============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 63 rings ring int. center anis. iso. TYR 3 0.840 58.237 34.792 -24.391 -99.200 -91.000 HIS 9 0.900 53.209 34.206 -24.139 -99.200 -91.000 PHE 38 1.000 50.041 39.283 -23.271 -99.200 -91.000 TYR 41 0.840 48.226 46.278 -27.752 -99.200 -91.000 PHE 43 1.000 40.063 42.961 -36.375 -99.200 -91.000 HIS 45 0.900 50.427 42.989 -36.720 -99.200 -91.000 HIS 57 0.900 52.099 56.679 -18.543 -99.200 -91.000 PHE 58 1.000 55.313 66.627 -17.736 -99.200 -91.000 HIS 59 0.900 48.844 65.702 -19.743 -99.200 -91.000 TYR 60 0.840 48.808 59.696 -11.936 -99.200 -91.000 TYR 72 0.840 46.599 59.394 -4.982 -99.200 -91.000 TRP 81 1.040 56.836 55.822 1.011 -99.200 -91.000 TRP6 81 1.020 58.619 54.849 -0.186 -99.200 -91.000 TYR 84 0.840 61.713 57.159 -4.282 -99.200 -91.000 TRP 85 1.040 56.290 56.067 -4.336 -99.200 -91.000 TRP6 85 1.020 54.290 56.034 -3.068 -99.200 -91.000 HIS 88 0.900 63.275 56.581 -9.434 -99.200 -91.000 PHE 108 1.000 55.501 68.121 2.811 -99.200 -91.000 PHE 119 1.000 63.984 63.915 6.473 -99.200 -91.000 TYR 126 0.840 55.135 61.178 17.952 -99.200 -91.000 HIS 128 0.900 57.899 54.449 9.539 -99.200 -91.000 TYR 133 0.840 64.515 54.124 0.334 -99.200 -91.000 TYR 148 0.840 73.069 66.822 -2.812 -99.200 -91.000 TYR 159 0.840 64.513 58.045 13.802 -99.200 -91.000 TYR 161 0.840 74.799 54.675 16.637 -99.200 -91.000 PHE 170 1.000 69.559 49.807 11.943 -99.200 -91.000 HIS 173 0.900 56.588 52.912 14.469 -99.200 -91.000 TYR 184 0.840 66.624 49.507 0.464 -99.200 -91.000 PHE 201 1.000 74.141 50.455 8.874 -99.200 -91.000 TRP 207 1.040 67.131 40.394 12.349 -99.200 -91.000 TRP6 207 1.020 65.805 41.369 10.664 -99.200 -91.000 TRP 214 1.040 60.422 26.947 3.303 -99.200 -91.000 TRP6 214 1.020 59.014 26.448 1.488 -99.200 -91.000 HIS 227 0.900 56.400 40.497 -0.577 -99.200 -91.000 TYR 230 0.840 58.764 42.125 3.940 -99.200 -91.000 PHE 232 1.000 65.533 46.716 -4.060 -99.200 -91.000 TRP 255 1.040 61.606 32.875 -3.981 -99.200 -91.000 TRP6 255 1.020 61.408 35.221 -3.921 -99.200 -91.000 PHE 263 1.000 49.047 34.003 -20.896 -99.200 -91.000 PHE 267 1.000 60.494 38.832 -12.455 -99.200 -91.000 TYR 279 0.840 55.629 42.480 -5.769 -99.200 -91.000 PHE 281 1.000 63.893 48.907 -8.137 -99.200 -91.000 TRP 282 1.040 58.856 46.503 -4.607 -99.200 -91.000 TRP6 282 1.020 60.463 47.943 -3.626 -99.200 -91.000 HIS 291 0.900 75.407 40.296 -14.406 -99.200 -91.000 HIS 295 0.900 82.094 41.237 -12.460 -99.200 -91.000 HIS 306 0.900 70.159 40.403 -23.603 -99.200 -91.000 TRP 307 1.040 69.528 43.798 -16.450 -99.200 -91.000 TRP6 307 1.020 71.635 44.265 -15.483 -99.200 -91.000 PHE 309 1.000 64.780 41.256 -15.969 -99.200 -91.000 HIS 310 0.900 61.771 36.640 -22.428 -99.200 -91.000 TYR 317 0.840 52.374 42.567 -16.499 -99.200 -91.000 PHE 339 1.000 50.585 60.462 -8.218 -99.200 -91.000 TYR 340 0.840 53.971 50.629 -4.509 -99.200 -91.000 HIS 341 0.900 50.654 49.480 -7.864 -99.200 -91.000 TYR 344 0.840 58.859 51.169 -6.106 -99.200 -91.000 HIS 354 0.900 68.214 51.977 -19.693 -99.200 -91.000 PHE 355 1.000 74.149 43.179 -18.987 -99.200 -91.000 HIS 362 0.900 72.310 44.323 -25.841 -99.200 -91.000 HIS 377 0.900 72.865 52.345 -7.363 -99.200 -91.000 TYR 380 0.840 72.101 53.832 -2.623 -99.200 -91.000 HIS 393 0.900 76.935 67.993 -0.601 -99.200 -91.000 PHE 394 1.000 74.775 64.597 2.214 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x81B1 PRO 22 HA -0.04 -0.02 0.19 -0.51 4.44 4.06 1x81B1 PRO 22 HB2 -0.11 0.02 0.05 -0.04 2.28 2.20 1x81B1 PRO 22 HB3 -0.12 0.03 0.04 -0.04 2.02 1.94 1x81B1 PRO 22 HG2 -0.06 -0.12 0.01 -0.04 2.03 1.82 1x81B1 PRO 22 HG3 -0.06 0.09 -0.02 -0.04 2.03 2.00 1x81B1 PRO 22 HD2 -0.03 -0.04 -0.02 -0.04 3.68 3.55 1x81B1 PRO 22 HD3 -0.03 0.02 0.02 -0.04 3.65 3.61 1x81B1 LEU 23 H -0.07 0.27 0.06 -0.55 8.37 8.09 1x81B1 LEU 23 HA -0.01 0.15 0.84 -0.75 4.35 4.57 1x81B1 LEU 23 HB2 -0.07 0.06 0.07 -0.04 1.64 1.65 1x81B1 LEU 23 HB3 -0.06 -0.04 0.03 -0.04 1.64 1.52 1x81B1 LEU 23 HG -0.02 -0.01 -0.32 -0.04 1.64 1.25 1x81B1 LEU 23 HD13 0.02 0.01 -0.01 -0.04 0.93 0.91 1x81B1 LEU 23 HD23 0.01 0.06 0.11 -0.04 0.89 1.03 1x81B1 TYR 24 H 0.06 0.18 0.09 -0.55 8.29 8.07 1x81B1 TYR 24 HA -0.19 0.05 0.34 -0.75 4.56 4.01 1x81B1 TYR 24 HB2 -0.09 -0.02 0.09 -0.04 3.06 3.00 1x81B1 TYR 24 HB3 -0.25 -0.04 0.06 -0.04 2.98 2.71 1x81B1 TYR 24 HD2 -0.30 0.00 -0.08 -0.04 7.15 6.73 1x81B1 TYR 24 HE2 -0.19 0.08 -0.05 -0.04 6.85 6.64 1x81B1 SER 25 H -0.19 0.04 -0.14 -0.55 8.46 7.62 1x81B1 SER 25 HA -0.66 0.15 0.37 -0.75 4.49 3.59 1x81B1 SER 25 HB2 -0.58 -0.07 0.01 -0.04 3.95 3.27 1x81B1 SER 25 HB3 -2.21 0.09 0.06 -0.04 3.93 1.83 1x81B1 LEU 26 H -0.22 0.28 -0.51 -0.55 8.37 7.38 1x81B1 LEU 26 HA -0.07 0.30 1.08 -0.75 4.35 4.90 1x81B1 LEU 26 HB2 -0.09 -0.13 0.08 -0.04 1.64 1.46 1x81B1 LEU 26 HB3 -0.03 -0.01 0.12 -0.04 1.64 1.68 1x81B1 LEU 26 HG 0.00 0.08 -0.09 -0.04 1.64 1.59 1x81B1 LEU 26 HD13 -0.20 -0.10 -0.19 -0.04 0.93 0.40 1x81B1 LEU 26 HD23 0.06 -0.02 0.09 -0.04 0.89 0.98 1x81B1 ARG 27 H -0.19 0.31 0.05 -0.55 8.46 8.07 1x81B1 ARG 27 HA -0.06 0.06 0.41 -0.75 4.34 3.99 1x81B1 ARG 27 HB2 -0.18 -0.01 0.06 -0.04 1.90 1.73 1x81B1 ARG 27 HB3 -0.07 -0.08 0.05 -0.04 1.80 1.66 1x81B1 ARG 27 HG2 -0.05 0.02 -0.07 -0.04 1.67 1.53 1x81B1 ARG 27 HG3 -0.12 0.10 -0.14 -0.04 1.67 1.46 1x81B1 ARG 27 HD2 -0.12 0.01 -0.01 -0.04 3.22 3.07 1x81B1 ARG 27 HD3 -0.02 -0.01 -0.04 -0.04 3.22 3.12 1x81B1 PRO 28 HA 0.01 0.15 0.44 -0.51 4.44 4.53 1x81B1 PRO 28 HB2 -0.01 -0.06 0.12 -0.04 2.28 2.30 1x81B1 PRO 28 HB3 0.00 0.04 0.09 -0.04 2.02 2.11 1x81B1 PRO 28 HG2 -0.00 0.02 0.11 -0.04 2.03 2.11 1x81B1 PRO 28 HG3 0.00 0.13 0.13 -0.04 2.03 2.25 1x81B1 PRO 28 HD2 -0.02 0.02 0.22 -0.04 3.68 3.86 1x81B1 PRO 28 HD3 -0.02 0.17 0.27 -0.04 3.65 4.03 1x81B1 GLU 29 H -0.02 0.12 -0.15 -0.55 8.60 8.00 1x81B1 GLU 29 HA -0.01 0.05 0.31 -0.75 4.29 3.89 1x81B1 GLU 29 HB2 -0.04 0.06 -0.09 -0.04 2.09 1.98 1x81B1 GLU 29 HB3 -0.01 0.02 0.07 -0.04 1.99 2.03 1x81B1 GLU 29 HG2 -0.01 0.03 0.01 -0.04 2.34 2.33 1x81B1 GLU 29 HG3 -0.01 -0.01 0.05 -0.04 2.34 2.33 1x81B1 HIS 30 H 0.01 0.43 -0.68 -0.55 8.41 7.63 1x81B1 HIS 30 HA -0.14 0.00 0.30 -0.75 4.63 4.04 1x81B1 HIS 30 HB2 -0.29 -0.01 0.03 -0.04 3.26 2.96 1x81B1 HIS 30 HB3 -0.09 0.14 -0.13 -0.04 3.20 3.08 1x81B1 HIS 30 HD2 -0.15 -0.10 0.09 -0.04 6.97 6.76 1x81B1 HIS 30 HE1 -0.43 0.04 0.07 -0.04 7.75 7.39 1x81B1 ALA 31 H 0.03 0.65 -0.24 -0.55 8.40 8.29 1x81B1 ALA 31 HA -0.07 0.06 0.44 -0.75 4.34 4.01 1x81B1 ALA 31 HB3 -0.02 -0.00 0.08 -0.04 1.41 1.43 1x81B1 ARG 32 H -0.01 0.54 -0.52 -0.55 8.46 7.92 1x81B1 ARG 32 HA -0.05 0.05 0.53 -0.75 4.34 4.12 1x81B1 ARG 32 HB2 -0.00 0.30 0.15 -0.04 1.90 2.31 1x81B1 ARG 32 HB3 -0.01 -0.08 0.17 -0.04 1.80 1.83 1x81B1 ARG 32 HG2 -0.02 -0.03 -0.03 -0.04 1.67 1.55 1x81B1 ARG 32 HG3 -0.01 0.00 0.02 -0.04 1.67 1.64 1x81B1 ARG 32 HD2 -0.01 -0.02 0.03 -0.04 3.22 3.18 1x81B1 ARG 32 HD3 -0.01 -0.04 0.00 -0.04 3.22 3.13 1x81B1 GLU 33 H -0.09 0.53 -0.62 -0.55 8.60 7.88 1x81B1 GLU 33 HA -0.01 0.16 0.83 -0.75 4.29 4.51 1x81B1 GLU 33 HB2 0.10 0.19 0.04 -0.04 2.09 2.38 1x81B1 GLU 33 HB3 0.13 -0.17 -0.11 -0.04 1.99 1.79 1x81B1 GLU 33 HG2 0.12 -0.03 -0.14 -0.04 2.34 2.25 1x81B1 GLU 33 HG3 0.22 0.08 -0.02 -0.04 2.34 2.58 1x81B1 ARG 34 H -0.21 0.21 -0.27 -0.55 8.46 7.64 1x81B1 ARG 34 HA -0.51 0.03 0.57 -0.75 4.34 3.68 1x81B1 ARG 34 HB2 -0.22 0.03 -0.04 -0.04 1.90 1.63 1x81B1 ARG 34 HB3 -0.37 -0.10 0.08 -0.04 1.80 1.37 1x81B1 ARG 34 HG2 -0.34 0.28 0.08 -0.04 1.67 1.65 1x81B1 ARG 34 HG3 -0.30 -0.03 0.05 -0.04 1.67 1.35 1x81B1 ARG 34 HD2 -1.88 -0.06 -0.13 -0.04 3.22 1.11 1x81B1 ARG 34 HD3 -0.86 0.10 -0.04 -0.04 3.22 2.37 1x81B1 LEU 35 H -0.16 0.05 0.11 -0.55 8.37 7.82 1x81B1 LEU 35 HA -0.05 0.07 0.33 -0.75 4.35 3.95 1x81B1 LEU 35 HB2 -0.03 0.01 0.05 -0.04 1.64 1.63 1x81B1 LEU 35 HB3 -0.06 -0.00 0.07 -0.04 1.64 1.61 1x81B1 LEU 35 HG -0.03 -0.09 -0.30 -0.04 1.64 1.18 1x81B1 LEU 35 HD13 -0.02 -0.05 -0.13 -0.04 0.93 0.69 1x81B1 LEU 35 HD23 -0.01 -0.02 -0.06 -0.04 0.89 0.75 1x81B1 GLN 36 H -0.03 0.21 0.09 -0.55 8.47 8.20 1x81B1 GLN 36 HA -0.04 0.19 0.89 -0.75 4.36 4.65 1x81B1 GLN 36 HB2 -0.02 -0.00 0.24 -0.04 2.15 2.33 1x81B1 GLN 36 HB3 -0.02 -0.07 0.09 -0.04 2.02 1.98 1x81B1 GLN 36 HG2 -0.04 0.09 -0.09 -0.04 2.40 2.31 1x81B1 GLN 36 HG3 -0.04 0.09 -0.04 -0.04 2.39 2.37 1x81B1 GLN 36 HE21 -0.01 -0.02 0.01 -0.04 6.97 6.90 1x81B1 GLN 36 HE22 -0.03 0.14 -0.01 -0.04 7.69 7.75 1x81B1 ASP 37 H -0.02 0.24 -0.04 -0.55 8.40 8.03 1x81B1 ASP 37 HA -0.01 0.18 0.47 -0.75 4.63 4.52 1x81B1 ASP 37 HB2 -0.01 0.09 0.01 -0.04 2.71 2.76 1x81B1 ASP 37 HB3 -0.01 0.02 -0.02 -0.04 2.70 2.65 1x81B1 ASP 38 H -0.01 0.10 -0.68 -0.55 8.40 7.26 1x81B1 ASP 38 HA -0.01 0.06 0.23 -0.75 4.63 4.16 1x81B1 ASP 38 HB2 -0.00 0.12 -0.06 -0.04 2.71 2.72 1x81B1 ASP 38 HB3 -0.00 0.02 0.13 -0.04 2.70 2.80 1x81B1 SER 39 H -0.01 -0.06 -0.57 -0.55 8.46 7.27 1x81B1 SER 39 HA -0.01 -0.04 0.17 -0.75 4.49 3.85 1x81B1 SER 39 HB2 -0.01 0.22 -0.10 -0.04 3.95 4.02 1x81B1 SER 39 HB3 -0.01 -0.01 0.16 -0.04 3.93 4.03 1x81B1 VAL 40 H -0.00 0.71 -0.52 -0.55 8.24 7.88 1x81B1 VAL 40 HA -0.00 0.13 0.82 -0.75 4.13 4.32 1x81B1 VAL 40 HB 0.00 0.07 0.13 -0.04 2.12 2.29 1x81B1 VAL 40 HG13 0.00 -0.04 -0.10 -0.04 0.97 0.80 1x81B1 VAL 40 HG23 -0.00 0.05 -0.05 -0.04 0.95 0.91 1x81B1 GLU 41 H -0.00 0.19 -0.02 -0.55 8.60 8.22 1x81B1 GLU 41 HA -0.00 0.02 0.61 -0.75 4.29 4.16 1x81B1 GLU 41 HB2 -0.00 0.04 0.09 -0.04 2.09 2.18 1x81B1 GLU 41 HB3 0.00 -0.00 -0.02 -0.04 1.99 1.93 1x81B1 GLU 41 HG2 -0.00 -0.03 -0.07 -0.04 2.34 2.18 1x81B1 GLU 41 HG3 -0.00 0.00 -0.12 -0.04 2.34 2.18 1x81B1 THR 42 H 0.00 0.11 0.30 -0.55 8.28 8.14 1x81B1 THR 42 HA 0.01 0.25 0.73 -0.75 4.39 4.63 1x81B1 THR 42 HB 0.01 -0.06 0.19 -0.04 4.32 4.42 1x81B1 THR 42 HG23 0.01 0.09 -0.17 -0.04 1.22 1.10 1x81B1 VAL 43 H 0.01 0.25 0.17 -0.55 8.24 8.12 1x81B1 VAL 43 HA 0.01 0.11 0.39 -0.75 4.13 3.89 1x81B1 VAL 43 HB 0.02 0.01 0.10 -0.04 2.12 2.21 1x81B1 VAL 43 HG13 0.02 0.02 -0.01 -0.04 0.97 0.95 1x81B1 VAL 43 HG23 0.01 0.03 0.10 -0.04 0.95 1.05 1x81B1 THR 44 H 0.01 0.11 -0.11 -0.55 8.28 7.75 1x81B1 THR 44 HA 0.01 0.12 0.45 -0.75 4.39 4.22 1x81B1 THR 44 HB 0.01 -0.03 0.07 -0.04 4.32 4.33 1x81B1 THR 44 HG23 0.01 0.03 -0.09 -0.04 1.22 1.13 1x81B1 SER 45 H 0.01 0.06 -0.21 -0.55 8.46 7.77 1x81B1 SER 45 HA -0.00 0.07 0.36 -0.75 4.49 4.17 1x81B1 SER 45 HB2 0.00 0.10 0.13 -0.04 3.95 4.14 1x81B1 SER 45 HB3 0.00 -0.14 0.25 -0.04 3.93 4.01 1x81B1 ILE 46 H 0.00 0.52 -0.07 -0.55 8.25 8.16 1x81B1 ILE 46 HA -0.00 0.04 0.42 -0.75 4.18 3.89 1x81B1 ILE 46 HB 0.01 0.08 0.14 -0.04 1.89 2.08 1x81B1 ILE 46 HG12 0.00 -0.00 0.01 -0.04 1.49 1.46 1x81B1 ILE 46 HG13 0.00 -0.00 0.07 -0.04 1.21 1.24 1x81B1 ILE 46 HG23 0.01 0.00 -0.10 -0.04 0.93 0.79 1x81B1 ILE 46 HD13 0.00 -0.01 -0.14 -0.04 0.88 0.69 1x81B1 GLU 47 H 0.01 0.51 -0.17 -0.55 8.60 8.40 1x81B1 GLU 47 HA 0.01 0.06 0.55 -0.75 4.29 4.16 1x81B1 GLU 47 HB2 0.01 0.08 0.21 -0.04 2.09 2.35 1x81B1 GLU 47 HB3 0.02 -0.06 0.06 -0.04 1.99 1.97 1x81B1 GLU 47 HG2 0.01 0.12 0.11 -0.04 2.34 2.54 1x81B1 GLU 47 HG3 0.02 -0.04 0.04 -0.04 2.34 2.32 1x81B1 GLN 48 H 0.01 0.61 -0.06 -0.55 8.47 8.48 1x81B1 GLN 48 HA 0.01 0.01 0.50 -0.75 4.36 4.12 1x81B1 GLN 48 HB2 0.00 -0.00 0.04 -0.04 2.15 2.15 1x81B1 GLN 48 HB3 0.00 0.07 0.08 -0.04 2.02 2.14 1x81B1 GLN 48 HG2 -0.00 0.01 -0.02 -0.04 2.40 2.35 1x81B1 GLN 48 HG3 0.01 -0.02 -0.08 -0.04 2.39 2.26 1x81B1 GLN 48 HE21 -0.00 -0.10 0.03 -0.04 6.97 6.85 1x81B1 GLN 48 HE22 -0.00 0.03 -0.11 -0.04 7.69 7.57 1x81B1 ALA 49 H 0.00 0.40 -0.39 -0.55 8.40 7.87 1x81B1 ALA 49 HA -0.02 -0.01 0.47 -0.75 4.34 4.03 1x81B1 ALA 49 HB3 -0.01 0.06 0.11 -0.04 1.41 1.53 1x81B1 LYS 50 H 0.01 0.42 -0.09 -0.55 8.42 8.21 1x81B1 LYS 50 HA 0.01 0.03 0.41 -0.75 4.32 4.02 1x81B1 LYS 50 HB2 0.01 0.11 0.16 -0.04 1.87 2.11 1x81B1 LYS 50 HB3 0.01 -0.02 0.04 -0.04 1.79 1.79 1x81B1 LYS 50 HG2 0.01 -0.04 0.07 -0.04 1.46 1.45 1x81B1 LYS 50 HG3 0.01 0.27 0.17 -0.04 1.46 1.87 1x81B1 LYS 50 HD2 0.01 -0.01 0.05 -0.04 1.69 1.70 1x81B1 LYS 50 HD3 0.01 -0.01 0.03 -0.04 1.68 1.67 1x81B1 LYS 50 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.95 1x81B1 LYS 50 HE3 0.01 0.01 -0.07 -0.04 2.99 2.89 1x81B1 VAL 51 H 0.02 0.30 -0.28 -0.55 8.24 7.73 1x81B1 VAL 51 HA 0.02 0.06 0.44 -0.75 4.13 3.90 1x81B1 VAL 51 HB 0.03 0.09 0.20 -0.04 2.12 2.40 1x81B1 VAL 51 HG13 0.03 -0.02 -0.09 -0.04 0.97 0.85 1x81B1 VAL 51 HG23 0.03 0.04 0.09 -0.04 0.95 1.06 1x81B1 GLU 52 H 0.06 0.52 0.02 -0.55 8.60 8.65 1x81B1 GLU 52 HA 0.35 0.01 0.35 -0.75 4.29 4.24 1x81B1 GLU 52 HB2 -0.02 0.05 0.15 -0.04 2.09 2.23 1x81B1 GLU 52 HB3 -0.11 0.03 0.02 -0.04 1.99 1.90 1x81B1 GLU 52 HG2 0.28 -0.06 0.08 -0.04 2.34 2.61 1x81B1 GLU 52 HG3 0.07 0.26 0.19 -0.04 2.34 2.81 1x81B1 GLU 53 H 0.03 0.50 -0.20 -0.55 8.60 8.38 1x81B1 GLU 53 HA 0.03 0.03 0.40 -0.75 4.29 4.00 1x81B1 GLU 53 HB2 -0.00 0.01 0.12 -0.04 2.09 2.18 1x81B1 GLU 53 HB3 0.01 0.11 0.15 -0.04 1.99 2.22 1x81B1 GLU 53 HG2 0.01 -0.02 0.06 -0.04 2.34 2.35 1x81B1 GLU 53 HG3 -0.00 -0.04 0.01 -0.04 2.34 2.27 1x81B1 LYS 54 H 0.02 0.50 -0.13 -0.55 8.42 8.25 1x81B1 LYS 54 HA -0.00 0.01 0.49 -0.75 4.32 4.06 1x81B1 LYS 54 HB2 -0.01 0.03 0.23 -0.04 1.87 2.08 1x81B1 LYS 54 HB3 -0.02 -0.05 0.07 -0.04 1.79 1.75 1x81B1 LYS 54 HG2 0.00 -0.08 0.08 -0.04 1.46 1.42 1x81B1 LYS 54 HG3 0.01 0.45 0.15 -0.04 1.46 2.02 1x81B1 LYS 54 HD2 0.00 0.01 0.02 -0.04 1.69 1.68 1x81B1 LYS 54 HD3 -0.00 -0.02 0.02 -0.04 1.68 1.63 1x81B1 LYS 54 HE2 0.01 0.01 0.00 -0.04 2.99 2.97 1x81B1 LYS 54 HE3 0.01 -0.03 -0.00 -0.04 2.99 2.92 1x81B1 ILE 55 H -0.03 0.66 0.09 -0.55 8.25 8.43 1x81B1 ILE 55 HA -0.27 -0.03 0.33 -0.75 4.18 3.46 1x81B1 ILE 55 HB -0.22 0.09 0.01 -0.04 1.89 1.73 1x81B1 ILE 55 HG12 -0.03 0.32 0.14 -0.04 1.49 1.88 1x81B1 ILE 55 HG13 -0.05 -0.13 -0.02 -0.04 1.21 0.98 1x81B1 ILE 55 HG23 -0.78 -0.01 0.11 -0.04 0.93 0.22 1x81B1 ILE 55 HD13 0.00 -0.02 0.05 -0.04 0.88 0.87 1x81B1 GLN 56 H 0.02 0.20 -1.18 -0.55 8.47 6.97 1x81B1 GLN 56 HA 0.18 0.09 0.56 -0.75 4.36 4.43 1x81B1 GLN 56 HB2 0.21 0.06 0.08 -0.04 2.15 2.46 1x81B1 GLN 56 HB3 0.08 0.18 0.19 -0.04 2.02 2.42 1x81B1 GLN 56 HG2 0.08 -0.06 -0.01 -0.04 2.40 2.36 1x81B1 GLN 56 HG3 0.11 -0.03 -0.17 -0.04 2.39 2.25 1x81B1 GLN 56 HE21 0.35 0.09 0.01 -0.04 6.97 7.38 1x81B1 GLN 56 HE22 0.23 -0.11 0.16 -0.04 7.69 7.93 1x81B1 GLU 57 H 0.00 0.46 0.15 -0.55 8.60 8.67 1x81B1 GLU 57 HA 0.05 0.03 0.42 -0.75 4.29 4.03 1x81B1 GLU 57 HB2 -0.01 0.14 0.24 -0.04 2.09 2.42 1x81B1 GLU 57 HB3 0.02 -0.06 0.04 -0.04 1.99 1.95 1x81B1 GLU 57 HG2 0.03 -0.04 0.07 -0.04 2.34 2.36 1x81B1 GLU 57 HG3 0.02 0.10 0.17 -0.04 2.34 2.59 1x81B1 VAL 58 H -0.11 0.33 -0.24 -0.55 8.24 7.67 1x81B1 VAL 58 HA -0.02 -0.01 0.33 -0.75 4.13 3.68 1x81B1 VAL 58 HB -0.50 0.15 0.10 -0.04 2.12 1.82 1x81B1 VAL 58 HG13 -0.19 -0.03 -0.03 -0.04 0.97 0.69 1x81B1 VAL 58 HG23 -0.15 0.02 0.03 -0.04 0.95 0.81 1x81B1 PHE 59 H -0.30 0.42 -0.14 -0.55 8.34 7.77 1x81B1 PHE 59 HA -0.17 -0.01 0.40 -0.75 4.62 4.08 1x81B1 PHE 59 HB2 0.00 0.10 0.09 -0.04 3.15 3.30 1x81B1 PHE 59 HB3 -0.01 -0.02 -0.04 -0.04 3.06 2.95 1x81B1 PHE 59 HD2 -0.16 -0.05 0.01 -0.04 7.28 7.03 1x81B1 PHE 59 HE2 -0.47 0.00 -0.02 -0.04 7.38 6.86 1x81B1 PHE 59 HZ -0.11 0.17 0.11 -0.04 7.32 7.44 1x81B1 SER 60 H 0.14 0.37 -0.52 -0.55 8.46 7.90 1x81B1 SER 60 HA 0.16 0.10 0.47 -0.75 4.49 4.47 1x81B1 SER 60 HB2 0.10 0.00 0.15 -0.04 3.95 4.16 1x81B1 SER 60 HB3 0.12 -0.10 0.02 -0.04 3.93 3.93 1x81B1 SER 61 H 0.18 0.50 -0.07 -0.55 8.46 8.53 1x81B1 SER 61 HA 0.16 0.04 0.53 -0.75 4.49 4.48 1x81B1 SER 61 HB2 0.13 -0.10 0.03 -0.04 3.95 3.98 1x81B1 SER 61 HB3 0.13 -0.00 0.09 -0.04 3.93 4.10 1x81B1 TYR 62 H 0.48 0.35 -0.25 -0.55 8.29 8.31 1x81B1 TYR 62 HA 0.12 -0.03 0.46 -0.75 4.56 4.35 1x81B1 TYR 62 HB2 0.12 0.24 0.14 -0.04 3.06 3.52 1x81B1 TYR 62 HB3 0.09 -0.07 0.22 -0.04 2.98 3.17 1x81B1 TYR 62 HD2 0.07 -0.08 0.02 -0.04 7.15 7.12 1x81B1 TYR 62 HE2 0.04 -0.03 0.00 -0.04 6.85 6.83 1x81B1 LYS 63 H 0.24 0.53 -1.53 -0.55 8.42 7.11 1x81B1 LYS 63 HA 0.20 0.06 0.52 -0.75 4.32 4.34 1x81B1 LYS 63 HB2 0.16 0.24 -0.01 -0.04 1.87 2.23 1x81B1 LYS 63 HB3 0.11 -0.10 0.27 -0.04 1.79 2.03 1x81B1 LYS 63 HG2 0.09 -0.11 0.10 -0.04 1.46 1.50 1x81B1 LYS 63 HG3 0.12 0.22 0.05 -0.04 1.46 1.81 1x81B1 LYS 63 HD2 0.13 0.02 -0.09 -0.04 1.69 1.71 1x81B1 LYS 63 HD3 0.10 -0.08 0.04 -0.04 1.68 1.70 1x81B1 LYS 63 HE2 0.05 0.05 0.03 -0.04 2.99 3.08 1x81B1 LYS 63 HE3 0.09 -0.03 -0.04 -0.04 2.99 2.97 1x81B1 PHE 64 H 0.20 -0.34 0.23 -0.55 8.34 7.88 1x81B1 PHE 64 HA 0.03 0.10 0.53 -0.75 4.62 4.52 1x81B1 PHE 64 HB2 0.04 0.12 -0.06 -0.04 3.15 3.21 1x81B1 PHE 64 HB3 0.02 -0.01 0.02 -0.04 3.06 3.04 1x81B1 PHE 64 HD2 0.01 0.03 0.12 -0.04 7.28 7.40 1x81B1 PHE 64 HE2 0.00 -0.03 0.06 -0.04 7.38 7.37 1x81B1 PHE 64 HZ 0.00 -0.04 0.05 -0.04 7.32 7.29 1x81B1 ASN 65 H 0.15 -0.09 0.26 -0.55 8.53 8.30 1x81B1 ASN 65 HA -0.09 0.11 0.41 -0.75 4.76 4.45 1x81B1 ASN 65 HB2 0.05 0.03 -0.07 -0.04 2.88 2.85 1x81B1 ASN 65 HB3 0.01 -0.14 0.13 -0.04 2.79 2.75 1x81B1 ASN 65 HD21 0.15 0.02 -0.11 -0.04 7.03 7.05 1x81B1 ASN 65 HD22 0.09 0.00 -0.14 -0.04 7.74 7.65 1x81B1 HIS 66 H -0.04 0.07 -0.02 -0.55 8.41 7.88 1x81B1 HIS 66 HA 0.02 -0.00 0.33 -0.75 4.63 4.22 1x81B1 HIS 66 HB2 0.05 -0.03 0.15 -0.04 3.26 3.39 1x81B1 HIS 66 HB3 0.07 0.21 0.45 -0.04 3.20 3.88 1x81B1 HIS 66 HD2 0.04 0.15 -0.14 -0.04 6.97 6.98 1x81B1 HIS 66 HE1 0.00 -0.02 -0.03 -0.04 7.75 7.66 1x81B1 LEU 67 H 0.03 0.06 0.14 -0.55 8.37 8.05 1x81B1 LEU 67 HA -0.01 0.17 0.68 -0.75 4.35 4.44 1x81B1 LEU 67 HB2 0.00 -0.03 0.10 -0.04 1.64 1.66 1x81B1 LEU 67 HB3 -0.01 0.05 0.04 -0.04 1.64 1.67 1x81B1 LEU 67 HG -0.04 -0.05 0.02 -0.04 1.64 1.54 1x81B1 LEU 67 HD13 -0.00 -0.00 0.10 -0.04 0.93 0.99 1x81B1 LEU 67 HD23 -0.01 0.03 0.02 -0.04 0.89 0.89 1x81B1 VAL 68 H 0.02 0.00 0.01 -0.55 8.24 7.72 1x81B1 VAL 68 HA 0.03 0.21 0.70 -0.75 4.13 4.31 1x81B1 VAL 68 HB 0.01 0.09 0.16 -0.04 2.12 2.34 1x81B1 VAL 68 HG13 0.01 -0.00 -0.06 -0.04 0.97 0.88 1x81B1 VAL 68 HG23 0.01 -0.01 -0.06 -0.04 0.95 0.85 1x81B1 PRO 69 HA 0.04 0.07 0.54 -0.51 4.44 4.58 1x81B1 PRO 69 HB2 0.02 -0.02 0.09 -0.04 2.28 2.33 1x81B1 PRO 69 HB3 0.03 0.08 0.02 -0.04 2.02 2.10 1x81B1 PRO 69 HG2 0.02 0.04 0.09 -0.04 2.03 2.13 1x81B1 PRO 69 HG3 0.02 0.08 0.04 -0.04 2.03 2.14 1x81B1 PRO 69 HD2 0.02 0.08 0.17 -0.04 3.68 3.91 1x81B1 PRO 69 HD3 0.02 0.11 0.18 -0.04 3.65 3.91 1x81B1 ARG 70 H 0.06 0.15 0.15 -0.55 8.46 8.28 1x81B1 ARG 70 HA 0.02 0.24 0.91 -0.75 4.34 4.76 1x81B1 ARG 70 HB2 -0.03 0.03 0.09 -0.04 1.90 1.95 1x81B1 ARG 70 HB3 0.03 -0.09 -0.03 -0.04 1.80 1.67 1x81B1 ARG 70 HG2 0.11 0.06 0.06 -0.04 1.67 1.86 1x81B1 ARG 70 HG3 0.16 0.01 -0.04 -0.04 1.67 1.76 1x81B1 ARG 70 HD2 0.15 -0.18 0.06 -0.04 3.22 3.20 1x81B1 ARG 70 HD3 0.21 0.14 0.06 -0.04 3.22 3.59 1x81B1 LEU 71 H 0.09 0.06 -0.06 -0.55 8.37 7.91 1x81B1 LEU 71 HA 0.18 0.26 0.86 -0.75 4.35 4.90 1x81B1 LEU 71 HB2 0.08 -0.14 0.19 -0.04 1.64 1.73 1x81B1 LEU 71 HB3 0.09 0.06 -0.06 -0.04 1.64 1.70 1x81B1 LEU 71 HG 0.14 -0.04 -0.04 -0.04 1.64 1.65 1x81B1 LEU 71 HD13 0.05 -0.01 -0.06 -0.04 0.93 0.88 1x81B1 LEU 71 HD23 0.21 0.05 -0.11 -0.04 0.89 1.01 1x81B1 VAL 72 H 0.08 0.34 0.02 -0.55 8.24 8.12 1x81B1 VAL 72 HA 0.04 0.09 0.89 -0.75 4.13 4.40 1x81B1 VAL 72 HB 0.02 0.01 -0.05 -0.04 2.12 2.06 1x81B1 VAL 72 HG13 0.01 0.01 -0.17 -0.04 0.97 0.78 1x81B1 VAL 72 HG23 0.02 0.01 -0.29 -0.04 0.95 0.65 1x81B1 LEU 73 H 0.04 0.18 0.10 -0.55 8.37 8.14 1x81B1 LEU 73 HA 0.10 0.14 0.68 -0.75 4.35 4.51 1x81B1 LEU 73 HB2 0.06 0.07 0.04 -0.04 1.64 1.77 1x81B1 LEU 73 HB3 0.05 0.04 0.15 -0.04 1.64 1.84 1x81B1 LEU 73 HG 0.20 -0.11 -0.31 -0.04 1.64 1.38 1x81B1 LEU 73 HD13 0.05 0.01 -0.08 -0.04 0.93 0.87 1x81B1 LEU 73 HD23 0.04 0.05 -0.05 -0.04 0.89 0.88 1x81B1 GLN 74 H 0.01 0.23 0.05 -0.55 8.47 8.22 1x81B1 GLN 74 HA -0.11 0.11 0.36 -0.75 4.36 3.97 1x81B1 GLN 74 HB2 -0.94 0.02 0.13 -0.04 2.15 1.32 1x81B1 GLN 74 HB3 -0.34 -0.11 0.20 -0.04 2.02 1.73 1x81B1 GLN 74 HG2 -0.07 0.10 0.03 -0.04 2.40 2.43 1x81B1 GLN 74 HG3 -0.14 0.08 -0.00 -0.04 2.39 2.29 1x81B1 GLN 74 HE21 -0.02 -0.01 -0.12 -0.04 6.97 6.77 1x81B1 GLN 74 HE22 -0.01 0.22 -0.19 -0.04 7.69 7.67 1x81B1 ARG 75 H -0.00 0.74 -0.02 -0.55 8.46 8.62 1x81B1 ARG 75 HA 0.06 0.07 0.26 -0.75 4.34 3.98 1x81B1 ARG 75 HB2 -0.04 -0.15 0.11 -0.04 1.90 1.79 1x81B1 ARG 75 HB3 -0.05 0.08 -0.04 -0.04 1.80 1.75 1x81B1 ARG 75 HG2 0.01 0.05 0.10 -0.04 1.67 1.79 1x81B1 ARG 75 HG3 -0.02 -0.00 0.08 -0.04 1.67 1.69 1x81B1 ARG 75 HD2 -0.04 0.05 0.05 -0.04 3.22 3.24 1x81B1 ARG 75 HD3 -0.00 -0.08 0.06 -0.04 3.22 3.15 1x81B1 GLU 76 H -0.07 0.07 -0.23 -0.55 8.60 7.83 1x81B1 GLU 76 HA -0.03 0.13 0.57 -0.75 4.29 4.20 1x81B1 GLU 76 HB2 -0.05 0.04 0.08 -0.04 2.09 2.12 1x81B1 GLU 76 HB3 -0.07 -0.04 0.09 -0.04 1.99 1.94 1x81B1 GLU 76 HG2 0.03 0.02 -0.01 -0.04 2.34 2.34 1x81B1 GLU 76 HG3 -0.17 -0.01 -0.10 -0.04 2.34 2.02 1x81B1 LYS 77 H -0.15 0.11 0.04 -0.55 8.42 7.86 1x81B1 LYS 77 HA -0.05 0.03 0.47 -0.75 4.32 4.01 1x81B1 LYS 77 HB2 -0.28 -0.04 0.19 -0.04 1.87 1.70 1x81B1 LYS 77 HB3 -0.12 0.16 -0.10 -0.04 1.79 1.68 1x81B1 LYS 77 HG2 -0.04 -0.14 0.08 -0.04 1.46 1.32 1x81B1 LYS 77 HG3 -0.08 0.05 0.08 -0.04 1.46 1.47 1x81B1 LYS 77 HD2 0.01 -0.07 -0.01 -0.04 1.69 1.58 1x81B1 LYS 77 HD3 0.03 0.22 0.08 -0.04 1.68 1.97 1x81B1 LYS 77 HE2 0.31 -0.06 0.03 -0.04 2.99 3.23 1x81B1 LYS 77 HE3 0.15 -0.04 -0.00 -0.04 2.99 3.05 1x81B1 HIS 78 H -0.26 0.66 -0.17 -0.55 8.41 8.11 1x81B1 HIS 78 HA 0.07 -0.28 0.45 -0.75 4.63 4.11 1x81B1 HIS 78 HB2 0.03 0.19 -0.13 -0.04 3.26 3.32 1x81B1 HIS 78 HB3 0.04 -0.04 0.02 -0.04 3.20 3.18 1x81B1 HIS 78 HD2 -0.01 0.02 -0.35 -0.04 6.97 6.59 1x81B1 HIS 78 HE1 -0.04 0.11 -0.08 -0.04 7.75 7.70 1x81B1 PHE 79 H 0.10 0.26 -0.56 -0.55 8.34 7.58 1x81B1 PHE 79 HA 0.01 -0.00 0.53 -0.75 4.62 4.40 1x81B1 PHE 79 HB2 -0.06 0.20 0.17 -0.04 3.15 3.43 1x81B1 PHE 79 HB3 -0.19 0.05 0.30 -0.04 3.06 3.19 1x81B1 PHE 79 HD2 -0.05 -0.01 0.01 -0.04 7.28 7.19 1x81B1 PHE 79 HE2 0.00 0.01 -0.02 -0.04 7.38 7.33 1x81B1 PHE 79 HZ 0.00 0.00 -0.00 -0.04 7.32 7.28 1x81B1 HIS 80 H -0.34 0.55 0.08 -0.55 8.41 8.15 1x81B1 HIS 80 HA -0.28 0.01 0.34 -0.75 4.63 3.94 1x81B1 HIS 80 HB2 0.01 0.05 0.12 -0.04 3.26 3.40 1x81B1 HIS 80 HB3 -0.04 -0.05 0.05 -0.04 3.20 3.12 1x81B1 HIS 80 HD2 0.01 -0.02 0.01 -0.04 6.97 6.92 1x81B1 HIS 80 HE1 0.02 -0.05 -0.06 -0.04 7.75 7.61 1x81B1 TYR 81 H 0.20 0.41 -0.18 -0.55 8.29 8.18 1x81B1 TYR 81 HA 0.03 -0.04 0.26 -0.75 4.56 4.06 1x81B1 TYR 81 HB2 0.01 0.11 0.06 -0.04 3.06 3.19 1x81B1 TYR 81 HB3 -0.00 0.17 0.11 -0.04 2.98 3.22 1x81B1 TYR 81 HD2 -0.09 -0.01 -0.03 -0.04 7.15 6.98 1x81B1 TYR 81 HE2 -0.31 -0.09 -0.12 -0.04 6.85 6.29 1x81B1 LEU 82 H 0.07 0.48 -0.13 -0.55 8.37 8.25 1x81B1 LEU 82 HA 0.11 -0.08 0.37 -0.75 4.35 4.00 1x81B1 LEU 82 HB2 -0.00 -0.01 0.20 -0.04 1.64 1.79 1x81B1 LEU 82 HB3 0.02 -0.01 0.03 -0.04 1.64 1.64 1x81B1 LEU 82 HG 0.09 0.47 0.16 -0.04 1.64 2.32 1x81B1 LEU 82 HD13 0.06 0.01 -0.15 -0.04 0.93 0.81 1x81B1 LEU 82 HD23 -0.02 -0.06 -0.02 -0.04 0.89 0.74 1x81B1 LYS 83 H -0.29 0.48 0.08 -0.55 8.42 8.13 1x81B1 LYS 83 HA -0.18 -0.05 0.33 -0.75 4.32 3.66 1x81B1 LYS 83 HB2 -1.32 0.07 0.13 -0.04 1.87 0.70 1x81B1 LYS 83 HB3 -0.44 0.05 0.17 -0.04 1.79 1.52 1x81B1 LYS 83 HG2 -0.18 -0.03 -0.10 -0.04 1.46 1.12 1x81B1 LYS 83 HG3 -0.21 -0.03 0.05 -0.04 1.46 1.23 1x81B1 LYS 83 HD2 -0.60 0.01 -0.03 -0.04 1.69 1.02 1x81B1 LYS 83 HD3 -0.23 -0.03 -0.03 -0.04 1.68 1.35 1x81B1 LYS 83 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1x81B1 LYS 83 HE3 0.08 -0.00 -0.00 -0.04 2.99 3.03 1x81B1 ARG 84 H -0.07 0.67 -0.36 -0.55 8.46 8.15 1x81B1 ARG 84 HA -0.06 0.02 0.59 -0.75 4.34 4.14 1x81B1 ARG 84 HB2 -0.01 -0.02 0.06 -0.04 1.90 1.89 1x81B1 ARG 84 HB3 0.05 0.04 0.13 -0.04 1.80 1.98 1x81B1 ARG 84 HG2 -0.00 0.06 -0.14 -0.04 1.67 1.55 1x81B1 ARG 84 HG3 -0.02 -0.04 0.01 -0.04 1.67 1.58 1x81B1 ARG 84 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.14 1x81B1 ARG 84 HD3 0.06 -0.02 -0.04 -0.04 3.22 3.18 1x81B1 GLY 85 H 0.03 0.57 0.26 -0.55 8.43 8.74 1x81B1 GLY 85 HA2 -0.14 0.17 0.42 -0.51 4.01 3.95 1x81B1 GLY 85 HA3 -0.28 -0.07 0.38 -0.51 4.01 3.53 1x81B1 LEU 86 H -0.16 0.48 -0.60 -0.55 8.37 7.54 1x81B1 LEU 86 HA -0.23 0.00 0.34 -0.75 4.35 3.70 1x81B1 LEU 86 HB2 -0.13 -0.06 -0.06 -0.04 1.64 1.35 1x81B1 LEU 86 HB3 -0.11 0.24 -0.05 -0.04 1.64 1.68 1x81B1 LEU 86 HG -0.10 -0.01 -0.09 -0.04 1.64 1.40 1x81B1 LEU 86 HD13 -0.11 -0.02 0.03 -0.04 0.93 0.79 1x81B1 LEU 86 HD23 -0.05 -0.01 -0.07 -0.04 0.89 0.71 1x81B1 ARG 87 H -0.12 0.69 -0.20 -0.55 8.46 8.27 1x81B1 ARG 87 HA -0.12 0.14 0.93 -0.75 4.34 4.53 1x81B1 ARG 87 HB2 -0.08 0.04 0.07 -0.04 1.90 1.89 1x81B1 ARG 87 HB3 -0.07 0.01 0.03 -0.04 1.80 1.72 1x81B1 ARG 87 HG2 -0.05 -0.06 0.02 -0.04 1.67 1.53 1x81B1 ARG 87 HG3 -0.07 -0.03 0.10 -0.04 1.67 1.64 1x81B1 ARG 87 HD2 -0.08 0.13 0.00 -0.04 3.22 3.23 1x81B1 ARG 87 HD3 -0.06 -0.03 -0.01 -0.04 3.22 3.08 1x81B1 GLN 88 H -0.12 0.38 0.04 -0.55 8.47 8.22 1x81B1 GLN 88 HA -0.10 0.03 0.51 -0.75 4.36 4.05 1x81B1 GLN 88 HB2 -0.06 0.18 -0.07 -0.04 2.15 2.16 1x81B1 GLN 88 HB3 -0.05 -0.06 -0.16 -0.04 2.02 1.71 1x81B1 GLN 88 HG2 -0.02 -0.05 -0.44 -0.04 2.40 1.84 1x81B1 GLN 88 HG3 -0.03 0.03 -0.02 -0.04 2.39 2.33 1x81B1 GLN 88 HE21 -0.01 -0.03 -0.08 -0.04 6.97 6.81 1x81B1 GLN 88 HE22 -0.00 -0.05 -0.18 -0.04 7.69 7.41 1x81B1 LEU 89 H -0.06 0.22 0.16 -0.55 8.37 8.14 1x81B1 LEU 89 HA -0.05 0.12 1.01 -0.75 4.35 4.68 1x81B1 LEU 89 HB2 -0.04 0.08 0.08 -0.04 1.64 1.72 1x81B1 LEU 89 HB3 -0.02 -0.14 0.08 -0.04 1.64 1.51 1x81B1 LEU 89 HG -0.26 0.17 -0.15 -0.04 1.64 1.36 1x81B1 LEU 89 HD13 -0.25 -0.02 -0.01 -0.04 0.93 0.61 1x81B1 LEU 89 HD23 -0.57 -0.01 0.08 -0.04 0.89 0.35 1x81B1 THR 90 H 0.12 0.05 0.14 -0.55 8.28 8.05 1x81B1 THR 90 HA 0.07 0.16 0.33 -0.75 4.39 4.19 1x81B1 THR 90 HB 0.09 0.03 0.17 -0.04 4.32 4.57 1x81B1 THR 90 HG23 0.13 0.04 0.09 -0.04 1.22 1.44 1x81B1 ASP 91 H 0.07 0.16 0.12 -0.55 8.40 8.20 1x81B1 ASP 91 HA 0.07 0.23 0.43 -0.75 4.63 4.61 1x81B1 ASP 91 HB2 0.04 0.05 0.10 -0.04 2.71 2.86 1x81B1 ASP 91 HB3 0.04 0.01 0.09 -0.04 2.70 2.80 1x81B1 ALA 92 H 0.13 -0.06 -0.49 -0.55 8.40 7.43 1x81B1 ALA 92 HA 0.03 0.11 0.41 -0.75 4.34 4.13 1x81B1 ALA 92 HB3 0.07 -0.01 0.05 -0.04 1.41 1.47 1x81B1 TYR 93 H 0.43 0.11 -0.16 -0.55 8.29 8.12 1x81B1 TYR 93 HA 0.10 -0.01 0.35 -0.75 4.56 4.24 1x81B1 TYR 93 HB2 0.08 0.13 0.10 -0.04 3.06 3.33 1x81B1 TYR 93 HB3 0.11 -0.00 0.09 -0.04 2.98 3.14 1x81B1 TYR 93 HD2 0.20 -0.03 0.03 -0.04 7.15 7.30 1x81B1 TYR 93 HE2 0.33 -0.08 0.04 -0.04 6.85 7.10 1x81B1 GLU 94 H 0.06 0.79 0.31 -0.55 8.60 9.22 1x81B1 GLU 94 HA 0.08 0.20 0.68 -0.75 4.29 4.50 1x81B1 GLU 94 HB2 0.06 0.37 -0.08 -0.04 2.09 2.40 1x81B1 GLU 94 HB3 0.04 -0.02 0.06 -0.04 1.99 2.03 1x81B1 GLU 94 HG2 0.04 -0.06 0.03 -0.04 2.34 2.30 1x81B1 GLU 94 HG3 0.04 0.00 0.06 -0.04 2.34 2.41 1x81B1 CYS 95 H 0.05 0.13 0.16 -0.55 8.50 8.29 1x81B1 CYS 95 HA 0.05 0.20 0.63 -0.75 4.58 4.71 1x81B1 CYS 95 HB2 0.04 0.03 0.12 -0.04 2.97 3.12 1x81B1 CYS 95 HB3 0.03 0.06 0.10 -0.04 2.97 3.12 1x81B1 LEU 96 H 0.12 0.12 -0.58 -0.55 8.37 7.48 1x81B1 LEU 96 HA 0.15 0.17 0.56 -0.75 4.35 4.47 1x81B1 LEU 96 HB2 0.25 0.12 -0.14 -0.04 1.64 1.83 1x81B1 LEU 96 HB3 0.23 0.03 -0.03 -0.04 1.64 1.83 1x81B1 LEU 96 HG 0.21 -0.08 -0.12 -0.04 1.64 1.61 1x81B1 LEU 96 HD13 0.62 0.00 -0.06 -0.04 0.93 1.45 1x81B1 LEU 96 HD23 0.22 0.03 -0.14 -0.04 0.89 0.97 1x81B1 ASP 97 H 0.08 0.14 -0.93 -0.55 8.40 7.14 1x81B1 ASP 97 HA 0.07 0.08 0.25 -0.75 4.63 4.28 1x81B1 ASP 97 HB2 0.05 0.19 0.15 -0.04 2.71 3.06 1x81B1 ASP 97 HB3 0.05 -0.05 0.02 -0.04 2.70 2.67 1x81B1 ALA 98 H 0.06 0.12 -0.62 -0.55 8.40 7.41 1x81B1 ALA 98 HA 0.03 0.22 0.75 -0.75 4.34 4.59 1x81B1 ALA 98 HB3 0.02 0.01 0.04 -0.04 1.41 1.44 1x81B1 SER 99 H 0.08 0.44 -0.30 -0.55 8.46 8.13 1x81B1 SER 99 HA 0.07 0.05 0.55 -0.75 4.49 4.41 1x81B1 SER 99 HB2 0.19 -0.03 0.04 -0.04 3.95 4.10 1x81B1 SER 99 HB3 0.29 -0.08 0.14 -0.04 3.93 4.24 1x81B1 ARG 100 H 0.08 0.49 0.19 -0.55 8.46 8.67 1x81B1 ARG 100 HA 0.04 -0.05 0.44 -0.75 4.34 4.02 1x81B1 ARG 100 HB2 0.23 0.23 0.24 -0.04 1.90 2.56 1x81B1 ARG 100 HB3 0.10 -0.04 0.03 -0.04 1.80 1.84 1x81B1 ARG 100 HG2 0.03 -0.07 0.00 -0.04 1.67 1.59 1x81B1 ARG 100 HG3 0.08 0.02 0.06 -0.04 1.67 1.79 1x81B1 ARG 100 HD2 0.06 -0.01 0.05 -0.04 3.22 3.28 1x81B1 ARG 100 HD3 0.18 0.05 0.10 -0.04 3.22 3.50 1x81B1 PRO 101 HA -0.04 0.09 0.33 -0.51 4.44 4.31 1x81B1 PRO 101 HB2 -0.35 -0.10 0.04 -0.04 2.28 1.83 1x81B1 PRO 101 HB3 -0.27 0.04 0.03 -0.04 2.02 1.78 1x81B1 PRO 101 HG2 -0.10 0.24 -0.05 -0.04 2.03 2.09 1x81B1 PRO 101 HG3 -0.06 0.03 -0.06 -0.04 2.03 1.90 1x81B1 PRO 101 HD2 -0.08 -0.08 -0.15 -0.04 3.68 3.33 1x81B1 PRO 101 HD3 0.03 0.66 0.09 -0.04 3.65 4.39 1x81B1 TRP 102 H -0.20 0.27 -0.36 -0.55 7.97 7.14 1x81B1 TRP 102 HA -0.56 -0.01 0.34 -0.75 4.62 3.64 1x81B1 TRP 102 HB2 -0.66 0.35 0.14 -0.04 3.23 3.02 1x81B1 TRP 102 HB3 -2.56 -0.07 -0.09 -0.04 3.23 0.47 1x81B1 TRP 102 HD1 -0.11 0.08 0.02 -0.04 7.22 7.16 1x81B1 TRP 102 HE1 0.07 -0.05 -0.09 -0.04 10.20 10.09 1x81B1 TRP 102 HE3 -0.62 -0.08 0.04 -0.04 7.59 6.89 1x81B1 TRP 102 HZ2 0.28 -0.03 -0.04 -0.04 7.44 7.62 1x81B1 TRP 102 HZ3 0.30 0.06 -0.06 -0.04 7.13 7.39 1x81B1 TRP 102 HH2 0.64 0.04 -0.07 -0.04 7.19 7.75 1x81B1 LEU 103 H -0.14 0.30 -0.15 -0.55 8.37 7.84 1x81B1 LEU 103 HA 0.09 -0.11 0.33 -0.75 4.35 3.91 1x81B1 LEU 103 HB2 -0.08 0.25 0.15 -0.04 1.64 1.93 1x81B1 LEU 103 HB3 -0.17 0.02 0.01 -0.04 1.64 1.46 1x81B1 LEU 103 HG 0.08 0.03 0.03 -0.04 1.64 1.73 1x81B1 LEU 103 HD13 0.05 -0.01 -0.04 -0.04 0.93 0.89 1x81B1 LEU 103 HD23 0.29 -0.04 -0.03 -0.04 0.89 1.07 1x81B1 CYS 104 H -0.10 0.48 -0.47 -0.55 8.50 7.86 1x81B1 CYS 104 HA -0.09 0.07 0.51 -0.75 4.58 4.31 1x81B1 CYS 104 HB2 -0.07 0.21 0.16 -0.04 2.97 3.23 1x81B1 CYS 104 HB3 -0.05 -0.06 0.00 -0.04 2.97 2.83 1x81B1 TYR 105 H -0.04 0.40 0.06 -0.55 8.29 8.16 1x81B1 TYR 105 HA -0.07 0.07 0.57 -0.75 4.56 4.37 1x81B1 TYR 105 HB2 -0.28 0.11 0.11 -0.04 3.06 2.96 1x81B1 TYR 105 HB3 -0.21 -0.04 0.24 -0.04 2.98 2.92 1x81B1 TYR 105 HD2 0.16 -0.04 -0.09 -0.04 7.15 7.14 1x81B1 TYR 105 HE2 0.11 0.01 -0.08 -0.04 6.85 6.85 1x81B1 TRP 106 H 0.06 0.66 0.13 -0.55 7.97 8.26 1x81B1 TRP 106 HA -0.23 -0.01 0.33 -0.75 4.62 3.95 1x81B1 TRP 106 HB2 0.13 0.00 0.00 -0.04 3.23 3.33 1x81B1 TRP 106 HB3 0.09 0.20 0.06 -0.04 3.23 3.54 1x81B1 TRP 106 HD1 0.31 0.01 0.01 -0.04 7.22 7.51 1x81B1 TRP 106 HE1 0.18 -0.02 -0.01 -0.04 10.20 10.30 1x81B1 TRP 106 HE3 0.24 0.04 -0.26 -0.04 7.59 7.57 1x81B1 TRP 106 HZ2 -0.79 -0.01 -0.04 -0.04 7.44 6.56 1x81B1 TRP 106 HZ3 0.24 -0.01 -0.13 -0.04 7.13 7.18 1x81B1 TRP 106 HH2 -0.10 0.01 -0.07 -0.04 7.19 6.99 1x81B1 ILE 107 H 0.11 0.33 -0.49 -0.55 8.25 7.66 1x81B1 ILE 107 HA 0.07 0.01 0.55 -0.75 4.18 4.07 1x81B1 ILE 107 HB -0.08 0.20 0.12 -0.04 1.89 2.09 1x81B1 ILE 107 HG12 0.05 -0.12 -0.04 -0.04 1.49 1.34 1x81B1 ILE 107 HG13 -0.03 -0.03 0.02 -0.04 1.21 1.14 1x81B1 ILE 107 HG23 -0.07 -0.02 -0.14 -0.04 0.93 0.66 1x81B1 ILE 107 HD13 -0.84 0.01 -0.13 -0.04 0.88 -0.12 1x81B1 LEU 108 H -0.05 0.55 -0.05 -0.55 8.37 8.27 1x81B1 LEU 108 HA -0.04 0.03 0.43 -0.75 4.35 4.01 1x81B1 LEU 108 HB2 -0.06 0.10 0.23 -0.04 1.64 1.87 1x81B1 LEU 108 HB3 -0.04 -0.06 0.06 -0.04 1.64 1.56 1x81B1 LEU 108 HG -0.05 0.10 0.16 -0.04 1.64 1.80 1x81B1 LEU 108 HD13 -0.05 -0.02 0.03 -0.04 0.93 0.85 1x81B1 LEU 108 HD23 -0.04 -0.02 -0.02 -0.04 0.89 0.77 1x81B1 HIS 109 H -0.14 0.68 -0.21 -0.55 8.41 8.20 1x81B1 HIS 109 HA -0.16 0.04 0.63 -0.75 4.63 4.38 1x81B1 HIS 109 HB2 -0.61 0.02 0.07 -0.04 3.26 2.69 1x81B1 HIS 109 HB3 -0.57 0.02 0.04 -0.04 3.20 2.65 1x81B1 HIS 109 HD2 -0.40 -0.07 -0.14 -0.04 6.97 6.32 1x81B1 HIS 109 HE1 -0.06 -0.18 -0.42 -0.04 7.75 7.05 1x81B1 SER 110 H -0.09 0.46 -0.18 -0.55 8.46 8.11 1x81B1 SER 110 HA -0.23 0.02 0.54 -0.75 4.49 4.06 1x81B1 SER 110 HB2 -0.02 0.06 0.19 -0.04 3.95 4.14 1x81B1 SER 110 HB3 -0.07 -0.07 0.05 -0.04 3.93 3.81 1x81B1 LEU 111 H -0.05 0.56 -0.15 -0.55 8.37 8.18 1x81B1 LEU 111 HA 0.04 0.01 0.37 -0.75 4.35 4.02 1x81B1 LEU 111 HB2 -0.01 0.08 0.08 -0.04 1.64 1.74 1x81B1 LEU 111 HB3 0.05 0.06 -0.04 -0.04 1.64 1.68 1x81B1 LEU 111 HG 0.01 0.23 -0.01 -0.04 1.64 1.83 1x81B1 LEU 111 HD13 0.02 -0.00 -0.11 -0.04 0.93 0.79 1x81B1 LEU 111 HD23 0.14 -0.03 -0.03 -0.04 0.89 0.92 1x81B1 GLU 112 H -0.10 0.30 -0.37 -0.55 8.60 7.88 1x81B1 GLU 112 HA -0.06 0.03 0.38 -0.75 4.29 3.89 1x81B1 GLU 112 HB2 -0.07 0.27 0.27 -0.04 2.09 2.52 1x81B1 GLU 112 HB3 -0.23 0.12 0.26 -0.04 1.99 2.10 1x81B1 GLU 112 HG2 -0.07 0.02 -0.11 -0.04 2.34 2.14 1x81B1 GLU 112 HG3 -0.03 0.00 0.06 -0.04 2.34 2.33 1x81B1 LEU 113 H -0.31 0.60 -0.04 -0.55 8.37 8.07 1x81B1 LEU 113 HA -0.15 0.04 0.41 -0.75 4.35 3.90 1x81B1 LEU 113 HB2 -0.25 0.01 0.18 -0.04 1.64 1.54 1x81B1 LEU 113 HB3 -0.17 -0.03 0.02 -0.04 1.64 1.42 1x81B1 LEU 113 HG -0.74 0.05 0.02 -0.04 1.64 0.93 1x81B1 LEU 113 HD13 -0.28 0.02 -0.31 -0.04 0.93 0.32 1x81B1 LEU 113 HD23 -0.16 -0.01 -0.06 -0.04 0.89 0.61 1x81B1 LEU 114 H -0.10 0.52 -0.13 -0.55 8.37 8.11 1x81B1 LEU 114 HA -0.04 -0.03 0.30 -0.75 4.35 3.82 1x81B1 LEU 114 HB2 -0.00 0.11 0.10 -0.04 1.64 1.81 1x81B1 LEU 114 HB3 -0.01 -0.05 0.02 -0.04 1.64 1.56 1x81B1 LEU 114 HG -0.05 -0.01 0.06 -0.04 1.64 1.60 1x81B1 LEU 114 HD13 0.07 -0.02 -0.11 -0.04 0.93 0.83 1x81B1 LEU 114 HD23 0.04 -0.03 -0.02 -0.04 0.89 0.84 1x81B1 ASP 115 H -0.06 0.25 -1.04 -0.55 8.40 7.01 1x81B1 ASP 115 HA -0.05 0.06 0.33 -0.75 4.63 4.22 1x81B1 ASP 115 HB2 -0.04 0.08 -0.15 -0.04 2.71 2.56 1x81B1 ASP 115 HB3 -0.06 0.09 0.32 -0.04 2.70 3.01 1x81B1 GLU 116 H -0.04 0.58 0.05 -0.55 8.60 8.64 1x81B1 GLU 116 HA -0.13 0.14 0.84 -0.75 4.29 4.38 1x81B1 GLU 116 HB2 0.07 -0.08 0.05 -0.04 2.09 2.09 1x81B1 GLU 116 HB3 -0.02 -0.00 0.01 -0.04 1.99 1.93 1x81B1 GLU 116 HG2 -0.09 0.05 -0.37 -0.04 2.34 1.89 1x81B1 GLU 116 HG3 0.02 -0.10 -0.06 -0.04 2.34 2.17 1x81B1 PRO 117 HA -0.01 0.08 0.43 -0.51 4.44 4.42 1x81B1 PRO 117 HB2 -0.01 -0.01 -0.07 -0.04 2.28 2.15 1x81B1 PRO 117 HB3 -0.02 0.04 0.05 -0.04 2.02 2.05 1x81B1 PRO 117 HG2 -0.00 -0.02 -0.01 -0.04 2.03 1.95 1x81B1 PRO 117 HG3 -0.02 0.01 0.03 -0.04 2.03 2.00 1x81B1 PRO 117 HD2 -0.08 0.08 0.22 -0.04 3.68 3.85 1x81B1 PRO 117 HD3 -0.05 0.18 0.10 -0.04 3.65 3.84 1x81B1 ILE 118 H -0.01 0.16 0.11 -0.55 8.25 7.96 1x81B1 ILE 118 HA 0.02 0.21 0.75 -0.75 4.18 4.41 1x81B1 ILE 118 HB -0.02 -0.02 0.10 -0.04 1.89 1.90 1x81B1 ILE 118 HG12 -0.03 -0.01 -0.03 -0.04 1.49 1.38 1x81B1 ILE 118 HG13 -0.00 0.04 -0.06 -0.04 1.21 1.14 1x81B1 ILE 118 HG23 -0.02 0.00 -0.20 -0.04 0.93 0.67 1x81B1 ILE 118 HD13 -0.01 0.01 -0.12 -0.04 0.88 0.71 1x81B1 PRO 119 HA -0.00 0.06 0.42 -0.51 4.44 4.41 1x81B1 PRO 119 HB2 -0.00 -0.19 0.20 -0.04 2.28 2.24 1x81B1 PRO 119 HB3 0.00 0.06 0.13 -0.04 2.02 2.17 1x81B1 PRO 119 HG2 0.03 0.08 0.09 -0.04 2.03 2.19 1x81B1 PRO 119 HG3 0.03 0.10 0.05 -0.04 2.03 2.17 1x81B1 PRO 119 HD2 0.01 0.04 0.19 -0.04 3.68 3.88 1x81B1 PRO 119 HD3 0.04 0.39 0.24 -0.04 3.65 4.28 1x81B1 GLN 120 H -0.01 0.19 0.23 -0.55 8.47 8.33 1x81B1 GLN 120 HA -0.02 0.12 0.35 -0.75 4.36 4.05 1x81B1 GLN 120 HB2 -0.01 -0.01 0.07 -0.04 2.15 2.15 1x81B1 GLN 120 HB3 -0.02 0.01 0.15 -0.04 2.02 2.12 1x81B1 GLN 120 HG2 -0.02 0.11 0.14 -0.04 2.40 2.59 1x81B1 GLN 120 HG3 -0.01 -0.03 0.15 -0.04 2.39 2.45 1x81B1 GLN 120 HE21 -0.02 0.01 0.04 -0.04 6.97 6.96 1x81B1 GLN 120 HE22 -0.02 0.05 0.05 -0.04 7.69 7.73 1x81B1 ILE 121 H -0.01 -0.06 -0.84 -0.55 8.25 6.79 1x81B1 ILE 121 HA -0.01 0.10 0.53 -0.75 4.18 4.05 1x81B1 ILE 121 HB -0.01 -0.03 0.07 -0.04 1.89 1.88 1x81B1 ILE 121 HG12 -0.01 0.05 -0.01 -0.04 1.49 1.47 1x81B1 ILE 121 HG13 -0.01 -0.10 -0.05 -0.04 1.21 1.01 1x81B1 ILE 121 HG23 -0.01 0.02 -0.12 -0.04 0.93 0.77 1x81B1 ILE 121 HD13 -0.00 0.02 -0.00 -0.04 0.88 0.85 1x81B1 VAL 122 H -0.01 0.12 0.03 -0.55 8.24 7.83 1x81B1 VAL 122 HA -0.03 0.04 0.32 -0.75 4.13 3.70 1x81B1 VAL 122 HB -0.02 0.05 -0.01 -0.04 2.12 2.10 1x81B1 VAL 122 HG13 -0.04 0.01 -0.05 -0.04 0.97 0.86 1x81B1 VAL 122 HG23 -0.01 -0.02 0.12 -0.04 0.95 0.99 1x81B1 ALA 123 H -0.03 0.40 -0.44 -0.55 8.40 7.79 1x81B1 ALA 123 HA -0.04 0.07 0.38 -0.75 4.34 3.99 1x81B1 ALA 123 HB3 -0.05 0.04 0.01 -0.04 1.41 1.37 1x81B1 THR 124 H -0.02 0.39 -0.12 -0.55 8.28 7.98 1x81B1 THR 124 HA -0.02 -0.02 0.31 -0.75 4.39 3.91 1x81B1 THR 124 HB -0.01 0.09 0.12 -0.04 4.32 4.48 1x81B1 THR 124 HG23 -0.01 -0.01 -0.07 -0.04 1.22 1.09 1x81B1 ASP 125 H -0.01 0.51 -0.20 -0.55 8.40 8.14 1x81B1 ASP 125 HA 0.00 0.00 0.38 -0.75 4.63 4.27 1x81B1 ASP 125 HB2 -0.03 0.18 0.13 -0.04 2.71 2.95 1x81B1 ASP 125 HB3 -0.02 -0.01 0.04 -0.04 2.70 2.66 1x81B1 VAL 126 H -0.01 0.59 -0.19 -0.55 8.24 8.07 1x81B1 VAL 126 HA 0.04 -0.01 0.46 -0.75 4.13 3.87 1x81B1 VAL 126 HB -0.03 0.11 0.21 -0.04 2.12 2.37 1x81B1 VAL 126 HG13 -0.01 -0.03 -0.13 -0.04 0.97 0.76 1x81B1 VAL 126 HG23 -0.05 0.07 0.05 -0.04 0.95 0.98 1x81B1 CYS 127 H -0.01 0.76 0.05 -0.55 8.50 8.75 1x81B1 CYS 127 HA -0.01 -0.02 0.42 -0.75 4.58 4.22 1x81B1 CYS 127 HB2 -0.01 0.07 0.08 -0.04 2.97 3.07 1x81B1 CYS 127 HB3 -0.01 0.04 -0.07 -0.04 2.97 2.90 1x81B1 GLN 128 H 0.03 0.64 -0.32 -0.55 8.47 8.27 1x81B1 GLN 128 HA 0.02 0.01 0.35 -0.75 4.36 3.99 1x81B1 GLN 128 HB2 0.04 0.19 0.17 -0.04 2.15 2.51 1x81B1 GLN 128 HB3 0.04 -0.08 0.03 -0.04 2.02 1.97 1x81B1 GLN 128 HG2 0.01 -0.06 -0.01 -0.04 2.40 2.30 1x81B1 GLN 128 HG3 0.01 0.30 0.01 -0.04 2.39 2.67 1x81B1 GLN 128 HE21 0.01 -0.04 -0.03 -0.04 6.97 6.86 1x81B1 GLN 128 HE22 0.01 0.00 -0.03 -0.04 7.69 7.63 1x81B1 PHE 129 H 0.16 0.36 -0.21 -0.55 8.34 8.10 1x81B1 PHE 129 HA -0.02 0.05 0.47 -0.75 4.62 4.37 1x81B1 PHE 129 HB2 -0.04 0.07 0.12 -0.04 3.15 3.26 1x81B1 PHE 129 HB3 -0.04 0.05 0.19 -0.04 3.06 3.21 1x81B1 PHE 129 HD2 -0.04 0.01 -0.04 -0.04 7.28 7.16 1x81B1 PHE 129 HE2 -0.04 -0.03 -0.08 -0.04 7.38 7.19 1x81B1 PHE 129 HZ -0.03 -0.01 0.03 -0.04 7.32 7.27 1x81B1 LEU 130 H 0.08 0.52 0.03 -0.55 8.37 8.45 1x81B1 LEU 130 HA -0.19 -0.05 0.34 -0.75 4.35 3.70 1x81B1 LEU 130 HB2 -0.01 0.15 0.06 -0.04 1.64 1.80 1x81B1 LEU 130 HB3 -0.12 -0.09 0.01 -0.04 1.64 1.40 1x81B1 LEU 130 HG 0.06 0.08 0.09 -0.04 1.64 1.83 1x81B1 LEU 130 HD13 -0.10 0.00 -0.09 -0.04 0.93 0.69 1x81B1 LEU 130 HD23 -0.16 -0.04 0.00 -0.04 0.89 0.66 1x81B1 GLU 131 H -0.00 0.35 -0.66 -0.55 8.60 7.74 1x81B1 GLU 131 HA 0.03 0.01 0.33 -0.75 4.29 3.91 1x81B1 GLU 131 HB2 0.02 0.21 0.13 -0.04 2.09 2.40 1x81B1 GLU 131 HB3 -0.01 0.32 0.10 -0.04 1.99 2.36 1x81B1 GLU 131 HG2 -0.00 -0.06 -0.02 -0.04 2.34 2.22 1x81B1 GLU 131 HG3 -0.02 -0.02 -0.11 -0.04 2.34 2.15 1x81B1 LEU 132 H -0.13 0.50 -0.19 -0.55 8.37 8.00 1x81B1 LEU 132 HA -0.09 0.05 0.47 -0.75 4.35 4.03 1x81B1 LEU 132 HB2 -0.26 0.06 0.08 -0.04 1.64 1.48 1x81B1 LEU 132 HB3 -0.09 -0.12 0.10 -0.04 1.64 1.48 1x81B1 LEU 132 HG -0.03 0.38 0.23 -0.04 1.64 2.18 1x81B1 LEU 132 HD13 0.09 -0.05 0.03 -0.04 0.93 0.97 1x81B1 LEU 132 HD23 -0.01 -0.03 0.01 -0.04 0.89 0.81 1x81B1 CYS 133 H -0.24 0.29 -0.29 -0.55 8.50 7.71 1x81B1 CYS 133 HA -0.17 0.02 0.46 -0.75 4.58 4.14 1x81B1 CYS 133 HB2 0.01 0.10 0.10 -0.04 2.97 3.14 1x81B1 CYS 133 HB3 -0.07 -0.14 -0.04 -0.04 2.97 2.67 1x81B1 GLN 134 H -0.08 0.49 -0.04 -0.55 8.47 8.29 1x81B1 GLN 134 HA -0.72 -0.04 0.44 -0.75 4.36 3.29 1x81B1 GLN 134 HB2 -0.58 -0.06 0.06 -0.04 2.15 1.54 1x81B1 GLN 134 HB3 -0.22 0.23 0.12 -0.04 2.02 2.11 1x81B1 GLN 134 HG2 -0.29 0.02 -0.25 -0.04 2.40 1.84 1x81B1 GLN 134 HG3 -0.69 -0.00 -0.06 -0.04 2.39 1.60 1x81B1 GLN 134 HE21 -0.01 0.65 0.22 -0.04 6.97 7.79 1x81B1 GLN 134 HE22 -0.09 0.04 0.05 -0.04 7.69 7.64 1x81B1 SER 135 H -0.39 0.50 0.24 -0.55 8.46 8.26 1x81B1 SER 135 HA -0.14 0.17 0.56 -0.75 4.49 4.32 1x81B1 SER 135 HB2 -0.17 0.02 0.09 -0.04 3.95 3.85 1x81B1 SER 135 HB3 -0.31 0.36 0.06 -0.04 3.93 4.00 1x81B1 PRO 136 HA -0.08 0.09 0.41 -0.51 4.44 4.35 1x81B1 PRO 136 HB2 -0.04 -0.01 0.15 -0.04 2.28 2.35 1x81B1 PRO 136 HB3 -0.05 0.06 0.15 -0.04 2.02 2.14 1x81B1 PRO 136 HG2 -0.04 0.01 -0.05 -0.04 2.03 1.92 1x81B1 PRO 136 HG3 -0.03 0.02 0.06 -0.04 2.03 2.05 1x81B1 PRO 136 HD2 -0.07 0.08 0.24 -0.04 3.68 3.89 1x81B1 PRO 136 HD3 -0.07 0.23 0.22 -0.04 3.65 3.99 1x81B1 ASP 137 H -0.12 0.04 -1.19 -0.55 8.40 6.58 1x81B1 ASP 137 HA -0.03 0.13 0.79 -0.75 4.63 4.76 1x81B1 ASP 137 HB2 -0.05 0.03 -0.04 -0.04 2.71 2.61 1x81B1 ASP 137 HB3 0.01 -0.02 0.15 -0.04 2.70 2.79 1x81B1 GLY 138 H -0.17 0.61 0.03 -0.55 8.43 8.36 1x81B1 GLY 138 HA2 -0.17 -0.09 0.16 -0.51 4.01 3.39 1x81B1 GLY 138 HA3 -0.05 0.54 0.63 -0.51 4.01 4.62 1x81B1 GLY 139 H -0.20 0.04 0.07 -0.55 8.43 7.79 1x81B1 GLY 139 HA2 -0.02 -0.02 0.36 -0.51 4.01 3.82 1x81B1 GLY 139 HA3 -0.56 0.12 0.43 -0.51 4.01 3.49 1x81B1 PHE 140 H 0.17 0.12 0.16 -0.55 8.34 8.25 1x81B1 PHE 140 HA -0.14 0.23 0.81 -0.75 4.62 4.77 1x81B1 PHE 140 HB2 -0.13 -0.08 -0.24 -0.04 3.15 2.65 1x81B1 PHE 140 HB3 -0.15 0.11 -0.08 -0.04 3.06 2.90 1x81B1 PHE 140 HD2 -0.12 -0.02 -0.01 -0.04 7.28 7.10 1x81B1 PHE 140 HE2 -0.08 0.06 -0.14 -0.04 7.38 7.18 1x81B1 PHE 140 HZ -0.05 0.02 -0.17 -0.04 7.32 7.08 1x81B1 GLY 141 H -0.02 0.22 -0.08 -0.55 8.43 7.99 1x81B1 GLY 141 HA2 0.02 0.21 0.72 -0.51 4.01 4.45 1x81B1 GLY 141 HA3 -0.03 0.23 0.20 -0.51 4.01 3.90 1x81B1 GLY 142 H -0.02 0.21 0.07 -0.55 8.43 8.14 1x81B1 GLY 142 HA2 -0.03 -0.05 0.21 -0.51 4.01 3.63 1x81B1 GLY 142 HA3 -0.01 0.06 0.07 -0.51 4.01 3.62 1x81B1 GLY 143 H -0.04 0.24 -0.31 -0.55 8.43 7.78 1x81B1 GLY 143 HA2 0.00 0.06 0.34 -0.51 4.01 3.91 1x81B1 GLY 143 HA3 0.08 0.12 0.27 -0.51 4.01 3.96 1x81B1 PRO 144 HA -0.14 0.19 0.18 -0.51 4.44 4.16 1x81B1 PRO 144 HB2 0.01 -0.00 0.06 -0.04 2.28 2.30 1x81B1 PRO 144 HB3 -0.04 0.07 0.02 -0.04 2.02 2.03 1x81B1 PRO 144 HG2 0.24 0.03 0.05 -0.04 2.03 2.31 1x81B1 PRO 144 HG3 -0.22 0.07 -0.00 -0.04 2.03 1.83 1x81B1 PRO 144 HD2 0.12 0.11 0.13 -0.04 3.68 4.00 1x81B1 PRO 144 HD3 0.29 0.07 0.17 -0.04 3.65 4.14 1x81B1 GLY 145 H -0.09 0.36 0.26 -0.55 8.43 8.42 1x81B1 GLY 145 HA2 -0.07 0.03 0.35 -0.51 4.01 3.81 1x81B1 GLY 145 HA3 -0.06 0.04 0.50 -0.51 4.01 3.97 1x81B1 GLN 146 H -0.08 0.30 0.10 -0.55 8.47 8.24 1x81B1 GLN 146 HA -0.20 0.16 0.91 -0.75 4.36 4.47 1x81B1 GLN 146 HB2 -0.05 -0.15 0.05 -0.04 2.15 1.96 1x81B1 GLN 146 HB3 -0.06 -0.01 0.07 -0.04 2.02 1.98 1x81B1 GLN 146 HG2 -0.08 0.09 -0.14 -0.04 2.40 2.24 1x81B1 GLN 146 HG3 -0.05 0.14 -0.48 -0.04 2.39 1.96 1x81B1 GLN 146 HE21 -0.01 -0.04 0.04 -0.04 6.97 6.92 1x81B1 GLN 146 HE22 -0.04 0.05 0.02 -0.04 7.69 7.69 1x81B1 TYR 147 H -0.23 0.07 0.13 -0.55 8.29 7.70 1x81B1 TYR 147 HA -0.05 0.11 0.36 -0.75 4.56 4.23 1x81B1 TYR 147 HB2 -0.01 -0.08 0.10 -0.04 3.06 3.03 1x81B1 TYR 147 HB3 0.01 0.10 0.10 -0.04 2.98 3.15 1x81B1 TYR 147 HD2 -0.02 0.02 0.02 -0.04 7.15 7.13 1x81B1 TYR 147 HE2 -0.00 -0.00 0.00 -0.04 6.85 6.81 1x81B1 PRO 148 HA -0.06 0.12 0.13 -0.51 4.44 4.13 1x81B1 PRO 148 HB2 -0.97 -0.02 -0.07 -0.04 2.28 1.18 1x81B1 PRO 148 HB3 -0.41 0.15 -0.03 -0.04 2.02 1.69 1x81B1 PRO 148 HG2 -0.05 -0.08 0.10 -0.04 2.03 1.96 1x81B1 PRO 148 HG3 -0.25 0.09 0.04 -0.04 2.03 1.87 1x81B1 PRO 148 HD2 0.09 0.01 0.24 -0.04 3.68 3.98 1x81B1 PRO 148 HD3 -0.05 0.18 0.14 -0.04 3.65 3.88 1x81B1 HIS 149 H 0.14 0.64 0.34 -0.55 8.41 8.99 1x81B1 HIS 149 HA 0.28 0.11 0.78 -0.75 4.63 5.04 1x81B1 HIS 149 HB2 0.08 0.12 -0.18 -0.04 3.26 3.24 1x81B1 HIS 149 HB3 0.08 0.00 0.08 -0.04 3.20 3.32 1x81B1 HIS 149 HD2 -0.01 0.05 -0.03 -0.04 6.97 6.94 1x81B1 HIS 149 HE1 0.19 -0.00 0.04 -0.04 7.75 7.93 1x81B1 LEU 150 H -0.01 0.68 0.33 -0.55 8.37 8.83 1x81B1 LEU 150 HA 0.23 0.10 0.72 -0.75 4.35 4.64 1x81B1 LEU 150 HB2 0.05 0.08 0.20 -0.04 1.64 1.93 1x81B1 LEU 150 HB3 0.06 -0.09 0.09 -0.04 1.64 1.66 1x81B1 LEU 150 HG 0.07 0.11 -0.01 -0.04 1.64 1.76 1x81B1 LEU 150 HD13 -0.07 0.00 0.02 -0.04 0.93 0.84 1x81B1 LEU 150 HD23 0.16 -0.01 -0.10 -0.04 0.89 0.90 1x81B1 ALA 151 H 1.01 0.15 -0.08 -0.55 8.40 8.94 1x81B1 ALA 151 HA 0.24 0.10 0.51 -0.75 4.34 4.44 1x81B1 ALA 151 HB3 0.30 0.02 0.06 -0.04 1.41 1.75 1x81B1 PRO 152 HA -0.53 -0.02 0.41 -0.51 4.44 3.79 1x81B1 PRO 152 HB2 -0.09 0.20 -0.34 -0.04 2.28 2.01 1x81B1 PRO 152 HB3 -0.14 -0.02 -0.13 -0.04 2.02 1.68 1x81B1 PRO 152 HG2 0.07 0.38 -0.01 -0.04 2.03 2.43 1x81B1 PRO 152 HG3 -0.03 0.03 -0.14 -0.04 2.03 1.86 1x81B1 PRO 152 HD2 0.09 -0.17 -0.05 -0.04 3.68 3.51 1x81B1 PRO 152 HD3 -0.21 0.14 0.03 -0.04 3.65 3.57 1x81B1 THR 153 H 0.04 0.19 -0.61 -0.55 8.28 7.35 1x81B1 THR 153 HA 0.03 0.05 0.50 -0.75 4.39 4.22 1x81B1 THR 153 HB 0.13 0.11 0.07 -0.04 4.32 4.59 1x81B1 THR 153 HG23 0.30 0.00 0.02 -0.04 1.22 1.51 1x81B1 TYR 154 H -0.03 0.44 -0.18 -0.55 8.29 7.97 1x81B1 TYR 154 HA -0.20 0.09 0.48 -0.75 4.56 4.18 1x81B1 TYR 154 HB2 -0.18 0.02 0.13 -0.04 3.06 2.99 1x81B1 TYR 154 HB3 -0.23 0.11 0.19 -0.04 2.98 3.01 1x81B1 TYR 154 HD2 -0.24 -0.00 -0.06 -0.04 7.15 6.81 1x81B1 TYR 154 HE2 0.21 -0.02 -0.07 -0.04 6.85 6.93 1x81B1 ALA 155 H -0.58 0.22 -0.43 -0.55 8.40 7.06 1x81B1 ALA 155 HA -1.09 0.07 0.35 -0.75 4.34 2.92 1x81B1 ALA 155 HB3 -1.17 0.02 -0.10 -0.04 1.41 0.13 1x81B1 ALA 156 H -0.52 0.65 -0.11 -0.55 8.40 7.87 1x81B1 ALA 156 HA -0.43 0.03 0.36 -0.75 4.34 3.55 1x81B1 ALA 156 HB3 -1.17 0.02 0.09 -0.04 1.41 0.31 1x81B1 VAL 157 H -0.48 0.41 -0.12 -0.55 8.24 7.50 1x81B1 VAL 157 HA -0.18 0.01 0.23 -0.75 4.13 3.44 1x81B1 VAL 157 HB -0.18 0.06 0.03 -0.04 2.12 1.99 1x81B1 VAL 157 HG13 -0.06 0.01 -0.12 -0.04 0.97 0.77 1x81B1 VAL 157 HG23 -0.07 0.01 0.03 -0.04 0.95 0.88 1x81B1 ASN 158 H -0.44 0.38 -0.58 -0.55 8.53 7.34 1x81B1 ASN 158 HA -0.16 0.02 0.43 -0.75 4.76 4.29 1x81B1 ASN 158 HB2 -0.88 0.31 0.23 -0.04 2.88 2.50 1x81B1 ASN 158 HB3 -0.29 -0.07 -0.02 -0.04 2.79 2.37 1x81B1 ASN 158 HD21 0.06 0.56 0.03 -0.04 7.03 7.64 1x81B1 ASN 158 HD22 0.14 -0.08 -0.07 -0.04 7.74 7.69 1x81B1 ALA 159 H -0.19 0.87 0.03 -0.55 8.40 8.56 1x81B1 ALA 159 HA 0.04 -0.03 0.38 -0.75 4.34 3.97 1x81B1 ALA 159 HB3 -0.07 -0.02 0.01 -0.04 1.41 1.29 1x81B1 LEU 160 H -0.15 0.78 -0.19 -0.55 8.37 8.27 1x81B1 LEU 160 HA -0.10 -0.01 0.48 -0.75 4.35 3.96 1x81B1 LEU 160 HB2 -0.07 0.08 -0.05 -0.04 1.64 1.56 1x81B1 LEU 160 HB3 -0.04 -0.03 -0.17 -0.04 1.64 1.36 1x81B1 LEU 160 HG -0.17 0.01 -0.12 -0.04 1.64 1.32 1x81B1 LEU 160 HD13 -0.07 0.01 -0.18 -0.04 0.93 0.65 1x81B1 LEU 160 HD23 -0.05 0.01 -0.00 -0.04 0.89 0.81 1x81B1 CYS 161 H -0.04 0.57 -0.26 -0.55 8.50 8.23 1x81B1 CYS 161 HA 0.07 0.02 0.48 -0.75 4.58 4.40 1x81B1 CYS 161 HB2 0.01 0.15 0.11 -0.04 2.97 3.19 1x81B1 CYS 161 HB3 0.08 -0.06 -0.03 -0.04 2.97 2.92 1x81B1 ILE 162 H -0.02 0.35 -0.35 -0.55 8.25 7.68 1x81B1 ILE 162 HA 0.03 -0.04 0.47 -0.75 4.18 3.88 1x81B1 ILE 162 HB -0.01 0.18 0.15 -0.04 1.89 2.16 1x81B1 ILE 162 HG12 0.09 -0.14 0.03 -0.04 1.49 1.43 1x81B1 ILE 162 HG13 0.07 0.32 -0.02 -0.04 1.21 1.54 1x81B1 ILE 162 HG23 -0.01 -0.02 -0.16 -0.04 0.93 0.70 1x81B1 ILE 162 HD13 0.00 -0.00 -0.12 -0.04 0.88 0.71 1x81B1 ILE 163 H -0.08 0.34 -0.17 -0.55 8.25 7.79 1x81B1 ILE 163 HA -0.08 0.02 0.35 -0.75 4.18 3.72 1x81B1 ILE 163 HB -0.15 0.15 0.13 -0.04 1.89 1.98 1x81B1 ILE 163 HG12 -0.06 -0.06 0.03 -0.04 1.49 1.36 1x81B1 ILE 163 HG13 -0.07 0.26 0.14 -0.04 1.21 1.51 1x81B1 ILE 163 HG23 -0.12 -0.07 -0.03 -0.04 0.93 0.67 1x81B1 ILE 163 HD13 -0.06 -0.03 -0.01 -0.04 0.88 0.73 1x81B1 GLY 164 H -0.24 0.21 -0.53 -0.55 8.43 7.33 1x81B1 GLY 164 HA2 -0.78 0.04 0.23 -0.51 4.01 2.98 1x81B1 GLY 164 HA3 -0.12 0.05 0.20 -0.51 4.01 3.63 1x81B1 THR 165 H -0.43 0.03 -0.21 -0.55 8.28 7.12 1x81B1 THR 165 HA -0.14 0.25 0.84 -0.75 4.39 4.59 1x81B1 THR 165 HB -0.09 -0.04 0.15 -0.04 4.32 4.29 1x81B1 THR 165 HG23 -0.10 0.11 0.01 -0.04 1.22 1.20 1x81B1 GLU 166 H -0.07 0.23 0.14 -0.55 8.60 8.35 1x81B1 GLU 166 HA 0.04 0.14 0.35 -0.75 4.29 4.06 1x81B1 GLU 166 HB2 -0.04 0.06 0.11 -0.04 2.09 2.18 1x81B1 GLU 166 HB3 -0.01 -0.02 0.02 -0.04 1.99 1.94 1x81B1 GLU 166 HG2 0.04 -0.01 0.01 -0.04 2.34 2.34 1x81B1 GLU 166 HG3 -0.03 0.06 0.05 -0.04 2.34 2.38 1x81B1 GLU 167 H -0.08 -0.02 -0.49 -0.55 8.60 7.46 1x81B1 GLU 167 HA -0.01 0.14 0.38 -0.75 4.29 4.05 1x81B1 GLU 167 HB2 -0.03 0.01 0.03 -0.04 2.09 2.05 1x81B1 GLU 167 HB3 -0.06 -0.07 0.00 -0.04 1.99 1.81 1x81B1 GLU 167 HG2 -0.03 0.04 -0.33 -0.04 2.34 1.98 1x81B1 GLU 167 HG3 -0.01 0.04 -0.04 -0.04 2.34 2.29 1x81B1 ALA 168 H -0.18 0.04 -0.21 -0.55 8.40 7.50 1x81B1 ALA 168 HA -0.07 0.05 0.39 -0.75 4.34 3.96 1x81B1 ALA 168 HB3 -0.29 0.01 0.10 -0.04 1.41 1.19 1x81B1 TYR 169 H -0.34 0.45 -0.11 -0.55 8.29 7.75 1x81B1 TYR 169 HA 0.18 0.01 0.24 -0.75 4.56 4.23 1x81B1 TYR 169 HB2 -0.25 0.00 0.01 -0.04 3.06 2.79 1x81B1 TYR 169 HB3 -0.22 0.05 -0.04 -0.04 2.98 2.73 1x81B1 TYR 169 HD2 -0.27 -0.07 -0.20 -0.04 7.15 6.55 1x81B1 TYR 169 HE2 -0.15 0.02 -0.17 -0.04 6.85 6.51 1x81B1 ASN 170 H 0.13 0.39 -0.42 -0.55 8.53 8.08 1x81B1 ASN 170 HA 0.23 0.11 0.46 -0.75 4.76 4.80 1x81B1 ASN 170 HB2 0.08 0.05 0.03 -0.04 2.88 3.00 1x81B1 ASN 170 HB3 0.09 -0.07 0.09 -0.04 2.79 2.86 1x81B1 ASN 170 HD21 0.22 -0.03 -0.05 -0.04 7.03 7.13 1x81B1 ASN 170 HD22 0.25 0.06 -0.18 -0.04 7.74 7.82 1x81B1 VAL 171 H 0.12 0.43 -0.51 -0.55 8.24 7.73 1x81B1 VAL 171 HA 0.07 0.03 0.43 -0.75 4.13 3.90 1x81B1 VAL 171 HB 0.09 0.09 0.09 -0.04 2.12 2.35 1x81B1 VAL 171 HG13 0.13 -0.05 -0.16 -0.04 0.97 0.85 1x81B1 VAL 171 HG23 0.03 0.05 0.09 -0.04 0.95 1.08 1x81B1 ILE 172 H 0.21 0.28 -0.24 -0.55 8.25 7.95 1x81B1 ILE 172 HA 0.21 -0.03 0.38 -0.75 4.18 3.98 1x81B1 ILE 172 HB 0.13 0.12 0.07 -0.04 1.89 2.18 1x81B1 ILE 172 HG12 0.19 -0.08 -0.10 -0.04 1.49 1.46 1x81B1 ILE 172 HG13 0.20 0.08 0.00 -0.04 1.21 1.45 1x81B1 ILE 172 HG23 0.10 -0.04 -0.20 -0.04 0.93 0.75 1x81B1 ILE 172 HD13 0.14 0.00 -0.05 -0.04 0.88 0.93 1x81B1 ASN 173 H -0.00 0.15 0.09 -0.55 8.53 8.22 1x81B1 ASN 173 HA 0.02 0.17 0.57 -0.75 4.76 4.76 1x81B1 ASN 173 HB2 -0.04 0.19 0.09 -0.04 2.88 3.09 1x81B1 ASN 173 HB3 -0.08 -0.04 0.19 -0.04 2.79 2.81 1x81B1 ASN 173 HD21 -0.02 -0.02 0.02 -0.04 7.03 6.97 1x81B1 ASN 173 HD22 -0.03 0.13 0.02 -0.04 7.74 7.82 1x81B1 ARG 174 H 0.01 0.50 0.00 -0.55 8.46 8.42 1x81B1 ARG 174 HA -0.05 0.01 0.25 -0.75 4.34 3.79 1x81B1 ARG 174 HB2 -0.02 -0.02 0.08 -0.04 1.90 1.91 1x81B1 ARG 174 HB3 -0.08 0.08 -0.00 -0.04 1.80 1.76 1x81B1 ARG 174 HG2 -0.33 -0.04 -0.01 -0.04 1.67 1.26 1x81B1 ARG 174 HG3 -0.04 0.13 0.04 -0.04 1.67 1.76 1x81B1 ARG 174 HD2 0.01 0.03 0.05 -0.04 3.22 3.27 1x81B1 ARG 174 HD3 0.07 -0.06 0.06 -0.04 3.22 3.25 1x81B1 GLU 175 H 0.00 0.12 -0.24 -0.55 8.60 7.94 1x81B1 GLU 175 HA 0.01 0.13 0.42 -0.75 4.29 4.09 1x81B1 GLU 175 HB2 0.00 -0.10 0.11 -0.04 2.09 2.06 1x81B1 GLU 175 HB3 0.01 0.03 -0.02 -0.04 1.99 1.97 1x81B1 GLU 175 HG2 0.01 0.03 0.02 -0.04 2.34 2.36 1x81B1 GLU 175 HG3 0.01 0.05 0.03 -0.04 2.34 2.38 1x81B1 LYS 176 H -0.01 0.14 -0.05 -0.55 8.42 7.94 1x81B1 LYS 176 HA 0.02 0.05 0.30 -0.75 4.32 3.93 1x81B1 LYS 176 HB2 -0.05 0.07 0.01 -0.04 1.87 1.85 1x81B1 LYS 176 HB3 -0.05 -0.04 -0.42 -0.04 1.79 1.25 1x81B1 LYS 176 HG2 -0.02 -0.09 0.01 -0.04 1.46 1.33 1x81B1 LYS 176 HG3 -0.04 0.09 -0.08 -0.04 1.46 1.39 1x81B1 LYS 176 HD2 -0.02 0.07 -0.01 -0.04 1.69 1.69 1x81B1 LYS 176 HD3 0.00 -0.05 -0.05 -0.04 1.68 1.54 1x81B1 LYS 176 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 1x81B1 LYS 176 HE3 -0.01 -0.06 -0.03 -0.04 2.99 2.85 1x81B1 LEU 177 H -0.00 0.43 -0.57 -0.55 8.37 7.68 1x81B1 LEU 177 HA 0.04 -0.17 0.49 -0.75 4.35 3.96 1x81B1 LEU 177 HB2 0.01 -0.06 -0.09 -0.04 1.64 1.46 1x81B1 LEU 177 HB3 -0.01 0.20 0.08 -0.04 1.64 1.87 1x81B1 LEU 177 HG 0.02 0.06 -0.31 -0.04 1.64 1.38 1x81B1 LEU 177 HD13 0.12 -0.04 -0.01 -0.04 0.93 0.96 1x81B1 LEU 177 HD23 -0.01 0.01 -0.17 -0.04 0.89 0.68 1x81B1 LEU 178 H 0.03 0.60 -0.01 -0.55 8.37 8.44 1x81B1 LEU 178 HA 0.01 -0.02 0.43 -0.75 4.35 4.02 1x81B1 LEU 178 HB2 0.01 0.05 0.19 -0.04 1.64 1.86 1x81B1 LEU 178 HB3 0.06 0.10 0.22 -0.04 1.64 1.97 1x81B1 LEU 178 HG 0.22 -0.06 -0.10 -0.04 1.64 1.66 1x81B1 LEU 178 HD13 -0.14 0.00 0.16 -0.04 0.93 0.91 1x81B1 LEU 178 HD23 0.07 -0.01 0.03 -0.04 0.89 0.94 1x81B1 GLN 179 H 0.08 0.44 -0.15 -0.55 8.47 8.29 1x81B1 GLN 179 HA 0.16 0.03 0.44 -0.75 4.36 4.23 1x81B1 GLN 179 HB2 0.07 0.11 0.11 -0.04 2.15 2.40 1x81B1 GLN 179 HB3 0.05 -0.03 0.01 -0.04 2.02 2.01 1x81B1 GLN 179 HG2 0.03 -0.03 -0.02 -0.04 2.40 2.34 1x81B1 GLN 179 HG3 0.04 0.11 -0.13 -0.04 2.39 2.38 1x81B1 GLN 179 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.88 1x81B1 GLN 179 HE22 -0.01 -0.01 -0.03 -0.04 7.69 7.60 1x81B1 TYR 180 H 0.18 0.50 -0.11 -0.55 8.29 8.31 1x81B1 TYR 180 HA 0.01 -0.00 0.34 -0.75 4.56 4.16 1x81B1 TYR 180 HB2 -0.02 0.34 0.23 -0.04 3.06 3.58 1x81B1 TYR 180 HB3 -0.00 0.10 0.17 -0.04 2.98 3.20 1x81B1 TYR 180 HD2 0.00 0.00 -0.10 -0.04 7.15 7.01 1x81B1 TYR 180 HE2 0.02 -0.07 -0.19 -0.04 6.85 6.57 1x81B1 LEU 181 H 0.06 0.56 -0.10 -0.55 8.37 8.35 1x81B1 LEU 181 HA -0.17 -0.04 0.30 -0.75 4.35 3.69 1x81B1 LEU 181 HB2 -0.11 0.13 0.09 -0.04 1.64 1.71 1x81B1 LEU 181 HB3 -0.02 -0.06 -0.01 -0.04 1.64 1.51 1x81B1 LEU 181 HG 0.05 0.27 0.02 -0.04 1.64 1.94 1x81B1 LEU 181 HD13 -0.04 -0.01 -0.04 -0.04 0.93 0.80 1x81B1 LEU 181 HD23 -0.04 -0.05 -0.00 -0.04 0.89 0.76 1x81B1 TYR 182 H 0.05 0.47 -0.39 -0.55 8.29 7.87 1x81B1 TYR 182 HA -0.11 -0.03 0.45 -0.75 4.56 4.12 1x81B1 TYR 182 HB2 -0.05 0.26 0.25 -0.04 3.06 3.48 1x81B1 TYR 182 HB3 -0.08 -0.07 0.02 -0.04 2.98 2.81 1x81B1 TYR 182 HD2 -0.08 0.09 0.04 -0.04 7.15 7.16 1x81B1 TYR 182 HE2 -0.08 -0.00 -0.05 -0.04 6.85 6.68 1x81B1 SER 183 H -0.04 0.62 -0.22 -0.55 8.46 8.27 1x81B1 SER 183 HA -0.04 0.06 0.58 -0.75 4.49 4.34 1x81B1 SER 183 HB2 -0.03 -0.12 0.12 -0.04 3.95 3.88 1x81B1 SER 183 HB3 0.00 -0.03 0.07 -0.04 3.93 3.93 1x81B1 LEU 184 H -0.16 0.46 -0.35 -0.55 8.37 7.78 1x81B1 LEU 184 HA -0.15 0.10 0.77 -0.75 4.35 4.32 1x81B1 LEU 184 HB2 -0.02 0.15 0.05 -0.04 1.64 1.78 1x81B1 LEU 184 HB3 -0.09 -0.15 0.09 -0.04 1.64 1.45 1x81B1 LEU 184 HG -0.65 0.16 -0.20 -0.04 1.64 0.91 1x81B1 LEU 184 HD13 -0.25 0.07 -0.18 -0.04 0.93 0.53 1x81B1 LEU 184 HD23 -0.16 -0.01 -0.37 -0.04 0.89 0.31 1x81B1 LYS 185 H -0.20 0.22 -0.22 -0.55 8.42 7.67 1x81B1 LYS 185 HA -0.75 0.02 0.42 -0.75 4.32 3.25 1x81B1 LYS 185 HB2 -0.37 0.01 0.15 -0.04 1.87 1.62 1x81B1 LYS 185 HB3 -0.18 0.04 0.05 -0.04 1.79 1.65 1x81B1 LYS 185 HG2 -0.24 -0.03 -0.03 -0.04 1.46 1.12 1x81B1 LYS 185 HG3 -0.40 0.03 -0.03 -0.04 1.46 1.02 1x81B1 LYS 185 HD2 -1.71 -0.10 -0.08 -0.04 1.69 -0.24 1x81B1 LYS 185 HD3 -0.61 0.07 0.05 -0.04 1.68 1.15 1x81B1 LYS 185 HE2 -0.33 -0.05 -0.01 -0.04 2.99 2.55 1x81B1 LYS 185 HE3 -0.26 0.02 -0.01 -0.04 2.99 2.70 1x81B1 GLN 186 H -0.44 0.34 0.28 -0.55 8.47 8.11 1x81B1 GLN 186 HA -0.17 0.24 0.91 -0.75 4.36 4.58 1x81B1 GLN 186 HB2 -0.30 -0.20 0.07 -0.04 2.15 1.68 1x81B1 GLN 186 HB3 -0.18 -0.09 0.06 -0.04 2.02 1.77 1x81B1 GLN 186 HG2 -0.28 0.22 -0.19 -0.04 2.40 2.11 1x81B1 GLN 186 HG3 -0.23 -0.13 -0.17 -0.04 2.39 1.83 1x81B1 GLN 186 HE21 -0.13 -0.04 -0.16 -0.04 6.97 6.60 1x81B1 GLN 186 HE22 -0.19 0.27 -0.52 -0.04 7.69 7.22 1x81B1 PRO 187 HA -0.07 0.12 0.41 -0.51 4.44 4.39 1x81B1 PRO 187 HB2 -0.04 -0.01 0.07 -0.04 2.28 2.25 1x81B1 PRO 187 HB3 -0.04 0.04 0.09 -0.04 2.02 2.07 1x81B1 PRO 187 HG2 -0.05 0.03 0.09 -0.04 2.03 2.06 1x81B1 PRO 187 HG3 -0.07 0.09 0.09 -0.04 2.03 2.10 1x81B1 PRO 187 HD2 -0.09 0.04 0.19 -0.04 3.68 3.78 1x81B1 PRO 187 HD3 -0.11 0.23 0.26 -0.04 3.65 3.99 1x81B1 ASP 188 H -0.08 0.08 -0.25 -0.55 8.40 7.59 1x81B1 ASP 188 HA 0.02 0.14 0.51 -0.75 4.63 4.55 1x81B1 ASP 188 HB2 0.14 0.03 0.13 -0.04 2.71 2.98 1x81B1 ASP 188 HB3 0.03 -0.02 0.05 -0.04 2.70 2.72 1x81B1 GLY 189 H -0.12 0.48 -0.65 -0.55 8.43 7.60 1x81B1 GLY 189 HA2 -0.12 0.20 0.18 -0.51 4.01 3.76 1x81B1 GLY 189 HA3 0.03 -0.04 0.04 -0.51 4.01 3.53 1x81B1 SER 190 H -0.36 0.05 -0.15 -0.55 8.46 7.45 1x81B1 SER 190 HA -0.49 0.16 0.76 -0.75 4.49 4.17 1x81B1 SER 190 HB2 -1.31 -0.01 -0.11 -0.04 3.95 2.48 1x81B1 SER 190 HB3 -2.20 0.07 -0.19 -0.04 3.93 1.57 1x81B1 PHE 191 H -0.13 0.11 0.00 -0.55 8.34 7.77 1x81B1 PHE 191 HA -0.21 0.35 0.82 -0.75 4.62 4.83 1x81B1 PHE 191 HB2 -0.13 -0.15 -0.23 -0.04 3.15 2.60 1x81B1 PHE 191 HB3 -0.14 0.14 -0.18 -0.04 3.06 2.84 1x81B1 PHE 191 HD2 -0.11 -0.02 -0.14 -0.04 7.28 6.97 1x81B1 PHE 191 HE2 -0.03 0.00 -0.14 -0.04 7.38 7.17 1x81B1 PHE 191 HZ -0.53 0.03 -0.20 -0.04 7.32 6.58 1x81B1 LEU 192 H -0.12 0.65 0.14 -0.55 8.37 8.49 1x81B1 LEU 192 HA -0.14 -0.01 0.23 -0.75 4.35 3.67 1x81B1 LEU 192 HB2 -0.13 -0.01 0.01 -0.04 1.64 1.47 1x81B1 LEU 192 HB3 -0.18 0.03 -0.11 -0.04 1.64 1.34 1x81B1 LEU 192 HG -0.15 0.11 -0.06 -0.04 1.64 1.50 1x81B1 LEU 192 HD13 -0.11 -0.01 0.03 -0.04 0.93 0.79 1x81B1 LEU 192 HD23 -0.14 0.04 -0.18 -0.04 0.89 0.56 1x81B1 MET 193 H -0.16 0.73 0.26 -0.55 8.47 8.76 1x81B1 MET 193 HA -0.08 -0.03 0.46 -0.75 4.52 4.12 1x81B1 MET 193 HB2 -0.06 0.20 0.28 -0.04 2.15 2.53 1x81B1 MET 193 HB3 -0.18 -0.07 0.16 -0.04 2.03 1.90 1x81B1 MET 193 HG2 0.16 -0.01 0.03 -0.04 2.63 2.76 1x81B1 MET 193 HG3 -0.12 -0.07 0.01 -0.04 2.56 2.35 1x81B1 MET 193 HE3 0.03 0.01 0.05 -0.04 2.10 2.15 1x81B1 HIS 194 H -0.37 0.21 -0.04 -0.55 8.41 7.67 1x81B1 HIS 194 HA -0.03 0.17 0.50 -0.75 4.63 4.51 1x81B1 HIS 194 HB2 0.06 0.19 0.18 -0.04 3.26 3.66 1x81B1 HIS 194 HB3 -0.38 -0.07 -0.00 -0.04 3.20 2.70 1x81B1 HIS 194 HD2 0.02 -0.05 -0.08 -0.04 6.97 6.81 1x81B1 HIS 194 HE1 0.06 0.09 -0.15 -0.04 7.75 7.70 1x81B1 VAL 195 H 0.22 0.28 0.11 -0.55 8.24 8.29 1x81B1 VAL 195 HA -0.01 0.11 0.44 -0.75 4.13 3.92 1x81B1 VAL 195 HB 0.04 -0.02 0.17 -0.04 2.12 2.27 1x81B1 VAL 195 HG13 -0.02 0.02 -0.05 -0.04 0.97 0.88 1x81B1 VAL 195 HG23 0.14 0.04 0.03 -0.04 0.95 1.12 1x81B1 GLY 196 H -0.05 0.22 0.21 -0.55 8.43 8.27 1x81B1 GLY 196 HA2 -0.02 0.01 0.42 -0.51 4.01 3.90 1x81B1 GLY 196 HA3 0.04 0.11 0.68 -0.51 4.01 4.34 1x81B1 GLY 197 H -0.36 0.17 -0.83 -0.55 8.43 6.87 1x81B1 GLY 197 HA2 -0.27 0.05 0.32 -0.51 4.01 3.60 1x81B1 GLY 197 HA3 -1.26 -0.12 0.31 -0.51 4.01 2.43 1x81B1 GLU 198 H -0.19 0.04 0.18 -0.55 8.60 8.08 1x81B1 GLU 198 HA -0.10 0.34 0.97 -0.75 4.29 4.75 1x81B1 GLU 198 HB2 -0.01 -0.07 0.02 -0.04 2.09 1.99 1x81B1 GLU 198 HB3 -0.02 -0.03 0.12 -0.04 1.99 2.03 1x81B1 GLU 198 HG2 -0.02 0.09 -0.01 -0.04 2.34 2.36 1x81B1 GLU 198 HG3 -0.02 -0.01 -0.14 -0.04 2.34 2.12 1x81B1 VAL 199 H -0.05 0.23 0.14 -0.55 8.24 8.01 1x81B1 VAL 199 HA -0.08 0.14 1.22 -0.75 4.13 4.66 1x81B1 VAL 199 HB -0.38 0.07 -0.15 -0.04 2.12 1.62 1x81B1 VAL 199 HG13 -0.20 0.03 -0.51 -0.04 0.97 0.24 1x81B1 VAL 199 HG23 -0.15 -0.01 -0.01 -0.04 0.95 0.73 1x81B1 ASP 200 H 0.04 0.19 0.23 -0.55 8.40 8.32 1x81B1 ASP 200 HA 0.32 0.36 0.77 -0.75 4.63 5.33 1x81B1 ASP 200 HB2 0.18 -0.06 0.14 -0.04 2.71 2.93 1x81B1 ASP 200 HB3 0.12 0.05 -0.13 -0.04 2.70 2.70 1x81B1 VAL 201 H 0.30 0.73 0.36 -0.55 8.24 9.08 1x81B1 VAL 201 HA 0.77 0.11 0.38 -0.75 4.13 4.63 1x81B1 VAL 201 HB 0.23 -0.16 0.11 -0.04 2.12 2.26 1x81B1 VAL 201 HG13 0.12 -0.00 -0.20 -0.04 0.97 0.85 1x81B1 VAL 201 HG23 -0.08 0.11 0.10 -0.04 0.95 1.04 1x81B1 ARG 202 H 0.31 0.07 -0.17 -0.55 8.46 8.11 1x81B1 ARG 202 HA 0.16 0.04 0.30 -0.75 4.34 4.09 1x81B1 ARG 202 HB2 0.07 -0.04 0.04 -0.04 1.90 1.93 1x81B1 ARG 202 HB3 0.15 -0.01 -0.01 -0.04 1.80 1.88 1x81B1 ARG 202 HG2 0.13 0.04 -0.20 -0.04 1.67 1.59 1x81B1 ARG 202 HG3 0.07 0.03 -0.02 -0.04 1.67 1.70 1x81B1 ARG 202 HD2 0.13 0.01 -0.07 -0.04 3.22 3.24 1x81B1 ARG 202 HD3 0.14 0.03 -0.06 -0.04 3.22 3.29 1x81B1 SER 203 H 0.11 0.24 -0.25 -0.55 8.46 8.01 1x81B1 SER 203 HA 0.03 -0.02 0.35 -0.75 4.49 4.10 1x81B1 SER 203 HB2 0.01 0.12 -0.26 -0.04 3.95 3.77 1x81B1 SER 203 HB3 0.01 -0.17 0.04 -0.04 3.93 3.78 1x81B1 ALA 204 H 0.10 0.69 -0.15 -0.55 8.40 8.50 1x81B1 ALA 204 HA -0.15 0.06 0.49 -0.75 4.34 3.99 1x81B1 ALA 204 HB3 0.18 0.01 0.10 -0.04 1.41 1.66 1x81B1 TYR 205 H 0.16 0.27 -0.03 -0.55 8.29 8.14 1x81B1 TYR 205 HA -0.12 0.00 0.37 -0.75 4.56 4.06 1x81B1 TYR 205 HB2 -0.06 0.23 0.16 -0.04 3.06 3.35 1x81B1 TYR 205 HB3 -0.05 0.01 0.12 -0.04 2.98 3.01 1x81B1 TYR 205 HD2 -0.10 -0.05 -0.06 -0.04 7.15 6.91 1x81B1 TYR 205 HE2 0.05 0.01 -0.08 -0.04 6.85 6.79 1x81B1 CYS 206 H -0.07 0.42 -0.49 -0.55 8.50 7.81 1x81B1 CYS 206 HA -0.43 0.03 0.51 -0.75 4.58 3.93 1x81B1 CYS 206 HB2 -0.06 0.08 0.13 -0.04 2.97 3.08 1x81B1 CYS 206 HB3 -0.03 0.02 0.01 -0.04 2.97 2.92 1x81B1 ALA 207 H -0.27 0.59 0.04 -0.55 8.40 8.22 1x81B1 ALA 207 HA -0.15 -0.04 0.30 -0.75 4.34 3.70 1x81B1 ALA 207 HB3 -0.80 0.02 0.08 -0.04 1.41 0.67 1x81B1 ALA 208 H -0.23 0.58 -0.26 -0.55 8.40 7.95 1x81B1 ALA 208 HA -0.25 0.03 0.37 -0.75 4.34 3.73 1x81B1 ALA 208 HB3 -0.42 -0.00 0.00 -0.04 1.41 0.95 1x81B1 SER 209 H -0.18 0.50 -0.01 -0.55 8.46 8.22 1x81B1 SER 209 HA 0.24 -0.03 0.37 -0.75 4.49 4.31 1x81B1 SER 209 HB2 -0.36 0.00 0.13 -0.04 3.95 3.68 1x81B1 SER 209 HB3 -0.29 0.14 0.23 -0.04 3.93 3.97 1x81B1 VAL 210 H -0.02 0.57 -0.36 -0.55 8.24 7.88 1x81B1 VAL 210 HA 0.00 0.02 0.43 -0.75 4.13 3.83 1x81B1 VAL 210 HB 0.00 0.12 0.03 -0.04 2.12 2.24 1x81B1 VAL 210 HG13 0.02 -0.02 -0.24 -0.04 0.97 0.69 1x81B1 VAL 210 HG23 0.03 -0.02 -0.13 -0.04 0.95 0.79 1x81B1 ALA 211 H 0.03 0.76 0.03 -0.55 8.40 8.68 1x81B1 ALA 211 HA 0.00 -0.01 0.33 -0.75 4.34 3.91 1x81B1 ALA 211 HB3 0.16 -0.01 0.01 -0.04 1.41 1.53 1x81B1 SER 212 H 0.04 0.45 -0.71 -0.55 8.46 7.70 1x81B1 SER 212 HA 0.06 0.03 0.56 -0.75 4.49 4.38 1x81B1 SER 212 HB2 0.08 0.02 -0.04 -0.04 3.95 3.96 1x81B1 SER 212 HB3 0.18 0.06 0.16 -0.04 3.93 4.29 1x81B1 LEU 213 H -0.02 0.38 0.08 -0.55 8.37 8.26 1x81B1 LEU 213 HA -0.04 -0.02 0.28 -0.75 4.35 3.82 1x81B1 LEU 213 HB2 -0.06 0.06 0.06 -0.04 1.64 1.65 1x81B1 LEU 213 HB3 -0.00 -0.03 -0.00 -0.04 1.64 1.56 1x81B1 LEU 213 HG -0.26 0.24 0.16 -0.04 1.64 1.73 1x81B1 LEU 213 HD13 -0.17 -0.02 -0.06 -0.04 0.93 0.64 1x81B1 LEU 213 HD23 -0.79 -0.03 0.05 -0.04 0.89 0.08 1x81B1 THR 214 H -0.13 0.31 -0.45 -0.55 8.28 7.47 1x81B1 THR 214 HA -1.11 0.09 0.50 -0.75 4.39 3.11 1x81B1 THR 214 HB -0.47 -0.03 -0.05 -0.04 4.32 3.73 1x81B1 THR 214 HG23 -0.49 -0.02 -0.06 -0.04 1.22 0.60 1x81B1 ASN 215 H -0.04 0.69 -0.36 -0.55 8.53 8.27 1x81B1 ASN 215 HA 0.02 -0.00 0.37 -0.75 4.76 4.39 1x81B1 ASN 215 HB2 0.05 -0.04 -0.22 -0.04 2.88 2.63 1x81B1 ASN 215 HB3 0.04 0.35 0.04 -0.04 2.79 3.17 1x81B1 ASN 215 HD21 0.02 -0.13 0.08 -0.04 7.03 6.96 1x81B1 ASN 215 HD22 0.03 0.23 0.20 -0.04 7.74 8.17 1x81B1 ILE 216 H 0.00 0.57 0.07 -0.55 8.25 8.35 1x81B1 ILE 216 HA -0.00 0.22 0.76 -0.75 4.18 4.41 1x81B1 ILE 216 HB -0.01 -0.06 0.16 -0.04 1.89 1.94 1x81B1 ILE 216 HG12 -0.04 0.04 -0.02 -0.04 1.49 1.43 1x81B1 ILE 216 HG13 -0.00 -0.02 -0.04 -0.04 1.21 1.11 1x81B1 ILE 216 HG23 -0.09 0.00 -0.36 -0.04 0.93 0.44 1x81B1 ILE 216 HD13 -0.02 -0.03 -0.08 -0.04 0.88 0.71 1x81B1 ILE 217 H 0.05 0.18 -0.08 -0.55 8.25 7.85 1x81B1 ILE 217 HA 0.05 0.07 0.80 -0.75 4.18 4.34 1x81B1 ILE 217 HB 0.11 0.00 0.14 -0.04 1.89 2.10 1x81B1 ILE 217 HG12 0.39 -0.04 -0.17 -0.04 1.49 1.63 1x81B1 ILE 217 HG13 0.12 0.14 -0.03 -0.04 1.21 1.40 1x81B1 ILE 217 HG23 0.27 0.02 -0.10 -0.04 0.93 1.08 1x81B1 ILE 217 HD13 0.11 -0.01 -0.11 -0.04 0.88 0.83 1x81B1 THR 218 H -0.03 0.16 0.16 -0.55 8.28 8.02 1x81B1 THR 218 HA 0.05 0.15 0.43 -0.75 4.39 4.27 1x81B1 THR 218 HB 0.11 0.02 0.13 -0.04 4.32 4.54 1x81B1 THR 218 HG23 0.18 0.05 0.03 -0.04 1.22 1.44 1x81B1 PRO 219 HA 0.06 0.16 0.48 -0.51 4.44 4.64 1x81B1 PRO 219 HB2 0.04 0.00 0.01 -0.04 2.28 2.29 1x81B1 PRO 219 HB3 0.04 0.05 0.11 -0.04 2.02 2.17 1x81B1 PRO 219 HG2 0.03 0.04 0.07 -0.04 2.03 2.13 1x81B1 PRO 219 HG3 0.04 0.11 0.06 -0.04 2.03 2.20 1x81B1 PRO 219 HD2 0.05 0.07 0.18 -0.04 3.68 3.93 1x81B1 PRO 219 HD3 0.05 0.15 0.24 -0.04 3.65 4.04 1x81B1 ASP 220 H 0.06 0.08 -0.29 -0.55 8.40 7.70 1x81B1 ASP 220 HA 0.03 0.21 0.89 -0.75 4.63 5.01 1x81B1 ASP 220 HB2 0.03 0.03 0.12 -0.04 2.71 2.84 1x81B1 ASP 220 HB3 0.03 0.00 -0.07 -0.04 2.70 2.62 1x81B1 LEU 221 H -0.07 0.26 -0.29 -0.55 8.37 7.73 1x81B1 LEU 221 HA -0.41 0.12 0.39 -0.75 4.35 3.69 1x81B1 LEU 221 HB2 -0.40 -0.09 0.14 -0.04 1.64 1.24 1x81B1 LEU 221 HB3 -0.47 0.07 0.10 -0.04 1.64 1.30 1x81B1 LEU 221 HG -1.83 -0.01 -0.20 -0.04 1.64 -0.43 1x81B1 LEU 221 HD13 -0.78 0.01 -0.03 -0.04 0.93 0.09 1x81B1 LEU 221 HD23 -0.30 -0.00 0.06 -0.04 0.89 0.61 1x81B1 PHE 222 H -0.05 0.15 -0.19 -0.55 8.34 7.69 1x81B1 PHE 222 HA 0.14 0.29 0.69 -0.75 4.62 4.99 1x81B1 PHE 222 HB2 0.06 0.05 0.00 -0.04 3.15 3.22 1x81B1 PHE 222 HB3 0.10 -0.09 0.11 -0.04 3.06 3.13 1x81B1 PHE 222 HD2 0.14 0.03 -0.09 -0.04 7.28 7.32 1x81B1 PHE 222 HE2 -0.24 0.00 -0.18 -0.04 7.38 6.92 1x81B1 PHE 222 HZ -0.12 0.11 -0.29 -0.04 7.32 6.98 1x81B1 GLU 223 H 0.01 0.29 -0.62 -0.55 8.60 7.73 1x81B1 GLU 223 HA 0.08 -0.05 0.33 -0.75 4.29 3.89 1x81B1 GLU 223 HB2 0.02 0.01 0.08 -0.04 2.09 2.16 1x81B1 GLU 223 HB3 -0.00 0.10 0.07 -0.04 1.99 2.13 1x81B1 GLU 223 HG2 0.03 -0.01 -0.14 -0.04 2.34 2.18 1x81B1 GLU 223 HG3 0.03 -0.02 0.04 -0.04 2.34 2.36 1x81B1 GLY 224 H 0.07 0.09 0.22 -0.55 8.43 8.26 1x81B1 GLY 224 HA2 0.07 -0.05 0.37 -0.51 4.01 3.90 1x81B1 GLY 224 HA3 0.05 0.23 0.49 -0.51 4.01 4.27 1x81B1 THR 225 H 0.15 0.60 -0.30 -0.55 8.28 8.19 1x81B1 THR 225 HA 0.25 0.42 0.69 -0.75 4.39 5.00 1x81B1 THR 225 HB 0.31 0.04 0.12 -0.04 4.32 4.75 1x81B1 THR 225 HG23 0.31 -0.04 -0.11 -0.04 1.22 1.34 1x81B1 ALA 226 H 0.14 0.20 0.04 -0.55 8.40 8.22 1x81B1 ALA 226 HA 0.07 0.05 0.34 -0.75 4.34 4.05 1x81B1 ALA 226 HB3 0.06 0.02 0.05 -0.04 1.41 1.49 1x81B1 GLU 227 H 0.10 -0.02 -0.50 -0.55 8.60 7.63 1x81B1 GLU 227 HA 0.03 0.05 0.33 -0.75 4.29 3.94 1x81B1 GLU 227 HB2 0.09 0.16 0.08 -0.04 2.09 2.38 1x81B1 GLU 227 HB3 0.06 0.03 -0.04 -0.04 1.99 1.99 1x81B1 GLU 227 HG2 0.04 0.03 0.02 -0.04 2.34 2.39 1x81B1 GLU 227 HG3 0.03 0.03 0.00 -0.04 2.34 2.36 1x81B1 TRP 228 H 0.27 0.65 0.05 -0.55 7.97 8.39 1x81B1 TRP 228 HA -0.01 -0.01 0.38 -0.75 4.62 4.23 1x81B1 TRP 228 HB2 0.00 0.35 0.11 -0.04 3.23 3.65 1x81B1 TRP 228 HB3 0.03 0.07 0.06 -0.04 3.23 3.35 1x81B1 TRP 228 HD1 -0.02 0.04 -0.03 -0.04 7.22 7.17 1x81B1 TRP 228 HE1 -0.02 -0.03 -0.04 -0.04 10.20 10.07 1x81B1 TRP 228 HE3 0.03 0.09 -0.28 -0.04 7.59 7.40 1x81B1 TRP 228 HZ2 -0.03 0.02 -0.02 -0.04 7.44 7.37 1x81B1 TRP 228 HZ3 0.02 -0.12 -0.11 -0.04 7.13 6.88 1x81B1 TRP 228 HH2 -0.02 -0.11 -0.15 -0.04 7.19 6.87 1x81B1 ILE 229 H 0.22 0.70 -0.23 -0.55 8.25 8.39 1x81B1 ILE 229 HA -0.11 -0.04 0.41 -0.75 4.18 3.69 1x81B1 ILE 229 HB 0.05 0.16 0.12 -0.04 1.89 2.19 1x81B1 ILE 229 HG12 0.31 -0.13 0.02 -0.04 1.49 1.65 1x81B1 ILE 229 HG13 0.38 0.17 0.05 -0.04 1.21 1.77 1x81B1 ILE 229 HG23 -0.02 -0.01 -0.12 -0.04 0.93 0.73 1x81B1 ILE 229 HD13 0.11 -0.02 -0.15 -0.04 0.88 0.78 1x81B1 ALA 230 H -0.05 0.53 -0.07 -0.55 8.40 8.26 1x81B1 ALA 230 HA -0.12 -0.06 0.31 -0.75 4.34 3.72 1x81B1 ALA 230 HB3 -0.06 0.05 0.07 -0.04 1.41 1.43 1x81B1 ARG 231 H -0.24 0.39 -0.53 -0.55 8.46 7.52 1x81B1 ARG 231 HA -0.18 0.03 0.40 -0.75 4.34 3.83 1x81B1 ARG 231 HB2 -0.56 0.24 0.07 -0.04 1.90 1.61 1x81B1 ARG 231 HB3 -0.26 -0.12 0.14 -0.04 1.80 1.52 1x81B1 ARG 231 HG2 -0.10 -0.08 0.02 -0.04 1.67 1.46 1x81B1 ARG 231 HG3 -0.13 0.50 0.08 -0.04 1.67 2.08 1x81B1 ARG 231 HD2 -0.02 -0.06 -0.05 -0.04 3.22 3.06 1x81B1 ARG 231 HD3 -0.09 0.00 -0.00 -0.04 3.22 3.09 1x81B1 CYS 232 H -0.36 0.60 -0.61 -0.55 8.50 7.58 1x81B1 CYS 232 HA -0.35 0.02 0.75 -0.75 4.58 4.25 1x81B1 CYS 232 HB2 -0.36 0.20 0.10 -0.04 2.97 2.86 1x81B1 CYS 232 HB3 -0.34 -0.13 0.07 -0.04 2.97 2.52 1x81B1 GLN 233 H -0.21 0.54 -0.09 -0.55 8.47 8.16 1x81B1 GLN 233 HA -0.27 0.16 0.84 -0.75 4.36 4.33 1x81B1 GLN 233 HB2 -0.17 -0.08 0.11 -0.04 2.15 1.96 1x81B1 GLN 233 HB3 -0.14 0.08 0.20 -0.04 2.02 2.12 1x81B1 GLN 233 HG2 -0.15 -0.04 -0.21 -0.04 2.40 1.97 1x81B1 GLN 233 HG3 -0.22 0.40 -0.07 -0.04 2.39 2.45 1x81B1 GLN 233 HE21 -0.06 -0.11 -0.11 -0.04 6.97 6.65 1x81B1 GLN 233 HE22 -0.12 0.59 0.08 -0.04 7.69 8.20 1x81B1 ASN 234 H -0.32 0.10 0.02 -0.55 8.53 7.78 1x81B1 ASN 234 HA -0.08 0.35 0.93 -0.75 4.76 5.20 1x81B1 ASN 234 HB2 -0.03 -0.07 0.11 -0.04 2.88 2.85 1x81B1 ASN 234 HB3 -0.19 0.11 -0.13 -0.04 2.79 2.54 1x81B1 ASN 234 HD21 -1.06 -0.10 -0.04 -0.04 7.03 5.79 1x81B1 ASN 234 HD22 -0.60 0.08 -0.07 -0.04 7.74 7.11 1x81B1 TRP 235 H 0.22 0.18 0.10 -0.55 7.97 7.93 1x81B1 TRP 235 HA -0.04 0.14 0.28 -0.75 4.62 4.24 1x81B1 TRP 235 HB2 -0.01 0.05 0.09 -0.04 3.23 3.32 1x81B1 TRP 235 HB3 -0.03 0.04 0.12 -0.04 3.23 3.32 1x81B1 TRP 235 HD1 -0.05 0.03 0.05 -0.04 7.22 7.21 1x81B1 TRP 235 HE1 -0.03 0.04 -0.04 -0.04 10.20 10.14 1x81B1 TRP 235 HE3 0.02 0.05 -0.24 -0.04 7.59 7.38 1x81B1 TRP 235 HZ2 0.01 0.01 -0.02 -0.04 7.44 7.39 1x81B1 TRP 235 HZ3 0.04 0.03 -0.04 -0.04 7.13 7.11 1x81B1 TRP 235 HH2 0.03 0.01 -0.02 -0.04 7.19 7.17 1x81B1 GLU 236 H -0.64 -0.05 -0.54 -0.55 8.60 6.81 1x81B1 GLU 236 HA -0.08 0.20 0.63 -0.75 4.29 4.29 1x81B1 GLU 236 HB2 -0.74 -0.14 0.05 -0.04 2.09 1.23 1x81B1 GLU 236 HB3 -0.13 0.05 0.06 -0.04 1.99 1.94 1x81B1 GLU 236 HG2 -0.64 0.10 0.02 -0.04 2.34 1.77 1x81B1 GLU 236 HG3 -2.13 -0.03 -0.05 -0.04 2.34 0.09 1x81B1 GLY 237 H -0.29 0.39 -0.08 -0.55 8.43 7.91 1x81B1 GLY 237 HA2 -0.09 -0.00 0.20 -0.51 4.01 3.61 1x81B1 GLY 237 HA3 -0.00 0.48 0.70 -0.51 4.01 4.68 1x81B1 GLY 238 H -0.97 -0.09 -0.31 -0.55 8.43 6.52 1x81B1 GLY 238 HA2 -0.73 0.15 0.44 -0.51 4.01 3.35 1x81B1 GLY 238 HA3 -2.11 -0.06 0.31 -0.51 4.01 1.64 1x81B1 ILE 239 H -0.70 0.18 0.23 -0.55 8.25 7.41 1x81B1 ILE 239 HA -0.33 0.32 0.73 -0.75 4.18 4.14 1x81B1 ILE 239 HB -0.18 -0.15 -0.08 -0.04 1.89 1.44 1x81B1 ILE 239 HG12 -0.22 0.15 -0.20 -0.04 1.49 1.18 1x81B1 ILE 239 HG13 -0.24 -0.11 -0.39 -0.04 1.21 0.43 1x81B1 ILE 239 HG23 -0.19 0.04 -0.18 -0.04 0.93 0.56 1x81B1 ILE 239 HD13 -0.13 0.02 -0.08 -0.04 0.88 0.65 1x81B1 GLY 240 H -0.29 0.61 0.16 -0.55 8.43 8.37 1x81B1 GLY 240 HA2 -0.22 0.10 0.90 -0.51 4.01 4.28 1x81B1 GLY 240 HA3 -0.27 0.16 0.19 -0.51 4.01 3.58 1x81B1 GLY 241 H -0.67 0.16 0.13 -0.55 8.43 7.51 1x81B1 GLY 241 HA2 -1.14 -0.09 0.42 -0.51 4.01 2.69 1x81B1 GLY 241 HA3 -0.91 0.04 0.37 -0.51 4.01 3.00 1x81B1 VAL 242 H -0.22 0.21 0.03 -0.55 8.24 7.71 1x81B1 VAL 242 HA -0.01 0.20 0.71 -0.75 4.13 4.27 1x81B1 VAL 242 HB 0.12 0.11 0.04 -0.04 2.12 2.35 1x81B1 VAL 242 HG13 0.15 -0.03 -0.06 -0.04 0.97 0.99 1x81B1 VAL 242 HG23 -0.03 -0.01 -0.10 -0.04 0.95 0.76 1x81B1 PRO 243 HA -0.21 -0.01 0.39 -0.51 4.44 4.09 1x81B1 PRO 243 HB2 -0.09 -0.04 0.10 -0.04 2.28 2.21 1x81B1 PRO 243 HB3 -0.16 0.13 0.09 -0.04 2.02 2.04 1x81B1 PRO 243 HG2 -0.35 0.03 0.02 -0.04 2.03 1.70 1x81B1 PRO 243 HG3 -0.51 0.16 -0.21 -0.04 2.03 1.43 1x81B1 PRO 243 HD2 0.00 0.09 0.12 -0.04 3.68 3.85 1x81B1 PRO 243 HD3 -0.49 0.13 0.15 -0.04 3.65 3.40 1x81B1 GLY 244 H -0.12 0.15 0.14 -0.55 8.43 8.06 1x81B1 GLY 244 HA2 -0.01 -0.02 0.32 -0.51 4.01 3.79 1x81B1 GLY 244 HA3 -0.02 0.18 0.78 -0.51 4.01 4.44 1x81B1 MET 245 H -0.13 0.21 -0.00 -0.55 8.47 8.00 1x81B1 MET 245 HA -0.04 0.16 0.82 -0.75 4.52 4.70 1x81B1 MET 245 HB2 -0.19 -0.09 0.11 -0.04 2.15 1.94 1x81B1 MET 245 HB3 -0.13 0.01 0.09 -0.04 2.03 1.96 1x81B1 MET 245 HG2 -0.08 0.25 -0.07 -0.04 2.63 2.69 1x81B1 MET 245 HG3 -0.14 -0.18 0.08 -0.04 2.56 2.28 1x81B1 MET 245 HE3 -0.02 -0.05 0.08 -0.04 2.10 2.07 1x81B1 GLU 246 H -0.03 0.10 0.15 -0.55 8.60 8.28 1x81B1 GLU 246 HA -0.16 0.01 0.38 -0.75 4.29 3.76 1x81B1 GLU 246 HB2 0.01 0.04 0.13 -0.04 2.09 2.23 1x81B1 GLU 246 HB3 0.01 -0.05 0.10 -0.04 1.99 2.02 1x81B1 GLU 246 HG2 0.00 0.25 -0.22 -0.04 2.34 2.34 1x81B1 GLU 246 HG3 -0.07 -0.11 0.10 -0.04 2.34 2.22 1x81B1 ALA 247 H -0.33 0.04 0.13 -0.55 8.40 7.70 1x81B1 ALA 247 HA -0.41 0.14 0.15 -0.75 4.34 3.47 1x81B1 ALA 247 HB3 -0.88 -0.04 0.05 -0.04 1.41 0.50 1x81B1 HIS 248 H -0.13 0.75 0.43 -0.55 8.41 8.92 1x81B1 HIS 248 HA 0.20 0.39 0.96 -0.75 4.63 5.43 1x81B1 HIS 248 HB2 0.12 0.15 -0.16 -0.04 3.26 3.34 1x81B1 HIS 248 HB3 0.37 -0.13 0.12 -0.04 3.20 3.51 1x81B1 HIS 248 HD2 0.14 0.08 -0.02 -0.04 6.97 7.12 1x81B1 HIS 248 HE1 0.30 0.04 0.05 -0.04 7.75 8.09 1x81B1 GLY 249 H -0.12 0.50 0.27 -0.55 8.43 8.53 1x81B1 GLY 249 HA2 0.37 0.12 0.35 -0.51 4.01 4.34 1x81B1 GLY 249 HA3 0.13 0.08 0.27 -0.51 4.01 3.98 1x81B1 GLY 250 H 0.82 0.12 -0.06 -0.55 8.43 8.76 1x81B1 GLY 250 HA2 -1.02 0.08 0.49 -0.51 4.01 3.05 1x81B1 GLY 250 HA3 -0.67 0.05 0.31 -0.51 4.01 3.18 1x81B1 TYR 251 H -0.11 0.07 -0.22 -0.55 8.29 7.47 1x81B1 TYR 251 HA -0.13 0.02 0.37 -0.75 4.56 4.06 1x81B1 TYR 251 HB2 -0.09 0.19 -0.06 -0.04 3.06 3.05 1x81B1 TYR 251 HB3 -0.10 0.11 -0.28 -0.04 2.98 2.68 1x81B1 TYR 251 HD2 -0.14 -0.04 0.01 -0.04 7.15 6.94 1x81B1 TYR 251 HE2 -0.16 0.03 0.01 -0.04 6.85 6.68 1x81B1 THR 252 H 0.12 0.73 0.09 -0.55 8.28 8.68 1x81B1 THR 252 HA -0.08 0.00 0.38 -0.75 4.39 3.94 1x81B1 THR 252 HB 0.21 0.06 0.09 -0.04 4.32 4.63 1x81B1 THR 252 HG23 0.06 0.01 -0.06 -0.04 1.22 1.19 1x81B1 PHE 253 H 0.14 0.39 -0.39 -0.55 8.34 7.93 1x81B1 PHE 253 HA -0.09 0.05 0.50 -0.75 4.62 4.33 1x81B1 PHE 253 HB2 0.09 0.24 0.22 -0.04 3.15 3.65 1x81B1 PHE 253 HB3 -0.09 0.06 0.21 -0.04 3.06 3.20 1x81B1 PHE 253 HD2 -0.20 -0.03 -0.17 -0.04 7.28 6.84 1x81B1 PHE 253 HE2 -0.18 0.14 -0.02 -0.04 7.38 7.28 1x81B1 PHE 253 HZ 0.29 0.13 -0.04 -0.04 7.32 7.66 1x81B1 CYS 254 H -0.01 0.34 -0.01 -0.55 8.50 8.27 1x81B1 CYS 254 HA -0.71 0.06 0.34 -0.75 4.58 3.51 1x81B1 CYS 254 HB2 -0.02 0.04 0.11 -0.04 2.97 3.06 1x81B1 CYS 254 HB3 0.05 -0.08 -0.07 -0.04 2.97 2.82 1x81B1 GLY 255 H -0.10 0.52 -0.44 -0.55 8.43 7.87 1x81B1 GLY 255 HA2 -0.04 0.02 0.35 -0.51 4.01 3.83 1x81B1 GLY 255 HA3 -0.09 0.06 0.22 -0.51 4.01 3.69 1x81B1 LEU 256 H -0.18 0.45 -0.03 -0.55 8.37 8.06 1x81B1 LEU 256 HA -0.13 0.01 0.39 -0.75 4.35 3.87 1x81B1 LEU 256 HB2 -0.13 0.06 0.17 -0.04 1.64 1.70 1x81B1 LEU 256 HB3 -0.25 0.08 0.22 -0.04 1.64 1.64 1x81B1 LEU 256 HG -0.13 -0.04 -0.15 -0.04 1.64 1.28 1x81B1 LEU 256 HD13 -0.06 -0.01 -0.00 -0.04 0.93 0.81 1x81B1 LEU 256 HD23 -0.07 -0.00 -0.01 -0.04 0.89 0.77 1x81B1 ALA 257 H -0.58 0.67 0.04 -0.55 8.40 7.99 1x81B1 ALA 257 HA -0.31 -0.03 0.34 -0.75 4.34 3.60 1x81B1 ALA 257 HB3 -0.94 0.03 0.07 -0.04 1.41 0.53 1x81B1 ALA 258 H -0.25 0.35 -0.59 -0.55 8.40 7.37 1x81B1 ALA 258 HA 0.03 0.02 0.45 -0.75 4.34 4.10 1x81B1 ALA 258 HB3 0.03 0.03 0.05 -0.04 1.41 1.48 1x81B1 LEU 259 H -0.10 0.59 -0.05 -0.55 8.37 8.26 1x81B1 LEU 259 HA -0.04 0.02 0.37 -0.75 4.35 3.95 1x81B1 LEU 259 HB2 -0.07 0.09 0.12 -0.04 1.64 1.73 1x81B1 LEU 259 HB3 -0.04 -0.20 -0.31 -0.04 1.64 1.05 1x81B1 LEU 259 HG -0.03 0.15 -0.02 -0.04 1.64 1.70 1x81B1 LEU 259 HD13 -0.05 -0.00 -0.18 -0.04 0.93 0.66 1x81B1 LEU 259 HD23 0.01 0.02 -0.02 -0.04 0.89 0.86 1x81B1 VAL 260 H -0.11 0.99 -0.02 -0.55 8.24 8.56 1x81B1 VAL 260 HA -0.04 -0.15 0.33 -0.75 4.13 3.52 1x81B1 VAL 260 HB -0.10 0.12 0.03 -0.04 2.12 2.13 1x81B1 VAL 260 HG13 -0.02 -0.01 -0.06 -0.04 0.97 0.85 1x81B1 VAL 260 HG23 -0.10 0.07 -0.12 -0.04 0.95 0.77 1x81B1 ILE 261 H -0.08 0.39 -0.48 -0.55 8.25 7.53 1x81B1 ILE 261 HA -0.01 0.04 0.45 -0.75 4.18 3.91 1x81B1 ILE 261 HB -0.11 0.13 0.11 -0.04 1.89 1.98 1x81B1 ILE 261 HG12 -0.12 -0.09 -0.02 -0.04 1.49 1.22 1x81B1 ILE 261 HG13 -0.10 0.41 0.14 -0.04 1.21 1.61 1x81B1 ILE 261 HG23 -0.03 -0.02 -0.16 -0.04 0.93 0.69 1x81B1 ILE 261 HD13 -0.03 -0.04 -0.10 -0.04 0.88 0.67 1x81B1 LEU 262 H -0.09 0.43 -0.10 -0.55 8.37 8.07 1x81B1 LEU 262 HA -0.07 0.04 0.33 -0.75 4.35 3.91 1x81B1 LEU 262 HB2 -0.04 -0.01 0.04 -0.04 1.64 1.58 1x81B1 LEU 262 HB3 -0.01 -0.07 0.06 -0.04 1.64 1.58 1x81B1 LEU 262 HG -0.20 0.21 -0.02 -0.04 1.64 1.58 1x81B1 LEU 262 HD13 0.03 -0.03 -0.10 -0.04 0.93 0.79 1x81B1 LEU 262 HD23 -0.52 -0.01 -0.08 -0.04 0.89 0.24 1x81B1 LYS 263 H -0.02 0.14 -1.10 -0.55 8.42 6.88 1x81B1 LYS 263 HA 0.00 -0.08 0.31 -0.75 4.32 3.80 1x81B1 LYS 263 HB2 0.02 0.13 -0.04 -0.04 1.87 1.94 1x81B1 LYS 263 HB3 0.02 -0.09 0.13 -0.04 1.79 1.81 1x81B1 LYS 263 HG2 0.02 -0.05 0.05 -0.04 1.46 1.44 1x81B1 LYS 263 HG3 0.01 0.31 -0.14 -0.04 1.46 1.60 1x81B1 LYS 263 HD2 0.03 -0.01 -0.05 -0.04 1.69 1.62 1x81B1 LYS 263 HD3 0.03 -0.07 0.00 -0.04 1.68 1.60 1x81B1 LYS 263 HE2 0.04 -0.05 0.03 -0.04 2.99 2.97 1x81B1 LYS 263 HE3 0.04 0.14 0.05 -0.04 2.99 3.17 1x81B1 LYS 264 H -0.01 0.11 -0.08 -0.55 8.42 7.88 1x81B1 LYS 264 HA 0.01 0.14 0.49 -0.75 4.32 4.21 1x81B1 LYS 264 HB2 -0.00 -0.00 -0.12 -0.04 1.87 1.70 1x81B1 LYS 264 HB3 0.01 -0.09 0.13 -0.04 1.79 1.79 1x81B1 LYS 264 HG2 0.02 0.46 -0.62 -0.04 1.46 1.27 1x81B1 LYS 264 HG3 0.03 -0.14 -0.10 -0.04 1.46 1.21 1x81B1 LYS 264 HD2 0.02 -0.11 0.02 -0.04 1.69 1.58 1x81B1 LYS 264 HD3 0.02 0.01 0.15 -0.04 1.68 1.82 1x81B1 LYS 264 HE2 0.03 -0.06 0.04 -0.04 2.99 2.95 1x81B1 LYS 264 HE3 0.03 0.20 0.07 -0.04 2.99 3.26 1x81B1 GLU 265 H -0.01 0.18 -0.00 -0.55 8.60 8.21 1x81B1 GLU 265 HA -0.03 0.06 0.25 -0.75 4.29 3.81 1x81B1 GLU 265 HB2 -0.00 0.04 -0.05 -0.04 2.09 2.04 1x81B1 GLU 265 HB3 -0.02 0.00 0.00 -0.04 1.99 1.94 1x81B1 GLU 265 HG2 -0.01 0.07 -0.02 -0.04 2.34 2.34 1x81B1 GLU 265 HG3 -0.03 -0.01 -0.04 -0.04 2.34 2.21 1x81B1 ARG 266 H -0.00 0.06 -0.53 -0.55 8.46 7.44 1x81B1 ARG 266 HA -0.00 0.08 0.46 -0.75 4.34 4.12 1x81B1 ARG 266 HB2 0.00 0.02 -0.05 -0.04 1.90 1.84 1x81B1 ARG 266 HB3 0.00 0.04 0.03 -0.04 1.80 1.83 1x81B1 ARG 266 HG2 0.01 0.01 -0.05 -0.04 1.67 1.60 1x81B1 ARG 266 HG3 0.01 -0.14 -0.07 -0.04 1.67 1.43 1x81B1 ARG 266 HD2 0.02 0.05 -0.08 -0.04 3.22 3.17 1x81B1 ARG 266 HD3 0.01 0.02 -0.06 -0.04 3.22 3.15 1x81B1 SER 267 H -0.01 0.79 -0.21 -0.55 8.46 8.49 1x81B1 SER 267 HA -0.01 -0.01 0.30 -0.75 4.49 4.02 1x81B1 SER 267 HB2 -0.01 0.09 0.05 -0.04 3.95 4.03 1x81B1 SER 267 HB3 -0.01 -0.05 0.06 -0.04 3.93 3.89 1x81B1 LEU 268 H -0.02 0.23 -0.85 -0.55 8.37 7.19 1x81B1 LEU 268 HA -0.05 0.18 0.78 -0.75 4.35 4.52 1x81B1 LEU 268 HB2 -0.03 0.11 -0.00 -0.04 1.64 1.67 1x81B1 LEU 268 HB3 -0.05 -0.07 -0.09 -0.04 1.64 1.38 1x81B1 LEU 268 HG -0.05 0.01 -0.12 -0.04 1.64 1.44 1x81B1 LEU 268 HD13 -0.07 -0.02 -0.08 -0.04 0.93 0.72 1x81B1 LEU 268 HD23 -0.09 0.02 -0.11 -0.04 0.89 0.67 1x81B1 ASN 269 H -0.04 0.22 0.06 -0.55 8.53 8.23 1x81B1 ASN 269 HA -0.01 0.15 0.59 -0.75 4.76 4.74 1x81B1 ASN 269 HB2 -0.02 0.12 0.14 -0.04 2.88 3.08 1x81B1 ASN 269 HB3 -0.03 0.03 0.24 -0.04 2.79 2.99 1x81B1 ASN 269 HD21 0.01 0.01 0.03 -0.04 7.03 7.04 1x81B1 ASN 269 HD22 -0.00 0.09 0.04 -0.04 7.74 7.82 1x81B1 LEU 270 H -0.00 0.68 -0.14 -0.55 8.37 8.36 1x81B1 LEU 270 HA 0.00 0.02 0.25 -0.75 4.35 3.88 1x81B1 LEU 270 HB2 0.01 0.03 0.06 -0.04 1.64 1.70 1x81B1 LEU 270 HB3 0.02 -0.04 0.05 -0.04 1.64 1.63 1x81B1 LEU 270 HG -0.00 0.26 0.05 -0.04 1.64 1.91 1x81B1 LEU 270 HD13 0.01 -0.04 -0.18 -0.04 0.93 0.68 1x81B1 LEU 270 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.83 1x81B1 LYS 271 H 0.02 0.10 -0.43 -0.55 8.42 7.55 1x81B1 LYS 271 HA 0.05 0.12 0.49 -0.75 4.32 4.22 1x81B1 LYS 271 HB2 0.03 0.02 0.06 -0.04 1.87 1.94 1x81B1 LYS 271 HB3 0.03 0.02 0.02 -0.04 1.79 1.82 1x81B1 LYS 271 HG2 0.05 -0.02 0.03 -0.04 1.46 1.47 1x81B1 LYS 271 HG3 0.04 0.03 0.01 -0.04 1.46 1.49 1x81B1 LYS 271 HD2 0.03 0.02 -0.03 -0.04 1.69 1.67 1x81B1 LYS 271 HD3 0.03 0.01 -0.02 -0.04 1.68 1.66 1x81B1 LYS 271 HE2 0.04 -0.01 -0.17 -0.04 2.99 2.81 1x81B1 LYS 271 HE3 0.05 -0.01 -0.12 -0.04 2.99 2.86 1x81B1 SER 272 H 0.03 0.22 0.00 -0.55 8.46 8.16 1x81B1 SER 272 HA 0.07 0.08 0.43 -0.75 4.49 4.32 1x81B1 SER 272 HB2 0.05 0.06 0.07 -0.04 3.95 4.09 1x81B1 SER 272 HB3 0.03 -0.03 0.10 -0.04 3.93 3.99 1x81B1 LEU 273 H 0.04 0.21 -0.57 -0.55 8.37 7.50 1x81B1 LEU 273 HA 0.08 0.18 0.35 -0.75 4.35 4.20 1x81B1 LEU 273 HB2 -0.02 0.11 0.03 -0.04 1.64 1.73 1x81B1 LEU 273 HB3 0.03 0.08 0.12 -0.04 1.64 1.83 1x81B1 LEU 273 HG 0.08 -0.05 -0.22 -0.04 1.64 1.41 1x81B1 LEU 273 HD13 0.05 -0.01 -0.03 -0.04 0.93 0.89 1x81B1 LEU 273 HD23 -0.02 0.00 -0.03 -0.04 0.89 0.80 1x81B1 LEU 274 H 0.08 0.55 0.04 -0.55 8.37 8.50 1x81B1 LEU 274 HA 0.12 -0.06 0.32 -0.75 4.35 3.98 1x81B1 LEU 274 HB2 0.09 0.03 0.17 -0.04 1.64 1.89 1x81B1 LEU 274 HB3 0.08 0.12 0.18 -0.04 1.64 1.99 1x81B1 LEU 274 HG 0.10 0.02 -0.17 -0.04 1.64 1.55 1x81B1 LEU 274 HD13 0.14 -0.03 0.04 -0.04 0.93 1.04 1x81B1 LEU 274 HD23 0.09 0.00 -0.02 -0.04 0.89 0.93 1x81B1 GLN 275 H 0.11 0.42 -0.41 -0.55 8.47 8.05 1x81B1 GLN 275 HA 0.09 0.01 0.33 -0.75 4.36 4.03 1x81B1 GLN 275 HB2 0.09 0.17 0.11 -0.04 2.15 2.48 1x81B1 GLN 275 HB3 0.11 0.11 0.01 -0.04 2.02 2.21 1x81B1 GLN 275 HG2 0.07 -0.03 0.03 -0.04 2.40 2.42 1x81B1 GLN 275 HG3 0.07 -0.03 -0.01 -0.04 2.39 2.38 1x81B1 GLN 275 HE21 0.05 -0.01 0.01 -0.04 6.97 6.97 1x81B1 GLN 275 HE22 0.05 -0.01 0.02 -0.04 7.69 7.71 1x81B1 TRP 276 H 0.27 0.38 -0.35 -0.55 7.97 7.73 1x81B1 TRP 276 HA -0.01 0.03 0.46 -0.75 4.62 4.35 1x81B1 TRP 276 HB2 -0.05 0.33 0.10 -0.04 3.23 3.57 1x81B1 TRP 276 HB3 -0.04 0.06 0.08 -0.04 3.23 3.29 1x81B1 TRP 276 HD1 -0.12 0.13 0.01 -0.04 7.22 7.20 1x81B1 TRP 276 HE1 -0.17 -0.08 -0.03 -0.04 10.20 9.89 1x81B1 TRP 276 HE3 -0.05 0.10 -0.14 -0.04 7.59 7.46 1x81B1 TRP 276 HZ2 -0.15 0.11 -0.27 -0.04 7.44 7.10 1x81B1 TRP 276 HZ3 -0.06 0.02 -0.11 -0.04 7.13 6.94 1x81B1 TRP 276 HH2 -0.11 -0.10 -0.33 -0.04 7.19 6.61 1x81B1 VAL 277 H 0.32 0.59 -0.03 -0.55 8.24 8.57 1x81B1 VAL 277 HA -0.32 -0.05 0.24 -0.75 4.13 3.25 1x81B1 VAL 277 HB 0.10 -0.01 0.10 -0.04 2.12 2.26 1x81B1 VAL 277 HG13 -0.09 -0.03 -0.21 -0.04 0.97 0.60 1x81B1 VAL 277 HG23 0.23 0.04 -0.10 -0.04 0.95 1.08 1x81B1 THR 278 H 0.09 0.47 -0.04 -0.55 8.28 8.26 1x81B1 THR 278 HA 0.23 -0.07 0.33 -0.75 4.39 4.13 1x81B1 THR 278 HB 0.11 -0.03 0.05 -0.04 4.32 4.41 1x81B1 THR 278 HG23 0.16 0.01 0.08 -0.04 1.22 1.42 1x81B1 SER 279 H -0.05 0.36 -0.51 -0.55 8.46 7.72 1x81B1 SER 279 HA -0.05 0.02 0.48 -0.75 4.49 4.18 1x81B1 SER 279 HB2 -0.15 0.12 0.14 -0.04 3.95 4.03 1x81B1 SER 279 HB3 -0.08 -0.13 0.11 -0.04 3.93 3.79 1x81B1 ARG 280 H -0.21 0.70 -0.22 -0.55 8.46 8.17 1x81B1 ARG 280 HA -0.27 0.00 0.44 -0.75 4.34 3.75 1x81B1 ARG 280 HB2 -0.16 0.18 0.12 -0.04 1.90 2.00 1x81B1 ARG 280 HB3 -0.25 -0.06 0.04 -0.04 1.80 1.49 1x81B1 ARG 280 HG2 -1.11 0.39 -0.02 -0.04 1.67 0.89 1x81B1 ARG 280 HG3 -1.60 -0.15 -0.14 -0.04 1.67 -0.25 1x81B1 ARG 280 HD2 -0.69 -0.13 -0.35 -0.04 3.22 2.01 1x81B1 ARG 280 HD3 -0.41 -0.01 -0.24 -0.04 3.22 2.51 1x81B1 GLN 281 H -0.25 0.32 -0.25 -0.55 8.47 7.74 1x81B1 GLN 281 HA -1.16 -0.01 0.41 -0.75 4.36 2.84 1x81B1 GLN 281 HB2 -2.06 -0.09 0.01 -0.04 2.15 -0.03 1x81B1 GLN 281 HB3 -0.43 0.15 0.05 -0.04 2.02 1.75 1x81B1 GLN 281 HG2 -0.33 -0.02 -0.37 -0.04 2.40 1.64 1x81B1 GLN 281 HG3 -0.73 0.09 -0.26 -0.04 2.39 1.45 1x81B1 GLN 281 HE21 0.23 0.19 0.09 -0.04 6.97 7.44 1x81B1 GLN 281 HE22 -0.20 0.52 0.08 -0.04 7.69 8.05 1x81B1 MET 282 H -0.38 0.72 0.17 -0.55 8.47 8.42 1x81B1 MET 282 HA -0.12 0.16 0.67 -0.75 4.52 4.47 1x81B1 MET 282 HB2 -0.18 -0.23 0.22 -0.04 2.15 1.91 1x81B1 MET 282 HB3 -0.07 -0.12 0.09 -0.04 2.03 1.89 1x81B1 MET 282 HG2 -0.22 0.30 0.08 -0.04 2.63 2.74 1x81B1 MET 282 HG3 -0.16 -0.14 -0.02 -0.04 2.56 2.20 1x81B1 MET 282 HE3 -0.04 -0.05 0.01 -0.04 2.10 1.98 1x81B1 ARG 283 H -0.02 0.23 0.16 -0.55 8.46 8.28 1x81B1 ARG 283 HA 0.07 0.05 0.22 -0.75 4.34 3.92 1x81B1 ARG 283 HB2 0.10 0.04 0.04 -0.04 1.90 2.05 1x81B1 ARG 283 HB3 0.04 0.02 0.11 -0.04 1.80 1.94 1x81B1 ARG 283 HG2 0.02 -0.07 0.12 -0.04 1.67 1.69 1x81B1 ARG 283 HG3 0.08 0.09 -0.02 -0.04 1.67 1.78 1x81B1 ARG 283 HD2 0.01 -0.05 -0.06 -0.04 3.22 3.08 1x81B1 ARG 283 HD3 0.03 0.06 -0.04 -0.04 3.22 3.24 1x81B1 PHE 284 H 0.15 -0.15 -0.38 -0.55 8.34 7.40 1x81B1 PHE 284 HA -0.03 0.27 0.89 -0.75 4.62 5.00 1x81B1 PHE 284 HB2 -0.08 0.53 0.03 -0.04 3.15 3.59 1x81B1 PHE 284 HB3 -0.04 -0.24 0.11 -0.04 3.06 2.84 1x81B1 PHE 284 HD2 -0.36 -0.03 -0.02 -0.04 7.28 6.82 1x81B1 PHE 284 HE2 -0.15 0.14 -0.04 -0.04 7.38 7.29 1x81B1 PHE 284 HZ 0.03 0.00 -0.10 -0.04 7.32 7.22 1x81B1 GLU 285 H 0.02 -0.09 0.01 -0.55 8.60 7.99 1x81B1 GLU 285 HA -0.22 0.14 0.40 -0.75 4.29 3.85 1x81B1 GLU 285 HB2 -0.21 -0.04 0.15 -0.04 2.09 1.95 1x81B1 GLU 285 HB3 -0.41 -0.03 0.02 -0.04 1.99 1.52 1x81B1 GLU 285 HG2 -0.09 -0.03 0.01 -0.04 2.34 2.19 1x81B1 GLU 285 HG3 -0.08 0.10 0.00 -0.04 2.34 2.31 1x81B1 GLY 286 H -0.14 0.45 -0.06 -0.55 8.43 8.14 1x81B1 GLY 286 HA2 -0.08 -0.02 0.16 -0.51 4.01 3.56 1x81B1 GLY 286 HA3 -0.01 0.31 0.74 -0.51 4.01 4.54 1x81B1 GLY 287 H -0.61 0.02 -0.33 -0.55 8.43 6.96 1x81B1 GLY 287 HA2 -0.12 0.15 0.67 -0.51 4.01 4.20 1x81B1 GLY 287 HA3 -0.58 0.08 0.28 -0.51 4.01 3.29 1x81B1 PHE 288 H 0.18 0.21 0.15 -0.55 8.34 8.33 1x81B1 PHE 288 HA -0.16 0.22 0.96 -0.75 4.62 4.89 1x81B1 PHE 288 HB2 -0.05 0.28 0.18 -0.04 3.15 3.52 1x81B1 PHE 288 HB3 -0.17 0.08 -0.02 -0.04 3.06 2.91 1x81B1 PHE 288 HD2 -0.20 0.03 -0.10 -0.04 7.28 6.97 1x81B1 PHE 288 HE2 -0.32 0.11 -0.12 -0.04 7.38 7.00 1x81B1 PHE 288 HZ -0.09 -0.02 -0.08 -0.04 7.32 7.09 1x81B1 GLN 289 H -0.09 0.53 0.20 -0.55 8.47 8.57 1x81B1 GLN 289 HA -0.09 0.17 0.73 -0.75 4.36 4.42 1x81B1 GLN 289 HB2 -0.12 0.18 0.01 -0.04 2.15 2.18 1x81B1 GLN 289 HB3 -0.12 -0.05 -0.02 -0.04 2.02 1.80 1x81B1 GLN 289 HG2 -0.19 0.36 0.15 -0.04 2.40 2.68 1x81B1 GLN 289 HG3 -0.22 -0.18 -0.42 -0.04 2.39 1.52 1x81B1 GLN 289 HE21 -0.07 -0.31 0.14 -0.04 6.97 6.69 1x81B1 GLN 289 HE22 -0.09 0.30 0.15 -0.04 7.69 8.00 1x81B1 GLY 290 H -0.31 0.24 0.06 -0.55 8.43 7.87 1x81B1 GLY 290 HA2 -0.94 0.05 0.55 -0.51 4.01 3.16 1x81B1 GLY 290 HA3 -0.95 -0.04 0.28 -0.51 4.01 2.79 1x81B1 ARG 291 H -0.21 0.27 -0.07 -0.55 8.46 7.90 1x81B1 ARG 291 HA 0.06 0.12 0.56 -0.75 4.34 4.33 1x81B1 ARG 291 HB2 -0.05 -0.06 -0.07 -0.04 1.90 1.67 1x81B1 ARG 291 HB3 0.02 0.08 0.01 -0.04 1.80 1.87 1x81B1 ARG 291 HG2 0.03 0.56 0.29 -0.04 1.67 2.51 1x81B1 ARG 291 HG3 -0.30 -0.19 -0.42 -0.04 1.67 0.73 1x81B1 ARG 291 HD2 0.06 0.01 -0.05 -0.04 3.22 3.20 1x81B1 ARG 291 HD3 0.17 -0.06 -0.08 -0.04 3.22 3.20 1x81B1 CYS 292 H 0.07 0.09 0.06 -0.55 8.50 8.18 1x81B1 CYS 292 HA -0.09 0.07 0.35 -0.75 4.58 4.17 1x81B1 CYS 292 HB2 0.05 0.03 0.11 -0.04 2.97 3.11 1x81B1 CYS 292 HB3 0.06 -0.04 0.07 -0.04 2.97 3.02 1x81B1 ASN 293 H -0.03 0.13 0.17 -0.55 8.53 8.24 1x81B1 ASN 293 HA -0.01 -0.01 0.37 -0.75 4.76 4.35 1x81B1 ASN 293 HB2 0.03 0.10 -0.42 -0.04 2.88 2.56 1x81B1 ASN 293 HB3 0.02 -0.06 0.21 -0.04 2.79 2.92 1x81B1 ASN 293 HD21 0.04 0.04 -0.02 -0.04 7.03 7.04 1x81B1 ASN 293 HD22 0.06 0.00 -0.12 -0.04 7.74 7.63 1x81B1 LYS 294 H -0.04 0.30 0.06 -0.55 8.42 8.19 1x81B1 LYS 294 HA 0.00 0.04 0.56 -0.75 4.32 4.17 1x81B1 LYS 294 HB2 -0.05 0.09 -0.05 -0.04 1.87 1.82 1x81B1 LYS 294 HB3 -0.01 -0.05 0.01 -0.04 1.79 1.70 1x81B1 LYS 294 HG2 0.02 -0.01 0.14 -0.04 1.46 1.57 1x81B1 LYS 294 HG3 0.01 0.18 -0.26 -0.04 1.46 1.34 1x81B1 LYS 294 HD2 0.03 -0.00 -0.02 -0.04 1.69 1.66 1x81B1 LYS 294 HD3 -0.02 -0.08 -0.07 -0.04 1.68 1.47 1x81B1 LYS 294 HE2 0.06 -0.03 -0.01 -0.04 2.99 2.96 1x81B1 LYS 294 HE3 0.02 0.00 -0.01 -0.04 2.99 2.96 1x81B1 LEU 295 H 0.01 0.08 0.10 -0.55 8.37 8.02 1x81B1 LEU 295 HA -0.00 0.00 0.31 -0.75 4.35 3.90 1x81B1 LEU 295 HB2 0.04 -0.03 0.07 -0.04 1.64 1.68 1x81B1 LEU 295 HB3 0.04 0.13 0.08 -0.04 1.64 1.84 1x81B1 LEU 295 HG 0.02 -0.06 0.08 -0.04 1.64 1.64 1x81B1 LEU 295 HD13 0.03 0.01 0.02 -0.04 0.93 0.95 1x81B1 LEU 295 HD23 0.01 -0.02 -0.11 -0.04 0.89 0.73 1x81B1 VAL 296 H -0.01 0.03 0.14 -0.55 8.24 7.86 1x81B1 VAL 296 HA -0.04 0.15 0.39 -0.75 4.13 3.87 1x81B1 VAL 296 HB -0.14 -0.02 0.01 -0.04 2.12 1.92 1x81B1 VAL 296 HG13 -0.04 -0.01 -0.02 -0.04 0.97 0.85 1x81B1 VAL 296 HG23 -0.32 0.04 -0.20 -0.04 0.95 0.43 1x81B1 ASP 297 H 0.09 0.54 0.19 -0.55 8.40 8.66 1x81B1 ASP 297 HA 0.14 0.08 0.63 -0.75 4.63 4.73 1x81B1 ASP 297 HB2 0.21 0.09 -0.30 -0.04 2.71 2.67 1x81B1 ASP 297 HB3 0.53 -0.00 -0.15 -0.04 2.70 3.04 1x81B1 GLY 298 H 0.03 -0.11 0.12 -0.55 8.43 7.93 1x81B1 GLY 298 HA2 0.07 0.18 0.45 -0.51 4.01 4.20 1x81B1 GLY 298 HA3 -0.10 -0.03 0.57 -0.51 4.01 3.94 1x81B1 CYS 299 H -0.46 -0.03 -0.05 -0.55 8.50 7.41 1x81B1 CYS 299 HA -0.25 0.15 0.36 -0.75 4.58 4.08 1x81B1 CYS 299 HB2 -0.57 -0.34 0.24 -0.04 2.97 2.25 1x81B1 CYS 299 HB3 -0.65 0.05 0.10 -0.04 2.97 2.43 1x81B1 TYR 300 H -0.22 0.06 0.16 -0.55 8.29 7.75 1x81B1 TYR 300 HA 0.09 -0.12 0.31 -0.75 4.56 4.08 1x81B1 TYR 300 HB2 0.05 0.56 -0.36 -0.04 3.06 3.27 1x81B1 TYR 300 HB3 0.06 0.03 -0.12 -0.04 2.98 2.92 1x81B1 TYR 300 HD2 0.15 0.03 -0.19 -0.04 7.15 7.10 1x81B1 TYR 300 HE2 0.10 -0.03 -0.08 -0.04 6.85 6.79 1x81B1 SER 301 H -0.03 -0.02 -0.79 -0.55 8.46 7.08 1x81B1 SER 301 HA 0.03 0.15 0.75 -0.75 4.49 4.67 1x81B1 SER 301 HB2 0.01 0.06 0.15 -0.04 3.95 4.12 1x81B1 SER 301 HB3 0.07 -0.01 0.12 -0.04 3.93 4.06 1x81B1 PHE 302 H -0.08 -0.36 0.02 -0.55 8.34 7.37 1x81B1 PHE 302 HA -0.18 0.34 0.77 -0.75 4.62 4.80 1x81B1 PHE 302 HB2 -0.19 0.07 -0.14 -0.04 3.15 2.84 1x81B1 PHE 302 HB3 -0.50 -0.13 0.08 -0.04 3.06 2.47 1x81B1 PHE 302 HD2 -0.60 -0.02 -0.14 -0.04 7.28 6.48 1x81B1 PHE 302 HE2 -0.20 0.05 -0.13 -0.04 7.38 7.05 1x81B1 PHE 302 HZ 0.21 0.09 -0.17 -0.04 7.32 7.41 1x81B1 TRP 303 H -0.14 -0.21 0.14 -0.55 7.97 7.21 1x81B1 TRP 303 HA -0.47 0.23 0.37 -0.75 4.62 4.00 1x81B1 TRP 303 HB2 0.23 -0.15 0.04 -0.04 3.23 3.31 1x81B1 TRP 303 HB3 0.12 0.18 -0.26 -0.04 3.23 3.22 1x81B1 TRP 303 HD1 -0.68 -0.05 0.02 -0.04 7.22 6.47 1x81B1 TRP 303 HE1 -0.35 0.03 0.00 -0.04 10.20 9.84 1x81B1 TRP 303 HE3 -0.87 0.08 -0.02 -0.04 7.59 6.74 1x81B1 TRP 303 HZ2 -0.32 0.00 -0.02 -0.04 7.44 7.06 1x81B1 TRP 303 HZ3 -0.38 0.12 -0.08 -0.04 7.13 6.75 1x81B1 TRP 303 HH2 0.34 0.07 -0.06 -0.04 7.19 7.50 1x81B1 GLN 304 H -0.09 -0.13 -0.55 -0.55 8.47 7.16 1x81B1 GLN 304 HA -0.12 0.24 0.82 -0.75 4.36 4.56 1x81B1 GLN 304 HB2 -0.68 0.21 0.11 -0.04 2.15 1.75 1x81B1 GLN 304 HB3 -0.81 0.08 -0.10 -0.04 2.02 1.15 1x81B1 GLN 304 HG2 0.09 -0.29 -0.19 -0.04 2.40 1.98 1x81B1 GLN 304 HG3 -0.13 0.20 -0.08 -0.04 2.39 2.34 1x81B1 GLN 304 HE21 -0.02 -0.02 -0.04 -0.04 6.97 6.85 1x81B1 GLN 304 HE22 -0.37 0.04 0.08 -0.04 7.69 7.41 1x81B1 ALA 305 H -0.84 0.24 -0.16 -0.55 8.40 7.09 1x81B1 ALA 305 HA -0.85 0.05 0.34 -0.75 4.34 3.12 1x81B1 ALA 305 HB3 -0.89 0.09 -0.02 -0.04 1.41 0.54 1x81B1 GLY 306 H -0.36 -0.10 -0.74 -0.55 8.43 6.68 1x81B1 GLY 306 HA2 -0.22 0.07 0.28 -0.51 4.01 3.63 1x81B1 GLY 306 HA3 -0.67 0.30 0.28 -0.51 4.01 3.41 1x81B1 LEU 307 H -0.19 0.44 -0.94 -0.55 8.37 7.13 1x81B1 LEU 307 HA -0.06 0.09 0.66 -0.75 4.35 4.29 1x81B1 LEU 307 HB2 -0.06 0.34 0.09 -0.04 1.64 1.97 1x81B1 LEU 307 HB3 0.00 -0.12 -0.08 -0.04 1.64 1.41 1x81B1 LEU 307 HG 0.12 0.11 -0.09 -0.04 1.64 1.74 1x81B1 LEU 307 HD13 0.14 -0.05 -0.08 -0.04 0.93 0.89 1x81B1 LEU 307 HD23 -0.06 0.01 0.02 -0.04 0.89 0.82 1x81B1 LEU 308 H -0.09 0.35 -0.01 -0.55 8.37 8.08 1x81B1 LEU 308 HA 0.06 -0.03 0.37 -0.75 4.35 4.00 1x81B1 LEU 308 HB2 0.18 0.20 0.11 -0.04 1.64 2.09 1x81B1 LEU 308 HB3 0.24 -0.19 0.07 -0.04 1.64 1.72 1x81B1 LEU 308 HG 0.08 0.07 0.05 -0.04 1.64 1.79 1x81B1 LEU 308 HD13 0.64 -0.03 -0.24 -0.04 0.93 1.26 1x81B1 LEU 308 HD23 0.14 -0.02 -0.06 -0.04 0.89 0.91 1x81B1 PRO 309 HA -0.85 0.07 0.44 -0.51 4.44 3.59 1x81B1 PRO 309 HB2 -0.32 0.03 0.03 -0.04 2.28 1.98 1x81B1 PRO 309 HB3 -0.80 0.08 0.11 -0.04 2.02 1.36 1x81B1 PRO 309 HG2 -0.47 0.07 0.05 -0.04 2.03 1.63 1x81B1 PRO 309 HG3 -1.62 0.05 0.04 -0.04 2.03 0.46 1x81B1 PRO 309 HD2 -0.25 0.32 -0.68 -0.04 3.68 3.02 1x81B1 PRO 309 HD3 -0.30 0.36 0.02 -0.04 3.65 3.70 1x81B1 LEU 310 H -0.14 0.28 -0.33 -0.55 8.37 7.63 1x81B1 LEU 310 HA -0.05 0.03 0.39 -0.75 4.35 3.97 1x81B1 LEU 310 HB2 -0.09 0.11 0.20 -0.04 1.64 1.82 1x81B1 LEU 310 HB3 -0.10 -0.09 -0.02 -0.04 1.64 1.39 1x81B1 LEU 310 HG -0.10 0.23 0.14 -0.04 1.64 1.87 1x81B1 LEU 310 HD13 -0.36 -0.01 0.01 -0.04 0.93 0.52 1x81B1 LEU 310 HD23 -0.06 -0.01 -0.17 -0.04 0.89 0.60 1x81B1 LEU 311 H -0.00 0.59 0.03 -0.55 8.37 8.44 1x81B1 LEU 311 HA 0.03 -0.04 0.35 -0.75 4.35 3.94 1x81B1 LEU 311 HB2 0.09 0.08 0.08 -0.04 1.64 1.85 1x81B1 LEU 311 HB3 0.08 -0.03 0.02 -0.04 1.64 1.68 1x81B1 LEU 311 HG 0.02 0.06 -0.01 -0.04 1.64 1.67 1x81B1 LEU 311 HD13 0.08 -0.02 -0.07 -0.04 0.93 0.89 1x81B1 LEU 311 HD23 0.03 -0.00 0.04 -0.04 0.89 0.91 1x81B1 HIS 312 H 0.18 0.46 -0.53 -0.55 8.41 7.98 1x81B1 HIS 312 HA 0.15 -0.01 0.37 -0.75 4.63 4.39 1x81B1 HIS 312 HB2 0.21 0.18 0.18 -0.04 3.26 3.78 1x81B1 HIS 312 HB3 0.17 0.08 0.15 -0.04 3.20 3.56 1x81B1 HIS 312 HD2 0.32 -0.10 -0.01 -0.04 6.97 7.14 1x81B1 HIS 312 HE1 0.37 0.16 -0.08 -0.04 7.75 8.15 1x81B1 ARG 313 H 0.13 0.49 0.05 -0.55 8.46 8.58 1x81B1 ARG 313 HA 0.03 0.02 0.32 -0.75 4.34 3.95 1x81B1 ARG 313 HB2 0.02 0.09 0.15 -0.04 1.90 2.13 1x81B1 ARG 313 HB3 0.02 -0.04 0.05 -0.04 1.80 1.79 1x81B1 ARG 313 HG2 0.02 -0.03 0.10 -0.04 1.67 1.72 1x81B1 ARG 313 HG3 0.02 0.25 0.16 -0.04 1.67 2.06 1x81B1 ARG 313 HD2 -0.01 -0.04 0.01 -0.04 3.22 3.15 1x81B1 ARG 313 HD3 -0.00 -0.01 0.03 -0.04 3.22 3.19 1x81B1 ALA 314 H 0.05 0.37 -0.40 -0.55 8.40 7.88 1x81B1 ALA 314 HA 0.04 0.05 0.51 -0.75 4.34 4.19 1x81B1 ALA 314 HB3 0.02 -0.01 0.04 -0.04 1.41 1.42 1x81B1 LEU 315 H 0.05 0.79 0.15 -0.55 8.37 8.81 1x81B1 LEU 315 HA 0.02 -0.07 0.35 -0.75 4.35 3.90 1x81B1 LEU 315 HB2 0.00 0.14 0.16 -0.04 1.64 1.90 1x81B1 LEU 315 HB3 0.00 -0.05 0.00 -0.04 1.64 1.56 1x81B1 LEU 315 HG 0.05 0.06 0.09 -0.04 1.64 1.79 1x81B1 LEU 315 HD13 0.07 -0.02 -0.07 -0.04 0.93 0.87 1x81B1 LEU 315 HD23 0.03 -0.03 -0.01 -0.04 0.89 0.83 1x81B1 HIS 316 H 0.10 0.62 -0.49 -0.55 8.41 8.10 1x81B1 HIS 316 HA -0.03 0.18 0.53 -0.75 4.63 4.55 1x81B1 HIS 316 HB2 -0.11 -0.03 -0.02 -0.04 3.26 3.06 1x81B1 HIS 316 HB3 -0.01 0.09 -0.02 -0.04 3.20 3.22 1x81B1 HIS 316 HD2 0.04 0.02 -0.03 -0.04 6.97 6.96 1x81B1 HIS 316 HE1 0.03 -0.04 -0.06 -0.04 7.75 7.64 1x81B1 ALA 317 H 0.14 0.39 -0.07 -0.55 8.40 8.31 1x81B1 ALA 317 HA 0.19 0.00 0.49 -0.75 4.34 4.26 1x81B1 ALA 317 HB3 0.07 -0.00 0.19 -0.04 1.41 1.64 1x81B1 GLN 318 H 0.03 0.34 -0.46 -0.55 8.47 7.84 1x81B1 GLN 318 HA 0.01 0.09 0.56 -0.75 4.36 4.27 1x81B1 GLN 318 HB2 0.00 0.07 -0.01 -0.04 2.15 2.17 1x81B1 GLN 318 HB3 0.00 -0.08 0.08 -0.04 2.02 1.99 1x81B1 GLN 318 HG2 0.02 -0.04 -0.08 -0.04 2.40 2.26 1x81B1 GLN 318 HG3 0.02 0.34 -0.06 -0.04 2.39 2.65 1x81B1 GLN 318 HE21 0.01 -0.07 -0.03 -0.04 6.97 6.84 1x81B1 GLN 318 HE22 0.01 0.08 -0.01 -0.04 7.69 7.73 1x81B1 GLY 319 H -0.06 0.33 -0.51 -0.55 8.43 7.64 1x81B1 GLY 319 HA2 -0.11 0.04 0.29 -0.51 4.01 3.71 1x81B1 GLY 319 HA3 -0.05 0.10 0.86 -0.51 4.01 4.41 1x81B1 ASP 320 H -0.03 0.11 -0.17 -0.55 8.40 7.76 1x81B1 ASP 320 HA -0.02 -0.03 0.38 -0.75 4.63 4.21 1x81B1 ASP 320 HB2 -0.01 -0.03 0.11 -0.04 2.71 2.74 1x81B1 ASP 320 HB3 -0.02 0.34 0.04 -0.04 2.70 3.01 1x81B1 PRO 321 HA -0.03 0.20 0.53 -0.51 4.44 4.64 1x81B1 PRO 321 HB2 -0.01 -0.00 0.09 -0.04 2.28 2.32 1x81B1 PRO 321 HB3 -0.02 0.05 0.08 -0.04 2.02 2.08 1x81B1 PRO 321 HG2 -0.01 0.01 -0.07 -0.04 2.03 1.93 1x81B1 PRO 321 HG3 -0.01 0.02 0.01 -0.04 2.03 2.01 1x81B1 PRO 321 HD2 -0.01 0.02 0.14 -0.04 3.68 3.79 1x81B1 PRO 321 HD3 -0.03 0.14 -0.04 -0.04 3.65 3.68 1x81B1 ALA 322 H -0.00 0.07 -0.42 -0.55 8.40 7.51 1x81B1 ALA 322 HA 0.01 0.25 0.84 -0.75 4.34 4.69 1x81B1 ALA 322 HB3 0.02 -0.01 0.04 -0.04 1.41 1.41 1x81B1 LEU 323 H 0.02 0.25 -0.33 -0.55 8.37 7.76 1x81B1 LEU 323 HA 0.09 0.00 0.56 -0.75 4.35 4.25 1x81B1 LEU 323 HB2 0.00 0.06 0.08 -0.04 1.64 1.74 1x81B1 LEU 323 HB3 -0.09 0.09 -0.06 -0.04 1.64 1.54 1x81B1 LEU 323 HG -0.06 0.06 -0.08 -0.04 1.64 1.52 1x81B1 LEU 323 HD13 -0.40 -0.01 -0.09 -0.04 0.93 0.38 1x81B1 LEU 323 HD23 -0.05 -0.03 -0.06 -0.04 0.89 0.71 1x81B1 SER 324 H 0.15 0.09 0.14 -0.55 8.46 8.29 1x81B1 SER 324 HA 0.02 0.01 0.30 -0.75 4.49 4.06 1x81B1 SER 324 HB2 0.01 0.05 0.12 -0.04 3.95 4.09 1x81B1 SER 324 HB3 0.04 0.23 0.08 -0.04 3.93 4.24 1x81B1 MET 325 H -0.05 0.06 0.19 -0.55 8.47 8.12 1x81B1 MET 325 HA 0.22 0.29 0.83 -0.75 4.52 5.10 1x81B1 MET 325 HB2 -0.03 -0.05 0.04 -0.04 2.15 2.06 1x81B1 MET 325 HB3 0.06 -0.02 0.13 -0.04 2.03 2.16 1x81B1 MET 325 HG2 0.10 0.14 -0.02 -0.04 2.63 2.81 1x81B1 MET 325 HG3 0.03 -0.02 0.01 -0.04 2.56 2.54 1x81B1 MET 325 HE3 -0.02 -0.01 -0.01 -0.04 2.10 2.02 1x81B1 SER 326 H -0.32 -0.07 -0.00 -0.55 8.46 7.52 1x81B1 SER 326 HA -0.66 0.24 0.88 -0.75 4.49 4.20 1x81B1 SER 326 HB2 -0.46 0.04 0.05 -0.04 3.95 3.53 1x81B1 SER 326 HB3 -0.31 -0.00 -0.05 -0.04 3.93 3.52 1x81B1 HIS 327 H -0.77 0.09 -0.10 -0.55 8.41 7.08 1x81B1 HIS 327 HA -0.86 0.20 0.67 -0.75 4.63 3.89 1x81B1 HIS 327 HB2 -0.28 -0.09 -0.03 -0.04 3.26 2.81 1x81B1 HIS 327 HB3 -0.26 0.13 0.09 -0.04 3.20 3.12 1x81B1 HIS 327 HD2 -0.19 -0.08 0.06 -0.04 6.97 6.71 1x81B1 HIS 327 HE1 -0.07 -0.03 -0.08 -0.04 7.75 7.53 1x81B1 TRP 328 H -0.14 0.12 0.11 -0.55 7.97 7.52 1x81B1 TRP 328 HA 0.07 0.14 0.46 -0.75 4.62 4.54 1x81B1 TRP 328 HB2 -0.63 -0.01 0.05 -0.04 3.23 2.60 1x81B1 TRP 328 HB3 -0.03 -0.11 0.08 -0.04 3.23 3.13 1x81B1 TRP 328 HD1 -0.09 -0.04 0.01 -0.04 7.22 7.06 1x81B1 TRP 328 HE1 0.11 0.52 0.17 -0.04 10.20 10.96 1x81B1 TRP 328 HE3 -0.21 -0.01 -0.07 -0.04 7.59 7.25 1x81B1 TRP 328 HZ2 -0.10 0.17 0.16 -0.04 7.44 7.63 1x81B1 TRP 328 HZ3 -0.59 0.03 -0.01 -0.04 7.13 6.51 1x81B1 TRP 328 HH2 -0.37 0.20 0.12 -0.04 7.19 7.10 1x81B1 MET 329 H 0.37 0.12 0.05 -0.55 8.47 8.46 1x81B1 MET 329 HA 0.14 0.26 0.78 -0.75 4.52 4.94 1x81B1 MET 329 HB2 0.28 0.02 0.03 -0.04 2.15 2.44 1x81B1 MET 329 HB3 0.24 -0.04 0.12 -0.04 2.03 2.31 1x81B1 MET 329 HG2 0.14 -0.01 0.14 -0.04 2.63 2.86 1x81B1 MET 329 HG3 0.13 0.03 0.05 -0.04 2.56 2.73 1x81B1 MET 329 HE3 0.22 0.01 -0.03 -0.04 2.10 2.26 1x81B1 PHE 330 H -0.06 0.18 -0.44 -0.55 8.34 7.47 1x81B1 PHE 330 HA 0.16 0.23 0.77 -0.75 4.62 5.02 1x81B1 PHE 330 HB2 0.39 0.03 0.02 -0.04 3.15 3.56 1x81B1 PHE 330 HB3 0.30 -0.01 -0.11 -0.04 3.06 3.19 1x81B1 PHE 330 HD2 0.19 0.05 -0.44 -0.04 7.28 7.04 1x81B1 PHE 330 HE2 0.06 0.06 -0.07 -0.04 7.38 7.40 1x81B1 PHE 330 HZ 0.24 0.12 -0.24 -0.04 7.32 7.40 1x81B1 HIS 331 H 0.35 0.21 0.05 -0.55 8.41 8.48 1x81B1 HIS 331 HA -0.02 0.07 0.49 -0.75 4.63 4.42 1x81B1 HIS 331 HB2 -0.06 0.10 0.11 -0.04 3.26 3.37 1x81B1 HIS 331 HB3 -0.03 0.02 0.15 -0.04 3.20 3.29 1x81B1 HIS 331 HD2 -0.31 0.08 -0.02 -0.04 6.97 6.67 1x81B1 HIS 331 HE1 -0.41 -0.01 0.01 -0.04 7.75 7.30 1x81B1 GLN 332 H -0.05 0.25 0.28 -0.55 8.47 8.41 1x81B1 GLN 332 HA 0.55 0.10 0.54 -0.75 4.36 4.80 1x81B1 GLN 332 HB2 0.07 -0.09 0.17 -0.04 2.15 2.26 1x81B1 GLN 332 HB3 0.16 0.44 0.20 -0.04 2.02 2.78 1x81B1 GLN 332 HG2 -0.57 -0.02 0.02 -0.04 2.40 1.80 1x81B1 GLN 332 HG3 -0.25 0.12 0.16 -0.04 2.39 2.38 1x81B1 GLN 332 HE21 -0.20 0.04 -0.04 -0.04 6.97 6.73 1x81B1 GLN 332 HE22 0.03 0.10 0.07 -0.04 7.69 7.85 1x81B1 GLN 333 H 0.09 0.11 0.07 -0.55 8.47 8.20 1x81B1 GLN 333 HA 0.11 0.10 0.40 -0.75 4.36 4.21 1x81B1 GLN 333 HB2 0.05 0.06 0.15 -0.04 2.15 2.37 1x81B1 GLN 333 HB3 0.26 -0.04 0.08 -0.04 2.02 2.28 1x81B1 GLN 333 HG2 0.07 -0.04 -0.01 -0.04 2.40 2.38 1x81B1 GLN 333 HG3 0.06 0.06 0.07 -0.04 2.39 2.54 1x81B1 GLN 333 HE21 0.08 0.04 0.01 -0.04 6.97 7.06 1x81B1 GLN 333 HE22 0.02 0.01 0.03 -0.04 7.69 7.72 1x81B1 ALA 334 H 0.36 0.06 -0.35 -0.55 8.40 7.92 1x81B1 ALA 334 HA -0.02 0.01 0.38 -0.75 4.34 3.96 1x81B1 ALA 334 HB3 -0.44 0.04 0.00 -0.04 1.41 0.97 1x81B1 LEU 335 H 0.22 0.28 -0.22 -0.55 8.37 8.11 1x81B1 LEU 335 HA 0.14 0.13 0.37 -0.75 4.35 4.23 1x81B1 LEU 335 HB2 0.26 0.10 0.17 -0.04 1.64 2.13 1x81B1 LEU 335 HB3 0.35 0.07 0.18 -0.04 1.64 2.20 1x81B1 LEU 335 HG 0.18 -0.05 -0.16 -0.04 1.64 1.56 1x81B1 LEU 335 HD13 0.19 -0.01 0.11 -0.04 0.93 1.18 1x81B1 LEU 335 HD23 0.03 -0.00 0.01 -0.04 0.89 0.89 1x81B1 GLN 336 H 0.19 0.66 -0.03 -0.55 8.47 8.75 1x81B1 GLN 336 HA 0.12 0.00 0.42 -0.75 4.36 4.15 1x81B1 GLN 336 HB2 0.12 0.08 0.14 -0.04 2.15 2.44 1x81B1 GLN 336 HB3 0.09 -0.03 -0.06 -0.04 2.02 1.99 1x81B1 GLN 336 HG2 0.13 -0.03 -0.00 -0.04 2.40 2.46 1x81B1 GLN 336 HG3 0.19 0.15 0.04 -0.04 2.39 2.73 1x81B1 GLN 336 HE21 0.08 0.15 -0.14 -0.04 6.97 7.02 1x81B1 GLN 336 HE22 0.14 0.29 -0.08 -0.04 7.69 8.00 1x81B1 GLU 337 H 0.10 0.55 -0.16 -0.55 8.60 8.55 1x81B1 GLU 337 HA 0.06 -0.01 0.35 -0.75 4.29 3.94 1x81B1 GLU 337 HB2 0.04 0.09 0.13 -0.04 2.09 2.31 1x81B1 GLU 337 HB3 -0.01 -0.00 0.05 -0.04 1.99 1.99 1x81B1 GLU 337 HG2 0.01 -0.02 0.05 -0.04 2.34 2.35 1x81B1 GLU 337 HG3 0.05 0.14 0.09 -0.04 2.34 2.58 1x81B1 TYR 338 H 0.21 0.28 -0.90 -0.55 8.29 7.33 1x81B1 TYR 338 HA 0.10 0.14 0.65 -0.75 4.56 4.70 1x81B1 TYR 338 HB2 0.06 0.16 0.03 -0.04 3.06 3.27 1x81B1 TYR 338 HB3 0.05 0.12 0.17 -0.04 2.98 3.28 1x81B1 TYR 338 HD2 0.03 0.10 -0.01 -0.04 7.15 7.23 1x81B1 TYR 338 HE2 -0.03 0.07 -0.12 -0.04 6.85 6.74 1x81B1 ILE 339 H 0.15 0.58 0.16 -0.55 8.25 8.59 1x81B1 ILE 339 HA -0.19 -0.01 0.35 -0.75 4.18 3.57 1x81B1 ILE 339 HB 0.04 0.05 0.12 -0.04 1.89 2.06 1x81B1 ILE 339 HG12 0.09 0.01 0.10 -0.04 1.49 1.65 1x81B1 ILE 339 HG13 0.19 0.16 0.17 -0.04 1.21 1.70 1x81B1 ILE 339 HG23 -0.04 0.03 -0.08 -0.04 0.93 0.80 1x81B1 ILE 339 HD13 0.09 0.00 -0.06 -0.04 0.88 0.87 1x81B1 LEU 340 H 0.03 0.61 -0.25 -0.55 8.37 8.21 1x81B1 LEU 340 HA 0.02 0.02 0.40 -0.75 4.35 4.04 1x81B1 LEU 340 HB2 0.05 0.17 -0.04 -0.04 1.64 1.78 1x81B1 LEU 340 HB3 0.06 -0.06 -0.17 -0.04 1.64 1.43 1x81B1 LEU 340 HG 0.04 -0.03 -0.08 -0.04 1.64 1.54 1x81B1 LEU 340 HD13 0.06 0.00 -0.22 -0.04 0.93 0.73 1x81B1 LEU 340 HD23 0.05 -0.02 -0.22 -0.04 0.89 0.67 1x81B1 MET 341 H -0.03 0.28 -0.44 -0.55 8.47 7.73 1x81B1 MET 341 HA -0.01 0.18 0.93 -0.75 4.52 4.87 1x81B1 MET 341 HB2 -0.03 -0.07 0.01 -0.04 2.15 2.01 1x81B1 MET 341 HB3 0.02 0.17 0.11 -0.04 2.03 2.30 1x81B1 MET 341 HG2 -0.46 -0.03 0.05 -0.04 2.63 2.14 1x81B1 MET 341 HG3 -0.75 -0.05 0.04 -0.04 2.56 1.76 1x81B1 MET 341 HE3 -0.05 -0.04 0.02 -0.04 2.10 1.98 1x81B1 CYS 342 H -0.21 0.46 0.03 -0.55 8.50 8.23 1x81B1 CYS 342 HA -0.15 0.21 0.97 -0.75 4.58 4.85 1x81B1 CYS 342 HB2 -0.74 0.05 -0.03 -0.04 2.97 2.21 1x81B1 CYS 342 HB3 -0.24 -0.12 0.10 -0.04 2.97 2.67 1x81B1 CYS 343 H -0.20 0.30 0.02 -0.55 8.50 8.07 1x81B1 CYS 343 HA -0.13 0.14 0.83 -0.75 4.58 4.67 1x81B1 CYS 343 HB2 -0.17 0.20 0.10 -0.04 2.97 3.06 1x81B1 CYS 343 HB3 -0.11 -0.19 0.09 -0.04 2.97 2.73 1x81B1 GLN 344 H -0.04 0.19 -0.13 -0.55 8.47 7.94 1x81B1 GLN 344 HA 0.03 0.13 0.83 -0.75 4.36 4.60 1x81B1 GLN 344 HB2 0.06 0.08 0.05 -0.04 2.15 2.30 1x81B1 GLN 344 HB3 0.16 0.03 -0.08 -0.04 2.02 2.09 1x81B1 GLN 344 HG2 0.09 -0.05 -0.09 -0.04 2.40 2.31 1x81B1 GLN 344 HG3 0.02 0.12 -0.03 -0.04 2.39 2.46 1x81B1 GLN 344 HE21 0.09 0.25 0.17 -0.04 6.97 7.44 1x81B1 GLN 344 HE22 0.08 0.17 0.12 -0.04 7.69 8.01 1x81B1 CYS 345 H 0.04 0.52 0.14 -0.55 8.50 8.65 1x81B1 CYS 345 HA -0.03 0.11 0.57 -0.75 4.58 4.49 1x81B1 CYS 345 HB2 -0.07 -0.09 -0.05 -0.04 2.97 2.72 1x81B1 CYS 345 HB3 -0.08 0.39 0.06 -0.04 2.97 3.29 1x81B1 PRO 346 HA -0.04 0.10 0.37 -0.51 4.44 4.36 1x81B1 PRO 346 HB2 -0.03 -0.05 0.09 -0.04 2.28 2.26 1x81B1 PRO 346 HB3 -0.03 0.06 0.07 -0.04 2.02 2.08 1x81B1 PRO 346 HG2 -0.02 0.04 0.08 -0.04 2.03 2.09 1x81B1 PRO 346 HG3 -0.01 0.12 0.05 -0.04 2.03 2.15 1x81B1 PRO 346 HD2 -0.04 -0.01 0.20 -0.04 3.68 3.79 1x81B1 PRO 346 HD3 -0.02 0.18 0.24 -0.04 3.65 4.00 1x81B1 ALA 347 H -0.06 0.07 -0.09 -0.55 8.40 7.77 1x81B1 ALA 347 HA -0.04 0.04 0.33 -0.75 4.34 3.91 1x81B1 ALA 347 HB3 -0.11 -0.01 0.04 -0.04 1.41 1.29 1x81B1 GLY 348 H -0.09 0.07 -0.54 -0.55 8.43 7.33 1x81B1 GLY 348 HA2 0.05 0.03 0.07 -0.51 4.01 3.65 1x81B1 GLY 348 HA3 -0.03 0.19 0.54 -0.51 4.01 4.20 1x81B1 GLY 349 H 0.44 0.09 0.08 -0.55 8.43 8.50 1x81B1 GLY 349 HA2 0.07 0.07 0.35 -0.51 4.01 3.99 1x81B1 GLY 349 HA3 -0.00 0.00 0.36 -0.51 4.01 3.86 1x81B1 LEU 350 H -0.11 0.03 0.12 -0.55 8.37 7.87 1x81B1 LEU 350 HA -0.09 0.36 1.14 -0.75 4.35 5.01 1x81B1 LEU 350 HB2 -0.14 -0.09 -0.16 -0.04 1.64 1.21 1x81B1 LEU 350 HB3 -0.11 0.09 -0.06 -0.04 1.64 1.52 1x81B1 LEU 350 HG -0.22 0.07 -0.26 -0.04 1.64 1.18 1x81B1 LEU 350 HD13 -0.51 -0.09 -0.26 -0.04 0.93 0.03 1x81B1 LEU 350 HD23 -0.15 0.00 -0.23 -0.04 0.89 0.48 1x81B1 LEU 351 H -0.06 0.95 0.27 -0.55 8.37 8.98 1x81B1 LEU 351 HA -0.02 0.12 0.65 -0.75 4.35 4.35 1x81B1 LEU 351 HB2 -0.04 0.12 -0.17 -0.04 1.64 1.50 1x81B1 LEU 351 HB3 -0.00 -0.12 -0.13 -0.04 1.64 1.35 1x81B1 LEU 351 HG -0.05 0.11 -0.31 -0.04 1.64 1.35 1x81B1 LEU 351 HD13 -0.04 0.01 -0.21 -0.04 0.93 0.64 1x81B1 LEU 351 HD23 -0.06 -0.04 -0.38 -0.04 0.89 0.37 1x81B1 ASP 352 H 0.12 0.16 0.02 -0.55 8.40 8.15 1x81B1 ASP 352 HA 0.14 -0.13 0.60 -0.75 4.63 4.49 1x81B1 ASP 352 HB2 0.33 0.06 0.17 -0.04 2.71 3.23 1x81B1 ASP 352 HB3 0.12 -0.06 0.26 -0.04 2.70 2.98 1x81B1 LYS 353 H 0.07 0.20 0.11 -0.55 8.42 8.25 1x81B1 LYS 353 HA 0.07 0.24 0.55 -0.75 4.32 4.42 1x81B1 LYS 353 HB2 0.09 0.07 0.02 -0.04 1.87 2.01 1x81B1 LYS 353 HB3 0.13 0.02 -0.19 -0.04 1.79 1.70 1x81B1 LYS 353 HG2 0.07 -0.15 -0.05 -0.04 1.46 1.28 1x81B1 LYS 353 HG3 0.04 0.17 -0.35 -0.04 1.46 1.27 1x81B1 LYS 353 HD2 0.04 -0.01 -0.05 -0.04 1.69 1.64 1x81B1 LYS 353 HD3 0.05 0.01 -0.04 -0.04 1.68 1.66 1x81B1 LYS 353 HE2 0.05 -0.11 0.00 -0.04 2.99 2.89 1x81B1 LYS 353 HE3 0.08 0.10 -0.06 -0.04 2.99 3.06 1x81B1 PRO 354 HA -0.04 -0.08 0.42 -0.51 4.44 4.24 1x81B1 PRO 354 HB2 -0.03 -0.03 0.09 -0.04 2.28 2.27 1x81B1 PRO 354 HB3 -0.05 0.04 0.05 -0.04 2.02 2.02 1x81B1 PRO 354 HG2 -0.11 0.02 0.10 -0.04 2.03 2.01 1x81B1 PRO 354 HG3 -0.11 0.39 0.21 -0.04 2.03 2.48 1x81B1 PRO 354 HD2 0.00 0.04 0.14 -0.04 3.68 3.82 1x81B1 PRO 354 HD3 -0.03 0.11 0.13 -0.04 3.65 3.83 1x81B1 GLY 355 H -0.02 0.07 0.16 -0.55 8.43 8.09 1x81B1 GLY 355 HA2 -0.02 -0.06 0.35 -0.51 4.01 3.77 1x81B1 GLY 355 HA3 -0.01 0.13 0.53 -0.51 4.01 4.15 1x81B1 LYS 356 H -0.02 -0.03 0.11 -0.55 8.42 7.93 1x81B1 LYS 356 HA 0.00 0.24 0.89 -0.75 4.32 4.70 1x81B1 LYS 356 HB2 0.03 0.31 -0.16 -0.04 1.87 2.01 1x81B1 LYS 356 HB3 0.04 -0.22 0.10 -0.04 1.79 1.66 1x81B1 LYS 356 HG2 0.09 -0.14 0.09 -0.04 1.46 1.45 1x81B1 LYS 356 HG3 0.05 0.01 0.18 -0.04 1.46 1.65 1x81B1 LYS 356 HD2 0.02 0.11 0.08 -0.04 1.69 1.86 1x81B1 LYS 356 HD3 0.04 0.08 -0.11 -0.04 1.68 1.64 1x81B1 LYS 356 HE2 0.04 0.03 0.01 -0.04 2.99 3.03 1x81B1 LYS 356 HE3 0.06 -0.06 0.02 -0.04 2.99 2.97 1x81B1 SER 357 H -0.03 -0.05 0.02 -0.55 8.46 7.86 1x81B1 SER 357 HA -0.06 -0.05 0.38 -0.75 4.49 4.02 1x81B1 SER 357 HB2 -0.06 0.24 0.22 -0.04 3.95 4.31 1x81B1 SER 357 HB3 -0.06 0.03 -0.02 -0.04 3.93 3.84 1x81B1 ARG 358 H -0.09 0.09 0.08 -0.55 8.46 7.99 1x81B1 ARG 358 HA -0.12 0.11 0.28 -0.75 4.34 3.85 1x81B1 ARG 358 HB2 -0.29 -0.01 -0.08 -0.04 1.90 1.47 1x81B1 ARG 358 HB3 -0.19 0.10 -0.01 -0.04 1.80 1.65 1x81B1 ARG 358 HG2 -0.12 -0.12 0.13 -0.04 1.67 1.52 1x81B1 ARG 358 HG3 -0.25 -0.00 -0.06 -0.04 1.67 1.32 1x81B1 ARG 358 HD2 -0.18 -0.03 0.01 -0.04 3.22 2.98 1x81B1 ARG 358 HD3 -0.16 -0.03 -0.00 -0.04 3.22 2.98 1x81B1 ASP 359 H -0.13 0.30 0.19 -0.55 8.40 8.22 1x81B1 ASP 359 HA 0.16 0.12 0.47 -0.75 4.63 4.63 1x81B1 ASP 359 HB2 0.03 -0.09 0.06 -0.04 2.71 2.66 1x81B1 ASP 359 HB3 -0.07 0.22 0.05 -0.04 2.70 2.87 1x81B1 PHE 360 H 0.20 0.26 0.08 -0.55 8.34 8.33 1x81B1 PHE 360 HA -0.08 0.07 0.27 -0.75 4.62 4.12 1x81B1 PHE 360 HB2 0.28 -0.02 0.02 -0.04 3.15 3.39 1x81B1 PHE 360 HB3 0.29 0.07 -0.02 -0.04 3.06 3.36 1x81B1 PHE 360 HD2 -0.24 -0.03 -0.00 -0.04 7.28 6.97 1x81B1 PHE 360 HE2 -0.59 0.02 -0.04 -0.04 7.38 6.73 1x81B1 PHE 360 HZ -0.56 0.13 0.05 -0.04 7.32 6.90 1x81B1 TYR 361 H -0.18 0.00 -0.78 -0.55 8.29 6.78 1x81B1 TYR 361 HA -1.97 0.17 0.63 -0.75 4.56 2.64 1x81B1 TYR 361 HB2 -1.20 0.05 0.02 -0.04 3.06 1.89 1x81B1 TYR 361 HB3 -0.36 -0.04 0.11 -0.04 2.98 2.65 1x81B1 TYR 361 HD2 -0.10 0.03 -0.00 -0.04 7.15 7.04 1x81B1 TYR 361 HE2 -0.08 0.02 -0.03 -0.04 6.85 6.71 1x81B1 HIS 362 H -0.13 0.19 0.13 -0.55 8.41 8.07 1x81B1 HIS 362 HA -0.54 -0.07 0.35 -0.75 4.63 3.63 1x81B1 HIS 362 HB2 -0.15 0.32 0.05 -0.04 3.26 3.44 1x81B1 HIS 362 HB3 -0.18 0.10 -0.15 -0.04 3.20 2.93 1x81B1 HIS 362 HD2 -0.04 0.03 -0.63 -0.04 6.97 6.28 1x81B1 HIS 362 HE1 0.21 0.03 0.01 -0.04 7.75 7.95 1x81B1 THR 363 H -0.16 0.61 -0.15 -0.55 8.28 8.03 1x81B1 THR 363 HA -0.14 -0.15 0.30 -0.75 4.39 3.65 1x81B1 THR 363 HB -0.12 0.14 -0.12 -0.04 4.32 4.17 1x81B1 THR 363 HG23 -0.08 -0.02 0.06 -0.04 1.22 1.15 1x81B1 CYS 364 H -0.31 0.30 -1.03 -0.55 8.50 6.91 1x81B1 CYS 364 HA -0.21 0.19 0.84 -0.75 4.58 4.65 1x81B1 CYS 364 HB2 -0.10 0.13 0.11 -0.04 2.97 3.06 1x81B1 CYS 364 HB3 -0.51 0.16 0.22 -0.04 2.97 2.80 1x81B1 TYR 365 H -0.40 0.40 0.18 -0.55 8.29 7.92 1x81B1 TYR 365 HA -0.39 0.13 0.57 -0.75 4.56 4.12 1x81B1 TYR 365 HB2 -0.73 0.05 0.12 -0.04 3.06 2.46 1x81B1 TYR 365 HB3 -0.62 -0.26 0.19 -0.04 2.98 2.25 1x81B1 TYR 365 HD2 -0.90 -0.00 0.00 -0.04 7.15 6.21 1x81B1 TYR 365 HE2 -0.12 0.05 -0.05 -0.04 6.85 6.69 1x81B1 CYS 366 H -0.19 0.48 -0.29 -0.55 8.50 7.95 1x81B1 CYS 366 HA -0.07 0.17 0.69 -0.75 4.58 4.62 1x81B1 CYS 366 HB2 -0.13 0.05 -0.09 -0.04 2.97 2.76 1x81B1 CYS 366 HB3 -0.09 0.02 -0.08 -0.04 2.97 2.77 1x81B1 LEU 367 H -0.18 0.18 -0.27 -0.55 8.37 7.56 1x81B1 LEU 367 HA -0.11 0.11 0.52 -0.75 4.35 4.12 1x81B1 LEU 367 HB2 -0.19 0.15 0.14 -0.04 1.64 1.70 1x81B1 LEU 367 HB3 -0.16 0.03 0.06 -0.04 1.64 1.53 1x81B1 LEU 367 HG -0.19 0.08 0.04 -0.04 1.64 1.53 1x81B1 LEU 367 HD13 -0.13 -0.01 0.07 -0.04 0.93 0.82 1x81B1 LEU 367 HD23 -0.14 -0.02 -0.09 -0.04 0.89 0.60 1x81B1 SER 368 H -0.20 0.10 -0.26 -0.55 8.46 7.55 1x81B1 SER 368 HA -0.15 0.20 0.51 -0.75 4.49 4.29 1x81B1 SER 368 HB2 -0.40 -0.15 0.01 -0.04 3.95 3.36 1x81B1 SER 368 HB3 -0.63 0.02 -0.06 -0.04 3.93 3.23 1x81B1 GLY 369 H -0.06 0.13 -0.50 -0.55 8.43 7.45 1x81B1 GLY 369 HA2 0.12 0.12 0.43 -0.51 4.01 4.18 1x81B1 GLY 369 HA3 0.04 -0.02 0.06 -0.51 4.01 3.58 1x81B1 LEU 370 H -0.01 0.40 -0.35 -0.55 8.37 7.86 1x81B1 LEU 370 HA 0.09 0.00 0.34 -0.75 4.35 4.03 1x81B1 LEU 370 HB2 0.00 0.11 0.12 -0.04 1.64 1.83 1x81B1 LEU 370 HB3 -0.03 0.05 0.06 -0.04 1.64 1.68 1x81B1 LEU 370 HG 0.02 0.06 -0.21 -0.04 1.64 1.47 1x81B1 LEU 370 HD13 0.07 -0.02 0.00 -0.04 0.93 0.94 1x81B1 LEU 370 HD23 0.00 0.00 -0.06 -0.04 0.89 0.79 1x81B1 SER 371 H -0.04 0.30 -0.48 -0.55 8.46 7.69 1x81B1 SER 371 HA -0.20 0.03 0.24 -0.75 4.49 3.80 1x81B1 SER 371 HB2 -0.14 0.10 0.07 -0.04 3.95 3.94 1x81B1 SER 371 HB3 -0.07 0.08 0.07 -0.04 3.93 3.97 1x81B1 ILE 372 H 0.09 0.34 -0.42 -0.55 8.25 7.70 1x81B1 ILE 372 HA 0.22 0.08 0.48 -0.75 4.18 4.21 1x81B1 ILE 372 HB 0.16 0.14 0.15 -0.04 1.89 2.29 1x81B1 ILE 372 HG12 0.18 0.40 0.10 -0.04 1.49 2.13 1x81B1 ILE 372 HG13 0.42 -0.16 -0.01 -0.04 1.21 1.42 1x81B1 ILE 372 HG23 0.01 -0.04 -0.12 -0.04 0.93 0.73 1x81B1 ILE 372 HD13 0.19 -0.02 -0.02 -0.04 0.88 0.98 1x81B1 ALA 373 H 0.23 0.45 -0.32 -0.55 8.40 8.22 1x81B1 ALA 373 HA 0.66 -0.01 0.51 -0.75 4.34 4.75 1x81B1 ALA 373 HB3 0.36 -0.03 0.14 -0.04 1.41 1.84 1x81B1 GLN 374 H 0.21 0.29 -0.43 -0.55 8.47 7.99 1x81B1 GLN 374 HA 0.14 0.24 1.06 -0.75 4.36 5.05 1x81B1 GLN 374 HB2 0.16 0.05 -0.02 -0.04 2.15 2.30 1x81B1 GLN 374 HB3 0.19 -0.03 0.15 -0.04 2.02 2.30 1x81B1 GLN 374 HG2 0.10 -0.09 -0.05 -0.04 2.40 2.33 1x81B1 GLN 374 HG3 0.09 0.38 -0.11 -0.04 2.39 2.71 1x81B1 GLN 374 HE21 0.05 0.33 -0.15 -0.04 6.97 7.15 1x81B1 GLN 374 HE22 0.06 -0.08 -0.08 -0.04 7.69 7.55 1x81B1 HIS 375 H 0.39 0.26 -0.13 -0.55 8.41 8.38 1x81B1 HIS 375 HA 0.03 0.12 1.09 -0.75 4.63 5.12 1x81B1 HIS 375 HB2 0.21 0.11 0.16 -0.04 3.26 3.71 1x81B1 HIS 375 HB3 0.14 -0.06 -0.06 -0.04 3.20 3.18 1x81B1 HIS 375 HD2 0.07 -0.16 -0.04 -0.04 6.97 6.79 1x81B1 HIS 375 HE1 0.02 -0.06 -0.09 -0.04 7.75 7.57 1x81B1 PHE 376 H -0.07 0.32 0.05 -0.55 8.34 8.08 1x81B1 PHE 376 HA -0.98 0.17 0.94 -0.75 4.62 4.00 1x81B1 PHE 376 HB2 -1.26 -0.11 -0.10 -0.04 3.15 1.64 1x81B1 PHE 376 HB3 -0.61 0.43 0.10 -0.04 3.06 2.93 1x81B1 PHE 376 HD2 -1.21 -0.17 -0.55 -0.04 7.28 5.31 1x81B1 PHE 376 HE2 -0.41 0.14 -0.33 -0.04 7.38 6.74 1x81B1 PHE 376 HZ -0.08 0.16 -0.27 -0.04 7.32 7.09 1x81B1 GLY 377 H -1.68 0.26 0.03 -0.55 8.43 6.49 1x81B1 GLY 377 HA2 -0.27 0.11 0.30 -0.51 4.01 3.64 1x81B1 GLY 377 HA3 -0.20 0.07 0.29 -0.51 4.01 3.66 1x81B1 SER 378 H -0.12 0.42 -0.12 -0.55 8.46 8.10 1x81B1 SER 378 HA -0.08 0.05 0.57 -0.75 4.49 4.28 1x81B1 SER 378 HB2 -0.22 0.00 -0.28 -0.04 3.95 3.41 1x81B1 SER 378 HB3 0.14 0.01 0.09 -0.04 3.93 4.13 1x81B1 GLY 379 H -0.04 0.14 0.06 -0.55 8.43 8.05 1x81B1 GLY 379 HA2 0.00 0.03 0.32 -0.51 4.01 3.85 1x81B1 GLY 379 HA3 0.03 0.06 0.61 -0.51 4.01 4.20 1x81B1 ALA 380 H 0.04 0.10 0.20 -0.55 8.40 8.19 1x81B1 ALA 380 HA 0.02 0.10 0.48 -0.75 4.34 4.19 1x81B1 ALA 380 HB3 0.03 -0.01 0.10 -0.04 1.41 1.48 1x81B1 MET 381 H 0.05 0.09 -0.06 -0.55 8.47 8.01 1x81B1 MET 381 HA 0.04 -0.01 0.35 -0.75 4.52 4.15 1x81B1 MET 381 HB2 0.19 -0.05 0.01 -0.04 2.15 2.26 1x81B1 MET 381 HB3 0.10 0.06 0.07 -0.04 2.03 2.22 1x81B1 MET 381 HG2 0.10 0.05 0.17 -0.04 2.63 2.91 1x81B1 MET 381 HG3 0.13 0.03 0.12 -0.04 2.56 2.80 1x81B1 MET 381 HE3 0.00 -0.00 -0.02 -0.04 2.10 2.05 1x81B1 LEU 382 H 0.05 0.12 0.03 -0.55 8.37 8.02 1x81B1 LEU 382 HA 0.01 0.22 0.76 -0.75 4.35 4.58 1x81B1 LEU 382 HB2 -0.00 -0.06 0.16 -0.04 1.64 1.70 1x81B1 LEU 382 HB3 -0.03 -0.03 0.09 -0.04 1.64 1.63 1x81B1 LEU 382 HG -0.00 0.22 -0.46 -0.04 1.64 1.35 1x81B1 LEU 382 HD13 -0.01 -0.03 -0.02 -0.04 0.93 0.83 1x81B1 LEU 382 HD23 -0.03 -0.02 0.02 -0.04 0.89 0.82 1x81B1 HIS 383 H 0.17 0.34 0.03 -0.55 8.41 8.40 1x81B1 HIS 383 HA -0.09 0.14 1.09 -0.75 4.63 5.01 1x81B1 HIS 383 HB2 -0.14 -0.07 0.00 -0.04 3.26 3.01 1x81B1 HIS 383 HB3 -0.30 0.05 0.17 -0.04 3.20 3.07 1x81B1 HIS 383 HD2 -0.10 -0.02 0.09 -0.04 6.97 6.89 1x81B1 HIS 383 HE1 -0.07 -0.10 -0.07 -0.04 7.75 7.46 1x81B1 ASP 384 H -0.32 0.14 0.19 -0.55 8.40 7.85 1x81B1 ASP 384 HA -0.28 0.17 1.00 -0.75 4.63 4.78 1x81B1 ASP 384 HB2 -0.19 -0.09 0.07 -0.04 2.71 2.46 1x81B1 ASP 384 HB3 -0.13 0.19 0.10 -0.04 2.70 2.82 1x81B1 VAL 385 H -0.12 0.49 0.24 -0.55 8.24 8.31 1x81B1 VAL 385 HA -0.13 0.09 0.82 -0.75 4.13 4.16 1x81B1 VAL 385 HB -0.03 0.11 0.17 -0.04 2.12 2.33 1x81B1 VAL 385 HG13 0.04 -0.06 -0.08 -0.04 0.97 0.83 1x81B1 VAL 385 HG23 -0.15 0.00 -0.13 -0.04 0.95 0.63 1x81B1 VAL 386 H -0.01 0.15 -0.02 -0.55 8.24 7.82 1x81B1 VAL 386 HA 0.05 0.23 0.96 -0.75 4.13 4.62 1x81B1 VAL 386 HB 0.01 -0.04 0.06 -0.04 2.12 2.10 1x81B1 VAL 386 HG13 0.04 0.03 -0.23 -0.04 0.97 0.77 1x81B1 VAL 386 HG23 0.02 0.01 -0.27 -0.04 0.95 0.67 1x81B1 MET 387 H 0.06 0.13 -0.08 -0.55 8.47 8.02 1x81B1 MET 387 HA 0.04 0.03 0.40 -0.75 4.52 4.24 1x81B1 MET 387 HB2 0.07 -0.00 -0.02 -0.04 2.15 2.16 1x81B1 MET 387 HB3 0.06 -0.02 0.00 -0.04 2.03 2.03 1x81B1 MET 387 HG2 0.07 0.01 0.01 -0.04 2.63 2.68 1x81B1 MET 387 HG3 0.07 0.08 0.12 -0.04 2.56 2.79 1x81B1 MET 387 HE3 0.04 -0.00 0.10 -0.04 2.10 2.19 1x81B1 GLY 388 H 0.04 0.03 0.18 -0.55 8.43 8.15 1x81B1 GLY 388 HA2 0.06 -0.15 0.39 -0.51 4.01 3.79 1x81B1 GLY 388 HA3 0.05 0.21 0.72 -0.51 4.01 4.48 1x81B1 VAL 389 H 0.04 0.33 0.27 -0.55 8.24 8.33 1x81B1 VAL 389 HA 0.03 0.16 0.67 -0.75 4.13 4.23 1x81B1 VAL 389 HB 0.02 0.03 0.10 -0.04 2.12 2.23 1x81B1 VAL 389 HG13 0.03 0.03 -0.12 -0.04 0.97 0.87 1x81B1 VAL 389 HG23 0.02 -0.07 0.03 -0.04 0.95 0.89 1x81B1 PRO 390 HA 0.02 0.16 0.38 -0.51 4.44 4.48 1x81B1 PRO 390 HB2 0.01 0.01 0.04 -0.04 2.28 2.29 1x81B1 PRO 390 HB3 0.01 0.05 0.14 -0.04 2.02 2.18 1x81B1 PRO 390 HG2 0.01 0.02 0.10 -0.04 2.03 2.12 1x81B1 PRO 390 HG3 0.01 0.11 0.09 -0.04 2.03 2.21 1x81B1 PRO 390 HD2 0.01 0.07 0.18 -0.04 3.68 3.91 1x81B1 PRO 390 HD3 0.02 0.13 0.29 -0.04 3.65 4.05 1x81B1 GLU 391 H 0.01 -0.02 -0.75 -0.55 8.60 7.30 1x81B1 GLU 391 HA 0.01 0.21 0.67 -0.75 4.29 4.42 1x81B1 GLU 391 HB2 0.01 -0.06 0.02 -0.04 2.09 2.01 1x81B1 GLU 391 HB3 -0.00 0.04 0.11 -0.04 1.99 2.10 1x81B1 GLU 391 HG2 -0.00 -0.02 0.01 -0.04 2.34 2.29 1x81B1 GLU 391 HG3 -0.00 0.07 0.02 -0.04 2.34 2.38 1x81B1 ASN 392 H 0.02 0.58 -0.18 -0.55 8.53 8.41 1x81B1 ASN 392 HA 0.03 0.06 0.57 -0.75 4.76 4.66 1x81B1 ASN 392 HB2 0.04 0.21 -0.01 -0.04 2.88 3.08 1x81B1 ASN 392 HB3 0.04 -0.07 0.10 -0.04 2.79 2.81 1x81B1 ASN 392 HD21 0.04 0.05 0.42 -0.04 7.03 7.51 1x81B1 ASN 392 HD22 0.04 0.37 0.21 -0.04 7.74 8.32 1x81B1 VAL 393 H 0.03 0.14 -0.62 -0.55 8.24 7.24 1x81B1 VAL 393 HA 0.08 -0.03 0.32 -0.75 4.13 3.75 1x81B1 VAL 393 HB 0.04 0.00 0.11 -0.04 2.12 2.23 1x81B1 VAL 393 HG13 0.12 0.02 -0.16 -0.04 0.97 0.91 1x81B1 VAL 393 HG23 0.03 0.01 0.03 -0.04 0.95 0.98 1x81B1 LEU 394 H 0.04 0.05 0.19 -0.55 8.37 8.10 1x81B1 LEU 394 HA -0.01 0.18 0.49 -0.75 4.35 4.26 1x81B1 LEU 394 HB2 -0.12 -0.08 -0.01 -0.04 1.64 1.39 1x81B1 LEU 394 HB3 -0.10 0.02 0.05 -0.04 1.64 1.57 1x81B1 LEU 394 HG -0.02 0.18 -0.01 -0.04 1.64 1.76 1x81B1 LEU 394 HD13 -0.07 -0.01 -0.01 -0.04 0.93 0.79 1x81B1 LEU 394 HD23 -0.04 -0.01 -0.15 -0.04 0.89 0.64 1x81B1 GLN 395 H -0.05 0.29 0.19 -0.55 8.47 8.35 1x81B1 GLN 395 HA 0.10 0.10 0.61 -0.75 4.36 4.40 1x81B1 GLN 395 HB2 -0.06 -0.05 0.26 -0.04 2.15 2.27 1x81B1 GLN 395 HB3 0.00 -0.05 0.01 -0.04 2.02 1.94 1x81B1 GLN 395 HG2 -0.01 0.14 0.10 -0.04 2.40 2.59 1x81B1 GLN 395 HG3 -0.02 0.01 0.10 -0.04 2.39 2.44 1x81B1 GLN 395 HE21 0.03 -0.08 -0.03 -0.04 6.97 6.85 1x81B1 GLN 395 HE22 0.02 0.09 -0.09 -0.04 7.69 7.67 1x81B1 PRO 396 HA 0.11 0.07 0.32 -0.51 4.44 4.42 1x81B1 PRO 396 HB2 0.18 -0.03 -0.07 -0.04 2.28 2.32 1x81B1 PRO 396 HB3 0.37 0.08 0.06 -0.04 2.02 2.48 1x81B1 PRO 396 HG2 0.10 -0.08 0.07 -0.04 2.03 2.08 1x81B1 PRO 396 HG3 0.11 0.03 0.05 -0.04 2.03 2.18 1x81B1 PRO 396 HD2 0.11 0.09 0.25 -0.04 3.68 4.08 1x81B1 PRO 396 HD3 0.27 0.20 0.18 -0.04 3.65 4.26 1x81B1 THR 397 H 0.12 0.28 0.07 -0.55 8.28 8.20 1x81B1 THR 397 HA 0.17 0.06 0.57 -0.75 4.39 4.43 1x81B1 THR 397 HB 0.04 0.14 -0.26 -0.04 4.32 4.20 1x81B1 THR 397 HG23 0.07 -0.00 -0.09 -0.04 1.22 1.16 1x81B1 HIS 398 H 0.31 0.47 0.02 -0.55 8.41 8.67 1x81B1 HIS 398 HA 0.18 0.15 0.48 -0.75 4.63 4.68 1x81B1 HIS 398 HB2 0.21 0.09 0.07 -0.04 3.26 3.59 1x81B1 HIS 398 HB3 0.29 -0.17 0.13 -0.04 3.20 3.40 1x81B1 HIS 398 HD2 0.21 0.07 0.05 -0.04 6.97 7.25 1x81B1 HIS 398 HE1 0.05 0.07 -0.01 -0.04 7.75 7.81 1x81B1 PRO 399 HA 0.49 0.10 0.39 -0.51 4.44 4.91 1x81B1 PRO 399 HB2 0.04 0.04 0.05 -0.04 2.28 2.37 1x81B1 PRO 399 HB3 0.00 0.08 0.15 -0.04 2.02 2.21 1x81B1 PRO 399 HG2 0.01 -0.04 0.03 -0.04 2.03 1.99 1x81B1 PRO 399 HG3 -0.09 0.08 0.02 -0.04 2.03 2.00 1x81B1 PRO 399 HD2 -0.27 0.04 0.25 -0.04 3.68 3.66 1x81B1 PRO 399 HD3 0.03 0.28 0.26 -0.04 3.65 4.17 1x81B1 VAL 400 H 0.87 0.02 -0.32 -0.55 8.24 8.27 1x81B1 VAL 400 HA 0.12 0.22 0.85 -0.75 4.13 4.56 1x81B1 VAL 400 HB -0.29 -0.03 0.04 -0.04 2.12 1.80 1x81B1 VAL 400 HG13 -0.36 0.00 -0.11 -0.04 0.97 0.46 1x81B1 VAL 400 HG23 0.04 -0.00 -0.06 -0.04 0.95 0.89 1x81B1 TYR 401 H 0.17 0.02 -0.04 -0.55 8.29 7.90 1x81B1 TYR 401 HA 0.44 0.21 0.71 -0.75 4.56 5.16 1x81B1 TYR 401 HB2 -0.03 -0.04 -0.04 -0.04 3.06 2.91 1x81B1 TYR 401 HB3 0.08 0.05 0.05 -0.04 2.98 3.12 1x81B1 TYR 401 HD2 -0.40 -0.01 -0.01 -0.04 7.15 6.68 1x81B1 TYR 401 HE2 -0.07 0.04 0.02 -0.04 6.85 6.79 1x81B1 ASN 402 H 0.48 0.25 -0.28 -0.55 8.53 8.43 1x81B1 ASN 402 HA 0.14 0.16 0.20 -0.75 4.76 4.50 1x81B1 ASN 402 HB2 -0.01 0.00 -0.17 -0.04 2.88 2.66 1x81B1 ASN 402 HB3 0.16 0.06 -0.21 -0.04 2.79 2.76 1x81B1 ASN 402 HD21 -0.70 -0.05 -0.08 -0.04 7.03 6.16 1x81B1 ASN 402 HD22 -0.11 0.01 -0.03 -0.04 7.74 7.58 1x81B1 ILE 403 H 0.25 0.16 -0.17 -0.55 8.25 7.94 1x81B1 ILE 403 HA 0.23 0.17 0.59 -0.75 4.18 4.42 1x81B1 ILE 403 HB 0.14 -0.02 0.04 -0.04 1.89 2.00 1x81B1 ILE 403 HG12 0.14 -0.12 -0.21 -0.04 1.49 1.25 1x81B1 ILE 403 HG13 0.11 0.07 -0.39 -0.04 1.21 0.96 1x81B1 ILE 403 HG23 0.15 0.12 -0.19 -0.04 0.93 0.97 1x81B1 ILE 403 HD13 -0.00 0.02 -0.20 -0.04 0.88 0.65 1x81B1 GLY 404 H 0.17 0.19 0.10 -0.55 8.43 8.35 1x81B1 GLY 404 HA2 0.13 0.36 0.42 -0.51 4.01 4.41 1x81B1 GLY 404 HA3 0.10 0.04 0.37 -0.51 4.01 4.00 1x81B1 PRO 405 HA 0.29 0.05 0.46 -0.51 4.44 4.74 1x81B1 PRO 405 HB2 0.12 0.07 -0.03 -0.04 2.28 2.39 1x81B1 PRO 405 HB3 0.15 0.04 0.06 -0.04 2.02 2.23 1x81B1 PRO 405 HG2 0.14 0.10 -0.24 -0.04 2.03 1.99 1x81B1 PRO 405 HG3 0.21 -0.04 -0.21 -0.04 2.03 1.95 1x81B1 PRO 405 HD2 0.12 0.14 0.03 -0.04 3.68 3.93 1x81B1 PRO 405 HD3 0.15 0.38 -0.17 -0.04 3.65 3.96 1x81B1 ASP 406 H 0.10 0.09 -0.45 -0.55 8.40 7.59 1x81B1 ASP 406 HA 0.08 0.12 0.52 -0.75 4.63 4.59 1x81B1 ASP 406 HB2 0.05 0.05 -0.04 -0.04 2.71 2.72 1x81B1 ASP 406 HB3 0.06 0.04 0.03 -0.04 2.70 2.79 1x81B1 LYS 407 H 0.08 0.11 -0.12 -0.55 8.42 7.93 1x81B1 LYS 407 HA 0.07 0.08 0.43 -0.75 4.32 4.15 1x81B1 LYS 407 HB2 0.07 -0.00 0.01 -0.04 1.87 1.90 1x81B1 LYS 407 HB3 0.06 0.39 0.06 -0.04 1.79 2.26 1x81B1 LYS 407 HG2 0.05 -0.19 0.09 -0.04 1.46 1.37 1x81B1 LYS 407 HG3 0.04 -0.02 0.14 -0.04 1.46 1.58 1x81B1 LYS 407 HD2 0.01 0.29 0.03 -0.04 1.69 1.97 1x81B1 LYS 407 HD3 0.04 -0.12 -0.00 -0.04 1.68 1.56 1x81B1 LYS 407 HE2 -0.00 -0.01 -0.04 -0.04 2.99 2.89 1x81B1 LYS 407 HE3 0.02 -0.14 -0.01 -0.04 2.99 2.82 1x81B1 VAL 408 H 0.09 0.32 -0.40 -0.55 8.24 7.70 1x81B1 VAL 408 HA -0.07 0.05 0.33 -0.75 4.13 3.68 1x81B1 VAL 408 HB 0.16 0.13 0.05 -0.04 2.12 2.42 1x81B1 VAL 408 HG13 -0.10 -0.01 -0.10 -0.04 0.97 0.71 1x81B1 VAL 408 HG23 0.02 0.04 -0.06 -0.04 0.95 0.91 1x81B1 ILE 409 H 0.08 0.26 -0.29 -0.55 8.25 7.75 1x81B1 ILE 409 HA 0.05 -0.01 0.40 -0.75 4.18 3.87 1x81B1 ILE 409 HB 0.06 0.18 0.20 -0.04 1.89 2.29 1x81B1 ILE 409 HG12 0.08 -0.04 0.04 -0.04 1.49 1.53 1x81B1 ILE 409 HG13 0.11 0.10 0.13 -0.04 1.21 1.51 1x81B1 ILE 409 HG23 0.04 -0.01 -0.10 -0.04 0.93 0.82 1x81B1 ILE 409 HD13 0.07 -0.02 0.03 -0.04 0.88 0.91 1x81B1 GLN 410 H 0.05 0.51 -0.04 -0.55 8.47 8.44 1x81B1 GLN 410 HA 0.00 -0.01 0.30 -0.75 4.36 3.89 1x81B1 GLN 410 HB2 0.12 0.10 0.13 -0.04 2.15 2.46 1x81B1 GLN 410 HB3 0.13 -0.00 0.00 -0.04 2.02 2.11 1x81B1 GLN 410 HG2 0.04 -0.06 0.02 -0.04 2.40 2.36 1x81B1 GLN 410 HG3 0.05 0.17 0.03 -0.04 2.39 2.60 1x81B1 GLN 410 HE21 0.03 -0.00 0.01 -0.04 6.97 6.96 1x81B1 GLN 410 HE22 0.03 -0.04 0.00 -0.04 7.69 7.64 1x81B1 ALA 411 H 0.05 0.53 -0.36 -0.55 8.40 8.07 1x81B1 ALA 411 HA -0.31 -0.03 0.38 -0.75 4.34 3.62 1x81B1 ALA 411 HB3 0.11 0.02 0.14 -0.04 1.41 1.64 1x81B1 THR 412 H 0.00 0.44 0.11 -0.55 8.28 8.28 1x81B1 THR 412 HA 0.09 0.19 0.41 -0.75 4.39 4.32 1x81B1 THR 412 HB 0.04 -0.03 -0.01 -0.04 4.32 4.28 1x81B1 THR 412 HG23 0.00 0.03 0.05 -0.04 1.22 1.26 1x81B1 THR 413 H -0.00 0.49 -0.01 -0.55 8.28 8.21 1x81B1 THR 413 HA -0.00 -0.04 0.29 -0.75 4.39 3.88 1x81B1 THR 413 HB -0.02 0.11 -0.04 -0.04 4.32 4.33 1x81B1 THR 413 HG23 -0.01 -0.03 -0.09 -0.04 1.22 1.05 1x81B1 HIS 414 H -0.11 0.35 -0.84 -0.55 8.41 7.27 1x81B1 HIS 414 HA -0.23 -0.03 0.55 -0.75 4.63 4.17 1x81B1 HIS 414 HB2 -0.56 -0.04 0.10 -0.04 3.26 2.72 1x81B1 HIS 414 HB3 -0.87 0.33 0.31 -0.04 3.20 2.93 1x81B1 HIS 414 HD2 -2.11 0.01 -0.05 -0.04 6.97 4.78 1x81B1 HIS 414 HE1 -0.13 -0.06 -0.05 -0.04 7.75 7.46 1x81B1 PHE 415 H -0.24 0.59 0.23 -0.55 8.34 8.36 1x81B1 PHE 415 HA -0.35 -0.03 0.43 -0.75 4.62 3.91 1x81B1 PHE 415 HB2 -0.09 0.16 0.10 -0.04 3.15 3.27 1x81B1 PHE 415 HB3 -0.08 0.25 -0.04 -0.04 3.06 3.15 1x81B1 PHE 415 HD2 -0.10 0.10 -0.02 -0.04 7.28 7.22 1x81B1 PHE 415 HE2 0.11 -0.05 -0.04 -0.04 7.38 7.36 1x81B1 PHE 415 HZ 0.21 0.13 0.09 -0.04 7.32 7.72 1x81B1 LEU 416 H 0.00 0.97 -0.24 -0.55 8.37 8.56 1x81B1 LEU 416 HA 0.03 0.02 0.51 -0.75 4.35 4.16 1x81B1 LEU 416 HB2 0.00 0.07 -0.02 -0.04 1.64 1.65 1x81B1 LEU 416 HB3 0.01 -0.10 0.15 -0.04 1.64 1.66 1x81B1 LEU 416 HG 0.04 0.09 -0.10 -0.04 1.64 1.63 1x81B1 LEU 416 HD13 0.03 -0.04 -0.12 -0.04 0.93 0.76 1x81B1 LEU 416 HD23 0.04 -0.01 -0.03 -0.04 0.89 0.85 1x81B1 GLN 417 H -0.03 0.56 -0.93 -0.55 8.47 7.52 1x81B1 GLN 417 HA -0.02 0.01 0.50 -0.75 4.36 4.10 1x81B1 GLN 417 HB2 -0.12 0.18 0.08 -0.04 2.15 2.24 1x81B1 GLN 417 HB3 -0.04 -0.15 0.20 -0.04 2.02 1.98 1x81B1 GLN 417 HG2 -0.03 -0.01 0.02 -0.04 2.40 2.34 1x81B1 GLN 417 HG3 -0.06 0.16 -0.54 -0.04 2.39 1.90 1x81B1 GLN 417 HE21 -0.01 -0.16 0.03 -0.04 6.97 6.78 1x81B1 GLN 417 HE22 -0.02 0.08 0.05 -0.04 7.69 7.77 1x81B1 LYS 418 H 0.00 0.20 0.04 -0.55 8.42 8.11 1x81B1 LYS 418 HA -0.00 0.15 0.60 -0.75 4.32 4.31 1x81B1 LYS 418 HB2 0.03 0.17 0.16 -0.04 1.87 2.20 1x81B1 LYS 418 HB3 0.02 -0.09 0.12 -0.04 1.79 1.79 1x81B1 LYS 418 HG2 -0.04 -0.02 -0.40 -0.04 1.46 0.95 1x81B1 LYS 418 HG3 0.09 -0.01 0.01 -0.04 1.46 1.50 1x81B1 LYS 418 HD2 0.01 -0.12 0.03 -0.04 1.69 1.58 1x81B1 LYS 418 HD3 -0.02 0.17 0.15 -0.04 1.68 1.94 1x81B1 LYS 418 HE2 -0.05 -0.10 0.01 -0.04 2.99 2.81 1x81B1 LYS 418 HE3 -0.19 0.14 -0.06 -0.04 2.99 2.84