SER 250 HA 0.05 0.08 0.68 -0.75 4.49 4.55 1a6cA1 SER 250 HB2 -0.04 0.10 0.01 -0.04 3.95 3.98 1a6cA1 SER 250 HB3 0.19 -0.06 -0.00 -0.04 3.93 4.02 1a6cA1 VAL 251 H -0.10 0.66 0.38 -0.55 8.24 8.63 1a6cA1 VAL 251 HA -0.03 0.08 0.63 -0.75 4.13 4.06 1a6cA1 VAL 251 HB -0.10 -0.03 -0.02 -0.04 2.12 1.93 1a6cA1 VAL 251 HG13 -0.08 -0.03 -0.41 -0.04 0.97 0.42 1a6cA1 VAL 251 HG23 -0.05 -0.01 -0.20 -0.04 0.95 0.65 1a6cA1 SER 252 H -0.18 0.09 0.20 -0.55 8.46 8.03 1a6cA1 SER 252 HA -0.04 -0.02 0.41 -0.75 4.49 4.09 1a6cA1 SER 252 HB2 -0.24 0.01 0.11 -0.04 3.95 3.79 1a6cA1 SER 252 HB3 -0.00 0.15 0.07 -0.04 3.93 4.10 1a6cA1 SER 253 H 0.00 0.07 0.14 -0.55 8.46 8.13 1a6cA1 SER 253 HA -0.14 0.21 0.36 -0.75 4.49 4.17 1a6cA1 SER 253 HB2 -0.01 -0.03 -0.24 -0.04 3.95 3.63 1a6cA1 SER 253 HB3 0.06 0.02 0.11 -0.04 3.93 4.08 1a6cA1 LEU 254 H -0.42 0.47 0.29 -0.55 8.37 8.15 1a6cA1 LEU 254 HA -0.12 0.15 0.25 -0.75 4.35 3.88 1a6cA1 LEU 254 HB2 -0.69 -0.05 0.06 -0.04 1.64 0.92 1a6cA1 LEU 254 HB3 -0.22 -0.01 0.09 -0.04 1.64 1.47 1a6cA1 LEU 254 HG -0.43 0.04 0.14 -0.04 1.64 1.35 1a6cA1 LEU 254 HD13 -0.21 -0.02 0.04 -0.04 0.93 0.70 1a6cA1 LEU 254 HD23 -0.12 0.02 0.02 -0.04 0.89 0.77 1a6cA1 PHE 255 H -0.14 0.01 -0.58 -0.55 8.34 7.08 1a6cA1 PHE 255 HA 0.02 0.07 0.62 -0.75 4.62 4.58 1a6cA1 PHE 255 HB2 -0.17 0.02 0.02 -0.04 3.15 2.98 1a6cA1 PHE 255 HB3 -0.06 -0.01 0.06 -0.04 3.06 3.01 1a6cA1 PHE 255 HD2 0.15 0.06 0.02 -0.04 7.28 7.48 1a6cA1 PHE 255 HE2 0.09 0.00 -0.01 -0.04 7.38 7.42 1a6cA1 PHE 255 HZ -0.17 -0.02 -0.01 -0.04 7.32 7.08 1a6cA1 CYS 256 H -0.08 0.59 -0.09 -0.55 8.50 8.37 1a6cA1 CYS 256 HA 0.03 0.24 0.96 -0.75 4.58 5.06 1a6cA1 CYS 256 HB2 -0.61 -0.03 -0.15 -0.04 2.97 2.13 1a6cA1 CYS 256 HB3 0.04 -0.04 0.02 -0.04 2.97 2.95 1a6cA1 THR 257 H 0.08 0.52 0.22 -0.55 8.28 8.54 1a6cA1 THR 257 HA 0.18 0.16 0.91 -0.75 4.39 4.89 1a6cA1 THR 257 HB 0.02 -0.00 0.05 -0.04 4.32 4.34 1a6cA1 THR 257 HG23 0.06 0.01 -0.12 -0.04 1.22 1.13 1a6cA1 ALA 258 H -0.20 0.34 0.20 -0.55 8.40 8.19 1a6cA1 ALA 258 HA -0.13 0.28 0.46 -0.75 4.34 4.19 1a6cA1 ALA 258 HB3 -0.64 -0.02 -0.14 -0.04 1.41 0.58 1a6cA1 SER 259 H -0.06 0.41 0.19 -0.55 8.46 8.46 1a6cA1 SER 259 HA -0.20 0.14 0.66 -0.75 4.49 4.33 1a6cA1 SER 259 HB2 -0.24 0.13 0.11 -0.04 3.95 3.90 1a6cA1 SER 259 HB3 0.13 0.09 0.05 -0.04 3.93 4.15 1a6cA1 PHE 260 H -0.79 0.63 0.31 -0.55 8.34 7.94 1a6cA1 PHE 260 HA -0.09 -0.10 0.90 -0.75 4.62 4.58 1a6cA1 PHE 260 HB2 -0.08 0.10 -0.21 -0.04 3.15 2.91 1a6cA1 PHE 260 HB3 -0.08 -0.02 -0.21 -0.04 3.06 2.70 1a6cA1 PHE 260 HD2 -0.22 -0.01 -0.42 -0.04 7.28 6.59 1a6cA1 PHE 260 HE2 -0.21 0.02 -0.23 -0.04 7.38 6.92 1a6cA1 PHE 260 HZ -0.32 0.20 -0.13 -0.04 7.32 7.03 1a6cA1 VAL 261 H 0.12 0.70 0.25 -0.55 8.24 8.76 1a6cA1 VAL 261 HA -0.05 0.19 1.00 -0.75 4.13 4.52 1a6cA1 VAL 261 HB 0.05 -0.03 -0.02 -0.04 2.12 2.08 1a6cA1 VAL 261 HG13 0.04 0.03 -0.17 -0.04 0.97 0.83 1a6cA1 VAL 261 HG23 -0.08 0.02 -0.12 -0.04 0.95 0.72 1a6cA1 ILE 262 H 0.05 0.40 0.24 -0.55 8.25 8.39 1a6cA1 ILE 262 HA 0.02 0.40 1.02 -0.75 4.18 4.86 1a6cA1 ILE 262 HB -0.06 0.00 0.14 -0.04 1.89 1.93 1a6cA1 ILE 262 HG12 -0.15 0.06 -0.10 -0.04 1.49 1.26 1a6cA1 ILE 262 HG13 -0.04 -0.05 -0.21 -0.04 1.21 0.87 1a6cA1 ILE 262 HG23 -0.19 -0.01 -0.23 -0.04 0.93 0.47 1a6cA1 ILE 262 HD13 -0.62 -0.01 -0.17 -0.04 0.88 0.03 1a6cA1 PHE 263 H -0.29 0.53 0.30 -0.55 8.34 8.33 1a6cA1 PHE 263 HA 0.07 0.15 0.62 -0.75 4.62 4.70 1a6cA1 PHE 263 HB2 0.06 0.22 0.10 -0.04 3.15 3.49 1a6cA1 PHE 263 HB3 0.04 0.03 -0.20 -0.04 3.06 2.89 1a6cA1 PHE 263 HD2 -0.01 0.17 -0.37 -0.04 7.28 7.03 1a6cA1 PHE 263 HE2 -0.60 -0.13 -0.16 -0.04 7.38 6.45 1a6cA1 PHE 263 HZ -0.44 -0.06 -0.11 -0.04 7.32 6.67 1a6cA1 PRO 264 HA 0.08 0.07 0.74 -0.51 4.44 4.82 1a6cA1 PRO 264 HB2 0.09 0.05 0.09 -0.04 2.28 2.47 1a6cA1 PRO 264 HB3 0.07 0.10 0.18 -0.04 2.02 2.32 1a6cA1 PRO 264 HG2 0.24 0.02 0.15 -0.04 2.03 2.40 1a6cA1 PRO 264 HG3 0.13 0.02 0.11 -0.04 2.03 2.25 1a6cA1 PRO 264 HD2 0.27 0.34 0.24 -0.04 3.68 4.49 1a6cA1 PRO 264 HD3 0.15 0.06 0.12 -0.04 3.65 3.93 1a6cA1 TRP 265 H 0.18 0.54 0.41 -0.55 7.97 8.56 1a6cA1 TRP 265 HA 0.10 0.12 0.66 -0.75 4.62 4.75 1a6cA1 TRP 265 HB2 -0.08 0.06 -0.42 -0.04 3.23 2.75 1a6cA1 TRP 265 HB3 -0.05 0.02 -0.23 -0.04 3.23 2.92 1a6cA1 TRP 265 HD1 0.05 0.08 -0.17 -0.04 7.22 7.14 1a6cA1 TRP 265 HE1 0.07 -0.09 -0.58 -0.04 10.20 9.57 1a6cA1 TRP 265 HE3 0.21 0.27 0.11 -0.04 7.59 8.14 1a6cA1 TRP 265 HZ2 0.04 0.31 -0.65 -0.04 7.44 7.09 1a6cA1 TRP 265 HZ3 0.07 0.04 -0.05 -0.04 7.13 7.15 1a6cA1 TRP 265 HH2 0.02 0.01 -0.06 -0.04 7.19 7.12 1a6cA1 GLU 266 H -1.52 -0.03 0.08 -0.55 8.60 6.58 1a6cA1 GLU 266 HA -0.18 0.03 0.43 -0.75 4.29 3.81 1a6cA1 GLU 266 HB2 -0.23 0.18 -0.16 -0.04 2.09 1.84 1a6cA1 GLU 266 HB3 -0.43 -0.03 -0.01 -0.04 1.99 1.47 1a6cA1 GLU 266 HG2 -0.22 0.10 -0.08 -0.04 2.34 2.10 1a6cA1 GLU 266 HG3 -0.14 -0.27 0.13 -0.04 2.34 2.02 1a6cA1 CYS 267 H -1.49 -0.04 0.06 -0.55 8.50 6.48 1a6cA1 CYS 267 HA -0.24 0.26 0.71 -0.75 4.58 4.57 1a6cA1 CYS 267 HB2 -0.41 -0.01 0.03 -0.04 2.97 2.53 1a6cA1 CYS 267 HB3 -0.38 0.06 0.02 -0.04 2.97 2.63 1a6cA1 GLU 268 H 0.06 0.16 0.10 -0.55 8.60 8.36 1a6cA1 GLU 268 HA 0.30 0.15 0.84 -0.75 4.29 4.82 1a6cA1 GLU 268 HB2 0.10 0.00 0.19 -0.04 2.09 2.34 1a6cA1 GLU 268 HB3 0.11 0.03 0.01 -0.04 1.99 2.09 1a6cA1 GLU 268 HG2 0.02 -0.03 0.05 -0.04 2.34 2.34 1a6cA1 GLU 268 HG3 0.04 0.02 0.00 -0.04 2.34 2.36 1a6cA1 ALA 269 H 0.45 0.17 0.02 -0.55 8.40 8.50 1a6cA1 ALA 269 HA 0.00 0.05 0.31 -0.75 4.34 3.94 1a6cA1 ALA 269 HB3 0.06 0.04 -0.00 -0.04 1.41 1.46 1a6cA1 PRO 270 HA -0.27 0.12 0.52 -0.51 4.44 4.29 1a6cA1 PRO 270 HB2 -0.86 0.03 0.09 -0.04 2.28 1.49 1a6cA1 PRO 270 HB3 -2.62 0.05 -0.02 -0.04 2.02 -0.61 1a6cA1 PRO 270 HG2 -0.70 0.02 -0.04 -0.04 2.03 1.26 1a6cA1 PRO 270 HG3 -1.11 0.07 -0.05 -0.04 2.03 0.90 1a6cA1 PRO 270 HD2 -0.29 0.07 0.01 -0.04 3.68 3.42 1a6cA1 PRO 270 HD3 -0.87 0.10 -0.03 -0.04 3.65 2.80 1a6cA1 PRO 271 HA -0.09 0.02 0.19 -0.51 4.44 4.05 1a6cA1 PRO 271 HB2 -0.05 -0.00 -0.03 -0.04 2.28 2.15 1a6cA1 PRO 271 HB3 -0.02 0.06 0.05 -0.04 2.02 2.07 1a6cA1 PRO 271 HG2 -0.05 -0.10 -0.05 -0.04 2.03 1.78 1a6cA1 PRO 271 HG3 0.01 0.08 0.01 -0.04 2.03 2.08 1a6cA1 PRO 271 HD2 0.02 0.07 0.07 -0.04 3.68 3.81 1a6cA1 PRO 271 HD3 0.06 0.48 -0.14 -0.04 3.65 4.00 1a6cA1 THR 272 H -0.15 0.07 -0.58 -0.55 8.28 7.08 1a6cA1 THR 272 HA -0.13 0.17 0.94 -0.75 4.39 4.62 1a6cA1 THR 272 HB -0.18 -0.17 0.07 -0.04 4.32 4.01 1a6cA1 THR 272 HG23 -0.13 -0.01 0.04 -0.04 1.22 1.09 1a6cA1 LEU 273 H -0.14 0.29 0.29 -0.55 8.37 8.27 1a6cA1 LEU 273 HA -0.24 0.15 0.52 -0.75 4.35 4.03 1a6cA1 LEU 273 HB2 -0.12 0.10 0.16 -0.04 1.64 1.74 1a6cA1 LEU 273 HB3 -0.11 -0.03 0.10 -0.04 1.64 1.56 1a6cA1 LEU 273 HG -0.10 0.07 0.02 -0.04 1.64 1.59 1a6cA1 LEU 273 HD13 -0.08 -0.00 -0.09 -0.04 0.93 0.72 1a6cA1 LEU 273 HD23 -0.18 -0.01 0.01 -0.04 0.89 0.68 1a6cA1 ARG 274 H -0.14 0.02 -0.18 -0.55 8.46 7.60 1a6cA1 ARG 274 HA -0.04 0.15 0.41 -0.75 4.34 4.11 1a6cA1 ARG 274 HB2 -0.10 0.03 0.05 -0.04 1.90 1.84 1a6cA1 ARG 274 HB3 -0.18 -0.05 0.02 -0.04 1.80 1.55 1a6cA1 ARG 274 HG2 -0.52 0.04 -0.12 -0.04 1.67 1.03 1a6cA1 ARG 274 HG3 -0.11 0.04 0.03 -0.04 1.67 1.59 1a6cA1 ARG 274 HD2 -0.16 0.02 -0.02 -0.04 3.22 3.02 1a6cA1 ARG 274 HD3 -0.21 -0.04 -0.04 -0.04 3.22 2.89 1a6cA1 GLN 275 H -0.19 0.21 -0.48 -0.55 8.47 7.45 1a6cA1 GLN 275 HA -0.13 0.11 0.62 -0.75 4.36 4.21 1a6cA1 GLN 275 HB2 -0.22 0.32 0.17 -0.04 2.15 2.37 1a6cA1 GLN 275 HB3 -0.07 0.03 -0.01 -0.04 2.02 1.93 1a6cA1 GLN 275 HG2 -0.12 0.04 -0.00 -0.04 2.40 2.28 1a6cA1 GLN 275 HG3 -0.19 -0.13 -0.03 -0.04 2.39 2.00 1a6cA1 GLN 275 HE21 0.06 0.05 -0.01 -0.04 6.97 7.03 1a6cA1 GLN 275 HE22 -0.00 0.02 -0.02 -0.04 7.69 7.65 1a6cA1 VAL 276 H -0.28 0.40 -0.03 -0.55 8.24 7.79 1a6cA1 VAL 276 HA -0.34 0.09 0.33 -0.75 4.13 3.45 1a6cA1 VAL 276 HB -0.35 -0.01 0.14 -0.04 2.12 1.86 1a6cA1 VAL 276 HG13 -0.50 -0.01 -0.12 -0.04 0.97 0.30 1a6cA1 VAL 276 HG23 -0.86 0.07 0.04 -0.04 0.95 0.17 1a6cA1 LEU 277 H -0.11 0.29 -0.36 -0.55 8.37 7.64 1a6cA1 LEU 277 HA -0.51 0.12 0.50 -0.75 4.35 3.71 1a6cA1 LEU 277 HB2 -0.00 -0.07 0.08 -0.04 1.64 1.61 1a6cA1 LEU 277 HB3 -0.05 -0.04 -0.02 -0.04 1.64 1.49 1a6cA1 LEU 277 HG -0.21 0.12 0.00 -0.04 1.64 1.51 1a6cA1 LEU 277 HD13 -0.08 -0.05 -0.09 -0.04 0.93 0.68 1a6cA1 LEU 277 HD23 -0.48 -0.00 -0.08 -0.04 0.89 0.29 1a6cA1 TRP 278 H 0.29 0.11 -0.45 -0.55 7.97 7.36 1a6cA1 TRP 278 HA 0.02 -0.04 0.39 -0.75 4.62 4.23 1a6cA1 TRP 278 HB2 -0.01 0.10 0.25 -0.04 3.23 3.52 1a6cA1 TRP 278 HB3 0.02 -0.05 -0.02 -0.04 3.23 3.14 1a6cA1 TRP 278 HD1 -0.02 -0.05 0.02 -0.04 7.22 7.13 1a6cA1 TRP 278 HE1 -0.01 -0.07 0.01 -0.04 10.20 10.09 1a6cA1 TRP 278 HE3 0.02 0.03 -0.02 -0.04 7.59 7.58 1a6cA1 TRP 278 HZ2 -0.00 -0.04 -0.00 -0.04 7.44 7.36 1a6cA1 TRP 278 HZ3 0.01 -0.02 -0.01 -0.04 7.13 7.07 1a6cA1 TRP 278 HH2 0.01 -0.03 -0.00 -0.04 7.19 7.12 1a6cA1 GLY 279 H 0.25 0.28 -0.18 -0.55 8.43 8.24 1a6cA1 GLY 279 HA2 0.13 0.03 0.57 -0.51 4.01 4.24 1a6cA1 GLY 279 HA3 0.19 -0.01 0.31 -0.51 4.01 3.99 1a6cA1 PRO 280 HA -0.01 0.02 0.49 -0.51 4.44 4.43 1a6cA1 PRO 280 HB2 0.11 -0.00 0.11 -0.04 2.28 2.46 1a6cA1 PRO 280 HB3 0.05 -0.01 0.15 -0.04 2.02 2.17 1a6cA1 PRO 280 HG2 0.08 0.01 0.12 -0.04 2.03 2.19 1a6cA1 PRO 280 HG3 0.05 0.03 0.12 -0.04 2.03 2.19 1a6cA1 PRO 280 HD2 0.15 0.10 0.22 -0.04 3.68 4.10 1a6cA1 PRO 280 HD3 0.11 0.07 0.24 -0.04 3.65 4.02 1a6cA1 HIS 281 H -0.19 0.21 0.32 -0.55 8.41 8.21 1a6cA1 HIS 281 HA 0.11 0.29 0.67 -0.75 4.63 4.94 1a6cA1 HIS 281 HB2 0.03 -0.22 0.03 -0.04 3.26 3.06 1a6cA1 HIS 281 HB3 0.04 0.44 -0.10 -0.04 3.20 3.54 1a6cA1 HIS 281 HD2 -0.01 -0.21 -0.25 -0.04 6.97 6.45 1a6cA1 HIS 281 HE1 0.01 0.10 0.05 -0.04 7.75 7.87 1a6cA1 GLN 282 H 0.15 0.28 0.18 -0.55 8.47 8.53 1a6cA1 GLN 282 HA 0.02 0.13 0.80 -0.75 4.36 4.56 1a6cA1 GLN 282 HB2 0.03 0.07 -0.16 -0.04 2.15 2.04 1a6cA1 GLN 282 HB3 0.01 -0.08 0.13 -0.04 2.02 2.04 1a6cA1 GLN 282 HG2 -0.03 -0.01 -0.26 -0.04 2.40 2.07 1a6cA1 GLN 282 HG3 0.01 0.04 0.03 -0.04 2.39 2.43 1a6cA1 GLN 282 HE21 0.15 0.32 0.11 -0.04 6.97 7.50 1a6cA1 GLN 282 HE22 0.05 -0.03 -0.04 -0.04 7.69 7.62 1a6cA1 ILE 283 H 0.05 0.19 0.10 -0.55 8.25 8.04 1a6cA1 ILE 283 HA -0.17 0.11 0.72 -0.75 4.18 4.09 1a6cA1 ILE 283 HB -0.06 -0.01 0.18 -0.04 1.89 1.95 1a6cA1 ILE 283 HG12 -0.09 -0.00 -0.05 -0.04 1.49 1.30 1a6cA1 ILE 283 HG13 0.05 -0.01 -0.01 -0.04 1.21 1.20 1a6cA1 ILE 283 HG23 -0.37 -0.01 -0.18 -0.04 0.93 0.33 1a6cA1 ILE 283 HD13 -0.04 0.00 -0.03 -0.04 0.88 0.77 1a6cA1 MET 284 H -0.49 0.67 0.49 -0.55 8.47 8.59 1a6cA1 MET 284 HA -0.34 0.17 0.85 -0.75 4.52 4.44 1a6cA1 MET 284 HB2 -1.13 -0.04 0.01 -0.04 2.15 0.94 1a6cA1 MET 284 HB3 -0.43 -0.02 -0.07 -0.04 2.03 1.47 1a6cA1 MET 284 HG2 -0.14 0.03 -0.23 -0.04 2.63 2.25 1a6cA1 MET 284 HG3 -0.22 0.15 -0.10 -0.04 2.56 2.35 1a6cA1 MET 284 HE3 0.08 0.04 -0.30 -0.04 2.10 1.88 1a6cA1 HIS 285 H -0.17 0.23 0.08 -0.55 8.41 8.00 1a6cA1 HIS 285 HA -0.23 0.19 1.04 -0.75 4.63 4.88 1a6cA1 HIS 285 HB2 -0.07 -0.00 0.14 -0.04 3.26 3.28 1a6cA1 HIS 285 HB3 -0.07 0.03 0.24 -0.04 3.20 3.36 1a6cA1 HIS 285 HD2 -0.07 0.01 -0.02 -0.04 6.97 6.85 1a6cA1 HIS 285 HE1 -0.06 -0.03 -0.08 -0.04 7.75 7.53 1a6cA1 GLY 286 H -0.30 0.11 -0.27 -0.55 8.43 7.43 1a6cA1 GLY 286 HA2 0.37 -0.01 0.22 -0.51 4.01 4.08 1a6cA1 GLY 286 HA3 0.16 0.20 0.98 -0.51 4.01 4.84 1a6cA1 ASP 287 H 0.09 0.16 0.07 -0.55 8.40 8.18 1a6cA1 ASP 287 HA 0.14 0.19 0.50 -0.75 4.63 4.71 1a6cA1 ASP 287 HB2 0.07 0.00 0.06 -0.04 2.71 2.80 1a6cA1 ASP 287 HB3 0.09 0.06 0.20 -0.04 2.70 3.01 1a6cA1 GLY 288 H 0.12 0.40 0.28 -0.55 8.43 8.68 1a6cA1 GLY 288 HA2 0.08 -0.00 0.34 -0.51 4.01 3.91 1a6cA1 GLY 288 HA3 0.08 0.18 0.73 -0.51 4.01 4.49 1a6cA1 GLN 289 H 0.09 0.17 0.23 -0.55 8.47 8.41 1a6cA1 GLN 289 HA 0.11 0.22 1.18 -0.75 4.36 5.11 1a6cA1 GLN 289 HB2 0.05 -0.05 0.12 -0.04 2.15 2.23 1a6cA1 GLN 289 HB3 0.00 0.06 0.09 -0.04 2.02 2.14 1a6cA1 GLN 289 HG2 0.03 0.06 0.01 -0.04 2.40 2.47 1a6cA1 GLN 289 HG3 0.07 -0.04 -0.17 -0.04 2.39 2.20 1a6cA1 GLN 289 HE21 0.03 -0.01 -0.01 -0.04 6.97 6.94 1a6cA1 GLN 289 HE22 0.03 0.03 -0.02 -0.04 7.69 7.69 1a6cA1 PHE 290 H -0.24 0.66 0.28 -0.55 8.34 8.49 1a6cA1 PHE 290 HA 0.04 0.13 0.76 -0.75 4.62 4.80 1a6cA1 PHE 290 HB2 0.05 0.04 -0.09 -0.04 3.15 3.10 1a6cA1 PHE 290 HB3 0.05 0.04 -0.34 -0.04 3.06 2.76 1a6cA1 PHE 290 HD2 0.08 0.01 -0.36 -0.04 7.28 6.98 1a6cA1 PHE 290 HE2 0.09 0.01 -0.26 -0.04 7.38 7.18 1a6cA1 PHE 290 HZ 0.04 0.01 -0.18 -0.04 7.32 7.16 1a6cA1 GLU 291 H 0.13 0.26 0.12 -0.55 8.60 8.56 1a6cA1 GLU 291 HA -0.00 0.33 1.13 -0.75 4.29 5.00 1a6cA1 GLU 291 HB2 0.01 -0.05 0.05 -0.04 2.09 2.06 1a6cA1 GLU 291 HB3 0.06 -0.03 0.17 -0.04 1.99 2.15 1a6cA1 GLU 291 HG2 0.08 0.02 -0.23 -0.04 2.34 2.17 1a6cA1 GLU 291 HG3 0.05 0.04 -0.21 -0.04 2.34 2.18 1a6cA1 ILE 292 H 0.22 0.48 0.21 -0.55 8.25 8.61 1a6cA1 ILE 292 HA 0.15 0.18 0.94 -0.75 4.18 4.69 1a6cA1 ILE 292 HB 0.27 -0.02 -0.13 -0.04 1.89 1.97 1a6cA1 ILE 292 HG12 0.12 0.14 -0.26 -0.04 1.49 1.45 1a6cA1 ILE 292 HG13 0.11 -0.04 0.08 -0.04 1.21 1.32 1a6cA1 ILE 292 HG23 0.35 -0.02 -0.09 -0.04 0.93 1.13 1a6cA1 ILE 292 HD13 0.09 -0.02 -0.17 -0.04 0.88 0.74 1a6cA1 ALA 293 H 0.09 0.15 0.17 -0.55 8.40 8.26 1a6cA1 ALA 293 HA 0.07 0.16 0.96 -0.75 4.34 4.78 1a6cA1 ALA 293 HB3 0.05 0.02 0.11 -0.04 1.41 1.55 1a6cA1 ILE 294 H -0.10 0.53 0.35 -0.55 8.25 8.48 1a6cA1 ILE 294 HA -0.46 0.00 0.44 -0.75 4.18 3.40 1a6cA1 ILE 294 HB -0.54 0.01 0.10 -0.04 1.89 1.42 1a6cA1 ILE 294 HG12 -0.18 0.39 0.04 -0.04 1.49 1.69 1a6cA1 ILE 294 HG13 -0.65 -0.09 -0.11 -0.04 1.21 0.31 1a6cA1 ILE 294 HG23 -1.41 0.00 -0.05 -0.04 0.93 -0.57 1a6cA1 ILE 294 HD13 -0.30 -0.01 -0.17 -0.04 0.88 0.36 1a6cA1 LYS 295 H -0.40 0.15 0.20 -0.55 8.42 7.82 1a6cA1 LYS 295 HA -0.12 0.17 0.88 -0.75 4.32 4.50 1a6cA1 LYS 295 HB2 -0.01 0.08 -0.17 -0.04 1.87 1.73 1a6cA1 LYS 295 HB3 -0.01 -0.05 0.07 -0.04 1.79 1.76 1a6cA1 LYS 295 HG2 0.01 -0.03 -0.34 -0.04 1.46 1.05 1a6cA1 LYS 295 HG3 0.04 -0.00 0.04 -0.04 1.46 1.49 1a6cA1 LYS 295 HD2 0.07 0.00 -0.01 -0.04 1.69 1.72 1a6cA1 LYS 295 HD3 0.11 0.02 -0.06 -0.04 1.68 1.71 1a6cA1 LYS 295 HE2 0.08 -0.04 -0.10 -0.04 2.99 2.88 1a6cA1 LYS 295 HE3 0.06 -0.01 -0.03 -0.04 2.99 2.97 1a6cA1 THR 296 H -0.08 0.20 0.18 -0.55 8.28 8.03 1a6cA1 THR 296 HA -0.11 0.19 0.72 -0.75 4.39 4.43 1a6cA1 THR 296 HB -0.07 -0.12 0.00 -0.04 4.32 4.08 1a6cA1 THR 296 HG23 -0.25 0.04 -0.45 -0.04 1.22 0.53 1a6cA1 ARG 297 H -0.06 0.21 0.07 -0.55 8.46 8.13 1a6cA1 ARG 297 HA -0.03 0.10 0.33 -0.75 4.34 3.99 1a6cA1 ARG 297 HB2 -0.02 0.03 0.04 -0.04 1.90 1.90 1a6cA1 ARG 297 HB3 -0.02 0.03 0.09 -0.04 1.80 1.86 1a6cA1 ARG 297 HG2 -0.06 0.02 0.03 -0.04 1.67 1.61 1a6cA1 ARG 297 HG3 -0.10 -0.05 0.02 -0.04 1.67 1.50 1a6cA1 ARG 297 HD2 -0.09 -0.01 -0.00 -0.04 3.22 3.08 1a6cA1 ARG 297 HD3 -0.08 0.03 0.01 -0.04 3.22 3.13 1a6cA1 LEU 298 H -0.01 0.05 -0.67 -0.55 8.37 7.19 1a6cA1 LEU 298 HA 0.02 0.14 0.51 -0.75 4.35 4.28 1a6cA1 LEU 298 HB2 0.01 0.02 -0.03 -0.04 1.64 1.60 1a6cA1 LEU 298 HB3 0.02 0.00 0.18 -0.04 1.64 1.80 1a6cA1 LEU 298 HG 0.01 0.11 -0.48 -0.04 1.64 1.24 1a6cA1 LEU 298 HD13 0.02 -0.01 -0.06 -0.04 0.93 0.84 1a6cA1 LEU 298 HD23 0.01 -0.00 0.07 -0.04 0.89 0.92 1a6cA1 HIS 299 H 0.05 0.42 -0.13 -0.55 8.41 8.20 1a6cA1 HIS 299 HA -0.07 -0.03 0.46 -0.75 4.63 4.24 1a6cA1 HIS 299 HB2 -0.03 -0.03 -0.16 -0.04 3.26 3.01 1a6cA1 HIS 299 HB3 -0.02 0.15 0.11 -0.04 3.20 3.39 1a6cA1 HIS 299 HD2 0.00 0.00 -0.03 -0.04 6.97 6.89 1a6cA1 HIS 299 HE1 -0.01 0.03 0.04 -0.04 7.75 7.76 1a6cA1 SER 300 H -0.00 0.51 0.15 -0.55 8.46 8.57 1a6cA1 SER 300 HA -0.40 0.10 0.68 -0.75 4.49 4.11 1a6cA1 SER 300 HB2 0.04 -0.02 -0.08 -0.04 3.95 3.85 1a6cA1 SER 300 HB3 -0.05 0.20 -0.04 -0.04 3.93 3.99 1a6cA1 ALA 301 H -0.55 0.63 0.36 -0.55 8.40 8.29 1a6cA1 ALA 301 HA -0.19 0.21 0.90 -0.75 4.34 4.51 1a6cA1 ALA 301 HB3 -0.69 -0.00 0.11 -0.04 1.41 0.79 1a6cA1 ALA 302 H 0.03 0.29 0.28 -0.55 8.40 8.46 1a6cA1 ALA 302 HA -0.09 0.16 0.77 -0.75 4.34 4.42 1a6cA1 ALA 302 HB3 -0.23 0.05 0.17 -0.04 1.41 1.37 1a6cA1 THR 303 H -0.01 0.31 0.16 -0.55 8.28 8.20 1a6cA1 THR 303 HA 0.01 0.02 0.71 -0.75 4.39 4.37 1a6cA1 THR 303 HB -0.13 -0.01 -0.12 -0.04 4.32 4.02 1a6cA1 THR 303 HG23 -0.14 -0.02 -0.21 -0.04 1.22 0.80 1a6cA1 THR 304 H -0.03 0.16 0.13 -0.55 8.28 8.00 1a6cA1 THR 304 HA -0.05 -0.15 0.65 -0.75 4.39 4.09 1a6cA1 THR 304 HB 0.01 0.03 0.04 -0.04 4.32 4.37 1a6cA1 THR 304 HG23 0.01 0.02 -0.01 -0.04 1.22 1.20 1a6cA1 GLU 305 H -0.00 -0.01 -0.01 -0.55 8.60 8.03 1a6cA1 GLU 305 HA 0.12 0.13 0.66 -0.75 4.29 4.46 1a6cA1 GLU 305 HB2 -0.13 -0.03 0.05 -0.04 2.09 1.94 1a6cA1 GLU 305 HB3 0.46 0.09 -0.01 -0.04 1.99 2.49 1a6cA1 GLU 305 HG2 -0.03 -0.07 0.05 -0.04 2.34 2.25 1a6cA1 GLU 305 HG3 0.01 0.03 0.01 -0.04 2.34 2.35 1a6cA1 GLU 306 H 0.17 0.10 0.17 -0.55 8.60 8.49 1a6cA1 GLU 306 HA 0.17 0.27 0.65 -0.75 4.29 4.63 1a6cA1 GLU 306 HB2 0.08 0.09 0.01 -0.04 2.09 2.23 1a6cA1 GLU 306 HB3 0.05 -0.05 0.07 -0.04 1.99 2.03 1a6cA1 GLU 306 HG2 0.01 0.00 -0.12 -0.04 2.34 2.18 1a6cA1 GLU 306 HG3 0.06 0.05 0.02 -0.04 2.34 2.43 1a6cA1 GLY 307 H 0.02 0.25 0.16 -0.55 8.43 8.31 1a6cA1 GLY 307 HA2 -0.13 0.06 0.36 -0.51 4.01 3.78 1a6cA1 GLY 307 HA3 -0.30 0.09 0.69 -0.51 4.01 3.98 1a6cA1 PHE 308 H 0.11 0.24 -0.05 -0.55 8.34 8.09 1a6cA1 PHE 308 HA -0.07 0.09 0.81 -0.75 4.62 4.70 1a6cA1 PHE 308 HB2 -0.02 0.09 0.21 -0.04 3.15 3.40 1a6cA1 PHE 308 HB3 -0.06 -0.04 0.19 -0.04 3.06 3.11 1a6cA1 PHE 308 HD2 -0.02 0.05 -0.37 -0.04 7.28 6.90 1a6cA1 PHE 308 HE2 -0.01 -0.06 -0.09 -0.04 7.38 7.19 1a6cA1 PHE 308 HZ -0.01 -0.04 -0.05 -0.04 7.32 7.18 1a6cA1 GLY 309 H -0.06 0.12 -0.07 -0.55 8.43 7.88 1a6cA1 GLY 309 HA2 -0.10 0.16 0.53 -0.51 4.01 4.09 1a6cA1 GLY 309 HA3 -0.15 0.14 0.80 -0.51 4.01 4.29 1a6cA1 ARG 310 H 0.13 0.45 0.28 -0.55 8.46 8.77 1a6cA1 ARG 310 HA 0.23 0.02 0.32 -0.75 4.34 4.16 1a6cA1 ARG 310 HB2 0.08 -0.06 0.00 -0.04 1.90 1.89 1a6cA1 ARG 310 HB3 0.09 0.27 -0.04 -0.04 1.80 2.08 1a6cA1 ARG 310 HG2 0.14 -0.08 -0.70 -0.04 1.67 0.98 1a6cA1 ARG 310 HG3 0.21 0.00 -0.46 -0.04 1.67 1.38 1a6cA1 ARG 310 HD2 -0.03 0.14 -0.36 -0.04 3.22 2.93 1a6cA1 ARG 310 HD3 0.22 0.05 -0.36 -0.04 3.22 3.09 1a6cA1 LEU 311 H -0.00 0.30 0.14 -0.55 8.37 8.26 1a6cA1 LEU 311 HA 0.05 0.15 0.86 -0.75 4.35 4.66 1a6cA1 LEU 311 HB2 0.04 -0.02 0.03 -0.04 1.64 1.65 1a6cA1 LEU 311 HB3 -0.08 0.14 0.21 -0.04 1.64 1.87 1a6cA1 LEU 311 HG -0.11 -0.07 -0.26 -0.04 1.64 1.15 1a6cA1 LEU 311 HD13 -0.13 0.03 -0.12 -0.04 0.93 0.66 1a6cA1 LEU 311 HD23 0.01 -0.00 -0.12 -0.04 0.89 0.73 1a6cA1 GLY 312 H -0.38 0.67 0.29 -0.55 8.43 8.46 1a6cA1 GLY 312 HA2 -0.30 0.21 0.71 -0.51 4.01 4.12 1a6cA1 GLY 312 HA3 -1.33 0.03 0.25 -0.51 4.01 2.45 1a6cA1 ILE 313 H -0.09 0.65 0.14 -0.55 8.25 8.39 1a6cA1 ILE 313 HA 0.06 0.37 0.95 -0.75 4.18 4.80 1a6cA1 ILE 313 HB 0.06 -0.12 0.08 -0.04 1.89 1.87 1a6cA1 ILE 313 HG12 -0.03 0.07 -0.32 -0.04 1.49 1.17 1a6cA1 ILE 313 HG13 -0.06 0.01 -0.57 -0.04 1.21 0.55 1a6cA1 ILE 313 HG23 0.06 -0.01 -0.22 -0.04 0.93 0.73 1a6cA1 ILE 313 HD13 0.12 -0.02 -0.25 -0.04 0.88 0.69 1a6cA1 LEU 314 H 0.40 0.44 0.06 -0.55 8.37 8.72 1a6cA1 LEU 314 HA 0.11 0.01 0.76 -0.75 4.35 4.47 1a6cA1 LEU 314 HB2 0.13 -0.02 0.03 -0.04 1.64 1.75 1a6cA1 LEU 314 HB3 0.06 0.01 0.11 -0.04 1.64 1.77 1a6cA1 LEU 314 HG -0.04 0.21 -0.27 -0.04 1.64 1.50 1a6cA1 LEU 314 HD13 -0.12 -0.03 -0.04 -0.04 0.93 0.70 1a6cA1 LEU 314 HD23 -0.23 -0.01 -0.09 -0.04 0.89 0.52 1a6cA1 PRO 315 HA 0.12 0.01 0.59 -0.51 4.44 4.65 1a6cA1 PRO 315 HB2 0.04 0.01 -0.03 -0.04 2.28 2.25 1a6cA1 PRO 315 HB3 0.07 -0.00 0.04 -0.04 2.02 2.09 1a6cA1 PRO 315 HG2 0.02 -0.01 0.25 -0.04 2.03 2.25 1a6cA1 PRO 315 HG3 0.04 0.32 0.21 -0.04 2.03 2.56 1a6cA1 PRO 315 HD2 0.05 -0.16 0.39 -0.04 3.68 3.92 1a6cA1 PRO 315 HD3 0.07 0.22 0.17 -0.04 3.65 4.07 1a6cA1 LEU 316 H 0.04 0.37 0.39 -0.55 8.37 8.63 1a6cA1 LEU 316 HA -0.03 0.11 0.66 -0.75 4.35 4.33 1a6cA1 LEU 316 HB2 -0.05 -0.03 -0.09 -0.04 1.64 1.43 1a6cA1 LEU 316 HB3 -0.05 -0.07 -0.09 -0.04 1.64 1.39 1a6cA1 LEU 316 HG -0.04 0.01 -0.25 -0.04 1.64 1.32 1a6cA1 LEU 316 HD13 -0.07 -0.00 -0.06 -0.04 0.93 0.76 1a6cA1 LEU 316 HD23 -0.07 -0.00 -0.12 -0.04 0.89 0.65 1a6cA1 SER 317 H -0.02 0.23 0.08 -0.55 8.46 8.20 1a6cA1 SER 317 HA -0.01 0.13 0.91 -0.75 4.49 4.77 1a6cA1 SER 317 HB2 0.00 -0.02 -0.00 -0.04 3.95 3.88 1a6cA1 SER 317 HB3 0.00 -0.03 0.14 -0.04 3.93 4.00 1a6cA1 GLY 318 H -0.00 0.14 0.01 -0.55 8.43 8.04 1a6cA1 GLY 318 HA2 0.01 0.01 0.22 -0.51 4.01 3.74 1a6cA1 GLY 318 HA3 0.01 0.00 0.25 -0.51 4.01 3.77 1a6cA1 PRO 319 HA -0.01 0.37 0.67 -0.51 4.44 4.95 1a6cA1 PRO 319 HB2 0.09 -0.14 0.14 -0.04 2.28 2.33 1a6cA1 PRO 319 HB3 0.13 0.09 -0.01 -0.04 2.02 2.19 1a6cA1 PRO 319 HG2 0.10 0.00 -0.29 -0.04 2.03 1.80 1a6cA1 PRO 319 HG3 0.00 0.05 -0.06 -0.04 2.03 1.98 1a6cA1 PRO 319 HD2 0.04 -0.00 -0.02 -0.04 3.68 3.66 1a6cA1 PRO 319 HD3 0.02 0.09 0.01 -0.04 3.65 3.72 1a6cA1 ILE 320 H 0.02 0.55 0.37 -0.55 8.25 8.64 1a6cA1 ILE 320 HA 0.05 0.09 0.90 -0.75 4.18 4.46 1a6cA1 ILE 320 HB 0.02 -0.01 0.01 -0.04 1.89 1.88 1a6cA1 ILE 320 HG12 0.04 0.02 -0.21 -0.04 1.49 1.30 1a6cA1 ILE 320 HG13 0.03 -0.02 -0.05 -0.04 1.21 1.13 1a6cA1 ILE 320 HG23 0.01 0.02 0.12 -0.04 0.93 1.04 1a6cA1 ILE 320 HD13 0.02 -0.02 -0.03 -0.04 0.88 0.81 1a6cA1 ALA 321 H 0.08 0.28 0.16 -0.55 8.40 8.38 1a6cA1 ALA 321 HA 0.08 0.38 0.82 -0.75 4.34 4.86 1a6cA1 ALA 321 HB3 0.18 -0.05 -0.07 -0.04 1.41 1.43 1a6cA1 PRO 322 HA 0.01 0.02 0.45 -0.51 4.44 4.40 1a6cA1 PRO 322 HB2 -0.15 -0.10 0.03 -0.04 2.28 2.02 1a6cA1 PRO 322 HB3 -0.08 -0.00 0.15 -0.04 2.02 2.05 1a6cA1 PRO 322 HG2 -0.13 0.02 0.12 -0.04 2.03 2.00 1a6cA1 PRO 322 HG3 0.02 0.05 0.13 -0.04 2.03 2.19 1a6cA1 PRO 322 HD2 0.04 0.04 0.22 -0.04 3.68 3.93 1a6cA1 PRO 322 HD3 0.10 0.39 0.35 -0.04 3.65 4.46 1a6cA1 ASP 323 H -0.01 0.08 0.21 -0.55 8.40 8.14 1a6cA1 ASP 323 HA 0.01 0.19 0.40 -0.75 4.63 4.49 1a6cA1 ASP 323 HB2 -0.01 0.04 0.09 -0.04 2.71 2.79 1a6cA1 ASP 323 HB3 -0.00 -0.02 0.17 -0.04 2.70 2.81 1a6cA1 ALA 324 H -0.06 -0.03 -0.25 -0.55 8.40 7.52 1a6cA1 ALA 324 HA -0.04 0.06 0.41 -0.75 4.34 4.01 1a6cA1 ALA 324 HB3 -0.12 -0.02 0.03 -0.04 1.41 1.26 1a6cA1 HIS 325 H 0.03 0.33 -0.50 -0.55 8.41 7.72 1a6cA1 HIS 325 HA -0.00 -0.01 0.59 -0.75 4.63 4.45 1a6cA1 HIS 325 HB2 -0.01 -0.14 -0.01 -0.04 3.26 3.06 1a6cA1 HIS 325 HB3 0.02 0.18 -0.03 -0.04 3.20 3.33 1a6cA1 HIS 325 HD2 0.09 -0.05 -0.27 -0.04 6.97 6.70 1a6cA1 HIS 325 HE1 0.10 -0.09 -0.03 -0.04 7.75 7.69 1a6cA1 VAL 326 H -0.26 0.15 0.25 -0.55 8.24 7.83 1a6cA1 VAL 326 HA -0.20 0.16 0.78 -0.75 4.13 4.11 1a6cA1 VAL 326 HB -0.10 -0.03 0.07 -0.04 2.12 2.02 1a6cA1 VAL 326 HG13 -0.07 -0.02 0.01 -0.04 0.97 0.85 1a6cA1 VAL 326 HG23 -0.06 0.05 -0.07 -0.04 0.95 0.83 1a6cA1 GLY 327 H -0.14 0.06 0.03 -0.55 8.43 7.84 1a6cA1 GLY 327 HA2 -0.05 -0.10 0.38 -0.51 4.01 3.73 1a6cA1 GLY 327 HA3 -0.08 0.27 0.86 -0.51 4.01 4.55 1a6cA1 SER 328 H 0.03 0.03 0.09 -0.55 8.46 8.06 1a6cA1 SER 328 HA 0.12 0.07 0.46 -0.75 4.49 4.38 1a6cA1 SER 328 HB2 0.05 0.14 -0.11 -0.04 3.95 3.98 1a6cA1 SER 328 HB3 0.06 -0.05 -0.15 -0.04 3.93 3.75 1a6cA1 TYR 329 H 0.24 0.68 0.32 -0.55 8.29 8.98 1a6cA1 TYR 329 HA 0.12 0.12 0.60 -0.75 4.56 4.65 1a6cA1 TYR 329 HB2 0.11 0.04 0.05 -0.04 3.06 3.22 1a6cA1 TYR 329 HB3 0.12 -0.09 0.09 -0.04 2.98 3.07 1a6cA1 TYR 329 HD2 0.16 0.02 -0.30 -0.04 7.15 6.99 1a6cA1 TYR 329 HE2 0.09 0.10 -0.14 -0.04 6.85 6.86 1a6cA1 GLU 330 H -0.50 0.18 0.20 -0.55 8.60 7.93 1a6cA1 GLU 330 HA -0.17 0.41 0.97 -0.75 4.29 4.74 1a6cA1 GLU 330 HB2 -0.08 0.05 -0.26 -0.04 2.09 1.75 1a6cA1 GLU 330 HB3 -0.12 -0.12 0.08 -0.04 1.99 1.79 1a6cA1 GLU 330 HG2 -0.13 -0.01 -0.20 -0.04 2.34 1.96 1a6cA1 GLU 330 HG3 -0.15 0.19 -0.06 -0.04 2.34 2.28 1a6cA1 PHE 331 H -0.50 0.71 0.28 -0.55 8.34 8.27 1a6cA1 PHE 331 HA -0.09 0.14 0.86 -0.75 4.62 4.77 1a6cA1 PHE 331 HB2 0.03 0.02 -0.19 -0.04 3.15 2.96 1a6cA1 PHE 331 HB3 -0.08 -0.02 -0.23 -0.04 3.06 2.69 1a6cA1 PHE 331 HD2 -0.05 -0.03 -0.41 -0.04 7.28 6.74 1a6cA1 PHE 331 HE2 -0.19 0.00 -0.28 -0.04 7.38 6.86 1a6cA1 PHE 331 HZ -0.33 0.02 -0.22 -0.04 7.32 6.75 1a6cA1 ILE 332 H 0.15 0.64 0.25 -0.55 8.25 8.74 1a6cA1 ILE 332 HA 0.03 0.21 0.95 -0.75 4.18 4.62 1a6cA1 ILE 332 HB 0.04 -0.01 0.07 -0.04 1.89 1.95 1a6cA1 ILE 332 HG12 -0.05 0.05 -0.10 -0.04 1.49 1.36 1a6cA1 ILE 332 HG13 -0.05 -0.11 -0.24 -0.04 1.21 0.76 1a6cA1 ILE 332 HG23 0.07 0.04 -0.23 -0.04 0.93 0.76 1a6cA1 ILE 332 HD13 -0.14 0.01 -0.19 -0.04 0.88 0.51 1a6cA1 VAL 333 H 0.18 0.32 0.18 -0.55 8.24 8.37 1a6cA1 VAL 333 HA 0.33 0.20 0.84 -0.75 4.13 4.75 1a6cA1 VAL 333 HB 0.15 0.01 0.06 -0.04 2.12 2.30 1a6cA1 VAL 333 HG13 0.21 -0.00 -0.19 -0.04 0.97 0.95 1a6cA1 VAL 333 HG23 0.25 -0.00 -0.13 -0.04 0.95 1.02 1a6cA1 HIS 334 H 0.34 0.55 0.32 -0.55 8.41 9.07 1a6cA1 HIS 334 HA 0.11 0.16 1.11 -0.75 4.63 5.25 1a6cA1 HIS 334 HB2 0.18 -0.02 -0.14 -0.04 3.26 3.23 1a6cA1 HIS 334 HB3 0.07 -0.02 0.14 -0.04 3.20 3.35 1a6cA1 HIS 334 HD2 -1.15 -0.05 -0.31 -0.04 6.97 5.42 1a6cA1 HIS 334 HE1 -0.13 -0.06 -0.09 -0.04 7.75 7.42 1a6cA1 ILE 335 H 0.01 0.55 0.30 -0.55 8.25 8.55 1a6cA1 ILE 335 HA -0.09 -0.03 0.72 -0.75 4.18 4.02 1a6cA1 ILE 335 HB 0.01 0.13 0.19 -0.04 1.89 2.17 1a6cA1 ILE 335 HG12 0.02 -0.05 -0.10 -0.04 1.49 1.32 1a6cA1 ILE 335 HG13 0.08 -0.00 -0.07 -0.04 1.21 1.18 1a6cA1 ILE 335 HG23 0.06 0.01 -0.08 -0.04 0.93 0.88 1a6cA1 ILE 335 HD13 0.15 -0.02 -0.11 -0.04 0.88 0.86 1a6cA1 ASN 336 H -0.15 0.44 0.39 -0.55 8.53 8.66 1a6cA1 ASN 336 HA -0.29 0.18 1.04 -0.75 4.76 4.94 1a6cA1 ASN 336 HB2 -0.22 -0.02 -0.10 -0.04 2.88 2.50 1a6cA1 ASN 336 HB3 -0.11 0.09 0.15 -0.04 2.79 2.88 1a6cA1 ASN 336 HD21 0.03 -0.04 -0.08 -0.04 7.03 6.91 1a6cA1 ASN 336 HD22 -0.02 0.05 -0.01 -0.04 7.74 7.72 1a6cA1 THR 337 H -0.00 0.24 0.31 -0.55 8.28 8.28 1a6cA1 THR 337 HA 0.08 0.20 1.15 -0.75 4.39 5.07 1a6cA1 THR 337 HB 0.02 0.03 -0.14 -0.04 4.32 4.19 1a6cA1 THR 337 HG23 -0.02 -0.01 -0.22 -0.04 1.22 0.94 1a6cA1 TRP 338 H 0.40 0.59 0.33 -0.55 7.97 8.74 1a6cA1 TRP 338 HA 0.15 0.36 1.33 -0.75 4.62 5.70 1a6cA1 TRP 338 HB2 0.37 0.02 -0.14 -0.04 3.23 3.44 1a6cA1 TRP 338 HB3 0.30 -0.07 -0.09 -0.04 3.23 3.33 1a6cA1 TRP 338 HD1 0.32 0.09 0.06 -0.04 7.22 7.65 1a6cA1 TRP 338 HE1 0.17 0.02 -0.08 -0.04 10.20 10.28 1a6cA1 TRP 338 HE3 0.38 0.02 -0.38 -0.04 7.59 7.56 1a6cA1 TRP 338 HZ2 -0.01 0.05 -0.06 -0.04 7.44 7.38 1a6cA1 TRP 338 HZ3 0.28 0.30 -0.11 -0.04 7.13 7.56 1a6cA1 TRP 338 HH2 0.19 0.01 0.02 -0.04 7.19 7.37 1a6cA1 ARG 339 H 0.18 0.57 0.36 -0.55 8.46 9.02 1a6cA1 ARG 339 HA -0.23 0.37 0.94 -0.75 4.34 4.66 1a6cA1 ARG 339 HB2 0.04 -0.13 0.28 -0.04 1.90 2.05 1a6cA1 ARG 339 HB3 -0.04 0.13 0.23 -0.04 1.80 2.07 1a6cA1 ARG 339 HG2 0.00 -0.04 0.06 -0.04 1.67 1.65 1a6cA1 ARG 339 HG3 -0.03 0.03 0.05 -0.04 1.67 1.69 1a6cA1 ARG 339 HD2 0.09 0.03 0.08 -0.04 3.22 3.38 1a6cA1 ARG 339 HD3 0.06 -0.04 0.01 -0.04 3.22 3.21 1a6cA1 PRO 340 HA -0.32 0.07 0.61 -0.51 4.44 4.29 1a6cA1 PRO 340 HB2 -0.21 0.09 -0.01 -0.04 2.28 2.11 1a6cA1 PRO 340 HB3 -0.22 -0.02 0.06 -0.04 2.02 1.80 1a6cA1 PRO 340 HG2 -0.47 0.11 -0.13 -0.04 2.03 1.49 1a6cA1 PRO 340 HG3 -1.69 -0.03 -0.07 -0.04 2.03 0.20 1a6cA1 PRO 340 HD2 -0.35 0.18 0.06 -0.04 3.68 3.53 1a6cA1 PRO 340 HD3 -0.78 0.22 0.05 -0.04 3.65 3.10 1a6cA1 ASP 341 H 0.22 0.33 0.21 -0.55 8.40 8.61 1a6cA1 ASP 341 HA 0.09 0.13 0.64 -0.75 4.63 4.74 1a6cA1 ASP 341 HB2 0.18 -0.06 -0.53 -0.04 2.71 2.25 1a6cA1 ASP 341 HB3 0.20 0.01 0.11 -0.04 2.70 2.98 1a6cA1 SER 342 H 0.12 -0.12 0.18 -0.55 8.46 8.09 1a6cA1 SER 342 HA 0.03 0.13 0.40 -0.75 4.49 4.30 1a6cA1 SER 342 HB2 0.01 -0.01 0.08 -0.04 3.95 3.99 1a6cA1 SER 342 HB3 0.03 0.17 -0.27 -0.04 3.93 3.82 1a6cA1 GLN 343 H 0.08 -0.10 0.16 -0.55 8.47 8.07 1a6cA1 GLN 343 HA -0.03 0.06 0.53 -0.75 4.36 4.16 1a6cA1 GLN 343 HB2 0.06 -0.05 0.12 -0.04 2.15 2.24 1a6cA1 GLN 343 HB3 -0.01 0.02 0.03 -0.04 2.02 2.02 1a6cA1 GLN 343 HG2 -0.10 -0.01 0.10 -0.04 2.40 2.35 1a6cA1 GLN 343 HG3 -0.03 -0.04 0.05 -0.04 2.39 2.33 1a6cA1 GLN 343 HE21 -0.04 -0.02 0.00 -0.04 6.97 6.87 1a6cA1 GLN 343 HE22 -0.12 0.04 0.01 -0.04 7.69 7.59 1a6cA1 VAL 344 H -0.10 0.04 0.17 -0.55 8.24 7.80 1a6cA1 VAL 344 HA -0.08 0.16 0.49 -0.75 4.13 3.95 1a6cA1 VAL 344 HB -0.04 0.04 -0.02 -0.04 2.12 2.06 1a6cA1 VAL 344 HG13 -0.01 0.02 0.02 -0.04 0.97 0.95 1a6cA1 VAL 344 HG23 -0.06 -0.02 0.03 -0.04 0.95 0.86 1a6cA1 HIS 345 H 0.04 0.30 0.17 -0.55 8.41 8.37 1a6cA1 HIS 345 HA 0.02 0.12 0.68 -0.75 4.63 4.70 1a6cA1 HIS 345 HB2 0.06 -0.02 0.05 -0.04 3.26 3.31 1a6cA1 HIS 345 HB3 0.03 -0.07 0.05 -0.04 3.20 3.17 1a6cA1 HIS 345 HD2 -0.00 -0.04 -0.11 -0.04 6.97 6.77 1a6cA1 HIS 345 HE1 0.09 -0.15 -0.22 -0.04 7.75 7.42 1a6cA1 PRO 346 HA 0.03 0.07 0.53 -0.51 4.44 4.56 1a6cA1 PRO 346 HB2 0.01 0.20 0.05 -0.04 2.28 2.50 1a6cA1 PRO 346 HB3 0.02 -0.05 0.10 -0.04 2.02 2.05 1a6cA1 PRO 346 HG2 0.02 -0.02 0.13 -0.04 2.03 2.12 1a6cA1 PRO 346 HG3 0.01 0.03 0.08 -0.04 2.03 2.11 1a6cA1 PRO 346 HD2 0.12 0.08 0.21 -0.04 3.68 4.05 1a6cA1 PRO 346 HD3 0.04 0.12 0.11 -0.04 3.65 3.88 1a6cA1 PRO 347 HA 0.03 0.13 0.49 -0.51 4.44 4.59 1a6cA1 PRO 347 HB2 0.07 0.05 -0.12 -0.04 2.28 2.23 1a6cA1 PRO 347 HB3 0.07 0.04 0.16 -0.04 2.02 2.25 1a6cA1 PRO 347 HG2 0.04 -0.05 -0.10 -0.04 2.03 1.88 1a6cA1 PRO 347 HG3 0.03 0.06 0.06 -0.04 2.03 2.15 1a6cA1 PRO 347 HD2 0.03 0.08 0.01 -0.04 3.68 3.76 1a6cA1 PRO 347 HD3 0.03 0.08 0.21 -0.04 3.65 3.92 1a6cA1 MET 348 H 0.05 0.22 0.31 -0.55 8.47 8.51 1a6cA1 MET 348 HA -0.15 0.08 0.46 -0.75 4.52 4.16 1a6cA1 MET 348 HB2 -0.08 0.20 0.10 -0.04 2.15 2.33 1a6cA1 MET 348 HB3 -0.17 -0.13 0.23 -0.04 2.03 1.91 1a6cA1 MET 348 HG2 -1.71 -0.04 -0.20 -0.04 2.63 0.64 1a6cA1 MET 348 HG3 -0.41 -0.02 0.03 -0.04 2.56 2.12 1a6cA1 MET 348 HE3 0.10 -0.00 -0.03 -0.04 2.10 2.12 1a6cA1 PHE 349 H 0.23 0.06 0.12 -0.55 8.34 8.19 1a6cA1 PHE 349 HA 0.02 0.23 1.01 -0.75 4.62 5.13 1a6cA1 PHE 349 HB2 -0.01 -0.03 0.19 -0.04 3.15 3.26 1a6cA1 PHE 349 HB3 -0.01 -0.01 0.07 -0.04 3.06 3.06 1a6cA1 PHE 349 HD2 0.08 0.01 0.08 -0.04 7.28 7.41 1a6cA1 PHE 349 HE2 0.04 -0.03 0.09 -0.04 7.38 7.44 1a6cA1 PHE 349 HZ -0.07 0.10 0.16 -0.04 7.32 7.47 1a6cA1 SER 350 H 0.20 0.23 0.16 -0.55 8.46 8.50 1a6cA1 SER 350 HA 0.05 0.17 0.55 -0.75 4.49 4.52 1a6cA1 SER 350 HB2 0.02 -0.09 0.18 -0.04 3.95 4.02 1a6cA1 SER 350 HB3 0.05 0.08 -0.14 -0.04 3.93 3.88 1a6cA1 SER 351 H 0.03 0.08 0.15 -0.55 8.46 8.17 1a6cA1 SER 351 HA 0.05 0.18 0.63 -0.75 4.49 4.60 1a6cA1 SER 351 HB2 0.02 0.04 0.05 -0.04 3.95 4.01 1a6cA1 SER 351 HB3 0.02 0.03 0.09 -0.04 3.93 4.03 1a6cA1 SER 352 H 0.00 -0.03 0.05 -0.55 8.46 7.93 1a6cA1 SER 352 HA 0.02 0.05 0.33 -0.75 4.49 4.14 1a6cA1 SER 352 HB2 -0.04 0.09 -0.11 -0.04 3.95 3.85 1a6cA1 SER 352 HB3 -0.01 -0.01 0.06 -0.04 3.93 3.93 1a6cA1 GLU 353 H 0.06 0.12 0.13 -0.55 8.60 8.38 1a6cA1 GLU 353 HA -0.01 0.07 0.52 -0.75 4.29 4.11 1a6cA1 GLU 353 HB2 0.25 0.02 0.20 -0.04 2.09 2.52 1a6cA1 GLU 353 HB3 0.81 -0.01 0.07 -0.04 1.99 2.82 1a6cA1 GLU 353 HG2 0.19 -0.07 0.14 -0.04 2.34 2.56 1a6cA1 GLU 353 HG3 0.41 0.04 0.05 -0.04 2.34 2.80 1a6cA1 LEU 354 H -1.05 0.38 0.13 -0.55 8.37 7.29 1a6cA1 LEU 354 HA -0.25 0.10 0.51 -0.75 4.35 3.95 1a6cA1 LEU 354 HB2 -0.21 -0.04 -0.39 -0.04 1.64 0.95 1a6cA1 LEU 354 HB3 -0.27 -0.03 -0.06 -0.04 1.64 1.24 1a6cA1 LEU 354 HG -0.12 0.07 0.01 -0.04 1.64 1.56 1a6cA1 LEU 354 HD13 -0.10 -0.02 -0.11 -0.04 0.93 0.66 1a6cA1 LEU 354 HD23 -0.13 0.01 -0.22 -0.04 0.89 0.50 1a6cA1 TYR 355 H -0.13 0.65 0.16 -0.55 8.29 8.42 1a6cA1 TYR 355 HA -0.31 0.15 0.92 -0.75 4.56 4.57 1a6cA1 TYR 355 HB2 -0.27 0.01 -0.00 -0.04 3.06 2.76 1a6cA1 TYR 355 HB3 -0.29 -0.01 0.01 -0.04 2.98 2.66 1a6cA1 TYR 355 HD2 -0.25 0.08 -0.03 -0.04 7.15 6.91 1a6cA1 TYR 355 HE2 0.19 0.05 -0.02 -0.04 6.85 7.03 1a6cA1 ASN 356 H -0.19 0.14 0.10 -0.55 8.53 8.03 1a6cA1 ASN 356 HA -0.07 0.07 0.59 -0.75 4.76 4.58 1a6cA1 ASN 356 HB2 -0.13 -0.01 0.09 -0.04 2.88 2.79 1a6cA1 ASN 356 HB3 -0.08 -0.01 0.04 -0.04 2.79 2.70 1a6cA1 ASN 356 HD21 -0.08 0.01 -0.11 -0.04 7.03 6.81 1a6cA1 ASN 356 HD22 -0.06 -0.01 -0.07 -0.04 7.74 7.56 1a6cA1 TRP 357 H 0.07 0.71 0.42 -0.55 7.97 8.62 1a6cA1 TRP 357 HA -0.08 0.12 0.76 -0.75 4.62 4.66 1a6cA1 TRP 357 HB2 -0.12 -0.08 0.04 -0.04 3.23 3.04 1a6cA1 TRP 357 HB3 -0.23 -0.10 0.22 -0.04 3.23 3.08 1a6cA1 TRP 357 HD1 0.03 0.03 -0.04 -0.04 7.22 7.19 1a6cA1 TRP 357 HE1 -0.04 0.32 0.10 -0.04 10.20 10.55 1a6cA1 TRP 357 HE3 -0.06 -0.05 -0.13 -0.04 7.59 7.32 1a6cA1 TRP 357 HZ2 -0.06 0.01 0.10 -0.04 7.44 7.45 1a6cA1 TRP 357 HZ3 0.05 0.01 -0.18 -0.04 7.13 6.97 1a6cA1 TRP 357 HH2 0.12 0.02 -0.16 -0.04 7.19 7.14 1a6cA1 PHE 358 H -0.42 0.16 0.28 -0.55 8.34 7.81 1a6cA1 PHE 358 HA -0.09 0.31 0.88 -0.75 4.62 4.97 1a6cA1 PHE 358 HB2 -0.18 -0.01 -0.07 -0.04 3.15 2.85 1a6cA1 PHE 358 HB3 -0.35 0.05 -0.15 -0.04 3.06 2.56 1a6cA1 PHE 358 HD2 -1.21 -0.00 -0.23 -0.04 7.28 5.80 1a6cA1 PHE 358 HE2 -1.34 0.00 -0.17 -0.04 7.38 5.84 1a6cA1 PHE 358 HZ -1.16 -0.00 -0.18 -0.04 7.32 5.94 1a6cA1 THR 359 H 0.09 0.46 0.18 -0.55 8.28 8.47 1a6cA1 THR 359 HA -0.20 0.10 0.78 -0.75 4.39 4.32 1a6cA1 THR 359 HB -0.10 -0.01 0.09 -0.04 4.32 4.26 1a6cA1 THR 359 HG23 -0.02 -0.02 0.02 -0.04 1.22 1.17 1a6cA1 LEU 360 H -0.10 0.40 0.05 -0.55 8.37 8.17 1a6cA1 LEU 360 HA 0.03 0.33 1.10 -0.75 4.35 5.06 1a6cA1 LEU 360 HB2 -0.00 -0.03 -0.21 -0.04 1.64 1.36 1a6cA1 LEU 360 HB3 0.09 -0.09 -0.18 -0.04 1.64 1.42 1a6cA1 LEU 360 HG -0.47 -0.02 -0.19 -0.04 1.64 0.92 1a6cA1 LEU 360 HD13 -0.44 -0.03 -0.19 -0.04 0.93 0.23 1a6cA1 LEU 360 HD23 -0.34 0.01 -0.09 -0.04 0.89 0.42 1a6cA1 THR 361 H 0.02 0.63 0.30 -0.55 8.28 8.67 1a6cA1 THR 361 HA 0.00 0.17 0.93 -0.75 4.39 4.73 1a6cA1 THR 361 HB 0.02 -0.01 -0.04 -0.04 4.32 4.24 1a6cA1 THR 361 HG23 0.01 -0.00 0.16 -0.04 1.22 1.34 1a6cA1 ASN 362 H 0.03 0.31 0.19 -0.55 8.53 8.52 1a6cA1 ASN 362 HA 0.04 0.10 0.35 -0.75 4.76 4.49 1a6cA1 ASN 362 HB2 0.03 0.06 -0.20 -0.04 2.88 2.73 1a6cA1 ASN 362 HB3 0.04 0.00 0.15 -0.04 2.79 2.94 1a6cA1 ASN 362 HD21 0.02 -0.01 -0.02 -0.04 7.03 6.98 1a6cA1 ASN 362 HD22 0.02 -0.01 -0.03 -0.04 7.74 7.69 1a6cA1 LEU 363 H 0.07 0.11 -0.03 -0.55 8.37 7.97 1a6cA1 LEU 363 HA 0.21 0.22 0.53 -0.75 4.35 4.55 1a6cA1 LEU 363 HB2 0.13 -0.03 -0.02 -0.04 1.64 1.67 1a6cA1 LEU 363 HB3 0.34 0.01 0.02 -0.04 1.64 1.97 1a6cA1 LEU 363 HG 0.07 0.07 0.03 -0.04 1.64 1.77 1a6cA1 LEU 363 HD13 0.23 -0.03 -0.01 -0.04 0.93 1.08 1a6cA1 LEU 363 HD23 0.04 -0.02 -0.30 -0.04 0.89 0.57 1a6cA1 LYS 364 H 0.07 0.65 0.09 -0.55 8.42 8.68 1a6cA1 LYS 364 HA 0.03 0.18 0.82 -0.75 4.32 4.59 1a6cA1 LYS 364 HB2 0.00 -0.09 0.21 -0.04 1.87 1.96 1a6cA1 LYS 364 HB3 0.01 -0.01 0.05 -0.04 1.79 1.79 1a6cA1 LYS 364 HG2 0.04 0.06 -0.26 -0.04 1.46 1.26 1a6cA1 LYS 364 HG3 0.02 -0.03 -0.06 -0.04 1.46 1.35 1a6cA1 LYS 364 HD2 0.02 -0.07 -0.07 -0.04 1.69 1.53 1a6cA1 LYS 364 HD3 0.03 0.18 -0.38 -0.04 1.68 1.48 1a6cA1 LYS 364 HE2 0.04 0.29 -0.15 -0.04 2.99 3.12 1a6cA1 LYS 364 HE3 0.02 -0.07 -0.10 -0.04 2.99 2.81 1a6cA1 PRO 365 HA -0.03 0.04 0.23 -0.51 4.44 4.17 1a6cA1 PRO 365 HB2 0.00 -0.10 -0.46 -0.04 2.28 1.68 1a6cA1 PRO 365 HB3 0.01 0.01 -0.22 -0.04 2.02 1.79 1a6cA1 PRO 365 HG2 0.01 0.08 -0.04 -0.04 2.03 2.04 1a6cA1 PRO 365 HG3 0.02 -0.22 0.05 -0.04 2.03 1.83 1a6cA1 PRO 365 HD2 0.02 0.14 0.16 -0.04 3.68 3.96 1a6cA1 PRO 365 HD3 0.04 0.19 -0.28 -0.04 3.65 3.56 1a6cA1 ASP 366 H -0.03 0.38 0.13 -0.55 8.40 8.34 1a6cA1 ASP 366 HA -0.02 0.10 0.39 -0.75 4.63 4.35 1a6cA1 ASP 366 HB2 -0.02 0.04 0.16 -0.04 2.71 2.86 1a6cA1 ASP 366 HB3 -0.02 0.16 0.23 -0.04 2.70 3.03 1a6cA1 ALA 367 H -0.01 0.12 0.18 -0.55 8.40 8.15 1a6cA1 ALA 367 HA -0.00 0.15 0.32 -0.75 4.34 4.06 1a6cA1 ALA 367 HB3 -0.01 0.00 0.12 -0.04 1.41 1.49 1a6cA1 ASN 368 H -0.01 -0.05 -0.21 -0.55 8.53 7.71 1a6cA1 ASN 368 HA -0.00 0.26 0.73 -0.75 4.76 4.99 1a6cA1 ASN 368 HB2 -0.01 -0.09 0.11 -0.04 2.88 2.84 1a6cA1 ASN 368 HB3 -0.01 0.06 -0.05 -0.04 2.79 2.76 1a6cA1 ASN 368 HD21 -0.01 0.01 -0.03 -0.04 7.03 6.96 1a6cA1 ASN 368 HD22 -0.01 0.03 -0.02 -0.04 7.74 7.70 1a6cA1 THR 369 H -0.01 0.01 0.05 -0.55 8.28 7.79 1a6cA1 THR 369 HA -0.01 0.18 0.61 -0.75 4.39 4.41 1a6cA1 THR 369 HB -0.01 -0.03 -0.02 -0.04 4.32 4.21 1a6cA1 THR 369 HG23 -0.01 0.02 0.04 -0.04 1.22 1.23 1a6cA1 GLY 370 H -0.01 0.19 -0.40 -0.55 8.43 7.67 1a6cA1 GLY 370 HA2 0.00 0.18 0.11 -0.51 4.01 3.79 1a6cA1 GLY 370 HA3 0.00 0.05 0.32 -0.51 4.01 3.87 1a6cA1 VAL 371 H -0.01 -0.08 -0.29 -0.55 8.24 7.32 1a6cA1 VAL 371 HA 0.00 0.48 0.88 -0.75 4.13 4.74 1a6cA1 VAL 371 HB -0.01 -0.16 -0.02 -0.04 2.12 1.89 1a6cA1 VAL 371 HG13 0.01 -0.00 -0.32 -0.04 0.97 0.62 1a6cA1 VAL 371 HG23 -0.00 0.10 -0.15 -0.04 0.95 0.86 1a6cA1 VAL 372 H 0.01 0.37 0.25 -0.55 8.24 8.33 1a6cA1 VAL 372 HA -0.11 0.15 0.95 -0.75 4.13 4.37 1a6cA1 VAL 372 HB 0.06 -0.01 -0.01 -0.04 2.12 2.12 1a6cA1 VAL 372 HG13 -0.50 0.05 -0.06 -0.04 0.97 0.41 1a6cA1 VAL 372 HG23 0.04 -0.00 -0.20 -0.04 0.95 0.75 1a6cA1 ASN 373 H -0.20 0.27 0.09 -0.55 8.53 8.14 1a6cA1 ASN 373 HA 0.12 0.18 0.59 -0.75 4.76 4.89 1a6cA1 ASN 373 HB2 0.06 0.02 0.06 -0.04 2.88 2.97 1a6cA1 ASN 373 HB3 0.16 0.02 -0.08 -0.04 2.79 2.85 1a6cA1 ASN 373 HD21 0.17 0.03 -0.07 -0.04 7.03 7.12 1a6cA1 ASN 373 HD22 0.41 0.03 -0.06 -0.04 7.74 8.07 1a6cA1 PHE 374 H 0.45 0.16 0.14 -0.55 8.34 8.53 1a6cA1 PHE 374 HA 0.14 0.17 0.85 -0.75 4.62 5.02 1a6cA1 PHE 374 HB2 0.32 0.02 -0.01 -0.04 3.15 3.43 1a6cA1 PHE 374 HB3 0.25 0.03 -0.08 -0.04 3.06 3.21 1a6cA1 PHE 374 HD2 0.16 0.03 -0.11 -0.04 7.28 7.32 1a6cA1 PHE 374 HE2 0.04 -0.02 -0.24 -0.04 7.38 7.12 1a6cA1 PHE 374 HZ 0.03 0.09 -0.12 -0.04 7.32 7.28 1a6cA1 ASP 375 H 0.26 0.18 0.04 -0.55 8.40 8.34 1a6cA1 ASP 375 HA 0.05 0.52 0.91 -0.75 4.63 5.36 1a6cA1 ASP 375 HB2 0.04 -0.05 0.06 -0.04 2.71 2.72 1a6cA1 ASP 375 HB3 -0.01 0.04 -0.10 -0.04 2.70 2.60 1a6cA1 ILE 376 H 0.09 0.46 0.10 -0.55 8.25 8.35 1a6cA1 ILE 376 HA 0.19 0.11 0.65 -0.75 4.18 4.38 1a6cA1 ILE 376 HB 0.14 0.01 0.11 -0.04 1.89 2.10 1a6cA1 ILE 376 HG12 -0.29 -0.01 -0.17 -0.04 1.49 0.97 1a6cA1 ILE 376 HG13 0.22 0.01 -0.16 -0.04 1.21 1.24 1a6cA1 ILE 376 HG23 0.13 -0.00 -0.17 -0.04 0.93 0.84 1a6cA1 ILE 376 HD13 0.16 -0.01 -0.12 -0.04 0.88 0.87 1a6cA1 PRO 377 HA -0.04 0.08 0.31 -0.51 4.44 4.27 1a6cA1 PRO 377 HB2 -0.61 -0.02 0.20 -0.04 2.28 1.80 1a6cA1 PRO 377 HB3 -0.67 0.03 0.15 -0.04 2.02 1.48 1a6cA1 PRO 377 HG2 -0.22 0.03 0.09 -0.04 2.03 1.89 1a6cA1 PRO 377 HG3 -0.05 0.06 0.07 -0.04 2.03 2.07 1a6cA1 PRO 377 HD2 0.39 0.08 0.16 -0.04 3.68 4.27 1a6cA1 PRO 377 HD3 0.26 0.47 0.42 -0.04 3.65 4.77 1a6cA1 GLY 378 H -0.38 -0.29 0.17 -0.55 8.43 7.39 1a6cA1 GLY 378 HA2 0.07 0.12 0.32 -0.51 4.01 4.01 1a6cA1 GLY 378 HA3 0.08 0.03 0.14 -0.51 4.01 3.75 1a6cA1 TYR 379 H -0.50 -0.21 0.12 -0.55 8.29 7.15 1a6cA1 TYR 379 HA 0.17 0.26 0.80 -0.75 4.56 5.04 1a6cA1 TYR 379 HB2 0.11 0.34 -0.34 -0.04 3.06 3.12 1a6cA1 TYR 379 HB3 0.05 0.01 -0.19 -0.04 2.98 2.81 1a6cA1 TYR 379 HD2 -0.04 0.20 -0.21 -0.04 7.15 7.06 1a6cA1 TYR 379 HE2 -0.48 0.13 -0.02 -0.04 6.85 6.43 1a6cA1 ILE 380 H 0.53 0.23 0.05 -0.55 8.25 8.50 1a6cA1 ILE 380 HA -0.16 -0.02 0.55 -0.75 4.18 3.80 1a6cA1 ILE 380 HB -0.48 0.09 0.05 -0.04 1.89 1.51 1a6cA1 ILE 380 HG12 -0.62 -0.05 -0.13 -0.04 1.49 0.65 1a6cA1 ILE 380 HG13 -0.22 0.02 -0.09 -0.04 1.21 0.89 1a6cA1 ILE 380 HG23 -0.61 -0.01 -0.19 -0.04 0.93 0.08 1a6cA1 ILE 380 HD13 -0.52 -0.00 -0.15 -0.04 0.88 0.17 1a6cA1 HIS 381 H 0.52 0.20 0.17 -0.55 8.41 8.76 1a6cA1 HIS 381 HA 0.10 0.18 0.49 -0.75 4.63 4.65 1a6cA1 HIS 381 HB2 0.37 -0.06 0.04 -0.04 3.26 3.56 1a6cA1 HIS 381 HB3 0.52 0.30 -0.26 -0.04 3.20 3.72 1a6cA1 HIS 381 HD2 0.25 0.09 -0.21 -0.04 6.97 7.05 1a6cA1 HIS 381 HE1 0.20 -0.07 0.00 -0.04 7.75 7.85 1a6cA1 ASP 382 H 0.27 0.19 0.05 -0.55 8.40 8.37 1a6cA1 ASP 382 HA 0.13 0.06 0.43 -0.75 4.63 4.49 1a6cA1 ASP 382 HB2 0.11 -0.02 0.18 -0.04 2.71 2.94 1a6cA1 ASP 382 HB3 0.03 0.05 0.04 -0.04 2.70 2.78 1a6cA1 PHE 383 H -0.07 0.22 0.28 -0.55 8.34 8.22 1a6cA1 PHE 383 HA -0.50 0.04 0.41 -0.75 4.62 3.82 1a6cA1 PHE 383 HB2 -1.14 0.05 0.06 -0.04 3.15 2.08 1a6cA1 PHE 383 HB3 -1.35 -0.05 0.01 -0.04 3.06 1.63 1a6cA1 PHE 383 HD2 -0.85 0.01 -0.22 -0.04 7.28 6.18 1a6cA1 PHE 383 HE2 -0.25 0.07 -0.17 -0.04 7.38 6.98 1a6cA1 PHE 383 HZ 0.02 -0.09 -0.17 -0.04 7.32 7.04 1a6cA1 ALA 384 H -1.07 0.23 0.08 -0.55 8.40 7.10 1a6cA1 ALA 384 HA -0.41 -0.03 0.48 -0.75 4.34 3.63 1a6cA1 ALA 384 HB3 -0.17 0.06 -0.03 -0.04 1.41 1.23 1a6cA1 SER 385 H -0.25 0.14 0.12 -0.55 8.46 7.92 1a6cA1 SER 385 HA -0.21 0.24 0.80 -0.75 4.49 4.57 1a6cA1 SER 385 HB2 -0.03 -0.03 0.18 -0.04 3.95 4.03 1a6cA1 SER 385 HB3 -0.18 0.05 -0.03 -0.04 3.93 3.72 1a6cA1 LYS 386 H -0.05 0.14 0.15 -0.55 8.42 8.10 1a6cA1 LYS 386 HA -0.02 0.32 1.00 -0.75 4.32 4.87 1a6cA1 LYS 386 HB2 -0.02 0.03 0.22 -0.04 1.87 2.06 1a6cA1 LYS 386 HB3 -0.03 0.07 0.04 -0.04 1.79 1.82 1a6cA1 LYS 386 HG2 -0.05 -0.09 0.08 -0.04 1.46 1.36 1a6cA1 LYS 386 HG3 -0.04 0.01 0.01 -0.04 1.46 1.41 1a6cA1 LYS 386 HD2 -0.03 0.00 0.02 -0.04 1.69 1.65 1a6cA1 LYS 386 HD3 -0.03 0.04 0.01 -0.04 1.68 1.65 1a6cA1 LYS 386 HE2 -0.05 0.00 0.01 -0.04 2.99 2.91 1a6cA1 LYS 386 HE3 -0.03 -0.01 0.02 -0.04 2.99 2.92 1a6cA1 ASP 387 H 0.04 0.03 -0.09 -0.55 8.40 7.83 1a6cA1 ASP 387 HA -0.00 0.30 0.96 -0.75 4.63 5.14 1a6cA1 ASP 387 HB2 -0.25 -0.06 0.06 -0.04 2.71 2.41 1a6cA1 ASP 387 HB3 -0.15 0.08 0.22 -0.04 2.70 2.81 1a6cA1 ALA 388 H 0.09 0.35 -0.13 -0.55 8.40 8.17 1a6cA1 ALA 388 HA 0.13 0.45 0.17 -0.75 4.34 4.34 1a6cA1 ALA 388 HB3 0.31 -0.01 -0.26 -0.04 1.41 1.42 1a6cA1 THR 389 H 0.06 0.89 0.16 -0.55 8.28 8.84 1a6cA1 THR 389 HA 0.03 0.14 0.82 -0.75 4.39 4.62 1a6cA1 THR 389 HB 0.03 -0.05 0.16 -0.04 4.32 4.42 1a6cA1 THR 389 HG23 0.02 0.00 -0.06 -0.04 1.22 1.14 1a6cA1 VAL 390 H 0.02 0.22 0.05 -0.55 8.24 7.98 1a6cA1 VAL 390 HA 0.07 0.07 0.63 -0.75 4.13 4.15 1a6cA1 VAL 390 HB -0.04 0.03 0.15 -0.04 2.12 2.22 1a6cA1 VAL 390 HG13 -0.02 0.05 -0.30 -0.04 0.97 0.66 1a6cA1 VAL 390 HG23 0.08 -0.04 -0.19 -0.04 0.95 0.75 1a6cA1 THR 391 H 0.07 0.42 0.23 -0.55 8.28 8.44 1a6cA1 THR 391 HA 0.03 0.14 0.88 -0.75 4.39 4.68 1a6cA1 THR 391 HB 0.02 -0.03 0.23 -0.04 4.32 4.50 1a6cA1 THR 391 HG23 0.02 0.01 -0.04 -0.04 1.22 1.17 1a6cA1 LEU 392 H 0.03 0.18 0.11 -0.55 8.37 8.14 1a6cA1 LEU 392 HA 0.09 0.11 0.93 -0.75 4.35 4.73 1a6cA1 LEU 392 HB2 0.03 -0.03 0.10 -0.04 1.64 1.71 1a6cA1 LEU 392 HB3 0.07 0.14 0.05 -0.04 1.64 1.86 1a6cA1 LEU 392 HG 0.02 -0.12 -0.19 -0.04 1.64 1.30 1a6cA1 LEU 392 HD13 -0.01 0.07 -0.06 -0.04 0.93 0.89 1a6cA1 LEU 392 HD23 0.06 0.01 0.00 -0.04 0.89 0.92 1a6cA1 ALA 393 H 0.09 0.57 0.29 -0.55 8.40 8.80 1a6cA1 ALA 393 HA 0.02 0.11 0.68 -0.75 4.34 4.40 1a6cA1 ALA 393 HB3 -0.01 0.03 -0.05 -0.04 1.41 1.35 1a6cA1 SER 394 H -0.04 0.22 0.16 -0.55 8.46 8.24 1a6cA1 SER 394 HA -0.27 0.10 0.81 -0.75 4.49 4.38 1a6cA1 SER 394 HB2 0.09 -0.02 0.03 -0.04 3.95 4.01 1a6cA1 SER 394 HB3 0.02 0.01 -0.06 -0.04 3.93 3.85 1a6cA1 ASN 395 H -0.85 0.26 0.21 -0.55 8.53 7.60 1a6cA1 ASN 395 HA -0.52 0.24 0.61 -0.75 4.76 4.34 1a6cA1 ASN 395 HB2 -0.18 -0.10 0.02 -0.04 2.88 2.58 1a6cA1 ASN 395 HB3 -0.11 0.13 0.13 -0.04 2.79 2.90 1a6cA1 ASN 395 HD21 -0.14 0.45 -0.12 -0.04 7.03 7.19 1a6cA1 ASN 395 HD22 -0.22 0.11 -0.23 -0.04 7.74 7.36 1a6cA1 PRO 396 HA 0.26 0.08 0.33 -0.51 4.44 4.60 1a6cA1 PRO 396 HB2 0.18 0.06 -0.02 -0.04 2.28 2.46 1a6cA1 PRO 396 HB3 0.22 0.15 -0.06 -0.04 2.02 2.30 1a6cA1 PRO 396 HG2 0.12 -0.04 0.10 -0.04 2.03 2.17 1a6cA1 PRO 396 HG3 0.25 0.13 0.12 -0.04 2.03 2.48 1a6cA1 PRO 396 HD2 0.35 0.08 0.26 -0.04 3.68 4.33 1a6cA1 PRO 396 HD3 0.08 0.27 0.13 -0.04 3.65 4.09 1a6cA1 LEU 397 H -0.58 0.07 -0.39 -0.55 8.37 6.91 1a6cA1 LEU 397 HA -0.50 0.13 0.34 -0.75 4.35 3.57 1a6cA1 LEU 397 HB2 -1.35 0.01 0.00 -0.04 1.64 0.27 1a6cA1 LEU 397 HB3 -0.66 -0.03 -0.01 -0.04 1.64 0.91 1a6cA1 LEU 397 HG -0.55 0.02 -0.27 -0.04 1.64 0.80 1a6cA1 LEU 397 HD13 -1.28 0.01 -0.08 -0.04 0.93 -0.45 1a6cA1 LEU 397 HD23 -0.57 -0.00 -0.14 -0.04 0.89 0.13 1a6cA1 SER 398 H -0.45 0.11 -0.08 -0.55 8.46 7.49 1a6cA1 SER 398 HA -0.26 0.04 0.23 -0.75 4.49 3.75 1a6cA1 SER 398 HB2 -0.16 0.06 0.05 -0.04 3.95 3.86 1a6cA1 SER 398 HB3 -0.28 0.00 0.09 -0.04 3.93 3.70 1a6cA1 TRP 399 H -0.21 0.29 -0.44 -0.55 7.97 7.07 1a6cA1 TRP 399 HA -0.02 0.08 0.49 -0.75 4.62 4.42 1a6cA1 TRP 399 HB2 -0.03 0.08 0.08 -0.04 3.23 3.31 1a6cA1 TRP 399 HB3 -0.01 0.01 -0.05 -0.04 3.23 3.13 1a6cA1 TRP 399 HD1 -0.01 0.03 -0.16 -0.04 7.22 7.05 1a6cA1 TRP 399 HE1 0.02 0.01 -0.09 -0.04 10.20 10.09 1a6cA1 TRP 399 HE3 -0.00 0.07 -0.12 -0.04 7.59 7.49 1a6cA1 TRP 399 HZ2 0.06 0.01 -0.11 -0.04 7.44 7.36 1a6cA1 TRP 399 HZ3 0.01 0.15 -0.08 -0.04 7.13 7.17 1a6cA1 TRP 399 HH2 0.04 0.02 -0.07 -0.04 7.19 7.13 1a6cA1 LEU 400 H 0.09 0.62 0.02 -0.55 8.37 8.56 1a6cA1 LEU 400 HA 0.01 0.01 0.14 -0.75 4.35 3.77 1a6cA1 LEU 400 HB2 -0.05 0.04 0.03 -0.04 1.64 1.62 1a6cA1 LEU 400 HB3 -0.25 0.02 -0.01 -0.04 1.64 1.36 1a6cA1 LEU 400 HG -0.65 0.01 -0.17 -0.04 1.64 0.79 1a6cA1 LEU 400 HD13 -0.18 -0.01 -0.07 -0.04 0.93 0.63 1a6cA1 LEU 400 HD23 -0.57 -0.02 -0.15 -0.04 0.89 0.11 1a6cA1 VAL 401 H -0.05 0.36 -0.55 -0.55 8.24 7.45 1a6cA1 VAL 401 HA 0.22 0.06 0.35 -0.75 4.13 4.01 1a6cA1 VAL 401 HB -0.20 0.03 -0.03 -0.04 2.12 1.88 1a6cA1 VAL 401 HG13 -0.42 -0.02 -0.26 -0.04 0.97 0.23 1a6cA1 VAL 401 HG23 -0.26 -0.02 -0.12 -0.04 0.95 0.51 1a6cA1 ALA 402 H 0.05 0.33 -0.21 -0.55 8.40 8.02 1a6cA1 ALA 402 HA 0.32 0.09 0.52 -0.75 4.34 4.51 1a6cA1 ALA 402 HB3 0.17 -0.03 0.09 -0.04 1.41 1.60 1a6cA1 ALA 403 H 0.18 0.38 -0.41 -0.55 8.40 7.99 1a6cA1 ALA 403 HA 0.21 0.10 0.49 -0.75 4.34 4.39 1a6cA1 ALA 403 HB3 0.16 -0.07 -0.29 -0.04 1.41 1.17 1a6cA1 THR 404 H 0.26 0.36 -0.59 -0.55 8.28 7.76 1a6cA1 THR 404 HA 0.21 0.23 0.89 -0.75 4.39 4.97 1a6cA1 THR 404 HB 0.30 0.40 -0.07 -0.04 4.32 4.91 1a6cA1 THR 404 HG23 0.57 -0.04 -0.13 -0.04 1.22 1.58 1a6cA1 GLY 405 H 0.09 0.33 0.30 -0.55 8.43 8.60 1a6cA1 GLY 405 HA2 -0.66 -0.01 0.47 -0.51 4.01 3.30 1a6cA1 GLY 405 HA3 -0.58 -0.07 0.36 -0.51 4.01 3.21 1a6cA1 TRP 406 H 0.55 0.62 0.30 -0.55 7.97 8.90 1a6cA1 TRP 406 HA 0.08 0.14 1.00 -0.75 4.62 5.09 1a6cA1 TRP 406 HB2 0.34 -0.13 0.06 -0.04 3.23 3.46 1a6cA1 TRP 406 HB3 0.00 0.20 0.07 -0.04 3.23 3.46 1a6cA1 TRP 406 HD1 0.20 0.05 -0.18 -0.04 7.22 7.25 1a6cA1 TRP 406 HE1 -0.21 -0.03 -0.14 -0.04 10.20 9.78 1a6cA1 TRP 406 HE3 -0.08 0.22 -0.30 -0.04 7.59 7.38 1a6cA1 TRP 406 HZ2 -0.05 -0.04 -0.11 -0.04 7.44 7.20 1a6cA1 TRP 406 HZ3 -0.02 -0.06 -0.10 -0.04 7.13 6.91 1a6cA1 TRP 406 HH2 0.08 -0.10 -0.03 -0.04 7.19 7.09 1a6cA1 HIS 407 H 0.12 0.53 0.11 -0.55 8.41 8.62 1a6cA1 HIS 407 HA 0.34 0.26 0.81 -0.75 4.63 5.29 1a6cA1 HIS 407 HB2 -0.36 -0.09 0.02 -0.04 3.26 2.80 1a6cA1 HIS 407 HB3 0.06 0.08 -0.07 -0.04 3.20 3.23 1a6cA1 HIS 407 HD2 -0.01 -0.04 -0.22 -0.04 6.97 6.66 1a6cA1 HIS 407 HE1 -0.10 0.29 0.15 -0.04 7.75 8.04 1a6cA1 TYR 408 H 0.53 0.44 0.34 -0.55 8.29 9.04 1a6cA1 TYR 408 HA 0.18 0.19 0.81 -0.75 4.56 4.98 1a6cA1 TYR 408 HB2 0.13 0.18 0.02 -0.04 3.06 3.36 1a6cA1 TYR 408 HB3 0.49 -0.08 0.12 -0.04 2.98 3.47 1a6cA1 TYR 408 HD2 0.22 0.08 -0.18 -0.04 7.15 7.22 1a6cA1 TYR 408 HE2 0.13 -0.09 -0.06 -0.04 6.85 6.78 1a6cA1 GLY 409 H -0.29 0.37 0.28 -0.55 8.43 8.25 1a6cA1 GLY 409 HA2 -0.22 0.05 0.37 -0.51 4.01 3.70 1a6cA1 GLY 409 HA3 -0.05 0.08 0.77 -0.51 4.01 4.30 1a6cA1 GLU 410 H -0.05 0.29 0.15 -0.55 8.60 8.45 1a6cA1 GLU 410 HA -0.07 0.27 1.24 -0.75 4.29 4.98 1a6cA1 GLU 410 HB2 -0.05 -0.01 -0.06 -0.04 2.09 1.92 1a6cA1 GLU 410 HB3 -0.02 -0.01 0.05 -0.04 1.99 1.97 1a6cA1 GLU 410 HG2 -0.02 -0.04 -0.31 -0.04 2.34 1.93 1a6cA1 GLU 410 HG3 -0.02 0.21 -0.00 -0.04 2.34 2.48 1a6cA1 VAL 411 H -0.05 0.61 0.39 -0.55 8.24 8.65 1a6cA1 VAL 411 HA -0.06 0.10 1.00 -0.75 4.13 4.42 1a6cA1 VAL 411 HB -0.12 -0.05 -0.15 -0.04 2.12 1.76 1a6cA1 VAL 411 HG13 -0.19 -0.03 -0.33 -0.04 0.97 0.39 1a6cA1 VAL 411 HG23 -0.09 0.01 -0.14 -0.04 0.95 0.69 1a6cA1 ASP 412 H -0.04 0.43 0.24 -0.55 8.40 8.48 1a6cA1 ASP 412 HA -0.00 0.22 0.82 -0.75 4.63 4.91 1a6cA1 ASP 412 HB2 -0.02 0.01 0.13 -0.04 2.71 2.79 1a6cA1 ASP 412 HB3 -0.01 -0.02 -0.14 -0.04 2.70 2.49 1a6cA1 LEU 413 H 0.03 0.44 0.09 -0.55 8.37 8.39 1a6cA1 LEU 413 HA 0.04 0.08 0.55 -0.75 4.35 4.27 1a6cA1 LEU 413 HB2 0.09 -0.03 0.17 -0.04 1.64 1.83 1a6cA1 LEU 413 HB3 0.10 -0.02 -0.05 -0.04 1.64 1.62 1a6cA1 LEU 413 HG 0.10 0.09 -0.04 -0.04 1.64 1.75 1a6cA1 LEU 413 HD13 0.19 0.01 -0.08 -0.04 0.93 1.00 1a6cA1 LEU 413 HD23 0.28 -0.01 -0.19 -0.04 0.89 0.92 1a6cA1 CYS 414 H -0.02 0.91 0.30 -0.55 8.50 9.14 1a6cA1 CYS 414 HA -0.02 0.13 0.94 -0.75 4.58 4.88 1a6cA1 CYS 414 HB2 -0.06 0.03 0.30 -0.04 2.97 3.20 1a6cA1 CYS 414 HB3 -0.06 0.01 0.06 -0.04 2.97 2.94 1a6cA1 ILE 415 H 0.02 0.57 0.26 -0.55 8.25 8.55 1a6cA1 ILE 415 HA -0.08 0.35 0.80 -0.75 4.18 4.50 1a6cA1 ILE 415 HB 0.13 -0.06 0.03 -0.04 1.89 1.95 1a6cA1 ILE 415 HG12 0.09 0.11 -0.17 -0.04 1.49 1.48 1a6cA1 ILE 415 HG13 0.27 -0.02 -0.10 -0.04 1.21 1.32 1a6cA1 ILE 415 HG23 0.08 -0.01 -0.08 -0.04 0.93 0.88 1a6cA1 ILE 415 HD13 -0.08 -0.00 -0.15 -0.04 0.88 0.61 1a6cA1 SER 416 H -0.03 0.22 0.26 -0.55 8.46 8.36 1a6cA1 SER 416 HA -0.28 0.06 0.52 -0.75 4.49 4.03 1a6cA1 SER 416 HB2 -0.16 0.06 0.00 -0.04 3.95 3.81 1a6cA1 SER 416 HB3 -0.14 0.08 0.00 -0.04 3.93 3.84 1a6cA1 TRP 417 H -0.78 0.39 0.01 -0.55 7.97 7.04 1a6cA1 TRP 417 HA -0.10 0.44 0.50 -0.75 4.62 4.70 1a6cA1 TRP 417 HB2 -0.06 0.04 -0.07 -0.04 3.23 3.09 1a6cA1 TRP 417 HB3 -0.14 -0.09 -0.26 -0.04 3.23 2.69 1a6cA1 TRP 417 HD1 -0.14 -0.06 -0.36 -0.04 7.22 6.61 1a6cA1 TRP 417 HE1 -0.01 -0.01 -0.27 -0.04 10.20 9.87 1a6cA1 TRP 417 HE3 0.01 0.03 -0.40 -0.04 7.59 7.19 1a6cA1 TRP 417 HZ2 0.00 -0.00 -0.08 -0.04 7.44 7.31 1a6cA1 TRP 417 HZ3 0.09 0.06 -0.14 -0.04 7.13 7.08 1a6cA1 TRP 417 HH2 -0.00 0.18 -0.20 -0.04 7.19 7.13 1a6cA1 SER 418 H 0.18 0.44 0.21 -0.55 8.46 8.74 1a6cA1 SER 418 HA 0.05 0.16 1.00 -0.75 4.49 4.94 1a6cA1 SER 418 HB2 -0.03 0.02 -0.12 -0.04 3.95 3.77 1a6cA1 SER 418 HB3 0.02 -0.06 0.06 -0.04 3.93 3.91 1a6cA1 ARG 419 H 0.09 0.13 0.16 -0.55 8.46 8.29 1a6cA1 ARG 419 HA 0.12 0.31 0.65 -0.75 4.34 4.67 1a6cA1 ARG 419 HB2 0.14 -0.03 0.05 -0.04 1.90 2.02 1a6cA1 ARG 419 HB3 0.06 0.03 -0.07 -0.04 1.80 1.77 1a6cA1 ARG 419 HG2 0.21 0.02 -0.10 -0.04 1.67 1.76 1a6cA1 ARG 419 HG3 0.11 -0.03 0.04 -0.04 1.67 1.75 1a6cA1 ARG 419 HD2 0.18 0.05 -0.38 -0.04 3.22 3.03 1a6cA1 ARG 419 HD3 0.40 -0.07 -0.31 -0.04 3.22 3.21 1a6cA1 SER 420 H 0.05 0.08 0.36 -0.55 8.46 8.40 1a6cA1 SER 420 HA 0.02 0.11 0.67 -0.75 4.49 4.53 1a6cA1 SER 420 HB2 0.03 0.12 0.20 -0.04 3.95 4.26 1a6cA1 SER 420 HB3 0.02 -0.06 -0.07 -0.04 3.93 3.78 1a6cA1 LYS 421 H 0.01 0.11 0.16 -0.55 8.42 8.15 1a6cA1 LYS 421 HA -0.00 -0.01 0.34 -0.75 4.32 3.90 1a6cA1 LYS 421 HB2 -0.01 0.03 -0.20 -0.04 1.87 1.65 1a6cA1 LYS 421 HB3 -0.00 -0.07 0.08 -0.04 1.79 1.75 1a6cA1 LYS 421 HG2 0.01 0.06 0.16 -0.04 1.46 1.65 1a6cA1 LYS 421 HG3 0.02 -0.07 0.17 -0.04 1.46 1.54 1a6cA1 LYS 421 HD2 0.02 0.01 0.01 -0.04 1.69 1.68 1a6cA1 LYS 421 HD3 0.01 0.11 -0.23 -0.04 1.68 1.52 1a6cA1 LYS 421 HE2 0.01 -0.07 0.02 -0.04 2.99 2.91 1a6cA1 LYS 421 HE3 0.01 0.03 0.04 -0.04 2.99 3.03 1a6cA1 GLN 422 H -0.01 0.05 0.15 -0.55 8.47 8.11 1a6cA1 GLN 422 HA -0.02 0.14 0.48 -0.75 4.36 4.21 1a6cA1 GLN 422 HB2 -0.02 -0.12 0.05 -0.04 2.15 2.01 1a6cA1 GLN 422 HB3 -0.02 -0.01 0.10 -0.04 2.02 2.05 1a6cA1 GLN 422 HG2 -0.01 0.08 0.09 -0.04 2.40 2.52 1a6cA1 GLN 422 HG3 -0.01 -0.01 0.13 -0.04 2.39 2.46 1a6cA1 GLN 422 HE21 -0.01 0.01 0.03 -0.04 6.97 6.96 1a6cA1 GLN 422 HE22 -0.01 0.03 0.04 -0.04 7.69 7.71 1a6cA1 ALA 423 H -0.03 0.14 0.17 -0.55 8.40 8.13 1a6cA1 ALA 423 HA -0.08 0.13 0.26 -0.75 4.34 3.89 1a6cA1 ALA 423 HB3 -0.05 0.01 0.12 -0.04 1.41 1.44 1a6cA1 GLN 424 H -0.04 -0.02 -0.29 -0.55 8.47 7.58 1a6cA1 GLN 424 HA -0.05 0.12 0.39 -0.75 4.36 4.08 1a6cA1 GLN 424 HB2 -0.02 0.04 0.02 -0.04 2.15 2.14 1a6cA1 GLN 424 HB3 -0.02 -0.04 0.06 -0.04 2.02 1.98 1a6cA1 GLN 424 HG2 -0.02 -0.10 -0.01 -0.04 2.40 2.23 1a6cA1 GLN 424 HG3 -0.02 0.06 -0.10 -0.04 2.39 2.29 1a6cA1 GLN 424 HE21 -0.01 0.01 -0.01 -0.04 6.97 6.93 1a6cA1 GLN 424 HE22 -0.01 -0.04 -0.00 -0.04 7.69 7.60 1a6cA1 ALA 425 H -0.03 0.17 -0.12 -0.55 8.40 7.88 1a6cA1 ALA 425 HA -0.01 0.15 0.62 -0.75 4.34 4.35 1a6cA1 ALA 425 HB3 -0.01 -0.04 0.06 -0.04 1.41 1.39 1a6cA1 GLN 426 H -0.06 0.29 -0.39 -0.55 8.47 7.76 1a6cA1 GLN 426 HA -0.01 -0.07 0.35 -0.75 4.36 3.88 1a6cA1 GLN 426 HB2 -0.19 0.14 -0.02 -0.04 2.15 2.03 1a6cA1 GLN 426 HB3 -0.11 -0.03 -0.10 -0.04 2.02 1.74 1a6cA1 GLN 426 HG2 -0.01 -0.15 -0.20 -0.04 2.40 1.99 1a6cA1 GLN 426 HG3 -0.05 0.11 -0.47 -0.04 2.39 1.94 1a6cA1 GLN 426 HE21 -0.03 -0.07 -0.11 -0.04 6.97 6.72 1a6cA1 GLN 426 HE22 -0.01 0.04 -0.58 -0.04 7.69 7.10 1a6cA1 GLU 427 H 0.07 0.19 0.25 -0.55 8.60 8.56 1a6cA1 GLU 427 HA 0.23 0.14 0.50 -0.75 4.29 4.41 1a6cA1 GLU 427 HB2 0.10 -0.10 0.13 -0.04 2.09 2.18 1a6cA1 GLU 427 HB3 0.07 0.18 -0.11 -0.04 1.99 2.09 1a6cA1 GLU 427 HG2 0.04 0.13 -0.00 -0.04 2.34 2.47 1a6cA1 GLU 427 HG3 0.06 -0.08 -0.08 -0.04 2.34 2.20 1a6cA1 GLY 428 H 0.18 0.19 0.15 -0.55 8.43 8.41 1a6cA1 GLY 428 HA2 0.05 0.04 0.23 -0.51 4.01 3.82 1a6cA1 GLY 428 HA3 0.09 0.15 0.92 -0.51 4.01 4.66 1a6cA1 SER 429 H -0.02 0.19 0.13 -0.55 8.46 8.21 1a6cA1 SER 429 HA -0.06 0.28 0.59 -0.75 4.49 4.54 1a6cA1 SER 429 HB2 -0.05 0.01 -0.03 -0.04 3.95 3.84 1a6cA1 SER 429 HB3 -0.07 0.09 0.03 -0.04 3.93 3.94 1a6cA1 VAL 430 H -0.11 0.76 0.43 -0.55 8.24 8.77 1a6cA1 VAL 430 HA -0.18 0.19 1.14 -0.75 4.13 4.52 1a6cA1 VAL 430 HB -0.49 0.03 0.05 -0.04 2.12 1.68 1a6cA1 VAL 430 HG13 -0.37 -0.01 -0.18 -0.04 0.97 0.37 1a6cA1 VAL 430 HG23 -1.29 -0.01 -0.12 -0.04 0.95 -0.52 1a6cA1 SER 431 H -0.02 0.44 0.15 -0.55 8.46 8.48 1a6cA1 SER 431 HA -0.01 0.18 1.12 -0.75 4.49 5.03 1a6cA1 SER 431 HB2 0.03 -0.09 0.11 -0.04 3.95 3.96 1a6cA1 SER 431 HB3 -0.02 0.06 -0.01 -0.04 3.93 3.92 1a6cA1 ILE 432 H -0.01 0.41 0.25 -0.55 8.25 8.35 1a6cA1 ILE 432 HA -0.17 0.33 0.99 -0.75 4.18 4.57 1a6cA1 ILE 432 HB 0.01 -0.02 0.08 -0.04 1.89 1.91 1a6cA1 ILE 432 HG12 0.33 0.05 -0.17 -0.04 1.49 1.66 1a6cA1 ILE 432 HG13 0.14 -0.07 -0.16 -0.04 1.21 1.08 1a6cA1 ILE 432 HG23 -0.15 0.02 -0.08 -0.04 0.93 0.69 1a6cA1 ILE 432 HD13 0.30 -0.00 -0.15 -0.04 0.88 0.98 1a6cA1 THR 433 H -0.15 0.30 0.27 -0.55 8.28 8.15 1a6cA1 THR 433 HA -0.21 0.22 1.10 -0.75 4.39 4.74 1a6cA1 THR 433 HB -0.29 0.06 -0.19 -0.04 4.32 3.85 1a6cA1 THR 433 HG23 -0.70 -0.03 -0.27 -0.04 1.22 0.18 1a6cA1 THR 434 H -0.06 0.53 0.37 -0.55 8.28 8.57 1a6cA1 THR 434 HA 0.01 0.24 0.70 -0.75 4.39 4.59 1a6cA1 THR 434 HB 0.04 -0.08 0.24 -0.04 4.32 4.48 1a6cA1 THR 434 HG23 0.06 0.04 0.02 -0.04 1.22 1.30 1a6cA1 ASN 435 H 0.05 0.76 0.25 -0.55 8.53 9.04 1a6cA1 ASN 435 HA 0.33 0.17 0.85 -0.75 4.76 5.36 1a6cA1 ASN 435 HB2 -0.12 0.24 0.06 -0.04 2.88 3.01 1a6cA1 ASN 435 HB3 -0.09 -0.09 -0.05 -0.04 2.79 2.52 1a6cA1 ASN 435 HD21 0.60 -0.06 -0.10 -0.04 7.03 7.43 1a6cA1 ASN 435 HD22 -0.08 -0.02 -0.07 -0.04 7.74 7.53 1a6cA1 TYR 436 H 0.19 0.22 -0.01 -0.55 8.29 8.14 1a6cA1 TYR 436 HA 0.04 0.18 0.92 -0.75 4.56 4.95 1a6cA1 TYR 436 HB2 0.17 0.02 -0.09 -0.04 3.06 3.12 1a6cA1 TYR 436 HB3 0.25 -0.14 0.16 -0.04 2.98 3.21 1a6cA1 TYR 436 HD2 0.14 -0.06 0.04 -0.04 7.15 7.23 1a6cA1 TYR 436 HE2 0.04 -0.08 -0.08 -0.04 6.85 6.69 1a6cA1 ARG 437 H -0.12 0.02 0.12 -0.55 8.46 7.92 1a6cA1 ARG 437 HA -0.47 0.25 0.79 -0.75 4.34 4.16 1a6cA1 ARG 437 HB2 -0.30 0.04 0.07 -0.04 1.90 1.67 1a6cA1 ARG 437 HB3 -0.47 0.04 0.08 -0.04 1.80 1.41 1a6cA1 ARG 437 HG2 -0.61 -0.12 0.17 -0.04 1.67 1.06 1a6cA1 ARG 437 HG3 -0.59 0.02 0.01 -0.04 1.67 1.07 1a6cA1 ARG 437 HD2 -0.08 0.03 0.00 -0.04 3.22 3.14 1a6cA1 ARG 437 HD3 -0.41 -0.03 0.03 -0.04 3.22 2.77 1a6cA1 ASP 438 H -0.22 0.12 0.15 -0.55 8.40 7.90 1a6cA1 ASP 438 HA -0.20 -0.01 0.37 -0.75 4.63 4.03 1a6cA1 ASP 438 HB2 -0.04 0.04 -0.09 -0.04 2.71 2.57 1a6cA1 ASP 438 HB3 -0.10 0.03 0.10 -0.04 2.70 2.69 1a6cA1 TRP 439 H -0.27 0.07 0.09 -0.55 7.97 7.32 1a6cA1 TRP 439 HA -0.12 0.00 0.35 -0.75 4.62 4.10 1a6cA1 TRP 439 HB2 -0.06 -0.05 0.06 -0.04 3.23 3.13 1a6cA1 TRP 439 HB3 -0.08 0.02 0.15 -0.04 3.23 3.27 1a6cA1 TRP 439 HD1 -0.02 -0.01 -0.00 -0.04 7.22 7.14 1a6cA1 TRP 439 HE1 0.02 -0.05 -0.04 -0.04 10.20 10.09 1a6cA1 TRP 439 HE3 -0.21 0.10 -0.03 -0.04 7.59 7.41 1a6cA1 TRP 439 HZ2 0.12 -0.08 -0.02 -0.04 7.44 7.42 1a6cA1 TRP 439 HZ3 -0.51 0.10 -0.07 -0.04 7.13 6.61 1a6cA1 TRP 439 HH2 0.71 -0.02 -0.06 -0.04 7.19 7.79 1a6cA1 GLY 440 H 0.16 0.15 -0.09 -0.55 8.43 8.11 1a6cA1 GLY 440 HA2 -0.03 0.16 0.75 -0.51 4.01 4.38 1a6cA1 GLY 440 HA3 -0.06 -0.03 0.29 -0.51 4.01 3.70 1a6cA1 ALA 441 H -0.02 0.10 0.13 -0.55 8.40 8.07 1a6cA1 ALA 441 HA -0.53 0.26 0.76 -0.75 4.34 4.08 1a6cA1 ALA 441 HB3 -0.04 0.00 0.05 -0.04 1.41 1.39 1a6cA1 TYR 442 H 0.25 -0.00 -0.05 -0.55 8.29 7.94 1a6cA1 TYR 442 HA 0.04 0.05 0.42 -0.75 4.56 4.32 1a6cA1 TYR 442 HB2 0.07 -0.04 0.18 -0.04 3.06 3.22 1a6cA1 TYR 442 HB3 0.16 0.06 0.03 -0.04 2.98 3.19 1a6cA1 TYR 442 HD2 0.14 -0.08 0.05 -0.04 7.15 7.22 1a6cA1 TYR 442 HE2 0.07 0.02 0.02 -0.04 6.85 6.92 1a6cA1 TRP 443 H 0.34 0.16 0.26 -0.55 7.97 8.18 1a6cA1 TRP 443 HA 0.09 0.06 0.27 -0.75 4.62 4.28 1a6cA1 TRP 443 HB2 0.08 -0.07 0.09 -0.04 3.23 3.29 1a6cA1 TRP 443 HB3 0.12 0.27 0.42 -0.04 3.23 4.00 1a6cA1 TRP 443 HD1 0.08 -0.05 -0.14 -0.04 7.22 7.07 1a6cA1 TRP 443 HE1 0.08 -0.05 -0.07 -0.04 10.20 10.11 1a6cA1 TRP 443 HE3 0.22 0.03 -0.19 -0.04 7.59 7.61 1a6cA1 TRP 443 HZ2 0.07 -0.03 -0.08 -0.04 7.44 7.35 1a6cA1 TRP 443 HZ3 0.85 -0.05 -0.10 -0.04 7.13 7.79 1a6cA1 TRP 443 HH2 0.06 -0.04 -0.09 -0.04 7.19 7.08 1a6cA1 GLN 444 H 0.01 0.30 0.13 -0.55 8.47 8.38 1a6cA1 GLN 444 HA -0.12 0.02 0.45 -0.75 4.36 3.96 1a6cA1 GLN 444 HB2 0.02 0.11 0.18 -0.04 2.15 2.43 1a6cA1 GLN 444 HB3 0.00 0.01 0.14 -0.04 2.02 2.13 1a6cA1 GLN 444 HG2 -0.05 -0.01 0.06 -0.04 2.40 2.36 1a6cA1 GLN 444 HG3 -0.02 0.00 0.04 -0.04 2.39 2.37 1a6cA1 GLN 444 HE21 -0.04 -0.02 0.01 -0.04 6.97 6.88 1a6cA1 GLN 444 HE22 -0.02 0.06 0.06 -0.04 7.69 7.75 1a6cA1 GLY 445 H -0.32 0.20 0.20 -0.55 8.43 7.96 1a6cA1 GLY 445 HA2 -0.25 0.23 1.13 -0.51 4.01 4.60 1a6cA1 GLY 445 HA3 -0.55 -0.01 0.26 -0.51 4.01 3.19 1a6cA1 GLN 446 H -0.16 0.69 0.38 -0.55 8.47 8.84 1a6cA1 GLN 446 HA -0.09 0.08 0.77 -0.75 4.36 4.37 1a6cA1 GLN 446 HB2 -0.06 0.06 -0.13 -0.04 2.15 1.99 1a6cA1 GLN 446 HB3 -0.04 0.00 0.02 -0.04 2.02 1.96 1a6cA1 GLN 446 HG2 -0.00 0.07 -0.13 -0.04 2.40 2.30 1a6cA1 GLN 446 HG3 -0.02 -0.07 0.18 -0.04 2.39 2.44 1a6cA1 GLN 446 HE21 0.00 -0.02 0.03 -0.04 6.97 6.94 1a6cA1 GLN 446 HE22 0.00 0.07 0.06 -0.04 7.69 7.78 1a6cA1 ALA 447 H -0.03 0.17 0.23 -0.55 8.40 8.23 1a6cA1 ALA 447 HA -0.01 0.21 1.13 -0.75 4.34 4.92 1a6cA1 ALA 447 HB3 -0.02 -0.00 0.04 -0.04 1.41 1.39 1a6cA1 ARG 448 H 0.02 0.76 0.41 -0.55 8.46 9.09 1a6cA1 ARG 448 HA 0.05 0.07 0.93 -0.75 4.34 4.64 1a6cA1 ARG 448 HB2 0.34 -0.04 0.05 -0.04 1.90 2.21 1a6cA1 ARG 448 HB3 0.34 0.25 -0.03 -0.04 1.80 2.32 1a6cA1 ARG 448 HG2 0.14 0.00 -0.08 -0.04 1.67 1.69 1a6cA1 ARG 448 HG3 0.10 0.05 -0.68 -0.04 1.67 1.09 1a6cA1 ARG 448 HD2 0.32 -0.03 -0.19 -0.04 3.22 3.27 1a6cA1 ARG 448 HD3 0.31 -0.01 -0.24 -0.04 3.22 3.24 1a6cA1 ILE 449 H -0.03 0.08 0.15 -0.55 8.25 7.89 1a6cA1 ILE 449 HA -0.27 0.18 0.61 -0.75 4.18 3.95 1a6cA1 ILE 449 HB -0.82 0.05 0.07 -0.04 1.89 1.15 1a6cA1 ILE 449 HG12 -0.10 -0.12 0.17 -0.04 1.49 1.39 1a6cA1 ILE 449 HG13 -0.11 0.08 0.06 -0.04 1.21 1.20 1a6cA1 ILE 449 HG23 -0.30 0.04 0.03 -0.04 0.93 0.66 1a6cA1 ILE 449 HD13 -0.05 -0.03 0.04 -0.04 0.88 0.80 1a6cA1 TYR 450 H -0.20 0.11 0.00 -0.55 8.29 7.65 1a6cA1 TYR 450 HA 0.06 0.24 0.61 -0.75 4.56 4.71 1a6cA1 TYR 450 HB2 0.02 -0.02 0.08 -0.04 3.06 3.09 1a6cA1 TYR 450 HB3 0.00 0.03 0.12 -0.04 2.98 3.09 1a6cA1 TYR 450 HD2 0.08 0.02 -0.05 -0.04 7.15 7.16 1a6cA1 TYR 450 HE2 0.08 -0.01 -0.20 -0.04 6.85 6.68 1a6cA1 ASP 451 H 0.06 0.31 -0.39 -0.55 8.40 7.82 1a6cA1 ASP 451 HA -0.05 0.14 0.55 -0.75 4.63 4.52 1a6cA1 ASP 451 HB2 0.07 -0.05 0.15 -0.04 2.71 2.83 1a6cA1 ASP 451 HB3 -0.00 0.11 0.11 -0.04 2.70 2.87 1a6cA1 LEU 452 H -0.31 0.22 -0.16 -0.55 8.37 7.57 1a6cA1 LEU 452 HA -2.08 0.15 0.70 -0.75 4.35 2.37 1a6cA1 LEU 452 HB2 -0.82 0.14 0.31 -0.04 1.64 1.22 1a6cA1 LEU 452 HB3 -1.44 0.04 0.03 -0.04 1.64 0.23 1a6cA1 LEU 452 HG -0.23 -0.20 -0.58 -0.04 1.64 0.59 1a6cA1 LEU 452 HD13 -0.21 0.01 -0.03 -0.04 0.93 0.66 1a6cA1 LEU 452 HD23 -0.07 0.02 -0.02 -0.04 0.89 0.78 1a6cA1 ARG 453 H -0.30 0.24 -0.31 -0.55 8.46 7.54 1a6cA1 ARG 453 HA -0.28 0.08 0.41 -0.75 4.34 3.80 1a6cA1 ARG 453 HB2 -0.14 0.09 0.04 -0.04 1.90 1.84 1a6cA1 ARG 453 HB3 -0.26 0.21 0.08 -0.04 1.80 1.78 1a6cA1 ARG 453 HG2 -0.19 -0.24 -0.23 -0.04 1.67 0.97 1a6cA1 ARG 453 HG3 -0.10 0.02 -0.12 -0.04 1.67 1.42 1a6cA1 ARG 453 HD2 -0.17 0.04 -0.13 -0.04 3.22 2.93 1a6cA1 ARG 453 HD3 -0.10 -0.03 -0.07 -0.04 3.22 2.98 1a6cA1 ARG 454 H 0.01 0.56 0.15 -0.55 8.46 8.63 1a6cA1 ARG 454 HA 0.02 0.15 0.60 -0.75 4.34 4.34 1a6cA1 ARG 454 HB2 0.15 0.01 -0.28 -0.04 1.90 1.74 1a6cA1 ARG 454 HB3 0.16 -0.05 -0.14 -0.04 1.80 1.74 1a6cA1 ARG 454 HG2 0.08 -0.01 -0.06 -0.04 1.67 1.63 1a6cA1 ARG 454 HG3 0.06 0.05 -0.14 -0.04 1.67 1.60 1a6cA1 ARG 454 HD2 0.02 -0.27 0.24 -0.04 3.22 3.17 1a6cA1 ARG 454 HD3 0.03 0.10 0.18 -0.04 3.22 3.49 1a6cA1 THR 455 H 0.02 0.32 0.18 -0.55 8.28 8.25 1a6cA1 THR 455 HA 0.02 0.40 0.96 -0.75 4.39 5.02 1a6cA1 THR 455 HB -0.00 -0.02 0.05 -0.04 4.32 4.30 1a6cA1 THR 455 HG23 -0.01 -0.00 -0.15 -0.04 1.22 1.02 1a6cA1 GLU 456 H 0.03 0.38 0.16 -0.55 8.60 8.63 1a6cA1 GLU 456 HA 0.01 0.11 0.72 -0.75 4.29 4.37 1a6cA1 GLU 456 HB2 0.01 0.11 0.03 -0.04 2.09 2.20 1a6cA1 GLU 456 HB3 0.02 0.02 -0.04 -0.04 1.99 1.94 1a6cA1 GLU 456 HG2 0.04 -0.02 0.05 -0.04 2.34 2.37 1a6cA1 GLU 456 HG3 0.01 0.02 -0.06 -0.04 2.34 2.26 1a6cA1 ALA 457 H 0.00 0.12 0.11 -0.55 8.40 8.09 1a6cA1 ALA 457 HA 0.00 0.14 0.57 -0.75 4.34 4.30 1a6cA1 ALA 457 HB3 0.00 0.00 0.09 -0.04 1.41 1.46 1a6cA1 GLU 458 H 0.00 0.66 0.47 -0.55 8.60 9.19 1a6cA1 GLU 458 HA 0.02 0.05 0.57 -0.75 4.29 4.18 1a6cA1 GLU 458 HB2 0.03 0.09 -0.10 -0.04 2.09 2.07 1a6cA1 GLU 458 HB3 0.04 -0.03 0.02 -0.04 1.99 1.97 1a6cA1 GLU 458 HG2 0.05 -0.17 0.14 -0.04 2.34 2.32 1a6cA1 GLU 458 HG3 0.05 0.13 0.09 -0.04 2.34 2.57 1a6cA1 ILE 459 H 0.03 0.13 0.13 -0.55 8.25 7.99 1a6cA1 ILE 459 HA -0.03 0.27 1.25 -0.75 4.18 4.92 1a6cA1 ILE 459 HB -0.05 -0.06 -0.16 -0.04 1.89 1.59 1a6cA1 ILE 459 HG12 -0.13 0.00 -0.33 -0.04 1.49 0.99 1a6cA1 ILE 459 HG13 -0.20 0.37 -0.14 -0.04 1.21 1.21 1a6cA1 ILE 459 HG23 0.01 -0.03 -0.00 -0.04 0.93 0.87 1a6cA1 ILE 459 HD13 -0.22 -0.03 -0.14 -0.04 0.88 0.45 1a6cA1 PRO 460 HA 0.11 0.24 0.70 -0.51 4.44 4.98 1a6cA1 PRO 460 HB2 0.06 -0.17 0.26 -0.04 2.28 2.39 1a6cA1 PRO 460 HB3 0.18 0.10 0.11 -0.04 2.02 2.37 1a6cA1 PRO 460 HG2 -0.00 -0.07 -0.03 -0.04 2.03 1.88 1a6cA1 PRO 460 HG3 0.05 0.07 -0.04 -0.04 2.03 2.07 1a6cA1 PRO 460 HD2 -0.05 0.47 0.52 -0.04 3.68 4.57 1a6cA1 PRO 460 HD3 -0.01 0.06 0.05 -0.04 3.65 3.71 1a6cA1 ILE 461 H 0.17 0.09 0.14 -0.55 8.25 8.10 1a6cA1 ILE 461 HA 0.22 -0.02 0.23 -0.75 4.18 3.85 1a6cA1 ILE 461 HB 0.26 0.07 0.19 -0.04 1.89 2.36 1a6cA1 ILE 461 HG12 0.19 -0.02 -0.20 -0.04 1.49 1.42 1a6cA1 ILE 461 HG13 0.18 -0.06 -0.03 -0.04 1.21 1.26 1a6cA1 ILE 461 HG23 0.24 -0.04 -0.00 -0.04 0.93 1.09 1a6cA1 ILE 461 HD13 0.16 0.11 -0.21 -0.04 0.88 0.90 1a6cA1 PHE 462 H 0.37 0.24 0.11 -0.55 8.34 8.50 1a6cA1 PHE 462 HA 0.14 -0.04 0.35 -0.75 4.62 4.32 1a6cA1 PHE 462 HB2 0.14 0.03 0.21 -0.04 3.15 3.49 1a6cA1 PHE 462 HB3 0.12 0.06 0.26 -0.04 3.06 3.45 1a6cA1 PHE 462 HD2 0.08 -0.01 0.07 -0.04 7.28 7.38 1a6cA1 PHE 462 HE2 0.03 -0.00 0.00 -0.04 7.38 7.37 1a6cA1 PHE 462 HZ 0.01 0.01 -0.01 -0.04 7.32 7.29 1a6cA1 LEU 463 H 0.24 0.09 0.21 -0.55 8.37 8.36 1a6cA1 LEU 463 HA -0.22 -0.03 0.43 -0.75 4.35 3.77 1a6cA1 LEU 463 HB2 -0.28 0.16 0.08 -0.04 1.64 1.56 1a6cA1 LEU 463 HB3 -0.26 0.03 -0.02 -0.04 1.64 1.35 1a6cA1 LEU 463 HG -0.26 -0.01 0.05 -0.04 1.64 1.38 1a6cA1 LEU 463 HD13 -0.83 -0.01 -0.11 -0.04 0.93 -0.06 1a6cA1 LEU 463 HD23 -0.30 -0.00 -0.02 -0.04 0.89 0.52 1a6cA1 GLY 464 H 0.15 0.27 -0.38 -0.55 8.43 7.93 1a6cA1 GLY 464 HA2 0.25 0.19 0.20 -0.51 4.01 4.14 1a6cA1 GLY 464 HA3 0.24 0.11 0.85 -0.51 4.01 4.69 1a6cA1 SER 465 H 0.12 -0.01 0.05 -0.55 8.46 8.08 1a6cA1 SER 465 HA -0.12 0.24 0.77 -0.75 4.49 4.63 1a6cA1 SER 465 HB2 -0.07 0.00 0.12 -0.04 3.95 3.97 1a6cA1 SER 465 HB3 -0.07 -0.08 0.07 -0.04 3.93 3.81 1a6cA1 TYR 466 H -0.18 0.12 0.27 -0.55 8.29 7.95 1a6cA1 TYR 466 HA -0.08 0.16 0.72 -0.75 4.56 4.60 1a6cA1 TYR 466 HB2 -0.09 0.22 0.09 -0.04 3.06 3.23 1a6cA1 TYR 466 HB3 -0.19 -0.07 0.19 -0.04 2.98 2.87 1a6cA1 TYR 466 HD2 0.05 0.14 -0.24 -0.04 7.15 7.06 1a6cA1 TYR 466 HE2 0.10 -0.04 0.07 -0.04 6.85 6.94 1a6cA1 ALA 467 H -0.20 0.19 0.13 -0.55 8.40 7.98 1a6cA1 ALA 467 HA -0.87 0.10 0.47 -0.75 4.34 3.29 1a6cA1 ALA 467 HB3 -0.04 0.04 -0.04 -0.04 1.41 1.33 1a6cA1 GLY 468 H -0.73 0.17 0.08 -0.55 8.43 7.40 1a6cA1 GLY 468 HA2 -0.21 0.04 0.28 -0.51 4.01 3.60 1a6cA1 GLY 468 HA3 -0.21 0.06 0.28 -0.51 4.01 3.64 1a6cA1 ALA 469 H -0.88 -0.06 -0.55 -0.55 8.40 6.36 1a6cA1 ALA 469 HA -0.05 -0.01 0.26 -0.75 4.34 3.79 1a6cA1 ALA 469 HB3 0.36 -0.01 0.07 -0.04 1.41 1.79 1a6cA1 THR 470 H -0.07 0.08 0.18 -0.55 8.28 7.92 1a6cA1 THR 470 HA -0.01 0.01 0.53 -0.75 4.39 4.17 1a6cA1 THR 470 HB 0.08 -0.04 0.08 -0.04 4.32 4.41 1a6cA1 THR 470 HG23 -0.00 -0.02 0.13 -0.04 1.22 1.29 1a6cA1 PRO 471 HA 0.05 0.25 1.04 -0.51 4.44 5.27 1a6cA1 PRO 471 HB2 0.08 -0.26 0.20 -0.04 2.28 2.25 1a6cA1 PRO 471 HB3 0.16 0.06 0.03 -0.04 2.02 2.23 1a6cA1 PRO 471 HG2 0.20 -0.09 0.01 -0.04 2.03 2.10 1a6cA1 PRO 471 HG3 0.58 -0.00 0.09 -0.04 2.03 2.67 1a6cA1 PRO 471 HD2 0.22 0.28 -0.00 -0.04 3.68 4.14 1a6cA1 PRO 471 HD3 0.26 -0.03 0.08 -0.04 3.65 3.93 1a6cA1 SER 472 H 0.01 0.13 0.16 -0.55 8.46 8.20 1a6cA1 SER 472 HA -0.08 0.12 0.44 -0.75 4.49 4.22 1a6cA1 SER 472 HB2 -0.06 0.01 0.13 -0.04 3.95 4.00 1a6cA1 SER 472 HB3 -0.09 -0.02 -0.03 -0.04 3.93 3.75 1a6cA1 GLY 473 H 0.04 -0.03 -0.35 -0.55 8.43 7.55 1a6cA1 GLY 473 HA2 0.31 0.07 0.51 -0.51 4.01 4.38 1a6cA1 GLY 473 HA3 0.05 -0.01 0.31 -0.51 4.01 3.85 1a6cA1 ALA 474 H -0.02 0.80 -0.52 -0.55 8.40 8.11 1a6cA1 ALA 474 HA 0.20 -0.10 0.55 -0.75 4.34 4.24 1a6cA1 ALA 474 HB3 0.12 0.10 0.08 -0.04 1.41 1.67 1a6cA1 LEU 475 H 0.25 0.01 -0.04 -0.55 8.37 8.04 1a6cA1 LEU 475 HA 0.32 0.16 0.61 -0.75 4.35 4.69 1a6cA1 LEU 475 HB2 0.23 0.01 0.20 -0.04 1.64 2.03 1a6cA1 LEU 475 HB3 0.28 -0.06 0.11 -0.04 1.64 1.93 1a6cA1 LEU 475 HG 0.12 0.08 -0.04 -0.04 1.64 1.76 1a6cA1 LEU 475 HD13 0.08 0.03 0.06 -0.04 0.93 1.06 1a6cA1 LEU 475 HD23 0.17 0.06 0.04 -0.04 0.89 1.11 1a6cA1 GLY 476 H 0.13 0.09 0.11 -0.55 8.43 8.21 1a6cA1 GLY 476 HA2 0.07 -0.13 0.42 -0.51 4.01 3.86 1a6cA1 GLY 476 HA3 0.07 0.17 0.41 -0.51 4.01 4.16 1a6cA1 LYS 477 H 0.02 0.42 -0.01 -0.55 8.42 8.29 1a6cA1 LYS 477 HA -0.01 0.27 0.16 -0.75 4.32 3.98 1a6cA1 LYS 477 HB2 -0.11 -0.13 -0.13 -0.04 1.87 1.46 1a6cA1 LYS 477 HB3 -0.06 0.03 -0.03 -0.04 1.79 1.70 1a6cA1 LYS 477 HG2 -0.10 0.23 -0.18 -0.04 1.46 1.37 1a6cA1 LYS 477 HG3 -0.10 -0.10 -0.16 -0.04 1.46 1.07 1a6cA1 LYS 477 HD2 -0.37 -0.07 -0.17 -0.04 1.69 1.04 1a6cA1 LYS 477 HD3 -0.24 -0.03 -0.12 -0.04 1.68 1.25 1a6cA1 LYS 477 HE2 -0.25 0.16 -0.43 -0.04 2.99 2.43 1a6cA1 LYS 477 HE3 -0.23 -0.11 -0.37 -0.04 2.99 2.24 1a6cA1 GLN 478 H -0.02 0.24 0.22 -0.55 8.47 8.36 1a6cA1 GLN 478 HA -0.11 0.40 1.12 -0.75 4.36 5.02 1a6cA1 GLN 478 HB2 -0.23 -0.15 0.13 -0.04 2.15 1.87 1a6cA1 GLN 478 HB3 -0.30 -0.06 0.07 -0.04 2.02 1.69 1a6cA1 GLN 478 HG2 -0.02 -0.10 -0.01 -0.04 2.40 2.23 1a6cA1 GLN 478 HG3 -0.03 0.05 0.02 -0.04 2.39 2.38 1a6cA1 GLN 478 HE21 0.08 -0.00 -0.14 -0.04 6.97 6.86 1a6cA1 GLN 478 HE22 0.04 -0.08 -0.01 -0.04 7.69 7.60 1a6cA1 ASN 479 H -0.13 0.26 0.28 -0.55 8.53 8.40 1a6cA1 ASN 479 HA -0.05 0.24 0.70 -0.75 4.76 4.89 1a6cA1 ASN 479 HB2 -0.08 0.07 0.12 -0.04 2.88 2.95 1a6cA1 ASN 479 HB3 0.26 -0.05 0.08 -0.04 2.79 3.04 1a6cA1 ASN 479 HD21 -0.11 -0.02 -0.10 -0.04 7.03 6.76 1a6cA1 ASN 479 HD22 -0.53 0.05 -0.11 -0.04 7.74 7.10 1a6cA1 TYR 480 H 0.18 0.04 0.19 -0.55 8.29 8.14 1a6cA1 TYR 480 HA 0.05 0.32 0.81 -0.75 4.56 4.99 1a6cA1 TYR 480 HB2 0.30 -0.19 0.20 -0.04 3.06 3.33 1a6cA1 TYR 480 HB3 0.14 -0.02 0.20 -0.04 2.98 3.25 1a6cA1 TYR 480 HD2 0.01 -0.04 -0.15 -0.04 7.15 6.92 1a6cA1 TYR 480 HE2 -0.01 -0.04 -0.12 -0.04 6.85 6.64 1a6cA1 VAL 481 H 0.13 0.30 -0.02 -0.55 8.24 8.10 1a6cA1 VAL 481 HA 0.10 0.12 0.42 -0.75 4.13 4.02 1a6cA1 VAL 481 HB 0.06 -0.04 0.24 -0.04 2.12 2.34 1a6cA1 VAL 481 HG13 0.03 -0.00 -0.09 -0.04 0.97 0.87 1a6cA1 VAL 481 HG23 0.20 0.01 0.03 -0.04 0.95 1.15 1a6cA1 ARG 482 H 0.07 0.68 0.51 -0.55 8.46 9.18 1a6cA1 ARG 482 HA -0.15 0.02 0.84 -0.75 4.34 4.29 1a6cA1 ARG 482 HB2 0.01 -0.07 0.42 -0.04 1.90 2.22 1a6cA1 ARG 482 HB3 -0.11 -0.02 0.20 -0.04 1.80 1.82 1a6cA1 ARG 482 HG2 0.16 0.46 0.30 -0.04 1.67 2.55 1a6cA1 ARG 482 HG3 0.17 -0.09 0.13 -0.04 1.67 1.83 1a6cA1 ARG 482 HD2 -0.32 -0.02 0.04 -0.04 3.22 2.87 1a6cA1 ARG 482 HD3 -0.19 -0.02 -0.06 -0.04 3.22 2.92 1a6cA1 ILE 483 H -0.05 0.37 -0.09 -0.55 8.25 7.93 1a6cA1 ILE 483 HA -0.01 -0.05 0.27 -0.75 4.18 3.64 1a6cA1 ILE 483 HB -0.03 -0.01 -0.08 -0.04 1.89 1.73 1a6cA1 ILE 483 HG12 -0.00 -0.07 -0.05 -0.04 1.49 1.33 1a6cA1 ILE 483 HG13 -0.03 0.15 -0.08 -0.04 1.21 1.22 1a6cA1 ILE 483 HG23 -0.01 -0.02 -0.03 -0.04 0.93 0.84 1a6cA1 ILE 483 HD13 -0.02 -0.02 -0.15 -0.04 0.88 0.65 1a6cA1 SER 484 H -0.05 0.15 -0.47 -0.55 8.46 7.55 1a6cA1 SER 484 HA 0.01 -0.04 0.43 -0.75 4.49 4.14 1a6cA1 SER 484 HB2 0.02 -0.18 0.14 -0.04 3.95 3.88 1a6cA1 SER 484 HB3 -0.02 -0.03 -0.15 -0.04 3.93 3.69 1a6cA1 ILE 485 H 0.03 0.11 0.04 -0.55 8.25 7.87 1a6cA1 ILE 485 HA 0.01 0.18 0.52 -0.75 4.18 4.14 1a6cA1 ILE 485 HB 0.02 -0.08 0.03 -0.04 1.89 1.82 1a6cA1 ILE 485 HG12 0.04 -0.00 0.13 -0.04 1.49 1.62 1a6cA1 ILE 485 HG13 0.03 -0.00 0.02 -0.04 1.21 1.22 1a6cA1 ILE 485 HG23 0.02 0.01 0.04 -0.04 0.93 0.96 1a6cA1 ILE 485 HD13 0.04 -0.02 -0.02 -0.04 0.88 0.84 1a6cA1 VAL 486 H 0.02 0.73 0.31 -0.55 8.24 8.75 1a6cA1 VAL 486 HA 0.02 -0.04 0.42 -0.75 4.13 3.77 1a6cA1 VAL 486 HB 0.04 -0.08 0.11 -0.04 2.12 2.15 1a6cA1 VAL 486 HG13 0.07 -0.02 -0.02 -0.04 0.97 0.96 1a6cA1 VAL 486 HG23 0.02 0.07 0.28 -0.04 0.95 1.28 1a6cA1 ASN 487 H 0.03 0.12 -0.09 -0.55 8.53 8.05 1a6cA1 ASN 487 HA 0.03 0.14 0.28 -0.75 4.76 4.45 1a6cA1 ASN 487 HB2 0.02 0.01 0.13 -0.04 2.88 3.00 1a6cA1 ASN 487 HB3 0.02 0.08 0.09 -0.04 2.79 2.93 1a6cA1 ASN 487 HD21 0.02 0.03 -0.02 -0.04 7.03 7.01 1a6cA1 ASN 487 HD22 0.01 0.06 0.00 -0.04 7.74 7.78 1a6cA1 ALA 488 H 0.02 0.11 0.02 -0.55 8.40 8.00 1a6cA1 ALA 488 HA 0.02 0.12 0.43 -0.75 4.34 4.16 1a6cA1 ALA 488 HB3 0.02 -0.01 0.15 -0.04 1.41 1.53 1a6cA1 LYS 489 H 0.04 0.81 -0.46 -0.55 8.42 8.26 1a6cA1 LYS 489 HA 0.04 -0.09 1.07 -0.75 4.32 4.59 1a6cA1 LYS 489 HB2 0.05 0.18 0.17 -0.04 1.87 2.23 1a6cA1 LYS 489 HB3 0.07 -0.14 0.14 -0.04 1.79 1.82 1a6cA1 LYS 489 HG2 0.03 -0.22 -0.57 -0.04 1.46 0.67 1a6cA1 LYS 489 HG3 0.04 0.14 0.02 -0.04 1.46 1.63 1a6cA1 LYS 489 HD2 0.04 -0.03 0.03 -0.04 1.69 1.69 1a6cA1 LYS 489 HD3 0.03 -0.08 0.08 -0.04 1.68 1.67 1a6cA1 LYS 489 HE2 0.02 -0.04 -0.02 -0.04 2.99 2.91 1a6cA1 LYS 489 HE3 0.02 0.02 -0.25 -0.04 2.99 2.74 1a6cA1 ASP 490 H 0.05 0.63 0.27 -0.55 8.40 8.81 1a6cA1 ASP 490 HA 0.10 0.31 0.56 -0.75 4.63 4.85 1a6cA1 ASP 490 HB2 0.04 0.07 0.23 -0.04 2.71 3.01 1a6cA1 ASP 490 HB3 0.04 -0.13 0.07 -0.04 2.70 2.64 1a6cA1 ILE 491 H 0.06 0.49 0.19 -0.55 8.25 8.44 1a6cA1 ILE 491 HA 0.03 -0.03 0.18 -0.75 4.18 3.60 1a6cA1 ILE 491 HB 0.03 -0.17 0.09 -0.04 1.89 1.80 1a6cA1 ILE 491 HG12 0.04 0.06 -0.46 -0.04 1.49 1.09 1a6cA1 ILE 491 HG13 0.02 -0.01 -0.16 -0.04 1.21 1.02 1a6cA1 ILE 491 HG23 0.01 -0.01 -0.15 -0.04 0.93 0.74 1a6cA1 ILE 491 HD13 0.01 -0.00 -0.04 -0.04 0.88 0.81 1a6cA1 VAL 492 H 0.03 0.30 -0.10 -0.55 8.24 7.91 1a6cA1 VAL 492 HA -0.00 0.08 0.79 -0.75 4.13 4.24 1a6cA1 VAL 492 HB -0.01 -0.06 0.18 -0.04 2.12 2.18 1a6cA1 VAL 492 HG13 -0.04 0.07 -0.11 -0.04 0.97 0.86 1a6cA1 VAL 492 HG23 -0.01 -0.03 -0.11 -0.04 0.95 0.76 1a6cA1 ALA 493 H -0.01 0.16 -0.02 -0.55 8.40 7.98 1a6cA1 ALA 493 HA 0.12 -0.05 0.55 -0.75 4.34 4.21 1a6cA1 ALA 493 HB3 -0.10 -0.01 0.11 -0.04 1.41 1.37 1a6cA1 LEU 494 H -0.19 -0.01 0.04 -0.55 8.37 7.66 1a6cA1 LEU 494 HA 0.03 0.48 0.08 -0.75 4.35 4.18 1a6cA1 LEU 494 HB2 -0.29 0.11 0.07 -0.04 1.64 1.49 1a6cA1 LEU 494 HB3 -0.14 -0.07 -0.02 -0.04 1.64 1.37 1a6cA1 LEU 494 HG -0.61 -0.06 -0.01 -0.04 1.64 0.92 1a6cA1 LEU 494 HD13 -0.60 -0.01 -0.20 -0.04 0.93 0.08 1a6cA1 LEU 494 HD23 -1.49 -0.00 -0.07 -0.04 0.89 -0.71 1a6cA1 ARG 495 H -0.14 0.26 0.44 -0.55 8.46 8.47 1a6cA1 ARG 495 HA -0.26 0.06 0.73 -0.75 4.34 4.11 1a6cA1 ARG 495 HB2 -0.12 0.10 0.19 -0.04 1.90 2.03 1a6cA1 ARG 495 HB3 -0.15 -0.03 -0.01 -0.04 1.80 1.57 1a6cA1 ARG 495 HG2 -0.11 0.04 0.15 -0.04 1.67 1.71 1a6cA1 ARG 495 HG3 -0.09 -0.00 0.00 -0.04 1.67 1.54 1a6cA1 ARG 495 HD2 -0.11 -0.03 -0.05 -0.04 3.22 2.99 1a6cA1 ARG 495 HD3 -0.13 0.03 0.02 -0.04 3.22 3.10 1a6cA1 VAL 496 H -0.52 0.80 0.29 -0.55 8.24 8.26 1a6cA1 VAL 496 HA -0.25 0.27 0.98 -0.75 4.13 4.38 1a6cA1 VAL 496 HB -1.12 -0.15 0.14 -0.04 2.12 0.95 1a6cA1 VAL 496 HG13 0.02 -0.01 -0.17 -0.04 0.97 0.77 1a6cA1 VAL 496 HG23 -0.87 0.01 -0.30 -0.04 0.95 -0.26 1a6cA1 CYS 497 H -0.09 0.57 0.09 -0.55 8.50 8.52 1a6cA1 CYS 497 HA -0.06 0.12 0.90 -0.75 4.58 4.78 1a6cA1 CYS 497 HB2 -0.09 0.26 0.18 -0.04 2.97 3.28 1a6cA1 CYS 497 HB3 -0.09 -0.03 0.00 -0.04 2.97 2.81 1a6cA1 LEU 498 H -0.02 0.35 0.11 -0.55 8.37 8.27 1a6cA1 LEU 498 HA -0.04 0.25 0.95 -0.75 4.35 4.75 1a6cA1 LEU 498 HB2 -0.23 0.00 -0.13 -0.04 1.64 1.24 1a6cA1 LEU 498 HB3 -0.11 -0.03 -0.09 -0.04 1.64 1.37 1a6cA1 LEU 498 HG -0.17 -0.05 -0.04 -0.04 1.64 1.34 1a6cA1 LEU 498 HD13 -0.27 0.04 -0.06 -0.04 0.93 0.60 1a6cA1 LEU 498 HD23 -1.00 0.01 -0.14 -0.04 0.89 -0.28 1a6cA1 ARG 499 H -0.07 0.45 0.23 -0.55 8.46 8.52 1a6cA1 ARG 499 HA -0.07 0.19 0.78 -0.75 4.34 4.49 1a6cA1 ARG 499 HB2 -0.04 0.18 0.09 -0.04 1.90 2.08 1a6cA1 ARG 499 HB3 -0.07 -0.01 0.05 -0.04 1.80 1.73 1a6cA1 ARG 499 HG2 -0.04 0.16 0.33 -0.04 1.67 2.09 1a6cA1 ARG 499 HG3 -0.03 -0.08 0.15 -0.04 1.67 1.68 1a6cA1 ARG 499 HD2 -0.03 0.02 -0.01 -0.04 3.22 3.15 1a6cA1 ARG 499 HD3 -0.02 -0.06 -0.00 -0.04 3.22 3.09 1a6cA1 PRO 500 HA -0.18 0.01 0.41 -0.51 4.44 4.17 1a6cA1 PRO 500 HB2 -0.45 0.05 0.07 -0.04 2.28 1.91 1a6cA1 PRO 500 HB3 -0.68 -0.00 -0.03 -0.04 2.02 1.27 1a6cA1 PRO 500 HG2 -0.99 0.04 -0.05 -0.04 2.03 0.98 1a6cA1 PRO 500 HG3 -0.57 0.03 -0.12 -0.04 2.03 1.32 1a6cA1 PRO 500 HD2 0.08 0.13 -0.04 -0.04 3.68 3.81 1a6cA1 PRO 500 HD3 -0.00 0.27 -0.06 -0.04 3.65 3.82 1a6cA1 LYS 501 H -0.04 0.39 0.48 -0.55 8.42 8.70 1a6cA1 LYS 501 HA 0.05 0.05 0.45 -0.75 4.32 4.11 1a6cA1 LYS 501 HB2 -0.01 0.38 0.10 -0.04 1.87 2.31 1a6cA1 LYS 501 HB3 0.02 -0.04 -0.00 -0.04 1.79 1.73 1a6cA1 LYS 501 HG2 0.02 -0.01 0.03 -0.04 1.46 1.46 1a6cA1 LYS 501 HG3 -0.00 -0.01 -0.02 -0.04 1.46 1.38 1a6cA1 LYS 501 HD2 -0.00 -0.03 -0.18 -0.04 1.69 1.43 1a6cA1 LYS 501 HD3 0.01 0.00 -0.06 -0.04 1.68 1.60 1a6cA1 LYS 501 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 1a6cA1 LYS 501 HE3 0.00 -0.02 -0.07 -0.04 2.99 2.86 1a6cA1 SER 502 H 0.04 0.08 -0.25 -0.55 8.46 7.78 1a6cA1 SER 502 HA 0.23 -0.02 0.32 -0.75 4.49 4.27 1a6cA1 SER 502 HB2 0.10 0.36 0.56 -0.04 3.95 4.93 1a6cA1 SER 502 HB3 0.08 -0.10 0.08 -0.04 3.93 3.95 1a6cA1 ILE 503 H 0.23 0.09 0.13 -0.55 8.25 8.15 1a6cA1 ILE 503 HA -0.02 0.17 0.85 -0.75 4.18 4.42 1a6cA1 ILE 503 HB -0.24 0.06 -0.15 -0.04 1.89 1.51 1a6cA1 ILE 503 HG12 -0.13 -0.00 -0.28 -0.04 1.49 1.04 1a6cA1 ILE 503 HG13 -0.03 -0.14 -0.05 -0.04 1.21 0.95 1a6cA1 ILE 503 HG23 -0.26 0.01 -0.19 -0.04 0.93 0.45 1a6cA1 ILE 503 HD13 -0.32 0.02 -0.16 -0.04 0.88 0.38 1a6cA1 LYS 504 H -0.11 0.50 0.33 -0.55 8.42 8.59 1a6cA1 LYS 504 HA -0.11 0.21 0.97 -0.75 4.32 4.64 1a6cA1 LYS 504 HB2 -0.10 0.04 0.19 -0.04 1.87 1.96 1a6cA1 LYS 504 HB3 -0.82 0.01 0.14 -0.04 1.79 1.08 1a6cA1 LYS 504 HG2 -0.03 0.01 0.00 -0.04 1.46 1.41 1a6cA1 LYS 504 HG3 0.09 -0.06 -0.32 -0.04 1.46 1.12 1a6cA1 LYS 504 HD2 0.41 0.02 0.00 -0.04 1.69 2.07 1a6cA1 LYS 504 HD3 0.07 0.01 0.02 -0.04 1.68 1.75 1a6cA1 LYS 504 HE2 0.19 -0.03 -0.01 -0.04 2.99 3.09 1a6cA1 LYS 504 HE3 0.10 -0.01 -0.02 -0.04 2.99 3.01 1a6cA1 PHE 505 H -0.09 0.74 0.31 -0.55 8.34 8.74 1a6cA1 PHE 505 HA 0.24 0.34 1.15 -0.75 4.62 5.60 1a6cA1 PHE 505 HB2 0.10 -0.08 -0.08 -0.04 3.15 3.05 1a6cA1 PHE 505 HB3 0.21 0.12 -0.08 -0.04 3.06 3.27 1a6cA1 PHE 505 HD2 0.16 0.10 -0.36 -0.04 7.28 7.14 1a6cA1 PHE 505 HE2 0.15 -0.05 -0.32 -0.04 7.38 7.12 1a6cA1 PHE 505 HZ -0.20 -0.09 -0.20 -0.04 7.32 6.79 1a6cA1 TRP 506 H 0.66 0.87 0.34 -0.55 7.97 9.29 1a6cA1 TRP 506 HA 0.18 -0.07 1.02 -0.75 4.62 5.00 1a6cA1 TRP 506 HB2 0.29 -0.02 0.10 -0.04 3.23 3.56 1a6cA1 TRP 506 HB3 0.11 0.10 -0.01 -0.04 3.23 3.38 1a6cA1 TRP 506 HD1 -0.05 0.16 0.03 -0.04 7.22 7.31 1a6cA1 TRP 506 HE1 -0.07 0.44 -0.35 -0.04 10.20 10.19 1a6cA1 TRP 506 HE3 0.19 0.09 -0.40 -0.04 7.59 7.43 1a6cA1 TRP 506 HZ2 -0.04 0.01 -0.02 -0.04 7.44 7.35 1a6cA1 TRP 506 HZ3 0.17 -0.10 0.04 -0.04 7.13 7.21 1a6cA1 TRP 506 HH2 0.07 -0.02 0.01 -0.04 7.19 7.21 1a6cA1 GLY 507 H 0.26 0.08 -0.01 -0.55 8.43 8.21 1a6cA1 GLY 507 HA2 0.24 0.04 0.27 -0.51 4.01 4.05 1a6cA1 GLY 507 HA3 0.40 0.07 0.56 -0.51 4.01 4.53 1a6cA1 ARG 508 H 0.02 0.37 0.25 -0.55 8.46 8.55 1a6cA1 ARG 508 HA -0.15 0.12 0.73 -0.75 4.34 4.29 1a6cA1 ARG 508 HB2 -0.49 -0.01 0.20 -0.04 1.90 1.56 1a6cA1 ARG 508 HB3 -0.07 0.01 0.37 -0.04 1.80 2.07 1a6cA1 ARG 508 HG2 0.08 0.06 -0.09 -0.04 1.67 1.68 1a6cA1 ARG 508 HG3 0.02 -0.06 0.12 -0.04 1.67 1.70 1a6cA1 ARG 508 HD2 0.02 -0.08 0.15 -0.04 3.22 3.27 1a6cA1 ARG 508 HD3 0.08 0.09 0.12 -0.04 3.22 3.47 1a6cA1 SER 509 H 0.21 0.60 0.45 -0.55 8.46 9.17 1a6cA1 SER 509 HA 0.30 0.08 0.65 -0.75 4.49 4.77 1a6cA1 SER 509 HB2 0.14 -0.06 -0.30 -0.04 3.95 3.70 1a6cA1 SER 509 HB3 0.10 0.15 -0.18 -0.04 3.93 3.96 1a6cA1 ALA 510 H 0.55 0.07 0.26 -0.55 8.40 8.74 1a6cA1 ALA 510 HA 0.18 0.23 1.06 -0.75 4.34 5.05 1a6cA1 ALA 510 HB3 -0.05 -0.01 0.15 -0.04 1.41 1.46 1a6cA1 THR 511 H 0.16 0.33 0.21 -0.55 8.28 8.42 1a6cA1 THR 511 HA 0.20 0.07 0.73 -0.75 4.39 4.63 1a6cA1 THR 511 HB 0.23 0.01 0.01 -0.04 4.32 4.53 1a6cA1 THR 511 HG23 0.26 -0.05 -0.15 -0.04 1.22 1.24 1a6cA1 LEU 512 H 0.18 0.21 0.18 -0.55 8.37 8.40 1a6cA1 LEU 512 HA 0.05 0.27 1.00 -0.75 4.35 4.91 1a6cA1 LEU 512 HB2 0.07 -0.04 0.15 -0.04 1.64 1.77 1a6cA1 LEU 512 HB3 -0.01 0.00 0.11 -0.04 1.64 1.69 1a6cA1 LEU 512 HG 0.05 -0.05 -0.00 -0.04 1.64 1.60 1a6cA1 LEU 512 HD13 0.02 0.00 -0.02 -0.04 0.93 0.89 1a6cA1 LEU 512 HD23 -0.14 0.03 0.03 -0.04 0.89 0.77 1a6cA1 PHE 513 H -0.28 0.40 0.09 -0.55 8.34 8.00 1a6cA1 PHE 513 HA 0.06 0.24 0.63 -0.75 4.62 4.79 1a6cA1 PHE 513 HB2 0.03 0.01 0.01 -0.04 3.15 3.16 1a6cA1 PHE 513 HB3 0.06 0.09 -0.29 -0.04 3.06 2.89 1a6cA1 PHE 513 HD2 -0.04 0.07 -0.17 -0.04 7.28 7.10 1a6cA1 PHE 513 HE2 -0.17 0.01 -0.14 -0.04 7.38 7.05 1a6cA1 PHE 513 HZ -0.02 0.01 -0.11 -0.04 7.32 7.16