============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 74 rings ring int. center anis. iso. TYR 4 0.840 3.389 69.950 35.450 -99.200 -91.000 PHE 11 1.000 11.259 77.758 21.442 -99.200 -91.000 TYR 22 0.840 6.987 77.344 24.197 -99.200 -91.000 TRP 44 1.040 31.318 65.352 23.842 -99.200 -91.000 TRP6 44 1.020 32.249 65.074 25.975 -99.200 -91.000 TRP 53 1.040 22.917 80.921 36.210 -99.200 -91.000 TRP6 53 1.020 24.617 79.939 37.510 -99.200 -91.000 TYR 60 0.840 30.909 69.471 27.691 -99.200 -91.000 TRP 73 1.040 17.303 72.797 27.627 -99.200 -91.000 TRP6 73 1.020 15.915 71.272 26.497 -99.200 -91.000 TYR 75 0.840 7.382 74.921 32.034 -99.200 -91.000 TRP 102 1.040 -9.212 36.185 40.251 -99.200 -91.000 TRP6 102 1.020 -11.524 36.417 39.827 -99.200 -91.000 HIS 106 0.900 -8.632 39.707 42.615 -99.200 -91.000 PHE 111 1.000 -9.880 47.011 36.397 -99.200 -91.000 TYR 117 0.840 -15.572 56.590 43.657 -99.200 -91.000 HIS 120 0.900 -20.305 59.124 40.802 -99.200 -91.000 TYR 121 0.840 -14.915 61.143 40.338 -99.200 -91.000 TYR 124 0.840 -20.678 55.914 30.911 -99.200 -91.000 TRP 126 1.040 -29.147 53.871 38.008 -99.200 -91.000 TRP6 126 1.020 -29.824 54.776 40.070 -99.200 -91.000 HIS 131 0.900 -27.643 43.176 47.954 -99.200 -91.000 TYR 134 0.840 -20.895 54.992 51.006 -99.200 -91.000 TRP 148 1.040 -11.613 38.648 33.107 -99.200 -91.000 TRP6 148 1.020 -11.823 36.917 34.695 -99.200 -91.000 TYR 161 0.840 -35.495 57.312 33.807 -99.200 -91.000 PHE 174 1.000 -7.106 41.974 30.024 -99.200 -91.000 TYR 176 0.840 -1.249 39.444 28.484 -99.200 -91.000 PHE 183 1.000 18.835 38.887 32.225 -99.200 -91.000 HIS 185 0.900 21.401 36.890 37.005 -99.200 -91.000 TRP 202 1.040 57.323 32.015 16.292 -99.200 -91.000 TRP6 202 1.020 58.233 33.681 17.700 -99.200 -91.000 TYR 211 0.840 51.746 44.030 4.752 -99.200 -91.000 TYR 217 0.840 36.146 33.481 15.980 -99.200 -91.000 TRP 223 1.040 19.372 29.634 22.356 -99.200 -91.000 TRP6 223 1.020 17.288 30.572 22.987 -99.200 -91.000 TYR 229 0.840 3.477 29.829 36.969 -99.200 -91.000 PHE 241 1.000 14.934 40.352 24.175 -99.200 -91.000 TRP 243 1.040 19.143 35.573 27.377 -99.200 -91.000 TRP6 243 1.020 16.887 34.964 27.437 -99.200 -91.000 TRP 261 1.040 9.608 34.374 27.098 -99.200 -91.000 TRP6 261 1.020 11.421 35.707 26.428 -99.200 -91.000 TYR 294 0.840 39.312 31.599 26.343 -99.200 -91.000 TYR 300 0.840 21.120 33.320 33.631 -99.200 -91.000 TYR 302 0.840 13.401 33.339 31.665 -99.200 -91.000 PHE 304 1.000 13.939 38.568 29.725 -99.200 -91.000 TYR 310 0.840 -6.326 47.291 31.323 -99.200 -91.000 PHE 317 1.000 -29.625 55.886 32.969 -99.200 -91.000 TRP 320 1.040 -31.880 66.833 33.093 -99.200 -91.000 TRP6 320 1.020 -32.328 67.721 35.225 -99.200 -91.000 TRP 325 1.040 -20.660 63.136 24.269 -99.200 -91.000 TRP6 325 1.020 -18.760 61.818 23.814 -99.200 -91.000 TYR 326 0.840 -18.540 67.314 21.711 -99.200 -91.000 HIS 328 0.900 -21.825 69.050 29.342 -99.200 -91.000 TRP 335 1.040 -21.840 58.322 25.554 -99.200 -91.000 TRP6 335 1.020 -23.164 59.523 24.031 -99.200 -91.000 HIS 337 0.900 -15.118 57.109 24.875 -99.200 -91.000 PHE 339 1.000 -12.143 56.938 28.236 -99.200 -91.000 TYR 344 0.840 -2.287 58.708 20.371 -99.200 -91.000 TYR 353 0.840 -4.687 64.387 21.762 -99.200 -91.000 TRP 355 1.040 -5.638 65.905 32.605 -99.200 -91.000 TRP6 355 1.020 -7.316 66.130 34.249 -99.200 -91.000 TYR 359 0.840 -6.938 74.484 30.813 -99.200 -91.000 TRP 366 1.040 -13.572 61.970 21.101 -99.200 -91.000 TRP6 366 1.020 -11.730 63.312 20.448 -99.200 -91.000 TRP 367 1.040 -15.378 60.754 27.484 -99.200 -91.000 TRP6 367 1.020 -17.585 60.309 28.184 -99.200 -91.000 TRP 369 1.040 -11.086 64.318 29.783 -99.200 -91.000 TRP6 369 1.020 -11.477 62.612 31.349 -99.200 -91.000 TRP 371 1.040 -19.416 69.234 33.590 -99.200 -91.000 TRP6 371 1.020 -19.717 67.101 34.534 -99.200 -91.000 PHE 400 1.000 20.091 31.742 28.656 -99.200 -91.000 PHE 406 1.000 33.813 32.672 25.155 -99.200 -91.000 PHE 436 1.000 36.520 27.328 18.901 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1preA1 GLU 2 HA -0.06 -0.05 0.19 -0.75 4.29 3.62 1preA1 GLU 2 HB2 -0.06 -0.03 -0.04 -0.04 2.09 1.91 1preA1 GLU 2 HB3 -0.05 0.05 -0.02 -0.04 1.99 1.93 1preA1 GLU 2 HG2 -0.02 0.00 0.01 -0.04 2.34 2.29 1preA1 GLU 2 HG3 -0.03 -0.03 0.03 -0.04 2.34 2.27 1preA1 PRO 3 HA -0.18 0.07 0.50 -0.51 4.44 4.33 1preA1 PRO 3 HB2 -0.54 -0.01 -0.09 -0.04 2.28 1.60 1preA1 PRO 3 HB3 -0.14 0.04 0.05 -0.04 2.02 1.92 1preA1 PRO 3 HG2 -0.04 -0.03 0.06 -0.04 2.03 1.97 1preA1 PRO 3 HG3 -0.05 0.04 0.05 -0.04 2.03 2.03 1preA1 PRO 3 HD2 -0.08 0.08 0.14 -0.04 3.68 3.77 1preA1 PRO 3 HD3 -0.06 0.12 0.15 -0.04 3.65 3.82 1preA1 VAL 4 H -0.24 0.15 0.17 -0.55 8.24 7.77 1preA1 VAL 4 HA -0.50 0.18 0.71 -0.75 4.13 3.77 1preA1 VAL 4 HB -0.24 -0.01 0.07 -0.04 2.12 1.90 1preA1 VAL 4 HG13 -0.57 -0.02 -0.24 -0.04 0.97 0.10 1preA1 VAL 4 HG23 -0.40 0.02 -0.05 -0.04 0.95 0.47 1preA1 TYR 5 H 0.41 0.21 0.05 -0.55 8.29 8.41 1preA1 TYR 5 HA 0.06 0.30 0.98 -0.75 4.56 5.15 1preA1 TYR 5 HB2 0.20 0.02 0.17 -0.04 3.06 3.41 1preA1 TYR 5 HB3 0.09 -0.08 0.01 -0.04 2.98 2.96 1preA1 TYR 5 HD2 0.08 0.10 -0.04 -0.04 7.15 7.26 1preA1 TYR 5 HE2 0.06 -0.02 -0.04 -0.04 6.85 6.81 1preA1 PRO 6 HA 0.06 0.05 0.31 -0.51 4.44 4.35 1preA1 PRO 6 HB2 -0.01 0.08 -0.06 -0.04 2.28 2.25 1preA1 PRO 6 HB3 -0.06 0.02 0.06 -0.04 2.02 1.99 1preA1 PRO 6 HG2 0.02 0.06 0.04 -0.04 2.03 2.11 1preA1 PRO 6 HG3 -0.02 0.04 0.06 -0.04 2.03 2.08 1preA1 PRO 6 HD2 0.17 0.11 0.22 -0.04 3.68 4.14 1preA1 PRO 6 HD3 0.06 0.30 0.08 -0.04 3.65 4.05 1preA1 ASP 7 H 0.12 0.07 -0.43 -0.55 8.40 7.61 1preA1 ASP 7 HA 0.04 0.15 0.59 -0.75 4.63 4.66 1preA1 ASP 7 HB2 0.02 0.02 0.10 -0.04 2.71 2.81 1preA1 ASP 7 HB3 0.01 -0.01 0.02 -0.04 2.70 2.68 1preA1 GLN 8 H 0.18 0.55 -0.09 -0.55 8.47 8.57 1preA1 GLN 8 HA 0.05 0.22 0.95 -0.75 4.36 4.83 1preA1 GLN 8 HB2 -0.20 0.01 0.12 -0.04 2.15 2.04 1preA1 GLN 8 HB3 -0.15 -0.05 0.17 -0.04 2.02 1.95 1preA1 GLN 8 HG2 0.04 0.06 -0.15 -0.04 2.40 2.31 1preA1 GLN 8 HG3 0.15 -0.07 -0.02 -0.04 2.39 2.40 1preA1 GLN 8 HE21 0.21 0.34 0.12 -0.04 6.97 7.60 1preA1 GLN 8 HE22 0.34 -0.08 0.04 -0.04 7.69 7.95 1preA1 LEU 9 H 0.17 0.07 -0.20 -0.55 8.37 7.86 1preA1 LEU 9 HA 0.32 0.09 0.44 -0.75 4.35 4.45 1preA1 LEU 9 HB2 0.07 0.10 -0.01 -0.04 1.64 1.76 1preA1 LEU 9 HB3 0.21 -0.04 -0.01 -0.04 1.64 1.75 1preA1 LEU 9 HG 0.18 -0.07 -0.05 -0.04 1.64 1.66 1preA1 LEU 9 HD13 -0.23 0.01 -0.05 -0.04 0.93 0.62 1preA1 LEU 9 HD23 0.12 -0.00 -0.13 -0.04 0.89 0.84 1preA1 ARG 10 H 0.26 0.58 0.35 -0.55 8.46 9.10 1preA1 ARG 10 HA -0.02 0.11 0.47 -0.75 4.34 4.13 1preA1 ARG 10 HB2 -0.21 0.17 -0.32 -0.04 1.90 1.50 1preA1 ARG 10 HB3 -0.66 -0.14 -0.10 -0.04 1.80 0.86 1preA1 ARG 10 HG2 -0.46 -0.09 -0.03 -0.04 1.67 1.05 1preA1 ARG 10 HG3 -0.33 -0.07 0.13 -0.04 1.67 1.37 1preA1 ARG 10 HD2 -0.02 -0.06 -0.03 -0.04 3.22 3.08 1preA1 ARG 10 HD3 -0.08 -0.08 0.03 -0.04 3.22 3.05 1preA1 LEU 11 H -0.44 0.22 0.16 -0.55 8.37 7.76 1preA1 LEU 11 HA -0.46 0.31 1.27 -0.75 4.35 4.71 1preA1 LEU 11 HB2 -1.35 0.00 -0.03 -0.04 1.64 0.22 1preA1 LEU 11 HB3 -0.58 -0.03 0.10 -0.04 1.64 1.09 1preA1 LEU 11 HG -0.57 0.12 -0.13 -0.04 1.64 1.02 1preA1 LEU 11 HD13 -1.86 -0.01 -0.26 -0.04 0.93 -1.24 1preA1 LEU 11 HD23 -0.43 -0.02 -0.12 -0.04 0.89 0.28 1preA1 PHE 12 H -0.04 0.55 0.35 -0.55 8.34 8.64 1preA1 PHE 12 HA -0.13 0.26 1.02 -0.75 4.62 5.01 1preA1 PHE 12 HB2 -0.07 0.09 0.07 -0.04 3.15 3.19 1preA1 PHE 12 HB3 -0.06 -0.01 0.05 -0.04 3.06 2.99 1preA1 PHE 12 HD2 -0.08 0.07 -0.08 -0.04 7.28 7.14 1preA1 PHE 12 HE2 -0.28 0.07 -0.15 -0.04 7.38 6.98 1preA1 PHE 12 HZ -0.92 0.13 -0.18 -0.04 7.32 6.31 1preA1 SER 13 H 0.07 0.18 0.06 -0.55 8.46 8.23 1preA1 SER 13 HA -0.02 0.21 0.96 -0.75 4.49 4.89 1preA1 SER 13 HB2 -0.03 0.03 0.21 -0.04 3.95 4.12 1preA1 SER 13 HB3 -0.07 0.01 -0.08 -0.04 3.93 3.76 1preA1 LEU 14 H 0.05 0.23 -0.16 -0.55 8.37 7.95 1preA1 LEU 14 HA 0.02 0.24 1.09 -0.75 4.35 4.94 1preA1 LEU 14 HB2 -0.00 0.15 0.01 -0.04 1.64 1.76 1preA1 LEU 14 HB3 0.00 -0.02 0.11 -0.04 1.64 1.69 1preA1 LEU 14 HG 0.10 -0.22 -0.16 -0.04 1.64 1.32 1preA1 LEU 14 HD13 -0.09 0.02 -0.33 -0.04 0.93 0.49 1preA1 LEU 14 HD23 0.05 0.03 -0.10 -0.04 0.89 0.82 1preA1 GLY 15 H 0.01 0.28 -0.11 -0.55 8.43 8.05 1preA1 GLY 15 HA2 0.00 -0.00 0.35 -0.51 4.01 3.85 1preA1 GLY 15 HA3 0.00 0.18 0.69 -0.51 4.01 4.37 1preA1 GLN 16 H 0.00 0.13 0.12 -0.55 8.47 8.18 1preA1 GLN 16 HA 0.01 0.22 0.63 -0.75 4.36 4.48 1preA1 GLN 16 HB2 0.00 -0.04 0.10 -0.04 2.15 2.17 1preA1 GLN 16 HB3 0.01 0.01 0.18 -0.04 2.02 2.17 1preA1 GLN 16 HG2 0.02 0.01 -0.19 -0.04 2.40 2.19 1preA1 GLN 16 HG3 0.01 0.07 0.08 -0.04 2.39 2.52 1preA1 GLN 16 HE21 -0.01 0.03 0.01 -0.04 6.97 6.96 1preA1 GLN 16 HE22 0.01 -0.03 0.04 -0.04 7.69 7.66 1preA1 GLY 17 H 0.03 0.22 0.14 -0.55 8.43 8.27 1preA1 GLY 17 HA2 0.05 0.01 0.25 -0.51 4.01 3.81 1preA1 GLY 17 HA3 0.03 0.06 0.52 -0.51 4.01 4.11 1preA1 VAL 18 H 0.01 0.21 -0.54 -0.55 8.24 7.37 1preA1 VAL 18 HA -0.01 0.11 0.67 -0.75 4.13 4.14 1preA1 VAL 18 HB -0.01 0.03 -0.18 -0.04 2.12 1.92 1preA1 VAL 18 HG13 -0.04 0.01 -0.16 -0.04 0.97 0.74 1preA1 VAL 18 HG23 -0.00 -0.01 -0.29 -0.04 0.95 0.61 1preA1 CYS 19 H -0.06 0.20 0.04 -0.55 8.50 8.13 1preA1 CYS 19 HA -0.25 0.03 0.48 -0.75 4.58 4.08 1preA1 CYS 19 HB2 -0.06 0.13 -0.10 -0.04 2.97 2.90 1preA1 CYS 19 HB3 -0.15 0.02 -0.27 -0.04 2.97 2.53 1preA1 GLY 20 H -2.87 0.07 -0.04 -0.55 8.43 5.05 1preA1 GLY 20 HA2 -0.37 0.11 0.49 -0.51 4.01 3.73 1preA1 GLY 20 HA3 -0.74 0.04 0.26 -0.51 4.01 3.05 1preA1 ASP 21 H -0.05 0.09 0.10 -0.55 8.40 7.99 1preA1 ASP 21 HA -0.05 0.02 0.46 -0.75 4.63 4.31 1preA1 ASP 21 HB2 -0.02 0.00 0.13 -0.04 2.71 2.78 1preA1 ASP 21 HB3 0.00 0.01 0.11 -0.04 2.70 2.78 1preA1 LYS 22 H -0.06 0.16 0.20 -0.55 8.42 8.17 1preA1 LYS 22 HA -0.11 -0.00 0.33 -0.75 4.32 3.78 1preA1 LYS 22 HB2 -0.18 0.29 0.08 -0.04 1.87 2.02 1preA1 LYS 22 HB3 -0.22 -0.06 0.22 -0.04 1.79 1.69 1preA1 LYS 22 HG2 -0.08 0.00 0.03 -0.04 1.46 1.37 1preA1 LYS 22 HG3 -0.06 -0.10 -0.22 -0.04 1.46 1.04 1preA1 LYS 22 HD2 -0.06 0.03 -0.05 -0.04 1.69 1.57 1preA1 LYS 22 HD3 -0.08 0.01 0.00 -0.04 1.68 1.57 1preA1 LYS 22 HE2 -0.04 0.01 -0.02 -0.04 2.99 2.91 1preA1 LYS 22 HE3 -0.04 -0.01 -0.02 -0.04 2.99 2.88 1preA1 TYR 23 H -0.00 0.30 -0.10 -0.55 8.29 7.94 1preA1 TYR 23 HA 0.04 0.18 0.77 -0.75 4.56 4.79 1preA1 TYR 23 HB2 -0.21 0.22 -0.24 -0.04 3.06 2.79 1preA1 TYR 23 HB3 0.09 -0.09 -0.25 -0.04 2.98 2.68 1preA1 TYR 23 HD2 0.08 -0.04 -0.66 -0.04 7.15 6.49 1preA1 TYR 23 HE2 0.11 0.08 -0.14 -0.04 6.85 6.85 1preA1 ARG 24 H 0.27 0.67 0.26 -0.55 8.46 9.10 1preA1 ARG 24 HA 0.09 0.13 0.72 -0.75 4.34 4.51 1preA1 ARG 24 HB2 0.08 0.03 0.02 -0.04 1.90 1.98 1preA1 ARG 24 HB3 0.07 -0.03 -0.24 -0.04 1.80 1.56 1preA1 ARG 24 HG2 0.15 0.11 -0.22 -0.04 1.67 1.67 1preA1 ARG 24 HG3 0.19 -0.12 -0.06 -0.04 1.67 1.64 1preA1 ARG 24 HD2 0.08 0.02 -0.10 -0.04 3.22 3.18 1preA1 ARG 24 HD3 0.07 -0.02 -0.08 -0.04 3.22 3.15 1preA1 PRO 25 HA 0.16 0.13 0.38 -0.51 4.44 4.61 1preA1 PRO 25 HB2 0.09 -0.07 -0.10 -0.04 2.28 2.17 1preA1 PRO 25 HB3 0.11 0.03 -0.16 -0.04 2.02 1.96 1preA1 PRO 25 HG2 0.06 0.08 0.07 -0.04 2.03 2.21 1preA1 PRO 25 HG3 0.08 0.01 -0.12 -0.04 2.03 1.96 1preA1 PRO 25 HD2 0.07 0.09 0.18 -0.04 3.68 3.97 1preA1 PRO 25 HD3 0.06 0.14 0.20 -0.04 3.65 4.01 1preA1 VAL 26 H 0.18 0.55 0.34 -0.55 8.24 8.76 1preA1 VAL 26 HA 0.06 0.11 0.54 -0.75 4.13 4.08 1preA1 VAL 26 HB 0.09 -0.07 -0.00 -0.04 2.12 2.10 1preA1 VAL 26 HG13 -0.07 -0.01 -0.07 -0.04 0.97 0.79 1preA1 VAL 26 HG23 0.21 0.23 -0.18 -0.04 0.95 1.18 1preA1 ASN 27 H -0.02 0.19 0.18 -0.55 8.53 8.33 1preA1 ASN 27 HA 0.03 0.12 0.87 -0.75 4.76 5.03 1preA1 ASN 27 HB2 -0.00 0.05 0.13 -0.04 2.88 3.02 1preA1 ASN 27 HB3 0.01 0.14 0.05 -0.04 2.79 2.95 1preA1 ASN 27 HD21 -0.05 0.09 -0.01 -0.04 7.03 7.03 1preA1 ASN 27 HD22 -0.01 0.09 0.02 -0.04 7.74 7.79 1preA1 ARG 28 H -0.15 0.33 0.18 -0.55 8.46 8.26 1preA1 ARG 28 HA -0.30 0.08 0.33 -0.75 4.34 3.69 1preA1 ARG 28 HB2 -1.38 0.06 0.07 -0.04 1.90 0.61 1preA1 ARG 28 HB3 -0.63 -0.01 0.13 -0.04 1.80 1.24 1preA1 ARG 28 HG2 -0.50 0.00 -0.40 -0.04 1.67 0.72 1preA1 ARG 28 HG3 -0.73 0.01 -0.05 -0.04 1.67 0.86 1preA1 ARG 28 HD2 -1.09 0.05 -0.05 -0.04 3.22 2.09 1preA1 ARG 28 HD3 -3.56 0.02 -0.05 -0.04 3.22 -0.41 1preA1 GLU 29 H -0.16 0.07 -0.28 -0.55 8.60 7.68 1preA1 GLU 29 HA -0.17 0.15 0.52 -0.75 4.29 4.04 1preA1 GLU 29 HB2 -0.09 -0.02 0.04 -0.04 2.09 1.98 1preA1 GLU 29 HB3 -0.10 0.07 0.06 -0.04 1.99 1.99 1preA1 GLU 29 HG2 -0.10 0.05 0.01 -0.04 2.34 2.26 1preA1 GLU 29 HG3 -0.16 -0.07 -0.07 -0.04 2.34 2.01 1preA1 GLU 30 H -0.12 0.32 -0.23 -0.55 8.60 8.02 1preA1 GLU 30 HA -0.13 0.19 0.70 -0.75 4.29 4.29 1preA1 GLU 30 HB2 -0.12 -0.05 0.14 -0.04 2.09 2.02 1preA1 GLU 30 HB3 -0.19 0.03 -0.00 -0.04 1.99 1.79 1preA1 GLU 30 HG2 -0.14 0.14 -0.03 -0.04 2.34 2.27 1preA1 GLU 30 HG3 -0.10 -0.12 -0.04 -0.04 2.34 2.04 1preA1 ALA 31 H -0.12 0.56 0.00 -0.55 8.40 8.29 1preA1 ALA 31 HA -0.15 0.03 0.21 -0.75 4.34 3.67 1preA1 ALA 31 HB3 -0.11 0.01 -0.09 -0.04 1.41 1.18 1preA1 GLN 32 H -0.16 0.45 -0.30 -0.55 8.47 7.91 1preA1 GLN 32 HA -0.12 0.02 0.35 -0.75 4.36 3.86 1preA1 GLN 32 HB2 -0.18 0.06 0.13 -0.04 2.15 2.11 1preA1 GLN 32 HB3 -0.14 0.04 0.06 -0.04 2.02 1.94 1preA1 GLN 32 HG2 -0.11 -0.03 -0.02 -0.04 2.40 2.20 1preA1 GLN 32 HG3 -0.10 0.01 -0.27 -0.04 2.39 2.00 1preA1 GLN 32 HE21 -0.10 0.00 0.05 -0.04 6.97 6.88 1preA1 GLN 32 HE22 -0.16 -0.01 0.03 -0.04 7.69 7.51 1preA1 SER 33 H -0.12 0.24 -0.39 -0.55 8.46 7.64 1preA1 SER 33 HA -0.08 0.02 0.41 -0.75 4.49 4.08 1preA1 SER 33 HB2 -0.09 -0.06 0.09 -0.04 3.95 3.86 1preA1 SER 33 HB3 -0.10 0.07 0.17 -0.04 3.93 4.03 1preA1 VAL 34 H -0.12 0.40 -0.29 -0.55 8.24 7.68 1preA1 VAL 34 HA -0.09 0.16 0.83 -0.75 4.13 4.28 1preA1 VAL 34 HB -0.11 -0.11 0.16 -0.04 2.12 2.01 1preA1 VAL 34 HG13 -0.09 0.01 -0.11 -0.04 0.97 0.74 1preA1 VAL 34 HG23 -0.16 0.05 -0.10 -0.04 0.95 0.70 1preA1 LYS 35 H -0.10 0.45 -0.33 -0.55 8.42 7.88 1preA1 LYS 35 HA -0.13 0.03 0.31 -0.75 4.32 3.77 1preA1 LYS 35 HB2 -0.09 0.23 0.21 -0.04 1.87 2.19 1preA1 LYS 35 HB3 -0.07 -0.09 0.09 -0.04 1.79 1.68 1preA1 LYS 35 HG2 -0.05 0.02 -0.05 -0.04 1.46 1.34 1preA1 LYS 35 HG3 -0.08 -0.13 0.02 -0.04 1.46 1.24 1preA1 LYS 35 HD2 -0.05 0.13 0.06 -0.04 1.69 1.79 1preA1 LYS 35 HD3 -0.08 -0.05 0.01 -0.04 1.68 1.51 1preA1 LYS 35 HE2 -0.06 -0.09 0.07 -0.04 2.99 2.88 1preA1 LYS 35 HE3 -0.06 -0.00 0.07 -0.04 2.99 2.96 1preA1 SER 36 H -0.07 0.16 -0.13 -0.55 8.46 7.87 1preA1 SER 36 HA -0.06 0.05 0.35 -0.75 4.49 4.08 1preA1 SER 36 HB2 -0.05 0.03 -0.03 -0.04 3.95 3.85 1preA1 SER 36 HB3 -0.05 0.03 0.08 -0.04 3.93 3.95 1preA1 ASN 37 H -0.10 0.22 -0.39 -0.55 8.53 7.71 1preA1 ASN 37 HA -0.09 0.06 0.44 -0.75 4.76 4.42 1preA1 ASN 37 HB2 -0.14 0.14 0.11 -0.04 2.88 2.95 1preA1 ASN 37 HB3 -0.12 0.00 -0.06 -0.04 2.79 2.57 1preA1 ASN 37 HD21 -0.04 0.00 -0.03 -0.04 7.03 6.92 1preA1 ASN 37 HD22 -0.05 0.03 -0.04 -0.04 7.74 7.64 1preA1 ILE 38 H -0.24 0.46 0.02 -0.55 8.25 7.95 1preA1 ILE 38 HA -0.74 0.03 0.34 -0.75 4.18 3.05 1preA1 ILE 38 HB -0.33 0.05 0.07 -0.04 1.89 1.64 1preA1 ILE 38 HG12 -0.69 -0.03 -0.04 -0.04 1.49 0.69 1preA1 ILE 38 HG13 -0.34 0.17 -0.04 -0.04 1.21 0.96 1preA1 ILE 38 HG23 -1.18 -0.02 -0.22 -0.04 0.93 -0.53 1preA1 ILE 38 HD13 -0.39 -0.02 -0.10 -0.04 0.88 0.32 1preA1 VAL 39 H -0.14 0.63 -0.07 -0.55 8.24 8.11 1preA1 VAL 39 HA 0.01 -0.01 0.19 -0.75 4.13 3.57 1preA1 VAL 39 HB -0.05 0.08 -0.02 -0.04 2.12 2.08 1preA1 VAL 39 HG13 -0.02 -0.01 -0.24 -0.04 0.97 0.66 1preA1 VAL 39 HG23 -0.02 0.02 -0.03 -0.04 0.95 0.88 1preA1 GLY 40 H -0.07 0.37 -0.38 -0.55 8.43 7.79 1preA1 GLY 40 HA2 -0.03 -0.03 0.38 -0.51 4.01 3.82 1preA1 GLY 40 HA3 -0.04 0.02 0.32 -0.51 4.01 3.80 1preA1 MET 41 H -0.03 0.57 -0.52 -0.55 8.47 7.94 1preA1 MET 41 HA 0.07 0.03 0.65 -0.75 4.52 4.51 1preA1 MET 41 HB2 -0.07 0.22 0.16 -0.04 2.15 2.41 1preA1 MET 41 HB3 0.42 -0.14 0.07 -0.04 2.03 2.34 1preA1 MET 41 HG2 0.15 -0.09 0.03 -0.04 2.63 2.68 1preA1 MET 41 HG3 0.04 -0.01 -0.05 -0.04 2.56 2.49 1preA1 MET 41 HE3 0.16 -0.00 -0.06 -0.04 2.10 2.15 1preA1 MET 42 H 0.08 0.66 -0.29 -0.55 8.47 8.37 1preA1 MET 42 HA 0.16 0.12 1.04 -0.75 4.52 5.09 1preA1 MET 42 HB2 0.12 0.12 0.03 -0.04 2.15 2.38 1preA1 MET 42 HB3 0.15 -0.10 -0.14 -0.04 2.03 1.89 1preA1 MET 42 HG2 0.42 -0.08 -0.22 -0.04 2.63 2.70 1preA1 MET 42 HG3 0.42 0.19 -0.33 -0.04 2.56 2.79 1preA1 MET 42 HE3 0.21 0.02 -0.39 -0.04 2.10 1.91 1preA1 GLY 43 H 0.06 0.06 0.11 -0.55 8.43 8.12 1preA1 GLY 43 HA2 0.00 0.10 0.30 -0.51 4.01 3.90 1preA1 GLY 43 HA3 0.04 -0.03 0.32 -0.51 4.01 3.82 1preA1 GLN 44 H -0.09 0.14 0.16 -0.55 8.47 8.14 1preA1 GLN 44 HA -0.30 0.11 0.47 -0.75 4.36 3.89 1preA1 GLN 44 HB2 -0.31 0.09 0.15 -0.04 2.15 2.04 1preA1 GLN 44 HB3 -0.24 -0.05 0.20 -0.04 2.02 1.88 1preA1 GLN 44 HG2 -0.58 0.02 -0.00 -0.04 2.40 1.79 1preA1 GLN 44 HG3 -2.19 0.00 -0.25 -0.04 2.39 -0.09 1preA1 GLN 44 HE21 -0.29 0.04 -0.01 -0.04 6.97 6.67 1preA1 GLN 44 HE22 -0.21 -0.01 -0.00 -0.04 7.69 7.43 1preA1 TRP 45 H 0.05 0.08 -0.15 -0.55 7.97 7.40 1preA1 TRP 45 HA 0.00 0.18 0.87 -0.75 4.62 4.92 1preA1 TRP 45 HB2 0.05 -0.01 0.05 -0.04 3.23 3.27 1preA1 TRP 45 HB3 0.07 0.04 0.13 -0.04 3.23 3.43 1preA1 TRP 45 HD1 -0.03 -0.01 -0.02 -0.04 7.22 7.12 1preA1 TRP 45 HE1 -0.06 0.02 -0.03 -0.04 10.20 10.08 1preA1 TRP 45 HE3 -1.86 -0.01 -0.12 -0.04 7.59 5.56 1preA1 TRP 45 HZ2 -0.09 -0.00 -0.02 -0.04 7.44 7.28 1preA1 TRP 45 HZ3 -0.51 0.13 -0.24 -0.04 7.13 6.47 1preA1 TRP 45 HH2 -0.14 0.04 -0.01 -0.04 7.19 7.04 1preA1 GLN 46 H 0.16 0.37 -0.40 -0.55 8.47 8.06 1preA1 GLN 46 HA 0.17 0.07 0.52 -0.75 4.36 4.36 1preA1 GLN 46 HB2 0.10 -0.15 0.05 -0.04 2.15 2.10 1preA1 GLN 46 HB3 0.13 0.10 -0.07 -0.04 2.02 2.14 1preA1 GLN 46 HG2 0.07 0.07 -0.31 -0.04 2.40 2.19 1preA1 GLN 46 HG3 0.05 -0.01 0.03 -0.04 2.39 2.42 1preA1 GLN 46 HE21 -0.04 0.09 -0.05 -0.04 6.97 6.94 1preA1 GLN 46 HE22 -0.06 0.02 -0.17 -0.04 7.69 7.44 1preA1 ILE 47 H 0.09 0.21 0.18 -0.55 8.25 8.18 1preA1 ILE 47 HA 0.08 0.26 0.91 -0.75 4.18 4.68 1preA1 ILE 47 HB 0.03 -0.06 0.07 -0.04 1.89 1.89 1preA1 ILE 47 HG12 0.04 0.03 -0.53 -0.04 1.49 0.99 1preA1 ILE 47 HG13 0.05 -0.01 -0.04 -0.04 1.21 1.17 1preA1 ILE 47 HG23 -0.01 0.00 -0.13 -0.04 0.93 0.75 1preA1 ILE 47 HD13 -0.24 0.00 -0.07 -0.04 0.88 0.53 1preA1 SER 48 H 0.13 0.79 0.26 -0.55 8.46 9.08 1preA1 SER 48 HA -0.01 0.14 1.00 -0.75 4.49 4.87 1preA1 SER 48 HB2 0.25 0.04 -0.10 -0.04 3.95 4.10 1preA1 SER 48 HB3 -0.17 0.03 -0.17 -0.04 3.93 3.58 1preA1 GLY 49 H 0.01 0.67 0.32 -0.55 8.43 8.88 1preA1 GLY 49 HA2 0.11 0.12 0.59 -0.51 4.01 4.31 1preA1 GLY 49 HA3 0.07 0.02 0.44 -0.51 4.01 4.04 1preA1 LEU 50 H 0.16 0.37 0.15 -0.55 8.37 8.50 1preA1 LEU 50 HA 0.18 0.17 0.91 -0.75 4.35 4.86 1preA1 LEU 50 HB2 0.20 -0.07 -0.20 -0.04 1.64 1.53 1preA1 LEU 50 HB3 0.11 0.10 0.10 -0.04 1.64 1.91 1preA1 LEU 50 HG 0.18 -0.00 -0.47 -0.04 1.64 1.30 1preA1 LEU 50 HD13 0.01 -0.02 -0.28 -0.04 0.93 0.59 1preA1 LEU 50 HD23 0.14 0.01 -0.19 -0.04 0.89 0.81 1preA1 ALA 51 H 0.12 0.57 0.33 -0.55 8.40 8.87 1preA1 ALA 51 HA 0.12 0.11 0.79 -0.75 4.34 4.60 1preA1 ALA 51 HB3 0.09 -0.02 -0.17 -0.04 1.41 1.27 1preA1 ASN 52 H 0.10 0.16 0.23 -0.55 8.53 8.47 1preA1 ASN 52 HA 0.06 0.05 0.37 -0.75 4.76 4.49 1preA1 ASN 52 HB2 0.30 0.21 0.32 -0.04 2.88 3.67 1preA1 ASN 52 HB3 0.11 0.02 0.24 -0.04 2.79 3.12 1preA1 ASN 52 HD21 0.08 0.02 -0.06 -0.04 7.03 7.03 1preA1 ASN 52 HD22 0.15 0.00 -0.07 -0.04 7.74 7.78 1preA1 GLY 53 H 0.05 0.08 0.10 -0.55 8.43 8.12 1preA1 GLY 53 HA2 -0.02 0.09 0.43 -0.51 4.01 4.00 1preA1 GLY 53 HA3 -0.11 0.04 0.50 -0.51 4.01 3.93 1preA1 TRP 54 H 0.24 0.01 -0.39 -0.55 7.97 7.28 1preA1 TRP 54 HA 0.01 0.14 0.88 -0.75 4.62 4.90 1preA1 TRP 54 HB2 0.03 -0.08 -0.18 -0.04 3.23 2.95 1preA1 TRP 54 HB3 0.02 0.01 -0.05 -0.04 3.23 3.17 1preA1 TRP 54 HD1 0.01 0.24 -0.03 -0.04 7.22 7.40 1preA1 TRP 54 HE1 0.00 -0.02 0.00 -0.04 10.20 10.14 1preA1 TRP 54 HE3 0.01 -0.01 -0.66 -0.04 7.59 6.90 1preA1 TRP 54 HZ2 -0.00 -0.02 -0.01 -0.04 7.44 7.37 1preA1 TRP 54 HZ3 0.00 0.06 0.07 -0.04 7.13 7.22 1preA1 TRP 54 HH2 0.00 -0.00 0.02 -0.04 7.19 7.17 1preA1 VAL 55 H 0.42 0.42 0.11 -0.55 8.24 8.64 1preA1 VAL 55 HA 0.17 0.10 0.56 -0.75 4.13 4.21 1preA1 VAL 55 HB 0.11 0.05 -0.44 -0.04 2.12 1.81 1preA1 VAL 55 HG13 0.06 0.00 -0.27 -0.04 0.97 0.72 1preA1 VAL 55 HG23 0.07 0.05 -0.45 -0.04 0.95 0.58 1preA1 ILE 56 H 0.16 0.79 0.26 -0.55 8.25 8.91 1preA1 ILE 56 HA 0.09 0.24 0.77 -0.75 4.18 4.53 1preA1 ILE 56 HB 0.08 -0.07 -0.17 -0.04 1.89 1.68 1preA1 ILE 56 HG12 0.06 0.10 -0.23 -0.04 1.49 1.38 1preA1 ILE 56 HG13 0.02 0.03 -0.25 -0.04 1.21 0.97 1preA1 ILE 56 HG23 0.22 0.00 -0.17 -0.04 0.93 0.94 1preA1 ILE 56 HD13 -0.06 -0.02 -0.14 -0.04 0.88 0.62 1preA1 MET 57 H 0.08 0.47 -0.03 -0.55 8.47 8.45 1preA1 MET 57 HA 0.09 0.12 0.94 -0.75 4.52 4.91 1preA1 MET 57 HB2 0.13 -0.15 0.03 -0.04 2.15 2.12 1preA1 MET 57 HB3 -0.02 -0.04 0.05 -0.04 2.03 1.97 1preA1 MET 57 HG2 0.01 -0.15 -0.30 -0.04 2.63 2.15 1preA1 MET 57 HG3 0.05 0.61 0.08 -0.04 2.56 3.26 1preA1 MET 57 HE3 -0.66 -0.01 -0.06 -0.04 2.10 1.33 1preA1 GLY 58 H 0.28 0.68 0.21 -0.55 8.43 9.05 1preA1 GLY 58 HA2 0.11 0.08 0.23 -0.51 4.01 3.92 1preA1 GLY 58 HA3 0.14 0.03 0.28 -0.51 4.01 3.95 1preA1 PRO 59 HA -0.04 0.05 0.44 -0.51 4.44 4.39 1preA1 PRO 59 HB2 -0.12 -0.02 0.00 -0.04 2.28 2.09 1preA1 PRO 59 HB3 -0.06 0.07 0.04 -0.04 2.02 2.03 1preA1 PRO 59 HG2 -0.19 -0.13 0.07 -0.04 2.03 1.73 1preA1 PRO 59 HG3 -0.08 0.18 0.04 -0.04 2.03 2.13 1preA1 PRO 59 HD2 -0.06 0.31 0.20 -0.04 3.68 4.08 1preA1 PRO 59 HD3 0.00 0.26 0.12 -0.04 3.65 3.99 1preA1 GLY 60 H -0.35 0.76 0.02 -0.55 8.43 8.32 1preA1 GLY 60 HA2 -0.57 0.06 0.45 -0.51 4.01 3.44 1preA1 GLY 60 HA3 -1.49 0.01 0.25 -0.51 4.01 2.27 1preA1 TYR 61 H 0.12 0.32 -0.44 -0.55 8.29 7.75 1preA1 TYR 61 HA 0.21 0.16 0.65 -0.75 4.56 4.83 1preA1 TYR 61 HB2 0.12 0.04 -0.05 -0.04 3.06 3.13 1preA1 TYR 61 HB3 0.14 -0.01 0.12 -0.04 2.98 3.20 1preA1 TYR 61 HD2 0.21 0.01 -0.03 -0.04 7.15 7.30 1preA1 TYR 61 HE2 0.21 0.08 -0.06 -0.04 6.85 7.04 1preA1 ASN 62 H 0.03 0.28 -0.69 -0.55 8.53 7.61 1preA1 ASN 62 HA 0.02 0.11 0.23 -0.75 4.76 4.36 1preA1 ASN 62 HB2 0.08 -0.02 -0.43 -0.04 2.88 2.46 1preA1 ASN 62 HB3 0.07 0.01 0.18 -0.04 2.79 3.00 1preA1 ASN 62 HD21 0.02 -0.03 0.01 -0.04 7.03 6.98 1preA1 ASN 62 HD22 0.03 -0.02 0.00 -0.04 7.74 7.72 1preA1 GLY 63 H 0.09 0.50 -0.18 -0.55 8.43 8.30 1preA1 GLY 63 HA2 0.06 0.50 0.27 -0.51 4.01 4.33 1preA1 GLY 63 HA3 0.01 -0.05 0.35 -0.51 4.01 3.81 1preA1 GLU 64 H 0.09 0.13 -0.30 -0.55 8.60 7.97 1preA1 GLU 64 HA 0.03 0.10 0.60 -0.75 4.29 4.27 1preA1 GLU 64 HB2 0.07 -0.02 -0.07 -0.04 2.09 2.02 1preA1 GLU 64 HB3 0.07 0.08 -0.03 -0.04 1.99 2.06 1preA1 GLU 64 HG2 0.12 0.17 0.03 -0.04 2.34 2.62 1preA1 GLU 64 HG3 0.07 -0.12 -0.05 -0.04 2.34 2.20 1preA1 ILE 65 H 0.01 0.19 0.17 -0.55 8.25 8.07 1preA1 ILE 65 HA 0.08 0.40 0.99 -0.75 4.18 4.90 1preA1 ILE 65 HB -0.13 -0.04 0.21 -0.04 1.89 1.90 1preA1 ILE 65 HG12 -0.03 -0.02 -0.08 -0.04 1.49 1.32 1preA1 ILE 65 HG13 -0.03 0.08 -0.09 -0.04 1.21 1.13 1preA1 ILE 65 HG23 -0.22 -0.01 -0.11 -0.04 0.93 0.55 1preA1 ILE 65 HD13 -0.13 -0.00 -0.09 -0.04 0.88 0.61 1preA1 LYS 66 H 0.24 0.38 0.16 -0.55 8.42 8.64 1preA1 LYS 66 HA 0.71 0.13 0.74 -0.75 4.32 5.14 1preA1 LYS 66 HB2 0.16 0.00 0.07 -0.04 1.87 2.06 1preA1 LYS 66 HB3 0.15 -0.05 -0.36 -0.04 1.79 1.48 1preA1 LYS 66 HG2 0.11 -0.09 -0.14 -0.04 1.46 1.30 1preA1 LYS 66 HG3 0.06 0.31 -0.24 -0.04 1.46 1.55 1preA1 LYS 66 HD2 0.05 -0.02 -0.07 -0.04 1.69 1.60 1preA1 LYS 66 HD3 0.05 -0.02 -0.15 -0.04 1.68 1.52 1preA1 LYS 66 HE2 -0.01 -0.04 -0.06 -0.04 2.99 2.85 1preA1 LYS 66 HE3 -0.03 -0.04 -0.10 -0.04 2.99 2.78 1preA1 PRO 67 HA -0.58 0.15 0.64 -0.51 4.44 4.14 1preA1 PRO 67 HB2 -0.25 -0.03 0.10 -0.04 2.28 2.06 1preA1 PRO 67 HB3 -0.53 0.08 0.16 -0.04 2.02 1.69 1preA1 PRO 67 HG2 -0.44 0.02 0.11 -0.04 2.03 1.68 1preA1 PRO 67 HG3 -1.84 0.04 0.11 -0.04 2.03 0.30 1preA1 PRO 67 HD2 -0.02 0.10 0.21 -0.04 3.68 3.93 1preA1 PRO 67 HD3 0.36 0.14 0.24 -0.04 3.65 4.35 1preA1 GLY 68 H -0.13 0.76 0.25 -0.55 8.43 8.76 1preA1 GLY 68 HA2 -0.05 0.02 0.26 -0.51 4.01 3.72 1preA1 GLY 68 HA3 0.00 0.04 0.26 -0.51 4.01 3.81 1preA1 THR 69 H -0.01 0.25 0.06 -0.55 8.28 8.04 1preA1 THR 69 HA 0.01 0.10 0.73 -0.75 4.39 4.48 1preA1 THR 69 HB -0.02 -0.01 -0.03 -0.04 4.32 4.23 1preA1 THR 69 HG23 -0.00 -0.02 -0.23 -0.04 1.22 0.93 1preA1 ALA 70 H 0.02 0.26 0.19 -0.55 8.40 8.33 1preA1 ALA 70 HA 0.01 0.11 0.67 -0.75 4.34 4.37 1preA1 ALA 70 HB3 0.02 0.06 -0.16 -0.04 1.41 1.29 1preA1 SER 71 H -0.00 0.23 0.10 -0.55 8.46 8.24 1preA1 SER 71 HA 0.00 0.08 0.37 -0.75 4.49 4.19 1preA1 SER 71 HB2 -0.00 -0.02 0.15 -0.04 3.95 4.04 1preA1 SER 71 HB3 -0.00 0.01 0.03 -0.04 3.93 3.93 1preA1 ASN 72 H -0.02 0.16 -0.26 -0.55 8.53 7.87 1preA1 ASN 72 HA -0.04 0.19 0.85 -0.75 4.76 5.00 1preA1 ASN 72 HB2 -0.17 0.16 0.13 -0.04 2.88 2.95 1preA1 ASN 72 HB3 -0.08 -0.01 0.08 -0.04 2.79 2.74 1preA1 ASN 72 HD21 -0.04 0.32 0.15 -0.04 7.03 7.42 1preA1 ASN 72 HD22 -0.05 -0.03 0.02 -0.04 7.74 7.63 1preA1 THR 73 H -0.05 0.48 0.28 -0.55 8.28 8.45 1preA1 THR 73 HA -0.01 0.23 1.10 -0.75 4.39 4.95 1preA1 THR 73 HB 0.11 -0.04 -0.27 -0.04 4.32 4.08 1preA1 THR 73 HG23 0.13 0.06 -0.30 -0.04 1.22 1.07 1preA1 TRP 74 H 0.20 0.55 0.22 -0.55 7.97 8.39 1preA1 TRP 74 HA 0.02 0.17 0.74 -0.75 4.62 4.79 1preA1 TRP 74 HB2 0.04 0.01 0.17 -0.04 3.23 3.41 1preA1 TRP 74 HB3 0.05 0.01 -0.02 -0.04 3.23 3.23 1preA1 TRP 74 HD1 0.02 0.02 -0.18 -0.04 7.22 7.05 1preA1 TRP 74 HE1 0.01 0.01 -0.23 -0.04 10.20 9.95 1preA1 TRP 74 HE3 -0.01 0.09 -0.18 -0.04 7.59 7.45 1preA1 TRP 74 HZ2 -0.01 0.07 -0.25 -0.04 7.44 7.20 1preA1 TRP 74 HZ3 -0.05 0.01 -0.27 -0.04 7.13 6.78 1preA1 TRP 74 HH2 -0.03 0.09 -0.09 -0.04 7.19 7.12 1preA1 CYS 75 H 0.26 0.84 0.38 -0.55 8.50 9.43 1preA1 CYS 75 HA 0.28 0.18 0.80 -0.75 4.58 5.09 1preA1 CYS 75 HB2 0.44 0.02 -0.14 -0.04 2.97 3.26 1preA1 CYS 75 HB3 0.32 -0.03 -0.20 -0.04 2.97 3.01 1preA1 TYR 76 H 0.38 0.61 0.30 -0.55 8.29 9.02 1preA1 TYR 76 HA 0.28 0.26 0.67 -0.75 4.56 5.01 1preA1 TYR 76 HB2 0.13 -0.08 -0.26 -0.04 3.06 2.80 1preA1 TYR 76 HB3 0.12 0.03 -0.06 -0.04 2.98 3.03 1preA1 TYR 76 HD2 0.07 0.06 -0.15 -0.04 7.15 7.09 1preA1 TYR 76 HE2 0.03 0.13 -0.03 -0.04 6.85 6.94 1preA1 PRO 77 HA -0.34 0.19 0.54 -0.51 4.44 4.31 1preA1 PRO 77 HB2 -0.21 -0.04 -0.31 -0.04 2.28 1.69 1preA1 PRO 77 HB3 -0.24 0.10 -0.13 -0.04 2.02 1.71 1preA1 PRO 77 HG2 -0.28 -0.03 0.06 -0.04 2.03 1.74 1preA1 PRO 77 HG3 0.01 0.11 0.06 -0.04 2.03 2.16 1preA1 PRO 77 HD2 -1.83 0.03 0.09 -0.04 3.68 1.94 1preA1 PRO 77 HD3 -0.23 0.43 0.10 -0.04 3.65 3.91 1preA1 THR 78 H -0.18 0.72 0.22 -0.55 8.28 8.50 1preA1 THR 78 HA 0.03 0.11 0.42 -0.75 4.39 4.20 1preA1 THR 78 HB -0.04 -0.01 -0.05 -0.04 4.32 4.18 1preA1 THR 78 HG23 0.01 -0.01 -0.12 -0.04 1.22 1.06 1preA1 ASN 79 H -0.13 0.05 -0.16 -0.55 8.53 7.74 1preA1 ASN 79 HA -0.06 0.16 0.58 -0.75 4.76 4.68 1preA1 ASN 79 HB2 -0.10 0.02 0.11 -0.04 2.88 2.86 1preA1 ASN 79 HB3 -0.09 -0.02 -0.04 -0.04 2.79 2.59 1preA1 ASN 79 HD21 -0.21 0.03 0.08 -0.04 7.03 6.89 1preA1 ASN 79 HD22 -0.12 -0.00 0.12 -0.04 7.74 7.70 1preA1 PRO 80 HA -0.06 0.07 0.63 -0.51 4.44 4.56 1preA1 PRO 80 HB2 0.13 0.06 -0.15 -0.04 2.28 2.28 1preA1 PRO 80 HB3 -0.11 0.02 -0.01 -0.04 2.02 1.88 1preA1 PRO 80 HG2 0.08 -0.03 -0.03 -0.04 2.03 2.01 1preA1 PRO 80 HG3 0.19 0.08 -0.06 -0.04 2.03 2.20 1preA1 PRO 80 HD2 -0.00 0.09 0.04 -0.04 3.68 3.77 1preA1 PRO 80 HD3 0.02 0.28 -0.62 -0.04 3.65 3.29 1preA1 VAL 81 H 0.03 0.12 0.17 -0.55 8.24 8.00 1preA1 VAL 81 HA 0.13 0.02 0.49 -0.75 4.13 4.02 1preA1 VAL 81 HB 0.06 -0.05 0.18 -0.04 2.12 2.26 1preA1 VAL 81 HG13 0.04 0.04 -0.04 -0.04 0.97 0.97 1preA1 VAL 81 HG23 0.04 0.01 0.13 -0.04 0.95 1.09 1preA1 THR 82 H 0.17 0.08 0.15 -0.55 8.28 8.13 1preA1 THR 82 HA 0.40 0.15 0.71 -0.75 4.39 4.89 1preA1 THR 82 HB 0.11 0.14 0.02 -0.04 4.32 4.55 1preA1 THR 82 HG23 0.12 -0.01 -0.10 -0.04 1.22 1.19 1preA1 GLY 83 H 0.27 0.12 0.10 -0.55 8.43 8.36 1preA1 GLY 83 HA2 0.19 0.00 0.28 -0.51 4.01 3.97 1preA1 GLY 83 HA3 0.23 -0.01 0.34 -0.51 4.01 4.06 1preA1 GLU 84 H -0.12 -0.02 -0.21 -0.55 8.60 7.70 1preA1 GLU 84 HA 0.10 0.07 0.17 -0.75 4.29 3.88 1preA1 GLU 84 HB2 -0.48 -0.04 -0.13 -0.04 2.09 1.40 1preA1 GLU 84 HB3 -0.24 0.06 -0.04 -0.04 1.99 1.73 1preA1 GLU 84 HG2 -0.30 0.08 -0.10 -0.04 2.34 1.97 1preA1 GLU 84 HG3 -1.68 -0.04 -0.06 -0.04 2.34 0.52 1preA1 ILE 85 H -0.20 0.05 0.10 -0.55 8.25 7.66 1preA1 ILE 85 HA -0.34 0.07 0.48 -0.75 4.18 3.64 1preA1 ILE 85 HB -0.39 -0.04 0.16 -0.04 1.89 1.58 1preA1 ILE 85 HG12 -1.37 0.00 -0.03 -0.04 1.49 0.06 1preA1 ILE 85 HG13 -1.54 0.00 0.01 -0.04 1.21 -0.36 1preA1 ILE 85 HG23 -0.38 0.05 -0.25 -0.04 0.93 0.31 1preA1 ILE 85 HD13 -0.90 -0.02 -0.07 -0.04 0.88 -0.15 1preA1 PRO 86 HA -0.09 0.05 0.20 -0.51 4.44 4.09 1preA1 PRO 86 HB2 -0.10 0.00 -0.10 -0.04 2.28 2.04 1preA1 PRO 86 HB3 -0.07 -0.01 0.05 -0.04 2.02 1.94 1preA1 PRO 86 HG2 -0.09 0.02 -0.04 -0.04 2.03 1.88 1preA1 PRO 86 HG3 -0.06 0.02 0.01 -0.04 2.03 1.96 1preA1 PRO 86 HD2 -0.20 0.23 0.15 -0.04 3.68 3.82 1preA1 PRO 86 HD3 -0.13 0.25 0.22 -0.04 3.65 3.95 1preA1 THR 87 H -0.07 0.20 -0.00 -0.55 8.28 7.86 1preA1 THR 87 HA -0.09 0.23 0.83 -0.75 4.39 4.61 1preA1 THR 87 HB -0.05 -0.09 0.09 -0.04 4.32 4.23 1preA1 THR 87 HG23 -0.05 0.03 -0.20 -0.04 1.22 0.96 1preA1 LEU 88 H -0.07 0.20 0.03 -0.55 8.37 7.98 1preA1 LEU 88 HA -0.05 0.09 0.74 -0.75 4.35 4.38 1preA1 LEU 88 HB2 -0.05 0.11 0.03 -0.04 1.64 1.69 1preA1 LEU 88 HB3 -0.04 -0.01 0.11 -0.04 1.64 1.66 1preA1 LEU 88 HG -0.07 -0.12 -0.19 -0.04 1.64 1.22 1preA1 LEU 88 HD13 -0.07 0.08 -0.19 -0.04 0.93 0.71 1preA1 LEU 88 HD23 -0.05 -0.01 -0.03 -0.04 0.89 0.76 1preA1 SER 89 H -0.04 0.03 0.14 -0.55 8.46 8.04 1preA1 SER 89 HA -0.03 0.06 0.51 -0.75 4.49 4.27 1preA1 SER 89 HB2 -0.03 0.01 0.07 -0.04 3.95 3.96 1preA1 SER 89 HB3 -0.03 -0.03 0.10 -0.04 3.93 3.93 1preA1 ALA 90 H -0.02 -0.02 0.11 -0.55 8.40 7.92 1preA1 ALA 90 HA -0.01 0.28 0.23 -0.75 4.34 4.08 1preA1 ALA 90 HB3 -0.01 -0.03 -0.06 -0.04 1.41 1.26 1preA1 LEU 91 H 0.00 0.64 0.34 -0.55 8.37 8.81 1preA1 LEU 91 HA -0.01 0.06 0.75 -0.75 4.35 4.40 1preA1 LEU 91 HB2 -0.00 0.09 0.04 -0.04 1.64 1.72 1preA1 LEU 91 HB3 0.01 0.04 0.23 -0.04 1.64 1.88 1preA1 LEU 91 HG -0.01 -0.03 -0.17 -0.04 1.64 1.39 1preA1 LEU 91 HD13 -0.02 -0.02 0.03 -0.04 0.93 0.88 1preA1 LEU 91 HD23 0.01 0.00 -0.04 -0.04 0.89 0.82 1preA1 ASP 92 H -0.01 0.16 0.09 -0.55 8.40 8.09 1preA1 ASP 92 HA -0.00 0.39 1.16 -0.75 4.63 5.42 1preA1 ASP 92 HB2 -0.02 -0.03 0.07 -0.04 2.71 2.70 1preA1 ASP 92 HB3 -0.01 -0.04 -0.12 -0.04 2.70 2.49 1preA1 ILE 93 H 0.00 0.58 0.36 -0.55 8.25 8.65 1preA1 ILE 93 HA -0.01 0.18 0.86 -0.75 4.18 4.45 1preA1 ILE 93 HB 0.01 -0.08 0.09 -0.04 1.89 1.86 1preA1 ILE 93 HG12 -0.02 0.03 -0.17 -0.04 1.49 1.29 1preA1 ILE 93 HG13 -0.00 -0.02 -0.39 -0.04 1.21 0.76 1preA1 ILE 93 HG23 -0.02 0.06 -0.04 -0.04 0.93 0.89 1preA1 ILE 93 HD13 0.00 0.01 -0.12 -0.04 0.88 0.72 1preA1 PRO 94 HA -0.03 -0.02 0.47 -0.51 4.44 4.36 1preA1 PRO 94 HB2 -0.06 0.07 -0.00 -0.04 2.28 2.25 1preA1 PRO 94 HB3 -0.04 -0.01 0.13 -0.04 2.02 2.07 1preA1 PRO 94 HG2 -0.02 0.04 0.07 -0.04 2.03 2.08 1preA1 PRO 94 HG3 -0.02 0.05 0.05 -0.04 2.03 2.07 1preA1 PRO 94 HD2 -0.02 0.09 0.17 -0.04 3.68 3.88 1preA1 PRO 94 HD3 -0.02 0.30 0.25 -0.04 3.65 4.15 1preA1 ASP 95 H -0.05 0.05 0.20 -0.55 8.40 8.06 1preA1 ASP 95 HA -0.08 0.09 0.53 -0.75 4.63 4.42 1preA1 ASP 95 HB2 0.05 0.01 0.16 -0.04 2.71 2.89 1preA1 ASP 95 HB3 -0.02 -0.04 0.01 -0.04 2.70 2.61 1preA1 GLY 96 H -0.20 0.32 0.28 -0.55 8.43 8.29 1preA1 GLY 96 HA2 -0.93 0.07 0.35 -0.51 4.01 2.98 1preA1 GLY 96 HA3 -0.31 0.14 0.36 -0.51 4.01 3.70 1preA1 ASP 97 H -0.06 0.20 0.17 -0.55 8.40 8.16 1preA1 ASP 97 HA 0.03 -0.06 0.67 -0.75 4.63 4.52 1preA1 ASP 97 HB2 0.01 -0.01 0.08 -0.04 2.71 2.75 1preA1 ASP 97 HB3 0.02 -0.01 0.08 -0.04 2.70 2.76 1preA1 GLU 98 H -0.00 0.20 0.08 -0.55 8.60 8.33 1preA1 GLU 98 HA -0.09 0.13 0.33 -0.75 4.29 3.91 1preA1 GLU 98 HB2 -0.05 0.09 0.11 -0.04 2.09 2.19 1preA1 GLU 98 HB3 0.02 -0.01 0.14 -0.04 1.99 2.10 1preA1 GLU 98 HG2 0.07 0.00 -0.24 -0.04 2.34 2.13 1preA1 GLU 98 HG3 0.10 0.01 -0.06 -0.04 2.34 2.34 1preA1 VAL 99 H 0.05 0.11 -0.12 -0.55 8.24 7.74 1preA1 VAL 99 HA 0.23 0.11 0.22 -0.75 4.13 3.94 1preA1 VAL 99 HB 0.07 0.03 0.07 -0.04 2.12 2.24 1preA1 VAL 99 HG13 0.04 -0.01 -0.22 -0.04 0.97 0.74 1preA1 VAL 99 HG23 0.23 0.03 -0.02 -0.04 0.95 1.15 1preA1 ASP 100 H 0.03 0.18 -0.54 -0.55 8.40 7.52 1preA1 ASP 100 HA 0.09 0.12 0.54 -0.75 4.63 4.62 1preA1 ASP 100 HB2 -0.05 -0.00 0.11 -0.04 2.71 2.73 1preA1 ASP 100 HB3 -0.03 0.10 -0.02 -0.04 2.70 2.71 1preA1 VAL 101 H -0.01 0.47 -0.04 -0.55 8.24 8.11 1preA1 VAL 101 HA -0.03 0.13 0.36 -0.75 4.13 3.84 1preA1 VAL 101 HB -0.01 0.03 0.00 -0.04 2.12 2.11 1preA1 VAL 101 HG13 -0.07 0.05 -0.12 -0.04 0.97 0.78 1preA1 VAL 101 HG23 -0.03 -0.01 -0.07 -0.04 0.95 0.79 1preA1 GLN 102 H -0.01 0.53 -0.12 -0.55 8.47 8.33 1preA1 GLN 102 HA -0.31 0.06 0.31 -0.75 4.36 3.67 1preA1 GLN 102 HB2 0.23 0.03 -0.03 -0.04 2.15 2.34 1preA1 GLN 102 HB3 -0.16 -0.00 -0.10 -0.04 2.02 1.72 1preA1 GLN 102 HG2 -1.15 0.02 -0.09 -0.04 2.40 1.14 1preA1 GLN 102 HG3 -0.15 0.06 -0.08 -0.04 2.39 2.18 1preA1 GLN 102 HE21 0.03 0.03 -0.12 -0.04 6.97 6.87 1preA1 GLN 102 HE22 -0.21 0.00 -0.10 -0.04 7.69 7.34 1preA1 TRP 103 H 0.09 0.28 -0.43 -0.55 7.97 7.37 1preA1 TRP 103 HA -0.91 -0.01 0.21 -0.75 4.62 3.16 1preA1 TRP 103 HB2 -0.12 0.05 0.12 -0.04 3.23 3.24 1preA1 TRP 103 HB3 -0.18 0.08 0.15 -0.04 3.23 3.24 1preA1 TRP 103 HD1 -0.37 0.01 -0.19 -0.04 7.22 6.63 1preA1 TRP 103 HE1 -0.59 -0.01 -0.07 -0.04 10.20 9.48 1preA1 TRP 103 HE3 -0.88 -0.01 -0.07 -0.04 7.59 6.59 1preA1 TRP 103 HZ2 -0.10 -0.00 -0.01 -0.04 7.44 7.29 1preA1 TRP 103 HZ3 0.34 -0.00 -0.09 -0.04 7.13 7.33 1preA1 TRP 103 HH2 0.05 0.03 0.00 -0.04 7.19 7.24 1preA1 ARG 104 H 0.02 0.62 -0.13 -0.55 8.46 8.42 1preA1 ARG 104 HA 0.01 -0.01 0.39 -0.75 4.34 3.98 1preA1 ARG 104 HB2 -0.03 0.06 0.03 -0.04 1.90 1.92 1preA1 ARG 104 HB3 0.03 -0.05 0.07 -0.04 1.80 1.81 1preA1 ARG 104 HG2 0.10 -0.12 0.03 -0.04 1.67 1.64 1preA1 ARG 104 HG3 0.04 0.68 0.16 -0.04 1.67 2.51 1preA1 ARG 104 HD2 -0.02 0.04 -0.09 -0.04 3.22 3.11 1preA1 ARG 104 HD3 0.01 -0.03 0.00 -0.04 3.22 3.16 1preA1 LEU 105 H -0.24 0.31 -0.46 -0.55 8.37 7.43 1preA1 LEU 105 HA -0.21 0.06 0.38 -0.75 4.35 3.83 1preA1 LEU 105 HB2 -0.16 0.03 0.05 -0.04 1.64 1.52 1preA1 LEU 105 HB3 -0.38 -0.07 0.20 -0.04 1.64 1.35 1preA1 LEU 105 HG -0.63 -0.00 -0.18 -0.04 1.64 0.78 1preA1 LEU 105 HD13 -0.01 0.01 -0.06 -0.04 0.93 0.83 1preA1 LEU 105 HD23 -0.24 -0.01 -0.07 -0.04 0.89 0.53 1preA1 VAL 106 H -0.69 0.31 0.07 -0.55 8.24 7.38 1preA1 VAL 106 HA -1.39 0.01 0.25 -0.75 4.13 2.25 1preA1 VAL 106 HB -1.08 0.14 0.01 -0.04 2.12 1.14 1preA1 VAL 106 HG13 -0.46 -0.03 -0.13 -0.04 0.97 0.32 1preA1 VAL 106 HG23 -0.61 -0.02 -0.00 -0.04 0.95 0.28 1preA1 HIS 107 H -0.63 0.42 -0.62 -0.55 8.41 7.03 1preA1 HIS 107 HA -0.59 0.09 0.69 -0.75 4.63 4.07 1preA1 HIS 107 HB2 -0.93 -0.10 0.08 -0.04 3.26 2.28 1preA1 HIS 107 HB3 -2.27 0.01 -0.01 -0.04 3.20 0.88 1preA1 HIS 107 HD2 -0.15 -0.08 -0.03 -0.04 6.97 6.66 1preA1 HIS 107 HE1 -0.18 -0.02 0.05 -0.04 7.75 7.55 1preA1 ASP 108 H -0.57 0.79 -0.06 -0.55 8.40 8.02 1preA1 ASP 108 HA -0.68 -0.00 0.53 -0.75 4.63 3.73 1preA1 ASP 108 HB2 -0.37 0.25 0.20 -0.04 2.71 2.75 1preA1 ASP 108 HB3 -0.19 0.04 0.10 -0.04 2.70 2.61 1preA1 SER 109 H -0.22 0.20 0.26 -0.55 8.46 8.16 1preA1 SER 109 HA -0.06 0.04 0.42 -0.75 4.49 4.13 1preA1 SER 109 HB2 -0.07 0.09 0.19 -0.04 3.95 4.12 1preA1 SER 109 HB3 -0.06 -0.09 0.22 -0.04 3.93 3.96 1preA1 ALA 110 H -0.07 0.10 0.06 -0.55 8.40 7.94 1preA1 ALA 110 HA -0.03 0.07 0.38 -0.75 4.34 4.01 1preA1 ALA 110 HB3 -0.05 0.01 0.09 -0.04 1.41 1.42 1preA1 ASN 111 H -0.06 0.01 -0.31 -0.55 8.53 7.63 1preA1 ASN 111 HA -0.03 0.22 0.76 -0.75 4.76 4.96 1preA1 ASN 111 HB2 -0.04 0.00 -0.04 -0.04 2.88 2.77 1preA1 ASN 111 HB3 -0.00 0.10 0.13 -0.04 2.79 2.97 1preA1 ASN 111 HD21 -0.05 0.01 -0.04 -0.04 7.03 6.91 1preA1 ASN 111 HD22 -0.07 -0.07 -0.01 -0.04 7.74 7.54 1preA1 PHE 112 H 0.02 0.24 -0.31 -0.55 8.34 7.74 1preA1 PHE 112 HA -0.06 0.15 0.62 -0.75 4.62 4.58 1preA1 PHE 112 HB2 -0.14 0.05 -0.28 -0.04 3.15 2.74 1preA1 PHE 112 HB3 -0.18 0.11 -0.04 -0.04 3.06 2.91 1preA1 PHE 112 HD2 -0.11 0.08 -0.26 -0.04 7.28 6.95 1preA1 PHE 112 HE2 -0.14 -0.00 -0.11 -0.04 7.38 7.09 1preA1 PHE 112 HZ -0.06 -0.04 -0.10 -0.04 7.32 7.08 1preA1 ILE 113 H 0.10 0.49 0.12 -0.55 8.25 8.40 1preA1 ILE 113 HA 0.09 0.02 0.37 -0.75 4.18 3.91 1preA1 ILE 113 HB -0.00 -0.02 0.10 -0.04 1.89 1.92 1preA1 ILE 113 HG12 0.10 0.07 -0.11 -0.04 1.49 1.51 1preA1 ILE 113 HG13 -0.06 0.00 -0.48 -0.04 1.21 0.63 1preA1 ILE 113 HG23 0.02 -0.02 -0.08 -0.04 0.93 0.81 1preA1 ILE 113 HD13 -0.04 -0.02 -0.08 -0.04 0.88 0.70 1preA1 LYS 114 H -0.01 0.51 -0.04 -0.55 8.42 8.33 1preA1 LYS 114 HA 0.02 0.03 0.41 -0.75 4.32 4.03 1preA1 LYS 114 HB2 0.01 0.18 0.08 -0.04 1.87 2.10 1preA1 LYS 114 HB3 0.11 -0.04 -0.09 -0.04 1.79 1.73 1preA1 LYS 114 HG2 0.02 -0.00 -0.05 -0.04 1.46 1.38 1preA1 LYS 114 HG3 0.02 -0.08 -0.10 -0.04 1.46 1.26 1preA1 LYS 114 HD2 0.16 -0.04 -0.07 -0.04 1.69 1.70 1preA1 LYS 114 HD3 0.09 0.02 -0.09 -0.04 1.68 1.67 1preA1 LYS 114 HE2 0.02 0.12 -0.19 -0.04 2.99 2.90 1preA1 LYS 114 HE3 0.02 -0.09 -0.07 -0.04 2.99 2.81 1preA1 PRO 115 HA 0.01 0.02 0.37 -0.51 4.44 4.34 1preA1 PRO 115 HB2 -0.14 0.06 -0.10 -0.04 2.28 2.07 1preA1 PRO 115 HB3 -0.07 0.02 -0.05 -0.04 2.02 1.88 1preA1 PRO 115 HG2 -0.06 0.16 -0.14 -0.04 2.03 1.95 1preA1 PRO 115 HG3 -0.04 0.01 0.02 -0.04 2.03 1.98 1preA1 PRO 115 HD2 -0.07 0.04 -0.38 -0.04 3.68 3.23 1preA1 PRO 115 HD3 -0.02 0.20 0.03 -0.04 3.65 3.82 1preA1 THR 116 H -0.25 0.48 -0.20 -0.55 8.28 7.77 1preA1 THR 116 HA -0.15 -0.04 0.29 -0.75 4.39 3.73 1preA1 THR 116 HB -0.32 0.26 0.03 -0.04 4.32 4.25 1preA1 THR 116 HG23 -0.14 -0.04 -0.25 -0.04 1.22 0.75 1preA1 SER 117 H -0.09 0.54 -0.25 -0.55 8.46 8.11 1preA1 SER 117 HA -0.09 -0.01 0.45 -0.75 4.49 4.09 1preA1 SER 117 HB2 -0.11 0.18 0.21 -0.04 3.95 4.19 1preA1 SER 117 HB3 -0.22 -0.14 -0.01 -0.04 3.93 3.52 1preA1 TYR 118 H 0.02 0.75 -0.06 -0.55 8.29 8.45 1preA1 TYR 118 HA -0.23 -0.02 0.35 -0.75 4.56 3.90 1preA1 TYR 118 HB2 -0.13 0.22 0.17 -0.04 3.06 3.27 1preA1 TYR 118 HB3 -0.39 -0.06 -0.04 -0.04 2.98 2.45 1preA1 TYR 118 HD2 -0.34 0.09 -0.05 -0.04 7.15 6.81 1preA1 TYR 118 HE2 -0.09 0.01 -0.06 -0.04 6.85 6.67 1preA1 LEU 119 H 0.01 0.57 -0.13 -0.55 8.37 8.27 1preA1 LEU 119 HA 0.18 -0.02 0.32 -0.75 4.35 4.08 1preA1 LEU 119 HB2 0.02 0.04 0.00 -0.04 1.64 1.65 1preA1 LEU 119 HB3 -0.01 0.13 0.08 -0.04 1.64 1.80 1preA1 LEU 119 HG 0.05 -0.04 -0.22 -0.04 1.64 1.38 1preA1 LEU 119 HD13 0.23 -0.02 -0.06 -0.04 0.93 1.05 1preA1 LEU 119 HD23 -0.07 -0.00 -0.09 -0.04 0.89 0.69 1preA1 ALA 120 H -0.05 0.54 -0.21 -0.55 8.40 8.14 1preA1 ALA 120 HA -0.07 -0.06 0.26 -0.75 4.34 3.71 1preA1 ALA 120 HB3 -0.14 0.04 0.01 -0.04 1.41 1.28 1preA1 HIS 121 H 0.00 0.46 -0.43 -0.55 8.41 7.90 1preA1 HIS 121 HA -0.04 0.13 0.52 -0.75 4.63 4.49 1preA1 HIS 121 HB2 -0.24 -0.04 0.07 -0.04 3.26 3.02 1preA1 HIS 121 HB3 -0.33 0.13 0.16 -0.04 3.20 3.12 1preA1 HIS 121 HD2 -0.18 0.01 -0.11 -0.04 6.97 6.65 1preA1 HIS 121 HE1 -0.02 -0.03 -0.00 -0.04 7.75 7.65 1preA1 TYR 122 H 0.05 0.60 -0.03 -0.55 8.29 8.36 1preA1 TYR 122 HA -0.10 0.09 0.59 -0.75 4.56 4.39 1preA1 TYR 122 HB2 0.09 0.07 0.13 -0.04 3.06 3.31 1preA1 TYR 122 HB3 0.08 -0.08 0.04 -0.04 2.98 2.99 1preA1 TYR 122 HD2 0.08 -0.00 -0.10 -0.04 7.15 7.08 1preA1 TYR 122 HE2 0.10 -0.02 -0.09 -0.04 6.85 6.81 1preA1 LEU 123 H 0.07 0.45 -0.21 -0.55 8.37 8.14 1preA1 LEU 123 HA 0.02 0.05 0.46 -0.75 4.35 4.13 1preA1 LEU 123 HB2 -0.07 0.12 0.01 -0.04 1.64 1.66 1preA1 LEU 123 HB3 -0.68 -0.13 0.08 -0.04 1.64 0.88 1preA1 LEU 123 HG -0.13 0.20 -0.05 -0.04 1.64 1.62 1preA1 LEU 123 HD13 -0.86 -0.02 -0.12 -0.04 0.93 -0.11 1preA1 LEU 123 HD23 -0.72 -0.02 -0.12 -0.04 0.89 -0.02 1preA1 GLY 124 H 0.03 0.29 -0.71 -0.55 8.43 7.49 1preA1 GLY 124 HA2 -0.03 0.15 0.31 -0.51 4.01 3.93 1preA1 GLY 124 HA3 -0.09 -0.05 0.80 -0.51 4.01 4.16 1preA1 TYR 125 H 0.16 0.44 0.01 -0.55 8.29 8.36 1preA1 TYR 125 HA -0.07 0.11 0.41 -0.75 4.56 4.26 1preA1 TYR 125 HB2 -0.03 0.54 0.08 -0.04 3.06 3.60 1preA1 TYR 125 HB3 -0.03 -0.03 -0.21 -0.04 2.98 2.68 1preA1 TYR 125 HD2 -0.00 0.01 -0.22 -0.04 7.15 6.90 1preA1 TYR 125 HE2 0.17 0.06 -0.23 -0.04 6.85 6.81 1preA1 ALA 126 H -0.33 0.57 0.23 -0.55 8.40 8.32 1preA1 ALA 126 HA -0.41 0.09 0.80 -0.75 4.34 4.06 1preA1 ALA 126 HB3 -1.20 -0.01 -0.01 -0.04 1.41 0.14 1preA1 TRP 127 H -0.63 0.11 0.10 -0.55 7.97 7.00 1preA1 TRP 127 HA -0.00 -0.01 0.29 -0.75 4.62 4.14 1preA1 TRP 127 HB2 0.02 0.17 -0.06 -0.04 3.23 3.32 1preA1 TRP 127 HB3 0.03 0.04 0.04 -0.04 3.23 3.30 1preA1 TRP 127 HD1 0.12 0.18 -0.32 -0.04 7.22 7.16 1preA1 TRP 127 HE1 0.54 0.18 -0.29 -0.04 10.20 10.58 1preA1 TRP 127 HE3 0.02 0.01 -0.03 -0.04 7.59 7.55 1preA1 TRP 127 HZ2 0.23 -0.06 -0.13 -0.04 7.44 7.44 1preA1 TRP 127 HZ3 0.04 0.01 0.02 -0.04 7.13 7.16 1preA1 TRP 127 HH2 0.09 -0.06 0.10 -0.04 7.19 7.28 1preA1 VAL 128 H 0.02 0.11 -0.09 -0.55 8.24 7.73 1preA1 VAL 128 HA 0.05 0.19 0.71 -0.75 4.13 4.32 1preA1 VAL 128 HB -0.07 -0.02 0.08 -0.04 2.12 2.08 1preA1 VAL 128 HG13 -0.09 0.01 0.09 -0.04 0.97 0.94 1preA1 VAL 128 HG23 0.01 0.02 -0.34 -0.04 0.95 0.60 1preA1 GLY 129 H 0.10 0.55 -0.12 -0.55 8.43 8.41 1preA1 GLY 129 HA2 0.01 0.01 0.43 -0.51 4.01 3.94 1preA1 GLY 129 HA3 0.02 0.10 0.25 -0.51 4.01 3.87 1preA1 GLY 130 H 0.05 0.20 0.11 -0.55 8.43 8.25 1preA1 GLY 130 HA2 0.05 0.20 1.03 -0.51 4.01 4.77 1preA1 GLY 130 HA3 0.07 0.15 0.56 -0.51 4.01 4.28 1preA1 ASN 131 H -0.05 0.75 0.28 -0.55 8.53 8.96 1preA1 ASN 131 HA -0.12 0.04 0.37 -0.75 4.76 4.30 1preA1 ASN 131 HB2 -0.31 0.08 0.11 -0.04 2.88 2.72 1preA1 ASN 131 HB3 -0.34 -0.04 0.05 -0.04 2.79 2.41 1preA1 ASN 131 HD21 -0.10 -0.04 -0.39 -0.04 7.03 6.45 1preA1 ASN 131 HD22 -0.12 0.28 -0.93 -0.04 7.74 6.93 1preA1 HIS 132 H -0.01 0.01 -0.29 -0.55 8.41 7.58 1preA1 HIS 132 HA 0.01 0.23 0.72 -0.75 4.63 4.83 1preA1 HIS 132 HB2 0.02 -0.06 0.06 -0.04 3.26 3.25 1preA1 HIS 132 HB3 0.02 -0.02 0.19 -0.04 3.20 3.35 1preA1 HIS 132 HD2 0.02 -0.03 0.04 -0.04 6.97 6.95 1preA1 HIS 132 HE1 0.01 -0.05 -0.12 -0.04 7.75 7.55 1preA1 SER 133 H 0.02 0.73 -0.25 -0.55 8.46 8.42 1preA1 SER 133 HA 0.04 0.16 0.77 -0.75 4.49 4.71 1preA1 SER 133 HB2 0.09 0.04 -0.09 -0.04 3.95 3.96 1preA1 SER 133 HB3 0.07 0.00 -0.11 -0.04 3.93 3.85 1preA1 GLN 134 H -0.12 0.10 0.12 -0.55 8.47 8.03 1preA1 GLN 134 HA -0.08 0.35 1.08 -0.75 4.36 4.95 1preA1 GLN 134 HB2 -0.29 -0.00 0.22 -0.04 2.15 2.04 1preA1 GLN 134 HB3 -0.12 0.05 0.07 -0.04 2.02 1.98 1preA1 GLN 134 HG2 -0.18 -0.04 0.02 -0.04 2.40 2.16 1preA1 GLN 134 HG3 -0.60 -0.00 -0.02 -0.04 2.39 1.73 1preA1 GLN 134 HE21 -0.04 -0.01 -0.01 -0.04 6.97 6.88 1preA1 GLN 134 HE22 -0.07 -0.01 -0.01 -0.04 7.69 7.56 1preA1 TYR 135 H 0.04 0.02 -0.09 -0.55 8.29 7.70 1preA1 TYR 135 HA -0.04 0.29 1.05 -0.75 4.56 5.11 1preA1 TYR 135 HB2 -0.00 -0.04 -0.00 -0.04 3.06 2.97 1preA1 TYR 135 HB3 -0.00 0.07 0.07 -0.04 2.98 3.08 1preA1 TYR 135 HD2 0.02 -0.01 0.01 -0.04 7.15 7.13 1preA1 TYR 135 HE2 0.03 0.01 -0.02 -0.04 6.85 6.82 1preA1 VAL 136 H -0.06 0.11 0.10 -0.55 8.24 7.84 1preA1 VAL 136 HA -0.23 0.22 0.49 -0.75 4.13 3.85 1preA1 VAL 136 HB -1.06 -0.04 0.09 -0.04 2.12 1.06 1preA1 VAL 136 HG13 -0.80 0.03 -0.15 -0.04 0.97 0.01 1preA1 VAL 136 HG23 -0.80 0.01 -0.00 -0.04 0.95 0.11 1preA1 GLY 137 H -0.19 0.61 0.27 -0.55 8.43 8.56 1preA1 GLY 137 HA2 -0.08 0.02 0.22 -0.51 4.01 3.66 1preA1 GLY 137 HA3 -0.11 0.02 0.28 -0.51 4.01 3.69 1preA1 GLU 138 H -0.01 0.27 -0.25 -0.55 8.60 8.07 1preA1 GLU 138 HA 0.03 0.19 0.90 -0.75 4.29 4.65 1preA1 GLU 138 HB2 0.09 -0.00 -0.01 -0.04 2.09 2.12 1preA1 GLU 138 HB3 0.07 -0.07 0.08 -0.04 1.99 2.04 1preA1 GLU 138 HG2 0.04 0.05 -0.14 -0.04 2.34 2.25 1preA1 GLU 138 HG3 0.05 0.25 -0.41 -0.04 2.34 2.19 1preA1 ASP 139 H 0.05 0.17 0.11 -0.55 8.40 8.18 1preA1 ASP 139 HA 0.07 0.09 0.35 -0.75 4.63 4.39 1preA1 ASP 139 HB2 0.11 0.07 -0.11 -0.04 2.71 2.74 1preA1 ASP 139 HB3 0.09 0.02 -0.12 -0.04 2.70 2.64 1preA1 MET 140 H 0.05 0.10 -0.18 -0.55 8.47 7.90 1preA1 MET 140 HA 0.06 0.10 0.65 -0.75 4.52 4.58 1preA1 MET 140 HB2 0.04 -0.03 -0.23 -0.04 2.15 1.89 1preA1 MET 140 HB3 0.05 0.01 -0.26 -0.04 2.03 1.79 1preA1 MET 140 HG2 0.02 -0.07 -0.68 -0.04 2.63 1.86 1preA1 MET 140 HG3 0.01 0.06 -0.28 -0.04 2.56 2.32 1preA1 MET 140 HE3 0.02 0.00 -0.28 -0.04 2.10 1.81 1preA1 ASP 141 H 0.07 1.09 0.37 -0.55 8.40 9.39 1preA1 ASP 141 HA 0.09 0.15 0.94 -0.75 4.63 5.06 1preA1 ASP 141 HB2 0.09 0.09 0.10 -0.04 2.71 2.94 1preA1 ASP 141 HB3 0.10 0.02 -0.09 -0.04 2.70 2.68 1preA1 VAL 142 H 0.14 0.15 0.18 -0.55 8.24 8.16 1preA1 VAL 142 HA 0.15 0.39 1.07 -0.75 4.13 4.99 1preA1 VAL 142 HB 0.04 0.04 -0.05 -0.04 2.12 2.11 1preA1 VAL 142 HG13 -0.03 0.01 -0.04 -0.04 0.97 0.86 1preA1 VAL 142 HG23 0.11 -0.02 -0.23 -0.04 0.95 0.77 1preA1 THR 143 H 0.26 0.44 0.31 -0.55 8.28 8.74 1preA1 THR 143 HA 0.34 0.11 0.92 -0.75 4.39 5.00 1preA1 THR 143 HB 0.10 0.02 0.06 -0.04 4.32 4.45 1preA1 THR 143 HG23 0.14 -0.00 -0.38 -0.04 1.22 0.93 1preA1 ARG 144 H 0.04 0.08 0.16 -0.55 8.46 8.19 1preA1 ARG 144 HA -0.86 0.10 0.46 -0.75 4.34 3.28 1preA1 ARG 144 HB2 -0.29 -0.05 0.17 -0.04 1.90 1.69 1preA1 ARG 144 HB3 -0.29 -0.01 -0.05 -0.04 1.80 1.41 1preA1 ARG 144 HG2 -1.47 -0.03 0.03 -0.04 1.67 0.17 1preA1 ARG 144 HG3 -0.46 -0.05 0.03 -0.04 1.67 1.15 1preA1 ARG 144 HD2 -0.45 0.03 0.05 -0.04 3.22 2.82 1preA1 ARG 144 HD3 -1.13 0.15 0.11 -0.04 3.22 2.31 1preA1 ASP 145 H -0.36 0.48 0.10 -0.55 8.40 8.08 1preA1 ASP 145 HA -0.08 -0.01 0.47 -0.75 4.63 4.25 1preA1 ASP 145 HB2 -0.01 0.17 -0.11 -0.04 2.71 2.72 1preA1 ASP 145 HB3 0.00 0.00 -0.13 -0.04 2.70 2.54 1preA1 GLY 146 H -0.09 0.07 0.11 -0.55 8.43 7.98 1preA1 GLY 146 HA2 -0.04 0.02 0.32 -0.51 4.01 3.80 1preA1 GLY 146 HA3 -0.02 0.12 0.46 -0.51 4.01 4.06 1preA1 ASP 147 H 0.02 0.15 0.08 -0.55 8.40 8.10 1preA1 ASP 147 HA -0.07 0.20 0.92 -0.75 4.63 4.93 1preA1 ASP 147 HB2 0.02 -0.02 0.07 -0.04 2.71 2.74 1preA1 ASP 147 HB3 0.08 0.00 0.23 -0.04 2.70 2.96 1preA1 GLY 148 H -0.12 0.49 -0.55 -0.55 8.43 7.71 1preA1 GLY 148 HA2 0.48 0.01 0.53 -0.51 4.01 4.52 1preA1 GLY 148 HA3 0.20 0.05 0.48 -0.51 4.01 4.22 1preA1 TRP 149 H 0.48 0.48 0.36 -0.55 7.97 8.75 1preA1 TRP 149 HA 0.09 0.22 0.83 -0.75 4.62 5.01 1preA1 TRP 149 HB2 0.05 -0.02 -0.04 -0.04 3.23 3.18 1preA1 TRP 149 HB3 0.08 -0.04 -0.04 -0.04 3.23 3.19 1preA1 TRP 149 HD1 0.16 -0.02 -0.28 -0.04 7.22 7.03 1preA1 TRP 149 HE1 -0.09 -0.07 -0.22 -0.04 10.20 9.77 1preA1 TRP 149 HE3 0.22 -0.00 -0.38 -0.04 7.59 7.40 1preA1 TRP 149 HZ2 0.10 -0.01 -0.05 -0.04 7.44 7.44 1preA1 TRP 149 HZ3 0.55 0.01 -0.09 -0.04 7.13 7.56 1preA1 TRP 149 HH2 0.20 -0.01 -0.04 -0.04 7.19 7.29 1preA1 VAL 150 H 0.31 0.24 0.26 -0.55 8.24 8.50 1preA1 VAL 150 HA 0.18 0.20 0.94 -0.75 4.13 4.70 1preA1 VAL 150 HB 0.12 0.04 0.14 -0.04 2.12 2.38 1preA1 VAL 150 HG13 0.09 -0.01 -0.15 -0.04 0.97 0.86 1preA1 VAL 150 HG23 0.10 0.02 -0.25 -0.04 0.95 0.78 1preA1 ILE 151 H 0.14 0.66 0.33 -0.55 8.25 8.83 1preA1 ILE 151 HA 0.11 0.28 0.84 -0.75 4.18 4.65 1preA1 ILE 151 HB 0.11 0.02 0.21 -0.04 1.89 2.19 1preA1 ILE 151 HG12 0.14 0.02 -0.05 -0.04 1.49 1.56 1preA1 ILE 151 HG13 0.07 -0.01 -0.08 -0.04 1.21 1.14 1preA1 ILE 151 HG23 0.06 -0.01 -0.16 -0.04 0.93 0.77 1preA1 ILE 151 HD13 0.17 -0.04 -0.10 -0.04 0.88 0.87 1preA1 ARG 152 H 0.08 0.38 0.26 -0.55 8.46 8.63 1preA1 ARG 152 HA 0.07 0.19 0.60 -0.75 4.34 4.44 1preA1 ARG 152 HB2 0.08 0.12 0.10 -0.04 1.90 2.16 1preA1 ARG 152 HB3 0.08 -0.08 -0.34 -0.04 1.80 1.42 1preA1 ARG 152 HG2 0.07 -0.05 -0.10 -0.04 1.67 1.54 1preA1 ARG 152 HG3 0.08 0.03 -0.01 -0.04 1.67 1.73 1preA1 ARG 152 HD2 0.08 0.03 -0.24 -0.04 3.22 3.05 1preA1 ARG 152 HD3 0.07 -0.09 -0.12 -0.04 3.22 3.04 1preA1 GLY 153 H 0.07 0.26 0.17 -0.55 8.43 8.38 1preA1 GLY 153 HA2 0.06 -0.03 0.40 -0.51 4.01 3.93 1preA1 GLY 153 HA3 0.07 0.45 0.28 -0.51 4.01 4.29 1preA1 ASN 154 H 0.08 0.80 0.50 -0.55 8.53 9.35 1preA1 ASN 154 HA 0.07 0.03 0.56 -0.75 4.76 4.67 1preA1 ASN 154 HB2 0.10 0.03 0.02 -0.04 2.88 2.99 1preA1 ASN 154 HB3 0.16 0.01 0.26 -0.04 2.79 3.17 1preA1 ASN 154 HD21 0.09 -0.01 0.02 -0.04 7.03 7.09 1preA1 ASN 154 HD22 0.08 0.06 0.02 -0.04 7.74 7.86 1preA1 ASN 155 H 0.04 0.12 0.20 -0.55 8.53 8.35 1preA1 ASN 155 HA -0.03 0.21 0.79 -0.75 4.76 4.98 1preA1 ASN 155 HB2 0.02 0.07 0.10 -0.04 2.88 3.03 1preA1 ASN 155 HB3 0.01 -0.04 0.07 -0.04 2.79 2.78 1preA1 ASN 155 HD21 -0.04 0.00 0.15 -0.04 7.03 7.11 1preA1 ASN 155 HD22 -0.00 -0.02 0.08 -0.04 7.74 7.75 1preA1 ASP 156 H 0.08 -0.02 -0.17 -0.55 8.40 7.73 1preA1 ASP 156 HA 0.03 0.06 0.45 -0.75 4.63 4.42 1preA1 ASP 156 HB2 0.24 -0.02 0.03 -0.04 2.71 2.91 1preA1 ASP 156 HB3 0.10 0.01 0.02 -0.04 2.70 2.79 1preA1 GLY 157 H 0.01 0.10 0.23 -0.55 8.43 8.23 1preA1 GLY 157 HA2 0.00 -0.04 0.32 -0.51 4.01 3.78 1preA1 GLY 157 HA3 -0.06 0.17 0.76 -0.51 4.01 4.37 1preA1 GLY 158 H -0.08 0.36 0.23 -0.55 8.43 8.39 1preA1 GLY 158 HA2 -0.07 0.16 0.63 -0.51 4.01 4.21 1preA1 GLY 158 HA3 -0.06 -0.01 0.26 -0.51 4.01 3.69 1preA1 CYS 159 H -0.11 0.14 0.11 -0.55 8.50 8.09 1preA1 CYS 159 HA -0.11 0.23 0.80 -0.75 4.58 4.75 1preA1 CYS 159 HB2 -0.27 -0.02 0.07 -0.04 2.97 2.71 1preA1 CYS 159 HB3 -0.19 0.13 -0.23 -0.04 2.97 2.64 1preA1 ASP 160 H -0.13 0.29 0.14 -0.55 8.40 8.15 1preA1 ASP 160 HA -0.03 0.15 0.99 -0.75 4.63 4.98 1preA1 ASP 160 HB2 0.05 0.04 0.13 -0.04 2.71 2.89 1preA1 ASP 160 HB3 0.06 -0.01 0.00 -0.04 2.70 2.71 1preA1 GLY 161 H 0.02 0.11 0.04 -0.55 8.43 8.05 1preA1 GLY 161 HA2 0.29 -0.02 0.34 -0.51 4.01 4.12 1preA1 GLY 161 HA3 0.27 0.31 0.88 -0.51 4.01 4.96 1preA1 TYR 162 H 0.45 0.14 0.11 -0.55 8.29 8.45 1preA1 TYR 162 HA 0.08 -0.00 0.43 -0.75 4.56 4.32 1preA1 TYR 162 HB2 0.09 0.01 0.13 -0.04 3.06 3.24 1preA1 TYR 162 HB3 0.22 0.01 0.16 -0.04 2.98 3.33 1preA1 TYR 162 HD2 0.12 -0.02 -0.15 -0.04 7.15 7.07 1preA1 TYR 162 HE2 -0.29 0.04 -0.05 -0.04 6.85 6.51 1preA1 ARG 163 H -0.30 0.10 0.20 -0.55 8.46 7.91 1preA1 ARG 163 HA -0.17 -0.03 0.33 -0.75 4.34 3.71 1preA1 ARG 163 HB2 0.18 0.19 -0.10 -0.04 1.90 2.13 1preA1 ARG 163 HB3 0.02 0.00 0.19 -0.04 1.80 1.97 1preA1 ARG 163 HG2 -0.55 -0.02 0.04 -0.04 1.67 1.10 1preA1 ARG 163 HG3 -1.90 -0.07 -0.15 -0.04 1.67 -0.50 1preA1 ARG 163 HD2 -0.32 -0.00 -0.02 -0.04 3.22 2.84 1preA1 ARG 163 HD3 -0.47 0.07 -0.05 -0.04 3.22 2.74 1preA1 CYS 164 H -0.28 0.50 -0.48 -0.55 8.50 7.70 1preA1 CYS 164 HA -2.55 0.14 0.06 -0.75 4.58 1.48 1preA1 CYS 164 HB2 -1.54 0.00 0.00 -0.04 2.97 1.39 1preA1 CYS 164 HB3 -1.92 0.02 -0.17 -0.04 2.97 0.86 1preA1 GLY 165 H -0.22 -0.01 -0.77 -0.55 8.43 6.88 1preA1 GLY 165 HA2 -0.17 0.18 0.63 -0.51 4.01 4.14 1preA1 GLY 165 HA3 -0.12 -0.04 0.22 -0.51 4.01 3.56 1preA1 ASP 166 H -0.04 0.64 -0.26 -0.55 8.40 8.20 1preA1 ASP 166 HA 0.11 0.14 0.86 -0.75 4.63 4.98 1preA1 ASP 166 HB2 0.55 0.17 0.22 -0.04 2.71 3.62 1preA1 ASP 166 HB3 0.37 -0.04 0.17 -0.04 2.70 3.17 1preA1 LYS 167 H 0.08 0.14 -0.30 -0.55 8.42 7.79 1preA1 LYS 167 HA 0.27 0.17 0.54 -0.75 4.32 4.54 1preA1 LYS 167 HB2 0.10 -0.07 0.05 -0.04 1.87 1.90 1preA1 LYS 167 HB3 0.12 0.05 0.28 -0.04 1.79 2.20 1preA1 LYS 167 HG2 0.04 -0.04 -0.04 -0.04 1.46 1.37 1preA1 LYS 167 HG3 0.05 0.06 -0.04 -0.04 1.46 1.49 1preA1 LYS 167 HD2 0.13 0.09 0.05 -0.04 1.69 1.93 1preA1 LYS 167 HD3 0.07 -0.03 -0.11 -0.04 1.68 1.58 1preA1 LYS 167 HE2 -0.15 0.09 0.00 -0.04 2.99 2.90 1preA1 LYS 167 HE3 -0.07 -0.09 -0.01 -0.04 2.99 2.78 1preA1 THR 168 H 0.15 0.36 0.27 -0.55 8.28 8.51 1preA1 THR 168 HA 0.15 0.14 0.78 -0.75 4.39 4.70 1preA1 THR 168 HB 0.05 -0.13 -0.06 -0.04 4.32 4.14 1preA1 THR 168 HG23 -0.03 0.01 -0.23 -0.04 1.22 0.93 1preA1 ALA 169 H 0.08 0.62 0.42 -0.55 8.40 8.98 1preA1 ALA 169 HA 0.07 0.34 1.13 -0.75 4.34 5.13 1preA1 ALA 169 HB3 0.08 -0.03 0.01 -0.04 1.41 1.43 1preA1 ILE 170 H 0.06 0.61 0.30 -0.55 8.25 8.67 1preA1 ILE 170 HA 0.02 0.19 0.85 -0.75 4.18 4.48 1preA1 ILE 170 HB 0.07 -0.06 0.19 -0.04 1.89 2.04 1preA1 ILE 170 HG12 -0.05 0.03 -0.12 -0.04 1.49 1.32 1preA1 ILE 170 HG13 -0.04 -0.01 -0.26 -0.04 1.21 0.86 1preA1 ILE 170 HG23 0.07 -0.02 -0.18 -0.04 0.93 0.77 1preA1 ILE 170 HD13 -0.02 0.01 -0.13 -0.04 0.88 0.71 1preA1 LYS 171 H 0.08 0.76 0.35 -0.55 8.42 9.05 1preA1 LYS 171 HA 0.14 0.19 1.15 -0.75 4.32 5.04 1preA1 LYS 171 HB2 0.08 -0.09 0.10 -0.04 1.87 1.92 1preA1 LYS 171 HB3 0.10 0.07 0.04 -0.04 1.79 1.96 1preA1 LYS 171 HG2 0.08 -0.01 -0.08 -0.04 1.46 1.40 1preA1 LYS 171 HG3 0.07 0.00 -0.25 -0.04 1.46 1.25 1preA1 LYS 171 HD2 0.05 0.06 -0.08 -0.04 1.69 1.69 1preA1 LYS 171 HD3 0.05 -0.06 -0.06 -0.04 1.68 1.57 1preA1 LYS 171 HE2 0.05 -0.03 -0.07 -0.04 2.99 2.90 1preA1 LYS 171 HE3 0.06 0.04 -0.06 -0.04 2.99 2.99 1preA1 VAL 172 H 0.21 0.36 0.24 -0.55 8.24 8.50 1preA1 VAL 172 HA 0.14 0.38 0.98 -0.75 4.13 4.88 1preA1 VAL 172 HB 0.25 -0.13 0.12 -0.04 2.12 2.32 1preA1 VAL 172 HG13 -0.12 0.02 0.01 -0.04 0.97 0.83 1preA1 VAL 172 HG23 0.22 0.02 -0.10 -0.04 0.95 1.05 1preA1 SER 173 H -0.00 0.52 0.36 -0.55 8.46 8.79 1preA1 SER 173 HA 0.28 0.11 0.64 -0.75 4.49 4.77 1preA1 SER 173 HB2 0.11 -0.06 0.12 -0.04 3.95 4.09 1preA1 SER 173 HB3 0.12 0.11 -0.39 -0.04 3.93 3.73 1preA1 ASN 174 H 0.12 0.18 0.19 -0.55 8.53 8.47 1preA1 ASN 174 HA 0.07 0.05 0.36 -0.75 4.76 4.48 1preA1 ASN 174 HB2 -0.02 0.04 -0.12 -0.04 2.88 2.74 1preA1 ASN 174 HB3 -0.02 0.05 0.25 -0.04 2.79 3.02 1preA1 ASN 174 HD21 -0.00 -0.00 -0.05 -0.04 7.03 6.94 1preA1 ASN 174 HD22 -0.02 0.01 -0.06 -0.04 7.74 7.63 1preA1 PHE 175 H 0.38 0.01 -0.13 -0.55 8.34 8.05 1preA1 PHE 175 HA 0.01 0.23 0.56 -0.75 4.62 4.66 1preA1 PHE 175 HB2 0.01 -0.08 0.04 -0.04 3.15 3.08 1preA1 PHE 175 HB3 -0.38 0.03 -0.10 -0.04 3.06 2.56 1preA1 PHE 175 HD2 0.06 0.04 -0.06 -0.04 7.28 7.27 1preA1 PHE 175 HE2 -0.03 0.03 -0.14 -0.04 7.38 7.21 1preA1 PHE 175 HZ -0.19 -0.00 -0.08 -0.04 7.32 7.00 1preA1 ALA 176 H -0.13 0.93 0.56 -0.55 8.40 9.21 1preA1 ALA 176 HA -0.11 0.06 0.72 -0.75 4.34 4.26 1preA1 ALA 176 HB3 -0.03 0.02 -0.00 -0.04 1.41 1.36 1preA1 TYR 177 H 0.14 0.26 0.09 -0.55 8.29 8.23 1preA1 TYR 177 HA 0.08 0.40 0.79 -0.75 4.56 5.07 1preA1 TYR 177 HB2 0.06 -0.08 -0.03 -0.04 3.06 2.97 1preA1 TYR 177 HB3 0.05 -0.02 -0.15 -0.04 2.98 2.82 1preA1 TYR 177 HD2 0.09 0.07 -0.16 -0.04 7.15 7.11 1preA1 TYR 177 HE2 0.07 0.02 -0.14 -0.04 6.85 6.75 1preA1 ASN 178 H 0.08 0.49 0.20 -0.55 8.53 8.76 1preA1 ASN 178 HA 0.07 0.21 0.99 -0.75 4.76 5.27 1preA1 ASN 178 HB2 0.04 0.01 -0.02 -0.04 2.88 2.87 1preA1 ASN 178 HB3 0.02 0.02 0.19 -0.04 2.79 2.98 1preA1 ASN 178 HD21 -0.01 -0.05 0.00 -0.04 7.03 6.93 1preA1 ASN 178 HD22 -0.01 -0.06 -0.15 -0.04 7.74 7.48 1preA1 LEU 179 H -0.01 1.09 0.46 -0.55 8.37 9.36 1preA1 LEU 179 HA -0.12 0.03 0.60 -0.75 4.35 4.10 1preA1 LEU 179 HB2 -0.23 0.01 -0.04 -0.04 1.64 1.35 1preA1 LEU 179 HB3 -0.22 -0.01 -0.04 -0.04 1.64 1.32 1preA1 LEU 179 HG -0.36 0.02 -0.10 -0.04 1.64 1.15 1preA1 LEU 179 HD13 -0.96 -0.01 -0.15 -0.04 0.93 -0.24 1preA1 LEU 179 HD23 -1.04 -0.00 -0.22 -0.04 0.89 -0.41 1preA1 ASP 180 H -0.11 0.62 0.36 -0.55 8.40 8.71 1preA1 ASP 180 HA -0.13 0.18 0.90 -0.75 4.63 4.83 1preA1 ASP 180 HB2 -0.05 0.04 0.07 -0.04 2.71 2.72 1preA1 ASP 180 HB3 -0.05 0.06 0.26 -0.04 2.70 2.92 1preA1 PRO 181 HA -0.51 0.04 0.35 -0.51 4.44 3.82 1preA1 PRO 181 HB2 -0.30 0.03 0.03 -0.04 2.28 2.00 1preA1 PRO 181 HB3 -0.81 0.04 0.05 -0.04 2.02 1.26 1preA1 PRO 181 HG2 -0.34 0.07 0.03 -0.04 2.03 1.75 1preA1 PRO 181 HG3 -1.22 0.04 0.02 -0.04 2.03 0.83 1preA1 PRO 181 HD2 -0.19 0.09 0.24 -0.04 3.68 3.78 1preA1 PRO 181 HD3 -0.26 0.45 0.15 -0.04 3.65 3.94 1preA1 ASP 182 H -0.12 0.11 -0.27 -0.55 8.40 7.57 1preA1 ASP 182 HA -0.06 0.12 0.47 -0.75 4.63 4.41 1preA1 ASP 182 HB2 -0.06 0.01 -0.00 -0.04 2.71 2.62 1preA1 ASP 182 HB3 -0.05 0.05 0.17 -0.04 2.70 2.84 1preA1 SER 183 H 0.00 0.33 -0.50 -0.55 8.46 7.75 1preA1 SER 183 HA -0.05 0.22 0.83 -0.75 4.49 4.73 1preA1 SER 183 HB2 -0.04 -0.02 0.05 -0.04 3.95 3.91 1preA1 SER 183 HB3 -0.03 -0.02 0.02 -0.04 3.93 3.86 1preA1 PHE 184 H 0.05 0.26 -0.05 -0.55 8.34 8.05 1preA1 PHE 184 HA -0.73 -0.00 0.44 -0.75 4.62 3.57 1preA1 PHE 184 HB2 -0.29 0.07 0.19 -0.04 3.15 3.08 1preA1 PHE 184 HB3 -0.21 -0.01 0.04 -0.04 3.06 2.83 1preA1 PHE 184 HD2 -0.76 -0.02 -0.07 -0.04 7.28 6.38 1preA1 PHE 184 HE2 0.04 -0.04 -0.14 -0.04 7.38 7.21 1preA1 PHE 184 HZ 0.17 -0.03 -0.18 -0.04 7.32 7.24 1preA1 LYS 185 H -0.97 0.38 0.39 -0.55 8.42 7.66 1preA1 LYS 185 HA -0.67 0.04 0.59 -0.75 4.32 3.52 1preA1 LYS 185 HB2 -0.29 0.15 0.01 -0.04 1.87 1.70 1preA1 LYS 185 HB3 -0.29 0.04 -0.00 -0.04 1.79 1.49 1preA1 LYS 185 HG2 -0.20 -0.05 -0.04 -0.04 1.46 1.13 1preA1 LYS 185 HG3 -0.25 -0.06 -0.23 -0.04 1.46 0.88 1preA1 LYS 185 HD2 -0.52 -0.25 0.26 -0.04 1.69 1.13 1preA1 LYS 185 HD3 -0.39 0.06 0.18 -0.04 1.68 1.49 1preA1 LYS 185 HE2 -0.17 -0.04 0.01 -0.04 2.99 2.74 1preA1 LYS 185 HE3 -0.20 0.04 0.03 -0.04 2.99 2.81 1preA1 HIS 186 H -0.80 0.28 0.23 -0.55 8.41 7.58 1preA1 HIS 186 HA -0.11 0.14 0.94 -0.75 4.63 4.84 1preA1 HIS 186 HB2 -0.02 0.07 0.08 -0.04 3.26 3.36 1preA1 HIS 186 HB3 -0.25 -0.07 -0.04 -0.04 3.20 2.80 1preA1 HIS 186 HD2 -0.22 0.00 -0.14 -0.04 6.97 6.57 1preA1 HIS 186 HE1 -0.11 -0.06 -0.00 -0.04 7.75 7.53 1preA1 GLY 187 H 0.22 0.48 0.19 -0.55 8.43 8.78 1preA1 GLY 187 HA2 0.04 0.11 0.51 -0.51 4.01 4.17 1preA1 GLY 187 HA3 0.10 -0.03 0.40 -0.51 4.01 3.96 1preA1 ASP 188 H 0.08 0.07 0.15 -0.55 8.40 8.16 1preA1 ASP 188 HA 0.08 0.05 0.47 -0.75 4.63 4.48 1preA1 ASP 188 HB2 0.07 -0.05 0.17 -0.04 2.71 2.86 1preA1 ASP 188 HB3 0.06 0.10 -0.05 -0.04 2.70 2.77 1preA1 VAL 189 H 0.05 0.11 0.20 -0.55 8.24 8.05 1preA1 VAL 189 HA 0.18 0.02 0.50 -0.75 4.13 4.08 1preA1 VAL 189 HB 0.13 0.00 0.03 -0.04 2.12 2.24 1preA1 VAL 189 HG13 -0.37 0.01 -0.00 -0.04 0.97 0.57 1preA1 VAL 189 HG23 0.02 -0.01 0.04 -0.04 0.95 0.96 1preA1 THR 190 H 0.16 0.27 0.50 -0.55 8.28 8.67 1preA1 THR 190 HA 0.07 0.06 0.59 -0.75 4.39 4.35 1preA1 THR 190 HB 0.07 0.04 -0.03 -0.04 4.32 4.37 1preA1 THR 190 HG23 0.05 -0.03 0.07 -0.04 1.22 1.27 1preA1 GLN 191 H 0.12 0.22 0.05 -0.55 8.47 8.31 1preA1 GLN 191 HA 0.05 0.12 0.68 -0.75 4.36 4.45 1preA1 GLN 191 HB2 0.04 0.10 -0.09 -0.04 2.15 2.16 1preA1 GLN 191 HB3 0.05 -0.05 -0.06 -0.04 2.02 1.91 1preA1 GLN 191 HG2 0.05 -0.02 -0.50 -0.04 2.40 1.88 1preA1 GLN 191 HG3 0.04 0.02 -0.18 -0.04 2.39 2.22 1preA1 GLN 191 HE21 -0.01 -0.01 -0.12 -0.04 6.97 6.79 1preA1 GLN 191 HE22 0.00 -0.01 -0.28 -0.04 7.69 7.36 1preA1 SER 192 H 0.06 0.29 0.17 -0.55 8.46 8.42 1preA1 SER 192 HA 0.08 0.25 0.81 -0.75 4.49 4.88 1preA1 SER 192 HB2 0.08 0.01 -0.24 -0.04 3.95 3.75 1preA1 SER 192 HB3 0.06 0.02 0.03 -0.04 3.93 3.99 1preA1 ASP 193 H 0.08 0.16 0.12 -0.55 8.40 8.21 1preA1 ASP 193 HA 0.05 -0.01 0.48 -0.75 4.63 4.40 1preA1 ASP 193 HB2 0.04 0.01 0.01 -0.04 2.71 2.74 1preA1 ASP 193 HB3 0.04 0.25 0.22 -0.04 2.70 3.17 1preA1 ARG 194 H 0.05 0.17 0.13 -0.55 8.46 8.26 1preA1 ARG 194 HA 0.08 0.26 0.88 -0.75 4.34 4.80 1preA1 ARG 194 HB2 0.08 -0.01 -0.04 -0.04 1.90 1.90 1preA1 ARG 194 HB3 0.02 -0.04 0.14 -0.04 1.80 1.88 1preA1 ARG 194 HG2 -0.01 -0.01 -0.35 -0.04 1.67 1.26 1preA1 ARG 194 HG3 -0.28 0.00 -0.15 -0.04 1.67 1.20 1preA1 ARG 194 HD2 -0.10 -0.02 -0.02 -0.04 3.22 3.03 1preA1 ARG 194 HD3 -0.50 -0.01 -0.08 -0.04 3.22 2.58 1preA1 GLN 195 H 0.08 0.81 0.40 -0.55 8.47 9.21 1preA1 GLN 195 HA 0.08 0.15 1.06 -0.75 4.36 4.90 1preA1 GLN 195 HB2 0.04 0.06 -0.04 -0.04 2.15 2.17 1preA1 GLN 195 HB3 0.04 -0.02 -0.03 -0.04 2.02 1.98 1preA1 GLN 195 HG2 0.05 0.02 0.28 -0.04 2.40 2.70 1preA1 GLN 195 HG3 0.03 -0.00 -0.03 -0.04 2.39 2.35 1preA1 GLN 195 HE21 0.05 -0.12 0.02 -0.04 6.97 6.88 1preA1 GLN 195 HE22 0.06 0.87 0.45 -0.04 7.69 9.03 1preA1 LEU 196 H 0.07 0.15 0.15 -0.55 8.37 8.20 1preA1 LEU 196 HA -0.17 0.10 0.63 -0.75 4.35 4.15 1preA1 LEU 196 HB2 0.00 -0.01 0.09 -0.04 1.64 1.68 1preA1 LEU 196 HB3 -0.03 -0.00 0.17 -0.04 1.64 1.74 1preA1 LEU 196 HG -0.14 -0.00 -0.34 -0.04 1.64 1.11 1preA1 LEU 196 HD13 -0.48 0.08 0.11 -0.04 0.93 0.60 1preA1 LEU 196 HD23 -0.09 -0.01 -0.06 -0.04 0.89 0.68 1preA1 VAL 197 H -0.17 0.49 0.45 -0.55 8.24 8.47 1preA1 VAL 197 HA -0.03 0.09 0.65 -0.75 4.13 4.08 1preA1 VAL 197 HB -0.07 0.05 0.08 -0.04 2.12 2.15 1preA1 VAL 197 HG13 0.05 0.01 -0.07 -0.04 0.97 0.92 1preA1 VAL 197 HG23 0.05 0.03 -0.05 -0.04 0.95 0.94 1preA1 LYS 198 H -0.23 0.35 0.26 -0.55 8.42 8.24 1preA1 LYS 198 HA -0.12 0.10 0.46 -0.75 4.32 4.01 1preA1 LYS 198 HB2 -0.10 0.18 -0.09 -0.04 1.87 1.82 1preA1 LYS 198 HB3 -0.19 -0.04 -0.17 -0.04 1.79 1.35 1preA1 LYS 198 HG2 -0.18 -0.04 -0.28 -0.04 1.46 0.92 1preA1 LYS 198 HG3 -0.11 -0.07 0.03 -0.04 1.46 1.26 1preA1 LYS 198 HD2 -0.08 0.05 -0.07 -0.04 1.69 1.55 1preA1 LYS 198 HD3 -0.12 -0.03 -0.12 -0.04 1.68 1.36 1preA1 LYS 198 HE2 -0.06 -0.07 -0.06 -0.04 2.99 2.77 1preA1 LYS 198 HE3 -0.09 -0.01 -0.09 -0.04 2.99 2.76 1preA1 THR 199 H -0.13 0.24 0.05 -0.55 8.28 7.89 1preA1 THR 199 HA -0.22 0.24 1.06 -0.75 4.39 4.72 1preA1 THR 199 HB -0.11 -0.03 0.11 -0.04 4.32 4.25 1preA1 THR 199 HG23 -0.14 0.03 -0.25 -0.04 1.22 0.83 1preA1 VAL 200 H -0.19 0.30 0.15 -0.55 8.24 7.95 1preA1 VAL 200 HA -0.10 0.07 0.63 -0.75 4.13 3.97 1preA1 VAL 200 HB -0.09 0.14 0.10 -0.04 2.12 2.23 1preA1 VAL 200 HG13 -0.17 -0.01 -0.03 -0.04 0.97 0.73 1preA1 VAL 200 HG23 -0.10 -0.00 -0.22 -0.04 0.95 0.59 1preA1 VAL 201 H -0.09 0.17 0.31 -0.55 8.24 8.08 1preA1 VAL 201 HA -0.16 0.29 1.08 -0.75 4.13 4.59 1preA1 VAL 201 HB -0.10 -0.05 0.07 -0.04 2.12 2.00 1preA1 VAL 201 HG13 -0.25 0.01 0.16 -0.04 0.97 0.85 1preA1 VAL 201 HG23 -0.10 0.03 -0.09 -0.04 0.95 0.75 1preA1 GLY 202 H -0.33 0.39 0.33 -0.55 8.43 8.27 1preA1 GLY 202 HA2 -0.04 0.05 0.53 -0.51 4.01 4.05 1preA1 GLY 202 HA3 -0.07 -0.01 0.49 -0.51 4.01 3.92 1preA1 TRP 203 H 0.11 0.67 0.21 -0.55 7.97 8.42 1preA1 TRP 203 HA -0.01 0.14 0.84 -0.75 4.62 4.83 1preA1 TRP 203 HB2 -0.01 -0.06 0.08 -0.04 3.23 3.19 1preA1 TRP 203 HB3 -0.01 0.02 -0.16 -0.04 3.23 3.04 1preA1 TRP 203 HD1 -0.01 -0.06 -0.21 -0.04 7.22 6.90 1preA1 TRP 203 HE1 -0.01 -0.05 -0.06 -0.04 10.20 10.04 1preA1 TRP 203 HE3 -0.01 0.02 -0.63 -0.04 7.59 6.93 1preA1 TRP 203 HZ2 -0.01 -0.04 -0.02 -0.04 7.44 7.33 1preA1 TRP 203 HZ3 -0.01 0.18 -0.16 -0.04 7.13 7.10 1preA1 TRP 203 HH2 -0.01 -0.00 -0.01 -0.04 7.19 7.13 1preA1 ALA 204 H 0.10 0.84 0.27 -0.55 8.40 9.06 1preA1 ALA 204 HA 0.07 -0.01 0.65 -0.75 4.34 4.30 1preA1 ALA 204 HB3 0.04 -0.01 0.02 -0.04 1.41 1.42 1preA1 VAL 205 H 0.07 0.74 0.52 -0.55 8.24 9.01 1preA1 VAL 205 HA 0.06 0.20 1.17 -0.75 4.13 4.81 1preA1 VAL 205 HB 0.05 -0.04 0.05 -0.04 2.12 2.14 1preA1 VAL 205 HG13 -0.01 -0.03 -0.21 -0.04 0.97 0.68 1preA1 VAL 205 HG23 0.05 -0.01 -0.17 -0.04 0.95 0.78 1preA1 ASN 206 H 0.00 0.61 0.32 -0.55 8.53 8.92 1preA1 ASN 206 HA -0.04 0.06 1.12 -0.75 4.76 5.15 1preA1 ASN 206 HB2 -0.05 -0.03 -0.14 -0.04 2.88 2.62 1preA1 ASN 206 HB3 -0.02 0.16 -0.02 -0.04 2.79 2.86 1preA1 ASN 206 HD21 -0.06 0.03 -0.15 -0.04 7.03 6.81 1preA1 ASN 206 HD22 -0.09 -0.00 -0.03 -0.04 7.74 7.58 1preA1 ASP 207 H -0.03 0.20 2.54 -0.55 8.40 10.56 1preA1 ASP 207 HA -0.02 0.22 1.13 -0.75 4.63 5.20 1preA1 ASP 207 HB2 -0.02 0.06 -0.19 -0.04 2.71 2.52 1preA1 ASP 207 HB3 -0.02 0.02 0.00 -0.04 2.70 2.66 1preA1 PRO 211 HA -0.01 0.12 -0.24 -0.51 4.44 3.80 1preA1 PRO 211 HB2 0.00 -0.04 -0.29 -0.04 2.28 1.91 1preA1 PRO 211 HB3 0.00 -0.13 -0.17 -0.04 2.02 1.68 1preA1 PRO 211 HG2 0.01 -0.02 -0.18 -0.04 2.03 1.80 1preA1 PRO 211 HG3 0.01 -0.02 -0.09 -0.04 2.03 1.88 1preA1 PRO 211 HD2 0.00 -0.01 0.02 -0.04 3.68 3.65 1preA1 PRO 211 HD3 0.00 -0.06 0.06 -0.04 3.65 3.62 1preA1 GLN 212 H -0.02 0.45 -0.01 -0.55 8.47 8.35 1preA1 GLN 212 HA -0.02 0.11 0.72 -0.75 4.36 4.41 1preA1 GLN 212 HB2 -0.12 0.02 -0.19 -0.04 2.15 1.82 1preA1 GLN 212 HB3 -0.19 -0.07 -0.02 -0.04 2.02 1.70 1preA1 GLN 212 HG2 -0.59 0.03 -0.13 -0.04 2.40 1.68 1preA1 GLN 212 HG3 -0.11 0.00 0.08 -0.04 2.39 2.32 1preA1 GLN 212 HE21 -0.15 0.34 -0.15 -0.04 6.97 6.97 1preA1 GLN 212 HE22 -0.14 -0.07 -0.06 -0.04 7.69 7.38 1preA1 SER 213 H 0.08 0.20 0.08 -0.55 8.46 8.28 1preA1 SER 213 HA 0.07 0.41 0.83 -0.75 4.49 5.05 1preA1 SER 213 HB2 0.06 0.01 0.02 -0.04 3.95 4.00 1preA1 SER 213 HB3 0.06 -0.08 0.21 -0.04 3.93 4.08 1preA1 GLY 214 H 0.09 0.19 0.13 -0.55 8.43 8.29 1preA1 GLY 214 HA2 0.05 0.03 0.32 -0.51 4.01 3.90 1preA1 GLY 214 HA3 0.07 0.09 0.42 -0.51 4.01 4.08 1preA1 TYR 215 H 0.22 0.13 -0.39 -0.55 8.29 7.70 1preA1 TYR 215 HA 0.01 0.16 0.86 -0.75 4.56 4.84 1preA1 TYR 215 HB2 0.02 0.01 -0.15 -0.04 3.06 2.89 1preA1 TYR 215 HB3 0.02 -0.03 -0.16 -0.04 2.98 2.77 1preA1 TYR 215 HD2 0.01 0.38 -0.15 -0.04 7.15 7.35 1preA1 TYR 215 HE2 0.01 -0.06 -0.02 -0.04 6.85 6.74 1preA1 ASP 216 H 0.04 0.61 0.25 -0.55 8.40 8.75 1preA1 ASP 216 HA 0.06 0.44 1.23 -0.75 4.63 5.61 1preA1 ASP 216 HB2 0.01 0.08 0.07 -0.04 2.71 2.83 1preA1 ASP 216 HB3 0.03 -0.04 -0.10 -0.04 2.70 2.55 1preA1 VAL 217 H 0.06 0.42 0.27 -0.55 8.24 8.44 1preA1 VAL 217 HA 0.06 0.29 0.77 -0.75 4.13 4.49 1preA1 VAL 217 HB 0.03 0.00 -0.01 -0.04 2.12 2.10 1preA1 VAL 217 HG13 0.05 0.00 -0.09 -0.04 0.97 0.89 1preA1 VAL 217 HG23 0.02 -0.01 -0.02 -0.04 0.95 0.90 1preA1 THR 218 H 0.04 0.63 0.42 -0.55 8.28 8.83 1preA1 THR 218 HA 0.04 0.32 1.26 -0.75 4.39 5.26 1preA1 THR 218 HB 0.03 -0.07 0.08 -0.04 4.32 4.32 1preA1 THR 218 HG23 0.04 0.01 -0.14 -0.04 1.22 1.08 1preA1 LEU 219 H 0.06 0.86 0.34 -0.55 8.37 9.09 1preA1 LEU 219 HA 0.05 0.30 1.15 -0.75 4.35 5.10 1preA1 LEU 219 HB2 0.02 -0.04 -0.02 -0.04 1.64 1.56 1preA1 LEU 219 HB3 0.08 -0.09 0.20 -0.04 1.64 1.79 1preA1 LEU 219 HG 0.12 0.09 -0.42 -0.04 1.64 1.38 1preA1 LEU 219 HD13 -0.03 0.03 -0.12 -0.04 0.93 0.77 1preA1 LEU 219 HD23 -0.14 -0.02 -0.15 -0.04 0.89 0.53 1preA1 ARG 220 H 0.09 0.41 0.27 -0.55 8.46 8.68 1preA1 ARG 220 HA 0.12 0.28 1.16 -0.75 4.34 5.16 1preA1 ARG 220 HB2 0.05 -0.08 0.01 -0.04 1.90 1.85 1preA1 ARG 220 HB3 0.06 0.02 0.07 -0.04 1.80 1.91 1preA1 ARG 220 HG2 0.01 0.03 -0.02 -0.04 1.67 1.65 1preA1 ARG 220 HG3 0.02 0.06 0.00 -0.04 1.67 1.71 1preA1 ARG 220 HD2 0.02 -0.02 -0.06 -0.04 3.22 3.12 1preA1 ARG 220 HD3 0.01 -0.03 -0.09 -0.04 3.22 3.07 1preA1 TYR 221 H -0.02 0.53 0.36 -0.55 8.29 8.61 1preA1 TYR 221 HA 0.06 0.33 0.51 -0.75 4.56 4.70 1preA1 TYR 221 HB2 0.14 -0.05 0.03 -0.04 3.06 3.14 1preA1 TYR 221 HB3 0.07 -0.00 -0.29 -0.04 2.98 2.72 1preA1 TYR 221 HD2 0.16 0.06 -0.27 -0.04 7.15 7.06 1preA1 TYR 221 HE2 0.16 0.01 -0.13 -0.04 6.85 6.85 1preA1 ASP 222 H 0.29 0.23 0.13 -0.55 8.40 8.50 1preA1 ASP 222 HA -0.08 0.12 1.07 -0.75 4.63 4.98 1preA1 ASP 222 HB2 0.08 0.02 0.27 -0.04 2.71 3.03 1preA1 ASP 222 HB3 0.01 0.10 -0.02 -0.04 2.70 2.76 1preA1 THR 223 H -0.10 0.56 0.27 -0.55 8.28 8.46 1preA1 THR 223 HA 0.15 0.26 0.58 -0.75 4.39 4.62 1preA1 THR 223 HB 0.01 -0.06 -0.09 -0.04 4.32 4.14 1preA1 THR 223 HG23 0.16 -0.10 0.05 -0.04 1.22 1.29 1preA1 ALA 224 H 0.04 0.19 0.27 -0.55 8.40 8.35 1preA1 ALA 224 HA -0.00 0.21 0.78 -0.75 4.34 4.57 1preA1 ALA 224 HB3 -0.05 0.04 -0.01 -0.04 1.41 1.34 1preA1 THR 225 H 0.03 0.54 0.37 -0.55 8.28 8.67 1preA1 THR 225 HA 0.04 0.40 1.29 -0.75 4.39 5.36 1preA1 THR 225 HB 0.05 -0.02 -0.02 -0.04 4.32 4.28 1preA1 THR 225 HG23 0.01 -0.03 0.01 -0.04 1.22 1.18 1preA1 ASN 226 H 0.05 0.60 0.47 -0.55 8.53 9.11 1preA1 ASN 226 HA 0.05 0.38 1.26 -0.75 4.76 5.70 1preA1 ASN 226 HB2 -0.02 -0.06 0.22 -0.04 2.88 2.98 1preA1 ASN 226 HB3 -0.06 0.00 0.10 -0.04 2.79 2.80 1preA1 ASN 226 HD21 -0.02 0.01 -0.11 -0.04 7.03 6.87 1preA1 ASN 226 HD22 -0.02 -0.00 -0.04 -0.04 7.74 7.64 1preA1 TRP 227 H -0.15 0.55 0.45 -0.55 7.97 8.27 1preA1 TRP 227 HA -0.35 0.36 1.00 -0.75 4.62 4.87 1preA1 TRP 227 HB2 -0.58 0.04 0.15 -0.04 3.23 2.80 1preA1 TRP 227 HB3 -0.29 -0.03 -0.23 -0.04 3.23 2.64 1preA1 TRP 227 HD1 -0.13 0.07 -0.28 -0.04 7.22 6.84 1preA1 TRP 227 HE1 -0.11 0.02 -0.24 -0.04 10.20 9.82 1preA1 TRP 227 HE3 -0.42 0.08 -0.29 -0.04 7.59 6.92 1preA1 TRP 227 HZ2 -0.14 0.05 -0.20 -0.04 7.44 7.11 1preA1 TRP 227 HZ3 -0.44 0.08 -0.25 -0.04 7.13 6.47 1preA1 TRP 227 HH2 -0.26 0.10 -0.24 -0.04 7.19 6.75 1preA1 SER 228 H -0.25 0.58 0.45 -0.55 8.46 8.69 1preA1 SER 228 HA -0.63 0.29 0.98 -0.75 4.49 4.38 1preA1 SER 228 HB2 -0.24 0.03 0.09 -0.04 3.95 3.80 1preA1 SER 228 HB3 -0.29 0.02 -0.20 -0.04 3.93 3.42 1preA1 LYS 229 H -0.27 0.84 0.41 -0.55 8.42 8.84 1preA1 LYS 229 HA 0.06 0.24 1.04 -0.75 4.32 4.91 1preA1 LYS 229 HB2 0.29 0.04 0.09 -0.04 1.87 2.25 1preA1 LYS 229 HB3 0.17 -0.07 0.00 -0.04 1.79 1.85 1preA1 LYS 229 HG2 0.12 -0.08 -0.10 -0.04 1.46 1.36 1preA1 LYS 229 HG3 -0.10 -0.02 0.06 -0.04 1.46 1.36 1preA1 LYS 229 HD2 0.07 0.04 -0.11 -0.04 1.69 1.65 1preA1 LYS 229 HD3 -0.04 -0.10 -0.09 -0.04 1.68 1.42 1preA1 LYS 229 HE2 -2.03 -0.13 -0.02 -0.04 2.99 0.76 1preA1 LYS 229 HE3 -0.40 0.08 0.09 -0.04 2.99 2.72 1preA1 THR 230 H 0.22 0.57 0.37 -0.55 8.28 8.89 1preA1 THR 230 HA 0.04 0.27 1.01 -0.75 4.39 4.96 1preA1 THR 230 HB 0.04 -0.04 0.14 -0.04 4.32 4.42 1preA1 THR 230 HG23 0.01 0.04 -0.03 -0.04 1.22 1.19 1preA1 ASN 231 H 0.07 0.20 0.04 -0.55 8.53 8.30 1preA1 ASN 231 HA 0.28 0.20 0.79 -0.75 4.76 5.27 1preA1 ASN 231 HB2 0.11 0.01 0.10 -0.04 2.88 3.06 1preA1 ASN 231 HB3 0.21 0.01 0.07 -0.04 2.79 3.04 1preA1 ASN 231 HD21 0.15 0.06 -0.22 -0.04 7.03 6.98 1preA1 ASN 231 HD22 0.61 0.00 0.04 -0.04 7.74 8.36 1preA1 THR 232 H 0.05 0.18 0.10 -0.55 8.28 8.06 1preA1 THR 232 HA -0.16 0.01 0.35 -0.75 4.39 3.84 1preA1 THR 232 HB -0.01 -0.08 0.05 -0.04 4.32 4.23 1preA1 THR 232 HG23 -0.84 0.00 -0.14 -0.04 1.22 0.20 1preA1 TYR 233 H 0.17 0.01 -0.12 -0.55 8.29 7.80 1preA1 TYR 233 HA 0.03 0.31 1.02 -0.75 4.56 5.17 1preA1 TYR 233 HB2 0.03 -0.02 0.04 -0.04 3.06 3.07 1preA1 TYR 233 HB3 0.02 -0.25 -0.06 -0.04 2.98 2.64 1preA1 TYR 233 HD2 0.02 -0.04 -0.05 -0.04 7.15 7.03 1preA1 TYR 233 HE2 0.01 0.02 -0.07 -0.04 6.85 6.77 1preA1 GLY 234 H 0.19 0.07 0.05 -0.55 8.43 8.19 1preA1 GLY 234 HA2 0.10 0.29 0.60 -0.51 4.01 4.49 1preA1 GLY 234 HA3 0.08 0.02 0.37 -0.51 4.01 3.96 1preA1 LEU 235 H 0.05 0.37 0.12 -0.55 8.37 8.37 1preA1 LEU 235 HA -0.11 -0.01 0.41 -0.75 4.35 3.89 1preA1 LEU 235 HB2 -0.10 0.10 0.07 -0.04 1.64 1.68 1preA1 LEU 235 HB3 -0.05 0.03 0.07 -0.04 1.64 1.65 1preA1 LEU 235 HG -0.35 0.02 -0.15 -0.04 1.64 1.11 1preA1 LEU 235 HD13 -0.97 -0.02 0.01 -0.04 0.93 -0.10 1preA1 LEU 235 HD23 -0.16 0.03 -0.10 -0.04 0.89 0.61 1preA1 SER 236 H 0.11 0.10 -0.54 -0.55 8.46 7.58 1preA1 SER 236 HA 0.17 0.01 0.28 -0.75 4.49 4.20 1preA1 SER 236 HB2 0.42 0.00 -0.01 -0.04 3.95 4.32 1preA1 SER 236 HB3 0.30 -0.00 0.01 -0.04 3.93 4.19 1preA1 GLU 237 H 0.08 0.65 -0.30 -0.55 8.60 8.48 1preA1 GLU 237 HA 0.13 0.02 0.80 -0.75 4.29 4.48 1preA1 GLU 237 HB2 0.07 0.02 0.13 -0.04 2.09 2.27 1preA1 GLU 237 HB3 0.08 -0.00 0.06 -0.04 1.99 2.09 1preA1 GLU 237 HG2 0.06 0.08 0.08 -0.04 2.34 2.51 1preA1 GLU 237 HG3 0.07 0.04 -0.19 -0.04 2.34 2.21 1preA1 LYS 238 H 0.06 0.63 0.12 -0.55 8.42 8.68 1preA1 LYS 238 HA 0.14 0.16 0.82 -0.75 4.32 4.68 1preA1 LYS 238 HB2 -0.07 0.14 0.18 -0.04 1.87 2.08 1preA1 LYS 238 HB3 0.28 -0.01 0.03 -0.04 1.79 2.05 1preA1 LYS 238 HG2 0.06 -0.08 -0.02 -0.04 1.46 1.39 1preA1 LYS 238 HG3 0.13 -0.08 0.02 -0.04 1.46 1.49 1preA1 LYS 238 HD2 0.17 0.04 0.04 -0.04 1.69 1.90 1preA1 LYS 238 HD3 0.11 0.13 -0.09 -0.04 1.68 1.79 1preA1 LYS 238 HE2 0.09 0.03 -0.01 -0.04 2.99 3.06 1preA1 LYS 238 HE3 0.08 -0.03 -0.05 -0.04 2.99 2.94 1preA1 VAL 239 H 0.08 0.03 -0.04 -0.55 8.24 7.77 1preA1 VAL 239 HA 0.18 0.26 0.58 -0.75 4.13 4.39 1preA1 VAL 239 HB 0.04 0.00 -0.10 -0.04 2.12 2.02 1preA1 VAL 239 HG13 -0.02 -0.02 -0.13 -0.04 0.97 0.75 1preA1 VAL 239 HG23 -0.04 0.00 -0.28 -0.04 0.95 0.59 1preA1 THR 240 H 0.12 0.40 0.37 -0.55 8.28 8.63 1preA1 THR 240 HA 0.19 0.34 0.85 -0.75 4.39 5.01 1preA1 THR 240 HB 0.12 -0.19 0.18 -0.04 4.32 4.39 1preA1 THR 240 HG23 0.13 0.10 -0.53 -0.04 1.22 0.88 1preA1 THR 241 H 0.14 0.21 0.26 -0.55 8.28 8.34 1preA1 THR 241 HA 0.05 0.23 1.28 -0.75 4.39 5.20 1preA1 THR 241 HB 0.16 0.11 -0.14 -0.04 4.32 4.41 1preA1 THR 241 HG23 0.05 0.01 0.15 -0.04 1.22 1.40 1preA1 LYS 242 H 0.04 0.21 0.18 -0.55 8.42 8.29 1preA1 LYS 242 HA 0.05 0.09 0.48 -0.75 4.32 4.18 1preA1 LYS 242 HB2 0.03 0.04 0.04 -0.04 1.87 1.93 1preA1 LYS 242 HB3 0.03 0.02 0.10 -0.04 1.79 1.90 1preA1 LYS 242 HG2 0.02 -0.04 0.16 -0.04 1.46 1.56 1preA1 LYS 242 HG3 0.02 0.01 0.05 -0.04 1.46 1.51 1preA1 LYS 242 HD2 0.01 0.01 0.02 -0.04 1.69 1.70 1preA1 LYS 242 HD3 0.00 0.02 0.02 -0.04 1.68 1.68 1preA1 LYS 242 HE2 0.02 -0.00 -0.00 -0.04 2.99 2.96 1preA1 LYS 242 HE3 0.01 0.02 -0.00 -0.04 2.99 2.97 1preA1 ASN 243 H 0.07 0.08 -0.15 -0.55 8.53 7.99 1preA1 ASN 243 HA 0.06 0.13 0.80 -0.75 4.76 5.00 1preA1 ASN 243 HB2 0.05 -0.06 0.02 -0.04 2.88 2.84 1preA1 ASN 243 HB3 0.06 0.13 -0.01 -0.04 2.79 2.93 1preA1 ASN 243 HD21 0.03 -0.02 -0.05 -0.04 7.03 6.95 1preA1 ASN 243 HD22 0.04 0.02 0.24 -0.04 7.74 8.00 1preA1 LYS 244 H 0.07 0.08 0.15 -0.55 8.42 8.17 1preA1 LYS 244 HA 0.09 0.21 0.52 -0.75 4.32 4.39 1preA1 LYS 244 HB2 -0.02 0.22 0.01 -0.04 1.87 2.05 1preA1 LYS 244 HB3 0.03 -0.24 0.16 -0.04 1.79 1.70 1preA1 LYS 244 HG2 0.04 -0.10 0.14 -0.04 1.46 1.50 1preA1 LYS 244 HG3 0.02 0.06 -0.25 -0.04 1.46 1.25 1preA1 LYS 244 HD2 0.00 0.02 -0.06 -0.04 1.69 1.61 1preA1 LYS 244 HD3 0.02 -0.04 0.03 -0.04 1.68 1.65 1preA1 LYS 244 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.93 1preA1 LYS 244 HE3 0.02 -0.02 0.01 -0.04 2.99 2.96 1preA1 PHE 245 H -0.27 0.17 0.17 -0.55 8.34 7.86 1preA1 PHE 245 HA -0.01 0.22 0.81 -0.75 4.62 4.89 1preA1 PHE 245 HB2 -0.05 -0.04 0.14 -0.04 3.15 3.16 1preA1 PHE 245 HB3 -0.03 0.04 -0.12 -0.04 3.06 2.91 1preA1 PHE 245 HD2 -0.06 0.18 -0.15 -0.04 7.28 7.21 1preA1 PHE 245 HE2 -0.18 0.01 -0.09 -0.04 7.38 7.08 1preA1 PHE 245 HZ -0.18 -0.01 -0.09 -0.04 7.32 7.01 1preA1 LYS 246 H 0.23 0.29 0.12 -0.55 8.42 8.51 1preA1 LYS 246 HA -0.08 0.22 0.89 -0.75 4.32 4.60 1preA1 LYS 246 HB2 0.03 -0.05 0.07 -0.04 1.87 1.88 1preA1 LYS 246 HB3 -0.00 0.09 -0.02 -0.04 1.79 1.83 1preA1 LYS 246 HG2 -0.02 0.04 -0.28 -0.04 1.46 1.17 1preA1 LYS 246 HG3 -0.00 -0.02 -0.10 -0.04 1.46 1.30 1preA1 LYS 246 HD2 -0.03 0.03 -0.03 -0.04 1.69 1.62 1preA1 LYS 246 HD3 -0.05 0.00 -0.12 -0.04 1.68 1.47 1preA1 LYS 246 HE2 -0.02 0.00 -0.06 -0.04 2.99 2.87 1preA1 LYS 246 HE3 -0.03 -0.02 -0.10 -0.04 2.99 2.81 1preA1 TRP 247 H 0.04 0.35 0.09 -0.55 7.97 7.90 1preA1 TRP 247 HA 0.01 0.06 0.42 -0.75 4.62 4.36 1preA1 TRP 247 HB2 -0.40 -0.06 -0.01 -0.04 3.23 2.72 1preA1 TRP 247 HB3 -0.29 -0.04 0.00 -0.04 3.23 2.86 1preA1 TRP 247 HD1 -0.40 0.23 -0.24 -0.04 7.22 6.77 1preA1 TRP 247 HE1 -0.80 -0.02 -0.11 -0.04 10.20 9.23 1preA1 TRP 247 HE3 -0.28 -0.05 -0.12 -0.04 7.59 7.09 1preA1 TRP 247 HZ2 -0.16 -0.04 -0.09 -0.04 7.44 7.11 1preA1 TRP 247 HZ3 -0.19 0.03 -0.09 -0.04 7.13 6.84 1preA1 TRP 247 HH2 -0.06 -0.00 -0.11 -0.04 7.19 6.98 1preA1 PRO 248 HA -0.19 0.04 0.39 -0.51 4.44 4.18 1preA1 PRO 248 HB2 -0.77 0.07 -0.17 -0.04 2.28 1.37 1preA1 PRO 248 HB3 -0.52 0.04 0.08 -0.04 2.02 1.58 1preA1 PRO 248 HG2 -2.59 -0.01 -0.01 -0.04 2.03 -0.63 1preA1 PRO 248 HG3 -1.78 0.05 0.06 -0.04 2.03 0.32 1preA1 PRO 248 HD2 -1.96 0.01 0.17 -0.04 3.68 1.85 1preA1 PRO 248 HD3 -0.51 0.16 0.19 -0.04 3.65 3.45 1preA1 LEU 249 H -0.07 0.10 0.13 -0.55 8.37 7.99 1preA1 LEU 249 HA 0.03 0.10 0.51 -0.75 4.35 4.23 1preA1 LEU 249 HB2 -0.02 0.00 0.04 -0.04 1.64 1.63 1preA1 LEU 249 HB3 -0.01 -0.03 0.10 -0.04 1.64 1.66 1preA1 LEU 249 HG 0.01 0.10 -0.51 -0.04 1.64 1.19 1preA1 LEU 249 HD13 -0.04 -0.01 -0.21 -0.04 0.93 0.63 1preA1 LEU 249 HD23 -0.01 -0.01 -0.10 -0.04 0.89 0.72 1preA1 VAL 250 H 0.10 0.35 0.11 -0.55 8.24 8.24 1preA1 VAL 250 HA 0.07 0.14 0.73 -0.75 4.13 4.31 1preA1 VAL 250 HB 0.11 -0.04 -0.04 -0.04 2.12 2.10 1preA1 VAL 250 HG13 -0.32 -0.01 -0.08 -0.04 0.97 0.52 1preA1 VAL 250 HG23 0.13 0.05 -0.30 -0.04 0.95 0.78 1preA1 GLY 251 H 0.03 0.13 0.09 -0.55 8.43 8.13 1preA1 GLY 251 HA2 0.03 0.06 0.29 -0.51 4.01 3.87 1preA1 GLY 251 HA3 0.05 0.04 0.48 -0.51 4.01 4.07 1preA1 GLU 252 H 0.03 0.10 0.06 -0.55 8.60 8.25 1preA1 GLU 252 HA -0.03 0.29 0.75 -0.75 4.29 4.54 1preA1 GLU 252 HB2 0.01 -0.04 0.00 -0.04 2.09 2.03 1preA1 GLU 252 HB3 -0.01 -0.00 0.14 -0.04 1.99 2.08 1preA1 GLU 252 HG2 0.00 -0.03 -0.30 -0.04 2.34 1.97 1preA1 GLU 252 HG3 -0.00 -0.01 -0.06 -0.04 2.34 2.23 1preA1 THR 253 H 0.02 0.20 -0.17 -0.55 8.28 7.79 1preA1 THR 253 HA 0.06 0.13 0.65 -0.75 4.39 4.48 1preA1 THR 253 HB 0.21 0.01 -0.10 -0.04 4.32 4.40 1preA1 THR 253 HG23 0.10 0.00 -0.10 -0.04 1.22 1.19 1preA1 GLU 254 H -1.08 0.20 -0.08 -0.55 8.60 7.09 1preA1 GLU 254 HA -0.22 0.02 0.32 -0.75 4.29 3.66 1preA1 GLU 254 HB2 -1.29 -0.05 0.04 -0.04 2.09 0.74 1preA1 GLU 254 HB3 -0.31 0.05 -0.11 -0.04 1.99 1.58 1preA1 GLU 254 HG2 -0.19 0.01 -0.06 -0.04 2.34 2.06 1preA1 GLU 254 HG3 -0.20 0.03 -0.06 -0.04 2.34 2.06 1preA1 LEU 255 H -0.07 0.17 0.13 -0.55 8.37 8.05 1preA1 LEU 255 HA -0.01 0.14 0.69 -0.75 4.35 4.41 1preA1 LEU 255 HB2 0.03 0.06 -0.02 -0.04 1.64 1.67 1preA1 LEU 255 HB3 -0.02 -0.07 -0.20 -0.04 1.64 1.31 1preA1 LEU 255 HG 0.01 -0.07 -0.11 -0.04 1.64 1.44 1preA1 LEU 255 HD13 0.04 0.05 -0.35 -0.04 0.93 0.63 1preA1 LEU 255 HD23 0.24 0.01 -0.11 -0.04 0.89 1.00 1preA1 SER 256 H -0.07 0.16 -0.14 -0.55 8.46 7.87 1preA1 SER 256 HA -0.06 0.12 0.56 -0.75 4.49 4.36 1preA1 SER 256 HB2 -0.03 0.09 -0.35 -0.04 3.95 3.62 1preA1 SER 256 HB3 -0.03 -0.02 -0.04 -0.04 3.93 3.80 1preA1 ILE 257 H -0.15 0.28 -0.01 -0.55 8.25 7.82 1preA1 ILE 257 HA -0.32 0.12 0.66 -0.75 4.18 3.89 1preA1 ILE 257 HB -0.41 -0.06 0.02 -0.04 1.89 1.40 1preA1 ILE 257 HG12 -0.62 0.09 -0.36 -0.04 1.49 0.56 1preA1 ILE 257 HG13 -0.28 -0.12 -0.23 -0.04 1.21 0.53 1preA1 ILE 257 HG23 -1.92 0.02 -0.19 -0.04 0.93 -1.21 1preA1 ILE 257 HD13 -0.62 0.02 -0.15 -0.04 0.88 0.10 1preA1 GLU 258 H -0.14 0.24 0.03 -0.55 8.60 8.19 1preA1 GLU 258 HA -0.17 0.25 1.10 -0.75 4.29 4.71 1preA1 GLU 258 HB2 -0.06 -0.04 -0.06 -0.04 2.09 1.90 1preA1 GLU 258 HB3 -0.05 -0.03 -0.02 -0.04 1.99 1.85 1preA1 GLU 258 HG2 -0.08 0.15 -0.06 -0.04 2.34 2.30 1preA1 GLU 258 HG3 -0.06 0.01 0.01 -0.04 2.34 2.25 1preA1 ILE 259 H -0.41 0.21 -0.02 -0.55 8.25 7.48 1preA1 ILE 259 HA -0.08 0.08 0.63 -0.75 4.18 4.06 1preA1 ILE 259 HB -1.12 -0.11 0.07 -0.04 1.89 0.69 1preA1 ILE 259 HG12 -0.20 -0.09 -0.18 -0.04 1.49 0.98 1preA1 ILE 259 HG13 0.02 0.01 -0.09 -0.04 1.21 1.12 1preA1 ILE 259 HG23 0.16 0.03 -0.13 -0.04 0.93 0.95 1preA1 ILE 259 HD13 -0.07 0.03 -0.12 -0.04 0.88 0.69 1preA1 ALA 260 H 0.01 0.16 0.14 -0.55 8.40 8.16 1preA1 ALA 260 HA 0.01 0.02 0.47 -0.75 4.34 4.08 1preA1 ALA 260 HB3 0.03 0.03 0.04 -0.04 1.41 1.46 1preA1 ALA 261 H 0.05 0.09 0.11 -0.55 8.40 8.10 1preA1 ALA 261 HA 0.11 0.13 0.51 -0.75 4.34 4.34 1preA1 ALA 261 HB3 0.06 -0.01 -0.14 -0.04 1.41 1.28 1preA1 ASN 262 H 0.09 0.29 0.23 -0.55 8.53 8.60 1preA1 ASN 262 HA 0.08 -0.02 0.30 -0.75 4.76 4.37 1preA1 ASN 262 HB2 0.05 0.20 0.07 -0.04 2.88 3.17 1preA1 ASN 262 HB3 0.05 -0.04 0.18 -0.04 2.79 2.95 1preA1 ASN 262 HD21 0.04 0.03 -0.04 -0.04 7.03 7.01 1preA1 ASN 262 HD22 0.04 0.02 -0.11 -0.04 7.74 7.65 1preA1 GLN 263 H 0.12 0.15 -0.07 -0.55 8.47 8.13 1preA1 GLN 263 HA 0.08 0.16 0.84 -0.75 4.36 4.69 1preA1 GLN 263 HB2 0.09 0.04 -0.17 -0.04 2.15 2.06 1preA1 GLN 263 HB3 0.07 0.01 -0.05 -0.04 2.02 2.01 1preA1 GLN 263 HG2 0.05 0.03 -0.07 -0.04 2.40 2.37 1preA1 GLN 263 HG3 0.06 0.10 -0.61 -0.04 2.39 1.89 1preA1 GLN 263 HE21 0.03 -0.04 -0.03 -0.04 6.97 6.89 1preA1 GLN 263 HE22 0.04 0.06 -0.08 -0.04 7.69 7.66 1preA1 SER 264 H 0.10 0.09 0.07 -0.55 8.46 8.16 1preA1 SER 264 HA 0.17 0.22 0.25 -0.75 4.49 4.38 1preA1 SER 264 HB2 0.11 -0.20 -0.09 -0.04 3.95 3.73 1preA1 SER 264 HB3 0.12 0.21 0.15 -0.04 3.93 4.37 1preA1 TRP 265 H 0.36 0.41 0.27 -0.55 7.97 8.46 1preA1 TRP 265 HA 0.11 0.07 0.39 -0.75 4.62 4.44 1preA1 TRP 265 HB2 0.11 0.01 0.09 -0.04 3.23 3.40 1preA1 TRP 265 HB3 0.12 0.03 0.18 -0.04 3.23 3.53 1preA1 TRP 265 HD1 0.23 -0.07 -0.11 -0.04 7.22 7.24 1preA1 TRP 265 HE1 0.61 0.01 -0.16 -0.04 10.20 10.62 1preA1 TRP 265 HE3 0.10 0.06 -0.06 -0.04 7.59 7.65 1preA1 TRP 265 HZ2 0.23 -0.02 -0.12 -0.04 7.44 7.50 1preA1 TRP 265 HZ3 0.13 -0.02 -0.08 -0.04 7.13 7.12 1preA1 TRP 265 HH2 -0.39 -0.02 -0.09 -0.04 7.19 6.65 1preA1 ALA 266 H 0.23 0.35 -0.16 -0.55 8.40 8.28 1preA1 ALA 266 HA 0.03 0.15 0.24 -0.75 4.34 4.01 1preA1 ALA 266 HB3 0.11 -0.03 -0.07 -0.04 1.41 1.38 1preA1 SER 267 H 0.05 0.60 -0.76 -0.55 8.46 7.81 1preA1 SER 267 HA -0.02 0.14 0.75 -0.75 4.49 4.61 1preA1 SER 267 HB2 0.01 -0.01 0.13 -0.04 3.95 4.04 1preA1 SER 267 HB3 0.04 -0.07 -0.11 -0.04 3.93 3.74 1preA1 GLN 268 H -0.09 0.32 -0.37 -0.55 8.47 7.78 1preA1 GLN 268 HA -0.08 0.10 0.77 -0.75 4.36 4.38 1preA1 GLN 268 HB2 -0.13 0.17 0.18 -0.04 2.15 2.33 1preA1 GLN 268 HB3 0.02 -0.09 0.10 -0.04 2.02 2.02 1preA1 GLN 268 HG2 0.02 0.04 0.01 -0.04 2.40 2.43 1preA1 GLN 268 HG3 0.02 0.03 -0.40 -0.04 2.39 2.00 1preA1 GLN 268 HE21 0.10 0.36 0.01 -0.04 6.97 7.40 1preA1 GLN 268 HE22 0.12 0.13 -0.18 -0.04 7.69 7.72 1preA1 ASN 269 H -0.25 0.17 -0.02 -0.55 8.53 7.88 1preA1 ASN 269 HA -0.30 0.29 1.09 -0.75 4.76 5.08 1preA1 ASN 269 HB2 -0.23 -0.02 0.05 -0.04 2.88 2.64 1preA1 ASN 269 HB3 -0.19 0.30 0.33 -0.04 2.79 3.19 1preA1 ASN 269 HD21 -0.05 0.11 -0.02 -0.04 7.03 7.03 1preA1 ASN 269 HD22 -0.09 -0.05 0.01 -0.04 7.74 7.57 1preA1 GLY 270 H -0.85 0.18 0.02 -0.55 8.43 7.23 1preA1 GLY 270 HA2 -2.35 -0.02 0.08 -0.51 4.01 1.21 1preA1 GLY 270 HA3 -0.85 0.18 0.79 -0.51 4.01 3.62 1preA1 GLY 271 H -1.02 0.60 0.42 -0.55 8.43 7.88 1preA1 GLY 271 HA2 -0.28 0.06 0.41 -0.51 4.01 3.69 1preA1 GLY 271 HA3 -0.23 0.09 0.54 -0.51 4.01 3.90 1preA1 SER 272 H -0.03 0.24 0.19 -0.55 8.46 8.32 1preA1 SER 272 HA 0.05 0.52 1.19 -0.75 4.49 5.49 1preA1 SER 272 HB2 -0.02 -0.03 0.17 -0.04 3.95 4.03 1preA1 SER 272 HB3 -0.02 0.05 0.09 -0.04 3.93 4.01 1preA1 THR 273 H 0.09 0.44 0.33 -0.55 8.28 8.59 1preA1 THR 273 HA 0.03 0.18 1.19 -0.75 4.39 5.04 1preA1 THR 273 HB 0.02 0.09 -0.04 -0.04 4.32 4.35 1preA1 THR 273 HG23 0.06 -0.02 -0.01 -0.04 1.22 1.21 1preA1 THR 274 H 0.01 0.15 0.23 -0.55 8.28 8.11 1preA1 THR 274 HA -0.01 0.27 0.84 -0.75 4.39 4.74 1preA1 THR 274 HB -0.01 -0.05 -0.02 -0.04 4.32 4.20 1preA1 THR 274 HG23 -0.01 0.01 0.02 -0.04 1.22 1.20 1preA1 THR 275 H -0.03 0.40 0.08 -0.55 8.28 8.18 1preA1 THR 275 HA -0.03 0.08 0.66 -0.75 4.39 4.35 1preA1 THR 275 HB -0.02 0.06 -0.03 -0.04 4.32 4.28 1preA1 THR 275 HG23 -0.02 -0.02 -0.29 -0.04 1.22 0.85 1preA1 SER 276 H -0.04 0.11 0.14 -0.55 8.46 8.12 1preA1 SER 276 HA -0.14 0.21 0.85 -0.75 4.49 4.65 1preA1 SER 276 HB2 -0.04 -0.04 0.05 -0.04 3.95 3.88 1preA1 SER 276 HB3 -0.05 0.13 0.09 -0.04 3.93 4.06 1preA1 LEU 277 H -0.37 0.61 0.44 -0.55 8.37 8.50 1preA1 LEU 277 HA -0.11 0.15 0.89 -0.75 4.35 4.52 1preA1 LEU 277 HB2 -0.97 -0.04 0.03 -0.04 1.64 0.62 1preA1 LEU 277 HB3 -0.14 0.03 0.03 -0.04 1.64 1.52 1preA1 LEU 277 HG -0.25 0.08 -0.26 -0.04 1.64 1.17 1preA1 LEU 277 HD13 -0.02 -0.01 -0.05 -0.04 0.93 0.81 1preA1 LEU 277 HD23 -0.06 0.08 -0.06 -0.04 0.89 0.81 1preA1 SER 278 H -0.00 0.22 0.18 -0.55 8.46 8.32 1preA1 SER 278 HA 0.08 0.26 1.09 -0.75 4.49 5.16 1preA1 SER 278 HB2 0.02 -0.04 0.05 -0.04 3.95 3.95 1preA1 SER 278 HB3 0.04 0.04 -0.07 -0.04 3.93 3.90 1preA1 GLN 279 H 0.13 0.91 0.38 -0.55 8.47 9.34 1preA1 GLN 279 HA 0.09 0.11 0.86 -0.75 4.36 4.67 1preA1 GLN 279 HB2 0.11 0.05 0.24 -0.04 2.15 2.51 1preA1 GLN 279 HB3 0.07 -0.06 0.08 -0.04 2.02 2.07 1preA1 GLN 279 HG2 0.29 -0.05 -0.16 -0.04 2.40 2.44 1preA1 GLN 279 HG3 0.13 0.02 -0.04 -0.04 2.39 2.45 1preA1 GLN 279 HE21 0.12 -0.15 -0.32 -0.04 6.97 6.57 1preA1 GLN 279 HE22 0.19 0.04 -0.05 -0.04 7.69 7.82 1preA1 SER 280 H 0.05 0.24 0.22 -0.55 8.46 8.42 1preA1 SER 280 HA 0.04 0.40 0.94 -0.75 4.49 5.12 1preA1 SER 280 HB2 0.04 0.03 -0.13 -0.04 3.95 3.85 1preA1 SER 280 HB3 0.03 -0.05 -0.10 -0.04 3.93 3.78 1preA1 VAL 281 H 0.03 0.58 0.32 -0.55 8.24 8.63 1preA1 VAL 281 HA 0.03 0.15 0.86 -0.75 4.13 4.41 1preA1 VAL 281 HB 0.03 -0.07 -0.04 -0.04 2.12 1.99 1preA1 VAL 281 HG13 0.02 -0.00 -0.03 -0.04 0.97 0.92 1preA1 VAL 281 HG23 0.02 0.05 -0.23 -0.04 0.95 0.75 1preA1 ARG 282 H 0.03 0.18 0.10 -0.55 8.46 8.21 1preA1 ARG 282 HA 0.06 0.55 1.13 -0.75 4.34 5.32 1preA1 ARG 282 HB2 0.04 -0.02 -0.01 -0.04 1.90 1.87 1preA1 ARG 282 HB3 0.03 -0.06 0.20 -0.04 1.80 1.92 1preA1 ARG 282 HG2 0.04 -0.06 0.02 -0.04 1.67 1.62 1preA1 ARG 282 HG3 0.06 0.15 -0.17 -0.04 1.67 1.67 1preA1 ARG 282 HD2 0.06 -0.27 0.04 -0.04 3.22 3.00 1preA1 ARG 282 HD3 0.04 0.10 -0.15 -0.04 3.22 3.18 1preA1 PRO 283 HA 0.03 0.09 0.58 -0.51 4.44 4.63 1preA1 PRO 283 HB2 0.02 0.03 -0.11 -0.04 2.28 2.18 1preA1 PRO 283 HB3 0.02 0.03 -0.02 -0.04 2.02 2.01 1preA1 PRO 283 HG2 0.04 0.03 -0.09 -0.04 2.03 1.97 1preA1 PRO 283 HG3 0.03 0.00 -0.11 -0.04 2.03 1.91 1preA1 PRO 283 HD2 0.10 0.13 0.06 -0.04 3.68 3.93 1preA1 PRO 283 HD3 0.07 0.17 0.02 -0.04 3.65 3.86 1preA1 THR 284 H 0.02 0.18 0.03 -0.55 8.28 7.96 1preA1 THR 284 HA 0.02 0.20 0.82 -0.75 4.39 4.69 1preA1 THR 284 HB 0.02 -0.01 0.15 -0.04 4.32 4.44 1preA1 THR 284 HG23 0.02 -0.01 -0.03 -0.04 1.22 1.16 1preA1 VAL 285 H -0.01 0.47 -0.03 -0.55 8.24 8.13 1preA1 VAL 285 HA 0.01 0.13 0.65 -0.75 4.13 4.17 1preA1 VAL 285 HB -0.05 -0.03 0.08 -0.04 2.12 2.09 1preA1 VAL 285 HG13 0.00 0.06 -0.23 -0.04 0.97 0.77 1preA1 VAL 285 HG23 -0.01 -0.01 -0.16 -0.04 0.95 0.73 1preA1 PRO 286 HA 0.00 -0.02 0.26 -0.51 4.44 4.16 1preA1 PRO 286 HB2 0.01 0.08 -0.19 -0.04 2.28 2.13 1preA1 PRO 286 HB3 0.01 -0.01 0.04 -0.04 2.02 2.01 1preA1 PRO 286 HG2 0.02 0.04 0.01 -0.04 2.03 2.06 1preA1 PRO 286 HG3 0.01 0.02 0.06 -0.04 2.03 2.08 1preA1 PRO 286 HD2 0.02 0.03 0.10 -0.04 3.68 3.79 1preA1 PRO 286 HD3 0.02 0.55 0.44 -0.04 3.65 4.62 1preA1 ALA 287 H -0.00 0.05 0.07 -0.55 8.40 7.97 1preA1 ALA 287 HA -0.02 0.07 -1.43 -0.75 4.34 2.22 1preA1 ALA 287 HB3 -0.01 0.03 0.43 -0.04 1.41 1.82 1preA1 ARG 288 H -0.02 0.32 0.05 -0.55 8.46 8.26 1preA1 ARG 288 HA -0.02 0.14 0.56 -0.75 4.34 4.25 1preA1 ARG 288 HB2 -0.02 0.01 0.12 -0.04 1.90 1.98 1preA1 ARG 288 HB3 -0.02 0.02 -0.16 -0.04 1.80 1.60 1preA1 ARG 288 HG2 -0.03 -0.07 0.24 -0.04 1.67 1.77 1preA1 ARG 288 HG3 -0.03 -0.05 0.12 -0.04 1.67 1.67 1preA1 ARG 288 HD2 -0.02 -0.03 0.05 -0.04 3.22 3.18 1preA1 ARG 288 HD3 -0.02 -0.01 0.06 -0.04 3.22 3.21 1preA1 SER 289 H -0.01 0.37 -0.03 -0.55 8.46 8.24 1preA1 SER 289 HA -0.02 -0.00 0.77 -0.75 4.49 4.48 1preA1 SER 289 HB2 0.01 0.01 -0.35 -0.04 3.95 3.58 1preA1 SER 289 HB3 0.02 0.01 -0.21 -0.04 3.93 3.71 1preA1 LYS 290 H -0.01 1.10 0.22 -0.55 8.42 9.19 1preA1 LYS 290 HA 0.10 0.24 1.12 -0.75 4.32 5.02 1preA1 LYS 290 HB2 0.04 -0.00 -0.08 -0.04 1.87 1.79 1preA1 LYS 290 HB3 -0.14 -0.07 -0.09 -0.04 1.79 1.45 1preA1 LYS 290 HG2 -0.28 0.14 -0.13 -0.04 1.46 1.16 1preA1 LYS 290 HG3 -0.26 -0.08 0.06 -0.04 1.46 1.14 1preA1 LYS 290 HD2 -0.96 0.01 -0.04 -0.04 1.69 0.65 1preA1 LYS 290 HD3 -2.84 -0.01 -0.10 -0.04 1.68 -1.31 1preA1 LYS 290 HE2 -1.11 -0.02 -0.07 -0.04 2.99 1.75 1preA1 LYS 290 HE3 -0.43 0.00 -0.08 -0.04 2.99 2.43 1preA1 ILE 291 H 0.22 0.74 0.29 -0.55 8.25 8.95 1preA1 ILE 291 HA 0.23 0.22 0.88 -0.75 4.18 4.77 1preA1 ILE 291 HB 0.09 -0.02 -0.04 -0.04 1.89 1.88 1preA1 ILE 291 HG12 0.01 -0.12 -0.02 -0.04 1.49 1.32 1preA1 ILE 291 HG13 0.06 0.10 -0.15 -0.04 1.21 1.19 1preA1 ILE 291 HG23 0.05 0.00 -0.02 -0.04 0.93 0.92 1preA1 ILE 291 HD13 0.03 0.03 0.03 -0.04 0.88 0.93 1preA1 PRO 292 HA -0.88 0.18 0.75 -0.51 4.44 3.98 1preA1 PRO 292 HB2 -0.51 0.03 -0.07 -0.04 2.28 1.69 1preA1 PRO 292 HB3 -1.34 0.06 0.10 -0.04 2.02 0.81 1preA1 PRO 292 HG2 -0.17 -0.12 0.07 -0.04 2.03 1.77 1preA1 PRO 292 HG3 -0.17 0.09 0.06 -0.04 2.03 1.97 1preA1 PRO 292 HD2 0.00 0.11 -0.05 -0.04 3.68 3.71 1preA1 PRO 292 HD3 0.20 0.32 0.17 -0.04 3.65 4.30 1preA1 VAL 293 H -0.40 0.29 0.05 -0.55 8.24 7.63 1preA1 VAL 293 HA -0.13 0.30 0.94 -0.75 4.13 4.49 1preA1 VAL 293 HB -0.13 -0.08 -0.21 -0.04 2.12 1.66 1preA1 VAL 293 HG13 -0.07 0.01 -0.29 -0.04 0.97 0.58 1preA1 VAL 293 HG23 -0.06 -0.01 -0.30 -0.04 0.95 0.54 1preA1 LYS 294 H -0.11 0.61 0.25 -0.55 8.42 8.62 1preA1 LYS 294 HA -0.14 0.30 0.90 -0.75 4.32 4.62 1preA1 LYS 294 HB2 -0.14 0.01 -0.15 -0.04 1.87 1.55 1preA1 LYS 294 HB3 -0.10 0.01 -0.00 -0.04 1.79 1.66 1preA1 LYS 294 HG2 -0.10 0.00 -0.34 -0.04 1.46 0.98 1preA1 LYS 294 HG3 -0.11 -0.00 -0.10 -0.04 1.46 1.21 1preA1 LYS 294 HD2 -0.06 -0.02 -0.10 -0.04 1.69 1.47 1preA1 LYS 294 HD3 -0.06 -0.04 -0.13 -0.04 1.68 1.41 1preA1 LYS 294 HE2 -0.07 0.01 -0.09 -0.04 2.99 2.80 1preA1 LYS 294 HE3 -0.07 0.02 -0.11 -0.04 2.99 2.78 1preA1 ILE 295 H -0.13 0.59 0.14 -0.55 8.25 8.30 1preA1 ILE 295 HA -0.10 0.25 0.80 -0.75 4.18 4.38 1preA1 ILE 295 HB -0.16 -0.11 0.05 -0.04 1.89 1.63 1preA1 ILE 295 HG12 -0.08 0.07 -0.19 -0.04 1.49 1.24 1preA1 ILE 295 HG13 -0.10 -0.03 -0.45 -0.04 1.21 0.59 1preA1 ILE 295 HG23 -0.19 0.03 -0.28 -0.04 0.93 0.44 1preA1 ILE 295 HD13 -0.08 -0.00 -0.18 -0.04 0.88 0.58 1preA1 GLU 296 H -0.11 0.22 0.03 -0.55 8.60 8.19 1preA1 GLU 296 HA -0.31 0.22 1.07 -0.75 4.29 4.51 1preA1 GLU 296 HB2 -0.22 -0.07 0.09 -0.04 2.09 1.85 1preA1 GLU 296 HB3 -0.49 0.05 0.07 -0.04 1.99 1.58 1preA1 GLU 296 HG2 -0.14 0.02 -0.22 -0.04 2.34 1.96 1preA1 GLU 296 HG3 -0.07 0.02 -0.06 -0.04 2.34 2.20 1preA1 LEU 297 H -0.48 0.59 0.39 -0.55 8.37 8.32 1preA1 LEU 297 HA -0.40 0.15 0.96 -0.75 4.35 4.31 1preA1 LEU 297 HB2 -0.55 -0.06 0.14 -0.04 1.64 1.12 1preA1 LEU 297 HB3 -1.32 0.10 0.01 -0.04 1.64 0.38 1preA1 LEU 297 HG -0.44 -0.01 -0.23 -0.04 1.64 0.92 1preA1 LEU 297 HD13 -0.66 -0.01 -0.13 -0.04 0.93 0.08 1preA1 LEU 297 HD23 -0.53 0.04 -0.30 -0.04 0.89 0.07 1preA1 TYR 298 H -0.03 0.75 0.42 -0.55 8.29 8.87 1preA1 TYR 298 HA -0.13 0.17 1.49 -0.75 4.56 5.34 1preA1 TYR 298 HB2 -1.01 -0.03 -0.06 -0.04 3.06 1.91 1preA1 TYR 298 HB3 -0.28 -0.04 0.09 -0.04 2.98 2.70 1preA1 TYR 298 HD2 -0.21 0.04 -0.29 -0.04 7.15 6.65 1preA1 TYR 298 HE2 -0.02 -0.03 -0.07 -0.04 6.85 6.69 1preA1 LYS 299 H 0.06 0.47 0.39 -0.55 8.42 8.78 1preA1 LYS 299 HA 0.03 0.34 1.06 -0.75 4.32 4.99 1preA1 LYS 299 HB2 0.06 0.07 -0.02 -0.04 1.87 1.94 1preA1 LYS 299 HB3 0.05 -0.04 0.15 -0.04 1.79 1.91 1preA1 LYS 299 HG2 0.04 0.07 0.08 -0.04 1.46 1.61 1preA1 LYS 299 HG3 0.03 0.01 0.00 -0.04 1.46 1.46 1preA1 LYS 299 HD2 0.04 -0.05 -0.07 -0.04 1.69 1.56 1preA1 LYS 299 HD3 0.05 -0.01 -0.37 -0.04 1.68 1.31 1preA1 LYS 299 HE2 0.02 -0.00 -0.08 -0.04 2.99 2.89 1preA1 LYS 299 HE3 0.02 0.02 -0.05 -0.04 2.99 2.94 1preA1 ALA 300 H 0.14 0.51 0.44 -0.55 8.40 8.94 1preA1 ALA 300 HA 0.10 0.42 1.03 -0.75 4.34 5.13 1preA1 ALA 300 HB3 0.25 -0.09 -0.05 -0.04 1.41 1.48 1preA1 ASP 301 H 0.08 0.29 0.30 -0.55 8.40 8.53 1preA1 ASP 301 HA 0.06 0.24 1.18 -0.75 4.63 5.35 1preA1 ASP 301 HB2 0.01 0.04 0.04 -0.04 2.71 2.75 1preA1 ASP 301 HB3 0.02 -0.03 0.19 -0.04 2.70 2.83 1preA1 ILE 302 H 0.04 0.70 0.45 -0.55 8.25 8.89 1preA1 ILE 302 HA 0.12 0.46 1.04 -0.75 4.18 5.04 1preA1 ILE 302 HB 0.17 -0.07 0.03 -0.04 1.89 1.97 1preA1 ILE 302 HG12 0.47 0.04 -0.06 -0.04 1.49 1.90 1preA1 ILE 302 HG13 0.46 -0.03 -0.11 -0.04 1.21 1.49 1preA1 ILE 302 HG23 0.19 0.00 -0.00 -0.04 0.93 1.09 1preA1 ILE 302 HD13 0.20 0.02 0.01 -0.04 0.88 1.07 1preA1 SER 303 H 0.19 0.36 0.26 -0.55 8.46 8.72 1preA1 SER 303 HA -0.11 0.11 0.59 -0.75 4.49 4.33 1preA1 SER 303 HB2 -0.08 0.08 0.33 -0.04 3.95 4.24 1preA1 SER 303 HB3 -0.04 0.06 -0.29 -0.04 3.93 3.62 1preA1 TYR 304 H -0.26 0.51 0.31 -0.55 8.29 8.30 1preA1 TYR 304 HA 0.12 0.08 0.61 -0.75 4.56 4.61 1preA1 TYR 304 HB2 0.09 0.16 -0.04 -0.04 3.06 3.23 1preA1 TYR 304 HB3 0.05 -0.11 0.01 -0.04 2.98 2.90 1preA1 TYR 304 HD2 0.21 0.10 -0.40 -0.04 7.15 7.02 1preA1 TYR 304 HE2 0.41 0.01 -0.16 -0.04 6.85 7.07 1preA1 PRO 305 HA 0.24 0.07 0.93 -0.51 4.44 5.17 1preA1 PRO 305 HB2 0.11 0.09 0.12 -0.04 2.28 2.57 1preA1 PRO 305 HB3 0.12 0.01 0.14 -0.04 2.02 2.25 1preA1 PRO 305 HG2 0.15 -0.12 0.19 -0.04 2.03 2.21 1preA1 PRO 305 HG3 0.13 0.09 0.13 -0.04 2.03 2.34 1preA1 PRO 305 HD2 0.34 0.09 0.03 -0.04 3.68 4.09 1preA1 PRO 305 HD3 0.23 0.26 0.22 -0.04 3.65 4.32 1preA1 TYR 306 H 0.20 0.71 0.49 -0.55 8.29 9.13 1preA1 TYR 306 HA 0.20 0.27 1.18 -0.75 4.56 5.45 1preA1 TYR 306 HB2 0.28 0.02 0.16 -0.04 3.06 3.48 1preA1 TYR 306 HB3 0.65 -0.03 -0.05 -0.04 2.98 3.50 1preA1 TYR 306 HD2 0.44 -0.07 -0.23 -0.04 7.15 7.25 1preA1 TYR 306 HE2 0.64 0.03 -0.31 -0.04 6.85 7.17 1preA1 GLU 307 H 0.11 0.32 0.24 -0.55 8.60 8.73 1preA1 GLU 307 HA 0.04 0.15 0.69 -0.75 4.29 4.42 1preA1 GLU 307 HB2 -0.04 -0.09 0.09 -0.04 2.09 2.01 1preA1 GLU 307 HB3 -0.08 -0.03 -0.20 -0.04 1.99 1.64 1preA1 GLU 307 HG2 -0.11 0.01 -0.24 -0.04 2.34 1.95 1preA1 GLU 307 HG3 -0.03 0.24 -0.69 -0.04 2.34 1.82 1preA1 PHE 308 H 0.27 0.58 0.34 -0.55 8.34 8.98 1preA1 PHE 308 HA -0.04 0.21 0.57 -0.75 4.62 4.61 1preA1 PHE 308 HB2 -0.20 -0.02 0.02 -0.04 3.15 2.91 1preA1 PHE 308 HB3 -0.22 -0.04 0.06 -0.04 3.06 2.82 1preA1 PHE 308 HD2 0.07 0.02 -0.07 -0.04 7.28 7.26 1preA1 PHE 308 HE2 -0.25 0.05 -0.01 -0.04 7.38 7.12 1preA1 PHE 308 HZ -1.27 0.00 -0.03 -0.04 7.32 5.98 1preA1 LYS 309 H 0.06 0.28 0.17 -0.55 8.42 8.38 1preA1 LYS 309 HA 0.01 0.22 1.06 -0.75 4.32 4.85 1preA1 LYS 309 HB2 -0.01 -0.03 0.03 -0.04 1.87 1.81 1preA1 LYS 309 HB3 -0.00 0.04 -0.14 -0.04 1.79 1.65 1preA1 LYS 309 HG2 -0.02 -0.01 -0.43 -0.04 1.46 0.96 1preA1 LYS 309 HG3 -0.03 0.04 -0.12 -0.04 1.46 1.31 1preA1 LYS 309 HD2 -0.01 0.01 -0.22 -0.04 1.69 1.43 1preA1 LYS 309 HD3 -0.01 0.00 -0.19 -0.04 1.68 1.44 1preA1 LYS 309 HE2 -0.03 0.02 -0.18 -0.04 2.99 2.76 1preA1 LYS 309 HE3 -0.04 0.04 -0.14 -0.04 2.99 2.81 1preA1 ALA 310 H 0.01 0.77 0.29 -0.55 8.40 8.91 1preA1 ALA 310 HA -0.03 0.18 0.98 -0.75 4.34 4.73 1preA1 ALA 310 HB3 0.04 -0.03 -0.21 -0.04 1.41 1.16 1preA1 ASP 311 H 0.03 0.74 0.32 -0.55 8.40 8.95 1preA1 ASP 311 HA 0.05 0.16 0.79 -0.75 4.63 4.88 1preA1 ASP 311 HB2 0.02 -0.04 0.25 -0.04 2.71 2.90 1preA1 ASP 311 HB3 0.02 0.10 0.07 -0.04 2.70 2.84 1preA1 VAL 312 H 0.11 0.36 0.41 -0.55 8.24 8.58 1preA1 VAL 312 HA 0.12 0.22 0.97 -0.75 4.13 4.69 1preA1 VAL 312 HB 0.34 -0.07 0.05 -0.04 2.12 2.41 1preA1 VAL 312 HG13 0.19 -0.02 -0.11 -0.04 0.97 0.99 1preA1 VAL 312 HG23 0.34 0.00 -0.23 -0.04 0.95 1.01 1preA1 SER 313 H -0.02 0.70 0.49 -0.55 8.46 9.08 1preA1 SER 313 HA -0.08 0.29 0.98 -0.75 4.49 4.93 1preA1 SER 313 HB2 -0.13 0.12 0.11 -0.04 3.95 4.01 1preA1 SER 313 HB3 -0.05 -0.05 0.02 -0.04 3.93 3.81 1preA1 TYR 314 H -0.68 0.47 0.27 -0.55 8.29 7.79 1preA1 TYR 314 HA -0.31 0.21 0.41 -0.75 4.56 4.11 1preA1 TYR 314 HB2 -0.86 0.05 0.09 -0.04 3.06 2.30 1preA1 TYR 314 HB3 -1.28 -0.08 -0.16 -0.04 2.98 1.43 1preA1 TYR 314 HD2 -0.09 0.01 -0.31 -0.04 7.15 6.72 1preA1 TYR 314 HE2 0.10 0.03 -0.07 -0.04 6.85 6.87 1preA1 ASP 315 H -0.08 0.73 0.36 -0.55 8.40 8.86 1preA1 ASP 315 HA -0.07 0.12 0.98 -0.75 4.63 4.91 1preA1 ASP 315 HB2 -0.01 -0.04 -0.00 -0.04 2.71 2.61 1preA1 ASP 315 HB3 0.00 0.00 -0.15 -0.04 2.70 2.51 1preA1 LEU 316 H 0.07 0.85 0.38 -0.55 8.37 9.13 1preA1 LEU 316 HA 0.15 0.20 0.91 -0.75 4.35 4.86 1preA1 LEU 316 HB2 0.14 0.02 -0.04 -0.04 1.64 1.71 1preA1 LEU 316 HB3 0.22 -0.13 0.21 -0.04 1.64 1.89 1preA1 LEU 316 HG 0.12 -0.02 -0.13 -0.04 1.64 1.56 1preA1 LEU 316 HD13 0.18 0.02 -0.08 -0.04 0.93 1.01 1preA1 LEU 316 HD23 0.03 -0.00 -0.06 -0.04 0.89 0.83 1preA1 THR 317 H 0.09 0.64 0.30 -0.55 8.28 8.76 1preA1 THR 317 HA 0.03 0.27 1.34 -0.75 4.39 5.27 1preA1 THR 317 HB 0.05 0.00 0.18 -0.04 4.32 4.51 1preA1 THR 317 HG23 0.03 0.00 -0.33 -0.04 1.22 0.88 1preA1 LEU 318 H 0.06 0.65 0.35 -0.55 8.37 8.88 1preA1 LEU 318 HA -0.12 0.17 0.77 -0.75 4.35 4.42 1preA1 LEU 318 HB2 -0.05 -0.05 0.14 -0.04 1.64 1.64 1preA1 LEU 318 HB3 -0.83 0.03 -0.01 -0.04 1.64 0.78 1preA1 LEU 318 HG 0.09 -0.02 -0.12 -0.04 1.64 1.55 1preA1 LEU 318 HD13 0.07 -0.01 -0.11 -0.04 0.93 0.84 1preA1 LEU 318 HD23 -0.10 0.01 -0.09 -0.04 0.89 0.67 1preA1 SER 319 H -0.01 0.57 0.35 -0.55 8.46 8.82 1preA1 SER 319 HA 0.24 0.35 1.04 -0.75 4.49 5.37 1preA1 SER 319 HB2 0.08 0.03 0.15 -0.04 3.95 4.16 1preA1 SER 319 HB3 0.10 -0.01 0.07 -0.04 3.93 4.05 1preA1 GLY 320 H 0.37 0.66 0.37 -0.55 8.43 9.29 1preA1 GLY 320 HA2 0.26 0.10 0.36 -0.51 4.01 4.21 1preA1 GLY 320 HA3 0.31 0.10 0.55 -0.51 4.01 4.46 1preA1 PHE 321 H 0.05 0.25 0.20 -0.55 8.34 8.28 1preA1 PHE 321 HA 0.14 0.16 1.17 -0.75 4.62 5.33 1preA1 PHE 321 HB2 0.14 0.22 -0.13 -0.04 3.15 3.34 1preA1 PHE 321 HB3 0.16 -0.11 -0.06 -0.04 3.06 3.02 1preA1 PHE 321 HD2 0.18 0.18 -0.13 -0.04 7.28 7.46 1preA1 PHE 321 HE2 0.35 0.02 -0.06 -0.04 7.38 7.64 1preA1 PHE 321 HZ 0.68 0.05 -0.11 -0.04 7.32 7.90 1preA1 LEU 322 H 0.19 0.40 0.14 -0.55 8.37 8.56 1preA1 LEU 322 HA -0.22 0.26 0.58 -0.75 4.35 4.22 1preA1 LEU 322 HB2 -0.14 -0.03 0.06 -0.04 1.64 1.49 1preA1 LEU 322 HB3 -0.25 0.05 0.06 -0.04 1.64 1.45 1preA1 LEU 322 HG -0.17 0.01 -0.05 -0.04 1.64 1.39 1preA1 LEU 322 HD13 -1.18 -0.03 -0.02 -0.04 0.93 -0.34 1preA1 LEU 322 HD23 -0.60 0.01 -0.22 -0.04 0.89 0.03 1preA1 ARG 323 H -0.11 0.57 0.21 -0.55 8.46 8.58 1preA1 ARG 323 HA 0.15 0.02 0.60 -0.75 4.34 4.36 1preA1 ARG 323 HB2 -0.07 0.17 0.06 -0.04 1.90 2.02 1preA1 ARG 323 HB3 -0.02 -0.20 -0.09 -0.04 1.80 1.45 1preA1 ARG 323 HG2 -0.18 0.20 -0.20 -0.04 1.67 1.44 1preA1 ARG 323 HG3 -0.13 -0.05 -0.04 -0.04 1.67 1.41 1preA1 ARG 323 HD2 -0.16 0.08 -0.29 -0.04 3.22 2.81 1preA1 ARG 323 HD3 -0.37 -0.06 -0.07 -0.04 3.22 2.68 1preA1 TRP 324 H 0.28 0.08 0.13 -0.55 7.97 7.92 1preA1 TRP 324 HA -0.03 0.14 0.38 -0.75 4.62 4.36 1preA1 TRP 324 HB2 -0.05 0.08 0.11 -0.04 3.23 3.33 1preA1 TRP 324 HB3 -0.04 -0.11 0.14 -0.04 3.23 3.17 1preA1 TRP 324 HD1 -0.04 0.15 0.17 -0.04 7.22 7.46 1preA1 TRP 324 HE1 -0.02 -0.03 0.01 -0.04 10.20 10.11 1preA1 TRP 324 HE3 -0.02 -0.09 -0.03 -0.04 7.59 7.41 1preA1 TRP 324 HZ2 -0.01 -0.01 -0.01 -0.04 7.44 7.36 1preA1 TRP 324 HZ3 0.00 -0.03 -0.01 -0.04 7.13 7.05 1preA1 TRP 324 HH2 -0.00 -0.02 -0.01 -0.04 7.19 7.12 1preA1 GLY 325 H 0.10 -0.01 -0.04 -0.55 8.43 7.94 1preA1 GLY 325 HA2 -1.02 0.02 0.36 -0.51 4.01 2.86 1preA1 GLY 325 HA3 -0.21 -0.01 0.26 -0.51 4.01 3.54 1preA1 GLY 326 H -0.11 0.04 -0.43 -0.55 8.43 7.39 1preA1 GLY 326 HA2 -0.19 0.06 0.30 -0.51 4.01 3.67 1preA1 GLY 326 HA3 0.11 0.02 0.35 -0.51 4.01 3.98 1preA1 ASN 327 H -0.37 0.18 0.13 -0.55 8.53 7.92 1preA1 ASN 327 HA -0.21 0.19 0.75 -0.75 4.76 4.74 1preA1 ASN 327 HB2 -0.24 -0.15 0.23 -0.04 2.88 2.68 1preA1 ASN 327 HB3 -0.23 0.04 0.20 -0.04 2.79 2.76 1preA1 ASN 327 HD21 -0.18 0.16 -0.15 -0.04 7.03 6.82 1preA1 ASN 327 HD22 -0.18 0.10 -0.15 -0.04 7.74 7.46 1preA1 ALA 328 H -0.14 0.50 0.15 -0.55 8.40 8.36 1preA1 ALA 328 HA -1.10 0.26 0.80 -0.75 4.34 3.56 1preA1 ALA 328 HB3 0.09 0.01 0.09 -0.04 1.41 1.56 1preA1 TRP 329 H -0.23 0.11 -0.14 -0.55 7.97 7.16 1preA1 TRP 329 HA -0.64 0.12 0.49 -0.75 4.62 3.84 1preA1 TRP 329 HB2 -1.01 0.04 0.10 -0.04 3.23 2.32 1preA1 TRP 329 HB3 -0.84 -0.04 0.09 -0.04 3.23 2.41 1preA1 TRP 329 HD1 -0.64 -0.07 -0.07 -0.04 7.22 6.40 1preA1 TRP 329 HE1 -0.03 0.01 -0.00 -0.04 10.20 10.14 1preA1 TRP 329 HE3 -2.98 -0.07 -0.13 -0.04 7.59 4.36 1preA1 TRP 329 HZ2 0.19 0.01 0.07 -0.04 7.44 7.67 1preA1 TRP 329 HZ3 -1.47 -0.05 -0.10 -0.04 7.13 5.47 1preA1 TRP 329 HH2 0.28 -0.01 0.08 -0.04 7.19 7.49 1preA1 TYR 330 H -1.05 0.68 0.28 -0.55 8.29 7.65 1preA1 TYR 330 HA -0.53 0.03 0.28 -0.75 4.56 3.58 1preA1 TYR 330 HB2 -0.41 0.02 -0.05 -0.04 3.06 2.58 1preA1 TYR 330 HB3 -0.75 0.03 -0.23 -0.04 2.98 1.99 1preA1 TYR 330 HD2 -1.11 0.06 -0.08 -0.04 7.15 5.98 1preA1 TYR 330 HE2 -0.30 -0.02 -0.01 -0.04 6.85 6.48 1preA1 THR 331 H -0.90 0.01 -0.41 -0.55 8.28 6.43 1preA1 THR 331 HA -0.40 0.25 0.86 -0.75 4.39 4.35 1preA1 THR 331 HB -0.27 -0.00 0.09 -0.04 4.32 4.09 1preA1 THR 331 HG23 -1.12 0.00 -0.09 -0.04 1.22 -0.03 1preA1 HIS 332 H -0.66 0.68 -0.27 -0.55 8.41 7.61 1preA1 HIS 332 HA -0.31 -0.03 0.24 -0.75 4.63 3.77 1preA1 HIS 332 HB2 -0.22 0.07 -0.31 -0.04 3.26 2.76 1preA1 HIS 332 HB3 -0.26 -0.01 0.11 -0.04 3.20 2.99 1preA1 HIS 332 HD2 -0.24 0.09 -0.22 -0.04 6.97 6.55 1preA1 HIS 332 HE1 -1.80 -0.05 0.02 -0.04 7.75 5.88 1preA1 PRO 333 HA -0.05 0.03 0.39 -0.51 4.44 4.31 1preA1 PRO 333 HB2 -0.08 -0.04 -0.03 -0.04 2.28 2.09 1preA1 PRO 333 HB3 -0.09 0.04 0.01 -0.04 2.02 1.94 1preA1 PRO 333 HG2 -0.41 0.05 0.05 -0.04 2.03 1.67 1preA1 PRO 333 HG3 -0.73 0.03 -0.00 -0.04 2.03 1.28 1preA1 PRO 333 HD2 -0.33 0.05 0.07 -0.04 3.68 3.43 1preA1 PRO 333 HD3 -0.14 0.02 -0.17 -0.04 3.65 3.32 1preA1 ASP 334 H 0.02 0.16 0.23 -0.55 8.40 8.27 1preA1 ASP 334 HA 0.12 0.24 0.58 -0.75 4.63 4.82 1preA1 ASP 334 HB2 0.57 -0.03 0.19 -0.04 2.71 3.40 1preA1 ASP 334 HB3 0.11 0.14 0.13 -0.04 2.70 3.04 1preA1 ASN 335 H 0.05 0.04 -0.34 -0.55 8.53 7.73 1preA1 ASN 335 HA 0.05 0.24 0.77 -0.75 4.76 5.07 1preA1 ASN 335 HB2 0.03 0.02 0.12 -0.04 2.88 3.00 1preA1 ASN 335 HB3 0.03 -0.03 0.01 -0.04 2.79 2.77 1preA1 ASN 335 HD21 0.06 -0.02 -0.07 -0.04 7.03 6.95 1preA1 ASN 335 HD22 0.04 0.01 -0.01 -0.04 7.74 7.73 1preA1 ARG 336 H 0.11 0.21 -0.60 -0.55 8.46 7.62 1preA1 ARG 336 HA 0.17 0.26 0.23 -0.75 4.34 4.25 1preA1 ARG 336 HB2 0.01 0.02 -0.35 -0.04 1.90 1.54 1preA1 ARG 336 HB3 0.00 -0.03 0.16 -0.04 1.80 1.89 1preA1 ARG 336 HG2 0.22 0.16 0.01 -0.04 1.67 2.01 1preA1 ARG 336 HG3 0.07 -0.01 -0.09 -0.04 1.67 1.59 1preA1 ARG 336 HD2 0.10 0.05 -0.02 -0.04 3.22 3.31 1preA1 ARG 336 HD3 0.20 -0.18 0.06 -0.04 3.22 3.25 1preA1 PRO 337 HA 0.13 0.11 0.48 -0.51 4.44 4.65 1preA1 PRO 337 HB2 0.39 0.11 -0.12 -0.04 2.28 2.62 1preA1 PRO 337 HB3 0.17 0.01 -0.00 -0.04 2.02 2.15 1preA1 PRO 337 HG2 0.10 0.01 -0.07 -0.04 2.03 2.02 1preA1 PRO 337 HG3 0.07 -0.01 -0.07 -0.04 2.03 1.98 1preA1 PRO 337 HD2 0.03 0.18 0.00 -0.04 3.68 3.85 1preA1 PRO 337 HD3 0.06 -0.08 -0.44 -0.04 3.65 3.15 1preA1 ASN 338 H 0.13 0.11 0.15 -0.55 8.53 8.37 1preA1 ASN 338 HA 0.26 0.11 0.61 -0.75 4.76 4.98 1preA1 ASN 338 HB2 0.06 -0.06 0.19 -0.04 2.88 3.02 1preA1 ASN 338 HB3 0.09 0.03 0.01 -0.04 2.79 2.87 1preA1 ASN 338 HD21 0.06 -0.00 0.00 -0.04 7.03 7.05 1preA1 ASN 338 HD22 0.05 -0.04 0.04 -0.04 7.74 7.75 1preA1 TRP 339 H 0.31 0.70 0.47 -0.55 7.97 8.90 1preA1 TRP 339 HA -0.10 0.12 1.00 -0.75 4.62 4.88 1preA1 TRP 339 HB2 -0.22 -0.03 -0.05 -0.04 3.23 2.90 1preA1 TRP 339 HB3 -0.28 -0.00 -0.10 -0.04 3.23 2.81 1preA1 TRP 339 HD1 0.18 -0.02 -0.26 -0.04 7.22 7.08 1preA1 TRP 339 HE1 -1.70 -0.03 -0.05 -0.04 10.20 8.38 1preA1 TRP 339 HE3 -0.22 -0.03 -0.34 -0.04 7.59 6.96 1preA1 TRP 339 HZ2 -2.26 -0.00 0.01 -0.04 7.44 5.15 1preA1 TRP 339 HZ3 -0.24 -0.04 -0.05 -0.04 7.13 6.76 1preA1 TRP 339 HH2 -0.42 -0.02 -0.00 -0.04 7.19 6.71 1preA1 ASN 340 H -0.86 0.24 0.18 -0.55 8.53 7.55 1preA1 ASN 340 HA 0.12 0.37 1.07 -0.75 4.76 5.57 1preA1 ASN 340 HB2 -0.19 -0.03 -0.02 -0.04 2.88 2.60 1preA1 ASN 340 HB3 -0.16 -0.04 0.02 -0.04 2.79 2.57 1preA1 ASN 340 HD21 -0.00 -0.02 -0.07 -0.04 7.03 6.89 1preA1 ASN 340 HD22 -0.05 -0.04 -0.11 -0.04 7.74 7.51 1preA1 HIS 341 H 0.21 0.63 0.32 -0.55 8.41 9.02 1preA1 HIS 341 HA 0.02 0.12 0.71 -0.75 4.63 4.73 1preA1 HIS 341 HB2 0.68 0.01 -0.14 -0.04 3.26 3.76 1preA1 HIS 341 HB3 0.35 -0.04 -0.04 -0.04 3.20 3.43 1preA1 HIS 341 HD2 0.22 0.04 0.09 -0.04 6.97 7.28 1preA1 HIS 341 HE1 0.07 0.30 0.06 -0.04 7.75 8.14 1preA1 THR 342 H -0.74 0.21 0.15 -0.55 8.28 7.35 1preA1 THR 342 HA -0.07 0.38 1.31 -0.75 4.39 5.26 1preA1 THR 342 HB -0.03 0.02 -0.09 -0.04 4.32 4.18 1preA1 THR 342 HG23 -0.11 -0.00 -0.28 -0.04 1.22 0.79 1preA1 PHE 343 H 0.16 0.73 0.41 -0.55 8.34 9.08 1preA1 PHE 343 HA 0.05 0.13 0.86 -0.75 4.62 4.90 1preA1 PHE 343 HB2 0.07 0.02 0.19 -0.04 3.15 3.39 1preA1 PHE 343 HB3 0.04 0.02 0.02 -0.04 3.06 3.10 1preA1 PHE 343 HD2 0.19 0.04 -0.10 -0.04 7.28 7.37 1preA1 PHE 343 HE2 0.29 0.02 -0.12 -0.04 7.38 7.52 1preA1 PHE 343 HZ -0.33 -0.04 -0.10 -0.04 7.32 6.81 1preA1 VAL 344 H 0.06 0.48 0.30 -0.55 8.24 8.54 1preA1 VAL 344 HA -0.07 0.12 0.93 -0.75 4.13 4.36 1preA1 VAL 344 HB -0.08 -0.06 0.23 -0.04 2.12 2.17 1preA1 VAL 344 HG13 -0.10 0.02 -0.23 -0.04 0.97 0.62 1preA1 VAL 344 HG23 -0.07 -0.02 -0.05 -0.04 0.95 0.76 1preA1 ILE 345 H -0.28 0.47 0.21 -0.55 8.25 8.11 1preA1 ILE 345 HA -0.19 0.03 0.69 -0.75 4.18 3.95 1preA1 ILE 345 HB -0.96 0.05 0.24 -0.04 1.89 1.18 1preA1 ILE 345 HG12 -0.13 -0.05 -0.11 -0.04 1.49 1.16 1preA1 ILE 345 HG13 -0.11 0.03 -0.05 -0.04 1.21 1.03 1preA1 ILE 345 HG23 -0.30 0.02 0.02 -0.04 0.93 0.63 1preA1 ILE 345 HD13 -0.09 0.00 -0.14 -0.04 0.88 0.60 1preA1 GLY 346 H -0.12 0.44 0.16 -0.55 8.43 8.36 1preA1 GLY 346 HA2 -0.09 0.02 0.28 -0.51 4.01 3.71 1preA1 GLY 346 HA3 -0.11 0.05 0.48 -0.51 4.01 3.91 1preA1 PRO 347 HA 0.02 -0.03 0.38 -0.51 4.44 4.31 1preA1 PRO 347 HB2 0.02 0.10 -0.07 -0.04 2.28 2.29 1preA1 PRO 347 HB3 0.01 -0.00 0.09 -0.04 2.02 2.08 1preA1 PRO 347 HG2 -0.02 0.04 0.00 -0.04 2.03 2.01 1preA1 PRO 347 HG3 -0.01 0.01 0.04 -0.04 2.03 2.04 1preA1 PRO 347 HD2 -0.05 0.12 0.16 -0.04 3.68 3.87 1preA1 PRO 347 HD3 -0.02 0.12 0.13 -0.04 3.65 3.83 1preA1 TYR 348 H 0.15 0.04 0.18 -0.55 8.29 8.10 1preA1 TYR 348 HA -0.04 0.02 0.38 -0.75 4.56 4.16 1preA1 TYR 348 HB2 -0.02 0.02 0.12 -0.04 3.06 3.13 1preA1 TYR 348 HB3 -0.03 0.01 0.13 -0.04 2.98 3.06 1preA1 TYR 348 HD2 -0.03 0.02 -0.20 -0.04 7.15 6.90 1preA1 TYR 348 HE2 -0.20 0.02 -0.16 -0.04 6.85 6.46 1preA1 LYS 349 H -0.44 0.00 0.19 -0.55 8.42 7.62 1preA1 LYS 349 HA -0.13 0.21 0.82 -0.75 4.32 4.47 1preA1 LYS 349 HB2 -0.13 0.14 0.01 -0.04 1.87 1.85 1preA1 LYS 349 HB3 -0.20 -0.07 0.08 -0.04 1.79 1.56 1preA1 LYS 349 HG2 -0.08 0.01 0.07 -0.04 1.46 1.43 1preA1 LYS 349 HG3 -0.07 0.03 -0.02 -0.04 1.46 1.35 1preA1 LYS 349 HD2 -0.13 -0.05 -0.12 -0.04 1.69 1.35 1preA1 LYS 349 HD3 -0.10 -0.03 -0.12 -0.04 1.68 1.39 1preA1 LYS 349 HE2 -0.06 -0.03 -0.05 -0.04 2.99 2.82 1preA1 LYS 349 HE3 -0.05 0.02 -0.03 -0.04 2.99 2.88 1preA1 ASP 350 H -0.68 0.16 0.20 -0.55 8.40 7.53 1preA1 ASP 350 HA -0.51 0.14 0.36 -0.75 4.63 3.87 1preA1 ASP 350 HB2 -0.16 -0.06 0.19 -0.04 2.71 2.64 1preA1 ASP 350 HB3 -0.17 0.34 0.14 -0.04 2.70 2.97 1preA1 LYS 351 H -0.27 0.24 0.15 -0.55 8.42 7.99 1preA1 LYS 351 HA -0.38 0.03 0.42 -0.75 4.32 3.64 1preA1 LYS 351 HB2 -0.37 0.03 0.06 -0.04 1.87 1.55 1preA1 LYS 351 HB3 -0.25 0.07 0.06 -0.04 1.79 1.63 1preA1 LYS 351 HG2 -0.67 -0.00 0.09 -0.04 1.46 0.83 1preA1 LYS 351 HG3 -0.14 -0.03 0.15 -0.04 1.46 1.41 1preA1 LYS 351 HD2 0.26 0.04 0.04 -0.04 1.69 1.98 1preA1 LYS 351 HD3 0.14 0.04 0.02 -0.04 1.68 1.84 1preA1 LYS 351 HE2 -0.04 0.01 0.01 -0.04 2.99 2.93 1preA1 LYS 351 HE3 0.00 -0.02 0.03 -0.04 2.99 2.97 1preA1 ALA 352 H -0.49 0.09 -0.12 -0.55 8.40 7.33 1preA1 ALA 352 HA -2.10 0.08 0.44 -0.75 4.34 2.00 1preA1 ALA 352 HB3 -0.20 0.02 0.07 -0.04 1.41 1.25 1preA1 SER 353 H -0.26 0.15 -0.32 -0.55 8.46 7.48 1preA1 SER 353 HA 0.15 0.32 1.00 -0.75 4.49 5.20 1preA1 SER 353 HB2 -0.02 -0.25 0.31 -0.04 3.95 3.95 1preA1 SER 353 HB3 -0.11 0.12 0.09 -0.04 3.93 3.99 1preA1 SER 354 H -0.05 0.42 -0.16 -0.55 8.46 8.12 1preA1 SER 354 HA 0.03 0.22 0.90 -0.75 4.49 4.89 1preA1 SER 354 HB2 -0.10 0.11 0.10 -0.04 3.95 4.02 1preA1 SER 354 HB3 0.19 -0.06 0.29 -0.04 3.93 4.31 1preA1 ILE 355 H -0.06 0.30 0.11 -0.55 8.25 8.04 1preA1 ILE 355 HA -0.07 0.07 0.38 -0.75 4.18 3.81 1preA1 ILE 355 HB -0.32 0.01 0.13 -0.04 1.89 1.66 1preA1 ILE 355 HG12 -0.75 0.00 -0.01 -0.04 1.49 0.69 1preA1 ILE 355 HG13 -0.59 -0.01 0.04 -0.04 1.21 0.61 1preA1 ILE 355 HG23 -0.78 0.01 -0.16 -0.04 0.93 -0.04 1preA1 ILE 355 HD13 -0.52 0.02 -0.04 -0.04 0.88 0.30 1preA1 ARG 356 H -0.11 0.13 -0.13 -0.55 8.46 7.80 1preA1 ARG 356 HA -0.15 0.09 0.32 -0.75 4.34 3.84 1preA1 ARG 356 HB2 -0.08 0.03 0.10 -0.04 1.90 1.90 1preA1 ARG 356 HB3 0.03 0.00 -0.10 -0.04 1.80 1.69 1preA1 ARG 356 HG2 -0.04 -0.01 -0.01 -0.04 1.67 1.56 1preA1 ARG 356 HG3 -0.16 0.03 0.05 -0.04 1.67 1.55 1preA1 ARG 356 HD2 -0.03 -0.04 -0.02 -0.04 3.22 3.09 1preA1 ARG 356 HD3 -0.07 0.04 -0.01 -0.04 3.22 3.14 1preA1 TYR 357 H 0.18 0.04 -0.28 -0.55 8.29 7.68 1preA1 TYR 357 HA 0.06 0.10 0.41 -0.75 4.56 4.37 1preA1 TYR 357 HB2 0.21 -0.04 0.11 -0.04 3.06 3.30 1preA1 TYR 357 HB3 0.09 0.09 0.23 -0.04 2.98 3.35 1preA1 TYR 357 HD2 0.08 0.04 -0.03 -0.04 7.15 7.20 1preA1 TYR 357 HE2 0.14 0.04 -0.02 -0.04 6.85 6.98 1preA1 GLN 358 H 0.28 0.49 -0.01 -0.55 8.47 8.68 1preA1 GLN 358 HA 0.23 0.01 0.25 -0.75 4.36 4.10 1preA1 GLN 358 HB2 0.25 0.15 0.16 -0.04 2.15 2.67 1preA1 GLN 358 HB3 0.75 -0.08 0.01 -0.04 2.02 2.67 1preA1 GLN 358 HG2 0.43 -0.07 0.08 -0.04 2.40 2.79 1preA1 GLN 358 HG3 0.29 0.26 0.17 -0.04 2.39 3.07 1preA1 GLN 358 HE21 0.48 0.02 0.08 -0.04 6.97 7.51 1preA1 GLN 358 HE22 -0.29 0.17 0.13 -0.04 7.69 7.66 1preA1 TRP 359 H -0.05 0.61 -0.19 -0.55 7.97 7.79 1preA1 TRP 359 HA -0.29 -0.05 0.44 -0.75 4.62 3.97 1preA1 TRP 359 HB2 -0.94 -0.03 0.03 -0.04 3.23 2.25 1preA1 TRP 359 HB3 -0.41 -0.01 0.11 -0.04 3.23 2.87 1preA1 TRP 359 HD1 -0.20 0.02 -0.29 -0.04 7.22 6.70 1preA1 TRP 359 HE1 -0.14 0.19 -0.13 -0.04 10.20 10.08 1preA1 TRP 359 HE3 -0.39 -0.05 -0.05 -0.04 7.59 7.06 1preA1 TRP 359 HZ2 -0.06 0.17 -0.02 -0.04 7.44 7.48 1preA1 TRP 359 HZ3 0.16 -0.03 -0.08 -0.04 7.13 7.14 1preA1 TRP 359 HH2 -0.02 -0.06 -0.07 -0.04 7.19 7.00 1preA1 ASP 360 H 0.06 0.69 -0.02 -0.55 8.40 8.58 1preA1 ASP 360 HA -0.05 0.04 0.48 -0.75 4.63 4.34 1preA1 ASP 360 HB2 -0.04 0.13 0.16 -0.04 2.71 2.91 1preA1 ASP 360 HB3 -0.03 -0.06 0.10 -0.04 2.70 2.67 1preA1 LYS 361 H -0.17 0.40 -0.46 -0.55 8.42 7.63 1preA1 LYS 361 HA -0.12 0.18 0.98 -0.75 4.32 4.60 1preA1 LYS 361 HB2 -0.33 0.04 0.00 -0.04 1.87 1.54 1preA1 LYS 361 HB3 -0.15 -0.10 0.17 -0.04 1.79 1.68 1preA1 LYS 361 HG2 -0.21 0.07 -0.23 -0.04 1.46 1.04 1preA1 LYS 361 HG3 -0.65 0.12 -0.07 -0.04 1.46 0.81 1preA1 LYS 361 HD2 -0.54 -0.05 -0.02 -0.04 1.69 1.04 1preA1 LYS 361 HD3 -0.11 -0.04 0.02 -0.04 1.68 1.51 1preA1 LYS 361 HE2 -0.12 -0.02 -0.02 -0.04 2.99 2.78 1preA1 LYS 361 HE3 0.05 -0.03 -0.01 -0.04 2.99 2.96 1preA1 ARG 362 H -0.25 0.39 -0.34 -0.55 8.46 7.71 1preA1 ARG 362 HA -0.07 0.03 0.37 -0.75 4.34 3.91 1preA1 ARG 362 HB2 -0.23 -0.24 0.10 -0.04 1.90 1.49 1preA1 ARG 362 HB3 -0.40 0.38 0.20 -0.04 1.80 1.93 1preA1 ARG 362 HG2 -1.03 0.01 -0.06 -0.04 1.67 0.54 1preA1 ARG 362 HG3 -1.08 -0.07 -0.36 -0.04 1.67 0.12 1preA1 ARG 362 HD2 -0.82 -0.07 -0.13 -0.04 3.22 2.17 1preA1 ARG 362 HD3 -0.69 -0.15 -0.12 -0.04 3.22 2.22 1preA1 TYR 363 H -0.14 0.16 -0.23 -0.55 8.29 7.52 1preA1 TYR 363 HA -0.05 0.13 0.64 -0.75 4.56 4.53 1preA1 TYR 363 HB2 -0.07 0.03 0.01 -0.04 3.06 3.00 1preA1 TYR 363 HB3 -0.05 0.01 0.09 -0.04 2.98 2.98 1preA1 TYR 363 HD2 -0.07 0.03 0.01 -0.04 7.15 7.08 1preA1 TYR 363 HE2 -0.08 -0.02 -0.01 -0.04 6.85 6.69 1preA1 ILE 364 H 0.01 0.33 -0.42 -0.55 8.25 7.62 1preA1 ILE 364 HA 0.03 0.13 0.69 -0.75 4.18 4.28 1preA1 ILE 364 HB 0.00 0.21 0.22 -0.04 1.89 2.28 1preA1 ILE 364 HG12 0.02 0.04 -0.09 -0.04 1.49 1.43 1preA1 ILE 364 HG13 0.01 -0.06 -0.06 -0.04 1.21 1.06 1preA1 ILE 364 HG23 0.02 -0.07 0.05 -0.04 0.93 0.89 1preA1 ILE 364 HD13 0.00 0.01 0.03 -0.04 0.88 0.88 1preA1 PRO 365 HA -0.02 0.06 0.32 -0.51 4.44 4.29 1preA1 PRO 365 HB2 -0.00 -0.05 0.05 -0.04 2.28 2.23 1preA1 PRO 365 HB3 -0.01 0.05 0.05 -0.04 2.02 2.06 1preA1 PRO 365 HG2 0.01 0.01 0.09 -0.04 2.03 2.10 1preA1 PRO 365 HG3 0.02 0.05 0.06 -0.04 2.03 2.12 1preA1 PRO 365 HD2 0.02 0.03 0.30 -0.04 3.68 3.99 1preA1 PRO 365 HD3 0.05 0.53 -0.18 -0.04 3.65 4.01 1preA1 GLY 366 H -0.00 0.03 -0.43 -0.55 8.43 7.48 1preA1 GLY 366 HA2 -0.03 0.02 0.33 -0.51 4.01 3.82 1preA1 GLY 366 HA3 -0.00 -0.03 0.26 -0.51 4.01 3.73 1preA1 GLU 367 H 0.01 0.49 -0.08 -0.55 8.60 8.47 1preA1 GLU 367 HA 0.07 -0.01 0.44 -0.75 4.29 4.04 1preA1 GLU 367 HB2 0.03 0.30 0.14 -0.04 2.09 2.53 1preA1 GLU 367 HB3 0.15 -0.10 -0.02 -0.04 1.99 1.98 1preA1 GLU 367 HG2 0.06 -0.06 0.07 -0.04 2.34 2.37 1preA1 GLU 367 HG3 0.04 -0.01 0.07 -0.04 2.34 2.39 1preA1 VAL 368 H -0.07 0.34 -0.25 -0.55 8.24 7.71 1preA1 VAL 368 HA -0.04 -0.01 0.57 -0.75 4.13 3.89 1preA1 VAL 368 HB -0.14 -0.05 0.07 -0.04 2.12 1.96 1preA1 VAL 368 HG13 0.00 -0.01 -0.01 -0.04 0.97 0.92 1preA1 VAL 368 HG23 -0.08 -0.00 0.13 -0.04 0.95 0.96 1preA1 LYS 369 H -0.63 0.29 0.26 -0.55 8.42 7.79 1preA1 LYS 369 HA -1.78 0.21 0.85 -0.75 4.32 2.84 1preA1 LYS 369 HB2 -2.41 -0.04 0.02 -0.04 1.87 -0.60 1preA1 LYS 369 HB3 -1.26 -0.05 0.15 -0.04 1.79 0.60 1preA1 LYS 369 HG2 -0.58 0.03 -0.12 -0.04 1.46 0.75 1preA1 LYS 369 HG3 -0.57 0.08 -0.41 -0.04 1.46 0.52 1preA1 LYS 369 HD2 -0.53 -0.05 -0.01 -0.04 1.69 1.06 1preA1 LYS 369 HD3 -0.44 -0.07 0.00 -0.04 1.68 1.14 1preA1 LYS 369 HE2 -0.19 -0.02 -0.01 -0.04 2.99 2.73 1preA1 LYS 369 HE3 -0.16 0.27 0.02 -0.04 2.99 3.08 1preA1 TRP 370 H -0.31 0.12 -0.02 -0.55 7.97 7.21 1preA1 TRP 370 HA -1.22 0.27 1.06 -0.75 4.62 3.98 1preA1 TRP 370 HB2 0.02 -0.09 0.23 -0.04 3.23 3.35 1preA1 TRP 370 HB3 -0.26 0.03 0.13 -0.04 3.23 3.09 1preA1 TRP 370 HD1 0.41 0.01 0.08 -0.04 7.22 7.67 1preA1 TRP 370 HE1 0.13 -0.03 0.02 -0.04 10.20 10.28 1preA1 TRP 370 HE3 0.07 0.02 0.07 -0.04 7.59 7.71 1preA1 TRP 370 HZ2 0.04 -0.02 -0.01 -0.04 7.44 7.41 1preA1 TRP 370 HZ3 0.17 0.17 0.06 -0.04 7.13 7.49 1preA1 TRP 370 HH2 0.08 -0.01 -0.01 -0.04 7.19 7.20 1preA1 TRP 371 H 0.31 0.16 0.17 -0.55 7.97 8.06 1preA1 TRP 371 HA -0.30 0.18 0.71 -0.75 4.62 4.45 1preA1 TRP 371 HB2 -0.37 -0.01 -0.01 -0.04 3.23 2.79 1preA1 TRP 371 HB3 -0.78 0.04 -0.09 -0.04 3.23 2.36 1preA1 TRP 371 HD1 0.54 0.03 -0.02 -0.04 7.22 7.74 1preA1 TRP 371 HE1 -1.26 0.03 -0.08 -0.04 10.20 8.85 1preA1 TRP 371 HE3 -0.10 -0.03 -0.32 -0.04 7.59 7.10 1preA1 TRP 371 HZ2 0.26 0.00 -0.12 -0.04 7.44 7.54 1preA1 TRP 371 HZ3 -0.19 0.02 -0.01 -0.04 7.13 6.91 1preA1 TRP 371 HH2 0.01 0.04 -0.13 -0.04 7.19 7.06 1preA1 ASP 372 H -0.13 0.67 0.18 -0.55 8.40 8.57 1preA1 ASP 372 HA -0.01 0.10 0.70 -0.75 4.63 4.66 1preA1 ASP 372 HB2 -0.16 0.11 -0.02 -0.04 2.71 2.60 1preA1 ASP 372 HB3 -0.04 0.05 0.26 -0.04 2.70 2.92 1preA1 TRP 373 H 0.20 0.33 0.07 -0.55 7.97 8.01 1preA1 TRP 373 HA 0.20 0.08 0.46 -0.75 4.62 4.60 1preA1 TRP 373 HB2 -0.11 0.12 0.05 -0.04 3.23 3.24 1preA1 TRP 373 HB3 0.06 0.02 0.04 -0.04 3.23 3.30 1preA1 TRP 373 HD1 0.21 0.14 -0.18 -0.04 7.22 7.34 1preA1 TRP 373 HE1 0.43 -0.02 -0.05 -0.04 10.20 10.51 1preA1 TRP 373 HE3 0.43 -0.03 -0.05 -0.04 7.59 7.90 1preA1 TRP 373 HZ2 -0.01 -0.00 -0.07 -0.04 7.44 7.32 1preA1 TRP 373 HZ3 0.06 0.02 -0.08 -0.04 7.13 7.09 1preA1 TRP 373 HH2 -0.22 0.02 -0.08 -0.04 7.19 6.86 1preA1 ASN 374 H 0.06 0.14 -0.13 -0.55 8.53 8.05 1preA1 ASN 374 HA -0.10 0.09 0.41 -0.75 4.76 4.41 1preA1 ASN 374 HB2 -0.00 0.02 0.07 -0.04 2.88 2.93 1preA1 ASN 374 HB3 0.01 0.03 -0.02 -0.04 2.79 2.77 1preA1 ASN 374 HD21 -0.75 0.03 -0.09 -0.04 7.03 6.18 1preA1 ASN 374 HD22 -0.17 -0.04 -0.02 -0.04 7.74 7.47 1preA1 TRP 375 H 0.27 0.09 -0.34 -0.55 7.97 7.44 1preA1 TRP 375 HA -0.01 0.04 0.41 -0.75 4.62 4.31 1preA1 TRP 375 HB2 0.07 -0.02 0.07 -0.04 3.23 3.31 1preA1 TRP 375 HB3 0.02 0.19 0.14 -0.04 3.23 3.54 1preA1 TRP 375 HD1 -0.06 -0.03 -0.00 -0.04 7.22 7.08 1preA1 TRP 375 HE1 -0.10 0.01 -0.03 -0.04 10.20 10.04 1preA1 TRP 375 HE3 -0.02 -0.06 -0.19 -0.04 7.59 7.28 1preA1 TRP 375 HZ2 -0.06 -0.02 -0.17 -0.04 7.44 7.15 1preA1 TRP 375 HZ3 -0.03 0.33 -0.13 -0.04 7.13 7.26 1preA1 TRP 375 HH2 -0.06 0.13 -0.34 -0.04 7.19 6.88 1preA1 THR 376 H 0.34 0.30 -0.18 -0.55 8.28 8.19 1preA1 THR 376 HA -0.29 0.10 0.26 -0.75 4.39 3.71 1preA1 THR 376 HB 0.12 0.01 -0.04 -0.04 4.32 4.37 1preA1 THR 376 HG23 0.21 0.05 -0.03 -0.04 1.22 1.41 1preA1 ILE 377 H 0.06 0.38 -0.30 -0.55 8.25 7.84 1preA1 ILE 377 HA 0.01 0.02 0.16 -0.75 4.18 3.62 1preA1 ILE 377 HB -0.04 0.12 0.11 -0.04 1.89 2.03 1preA1 ILE 377 HG12 0.22 -0.06 -0.03 -0.04 1.49 1.58 1preA1 ILE 377 HG13 -0.04 0.38 0.09 -0.04 1.21 1.59 1preA1 ILE 377 HG23 0.01 -0.02 -0.15 -0.04 0.93 0.72 1preA1 ILE 377 HD13 -0.33 -0.02 -0.04 -0.04 0.88 0.45 1preA1 GLN 378 H -0.13 0.54 -0.10 -0.55 8.47 8.24 1preA1 GLN 378 HA -0.11 -0.03 0.41 -0.75 4.36 3.87 1preA1 GLN 378 HB2 -0.11 -0.07 0.09 -0.04 2.15 2.01 1preA1 GLN 378 HB3 -0.15 0.17 0.20 -0.04 2.02 2.20 1preA1 GLN 378 HG2 -0.51 0.05 0.04 -0.04 2.40 1.94 1preA1 GLN 378 HG3 -0.23 -0.03 -0.30 -0.04 2.39 1.79 1preA1 GLN 378 HE21 -0.03 -0.03 -0.02 -0.04 6.97 6.85 1preA1 GLN 378 HE22 -0.12 0.01 -0.04 -0.04 7.69 7.50 1preA1 GLN 379 H -0.58 0.61 -0.05 -0.55 8.47 7.90 1preA1 GLN 379 HA -0.39 -0.03 0.31 -0.75 4.36 3.51 1preA1 GLN 379 HB2 -0.76 0.06 0.07 -0.04 2.15 1.49 1preA1 GLN 379 HB3 -0.54 -0.05 -0.10 -0.04 2.02 1.29 1preA1 GLN 379 HG2 -2.00 0.14 0.00 -0.04 2.40 0.51 1preA1 GLN 379 HG3 -3.24 -0.01 -0.13 -0.04 2.39 -1.03 1preA1 GLN 379 HE21 -0.20 -0.04 -0.04 -0.04 6.97 6.65 1preA1 GLN 379 HE22 -0.70 -0.01 -0.03 -0.04 7.69 6.91 1preA1 ASN 380 H -0.26 0.68 -0.06 -0.55 8.53 8.34 1preA1 ASN 380 HA -0.14 0.14 0.93 -0.75 4.76 4.94 1preA1 ASN 380 HB2 -0.32 0.05 -0.02 -0.04 2.88 2.55 1preA1 ASN 380 HB3 -0.33 -0.12 0.07 -0.04 2.79 2.37 1preA1 ASN 380 HD21 -0.10 0.04 -0.01 -0.04 7.03 6.91 1preA1 ASN 380 HD22 -0.27 0.05 0.02 -0.04 7.74 7.50 1preA1 GLY 381 H -0.13 0.90 0.03 -0.55 8.43 8.69 1preA1 GLY 381 HA2 -0.05 -0.00 0.46 -0.51 4.01 3.90 1preA1 GLY 381 HA3 -0.06 0.10 0.73 -0.51 4.01 4.27 1preA1 LEU 382 H 0.00 0.17 0.15 -0.55 8.37 8.15 1preA1 LEU 382 HA 0.12 0.07 0.38 -0.75 4.35 4.16 1preA1 LEU 382 HB2 0.05 0.04 0.14 -0.04 1.64 1.83 1preA1 LEU 382 HB3 0.05 -0.02 0.09 -0.04 1.64 1.73 1preA1 LEU 382 HG 0.16 -0.01 -0.17 -0.04 1.64 1.59 1preA1 LEU 382 HD13 0.27 0.02 0.02 -0.04 0.93 1.20 1preA1 LEU 382 HD23 0.11 0.01 -0.04 -0.04 0.89 0.93 1preA1 SER 383 H 0.00 0.15 -0.04 -0.55 8.46 8.03 1preA1 SER 383 HA 0.01 0.11 0.36 -0.75 4.49 4.21 1preA1 SER 383 HB2 -0.02 0.03 0.08 -0.04 3.95 4.01 1preA1 SER 383 HB3 0.00 0.01 0.08 -0.04 3.93 3.98 1preA1 THR 384 H -0.05 0.24 -0.42 -0.55 8.28 7.51 1preA1 THR 384 HA -0.06 0.06 0.49 -0.75 4.39 4.12 1preA1 THR 384 HB -0.15 0.26 0.04 -0.04 4.32 4.43 1preA1 THR 384 HG23 -0.19 -0.01 -0.17 -0.04 1.22 0.81 1preA1 MET 385 H -0.07 0.45 -0.07 -0.55 8.47 8.24 1preA1 MET 385 HA -0.10 0.03 0.36 -0.75 4.52 4.06 1preA1 MET 385 HB2 0.24 0.09 0.03 -0.04 2.15 2.47 1preA1 MET 385 HB3 0.17 -0.05 -0.08 -0.04 2.03 2.03 1preA1 MET 385 HG2 -0.03 0.20 -0.17 -0.04 2.63 2.60 1preA1 MET 385 HG3 0.23 -0.08 -0.28 -0.04 2.56 2.39 1preA1 MET 385 HE3 0.33 -0.02 -0.07 -0.04 2.10 2.30 1preA1 GLN 386 H -0.04 0.51 -0.11 -0.55 8.47 8.29 1preA1 GLN 386 HA -0.51 0.04 0.58 -0.75 4.36 3.72 1preA1 GLN 386 HB2 -0.20 -0.01 0.08 -0.04 2.15 1.98 1preA1 GLN 386 HB3 -0.17 0.08 0.00 -0.04 2.02 1.90 1preA1 GLN 386 HG2 0.01 0.13 0.06 -0.04 2.40 2.56 1preA1 GLN 386 HG3 -0.05 -0.01 -0.08 -0.04 2.39 2.21 1preA1 GLN 386 HE21 0.08 -0.06 -0.07 -0.04 6.97 6.88 1preA1 GLN 386 HE22 0.04 -0.10 -0.13 -0.04 7.69 7.47 1preA1 ASN 387 H -0.09 0.51 -0.30 -0.55 8.53 8.11 1preA1 ASN 387 HA -0.10 0.05 0.54 -0.75 4.76 4.49 1preA1 ASN 387 HB2 -0.07 0.14 0.20 -0.04 2.88 3.12 1preA1 ASN 387 HB3 -0.07 -0.06 0.06 -0.04 2.79 2.68 1preA1 ASN 387 HD21 -0.04 -0.07 -0.00 -0.04 7.03 6.88 1preA1 ASN 387 HD22 -0.05 -0.02 -0.00 -0.04 7.74 7.63 1preA1 ASN 388 H -0.08 0.53 -0.18 -0.55 8.53 8.24 1preA1 ASN 388 HA -0.05 0.03 0.50 -0.75 4.76 4.48 1preA1 ASN 388 HB2 0.13 0.03 0.07 -0.04 2.88 3.07 1preA1 ASN 388 HB3 0.01 0.11 0.20 -0.04 2.79 3.06 1preA1 ASN 388 HD21 0.21 -0.08 -0.15 -0.04 7.03 6.98 1preA1 ASN 388 HD22 0.25 0.01 -0.09 -0.04 7.74 7.86 1preA1 LEU 389 H -0.23 0.71 0.01 -0.55 8.37 8.31 1preA1 LEU 389 HA -0.21 -0.01 0.43 -0.75 4.35 3.81 1preA1 LEU 389 HB2 -0.60 0.08 0.01 -0.04 1.64 1.10 1preA1 LEU 389 HB3 -0.48 -0.08 0.05 -0.04 1.64 1.09 1preA1 LEU 389 HG -0.28 0.26 0.10 -0.04 1.64 1.68 1preA1 LEU 389 HD13 -0.95 -0.02 -0.09 -0.04 0.93 -0.17 1preA1 LEU 389 HD23 -0.14 -0.03 -0.07 -0.04 0.89 0.61 1preA1 ALA 390 H -0.20 0.34 -0.58 -0.55 8.40 7.41 1preA1 ALA 390 HA -0.18 0.12 0.36 -0.75 4.34 3.89 1preA1 ALA 390 HB3 -0.13 0.02 -0.05 -0.04 1.41 1.21 1preA1 ARG 391 H -0.11 0.37 -0.25 -0.55 8.46 7.91 1preA1 ARG 391 HA -0.07 0.08 0.56 -0.75 4.34 4.16 1preA1 ARG 391 HB2 -0.07 0.04 0.12 -0.04 1.90 1.94 1preA1 ARG 391 HB3 -0.06 0.01 0.06 -0.04 1.80 1.77 1preA1 ARG 391 HG2 -0.08 0.05 0.03 -0.04 1.67 1.63 1preA1 ARG 391 HG3 -0.07 -0.03 0.05 -0.04 1.67 1.58 1preA1 ARG 391 HD2 -0.05 0.01 0.01 -0.04 3.22 3.15 1preA1 ARG 391 HD3 -0.05 0.01 -0.02 -0.04 3.22 3.12 1preA1 VAL 392 H -0.12 0.32 -0.11 -0.55 8.24 7.78 1preA1 VAL 392 HA -0.12 0.05 0.43 -0.75 4.13 3.74 1preA1 VAL 392 HB -0.15 -0.00 0.08 -0.04 2.12 2.01 1preA1 VAL 392 HG13 -0.15 -0.02 -0.17 -0.04 0.97 0.60 1preA1 VAL 392 HG23 -0.11 -0.01 -0.17 -0.04 0.95 0.63 1preA1 LEU 393 H -0.14 0.39 -0.32 -0.55 8.37 7.75 1preA1 LEU 393 HA -0.10 0.08 0.58 -0.75 4.35 4.15 1preA1 LEU 393 HB2 -0.17 0.22 0.09 -0.04 1.64 1.74 1preA1 LEU 393 HB3 -0.14 -0.07 0.10 -0.04 1.64 1.49 1preA1 LEU 393 HG -0.24 -0.01 0.01 -0.04 1.64 1.36 1preA1 LEU 393 HD13 -0.27 -0.04 -0.02 -0.04 0.93 0.56 1preA1 LEU 393 HD23 -0.17 -0.03 -0.01 -0.04 0.89 0.63 1preA1 ARG 394 H -0.06 0.19 -0.50 -0.55 8.46 7.53 1preA1 ARG 394 HA -0.05 -0.07 0.38 -0.75 4.34 3.85 1preA1 ARG 394 HB2 -0.05 0.07 0.16 -0.04 1.90 2.05 1preA1 ARG 394 HB3 -0.01 0.06 0.07 -0.04 1.80 1.88 1preA1 ARG 394 HG2 -0.01 0.06 -0.34 -0.04 1.67 1.34 1preA1 ARG 394 HG3 -0.03 0.02 -0.17 -0.04 1.67 1.45 1preA1 ARG 394 HD2 -0.03 -0.02 0.02 -0.04 3.22 3.14 1preA1 ARG 394 HD3 -0.01 -0.01 -0.02 -0.04 3.22 3.14 1preA1 PRO 395 HA 0.00 0.05 0.40 -0.51 4.44 4.38 1preA1 PRO 395 HB2 -0.01 -0.09 -0.07 -0.04 2.28 2.07 1preA1 PRO 395 HB3 -0.02 0.01 0.09 -0.04 2.02 2.06 1preA1 PRO 395 HG2 -0.02 -0.04 -0.13 -0.04 2.03 1.80 1preA1 PRO 395 HG3 -0.03 0.01 0.04 -0.04 2.03 2.01 1preA1 PRO 395 HD2 -0.04 0.05 0.17 -0.04 3.68 3.82 1preA1 PRO 395 HD3 -0.05 0.15 0.21 -0.04 3.65 3.93 1preA1 VAL 396 H 0.06 0.27 0.28 -0.55 8.24 8.30 1preA1 VAL 396 HA 0.04 0.16 1.14 -0.75 4.13 4.71 1preA1 VAL 396 HB 0.06 0.02 0.11 -0.04 2.12 2.27 1preA1 VAL 396 HG13 0.18 0.09 0.03 -0.04 0.97 1.23 1preA1 VAL 396 HG23 0.09 -0.04 -0.12 -0.04 0.95 0.84 1preA1 ARG 397 H 0.03 0.76 0.39 -0.55 8.46 9.09 1preA1 ARG 397 HA 0.07 0.03 0.95 -0.75 4.34 4.64 1preA1 ARG 397 HB2 0.02 -0.02 -0.11 -0.04 1.90 1.75 1preA1 ARG 397 HB3 0.02 0.01 -0.10 -0.04 1.80 1.68 1preA1 ARG 397 HG2 0.01 0.00 -0.21 -0.04 1.67 1.43 1preA1 ARG 397 HG3 0.00 -0.03 -0.14 -0.04 1.67 1.46 1preA1 ARG 397 HD2 -0.01 -0.01 -0.16 -0.04 3.22 3.00 1preA1 ARG 397 HD3 -0.01 -0.01 -0.17 -0.04 3.22 2.98 1preA1 ALA 398 H 0.07 0.47 0.32 -0.55 8.40 8.71 1preA1 ALA 398 HA 0.01 0.29 0.93 -0.75 4.34 4.81 1preA1 ALA 398 HB3 0.03 -0.02 -0.02 -0.04 1.41 1.36 1preA1 GLY 399 H -0.01 0.44 0.17 -0.55 8.43 8.49 1preA1 GLY 399 HA2 0.01 0.22 0.74 -0.51 4.01 4.47 1preA1 GLY 399 HA3 0.01 0.00 0.31 -0.51 4.01 3.81 1preA1 ILE 400 H 0.05 0.61 0.12 -0.55 8.25 8.47 1preA1 ILE 400 HA 0.09 0.09 0.97 -0.75 4.18 4.57 1preA1 ILE 400 HB -0.05 -0.05 0.03 -0.04 1.89 1.77 1preA1 ILE 400 HG12 -0.07 0.03 -0.29 -0.04 1.49 1.12 1preA1 ILE 400 HG13 -0.15 -0.01 -0.17 -0.04 1.21 0.83 1preA1 ILE 400 HG23 0.05 0.00 -0.10 -0.04 0.93 0.84 1preA1 ILE 400 HD13 -0.01 0.06 -0.48 -0.04 0.88 0.42 1preA1 THR 401 H 0.11 0.09 0.10 -0.55 8.28 8.04 1preA1 THR 401 HA -0.22 0.26 0.95 -0.75 4.39 4.63 1preA1 THR 401 HB -0.06 0.06 0.12 -0.04 4.32 4.40 1preA1 THR 401 HG23 0.01 0.01 -0.07 -0.04 1.22 1.13 1preA1 GLY 402 H -0.49 0.62 0.31 -0.55 8.43 8.33 1preA1 GLY 402 HA2 -0.03 -0.08 0.34 -0.51 4.01 3.74 1preA1 GLY 402 HA3 0.04 0.30 0.40 -0.51 4.01 4.23 1preA1 ASP 403 H 0.19 0.11 0.20 -0.55 8.40 8.35 1preA1 ASP 403 HA 0.26 0.12 1.05 -0.75 4.63 5.31 1preA1 ASP 403 HB2 0.10 -0.08 0.16 -0.04 2.71 2.85 1preA1 ASP 403 HB3 0.09 0.14 -0.05 -0.04 2.70 2.85 1preA1 PHE 404 H 0.31 0.77 0.47 -0.55 8.34 9.34 1preA1 PHE 404 HA 0.01 0.24 1.07 -0.75 4.62 5.19 1preA1 PHE 404 HB2 0.16 -0.04 0.00 -0.04 3.15 3.24 1preA1 PHE 404 HB3 -0.26 0.02 0.10 -0.04 3.06 2.88 1preA1 PHE 404 HD2 -0.78 -0.05 -0.16 -0.04 7.28 6.25 1preA1 PHE 404 HE2 -0.72 -0.02 -0.15 -0.04 7.38 6.45 1preA1 PHE 404 HZ -0.52 -0.02 -0.14 -0.04 7.32 6.60 1preA1 SER 405 H -1.01 0.44 0.35 -0.55 8.46 7.69 1preA1 SER 405 HA -0.39 0.10 0.86 -0.75 4.49 4.31 1preA1 SER 405 HB2 -0.16 0.05 0.13 -0.04 3.95 3.92 1preA1 SER 405 HB3 -0.15 0.02 -0.06 -0.04 3.93 3.71 1preA1 ALA 406 H -0.25 0.89 0.51 -0.55 8.40 9.00 1preA1 ALA 406 HA -0.18 0.35 1.07 -0.75 4.34 4.82 1preA1 ALA 406 HB3 -0.17 -0.04 0.04 -0.04 1.41 1.20 1preA1 GLU 407 H -0.01 0.54 0.50 -0.55 8.60 9.08 1preA1 GLU 407 HA 0.04 0.24 1.18 -0.75 4.29 4.99 1preA1 GLU 407 HB2 0.00 -0.02 0.06 -0.04 2.09 2.09 1preA1 GLU 407 HB3 -0.01 -0.05 0.11 -0.04 1.99 2.00 1preA1 GLU 407 HG2 0.03 0.11 -0.30 -0.04 2.34 2.13 1preA1 GLU 407 HG3 0.03 -0.01 -0.01 -0.04 2.34 2.31 1preA1 SER 408 H 0.12 0.56 0.47 -0.55 8.46 9.07 1preA1 SER 408 HA 0.05 0.30 0.95 -0.75 4.49 5.04 1preA1 SER 408 HB2 0.18 -0.06 0.10 -0.04 3.95 4.13 1preA1 SER 408 HB3 0.07 -0.08 0.20 -0.04 3.93 4.08 1preA1 GLN 409 H 0.06 0.36 0.34 -0.55 8.47 8.68 1preA1 GLN 409 HA 0.04 0.34 1.25 -0.75 4.36 5.23 1preA1 GLN 409 HB2 -0.93 -0.03 0.08 -0.04 2.15 1.24 1preA1 GLN 409 HB3 -0.41 0.07 0.17 -0.04 2.02 1.81 1preA1 GLN 409 HG2 -0.17 -0.06 0.25 -0.04 2.40 2.38 1preA1 GLN 409 HG3 -0.46 0.24 0.11 -0.04 2.39 2.25 1preA1 GLN 409 HE21 -0.05 -0.04 -0.11 -0.04 6.97 6.73 1preA1 GLN 409 HE22 -0.07 -0.02 -0.07 -0.04 7.69 7.49 1preA1 PHE 410 H 0.01 0.23 0.15 -0.55 8.34 8.18 1preA1 PHE 410 HA 0.35 0.17 0.86 -0.75 4.62 5.24 1preA1 PHE 410 HB2 0.20 0.02 -0.00 -0.04 3.15 3.33 1preA1 PHE 410 HB3 0.15 0.05 -0.06 -0.04 3.06 3.16 1preA1 PHE 410 HD2 0.11 0.03 -0.23 -0.04 7.28 7.16 1preA1 PHE 410 HE2 -0.07 0.02 -0.06 -0.04 7.38 7.22 1preA1 PHE 410 HZ -0.07 0.03 -0.00 -0.04 7.32 7.24 1preA1 ALA 411 H 0.45 0.22 0.13 -0.55 8.40 8.65 1preA1 ALA 411 HA -0.00 0.13 1.17 -0.75 4.34 4.88 1preA1 ALA 411 HB3 -0.49 0.01 -0.05 -0.04 1.41 0.83 1preA1 GLY 412 H 0.17 0.48 0.25 -0.55 8.43 8.78 1preA1 GLY 412 HA2 0.23 -0.01 0.33 -0.51 4.01 4.05 1preA1 GLY 412 HA3 0.23 -0.04 0.39 -0.51 4.01 4.08 1preA1 ASN 413 H 0.08 0.02 0.15 -0.55 8.53 8.24 1preA1 ASN 413 HA 0.05 0.11 0.49 -0.75 4.76 4.66 1preA1 ASN 413 HB2 0.04 -0.03 -0.02 -0.04 2.88 2.83 1preA1 ASN 413 HB3 0.04 0.07 0.06 -0.04 2.79 2.91 1preA1 ASN 413 HD21 0.06 0.02 0.03 -0.04 7.03 7.09 1preA1 ASN 413 HD22 0.05 -0.02 0.06 -0.04 7.74 7.79 1preA1 ILE 414 H 0.02 0.10 0.12 -0.55 8.25 7.94 1preA1 ILE 414 HA -0.04 0.22 0.69 -0.75 4.18 4.29 1preA1 ILE 414 HB -0.04 0.01 -0.02 -0.04 1.89 1.80 1preA1 ILE 414 HG12 -0.01 -0.05 -0.30 -0.04 1.49 1.09 1preA1 ILE 414 HG13 -0.03 0.04 -0.27 -0.04 1.21 0.91 1preA1 ILE 414 HG23 0.01 0.01 -0.04 -0.04 0.93 0.87 1preA1 ILE 414 HD13 0.00 -0.01 -0.20 -0.04 0.88 0.63 1preA1 GLU 415 H -0.04 0.59 0.32 -0.55 8.60 8.92 1preA1 GLU 415 HA -0.01 0.12 0.82 -0.75 4.29 4.46 1preA1 GLU 415 HB2 -0.04 -0.04 0.02 -0.04 2.09 1.99 1preA1 GLU 415 HB3 -0.02 0.06 0.04 -0.04 1.99 2.02 1preA1 GLU 415 HG2 0.00 -0.03 -0.22 -0.04 2.34 2.05 1preA1 GLU 415 HG3 -0.01 0.14 -0.07 -0.04 2.34 2.35 1preA1 ILE 416 H -0.02 0.13 0.17 -0.55 8.25 7.98 1preA1 ILE 416 HA -0.06 0.30 0.89 -0.75 4.18 4.56 1preA1 ILE 416 HB -0.01 -0.02 -0.05 -0.04 1.89 1.77 1preA1 ILE 416 HG12 -0.01 -0.05 -0.05 -0.04 1.49 1.35 1preA1 ILE 416 HG13 0.00 -0.02 -0.07 -0.04 1.21 1.08 1preA1 ILE 416 HG23 -0.01 0.01 0.04 -0.04 0.93 0.92 1preA1 ILE 416 HD13 -0.01 0.01 -0.20 -0.04 0.88 0.63 1preA1 GLY 417 H -0.06 0.34 0.19 -0.55 8.43 8.35 1preA1 GLY 417 HA2 -0.03 0.14 0.83 -0.51 4.01 4.44 1preA1 GLY 417 HA3 -0.06 0.01 0.31 -0.51 4.01 3.75 1preA1 ALA 418 H 0.01 0.06 0.15 -0.55 8.40 8.07 1preA1 ALA 418 HA 0.03 0.09 0.52 -0.75 4.34 4.23 1preA1 ALA 418 HB3 0.03 -0.00 0.12 -0.04 1.41 1.52 1preA1 PRO 419 HA 0.13 0.12 0.53 -0.51 4.44 4.72 1preA1 PRO 419 HB2 0.05 0.03 -0.14 -0.04 2.28 2.17 1preA1 PRO 419 HB3 0.05 0.01 0.05 -0.04 2.02 2.09 1preA1 PRO 419 HG2 0.04 -0.01 0.15 -0.04 2.03 2.16 1preA1 PRO 419 HG3 0.03 0.05 0.12 -0.04 2.03 2.19 1preA1 PRO 419 HD2 0.03 0.01 0.28 -0.04 3.68 3.96 1preA1 PRO 419 HD3 0.03 0.18 0.26 -0.04 3.65 4.09 1preA1 VAL 420 H 0.16 0.97 0.40 -0.55 8.24 9.22 1preA1 VAL 420 HA 0.05 0.22 1.12 -0.75 4.13 4.76 1preA1 VAL 420 HB -0.01 0.05 0.11 -0.04 2.12 2.22 1preA1 VAL 420 HG13 0.11 -0.01 -0.03 -0.04 0.97 1.00 1preA1 VAL 420 HG23 -0.01 0.01 0.04 -0.04 0.95 0.94 1preA1 PRO 421 HA -0.02 0.15 0.50 -0.51 4.44 4.55 1preA1 PRO 421 HB2 -0.04 -0.02 0.07 -0.04 2.28 2.25 1preA1 PRO 421 HB3 -0.03 0.06 0.13 -0.04 2.02 2.14 1preA1 PRO 421 HG2 -0.01 -0.00 0.11 -0.04 2.03 2.08 1preA1 PRO 421 HG3 -0.01 0.06 0.11 -0.04 2.03 2.15 1preA1 PRO 421 HD2 -0.01 0.07 0.22 -0.04 3.68 3.92 1preA1 PRO 421 HD3 0.01 0.18 0.27 -0.04 3.65 4.07 1preA1 LEU 422 H -0.05 0.47 0.18 -0.55 8.37 8.43 1preA1 LEU 422 HA -0.13 0.18 0.53 -0.75 4.35 4.17 1preA1 LEU 422 HB2 -0.06 -0.07 -0.35 -0.04 1.64 1.12 1preA1 LEU 422 HB3 -0.05 0.19 -0.37 -0.04 1.64 1.38 1preA1 LEU 422 HG -0.06 -0.04 -0.03 -0.04 1.64 1.46 1preA1 LEU 422 HD13 -0.09 -0.01 -0.12 -0.04 0.93 0.68 1preA1 LEU 422 HD23 -0.04 0.08 0.04 -0.04 0.89 0.93 1preA1 GLY 440 HA2 0.18 -0.07 0.20 -0.51 4.01 3.81 1preA1 GLY 440 HA3 0.06 -0.05 0.15 -0.51 4.01 3.65 1preA1 LEU 441 H 0.05 0.11 0.05 -0.55 8.37 8.03 1preA1 LEU 441 HA -0.14 0.17 0.95 -0.75 4.35 4.57 1preA1 LEU 441 HB2 -0.60 0.03 -0.06 -0.04 1.64 0.97 1preA1 LEU 441 HB3 -0.09 -0.07 0.03 -0.04 1.64 1.46 1preA1 LEU 441 HG -0.04 0.05 -0.37 -0.04 1.64 1.24 1preA1 LEU 441 HD13 -0.10 0.01 -0.17 -0.04 0.93 0.64 1preA1 LEU 441 HD23 -0.04 -0.02 -0.18 -0.04 0.89 0.61 1preA1 ARG 442 H -0.03 0.42 0.31 -0.55 8.46 8.60 1preA1 ARG 442 HA 0.02 0.05 0.68 -0.75 4.34 4.33 1preA1 ARG 442 HB2 0.00 -0.01 0.05 -0.04 1.90 1.90 1preA1 ARG 442 HB3 0.01 0.07 0.14 -0.04 1.80 1.97 1preA1 ARG 442 HG2 0.02 -0.03 -0.23 -0.04 1.67 1.40 1preA1 ARG 442 HG3 0.02 0.00 -0.02 -0.04 1.67 1.63 1preA1 ARG 442 HD2 0.01 -0.01 -0.06 -0.04 3.22 3.11 1preA1 ARG 442 HD3 0.00 0.00 -0.07 -0.04 3.22 3.12 1preA1 LEU 443 H 0.03 0.20 0.14 -0.55 8.37 8.20 1preA1 LEU 443 HA 0.05 0.11 0.88 -0.75 4.35 4.64 1preA1 LEU 443 HB2 0.04 0.05 0.01 -0.04 1.64 1.70 1preA1 LEU 443 HB3 0.03 -0.01 0.12 -0.04 1.64 1.74 1preA1 LEU 443 HG 0.03 -0.00 -0.21 -0.04 1.64 1.42 1preA1 LEU 443 HD13 0.04 0.01 -0.17 -0.04 0.93 0.76 1preA1 LEU 443 HD23 0.03 -0.00 -0.18 -0.04 0.89 0.69 1preA1 GLU 444 H 0.11 0.73 0.25 -0.55 8.60 9.14 1preA1 GLU 444 HA 0.06 0.11 0.76 -0.75 4.29 4.46 1preA1 GLU 444 HB2 0.08 -0.01 0.06 -0.04 2.09 2.18 1preA1 GLU 444 HB3 0.11 0.03 0.11 -0.04 1.99 2.20 1preA1 GLU 444 HG2 0.22 0.01 0.02 -0.04 2.34 2.55 1preA1 GLU 444 HG3 0.31 -0.11 0.29 -0.04 2.34 2.78 1preA1 ILE 445 H 0.03 0.31 0.01 -0.55 8.25 8.05 1preA1 ILE 445 HA 0.01 0.22 0.86 -0.75 4.18 4.51 1preA1 ILE 445 HB 0.00 -0.02 -0.08 -0.04 1.89 1.75 1preA1 ILE 445 HG12 -0.04 -0.00 -0.20 -0.04 1.49 1.20 1preA1 ILE 445 HG13 0.01 -0.10 -0.72 -0.04 1.21 0.36 1preA1 ILE 445 HG23 -0.04 0.05 -0.35 -0.04 0.93 0.55 1preA1 ILE 445 HD13 -0.02 -0.00 -0.29 -0.04 0.88 0.53 1preA1 PRO 446 HA 0.01 0.01 0.53 -0.51 4.44 4.47 1preA1 PRO 446 HB2 -0.01 0.00 0.06 -0.04 2.28 2.30 1preA1 PRO 446 HB3 0.01 -0.01 0.06 -0.04 2.02 2.04 1preA1 PRO 446 HG2 0.02 0.05 0.07 -0.04 2.03 2.14 1preA1 PRO 446 HG3 0.03 0.01 0.02 -0.04 2.03 2.05 1preA1 PRO 446 HD2 -0.01 0.38 0.32 -0.04 3.68 4.33 1preA1 PRO 446 HD3 0.04 0.12 0.08 -0.04 3.65 3.84 1preA1 LEU 447 H -0.00 0.18 0.15 -0.55 8.37 8.15 1preA1 LEU 447 HA -0.02 0.12 0.70 -0.75 4.35 4.40 1preA1 LEU 447 HB2 -0.01 0.13 -0.14 -0.04 1.64 1.59 1preA1 LEU 447 HB3 -0.00 -0.04 0.09 -0.04 1.64 1.65 1preA1 LEU 447 HG -0.02 -0.07 -0.12 -0.04 1.64 1.38 1preA1 LEU 447 HD13 -0.05 0.07 -0.12 -0.04 0.93 0.79 1preA1 LEU 447 HD23 -0.00 0.01 -0.26 -0.04 0.89 0.59 1preA1 ASP 448 H -0.01 0.23 0.03 -0.55 8.40 8.09 1preA1 ASP 448 HA 0.00 0.21 0.83 -0.75 4.63 4.92 1preA1 ASP 448 HB2 -0.00 0.11 0.08 -0.04 2.71 2.85 1preA1 ASP 448 HB3 -0.00 0.03 0.24 -0.04 2.70 2.92 1preA1 ALA 449 H 0.01 0.38 0.09 -0.55 8.40 8.34 1preA1 ALA 449 HA 0.02 0.05 0.28 -0.75 4.34 3.93 1preA1 ALA 449 HB3 0.02 0.05 0.12 -0.04 1.41 1.57 1preA1 GLN 450 H 0.01 0.03 -0.47 -0.55 8.47 7.49 1preA1 GLN 450 HA 0.02 0.12 0.49 -0.75 4.36 4.23 1preA1 GLN 450 HB2 0.01 -0.05 0.07 -0.04 2.15 2.14 1preA1 GLN 450 HB3 0.01 0.05 -0.02 -0.04 2.02 2.02 1preA1 GLN 450 HG2 0.01 -0.03 0.01 -0.04 2.40 2.35 1preA1 GLN 450 HG3 0.01 0.02 0.02 -0.04 2.39 2.39 1preA1 GLN 450 HE21 0.01 0.02 0.00 -0.04 6.97 6.96 1preA1 GLN 450 HE22 0.01 -0.00 0.01 -0.04 7.69 7.66 1preA1 GLU 451 H 0.01 0.25 0.02 -0.55 8.60 8.33 1preA1 GLU 451 HA 0.01 0.09 0.41 -0.75 4.29 4.05 1preA1 GLU 451 HB2 0.00 -0.03 0.10 -0.04 2.09 2.12 1preA1 GLU 451 HB3 -0.00 0.01 0.14 -0.04 1.99 2.09 1preA1 GLU 451 HG2 0.00 0.03 -0.30 -0.04 2.34 2.03 1preA1 GLU 451 HG3 0.00 0.02 0.00 -0.04 2.34 2.32 1preA1 LEU 452 H 0.02 0.36 -0.13 -0.55 8.37 8.07 1preA1 LEU 452 HA 0.06 0.06 0.37 -0.75 4.35 4.09 1preA1 LEU 452 HB2 0.04 0.01 0.03 -0.04 1.64 1.68 1preA1 LEU 452 HB3 0.09 0.04 0.01 -0.04 1.64 1.74 1preA1 LEU 452 HG -0.03 -0.08 -0.09 -0.04 1.64 1.41 1preA1 LEU 452 HD13 -0.03 -0.00 -0.15 -0.04 0.93 0.70 1preA1 LEU 452 HD23 -0.14 0.02 -0.10 -0.04 0.89 0.63 1preA1 SER 453 H 0.05 0.35 -0.34 -0.55 8.46 7.96 1preA1 SER 453 HA 0.06 0.09 0.18 -0.75 4.49 4.06 1preA1 SER 453 HB2 0.04 -0.06 0.12 -0.04 3.95 4.00 1preA1 SER 453 HB3 0.03 0.07 0.22 -0.04 3.93 4.20 1preA1 GLY 454 H 0.03 0.47 -0.07 -0.55 8.43 8.32 1preA1 GLY 454 HA2 0.02 -0.01 0.35 -0.51 4.01 3.85 1preA1 GLY 454 HA3 0.02 -0.00 0.31 -0.51 4.01 3.83 1preA1 LEU 455 H 0.06 0.28 -0.75 -0.55 8.37 7.42 1preA1 LEU 455 HA 0.05 0.09 0.69 -0.75 4.35 4.44 1preA1 LEU 455 HB2 0.09 0.04 0.11 -0.04 1.64 1.84 1preA1 LEU 455 HB3 0.16 -0.07 0.08 -0.04 1.64 1.76 1preA1 LEU 455 HG 0.03 0.01 -0.01 -0.04 1.64 1.63 1preA1 LEU 455 HD13 0.01 -0.05 -0.11 -0.04 0.93 0.75 1preA1 LEU 455 HD23 0.00 -0.03 -0.07 -0.04 0.89 0.75 1preA1 GLY 456 H 0.05 0.71 -0.18 -0.55 8.43 8.47 1preA1 GLY 456 HA2 -0.06 -0.04 0.29 -0.51 4.01 3.70 1preA1 GLY 456 HA3 -0.12 0.15 0.80 -0.51 4.01 4.32 1preA1 PHE 457 H 0.28 0.60 -0.12 -0.55 8.34 8.55 1preA1 PHE 457 HA 0.06 0.28 0.98 -0.75 4.62 5.19 1preA1 PHE 457 HB2 -0.00 -0.11 -0.01 -0.04 3.15 2.99 1preA1 PHE 457 HB3 0.05 -0.05 -0.08 -0.04 3.06 2.93 1preA1 PHE 457 HD2 0.04 -0.01 -0.22 -0.04 7.28 7.04 1preA1 PHE 457 HE2 -0.01 -0.00 -0.29 -0.04 7.38 7.04 1preA1 PHE 457 HZ -0.08 0.18 -0.01 -0.04 7.32 7.37 1preA1 ASN 458 H 0.08 0.35 0.14 -0.55 8.53 8.56 1preA1 ASN 458 HA 0.08 0.10 0.89 -0.75 4.76 5.07 1preA1 ASN 458 HB2 0.03 0.09 0.05 -0.04 2.88 3.01 1preA1 ASN 458 HB3 0.03 -0.01 0.01 -0.04 2.79 2.78 1preA1 ASN 458 HD21 0.01 0.02 -0.12 -0.04 7.03 6.90 1preA1 ASN 458 HD22 -0.00 0.09 -0.28 -0.04 7.74 7.51 1preA1 ASN 459 H 0.06 0.14 0.14 -0.55 8.53 8.32 1preA1 ASN 459 HA 0.05 0.03 0.30 -0.75 4.76 4.38 1preA1 ASN 459 HB2 0.06 0.22 -0.21 -0.04 2.88 2.91 1preA1 ASN 459 HB3 0.05 0.01 0.09 -0.04 2.79 2.90 1preA1 ASN 459 HD21 0.02 0.02 -0.12 -0.04 7.03 6.91 1preA1 ASN 459 HD22 0.03 0.08 -0.37 -0.04 7.74 7.45 1preA1 VAL 460 H 0.09 -0.00 -0.26 -0.55 8.24 7.52 1preA1 VAL 460 HA 0.14 0.25 0.58 -0.75 4.13 4.34 1preA1 VAL 460 HB 0.04 -0.10 -0.06 -0.04 2.12 1.96 1preA1 VAL 460 HG13 -0.01 0.01 -0.13 -0.04 0.97 0.79 1preA1 VAL 460 HG23 0.15 -0.01 -0.24 -0.04 0.95 0.81 1preA1 SER 461 H 0.07 0.40 0.29 -0.55 8.46 8.67 1preA1 SER 461 HA 0.03 -0.01 0.43 -0.75 4.49 4.18 1preA1 SER 461 HB2 0.03 -0.01 0.09 -0.04 3.95 4.02 1preA1 SER 461 HB3 0.04 0.13 0.03 -0.04 3.93 4.08 1preA1 LEU 462 H 0.02 0.19 0.21 -0.55 8.37 8.25 1preA1 LEU 462 HA 0.03 0.36 1.11 -0.75 4.35 5.09 1preA1 LEU 462 HB2 0.01 -0.02 0.07 -0.04 1.64 1.66 1preA1 LEU 462 HB3 0.02 0.01 -0.09 -0.04 1.64 1.54 1preA1 LEU 462 HG -0.00 0.01 -0.29 -0.04 1.64 1.32 1preA1 LEU 462 HD13 -0.02 -0.01 -0.21 -0.04 0.93 0.65 1preA1 LEU 462 HD23 -0.00 0.00 -0.20 -0.04 0.89 0.65 1preA1 SER 463 H 0.03 0.49 0.39 -0.55 8.46 8.84 1preA1 SER 463 HA 0.04 0.20 0.95 -0.75 4.49 4.91 1preA1 SER 463 HB2 0.03 -0.01 -0.06 -0.04 3.95 3.87 1preA1 SER 463 HB3 0.03 -0.01 0.12 -0.04 3.93 4.03 1preA1 VAL 464 H 0.05 0.23 0.21 -0.55 8.24 8.18 1preA1 VAL 464 HA 0.08 0.35 1.16 -0.75 4.13 4.96 1preA1 VAL 464 HB 0.21 -0.01 -0.03 -0.04 2.12 2.25 1preA1 VAL 464 HG13 0.15 0.00 -0.12 -0.04 0.97 0.96 1preA1 VAL 464 HG23 0.08 0.04 0.03 -0.04 0.95 1.07 1preA1 THR 465 H 0.02 0.49 0.29 -0.55 8.28 8.53 1preA1 THR 465 HA -0.05 0.13 0.83 -0.75 4.39 4.55 1preA1 THR 465 HB -0.02 0.03 0.03 -0.04 4.32 4.32 1preA1 THR 465 HG23 -0.04 0.02 0.04 -0.04 1.22 1.21 1preA1 PRO 466 HA -0.52 0.20 0.72 -0.51 4.44 4.33 1preA1 PRO 466 HB2 -0.18 0.01 0.04 -0.04 2.28 2.11 1preA1 PRO 466 HB3 -0.45 0.09 0.19 -0.04 2.02 1.81 1preA1 PRO 466 HG2 -0.14 0.02 0.09 -0.04 2.03 1.95 1preA1 PRO 466 HG3 -0.33 0.05 0.08 -0.04 2.03 1.79 1preA1 PRO 466 HD2 -0.10 0.08 0.19 -0.04 3.68 3.81 1preA1 PRO 466 HD3 -0.12 0.14 0.27 -0.04 3.65 3.90 1preA1 ALA 467 H -0.15 0.66 0.44 -0.55 8.40 8.80 1preA1 ALA 467 HA -0.04 0.11 0.98 -0.75 4.34 4.64 1preA1 ALA 467 HB3 -0.01 -0.03 -0.09 -0.04 1.41 1.23 1preA1 ALA 468 H -0.02 -0.09 0.20 -0.55 8.40 7.94 1preA1 ALA 468 HA -0.01 0.21 0.84 -0.75 4.34 4.63 1preA1 ALA 468 HB3 -0.02 0.00 -0.05 -0.04 1.41 1.31 1preA1 ASN 469 H -0.01 -0.14 0.17 -0.55 8.53 8.01 1preA1 ASN 469 HA 0.00 0.23 0.75 -0.75 4.76 4.99 1preA1 ASN 469 HB2 0.00 -0.07 0.13 -0.04 2.88 2.90 1preA1 ASN 469 HB3 -0.00 0.05 -0.06 -0.04 2.79 2.74 1preA1 ASN 469 HD21 -0.00 0.04 -0.04 -0.04 7.03 6.99 1preA1 ASN 469 HD22 0.00 0.02 -0.02 -0.04 7.74 7.69 1preA1 GLN 470 H 0.01 0.08 0.04 -0.55 8.47 8.05 1preA1 GLN 470 HA 0.01 0.06 0.19 -0.75 4.36 3.86 1preA1 GLN 470 HB2 0.01 0.17 -0.23 -0.04 2.15 2.06 1preA1 GLN 470 HB3 0.01 0.03 0.06 -0.04 2.02 2.08 1preA1 GLN 470 HG2 0.01 0.04 -0.09 -0.04 2.40 2.33 1preA1 GLN 470 HG3 0.01 0.03 -0.01 -0.04 2.39 2.37 1preA1 GLN 470 HE21 0.01 0.03 0.01 -0.04 6.97 6.98 1preA1 GLN 470 HE22 0.01 0.03 0.08 -0.04 7.69 7.76