============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 77 rings ring int. center anis. iso. TRP 6 1.040 -10.127 25.948 -4.783 -99.200 -91.000 TRP6 6 1.020 -8.125 26.870 -5.556 -99.200 -91.000 TYR 12 0.840 4.311 30.706 -11.089 -99.200 -91.000 PHE 13 1.000 5.080 26.250 -3.459 -99.200 -91.000 PHE 19 1.000 6.568 35.891 -9.292 -99.200 -91.000 TYR 37 0.840 12.953 37.052 5.789 -99.200 -91.000 TRP 42 1.040 2.414 39.030 0.900 -99.200 -91.000 TRP6 42 1.020 2.157 39.791 3.128 -99.200 -91.000 HIS 48 0.900 7.603 41.572 -11.153 -99.200 -91.000 TYR 51 0.840 7.049 34.970 -15.533 -99.200 -91.000 PHE 57 1.000 0.481 28.244 -14.121 -99.200 -91.000 TRP 61 1.040 1.252 26.927 -1.773 -99.200 -91.000 TRP6 61 1.020 1.718 24.654 -2.370 -99.200 -91.000 TYR 79 0.840 14.445 31.060 2.932 -99.200 -91.000 HIS 80 0.900 11.550 28.708 6.300 -99.200 -91.000 TYR 82 0.840 6.693 26.260 5.163 -99.200 -91.000 TRP 83 1.040 11.751 27.896 10.942 -99.200 -91.000 TRP6 83 1.020 13.969 28.711 10.552 -99.200 -91.000 TYR 88 0.840 -4.813 36.177 17.023 -99.200 -91.000 PHE 94 1.000 7.359 36.990 3.107 -99.200 -91.000 HIS 108 0.900 -10.311 37.405 -5.007 -99.200 -91.000 TYR 113 0.840 -11.071 31.536 -8.483 -99.200 -91.000 HIS 122 0.900 5.822 23.677 12.460 -99.200 -91.000 TYR 125 0.840 12.934 30.207 21.647 -99.200 -91.000 TYR 134 0.840 6.934 27.350 25.945 -99.200 -91.000 PHE 137 1.000 6.414 30.439 20.912 -99.200 -91.000 PHE 140 1.000 -1.533 29.038 20.018 -99.200 -91.000 TYR 145 0.840 -2.390 28.115 25.166 -99.200 -91.000 PHE 146 1.000 3.458 25.894 22.396 -99.200 -91.000 HIS 147 0.900 1.493 17.355 21.383 -99.200 -91.000 TYR 149 0.840 13.121 19.167 23.023 -99.200 -91.000 TRP 155 1.040 10.731 10.561 10.816 -99.200 -91.000 TRP6 155 1.020 9.212 12.370 10.654 -99.200 -91.000 TRP 165 1.040 8.031 19.710 20.849 -99.200 -91.000 TRP6 165 1.020 9.112 21.681 21.635 -99.200 -91.000 TRP 187 1.040 -3.923 26.417 15.394 -99.200 -91.000 TRP6 187 1.020 -2.704 28.276 14.558 -99.200 -91.000 TYR 188 0.840 -11.286 23.690 14.779 -99.200 -91.000 TRP 190 1.040 -4.980 32.755 12.605 -99.200 -91.000 TRP6 190 1.020 -4.281 31.481 10.726 -99.200 -91.000 TYR 198 0.840 -5.303 39.381 5.407 -99.200 -91.000 PHE 215 1.000 -6.429 21.350 14.067 -99.200 -91.000 PHE 216 1.000 -5.524 18.524 9.900 -99.200 -91.000 TYR 219 0.840 -7.236 24.704 10.003 -99.200 -91.000 TYR 226 0.840 -8.836 21.940 -2.814 -99.200 -91.000 TYR 242 0.840 -3.415 11.819 7.280 -99.200 -91.000 TYR 252 0.840 5.331 14.966 -1.211 -99.200 -91.000 TYR 255 0.840 8.147 14.402 -6.311 -99.200 -91.000 TRP 256 1.040 8.572 10.288 -3.684 -99.200 -91.000 TRP6 256 1.020 10.768 11.210 -4.007 -99.200 -91.000 TYR 260 0.840 12.621 7.540 -8.609 -99.200 -91.000 PHE 262 1.000 7.174 10.353 -18.435 -99.200 -91.000 TYR 273 0.840 -1.145 0.153 -16.008 -99.200 -91.000 PHE 292 1.000 4.366 17.213 -5.434 -99.200 -91.000 HIS 296 0.900 8.003 24.081 -0.485 -99.200 -91.000 PHE 301 1.000 11.879 15.861 -15.175 -99.200 -91.000 TYR 304 0.840 16.128 14.000 -9.676 -99.200 -91.000 TYR 308 0.840 14.619 22.786 -22.412 -99.200 -91.000 TYR 317 0.840 0.791 11.550 -15.043 -99.200 -91.000 PHE 319 1.000 -0.682 22.362 -16.477 -99.200 -91.000 TYR 328 0.840 9.554 25.678 -6.270 -99.200 -91.000 HIS 334 0.900 15.661 22.694 -18.542 -99.200 -91.000 TYR 335 0.840 15.166 29.459 -11.956 -99.200 -91.000 TYR 342 0.840 23.153 24.481 -2.663 -99.200 -91.000 TRP 348 1.040 15.422 38.601 -8.218 -99.200 -91.000 TRP6 348 1.020 14.547 38.339 -6.033 -99.200 -91.000 TYR 352 0.840 10.100 38.437 -12.970 -99.200 -91.000 TYR 359 0.840 5.552 32.571 -19.898 -99.200 -91.000 TRP 361 1.040 4.768 21.311 -22.827 -99.200 -91.000 TRP6 361 1.020 4.656 20.443 -25.020 -99.200 -91.000 TYR 379 0.840 -11.110 16.760 -19.327 -99.200 -91.000 TYR 382 0.840 -14.586 9.314 -17.969 -99.200 -91.000 PHE 387 1.000 -5.832 4.350 -24.655 -99.200 -91.000 TYR 388 0.840 0.393 1.045 -26.152 -99.200 -91.000 TYR 419 0.840 7.368 5.367 -32.456 -99.200 -91.000 TYR 428 0.840 -12.552 9.566 -29.705 -99.200 -91.000 TYR 438 0.840 1.057 19.513 -26.283 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2aaaA1 LEU 1 HA -0.02 -0.13 0.25 -0.75 4.35 3.69 2aaaA1 LEU 1 HB2 0.01 0.22 0.11 -0.04 1.64 1.94 2aaaA1 LEU 1 HB3 -0.25 -0.03 -0.20 -0.04 1.64 1.12 2aaaA1 LEU 1 HG -0.70 -0.01 -0.01 -0.04 1.64 0.88 2aaaA1 LEU 1 HD13 -1.72 -0.01 -0.19 -0.04 0.93 -1.04 2aaaA1 LEU 1 HD23 -0.29 -0.03 -0.00 -0.04 0.89 0.54 2aaaA1 SER 2 H 0.03 0.01 0.11 -0.55 8.46 8.07 2aaaA1 SER 2 HA 0.14 0.11 0.41 -0.75 4.49 4.40 2aaaA1 SER 2 HB2 0.05 -0.00 0.09 -0.04 3.95 4.05 2aaaA1 SER 2 HB3 0.04 0.12 0.09 -0.04 3.93 4.13 2aaaA1 ALA 3 H 0.12 0.17 0.13 -0.55 8.40 8.27 2aaaA1 ALA 3 HA -0.01 0.14 0.38 -0.75 4.34 4.10 2aaaA1 ALA 3 HB3 0.16 0.02 0.08 -0.04 1.41 1.63 2aaaA1 ALA 4 H 0.03 0.06 -0.08 -0.55 8.40 7.86 2aaaA1 ALA 4 HA -0.01 0.11 0.35 -0.75 4.34 4.04 2aaaA1 ALA 4 HB3 -0.00 0.01 0.04 -0.04 1.41 1.41 2aaaA1 SER 5 H -0.02 0.03 -0.35 -0.55 8.46 7.57 2aaaA1 SER 5 HA -0.09 0.11 0.50 -0.75 4.49 4.26 2aaaA1 SER 5 HB2 -0.20 0.10 -0.05 -0.04 3.95 3.76 2aaaA1 SER 5 HB3 -0.17 0.05 0.05 -0.04 3.93 3.82 2aaaA1 TRP 6 H 0.02 0.37 -0.23 -0.55 7.97 7.59 2aaaA1 TRP 6 HA -0.26 0.03 0.44 -0.75 4.62 4.08 2aaaA1 TRP 6 HB2 -0.71 0.06 0.05 -0.04 3.23 2.60 2aaaA1 TRP 6 HB3 -0.72 -0.03 -0.15 -0.04 3.23 2.30 2aaaA1 TRP 6 HD1 -0.10 0.10 -0.30 -0.04 7.22 6.88 2aaaA1 TRP 6 HE1 0.01 0.85 0.06 -0.04 10.20 11.08 2aaaA1 TRP 6 HE3 -0.13 0.03 -0.11 -0.04 7.59 7.33 2aaaA1 TRP 6 HZ2 0.09 -0.03 -0.47 -0.04 7.44 6.99 2aaaA1 TRP 6 HZ3 0.08 -0.06 -0.27 -0.04 7.13 6.84 2aaaA1 TRP 6 HH2 0.14 -0.08 -0.34 -0.04 7.19 6.87 2aaaA1 ARG 7 H -0.04 0.26 -0.37 -0.55 8.46 7.75 2aaaA1 ARG 7 HA -0.02 0.09 0.36 -0.75 4.34 4.02 2aaaA1 ARG 7 HB2 -0.03 0.11 0.05 -0.04 1.90 1.99 2aaaA1 ARG 7 HB3 -0.02 -0.01 -0.13 -0.04 1.80 1.60 2aaaA1 ARG 7 HG2 -0.03 0.12 -0.08 -0.04 1.67 1.64 2aaaA1 ARG 7 HG3 -0.03 -0.01 0.00 -0.04 1.67 1.59 2aaaA1 ARG 7 HD2 -0.02 -0.01 -0.06 -0.04 3.22 3.08 2aaaA1 ARG 7 HD3 -0.03 0.08 -0.17 -0.04 3.22 3.06 2aaaA1 THR 8 H -0.04 0.16 -0.35 -0.55 8.28 7.50 2aaaA1 THR 8 HA 0.03 0.13 0.53 -0.75 4.39 4.33 2aaaA1 THR 8 HB 0.01 -0.02 0.13 -0.04 4.32 4.39 2aaaA1 THR 8 HG23 0.01 -0.02 -0.01 -0.04 1.22 1.16 2aaaA1 GLN 9 H 0.02 0.44 -0.43 -0.55 8.47 7.96 2aaaA1 GLN 9 HA 0.03 0.07 0.37 -0.75 4.36 4.08 2aaaA1 GLN 9 HB2 0.23 0.06 -0.04 -0.04 2.15 2.35 2aaaA1 GLN 9 HB3 0.02 -0.13 -0.03 -0.04 2.02 1.83 2aaaA1 GLN 9 HG2 -0.37 0.08 0.07 -0.04 2.40 2.14 2aaaA1 GLN 9 HG3 -1.19 -0.07 -0.07 -0.04 2.39 1.01 2aaaA1 GLN 9 HE21 -0.20 -0.03 -0.08 -0.04 6.97 6.62 2aaaA1 GLN 9 HE22 -0.49 0.20 -0.04 -0.04 7.69 7.32 2aaaA1 SER 10 H 0.20 0.12 0.19 -0.55 8.46 8.42 2aaaA1 SER 10 HA 0.17 0.28 0.73 -0.75 4.49 4.92 2aaaA1 SER 10 HB2 0.34 -0.05 0.05 -0.04 3.95 4.25 2aaaA1 SER 10 HB3 0.19 0.16 0.08 -0.04 3.93 4.31 2aaaA1 ILE 11 H 0.28 0.67 0.21 -0.55 8.25 8.86 2aaaA1 ILE 11 HA 0.34 0.36 1.18 -0.75 4.18 5.30 2aaaA1 ILE 11 HB 0.26 0.04 -0.02 -0.04 1.89 2.12 2aaaA1 ILE 11 HG12 0.57 -0.02 -0.36 -0.04 1.49 1.65 2aaaA1 ILE 11 HG13 0.40 -0.05 -0.52 -0.04 1.21 1.01 2aaaA1 ILE 11 HG23 0.34 -0.06 -0.49 -0.04 0.93 0.68 2aaaA1 ILE 11 HD13 0.20 0.02 -0.27 -0.04 0.88 0.79 2aaaA1 TYR 12 H 0.12 0.67 0.36 -0.55 8.29 8.89 2aaaA1 TYR 12 HA -0.43 0.16 0.93 -0.75 4.56 4.47 2aaaA1 TYR 12 HB2 -1.46 0.04 -0.02 -0.04 3.06 1.58 2aaaA1 TYR 12 HB3 -0.35 0.02 0.17 -0.04 2.98 2.78 2aaaA1 TYR 12 HD2 -0.54 0.01 -0.12 -0.04 7.15 6.46 2aaaA1 TYR 12 HE2 -0.30 -0.10 -0.11 -0.04 6.85 6.30 2aaaA1 PHE 13 H -0.24 0.82 0.32 -0.55 8.34 8.69 2aaaA1 PHE 13 HA -0.44 0.21 0.79 -0.75 4.62 4.42 2aaaA1 PHE 13 HB2 -0.70 0.03 -0.06 -0.04 3.15 2.37 2aaaA1 PHE 13 HB3 -0.50 0.04 0.02 -0.04 3.06 2.58 2aaaA1 PHE 13 HD2 -1.13 0.14 -0.02 -0.04 7.28 6.23 2aaaA1 PHE 13 HE2 -0.96 -0.15 -0.11 -0.04 7.38 6.13 2aaaA1 PHE 13 HZ -1.54 -0.03 -0.11 -0.04 7.32 5.60 2aaaA1 LEU 14 H -0.33 0.66 0.35 -0.55 8.37 8.50 2aaaA1 LEU 14 HA -0.58 0.06 0.74 -0.75 4.35 3.82 2aaaA1 LEU 14 HB2 -0.16 -0.06 -0.04 -0.04 1.64 1.34 2aaaA1 LEU 14 HB3 -0.44 0.04 -0.10 -0.04 1.64 1.10 2aaaA1 LEU 14 HG -0.19 0.14 0.06 -0.04 1.64 1.61 2aaaA1 LEU 14 HD13 -0.05 -0.05 -0.37 -0.04 0.93 0.43 2aaaA1 LEU 14 HD23 -0.44 0.02 -0.13 -0.04 0.89 0.29 2aaaA1 LEU 15 H -0.22 0.21 0.08 -0.55 8.37 7.89 2aaaA1 LEU 15 HA -0.15 0.15 0.75 -0.75 4.35 4.34 2aaaA1 LEU 15 HB2 -0.07 0.02 0.15 -0.04 1.64 1.70 2aaaA1 LEU 15 HB3 0.00 -0.06 0.05 -0.04 1.64 1.59 2aaaA1 LEU 15 HG 0.02 0.08 -0.03 -0.04 1.64 1.67 2aaaA1 LEU 15 HD13 0.18 0.02 -0.03 -0.04 0.93 1.05 2aaaA1 LEU 15 HD23 -0.22 0.01 -0.09 -0.04 0.89 0.55 2aaaA1 THR 16 H -0.16 0.20 0.19 -0.55 8.28 7.97 2aaaA1 THR 16 HA -0.10 0.08 0.27 -0.75 4.39 3.89 2aaaA1 THR 16 HB -1.35 0.05 0.01 -0.04 4.32 2.99 2aaaA1 THR 16 HG23 -0.91 0.03 -0.26 -0.04 1.22 0.04 2aaaA1 ASP 17 H -0.10 0.15 -0.26 -0.55 8.40 7.65 2aaaA1 ASP 17 HA 0.19 0.15 0.59 -0.75 4.63 4.81 2aaaA1 ASP 17 HB2 0.51 0.14 0.09 -0.04 2.71 3.41 2aaaA1 ASP 17 HB3 0.23 0.07 -0.00 -0.04 2.70 2.95 2aaaA1 ARG 18 H 0.03 0.33 -0.36 -0.55 8.46 7.91 2aaaA1 ARG 18 HA -0.19 0.16 0.81 -0.75 4.34 4.36 2aaaA1 ARG 18 HB2 -0.07 -0.02 -0.02 -0.04 1.90 1.74 2aaaA1 ARG 18 HB3 -0.23 0.06 -0.09 -0.04 1.80 1.49 2aaaA1 ARG 18 HG2 0.01 -0.20 -0.19 -0.04 1.67 1.25 2aaaA1 ARG 18 HG3 -0.04 0.10 -0.10 -0.04 1.67 1.59 2aaaA1 ARG 18 HD2 -0.23 0.36 -0.04 -0.04 3.22 3.27 2aaaA1 ARG 18 HD3 -0.25 -0.04 -0.11 -0.04 3.22 2.78 2aaaA1 PHE 19 H 0.23 0.31 -0.08 -0.55 8.34 8.25 2aaaA1 PHE 19 HA 0.03 0.06 0.85 -0.75 4.62 4.81 2aaaA1 PHE 19 HB2 0.02 -0.07 -0.02 -0.04 3.15 3.04 2aaaA1 PHE 19 HB3 0.10 0.03 0.02 -0.04 3.06 3.17 2aaaA1 PHE 19 HD2 0.17 -0.05 -0.13 -0.04 7.28 7.22 2aaaA1 PHE 19 HE2 0.32 0.04 -0.07 -0.04 7.38 7.62 2aaaA1 PHE 19 HZ 0.31 0.10 -0.07 -0.04 7.32 7.62 2aaaA1 GLY 20 H 0.33 0.24 0.06 -0.55 8.43 8.51 2aaaA1 GLY 20 HA2 0.11 0.15 0.45 -0.51 4.01 4.21 2aaaA1 GLY 20 HA3 -0.12 0.24 0.23 -0.51 4.01 3.85 2aaaA1 ARG 21 H -0.16 0.27 0.09 -0.55 8.46 8.11 2aaaA1 ARG 21 HA -0.09 0.14 0.68 -0.75 4.34 4.32 2aaaA1 ARG 21 HB2 -0.43 0.05 0.02 -0.04 1.90 1.50 2aaaA1 ARG 21 HB3 -0.27 -0.14 0.01 -0.04 1.80 1.37 2aaaA1 ARG 21 HG2 -0.41 0.23 -0.23 -0.04 1.67 1.22 2aaaA1 ARG 21 HG3 -0.88 -0.07 -0.40 -0.04 1.67 0.28 2aaaA1 ARG 21 HD2 -1.75 0.13 -0.14 -0.04 3.22 1.42 2aaaA1 ARG 21 HD3 -1.40 0.04 -0.11 -0.04 3.22 1.70 2aaaA1 THR 22 H -0.05 0.30 0.20 -0.55 8.28 8.18 2aaaA1 THR 22 HA 0.02 0.10 0.36 -0.75 4.39 4.13 2aaaA1 THR 22 HB -0.02 0.03 0.15 -0.04 4.32 4.44 2aaaA1 THR 22 HG23 0.01 0.03 -0.05 -0.04 1.22 1.16 2aaaA1 ASP 23 H -0.09 0.03 -0.13 -0.55 8.40 7.68 2aaaA1 ASP 23 HA -0.04 0.22 0.57 -0.75 4.63 4.63 2aaaA1 ASP 23 HB2 -0.06 0.07 0.16 -0.04 2.71 2.83 2aaaA1 ASP 23 HB3 -0.07 0.02 0.06 -0.04 2.70 2.68 2aaaA1 ASN 24 H -0.01 0.42 -0.67 -0.55 8.53 7.72 2aaaA1 ASN 24 HA 0.11 0.09 0.22 -0.75 4.76 4.42 2aaaA1 ASN 24 HB2 -0.01 0.07 -0.07 -0.04 2.88 2.83 2aaaA1 ASN 24 HB3 0.07 0.01 0.15 -0.04 2.79 2.98 2aaaA1 ASN 24 HD21 -0.07 0.02 -0.07 -0.04 7.03 6.88 2aaaA1 ASN 24 HD22 -0.03 -0.01 -0.12 -0.04 7.74 7.53 2aaaA1 SER 25 H -0.18 -0.07 -0.63 -0.55 8.46 7.04 2aaaA1 SER 25 HA -0.09 0.10 0.39 -0.75 4.49 4.13 2aaaA1 SER 25 HB2 -0.14 0.15 0.04 -0.04 3.95 3.96 2aaaA1 SER 25 HB3 -0.32 -0.03 0.02 -0.04 3.93 3.57 2aaaA1 THR 26 H -0.04 0.08 0.19 -0.55 8.28 7.97 2aaaA1 THR 26 HA 0.15 0.20 0.60 -0.75 4.39 4.58 2aaaA1 THR 26 HB 0.03 -0.04 0.08 -0.04 4.32 4.35 2aaaA1 THR 26 HG23 0.04 -0.00 -0.10 -0.04 1.22 1.12 2aaaA1 THR 27 H -0.04 -0.16 0.05 -0.55 8.28 7.58 2aaaA1 THR 27 HA 0.12 0.29 0.81 -0.75 4.39 4.85 2aaaA1 THR 27 HB 0.03 0.03 0.09 -0.04 4.32 4.43 2aaaA1 THR 27 HG23 0.02 0.01 -0.10 -0.04 1.22 1.11 2aaaA1 ALA 28 H -0.14 -0.04 -0.09 -0.55 8.40 7.58 2aaaA1 ALA 28 HA 0.03 -0.06 0.42 -0.75 4.34 3.97 2aaaA1 ALA 28 HB3 -0.35 0.02 0.02 -0.04 1.41 1.07 2aaaA1 THR 29 H 0.09 0.04 0.18 -0.55 8.28 8.03 2aaaA1 THR 29 HA 0.10 0.10 0.30 -0.75 4.39 4.13 2aaaA1 THR 29 HB 0.05 -0.02 -0.03 -0.04 4.32 4.29 2aaaA1 THR 29 HG23 0.02 -0.02 -0.06 -0.04 1.22 1.11 2aaaA1 CYS 30 H 0.01 0.15 -0.02 -0.55 8.50 8.10 2aaaA1 CYS 30 HA 0.01 0.15 0.63 -0.75 4.58 4.62 2aaaA1 CYS 30 HB2 0.08 0.17 -0.24 -0.04 2.97 2.93 2aaaA1 CYS 30 HB3 -0.23 -0.07 0.12 -0.04 2.97 2.75 2aaaA1 ASN 31 H -0.04 0.21 -0.02 -0.55 8.53 8.14 2aaaA1 ASN 31 HA -0.07 0.11 0.69 -0.75 4.76 4.73 2aaaA1 ASN 31 HB2 -0.02 0.06 0.07 -0.04 2.88 2.94 2aaaA1 ASN 31 HB3 -0.04 0.03 0.14 -0.04 2.79 2.88 2aaaA1 ASN 31 HD21 0.01 0.03 -0.03 -0.04 7.03 6.99 2aaaA1 ASN 31 HD22 -0.00 0.05 -0.01 -0.04 7.74 7.74 2aaaA1 THR 32 H -0.15 0.27 0.09 -0.55 8.28 7.93 2aaaA1 THR 32 HA -0.22 0.11 0.36 -0.75 4.39 3.89 2aaaA1 THR 32 HB -0.32 0.14 -0.36 -0.04 4.32 3.74 2aaaA1 THR 32 HG23 -0.19 0.03 -0.16 -0.04 1.22 0.87 2aaaA1 GLY 33 H -0.23 0.08 -0.18 -0.55 8.43 7.55 2aaaA1 GLY 33 HA2 -0.36 0.11 0.38 -0.51 4.01 3.63 2aaaA1 GLY 33 HA3 -0.14 0.04 0.21 -0.51 4.01 3.60 2aaaA1 ASN 34 H -0.10 0.18 -0.63 -0.55 8.53 7.43 2aaaA1 ASN 34 HA -0.01 0.13 0.52 -0.75 4.76 4.65 2aaaA1 ASN 34 HB2 -0.06 0.26 0.07 -0.04 2.88 3.11 2aaaA1 ASN 34 HB3 -0.02 -0.03 -0.03 -0.04 2.79 2.67 2aaaA1 ASN 34 HD21 -0.00 0.00 -0.02 -0.04 7.03 6.97 2aaaA1 ASN 34 HD22 -0.01 0.00 -0.01 -0.04 7.74 7.68 2aaaA1 GLU 35 H -0.11 0.46 -0.33 -0.55 8.60 8.07 2aaaA1 GLU 35 HA -0.17 0.05 0.27 -0.75 4.29 3.68 2aaaA1 GLU 35 HB2 0.10 0.05 -0.17 -0.04 2.09 2.03 2aaaA1 GLU 35 HB3 0.24 -0.03 0.15 -0.04 1.99 2.31 2aaaA1 GLU 35 HG2 0.09 -0.04 0.03 -0.04 2.34 2.37 2aaaA1 GLU 35 HG3 -0.02 0.11 -0.13 -0.04 2.34 2.25 2aaaA1 ILE 36 H -0.17 0.16 -0.17 -0.55 8.25 7.53 2aaaA1 ILE 36 HA 0.05 0.06 0.83 -0.75 4.18 4.37 2aaaA1 ILE 36 HB 0.07 0.00 0.04 -0.04 1.89 1.96 2aaaA1 ILE 36 HG12 -0.04 -0.06 -0.16 -0.04 1.49 1.19 2aaaA1 ILE 36 HG13 -0.03 0.02 -0.41 -0.04 1.21 0.75 2aaaA1 ILE 36 HG23 0.04 0.09 -0.16 -0.04 0.93 0.86 2aaaA1 ILE 36 HD13 0.02 0.01 -0.07 -0.04 0.88 0.80 2aaaA1 TYR 37 H 0.24 0.14 0.09 -0.55 8.29 8.21 2aaaA1 TYR 37 HA 0.01 0.01 0.59 -0.75 4.56 4.42 2aaaA1 TYR 37 HB2 0.01 0.04 0.13 -0.04 3.06 3.20 2aaaA1 TYR 37 HB3 0.04 0.01 -0.05 -0.04 2.98 2.94 2aaaA1 TYR 37 HD2 0.06 0.01 0.00 -0.04 7.15 7.18 2aaaA1 TYR 37 HE2 -0.24 0.05 -0.10 -0.04 6.85 6.51 2aaaA1 CYS 38 H 0.11 0.10 0.18 -0.55 8.50 8.35 2aaaA1 CYS 38 HA 0.13 0.17 0.63 -0.75 4.58 4.76 2aaaA1 CYS 38 HB2 0.15 0.04 0.04 -0.04 2.97 3.17 2aaaA1 CYS 38 HB3 0.37 0.05 0.04 -0.04 2.97 3.39 2aaaA1 GLY 39 H 0.27 -0.08 0.00 -0.55 8.43 8.08 2aaaA1 GLY 39 HA2 0.12 0.05 0.25 -0.51 4.01 3.91 2aaaA1 GLY 39 HA3 0.06 0.21 0.86 -0.51 4.01 4.63 2aaaA1 GLY 40 H 0.32 0.31 0.14 -0.55 8.43 8.65 2aaaA1 GLY 40 HA2 0.14 0.09 0.26 -0.51 4.01 3.99 2aaaA1 GLY 40 HA3 0.23 0.10 0.31 -0.51 4.01 4.14 2aaaA1 SER 41 H 0.08 0.46 0.43 -0.55 8.46 8.88 2aaaA1 SER 41 HA -0.12 0.22 0.96 -0.75 4.49 4.80 2aaaA1 SER 41 HB2 0.01 0.07 0.26 -0.04 3.95 4.25 2aaaA1 SER 41 HB3 0.00 0.24 -0.01 -0.04 3.93 4.12 2aaaA1 TRP 42 H -0.11 0.87 0.34 -0.55 7.97 8.53 2aaaA1 TRP 42 HA 0.05 0.11 0.52 -0.75 4.62 4.55 2aaaA1 TRP 42 HB2 0.08 -0.01 0.03 -0.04 3.23 3.28 2aaaA1 TRP 42 HB3 0.05 0.07 -0.06 -0.04 3.23 3.25 2aaaA1 TRP 42 HD1 -0.03 -0.02 -0.04 -0.04 7.22 7.09 2aaaA1 TRP 42 HE1 -0.01 0.08 -0.07 -0.04 10.20 10.17 2aaaA1 TRP 42 HE3 0.10 -0.12 -0.20 -0.04 7.59 7.33 2aaaA1 TRP 42 HZ2 0.24 0.07 0.03 -0.04 7.44 7.74 2aaaA1 TRP 42 HZ3 0.10 0.02 -0.55 -0.04 7.13 6.66 2aaaA1 TRP 42 HH2 0.12 -0.00 -0.05 -0.04 7.19 7.21 2aaaA1 GLN 43 H 0.19 0.14 -0.03 -0.55 8.47 8.22 2aaaA1 GLN 43 HA 0.14 0.16 0.53 -0.75 4.36 4.43 2aaaA1 GLN 43 HB2 0.12 0.00 0.12 -0.04 2.15 2.36 2aaaA1 GLN 43 HB3 0.09 -0.03 0.13 -0.04 2.02 2.16 2aaaA1 GLN 43 HG2 0.05 0.03 0.03 -0.04 2.40 2.47 2aaaA1 GLN 43 HG3 0.05 0.03 -0.05 -0.04 2.39 2.38 2aaaA1 GLN 43 HE21 0.03 0.06 -0.01 -0.04 6.97 7.02 2aaaA1 GLN 43 HE22 0.02 0.00 -0.00 -0.04 7.69 7.67 2aaaA1 GLY 44 H 0.12 0.05 -0.36 -0.55 8.43 7.69 2aaaA1 GLY 44 HA2 0.16 0.22 -0.13 -0.51 4.01 3.74 2aaaA1 GLY 44 HA3 0.15 0.15 -0.37 -0.51 4.01 3.42 2aaaA1 ILE 45 H 0.25 0.19 -0.59 -0.55 8.25 7.55 2aaaA1 ILE 45 HA 0.57 0.05 0.44 -0.75 4.18 4.48 2aaaA1 ILE 45 HB 0.22 0.14 0.08 -0.04 1.89 2.29 2aaaA1 ILE 45 HG12 0.22 -0.06 -0.06 -0.04 1.49 1.55 2aaaA1 ILE 45 HG13 0.29 0.09 0.03 -0.04 1.21 1.58 2aaaA1 ILE 45 HG23 0.09 0.01 -0.19 -0.04 0.93 0.79 2aaaA1 ILE 45 HD13 0.24 -0.02 -0.03 -0.04 0.88 1.03 2aaaA1 ILE 46 H 0.17 0.37 -0.05 -0.55 8.25 8.19 2aaaA1 ILE 46 HA 0.08 0.07 0.34 -0.75 4.18 3.91 2aaaA1 ILE 46 HB 0.08 0.10 0.18 -0.04 1.89 2.21 2aaaA1 ILE 46 HG12 0.07 0.02 0.03 -0.04 1.49 1.57 2aaaA1 ILE 46 HG13 0.13 0.21 0.13 -0.04 1.21 1.64 2aaaA1 ILE 46 HG23 0.03 0.00 -0.08 -0.04 0.93 0.84 2aaaA1 ILE 46 HD13 0.08 -0.02 -0.13 -0.04 0.88 0.76 2aaaA1 ASP 47 H 0.07 0.48 -0.28 -0.55 8.40 8.12 2aaaA1 ASP 47 HA -0.12 0.02 0.34 -0.75 4.63 4.12 2aaaA1 ASP 47 HB2 -0.02 0.02 -0.03 -0.04 2.71 2.64 2aaaA1 ASP 47 HB3 -0.39 -0.02 -0.04 -0.04 2.70 2.21 2aaaA1 HIS 48 H 0.17 0.39 -0.50 -0.55 8.41 7.93 2aaaA1 HIS 48 HA -0.05 0.09 0.77 -0.75 4.63 4.69 2aaaA1 HIS 48 HB2 0.09 0.08 0.07 -0.04 3.26 3.46 2aaaA1 HIS 48 HB3 -0.36 -0.10 0.14 -0.04 3.20 2.84 2aaaA1 HIS 48 HD2 -0.95 -0.01 -0.01 -0.04 6.97 5.95 2aaaA1 HIS 48 HE1 -0.11 -0.05 0.02 -0.04 7.75 7.57 2aaaA1 LEU 49 H 0.08 0.48 -0.15 -0.55 8.37 8.23 2aaaA1 LEU 49 HA 0.14 0.01 0.44 -0.75 4.35 4.18 2aaaA1 LEU 49 HB2 0.05 0.13 0.14 -0.04 1.64 1.92 2aaaA1 LEU 49 HB3 0.05 0.03 -0.01 -0.04 1.64 1.67 2aaaA1 LEU 49 HG 0.09 0.04 0.01 -0.04 1.64 1.74 2aaaA1 LEU 49 HD13 0.03 0.02 -0.10 -0.04 0.93 0.83 2aaaA1 LEU 49 HD23 0.07 -0.02 -0.08 -0.04 0.89 0.81 2aaaA1 ASP 50 H 0.06 0.15 -0.20 -0.55 8.40 7.87 2aaaA1 ASP 50 HA 0.06 0.13 0.43 -0.75 4.63 4.50 2aaaA1 ASP 50 HB2 0.06 -0.04 0.04 -0.04 2.71 2.73 2aaaA1 ASP 50 HB3 0.07 0.04 -0.10 -0.04 2.70 2.67 2aaaA1 TYR 51 H 0.23 0.14 -0.34 -0.55 8.29 7.77 2aaaA1 TYR 51 HA 0.20 0.05 0.35 -0.75 4.56 4.40 2aaaA1 TYR 51 HB2 0.09 -0.02 0.08 -0.04 3.06 3.18 2aaaA1 TYR 51 HB3 0.19 0.28 0.13 -0.04 2.98 3.54 2aaaA1 TYR 51 HD2 0.33 0.08 -0.11 -0.04 7.15 7.41 2aaaA1 TYR 51 HE2 0.30 -0.03 -0.30 -0.04 6.85 6.78 2aaaA1 ILE 52 H 0.21 0.32 -0.22 -0.55 8.25 8.00 2aaaA1 ILE 52 HA -0.29 -0.01 0.34 -0.75 4.18 3.47 2aaaA1 ILE 52 HB 0.01 0.09 0.08 -0.04 1.89 2.04 2aaaA1 ILE 52 HG12 -0.40 -0.10 -0.07 -0.04 1.49 0.88 2aaaA1 ILE 52 HG13 0.30 0.13 -0.00 -0.04 1.21 1.60 2aaaA1 ILE 52 HG23 -0.18 0.00 -0.18 -0.04 0.93 0.52 2aaaA1 ILE 52 HD13 -0.32 -0.01 -0.10 -0.04 0.88 0.40 2aaaA1 GLU 53 H 0.05 0.70 -0.01 -0.55 8.60 8.80 2aaaA1 GLU 53 HA 0.05 0.12 0.39 -0.75 4.29 4.09 2aaaA1 GLU 53 HB2 0.04 0.07 0.11 -0.04 2.09 2.27 2aaaA1 GLU 53 HB3 0.03 -0.03 0.05 -0.04 1.99 2.00 2aaaA1 GLU 53 HG2 0.01 -0.05 0.04 -0.04 2.34 2.30 2aaaA1 GLU 53 HG3 0.03 0.13 0.06 -0.04 2.34 2.51 2aaaA1 GLY 54 H 0.05 0.47 -0.37 -0.55 8.43 8.03 2aaaA1 GLY 54 HA2 0.02 0.03 0.45 -0.51 4.01 4.01 2aaaA1 GLY 54 HA3 0.13 -0.02 0.30 -0.51 4.01 3.92 2aaaA1 MET 55 H -0.17 0.45 -0.33 -0.55 8.47 7.87 2aaaA1 MET 55 HA -0.41 0.12 0.77 -0.75 4.52 4.25 2aaaA1 MET 55 HB2 -0.05 0.09 0.02 -0.04 2.15 2.16 2aaaA1 MET 55 HB3 -0.44 -0.07 0.05 -0.04 2.03 1.53 2aaaA1 MET 55 HG2 -0.76 0.12 0.15 -0.04 2.63 2.09 2aaaA1 MET 55 HG3 -1.41 0.04 -0.01 -0.04 2.56 1.15 2aaaA1 MET 55 HE3 -0.44 0.04 -0.03 -0.04 2.10 1.62 2aaaA1 GLY 56 H -0.13 0.50 -0.36 -0.55 8.43 7.89 2aaaA1 GLY 56 HA2 -0.11 0.12 0.28 -0.51 4.01 3.79 2aaaA1 GLY 56 HA3 -0.22 0.00 0.24 -0.51 4.01 3.53 2aaaA1 PHE 57 H -0.11 0.07 -0.23 -0.55 8.34 7.51 2aaaA1 PHE 57 HA 0.11 0.04 0.44 -0.75 4.62 4.45 2aaaA1 PHE 57 HB2 -0.01 -0.02 -0.09 -0.04 3.15 2.99 2aaaA1 PHE 57 HB3 0.12 0.04 -0.01 -0.04 3.06 3.17 2aaaA1 PHE 57 HD2 -0.00 0.09 -0.27 -0.04 7.28 7.05 2aaaA1 PHE 57 HE2 0.12 -0.03 -0.12 -0.04 7.38 7.30 2aaaA1 PHE 57 HZ 0.30 -0.10 -0.09 -0.04 7.32 7.39 2aaaA1 THR 58 H 0.29 0.37 0.38 -0.55 8.28 8.77 2aaaA1 THR 58 HA 0.09 0.28 0.93 -0.75 4.39 4.94 2aaaA1 THR 58 HB 0.14 0.05 0.20 -0.04 4.32 4.67 2aaaA1 THR 58 HG23 0.06 0.05 0.00 -0.04 1.22 1.29 2aaaA1 ALA 59 H 0.29 0.27 0.26 -0.55 8.40 8.68 2aaaA1 ALA 59 HA 0.23 0.19 0.75 -0.75 4.34 4.75 2aaaA1 ALA 59 HB3 0.41 0.02 -0.16 -0.04 1.41 1.64 2aaaA1 ILE 60 H 0.25 0.52 0.33 -0.55 8.25 8.79 2aaaA1 ILE 60 HA 0.20 0.20 1.24 -0.75 4.18 5.07 2aaaA1 ILE 60 HB 0.11 0.03 0.05 -0.04 1.89 2.04 2aaaA1 ILE 60 HG12 0.10 0.10 0.02 -0.04 1.49 1.67 2aaaA1 ILE 60 HG13 0.14 -0.06 -0.13 -0.04 1.21 1.11 2aaaA1 ILE 60 HG23 0.08 -0.01 -0.13 -0.04 0.93 0.83 2aaaA1 ILE 60 HD13 0.05 -0.02 -0.12 -0.04 0.88 0.75 2aaaA1 TRP 61 H 0.25 0.62 0.26 -0.55 7.97 8.55 2aaaA1 TRP 61 HA 0.07 0.32 0.90 -0.75 4.62 5.16 2aaaA1 TRP 61 HB2 -0.02 0.05 -0.13 -0.04 3.23 3.08 2aaaA1 TRP 61 HB3 0.05 -0.07 -0.05 -0.04 3.23 3.12 2aaaA1 TRP 61 HD1 0.02 0.32 -0.30 -0.04 7.22 7.22 2aaaA1 TRP 61 HE1 -0.17 -0.04 -0.18 -0.04 10.20 9.76 2aaaA1 TRP 61 HE3 -0.23 0.07 -0.20 -0.04 7.59 7.18 2aaaA1 TRP 61 HZ2 -0.66 -0.05 -0.14 -0.04 7.44 6.55 2aaaA1 TRP 61 HZ3 -0.46 0.04 -0.17 -0.04 7.13 6.51 2aaaA1 TRP 61 HH2 -0.71 -0.06 -0.14 -0.04 7.19 6.24 2aaaA1 ILE 62 H 0.35 0.57 0.32 -0.55 8.25 8.95 2aaaA1 ILE 62 HA 0.12 0.24 1.10 -0.75 4.18 4.89 2aaaA1 ILE 62 HB 0.18 -0.09 0.08 -0.04 1.89 2.02 2aaaA1 ILE 62 HG12 0.14 0.12 0.08 -0.04 1.49 1.79 2aaaA1 ILE 62 HG13 0.19 0.11 -0.07 -0.04 1.21 1.40 2aaaA1 ILE 62 HG23 0.11 -0.01 -0.17 -0.04 0.93 0.82 2aaaA1 ILE 62 HD13 0.04 -0.02 -0.05 -0.04 0.88 0.81 2aaaA1 SER 63 H 0.07 -0.08 0.26 -0.55 8.46 8.16 2aaaA1 SER 63 HA 0.17 0.05 0.47 -0.75 4.49 4.43 2aaaA1 SER 63 HB2 0.00 -0.05 0.09 -0.04 3.95 3.95 2aaaA1 SER 63 HB3 0.03 0.23 0.08 -0.04 3.93 4.22 2aaaA1 PRO 64 HA 0.20 0.26 0.52 -0.51 4.44 4.91 2aaaA1 PRO 64 HB2 0.08 0.10 0.12 -0.04 2.28 2.53 2aaaA1 PRO 64 HB3 0.14 -0.02 0.13 -0.04 2.02 2.23 2aaaA1 PRO 64 HG2 -0.19 -0.01 -0.19 -0.04 2.03 1.60 2aaaA1 PRO 64 HG3 0.11 0.03 -0.13 -0.04 2.03 2.01 2aaaA1 PRO 64 HD2 -0.22 0.16 0.28 -0.04 3.68 3.85 2aaaA1 PRO 64 HD3 -0.09 0.04 0.24 -0.04 3.65 3.80 2aaaA1 ILE 65 H 0.28 0.13 0.24 -0.55 8.25 8.35 2aaaA1 ILE 65 HA 0.58 0.30 1.18 -0.75 4.18 5.49 2aaaA1 ILE 65 HB 0.34 -0.11 0.14 -0.04 1.89 2.22 2aaaA1 ILE 65 HG12 0.02 0.06 0.01 -0.04 1.49 1.53 2aaaA1 ILE 65 HG13 0.28 -0.04 0.11 -0.04 1.21 1.52 2aaaA1 ILE 65 HG23 0.10 0.02 -0.06 -0.04 0.93 0.95 2aaaA1 ILE 65 HD13 0.09 0.01 -0.15 -0.04 0.88 0.79 2aaaA1 THR 66 H 0.28 0.03 0.08 -0.55 8.28 8.13 2aaaA1 THR 66 HA 0.26 0.32 0.60 -0.75 4.39 4.82 2aaaA1 THR 66 HB 0.20 0.11 0.09 -0.04 4.32 4.68 2aaaA1 THR 66 HG23 0.39 0.02 0.10 -0.04 1.22 1.70 2aaaA1 GLU 67 H 0.18 0.46 0.00 -0.55 8.60 8.70 2aaaA1 GLU 67 HA 0.07 -0.08 0.27 -0.75 4.29 3.80 2aaaA1 GLU 67 HB2 0.13 0.04 -0.10 -0.04 2.09 2.12 2aaaA1 GLU 67 HB3 0.12 -0.05 0.16 -0.04 1.99 2.19 2aaaA1 GLU 67 HG2 0.06 -0.06 0.08 -0.04 2.34 2.37 2aaaA1 GLU 67 HG3 0.08 -0.01 0.04 -0.04 2.34 2.41 2aaaA1 GLN 68 H 0.06 0.04 0.12 -0.55 8.47 8.15 2aaaA1 GLN 68 HA 0.18 0.16 0.72 -0.75 4.36 4.66 2aaaA1 GLN 68 HB2 0.12 0.01 -0.08 -0.04 2.15 2.15 2aaaA1 GLN 68 HB3 0.18 -0.05 0.08 -0.04 2.02 2.19 2aaaA1 GLN 68 HG2 0.05 0.02 -0.07 -0.04 2.40 2.35 2aaaA1 GLN 68 HG3 -0.01 0.10 -0.02 -0.04 2.39 2.42 2aaaA1 GLN 68 HE21 0.14 0.18 -0.29 -0.04 6.97 6.95 2aaaA1 GLN 68 HE22 0.13 0.54 -0.33 -0.04 7.69 7.99 2aaaA1 LEU 69 H 0.26 0.35 0.17 -0.55 8.37 8.60 2aaaA1 LEU 69 HA 0.09 0.12 0.46 -0.75 4.35 4.26 2aaaA1 LEU 69 HB2 0.01 -0.06 0.07 -0.04 1.64 1.62 2aaaA1 LEU 69 HB3 0.12 0.16 -0.01 -0.04 1.64 1.87 2aaaA1 LEU 69 HG 0.44 -0.02 0.09 -0.04 1.64 2.11 2aaaA1 LEU 69 HD13 0.22 -0.01 -0.16 -0.04 0.93 0.93 2aaaA1 LEU 69 HD23 -0.17 -0.02 -0.25 -0.04 0.89 0.41 2aaaA1 PRO 70 HA 0.08 0.13 0.67 -0.51 4.44 4.81 2aaaA1 PRO 70 HB2 0.01 0.01 0.01 -0.04 2.28 2.27 2aaaA1 PRO 70 HB3 0.01 0.03 0.10 -0.04 2.02 2.12 2aaaA1 PRO 70 HG2 -0.00 0.02 0.05 -0.04 2.03 2.06 2aaaA1 PRO 70 HG3 0.01 0.07 0.09 -0.04 2.03 2.16 2aaaA1 PRO 70 HD2 -0.00 0.05 0.22 -0.04 3.68 3.91 2aaaA1 PRO 70 HD3 0.04 0.22 0.27 -0.04 3.65 4.14 2aaaA1 GLN 71 H 0.05 0.04 -0.14 -0.55 8.47 7.87 2aaaA1 GLN 71 HA 0.04 0.14 0.69 -0.75 4.36 4.48 2aaaA1 GLN 71 HB2 -0.02 -0.05 -0.04 -0.04 2.15 2.00 2aaaA1 GLN 71 HB3 -0.01 0.12 -0.03 -0.04 2.02 2.06 2aaaA1 GLN 71 HG2 -0.05 0.06 0.03 -0.04 2.40 2.40 2aaaA1 GLN 71 HG3 -0.01 0.01 -0.05 -0.04 2.39 2.30 2aaaA1 GLN 71 HE21 -0.08 0.01 0.05 -0.04 6.97 6.91 2aaaA1 GLN 71 HE22 -0.05 0.03 0.02 -0.04 7.69 7.65 2aaaA1 ASP 72 H 0.05 0.18 0.19 -0.55 8.40 8.27 2aaaA1 ASP 72 HA 0.14 0.20 0.75 -0.75 4.63 4.96 2aaaA1 ASP 72 HB2 0.08 -0.00 0.03 -0.04 2.71 2.77 2aaaA1 ASP 72 HB3 0.05 -0.02 0.04 -0.04 2.70 2.74 2aaaA1 THR 73 H 0.14 0.35 0.12 -0.55 8.28 8.34 2aaaA1 THR 73 HA 0.04 0.18 0.72 -0.75 4.39 4.57 2aaaA1 THR 73 HB -0.00 -0.07 0.05 -0.04 4.32 4.26 2aaaA1 THR 73 HG23 -0.04 0.04 -0.30 -0.04 1.22 0.88 2aaaA1 ALA 74 H 0.04 0.18 0.13 -0.55 8.40 8.20 2aaaA1 ALA 74 HA 0.06 0.17 0.52 -0.75 4.34 4.34 2aaaA1 ALA 74 HB3 0.04 0.01 0.10 -0.04 1.41 1.52 2aaaA1 ASP 75 H 0.10 -0.03 -0.42 -0.55 8.40 7.50 2aaaA1 ASP 75 HA 0.17 0.17 0.62 -0.75 4.63 4.82 2aaaA1 ASP 75 HB2 0.07 -0.05 -0.07 -0.04 2.71 2.61 2aaaA1 ASP 75 HB3 0.38 0.07 0.00 -0.04 2.70 3.11 2aaaA1 GLY 76 H 0.17 0.38 -0.38 -0.55 8.43 8.06 2aaaA1 GLY 76 HA2 0.16 0.10 0.34 -0.51 4.01 4.10 2aaaA1 GLY 76 HA3 0.24 0.11 0.59 -0.51 4.01 4.44 2aaaA1 GLU 77 H 0.18 0.95 0.48 -0.55 8.60 9.66 2aaaA1 GLU 77 HA 0.32 0.33 1.03 -0.75 4.29 5.22 2aaaA1 GLU 77 HB2 0.07 -0.17 0.05 -0.04 2.09 1.99 2aaaA1 GLU 77 HB3 0.21 0.00 0.07 -0.04 1.99 2.23 2aaaA1 GLU 77 HG2 0.18 0.11 -0.09 -0.04 2.34 2.50 2aaaA1 GLU 77 HG3 0.14 0.09 0.04 -0.04 2.34 2.57 2aaaA1 ALA 78 H 0.07 0.32 0.08 -0.55 8.40 8.31 2aaaA1 ALA 78 HA -1.39 0.08 0.37 -0.75 4.34 2.64 2aaaA1 ALA 78 HB3 0.10 0.03 0.13 -0.04 1.41 1.63 2aaaA1 TYR 79 H -0.75 0.49 -0.54 -0.55 8.29 6.94 2aaaA1 TYR 79 HA -1.26 0.07 0.26 -0.75 4.56 2.88 2aaaA1 TYR 79 HB2 -0.35 -0.08 0.00 -0.04 3.06 2.59 2aaaA1 TYR 79 HB3 -0.84 -0.04 -0.19 -0.04 2.98 1.87 2aaaA1 TYR 79 HD2 -0.24 -0.04 -0.29 -0.04 7.15 6.54 2aaaA1 TYR 79 HE2 -0.04 0.04 -0.07 -0.04 6.85 6.74 2aaaA1 HIS 80 H -2.10 0.12 -0.26 -0.55 8.41 5.63 2aaaA1 HIS 80 HA -0.26 0.08 0.62 -0.75 4.63 4.31 2aaaA1 HIS 80 HB2 -0.16 0.03 0.00 -0.04 3.26 3.09 2aaaA1 HIS 80 HB3 -0.50 0.05 0.01 -0.04 3.20 2.71 2aaaA1 HIS 80 HD2 -1.17 0.06 -0.01 -0.04 6.97 5.81 2aaaA1 HIS 80 HE1 -2.32 0.01 -0.15 -0.04 7.75 5.24 2aaaA1 GLY 81 H -0.48 0.32 -0.26 -0.55 8.43 7.47 2aaaA1 GLY 81 HA2 -0.04 0.11 0.15 -0.51 4.01 3.73 2aaaA1 GLY 81 HA3 -0.07 0.18 0.42 -0.51 4.01 4.03 2aaaA1 TYR 82 H 0.18 0.01 -0.30 -0.55 8.29 7.62 2aaaA1 TYR 82 HA 0.16 0.26 0.53 -0.75 4.56 4.75 2aaaA1 TYR 82 HB2 -0.11 -0.03 -0.07 -0.04 3.06 2.81 2aaaA1 TYR 82 HB3 0.25 0.04 0.05 -0.04 2.98 3.28 2aaaA1 TYR 82 HD2 -0.10 0.00 -0.13 -0.04 7.15 6.88 2aaaA1 TYR 82 HE2 0.17 -0.01 -0.08 -0.04 6.85 6.88 2aaaA1 TRP 83 H 0.32 0.05 -0.32 -0.55 7.97 7.48 2aaaA1 TRP 83 HA 0.24 0.24 0.48 -0.75 4.62 4.83 2aaaA1 TRP 83 HB2 0.13 -0.08 0.10 -0.04 3.23 3.34 2aaaA1 TRP 83 HB3 0.14 -0.02 0.09 -0.04 3.23 3.39 2aaaA1 TRP 83 HD1 0.23 0.30 -0.56 -0.04 7.22 7.15 2aaaA1 TRP 83 HE1 0.05 0.02 -0.16 -0.04 10.20 10.07 2aaaA1 TRP 83 HE3 0.06 -0.04 -0.10 -0.04 7.59 7.47 2aaaA1 TRP 83 HZ2 0.11 0.01 -0.11 -0.04 7.44 7.41 2aaaA1 TRP 83 HZ3 0.06 0.18 -0.26 -0.04 7.13 7.07 2aaaA1 TRP 83 HH2 0.12 0.26 -0.43 -0.04 7.19 7.09 2aaaA1 GLN 84 H 0.26 0.25 -0.23 -0.55 8.47 8.20 2aaaA1 GLN 84 HA 0.21 0.12 0.32 -0.75 4.36 4.25 2aaaA1 GLN 84 HB2 0.15 -0.02 -0.06 -0.04 2.15 2.18 2aaaA1 GLN 84 HB3 0.15 0.02 -0.04 -0.04 2.02 2.12 2aaaA1 GLN 84 HG2 0.13 0.01 0.06 -0.04 2.40 2.55 2aaaA1 GLN 84 HG3 0.14 -0.03 -0.23 -0.04 2.39 2.22 2aaaA1 GLN 84 HE21 -0.01 0.23 0.13 -0.04 6.97 7.29 2aaaA1 GLN 84 HE22 0.06 0.42 0.11 -0.04 7.69 8.25 2aaaA1 GLN 85 H 0.18 0.32 0.17 -0.55 8.47 8.60 2aaaA1 GLN 85 HA 0.46 0.16 0.86 -0.75 4.36 5.08 2aaaA1 GLN 85 HB2 0.16 -0.02 -0.08 -0.04 2.15 2.17 2aaaA1 GLN 85 HB3 0.21 0.15 -0.08 -0.04 2.02 2.25 2aaaA1 GLN 85 HG2 0.38 0.20 -0.13 -0.04 2.40 2.81 2aaaA1 GLN 85 HG3 0.21 -0.10 -0.42 -0.04 2.39 2.04 2aaaA1 GLN 85 HE21 -0.01 -0.15 0.05 -0.04 6.97 6.81 2aaaA1 GLN 85 HE22 0.25 0.58 0.13 -0.04 7.69 8.61 2aaaA1 LYS 86 H 0.14 0.24 0.13 -0.55 8.42 8.38 2aaaA1 LYS 86 HA 0.07 0.22 1.23 -0.75 4.32 5.09 2aaaA1 LYS 86 HB2 0.11 -0.08 0.16 -0.04 1.87 2.02 2aaaA1 LYS 86 HB3 0.10 -0.00 0.07 -0.04 1.79 1.91 2aaaA1 LYS 86 HG2 0.12 0.17 -0.29 -0.04 1.46 1.42 2aaaA1 LYS 86 HG3 0.10 -0.04 -0.02 -0.04 1.46 1.46 2aaaA1 LYS 86 HD2 0.09 -0.07 -0.02 -0.04 1.69 1.65 2aaaA1 LYS 86 HD3 0.08 0.04 -0.09 -0.04 1.68 1.67 2aaaA1 LYS 86 HE2 0.06 -0.06 -0.01 -0.04 2.99 2.94 2aaaA1 LYS 86 HE3 0.05 -0.03 -0.03 -0.04 2.99 2.94 2aaaA1 ILE 87 H -0.17 0.63 0.29 -0.55 8.25 8.45 2aaaA1 ILE 87 HA 0.09 0.12 0.56 -0.75 4.18 4.19 2aaaA1 ILE 87 HB -0.42 0.02 0.11 -0.04 1.89 1.56 2aaaA1 ILE 87 HG12 -0.90 0.12 0.20 -0.04 1.49 0.86 2aaaA1 ILE 87 HG13 -1.14 0.00 -0.28 -0.04 1.21 -0.25 2aaaA1 ILE 87 HG23 -0.21 0.03 -0.03 -0.04 0.93 0.68 2aaaA1 ILE 87 HD13 -1.08 -0.00 -0.01 -0.04 0.88 -0.26 2aaaA1 TYR 88 H 0.04 0.08 -0.15 -0.55 8.29 7.71 2aaaA1 TYR 88 HA 0.33 0.22 0.72 -0.75 4.56 5.07 2aaaA1 TYR 88 HB2 0.10 -0.03 0.02 -0.04 3.06 3.11 2aaaA1 TYR 88 HB3 0.14 0.02 0.14 -0.04 2.98 3.24 2aaaA1 TYR 88 HD2 0.15 0.01 -0.05 -0.04 7.15 7.22 2aaaA1 TYR 88 HE2 0.13 0.01 -0.03 -0.04 6.85 6.91 2aaaA1 ASP 89 H 0.20 0.25 -0.28 -0.55 8.40 8.03 2aaaA1 ASP 89 HA 0.20 0.18 0.96 -0.75 4.63 5.22 2aaaA1 ASP 89 HB2 0.15 0.09 0.07 -0.04 2.71 2.98 2aaaA1 ASP 89 HB3 0.14 0.07 0.04 -0.04 2.70 2.91 2aaaA1 VAL 90 H 0.20 0.08 0.14 -0.55 8.24 8.11 2aaaA1 VAL 90 HA 0.29 0.34 0.84 -0.75 4.13 4.84 2aaaA1 VAL 90 HB 0.53 0.09 -0.15 -0.04 2.12 2.54 2aaaA1 VAL 90 HG13 0.24 0.01 -0.14 -0.04 0.97 1.04 2aaaA1 VAL 90 HG23 0.29 -0.03 -0.14 -0.04 0.95 1.02 2aaaA1 ASN 91 H 0.29 0.69 0.06 -0.55 8.53 9.03 2aaaA1 ASN 91 HA -0.05 -0.06 0.45 -0.75 4.76 4.35 2aaaA1 ASN 91 HB2 -0.00 0.31 -0.21 -0.04 2.88 2.94 2aaaA1 ASN 91 HB3 -0.32 -0.04 0.13 -0.04 2.79 2.52 2aaaA1 ASN 91 HD21 -0.27 -0.02 -0.06 -0.04 7.03 6.64 2aaaA1 ASN 91 HD22 -0.29 0.17 -0.07 -0.04 7.74 7.51 2aaaA1 SER 92 H -0.06 0.24 0.30 -0.55 8.46 8.40 2aaaA1 SER 92 HA -0.02 0.32 0.44 -0.75 4.49 4.48 2aaaA1 SER 92 HB2 -0.01 -0.01 0.14 -0.04 3.95 4.03 2aaaA1 SER 92 HB3 0.01 0.07 0.17 -0.04 3.93 4.14 2aaaA1 ASN 93 H -0.36 0.01 -0.48 -0.55 8.53 7.15 2aaaA1 ASN 93 HA -0.24 0.11 0.46 -0.75 4.76 4.33 2aaaA1 ASN 93 HB2 -0.70 -0.01 -0.05 -0.04 2.88 2.07 2aaaA1 ASN 93 HB3 -0.41 0.02 -0.03 -0.04 2.79 2.33 2aaaA1 ASN 93 HD21 -0.46 0.03 -0.02 -0.04 7.03 6.53 2aaaA1 ASN 93 HD22 -0.39 0.04 0.01 -0.04 7.74 7.35 2aaaA1 PHE 94 H -0.52 0.44 -0.17 -0.55 8.34 7.54 2aaaA1 PHE 94 HA -0.47 0.23 0.67 -0.75 4.62 4.29 2aaaA1 PHE 94 HB2 -1.70 0.19 0.07 -0.04 3.15 1.66 2aaaA1 PHE 94 HB3 -2.28 -0.12 0.02 -0.04 3.06 0.64 2aaaA1 PHE 94 HD2 -0.16 0.19 -0.13 -0.04 7.28 7.14 2aaaA1 PHE 94 HE2 0.09 0.07 -0.09 -0.04 7.38 7.41 2aaaA1 PHE 94 HZ -0.00 0.22 -0.01 -0.04 7.32 7.49 2aaaA1 GLY 95 H -0.26 0.34 -0.16 -0.55 8.43 7.81 2aaaA1 GLY 95 HA2 0.04 0.08 0.21 -0.51 4.01 3.82 2aaaA1 GLY 95 HA3 0.18 0.01 0.83 -0.51 4.01 4.53 2aaaA1 THR 96 H 0.31 0.05 0.18 -0.55 8.28 8.27 2aaaA1 THR 96 HA 0.24 0.20 0.68 -0.75 4.39 4.75 2aaaA1 THR 96 HB 0.14 0.06 0.06 -0.04 4.32 4.53 2aaaA1 THR 96 HG23 0.15 -0.09 0.00 -0.04 1.22 1.24 2aaaA1 ALA 97 H 0.20 0.22 0.18 -0.55 8.40 8.45 2aaaA1 ALA 97 HA 0.18 0.13 0.50 -0.75 4.34 4.40 2aaaA1 ALA 97 HB3 0.22 0.05 0.12 -0.04 1.41 1.75 2aaaA1 ASP 98 H 0.14 0.06 -0.09 -0.55 8.40 7.95 2aaaA1 ASP 98 HA 0.09 0.18 0.34 -0.75 4.63 4.49 2aaaA1 ASP 98 HB2 0.10 -0.08 0.05 -0.04 2.71 2.73 2aaaA1 ASP 98 HB3 0.08 0.07 -0.16 -0.04 2.70 2.65 2aaaA1 ASN 99 H 0.18 0.05 -0.46 -0.55 8.53 7.75 2aaaA1 ASN 99 HA 0.13 0.12 0.57 -0.75 4.76 4.82 2aaaA1 ASN 99 HB2 0.39 0.20 0.19 -0.04 2.88 3.62 2aaaA1 ASN 99 HB3 0.40 0.01 0.01 -0.04 2.79 3.17 2aaaA1 ASN 99 HD21 0.11 0.06 0.01 -0.04 7.03 7.16 2aaaA1 ASN 99 HD22 0.12 0.07 -0.04 -0.04 7.74 7.85 2aaaA1 LEU 100 H -0.01 0.33 -0.13 -0.55 8.37 8.01 2aaaA1 LEU 100 HA -0.66 0.01 0.37 -0.75 4.35 3.32 2aaaA1 LEU 100 HB2 -1.48 -0.03 0.06 -0.04 1.64 0.14 2aaaA1 LEU 100 HB3 -0.50 0.13 0.14 -0.04 1.64 1.37 2aaaA1 LEU 100 HG -0.77 0.09 -0.14 -0.04 1.64 0.78 2aaaA1 LEU 100 HD13 -1.13 -0.02 0.02 -0.04 0.93 -0.24 2aaaA1 LEU 100 HD23 -1.31 0.00 -0.04 -0.04 0.89 -0.50 2aaaA1 LYS 101 H 0.09 0.50 -0.08 -0.55 8.42 8.37 2aaaA1 LYS 101 HA 0.10 0.16 0.59 -0.75 4.32 4.42 2aaaA1 LYS 101 HB2 0.06 -0.01 0.06 -0.04 1.87 1.94 2aaaA1 LYS 101 HB3 0.05 0.06 0.09 -0.04 1.79 1.94 2aaaA1 LYS 101 HG2 0.22 0.04 0.05 -0.04 1.46 1.73 2aaaA1 LYS 101 HG3 0.20 0.17 0.06 -0.04 1.46 1.85 2aaaA1 LYS 101 HD2 0.00 -0.13 -0.02 -0.04 1.69 1.51 2aaaA1 LYS 101 HD3 -0.06 0.12 0.06 -0.04 1.68 1.77 2aaaA1 LYS 101 HE2 -0.47 0.21 -0.02 -0.04 2.99 2.66 2aaaA1 LYS 101 HE3 -0.10 -0.16 -0.07 -0.04 2.99 2.62 2aaaA1 SER 102 H 0.04 0.36 -0.31 -0.55 8.46 8.00 2aaaA1 SER 102 HA 0.02 0.04 0.50 -0.75 4.49 4.29 2aaaA1 SER 102 HB2 0.06 0.12 0.19 -0.04 3.95 4.28 2aaaA1 SER 102 HB3 0.04 -0.05 -0.06 -0.04 3.93 3.82 2aaaA1 LEU 103 H -0.01 0.42 -0.13 -0.55 8.37 8.09 2aaaA1 LEU 103 HA 0.02 -0.02 0.40 -0.75 4.35 3.99 2aaaA1 LEU 103 HB2 -0.08 0.02 0.18 -0.04 1.64 1.72 2aaaA1 LEU 103 HB3 -0.11 0.10 -0.05 -0.04 1.64 1.55 2aaaA1 LEU 103 HG 0.12 -0.01 0.05 -0.04 1.64 1.77 2aaaA1 LEU 103 HD13 -0.04 -0.01 -0.04 -0.04 0.93 0.80 2aaaA1 LEU 103 HD23 0.04 -0.01 -0.07 -0.04 0.89 0.81 2aaaA1 SER 104 H -0.08 0.46 -0.10 -0.55 8.46 8.19 2aaaA1 SER 104 HA -0.24 -0.00 0.43 -0.75 4.49 3.92 2aaaA1 SER 104 HB2 -0.04 -0.01 0.18 -0.04 3.95 4.04 2aaaA1 SER 104 HB3 -0.01 0.05 0.20 -0.04 3.93 4.14 2aaaA1 ASP 105 H -0.03 0.52 -0.12 -0.55 8.40 8.22 2aaaA1 ASP 105 HA 0.04 0.04 0.41 -0.75 4.63 4.37 2aaaA1 ASP 105 HB2 0.01 0.07 0.18 -0.04 2.71 2.92 2aaaA1 ASP 105 HB3 0.02 -0.06 -0.02 -0.04 2.70 2.60 2aaaA1 ALA 106 H -0.03 0.55 -0.13 -0.55 8.40 8.25 2aaaA1 ALA 106 HA -0.00 0.00 0.42 -0.75 4.34 4.01 2aaaA1 ALA 106 HB3 0.00 0.00 0.10 -0.04 1.41 1.48 2aaaA1 LEU 107 H -0.11 0.46 -0.29 -0.55 8.37 7.88 2aaaA1 LEU 107 HA -0.04 0.01 0.47 -0.75 4.35 4.03 2aaaA1 LEU 107 HB2 -0.29 0.19 0.10 -0.04 1.64 1.60 2aaaA1 LEU 107 HB3 -0.12 -0.00 -0.33 -0.04 1.64 1.15 2aaaA1 LEU 107 HG -0.04 -0.02 -0.08 -0.04 1.64 1.47 2aaaA1 LEU 107 HD13 -0.04 -0.02 -0.22 -0.04 0.93 0.60 2aaaA1 LEU 107 HD23 0.02 -0.01 -0.14 -0.04 0.89 0.71 2aaaA1 HIS 108 H -0.22 0.58 0.05 -0.55 8.41 8.28 2aaaA1 HIS 108 HA -0.16 0.21 0.44 -0.75 4.63 4.37 2aaaA1 HIS 108 HB2 -0.03 0.03 0.19 -0.04 3.26 3.41 2aaaA1 HIS 108 HB3 -0.05 -0.07 0.08 -0.04 3.20 3.11 2aaaA1 HIS 108 HD2 -0.18 0.42 0.17 -0.04 6.97 7.33 2aaaA1 HIS 108 HE1 0.05 0.37 0.16 -0.04 7.75 8.28 2aaaA1 ALA 109 H 0.03 0.45 -0.32 -0.55 8.40 8.01 2aaaA1 ALA 109 HA 0.01 -0.01 0.43 -0.75 4.34 4.01 2aaaA1 ALA 109 HB3 0.00 -0.01 0.08 -0.04 1.41 1.44 2aaaA1 ARG 110 H -0.02 0.40 -0.58 -0.55 8.46 7.71 2aaaA1 ARG 110 HA -0.02 0.08 0.72 -0.75 4.34 4.37 2aaaA1 ARG 110 HB2 -0.03 0.10 -0.01 -0.04 1.90 1.92 2aaaA1 ARG 110 HB3 -0.01 -0.06 0.13 -0.04 1.80 1.81 2aaaA1 ARG 110 HG2 -0.00 -0.10 -0.01 -0.04 1.67 1.52 2aaaA1 ARG 110 HG3 -0.01 0.33 0.10 -0.04 1.67 2.05 2aaaA1 ARG 110 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.14 2aaaA1 ARG 110 HD3 0.01 -0.01 -0.03 -0.04 3.22 3.15 2aaaA1 GLY 111 H -0.07 0.46 -0.22 -0.55 8.43 8.05 2aaaA1 GLY 111 HA2 -0.15 -0.02 0.34 -0.51 4.01 3.66 2aaaA1 GLY 111 HA3 -0.09 0.03 0.51 -0.51 4.01 3.96 2aaaA1 MET 112 H -0.14 0.43 -0.03 -0.55 8.47 8.18 2aaaA1 MET 112 HA -0.17 0.40 0.96 -0.75 4.52 4.96 2aaaA1 MET 112 HB2 -0.04 -0.10 -0.05 -0.04 2.15 1.91 2aaaA1 MET 112 HB3 0.01 -0.11 -0.13 -0.04 2.03 1.77 2aaaA1 MET 112 HG2 0.01 0.09 -0.06 -0.04 2.63 2.64 2aaaA1 MET 112 HG3 -0.03 0.09 -0.41 -0.04 2.56 2.16 2aaaA1 MET 112 HE3 0.09 -0.02 -0.29 -0.04 2.10 1.84 2aaaA1 TYR 113 H 0.05 0.50 0.39 -0.55 8.29 8.68 2aaaA1 TYR 113 HA 0.16 0.15 0.79 -0.75 4.56 4.91 2aaaA1 TYR 113 HB2 -0.18 -0.05 0.02 -0.04 3.06 2.80 2aaaA1 TYR 113 HB3 -0.06 -0.01 -0.02 -0.04 2.98 2.85 2aaaA1 TYR 113 HD2 -0.15 0.04 -0.02 -0.04 7.15 6.98 2aaaA1 TYR 113 HE2 -0.17 0.01 -0.06 -0.04 6.85 6.59 2aaaA1 LEU 114 H 0.36 0.25 0.22 -0.55 8.37 8.66 2aaaA1 LEU 114 HA 0.19 0.12 0.99 -0.75 4.35 4.90 2aaaA1 LEU 114 HB2 -0.01 0.03 0.00 -0.04 1.64 1.63 2aaaA1 LEU 114 HB3 0.13 0.06 0.23 -0.04 1.64 2.02 2aaaA1 LEU 114 HG 0.09 -0.07 -0.30 -0.04 1.64 1.32 2aaaA1 LEU 114 HD13 0.05 -0.01 -0.05 -0.04 0.93 0.88 2aaaA1 LEU 114 HD23 -0.05 0.02 -0.07 -0.04 0.89 0.74 2aaaA1 MET 115 H 0.28 0.72 0.34 -0.55 8.47 9.25 2aaaA1 MET 115 HA 0.15 0.35 0.92 -0.75 4.52 5.18 2aaaA1 MET 115 HB2 0.22 0.03 -0.21 -0.04 2.15 2.16 2aaaA1 MET 115 HB3 0.23 -0.04 0.01 -0.04 2.03 2.19 2aaaA1 MET 115 HG2 -0.23 -0.06 -0.44 -0.04 2.63 1.85 2aaaA1 MET 115 HG3 -0.27 0.03 -0.56 -0.04 2.56 1.72 2aaaA1 MET 115 HE3 -0.72 0.04 -0.30 -0.04 2.10 1.07 2aaaA1 VAL 116 H 0.01 0.50 0.26 -0.55 8.24 8.46 2aaaA1 VAL 116 HA 0.13 0.14 0.98 -0.75 4.13 4.62 2aaaA1 VAL 116 HB 0.03 0.02 0.10 -0.04 2.12 2.23 2aaaA1 VAL 116 HG13 0.09 0.03 -0.11 -0.04 0.97 0.94 2aaaA1 VAL 116 HG23 0.01 -0.00 -0.15 -0.04 0.95 0.76 2aaaA1 ASP 117 H 0.18 0.43 0.15 -0.55 8.40 8.61 2aaaA1 ASP 117 HA -0.13 0.23 0.72 -0.75 4.63 4.69 2aaaA1 ASP 117 HB2 0.42 0.14 0.11 -0.04 2.71 3.34 2aaaA1 ASP 117 HB3 0.22 -0.09 0.09 -0.04 2.70 2.87 2aaaA1 VAL 118 H -0.01 0.60 0.47 -0.55 8.24 8.75 2aaaA1 VAL 118 HA 0.14 0.02 0.77 -0.75 4.13 4.30 2aaaA1 VAL 118 HB 0.26 -0.04 0.06 -0.04 2.12 2.36 2aaaA1 VAL 118 HG13 0.26 0.04 -0.24 -0.04 0.97 0.99 2aaaA1 VAL 118 HG23 0.15 0.03 -0.04 -0.04 0.95 1.04 2aaaA1 VAL 119 H -0.12 0.18 0.09 -0.55 8.24 7.85 2aaaA1 VAL 119 HA -0.19 0.22 0.98 -0.75 4.13 4.38 2aaaA1 VAL 119 HB -0.14 0.06 0.19 -0.04 2.12 2.19 2aaaA1 VAL 119 HG13 -0.47 -0.01 -0.04 -0.04 0.97 0.41 2aaaA1 VAL 119 HG23 0.20 -0.01 -0.18 -0.04 0.95 0.91 2aaaA1 PRO 120 HA -1.59 0.09 0.44 -0.51 4.44 2.86 2aaaA1 PRO 120 HB2 -0.71 0.07 -0.20 -0.04 2.28 1.40 2aaaA1 PRO 120 HB3 -0.86 0.02 0.00 -0.04 2.02 1.14 2aaaA1 PRO 120 HG2 -0.23 0.08 -0.04 -0.04 2.03 1.81 2aaaA1 PRO 120 HG3 -0.58 0.03 -0.05 -0.04 2.03 1.38 2aaaA1 PRO 120 HD2 -0.24 0.22 0.17 -0.04 3.68 3.79 2aaaA1 PRO 120 HD3 -0.28 0.07 -0.29 -0.04 3.65 3.12 2aaaA1 ASP 121 H -0.27 0.09 -0.13 -0.55 8.40 7.54 2aaaA1 ASP 121 HA -0.19 0.10 0.55 -0.75 4.63 4.34 2aaaA1 ASP 121 HB2 -0.07 0.10 0.09 -0.04 2.71 2.79 2aaaA1 ASP 121 HB3 0.00 -0.10 0.08 -0.04 2.70 2.64 2aaaA1 HIS 122 H -0.36 0.18 -0.08 -0.55 8.41 7.60 2aaaA1 HIS 122 HA -0.13 0.24 0.84 -0.75 4.63 4.83 2aaaA1 HIS 122 HB2 -0.11 0.10 -0.24 -0.04 3.26 2.97 2aaaA1 HIS 122 HB3 -0.09 -0.02 -0.34 -0.04 3.20 2.71 2aaaA1 HIS 122 HD2 0.16 0.13 -0.21 -0.04 6.97 7.01 2aaaA1 HIS 122 HE1 0.01 -0.11 -0.04 -0.04 7.75 7.57 2aaaA1 MET 123 H -0.00 0.42 0.13 -0.55 8.47 8.48 2aaaA1 MET 123 HA 0.06 0.10 0.46 -0.75 4.52 4.39 2aaaA1 MET 123 HB2 -0.49 -0.04 -0.01 -0.04 2.15 1.57 2aaaA1 MET 123 HB3 -0.41 0.05 0.11 -0.04 2.03 1.73 2aaaA1 MET 123 HG2 -0.11 0.03 -0.14 -0.04 2.63 2.36 2aaaA1 MET 123 HG3 -0.44 -0.04 -0.08 -0.04 2.56 1.96 2aaaA1 MET 123 HE3 0.12 -0.07 -0.19 -0.04 2.10 1.92 2aaaA1 GLY 124 H 0.28 0.63 0.11 -0.55 8.43 8.91 2aaaA1 GLY 124 HA2 0.08 0.23 0.83 -0.51 4.01 4.65 2aaaA1 GLY 124 HA3 0.23 -0.13 0.23 -0.51 4.01 3.83 2aaaA1 TYR 125 H -0.08 0.46 0.15 -0.55 8.29 8.27 2aaaA1 TYR 125 HA -0.03 0.02 0.66 -0.75 4.56 4.46 2aaaA1 TYR 125 HB2 0.13 0.09 -0.28 -0.04 3.06 2.95 2aaaA1 TYR 125 HB3 -0.02 -0.00 -0.11 -0.04 2.98 2.81 2aaaA1 TYR 125 HD2 -0.18 0.07 -0.22 -0.04 7.15 6.78 2aaaA1 TYR 125 HE2 -0.17 0.03 -0.09 -0.04 6.85 6.58 2aaaA1 ALA 126 H -0.73 0.14 0.06 -0.55 8.40 7.32 2aaaA1 ALA 126 HA -0.31 0.11 0.65 -0.75 4.34 4.04 2aaaA1 ALA 126 HB3 -0.26 -0.01 0.12 -0.04 1.41 1.21 2aaaA1 GLY 127 H -0.08 0.46 0.10 -0.55 8.43 8.36 2aaaA1 GLY 127 HA2 -0.01 0.00 0.34 -0.51 4.01 3.83 2aaaA1 GLY 127 HA3 0.17 0.07 0.31 -0.51 4.01 4.05 2aaaA1 ASN 128 H -0.00 0.08 0.11 -0.55 8.53 8.17 2aaaA1 ASN 128 HA -0.04 0.15 0.59 -0.75 4.76 4.70 2aaaA1 ASN 128 HB2 -0.05 -0.04 0.14 -0.04 2.88 2.90 2aaaA1 ASN 128 HB3 -0.02 0.18 0.17 -0.04 2.79 3.08 2aaaA1 ASN 128 HD21 -0.06 0.01 0.03 -0.04 7.03 6.96 2aaaA1 ASN 128 HD22 -0.03 0.07 0.15 -0.04 7.74 7.88 2aaaA1 GLY 129 H -0.37 0.19 0.09 -0.55 8.43 7.79 2aaaA1 GLY 129 HA2 -0.19 0.11 0.28 -0.51 4.01 3.69 2aaaA1 GLY 129 HA3 -2.01 0.05 0.25 -0.51 4.01 1.79 2aaaA1 ASN 130 H -0.43 -0.02 -0.47 -0.55 8.53 7.06 2aaaA1 ASN 130 HA -0.21 0.12 0.48 -0.75 4.76 4.40 2aaaA1 ASN 130 HB2 -0.12 -0.05 0.03 -0.04 2.88 2.70 2aaaA1 ASN 130 HB3 -0.07 0.04 0.01 -0.04 2.79 2.73 2aaaA1 ASN 130 HD21 0.19 0.05 -0.06 -0.04 7.03 7.17 2aaaA1 ASN 130 HD22 0.01 -0.02 -0.03 -0.04 7.74 7.67 2aaaA1 ASP 131 H -0.14 0.19 -0.18 -0.55 8.40 7.72 2aaaA1 ASP 131 HA -0.08 0.17 0.63 -0.75 4.63 4.59 2aaaA1 ASP 131 HB2 -0.03 -0.04 0.06 -0.04 2.71 2.66 2aaaA1 ASP 131 HB3 -0.02 0.00 0.14 -0.04 2.70 2.78 2aaaA1 VAL 132 H -0.22 0.23 -0.40 -0.55 8.24 7.30 2aaaA1 VAL 132 HA -1.25 0.03 0.34 -0.75 4.13 2.49 2aaaA1 VAL 132 HB -0.52 0.02 -0.02 -0.04 2.12 1.55 2aaaA1 VAL 132 HG13 -1.19 -0.03 -0.32 -0.04 0.97 -0.61 2aaaA1 VAL 132 HG23 -0.09 0.04 -0.18 -0.04 0.95 0.68 2aaaA1 ASP 133 H -1.21 0.19 0.08 -0.55 8.40 6.91 2aaaA1 ASP 133 HA -0.20 0.12 0.61 -0.75 4.63 4.41 2aaaA1 ASP 133 HB2 -0.09 0.10 0.06 -0.04 2.71 2.74 2aaaA1 ASP 133 HB3 -0.10 0.03 0.19 -0.04 2.70 2.78 2aaaA1 TYR 134 H 0.01 0.24 -0.06 -0.55 8.29 7.92 2aaaA1 TYR 134 HA -0.16 0.13 0.29 -0.75 4.56 4.07 2aaaA1 TYR 134 HB2 0.07 0.00 -0.17 -0.04 3.06 2.92 2aaaA1 TYR 134 HB3 0.25 0.08 -0.15 -0.04 2.98 3.11 2aaaA1 TYR 134 HD2 0.02 0.09 -0.09 -0.04 7.15 7.13 2aaaA1 TYR 134 HE2 -0.64 0.07 -0.07 -0.04 6.85 6.17 2aaaA1 SER 135 H -0.03 0.00 -0.47 -0.55 8.46 7.42 2aaaA1 SER 135 HA 0.07 0.15 0.48 -0.75 4.49 4.44 2aaaA1 SER 135 HB2 0.02 0.04 0.07 -0.04 3.95 4.04 2aaaA1 SER 135 HB3 0.02 -0.04 0.05 -0.04 3.93 3.92 2aaaA1 VAL 136 H -0.25 0.26 -0.24 -0.55 8.24 7.47 2aaaA1 VAL 136 HA -0.06 0.05 0.38 -0.75 4.13 3.75 2aaaA1 VAL 136 HB -0.10 -0.03 0.08 -0.04 2.12 2.02 2aaaA1 VAL 136 HG13 -0.06 -0.02 0.04 -0.04 0.97 0.89 2aaaA1 VAL 136 HG23 -0.58 0.08 -0.02 -0.04 0.95 0.39 2aaaA1 PHE 137 H -0.07 0.27 -0.46 -0.55 8.34 7.53 2aaaA1 PHE 137 HA 0.09 0.24 0.63 -0.75 4.62 4.83 2aaaA1 PHE 137 HB2 0.23 0.11 -0.37 -0.04 3.15 3.09 2aaaA1 PHE 137 HB3 0.21 -0.06 -0.14 -0.04 3.06 3.03 2aaaA1 PHE 137 HD2 0.19 0.10 0.01 -0.04 7.28 7.55 2aaaA1 PHE 137 HE2 -0.29 0.08 -0.06 -0.04 7.38 7.07 2aaaA1 PHE 137 HZ -0.18 -0.04 -0.19 -0.04 7.32 6.87 2aaaA1 ASP 138 H 0.16 0.59 0.31 -0.55 8.40 8.92 2aaaA1 ASP 138 HA 0.01 0.16 0.82 -0.75 4.63 4.87 2aaaA1 ASP 138 HB2 0.08 0.13 -0.24 -0.04 2.71 2.64 2aaaA1 ASP 138 HB3 0.06 -0.16 0.17 -0.04 2.70 2.73 2aaaA1 PRO 139 HA -0.08 0.13 0.39 -0.51 4.44 4.36 2aaaA1 PRO 139 HB2 -0.24 0.03 0.06 -0.04 2.28 2.10 2aaaA1 PRO 139 HB3 -0.03 0.04 0.09 -0.04 2.02 2.08 2aaaA1 PRO 139 HG2 -1.38 0.04 -0.05 -0.04 2.03 0.60 2aaaA1 PRO 139 HG3 -0.48 0.07 0.05 -0.04 2.03 1.62 2aaaA1 PRO 139 HD2 -1.43 0.12 0.22 -0.04 3.68 2.55 2aaaA1 PRO 139 HD3 -0.73 0.10 0.27 -0.04 3.65 3.25 2aaaA1 PHE 140 H -0.44 0.16 -0.25 -0.55 8.34 7.25 2aaaA1 PHE 140 HA -0.57 0.04 0.37 -0.75 4.62 3.71 2aaaA1 PHE 140 HB2 -0.09 0.03 0.00 -0.04 3.15 3.05 2aaaA1 PHE 140 HB3 -0.27 0.02 0.09 -0.04 3.06 2.85 2aaaA1 PHE 140 HD2 -1.05 -0.00 -0.11 -0.04 7.28 6.08 2aaaA1 PHE 140 HE2 -0.99 0.02 -0.06 -0.04 7.38 6.31 2aaaA1 PHE 140 HZ -1.72 0.04 -0.04 -0.04 7.32 5.56 2aaaA1 ASP 141 H 0.21 0.57 -0.01 -0.55 8.40 8.62 2aaaA1 ASP 141 HA 0.40 0.42 0.60 -0.75 4.63 5.30 2aaaA1 ASP 141 HB2 0.16 -0.10 0.14 -0.04 2.71 2.87 2aaaA1 ASP 141 HB3 0.17 0.25 0.08 -0.04 2.70 3.15 2aaaA1 SER 142 H 0.54 0.36 -0.58 -0.55 8.46 8.24 2aaaA1 SER 142 HA 0.08 0.14 0.67 -0.75 4.49 4.63 2aaaA1 SER 142 HB2 0.09 0.12 -0.09 -0.04 3.95 4.04 2aaaA1 SER 142 HB3 -0.03 -0.04 -0.02 -0.04 3.93 3.80 2aaaA1 SER 143 H -0.27 0.19 0.08 -0.55 8.46 7.91 2aaaA1 SER 143 HA -0.94 0.15 0.41 -0.75 4.49 3.35 2aaaA1 SER 143 HB2 -0.30 0.08 0.09 -0.04 3.95 3.78 2aaaA1 SER 143 HB3 -0.69 0.01 0.10 -0.04 3.93 3.31 2aaaA1 SER 144 H -0.10 -0.04 -0.47 -0.55 8.46 7.30 2aaaA1 SER 144 HA -0.07 0.12 0.28 -0.75 4.49 4.06 2aaaA1 SER 144 HB2 -0.33 -0.04 -0.06 -0.04 3.95 3.49 2aaaA1 SER 144 HB3 -0.27 0.02 -0.11 -0.04 3.93 3.53 2aaaA1 TYR 145 H 0.05 0.33 -0.24 -0.55 8.29 7.88 2aaaA1 TYR 145 HA -0.21 0.06 0.69 -0.75 4.56 4.35 2aaaA1 TYR 145 HB2 -0.60 0.14 -0.07 -0.04 3.06 2.48 2aaaA1 TYR 145 HB3 -0.75 -0.01 0.02 -0.04 2.98 2.19 2aaaA1 TYR 145 HD2 0.01 0.10 -0.02 -0.04 7.15 7.20 2aaaA1 TYR 145 HE2 0.06 -0.01 -0.10 -0.04 6.85 6.76 2aaaA1 PHE 146 H 0.17 0.37 -0.29 -0.55 8.34 8.04 2aaaA1 PHE 146 HA -0.18 0.05 1.06 -0.75 4.62 4.80 2aaaA1 PHE 146 HB2 0.09 0.02 0.00 -0.04 3.15 3.21 2aaaA1 PHE 146 HB3 0.09 0.14 0.01 -0.04 3.06 3.26 2aaaA1 PHE 146 HD2 -0.20 0.02 -0.37 -0.04 7.28 6.68 2aaaA1 PHE 146 HE2 -0.15 0.15 -0.09 -0.04 7.38 7.25 2aaaA1 PHE 146 HZ -0.52 -0.01 -0.08 -0.04 7.32 6.67 2aaaA1 HIS 147 H 0.20 0.94 0.30 -0.55 8.41 9.31 2aaaA1 HIS 147 HA 0.16 0.05 0.75 -0.75 4.63 4.83 2aaaA1 HIS 147 HB2 0.35 0.01 0.09 -0.04 3.26 3.66 2aaaA1 HIS 147 HB3 0.28 0.14 0.00 -0.04 3.20 3.58 2aaaA1 HIS 147 HD2 0.05 -0.05 0.02 -0.04 6.97 6.94 2aaaA1 HIS 147 HE1 -0.02 0.08 0.15 -0.04 7.75 7.91 2aaaA1 PRO 148 HA 0.17 -0.04 0.38 -0.51 4.44 4.44 2aaaA1 PRO 148 HB2 -0.00 0.04 -0.03 -0.04 2.28 2.25 2aaaA1 PRO 148 HB3 0.05 -0.02 0.10 -0.04 2.02 2.10 2aaaA1 PRO 148 HG2 0.04 0.02 0.08 -0.04 2.03 2.12 2aaaA1 PRO 148 HG3 0.06 -0.01 0.09 -0.04 2.03 2.13 2aaaA1 PRO 148 HD2 0.24 0.10 0.25 -0.04 3.68 4.22 2aaaA1 PRO 148 HD3 0.19 0.18 0.24 -0.04 3.65 4.22 2aaaA1 TYR 149 H -0.04 0.04 0.16 -0.55 8.29 7.90 2aaaA1 TYR 149 HA -1.96 0.09 0.41 -0.75 4.56 2.35 2aaaA1 TYR 149 HB2 -1.15 0.11 0.08 -0.04 3.06 2.06 2aaaA1 TYR 149 HB3 -0.47 -0.04 0.08 -0.04 2.98 2.51 2aaaA1 TYR 149 HD2 -1.26 0.07 -0.09 -0.04 7.15 5.82 2aaaA1 TYR 149 HE2 -0.15 0.05 -0.12 -0.04 6.85 6.59 2aaaA1 CYS 150 H -1.07 0.36 0.31 -0.55 8.50 7.55 2aaaA1 CYS 150 HA -0.74 -0.01 0.45 -0.75 4.58 3.52 2aaaA1 CYS 150 HB2 -0.28 -0.02 0.12 -0.04 2.97 2.75 2aaaA1 CYS 150 HB3 -0.31 0.09 0.14 -0.04 2.97 2.84 2aaaA1 LEU 151 H -0.39 0.09 0.13 -0.55 8.37 7.66 2aaaA1 LEU 151 HA -0.05 0.40 0.75 -0.75 4.35 4.70 2aaaA1 LEU 151 HB2 -0.16 -0.08 0.07 -0.04 1.64 1.43 2aaaA1 LEU 151 HB3 -0.04 0.07 -0.03 -0.04 1.64 1.59 2aaaA1 LEU 151 HG -0.11 -0.11 -0.14 -0.04 1.64 1.25 2aaaA1 LEU 151 HD13 0.05 -0.02 -0.07 -0.04 0.93 0.85 2aaaA1 LEU 151 HD23 0.15 0.07 -0.17 -0.04 0.89 0.90 2aaaA1 ILE 152 H -0.05 0.37 0.12 -0.55 8.25 8.14 2aaaA1 ILE 152 HA -0.29 0.10 0.58 -0.75 4.18 3.81 2aaaA1 ILE 152 HB -0.41 -0.02 0.06 -0.04 1.89 1.48 2aaaA1 ILE 152 HG12 -0.42 0.06 -0.25 -0.04 1.49 0.84 2aaaA1 ILE 152 HG13 -0.17 -0.01 -0.47 -0.04 1.21 0.52 2aaaA1 ILE 152 HG23 -1.84 -0.03 -0.40 -0.04 0.93 -1.38 2aaaA1 ILE 152 HD13 -0.23 0.03 -0.18 -0.04 0.88 0.47 2aaaA1 THR 153 H -0.23 0.23 0.12 -0.55 8.28 7.85 2aaaA1 THR 153 HA -0.05 0.18 0.63 -0.75 4.39 4.39 2aaaA1 THR 153 HB -0.13 0.12 0.07 -0.04 4.32 4.35 2aaaA1 THR 153 HG23 -0.09 -0.02 -0.05 -0.04 1.22 1.02 2aaaA1 ASP 154 H -0.25 0.15 -0.01 -0.55 8.40 7.74 2aaaA1 ASP 154 HA 0.00 0.07 0.65 -0.75 4.63 4.61 2aaaA1 ASP 154 HB2 -0.04 0.11 -0.03 -0.04 2.71 2.70 2aaaA1 ASP 154 HB3 -0.10 0.02 0.13 -0.04 2.70 2.70 2aaaA1 TRP 155 H 0.26 0.26 0.03 -0.55 7.97 7.97 2aaaA1 TRP 155 HA -0.00 0.19 0.40 -0.75 4.62 4.45 2aaaA1 TRP 155 HB2 -0.01 -0.00 0.04 -0.04 3.23 3.22 2aaaA1 TRP 155 HB3 -0.01 0.03 0.06 -0.04 3.23 3.27 2aaaA1 TRP 155 HD1 -0.01 0.01 -0.06 -0.04 7.22 7.12 2aaaA1 TRP 155 HE1 -0.00 0.10 -0.06 -0.04 10.20 10.20 2aaaA1 TRP 155 HE3 -0.01 -0.02 -0.02 -0.04 7.59 7.50 2aaaA1 TRP 155 HZ2 -0.00 0.01 0.00 -0.04 7.44 7.42 2aaaA1 TRP 155 HZ3 -0.01 0.01 -0.06 -0.04 7.13 7.02 2aaaA1 TRP 155 HH2 -0.01 -0.00 -0.01 -0.04 7.19 7.12 2aaaA1 ASP 156 H 0.08 0.05 -0.33 -0.55 8.40 7.65 2aaaA1 ASP 156 HA 0.09 0.16 0.54 -0.75 4.63 4.66 2aaaA1 ASP 156 HB2 0.04 -0.02 -0.04 -0.04 2.71 2.65 2aaaA1 ASP 156 HB3 0.04 0.04 0.04 -0.04 2.70 2.78 2aaaA1 ASN 157 H -0.01 0.20 -0.37 -0.55 8.53 7.81 2aaaA1 ASN 157 HA -0.01 0.11 0.67 -0.75 4.76 4.78 2aaaA1 ASN 157 HB2 -0.04 0.00 0.06 -0.04 2.88 2.86 2aaaA1 ASN 157 HB3 -0.09 0.19 0.23 -0.04 2.79 3.08 2aaaA1 ASN 157 HD21 -0.06 0.04 0.01 -0.04 7.03 6.98 2aaaA1 ASN 157 HD22 -0.06 0.04 0.03 -0.04 7.74 7.71 2aaaA1 LEU 158 H 0.01 0.32 0.11 -0.55 8.37 8.26 2aaaA1 LEU 158 HA 0.02 0.12 0.30 -0.75 4.35 4.03 2aaaA1 LEU 158 HB2 0.04 0.07 0.12 -0.04 1.64 1.83 2aaaA1 LEU 158 HB3 0.03 0.02 0.05 -0.04 1.64 1.70 2aaaA1 LEU 158 HG 0.09 0.07 0.02 -0.04 1.64 1.78 2aaaA1 LEU 158 HD13 0.11 0.00 -0.04 -0.04 0.93 0.96 2aaaA1 LEU 158 HD23 0.08 0.01 0.01 -0.04 0.89 0.95 2aaaA1 THR 159 H -0.02 0.06 -0.19 -0.55 8.28 7.58 2aaaA1 THR 159 HA -0.02 0.15 0.39 -0.75 4.39 4.16 2aaaA1 THR 159 HB -0.05 -0.05 -0.01 -0.04 4.32 4.16 2aaaA1 THR 159 HG23 -0.06 0.02 -0.17 -0.04 1.22 0.98 2aaaA1 MET 160 H -0.08 0.12 -0.16 -0.55 8.47 7.80 2aaaA1 MET 160 HA -0.12 0.09 0.39 -0.75 4.52 4.11 2aaaA1 MET 160 HB2 -0.12 -0.08 0.12 -0.04 2.15 2.03 2aaaA1 MET 160 HB3 -0.19 0.24 0.10 -0.04 2.03 2.13 2aaaA1 MET 160 HG2 -0.22 0.04 -0.10 -0.04 2.63 2.31 2aaaA1 MET 160 HG3 -0.15 0.03 0.06 -0.04 2.56 2.45 2aaaA1 MET 160 HE3 -0.11 0.02 0.05 -0.04 2.10 2.02 2aaaA1 VAL 161 H -0.13 0.37 -0.28 -0.55 8.24 7.65 2aaaA1 VAL 161 HA -0.36 -0.00 0.31 -0.75 4.13 3.33 2aaaA1 VAL 161 HB -0.04 0.09 -0.01 -0.04 2.12 2.12 2aaaA1 VAL 161 HG13 0.10 0.02 -0.21 -0.04 0.97 0.84 2aaaA1 VAL 161 HG23 -0.30 0.02 -0.14 -0.04 0.95 0.49 2aaaA1 GLU 162 H -0.04 0.12 -0.36 -0.55 8.60 7.77 2aaaA1 GLU 162 HA 0.03 0.24 0.52 -0.75 4.29 4.33 2aaaA1 GLU 162 HB2 0.00 -0.03 0.10 -0.04 2.09 2.12 2aaaA1 GLU 162 HB3 0.04 -0.11 -0.07 -0.04 1.99 1.81 2aaaA1 GLU 162 HG2 0.09 -0.06 -0.53 -0.04 2.34 1.80 2aaaA1 GLU 162 HG3 0.07 0.14 -0.10 -0.04 2.34 2.40 2aaaA1 ASP 163 H -0.09 0.20 -0.13 -0.55 8.40 7.83 2aaaA1 ASP 163 HA -0.34 0.22 1.03 -0.75 4.63 4.77 2aaaA1 ASP 163 HB2 -0.15 0.12 0.16 -0.04 2.71 2.80 2aaaA1 ASP 163 HB3 -0.26 -0.07 -0.06 -0.04 2.70 2.26 2aaaA1 CYS 164 H -0.07 0.49 0.01 -0.55 8.50 8.38 2aaaA1 CYS 164 HA 0.08 0.12 0.68 -0.75 4.58 4.71 2aaaA1 CYS 164 HB2 -0.14 0.07 -0.14 -0.04 2.97 2.72 2aaaA1 CYS 164 HB3 -0.09 -0.04 -0.48 -0.04 2.97 2.31 2aaaA1 TRP 165 H 0.22 0.88 0.33 -0.55 7.97 8.84 2aaaA1 TRP 165 HA 0.03 0.13 0.72 -0.75 4.62 4.74 2aaaA1 TRP 165 HB2 0.09 -0.05 0.15 -0.04 3.23 3.39 2aaaA1 TRP 165 HB3 0.10 0.08 0.06 -0.04 3.23 3.42 2aaaA1 TRP 165 HD1 0.09 0.09 -0.24 -0.04 7.22 7.12 2aaaA1 TRP 165 HE1 0.22 0.59 -0.18 -0.04 10.20 10.79 2aaaA1 TRP 165 HE3 0.18 -0.02 -0.14 -0.04 7.59 7.57 2aaaA1 TRP 165 HZ2 0.17 0.13 -0.00 -0.04 7.44 7.70 2aaaA1 TRP 165 HZ3 -0.10 -0.04 -0.10 -0.04 7.13 6.85 2aaaA1 TRP 165 HH2 -0.06 0.04 -0.00 -0.04 7.19 7.13 2aaaA1 GLU 166 H 0.09 0.22 0.22 -0.55 8.60 8.59 2aaaA1 GLU 166 HA 0.13 0.04 0.58 -0.75 4.29 4.29 2aaaA1 GLU 166 HB2 -0.17 0.06 0.08 -0.04 2.09 2.02 2aaaA1 GLU 166 HB3 -0.04 -0.08 0.07 -0.04 1.99 1.91 2aaaA1 GLU 166 HG2 0.16 -0.02 0.08 -0.04 2.34 2.52 2aaaA1 GLU 166 HG3 0.05 0.14 0.08 -0.04 2.34 2.58 2aaaA1 GLY 167 H 0.10 0.07 0.18 -0.55 8.43 8.24 2aaaA1 GLY 167 HA2 0.07 -0.01 0.36 -0.51 4.01 3.92 2aaaA1 GLY 167 HA3 0.07 0.17 0.81 -0.51 4.01 4.54 2aaaA1 ASP 168 H 0.05 0.42 0.13 -0.55 8.40 8.45 2aaaA1 ASP 168 HA 0.09 0.19 0.64 -0.75 4.63 4.79 2aaaA1 ASP 168 HB2 0.05 -0.13 0.17 -0.04 2.71 2.77 2aaaA1 ASP 168 HB3 0.07 0.14 -0.08 -0.04 2.70 2.79 2aaaA1 THR 169 H 0.05 0.16 0.10 -0.55 8.28 8.03 2aaaA1 THR 169 HA 0.03 0.03 0.47 -0.75 4.39 4.18 2aaaA1 THR 169 HB 0.05 -0.01 0.08 -0.04 4.32 4.40 2aaaA1 THR 169 HG23 0.02 0.01 -0.05 -0.04 1.22 1.16 2aaaA1 ILE 170 H -0.00 0.00 -0.15 -0.55 8.25 7.56 2aaaA1 ILE 170 HA -0.03 0.17 0.67 -0.75 4.18 4.23 2aaaA1 ILE 170 HB -0.01 -0.01 0.05 -0.04 1.89 1.87 2aaaA1 ILE 170 HG12 0.00 0.05 -0.05 -0.04 1.49 1.45 2aaaA1 ILE 170 HG13 0.01 -0.14 -0.25 -0.04 1.21 0.78 2aaaA1 ILE 170 HG23 -0.02 0.00 -0.08 -0.04 0.93 0.79 2aaaA1 ILE 170 HD13 0.03 0.02 -0.05 -0.04 0.88 0.84 2aaaA1 VAL 171 H -0.10 0.01 -0.09 -0.55 8.24 7.51 2aaaA1 VAL 171 HA -0.28 0.34 0.93 -0.75 4.13 4.37 2aaaA1 VAL 171 HB -0.48 -0.10 0.07 -0.04 2.12 1.57 2aaaA1 VAL 171 HG13 -1.44 0.01 -0.21 -0.04 0.97 -0.71 2aaaA1 VAL 171 HG23 -0.65 -0.02 -0.21 -0.04 0.95 0.03 2aaaA1 SER 172 H -0.02 0.55 0.20 -0.55 8.46 8.63 2aaaA1 SER 172 HA 0.12 0.12 0.82 -0.75 4.49 4.79 2aaaA1 SER 172 HB2 0.51 -0.03 -0.00 -0.04 3.95 4.39 2aaaA1 SER 172 HB3 0.15 -0.12 0.09 -0.04 3.93 4.01 2aaaA1 LEU 173 H 0.16 0.37 0.11 -0.55 8.37 8.46 2aaaA1 LEU 173 HA -0.06 0.32 0.83 -0.75 4.35 4.69 2aaaA1 LEU 173 HB2 -0.14 0.01 -0.00 -0.04 1.64 1.47 2aaaA1 LEU 173 HB3 -0.36 0.06 0.01 -0.04 1.64 1.31 2aaaA1 LEU 173 HG -0.07 -0.08 -0.39 -0.04 1.64 1.06 2aaaA1 LEU 173 HD13 -0.15 -0.05 -0.16 -0.04 0.93 0.53 2aaaA1 LEU 173 HD23 0.01 0.05 -0.10 -0.04 0.89 0.80 2aaaA1 PRO 174 HA -2.66 -0.04 0.34 -0.51 4.44 1.58 2aaaA1 PRO 174 HB2 -0.75 -0.00 -0.04 -0.04 2.28 1.44 2aaaA1 PRO 174 HB3 -0.90 0.04 -0.04 -0.04 2.02 1.08 2aaaA1 PRO 174 HG2 -0.04 0.03 -0.21 -0.04 2.03 1.76 2aaaA1 PRO 174 HG3 -0.20 -0.00 -0.16 -0.04 2.03 1.63 2aaaA1 PRO 174 HD2 -0.05 0.13 -0.36 -0.04 3.68 3.36 2aaaA1 PRO 174 HD3 -0.03 0.05 -0.61 -0.04 3.65 3.03 2aaaA1 ASP 175 H -2.02 0.08 0.21 -0.55 8.40 6.12 2aaaA1 ASP 175 HA -0.21 0.15 0.60 -0.75 4.63 4.42 2aaaA1 ASP 175 HB2 -0.49 -0.09 0.05 -0.04 2.71 2.14 2aaaA1 ASP 175 HB3 0.05 -0.05 0.06 -0.04 2.70 2.72 2aaaA1 LEU 176 H -0.21 0.65 0.48 -0.55 8.37 8.75 2aaaA1 LEU 176 HA -0.63 -0.00 0.53 -0.75 4.35 3.50 2aaaA1 LEU 176 HB2 -0.31 0.21 0.11 -0.04 1.64 1.61 2aaaA1 LEU 176 HB3 -0.54 -0.07 -0.12 -0.04 1.64 0.86 2aaaA1 LEU 176 HG -0.75 -0.03 -0.06 -0.04 1.64 0.75 2aaaA1 LEU 176 HD13 -0.35 0.00 -0.20 -0.04 0.93 0.34 2aaaA1 LEU 176 HD23 -1.85 -0.02 -0.08 -0.04 0.89 -1.10 2aaaA1 ASP 177 H -0.49 0.78 0.40 -0.55 8.40 8.53 2aaaA1 ASP 177 HA -0.87 0.09 0.61 -0.75 4.63 3.70 2aaaA1 ASP 177 HB2 -0.29 0.09 -0.32 -0.04 2.71 2.16 2aaaA1 ASP 177 HB3 -0.22 0.01 0.13 -0.04 2.70 2.59 2aaaA1 THR 178 H -0.25 0.43 0.17 -0.55 8.28 8.08 2aaaA1 THR 178 HA -0.08 0.07 0.41 -0.75 4.39 4.04 2aaaA1 THR 178 HB -0.42 -0.05 0.08 -0.04 4.32 3.89 2aaaA1 THR 178 HG23 -0.42 0.03 -0.06 -0.04 1.22 0.72 2aaaA1 THR 179 H -0.02 0.09 -0.24 -0.55 8.28 7.56 2aaaA1 THR 179 HA 0.05 0.12 0.50 -0.75 4.39 4.31 2aaaA1 THR 179 HB 0.04 -0.00 0.01 -0.04 4.32 4.32 2aaaA1 THR 179 HG23 0.06 0.00 0.00 -0.04 1.22 1.24 2aaaA1 GLU 180 H -0.03 0.29 -0.24 -0.55 8.60 8.07 2aaaA1 GLU 180 HA -0.01 0.03 0.35 -0.75 4.29 3.90 2aaaA1 GLU 180 HB2 -0.04 0.23 0.24 -0.04 2.09 2.47 2aaaA1 GLU 180 HB3 -0.01 -0.26 0.04 -0.04 1.99 1.72 2aaaA1 GLU 180 HG2 -0.04 -0.03 0.08 -0.04 2.34 2.31 2aaaA1 GLU 180 HG3 -0.06 0.01 0.09 -0.04 2.34 2.34 2aaaA1 THR 181 H -0.00 0.18 0.23 -0.55 8.28 8.14 2aaaA1 THR 181 HA -0.02 0.15 0.43 -0.75 4.39 4.20 2aaaA1 THR 181 HB 0.00 -0.03 0.14 -0.04 4.32 4.39 2aaaA1 THR 181 HG23 0.01 0.01 -0.12 -0.04 1.22 1.08 2aaaA1 ALA 182 H 0.01 0.08 -0.14 -0.55 8.40 7.80 2aaaA1 ALA 182 HA 0.04 0.10 0.47 -0.75 4.34 4.20 2aaaA1 ALA 182 HB3 0.10 0.02 0.02 -0.04 1.41 1.51 2aaaA1 VAL 183 H 0.03 0.10 -0.25 -0.55 8.24 7.57 2aaaA1 VAL 183 HA -0.01 0.05 0.60 -0.75 4.13 4.02 2aaaA1 VAL 183 HB -0.26 -0.05 0.09 -0.04 2.12 1.86 2aaaA1 VAL 183 HG13 -0.08 -0.00 0.10 -0.04 0.97 0.95 2aaaA1 VAL 183 HG23 -0.10 0.01 -0.16 -0.04 0.95 0.66 2aaaA1 ARG 184 H -0.04 0.46 -0.16 -0.55 8.46 8.18 2aaaA1 ARG 184 HA -0.20 0.06 0.36 -0.75 4.34 3.80 2aaaA1 ARG 184 HB2 -0.19 -0.01 0.13 -0.04 1.90 1.80 2aaaA1 ARG 184 HB3 -0.76 -0.02 0.05 -0.04 1.80 1.03 2aaaA1 ARG 184 HG2 0.13 0.04 0.00 -0.04 1.67 1.81 2aaaA1 ARG 184 HG3 0.00 0.11 -0.21 -0.04 1.67 1.53 2aaaA1 ARG 184 HD2 0.01 -0.07 -0.02 -0.04 3.22 3.10 2aaaA1 ARG 184 HD3 -0.02 -0.02 0.04 -0.04 3.22 3.18 2aaaA1 THR 185 H -0.08 0.49 -0.18 -0.55 8.28 7.96 2aaaA1 THR 185 HA -0.03 0.02 0.23 -0.75 4.39 3.85 2aaaA1 THR 185 HB 0.02 0.05 0.14 -0.04 4.32 4.49 2aaaA1 THR 185 HG23 0.05 -0.02 -0.13 -0.04 1.22 1.08 2aaaA1 ILE 186 H 0.00 0.50 -0.17 -0.55 8.25 8.03 2aaaA1 ILE 186 HA 0.07 0.00 0.46 -0.75 4.18 3.96 2aaaA1 ILE 186 HB -0.13 0.12 0.15 -0.04 1.89 1.98 2aaaA1 ILE 186 HG12 -0.12 -0.07 0.03 -0.04 1.49 1.29 2aaaA1 ILE 186 HG13 -0.02 0.04 0.11 -0.04 1.21 1.29 2aaaA1 ILE 186 HG23 -0.54 -0.02 -0.10 -0.04 0.93 0.23 2aaaA1 ILE 186 HD13 -0.12 -0.03 -0.11 -0.04 0.88 0.58 2aaaA1 TRP 187 H 0.19 0.52 -0.16 -0.55 7.97 7.98 2aaaA1 TRP 187 HA 0.32 -0.01 0.46 -0.75 4.62 4.64 2aaaA1 TRP 187 HB2 0.29 0.13 0.13 -0.04 3.23 3.74 2aaaA1 TRP 187 HB3 0.66 -0.03 0.00 -0.04 3.23 3.82 2aaaA1 TRP 187 HD1 0.07 0.01 -0.04 -0.04 7.22 7.22 2aaaA1 TRP 187 HE1 -0.32 0.27 0.05 -0.04 10.20 10.16 2aaaA1 TRP 187 HE3 -0.19 -0.04 -0.01 -0.04 7.59 7.31 2aaaA1 TRP 187 HZ2 -0.25 0.11 -0.06 -0.04 7.44 7.20 2aaaA1 TRP 187 HZ3 -1.93 -0.02 -0.04 -0.04 7.13 5.10 2aaaA1 TRP 187 HH2 -0.45 -0.02 -0.04 -0.04 7.19 6.63 2aaaA1 TYR 188 H 0.21 0.87 0.00 -0.55 8.29 8.82 2aaaA1 TYR 188 HA 0.06 0.04 0.40 -0.75 4.56 4.30 2aaaA1 TYR 188 HB2 0.08 0.03 0.10 -0.04 3.06 3.23 2aaaA1 TYR 188 HB3 0.02 0.01 0.06 -0.04 2.98 3.03 2aaaA1 TYR 188 HD2 0.08 -0.06 -0.15 -0.04 7.15 6.98 2aaaA1 TYR 188 HE2 -0.58 -0.01 -0.03 -0.04 6.85 6.19 2aaaA1 ASP 189 H 0.26 0.59 -0.06 -0.55 8.40 8.64 2aaaA1 ASP 189 HA 0.13 0.04 0.47 -0.75 4.63 4.51 2aaaA1 ASP 189 HB2 0.22 0.11 0.13 -0.04 2.71 3.13 2aaaA1 ASP 189 HB3 0.14 -0.08 -0.05 -0.04 2.70 2.67 2aaaA1 TRP 190 H 0.50 0.61 -0.12 -0.55 7.97 8.42 2aaaA1 TRP 190 HA 0.26 -0.03 0.48 -0.75 4.62 4.57 2aaaA1 TRP 190 HB2 0.28 0.04 0.11 -0.04 3.23 3.62 2aaaA1 TRP 190 HB3 0.56 0.12 0.15 -0.04 3.23 4.01 2aaaA1 TRP 190 HD1 0.16 -0.05 -0.03 -0.04 7.22 7.26 2aaaA1 TRP 190 HE1 0.13 0.39 0.08 -0.04 10.20 10.76 2aaaA1 TRP 190 HE3 0.28 0.12 -0.15 -0.04 7.59 7.81 2aaaA1 TRP 190 HZ2 0.18 -0.03 0.03 -0.04 7.44 7.58 2aaaA1 TRP 190 HZ3 0.06 -0.01 -0.07 -0.04 7.13 7.07 2aaaA1 TRP 190 HH2 0.09 -0.04 0.00 -0.04 7.19 7.20 2aaaA1 VAL 191 H 0.43 0.59 -0.12 -0.55 8.24 8.60 2aaaA1 VAL 191 HA -0.38 -0.04 0.52 -0.75 4.13 3.48 2aaaA1 VAL 191 HB 0.06 0.02 0.08 -0.04 2.12 2.24 2aaaA1 VAL 191 HG13 -0.35 0.06 -0.12 -0.04 0.97 0.51 2aaaA1 VAL 191 HG23 -0.19 -0.02 -0.02 -0.04 0.95 0.68 2aaaA1 ALA 192 H 0.01 0.41 -0.19 -0.55 8.40 8.08 2aaaA1 ALA 192 HA -0.07 0.22 0.49 -0.75 4.34 4.23 2aaaA1 ALA 192 HB3 -0.01 0.00 0.17 -0.04 1.41 1.53 2aaaA1 ASP 193 H -0.07 0.56 -0.14 -0.55 8.40 8.20 2aaaA1 ASP 193 HA -0.08 0.05 0.51 -0.75 4.63 4.35 2aaaA1 ASP 193 HB2 -0.10 0.11 0.09 -0.04 2.71 2.78 2aaaA1 ASP 193 HB3 -0.09 -0.10 -0.00 -0.04 2.70 2.46 2aaaA1 LEU 194 H -0.39 0.50 -0.16 -0.55 8.37 7.77 2aaaA1 LEU 194 HA -0.20 -0.02 0.49 -0.75 4.35 3.87 2aaaA1 LEU 194 HB2 -1.13 -0.01 0.10 -0.04 1.64 0.56 2aaaA1 LEU 194 HB3 -0.65 0.12 0.18 -0.04 1.64 1.25 2aaaA1 LEU 194 HG -0.11 -0.00 -0.27 -0.04 1.64 1.22 2aaaA1 LEU 194 HD13 -0.10 -0.03 -0.02 -0.04 0.93 0.74 2aaaA1 LEU 194 HD23 -0.18 0.00 -0.06 -0.04 0.89 0.60 2aaaA1 VAL 195 H -0.16 0.63 -0.16 -0.55 8.24 8.00 2aaaA1 VAL 195 HA -0.01 -0.12 0.35 -0.75 4.13 3.60 2aaaA1 VAL 195 HB -0.07 0.15 0.21 -0.04 2.12 2.38 2aaaA1 VAL 195 HG13 -0.00 0.06 -0.15 -0.04 0.97 0.84 2aaaA1 VAL 195 HG23 -0.04 0.01 -0.01 -0.04 0.95 0.87 2aaaA1 SER 196 H -0.08 0.43 -0.23 -0.55 8.46 8.03 2aaaA1 SER 196 HA -0.04 0.03 0.52 -0.75 4.49 4.24 2aaaA1 SER 196 HB2 -0.04 -0.05 0.11 -0.04 3.95 3.93 2aaaA1 SER 196 HB3 -0.06 0.50 0.29 -0.04 3.93 4.62 2aaaA1 ASN 197 H -0.17 0.63 -0.12 -0.55 8.53 8.32 2aaaA1 ASN 197 HA -0.21 0.04 0.14 -0.75 4.76 3.97 2aaaA1 ASN 197 HB2 -0.78 0.01 0.04 -0.04 2.88 2.11 2aaaA1 ASN 197 HB3 -0.65 -0.13 -0.00 -0.04 2.79 1.96 2aaaA1 ASN 197 HD21 -0.10 -0.07 -0.02 -0.04 7.03 6.80 2aaaA1 ASN 197 HD22 -0.18 -0.07 -0.02 -0.04 7.74 7.42 2aaaA1 TYR 198 H -0.06 0.53 -0.13 -0.55 8.29 8.08 2aaaA1 TYR 198 HA -0.05 0.16 0.92 -0.75 4.56 4.83 2aaaA1 TYR 198 HB2 -0.08 0.07 -0.03 -0.04 3.06 2.98 2aaaA1 TYR 198 HB3 -0.10 -0.05 0.04 -0.04 2.98 2.83 2aaaA1 TYR 198 HD2 -0.12 0.07 -0.04 -0.04 7.15 7.02 2aaaA1 TYR 198 HE2 -0.06 0.01 0.00 -0.04 6.85 6.76 2aaaA1 SER 199 H 0.03 0.30 -0.26 -0.55 8.46 7.98 2aaaA1 SER 199 HA 0.06 0.26 0.42 -0.75 4.49 4.48 2aaaA1 SER 199 HB2 0.27 -0.00 0.24 -0.04 3.95 4.42 2aaaA1 SER 199 HB3 0.16 0.00 0.22 -0.04 3.93 4.27 2aaaA1 VAL 200 H 0.08 0.09 0.03 -0.55 8.24 7.89 2aaaA1 VAL 200 HA 0.15 -0.00 0.58 -0.75 4.13 4.10 2aaaA1 VAL 200 HB 0.05 0.01 -0.00 -0.04 2.12 2.13 2aaaA1 VAL 200 HG13 0.07 -0.04 -0.07 -0.04 0.97 0.89 2aaaA1 VAL 200 HG23 0.07 -0.03 -0.17 -0.04 0.95 0.78 2aaaA1 ASP 201 H 0.29 0.46 0.41 -0.55 8.40 9.01 2aaaA1 ASP 201 HA 0.25 0.26 0.71 -0.75 4.63 5.09 2aaaA1 ASP 201 HB2 0.51 -0.11 0.09 -0.04 2.71 3.16 2aaaA1 ASP 201 HB3 0.21 0.03 0.09 -0.04 2.70 2.99 2aaaA1 GLY 202 H 0.25 0.24 0.27 -0.55 8.43 8.64 2aaaA1 GLY 202 HA2 0.06 0.25 0.41 -0.51 4.01 4.22 2aaaA1 GLY 202 HA3 -0.18 -0.03 0.28 -0.51 4.01 3.58 2aaaA1 LEU 203 H -0.29 0.74 0.30 -0.55 8.37 8.57 2aaaA1 LEU 203 HA -0.16 0.15 0.92 -0.75 4.35 4.50 2aaaA1 LEU 203 HB2 -0.12 0.01 0.03 -0.04 1.64 1.52 2aaaA1 LEU 203 HB3 -0.05 -0.03 -0.03 -0.04 1.64 1.49 2aaaA1 LEU 203 HG -0.03 0.06 -0.37 -0.04 1.64 1.26 2aaaA1 LEU 203 HD13 0.01 -0.00 -0.11 -0.04 0.93 0.78 2aaaA1 LEU 203 HD23 0.00 0.01 -0.02 -0.04 0.89 0.84 2aaaA1 ARG 204 H -0.34 0.59 0.15 -0.55 8.46 8.31 2aaaA1 ARG 204 HA -0.64 0.24 0.77 -0.75 4.34 3.96 2aaaA1 ARG 204 HB2 -1.44 0.03 -0.14 -0.04 1.90 0.30 2aaaA1 ARG 204 HB3 -1.13 -0.06 -0.06 -0.04 1.80 0.51 2aaaA1 ARG 204 HG2 -0.84 0.13 -0.07 -0.04 1.67 0.85 2aaaA1 ARG 204 HG3 -2.37 -0.03 -0.15 -0.04 1.67 -0.92 2aaaA1 ARG 204 HD2 -0.53 -0.03 -0.18 -0.04 3.22 2.44 2aaaA1 ARG 204 HD3 -0.37 -0.02 -0.69 -0.04 3.22 2.10 2aaaA1 ILE 205 H -0.36 0.58 0.23 -0.55 8.25 8.14 2aaaA1 ILE 205 HA -0.14 0.21 1.13 -0.75 4.18 4.62 2aaaA1 ILE 205 HB -0.29 -0.12 0.08 -0.04 1.89 1.51 2aaaA1 ILE 205 HG12 -0.01 0.04 -0.24 -0.04 1.49 1.24 2aaaA1 ILE 205 HG13 -0.20 0.01 -0.27 -0.04 1.21 0.71 2aaaA1 ILE 205 HG23 -0.11 0.04 -0.11 -0.04 0.93 0.71 2aaaA1 ILE 205 HD13 -0.03 0.01 -0.12 -0.04 0.88 0.70 2aaaA1 ASP 206 H -0.08 0.62 0.33 -0.55 8.40 8.73 2aaaA1 ASP 206 HA -0.09 -0.03 0.51 -0.75 4.63 4.27 2aaaA1 ASP 206 HB2 0.10 0.03 0.05 -0.04 2.71 2.85 2aaaA1 ASP 206 HB3 -0.03 0.02 0.05 -0.04 2.70 2.70 2aaaA1 SER 207 H -0.08 0.06 0.21 -0.55 8.46 8.10 2aaaA1 SER 207 HA -0.03 -0.07 0.39 -0.75 4.49 4.02 2aaaA1 SER 207 HB2 0.01 0.15 -0.19 -0.04 3.95 3.88 2aaaA1 SER 207 HB3 0.06 0.04 0.18 -0.04 3.93 4.18 2aaaA1 VAL 208 H -0.17 0.51 0.13 -0.55 8.24 8.16 2aaaA1 VAL 208 HA -0.10 0.15 0.33 -0.75 4.13 3.75 2aaaA1 VAL 208 HB -0.39 0.06 -0.08 -0.04 2.12 1.66 2aaaA1 VAL 208 HG13 -0.76 0.01 -0.14 -0.04 0.97 0.04 2aaaA1 VAL 208 HG23 -0.52 0.02 -0.06 -0.04 0.95 0.35 2aaaA1 LEU 209 H -0.15 0.04 0.02 -0.55 8.37 7.74 2aaaA1 LEU 209 HA -0.08 0.11 0.35 -0.75 4.35 3.98 2aaaA1 LEU 209 HB2 -0.08 -0.16 0.12 -0.04 1.64 1.49 2aaaA1 LEU 209 HB3 0.06 0.01 -0.03 -0.04 1.64 1.63 2aaaA1 LEU 209 HG 0.16 0.08 -0.08 -0.04 1.64 1.76 2aaaA1 LEU 209 HD13 0.13 -0.01 -0.03 -0.04 0.93 0.99 2aaaA1 LEU 209 HD23 0.18 -0.01 -0.08 -0.04 0.89 0.93 2aaaA1 GLU 210 H 0.03 0.04 -0.71 -0.55 8.60 7.41 2aaaA1 GLU 210 HA 0.07 0.20 0.44 -0.75 4.29 4.25 2aaaA1 GLU 210 HB2 0.06 0.05 0.08 -0.04 2.09 2.24 2aaaA1 GLU 210 HB3 0.06 0.10 0.22 -0.04 1.99 2.32 2aaaA1 GLU 210 HG2 0.12 -0.06 0.05 -0.04 2.34 2.41 2aaaA1 GLU 210 HG3 0.12 0.21 0.00 -0.04 2.34 2.63 2aaaA1 VAL 211 H 0.12 0.52 -0.31 -0.55 8.24 8.02 2aaaA1 VAL 211 HA -0.01 0.13 0.85 -0.75 4.13 4.34 2aaaA1 VAL 211 HB 0.24 0.03 0.04 -0.04 2.12 2.39 2aaaA1 VAL 211 HG13 -0.66 0.01 -0.02 -0.04 0.97 0.26 2aaaA1 VAL 211 HG23 -0.19 0.04 -0.13 -0.04 0.95 0.63 2aaaA1 GLN 212 H 0.02 0.12 0.11 -0.55 8.47 8.18 2aaaA1 GLN 212 HA 0.13 0.14 0.46 -0.75 4.36 4.34 2aaaA1 GLN 212 HB2 0.08 0.01 0.08 -0.04 2.15 2.27 2aaaA1 GLN 212 HB3 0.07 0.05 0.10 -0.04 2.02 2.19 2aaaA1 GLN 212 HG2 0.10 -0.25 -0.24 -0.04 2.40 1.97 2aaaA1 GLN 212 HG3 0.07 0.03 -0.06 -0.04 2.39 2.39 2aaaA1 GLN 212 HE21 -0.04 -0.03 -0.01 -0.04 6.97 6.85 2aaaA1 GLN 212 HE22 0.03 0.06 0.11 -0.04 7.69 7.85 2aaaA1 PRO 213 HA 0.55 0.12 0.37 -0.51 4.44 4.97 2aaaA1 PRO 213 HB2 0.09 0.04 -0.01 -0.04 2.28 2.36 2aaaA1 PRO 213 HB3 0.13 0.05 0.09 -0.04 2.02 2.25 2aaaA1 PRO 213 HG2 0.01 0.01 0.07 -0.04 2.03 2.09 2aaaA1 PRO 213 HG3 -0.07 0.08 0.07 -0.04 2.03 2.07 2aaaA1 PRO 213 HD2 0.09 0.03 0.20 -0.04 3.68 3.96 2aaaA1 PRO 213 HD3 0.18 0.26 0.25 -0.04 3.65 4.29 2aaaA1 ASP 214 H 0.12 0.08 -0.25 -0.55 8.40 7.80 2aaaA1 ASP 214 HA 0.10 0.10 0.28 -0.75 4.63 4.36 2aaaA1 ASP 214 HB2 0.08 0.03 -0.07 -0.04 2.71 2.71 2aaaA1 ASP 214 HB3 0.07 0.01 0.07 -0.04 2.70 2.81 2aaaA1 PHE 215 H 0.14 0.46 -0.46 -0.55 8.34 7.93 2aaaA1 PHE 215 HA 0.02 0.07 0.56 -0.75 4.62 4.52 2aaaA1 PHE 215 HB2 -0.22 -0.05 0.03 -0.04 3.15 2.87 2aaaA1 PHE 215 HB3 -0.77 0.15 0.01 -0.04 3.06 2.40 2aaaA1 PHE 215 HD2 -1.02 0.09 -0.13 -0.04 7.28 6.17 2aaaA1 PHE 215 HE2 -0.43 -0.01 -0.09 -0.04 7.38 6.81 2aaaA1 PHE 215 HZ -0.03 -0.02 -0.05 -0.04 7.32 7.18 2aaaA1 PHE 216 H 0.18 0.40 -0.21 -0.55 8.34 8.16 2aaaA1 PHE 216 HA 0.03 -0.06 0.48 -0.75 4.62 4.31 2aaaA1 PHE 216 HB2 0.10 0.20 0.14 -0.04 3.15 3.56 2aaaA1 PHE 216 HB3 0.05 0.06 -0.01 -0.04 3.06 3.12 2aaaA1 PHE 216 HD2 0.10 -0.01 -0.04 -0.04 7.28 7.28 2aaaA1 PHE 216 HE2 -0.13 0.07 -0.10 -0.04 7.38 7.18 2aaaA1 PHE 216 HZ -0.19 0.02 -0.08 -0.04 7.32 7.03 2aaaA1 PRO 217 HA 0.03 0.11 0.51 -0.51 4.44 4.58 2aaaA1 PRO 217 HB2 0.01 -0.02 0.07 -0.04 2.28 2.31 2aaaA1 PRO 217 HB3 0.02 0.04 0.11 -0.04 2.02 2.15 2aaaA1 PRO 217 HG2 0.06 -0.01 0.08 -0.04 2.03 2.12 2aaaA1 PRO 217 HG3 0.08 0.10 0.15 -0.04 2.03 2.32 2aaaA1 PRO 217 HD2 0.09 0.24 -0.12 -0.04 3.68 3.85 2aaaA1 PRO 217 HD3 0.21 0.27 0.21 -0.04 3.65 4.30 2aaaA1 GLY 218 H -0.14 0.26 -0.16 -0.55 8.43 7.84 2aaaA1 GLY 218 HA2 -0.25 0.05 0.49 -0.51 4.01 3.79 2aaaA1 GLY 218 HA3 -0.43 0.02 0.29 -0.51 4.01 3.38 2aaaA1 TYR 219 H -0.37 0.30 -0.27 -0.55 8.29 7.40 2aaaA1 TYR 219 HA -0.57 0.02 0.47 -0.75 4.56 3.72 2aaaA1 TYR 219 HB2 -0.54 0.07 0.06 -0.04 3.06 2.62 2aaaA1 TYR 219 HB3 -0.04 0.11 0.17 -0.04 2.98 3.18 2aaaA1 TYR 219 HD2 0.17 0.02 -0.16 -0.04 7.15 7.14 2aaaA1 TYR 219 HE2 0.10 -0.01 -0.10 -0.04 6.85 6.80 2aaaA1 ASN 220 H 0.07 0.72 0.11 -0.55 8.53 8.89 2aaaA1 ASN 220 HA 0.03 0.01 0.29 -0.75 4.76 4.33 2aaaA1 ASN 220 HB2 0.05 0.10 0.16 -0.04 2.88 3.15 2aaaA1 ASN 220 HB3 -0.01 0.01 -0.02 -0.04 2.79 2.73 2aaaA1 ASN 220 HD21 -0.00 0.04 -0.15 -0.04 7.03 6.88 2aaaA1 ASN 220 HD22 0.01 -0.05 -0.07 -0.04 7.74 7.58 2aaaA1 LYS 221 H -0.12 0.51 -0.26 -0.55 8.42 8.00 2aaaA1 LYS 221 HA -0.06 0.03 0.42 -0.75 4.32 3.95 2aaaA1 LYS 221 HB2 -0.13 0.01 0.09 -0.04 1.87 1.81 2aaaA1 LYS 221 HB3 -0.06 -0.06 0.04 -0.04 1.79 1.67 2aaaA1 LYS 221 HG2 -0.07 0.63 0.23 -0.04 1.46 2.21 2aaaA1 LYS 221 HG3 -0.05 -0.12 -0.01 -0.04 1.46 1.25 2aaaA1 LYS 221 HD2 -0.02 -0.06 -0.01 -0.04 1.69 1.56 2aaaA1 LYS 221 HD3 -0.03 -0.00 -0.05 -0.04 1.68 1.56 2aaaA1 LYS 221 HE2 -0.00 -0.05 -0.05 -0.04 2.99 2.85 2aaaA1 LYS 221 HE3 -0.01 -0.01 -0.12 -0.04 2.99 2.81 2aaaA1 ALA 222 H -0.25 0.46 -0.18 -0.55 8.40 7.88 2aaaA1 ALA 222 HA -0.08 -0.02 0.52 -0.75 4.34 4.00 2aaaA1 ALA 222 HB3 -0.19 0.04 0.20 -0.04 1.41 1.42 2aaaA1 SER 223 H -0.18 0.38 -0.27 -0.55 8.46 7.84 2aaaA1 SER 223 HA -0.12 0.07 0.39 -0.75 4.49 4.08 2aaaA1 SER 223 HB2 -0.10 -0.03 -0.05 -0.04 3.95 3.73 2aaaA1 SER 223 HB3 -0.24 -0.12 -0.05 -0.04 3.93 3.47 2aaaA1 GLY 224 H -0.06 0.33 -0.12 -0.55 8.43 8.04 2aaaA1 GLY 224 HA2 -0.01 -0.06 0.24 -0.51 4.01 3.67 2aaaA1 GLY 224 HA3 -0.01 0.07 0.33 -0.51 4.01 3.88 2aaaA1 VAL 225 H -0.00 0.24 -0.14 -0.55 8.24 7.79 2aaaA1 VAL 225 HA 0.12 0.20 0.55 -0.75 4.13 4.24 2aaaA1 VAL 225 HB 0.20 0.34 -0.12 -0.04 2.12 2.50 2aaaA1 VAL 225 HG13 0.08 0.05 -0.34 -0.04 0.97 0.72 2aaaA1 VAL 225 HG23 0.02 -0.03 -0.42 -0.04 0.95 0.48 2aaaA1 TYR 226 H 0.28 0.73 0.29 -0.55 8.29 9.04 2aaaA1 TYR 226 HA -0.07 -0.09 0.37 -0.75 4.56 4.01 2aaaA1 TYR 226 HB2 0.05 -0.00 -0.19 -0.04 3.06 2.88 2aaaA1 TYR 226 HB3 -0.63 0.07 0.06 -0.04 2.98 2.44 2aaaA1 TYR 226 HD2 -0.89 -0.08 -0.10 -0.04 7.15 6.04 2aaaA1 TYR 226 HE2 -0.37 -0.01 -0.20 -0.04 6.85 6.24 2aaaA1 CYS 227 H -0.47 0.22 0.25 -0.55 8.50 7.95 2aaaA1 CYS 227 HA -0.44 0.21 0.93 -0.75 4.58 4.51 2aaaA1 CYS 227 HB2 -0.18 0.06 0.15 -0.04 2.97 2.96 2aaaA1 CYS 227 HB3 -0.21 -0.09 -0.10 -0.04 2.97 2.53 2aaaA1 VAL 228 H -0.64 0.60 0.25 -0.55 8.24 7.90 2aaaA1 VAL 228 HA -0.47 0.26 0.62 -0.75 4.13 3.79 2aaaA1 VAL 228 HB -0.67 0.11 -0.17 -0.04 2.12 1.35 2aaaA1 VAL 228 HG13 -0.55 0.01 -0.02 -0.04 0.97 0.37 2aaaA1 VAL 228 HG23 -0.19 -0.03 -0.36 -0.04 0.95 0.33 2aaaA1 GLY 229 H -0.28 0.61 0.32 -0.55 8.43 8.54 2aaaA1 GLY 229 HA2 -0.33 0.16 0.90 -0.51 4.01 4.22 2aaaA1 GLY 229 HA3 -0.35 0.05 0.29 -0.51 4.01 3.49 2aaaA1 GLU 230 H -0.24 0.72 0.30 -0.55 8.60 8.83 2aaaA1 GLU 230 HA -0.07 0.10 0.80 -0.75 4.29 4.37 2aaaA1 GLU 230 HB2 -0.12 0.08 0.03 -0.04 2.09 2.04 2aaaA1 GLU 230 HB3 -0.12 -0.12 0.34 -0.04 1.99 2.04 2aaaA1 GLU 230 HG2 -0.02 -0.02 -0.30 -0.04 2.34 1.96 2aaaA1 GLU 230 HG3 0.07 0.05 -0.06 -0.04 2.34 2.36 2aaaA1 ILE 231 H -0.02 0.35 0.06 -0.55 8.25 8.09 2aaaA1 ILE 231 HA -0.20 0.04 0.83 -0.75 4.18 4.09 2aaaA1 ILE 231 HB -0.07 0.02 0.18 -0.04 1.89 1.99 2aaaA1 ILE 231 HG12 -0.95 0.11 -0.06 -0.04 1.49 0.56 2aaaA1 ILE 231 HG13 -0.55 -0.07 -0.11 -0.04 1.21 0.45 2aaaA1 ILE 231 HG23 -0.04 0.01 -0.16 -0.04 0.93 0.70 2aaaA1 ILE 231 HD13 -0.32 0.03 -0.12 -0.04 0.88 0.43 2aaaA1 ASP 232 H -0.16 0.15 -0.07 -0.55 8.40 7.78 2aaaA1 ASP 232 HA -0.94 0.09 0.57 -0.75 4.63 3.59 2aaaA1 ASP 232 HB2 -0.22 -0.04 0.03 -0.04 2.71 2.44 2aaaA1 ASP 232 HB3 -0.23 0.02 0.17 -0.04 2.70 2.62 2aaaA1 ASN 233 H -0.23 0.50 0.12 -0.55 8.53 8.38 2aaaA1 ASN 233 HA -0.07 0.09 0.58 -0.75 4.76 4.61 2aaaA1 ASN 233 HB2 -0.04 0.14 -0.37 -0.04 2.88 2.57 2aaaA1 ASN 233 HB3 0.02 0.02 -0.19 -0.04 2.79 2.59 2aaaA1 ASN 233 HD21 -0.02 -0.00 0.02 -0.04 7.03 6.99 2aaaA1 ASN 233 HD22 -0.05 0.13 0.06 -0.04 7.74 7.84 2aaaA1 GLY 234 H 0.04 0.18 0.08 -0.55 8.43 8.18 2aaaA1 GLY 234 HA2 0.42 0.14 0.24 -0.51 4.01 4.31 2aaaA1 GLY 234 HA3 0.18 0.05 0.29 -0.51 4.01 4.02 2aaaA1 ASN 235 H 0.08 0.08 -0.36 -0.55 8.53 7.78 2aaaA1 ASN 235 HA 0.07 0.28 0.85 -0.75 4.76 5.20 2aaaA1 ASN 235 HB2 0.04 0.04 -0.02 -0.04 2.88 2.89 2aaaA1 ASN 235 HB3 0.05 -0.02 0.12 -0.04 2.79 2.90 2aaaA1 ASN 235 HD21 0.03 0.07 -0.04 -0.04 7.03 7.05 2aaaA1 ASN 235 HD22 0.03 0.03 -0.03 -0.04 7.74 7.73 2aaaA1 PRO 236 HA 0.08 0.05 0.39 -0.51 4.44 4.45 2aaaA1 PRO 236 HB2 0.05 0.14 -0.09 -0.04 2.28 2.34 2aaaA1 PRO 236 HB3 0.07 0.04 0.07 -0.04 2.02 2.16 2aaaA1 PRO 236 HG2 0.05 0.01 0.05 -0.04 2.03 2.10 2aaaA1 PRO 236 HG3 0.05 0.09 0.04 -0.04 2.03 2.18 2aaaA1 PRO 236 HD2 0.06 0.10 0.34 -0.04 3.68 4.14 2aaaA1 PRO 236 HD3 0.09 0.28 0.25 -0.04 3.65 4.23 2aaaA1 ALA 237 H 0.05 0.10 -0.26 -0.55 8.40 7.74 2aaaA1 ALA 237 HA 0.03 0.17 0.39 -0.75 4.34 4.18 2aaaA1 ALA 237 HB3 0.03 0.01 0.03 -0.04 1.41 1.44 2aaaA1 SER 238 H 0.07 0.21 -0.40 -0.55 8.46 7.78 2aaaA1 SER 238 HA 0.07 0.20 0.66 -0.75 4.49 4.66 2aaaA1 SER 238 HB2 0.07 -0.06 0.02 -0.04 3.95 3.94 2aaaA1 SER 238 HB3 0.09 0.03 0.07 -0.04 3.93 4.08 2aaaA1 ASP 239 H 0.10 0.27 0.03 -0.55 8.40 8.26 2aaaA1 ASP 239 HA 0.26 -0.04 0.70 -0.75 4.63 4.80 2aaaA1 ASP 239 HB2 0.08 -0.05 -0.09 -0.04 2.71 2.61 2aaaA1 ASP 239 HB3 0.11 -0.09 -0.25 -0.04 2.70 2.42 2aaaA1 CYS 240 H 0.08 0.66 0.05 -0.55 8.50 8.75 2aaaA1 CYS 240 HA 0.07 -0.07 0.30 -0.75 4.58 4.12 2aaaA1 CYS 240 HB2 0.05 0.31 0.07 -0.04 2.97 3.36 2aaaA1 CYS 240 HB3 0.03 0.23 -0.39 -0.04 2.97 2.81 2aaaA1 PRO 241 HA -0.02 0.09 0.51 -0.51 4.44 4.51 2aaaA1 PRO 241 HB2 -0.16 0.03 -0.03 -0.04 2.28 2.07 2aaaA1 PRO 241 HB3 -0.07 -0.00 0.09 -0.04 2.02 2.00 2aaaA1 PRO 241 HG2 -0.02 0.20 0.03 -0.04 2.03 2.21 2aaaA1 PRO 241 HG3 -0.01 0.01 0.03 -0.04 2.03 2.03 2aaaA1 PRO 241 HD2 0.07 0.20 -0.80 -0.04 3.68 3.11 2aaaA1 PRO 241 HD3 0.05 0.12 -0.11 -0.04 3.65 3.66 2aaaA1 TYR 242 H 0.14 0.44 -0.42 -0.55 8.29 7.90 2aaaA1 TYR 242 HA -0.00 0.07 0.43 -0.75 4.56 4.30 2aaaA1 TYR 242 HB2 -0.04 0.19 0.08 -0.04 3.06 3.25 2aaaA1 TYR 242 HB3 -0.10 -0.06 -0.01 -0.04 2.98 2.77 2aaaA1 TYR 242 HD2 -0.02 0.06 0.04 -0.04 7.15 7.18 2aaaA1 TYR 242 HE2 0.06 0.07 -0.02 -0.04 6.85 6.92 2aaaA1 GLN 243 H 0.07 0.48 -0.37 -0.55 8.47 8.10 2aaaA1 GLN 243 HA 0.02 -0.08 0.24 -0.75 4.36 3.79 2aaaA1 GLN 243 HB2 0.03 0.04 0.15 -0.04 2.15 2.33 2aaaA1 GLN 243 HB3 0.02 0.03 0.11 -0.04 2.02 2.14 2aaaA1 GLN 243 HG2 0.02 0.03 0.11 -0.04 2.40 2.51 2aaaA1 GLN 243 HG3 0.01 -0.06 -0.09 -0.04 2.39 2.21 2aaaA1 GLN 243 HE21 0.03 0.30 0.16 -0.04 6.97 7.42 2aaaA1 GLN 243 HE22 0.03 0.48 0.27 -0.04 7.69 8.43 2aaaA1 LYS 244 H 0.01 0.45 -0.49 -0.55 8.42 7.83 2aaaA1 LYS 244 HA 0.01 0.05 0.42 -0.75 4.32 4.05 2aaaA1 LYS 244 HB2 -0.02 0.16 0.19 -0.04 1.87 2.17 2aaaA1 LYS 244 HB3 -0.01 -0.03 -0.12 -0.04 1.79 1.59 2aaaA1 LYS 244 HG2 -0.00 -0.06 0.01 -0.04 1.46 1.37 2aaaA1 LYS 244 HG3 0.01 -0.00 0.14 -0.04 1.46 1.57 2aaaA1 LYS 244 HD2 -0.00 -0.04 0.03 -0.04 1.69 1.63 2aaaA1 LYS 244 HD3 0.00 0.00 0.03 -0.04 1.68 1.67 2aaaA1 LYS 244 HE2 -0.01 -0.00 0.05 -0.04 2.99 2.99 2aaaA1 LYS 244 HE3 -0.02 0.13 0.12 -0.04 2.99 3.18 2aaaA1 VAL 245 H 0.04 0.43 -0.38 -0.55 8.24 7.78 2aaaA1 VAL 245 HA 0.06 0.10 0.72 -0.75 4.13 4.26 2aaaA1 VAL 245 HB 0.07 -0.08 -0.07 -0.04 2.12 1.99 2aaaA1 VAL 245 HG13 0.20 0.01 -0.03 -0.04 0.97 1.11 2aaaA1 VAL 245 HG23 0.11 -0.03 -0.04 -0.04 0.95 0.95 2aaaA1 LEU 246 H 0.02 0.21 0.12 -0.55 8.37 8.17 2aaaA1 LEU 246 HA -0.02 0.26 1.17 -0.75 4.35 5.00 2aaaA1 LEU 246 HB2 -0.11 -0.02 -0.08 -0.04 1.64 1.39 2aaaA1 LEU 246 HB3 -0.17 0.04 -0.07 -0.04 1.64 1.40 2aaaA1 LEU 246 HG -0.24 -0.00 -0.21 -0.04 1.64 1.14 2aaaA1 LEU 246 HD13 -0.50 -0.03 -0.08 -0.04 0.93 0.27 2aaaA1 LEU 246 HD23 -0.11 0.02 0.02 -0.04 0.89 0.78 2aaaA1 ASP 247 H -0.01 0.15 -0.12 -0.55 8.40 7.87 2aaaA1 ASP 247 HA 0.02 -0.09 0.16 -0.75 4.63 3.96 2aaaA1 ASP 247 HB2 -0.11 0.14 0.38 -0.04 2.71 3.07 2aaaA1 ASP 247 HB3 0.15 -0.14 0.09 -0.04 2.70 2.76 2aaaA1 GLY 248 H -0.19 0.51 -0.07 -0.55 8.43 8.14 2aaaA1 GLY 248 HA2 0.00 0.12 0.78 -0.51 4.01 4.40 2aaaA1 GLY 248 HA3 0.01 0.36 0.22 -0.51 4.01 4.09 2aaaA1 VAL 249 H -0.01 0.28 0.15 -0.55 8.24 8.10 2aaaA1 VAL 249 HA -0.12 0.13 0.77 -0.75 4.13 4.16 2aaaA1 VAL 249 HB 0.01 -0.05 -0.05 -0.04 2.12 1.98 2aaaA1 VAL 249 HG13 0.05 0.05 -0.14 -0.04 0.97 0.89 2aaaA1 VAL 249 HG23 -0.05 0.05 -0.08 -0.04 0.95 0.82 2aaaA1 LEU 250 H -0.04 0.48 0.27 -0.55 8.37 8.53 2aaaA1 LEU 250 HA 0.05 0.09 0.62 -0.75 4.35 4.35 2aaaA1 LEU 250 HB2 0.02 -0.01 0.20 -0.04 1.64 1.81 2aaaA1 LEU 250 HB3 0.08 -0.03 -0.03 -0.04 1.64 1.62 2aaaA1 LEU 250 HG -0.22 -0.02 -0.10 -0.04 1.64 1.26 2aaaA1 LEU 250 HD13 -0.16 0.02 -0.13 -0.04 0.93 0.62 2aaaA1 LEU 250 HD23 -0.23 -0.01 -0.26 -0.04 0.89 0.34 2aaaA1 ASN 251 H 0.16 1.00 0.28 -0.55 8.53 9.42 2aaaA1 ASN 251 HA 0.10 0.10 0.68 -0.75 4.76 4.89 2aaaA1 ASN 251 HB2 0.04 0.08 -0.05 -0.04 2.88 2.91 2aaaA1 ASN 251 HB3 -0.04 0.01 0.20 -0.04 2.79 2.91 2aaaA1 ASN 251 HD21 0.05 -0.00 -0.02 -0.04 7.03 7.02 2aaaA1 ASN 251 HD22 0.03 0.18 -0.05 -0.04 7.74 7.86 2aaaA1 TYR 252 H 0.28 0.60 0.01 -0.55 8.29 8.62 2aaaA1 TYR 252 HA 0.05 0.03 0.47 -0.75 4.56 4.36 2aaaA1 TYR 252 HB2 0.15 0.19 0.20 -0.04 3.06 3.55 2aaaA1 TYR 252 HB3 0.25 0.02 -0.17 -0.04 2.98 3.04 2aaaA1 TYR 252 HD2 0.14 0.04 -0.05 -0.04 7.15 7.23 2aaaA1 TYR 252 HE2 -0.07 -0.01 -0.13 -0.04 6.85 6.59 2aaaA1 PRO 253 HA 0.23 0.18 0.46 -0.51 4.44 4.80 2aaaA1 PRO 253 HB2 0.09 0.00 0.07 -0.04 2.28 2.40 2aaaA1 PRO 253 HB3 0.11 0.04 0.07 -0.04 2.02 2.20 2aaaA1 PRO 253 HG2 0.11 0.05 0.00 -0.04 2.03 2.15 2aaaA1 PRO 253 HG3 0.15 -0.02 -0.25 -0.04 2.03 1.87 2aaaA1 PRO 253 HD2 0.13 0.05 0.02 -0.04 3.68 3.84 2aaaA1 PRO 253 HD3 0.23 0.19 0.19 -0.04 3.65 4.22 2aaaA1 ILE 254 H 0.05 0.17 -0.23 -0.55 8.25 7.69 2aaaA1 ILE 254 HA 0.01 0.02 0.31 -0.75 4.18 3.78 2aaaA1 ILE 254 HB 0.01 0.10 0.04 -0.04 1.89 2.00 2aaaA1 ILE 254 HG12 0.06 -0.08 -0.04 -0.04 1.49 1.39 2aaaA1 ILE 254 HG13 0.10 0.12 -0.04 -0.04 1.21 1.36 2aaaA1 ILE 254 HG23 0.05 0.01 -0.12 -0.04 0.93 0.83 2aaaA1 ILE 254 HD13 0.07 -0.00 -0.17 -0.04 0.88 0.73 2aaaA1 TYR 255 H -0.11 0.34 -0.32 -0.55 8.29 7.65 2aaaA1 TYR 255 HA -0.51 0.11 0.46 -0.75 4.56 3.87 2aaaA1 TYR 255 HB2 -1.33 0.09 0.08 -0.04 3.06 1.86 2aaaA1 TYR 255 HB3 -0.57 0.14 0.20 -0.04 2.98 2.71 2aaaA1 TYR 255 HD2 -1.17 0.09 -0.07 -0.04 7.15 5.96 2aaaA1 TYR 255 HE2 -1.03 0.08 -0.26 -0.04 6.85 5.60 2aaaA1 TRP 256 H -0.18 0.39 -0.08 -0.55 7.97 7.55 2aaaA1 TRP 256 HA -0.71 0.03 0.41 -0.75 4.62 3.59 2aaaA1 TRP 256 HB2 -0.05 0.10 0.11 -0.04 3.23 3.35 2aaaA1 TRP 256 HB3 -0.14 -0.04 -0.02 -0.04 3.23 3.00 2aaaA1 TRP 256 HD1 0.19 0.08 -0.00 -0.04 7.22 7.44 2aaaA1 TRP 256 HE1 0.26 -0.07 -0.13 -0.04 10.20 10.22 2aaaA1 TRP 256 HE3 -0.46 -0.01 0.04 -0.04 7.59 7.12 2aaaA1 TRP 256 HZ2 0.26 -0.01 -0.07 -0.04 7.44 7.57 2aaaA1 TRP 256 HZ3 0.04 0.02 -0.03 -0.04 7.13 7.13 2aaaA1 TRP 256 HH2 0.24 0.01 -0.04 -0.04 7.19 7.36 2aaaA1 GLN 257 H 0.02 0.31 -0.16 -0.55 8.47 8.10 2aaaA1 GLN 257 HA 0.07 0.00 0.46 -0.75 4.36 4.13 2aaaA1 GLN 257 HB2 -0.00 0.10 0.05 -0.04 2.15 2.26 2aaaA1 GLN 257 HB3 0.03 -0.09 -0.22 -0.04 2.02 1.70 2aaaA1 GLN 257 HG2 0.10 0.21 0.09 -0.04 2.40 2.76 2aaaA1 GLN 257 HG3 0.07 0.06 0.00 -0.04 2.39 2.48 2aaaA1 GLN 257 HE21 0.18 -0.03 -0.05 -0.04 6.97 7.03 2aaaA1 GLN 257 HE22 0.18 0.11 0.03 -0.04 7.69 7.98 2aaaA1 LEU 258 H -0.19 0.66 -0.08 -0.55 8.37 8.21 2aaaA1 LEU 258 HA -0.05 -0.03 0.43 -0.75 4.35 3.94 2aaaA1 LEU 258 HB2 -0.27 0.02 0.08 -0.04 1.64 1.42 2aaaA1 LEU 258 HB3 -0.26 0.14 0.19 -0.04 1.64 1.66 2aaaA1 LEU 258 HG -0.17 -0.03 -0.15 -0.04 1.64 1.25 2aaaA1 LEU 258 HD13 -0.43 -0.02 -0.03 -0.04 0.93 0.42 2aaaA1 LEU 258 HD23 -0.10 0.03 -0.09 -0.04 0.89 0.69 2aaaA1 LEU 259 H -0.42 0.62 -0.09 -0.55 8.37 7.93 2aaaA1 LEU 259 HA -0.03 0.02 0.42 -0.75 4.35 4.01 2aaaA1 LEU 259 HB2 -0.67 0.04 0.12 -0.04 1.64 1.09 2aaaA1 LEU 259 HB3 -0.82 0.12 0.20 -0.04 1.64 1.10 2aaaA1 LEU 259 HG -0.56 -0.04 -0.25 -0.04 1.64 0.75 2aaaA1 LEU 259 HD13 -0.52 0.00 0.02 -0.04 0.93 0.39 2aaaA1 LEU 259 HD23 -0.59 -0.01 -0.04 -0.04 0.89 0.22 2aaaA1 TYR 260 H -0.39 0.43 -0.13 -0.55 8.29 7.66 2aaaA1 TYR 260 HA -0.06 0.06 0.58 -0.75 4.56 4.39 2aaaA1 TYR 260 HB2 -0.02 0.06 0.11 -0.04 3.06 3.18 2aaaA1 TYR 260 HB3 -0.02 -0.10 0.05 -0.04 2.98 2.86 2aaaA1 TYR 260 HD2 -0.01 -0.03 -0.03 -0.04 7.15 7.04 2aaaA1 TYR 260 HE2 0.06 -0.03 -0.03 -0.04 6.85 6.80 2aaaA1 ALA 261 H 0.01 0.52 -0.18 -0.55 8.40 8.21 2aaaA1 ALA 261 HA -0.12 -0.14 0.21 -0.75 4.34 3.53 2aaaA1 ALA 261 HB3 -0.21 0.03 -0.00 -0.04 1.41 1.19 2aaaA1 PHE 262 H 0.11 0.40 -0.42 -0.55 8.34 7.88 2aaaA1 PHE 262 HA 0.08 0.14 0.64 -0.75 4.62 4.72 2aaaA1 PHE 262 HB2 0.09 0.15 0.02 -0.04 3.15 3.37 2aaaA1 PHE 262 HB3 0.15 -0.08 0.09 -0.04 3.06 3.18 2aaaA1 PHE 262 HD2 -0.03 0.07 -0.04 -0.04 7.28 7.23 2aaaA1 PHE 262 HE2 -0.05 -0.01 -0.31 -0.04 7.38 6.97 2aaaA1 PHE 262 HZ 0.04 -0.06 -0.24 -0.04 7.32 7.02 2aaaA1 GLU 263 H 0.10 0.24 -0.16 -0.55 8.60 8.23 2aaaA1 GLU 263 HA 0.03 0.15 0.40 -0.75 4.29 4.12 2aaaA1 GLU 263 HB2 -0.01 -0.02 0.05 -0.04 2.09 2.07 2aaaA1 GLU 263 HB3 -0.12 0.05 0.07 -0.04 1.99 1.95 2aaaA1 GLU 263 HG2 0.12 0.05 0.16 -0.04 2.34 2.63 2aaaA1 GLU 263 HG3 0.06 -0.05 -0.04 -0.04 2.34 2.26 2aaaA1 SER 264 H 0.04 0.35 -0.20 -0.55 8.46 8.10 2aaaA1 SER 264 HA 0.03 0.16 0.70 -0.75 4.49 4.62 2aaaA1 SER 264 HB2 0.00 -0.36 -0.03 -0.04 3.95 3.52 2aaaA1 SER 264 HB3 0.01 0.09 0.11 -0.04 3.93 4.10 2aaaA1 SER 265 H 0.02 0.12 0.16 -0.55 8.46 8.21 2aaaA1 SER 265 HA 0.00 0.37 0.47 -0.75 4.49 4.58 2aaaA1 SER 265 HB2 0.02 0.13 0.22 -0.04 3.95 4.28 2aaaA1 SER 265 HB3 0.02 -0.09 0.21 -0.04 3.93 4.02 2aaaA1 SER 266 H -0.01 -0.04 -0.36 -0.55 8.46 7.50 2aaaA1 SER 266 HA -0.03 0.22 0.80 -0.75 4.49 4.72 2aaaA1 SER 266 HB2 -0.02 -0.01 0.14 -0.04 3.95 4.02 2aaaA1 SER 266 HB3 -0.02 -0.03 -0.02 -0.04 3.93 3.82 2aaaA1 GLY 267 H -0.05 0.59 -0.25 -0.55 8.43 8.18 2aaaA1 GLY 267 HA2 -0.03 -0.05 0.53 -0.51 4.01 3.96 2aaaA1 GLY 267 HA3 -0.05 0.28 0.40 -0.51 4.01 4.14 2aaaA1 SER 268 H -0.02 0.11 0.03 -0.55 8.46 8.04 2aaaA1 SER 268 HA -0.05 0.18 0.68 -0.75 4.49 4.54 2aaaA1 SER 268 HB2 -0.02 0.11 0.09 -0.04 3.95 4.08 2aaaA1 SER 268 HB3 0.01 0.02 0.15 -0.04 3.93 4.06 2aaaA1 ILE 269 H -0.08 0.31 0.22 -0.55 8.25 8.15 2aaaA1 ILE 269 HA -0.10 0.10 0.35 -0.75 4.18 3.77 2aaaA1 ILE 269 HB -0.09 -0.01 0.10 -0.04 1.89 1.85 2aaaA1 ILE 269 HG12 -0.15 0.21 -0.14 -0.04 1.49 1.37 2aaaA1 ILE 269 HG13 -0.10 -0.10 -0.29 -0.04 1.21 0.69 2aaaA1 ILE 269 HG23 -0.07 0.03 -0.12 -0.04 0.93 0.74 2aaaA1 ILE 269 HD13 -0.25 -0.01 -0.28 -0.04 0.88 0.30 2aaaA1 SER 270 H -0.05 0.10 -0.06 -0.55 8.46 7.91 2aaaA1 SER 270 HA -0.03 0.12 0.38 -0.75 4.49 4.21 2aaaA1 SER 270 HB2 -0.02 -0.05 0.03 -0.04 3.95 3.88 2aaaA1 SER 270 HB3 0.00 0.05 -0.11 -0.04 3.93 3.83 2aaaA1 ASN 271 H 0.01 0.10 -0.35 -0.55 8.53 7.74 2aaaA1 ASN 271 HA 0.05 0.05 0.41 -0.75 4.76 4.52 2aaaA1 ASN 271 HB2 0.03 0.12 0.07 -0.04 2.88 3.06 2aaaA1 ASN 271 HB3 0.07 0.04 -0.02 -0.04 2.79 2.83 2aaaA1 ASN 271 HD21 0.01 0.02 0.01 -0.04 7.03 7.02 2aaaA1 ASN 271 HD22 0.03 0.02 0.03 -0.04 7.74 7.78 2aaaA1 LEU 272 H 0.02 0.31 -0.26 -0.55 8.37 7.90 2aaaA1 LEU 272 HA 0.02 -0.00 0.44 -0.75 4.35 4.05 2aaaA1 LEU 272 HB2 -0.03 0.09 -0.04 -0.04 1.64 1.61 2aaaA1 LEU 272 HB3 -0.00 0.13 0.14 -0.04 1.64 1.86 2aaaA1 LEU 272 HG 0.04 0.01 -0.29 -0.04 1.64 1.36 2aaaA1 LEU 272 HD13 -0.19 -0.02 -0.08 -0.04 0.93 0.60 2aaaA1 LEU 272 HD23 -0.01 0.01 -0.09 -0.04 0.89 0.76 2aaaA1 TYR 273 H 0.17 0.53 -0.08 -0.55 8.29 8.35 2aaaA1 TYR 273 HA 0.04 0.02 0.46 -0.75 4.56 4.33 2aaaA1 TYR 273 HB2 -0.00 0.03 0.09 -0.04 3.06 3.14 2aaaA1 TYR 273 HB3 -0.01 0.04 0.16 -0.04 2.98 3.13 2aaaA1 TYR 273 HD2 0.01 0.00 -0.13 -0.04 7.15 6.99 2aaaA1 TYR 273 HE2 0.02 0.11 -0.07 -0.04 6.85 6.86 2aaaA1 ASN 274 H 0.19 0.70 -0.09 -0.55 8.53 8.79 2aaaA1 ASN 274 HA 0.04 0.06 0.55 -0.75 4.76 4.66 2aaaA1 ASN 274 HB2 0.07 0.05 0.08 -0.04 2.88 3.04 2aaaA1 ASN 274 HB3 0.06 -0.05 -0.04 -0.04 2.79 2.71 2aaaA1 ASN 274 HD21 0.06 -0.07 -0.10 -0.04 7.03 6.87 2aaaA1 ASN 274 HD22 0.06 -0.06 -0.10 -0.04 7.74 7.59 2aaaA1 MET 275 H 0.05 0.53 -0.18 -0.55 8.47 8.32 2aaaA1 MET 275 HA 0.03 -0.04 0.50 -0.75 4.52 4.26 2aaaA1 MET 275 HB2 0.05 0.05 0.15 -0.04 2.15 2.37 2aaaA1 MET 275 HB3 0.04 0.12 0.14 -0.04 2.03 2.29 2aaaA1 MET 275 HG2 0.07 0.13 -0.19 -0.04 2.63 2.60 2aaaA1 MET 275 HG3 0.05 -0.05 -0.19 -0.04 2.56 2.34 2aaaA1 MET 275 HE3 0.08 0.05 0.09 -0.04 2.10 2.27 2aaaA1 ILE 276 H -0.01 0.55 -0.20 -0.55 8.25 8.04 2aaaA1 ILE 276 HA 0.03 -0.02 0.37 -0.75 4.18 3.80 2aaaA1 ILE 276 HB -0.12 0.18 0.18 -0.04 1.89 2.10 2aaaA1 ILE 276 HG12 0.15 -0.04 -0.00 -0.04 1.49 1.56 2aaaA1 ILE 276 HG13 0.08 0.21 0.03 -0.04 1.21 1.48 2aaaA1 ILE 276 HG23 -0.01 -0.01 -0.10 -0.04 0.93 0.76 2aaaA1 ILE 276 HD13 0.19 -0.02 -0.07 -0.04 0.88 0.94 2aaaA1 LYS 277 H -0.13 0.36 -0.16 -0.55 8.42 7.94 2aaaA1 LYS 277 HA -0.07 0.07 0.51 -0.75 4.32 4.07 2aaaA1 LYS 277 HB2 -0.08 0.12 0.17 -0.04 1.87 2.04 2aaaA1 LYS 277 HB3 -0.06 -0.04 0.05 -0.04 1.79 1.70 2aaaA1 LYS 277 HG2 -0.22 -0.02 0.06 -0.04 1.46 1.24 2aaaA1 LYS 277 HG3 -0.47 0.24 0.14 -0.04 1.46 1.32 2aaaA1 LYS 277 HD2 -0.29 -0.01 0.00 -0.04 1.69 1.35 2aaaA1 LYS 277 HD3 -0.05 -0.04 0.02 -0.04 1.68 1.57 2aaaA1 LYS 277 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.93 2aaaA1 LYS 277 HE3 -0.08 0.02 0.03 -0.04 2.99 2.92 2aaaA1 SER 278 H -0.01 0.46 -0.11 -0.55 8.46 8.26 2aaaA1 SER 278 HA 0.01 0.04 0.52 -0.75 4.49 4.31 2aaaA1 SER 278 HB2 0.02 0.19 0.24 -0.04 3.95 4.35 2aaaA1 SER 278 HB3 0.03 -0.07 0.04 -0.04 3.93 3.89 2aaaA1 VAL 279 H 0.02 0.63 -0.00 -0.55 8.24 8.33 2aaaA1 VAL 279 HA 0.03 -0.05 0.59 -0.75 4.13 3.95 2aaaA1 VAL 279 HB 0.03 0.19 0.12 -0.04 2.12 2.41 2aaaA1 VAL 279 HG13 0.04 -0.01 -0.07 -0.04 0.97 0.89 2aaaA1 VAL 279 HG23 0.05 -0.02 0.06 -0.04 0.95 1.00 2aaaA1 ALA 280 H -0.00 0.56 -0.15 -0.55 8.40 8.26 2aaaA1 ALA 280 HA -0.00 0.04 0.55 -0.75 4.34 4.17 2aaaA1 ALA 280 HB3 -0.02 0.00 0.14 -0.04 1.41 1.50 2aaaA1 SER 281 H 0.00 0.13 -0.62 -0.55 8.46 7.43 2aaaA1 SER 281 HA -0.00 0.20 0.81 -0.75 4.49 4.74 2aaaA1 SER 281 HB2 0.00 -0.08 0.09 -0.04 3.95 3.92 2aaaA1 SER 281 HB3 -0.00 0.17 0.13 -0.04 3.93 4.19 2aaaA1 ASP 282 H 0.01 0.18 -0.09 -0.55 8.40 7.95 2aaaA1 ASP 282 HA 0.01 0.19 0.92 -0.75 4.63 5.00 2aaaA1 ASP 282 HB2 0.03 -0.04 0.04 -0.04 2.71 2.69 2aaaA1 ASP 282 HB3 0.02 -0.06 -0.13 -0.04 2.70 2.49 2aaaA1 CYS 283 H 0.02 0.59 0.09 -0.55 8.50 8.64 2aaaA1 CYS 283 HA 0.02 0.05 0.77 -0.75 4.58 4.67 2aaaA1 CYS 283 HB2 0.02 0.22 0.10 -0.04 2.97 3.27 2aaaA1 CYS 283 HB3 0.02 -0.12 -0.20 -0.04 2.97 2.63 2aaaA1 SER 284 H 0.01 0.11 0.07 -0.55 8.46 8.11 2aaaA1 SER 284 HA -0.00 0.16 0.37 -0.75 4.49 4.27 2aaaA1 SER 284 HB2 0.00 0.01 0.06 -0.04 3.95 3.98 2aaaA1 SER 284 HB3 0.01 0.01 0.04 -0.04 3.93 3.95 2aaaA1 ASP 285 H 0.01 0.05 -0.24 -0.55 8.40 7.67 2aaaA1 ASP 285 HA -0.01 0.19 0.61 -0.75 4.63 4.67 2aaaA1 ASP 285 HB2 0.00 0.09 -0.27 -0.04 2.71 2.49 2aaaA1 ASP 285 HB3 0.01 -0.00 0.13 -0.04 2.70 2.80 2aaaA1 PRO 286 HA 0.01 0.00 0.43 -0.51 4.44 4.38 2aaaA1 PRO 286 HB2 -0.01 0.05 -0.13 -0.04 2.28 2.14 2aaaA1 PRO 286 HB3 0.01 0.01 -0.03 -0.04 2.02 1.97 2aaaA1 PRO 286 HG2 -0.01 0.05 0.01 -0.04 2.03 2.05 2aaaA1 PRO 286 HG3 0.01 0.05 -0.09 -0.04 2.03 1.96 2aaaA1 PRO 286 HD2 -0.02 0.10 0.09 -0.04 3.68 3.82 2aaaA1 PRO 286 HD3 -0.01 0.32 -0.13 -0.04 3.65 3.79 2aaaA1 THR 287 H -0.02 0.13 -0.33 -0.55 8.28 7.52 2aaaA1 THR 287 HA -0.02 0.05 0.63 -0.75 4.39 4.30 2aaaA1 THR 287 HB -0.04 0.14 0.19 -0.04 4.32 4.56 2aaaA1 THR 287 HG23 -0.05 0.00 0.01 -0.04 1.22 1.14 2aaaA1 LEU 288 H 0.02 0.33 -0.37 -0.55 8.37 7.80 2aaaA1 LEU 288 HA 0.03 0.18 0.60 -0.75 4.35 4.41 2aaaA1 LEU 288 HB2 0.05 0.09 0.15 -0.04 1.64 1.89 2aaaA1 LEU 288 HB3 0.14 -0.02 0.04 -0.04 1.64 1.75 2aaaA1 LEU 288 HG 0.01 -0.08 -0.22 -0.04 1.64 1.32 2aaaA1 LEU 288 HD13 0.04 -0.03 -0.04 -0.04 0.93 0.87 2aaaA1 LEU 288 HD23 -0.02 0.01 -0.17 -0.04 0.89 0.67 2aaaA1 LEU 289 H 0.03 0.25 -0.24 -0.55 8.37 7.87 2aaaA1 LEU 289 HA 0.04 0.10 0.61 -0.75 4.35 4.35 2aaaA1 LEU 289 HB2 0.03 0.13 0.02 -0.04 1.64 1.78 2aaaA1 LEU 289 HB3 0.04 -0.05 0.04 -0.04 1.64 1.62 2aaaA1 LEU 289 HG 0.03 0.01 0.16 -0.04 1.64 1.79 2aaaA1 LEU 289 HD13 0.04 -0.01 -0.02 -0.04 0.93 0.89 2aaaA1 LEU 289 HD23 0.03 -0.03 -0.05 -0.04 0.89 0.80 2aaaA1 GLY 290 H 0.04 0.28 0.22 -0.55 8.43 8.43 2aaaA1 GLY 290 HA2 0.06 0.35 0.69 -0.51 4.01 4.61 2aaaA1 GLY 290 HA3 0.05 -0.08 0.25 -0.51 4.01 3.71 2aaaA1 ASN 291 H 0.06 0.75 0.11 -0.55 8.53 8.90 2aaaA1 ASN 291 HA 0.01 -0.03 0.72 -0.75 4.76 4.72 2aaaA1 ASN 291 HB2 -0.01 0.08 -0.09 -0.04 2.88 2.82 2aaaA1 ASN 291 HB3 0.02 -0.09 -0.09 -0.04 2.79 2.59 2aaaA1 ASN 291 HD21 -0.05 0.25 -0.51 -0.04 7.03 6.69 2aaaA1 ASN 291 HD22 -0.05 0.48 -0.21 -0.04 7.74 7.91 2aaaA1 PHE 292 H -0.27 0.29 0.20 -0.55 8.34 8.01 2aaaA1 PHE 292 HA 0.01 0.25 0.84 -0.75 4.62 4.97 2aaaA1 PHE 292 HB2 -0.06 0.04 0.08 -0.04 3.15 3.16 2aaaA1 PHE 292 HB3 -0.05 0.09 -0.27 -0.04 3.06 2.79 2aaaA1 PHE 292 HD2 -0.29 0.02 -0.40 -0.04 7.28 6.56 2aaaA1 PHE 292 HE2 -1.16 -0.07 -0.31 -0.04 7.38 5.80 2aaaA1 PHE 292 HZ -2.32 -0.06 -0.20 -0.04 7.32 4.71 2aaaA1 ILE 293 H 0.19 0.14 0.21 -0.55 8.25 8.25 2aaaA1 ILE 293 HA 0.10 0.23 0.83 -0.75 4.18 4.57 2aaaA1 ILE 293 HB -0.04 0.09 -0.13 -0.04 1.89 1.76 2aaaA1 ILE 293 HG12 -0.29 0.01 -0.03 -0.04 1.49 1.14 2aaaA1 ILE 293 HG13 0.02 -0.05 0.11 -0.04 1.21 1.25 2aaaA1 ILE 293 HG23 -0.01 -0.01 -0.10 -0.04 0.93 0.76 2aaaA1 ILE 293 HD13 -0.16 -0.00 0.03 -0.04 0.88 0.71 2aaaA1 GLU 294 H 0.28 0.17 0.20 -0.55 8.60 8.71 2aaaA1 GLU 294 HA 0.24 0.14 0.35 -0.75 4.29 4.26 2aaaA1 GLU 294 HB2 0.28 0.10 0.14 -0.04 2.09 2.58 2aaaA1 GLU 294 HB3 0.28 0.08 0.11 -0.04 1.99 2.42 2aaaA1 GLU 294 HG2 0.21 -0.05 -0.01 -0.04 2.34 2.45 2aaaA1 GLU 294 HG3 0.33 0.01 -0.07 -0.04 2.34 2.57 2aaaA1 ASN 295 H 0.04 0.37 0.09 -0.55 8.53 8.48 2aaaA1 ASN 295 HA -0.42 0.16 0.43 -0.75 4.76 4.17 2aaaA1 ASN 295 HB2 -0.12 -0.08 0.11 -0.04 2.88 2.75 2aaaA1 ASN 295 HB3 -0.51 0.17 -0.18 -0.04 2.79 2.24 2aaaA1 ASN 295 HD21 -0.41 0.02 -0.18 -0.04 7.03 6.42 2aaaA1 ASN 295 HD22 -1.09 0.08 -0.18 -0.04 7.74 6.51 2aaaA1 HIS 296 H 0.42 0.15 0.04 -0.55 8.41 8.48 2aaaA1 HIS 296 HA -0.28 0.28 0.47 -0.75 4.63 4.34 2aaaA1 HIS 296 HB2 -0.06 0.01 0.04 -0.04 3.26 3.22 2aaaA1 HIS 296 HB3 -0.48 0.01 -0.00 -0.04 3.20 2.69 2aaaA1 HIS 296 HD2 0.22 0.00 -0.07 -0.04 6.97 7.07 2aaaA1 HIS 296 HE1 -0.05 0.01 -0.09 -0.04 7.75 7.58 2aaaA1 ASP 297 H -0.24 -0.02 -0.39 -0.55 8.40 7.20 2aaaA1 ASP 297 HA -0.16 0.16 0.72 -0.75 4.63 4.60 2aaaA1 ASP 297 HB2 -0.19 -0.02 -0.09 -0.04 2.71 2.37 2aaaA1 ASP 297 HB3 -0.12 0.03 0.02 -0.04 2.70 2.59 2aaaA1 ASN 298 H -0.00 0.23 -0.12 -0.55 8.53 8.09 2aaaA1 ASN 298 HA 0.15 0.11 0.62 -0.75 4.76 4.90 2aaaA1 ASN 298 HB2 0.13 -0.01 -0.10 -0.04 2.88 2.86 2aaaA1 ASN 298 HB3 0.30 0.08 0.03 -0.04 2.79 3.16 2aaaA1 ASN 298 HD21 0.20 0.00 -0.23 -0.04 7.03 6.96 2aaaA1 ASN 298 HD22 -0.13 -0.09 -0.24 -0.04 7.74 7.23 2aaaA1 PRO 299 HA 0.12 0.31 0.33 -0.51 4.44 4.69 2aaaA1 PRO 299 HB2 0.09 0.09 -0.16 -0.04 2.28 2.26 2aaaA1 PRO 299 HB3 -0.06 -0.05 0.02 -0.04 2.02 1.89 2aaaA1 PRO 299 HG2 0.12 0.06 -0.02 -0.04 2.03 2.14 2aaaA1 PRO 299 HG3 0.07 -0.10 -0.17 -0.04 2.03 1.80 2aaaA1 PRO 299 HD2 0.33 0.11 0.11 -0.04 3.68 4.19 2aaaA1 PRO 299 HD3 0.20 0.08 0.10 -0.04 3.65 3.98 2aaaA1 ARG 300 H 0.12 0.56 0.22 -0.55 8.46 8.81 2aaaA1 ARG 300 HA 0.24 -0.00 0.38 -0.75 4.34 4.20 2aaaA1 ARG 300 HB2 0.09 0.33 0.01 -0.04 1.90 2.30 2aaaA1 ARG 300 HB3 0.12 -0.07 -0.10 -0.04 1.80 1.71 2aaaA1 ARG 300 HG2 0.10 -0.20 -0.27 -0.04 1.67 1.26 2aaaA1 ARG 300 HG3 0.12 0.19 -0.22 -0.04 1.67 1.71 2aaaA1 ARG 300 HD2 0.19 -0.04 -0.06 -0.04 3.22 3.27 2aaaA1 ARG 300 HD3 0.21 0.10 -0.01 -0.04 3.22 3.48 2aaaA1 PHE 301 H 0.34 0.13 0.16 -0.55 8.34 8.42 2aaaA1 PHE 301 HA 0.21 0.13 0.48 -0.75 4.62 4.68 2aaaA1 PHE 301 HB2 0.08 0.16 0.13 -0.04 3.15 3.47 2aaaA1 PHE 301 HB3 0.08 -0.05 0.11 -0.04 3.06 3.16 2aaaA1 PHE 301 HD2 -0.01 0.01 -0.07 -0.04 7.28 7.16 2aaaA1 PHE 301 HE2 0.02 -0.01 -0.19 -0.04 7.38 7.15 2aaaA1 PHE 301 HZ 0.08 0.13 -0.22 -0.04 7.32 7.27 2aaaA1 ALA 302 H 0.14 0.15 -0.13 -0.55 8.40 8.01 2aaaA1 ALA 302 HA -0.12 0.28 0.36 -0.75 4.34 4.10 2aaaA1 ALA 302 HB3 -0.41 0.07 -0.04 -0.04 1.41 0.99 2aaaA1 LYS 303 H 0.01 0.39 -0.88 -0.55 8.42 7.38 2aaaA1 LYS 303 HA -0.11 0.13 0.47 -0.75 4.32 4.06 2aaaA1 LYS 303 HB2 -0.16 -0.11 0.00 -0.04 1.87 1.56 2aaaA1 LYS 303 HB3 -0.07 0.04 -0.21 -0.04 1.79 1.51 2aaaA1 LYS 303 HG2 -0.17 -0.08 -0.13 -0.04 1.46 1.04 2aaaA1 LYS 303 HG3 -0.71 0.06 -0.25 -0.04 1.46 0.52 2aaaA1 LYS 303 HD2 -0.29 0.02 -0.08 -0.04 1.69 1.29 2aaaA1 LYS 303 HD3 -0.22 -0.22 -0.01 -0.04 1.68 1.19 2aaaA1 LYS 303 HE2 -0.29 -0.11 -0.04 -0.04 2.99 2.51 2aaaA1 LYS 303 HE3 -1.19 0.05 -0.12 -0.04 2.99 1.69 2aaaA1 TYR 304 H 0.05 0.46 -0.04 -0.55 8.29 8.22 2aaaA1 TYR 304 HA -0.08 0.11 0.77 -0.75 4.56 4.60 2aaaA1 TYR 304 HB2 -0.36 0.11 0.09 -0.04 3.06 2.86 2aaaA1 TYR 304 HB3 -0.11 -0.06 0.06 -0.04 2.98 2.83 2aaaA1 TYR 304 HD2 -0.04 0.08 0.06 -0.04 7.15 7.21 2aaaA1 TYR 304 HE2 0.13 0.04 -0.15 -0.04 6.85 6.83 2aaaA1 THR 305 H -0.19 0.35 0.01 -0.55 8.28 7.90 2aaaA1 THR 305 HA -0.04 0.11 0.64 -0.75 4.39 4.35 2aaaA1 THR 305 HB -0.07 0.38 0.10 -0.04 4.32 4.69 2aaaA1 THR 305 HG23 -0.37 0.01 0.00 -0.04 1.22 0.82 2aaaA1 SER 306 H 0.01 0.14 0.11 -0.55 8.46 8.16 2aaaA1 SER 306 HA 0.05 0.31 0.95 -0.75 4.49 5.04 2aaaA1 SER 306 HB2 0.13 0.01 0.17 -0.04 3.95 4.21 2aaaA1 SER 306 HB3 0.00 0.11 0.01 -0.04 3.93 4.01 2aaaA1 ASP 307 H 0.05 0.10 -0.35 -0.55 8.40 7.65 2aaaA1 ASP 307 HA 0.09 0.05 0.51 -0.75 4.63 4.52 2aaaA1 ASP 307 HB2 0.06 0.07 0.13 -0.04 2.71 2.94 2aaaA1 ASP 307 HB3 0.09 0.10 0.14 -0.04 2.70 2.98 2aaaA1 TYR 308 H 0.19 0.20 0.26 -0.55 8.29 8.39 2aaaA1 TYR 308 HA -0.09 0.12 0.48 -0.75 4.56 4.31 2aaaA1 TYR 308 HB2 -0.12 -0.01 0.15 -0.04 3.06 3.05 2aaaA1 TYR 308 HB3 -0.19 0.04 -0.03 -0.04 2.98 2.76 2aaaA1 TYR 308 HD2 -0.17 -0.02 0.09 -0.04 7.15 7.00 2aaaA1 TYR 308 HE2 -0.17 -0.03 0.04 -0.04 6.85 6.65 2aaaA1 SER 309 H 0.04 -0.01 -0.11 -0.55 8.46 7.84 2aaaA1 SER 309 HA -0.18 0.13 0.61 -0.75 4.49 4.29 2aaaA1 SER 309 HB2 0.02 -0.29 -0.02 -0.04 3.95 3.61 2aaaA1 SER 309 HB3 -0.00 0.19 -0.17 -0.04 3.93 3.91 2aaaA1 GLN 310 H 0.08 -0.02 -0.19 -0.55 8.47 7.80 2aaaA1 GLN 310 HA 0.17 0.14 0.46 -0.75 4.36 4.38 2aaaA1 GLN 310 HB2 0.36 0.05 0.04 -0.04 2.15 2.56 2aaaA1 GLN 310 HB3 0.50 0.29 0.08 -0.04 2.02 2.84 2aaaA1 GLN 310 HG2 0.13 -0.28 0.02 -0.04 2.40 2.24 2aaaA1 GLN 310 HG3 0.15 0.10 -0.04 -0.04 2.39 2.56 2aaaA1 GLN 310 HE21 0.09 0.36 -0.32 -0.04 6.97 7.07 2aaaA1 GLN 310 HE22 0.09 -0.11 -0.17 -0.04 7.69 7.46 2aaaA1 ALA 311 H 0.13 0.30 -0.18 -0.55 8.40 8.11 2aaaA1 ALA 311 HA -0.26 0.02 0.36 -0.75 4.34 3.70 2aaaA1 ALA 311 HB3 0.05 0.02 0.06 -0.04 1.41 1.51 2aaaA1 LYS 312 H -0.28 0.45 -0.22 -0.55 8.42 7.81 2aaaA1 LYS 312 HA -0.61 0.00 0.34 -0.75 4.32 3.30 2aaaA1 LYS 312 HB2 -0.66 0.12 0.25 -0.04 1.87 1.53 2aaaA1 LYS 312 HB3 -1.46 -0.00 0.05 -0.04 1.79 0.34 2aaaA1 LYS 312 HG2 -3.27 0.00 0.06 -0.04 1.46 -1.79 2aaaA1 LYS 312 HG3 -1.06 -0.10 0.05 -0.04 1.46 0.32 2aaaA1 LYS 312 HD2 -0.45 -0.07 -0.03 -0.04 1.69 1.09 2aaaA1 LYS 312 HD3 -0.38 0.17 -0.01 -0.04 1.68 1.42 2aaaA1 LYS 312 HE2 -0.53 -0.01 -0.03 -0.04 2.99 2.37 2aaaA1 LYS 312 HE3 -1.18 0.03 0.01 -0.04 2.99 1.81 2aaaA1 ASN 313 H -0.24 0.44 -0.17 -0.55 8.53 8.02 2aaaA1 ASN 313 HA -0.08 -0.02 0.51 -0.75 4.76 4.42 2aaaA1 ASN 313 HB2 -0.23 0.13 0.23 -0.04 2.88 2.98 2aaaA1 ASN 313 HB3 -0.84 -0.06 -0.06 -0.04 2.79 1.79 2aaaA1 ASN 313 HD21 0.04 0.16 0.19 -0.04 7.03 7.38 2aaaA1 ASN 313 HD22 -0.01 0.24 0.15 -0.04 7.74 8.08 2aaaA1 VAL 314 H -0.40 0.52 -0.16 -0.55 8.24 7.65 2aaaA1 VAL 314 HA -0.37 0.04 0.46 -0.75 4.13 3.52 2aaaA1 VAL 314 HB -0.35 -0.07 -0.01 -0.04 2.12 1.65 2aaaA1 VAL 314 HG13 -0.44 0.01 -0.06 -0.04 0.97 0.44 2aaaA1 VAL 314 HG23 -0.95 0.05 0.05 -0.04 0.95 0.06 2aaaA1 LEU 315 H -0.06 0.41 -0.15 -0.55 8.37 8.02 2aaaA1 LEU 315 HA 0.24 -0.01 0.42 -0.75 4.35 4.25 2aaaA1 LEU 315 HB2 0.28 0.10 0.12 -0.04 1.64 2.11 2aaaA1 LEU 315 HB3 0.38 0.01 -0.08 -0.04 1.64 1.91 2aaaA1 LEU 315 HG 0.07 0.03 0.01 -0.04 1.64 1.70 2aaaA1 LEU 315 HD13 0.18 -0.01 -0.10 -0.04 0.93 0.95 2aaaA1 LEU 315 HD23 0.30 -0.02 -0.05 -0.04 0.89 1.08 2aaaA1 SER 316 H 0.28 0.64 -0.05 -0.55 8.46 8.79 2aaaA1 SER 316 HA 0.24 0.05 0.34 -0.75 4.49 4.36 2aaaA1 SER 316 HB2 0.22 0.04 0.11 -0.04 3.95 4.28 2aaaA1 SER 316 HB3 0.26 -0.04 -0.03 -0.04 3.93 4.08 2aaaA1 TYR 317 H 0.17 0.36 -0.41 -0.55 8.29 7.86 2aaaA1 TYR 317 HA 0.07 -0.04 0.25 -0.75 4.56 4.08 2aaaA1 TYR 317 HB2 -0.11 0.04 0.07 -0.04 3.06 3.02 2aaaA1 TYR 317 HB3 -0.08 0.10 0.05 -0.04 2.98 3.01 2aaaA1 TYR 317 HD2 0.03 0.02 -0.24 -0.04 7.15 6.92 2aaaA1 TYR 317 HE2 0.04 -0.02 -0.11 -0.04 6.85 6.72 2aaaA1 ILE 318 H 0.20 0.45 -0.20 -0.55 8.25 8.15 2aaaA1 ILE 318 HA 0.05 0.02 0.32 -0.75 4.18 3.82 2aaaA1 ILE 318 HB -0.02 -0.01 -0.16 -0.04 1.89 1.66 2aaaA1 ILE 318 HG12 0.21 0.10 0.08 -0.04 1.49 1.85 2aaaA1 ILE 318 HG13 0.03 0.11 -0.15 -0.04 1.21 1.15 2aaaA1 ILE 318 HG23 0.08 -0.03 -0.22 -0.04 0.93 0.72 2aaaA1 ILE 318 HD13 0.13 -0.08 -0.12 -0.04 0.88 0.77 2aaaA1 PHE 319 H 0.34 0.26 -0.38 -0.55 8.34 8.01 2aaaA1 PHE 319 HA 0.05 0.14 0.60 -0.75 4.62 4.65 2aaaA1 PHE 319 HB2 0.04 -0.00 0.04 -0.04 3.15 3.18 2aaaA1 PHE 319 HB3 0.01 0.02 -0.13 -0.04 3.06 2.92 2aaaA1 PHE 319 HD2 0.05 0.21 -0.02 -0.04 7.28 7.48 2aaaA1 PHE 319 HE2 0.04 -0.05 -0.08 -0.04 7.38 7.26 2aaaA1 PHE 319 HZ 0.07 -0.06 -0.11 -0.04 7.32 7.18 2aaaA1 LEU 320 H 0.08 0.41 -0.11 -0.55 8.37 8.21 2aaaA1 LEU 320 HA 0.11 0.21 0.80 -0.75 4.35 4.72 2aaaA1 LEU 320 HB2 0.10 0.25 0.05 -0.04 1.64 2.01 2aaaA1 LEU 320 HB3 0.07 -0.12 -0.05 -0.04 1.64 1.51 2aaaA1 LEU 320 HG 0.08 -0.07 -0.08 -0.04 1.64 1.53 2aaaA1 LEU 320 HD13 0.09 0.01 -0.17 -0.04 0.93 0.83 2aaaA1 LEU 320 HD23 0.09 -0.04 -0.06 -0.04 0.89 0.84 2aaaA1 SER 321 H -0.23 0.40 -0.08 -0.55 8.46 8.01 2aaaA1 SER 321 HA -0.16 -0.04 0.55 -0.75 4.49 4.09 2aaaA1 SER 321 HB2 -0.33 -0.17 0.10 -0.04 3.95 3.51 2aaaA1 SER 321 HB3 -1.05 -0.13 0.04 -0.04 3.93 2.75 2aaaA1 ASP 322 H -0.08 -0.08 0.07 -0.55 8.40 7.76 2aaaA1 ASP 322 HA -0.07 0.18 0.44 -0.75 4.63 4.43 2aaaA1 ASP 322 HB2 -0.02 -0.11 0.04 -0.04 2.71 2.57 2aaaA1 ASP 322 HB3 -0.03 0.00 -0.37 -0.04 2.70 2.26 2aaaA1 GLY 323 H -0.04 0.16 0.20 -0.55 8.43 8.21 2aaaA1 GLY 323 HA2 -0.00 0.07 0.28 -0.51 4.01 3.85 2aaaA1 GLY 323 HA3 -0.00 -0.02 0.65 -0.51 4.01 4.12 2aaaA1 ILE 324 H 0.02 0.54 0.23 -0.55 8.25 8.49 2aaaA1 ILE 324 HA 0.01 0.35 0.79 -0.75 4.18 4.58 2aaaA1 ILE 324 HB 0.06 -0.19 0.08 -0.04 1.89 1.80 2aaaA1 ILE 324 HG12 0.04 0.28 -0.01 -0.04 1.49 1.76 2aaaA1 ILE 324 HG13 0.01 -0.02 -0.11 -0.04 1.21 1.04 2aaaA1 ILE 324 HG23 0.17 0.03 -0.19 -0.04 0.93 0.90 2aaaA1 ILE 324 HD13 -0.05 -0.05 -0.27 -0.04 0.88 0.47 2aaaA1 PRO 325 HA -0.15 0.06 0.39 -0.51 4.44 4.22 2aaaA1 PRO 325 HB2 -1.16 -0.12 -0.15 -0.04 2.28 0.81 2aaaA1 PRO 325 HB3 -0.98 0.06 -0.22 -0.04 2.02 0.85 2aaaA1 PRO 325 HG2 -0.15 -0.21 0.26 -0.04 2.03 1.89 2aaaA1 PRO 325 HG3 -0.37 0.08 0.13 -0.04 2.03 1.84 2aaaA1 PRO 325 HD2 -0.02 0.30 0.40 -0.04 3.68 4.31 2aaaA1 PRO 325 HD3 -0.12 0.37 0.26 -0.04 3.65 4.12 2aaaA1 ILE 326 H 0.05 0.46 0.27 -0.55 8.25 8.48 2aaaA1 ILE 326 HA 0.15 0.33 1.01 -0.75 4.18 4.91 2aaaA1 ILE 326 HB 0.18 -0.04 0.00 -0.04 1.89 1.99 2aaaA1 ILE 326 HG12 0.19 0.02 -0.29 -0.04 1.49 1.37 2aaaA1 ILE 326 HG13 0.12 0.21 -0.44 -0.04 1.21 1.06 2aaaA1 ILE 326 HG23 0.19 -0.05 -0.24 -0.04 0.93 0.79 2aaaA1 ILE 326 HD13 0.16 -0.05 -0.20 -0.04 0.88 0.75 2aaaA1 VAL 327 H 0.09 0.61 0.31 -0.55 8.24 8.70 2aaaA1 VAL 327 HA 0.16 0.00 0.75 -0.75 4.13 4.29 2aaaA1 VAL 327 HB 0.17 0.07 0.09 -0.04 2.12 2.41 2aaaA1 VAL 327 HG13 0.21 -0.03 -0.15 -0.04 0.97 0.96 2aaaA1 VAL 327 HG23 0.51 0.02 -0.12 -0.04 0.95 1.31 2aaaA1 TYR 328 H 0.11 0.13 0.13 -0.55 8.29 8.11 2aaaA1 TYR 328 HA -0.41 0.22 0.76 -0.75 4.56 4.37 2aaaA1 TYR 328 HB2 -0.03 0.14 -0.07 -0.04 3.06 3.07 2aaaA1 TYR 328 HB3 -0.04 -0.10 -0.03 -0.04 2.98 2.77 2aaaA1 TYR 328 HD2 -0.50 0.01 -0.14 -0.04 7.15 6.47 2aaaA1 TYR 328 HE2 -0.32 0.03 -0.12 -0.04 6.85 6.40 2aaaA1 ALA 329 H -0.72 0.80 0.33 -0.55 8.40 8.26 2aaaA1 ALA 329 HA -0.31 -0.08 0.38 -0.75 4.34 3.57 2aaaA1 ALA 329 HB3 -0.40 0.00 0.12 -0.04 1.41 1.09 2aaaA1 GLY 330 H -0.10 0.05 0.16 -0.55 8.43 7.99 2aaaA1 GLY 330 HA2 -0.89 0.02 0.32 -0.51 4.01 2.94 2aaaA1 GLY 330 HA3 -0.58 0.29 0.77 -0.51 4.01 3.98 2aaaA1 GLU 331 H -0.19 0.69 -0.08 -0.55 8.60 8.48 2aaaA1 GLU 331 HA 0.03 0.08 0.42 -0.75 4.29 4.06 2aaaA1 GLU 331 HB2 0.03 0.15 0.15 -0.04 2.09 2.38 2aaaA1 GLU 331 HB3 0.11 -0.00 0.00 -0.04 1.99 2.05 2aaaA1 GLU 331 HG2 0.13 0.03 -0.07 -0.04 2.34 2.38 2aaaA1 GLU 331 HG3 0.13 -0.04 0.08 -0.04 2.34 2.47 2aaaA1 GLU 332 H 0.09 0.06 -0.18 -0.55 8.60 8.03 2aaaA1 GLU 332 HA 0.18 0.15 0.26 -0.75 4.29 4.12 2aaaA1 GLU 332 HB2 0.20 0.04 -0.12 -0.04 2.09 2.17 2aaaA1 GLU 332 HB3 0.20 0.07 -0.03 -0.04 1.99 2.20 2aaaA1 GLU 332 HG2 0.32 0.03 -0.24 -0.04 2.34 2.41 2aaaA1 GLU 332 HG3 0.28 0.15 -0.09 -0.04 2.34 2.64 2aaaA1 GLN 333 H -0.03 0.09 -0.60 -0.55 8.47 7.40 2aaaA1 GLN 333 HA 0.15 0.11 0.60 -0.75 4.36 4.46 2aaaA1 GLN 333 HB2 -0.53 0.03 0.06 -0.04 2.15 1.66 2aaaA1 GLN 333 HB3 0.05 0.04 0.15 -0.04 2.02 2.22 2aaaA1 GLN 333 HG2 0.00 -0.12 -0.06 -0.04 2.40 2.18 2aaaA1 GLN 333 HG3 -0.12 0.02 0.04 -0.04 2.39 2.29 2aaaA1 GLN 333 HE21 0.26 0.33 -0.04 -0.04 6.97 7.48 2aaaA1 GLN 333 HE22 0.47 -0.04 -0.16 -0.04 7.69 7.93 2aaaA1 HIS 334 H 0.16 0.40 -0.32 -0.55 8.41 8.10 2aaaA1 HIS 334 HA 0.06 0.03 0.32 -0.75 4.63 4.29 2aaaA1 HIS 334 HB2 0.15 -0.12 -0.28 -0.04 3.26 2.98 2aaaA1 HIS 334 HB3 0.14 0.08 0.07 -0.04 3.20 3.44 2aaaA1 HIS 334 HD2 -0.18 -0.00 0.01 -0.04 6.97 6.76 2aaaA1 HIS 334 HE1 -0.21 0.09 0.11 -0.04 7.75 7.69 2aaaA1 TYR 335 H 0.14 0.39 -0.17 -0.55 8.29 8.09 2aaaA1 TYR 335 HA -0.05 0.03 0.37 -0.75 4.56 4.16 2aaaA1 TYR 335 HB2 -0.07 -0.01 -0.07 -0.04 3.06 2.88 2aaaA1 TYR 335 HB3 -0.07 -0.10 -0.02 -0.04 2.98 2.75 2aaaA1 TYR 335 HD2 -0.09 0.08 -0.14 -0.04 7.15 6.95 2aaaA1 TYR 335 HE2 -0.14 0.08 -0.26 -0.04 6.85 6.49 2aaaA1 ALA 336 H -0.04 0.06 0.14 -0.55 8.40 8.02 2aaaA1 ALA 336 HA -0.06 0.05 0.34 -0.75 4.34 3.92 2aaaA1 ALA 336 HB3 -0.08 0.04 -0.03 -0.04 1.41 1.29 2aaaA1 GLY 337 H -0.01 -0.02 -0.06 -0.55 8.43 7.79 2aaaA1 GLY 337 HA2 0.02 0.01 0.28 -0.51 4.01 3.81 2aaaA1 GLY 337 HA3 0.04 0.12 0.07 -0.51 4.01 3.73 2aaaA1 GLY 338 H 0.06 0.05 0.00 -0.55 8.43 7.99 2aaaA1 GLY 338 HA2 -0.02 0.15 0.61 -0.51 4.01 4.24 2aaaA1 GLY 338 HA3 -0.03 -0.02 0.39 -0.51 4.01 3.84 2aaaA1 LYS 339 H 0.02 0.10 0.10 -0.55 8.42 8.08 2aaaA1 LYS 339 HA 0.09 0.07 0.26 -0.75 4.32 3.99 2aaaA1 LYS 339 HB2 0.13 -0.11 -0.08 -0.04 1.87 1.76 2aaaA1 LYS 339 HB3 0.13 0.25 -0.40 -0.04 1.79 1.74 2aaaA1 LYS 339 HG2 0.01 -0.03 0.04 -0.04 1.46 1.44 2aaaA1 LYS 339 HG3 0.05 0.05 -0.02 -0.04 1.46 1.50 2aaaA1 LYS 339 HD2 0.07 0.02 0.05 -0.04 1.69 1.79 2aaaA1 LYS 339 HD3 0.05 -0.04 0.06 -0.04 1.68 1.72 2aaaA1 LYS 339 HE2 0.05 0.01 0.02 -0.04 2.99 3.03 2aaaA1 LYS 339 HE3 0.02 0.00 0.02 -0.04 2.99 2.99 2aaaA1 VAL 340 H 0.09 0.14 0.05 -0.55 8.24 7.96 2aaaA1 VAL 340 HA 0.07 -0.05 0.15 -0.75 4.13 3.55 2aaaA1 VAL 340 HB 0.05 -0.01 0.08 -0.04 2.12 2.20 2aaaA1 VAL 340 HG13 0.04 0.01 -0.13 -0.04 0.97 0.84 2aaaA1 VAL 340 HG23 0.01 0.03 -0.10 -0.04 0.95 0.86 2aaaA1 PRO 341 HA 0.02 0.08 0.24 -0.51 4.44 4.26 2aaaA1 PRO 341 HB2 -0.12 0.04 0.02 -0.04 2.28 2.18 2aaaA1 PRO 341 HB3 0.03 0.04 0.05 -0.04 2.02 2.09 2aaaA1 PRO 341 HG2 -0.50 -0.11 -0.30 -0.04 2.03 1.07 2aaaA1 PRO 341 HG3 -0.12 0.12 0.04 -0.04 2.03 2.03 2aaaA1 PRO 341 HD2 -0.09 0.05 0.14 -0.04 3.68 3.74 2aaaA1 PRO 341 HD3 0.02 0.15 0.27 -0.04 3.65 4.05 2aaaA1 TYR 342 H 0.08 0.49 -0.06 -0.55 8.29 8.25 2aaaA1 TYR 342 HA -0.03 -0.03 0.28 -0.75 4.56 4.02 2aaaA1 TYR 342 HB2 -0.01 0.28 -0.09 -0.04 3.06 3.20 2aaaA1 TYR 342 HB3 -0.03 -0.16 0.04 -0.04 2.98 2.78 2aaaA1 TYR 342 HD2 -0.02 0.10 -0.10 -0.04 7.15 7.09 2aaaA1 TYR 342 HE2 -0.01 0.03 -0.03 -0.04 6.85 6.79 2aaaA1 ASN 343 H 0.10 0.20 -0.60 -0.55 8.53 7.68 2aaaA1 ASN 343 HA 0.10 -0.03 0.37 -0.75 4.76 4.44 2aaaA1 ASN 343 HB2 0.19 0.02 0.01 -0.04 2.88 3.07 2aaaA1 ASN 343 HB3 0.12 0.42 -0.22 -0.04 2.79 3.08 2aaaA1 ASN 343 HD21 0.03 -0.17 -0.75 -0.04 7.03 6.10 2aaaA1 ASN 343 HD22 0.11 0.64 -0.17 -0.04 7.74 8.28 2aaaA1 ARG 344 H -0.01 0.40 -0.54 -0.55 8.46 7.76 2aaaA1 ARG 344 HA 0.12 0.27 0.99 -0.75 4.34 4.97 2aaaA1 ARG 344 HB2 -0.02 0.02 0.09 -0.04 1.90 1.95 2aaaA1 ARG 344 HB3 0.10 -0.08 0.08 -0.04 1.80 1.86 2aaaA1 ARG 344 HG2 0.14 0.07 -0.42 -0.04 1.67 1.42 2aaaA1 ARG 344 HG3 0.07 -0.01 -0.09 -0.04 1.67 1.60 2aaaA1 ARG 344 HD2 0.31 -0.03 -0.03 -0.04 3.22 3.43 2aaaA1 ARG 344 HD3 0.26 -0.07 -0.04 -0.04 3.22 3.33 2aaaA1 GLU 345 H -0.06 0.13 -0.30 -0.55 8.60 7.82 2aaaA1 GLU 345 HA -0.24 -0.00 0.44 -0.75 4.29 3.73 2aaaA1 GLU 345 HB2 -0.12 0.00 -0.03 -0.04 2.09 1.89 2aaaA1 GLU 345 HB3 -0.50 0.08 -0.01 -0.04 1.99 1.51 2aaaA1 GLU 345 HG2 -0.43 -0.01 0.05 -0.04 2.34 1.91 2aaaA1 GLU 345 HG3 -0.19 0.06 0.10 -0.04 2.34 2.27 2aaaA1 ALA 346 H -0.42 0.10 0.19 -0.55 8.40 7.72 2aaaA1 ALA 346 HA -0.63 0.23 0.57 -0.75 4.34 3.76 2aaaA1 ALA 346 HB3 -1.59 -0.01 0.08 -0.04 1.41 -0.14 2aaaA1 THR 347 H -0.30 0.64 0.36 -0.55 8.28 8.43 2aaaA1 THR 347 HA -0.13 0.05 0.39 -0.75 4.39 3.95 2aaaA1 THR 347 HB -0.23 0.22 0.11 -0.04 4.32 4.38 2aaaA1 THR 347 HG23 0.02 -0.04 -0.02 -0.04 1.22 1.14 2aaaA1 TRP 348 H -0.34 0.20 -0.11 -0.55 7.97 7.16 2aaaA1 TRP 348 HA -1.14 0.05 0.39 -0.75 4.62 3.17 2aaaA1 TRP 348 HB2 -0.20 0.19 0.18 -0.04 3.23 3.36 2aaaA1 TRP 348 HB3 -0.26 0.10 0.05 -0.04 3.23 3.08 2aaaA1 TRP 348 HD1 -0.11 0.02 -0.71 -0.04 7.22 6.38 2aaaA1 TRP 348 HE1 -0.06 0.44 -0.24 -0.04 10.20 10.30 2aaaA1 TRP 348 HE3 -0.11 0.03 -0.65 -0.04 7.59 6.81 2aaaA1 TRP 348 HZ2 -0.05 0.14 -0.25 -0.04 7.44 7.25 2aaaA1 TRP 348 HZ3 -0.02 -0.05 -0.41 -0.04 7.13 6.61 2aaaA1 TRP 348 HH2 -0.02 -0.00 -0.32 -0.04 7.19 6.81 2aaaA1 LEU 349 H -0.50 0.22 -0.50 -0.55 8.37 7.04 2aaaA1 LEU 349 HA 0.04 0.32 0.45 -0.75 4.35 4.41 2aaaA1 LEU 349 HB2 -0.26 0.08 0.04 -0.04 1.64 1.46 2aaaA1 LEU 349 HB3 -0.09 -0.00 0.07 -0.04 1.64 1.58 2aaaA1 LEU 349 HG -0.36 -0.14 -0.22 -0.04 1.64 0.87 2aaaA1 LEU 349 HD13 -0.19 -0.01 0.00 -0.04 0.93 0.69 2aaaA1 LEU 349 HD23 0.22 0.13 -0.32 -0.04 0.89 0.88 2aaaA1 SER 350 H -0.14 0.43 -0.27 -0.55 8.46 7.94 2aaaA1 SER 350 HA 0.04 0.09 0.54 -0.75 4.49 4.41 2aaaA1 SER 350 HB2 0.01 -0.05 0.13 -0.04 3.95 4.00 2aaaA1 SER 350 HB3 0.01 0.02 0.14 -0.04 3.93 4.05 2aaaA1 GLY 351 H -0.19 0.44 -0.30 -0.55 8.43 7.83 2aaaA1 GLY 351 HA2 -0.03 0.09 0.30 -0.51 4.01 3.85 2aaaA1 GLY 351 HA3 -0.01 0.05 0.33 -0.51 4.01 3.88 2aaaA1 TYR 352 H -0.40 0.07 -0.32 -0.55 8.29 7.09 2aaaA1 TYR 352 HA -0.49 -0.03 0.17 -0.75 4.56 3.46 2aaaA1 TYR 352 HB2 -0.09 0.20 -0.01 -0.04 3.06 3.12 2aaaA1 TYR 352 HB3 -0.30 -0.04 0.13 -0.04 2.98 2.73 2aaaA1 TYR 352 HD2 -0.76 0.03 -0.14 -0.04 7.15 6.23 2aaaA1 TYR 352 HE2 -0.76 0.03 -0.06 -0.04 6.85 6.02 2aaaA1 ASP 353 H 0.04 0.14 -0.22 -0.55 8.40 7.82 2aaaA1 ASP 353 HA 0.05 0.09 0.53 -0.75 4.63 4.54 2aaaA1 ASP 353 HB2 0.04 0.12 0.04 -0.04 2.71 2.87 2aaaA1 ASP 353 HB3 0.06 0.04 0.17 -0.04 2.70 2.93 2aaaA1 THR 354 H -0.04 0.27 0.26 -0.55 8.28 8.22 2aaaA1 THR 354 HA -1.04 0.11 0.53 -0.75 4.39 3.23 2aaaA1 THR 354 HB -0.55 0.05 0.14 -0.04 4.32 3.91 2aaaA1 THR 354 HG23 -0.06 0.06 0.05 -0.04 1.22 1.23 2aaaA1 SER 355 H -0.06 -0.00 -0.56 -0.55 8.46 7.29 2aaaA1 SER 355 HA -0.02 0.29 0.85 -0.75 4.49 4.86 2aaaA1 SER 355 HB2 -0.00 0.02 0.10 -0.04 3.95 4.03 2aaaA1 SER 355 HB3 -0.03 0.01 -0.11 -0.04 3.93 3.76 2aaaA1 ALA 356 H 0.03 0.32 -0.17 -0.55 8.40 8.03 2aaaA1 ALA 356 HA 0.08 0.04 0.40 -0.75 4.34 4.10 2aaaA1 ALA 356 HB3 0.19 -0.00 0.14 -0.04 1.41 1.70 2aaaA1 GLU 357 H 0.04 0.15 0.22 -0.55 8.60 8.46 2aaaA1 GLU 357 HA 0.05 0.15 0.45 -0.75 4.29 4.18 2aaaA1 GLU 357 HB2 -0.19 0.00 0.20 -0.04 2.09 2.06 2aaaA1 GLU 357 HB3 -0.02 0.03 -0.02 -0.04 1.99 1.93 2aaaA1 GLU 357 HG2 -0.08 0.03 0.09 -0.04 2.34 2.35 2aaaA1 GLU 357 HG3 -0.16 0.04 0.11 -0.04 2.34 2.29 2aaaA1 LEU 358 H 0.21 0.16 -0.07 -0.55 8.37 8.13 2aaaA1 LEU 358 HA 0.24 0.05 0.55 -0.75 4.35 4.43 2aaaA1 LEU 358 HB2 0.24 0.07 0.11 -0.04 1.64 2.01 2aaaA1 LEU 358 HB3 0.20 -0.04 0.05 -0.04 1.64 1.81 2aaaA1 LEU 358 HG 0.10 0.02 -0.03 -0.04 1.64 1.69 2aaaA1 LEU 358 HD13 0.11 -0.00 -0.09 -0.04 0.93 0.90 2aaaA1 LEU 358 HD23 0.14 0.04 0.01 -0.04 0.89 1.03 2aaaA1 TYR 359 H 0.29 0.21 -0.33 -0.55 8.29 7.91 2aaaA1 TYR 359 HA 0.10 -0.01 0.41 -0.75 4.56 4.30 2aaaA1 TYR 359 HB2 0.11 -0.08 0.04 -0.04 3.06 3.10 2aaaA1 TYR 359 HB3 0.08 0.24 0.03 -0.04 2.98 3.28 2aaaA1 TYR 359 HD2 0.02 -0.04 -0.24 -0.04 7.15 6.85 2aaaA1 TYR 359 HE2 -0.63 0.04 -0.11 -0.04 6.85 6.11 2aaaA1 THR 360 H 0.28 0.38 -0.16 -0.55 8.28 8.23 2aaaA1 THR 360 HA 0.16 0.08 0.43 -0.75 4.39 4.30 2aaaA1 THR 360 HB 0.18 0.17 0.13 -0.04 4.32 4.75 2aaaA1 THR 360 HG23 0.12 -0.01 -0.06 -0.04 1.22 1.22 2aaaA1 TRP 361 H 0.32 0.32 -0.12 -0.55 7.97 7.94 2aaaA1 TRP 361 HA 0.01 0.04 0.46 -0.75 4.62 4.38 2aaaA1 TRP 361 HB2 -0.00 0.06 0.15 -0.04 3.23 3.39 2aaaA1 TRP 361 HB3 0.01 0.03 0.13 -0.04 3.23 3.35 2aaaA1 TRP 361 HD1 -0.05 -0.00 -0.14 -0.04 7.22 6.99 2aaaA1 TRP 361 HE1 -0.11 0.15 0.07 -0.04 10.20 10.27 2aaaA1 TRP 361 HE3 -0.07 0.03 0.03 -0.04 7.59 7.54 2aaaA1 TRP 361 HZ2 -0.67 -0.01 -0.03 -0.04 7.44 6.69 2aaaA1 TRP 361 HZ3 -0.25 0.03 0.01 -0.04 7.13 6.88 2aaaA1 TRP 361 HH2 -0.98 0.08 0.00 -0.04 7.19 6.25 2aaaA1 ILE 362 H 0.10 0.38 -0.32 -0.55 8.25 7.86 2aaaA1 ILE 362 HA -0.34 0.01 0.42 -0.75 4.18 3.52 2aaaA1 ILE 362 HB -0.10 0.13 0.16 -0.04 1.89 2.03 2aaaA1 ILE 362 HG12 0.19 -0.05 -0.03 -0.04 1.49 1.55 2aaaA1 ILE 362 HG13 0.20 0.23 0.11 -0.04 1.21 1.70 2aaaA1 ILE 362 HG23 -0.08 0.04 -0.07 -0.04 0.93 0.77 2aaaA1 ILE 362 HD13 0.27 -0.05 -0.06 -0.04 0.88 0.99 2aaaA1 ALA 363 H -0.17 0.41 -0.02 -0.55 8.40 8.07 2aaaA1 ALA 363 HA -0.27 0.18 0.36 -0.75 4.34 3.85 2aaaA1 ALA 363 HB3 -0.10 0.03 0.21 -0.04 1.41 1.50 2aaaA1 THR 364 H -0.18 0.46 -0.17 -0.55 8.28 7.84 2aaaA1 THR 364 HA -0.19 0.03 0.41 -0.75 4.39 3.88 2aaaA1 THR 364 HB -0.29 0.06 0.13 -0.04 4.32 4.18 2aaaA1 THR 364 HG23 -0.27 -0.02 -0.07 -0.04 1.22 0.82 2aaaA1 THR 365 H -0.46 0.49 -0.11 -0.55 8.28 7.65 2aaaA1 THR 365 HA -0.41 -0.06 0.43 -0.75 4.39 3.59 2aaaA1 THR 365 HB -0.79 0.09 0.12 -0.04 4.32 3.70 2aaaA1 THR 365 HG23 -0.34 -0.01 -0.10 -0.04 1.22 0.73 2aaaA1 ASN 366 H -0.47 0.66 -0.15 -0.55 8.53 8.02 2aaaA1 ASN 366 HA -0.16 0.02 0.43 -0.75 4.76 4.29 2aaaA1 ASN 366 HB2 -0.37 0.21 0.15 -0.04 2.88 2.83 2aaaA1 ASN 366 HB3 -0.21 -0.01 -0.04 -0.04 2.79 2.50 2aaaA1 ASN 366 HD21 -0.81 -0.21 -0.27 -0.04 7.03 5.71 2aaaA1 ASN 366 HD22 -0.74 0.52 0.02 -0.04 7.74 7.50 2aaaA1 ALA 367 H -0.23 0.43 -0.24 -0.55 8.40 7.82 2aaaA1 ALA 367 HA -0.12 0.04 0.45 -0.75 4.34 3.96 2aaaA1 ALA 367 HB3 -0.15 0.04 0.13 -0.04 1.41 1.39 2aaaA1 ILE 368 H -0.23 0.51 -0.10 -0.55 8.25 7.87 2aaaA1 ILE 368 HA -0.19 -0.06 0.44 -0.75 4.18 3.62 2aaaA1 ILE 368 HB -0.28 0.19 0.13 -0.04 1.89 1.89 2aaaA1 ILE 368 HG12 -0.33 -0.10 0.00 -0.04 1.49 1.02 2aaaA1 ILE 368 HG13 -0.37 0.31 0.07 -0.04 1.21 1.17 2aaaA1 ILE 368 HG23 -0.21 -0.03 -0.18 -0.04 0.93 0.47 2aaaA1 ILE 368 HD13 -0.84 -0.04 -0.13 -0.04 0.88 -0.17 2aaaA1 ARG 369 H -0.12 0.54 -0.16 -0.55 8.46 8.18 2aaaA1 ARG 369 HA -0.02 -0.00 0.41 -0.75 4.34 3.97 2aaaA1 ARG 369 HB2 0.11 0.02 0.09 -0.04 1.90 2.07 2aaaA1 ARG 369 HB3 0.08 0.07 0.14 -0.04 1.80 2.05 2aaaA1 ARG 369 HG2 0.14 -0.03 -0.09 -0.04 1.67 1.65 2aaaA1 ARG 369 HG3 0.21 -0.07 0.08 -0.04 1.67 1.85 2aaaA1 ARG 369 HD2 0.26 0.25 0.12 -0.04 3.22 3.81 2aaaA1 ARG 369 HD3 0.29 -0.11 0.04 -0.04 3.22 3.40 2aaaA1 LYS 370 H -0.06 0.59 -0.10 -0.55 8.42 8.30 2aaaA1 LYS 370 HA -0.02 0.02 0.51 -0.75 4.32 4.08 2aaaA1 LYS 370 HB2 -0.07 0.05 0.19 -0.04 1.87 2.00 2aaaA1 LYS 370 HB3 -0.04 -0.08 0.09 -0.04 1.79 1.71 2aaaA1 LYS 370 HG2 -0.00 0.00 0.06 -0.04 1.46 1.48 2aaaA1 LYS 370 HG3 -0.02 0.23 0.15 -0.04 1.46 1.78 2aaaA1 LYS 370 HD2 -0.05 -0.09 0.01 -0.04 1.69 1.53 2aaaA1 LYS 370 HD3 -0.02 -0.04 0.03 -0.04 1.68 1.61 2aaaA1 LYS 370 HE2 -0.02 0.01 0.06 -0.04 2.99 3.00 2aaaA1 LYS 370 HE3 -0.08 -0.09 -0.05 -0.04 2.99 2.73 2aaaA1 LEU 371 H -0.11 0.47 -0.29 -0.55 8.37 7.89 2aaaA1 LEU 371 HA -0.09 -0.01 0.44 -0.75 4.35 3.94 2aaaA1 LEU 371 HB2 -0.11 0.02 0.10 -0.04 1.64 1.61 2aaaA1 LEU 371 HB3 -0.14 0.17 0.20 -0.04 1.64 1.83 2aaaA1 LEU 371 HG -0.12 -0.02 -0.24 -0.04 1.64 1.22 2aaaA1 LEU 371 HD13 -0.08 0.01 -0.01 -0.04 0.93 0.80 2aaaA1 LEU 371 HD23 -0.11 -0.04 -0.09 -0.04 0.89 0.61 2aaaA1 ALA 372 H -0.21 0.53 -0.11 -0.55 8.40 8.07 2aaaA1 ALA 372 HA -0.30 -0.02 0.43 -0.75 4.34 3.70 2aaaA1 ALA 372 HB3 -0.82 0.03 0.11 -0.04 1.41 0.69 2aaaA1 ILE 373 H -0.15 0.55 -0.12 -0.55 8.25 7.97 2aaaA1 ILE 373 HA 0.12 -0.05 0.44 -0.75 4.18 3.94 2aaaA1 ILE 373 HB 0.01 0.13 0.17 -0.04 1.89 2.15 2aaaA1 ILE 373 HG12 0.24 -0.14 0.04 -0.04 1.49 1.59 2aaaA1 ILE 373 HG13 0.22 0.07 0.08 -0.04 1.21 1.54 2aaaA1 ILE 373 HG23 0.04 -0.02 -0.11 -0.04 0.93 0.80 2aaaA1 ILE 373 HD13 0.09 0.01 -0.01 -0.04 0.88 0.92 2aaaA1 ALA 374 H -0.05 0.63 -0.09 -0.55 8.40 8.33 2aaaA1 ALA 374 HA -0.02 -0.03 0.43 -0.75 4.34 3.96 2aaaA1 ALA 374 HB3 -0.04 0.01 0.08 -0.04 1.41 1.41 2aaaA1 ALA 375 H -0.08 0.43 -0.42 -0.55 8.40 7.79 2aaaA1 ALA 375 HA -0.04 0.07 0.78 -0.75 4.34 4.40 2aaaA1 ALA 375 HB3 -0.08 -0.00 0.11 -0.04 1.41 1.40 2aaaA1 ASP 376 H -0.02 0.52 -0.15 -0.55 8.40 8.20 2aaaA1 ASP 376 HA 0.02 0.01 0.74 -0.75 4.63 4.64 2aaaA1 ASP 376 HB2 -0.01 0.13 -0.12 -0.04 2.71 2.67 2aaaA1 ASP 376 HB3 0.02 0.16 0.15 -0.04 2.70 2.99 2aaaA1 SER 377 H 0.03 0.18 0.07 -0.55 8.46 8.19 2aaaA1 SER 377 HA 0.04 0.23 0.50 -0.75 4.49 4.51 2aaaA1 SER 377 HB2 0.02 -0.07 0.10 -0.04 3.95 3.96 2aaaA1 SER 377 HB3 0.02 0.00 0.06 -0.04 3.93 3.97 2aaaA1 ALA 378 H 0.07 0.06 -0.32 -0.55 8.40 7.66 2aaaA1 ALA 378 HA 0.06 0.17 0.64 -0.75 4.34 4.46 2aaaA1 ALA 378 HB3 0.08 0.01 0.02 -0.04 1.41 1.48 2aaaA1 TYR 379 H 0.17 0.39 -0.28 -0.55 8.29 8.02 2aaaA1 TYR 379 HA 0.01 -0.10 0.41 -0.75 4.56 4.12 2aaaA1 TYR 379 HB2 -0.02 -0.04 0.12 -0.04 3.06 3.07 2aaaA1 TYR 379 HB3 -0.00 0.17 0.17 -0.04 2.98 3.27 2aaaA1 TYR 379 HD2 -0.03 -0.05 -0.12 -0.04 7.15 6.90 2aaaA1 TYR 379 HE2 -0.01 0.05 -0.04 -0.04 6.85 6.81 2aaaA1 ILE 380 H 0.12 0.18 -0.09 -0.55 8.25 7.91 2aaaA1 ILE 380 HA -0.38 0.17 0.20 -0.75 4.18 3.42 2aaaA1 ILE 380 HB 0.10 0.00 0.06 -0.04 1.89 2.01 2aaaA1 ILE 380 HG12 0.02 -0.05 -0.29 -0.04 1.49 1.13 2aaaA1 ILE 380 HG13 -0.03 -0.02 -0.11 -0.04 1.21 1.01 2aaaA1 ILE 380 HG23 0.01 -0.01 -0.12 -0.04 0.93 0.76 2aaaA1 ILE 380 HD13 0.02 0.07 -0.00 -0.04 0.88 0.93 2aaaA1 THR 381 H -0.01 0.02 -0.49 -0.55 8.28 7.25 2aaaA1 THR 381 HA -0.04 0.10 0.53 -0.75 4.39 4.23 2aaaA1 THR 381 HB -0.03 -0.05 0.09 -0.04 4.32 4.29 2aaaA1 THR 381 HG23 -0.01 0.00 -0.05 -0.04 1.22 1.12 2aaaA1 TYR 382 H 0.07 0.38 -0.35 -0.55 8.29 7.83 2aaaA1 TYR 382 HA -0.05 -0.07 0.48 -0.75 4.56 4.18 2aaaA1 TYR 382 HB2 -0.06 0.22 0.29 -0.04 3.06 3.47 2aaaA1 TYR 382 HB3 -0.14 0.07 0.18 -0.04 2.98 3.05 2aaaA1 TYR 382 HD2 -0.03 0.01 -0.38 -0.04 7.15 6.71 2aaaA1 TYR 382 HE2 -0.01 0.00 -0.05 -0.04 6.85 6.75 2aaaA1 ALA 383 H -0.47 0.05 0.20 -0.55 8.40 7.64 2aaaA1 ALA 383 HA -0.06 0.03 0.38 -0.75 4.34 3.94 2aaaA1 ALA 383 HB3 -0.15 0.00 0.07 -0.04 1.41 1.30 2aaaA1 ASN 384 H 0.02 0.04 0.20 -0.55 8.53 8.25 2aaaA1 ASN 384 HA 0.12 0.17 0.34 -0.75 4.76 4.64 2aaaA1 ASN 384 HB2 0.01 0.00 0.13 -0.04 2.88 2.98 2aaaA1 ASN 384 HB3 0.03 -0.08 -0.00 -0.04 2.79 2.69 2aaaA1 ASN 384 HD21 0.01 -0.01 -0.09 -0.04 7.03 6.90 2aaaA1 ASN 384 HD22 0.01 -0.06 -0.04 -0.04 7.74 7.61 2aaaA1 ASP 385 H 0.16 0.55 0.35 -0.55 8.40 8.92 2aaaA1 ASP 385 HA 0.10 0.09 0.78 -0.75 4.63 4.85 2aaaA1 ASP 385 HB2 0.14 0.10 -0.09 -0.04 2.71 2.82 2aaaA1 ASP 385 HB3 0.18 0.06 0.18 -0.04 2.70 3.08 2aaaA1 ALA 386 H 0.09 0.17 0.08 -0.55 8.40 8.20 2aaaA1 ALA 386 HA 0.16 0.06 0.71 -0.75 4.34 4.52 2aaaA1 ALA 386 HB3 0.19 -0.00 0.09 -0.04 1.41 1.65 2aaaA1 PHE 387 H 0.03 0.33 0.41 -0.55 8.34 8.56 2aaaA1 PHE 387 HA 0.15 0.14 0.75 -0.75 4.62 4.91 2aaaA1 PHE 387 HB2 0.11 -0.01 0.09 -0.04 3.15 3.30 2aaaA1 PHE 387 HB3 0.11 0.03 -0.06 -0.04 3.06 3.09 2aaaA1 PHE 387 HD2 0.13 0.03 -0.08 -0.04 7.28 7.32 2aaaA1 PHE 387 HE2 0.08 0.10 -0.38 -0.04 7.38 7.14 2aaaA1 PHE 387 HZ 0.08 -0.07 -0.24 -0.04 7.32 7.06 2aaaA1 TYR 388 H -0.30 0.47 0.28 -0.55 8.29 8.20 2aaaA1 TYR 388 HA -0.04 0.19 0.88 -0.75 4.56 4.83 2aaaA1 TYR 388 HB2 -0.07 0.18 -0.09 -0.04 3.06 3.04 2aaaA1 TYR 388 HB3 -0.55 -0.08 -0.00 -0.04 2.98 2.31 2aaaA1 TYR 388 HD2 -0.03 -0.01 -0.12 -0.04 7.15 6.95 2aaaA1 TYR 388 HE2 0.02 -0.05 -0.13 -0.04 6.85 6.66 2aaaA1 THR 389 H -0.84 0.34 0.24 -0.55 8.28 7.47 2aaaA1 THR 389 HA -0.38 0.25 0.75 -0.75 4.39 4.27 2aaaA1 THR 389 HB -0.25 0.09 0.19 -0.04 4.32 4.31 2aaaA1 THR 389 HG23 -0.12 -0.01 0.02 -0.04 1.22 1.07 2aaaA1 ASP 390 H -0.22 0.68 0.43 -0.55 8.40 8.74 2aaaA1 ASP 390 HA -0.18 0.17 0.62 -0.75 4.63 4.48 2aaaA1 ASP 390 HB2 -0.02 -0.04 0.22 -0.04 2.71 2.84 2aaaA1 ASP 390 HB3 -0.04 0.15 0.03 -0.04 2.70 2.80 2aaaA1 SER 391 H -0.05 0.19 0.16 -0.55 8.46 8.22 2aaaA1 SER 391 HA -0.07 0.06 0.49 -0.75 4.49 4.21 2aaaA1 SER 391 HB2 -0.03 -0.02 0.15 -0.04 3.95 4.01 2aaaA1 SER 391 HB3 -0.03 0.07 -0.16 -0.04 3.93 3.77 2aaaA1 ASN 392 H -0.01 -0.07 -0.26 -0.55 8.53 7.64 2aaaA1 ASN 392 HA -0.04 0.35 0.71 -0.75 4.76 5.02 2aaaA1 ASN 392 HB2 0.05 -0.01 -0.02 -0.04 2.88 2.86 2aaaA1 ASN 392 HB3 0.03 -0.15 0.16 -0.04 2.79 2.79 2aaaA1 ASN 392 HD21 -0.01 0.03 0.05 -0.04 7.03 7.05 2aaaA1 ASN 392 HD22 -0.02 0.09 0.16 -0.04 7.74 7.93 2aaaA1 THR 393 H -0.01 0.12 -0.07 -0.55 8.28 7.78 2aaaA1 THR 393 HA 0.11 0.41 0.95 -0.75 4.39 5.10 2aaaA1 THR 393 HB 0.25 -0.07 -0.14 -0.04 4.32 4.32 2aaaA1 THR 393 HG23 0.21 0.03 -0.14 -0.04 1.22 1.28 2aaaA1 ILE 394 H 0.14 0.62 0.28 -0.55 8.25 8.74 2aaaA1 ILE 394 HA 0.00 0.24 0.85 -0.75 4.18 4.52 2aaaA1 ILE 394 HB 0.06 0.00 -0.03 -0.04 1.89 1.88 2aaaA1 ILE 394 HG12 0.17 -0.01 -0.25 -0.04 1.49 1.36 2aaaA1 ILE 394 HG13 0.10 0.13 0.11 -0.04 1.21 1.51 2aaaA1 ILE 394 HG23 0.22 -0.02 -0.10 -0.04 0.93 1.00 2aaaA1 ILE 394 HD13 0.22 -0.02 -0.06 -0.04 0.88 0.99 2aaaA1 ALA 395 H -0.04 0.60 0.36 -0.55 8.40 8.78 2aaaA1 ALA 395 HA 0.03 0.40 1.11 -0.75 4.34 5.12 2aaaA1 ALA 395 HB3 -0.28 -0.03 -0.00 -0.04 1.41 1.06 2aaaA1 MET 396 H 0.12 0.82 0.47 -0.55 8.47 9.33 2aaaA1 MET 396 HA 0.21 0.16 1.08 -0.75 4.52 5.22 2aaaA1 MET 396 HB2 0.14 0.03 0.02 -0.04 2.15 2.30 2aaaA1 MET 396 HB3 0.14 0.05 -0.07 -0.04 2.03 2.12 2aaaA1 MET 396 HG2 0.15 -0.03 -0.18 -0.04 2.63 2.54 2aaaA1 MET 396 HG3 0.14 -0.12 -0.48 -0.04 2.56 2.05 2aaaA1 MET 396 HE3 0.05 0.03 -0.18 -0.04 2.10 1.96 2aaaA1 ALA 397 H 0.33 0.59 0.41 -0.55 8.40 9.18 2aaaA1 ALA 397 HA 0.18 0.32 1.03 -0.75 4.34 5.11 2aaaA1 ALA 397 HB3 -0.03 -0.02 0.02 -0.04 1.41 1.34 2aaaA1 LYS 398 H 0.03 0.42 0.25 -0.55 8.42 8.57 2aaaA1 LYS 398 HA -0.04 0.07 0.57 -0.75 4.32 4.17 2aaaA1 LYS 398 HB2 0.07 -0.08 -0.24 -0.04 1.87 1.58 2aaaA1 LYS 398 HB3 0.12 0.01 0.02 -0.04 1.79 1.89 2aaaA1 LYS 398 HG2 -0.34 -0.04 -0.17 -0.04 1.46 0.87 2aaaA1 LYS 398 HG3 0.02 0.22 -0.06 -0.04 1.46 1.60 2aaaA1 LYS 398 HD2 -0.08 -0.18 -0.16 -0.04 1.69 1.23 2aaaA1 LYS 398 HD3 -0.11 0.11 -0.11 -0.04 1.68 1.53 2aaaA1 LYS 398 HE2 -0.32 0.10 -0.14 -0.04 2.99 2.60 2aaaA1 LYS 398 HE3 -1.00 -0.07 -0.18 -0.04 2.99 1.70 2aaaA1 GLY 399 H -1.26 0.20 0.07 -0.55 8.43 6.89 2aaaA1 GLY 399 HA2 -0.15 0.04 0.30 -0.51 4.01 3.69 2aaaA1 GLY 399 HA3 -0.06 0.18 0.79 -0.51 4.01 4.41 2aaaA1 THR 400 H -0.10 0.11 -0.01 -0.55 8.28 7.73 2aaaA1 THR 400 HA -0.05 0.03 0.37 -0.75 4.39 3.99 2aaaA1 THR 400 HB -0.03 0.02 -0.02 -0.04 4.32 4.25 2aaaA1 THR 400 HG23 0.01 0.07 -0.06 -0.04 1.22 1.19 2aaaA1 SER 401 H -0.03 0.11 0.16 -0.55 8.46 8.15 2aaaA1 SER 401 HA -0.19 0.03 0.38 -0.75 4.49 3.95 2aaaA1 SER 401 HB2 -0.03 -0.01 0.13 -0.04 3.95 4.00 2aaaA1 SER 401 HB3 -0.08 0.06 0.11 -0.04 3.93 3.98 2aaaA1 GLY 402 H -0.24 0.16 0.19 -0.55 8.43 8.00 2aaaA1 GLY 402 HA2 0.06 -0.03 0.37 -0.51 4.01 3.89 2aaaA1 GLY 402 HA3 0.01 0.13 0.55 -0.51 4.01 4.20 2aaaA1 SER 403 H -0.09 0.37 -0.21 -0.55 8.46 7.98 2aaaA1 SER 403 HA 0.09 0.13 0.88 -0.75 4.49 4.83 2aaaA1 SER 403 HB2 -0.03 0.12 -0.12 -0.04 3.95 3.88 2aaaA1 SER 403 HB3 -0.02 -0.05 -0.06 -0.04 3.93 3.75 2aaaA1 GLN 404 H -0.21 -0.05 -0.08 -0.55 8.47 7.59 2aaaA1 GLN 404 HA -0.08 0.15 0.30 -0.75 4.36 3.97 2aaaA1 GLN 404 HB2 -0.16 -0.00 -0.17 -0.04 2.15 1.77 2aaaA1 GLN 404 HB3 -0.29 0.11 -0.25 -0.04 2.02 1.55 2aaaA1 GLN 404 HG2 -0.48 -0.03 -0.17 -0.04 2.40 1.67 2aaaA1 GLN 404 HG3 -0.42 0.09 -0.16 -0.04 2.39 1.86 2aaaA1 GLN 404 HE21 -0.61 0.01 -0.19 -0.04 6.97 6.14 2aaaA1 GLN 404 HE22 -0.57 0.44 -0.05 -0.04 7.69 7.47 2aaaA1 VAL 405 H 0.06 0.68 0.40 -0.55 8.24 8.83 2aaaA1 VAL 405 HA 0.05 0.20 0.94 -0.75 4.13 4.57 2aaaA1 VAL 405 HB 0.14 0.01 0.17 -0.04 2.12 2.41 2aaaA1 VAL 405 HG13 0.02 -0.02 -0.15 -0.04 0.97 0.77 2aaaA1 VAL 405 HG23 -0.17 0.00 0.07 -0.04 0.95 0.82 2aaaA1 ILE 406 H 0.11 0.71 0.36 -0.55 8.25 8.87 2aaaA1 ILE 406 HA 0.21 0.38 1.16 -0.75 4.18 5.17 2aaaA1 ILE 406 HB 0.18 -0.06 0.05 -0.04 1.89 2.01 2aaaA1 ILE 406 HG12 0.13 -0.09 -0.14 -0.04 1.49 1.35 2aaaA1 ILE 406 HG13 0.12 0.12 -0.31 -0.04 1.21 1.10 2aaaA1 ILE 406 HG23 0.33 -0.02 -0.21 -0.04 0.93 0.99 2aaaA1 ILE 406 HD13 0.30 0.03 -0.25 -0.04 0.88 0.92 2aaaA1 THR 407 H 0.19 0.68 0.38 -0.55 8.28 8.99 2aaaA1 THR 407 HA 0.14 0.19 1.08 -0.75 4.39 5.04 2aaaA1 THR 407 HB 0.13 -0.05 0.03 -0.04 4.32 4.39 2aaaA1 THR 407 HG23 0.16 -0.01 -0.19 -0.04 1.22 1.13 2aaaA1 VAL 408 H 0.15 0.76 0.39 -0.55 8.24 9.00 2aaaA1 VAL 408 HA 0.12 0.19 1.05 -0.75 4.13 4.73 2aaaA1 VAL 408 HB 0.10 -0.02 0.13 -0.04 2.12 2.29 2aaaA1 VAL 408 HG13 0.09 -0.01 -0.20 -0.04 0.97 0.81 2aaaA1 VAL 408 HG23 0.10 0.01 -0.22 -0.04 0.95 0.79 2aaaA1 LEU 409 H 0.17 0.78 0.36 -0.55 8.37 9.14 2aaaA1 LEU 409 HA 0.17 0.09 0.74 -0.75 4.35 4.60 2aaaA1 LEU 409 HB2 0.27 0.11 0.09 -0.04 1.64 2.07 2aaaA1 LEU 409 HB3 0.45 -0.00 -0.07 -0.04 1.64 1.97 2aaaA1 LEU 409 HG -0.00 0.08 -0.00 -0.04 1.64 1.68 2aaaA1 LEU 409 HD13 0.15 -0.02 -0.16 -0.04 0.93 0.86 2aaaA1 LEU 409 HD23 0.31 0.00 -0.13 -0.04 0.89 1.02 2aaaA1 SER 410 H 0.25 0.29 0.08 -0.55 8.46 8.53 2aaaA1 SER 410 HA 0.17 0.37 0.94 -0.75 4.49 5.21 2aaaA1 SER 410 HB2 0.14 0.03 -0.23 -0.04 3.95 3.85 2aaaA1 SER 410 HB3 0.13 0.09 -0.15 -0.04 3.93 3.97 2aaaA1 ASN 411 H 0.04 0.56 0.22 -0.55 8.53 8.80 2aaaA1 ASN 411 HA 0.24 0.24 0.96 -0.75 4.76 5.46 2aaaA1 ASN 411 HB2 -0.05 -0.00 0.11 -0.04 2.88 2.89 2aaaA1 ASN 411 HB3 -0.53 -0.02 -0.07 -0.04 2.79 2.13 2aaaA1 ASN 411 HD21 -0.12 0.14 0.09 -0.04 7.03 7.09 2aaaA1 ASN 411 HD22 -0.24 0.57 0.17 -0.04 7.74 8.20 2aaaA1 LYS 412 H 0.10 0.08 -0.24 -0.55 8.42 7.81 2aaaA1 LYS 412 HA 0.05 0.12 0.46 -0.75 4.32 4.19 2aaaA1 LYS 412 HB2 0.10 -0.05 0.06 -0.04 1.87 1.94 2aaaA1 LYS 412 HB3 0.07 0.01 0.02 -0.04 1.79 1.85 2aaaA1 LYS 412 HG2 0.05 0.03 0.03 -0.04 1.46 1.53 2aaaA1 LYS 412 HG3 0.08 -0.03 0.04 -0.04 1.46 1.51 2aaaA1 LYS 412 HD2 0.22 -0.02 -0.08 -0.04 1.69 1.78 2aaaA1 LYS 412 HD3 0.17 -0.03 -0.08 -0.04 1.68 1.71 2aaaA1 LYS 412 HE2 0.07 0.05 -0.10 -0.04 2.99 2.97 2aaaA1 LYS 412 HE3 0.04 0.06 -0.04 -0.04 2.99 3.02 2aaaA1 GLY 413 H 0.09 0.18 -0.26 -0.55 8.43 7.89 2aaaA1 GLY 413 HA2 0.07 0.01 0.19 -0.51 4.01 3.78 2aaaA1 GLY 413 HA3 0.06 0.14 0.60 -0.51 4.01 4.29 2aaaA1 SER 414 H 0.05 0.08 0.13 -0.55 8.46 8.17 2aaaA1 SER 414 HA 0.02 0.27 0.33 -0.75 4.49 4.36 2aaaA1 SER 414 HB2 0.04 -0.04 0.14 -0.04 3.95 4.05 2aaaA1 SER 414 HB3 0.03 0.10 -0.05 -0.04 3.93 3.97 2aaaA1 SER 415 H 0.04 0.03 -0.38 -0.55 8.46 7.61 2aaaA1 SER 415 HA 0.03 0.05 0.34 -0.75 4.49 4.15 2aaaA1 SER 415 HB2 0.02 -0.01 0.05 -0.04 3.95 3.97 2aaaA1 SER 415 HB3 0.03 -0.00 0.06 -0.04 3.93 3.98 2aaaA1 GLY 416 H 0.05 0.22 -0.51 -0.55 8.43 7.64 2aaaA1 GLY 416 HA2 0.08 -0.01 0.14 -0.51 4.01 3.71 2aaaA1 GLY 416 HA3 0.06 -0.19 0.15 -0.51 4.01 3.52 2aaaA1 SER 417 H 0.07 -0.10 0.01 -0.55 8.46 7.89 2aaaA1 SER 417 HA 0.07 -0.02 0.43 -0.75 4.49 4.22 2aaaA1 SER 417 HB2 0.05 -0.05 0.17 -0.04 3.95 4.07 2aaaA1 SER 417 HB3 0.06 0.60 0.77 -0.04 3.93 5.32 2aaaA1 SER 418 H 0.08 0.11 0.21 -0.55 8.46 8.31 2aaaA1 SER 418 HA 0.06 0.42 0.87 -0.75 4.49 5.09 2aaaA1 SER 418 HB2 0.06 -0.01 0.18 -0.04 3.95 4.14 2aaaA1 SER 418 HB3 0.04 0.06 0.07 -0.04 3.93 4.05 2aaaA1 TYR 419 H -0.07 0.65 0.42 -0.55 8.29 8.74 2aaaA1 TYR 419 HA 0.02 0.14 0.66 -0.75 4.56 4.62 2aaaA1 TYR 419 HB2 0.02 -0.04 0.07 -0.04 3.06 3.07 2aaaA1 TYR 419 HB3 0.02 0.07 -0.17 -0.04 2.98 2.86 2aaaA1 TYR 419 HD2 0.02 0.20 -0.36 -0.04 7.15 6.98 2aaaA1 TYR 419 HE2 0.03 -0.04 -0.18 -0.04 6.85 6.63 2aaaA1 THR 420 H 0.18 0.18 0.13 -0.55 8.28 8.22 2aaaA1 THR 420 HA -0.15 0.36 1.40 -0.75 4.39 5.25 2aaaA1 THR 420 HB -0.03 0.07 -0.29 -0.04 4.32 4.03 2aaaA1 THR 420 HG23 -0.00 -0.01 -0.19 -0.04 1.22 0.98 2aaaA1 LEU 421 H -0.13 0.89 0.33 -0.55 8.37 8.91 2aaaA1 LEU 421 HA 0.12 0.11 0.77 -0.75 4.35 4.60 2aaaA1 LEU 421 HB2 0.22 0.01 -0.07 -0.04 1.64 1.76 2aaaA1 LEU 421 HB3 -0.09 0.09 0.07 -0.04 1.64 1.66 2aaaA1 LEU 421 HG -0.10 -0.03 -0.45 -0.04 1.64 1.02 2aaaA1 LEU 421 HD13 -0.02 -0.00 -0.12 -0.04 0.93 0.76 2aaaA1 LEU 421 HD23 -0.04 0.00 -0.15 -0.04 0.89 0.66 2aaaA1 THR 422 H 0.00 0.22 0.02 -0.55 8.28 7.97 2aaaA1 THR 422 HA -0.01 0.25 0.78 -0.75 4.39 4.66 2aaaA1 THR 422 HB -0.00 -0.00 0.10 -0.04 4.32 4.37 2aaaA1 THR 422 HG23 0.01 -0.01 -0.23 -0.04 1.22 0.95 2aaaA1 LEU 423 H -0.03 0.56 0.07 -0.55 8.37 8.43 2aaaA1 LEU 423 HA -0.19 0.04 0.47 -0.75 4.35 3.91 2aaaA1 LEU 423 HB2 -0.01 0.04 -0.01 -0.04 1.64 1.62 2aaaA1 LEU 423 HB3 0.10 -0.04 0.05 -0.04 1.64 1.71 2aaaA1 LEU 423 HG 0.46 0.04 -0.22 -0.04 1.64 1.89 2aaaA1 LEU 423 HD13 -0.37 -0.03 -0.02 -0.04 0.93 0.48 2aaaA1 LEU 423 HD23 0.06 -0.00 -0.13 -0.04 0.89 0.77 2aaaA1 SER 424 H -0.03 0.23 0.23 -0.55 8.46 8.35 2aaaA1 SER 424 HA 0.07 0.09 0.73 -0.75 4.49 4.63 2aaaA1 SER 424 HB2 0.03 0.06 0.04 -0.04 3.95 4.04 2aaaA1 SER 424 HB3 0.11 0.05 0.02 -0.04 3.93 4.07 2aaaA1 GLY 425 H 0.06 0.17 0.11 -0.55 8.43 8.22 2aaaA1 GLY 425 HA2 0.03 0.04 0.31 -0.51 4.01 3.88 2aaaA1 GLY 425 HA3 0.23 0.25 0.62 -0.51 4.01 4.60 2aaaA1 SER 426 H -0.11 0.13 -0.18 -0.55 8.46 7.75 2aaaA1 SER 426 HA -0.82 0.16 0.30 -0.75 4.49 3.36 2aaaA1 SER 426 HB2 -0.04 0.07 -0.07 -0.04 3.95 3.86 2aaaA1 SER 426 HB3 -0.02 0.01 -0.10 -0.04 3.93 3.77 2aaaA1 GLY 427 H -0.12 0.07 -0.23 -0.55 8.43 7.61 2aaaA1 GLY 427 HA2 -0.09 0.00 0.25 -0.51 4.01 3.66 2aaaA1 GLY 427 HA3 -0.19 0.16 0.51 -0.51 4.01 3.98 2aaaA1 TYR 428 H 0.00 -0.05 -0.37 -0.55 8.29 7.32 2aaaA1 TYR 428 HA -0.04 0.19 0.80 -0.75 4.56 4.76 2aaaA1 TYR 428 HB2 -0.05 -0.07 -0.11 -0.04 3.06 2.79 2aaaA1 TYR 428 HB3 -0.03 0.06 -0.13 -0.04 2.98 2.83 2aaaA1 TYR 428 HD2 -0.04 -0.05 -0.09 -0.04 7.15 6.92 2aaaA1 TYR 428 HE2 -0.04 0.11 -0.23 -0.04 6.85 6.65 2aaaA1 THR 429 H 0.15 0.14 0.08 -0.55 8.28 8.10 2aaaA1 THR 429 HA 0.05 0.30 1.14 -0.75 4.39 5.12 2aaaA1 THR 429 HB 0.02 0.12 -0.05 -0.04 4.32 4.38 2aaaA1 THR 429 HG23 0.02 -0.00 -0.04 -0.04 1.22 1.15 2aaaA1 SER 430 H 0.02 0.11 0.08 -0.55 8.46 8.13 2aaaA1 SER 430 HA 0.01 0.25 0.26 -0.75 4.49 4.25 2aaaA1 SER 430 HB2 0.01 0.01 0.12 -0.04 3.95 4.06 2aaaA1 SER 430 HB3 0.01 -0.01 0.06 -0.04 3.93 3.94 2aaaA1 GLY 431 H -0.01 0.54 0.19 -0.55 8.43 8.60 2aaaA1 GLY 431 HA2 -0.02 0.02 0.35 -0.51 4.01 3.85 2aaaA1 GLY 431 HA3 -0.01 0.06 0.44 -0.51 4.01 3.99 2aaaA1 THR 432 H -0.03 0.47 -0.12 -0.55 8.28 8.04 2aaaA1 THR 432 HA -0.06 0.04 0.52 -0.75 4.39 4.13 2aaaA1 THR 432 HB -0.19 -0.10 -0.04 -0.04 4.32 3.94 2aaaA1 THR 432 HG23 -0.36 0.00 -0.10 -0.04 1.22 0.73 2aaaA1 LYS 433 H -0.10 0.13 0.24 -0.55 8.42 8.14 2aaaA1 LYS 433 HA -0.09 0.28 0.96 -0.75 4.32 4.71 2aaaA1 LYS 433 HB2 -0.07 -0.11 0.25 -0.04 1.87 1.91 2aaaA1 LYS 433 HB3 -0.07 0.04 0.05 -0.04 1.79 1.78 2aaaA1 LYS 433 HG2 -0.04 0.02 0.08 -0.04 1.46 1.48 2aaaA1 LYS 433 HG3 -0.04 -0.01 0.02 -0.04 1.46 1.39 2aaaA1 LYS 433 HD2 -0.04 0.03 -0.04 -0.04 1.69 1.59 2aaaA1 LYS 433 HD3 -0.05 0.04 -0.31 -0.04 1.68 1.31 2aaaA1 LYS 433 HE2 -0.03 0.10 0.01 -0.04 2.99 3.03 2aaaA1 LYS 433 HE3 -0.03 -0.03 -0.01 -0.04 2.99 2.88 2aaaA1 LEU 434 H -0.11 0.61 0.32 -0.55 8.37 8.63 2aaaA1 LEU 434 HA -0.14 0.17 0.78 -0.75 4.35 4.40 2aaaA1 LEU 434 HB2 -0.11 -0.02 -0.11 -0.04 1.64 1.36 2aaaA1 LEU 434 HB3 -0.12 0.00 -0.10 -0.04 1.64 1.38 2aaaA1 LEU 434 HG -0.31 -0.02 -0.41 -0.04 1.64 0.86 2aaaA1 LEU 434 HD13 -0.19 -0.01 -0.24 -0.04 0.93 0.44 2aaaA1 LEU 434 HD23 -0.69 0.02 -0.37 -0.04 0.89 -0.20 2aaaA1 ILE 435 H -0.08 0.53 0.23 -0.55 8.25 8.38 2aaaA1 ILE 435 HA -0.05 0.27 0.86 -0.75 4.18 4.50 2aaaA1 ILE 435 HB -0.07 -0.02 -0.01 -0.04 1.89 1.75 2aaaA1 ILE 435 HG12 -0.05 0.09 -0.18 -0.04 1.49 1.31 2aaaA1 ILE 435 HG13 -0.06 -0.17 -0.22 -0.04 1.21 0.72 2aaaA1 ILE 435 HG23 -0.05 0.02 -0.38 -0.04 0.93 0.47 2aaaA1 ILE 435 HD13 -0.05 0.02 -0.08 -0.04 0.88 0.73 2aaaA1 GLU 436 H -0.03 0.69 0.21 -0.55 8.60 8.92 2aaaA1 GLU 436 HA -0.02 0.31 0.63 -0.75 4.29 4.46 2aaaA1 GLU 436 HB2 -0.00 0.07 0.09 -0.04 2.09 2.21 2aaaA1 GLU 436 HB3 0.00 -0.14 0.27 -0.04 1.99 2.08 2aaaA1 GLU 436 HG2 0.05 0.00 0.02 -0.04 2.34 2.36 2aaaA1 GLU 436 HG3 0.04 0.11 0.05 -0.04 2.34 2.50 2aaaA1 ALA 437 H -0.12 0.65 0.38 -0.55 8.40 8.77 2aaaA1 ALA 437 HA -0.13 0.09 0.45 -0.75 4.34 4.01 2aaaA1 ALA 437 HB3 -0.28 0.03 0.06 -0.04 1.41 1.18 2aaaA1 TYR 438 H -0.06 0.03 -0.07 -0.55 8.29 7.65 2aaaA1 TYR 438 HA -0.12 0.19 0.53 -0.75 4.56 4.40 2aaaA1 TYR 438 HB2 0.06 -0.03 0.10 -0.04 3.06 3.15 2aaaA1 TYR 438 HB3 0.10 0.03 0.06 -0.04 2.98 3.13 2aaaA1 TYR 438 HD2 -0.23 -0.01 -0.07 -0.04 7.15 6.80 2aaaA1 TYR 438 HE2 -0.78 0.02 -0.10 -0.04 6.85 5.95 2aaaA1 THR 439 H 0.05 0.04 -0.20 -0.55 8.28 7.62 2aaaA1 THR 439 HA 0.06 0.12 0.52 -0.75 4.39 4.33 2aaaA1 THR 439 HB 0.07 -0.13 0.11 -0.04 4.32 4.33 2aaaA1 THR 439 HG23 0.03 -0.03 -0.02 -0.04 1.22 1.16 2aaaA1 CYS 440 H -0.01 0.09 -0.11 -0.55 8.50 7.93 2aaaA1 CYS 440 HA -0.03 0.04 0.21 -0.75 4.58 4.04 2aaaA1 CYS 440 HB2 -0.01 0.18 -0.32 -0.04 2.97 2.78 2aaaA1 CYS 440 HB3 -0.02 -0.02 0.15 -0.04 2.97 3.03 2aaaA1 THR 441 H -0.00 0.06 -0.12 -0.55 8.28 7.67 2aaaA1 THR 441 HA -0.01 0.13 0.45 -0.75 4.39 4.21 2aaaA1 THR 441 HB -0.00 -0.13 0.08 -0.04 4.32 4.22 2aaaA1 THR 441 HG23 -0.01 0.02 -0.17 -0.04 1.22 1.02 2aaaA1 SER 442 H -0.02 0.16 0.22 -0.55 8.46 8.27 2aaaA1 SER 442 HA -0.04 0.21 0.93 -0.75 4.49 4.83 2aaaA1 SER 442 HB2 -0.02 -0.05 0.16 -0.04 3.95 3.99 2aaaA1 SER 442 HB3 -0.03 0.03 0.05 -0.04 3.93 3.94 2aaaA1 VAL 443 H -0.05 0.64 0.32 -0.55 8.24 8.60 2aaaA1 VAL 443 HA -0.03 0.11 0.72 -0.75 4.13 4.18 2aaaA1 VAL 443 HB -0.02 0.03 0.12 -0.04 2.12 2.20 2aaaA1 VAL 443 HG13 -0.02 0.03 -0.27 -0.04 0.97 0.68 2aaaA1 VAL 443 HG23 -0.04 -0.01 -0.18 -0.04 0.95 0.68 2aaaA1 THR 444 H -0.03 0.19 0.17 -0.55 8.28 8.07 2aaaA1 THR 444 HA -0.06 0.32 0.93 -0.75 4.39 4.83 2aaaA1 THR 444 HB -0.02 -0.07 0.01 -0.04 4.32 4.19 2aaaA1 THR 444 HG23 -0.03 0.06 -0.08 -0.04 1.22 1.13 2aaaA1 VAL 445 H -0.06 0.37 0.12 -0.55 8.24 8.12 2aaaA1 VAL 445 HA -0.01 0.21 0.56 -0.75 4.13 4.13 2aaaA1 VAL 445 HB -0.02 -0.14 0.06 -0.04 2.12 1.98 2aaaA1 VAL 445 HG13 0.02 0.03 -0.54 -0.04 0.97 0.44 2aaaA1 VAL 445 HG23 -0.08 0.05 -0.16 -0.04 0.95 0.72 2aaaA1 ASP 446 H 0.00 0.63 0.29 -0.55 8.40 8.77 2aaaA1 ASP 446 HA 0.00 0.12 0.40 -0.75 4.63 4.40 2aaaA1 ASP 446 HB2 0.01 -0.17 0.22 -0.04 2.71 2.74 2aaaA1 ASP 446 HB3 0.01 -0.41 -0.08 -0.04 2.70 2.18 2aaaA1 SER 447 H 0.01 0.20 0.19 -0.55 8.46 8.31 2aaaA1 SER 447 HA 0.01 0.14 0.42 -0.75 4.49 4.30 2aaaA1 SER 447 HB2 0.01 0.05 0.06 -0.04 3.95 4.03 2aaaA1 SER 447 HB3 0.00 0.06 0.09 -0.04 3.93 4.05 2aaaA1 SER 448 H 0.01 -0.09 -0.20 -0.55 8.46 7.64 2aaaA1 SER 448 HA 0.01 0.20 0.68 -0.75 4.49 4.63 2aaaA1 SER 448 HB2 0.02 0.08 0.08 -0.04 3.95 4.08 2aaaA1 SER 448 HB3 0.01 -0.05 0.05 -0.04 3.93 3.91 2aaaA1 GLY 449 H 0.02 0.25 -0.46 -0.55 8.43 7.70 2aaaA1 GLY 449 HA2 0.03 0.07 0.12 -0.51 4.01 3.72 2aaaA1 GLY 449 HA3 0.02 0.17 0.64 -0.51 4.01 4.33 2aaaA1 ASP 450 H 0.02 -0.13 -0.09 -0.55 8.40 7.65 2aaaA1 ASP 450 HA 0.03 0.38 0.82 -0.75 4.63 5.11 2aaaA1 ASP 450 HB2 0.02 -0.14 -0.05 -0.04 2.71 2.50 2aaaA1 ASP 450 HB3 0.01 0.03 -0.28 -0.04 2.70 2.42 2aaaA1 ILE 451 H 0.04 0.64 0.20 -0.55 8.25 8.57 2aaaA1 ILE 451 HA 0.01 0.18 0.67 -0.75 4.18 4.29 2aaaA1 ILE 451 HB 0.06 -0.08 0.10 -0.04 1.89 1.94 2aaaA1 ILE 451 HG12 0.01 0.03 -0.21 -0.04 1.49 1.29 2aaaA1 ILE 451 HG13 0.07 0.01 -0.20 -0.04 1.21 1.05 2aaaA1 ILE 451 HG23 0.02 0.01 -0.35 -0.04 0.93 0.58 2aaaA1 ILE 451 HD13 0.14 0.00 -0.16 -0.04 0.88 0.81 2aaaA1 PRO 452 HA -0.00 0.08 0.56 -0.51 4.44 4.57 2aaaA1 PRO 452 HB2 -0.00 0.04 0.04 -0.04 2.28 2.31 2aaaA1 PRO 452 HB3 0.00 -0.02 0.01 -0.04 2.02 1.97 2aaaA1 PRO 452 HG2 -0.01 0.04 0.12 -0.04 2.03 2.14 2aaaA1 PRO 452 HG3 -0.00 -0.01 0.06 -0.04 2.03 2.04 2aaaA1 PRO 452 HD2 -0.01 0.09 0.10 -0.04 3.68 3.82 2aaaA1 PRO 452 HD3 -0.00 0.19 0.25 -0.04 3.65 4.05 2aaaA1 VAL 453 H -0.02 1.08 0.41 -0.55 8.24 9.16 2aaaA1 VAL 453 HA -0.01 0.17 0.69 -0.75 4.13 4.23 2aaaA1 VAL 453 HB -0.04 -0.08 0.10 -0.04 2.12 2.06 2aaaA1 VAL 453 HG13 0.00 0.01 -0.23 -0.04 0.97 0.70 2aaaA1 VAL 453 HG23 0.02 0.01 -0.16 -0.04 0.95 0.78 2aaaA1 PRO 454 HA -0.07 0.06 0.47 -0.51 4.44 4.39 2aaaA1 PRO 454 HB2 -0.02 0.02 -0.02 -0.04 2.28 2.23 2aaaA1 PRO 454 HB3 -0.02 0.03 0.03 -0.04 2.02 2.02 2aaaA1 PRO 454 HG2 0.00 -0.00 0.13 -0.04 2.03 2.12 2aaaA1 PRO 454 HG3 -0.00 0.04 0.04 -0.04 2.03 2.06 2aaaA1 PRO 454 HD2 -0.01 0.03 0.18 -0.04 3.68 3.85 2aaaA1 PRO 454 HD3 -0.01 0.29 0.18 -0.04 3.65 4.07 2aaaA1 MET 455 H -0.25 0.72 0.45 -0.55 8.47 8.84 2aaaA1 MET 455 HA -0.12 0.18 0.83 -0.75 4.52 4.67 2aaaA1 MET 455 HB2 -1.01 -0.05 0.05 -0.04 2.15 1.11 2aaaA1 MET 455 HB3 -0.30 -0.04 -0.11 -0.04 2.03 1.55 2aaaA1 MET 455 HG2 -0.42 0.11 -0.06 -0.04 2.63 2.22 2aaaA1 MET 455 HG3 -0.89 -0.08 -0.13 -0.04 2.56 1.42 2aaaA1 MET 455 HE3 0.05 -0.02 -0.21 -0.04 2.10 1.88 2aaaA1 ALA 456 H -0.02 0.35 0.16 -0.55 8.40 8.33 2aaaA1 ALA 456 HA 0.03 0.06 0.63 -0.75 4.34 4.31 2aaaA1 ALA 456 HB3 0.01 0.05 -0.13 -0.04 1.41 1.30 2aaaA1 SER 457 H 0.04 0.03 0.02 -0.55 8.46 8.01 2aaaA1 SER 457 HA 0.04 0.02 0.16 -0.75 4.49 3.96 2aaaA1 SER 457 HB2 -0.01 0.04 -0.02 -0.04 3.95 3.92 2aaaA1 SER 457 HB3 0.01 0.14 0.16 -0.04 3.93 4.19 2aaaA1 GLY 458 H 0.06 -0.03 -0.45 -0.55 8.43 7.46 2aaaA1 GLY 458 HA2 0.08 0.00 0.12 -0.51 4.01 3.71 2aaaA1 GLY 458 HA3 0.07 -0.15 0.26 -0.51 4.01 3.68 2aaaA1 LEU 459 H 0.01 0.51 -0.04 -0.55 8.37 8.30 2aaaA1 LEU 459 HA -0.09 0.13 0.68 -0.75 4.35 4.32 2aaaA1 LEU 459 HB2 -0.01 0.18 0.07 -0.04 1.64 1.83 2aaaA1 LEU 459 HB3 0.02 0.11 -0.05 -0.04 1.64 1.67 2aaaA1 LEU 459 HG -0.12 0.02 -0.00 -0.04 1.64 1.49 2aaaA1 LEU 459 HD13 -0.23 0.02 -0.02 -0.04 0.93 0.66 2aaaA1 LEU 459 HD23 -0.01 -0.02 -0.12 -0.04 0.89 0.70 2aaaA1 PRO 460 HA 0.13 0.17 0.61 -0.51 4.44 4.84 2aaaA1 PRO 460 HB2 0.27 -0.00 -0.10 -0.04 2.28 2.40 2aaaA1 PRO 460 HB3 0.20 0.04 0.09 -0.04 2.02 2.31 2aaaA1 PRO 460 HG2 0.53 0.05 -0.05 -0.04 2.03 2.51 2aaaA1 PRO 460 HG3 0.08 0.01 -0.08 -0.04 2.03 2.00 2aaaA1 PRO 460 HD2 -0.24 0.07 0.19 -0.04 3.68 3.66 2aaaA1 PRO 460 HD3 -0.14 0.20 0.24 -0.04 3.65 3.91 2aaaA1 ARG 461 H 0.17 0.75 0.41 -0.55 8.46 9.23 2aaaA1 ARG 461 HA 0.26 0.18 1.02 -0.75 4.34 5.04 2aaaA1 ARG 461 HB2 0.10 -0.06 0.03 -0.04 1.90 1.93 2aaaA1 ARG 461 HB3 0.10 -0.07 0.08 -0.04 1.80 1.87 2aaaA1 ARG 461 HG2 0.05 -0.06 -0.10 -0.04 1.67 1.53 2aaaA1 ARG 461 HG3 0.04 0.01 -0.08 -0.04 1.67 1.60 2aaaA1 ARG 461 HD2 0.08 0.15 -0.44 -0.04 3.22 2.97 2aaaA1 ARG 461 HD3 0.01 -0.00 0.05 -0.04 3.22 3.24 2aaaA1 VAL 462 H 0.13 0.06 0.20 -0.55 8.24 8.08 2aaaA1 VAL 462 HA 0.09 0.44 1.10 -0.75 4.13 5.00 2aaaA1 VAL 462 HB -0.17 -0.14 0.09 -0.04 2.12 1.86 2aaaA1 VAL 462 HG13 -0.03 0.03 -0.15 -0.04 0.97 0.78 2aaaA1 VAL 462 HG23 0.21 -0.01 -0.23 -0.04 0.95 0.88 2aaaA1 LEU 463 H 0.06 0.76 0.39 -0.55 8.37 9.02 2aaaA1 LEU 463 HA -0.03 0.31 1.21 -0.75 4.35 5.09 2aaaA1 LEU 463 HB2 0.06 -0.02 0.04 -0.04 1.64 1.68 2aaaA1 LEU 463 HB3 -0.02 -0.00 -0.13 -0.04 1.64 1.45 2aaaA1 LEU 463 HG 0.01 -0.01 -0.43 -0.04 1.64 1.17 2aaaA1 LEU 463 HD13 0.06 0.01 -0.21 -0.04 0.93 0.75 2aaaA1 LEU 463 HD23 -0.01 -0.00 -0.24 -0.04 0.89 0.59 2aaaA1 LEU 464 H -0.06 0.46 0.35 -0.55 8.37 8.57 2aaaA1 LEU 464 HA -0.00 0.33 0.90 -0.75 4.35 4.82 2aaaA1 LEU 464 HB2 -0.08 0.01 -0.06 -0.04 1.64 1.48 2aaaA1 LEU 464 HB3 -0.07 0.14 0.15 -0.04 1.64 1.82 2aaaA1 LEU 464 HG -0.11 -0.04 -0.05 -0.04 1.64 1.39 2aaaA1 LEU 464 HD13 -0.15 0.04 -0.04 -0.04 0.93 0.74 2aaaA1 LEU 464 HD23 -0.12 0.01 -0.19 -0.04 0.89 0.55 2aaaA1 PRO 465 HA -0.14 0.15 0.54 -0.51 4.44 4.47 2aaaA1 PRO 465 HB2 -0.03 -0.12 0.17 -0.04 2.28 2.26 2aaaA1 PRO 465 HB3 -0.04 0.05 0.20 -0.04 2.02 2.19 2aaaA1 PRO 465 HG2 0.06 0.15 0.20 -0.04 2.03 2.39 2aaaA1 PRO 465 HG3 0.10 0.02 0.03 -0.04 2.03 2.14 2aaaA1 PRO 465 HD2 -0.02 0.10 0.22 -0.04 3.68 3.94 2aaaA1 PRO 465 HD3 0.06 0.37 0.16 -0.04 3.65 4.20 2aaaA1 ALA 466 H -0.10 0.73 0.39 -0.55 8.40 8.88 2aaaA1 ALA 466 HA -0.07 0.07 0.26 -0.75 4.34 3.84 2aaaA1 ALA 466 HB3 -0.06 0.01 -0.10 -0.04 1.41 1.22 2aaaA1 SER 467 H -0.05 0.10 -0.20 -0.55 8.46 7.75 2aaaA1 SER 467 HA -0.04 0.08 0.38 -0.75 4.49 4.16 2aaaA1 SER 467 HB2 -0.04 -0.02 0.12 -0.04 3.95 3.97 2aaaA1 SER 467 HB3 -0.04 -0.01 0.01 -0.04 3.93 3.86 2aaaA1 VAL 468 H -0.05 0.20 -0.35 -0.55 8.24 7.49 2aaaA1 VAL 468 HA -0.05 0.13 0.54 -0.75 4.13 3.99 2aaaA1 VAL 468 HB -0.06 0.09 0.06 -0.04 2.12 2.17 2aaaA1 VAL 468 HG13 -0.08 0.01 -0.12 -0.04 0.97 0.74 2aaaA1 VAL 468 HG23 -0.04 -0.01 0.03 -0.04 0.95 0.89 2aaaA1 VAL 469 H -0.06 0.36 -0.15 -0.55 8.24 7.84 2aaaA1 VAL 469 HA -0.08 0.02 0.41 -0.75 4.13 3.74 2aaaA1 VAL 469 HB -0.07 0.06 0.08 -0.04 2.12 2.15 2aaaA1 VAL 469 HG13 -0.07 -0.02 -0.16 -0.04 0.97 0.67 2aaaA1 VAL 469 HG23 -0.09 0.03 -0.05 -0.04 0.95 0.80 2aaaA1 ASP 470 H -0.05 0.62 -0.22 -0.55 8.40 8.21 2aaaA1 ASP 470 HA -0.04 0.01 0.41 -0.75 4.63 4.26 2aaaA1 ASP 470 HB2 -0.04 0.05 0.07 -0.04 2.71 2.75 2aaaA1 ASP 470 HB3 -0.03 -0.04 -0.04 -0.04 2.70 2.55 2aaaA1 SER 471 H -0.05 0.29 -0.67 -0.55 8.46 7.49 2aaaA1 SER 471 HA -0.03 0.06 0.62 -0.75 4.49 4.39 2aaaA1 SER 471 HB2 -0.03 -0.08 0.13 -0.04 3.95 3.92 2aaaA1 SER 471 HB3 -0.04 0.12 0.14 -0.04 3.93 4.11 2aaaA1 SER 472 H -0.05 0.29 -0.37 -0.55 8.46 7.78 2aaaA1 SER 472 HA -0.05 0.15 0.68 -0.75 4.49 4.53 2aaaA1 SER 472 HB2 -0.07 -0.07 0.15 -0.04 3.95 3.92 2aaaA1 SER 472 HB3 -0.07 0.10 0.03 -0.04 3.93 3.95 2aaaA1 SER 473 H -0.06 0.16 0.05 -0.55 8.46 8.06 2aaaA1 SER 473 HA -0.04 0.20 0.68 -0.75 4.49 4.56 2aaaA1 SER 473 HB2 -0.04 0.10 -0.12 -0.04 3.95 3.85 2aaaA1 SER 473 HB3 -0.04 0.03 0.08 -0.04 3.93 3.96 2aaaA1 LEU 474 H -0.07 0.19 0.03 -0.55 8.37 7.98 2aaaA1 LEU 474 HA -0.09 0.13 0.50 -0.75 4.35 4.13 2aaaA1 LEU 474 HB2 -0.10 -0.04 0.14 -0.04 1.64 1.60 2aaaA1 LEU 474 HB3 -0.12 0.07 0.01 -0.04 1.64 1.56 2aaaA1 LEU 474 HG -0.18 -0.02 0.01 -0.04 1.64 1.40 2aaaA1 LEU 474 HD13 -0.18 0.01 0.01 -0.04 0.93 0.73 2aaaA1 LEU 474 HD23 -0.12 0.00 -0.06 -0.04 0.89 0.66 2aaaA1 CYS 475 H -0.06 0.11 -0.29 -0.55 8.50 7.72 2aaaA1 CYS 475 HA -0.04 0.40 1.08 -0.75 4.58 5.26 2aaaA1 CYS 475 HB2 -0.05 -0.01 -0.07 -0.04 2.97 2.80 2aaaA1 CYS 475 HB3 -0.04 0.05 0.09 -0.04 2.97 3.03 2aaaA1 GLY 476 H -0.04 0.33 -0.49 -0.55 8.43 7.69 2aaaA1 GLY 476 HA2 -0.02 0.06 0.12 -0.51 4.01 3.66 2aaaA1 GLY 476 HA3 -0.02 0.11 0.25 -0.51 4.01 3.84