============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 94 rings ring int. center anis. iso. HIS 3 0.900 -19.022 69.458 90.430 -99.200 -91.000 PHE 5 1.000 -17.486 64.579 94.254 -99.200 -91.000 TRP 7 1.040 -16.105 60.354 97.386 -99.200 -91.000 TRP6 7 1.020 -14.520 61.136 95.825 -99.200 -91.000 TRP 11 1.040 -8.481 47.671 104.061 -99.200 -91.000 TRP6 11 1.020 -7.016 47.304 102.239 -99.200 -91.000 TYR 13 0.840 -11.464 39.238 101.031 -99.200 -91.000 PHE 31 1.000 -11.787 48.387 93.073 -99.200 -91.000 TRP 33 1.040 -11.589 54.490 95.801 -99.200 -91.000 TRP6 33 1.020 -11.769 56.301 97.304 -99.200 -91.000 TYR 47 0.840 -16.628 67.992 104.146 -99.200 -91.000 HIS 60 0.900 -0.873 64.989 94.165 -99.200 -91.000 PHE 61 1.000 -7.898 65.890 94.849 -99.200 -91.000 HIS 62 0.900 0.197 62.913 88.436 -99.200 -91.000 PHE 65 1.000 -0.425 73.674 86.530 -99.200 -91.000 PHE 77 1.000 4.788 63.185 108.416 -99.200 -91.000 TYR 91 0.840 -7.412 66.124 100.681 -99.200 -91.000 PHE 93 1.000 -9.080 70.381 94.594 -99.200 -91.000 TYR 97 0.840 -4.187 79.886 88.276 -99.200 -91.000 TYR 102 0.840 -5.151 67.945 84.910 -99.200 -91.000 TRP 103 1.040 -3.361 60.170 87.718 -99.200 -91.000 TRP6 103 1.020 -2.710 58.335 89.048 -99.200 -91.000 TYR 104 0.840 -9.975 60.369 92.880 -99.200 -91.000 HIS 105 0.900 -1.538 59.520 93.153 -99.200 -91.000 HIS 107 0.900 2.131 61.377 97.139 -99.200 -91.000 TYR 112 0.840 -0.726 54.944 92.721 -99.200 -91.000 PHE 120 1.000 -10.388 66.892 89.634 -99.200 -91.000 PHE 127 1.000 -9.615 68.987 72.761 -99.200 -91.000 TYR 129 0.840 -6.716 69.338 67.811 -99.200 -91.000 TYR 131 0.840 -14.442 65.820 72.013 -99.200 -91.000 TRP 142 1.040 -5.404 43.235 90.737 -99.200 -91.000 TRP6 142 1.020 -5.962 45.236 91.864 -99.200 -91.000 TYR 143 0.840 2.332 44.407 92.327 -99.200 -91.000 HIS 144 0.900 -3.346 37.252 91.695 -99.200 -91.000 PHE 154 1.000 10.796 47.415 97.134 -99.200 -91.000 TYR 158 0.840 16.204 37.155 104.989 -99.200 -91.000 TRP 180 1.040 -14.751 51.882 73.056 -99.200 -91.000 TRP6 180 1.020 -12.987 52.666 71.685 -99.200 -91.000 TYR 188 0.840 -16.277 56.191 69.716 -99.200 -91.000 PHE 198 1.000 7.778 47.777 88.632 -99.200 -91.000 TYR 202 0.840 6.463 48.910 75.035 -99.200 -91.000 PHE 203 1.000 -4.294 51.665 74.465 -99.200 -91.000 TRP 204 1.040 -0.920 47.294 69.349 -99.200 -91.000 TRP6 204 1.020 0.562 46.374 70.940 -99.200 -91.000 HIS 208 0.900 -9.534 50.529 64.372 -99.200 -91.000 TYR 229 0.840 7.573 53.210 77.634 -99.200 -91.000 TYR 236 0.840 1.367 59.634 75.835 -99.200 -91.000 HIS 241 0.900 -13.625 58.777 61.542 -99.200 -91.000 PHE 250 1.000 -10.854 46.148 63.251 -99.200 -91.000 PHE 256 1.000 3.293 43.236 83.002 -99.200 -91.000 TYR 275 0.840 -12.075 40.709 74.129 -99.200 -91.000 TYR 278 0.840 -15.464 49.034 64.388 -99.200 -91.000 TYR 289 0.840 0.705 36.944 68.209 -99.200 -91.000 PHE 296 1.000 8.664 53.674 72.544 -99.200 -91.000 PHE 300 1.000 13.067 66.300 73.411 -99.200 -91.000 TYR 301 0.840 12.019 64.406 68.841 -99.200 -91.000 TYR 305 0.840 -4.368 74.828 69.452 -99.200 -91.000 TYR 311 0.840 9.762 78.819 81.250 -99.200 -91.000 HIS 316 0.900 18.125 76.805 92.821 -99.200 -91.000 TYR 333 0.840 16.813 52.585 103.013 -99.200 -91.000 PHE 335 1.000 20.979 56.170 98.870 -99.200 -91.000 PHE 336 1.000 15.744 62.467 93.104 -99.200 -91.000 TYR 341 0.840 10.852 62.964 102.003 -99.200 -91.000 TYR 365 0.840 11.965 75.096 104.907 -99.200 -91.000 HIS 370 0.900 18.365 65.867 97.756 -99.200 -91.000 PHE 372 1.000 17.878 70.948 96.235 -99.200 -91.000 HIS 392 0.900 14.599 54.822 87.850 -99.200 -91.000 PHE 394 1.000 13.120 60.436 88.625 -99.200 -91.000 HIS 395 0.900 3.679 64.363 89.147 -99.200 -91.000 HIS 397 0.900 3.047 66.217 94.033 -99.200 -91.000 HIS 399 0.900 5.901 74.970 88.939 -99.200 -91.000 PHE 401 1.000 8.275 68.017 83.749 -99.200 -91.000 TYR 410 0.840 23.886 57.162 76.824 -99.200 -91.000 HIS 419 0.900 27.659 58.147 78.104 -99.200 -91.000 PHE 421 1.000 22.852 69.439 80.386 -99.200 -91.000 HIS 426 0.900 23.556 71.569 75.594 -99.200 -91.000 PHE 429 1.000 19.343 72.613 76.211 -99.200 -91.000 TYR 432 0.840 8.362 78.483 69.709 -99.200 -91.000 TYR 440 0.840 10.121 57.600 78.589 -99.200 -91.000 PHE 447 1.000 14.131 63.961 83.614 -99.200 -91.000 PHE 451 1.000 10.191 74.162 88.204 -99.200 -91.000 TRP 459 1.040 5.126 73.493 94.291 -99.200 -91.000 TRP6 459 1.020 2.809 73.233 94.649 -99.200 -91.000 PHE 460 1.000 7.765 63.776 97.721 -99.200 -91.000 PHE 461 1.000 12.063 65.867 89.911 -99.200 -91.000 HIS 462 0.900 6.728 61.475 93.531 -99.200 -91.000 HIS 464 0.900 2.994 58.845 90.233 -99.200 -91.000 TRP 467 1.040 6.867 48.237 93.566 -99.200 -91.000 TRP6 467 1.020 5.711 47.406 95.455 -99.200 -91.000 HIS 468 0.900 11.974 52.377 91.336 -99.200 -91.000 PHE 482 1.000 10.740 85.281 103.250 -99.200 -91.000 HIS 488 0.900 -7.070 85.056 104.581 -99.200 -91.000 HIS 496 0.900 -6.176 70.894 105.256 -99.200 -91.000 HIS 528 0.900 26.867 48.725 102.436 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zpuD1 GLU 22 HA -0.03 -0.07 0.24 -0.75 4.29 3.66 1zpuD1 GLU 22 HB2 0.01 -0.00 0.05 -0.04 2.09 2.10 1zpuD1 GLU 22 HB3 0.08 -0.05 -0.02 -0.04 1.99 1.96 1zpuD1 GLU 22 HG2 -0.16 0.03 -0.05 -0.04 2.34 2.11 1zpuD1 GLU 22 HG3 -0.07 -0.01 0.02 -0.04 2.34 2.24 1zpuD1 THR 23 H -0.08 0.12 0.12 -0.55 8.28 7.88 1zpuD1 THR 23 HA 0.00 0.35 1.02 -0.75 4.39 5.02 1zpuD1 THR 23 HB -0.07 -0.04 0.11 -0.04 4.32 4.27 1zpuD1 THR 23 HG23 -0.07 -0.01 -0.23 -0.04 1.22 0.87 1zpuD1 HIS 24 H 0.10 0.73 0.34 -0.55 8.41 9.04 1zpuD1 HIS 24 HA -0.22 0.12 0.88 -0.75 4.63 4.66 1zpuD1 HIS 24 HB2 0.00 -0.02 0.20 -0.04 3.26 3.40 1zpuD1 HIS 24 HB3 -0.15 -0.00 -0.03 -0.04 3.20 2.97 1zpuD1 HIS 24 HD2 -0.05 0.18 -0.19 -0.04 6.97 6.86 1zpuD1 HIS 24 HE1 -0.01 0.02 0.03 -0.04 7.75 7.75 1zpuD1 THR 25 H -0.32 0.22 0.14 -0.55 8.28 7.76 1zpuD1 THR 25 HA -0.14 0.39 1.14 -0.75 4.39 5.03 1zpuD1 THR 25 HB -0.12 -0.03 0.06 -0.04 4.32 4.19 1zpuD1 THR 25 HG23 0.08 0.00 -0.05 -0.04 1.22 1.22 1zpuD1 PHE 26 H -0.06 0.67 0.43 -0.55 8.34 8.83 1zpuD1 PHE 26 HA -0.17 0.17 0.90 -0.75 4.62 4.77 1zpuD1 PHE 26 HB2 -1.00 -0.06 0.04 -0.04 3.15 2.09 1zpuD1 PHE 26 HB3 -1.71 0.00 -0.10 -0.04 3.06 1.22 1zpuD1 PHE 26 HD2 0.02 0.03 -0.18 -0.04 7.28 7.11 1zpuD1 PHE 26 HE2 0.10 0.02 -0.14 -0.04 7.38 7.32 1zpuD1 PHE 26 HZ 0.10 0.00 -0.09 -0.04 7.32 7.29 1zpuD1 ASN 27 H 0.06 0.23 0.10 -0.55 8.53 8.38 1zpuD1 ASN 27 HA 0.09 0.23 1.00 -0.75 4.76 5.32 1zpuD1 ASN 27 HB2 0.02 0.00 -0.00 -0.04 2.88 2.86 1zpuD1 ASN 27 HB3 0.08 -0.01 0.17 -0.04 2.79 2.98 1zpuD1 ASN 27 HD21 0.04 -0.00 -0.09 -0.04 7.03 6.93 1zpuD1 ASN 27 HD22 0.04 -0.01 -0.02 -0.04 7.74 7.71 1zpuD1 TRP 28 H 0.23 0.67 0.16 -0.55 7.97 8.47 1zpuD1 TRP 28 HA 0.01 0.16 1.00 -0.75 4.62 5.04 1zpuD1 TRP 28 HB2 0.25 -0.00 -0.02 -0.04 3.23 3.42 1zpuD1 TRP 28 HB3 0.04 -0.01 -0.09 -0.04 3.23 3.13 1zpuD1 TRP 28 HD1 0.07 0.27 -0.44 -0.04 7.22 7.07 1zpuD1 TRP 28 HE1 0.28 0.03 -0.11 -0.04 10.20 10.37 1zpuD1 TRP 28 HE3 0.39 -0.03 -0.17 -0.04 7.59 7.73 1zpuD1 TRP 28 HZ2 -0.76 0.03 -0.18 -0.04 7.44 6.48 1zpuD1 TRP 28 HZ3 -0.56 -0.00 -0.19 -0.04 7.13 6.34 1zpuD1 TRP 28 HH2 -0.61 0.02 -0.22 -0.04 7.19 6.34 1zpuD1 THR 29 H 0.12 0.14 0.20 -0.55 8.28 8.19 1zpuD1 THR 29 HA 0.19 0.29 1.13 -0.75 4.39 5.25 1zpuD1 THR 29 HB 0.07 -0.09 0.13 -0.04 4.32 4.38 1zpuD1 THR 29 HG23 0.09 0.07 -0.09 -0.04 1.22 1.25 1zpuD1 THR 30 H 0.21 0.47 0.33 -0.55 8.28 8.74 1zpuD1 THR 30 HA 0.26 0.32 0.61 -0.75 4.39 4.83 1zpuD1 THR 30 HB 0.08 0.03 0.11 -0.04 4.32 4.50 1zpuD1 THR 30 HG23 0.27 0.05 0.03 -0.04 1.22 1.53 1zpuD1 GLY 31 H -0.02 0.41 0.35 -0.55 8.43 8.61 1zpuD1 GLY 31 HA2 0.01 0.11 0.37 -0.51 4.01 3.99 1zpuD1 GLY 31 HA3 0.02 0.08 0.31 -0.51 4.01 3.91 1zpuD1 TRP 32 H 0.23 0.25 0.18 -0.55 7.97 8.09 1zpuD1 TRP 32 HA 0.04 0.36 1.04 -0.75 4.62 5.30 1zpuD1 TRP 32 HB2 0.03 -0.01 0.15 -0.04 3.23 3.36 1zpuD1 TRP 32 HB3 -0.03 0.02 -0.01 -0.04 3.23 3.16 1zpuD1 TRP 32 HD1 0.05 -0.02 -0.00 -0.04 7.22 7.20 1zpuD1 TRP 32 HE1 0.04 -0.09 -0.03 -0.04 10.20 10.09 1zpuD1 TRP 32 HE3 -0.06 0.06 -0.24 -0.04 7.59 7.31 1zpuD1 TRP 32 HZ2 0.02 -0.07 -0.02 -0.04 7.44 7.33 1zpuD1 TRP 32 HZ3 -0.04 0.19 -0.23 -0.04 7.13 7.01 1zpuD1 TRP 32 HH2 -0.02 -0.12 0.00 -0.04 7.19 7.01 1zpuD1 ASP 33 H 0.18 0.66 0.34 -0.55 8.40 9.04 1zpuD1 ASP 33 HA 0.18 0.09 0.55 -0.75 4.63 4.69 1zpuD1 ASP 33 HB2 0.08 -0.00 -0.12 -0.04 2.71 2.63 1zpuD1 ASP 33 HB3 0.11 0.11 -0.00 -0.04 2.70 2.87 1zpuD1 TYR 34 H 0.31 0.14 0.11 -0.55 8.29 8.30 1zpuD1 TYR 34 HA 0.06 0.15 0.44 -0.75 4.56 4.45 1zpuD1 TYR 34 HB2 0.04 0.00 0.10 -0.04 3.06 3.16 1zpuD1 TYR 34 HB3 0.03 -0.00 -0.12 -0.04 2.98 2.84 1zpuD1 TYR 34 HD2 0.04 -0.03 -0.24 -0.04 7.15 6.88 1zpuD1 TYR 34 HE2 0.00 0.06 -0.06 -0.04 6.85 6.81 1zpuD1 ARG 35 H 0.04 0.73 0.40 -0.55 8.46 9.08 1zpuD1 ARG 35 HA 0.05 0.12 0.41 -0.75 4.34 4.17 1zpuD1 ARG 35 HB2 -0.25 -0.00 0.03 -0.04 1.90 1.64 1zpuD1 ARG 35 HB3 -0.08 0.01 0.02 -0.04 1.80 1.71 1zpuD1 ARG 35 HG2 -0.08 -0.03 -0.55 -0.04 1.67 0.97 1zpuD1 ARG 35 HG3 -0.17 0.00 -0.12 -0.04 1.67 1.35 1zpuD1 ARG 35 HD2 0.06 0.01 0.03 -0.04 3.22 3.28 1zpuD1 ARG 35 HD3 0.04 0.03 0.25 -0.04 3.22 3.50 1zpuD1 ASN 36 H 0.02 0.26 0.00 -0.55 8.53 8.27 1zpuD1 ASN 36 HA 0.06 0.39 0.90 -0.75 4.76 5.36 1zpuD1 ASN 36 HB2 0.04 -0.01 -0.10 -0.04 2.88 2.77 1zpuD1 ASN 36 HB3 0.02 0.10 0.12 -0.04 2.79 2.98 1zpuD1 ASN 36 HD21 0.03 0.08 -0.51 -0.04 7.03 6.58 1zpuD1 ASN 36 HD22 0.03 0.08 -0.19 -0.04 7.74 7.61 1zpuD1 VAL 37 H -0.01 0.27 -0.14 -0.55 8.24 7.80 1zpuD1 VAL 37 HA -0.17 0.25 0.35 -0.75 4.13 3.80 1zpuD1 VAL 37 HB -1.12 -0.09 0.03 -0.04 2.12 0.91 1zpuD1 VAL 37 HG13 -0.89 0.09 -0.27 -0.04 0.97 -0.14 1zpuD1 VAL 37 HG23 -0.38 0.02 -0.05 -0.04 0.95 0.50 1zpuD1 ASP 38 H -0.08 0.07 -0.10 -0.55 8.40 7.75 1zpuD1 ASP 38 HA -0.05 0.11 0.19 -0.75 4.63 4.12 1zpuD1 ASP 38 HB2 0.38 0.07 0.02 -0.04 2.71 3.14 1zpuD1 ASP 38 HB3 0.18 -0.51 -0.02 -0.04 2.70 2.31 1zpuD1 GLY 39 H 0.02 0.03 -0.49 -0.55 8.43 7.44 1zpuD1 GLY 39 HA2 0.02 0.10 0.26 -0.51 4.01 3.88 1zpuD1 GLY 39 HA3 0.03 0.23 0.71 -0.51 4.01 4.47 1zpuD1 LEU 40 H 0.10 -0.06 -0.15 -0.55 8.37 7.70 1zpuD1 LEU 40 HA 0.06 0.27 0.87 -0.75 4.35 4.80 1zpuD1 LEU 40 HB2 0.17 0.01 0.12 -0.04 1.64 1.89 1zpuD1 LEU 40 HB3 0.09 0.10 -0.07 -0.04 1.64 1.72 1zpuD1 LEU 40 HG 0.24 -0.09 -0.19 -0.04 1.64 1.57 1zpuD1 LEU 40 HD13 0.18 0.01 -0.07 -0.04 0.93 1.01 1zpuD1 LEU 40 HD23 0.09 -0.00 -0.30 -0.04 0.89 0.64 1zpuD1 LYS 41 H 0.01 -0.00 -0.07 -0.55 8.42 7.81 1zpuD1 LYS 41 HA -0.03 0.11 0.42 -0.75 4.32 4.06 1zpuD1 LYS 41 HB2 -0.90 -0.08 -0.29 -0.04 1.87 0.56 1zpuD1 LYS 41 HB3 -0.36 0.01 -0.01 -0.04 1.79 1.39 1zpuD1 LYS 41 HG2 -0.04 0.08 0.17 -0.04 1.46 1.63 1zpuD1 LYS 41 HG3 -0.19 -0.06 0.02 -0.04 1.46 1.19 1zpuD1 LYS 41 HD2 -0.03 0.03 -0.16 -0.04 1.69 1.49 1zpuD1 LYS 41 HD3 0.01 0.02 0.04 -0.04 1.68 1.70 1zpuD1 LYS 41 HE2 0.04 0.00 0.05 -0.04 2.99 3.05 1zpuD1 LYS 41 HE3 0.04 -0.04 0.04 -0.04 2.99 2.99 1zpuD1 SER 42 H 0.04 0.15 0.05 -0.55 8.46 8.14 1zpuD1 SER 42 HA 0.11 0.16 0.59 -0.75 4.49 4.60 1zpuD1 SER 42 HB2 0.05 -0.01 0.03 -0.04 3.95 3.98 1zpuD1 SER 42 HB3 0.08 0.01 0.05 -0.04 3.93 4.02 1zpuD1 ARG 43 H 0.17 0.42 0.29 -0.55 8.46 8.79 1zpuD1 ARG 43 HA 0.06 0.12 0.79 -0.75 4.34 4.55 1zpuD1 ARG 43 HB2 0.02 0.05 -0.25 -0.04 1.90 1.68 1zpuD1 ARG 43 HB3 0.13 0.06 -0.02 -0.04 1.80 1.93 1zpuD1 ARG 43 HG2 0.02 0.18 -0.46 -0.04 1.67 1.37 1zpuD1 ARG 43 HG3 -0.03 -0.04 -0.09 -0.04 1.67 1.47 1zpuD1 ARG 43 HD2 -0.14 0.03 -0.10 -0.04 3.22 2.97 1zpuD1 ARG 43 HD3 0.31 -0.10 -0.04 -0.04 3.22 3.35 1zpuD1 PRO 44 HA -0.31 0.15 0.37 -0.51 4.44 4.14 1zpuD1 PRO 44 HB2 -0.22 -0.04 0.03 -0.04 2.28 2.01 1zpuD1 PRO 44 HB3 -0.26 0.01 -0.00 -0.04 2.02 1.72 1zpuD1 PRO 44 HG2 -0.37 -0.00 0.07 -0.04 2.03 1.69 1zpuD1 PRO 44 HG3 -0.90 0.04 0.03 -0.04 2.03 1.16 1zpuD1 PRO 44 HD2 -0.17 0.08 0.20 -0.04 3.68 3.75 1zpuD1 PRO 44 HD3 -0.25 0.16 0.22 -0.04 3.65 3.74 1zpuD1 VAL 45 H 0.09 0.83 0.49 -0.55 8.24 9.10 1zpuD1 VAL 45 HA 0.24 0.16 0.88 -0.75 4.13 4.66 1zpuD1 VAL 45 HB -0.20 0.06 0.10 -0.04 2.12 2.04 1zpuD1 VAL 45 HG13 0.11 0.01 -0.12 -0.04 0.97 0.94 1zpuD1 VAL 45 HG23 -0.55 0.01 -0.11 -0.04 0.95 0.26 1zpuD1 ILE 46 H 0.02 0.75 0.38 -0.55 8.25 8.86 1zpuD1 ILE 46 HA -0.51 0.26 0.91 -0.75 4.18 4.09 1zpuD1 ILE 46 HB -0.03 -0.03 0.08 -0.04 1.89 1.87 1zpuD1 ILE 46 HG12 -1.11 -0.04 0.03 -0.04 1.49 0.33 1zpuD1 ILE 46 HG13 -1.29 -0.03 0.01 -0.04 1.21 -0.14 1zpuD1 ILE 46 HG23 0.10 -0.03 -0.10 -0.04 0.93 0.86 1zpuD1 ILE 46 HD13 -0.19 -0.04 -0.00 -0.04 0.88 0.61 1zpuD1 THR 47 H -0.03 0.50 0.23 -0.55 8.28 8.44 1zpuD1 THR 47 HA 0.15 0.29 0.58 -0.75 4.39 4.66 1zpuD1 THR 47 HB -0.06 -0.04 -0.35 -0.04 4.32 3.82 1zpuD1 THR 47 HG23 0.08 0.04 -0.37 -0.04 1.22 0.93 1zpuD1 CYS 48 H -0.63 0.79 0.19 -0.55 8.50 8.30 1zpuD1 CYS 48 HA -0.79 0.18 0.79 -0.75 4.58 3.99 1zpuD1 CYS 48 HB2 -4.39 -0.00 -0.01 -0.04 2.97 -1.47 1zpuD1 CYS 48 HB3 -1.49 0.10 0.14 -0.04 2.97 1.68 1zpuD1 ASN 49 H -0.17 0.68 0.21 -0.55 8.53 8.71 1zpuD1 ASN 49 HA -0.04 0.05 0.35 -0.75 4.76 4.37 1zpuD1 ASN 49 HB2 -0.13 0.18 0.03 -0.04 2.88 2.92 1zpuD1 ASN 49 HB3 -0.02 0.02 0.24 -0.04 2.79 2.99 1zpuD1 ASN 49 HD21 0.34 0.72 0.31 -0.04 7.03 8.35 1zpuD1 ASN 49 HD22 0.12 -0.03 0.02 -0.04 7.74 7.81 1zpuD1 GLY 50 H -0.09 0.07 -0.44 -0.55 8.43 7.42 1zpuD1 GLY 50 HA2 -0.01 -0.04 0.14 -0.51 4.01 3.59 1zpuD1 GLY 50 HA3 -0.01 0.11 0.43 -0.51 4.01 4.03 1zpuD1 GLN 51 H -0.19 0.48 -0.52 -0.55 8.47 7.69 1zpuD1 GLN 51 HA -0.03 0.15 0.71 -0.75 4.36 4.43 1zpuD1 GLN 51 HB2 -0.27 0.01 -0.03 -0.04 2.15 1.82 1zpuD1 GLN 51 HB3 -0.11 -0.00 -0.00 -0.04 2.02 1.86 1zpuD1 GLN 51 HG2 -0.13 0.12 -0.13 -0.04 2.40 2.21 1zpuD1 GLN 51 HG3 -0.14 -0.06 -0.00 -0.04 2.39 2.15 1zpuD1 GLN 51 HE21 -0.03 -0.04 -0.02 -0.04 6.97 6.84 1zpuD1 GLN 51 HE22 -0.06 0.00 -0.02 -0.04 7.69 7.57 1zpuD1 PHE 52 H 0.06 0.30 0.14 -0.55 8.34 8.29 1zpuD1 PHE 52 HA -0.09 0.03 0.43 -0.75 4.62 4.25 1zpuD1 PHE 52 HB2 -0.00 -0.01 -0.26 -0.04 3.15 2.84 1zpuD1 PHE 52 HB3 -0.01 -0.01 -0.02 -0.04 3.06 2.98 1zpuD1 PHE 52 HD2 0.06 0.10 -0.15 -0.04 7.28 7.26 1zpuD1 PHE 52 HE2 0.02 0.02 0.06 -0.04 7.38 7.43 1zpuD1 PHE 52 HZ -0.05 -0.03 0.02 -0.04 7.32 7.21 1zpuD1 PRO 53 HA -1.69 0.05 0.36 -0.51 4.44 2.64 1zpuD1 PRO 53 HB2 -0.40 0.15 0.06 -0.04 2.28 2.05 1zpuD1 PRO 53 HB3 -0.89 -0.01 0.10 -0.04 2.02 1.18 1zpuD1 PRO 53 HG2 -0.23 0.02 0.03 -0.04 2.03 1.81 1zpuD1 PRO 53 HG3 -0.27 0.08 0.04 -0.04 2.03 1.84 1zpuD1 PRO 53 HD2 -0.17 0.04 0.07 -0.04 3.68 3.57 1zpuD1 PRO 53 HD3 -0.11 0.17 0.58 -0.04 3.65 4.25 1zpuD1 TRP 54 H -0.04 0.18 0.21 -0.55 7.97 7.78 1zpuD1 TRP 54 HA -0.30 0.05 0.49 -0.75 4.62 4.10 1zpuD1 TRP 54 HB2 -0.26 0.28 0.21 -0.04 3.23 3.42 1zpuD1 TRP 54 HB3 -0.22 0.03 -0.06 -0.04 3.23 2.94 1zpuD1 TRP 54 HD1 -0.09 0.08 0.13 -0.04 7.22 7.30 1zpuD1 TRP 54 HE1 -0.01 0.20 -0.47 -0.04 10.20 9.88 1zpuD1 TRP 54 HE3 -0.39 0.08 -0.11 -0.04 7.59 7.13 1zpuD1 TRP 54 HZ2 -0.03 0.01 -0.18 -0.04 7.44 7.21 1zpuD1 TRP 54 HZ3 0.22 -0.02 -0.16 -0.04 7.13 7.14 1zpuD1 TRP 54 HH2 0.14 -0.06 -0.20 -0.04 7.19 7.03 1zpuD1 PRO 55 HA -0.08 0.09 0.43 -0.51 4.44 4.37 1zpuD1 PRO 55 HB2 0.00 0.08 -0.10 -0.04 2.28 2.21 1zpuD1 PRO 55 HB3 -0.13 0.04 0.06 -0.04 2.02 1.95 1zpuD1 PRO 55 HG2 -0.90 -0.01 -0.10 -0.04 2.03 0.98 1zpuD1 PRO 55 HG3 -1.01 0.01 -0.03 -0.04 2.03 0.96 1zpuD1 PRO 55 HD2 -0.53 0.02 0.14 -0.04 3.68 3.26 1zpuD1 PRO 55 HD3 -0.70 0.17 0.14 -0.04 3.65 3.22 1zpuD1 ASP 56 H 0.02 0.15 0.16 -0.55 8.40 8.18 1zpuD1 ASP 56 HA 0.16 0.23 0.94 -0.75 4.63 5.20 1zpuD1 ASP 56 HB2 0.01 -0.02 0.02 -0.04 2.71 2.68 1zpuD1 ASP 56 HB3 0.02 0.02 -0.01 -0.04 2.70 2.69 1zpuD1 ILE 57 H 0.12 0.69 0.25 -0.55 8.25 8.77 1zpuD1 ILE 57 HA 0.01 0.15 0.83 -0.75 4.18 4.41 1zpuD1 ILE 57 HB -0.48 -0.05 0.05 -0.04 1.89 1.38 1zpuD1 ILE 57 HG12 -0.42 0.02 -0.20 -0.04 1.49 0.85 1zpuD1 ILE 57 HG13 0.11 -0.00 -0.31 -0.04 1.21 0.97 1zpuD1 ILE 57 HG23 -0.34 -0.00 -0.24 -0.04 0.93 0.30 1zpuD1 ILE 57 HD13 0.07 -0.01 -0.18 -0.04 0.88 0.72 1zpuD1 THR 58 H -0.05 0.26 0.11 -0.55 8.28 8.04 1zpuD1 THR 58 HA -0.16 0.32 0.94 -0.75 4.39 4.73 1zpuD1 THR 58 HB -0.01 -0.02 0.08 -0.04 4.32 4.33 1zpuD1 THR 58 HG23 -0.03 -0.00 -0.14 -0.04 1.22 1.00 1zpuD1 VAL 59 H -0.19 0.65 0.27 -0.55 8.24 8.42 1zpuD1 VAL 59 HA -0.22 0.18 0.81 -0.75 4.13 4.13 1zpuD1 VAL 59 HB -0.19 0.03 0.07 -0.04 2.12 1.99 1zpuD1 VAL 59 HG13 -0.78 -0.01 -0.27 -0.04 0.97 -0.14 1zpuD1 VAL 59 HG23 -0.13 -0.00 -0.22 -0.04 0.95 0.56 1zpuD1 ASN 60 H -0.01 0.18 0.14 -0.55 8.53 8.29 1zpuD1 ASN 60 HA 0.01 0.13 1.01 -0.75 4.76 5.15 1zpuD1 ASN 60 HB2 0.03 0.04 0.05 -0.04 2.88 2.97 1zpuD1 ASN 60 HB3 0.02 0.05 0.09 -0.04 2.79 2.90 1zpuD1 ASN 60 HD21 0.03 -0.01 -0.04 -0.04 7.03 6.97 1zpuD1 ASN 60 HD22 0.04 0.05 -0.01 -0.04 7.74 7.78 1zpuD1 LYS 61 H 0.02 0.35 0.26 -0.55 8.42 8.49 1zpuD1 LYS 61 HA 0.02 0.10 0.52 -0.75 4.32 4.21 1zpuD1 LYS 61 HB2 0.02 0.03 0.17 -0.04 1.87 2.05 1zpuD1 LYS 61 HB3 0.01 -0.09 0.24 -0.04 1.79 1.91 1zpuD1 LYS 61 HG2 0.00 -0.08 0.01 -0.04 1.46 1.35 1zpuD1 LYS 61 HG3 -0.01 0.02 -0.26 -0.04 1.46 1.16 1zpuD1 LYS 61 HD2 -0.03 0.06 0.08 -0.04 1.69 1.75 1zpuD1 LYS 61 HD3 0.01 0.02 -0.05 -0.04 1.68 1.61 1zpuD1 LYS 61 HE2 -0.04 -0.07 -0.00 -0.04 2.99 2.84 1zpuD1 LYS 61 HE3 -0.07 0.36 0.04 -0.04 2.99 3.28 1zpuD1 GLY 62 H -0.00 0.62 0.34 -0.55 8.43 8.84 1zpuD1 GLY 62 HA2 -0.02 -0.16 0.11 -0.51 4.01 3.43 1zpuD1 GLY 62 HA3 -0.02 0.06 0.35 -0.51 4.01 3.89 1zpuD1 ASP 63 H 0.02 0.47 -0.13 -0.55 8.40 8.20 1zpuD1 ASP 63 HA 0.03 0.23 0.68 -0.75 4.63 4.80 1zpuD1 ASP 63 HB2 -0.00 -0.01 0.12 -0.04 2.71 2.78 1zpuD1 ASP 63 HB3 0.06 0.07 0.03 -0.04 2.70 2.81 1zpuD1 ARG 64 H 0.02 0.61 0.27 -0.55 8.46 8.80 1zpuD1 ARG 64 HA -0.08 0.19 0.99 -0.75 4.34 4.68 1zpuD1 ARG 64 HB2 -0.04 -0.02 -0.05 -0.04 1.90 1.75 1zpuD1 ARG 64 HB3 -0.03 0.02 0.03 -0.04 1.80 1.78 1zpuD1 ARG 64 HG2 -0.07 -0.10 -0.19 -0.04 1.67 1.27 1zpuD1 ARG 64 HG3 -0.13 0.10 -0.35 -0.04 1.67 1.24 1zpuD1 ARG 64 HD2 -0.05 -0.04 -0.14 -0.04 3.22 2.95 1zpuD1 ARG 64 HD3 -0.07 -0.01 -0.20 -0.04 3.22 2.90 1zpuD1 VAL 65 H -0.40 0.78 0.31 -0.55 8.24 8.39 1zpuD1 VAL 65 HA -0.11 0.19 1.04 -0.75 4.13 4.49 1zpuD1 VAL 65 HB -1.19 -0.01 0.06 -0.04 2.12 0.94 1zpuD1 VAL 65 HG13 -0.12 -0.01 -0.19 -0.04 0.97 0.61 1zpuD1 VAL 65 HG23 0.01 0.00 -0.23 -0.04 0.95 0.69 1zpuD1 GLN 66 H -0.11 0.82 0.27 -0.55 8.47 8.91 1zpuD1 GLN 66 HA -0.23 0.43 1.12 -0.75 4.36 4.93 1zpuD1 GLN 66 HB2 -0.11 -0.01 0.08 -0.04 2.15 2.07 1zpuD1 GLN 66 HB3 -0.20 -0.04 -0.02 -0.04 2.02 1.71 1zpuD1 GLN 66 HG2 -0.15 0.00 -0.06 -0.04 2.40 2.15 1zpuD1 GLN 66 HG3 -0.14 -0.03 -0.39 -0.04 2.39 1.79 1zpuD1 GLN 66 HE21 -0.02 -0.00 -0.10 -0.04 6.97 6.81 1zpuD1 GLN 66 HE22 -0.05 -0.01 -0.11 -0.04 7.69 7.48 1zpuD1 ILE 67 H -0.11 0.63 0.23 -0.55 8.25 8.45 1zpuD1 ILE 67 HA -0.16 0.14 1.08 -0.75 4.18 4.49 1zpuD1 ILE 67 HB 0.14 -0.01 0.09 -0.04 1.89 2.07 1zpuD1 ILE 67 HG12 -0.76 0.00 -0.15 -0.04 1.49 0.54 1zpuD1 ILE 67 HG13 -0.14 -0.05 -0.36 -0.04 1.21 0.62 1zpuD1 ILE 67 HG23 -0.24 -0.02 -0.29 -0.04 0.93 0.35 1zpuD1 ILE 67 HD13 -0.05 0.01 -0.17 -0.04 0.88 0.62 1zpuD1 TYR 68 H 0.06 0.74 0.29 -0.55 8.29 8.83 1zpuD1 TYR 68 HA 0.01 0.17 0.87 -0.75 4.56 4.85 1zpuD1 TYR 68 HB2 -0.02 0.05 0.31 -0.04 3.06 3.36 1zpuD1 TYR 68 HB3 0.01 -0.01 -0.03 -0.04 2.98 2.92 1zpuD1 TYR 68 HD2 -0.03 0.07 -0.10 -0.04 7.15 7.05 1zpuD1 TYR 68 HE2 -0.03 -0.01 -0.09 -0.04 6.85 6.68 1zpuD1 LEU 69 H 0.11 0.78 0.24 -0.55 8.37 8.96 1zpuD1 LEU 69 HA 0.31 0.23 0.87 -0.75 4.35 5.01 1zpuD1 LEU 69 HB2 0.36 0.05 0.03 -0.04 1.64 2.03 1zpuD1 LEU 69 HB3 0.22 -0.10 0.01 -0.04 1.64 1.73 1zpuD1 LEU 69 HG 0.44 -0.00 -0.13 -0.04 1.64 1.90 1zpuD1 LEU 69 HD13 0.28 -0.01 -0.24 -0.04 0.93 0.92 1zpuD1 LEU 69 HD23 0.41 0.04 -0.13 -0.04 0.89 1.17 1zpuD1 THR 70 H 0.24 0.72 0.40 -0.55 8.28 9.09 1zpuD1 THR 70 HA 0.11 0.34 1.15 -0.75 4.39 5.23 1zpuD1 THR 70 HB 0.12 -0.11 0.03 -0.04 4.32 4.33 1zpuD1 THR 70 HG23 0.07 0.03 -0.28 -0.04 1.22 1.00 1zpuD1 ASN 71 H 0.09 0.67 0.14 -0.55 8.53 8.89 1zpuD1 ASN 71 HA 0.12 -0.06 0.70 -0.75 4.76 4.76 1zpuD1 ASN 71 HB2 0.08 -0.03 -0.09 -0.04 2.88 2.80 1zpuD1 ASN 71 HB3 0.07 0.12 0.07 -0.04 2.79 3.01 1zpuD1 ASN 71 HD21 0.08 0.47 -0.02 -0.04 7.03 7.52 1zpuD1 ASN 71 HD22 0.06 0.13 -0.49 -0.04 7.74 7.41 1zpuD1 GLY 72 H 0.10 0.15 0.22 -0.55 8.43 8.36 1zpuD1 GLY 72 HA2 0.08 0.15 0.74 -0.51 4.01 4.48 1zpuD1 GLY 72 HA3 0.09 0.13 0.34 -0.51 4.01 4.06 1zpuD1 MET 73 H 0.10 0.01 -0.17 -0.55 8.47 7.86 1zpuD1 MET 73 HA 0.23 0.13 0.72 -0.75 4.52 4.84 1zpuD1 MET 73 HB2 0.14 0.08 0.01 -0.04 2.15 2.34 1zpuD1 MET 73 HB3 0.34 -0.12 0.03 -0.04 2.03 2.24 1zpuD1 MET 73 HG2 -0.14 0.01 -0.14 -0.04 2.63 2.32 1zpuD1 MET 73 HG3 -0.03 -0.03 -0.31 -0.04 2.56 2.14 1zpuD1 MET 73 HE3 0.04 0.01 -0.06 -0.04 2.10 2.04 1zpuD1 ASN 74 H 0.24 0.09 0.15 -0.55 8.53 8.46 1zpuD1 ASN 74 HA 0.10 0.18 0.09 -0.75 4.76 4.38 1zpuD1 ASN 74 HB2 0.12 -0.04 0.15 -0.04 2.88 3.07 1zpuD1 ASN 74 HB3 0.08 0.00 -0.00 -0.04 2.79 2.83 1zpuD1 ASN 74 HD21 0.05 0.01 0.02 -0.04 7.03 7.07 1zpuD1 ASN 74 HD22 0.05 -0.01 -0.01 -0.04 7.74 7.73 1zpuD1 ASN 75 H 0.15 -0.22 -0.21 -0.55 8.53 7.70 1zpuD1 ASN 75 HA 0.07 0.26 0.79 -0.75 4.76 5.13 1zpuD1 ASN 75 HB2 0.06 0.03 -0.02 -0.04 2.88 2.91 1zpuD1 ASN 75 HB3 0.06 0.05 -0.23 -0.04 2.79 2.63 1zpuD1 ASN 75 HD21 0.06 -0.06 -0.06 -0.04 7.03 6.93 1zpuD1 ASN 75 HD22 0.05 0.05 -0.12 -0.04 7.74 7.69 1zpuD1 THR 76 H 0.16 -0.15 0.01 -0.55 8.28 7.75 1zpuD1 THR 76 HA 0.10 0.19 0.86 -0.75 4.39 4.78 1zpuD1 THR 76 HB 0.15 0.11 0.00 -0.04 4.32 4.54 1zpuD1 THR 76 HG23 0.13 -0.02 0.11 -0.04 1.22 1.40 1zpuD1 ASN 77 H 0.09 0.04 0.16 -0.55 8.53 8.27 1zpuD1 ASN 77 HA 0.07 0.40 0.80 -0.75 4.76 5.26 1zpuD1 ASN 77 HB2 0.08 -0.12 0.05 -0.04 2.88 2.84 1zpuD1 ASN 77 HB3 0.05 -0.03 0.03 -0.04 2.79 2.79 1zpuD1 ASN 77 HD21 0.10 0.09 -0.03 -0.04 7.03 7.14 1zpuD1 ASN 77 HD22 0.10 -0.06 -0.02 -0.04 7.74 7.73 1zpuD1 THR 78 H 0.05 0.51 0.27 -0.55 8.28 8.57 1zpuD1 THR 78 HA 0.06 0.06 0.54 -0.75 4.39 4.29 1zpuD1 THR 78 HB 0.09 0.02 -0.11 -0.04 4.32 4.28 1zpuD1 THR 78 HG23 0.04 -0.03 0.12 -0.04 1.22 1.31 1zpuD1 SER 79 H 0.05 0.32 0.26 -0.55 8.46 8.54 1zpuD1 SER 79 HA 0.14 0.13 0.34 -0.75 4.49 4.34 1zpuD1 SER 79 HB2 0.08 0.23 -0.02 -0.04 3.95 4.19 1zpuD1 SER 79 HB3 0.05 0.11 -0.04 -0.04 3.93 4.00 1zpuD1 MET 80 H 0.09 0.31 0.11 -0.55 8.47 8.43 1zpuD1 MET 80 HA -0.21 0.14 0.68 -0.75 4.52 4.37 1zpuD1 MET 80 HB2 -0.05 -0.05 -0.21 -0.04 2.15 1.79 1zpuD1 MET 80 HB3 -0.59 0.01 -0.02 -0.04 2.03 1.38 1zpuD1 MET 80 HG2 -1.00 0.02 -0.32 -0.04 2.63 1.29 1zpuD1 MET 80 HG3 -0.34 0.03 -0.19 -0.04 2.56 2.02 1zpuD1 MET 80 HE3 0.06 -0.00 -0.18 -0.04 2.10 1.94 1zpuD1 HIS 81 H -0.41 0.78 0.28 -0.55 8.41 8.52 1zpuD1 HIS 81 HA -0.29 0.28 0.90 -0.75 4.63 4.77 1zpuD1 HIS 81 HB2 0.03 0.12 -0.05 -0.04 3.26 3.33 1zpuD1 HIS 81 HB3 -0.37 -0.00 0.03 -0.04 3.20 2.81 1zpuD1 HIS 81 HD2 -0.25 -0.02 -0.17 -0.04 6.97 6.49 1zpuD1 HIS 81 HE1 -0.08 -0.02 -0.03 -0.04 7.75 7.58 1zpuD1 PHE 82 H -0.37 0.31 0.08 -0.55 8.34 7.80 1zpuD1 PHE 82 HA -0.52 0.13 0.93 -0.75 4.62 4.41 1zpuD1 PHE 82 HB2 -0.71 -0.01 0.13 -0.04 3.15 2.51 1zpuD1 PHE 82 HB3 -0.73 0.01 -0.06 -0.04 3.06 2.23 1zpuD1 PHE 82 HD2 -0.34 0.07 -0.12 -0.04 7.28 6.85 1zpuD1 PHE 82 HE2 -0.31 0.03 -0.16 -0.04 7.38 6.90 1zpuD1 PHE 82 HZ -0.08 -0.04 -0.15 -0.04 7.32 7.01 1zpuD1 HIS 83 H -0.64 0.50 0.30 -0.55 8.41 8.03 1zpuD1 HIS 83 HA -0.44 -0.01 0.26 -0.75 4.63 3.68 1zpuD1 HIS 83 HB2 -0.84 0.00 0.03 -0.04 3.26 2.41 1zpuD1 HIS 83 HB3 -0.88 -0.04 0.18 -0.04 3.20 2.42 1zpuD1 HIS 83 HD2 0.08 -0.05 -0.39 -0.04 6.97 6.57 1zpuD1 HIS 83 HE1 -0.87 -0.01 -0.11 -0.04 7.75 6.71 1zpuD1 GLY 84 H -0.23 0.17 0.17 -0.55 8.43 7.99 1zpuD1 GLY 84 HA2 0.04 0.06 0.31 -0.51 4.01 3.90 1zpuD1 GLY 84 HA3 0.33 0.14 0.58 -0.51 4.01 4.55 1zpuD1 LEU 85 H -0.37 0.33 -0.38 -0.55 8.37 7.41 1zpuD1 LEU 85 HA -0.70 -0.00 0.36 -0.75 4.35 3.25 1zpuD1 LEU 85 HB2 -0.51 0.25 0.05 -0.04 1.64 1.39 1zpuD1 LEU 85 HB3 -0.51 -0.12 -0.05 -0.04 1.64 0.92 1zpuD1 LEU 85 HG -0.65 -0.07 -0.09 -0.04 1.64 0.79 1zpuD1 LEU 85 HD13 -0.93 0.01 -0.30 -0.04 0.93 -0.33 1zpuD1 LEU 85 HD23 -0.96 0.00 -0.14 -0.04 0.89 -0.25 1zpuD1 PHE 86 H -0.35 0.05 0.09 -0.55 8.34 7.59 1zpuD1 PHE 86 HA -0.38 0.13 0.27 -0.75 4.62 3.89 1zpuD1 PHE 86 HB2 -0.14 -0.16 0.04 -0.04 3.15 2.85 1zpuD1 PHE 86 HB3 -0.33 0.10 0.04 -0.04 3.06 2.83 1zpuD1 PHE 86 HD2 -0.18 -0.09 -0.31 -0.04 7.28 6.65 1zpuD1 PHE 86 HE2 -0.06 0.06 -0.23 -0.04 7.38 7.11 1zpuD1 PHE 86 HZ -0.03 0.00 -0.02 -0.04 7.32 7.23 1zpuD1 GLN 87 H -0.08 0.01 -0.22 -0.55 8.47 7.63 1zpuD1 GLN 87 HA 0.01 0.04 0.17 -0.75 4.36 3.83 1zpuD1 GLN 87 HB2 0.40 0.14 -0.20 -0.04 2.15 2.46 1zpuD1 GLN 87 HB3 0.16 0.05 -0.09 -0.04 2.02 2.09 1zpuD1 GLN 87 HG2 -0.10 0.06 -0.36 -0.04 2.40 1.96 1zpuD1 GLN 87 HG3 0.10 -0.02 -0.17 -0.04 2.39 2.26 1zpuD1 GLN 87 HE21 -1.91 -0.00 -0.10 -0.04 6.97 4.91 1zpuD1 GLN 87 HE22 -0.67 0.01 -0.09 -0.04 7.69 6.89 1zpuD1 ASN 88 H 0.10 -0.04 -0.34 -0.55 8.53 7.71 1zpuD1 ASN 88 HA 0.06 0.16 0.34 -0.75 4.76 4.57 1zpuD1 ASN 88 HB2 -0.25 -0.03 0.01 -0.04 2.88 2.57 1zpuD1 ASN 88 HB3 0.02 -0.06 0.08 -0.04 2.79 2.79 1zpuD1 ASN 88 HD21 -0.56 0.10 0.03 -0.04 7.03 6.55 1zpuD1 ASN 88 HD22 -1.58 -0.06 -0.00 -0.04 7.74 6.06 1zpuD1 GLY 89 H 0.11 0.30 0.21 -0.55 8.43 8.50 1zpuD1 GLY 89 HA2 0.06 0.03 0.32 -0.51 4.01 3.92 1zpuD1 GLY 89 HA3 0.08 0.08 0.52 -0.51 4.01 4.19 1zpuD1 THR 90 H 0.11 0.47 -0.54 -0.55 8.28 7.78 1zpuD1 THR 90 HA 0.03 0.30 0.83 -0.75 4.39 4.79 1zpuD1 THR 90 HB 0.08 -0.04 0.18 -0.04 4.32 4.50 1zpuD1 THR 90 HG23 0.07 0.05 -0.14 -0.04 1.22 1.16 1zpuD1 ALA 91 H 0.00 0.21 -0.01 -0.55 8.40 8.06 1zpuD1 ALA 91 HA 0.03 0.12 0.47 -0.75 4.34 4.20 1zpuD1 ALA 91 HB3 -0.30 0.04 0.18 -0.04 1.41 1.28 1zpuD1 SER 92 H -0.04 0.19 -0.22 -0.55 8.46 7.84 1zpuD1 SER 92 HA 0.00 0.18 0.52 -0.75 4.49 4.44 1zpuD1 SER 92 HB2 -0.09 0.07 0.11 -0.04 3.95 4.00 1zpuD1 SER 92 HB3 -0.10 0.07 0.03 -0.04 3.93 3.89 1zpuD1 MET 93 H 0.09 0.52 -0.51 -0.55 8.47 8.02 1zpuD1 MET 93 HA 0.40 0.12 0.71 -0.75 4.52 5.00 1zpuD1 MET 93 HB2 0.09 0.11 0.04 -0.04 2.15 2.35 1zpuD1 MET 93 HB3 0.33 -0.11 0.07 -0.04 2.03 2.28 1zpuD1 MET 93 HG2 0.08 -0.03 -0.04 -0.04 2.63 2.59 1zpuD1 MET 93 HG3 0.17 0.18 0.01 -0.04 2.56 2.88 1zpuD1 MET 93 HE3 -0.09 0.06 0.09 -0.04 2.10 2.12 1zpuD1 ASP 94 H 0.13 0.50 -0.11 -0.55 8.40 8.38 1zpuD1 ASP 94 HA 0.21 0.05 0.36 -0.75 4.63 4.50 1zpuD1 ASP 94 HB2 0.24 0.13 0.20 -0.04 2.71 3.24 1zpuD1 ASP 94 HB3 0.13 -0.11 0.05 -0.04 2.70 2.72 1zpuD1 GLY 95 H 0.19 0.12 -0.33 -0.55 8.43 7.86 1zpuD1 GLY 95 HA2 0.22 -0.03 0.13 -0.51 4.01 3.82 1zpuD1 GLY 95 HA3 0.05 0.41 0.28 -0.51 4.01 4.25 1zpuD1 VAL 96 H -0.06 0.06 -0.18 -0.55 8.24 7.51 1zpuD1 VAL 96 HA -0.35 0.31 0.86 -0.75 4.13 4.20 1zpuD1 VAL 96 HB -0.36 -0.15 0.07 -0.04 2.12 1.63 1zpuD1 VAL 96 HG13 -0.80 0.06 -0.11 -0.04 0.97 0.08 1zpuD1 VAL 96 HG23 -0.52 0.02 -0.18 -0.04 0.95 0.23 1zpuD1 PRO 97 HA -0.23 0.20 0.35 -0.51 4.44 4.25 1zpuD1 PRO 97 HB2 -0.06 0.08 -0.09 -0.04 2.28 2.17 1zpuD1 PRO 97 HB3 -0.14 -0.02 -0.13 -0.04 2.02 1.69 1zpuD1 PRO 97 HG2 0.03 0.12 0.01 -0.04 2.03 2.15 1zpuD1 PRO 97 HG3 0.03 -0.06 -0.15 -0.04 2.03 1.81 1zpuD1 PRO 97 HD2 -0.15 0.23 0.14 -0.04 3.68 3.86 1zpuD1 PRO 97 HD3 -0.03 0.08 -0.15 -0.04 3.65 3.50 1zpuD1 PHE 98 H -0.46 0.63 0.36 -0.55 8.34 8.31 1zpuD1 PHE 98 HA -0.04 -0.05 0.28 -0.75 4.62 4.06 1zpuD1 PHE 98 HB2 0.01 0.18 -0.10 -0.04 3.15 3.19 1zpuD1 PHE 98 HB3 0.01 0.01 0.12 -0.04 3.06 3.16 1zpuD1 PHE 98 HD2 0.00 -0.05 -0.26 -0.04 7.28 6.93 1zpuD1 PHE 98 HE2 0.00 0.01 -0.08 -0.04 7.38 7.28 1zpuD1 PHE 98 HZ 0.00 0.03 -0.01 -0.04 7.32 7.30 1zpuD1 LEU 99 H -0.16 0.29 -0.59 -0.55 8.37 7.38 1zpuD1 LEU 99 HA -0.10 0.08 0.78 -0.75 4.35 4.35 1zpuD1 LEU 99 HB2 -0.34 0.03 0.02 -0.04 1.64 1.31 1zpuD1 LEU 99 HB3 -0.26 -0.01 -0.10 -0.04 1.64 1.23 1zpuD1 LEU 99 HG -0.90 0.07 -0.17 -0.04 1.64 0.60 1zpuD1 LEU 99 HD13 -0.43 -0.01 -0.21 -0.04 0.93 0.24 1zpuD1 LEU 99 HD23 -0.28 0.02 -0.21 -0.04 0.89 0.38 1zpuD1 THR 100 H -0.15 0.57 0.28 -0.55 8.28 8.43 1zpuD1 THR 100 HA -0.11 0.13 0.55 -0.75 4.39 4.21 1zpuD1 THR 100 HB -0.10 -0.04 0.16 -0.04 4.32 4.29 1zpuD1 THR 100 HG23 0.06 -0.08 -0.15 -0.04 1.22 1.00 1zpuD1 GLN 101 H -0.12 0.19 0.21 -0.55 8.47 8.21 1zpuD1 GLN 101 HA -0.04 0.12 0.60 -0.75 4.36 4.30 1zpuD1 GLN 101 HB2 -0.09 0.15 0.05 -0.04 2.15 2.23 1zpuD1 GLN 101 HB3 0.04 0.20 -0.10 -0.04 2.02 2.12 1zpuD1 GLN 101 HG2 0.03 -0.15 -0.37 -0.04 2.40 1.86 1zpuD1 GLN 101 HG3 -0.09 -0.10 -0.51 -0.04 2.39 1.65 1zpuD1 GLN 101 HE21 -0.00 -0.09 -0.05 -0.04 6.97 6.79 1zpuD1 GLN 101 HE22 -0.10 0.53 -0.31 -0.04 7.69 7.78 1zpuD1 CYS 102 H -0.13 0.18 0.12 -0.55 8.50 8.11 1zpuD1 CYS 102 HA -0.61 0.06 0.85 -0.75 4.58 4.13 1zpuD1 CYS 102 HB2 -0.22 0.13 0.10 -0.04 2.97 2.94 1zpuD1 CYS 102 HB3 -0.19 0.01 0.06 -0.04 2.97 2.81 1zpuD1 PRO 103 HA -0.09 0.07 0.33 -0.51 4.44 4.24 1zpuD1 PRO 103 HB2 -0.01 0.06 -0.10 -0.04 2.28 2.19 1zpuD1 PRO 103 HB3 -0.00 -0.03 0.02 -0.04 2.02 1.97 1zpuD1 PRO 103 HG2 0.06 0.10 0.02 -0.04 2.03 2.17 1zpuD1 PRO 103 HG3 -0.19 0.01 0.01 -0.04 2.03 1.82 1zpuD1 PRO 103 HD2 -0.21 0.19 0.13 -0.04 3.68 3.75 1zpuD1 PRO 103 HD3 -0.99 0.07 0.21 -0.04 3.65 2.90 1zpuD1 ILE 104 H -0.00 0.58 0.29 -0.55 8.25 8.56 1zpuD1 ILE 104 HA -0.02 0.12 0.59 -0.75 4.18 4.11 1zpuD1 ILE 104 HB 0.05 -0.18 0.08 -0.04 1.89 1.80 1zpuD1 ILE 104 HG12 -0.06 0.00 -0.08 -0.04 1.49 1.31 1zpuD1 ILE 104 HG13 -0.01 0.05 -0.00 -0.04 1.21 1.20 1zpuD1 ILE 104 HG23 0.03 0.02 -0.23 -0.04 0.93 0.71 1zpuD1 ILE 104 HD13 0.10 -0.03 -0.22 -0.04 0.88 0.68 1zpuD1 ALA 105 H 0.01 0.19 0.13 -0.55 8.40 8.18 1zpuD1 ALA 105 HA 0.04 0.09 0.46 -0.75 4.34 4.17 1zpuD1 ALA 105 HB3 0.03 0.03 0.01 -0.04 1.41 1.43 1zpuD1 PRO 106 HA 0.07 0.01 0.50 -0.51 4.44 4.51 1zpuD1 PRO 106 HB2 0.06 -0.02 0.04 -0.04 2.28 2.32 1zpuD1 PRO 106 HB3 0.07 0.13 -0.00 -0.04 2.02 2.18 1zpuD1 PRO 106 HG2 0.07 0.01 -0.12 -0.04 2.03 1.95 1zpuD1 PRO 106 HG3 0.08 0.08 -0.10 -0.04 2.03 2.05 1zpuD1 PRO 106 HD2 0.05 0.07 0.12 -0.04 3.68 3.89 1zpuD1 PRO 106 HD3 0.06 0.21 0.08 -0.04 3.65 3.96 1zpuD1 GLY 107 H 0.06 0.69 0.32 -0.55 8.43 8.96 1zpuD1 GLY 107 HA2 0.05 -0.04 0.37 -0.51 4.01 3.88 1zpuD1 GLY 107 HA3 0.04 0.11 0.65 -0.51 4.01 4.30 1zpuD1 SER 108 H 0.04 0.51 -0.32 -0.55 8.46 8.14 1zpuD1 SER 108 HA 0.03 0.07 0.48 -0.75 4.49 4.31 1zpuD1 SER 108 HB2 0.02 0.16 0.08 -0.04 3.95 4.17 1zpuD1 SER 108 HB3 0.00 -0.08 -0.02 -0.04 3.93 3.80 1zpuD1 THR 109 H 0.02 0.19 0.13 -0.55 8.28 8.08 1zpuD1 THR 109 HA 0.07 0.36 1.04 -0.75 4.39 5.11 1zpuD1 THR 109 HB 0.07 -0.06 0.08 -0.04 4.32 4.36 1zpuD1 THR 109 HG23 0.17 -0.01 -0.36 -0.04 1.22 0.97 1zpuD1 MET 110 H -0.00 0.52 0.24 -0.55 8.47 8.68 1zpuD1 MET 110 HA -0.18 0.13 0.94 -0.75 4.52 4.65 1zpuD1 MET 110 HB2 -0.29 0.03 0.00 -0.04 2.15 1.85 1zpuD1 MET 110 HB3 -0.20 -0.02 0.08 -0.04 2.03 1.85 1zpuD1 MET 110 HG2 -1.35 -0.05 -0.22 -0.04 2.63 0.97 1zpuD1 MET 110 HG3 -0.78 0.08 -0.39 -0.04 2.56 1.42 1zpuD1 MET 110 HE3 -0.17 -0.01 -0.05 -0.04 2.10 1.83 1zpuD1 LEU 111 H -0.19 0.12 0.10 -0.55 8.37 7.85 1zpuD1 LEU 111 HA -0.33 0.30 0.96 -0.75 4.35 4.52 1zpuD1 LEU 111 HB2 -0.34 0.01 -0.02 -0.04 1.64 1.25 1zpuD1 LEU 111 HB3 -0.10 -0.10 0.13 -0.04 1.64 1.53 1zpuD1 LEU 111 HG -0.20 -0.00 -0.54 -0.04 1.64 0.86 1zpuD1 LEU 111 HD13 -1.03 0.03 -0.26 -0.04 0.93 -0.37 1zpuD1 LEU 111 HD23 -0.11 -0.02 -0.07 -0.04 0.89 0.65 1zpuD1 TYR 112 H -0.02 0.76 0.27 -0.55 8.29 8.74 1zpuD1 TYR 112 HA 0.16 0.12 0.85 -0.75 4.56 4.94 1zpuD1 TYR 112 HB2 0.15 -0.06 0.21 -0.04 3.06 3.32 1zpuD1 TYR 112 HB3 0.33 0.06 0.02 -0.04 2.98 3.35 1zpuD1 TYR 112 HD2 0.20 0.03 0.02 -0.04 7.15 7.35 1zpuD1 TYR 112 HE2 0.09 -0.07 -0.07 -0.04 6.85 6.76 1zpuD1 ASN 113 H 0.18 0.24 0.05 -0.55 8.53 8.46 1zpuD1 ASN 113 HA -0.16 0.28 0.96 -0.75 4.76 5.08 1zpuD1 ASN 113 HB2 -0.08 -0.06 -0.20 -0.04 2.88 2.49 1zpuD1 ASN 113 HB3 -0.01 0.01 0.13 -0.04 2.79 2.87 1zpuD1 ASN 113 HD21 -0.04 -0.00 -0.08 -0.04 7.03 6.86 1zpuD1 ASN 113 HD22 -0.07 -0.05 -0.08 -0.04 7.74 7.51 1zpuD1 PHE 114 H -0.50 0.64 0.29 -0.55 8.34 8.22 1zpuD1 PHE 114 HA -0.03 0.13 0.78 -0.75 4.62 4.75 1zpuD1 PHE 114 HB2 -0.07 0.02 0.08 -0.04 3.15 3.15 1zpuD1 PHE 114 HB3 -0.05 0.05 -0.16 -0.04 3.06 2.85 1zpuD1 PHE 114 HD2 -0.16 0.06 -0.34 -0.04 7.28 6.80 1zpuD1 PHE 114 HE2 -0.83 -0.02 -0.17 -0.04 7.38 6.32 1zpuD1 PHE 114 HZ -1.48 -0.03 -0.15 -0.04 7.32 5.62 1zpuD1 THR 115 H 0.16 0.13 0.15 -0.55 8.28 8.17 1zpuD1 THR 115 HA 0.02 0.34 0.93 -0.75 4.39 4.93 1zpuD1 THR 115 HB 0.06 -0.11 -0.05 -0.04 4.32 4.17 1zpuD1 THR 115 HG23 0.01 0.00 -0.16 -0.04 1.22 1.03 1zpuD1 VAL 116 H 0.04 0.36 -0.01 -0.55 8.24 8.07 1zpuD1 VAL 116 HA 0.04 0.06 0.82 -0.75 4.13 4.30 1zpuD1 VAL 116 HB 0.07 0.14 0.10 -0.04 2.12 2.39 1zpuD1 VAL 116 HG13 0.03 -0.05 0.04 -0.04 0.97 0.95 1zpuD1 VAL 116 HG23 0.20 0.00 -0.28 -0.04 0.95 0.83 1zpuD1 ASP 117 H 0.02 0.19 -0.05 -0.55 8.40 8.01 1zpuD1 ASP 117 HA -0.13 0.15 0.64 -0.75 4.63 4.54 1zpuD1 ASP 117 HB2 -0.47 0.01 0.04 -0.04 2.71 2.25 1zpuD1 ASP 117 HB3 -0.52 0.06 0.08 -0.04 2.70 2.28 1zpuD1 TYR 118 H 0.09 -0.04 -0.07 -0.55 8.29 7.72 1zpuD1 TYR 118 HA 0.09 0.29 0.85 -0.75 4.56 5.04 1zpuD1 TYR 118 HB2 0.22 -0.11 0.03 -0.04 3.06 3.15 1zpuD1 TYR 118 HB3 0.31 0.09 0.12 -0.04 2.98 3.46 1zpuD1 TYR 118 HD2 0.07 -0.04 -0.01 -0.04 7.15 7.13 1zpuD1 TYR 118 HE2 0.04 0.04 -0.03 -0.04 6.85 6.87 1zpuD1 ASN 119 H -0.01 0.06 -0.14 -0.55 8.53 7.89 1zpuD1 ASN 119 HA -0.06 0.29 0.95 -0.75 4.76 5.20 1zpuD1 ASN 119 HB2 -0.37 -0.11 -0.05 -0.04 2.88 2.31 1zpuD1 ASN 119 HB3 -0.57 0.10 -0.18 -0.04 2.79 2.10 1zpuD1 ASN 119 HD21 -2.01 0.18 -0.04 -0.04 7.03 5.13 1zpuD1 ASN 119 HD22 -0.44 0.05 -0.03 -0.04 7.74 7.28 1zpuD1 VAL 120 H 0.17 0.40 0.16 -0.55 8.24 8.41 1zpuD1 VAL 120 HA 0.12 0.09 0.60 -0.75 4.13 4.19 1zpuD1 VAL 120 HB 0.10 0.04 -0.02 -0.04 2.12 2.20 1zpuD1 VAL 120 HG13 0.08 -0.01 -0.16 -0.04 0.97 0.84 1zpuD1 VAL 120 HG23 0.06 0.00 -0.21 -0.04 0.95 0.76 1zpuD1 GLY 121 H 0.12 0.58 0.23 -0.55 8.43 8.82 1zpuD1 GLY 121 HA2 -0.04 0.02 0.29 -0.51 4.01 3.77 1zpuD1 GLY 121 HA3 -0.06 0.10 0.66 -0.51 4.01 4.20 1zpuD1 THR 122 H -0.29 0.07 0.13 -0.55 8.28 7.64 1zpuD1 THR 122 HA -0.05 0.14 0.66 -0.75 4.39 4.39 1zpuD1 THR 122 HB -0.22 -0.10 0.04 -0.04 4.32 3.99 1zpuD1 THR 122 HG23 -0.13 0.02 -0.21 -0.04 1.22 0.85 1zpuD1 TYR 123 H 0.22 0.60 0.36 -0.55 8.29 8.92 1zpuD1 TYR 123 HA 0.16 0.14 0.72 -0.75 4.56 4.82 1zpuD1 TYR 123 HB2 0.20 0.04 -0.03 -0.04 3.06 3.23 1zpuD1 TYR 123 HB3 0.02 0.19 0.15 -0.04 2.98 3.30 1zpuD1 TYR 123 HD2 0.04 0.16 -0.15 -0.04 7.15 7.16 1zpuD1 TYR 123 HE2 -0.11 -0.01 -0.53 -0.04 6.85 6.15 1zpuD1 TRP 124 H 0.33 0.42 0.26 -0.55 7.97 8.44 1zpuD1 TRP 124 HA 0.13 -0.04 0.62 -0.75 4.62 4.57 1zpuD1 TRP 124 HB2 -0.19 0.20 0.14 -0.04 3.23 3.34 1zpuD1 TRP 124 HB3 -0.12 -0.02 -0.10 -0.04 3.23 2.95 1zpuD1 TRP 124 HD1 -0.22 -0.06 -0.12 -0.04 7.22 6.78 1zpuD1 TRP 124 HE1 -1.23 0.18 0.00 -0.04 10.20 9.10 1zpuD1 TRP 124 HE3 -0.33 0.07 -0.08 -0.04 7.59 7.22 1zpuD1 TRP 124 HZ2 -0.77 -0.01 -0.02 -0.04 7.44 6.59 1zpuD1 TRP 124 HZ3 -0.75 0.04 -0.05 -0.04 7.13 6.33 1zpuD1 TRP 124 HH2 -1.07 0.07 -0.08 -0.04 7.19 6.07 1zpuD1 TYR 125 H -0.06 0.75 0.34 -0.55 8.29 8.78 1zpuD1 TYR 125 HA -0.68 0.21 1.12 -0.75 4.56 4.45 1zpuD1 TYR 125 HB2 -0.82 0.06 -0.05 -0.04 3.06 2.21 1zpuD1 TYR 125 HB3 -0.11 -0.05 -0.14 -0.04 2.98 2.63 1zpuD1 TYR 125 HD2 -0.02 -0.02 -0.36 -0.04 7.15 6.71 1zpuD1 TYR 125 HE2 -0.03 0.04 -0.20 -0.04 6.85 6.62 1zpuD1 HIS 126 H -0.84 0.68 0.37 -0.55 8.41 8.07 1zpuD1 HIS 126 HA -0.44 0.17 0.72 -0.75 4.63 4.33 1zpuD1 HIS 126 HB2 -0.54 0.00 0.18 -0.04 3.26 2.86 1zpuD1 HIS 126 HB3 -0.80 0.03 0.01 -0.04 3.20 2.40 1zpuD1 HIS 126 HD2 -2.62 -0.05 -0.23 -0.04 6.97 4.03 1zpuD1 HIS 126 HE1 -0.39 0.01 -0.11 -0.04 7.75 7.22 1zpuD1 SER 127 H -0.11 0.43 0.28 -0.55 8.46 8.52 1zpuD1 SER 127 HA -0.08 0.30 0.67 -0.75 4.49 4.62 1zpuD1 SER 127 HB2 -0.11 0.07 0.17 -0.04 3.95 4.05 1zpuD1 SER 127 HB3 0.01 -0.07 0.09 -0.04 3.93 3.91 1zpuD1 HIS 128 H 0.09 0.10 -0.04 -0.55 8.41 8.01 1zpuD1 HIS 128 HA 0.14 0.26 0.84 -0.75 4.63 5.12 1zpuD1 HIS 128 HB2 -0.02 0.01 -0.04 -0.04 3.26 3.18 1zpuD1 HIS 128 HB3 0.01 0.02 0.13 -0.04 3.20 3.32 1zpuD1 HIS 128 HD2 -0.10 -0.01 -0.10 -0.04 6.97 6.71 1zpuD1 HIS 128 HE1 -0.06 0.02 -0.05 -0.04 7.75 7.61 1zpuD1 THR 129 H 0.09 -0.11 -0.21 -0.55 8.28 7.50 1zpuD1 THR 129 HA 0.11 0.24 0.55 -0.75 4.39 4.54 1zpuD1 THR 129 HB 0.06 -0.11 0.07 -0.04 4.32 4.30 1zpuD1 THR 129 HG23 0.08 0.02 -0.02 -0.04 1.22 1.25 1zpuD1 ASP 130 H 0.06 0.04 0.05 -0.55 8.40 8.00 1zpuD1 ASP 130 HA 0.05 0.24 0.11 -0.75 4.63 4.28 1zpuD1 ASP 130 HB2 0.03 -0.30 0.22 -0.04 2.71 2.62 1zpuD1 ASP 130 HB3 0.04 0.12 0.05 -0.04 2.70 2.87 1zpuD1 GLY 131 H -0.04 0.04 0.11 -0.55 8.43 7.99 1zpuD1 GLY 131 HA2 -0.35 0.35 0.82 -0.51 4.01 4.32 1zpuD1 GLY 131 HA3 -0.30 -0.01 0.30 -0.51 4.01 3.50 1zpuD1 GLN 132 H -0.03 0.01 -0.11 -0.55 8.47 7.78 1zpuD1 GLN 132 HA 0.00 -0.00 0.30 -0.75 4.36 3.91 1zpuD1 GLN 132 HB2 0.02 -0.09 0.00 -0.04 2.15 2.03 1zpuD1 GLN 132 HB3 -0.00 0.08 -0.05 -0.04 2.02 2.01 1zpuD1 GLN 132 HG2 -0.05 0.05 0.03 -0.04 2.40 2.38 1zpuD1 GLN 132 HG3 0.05 -0.04 0.08 -0.04 2.39 2.44 1zpuD1 GLN 132 HE21 0.08 0.90 0.24 -0.04 6.97 8.15 1zpuD1 GLN 132 HE22 0.10 -0.15 0.08 -0.04 7.69 7.68 1zpuD1 TYR 133 H -0.01 0.22 -0.34 -0.55 8.29 7.61 1zpuD1 TYR 133 HA -0.10 -0.02 0.39 -0.75 4.56 4.08 1zpuD1 TYR 133 HB2 -0.04 0.17 0.15 -0.04 3.06 3.30 1zpuD1 TYR 133 HB3 -0.04 0.12 0.16 -0.04 2.98 3.17 1zpuD1 TYR 133 HD2 -0.05 0.08 -0.23 -0.04 7.15 6.92 1zpuD1 TYR 133 HE2 -0.13 0.08 -0.26 -0.04 6.85 6.49 1zpuD1 GLU 134 H -0.47 0.37 -0.02 -0.55 8.60 7.94 1zpuD1 GLU 134 HA 0.00 0.11 0.56 -0.75 4.29 4.21 1zpuD1 GLU 134 HB2 -0.46 0.15 0.18 -0.04 2.09 1.92 1zpuD1 GLU 134 HB3 -0.25 -0.04 -0.03 -0.04 1.99 1.63 1zpuD1 GLU 134 HG2 -0.38 0.02 0.11 -0.04 2.34 2.05 1zpuD1 GLU 134 HG3 -0.47 -0.02 0.06 -0.04 2.34 1.88 1zpuD1 ASP 135 H -0.04 0.31 -0.35 -0.55 8.40 7.78 1zpuD1 ASP 135 HA 0.01 0.15 0.64 -0.75 4.63 4.68 1zpuD1 ASP 135 HB2 0.06 0.12 0.15 -0.04 2.71 3.01 1zpuD1 ASP 135 HB3 0.21 -0.01 0.24 -0.04 2.70 3.10 1zpuD1 GLY 136 H 0.21 0.49 -0.58 -0.55 8.43 8.01 1zpuD1 GLY 136 HA2 0.48 0.04 0.28 -0.51 4.01 4.29 1zpuD1 GLY 136 HA3 0.55 0.11 0.67 -0.51 4.01 4.83 1zpuD1 MET 137 H -0.03 0.12 -0.03 -0.55 8.47 7.98 1zpuD1 MET 137 HA -1.22 0.16 0.53 -0.75 4.52 3.24 1zpuD1 MET 137 HB2 -0.28 0.02 0.02 -0.04 2.15 1.87 1zpuD1 MET 137 HB3 -0.24 -0.14 0.10 -0.04 2.03 1.70 1zpuD1 MET 137 HG2 -0.71 -0.05 -0.07 -0.04 2.63 1.76 1zpuD1 MET 137 HG3 -1.74 0.09 -0.08 -0.04 2.56 0.79 1zpuD1 MET 137 HE3 -0.16 0.05 -0.09 -0.04 2.10 1.86 1zpuD1 LYS 138 H -0.52 0.54 0.35 -0.55 8.42 8.24 1zpuD1 LYS 138 HA -0.47 0.19 0.81 -0.75 4.32 4.09 1zpuD1 LYS 138 HB2 0.10 0.03 0.11 -0.04 1.87 2.07 1zpuD1 LYS 138 HB3 0.01 -0.01 -0.20 -0.04 1.79 1.55 1zpuD1 LYS 138 HG2 -0.00 0.03 -0.14 -0.04 1.46 1.30 1zpuD1 LYS 138 HG3 -0.05 -0.04 -0.18 -0.04 1.46 1.14 1zpuD1 LYS 138 HD2 0.12 0.14 -0.01 -0.04 1.69 1.90 1zpuD1 LYS 138 HD3 0.32 0.09 -0.12 -0.04 1.68 1.93 1zpuD1 LYS 138 HE2 0.15 -0.03 -0.04 -0.04 2.99 3.02 1zpuD1 LYS 138 HE3 0.02 -0.08 -0.10 -0.04 2.99 2.79 1zpuD1 GLY 139 H -0.77 0.64 0.39 -0.55 8.43 8.14 1zpuD1 GLY 139 HA2 -0.21 0.06 0.48 -0.51 4.01 3.83 1zpuD1 GLY 139 HA3 -0.43 0.24 0.30 -0.51 4.01 3.60 1zpuD1 LEU 140 H -0.01 0.16 0.14 -0.55 8.37 8.11 1zpuD1 LEU 140 HA 0.17 0.15 0.82 -0.75 4.35 4.74 1zpuD1 LEU 140 HB2 0.01 -0.04 0.06 -0.04 1.64 1.63 1zpuD1 LEU 140 HB3 0.04 0.07 0.00 -0.04 1.64 1.71 1zpuD1 LEU 140 HG -0.09 -0.02 -0.03 -0.04 1.64 1.46 1zpuD1 LEU 140 HD13 -0.12 -0.01 -0.11 -0.04 0.93 0.65 1zpuD1 LEU 140 HD23 -0.12 0.02 -0.16 -0.04 0.89 0.59 1zpuD1 PHE 141 H 0.35 0.81 0.08 -0.55 8.34 9.03 1zpuD1 PHE 141 HA 0.19 0.19 0.80 -0.75 4.62 5.04 1zpuD1 PHE 141 HB2 0.35 -0.04 -0.35 -0.04 3.15 3.06 1zpuD1 PHE 141 HB3 0.26 -0.07 -0.21 -0.04 3.06 3.00 1zpuD1 PHE 141 HD2 0.22 -0.02 -0.37 -0.04 7.28 7.07 1zpuD1 PHE 141 HE2 0.02 -0.01 -0.24 -0.04 7.38 7.10 1zpuD1 PHE 141 HZ 0.02 0.01 -0.22 -0.04 7.32 7.10 1zpuD1 ILE 142 H -0.10 0.87 0.26 -0.55 8.25 8.73 1zpuD1 ILE 142 HA 0.16 0.24 1.10 -0.75 4.18 4.93 1zpuD1 ILE 142 HB -0.02 0.03 0.07 -0.04 1.89 1.92 1zpuD1 ILE 142 HG12 -0.03 -0.01 -0.11 -0.04 1.49 1.30 1zpuD1 ILE 142 HG13 0.05 -0.02 -0.38 -0.04 1.21 0.81 1zpuD1 ILE 142 HG23 -0.03 -0.01 -0.26 -0.04 0.93 0.59 1zpuD1 ILE 142 HD13 -0.05 -0.01 -0.15 -0.04 0.88 0.63 1zpuD1 ILE 143 H 0.20 0.74 0.25 -0.55 8.25 8.88 1zpuD1 ILE 143 HA 0.04 0.32 0.92 -0.75 4.18 4.71 1zpuD1 ILE 143 HB 0.21 -0.17 -0.01 -0.04 1.89 1.87 1zpuD1 ILE 143 HG12 0.23 0.02 -0.26 -0.04 1.49 1.44 1zpuD1 ILE 143 HG13 0.38 -0.06 -0.52 -0.04 1.21 0.97 1zpuD1 ILE 143 HG23 0.06 0.07 -0.22 -0.04 0.93 0.81 1zpuD1 ILE 143 HD13 -0.03 0.03 -0.33 -0.04 0.88 0.51 1zpuD1 LYS 144 H 0.01 0.55 0.27 -0.55 8.42 8.70 1zpuD1 LYS 144 HA 0.00 0.11 0.87 -0.75 4.32 4.55 1zpuD1 LYS 144 HB2 0.01 0.07 0.06 -0.04 1.87 1.97 1zpuD1 LYS 144 HB3 0.02 -0.01 -0.09 -0.04 1.79 1.67 1zpuD1 LYS 144 HG2 0.02 0.04 -0.02 -0.04 1.46 1.46 1zpuD1 LYS 144 HG3 -0.02 -0.01 -0.04 -0.04 1.46 1.34 1zpuD1 LYS 144 HD2 0.02 0.01 -0.09 -0.04 1.69 1.59 1zpuD1 LYS 144 HD3 -0.01 -0.01 -0.13 -0.04 1.68 1.49 1zpuD1 LYS 144 HE2 0.01 -0.01 -0.09 -0.04 2.99 2.86 1zpuD1 LYS 144 HE3 0.02 0.01 -0.08 -0.04 2.99 2.91 1zpuD1 ASP 145 H 0.03 0.25 0.20 -0.55 8.40 8.33 1zpuD1 ASP 145 HA 0.04 0.14 0.78 -0.75 4.63 4.83 1zpuD1 ASP 145 HB2 0.05 0.03 0.09 -0.04 2.71 2.84 1zpuD1 ASP 145 HB3 0.06 0.05 -0.09 -0.04 2.70 2.67 1zpuD1 ASP 146 H 0.03 0.19 0.12 -0.55 8.40 8.20 1zpuD1 ASP 146 HA 0.03 0.12 0.47 -0.75 4.63 4.50 1zpuD1 ASP 146 HB2 0.02 0.00 0.07 -0.04 2.71 2.75 1zpuD1 ASP 146 HB3 0.01 0.05 0.07 -0.04 2.70 2.79 1zpuD1 SER 147 H 0.04 0.00 -0.37 -0.55 8.46 7.58 1zpuD1 SER 147 HA -0.00 0.29 0.78 -0.75 4.49 4.81 1zpuD1 SER 147 HB2 -0.01 0.03 0.15 -0.04 3.95 4.08 1zpuD1 SER 147 HB3 0.00 0.04 -0.01 -0.04 3.93 3.92 1zpuD1 PHE 148 H 0.15 0.25 -0.39 -0.55 8.34 7.79 1zpuD1 PHE 148 HA -0.16 0.10 0.68 -0.75 4.62 4.49 1zpuD1 PHE 148 HB2 0.00 -0.05 0.10 -0.04 3.15 3.17 1zpuD1 PHE 148 HB3 0.03 0.07 0.10 -0.04 3.06 3.21 1zpuD1 PHE 148 HD2 0.08 0.11 -0.02 -0.04 7.28 7.41 1zpuD1 PHE 148 HE2 0.17 0.02 -0.10 -0.04 7.38 7.44 1zpuD1 PHE 148 HZ 0.17 -0.03 -0.11 -0.04 7.32 7.31 1zpuD1 PRO 149 HA -0.41 0.08 0.14 -0.51 4.44 3.75 1zpuD1 PRO 149 HB2 -1.16 -0.01 -0.01 -0.04 2.28 1.06 1zpuD1 PRO 149 HB3 -1.12 0.03 0.08 -0.04 2.02 0.98 1zpuD1 PRO 149 HG2 -2.21 0.01 0.08 -0.04 2.03 -0.13 1zpuD1 PRO 149 HG3 -1.82 0.04 0.07 -0.04 2.03 0.28 1zpuD1 PRO 149 HD2 -1.54 0.03 0.21 -0.04 3.68 2.34 1zpuD1 PRO 149 HD3 -0.75 0.23 0.29 -0.04 3.65 3.38 1zpuD1 TYR 150 H -1.15 0.06 -0.27 -0.55 8.29 6.39 1zpuD1 TYR 150 HA -0.09 0.19 0.88 -0.75 4.56 4.79 1zpuD1 TYR 150 HB2 0.09 -0.02 -0.06 -0.04 3.06 3.02 1zpuD1 TYR 150 HB3 0.05 0.01 0.03 -0.04 2.98 3.03 1zpuD1 TYR 150 HD2 -0.13 0.02 -0.08 -0.04 7.15 6.92 1zpuD1 TYR 150 HE2 -0.05 0.11 0.07 -0.04 6.85 6.95 1zpuD1 ASP 151 H 0.17 0.10 0.15 -0.55 8.40 8.28 1zpuD1 ASP 151 HA -0.03 0.17 0.71 -0.75 4.63 4.73 1zpuD1 ASP 151 HB2 0.06 -0.05 0.11 -0.04 2.71 2.79 1zpuD1 ASP 151 HB3 0.01 0.01 -0.03 -0.04 2.70 2.64 1zpuD1 TYR 152 H -0.30 0.34 0.19 -0.55 8.29 7.97 1zpuD1 TYR 152 HA 0.06 0.04 0.47 -0.75 4.56 4.38 1zpuD1 TYR 152 HB2 0.06 0.04 -0.04 -0.04 3.06 3.08 1zpuD1 TYR 152 HB3 0.12 0.06 -0.20 -0.04 2.98 2.93 1zpuD1 TYR 152 HD2 0.15 0.02 -0.46 -0.04 7.15 6.83 1zpuD1 TYR 152 HE2 -0.02 0.01 -0.12 -0.04 6.85 6.68 1zpuD1 ASP 153 H 0.10 0.52 0.33 -0.55 8.40 8.80 1zpuD1 ASP 153 HA -0.01 0.12 0.73 -0.75 4.63 4.72 1zpuD1 ASP 153 HB2 -0.13 0.04 0.19 -0.04 2.71 2.78 1zpuD1 ASP 153 HB3 -0.06 0.01 0.08 -0.04 2.70 2.69 1zpuD1 GLU 154 H -0.00 0.37 0.33 -0.55 8.60 8.74 1zpuD1 GLU 154 HA 0.05 0.19 0.82 -0.75 4.29 4.61 1zpuD1 GLU 154 HB2 -0.59 -0.05 -0.05 -0.04 2.09 1.35 1zpuD1 GLU 154 HB3 0.05 0.04 0.05 -0.04 1.99 2.09 1zpuD1 GLU 154 HG2 -0.20 -0.10 -0.54 -0.04 2.34 1.47 1zpuD1 GLU 154 HG3 -0.44 -0.02 -0.11 -0.04 2.34 1.73 1zpuD1 GLU 155 H 0.10 0.28 0.20 -0.55 8.60 8.64 1zpuD1 GLU 155 HA 0.01 0.19 0.95 -0.75 4.29 4.68 1zpuD1 GLU 155 HB2 -0.14 0.05 0.04 -0.04 2.09 2.00 1zpuD1 GLU 155 HB3 -0.20 0.00 -0.09 -0.04 1.99 1.66 1zpuD1 GLU 155 HG2 0.09 -0.04 -0.03 -0.04 2.34 2.32 1zpuD1 GLU 155 HG3 0.01 0.01 -0.06 -0.04 2.34 2.27 1zpuD1 LEU 156 H -0.08 0.76 0.41 -0.55 8.37 8.91 1zpuD1 LEU 156 HA -0.08 0.10 0.53 -0.75 4.35 4.14 1zpuD1 LEU 156 HB2 -0.17 0.01 0.17 -0.04 1.64 1.62 1zpuD1 LEU 156 HB3 0.00 0.06 -0.20 -0.04 1.64 1.46 1zpuD1 LEU 156 HG -0.43 -0.05 -0.42 -0.04 1.64 0.70 1zpuD1 LEU 156 HD13 -0.99 0.02 -0.12 -0.04 0.93 -0.20 1zpuD1 LEU 156 HD23 -0.14 0.02 -0.24 -0.04 0.89 0.49 1zpuD1 SER 157 H -0.18 0.24 0.21 -0.55 8.46 8.18 1zpuD1 SER 157 HA -0.24 0.12 0.94 -0.75 4.49 4.55 1zpuD1 SER 157 HB2 -0.16 -0.03 -0.01 -0.04 3.95 3.70 1zpuD1 SER 157 HB3 -0.19 0.10 0.08 -0.04 3.93 3.88 1zpuD1 LEU 158 H -0.30 0.77 0.32 -0.55 8.37 8.61 1zpuD1 LEU 158 HA -0.26 0.13 0.64 -0.75 4.35 4.10 1zpuD1 LEU 158 HB2 -0.40 -0.03 0.04 -0.04 1.64 1.21 1zpuD1 LEU 158 HB3 -0.28 -0.02 -0.08 -0.04 1.64 1.22 1zpuD1 LEU 158 HG -0.46 -0.02 -0.40 -0.04 1.64 0.72 1zpuD1 LEU 158 HD13 -0.20 -0.00 -0.18 -0.04 0.93 0.50 1zpuD1 LEU 158 HD23 -0.32 0.05 -0.05 -0.04 0.89 0.53 1zpuD1 SER 159 H -0.22 0.12 0.08 -0.55 8.46 7.90 1zpuD1 SER 159 HA -0.30 0.31 1.00 -0.75 4.49 4.75 1zpuD1 SER 159 HB2 -0.20 -0.13 0.21 -0.04 3.95 3.79 1zpuD1 SER 159 HB3 -0.23 0.08 0.02 -0.04 3.93 3.75 1zpuD1 LEU 160 H -0.31 0.51 0.22 -0.55 8.37 8.24 1zpuD1 LEU 160 HA -0.19 0.23 0.82 -0.75 4.35 4.45 1zpuD1 LEU 160 HB2 -0.26 -0.07 -0.00 -0.04 1.64 1.26 1zpuD1 LEU 160 HB3 -0.19 0.03 0.04 -0.04 1.64 1.48 1zpuD1 LEU 160 HG -0.36 0.05 -0.11 -0.04 1.64 1.18 1zpuD1 LEU 160 HD13 -0.29 -0.00 -0.15 -0.04 0.93 0.45 1zpuD1 LEU 160 HD23 -0.26 -0.02 -0.18 -0.04 0.89 0.39 1zpuD1 SER 161 H -0.14 0.66 0.38 -0.55 8.46 8.81 1zpuD1 SER 161 HA -0.12 -0.07 0.36 -0.75 4.49 3.91 1zpuD1 SER 161 HB2 -0.07 0.08 -0.23 -0.04 3.95 3.69 1zpuD1 SER 161 HB3 -0.03 -0.01 -0.22 -0.04 3.93 3.63 1zpuD1 GLU 162 H 0.03 -0.02 0.23 -0.55 8.60 8.29 1zpuD1 GLU 162 HA -0.03 0.26 1.07 -0.75 4.29 4.83 1zpuD1 GLU 162 HB2 0.02 0.09 0.13 -0.04 2.09 2.29 1zpuD1 GLU 162 HB3 -0.10 -0.02 0.11 -0.04 1.99 1.94 1zpuD1 GLU 162 HG2 0.17 0.07 -0.27 -0.04 2.34 2.27 1zpuD1 GLU 162 HG3 0.19 0.06 0.02 -0.04 2.34 2.57 1zpuD1 TRP 163 H 0.18 0.63 0.32 -0.55 7.97 8.56 1zpuD1 TRP 163 HA 0.13 0.19 0.97 -0.75 4.62 5.16 1zpuD1 TRP 163 HB2 0.05 0.02 -0.32 -0.04 3.23 2.94 1zpuD1 TRP 163 HB3 0.07 -0.06 -0.05 -0.04 3.23 3.15 1zpuD1 TRP 163 HD1 0.18 -0.10 -0.20 -0.04 7.22 7.06 1zpuD1 TRP 163 HE1 0.03 -0.04 -0.01 -0.04 10.20 10.14 1zpuD1 TRP 163 HE3 0.11 0.09 0.10 -0.04 7.59 7.85 1zpuD1 TRP 163 HZ2 -0.03 0.02 -0.04 -0.04 7.44 7.35 1zpuD1 TRP 163 HZ3 0.15 0.08 0.07 -0.04 7.13 7.39 1zpuD1 TRP 163 HH2 0.05 -0.01 -0.06 -0.04 7.19 7.14 1zpuD1 TYR 164 H -0.41 0.26 0.16 -0.55 8.29 7.74 1zpuD1 TYR 164 HA -0.07 0.04 0.95 -0.75 4.56 4.73 1zpuD1 TYR 164 HB2 -0.28 0.07 0.06 -0.04 3.06 2.87 1zpuD1 TYR 164 HB3 -0.10 -0.04 0.08 -0.04 2.98 2.89 1zpuD1 TYR 164 HD2 -0.01 0.02 -0.08 -0.04 7.15 7.03 1zpuD1 TYR 164 HE2 0.12 -0.02 -0.40 -0.04 6.85 6.51 1zpuD1 HIS 165 H 0.14 0.14 0.16 -0.55 8.41 8.30 1zpuD1 HIS 165 HA -0.06 0.19 0.69 -0.75 4.63 4.69 1zpuD1 HIS 165 HB2 0.02 -0.01 0.07 -0.04 3.26 3.31 1zpuD1 HIS 165 HB3 0.03 0.04 0.03 -0.04 3.20 3.26 1zpuD1 HIS 165 HD2 0.11 -0.02 -0.50 -0.04 6.97 6.51 1zpuD1 HIS 165 HE1 0.08 0.10 -0.15 -0.04 7.75 7.74 1zpuD1 ASP 166 H 0.10 0.02 -0.02 -0.55 8.40 7.96 1zpuD1 ASP 166 HA -0.00 0.19 0.86 -0.75 4.63 4.92 1zpuD1 ASP 166 HB2 0.04 -0.02 0.01 -0.04 2.71 2.70 1zpuD1 ASP 166 HB3 0.00 0.00 0.02 -0.04 2.70 2.69 1zpuD1 LEU 167 H -0.06 0.14 0.10 -0.55 8.37 8.01 1zpuD1 LEU 167 HA -0.05 0.17 0.47 -0.75 4.35 4.18 1zpuD1 LEU 167 HB2 -0.09 -0.09 0.07 -0.04 1.64 1.50 1zpuD1 LEU 167 HB3 -0.02 -0.09 0.08 -0.04 1.64 1.57 1zpuD1 LEU 167 HG -0.05 0.20 0.05 -0.04 1.64 1.79 1zpuD1 LEU 167 HD13 -0.13 -0.01 0.09 -0.04 0.93 0.85 1zpuD1 LEU 167 HD23 -0.55 -0.00 0.01 -0.04 0.89 0.32 1zpuD1 VAL 168 H -0.03 0.19 0.10 -0.55 8.24 7.95 1zpuD1 VAL 168 HA 0.01 0.14 0.33 -0.75 4.13 3.86 1zpuD1 VAL 168 HB -0.05 -0.09 0.04 -0.04 2.12 1.97 1zpuD1 VAL 168 HG13 -0.10 0.01 -0.11 -0.04 0.97 0.73 1zpuD1 VAL 168 HG23 -0.31 0.06 0.01 -0.04 0.95 0.67 1zpuD1 THR 169 H 0.03 0.07 -0.14 -0.55 8.28 7.69 1zpuD1 THR 169 HA 0.05 0.08 0.32 -0.75 4.39 4.09 1zpuD1 THR 169 HB -0.03 -0.02 -0.02 -0.04 4.32 4.21 1zpuD1 THR 169 HG23 0.01 0.04 -0.08 -0.04 1.22 1.15 1zpuD1 ASP 170 H -0.01 0.09 -0.38 -0.55 8.40 7.54 1zpuD1 ASP 170 HA 0.00 0.11 0.46 -0.75 4.63 4.45 1zpuD1 ASP 170 HB2 -0.02 0.05 0.04 -0.04 2.71 2.75 1zpuD1 ASP 170 HB3 -0.01 0.04 -0.02 -0.04 2.70 2.67 1zpuD1 LEU 171 H 0.01 0.39 -0.09 -0.55 8.37 8.13 1zpuD1 LEU 171 HA -0.03 0.06 0.41 -0.75 4.35 4.04 1zpuD1 LEU 171 HB2 0.06 0.03 0.08 -0.04 1.64 1.77 1zpuD1 LEU 171 HB3 -0.25 0.01 -0.01 -0.04 1.64 1.35 1zpuD1 LEU 171 HG -0.02 -0.04 -0.09 -0.04 1.64 1.45 1zpuD1 LEU 171 HD13 -0.12 -0.02 -0.15 -0.04 0.93 0.61 1zpuD1 LEU 171 HD23 -0.05 -0.00 -0.04 -0.04 0.89 0.75 1zpuD1 THR 172 H 0.11 0.60 -0.17 -0.55 8.28 8.27 1zpuD1 THR 172 HA 0.27 0.00 0.31 -0.75 4.39 4.22 1zpuD1 THR 172 HB 0.11 0.12 -0.00 -0.04 4.32 4.50 1zpuD1 THR 172 HG23 0.20 0.00 -0.02 -0.04 1.22 1.36 1zpuD1 LYS 173 H 0.05 0.28 -0.42 -0.55 8.42 7.77 1zpuD1 LYS 173 HA 0.03 0.08 0.38 -0.75 4.32 4.05 1zpuD1 LYS 173 HB2 0.02 0.14 0.11 -0.04 1.87 2.10 1zpuD1 LYS 173 HB3 0.03 -0.04 0.02 -0.04 1.79 1.76 1zpuD1 LYS 173 HG2 0.03 -0.02 0.04 -0.04 1.46 1.47 1zpuD1 LYS 173 HG3 0.03 0.19 0.14 -0.04 1.46 1.78 1zpuD1 LYS 173 HD2 0.01 -0.03 0.03 -0.04 1.69 1.67 1zpuD1 LYS 173 HD3 0.02 -0.01 0.01 -0.04 1.68 1.65 1zpuD1 LYS 173 HE2 0.02 0.01 -0.01 -0.04 2.99 2.96 1zpuD1 LYS 173 HE3 0.01 -0.02 -0.06 -0.04 2.99 2.88 1zpuD1 SER 174 H 0.03 0.28 -0.23 -0.55 8.46 7.99 1zpuD1 SER 174 HA 0.04 0.11 0.67 -0.75 4.49 4.55 1zpuD1 SER 174 HB2 0.01 -0.01 0.04 -0.04 3.95 3.95 1zpuD1 SER 174 HB3 0.02 -0.05 -0.01 -0.04 3.93 3.85 1zpuD1 PHE 175 H 0.10 0.29 -0.12 -0.55 8.34 8.06 1zpuD1 PHE 175 HA -0.16 0.13 0.65 -0.75 4.62 4.48 1zpuD1 PHE 175 HB2 -0.38 -0.07 -0.00 -0.04 3.15 2.66 1zpuD1 PHE 175 HB3 -0.10 -0.08 0.07 -0.04 3.06 2.91 1zpuD1 PHE 175 HD2 -0.09 0.08 -0.02 -0.04 7.28 7.21 1zpuD1 PHE 175 HE2 0.03 0.15 -0.23 -0.04 7.38 7.29 1zpuD1 PHE 175 HZ 0.14 -0.01 -0.14 -0.04 7.32 7.27 1zpuD1 MET 176 H -0.01 0.54 -0.02 -0.55 8.47 8.43 1zpuD1 MET 176 HA -0.45 0.12 0.71 -0.75 4.52 4.15 1zpuD1 MET 176 HB2 -0.03 -0.05 0.12 -0.04 2.15 2.14 1zpuD1 MET 176 HB3 -0.06 -0.01 0.23 -0.04 2.03 2.14 1zpuD1 MET 176 HG2 -0.05 -0.03 -0.00 -0.04 2.63 2.50 1zpuD1 MET 176 HG3 -0.31 -0.05 -0.04 -0.04 2.56 2.13 1zpuD1 MET 176 HE3 0.23 0.00 -0.13 -0.04 2.10 2.17 1zpuD1 SER 177 H -0.23 0.44 -0.11 -0.55 8.46 8.02 1zpuD1 SER 177 HA -0.11 0.15 0.80 -0.75 4.49 4.58 1zpuD1 SER 177 HB2 -0.02 0.41 -0.17 -0.04 3.95 4.13 1zpuD1 SER 177 HB3 -0.03 0.22 -0.30 -0.04 3.93 3.78 1zpuD1 VAL 178 H -0.23 0.19 0.11 -0.55 8.24 7.76 1zpuD1 VAL 178 HA -0.17 0.28 0.43 -0.75 4.13 3.92 1zpuD1 VAL 178 HB -0.21 0.05 0.11 -0.04 2.12 2.03 1zpuD1 VAL 178 HG13 -0.17 0.02 0.06 -0.04 0.97 0.83 1zpuD1 VAL 178 HG23 -0.71 -0.02 -0.10 -0.04 0.95 0.09 1zpuD1 TYR 179 H -0.20 0.07 -0.27 -0.55 8.29 7.33 1zpuD1 TYR 179 HA -0.03 0.14 0.67 -0.75 4.56 4.60 1zpuD1 TYR 179 HB2 -0.03 0.04 0.03 -0.04 3.06 3.06 1zpuD1 TYR 179 HB3 -0.02 -0.00 0.17 -0.04 2.98 3.08 1zpuD1 TYR 179 HD2 -0.02 0.05 0.00 -0.04 7.15 7.14 1zpuD1 TYR 179 HE2 -0.01 0.01 -0.02 -0.04 6.85 6.79 1zpuD1 ASN 180 H -0.06 0.32 -0.78 -0.55 8.53 7.45 1zpuD1 ASN 180 HA -0.01 0.07 0.71 -0.75 4.76 4.78 1zpuD1 ASN 180 HB2 -0.02 0.13 -0.06 -0.04 2.88 2.89 1zpuD1 ASN 180 HB3 -0.13 0.08 0.20 -0.04 2.79 2.90 1zpuD1 ASN 180 HD21 0.04 0.25 -0.03 -0.04 7.03 7.25 1zpuD1 ASN 180 HD22 -0.20 0.50 0.31 -0.04 7.74 8.31 1zpuD1 PRO 181 HA -0.06 0.19 0.39 -0.51 4.44 4.46 1zpuD1 PRO 181 HB2 -0.01 -0.02 -0.04 -0.04 2.28 2.17 1zpuD1 PRO 181 HB3 -0.01 0.08 0.11 -0.04 2.02 2.15 1zpuD1 PRO 181 HG2 0.01 -0.01 0.04 -0.04 2.03 2.02 1zpuD1 PRO 181 HG3 -0.02 0.26 0.09 -0.04 2.03 2.32 1zpuD1 PRO 181 HD2 0.00 0.01 0.05 -0.04 3.68 3.71 1zpuD1 PRO 181 HD3 0.01 0.14 -0.42 -0.04 3.65 3.33 1zpuD1 THR 182 H -0.02 0.09 -0.22 -0.55 8.28 7.59 1zpuD1 THR 182 HA -0.00 0.12 0.43 -0.75 4.39 4.19 1zpuD1 THR 182 HB 0.02 -0.07 -0.15 -0.04 4.32 4.07 1zpuD1 THR 182 HG23 0.02 0.01 0.02 -0.04 1.22 1.23 1zpuD1 GLY 183 H -0.07 0.34 -0.40 -0.55 8.43 7.76 1zpuD1 GLY 183 HA2 -0.18 0.17 0.27 -0.51 4.01 3.77 1zpuD1 GLY 183 HA3 -0.03 0.06 0.45 -0.51 4.01 3.97 1zpuD1 ALA 184 H 0.01 -0.07 -0.28 -0.55 8.40 7.51 1zpuD1 ALA 184 HA 0.07 0.01 0.33 -0.75 4.34 4.00 1zpuD1 ALA 184 HB3 0.01 -0.00 0.02 -0.04 1.41 1.39 1zpuD1 GLU 185 H 0.01 0.08 0.20 -0.55 8.60 8.35 1zpuD1 GLU 185 HA -0.69 0.14 0.56 -0.75 4.29 3.54 1zpuD1 GLU 185 HB2 -1.19 -0.02 0.02 -0.04 2.09 0.86 1zpuD1 GLU 185 HB3 -0.33 0.02 0.09 -0.04 1.99 1.72 1zpuD1 GLU 185 HG2 -0.00 -0.13 0.24 -0.04 2.34 2.41 1zpuD1 GLU 185 HG3 -0.13 -0.01 0.04 -0.04 2.34 2.20 1zpuD1 PRO 186 HA -0.22 0.04 0.38 -0.51 4.44 4.13 1zpuD1 PRO 186 HB2 -0.25 -0.01 -0.11 -0.04 2.28 1.87 1zpuD1 PRO 186 HB3 -0.38 0.06 0.04 -0.04 2.02 1.71 1zpuD1 PRO 186 HG2 -2.51 -0.06 0.02 -0.04 2.03 -0.56 1zpuD1 PRO 186 HG3 -1.47 0.03 -0.01 -0.04 2.03 0.55 1zpuD1 PRO 186 HD2 -2.89 0.01 0.19 -0.04 3.68 0.94 1zpuD1 PRO 186 HD3 -1.15 0.28 0.18 -0.04 3.65 2.92 1zpuD1 ILE 187 H -0.03 0.10 0.16 -0.55 8.25 7.94 1zpuD1 ILE 187 HA 0.13 0.13 0.54 -0.75 4.18 4.22 1zpuD1 ILE 187 HB -0.03 -0.07 0.18 -0.04 1.89 1.92 1zpuD1 ILE 187 HG12 0.00 0.05 0.11 -0.04 1.49 1.61 1zpuD1 ILE 187 HG13 0.02 0.06 0.02 -0.04 1.21 1.27 1zpuD1 ILE 187 HG23 -0.11 0.06 -0.01 -0.04 0.93 0.83 1zpuD1 ILE 187 HD13 -0.03 -0.07 0.07 -0.04 0.88 0.81 1zpuD1 PRO 188 HA -0.90 0.03 0.55 -0.51 4.44 3.60 1zpuD1 PRO 188 HB2 -0.12 -0.00 -0.00 -0.04 2.28 2.12 1zpuD1 PRO 188 HB3 -0.96 -0.04 -0.06 -0.04 2.02 0.92 1zpuD1 PRO 188 HG2 0.31 0.05 -0.02 -0.04 2.03 2.33 1zpuD1 PRO 188 HG3 0.21 -0.07 0.04 -0.04 2.03 2.16 1zpuD1 PRO 188 HD2 0.12 0.09 0.21 -0.04 3.68 4.07 1zpuD1 PRO 188 HD3 0.37 0.27 0.21 -0.04 3.65 4.46 1zpuD1 GLN 189 H -0.18 0.62 0.41 -0.55 8.47 8.77 1zpuD1 GLN 189 HA -0.12 0.18 0.68 -0.75 4.36 4.34 1zpuD1 GLN 189 HB2 -0.23 0.04 0.10 -0.04 2.15 2.02 1zpuD1 GLN 189 HB3 -0.39 0.01 -0.01 -0.04 2.02 1.59 1zpuD1 GLN 189 HG2 -0.87 -0.02 -0.00 -0.04 2.40 1.47 1zpuD1 GLN 189 HG3 -0.29 0.05 -0.01 -0.04 2.39 2.11 1zpuD1 GLN 189 HE21 -0.05 0.34 0.05 -0.04 6.97 7.27 1zpuD1 GLN 189 HE22 -0.12 0.06 -0.27 -0.04 7.69 7.32 1zpuD1 ASN 190 H 0.11 0.21 0.23 -0.55 8.53 8.53 1zpuD1 ASN 190 HA 0.20 0.15 0.49 -0.75 4.76 4.85 1zpuD1 ASN 190 HB2 0.19 -0.12 -0.23 -0.04 2.88 2.69 1zpuD1 ASN 190 HB3 0.11 0.15 -0.08 -0.04 2.79 2.93 1zpuD1 ASN 190 HD21 0.08 -0.01 -0.00 -0.04 7.03 7.06 1zpuD1 ASN 190 HD22 0.15 -0.13 -0.16 -0.04 7.74 7.56 1zpuD1 LEU 191 H 0.04 0.22 0.13 -0.55 8.37 8.22 1zpuD1 LEU 191 HA -0.15 0.12 1.04 -0.75 4.35 4.61 1zpuD1 LEU 191 HB2 -0.14 -0.02 0.05 -0.04 1.64 1.49 1zpuD1 LEU 191 HB3 -0.22 0.05 -0.01 -0.04 1.64 1.42 1zpuD1 LEU 191 HG -0.82 0.01 -0.08 -0.04 1.64 0.71 1zpuD1 LEU 191 HD13 -0.31 -0.01 -0.24 -0.04 0.93 0.33 1zpuD1 LEU 191 HD23 -0.86 -0.02 -0.10 -0.04 0.89 -0.12 1zpuD1 ILE 192 H -0.08 0.79 0.32 -0.55 8.25 8.72 1zpuD1 ILE 192 HA -0.10 0.26 0.93 -0.75 4.18 4.52 1zpuD1 ILE 192 HB -0.17 0.04 -0.09 -0.04 1.89 1.62 1zpuD1 ILE 192 HG12 0.08 -0.06 -0.50 -0.04 1.49 0.98 1zpuD1 ILE 192 HG13 -0.06 -0.08 -0.17 -0.04 1.21 0.86 1zpuD1 ILE 192 HG23 -0.13 -0.01 -0.48 -0.04 0.93 0.26 1zpuD1 ILE 192 HD13 -0.16 -0.01 -0.21 -0.04 0.88 0.45 1zpuD1 VAL 193 H -0.13 0.69 0.26 -0.55 8.24 8.51 1zpuD1 VAL 193 HA -0.16 0.31 0.79 -0.75 4.13 4.32 1zpuD1 VAL 193 HB -0.14 0.02 -0.19 -0.04 2.12 1.76 1zpuD1 VAL 193 HG13 -0.12 -0.01 -0.16 -0.04 0.97 0.63 1zpuD1 VAL 193 HG23 -0.14 0.00 -0.14 -0.04 0.95 0.63 1zpuD1 ASN 194 H -0.17 0.32 0.17 -0.55 8.53 8.30 1zpuD1 ASN 194 HA -0.16 0.01 0.35 -0.75 4.76 4.21 1zpuD1 ASN 194 HB2 -0.13 0.04 -0.27 -0.04 2.88 2.48 1zpuD1 ASN 194 HB3 -0.12 0.08 0.23 -0.04 2.79 2.93 1zpuD1 ASN 194 HD21 -0.16 0.09 0.06 -0.04 7.03 6.98 1zpuD1 ASN 194 HD22 -0.12 0.04 0.02 -0.04 7.74 7.64 1zpuD1 ASN 195 H -0.16 0.03 -0.51 -0.55 8.53 7.34 1zpuD1 ASN 195 HA -0.24 -0.05 0.14 -0.75 4.76 3.86 1zpuD1 ASN 195 HB2 -0.15 0.19 -0.16 -0.04 2.88 2.72 1zpuD1 ASN 195 HB3 -0.01 -0.03 0.15 -0.04 2.79 2.85 1zpuD1 ASN 195 HD21 -0.21 0.04 -0.06 -0.04 7.03 6.76 1zpuD1 ASN 195 HD22 -0.22 0.04 -0.27 -0.04 7.74 7.25 1zpuD1 THR 196 H -0.14 0.54 -0.21 -0.55 8.28 7.92 1zpuD1 THR 196 HA -0.14 0.37 0.32 -0.75 4.39 4.19 1zpuD1 THR 196 HB -0.07 0.01 0.22 -0.04 4.32 4.44 1zpuD1 THR 196 HG23 -0.05 0.03 0.11 -0.04 1.22 1.27 1zpuD1 MET 197 H -0.07 0.27 0.17 -0.55 8.47 8.30 1zpuD1 MET 197 HA -0.10 0.05 0.83 -0.75 4.52 4.55 1zpuD1 MET 197 HB2 -0.03 0.11 0.13 -0.04 2.15 2.32 1zpuD1 MET 197 HB3 -0.05 -0.08 0.15 -0.04 2.03 2.01 1zpuD1 MET 197 HG2 -0.05 0.14 0.14 -0.04 2.63 2.82 1zpuD1 MET 197 HG3 -0.03 0.05 -0.05 -0.04 2.56 2.49 1zpuD1 MET 197 HE3 -0.01 0.01 0.11 -0.04 2.10 2.16 1zpuD1 ASN 198 H -0.15 0.11 0.12 -0.55 8.53 8.07 1zpuD1 ASN 198 HA -0.44 0.16 0.55 -0.75 4.76 4.29 1zpuD1 ASN 198 HB2 0.08 -0.01 0.19 -0.04 2.88 3.11 1zpuD1 ASN 198 HB3 -0.10 0.10 0.20 -0.04 2.79 2.95 1zpuD1 ASN 198 HD21 0.02 0.02 -0.02 -0.04 7.03 7.01 1zpuD1 ASN 198 HD22 0.00 0.00 0.06 -0.04 7.74 7.76 1zpuD1 LEU 199 H -0.25 -0.02 -0.05 -0.55 8.37 7.51 1zpuD1 LEU 199 HA -0.04 0.17 0.48 -0.75 4.35 4.20 1zpuD1 LEU 199 HB2 -0.11 0.09 -0.16 -0.04 1.64 1.42 1zpuD1 LEU 199 HB3 -0.13 -0.13 -0.05 -0.04 1.64 1.29 1zpuD1 LEU 199 HG -0.02 0.11 -0.30 -0.04 1.64 1.39 1zpuD1 LEU 199 HD13 -0.06 0.03 -0.04 -0.04 0.93 0.82 1zpuD1 LEU 199 HD23 -0.12 -0.03 -0.21 -0.04 0.89 0.50 1zpuD1 THR 200 H 0.04 0.20 0.18 -0.55 8.28 8.15 1zpuD1 THR 200 HA 0.17 0.20 0.98 -0.75 4.39 5.00 1zpuD1 THR 200 HB 0.08 -0.01 0.15 -0.04 4.32 4.50 1zpuD1 THR 200 HG23 0.08 -0.02 -0.18 -0.04 1.22 1.06 1zpuD1 TRP 201 H 0.21 0.87 0.32 -0.55 7.97 8.82 1zpuD1 TRP 201 HA -0.07 0.15 0.81 -0.75 4.62 4.76 1zpuD1 TRP 201 HB2 -0.09 -0.01 -0.09 -0.04 3.23 3.00 1zpuD1 TRP 201 HB3 -0.10 -0.01 0.16 -0.04 3.23 3.24 1zpuD1 TRP 201 HD1 -0.12 0.04 -0.06 -0.04 7.22 7.04 1zpuD1 TRP 201 HE1 -0.32 0.01 -0.16 -0.04 10.20 9.70 1zpuD1 TRP 201 HE3 -0.14 -0.02 -0.13 -0.04 7.59 7.26 1zpuD1 TRP 201 HZ2 -0.98 -0.01 -0.18 -0.04 7.44 6.23 1zpuD1 TRP 201 HZ3 -0.15 -0.00 -0.15 -0.04 7.13 6.78 1zpuD1 TRP 201 HH2 -0.22 0.00 -0.15 -0.04 7.19 6.78 1zpuD1 GLU 202 H 0.10 0.18 0.01 -0.55 8.60 8.35 1zpuD1 GLU 202 HA -0.17 0.20 0.75 -0.75 4.29 4.31 1zpuD1 GLU 202 HB2 0.00 -0.03 0.12 -0.04 2.09 2.14 1zpuD1 GLU 202 HB3 -0.06 0.08 -0.03 -0.04 1.99 1.93 1zpuD1 GLU 202 HG2 -0.02 0.01 -0.06 -0.04 2.34 2.23 1zpuD1 GLU 202 HG3 0.02 -0.05 -0.08 -0.04 2.34 2.19 1zpuD1 VAL 203 H -0.46 0.62 0.25 -0.55 8.24 8.10 1zpuD1 VAL 203 HA -0.42 0.17 0.89 -0.75 4.13 4.01 1zpuD1 VAL 203 HB -0.78 0.02 -0.01 -0.04 2.12 1.30 1zpuD1 VAL 203 HG13 -2.07 0.02 -0.28 -0.04 0.97 -1.40 1zpuD1 VAL 203 HG23 -1.26 0.00 -0.31 -0.04 0.95 -0.66 1zpuD1 GLN 204 H 0.06 0.11 0.10 -0.55 8.47 8.19 1zpuD1 GLN 204 HA -0.08 0.21 0.84 -0.75 4.36 4.58 1zpuD1 GLN 204 HB2 0.02 -0.08 0.03 -0.04 2.15 2.08 1zpuD1 GLN 204 HB3 -0.01 0.12 -0.02 -0.04 2.02 2.07 1zpuD1 GLN 204 HG2 0.03 -0.04 -0.14 -0.04 2.40 2.20 1zpuD1 GLN 204 HG3 0.01 -0.01 -0.03 -0.04 2.39 2.31 1zpuD1 GLN 204 HE21 -0.01 -0.02 -0.05 -0.04 6.97 6.85 1zpuD1 GLN 204 HE22 -0.01 -0.02 -0.15 -0.04 7.69 7.47 1zpuD1 PRO 205 HA 0.09 0.09 0.31 -0.51 4.44 4.42 1zpuD1 PRO 205 HB2 0.06 0.03 -0.04 -0.04 2.28 2.29 1zpuD1 PRO 205 HB3 0.13 -0.00 -0.12 -0.04 2.02 1.99 1zpuD1 PRO 205 HG2 0.02 0.02 0.02 -0.04 2.03 2.05 1zpuD1 PRO 205 HG3 0.04 0.00 0.04 -0.04 2.03 2.08 1zpuD1 PRO 205 HD2 -0.00 0.06 0.19 -0.04 3.68 3.88 1zpuD1 PRO 205 HD3 0.01 0.18 0.16 -0.04 3.65 3.95 1zpuD1 ASP 206 H -0.01 0.41 -0.20 -0.55 8.40 8.06 1zpuD1 ASP 206 HA -0.23 0.17 0.27 -0.75 4.63 4.09 1zpuD1 ASP 206 HB2 0.03 -0.07 -0.11 -0.04 2.71 2.52 1zpuD1 ASP 206 HB3 0.03 0.09 -0.08 -0.04 2.70 2.70 1zpuD1 THR 207 H -0.17 0.11 0.01 -0.55 8.28 7.68 1zpuD1 THR 207 HA 0.02 0.14 0.87 -0.75 4.39 4.67 1zpuD1 THR 207 HB 0.02 -0.02 -0.04 -0.04 4.32 4.24 1zpuD1 THR 207 HG23 -0.36 -0.01 -0.10 -0.04 1.22 0.72 1zpuD1 THR 208 H 0.09 0.16 0.17 -0.55 8.28 8.16 1zpuD1 THR 208 HA 0.30 0.24 0.96 -0.75 4.39 5.14 1zpuD1 THR 208 HB 0.15 -0.17 0.20 -0.04 4.32 4.46 1zpuD1 THR 208 HG23 0.18 0.04 -0.08 -0.04 1.22 1.32 1zpuD1 TYR 209 H 0.37 0.89 0.39 -0.55 8.29 9.39 1zpuD1 TYR 209 HA 0.16 0.19 0.90 -0.75 4.56 5.05 1zpuD1 TYR 209 HB2 0.31 0.05 0.11 -0.04 3.06 3.50 1zpuD1 TYR 209 HB3 0.28 0.00 -0.20 -0.04 2.98 3.02 1zpuD1 TYR 209 HD2 0.18 0.07 -0.19 -0.04 7.15 7.17 1zpuD1 TYR 209 HE2 0.02 0.08 -0.06 -0.04 6.85 6.85 1zpuD1 LEU 210 H 0.03 0.79 0.41 -0.55 8.37 9.06 1zpuD1 LEU 210 HA -0.05 0.17 0.91 -0.75 4.35 4.62 1zpuD1 LEU 210 HB2 -0.86 0.02 0.04 -0.04 1.64 0.80 1zpuD1 LEU 210 HB3 -0.54 -0.06 0.21 -0.04 1.64 1.21 1zpuD1 LEU 210 HG -0.30 -0.02 -0.25 -0.04 1.64 1.02 1zpuD1 LEU 210 HD13 -0.13 0.01 -0.18 -0.04 0.93 0.59 1zpuD1 LEU 210 HD23 -0.89 -0.00 -0.11 -0.04 0.89 -0.16 1zpuD1 LEU 211 H -0.03 0.93 0.30 -0.55 8.37 9.03 1zpuD1 LEU 211 HA -0.18 0.17 0.73 -0.75 4.35 4.32 1zpuD1 LEU 211 HB2 -0.01 0.03 -0.10 -0.04 1.64 1.51 1zpuD1 LEU 211 HB3 -0.07 -0.05 0.08 -0.04 1.64 1.55 1zpuD1 LEU 211 HG -0.57 0.00 -0.21 -0.04 1.64 0.82 1zpuD1 LEU 211 HD13 -0.07 -0.01 -0.19 -0.04 0.93 0.61 1zpuD1 LEU 211 HD23 -0.39 -0.01 -0.39 -0.04 0.89 0.07 1zpuD1 ARG 212 H -0.20 0.71 0.37 -0.55 8.46 8.78 1zpuD1 ARG 212 HA -0.16 0.08 0.88 -0.75 4.34 4.39 1zpuD1 ARG 212 HB2 -0.18 -0.07 0.21 -0.04 1.90 1.81 1zpuD1 ARG 212 HB3 -0.17 -0.00 -0.04 -0.04 1.80 1.55 1zpuD1 ARG 212 HG2 -0.18 -0.05 -0.11 -0.04 1.67 1.29 1zpuD1 ARG 212 HG3 -0.19 0.09 -0.08 -0.04 1.67 1.45 1zpuD1 ARG 212 HD2 -0.14 -0.03 -0.15 -0.04 3.22 2.86 1zpuD1 ARG 212 HD3 -0.12 -0.03 -0.12 -0.04 3.22 2.90 1zpuD1 ILE 213 H -0.18 0.81 0.39 -0.55 8.25 8.72 1zpuD1 ILE 213 HA -0.38 0.14 0.95 -0.75 4.18 4.14 1zpuD1 ILE 213 HB -0.29 0.00 0.18 -0.04 1.89 1.74 1zpuD1 ILE 213 HG12 -0.67 -0.03 -0.17 -0.04 1.49 0.58 1zpuD1 ILE 213 HG13 -0.30 -0.03 -0.32 -0.04 1.21 0.52 1zpuD1 ILE 213 HG23 -0.75 -0.02 -0.14 -0.04 0.93 -0.02 1zpuD1 ILE 213 HD13 -0.29 -0.01 -0.13 -0.04 0.88 0.41 1zpuD1 VAL 214 H -0.35 0.67 0.39 -0.55 8.24 8.40 1zpuD1 VAL 214 HA -0.35 0.24 0.97 -0.75 4.13 4.23 1zpuD1 VAL 214 HB -0.40 -0.07 0.08 -0.04 2.12 1.69 1zpuD1 VAL 214 HG13 -0.73 0.01 -0.33 -0.04 0.97 -0.12 1zpuD1 VAL 214 HG23 -0.25 0.02 -0.31 -0.04 0.95 0.36 1zpuD1 ASN 215 H -0.41 0.57 0.12 -0.55 8.53 8.26 1zpuD1 ASN 215 HA -0.37 0.20 0.94 -0.75 4.76 4.77 1zpuD1 ASN 215 HB2 -0.30 -0.01 -0.07 -0.04 2.88 2.46 1zpuD1 ASN 215 HB3 -0.34 0.18 0.13 -0.04 2.79 2.73 1zpuD1 ASN 215 HD21 -0.25 0.20 -0.06 -0.04 7.03 6.87 1zpuD1 ASN 215 HD22 -0.29 0.31 -0.24 -0.04 7.74 7.48 1zpuD1 VAL 216 H -0.48 0.52 0.07 -0.55 8.24 7.81 1zpuD1 VAL 216 HA -1.51 0.13 0.66 -0.75 4.13 2.66 1zpuD1 VAL 216 HB -0.37 0.01 0.10 -0.04 2.12 1.82 1zpuD1 VAL 216 HG13 -0.99 -0.01 -0.17 -0.04 0.97 -0.24 1zpuD1 VAL 216 HG23 -0.27 0.00 -0.13 -0.04 0.95 0.52 1zpuD1 GLY 217 H -0.27 0.02 -0.58 -0.55 8.43 7.06 1zpuD1 GLY 217 HA2 0.06 0.09 0.56 -0.51 4.01 4.21 1zpuD1 GLY 217 HA3 -0.04 -0.07 0.29 -0.51 4.01 3.68 1zpuD1 GLY 218 H 0.08 0.02 0.22 -0.55 8.43 8.21 1zpuD1 GLY 218 HA2 -0.02 0.34 0.84 -0.51 4.01 4.65 1zpuD1 GLY 218 HA3 -0.31 -0.01 0.37 -0.51 4.01 3.55 1zpuD1 PHE 219 H 0.14 -0.08 -0.00 -0.55 8.34 7.84 1zpuD1 PHE 219 HA -0.05 0.16 0.98 -0.75 4.62 4.96 1zpuD1 PHE 219 HB2 0.19 0.01 -0.15 -0.04 3.15 3.16 1zpuD1 PHE 219 HB3 0.23 -0.10 0.13 -0.04 3.06 3.28 1zpuD1 PHE 219 HD2 0.19 -0.03 0.03 -0.04 7.28 7.43 1zpuD1 PHE 219 HE2 0.07 0.04 -0.06 -0.04 7.38 7.39 1zpuD1 PHE 219 HZ 0.08 0.34 -0.03 -0.04 7.32 7.67 1zpuD1 VAL 220 H -0.02 -0.01 0.14 -0.55 8.24 7.80 1zpuD1 VAL 220 HA -0.53 0.11 0.16 -0.75 4.13 3.12 1zpuD1 VAL 220 HB -0.30 0.00 0.07 -0.04 2.12 1.85 1zpuD1 VAL 220 HG13 -0.24 -0.01 -0.05 -0.04 0.97 0.63 1zpuD1 VAL 220 HG23 0.03 0.08 0.02 -0.04 0.95 1.04 1zpuD1 SER 221 H -0.24 0.11 0.21 -0.55 8.46 7.99 1zpuD1 SER 221 HA -0.35 0.15 0.76 -0.75 4.49 4.30 1zpuD1 SER 221 HB2 -0.30 -0.06 0.04 -0.04 3.95 3.60 1zpuD1 SER 221 HB3 -1.06 0.05 -0.13 -0.04 3.93 2.74 1zpuD1 GLN 222 H -0.49 0.69 0.26 -0.55 8.47 8.39 1zpuD1 GLN 222 HA -0.20 0.29 1.04 -0.75 4.36 4.74 1zpuD1 GLN 222 HB2 -0.22 -0.03 -0.01 -0.04 2.15 1.85 1zpuD1 GLN 222 HB3 -0.12 0.05 -0.02 -0.04 2.02 1.89 1zpuD1 GLN 222 HG2 -0.30 0.05 -0.24 -0.04 2.40 1.86 1zpuD1 GLN 222 HG3 -0.27 0.03 -0.45 -0.04 2.39 1.66 1zpuD1 GLN 222 HE21 -0.20 0.01 -0.12 -0.04 6.97 6.61 1zpuD1 GLN 222 HE22 -0.23 -0.03 -0.29 -0.04 7.69 7.10 1zpuD1 TYR 223 H 0.20 0.52 0.25 -0.55 8.29 8.71 1zpuD1 TYR 223 HA 0.10 0.33 1.06 -0.75 4.56 5.29 1zpuD1 TYR 223 HB2 0.36 -0.06 0.08 -0.04 3.06 3.41 1zpuD1 TYR 223 HB3 0.31 0.01 0.05 -0.04 2.98 3.31 1zpuD1 TYR 223 HD2 0.07 0.06 -0.12 -0.04 7.15 7.12 1zpuD1 TYR 223 HE2 -0.16 0.03 0.03 -0.04 6.85 6.71 1zpuD1 PHE 224 H 0.38 0.52 0.35 -0.55 8.34 9.04 1zpuD1 PHE 224 HA -0.04 0.36 1.11 -0.75 4.62 5.30 1zpuD1 PHE 224 HB2 -0.10 -0.01 -0.19 -0.04 3.15 2.81 1zpuD1 PHE 224 HB3 -0.04 -0.09 0.05 -0.04 3.06 2.94 1zpuD1 PHE 224 HD2 -0.09 -0.04 -0.19 -0.04 7.28 6.91 1zpuD1 PHE 224 HE2 -0.13 -0.02 -0.21 -0.04 7.38 6.98 1zpuD1 PHE 224 HZ -0.17 -0.01 -0.19 -0.04 7.32 6.91 1zpuD1 TRP 225 H -0.93 0.68 0.36 -0.55 7.97 7.54 1zpuD1 TRP 225 HA -0.17 0.09 0.47 -0.75 4.62 4.25 1zpuD1 TRP 225 HB2 -0.04 0.26 0.26 -0.04 3.23 3.67 1zpuD1 TRP 225 HB3 -0.02 -0.03 -0.00 -0.04 3.23 3.13 1zpuD1 TRP 225 HD1 -0.03 0.02 -0.44 -0.04 7.22 6.73 1zpuD1 TRP 225 HE1 -0.03 0.01 -0.18 -0.04 10.20 9.97 1zpuD1 TRP 225 HE3 0.01 -0.10 -0.47 -0.04 7.59 6.99 1zpuD1 TRP 225 HZ2 -0.02 0.24 -0.06 -0.04 7.44 7.55 1zpuD1 TRP 225 HZ3 0.03 -0.03 -0.23 -0.04 7.13 6.86 1zpuD1 TRP 225 HH2 -0.02 -0.01 -0.14 -0.04 7.19 6.98 1zpuD1 ILE 226 H 0.17 0.36 0.18 -0.55 8.25 8.41 1zpuD1 ILE 226 HA -0.16 0.19 1.09 -0.75 4.18 4.54 1zpuD1 ILE 226 HB 0.11 0.09 0.08 -0.04 1.89 2.13 1zpuD1 ILE 226 HG12 -0.05 -0.01 -0.13 -0.04 1.49 1.27 1zpuD1 ILE 226 HG13 -0.06 -0.13 -0.32 -0.04 1.21 0.65 1zpuD1 ILE 226 HG23 -0.10 0.04 -0.17 -0.04 0.93 0.67 1zpuD1 ILE 226 HD13 0.23 0.01 -0.16 -0.04 0.88 0.93 1zpuD1 GLU 227 H 0.07 0.59 0.26 -0.55 8.60 8.98 1zpuD1 GLU 227 HA 0.29 -0.03 0.47 -0.75 4.29 4.27 1zpuD1 GLU 227 HB2 0.20 0.01 0.21 -0.04 2.09 2.47 1zpuD1 GLU 227 HB3 0.27 -0.09 0.27 -0.04 1.99 2.40 1zpuD1 GLU 227 HG2 0.49 0.04 -0.24 -0.04 2.34 2.59 1zpuD1 GLU 227 HG3 0.23 -0.01 0.04 -0.04 2.34 2.56 1zpuD1 ASP 228 H 0.16 0.10 0.21 -0.55 8.40 8.33 1zpuD1 ASP 228 HA 0.02 -0.01 0.34 -0.75 4.63 4.22 1zpuD1 ASP 228 HB2 0.12 0.04 -0.33 -0.04 2.71 2.51 1zpuD1 ASP 228 HB3 -0.21 -0.00 0.20 -0.04 2.70 2.64 1zpuD1 HIS 229 H 0.19 0.50 -0.39 -0.55 8.41 8.16 1zpuD1 HIS 229 HA -0.04 0.09 0.90 -0.75 4.63 4.83 1zpuD1 HIS 229 HB2 0.02 -0.05 -0.05 -0.04 3.26 3.15 1zpuD1 HIS 229 HB3 0.03 0.05 -0.02 -0.04 3.20 3.22 1zpuD1 HIS 229 HD2 -0.03 0.06 -0.05 -0.04 6.97 6.90 1zpuD1 HIS 229 HE1 -2.45 -0.06 -0.09 -0.04 7.75 5.10 1zpuD1 GLU 230 H 0.05 0.10 0.12 -0.55 8.60 8.33 1zpuD1 GLU 230 HA 0.10 0.17 0.74 -0.75 4.29 4.54 1zpuD1 GLU 230 HB2 0.06 -0.03 0.06 -0.04 2.09 2.14 1zpuD1 GLU 230 HB3 0.06 0.02 0.05 -0.04 1.99 2.08 1zpuD1 GLU 230 HG2 0.04 0.01 -0.06 -0.04 2.34 2.29 1zpuD1 GLU 230 HG3 0.02 -0.04 -0.03 -0.04 2.34 2.25 1zpuD1 MET 231 H 0.11 0.66 0.38 -0.55 8.47 9.07 1zpuD1 MET 231 HA 0.13 0.28 0.93 -0.75 4.52 5.11 1zpuD1 MET 231 HB2 0.14 -0.05 0.03 -0.04 2.15 2.23 1zpuD1 MET 231 HB3 0.13 -0.03 -0.11 -0.04 2.03 1.98 1zpuD1 MET 231 HG2 0.19 0.05 -0.19 -0.04 2.63 2.64 1zpuD1 MET 231 HG3 0.18 0.08 -0.29 -0.04 2.56 2.49 1zpuD1 MET 231 HE3 0.24 0.05 -0.20 -0.04 2.10 2.15 1zpuD1 THR 232 H 0.09 0.66 0.26 -0.55 8.28 8.75 1zpuD1 THR 232 HA 0.06 0.23 0.92 -0.75 4.39 4.85 1zpuD1 THR 232 HB 0.02 -0.06 0.16 -0.04 4.32 4.39 1zpuD1 THR 232 HG23 -0.04 0.01 -0.16 -0.04 1.22 0.98 1zpuD1 VAL 233 H 0.08 0.81 0.31 -0.55 8.24 8.89 1zpuD1 VAL 233 HA 0.12 0.09 0.58 -0.75 4.13 4.16 1zpuD1 VAL 233 HB 0.13 0.03 0.22 -0.04 2.12 2.47 1zpuD1 VAL 233 HG13 0.17 0.00 -0.09 -0.04 0.97 1.02 1zpuD1 VAL 233 HG23 0.19 0.01 -0.01 -0.04 0.95 1.10 1zpuD1 VAL 234 H 0.12 0.58 0.47 -0.55 8.24 8.86 1zpuD1 VAL 234 HA 0.19 0.27 0.81 -0.75 4.13 4.65 1zpuD1 VAL 234 HB 0.52 -0.02 0.07 -0.04 2.12 2.64 1zpuD1 VAL 234 HG13 -0.03 0.03 -0.25 -0.04 0.97 0.68 1zpuD1 VAL 234 HG23 0.24 0.00 -0.21 -0.04 0.95 0.95 1zpuD1 GLU 235 H 0.09 0.27 0.31 -0.55 8.60 8.73 1zpuD1 GLU 235 HA 0.05 0.28 0.66 -0.75 4.29 4.53 1zpuD1 GLU 235 HB2 0.15 0.10 -0.26 -0.04 2.09 2.04 1zpuD1 GLU 235 HB3 -0.00 -0.15 -0.04 -0.04 1.99 1.76 1zpuD1 GLU 235 HG2 -0.06 0.12 -0.36 -0.04 2.34 1.99 1zpuD1 GLU 235 HG3 0.02 0.07 -0.45 -0.04 2.34 1.95 1zpuD1 ILE 236 H -0.06 0.76 0.26 -0.55 8.25 8.66 1zpuD1 ILE 236 HA -0.28 0.30 0.82 -0.75 4.18 4.27 1zpuD1 ILE 236 HB -0.35 -0.02 0.19 -0.04 1.89 1.67 1zpuD1 ILE 236 HG12 -0.08 -0.05 0.04 -0.04 1.49 1.36 1zpuD1 ILE 236 HG13 -0.12 0.09 0.23 -0.04 1.21 1.37 1zpuD1 ILE 236 HG23 -0.50 -0.02 0.05 -0.04 0.93 0.42 1zpuD1 ILE 236 HD13 -0.10 -0.02 0.02 -0.04 0.88 0.74 1zpuD1 ASP 237 H -0.24 0.40 0.32 -0.55 8.40 8.33 1zpuD1 ASP 237 HA -0.19 0.09 0.48 -0.75 4.63 4.25 1zpuD1 ASP 237 HB2 -0.13 0.15 0.07 -0.04 2.71 2.75 1zpuD1 ASP 237 HB3 -0.06 0.04 0.34 -0.04 2.70 2.98 1zpuD1 GLY 238 H -0.27 -0.03 -0.18 -0.55 8.43 7.40 1zpuD1 GLY 238 HA2 -0.28 -0.16 0.42 -0.51 4.01 3.48 1zpuD1 GLY 238 HA3 -0.26 0.14 0.52 -0.51 4.01 3.90 1zpuD1 ILE 239 H -0.08 0.72 -0.35 -0.55 8.25 7.99 1zpuD1 ILE 239 HA 0.03 0.10 0.88 -0.75 4.18 4.44 1zpuD1 ILE 239 HB -0.05 0.14 0.25 -0.04 1.89 2.20 1zpuD1 ILE 239 HG12 -0.02 0.08 -0.06 -0.04 1.49 1.45 1zpuD1 ILE 239 HG13 -0.02 -0.02 -0.12 -0.04 1.21 1.01 1zpuD1 ILE 239 HG23 0.01 -0.02 -0.06 -0.04 0.93 0.82 1zpuD1 ILE 239 HD13 0.09 0.00 -0.08 -0.04 0.88 0.86 1zpuD1 THR 240 H 0.06 0.18 0.19 -0.55 8.28 8.16 1zpuD1 THR 240 HA 0.10 0.11 0.66 -0.75 4.39 4.50 1zpuD1 THR 240 HB 0.01 -0.10 0.11 -0.04 4.32 4.30 1zpuD1 THR 240 HG23 -0.19 0.04 0.11 -0.04 1.22 1.14 1zpuD1 THR 241 H 0.14 0.72 0.21 -0.55 8.28 8.79 1zpuD1 THR 241 HA 0.11 0.13 0.77 -0.75 4.39 4.65 1zpuD1 THR 241 HB 0.07 -0.07 -0.28 -0.04 4.32 3.99 1zpuD1 THR 241 HG23 0.12 0.01 -0.49 -0.04 1.22 0.82 1zpuD1 GLU 242 H 0.12 0.74 0.22 -0.55 8.60 9.14 1zpuD1 GLU 242 HA 0.31 0.01 0.72 -0.75 4.29 4.58 1zpuD1 GLU 242 HB2 0.08 -0.02 0.13 -0.04 2.09 2.24 1zpuD1 GLU 242 HB3 0.09 -0.02 0.04 -0.04 1.99 2.06 1zpuD1 GLU 242 HG2 0.07 0.12 -0.07 -0.04 2.34 2.42 1zpuD1 GLU 242 HG3 0.01 -0.01 0.01 -0.04 2.34 2.30 1zpuD1 LYS 243 H 0.07 0.05 0.14 -0.55 8.42 8.13 1zpuD1 LYS 243 HA -0.05 0.23 0.32 -0.75 4.32 4.07 1zpuD1 LYS 243 HB2 -0.06 -0.03 0.13 -0.04 1.87 1.87 1zpuD1 LYS 243 HB3 -0.11 -0.05 -0.03 -0.04 1.79 1.56 1zpuD1 LYS 243 HG2 -0.77 0.06 0.04 -0.04 1.46 0.75 1zpuD1 LYS 243 HG3 -0.31 -0.00 0.12 -0.04 1.46 1.22 1zpuD1 LYS 243 HD2 -0.16 -0.01 0.01 -0.04 1.69 1.49 1zpuD1 LYS 243 HD3 -0.25 -0.03 -0.02 -0.04 1.68 1.35 1zpuD1 LYS 243 HE2 -1.19 0.02 0.00 -0.04 2.99 1.78 1zpuD1 LYS 243 HE3 -0.24 0.01 0.01 -0.04 2.99 2.74 1zpuD1 ASN 244 H 0.04 0.37 0.28 -0.55 8.53 8.67 1zpuD1 ASN 244 HA 0.04 0.12 0.79 -0.75 4.76 4.95 1zpuD1 ASN 244 HB2 0.08 0.16 -0.03 -0.04 2.88 3.04 1zpuD1 ASN 244 HB3 0.10 -0.11 0.14 -0.04 2.79 2.88 1zpuD1 ASN 244 HD21 0.09 -0.02 -0.04 -0.04 7.03 7.02 1zpuD1 ASN 244 HD22 0.10 0.03 -0.07 -0.04 7.74 7.77 1zpuD1 VAL 245 H 0.04 0.18 0.13 -0.55 8.24 8.03 1zpuD1 VAL 245 HA 0.05 0.28 0.79 -0.75 4.13 4.50 1zpuD1 VAL 245 HB 0.03 -0.00 0.15 -0.04 2.12 2.25 1zpuD1 VAL 245 HG13 0.04 -0.01 -0.13 -0.04 0.97 0.82 1zpuD1 VAL 245 HG23 0.02 -0.00 -0.07 -0.04 0.95 0.85 1zpuD1 THR 246 H 0.08 0.71 0.48 -0.55 8.28 9.01 1zpuD1 THR 246 HA 0.06 0.19 0.75 -0.75 4.39 4.63 1zpuD1 THR 246 HB 0.11 -0.22 0.06 -0.04 4.32 4.23 1zpuD1 THR 246 HG23 0.09 0.02 0.13 -0.04 1.22 1.42 1zpuD1 ASP 247 H 0.05 0.18 0.23 -0.55 8.40 8.31 1zpuD1 ASP 247 HA 0.09 0.22 0.96 -0.75 4.63 5.14 1zpuD1 ASP 247 HB2 -0.01 0.02 0.08 -0.04 2.71 2.75 1zpuD1 ASP 247 HB3 -0.01 0.00 0.09 -0.04 2.70 2.75 1zpuD1 MET 248 H 0.11 0.09 0.14 -0.55 8.47 8.27 1zpuD1 MET 248 HA 0.25 0.34 0.97 -0.75 4.52 5.32 1zpuD1 MET 248 HB2 -0.04 -0.01 -0.35 -0.04 2.15 1.71 1zpuD1 MET 248 HB3 0.15 -0.09 -0.12 -0.04 2.03 1.93 1zpuD1 MET 248 HG2 0.33 0.07 -0.09 -0.04 2.63 2.90 1zpuD1 MET 248 HG3 0.25 0.08 -0.09 -0.04 2.56 2.76 1zpuD1 MET 248 HE3 -0.95 0.06 -0.08 -0.04 2.10 1.09 1zpuD1 LEU 249 H 0.27 0.67 0.37 -0.55 8.37 9.14 1zpuD1 LEU 249 HA 0.08 0.13 1.03 -0.75 4.35 4.83 1zpuD1 LEU 249 HB2 0.02 0.01 0.09 -0.04 1.64 1.71 1zpuD1 LEU 249 HB3 -0.45 0.04 -0.05 -0.04 1.64 1.14 1zpuD1 LEU 249 HG 0.08 -0.02 -0.20 -0.04 1.64 1.46 1zpuD1 LEU 249 HD13 -0.22 0.00 -0.10 -0.04 0.93 0.58 1zpuD1 LEU 249 HD23 -0.12 0.03 -0.03 -0.04 0.89 0.73 1zpuD1 TYR 250 H 0.07 0.28 0.14 -0.55 8.29 8.23 1zpuD1 TYR 250 HA -0.37 0.24 0.87 -0.75 4.56 4.54 1zpuD1 TYR 250 HB2 -1.23 -0.01 -0.02 -0.04 3.06 1.75 1zpuD1 TYR 250 HB3 -0.35 0.04 0.13 -0.04 2.98 2.76 1zpuD1 TYR 250 HD2 -0.94 0.01 -0.13 -0.04 7.15 6.05 1zpuD1 TYR 250 HE2 -0.98 -0.02 -0.15 -0.04 6.85 5.66 1zpuD1 ILE 251 H -0.50 0.79 0.18 -0.55 8.25 8.16 1zpuD1 ILE 251 HA -0.09 0.13 0.89 -0.75 4.18 4.36 1zpuD1 ILE 251 HB -0.27 -0.02 0.07 -0.04 1.89 1.62 1zpuD1 ILE 251 HG12 -0.42 0.03 -0.21 -0.04 1.49 0.85 1zpuD1 ILE 251 HG13 -0.32 -0.14 -0.42 -0.04 1.21 0.29 1zpuD1 ILE 251 HG23 -0.10 0.04 -0.16 -0.04 0.93 0.67 1zpuD1 ILE 251 HD13 -0.28 0.00 -0.16 -0.04 0.88 0.41 1zpuD1 THR 252 H -0.11 0.15 0.08 -0.55 8.28 7.85 1zpuD1 THR 252 HA -0.36 0.01 0.59 -0.75 4.39 3.87 1zpuD1 THR 252 HB -0.04 0.01 0.05 -0.04 4.32 4.30 1zpuD1 THR 252 HG23 0.03 -0.01 -0.08 -0.04 1.22 1.12 1zpuD1 VAL 253 H -0.12 0.11 -0.04 -0.55 8.24 7.64 1zpuD1 VAL 253 HA -0.24 0.04 0.36 -0.75 4.13 3.53 1zpuD1 VAL 253 HB -0.01 0.31 -0.14 -0.04 2.12 2.24 1zpuD1 VAL 253 HG13 -0.05 -0.08 -0.50 -0.04 0.97 0.30 1zpuD1 VAL 253 HG23 0.06 0.01 -0.28 -0.04 0.95 0.70 1zpuD1 ALA 254 H -0.51 0.82 0.32 -0.55 8.40 8.49 1zpuD1 ALA 254 HA -0.53 0.01 0.30 -0.75 4.34 3.38 1zpuD1 ALA 254 HB3 -0.77 0.06 -0.09 -0.04 1.41 0.56 1zpuD1 GLN 255 H -0.23 0.32 -0.63 -0.55 8.47 7.39 1zpuD1 GLN 255 HA -0.16 0.22 1.06 -0.75 4.36 4.74 1zpuD1 GLN 255 HB2 -0.12 -0.06 0.15 -0.04 2.15 2.09 1zpuD1 GLN 255 HB3 -0.03 0.05 0.00 -0.04 2.02 2.01 1zpuD1 GLN 255 HG2 -0.04 0.18 -0.04 -0.04 2.40 2.46 1zpuD1 GLN 255 HG3 0.11 -0.05 -0.04 -0.04 2.39 2.36 1zpuD1 GLN 255 HE21 0.37 0.02 0.08 -0.04 6.97 7.40 1zpuD1 GLN 255 HE22 0.40 0.03 0.17 -0.04 7.69 8.24 1zpuD1 ARG 256 H -0.21 0.12 0.26 -0.55 8.46 8.08 1zpuD1 ARG 256 HA -0.20 0.31 1.03 -0.75 4.34 4.72 1zpuD1 ARG 256 HB2 -0.22 -0.17 0.18 -0.04 1.90 1.64 1zpuD1 ARG 256 HB3 -0.20 -0.00 -0.11 -0.04 1.80 1.45 1zpuD1 ARG 256 HG2 -0.19 0.00 -0.31 -0.04 1.67 1.13 1zpuD1 ARG 256 HG3 -0.32 0.02 -0.23 -0.04 1.67 1.10 1zpuD1 ARG 256 HD2 -0.17 0.03 -0.28 -0.04 3.22 2.76 1zpuD1 ARG 256 HD3 -0.21 -0.14 -0.29 -0.04 3.22 2.53 1zpuD1 TYR 257 H 0.02 0.62 0.29 -0.55 8.29 8.68 1zpuD1 TYR 257 HA -0.07 0.28 1.04 -0.75 4.56 5.07 1zpuD1 TYR 257 HB2 -0.12 -0.04 0.15 -0.04 3.06 3.02 1zpuD1 TYR 257 HB3 -0.04 0.02 0.02 -0.04 2.98 2.94 1zpuD1 TYR 257 HD2 -0.04 -0.01 -0.10 -0.04 7.15 6.96 1zpuD1 TYR 257 HE2 0.04 -0.03 0.00 -0.04 6.85 6.83 1zpuD1 THR 258 H -0.02 0.66 0.28 -0.55 8.28 8.66 1zpuD1 THR 258 HA -0.07 0.21 1.05 -0.75 4.39 4.82 1zpuD1 THR 258 HB -0.01 -0.06 0.07 -0.04 4.32 4.28 1zpuD1 THR 258 HG23 -0.11 0.01 -0.25 -0.04 1.22 0.83 1zpuD1 VAL 259 H -0.03 0.67 0.29 -0.55 8.24 8.62 1zpuD1 VAL 259 HA 0.08 0.23 0.95 -0.75 4.13 4.63 1zpuD1 VAL 259 HB 0.02 0.07 -0.06 -0.04 2.12 2.11 1zpuD1 VAL 259 HG13 0.11 -0.02 -0.28 -0.04 0.97 0.73 1zpuD1 VAL 259 HG23 0.11 -0.02 -0.39 -0.04 0.95 0.60 1zpuD1 LEU 260 H 0.08 0.76 0.36 -0.55 8.37 9.03 1zpuD1 LEU 260 HA 0.12 0.29 1.01 -0.75 4.35 5.02 1zpuD1 LEU 260 HB2 0.06 -0.01 0.20 -0.04 1.64 1.85 1zpuD1 LEU 260 HB3 0.11 -0.02 -0.03 -0.04 1.64 1.67 1zpuD1 LEU 260 HG 0.15 -0.05 -0.08 -0.04 1.64 1.62 1zpuD1 LEU 260 HD13 0.02 -0.01 -0.05 -0.04 0.93 0.86 1zpuD1 LEU 260 HD23 0.21 0.03 -0.13 -0.04 0.89 0.96 1zpuD1 VAL 261 H 0.23 0.63 0.33 -0.55 8.24 8.88 1zpuD1 VAL 261 HA 0.20 0.22 0.89 -0.75 4.13 4.69 1zpuD1 VAL 261 HB 0.36 -0.05 0.07 -0.04 2.12 2.46 1zpuD1 VAL 261 HG13 0.24 0.02 -0.21 -0.04 0.97 0.98 1zpuD1 VAL 261 HG23 0.21 0.02 -0.23 -0.04 0.95 0.91 1zpuD1 HIS 262 H 0.25 0.23 0.12 -0.55 8.41 8.47 1zpuD1 HIS 262 HA 0.17 0.28 1.07 -0.75 4.63 5.39 1zpuD1 HIS 262 HB2 0.09 -0.04 -0.02 -0.04 3.26 3.25 1zpuD1 HIS 262 HB3 0.08 -0.02 0.10 -0.04 3.20 3.31 1zpuD1 HIS 262 HD2 0.04 -0.06 -0.12 -0.04 6.97 6.78 1zpuD1 HIS 262 HE1 0.04 0.06 -0.32 -0.04 7.75 7.49 1zpuD1 THR 263 H -0.11 0.62 0.30 -0.55 8.28 8.55 1zpuD1 THR 263 HA 0.18 0.09 0.54 -0.75 4.39 4.45 1zpuD1 THR 263 HB 0.07 -0.01 0.05 -0.04 4.32 4.38 1zpuD1 THR 263 HG23 -0.08 0.04 -0.02 -0.04 1.22 1.12 1zpuD1 LYS 264 H 0.26 0.13 0.16 -0.55 8.42 8.42 1zpuD1 LYS 264 HA -0.02 0.17 0.56 -0.75 4.32 4.28 1zpuD1 LYS 264 HB2 -0.06 -0.18 0.15 -0.04 1.87 1.74 1zpuD1 LYS 264 HB3 -0.11 0.06 0.16 -0.04 1.79 1.87 1zpuD1 LYS 264 HG2 -0.05 -0.03 0.17 -0.04 1.46 1.51 1zpuD1 LYS 264 HG3 -0.34 0.06 0.07 -0.04 1.46 1.21 1zpuD1 LYS 264 HD2 -0.72 0.03 0.02 -0.04 1.69 0.98 1zpuD1 LYS 264 HD3 -0.22 -0.07 0.06 -0.04 1.68 1.42 1zpuD1 LYS 264 HE2 -0.41 -0.06 0.08 -0.04 2.99 2.56 1zpuD1 LYS 264 HE3 -1.52 0.10 0.07 -0.04 2.99 1.60 1zpuD1 ASN 265 H 0.01 0.13 0.19 -0.55 8.53 8.32 1zpuD1 ASN 265 HA 0.04 0.13 0.49 -0.75 4.76 4.67 1zpuD1 ASN 265 HB2 0.02 -0.03 0.13 -0.04 2.88 2.95 1zpuD1 ASN 265 HB3 0.03 0.03 0.03 -0.04 2.79 2.83 1zpuD1 ASN 265 HD21 0.04 0.03 0.02 -0.04 7.03 7.08 1zpuD1 ASN 265 HD22 0.02 -0.01 0.03 -0.04 7.74 7.74 1zpuD1 ASP 266 H -0.00 0.02 -0.08 -0.55 8.40 7.79 1zpuD1 ASP 266 HA 0.02 0.16 0.67 -0.75 4.63 4.73 1zpuD1 ASP 266 HB2 -0.03 0.02 0.14 -0.04 2.71 2.80 1zpuD1 ASP 266 HB3 -0.02 -0.11 0.05 -0.04 2.70 2.58 1zpuD1 THR 267 H 0.04 0.21 0.14 -0.55 8.28 8.13 1zpuD1 THR 267 HA 0.21 0.19 0.62 -0.75 4.39 4.66 1zpuD1 THR 267 HB 0.04 -0.04 0.09 -0.04 4.32 4.38 1zpuD1 THR 267 HG23 0.07 0.00 0.06 -0.04 1.22 1.31 1zpuD1 ASP 268 H -0.02 0.01 -0.62 -0.55 8.40 7.22 1zpuD1 ASP 268 HA -0.02 0.14 0.45 -0.75 4.63 4.45 1zpuD1 ASP 268 HB2 -0.02 0.03 0.02 -0.04 2.71 2.70 1zpuD1 ASP 268 HB3 -0.02 -0.10 0.04 -0.04 2.70 2.58 1zpuD1 LYS 269 H -0.13 0.14 -0.04 -0.55 8.42 7.83 1zpuD1 LYS 269 HA -0.17 0.21 0.97 -0.75 4.32 4.57 1zpuD1 LYS 269 HB2 -0.20 -0.11 -0.05 -0.04 1.87 1.46 1zpuD1 LYS 269 HB3 -0.67 0.08 -0.11 -0.04 1.79 1.05 1zpuD1 LYS 269 HG2 -0.17 0.03 0.01 -0.04 1.46 1.29 1zpuD1 LYS 269 HG3 -0.20 -0.03 -0.02 -0.04 1.46 1.16 1zpuD1 LYS 269 HD2 -0.43 0.14 0.17 -0.04 1.69 1.53 1zpuD1 LYS 269 HD3 -0.21 -0.03 0.08 -0.04 1.68 1.48 1zpuD1 LYS 269 HE2 -0.24 -0.00 0.05 -0.04 2.99 2.76 1zpuD1 LYS 269 HE3 -0.19 -0.07 0.01 -0.04 2.99 2.70 1zpuD1 ASN 270 H -0.25 0.20 0.18 -0.55 8.53 8.11 1zpuD1 ASN 270 HA 0.00 0.11 1.03 -0.75 4.76 5.15 1zpuD1 ASN 270 HB2 -0.12 0.21 0.10 -0.04 2.88 3.03 1zpuD1 ASN 270 HB3 -0.02 0.06 0.06 -0.04 2.79 2.85 1zpuD1 ASN 270 HD21 -0.05 0.32 -0.14 -0.04 7.03 7.12 1zpuD1 ASN 270 HD22 -0.09 0.31 -0.42 -0.04 7.74 7.51 1zpuD1 PHE 271 H 0.19 0.75 0.37 -0.55 8.34 9.11 1zpuD1 PHE 271 HA 0.03 0.15 1.00 -0.75 4.62 5.05 1zpuD1 PHE 271 HB2 0.01 -0.02 0.04 -0.04 3.15 3.13 1zpuD1 PHE 271 HB3 0.05 0.08 0.01 -0.04 3.06 3.16 1zpuD1 PHE 271 HD2 0.04 -0.03 -0.12 -0.04 7.28 7.13 1zpuD1 PHE 271 HE2 -0.30 -0.02 -0.09 -0.04 7.38 6.93 1zpuD1 PHE 271 HZ -0.14 -0.07 -0.06 -0.04 7.32 7.01 1zpuD1 ALA 272 H 0.16 0.11 0.21 -0.55 8.40 8.33 1zpuD1 ALA 272 HA 0.06 0.30 0.70 -0.75 4.34 4.65 1zpuD1 ALA 272 HB3 -0.02 0.03 0.07 -0.04 1.41 1.45 1zpuD1 ILE 273 H -0.07 0.58 0.15 -0.55 8.25 8.36 1zpuD1 ILE 273 HA -0.28 0.15 0.91 -0.75 4.18 4.21 1zpuD1 ILE 273 HB -0.12 -0.11 -0.09 -0.04 1.89 1.53 1zpuD1 ILE 273 HG12 0.11 0.03 -0.11 -0.04 1.49 1.47 1zpuD1 ILE 273 HG13 0.08 -0.03 -0.23 -0.04 1.21 0.99 1zpuD1 ILE 273 HG23 -0.18 0.00 -0.23 -0.04 0.93 0.48 1zpuD1 ILE 273 HD13 0.29 0.00 -0.28 -0.04 0.88 0.86 1zpuD1 MET 274 H -0.87 0.78 0.34 -0.55 8.47 8.18 1zpuD1 MET 274 HA -0.56 0.27 0.99 -0.75 4.52 4.47 1zpuD1 MET 274 HB2 -0.93 -0.07 -0.10 -0.04 2.15 1.01 1zpuD1 MET 274 HB3 -2.73 -0.04 0.05 -0.04 2.03 -0.73 1zpuD1 MET 274 HG2 -0.81 0.04 -0.09 -0.04 2.63 1.74 1zpuD1 MET 274 HG3 -0.95 0.04 -0.16 -0.04 2.56 1.45 1zpuD1 MET 274 HE3 -0.20 0.02 -0.05 -0.04 2.10 1.82 1zpuD1 GLN 275 H -0.38 0.60 0.38 -0.55 8.47 8.53 1zpuD1 GLN 275 HA -0.21 0.37 0.97 -0.75 4.36 4.74 1zpuD1 GLN 275 HB2 -0.09 0.00 0.05 -0.04 2.15 2.08 1zpuD1 GLN 275 HB3 -0.04 -0.02 -0.06 -0.04 2.02 1.87 1zpuD1 GLN 275 HG2 -0.18 0.09 0.06 -0.04 2.40 2.32 1zpuD1 GLN 275 HG3 -0.16 -0.05 -0.10 -0.04 2.39 2.04 1zpuD1 GLN 275 HE21 -0.14 0.20 -0.11 -0.04 6.97 6.88 1zpuD1 GLN 275 HE22 -0.14 -0.01 -0.08 -0.04 7.69 7.42 1zpuD1 LYS 276 H 0.06 0.54 0.34 -0.55 8.42 8.80 1zpuD1 LYS 276 HA 0.07 0.21 1.16 -0.75 4.32 5.01 1zpuD1 LYS 276 HB2 0.27 -0.03 -0.18 -0.04 1.87 1.90 1zpuD1 LYS 276 HB3 0.44 -0.09 0.05 -0.04 1.79 2.15 1zpuD1 LYS 276 HG2 0.27 0.28 -0.04 -0.04 1.46 1.93 1zpuD1 LYS 276 HG3 0.20 -0.03 -0.05 -0.04 1.46 1.54 1zpuD1 LYS 276 HD2 0.29 -0.04 -0.08 -0.04 1.69 1.82 1zpuD1 LYS 276 HD3 0.02 -0.03 -0.05 -0.04 1.68 1.58 1zpuD1 LYS 276 HE2 0.15 -0.02 -0.07 -0.04 2.99 3.01 1zpuD1 LYS 276 HE3 0.05 -0.03 -0.05 -0.04 2.99 2.91 1zpuD1 PHE 277 H 0.26 0.74 0.34 -0.55 8.34 9.13 1zpuD1 PHE 277 HA -0.01 0.07 0.55 -0.75 4.62 4.48 1zpuD1 PHE 277 HB2 0.04 0.07 0.21 -0.04 3.15 3.43 1zpuD1 PHE 277 HB3 0.01 -0.09 -0.19 -0.04 3.06 2.75 1zpuD1 PHE 277 HD2 -0.05 0.08 0.05 -0.04 7.28 7.31 1zpuD1 PHE 277 HE2 -0.06 0.00 -0.12 -0.04 7.38 7.17 1zpuD1 PHE 277 HZ -0.06 -0.07 -0.29 -0.04 7.32 6.86 1zpuD1 ASP 278 H 0.07 0.49 0.19 -0.55 8.40 8.61 1zpuD1 ASP 278 HA 0.36 0.12 0.73 -0.75 4.63 5.10 1zpuD1 ASP 278 HB2 -0.04 0.05 -0.03 -0.04 2.71 2.64 1zpuD1 ASP 278 HB3 -0.04 -0.00 0.23 -0.04 2.70 2.85 1zpuD1 ASP 279 H 0.17 0.33 -0.17 -0.55 8.40 8.18 1zpuD1 ASP 279 HA 0.00 0.06 0.18 -0.75 4.63 4.13 1zpuD1 ASP 279 HB2 -0.02 0.07 0.01 -0.04 2.71 2.73 1zpuD1 ASP 279 HB3 -0.01 0.02 0.00 -0.04 2.70 2.66 1zpuD1 THR 280 H 0.08 -0.00 -0.46 -0.55 8.28 7.35 1zpuD1 THR 280 HA 0.04 0.12 0.43 -0.75 4.39 4.23 1zpuD1 THR 280 HB 0.05 -0.06 -0.02 -0.04 4.32 4.25 1zpuD1 THR 280 HG23 0.04 0.01 -0.10 -0.04 1.22 1.13 1zpuD1 MET 281 H 0.01 0.39 -0.22 -0.55 8.47 8.11 1zpuD1 MET 281 HA 0.07 0.08 0.38 -0.75 4.52 4.29 1zpuD1 MET 281 HB2 -0.22 0.03 0.06 -0.04 2.15 1.98 1zpuD1 MET 281 HB3 -0.06 -0.00 0.08 -0.04 2.03 2.00 1zpuD1 MET 281 HG2 -0.00 0.02 0.06 -0.04 2.63 2.67 1zpuD1 MET 281 HG3 -0.02 -0.06 0.04 -0.04 2.56 2.47 1zpuD1 MET 281 HE3 -0.02 0.06 0.03 -0.04 2.10 2.13 1zpuD1 LEU 282 H 0.02 0.24 -0.48 -0.55 8.37 7.60 1zpuD1 LEU 282 HA 0.18 0.01 0.54 -0.75 4.35 4.33 1zpuD1 LEU 282 HB2 -0.03 0.14 -0.02 -0.04 1.64 1.70 1zpuD1 LEU 282 HB3 -0.02 0.11 -0.03 -0.04 1.64 1.66 1zpuD1 LEU 282 HG -0.08 -0.10 -0.04 -0.04 1.64 1.38 1zpuD1 LEU 282 HD13 -0.42 -0.00 -0.03 -0.04 0.93 0.44 1zpuD1 LEU 282 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.77 1zpuD1 ASP 283 H 0.10 0.13 0.16 -0.55 8.40 8.24 1zpuD1 ASP 283 HA 0.06 0.08 0.37 -0.75 4.63 4.39 1zpuD1 ASP 283 HB2 0.05 -0.01 0.14 -0.04 2.71 2.85 1zpuD1 ASP 283 HB3 0.02 -0.06 0.15 -0.04 2.70 2.77 1zpuD1 VAL 284 H 0.00 0.12 0.04 -0.55 8.24 7.86 1zpuD1 VAL 284 HA -0.00 0.22 0.56 -0.75 4.13 4.16 1zpuD1 VAL 284 HB -0.01 -0.01 -0.01 -0.04 2.12 2.04 1zpuD1 VAL 284 HG13 0.00 0.01 -0.11 -0.04 0.97 0.82 1zpuD1 VAL 284 HG23 -0.02 -0.02 -0.12 -0.04 0.95 0.75 1zpuD1 ILE 285 H -0.02 0.18 0.02 -0.55 8.25 7.88 1zpuD1 ILE 285 HA -0.09 0.21 0.90 -0.75 4.18 4.45 1zpuD1 ILE 285 HB -0.03 -0.03 0.11 -0.04 1.89 1.89 1zpuD1 ILE 285 HG12 -0.09 -0.02 -0.07 -0.04 1.49 1.27 1zpuD1 ILE 285 HG13 -0.04 0.01 -0.37 -0.04 1.21 0.77 1zpuD1 ILE 285 HG23 -0.08 0.01 -0.11 -0.04 0.93 0.71 1zpuD1 ILE 285 HD13 -0.02 -0.00 -0.07 -0.04 0.88 0.75 1zpuD1 PRO 286 HA -0.03 0.06 0.56 -0.51 4.44 4.51 1zpuD1 PRO 286 HB2 -0.05 -0.10 0.02 -0.04 2.28 2.11 1zpuD1 PRO 286 HB3 -0.04 0.06 0.09 -0.04 2.02 2.09 1zpuD1 PRO 286 HG2 -0.10 -0.01 0.10 -0.04 2.03 1.98 1zpuD1 PRO 286 HG3 -0.08 0.10 0.06 -0.04 2.03 2.07 1zpuD1 PRO 286 HD2 -0.13 0.11 0.25 -0.04 3.68 3.88 1zpuD1 PRO 286 HD3 -0.07 0.20 -0.00 -0.04 3.65 3.74 1zpuD1 SER 287 H -0.02 0.13 0.18 -0.55 8.46 8.20 1zpuD1 SER 287 HA -0.02 0.15 0.21 -0.75 4.49 4.08 1zpuD1 SER 287 HB2 -0.01 0.02 0.09 -0.04 3.95 4.02 1zpuD1 SER 287 HB3 -0.01 0.04 0.13 -0.04 3.93 4.04 1zpuD1 ASP 288 H -0.02 -0.03 -0.41 -0.55 8.40 7.39 1zpuD1 ASP 288 HA -0.00 0.21 0.75 -0.75 4.63 4.83 1zpuD1 ASP 288 HB2 0.00 0.02 0.08 -0.04 2.71 2.77 1zpuD1 ASP 288 HB3 -0.01 -0.05 -0.01 -0.04 2.70 2.59 1zpuD1 LEU 289 H -0.04 0.27 -0.23 -0.55 8.37 7.82 1zpuD1 LEU 289 HA -0.03 0.06 0.43 -0.75 4.35 4.07 1zpuD1 LEU 289 HB2 -0.11 -0.03 0.07 -0.04 1.64 1.53 1zpuD1 LEU 289 HB3 -0.12 0.13 0.10 -0.04 1.64 1.72 1zpuD1 LEU 289 HG -0.23 -0.08 -0.50 -0.04 1.64 0.79 1zpuD1 LEU 289 HD13 -0.01 -0.01 -0.19 -0.04 0.93 0.67 1zpuD1 LEU 289 HD23 -0.51 -0.01 -0.05 -0.04 0.89 0.28 1zpuD1 GLN 290 H 0.03 0.19 0.21 -0.55 8.47 8.36 1zpuD1 GLN 290 HA 0.05 0.05 0.60 -0.75 4.36 4.31 1zpuD1 GLN 290 HB2 0.07 -0.02 0.24 -0.04 2.15 2.40 1zpuD1 GLN 290 HB3 0.07 0.05 0.04 -0.04 2.02 2.13 1zpuD1 GLN 290 HG2 0.04 0.10 0.12 -0.04 2.40 2.61 1zpuD1 GLN 290 HG3 0.04 -0.02 0.10 -0.04 2.39 2.47 1zpuD1 GLN 290 HE21 0.04 -0.03 0.03 -0.04 6.97 6.97 1zpuD1 GLN 290 HE22 0.03 0.03 0.04 -0.04 7.69 7.75 1zpuD1 LEU 291 H 0.07 0.23 0.22 -0.55 8.37 8.34 1zpuD1 LEU 291 HA 0.27 0.05 0.36 -0.75 4.35 4.28 1zpuD1 LEU 291 HB2 0.09 -0.00 0.13 -0.04 1.64 1.82 1zpuD1 LEU 291 HB3 0.15 -0.07 0.04 -0.04 1.64 1.73 1zpuD1 LEU 291 HG -0.03 0.23 0.02 -0.04 1.64 1.81 1zpuD1 LEU 291 HD13 0.01 -0.01 -0.00 -0.04 0.93 0.89 1zpuD1 LEU 291 HD23 -0.21 -0.02 -0.04 -0.04 0.89 0.58 1zpuD1 ASN 292 H 0.11 0.12 -0.03 -0.55 8.53 8.18 1zpuD1 ASN 292 HA 0.06 0.24 1.17 -0.75 4.76 5.47 1zpuD1 ASN 292 HB2 0.03 0.05 -0.03 -0.04 2.88 2.89 1zpuD1 ASN 292 HB3 0.14 -0.01 0.03 -0.04 2.79 2.90 1zpuD1 ASN 292 HD21 0.14 0.01 0.01 -0.04 7.03 7.15 1zpuD1 ASN 292 HD22 0.06 0.03 -0.00 -0.04 7.74 7.79 1zpuD1 ALA 293 H -0.09 0.75 0.37 -0.55 8.40 8.88 1zpuD1 ALA 293 HA -0.06 0.15 0.95 -0.75 4.34 4.63 1zpuD1 ALA 293 HB3 -0.09 -0.01 0.02 -0.04 1.41 1.29 1zpuD1 THR 294 H -0.11 0.20 0.22 -0.55 8.28 8.03 1zpuD1 THR 294 HA -0.23 0.20 0.94 -0.75 4.39 4.55 1zpuD1 THR 294 HB -0.04 0.02 0.09 -0.04 4.32 4.34 1zpuD1 THR 294 HG23 -0.04 0.02 -0.25 -0.04 1.22 0.91 1zpuD1 SER 295 H -0.29 0.86 0.42 -0.55 8.46 8.90 1zpuD1 SER 295 HA -0.89 0.13 0.78 -0.75 4.49 3.76 1zpuD1 SER 295 HB2 -0.21 0.02 0.03 -0.04 3.95 3.75 1zpuD1 SER 295 HB3 -0.25 0.15 0.16 -0.04 3.93 3.95 1zpuD1 TYR 296 H -0.23 0.81 0.28 -0.55 8.29 8.60 1zpuD1 TYR 296 HA 0.00 0.21 1.05 -0.75 4.56 5.06 1zpuD1 TYR 296 HB2 0.01 -0.07 0.07 -0.04 3.06 3.02 1zpuD1 TYR 296 HB3 -0.01 0.02 -0.10 -0.04 2.98 2.86 1zpuD1 TYR 296 HD2 -0.02 0.03 -0.31 -0.04 7.15 6.81 1zpuD1 TYR 296 HE2 -0.03 0.11 -0.13 -0.04 6.85 6.75 1zpuD1 MET 297 H 0.14 0.83 0.37 -0.55 8.47 9.27 1zpuD1 MET 297 HA 0.02 0.20 0.90 -0.75 4.52 4.89 1zpuD1 MET 297 HB2 0.09 -0.04 -0.02 -0.04 2.15 2.14 1zpuD1 MET 297 HB3 0.14 -0.10 0.17 -0.04 2.03 2.20 1zpuD1 MET 297 HG2 -0.46 0.01 -0.17 -0.04 2.63 1.97 1zpuD1 MET 297 HG3 -0.57 0.01 -0.05 -0.04 2.56 1.91 1zpuD1 MET 297 HE3 -0.73 -0.00 -0.14 -0.04 2.10 1.18 1zpuD1 VAL 298 H -0.11 0.85 0.20 -0.55 8.24 8.62 1zpuD1 VAL 298 HA 0.06 0.06 0.71 -0.75 4.13 4.21 1zpuD1 VAL 298 HB -0.02 -0.01 -0.08 -0.04 2.12 1.97 1zpuD1 VAL 298 HG13 -0.01 0.03 -0.45 -0.04 0.97 0.50 1zpuD1 VAL 298 HG23 0.05 0.02 -0.26 -0.04 0.95 0.72 1zpuD1 TYR 299 H 0.28 0.20 0.16 -0.55 8.29 8.37 1zpuD1 TYR 299 HA -0.08 0.21 0.73 -0.75 4.56 4.67 1zpuD1 TYR 299 HB2 0.02 0.17 0.03 -0.04 3.06 3.23 1zpuD1 TYR 299 HB3 0.00 -0.08 0.00 -0.04 2.98 2.87 1zpuD1 TYR 299 HD2 0.06 0.01 -0.09 -0.04 7.15 7.09 1zpuD1 TYR 299 HE2 -0.02 0.01 -0.08 -0.04 6.85 6.71 1zpuD1 ASN 300 H 0.07 0.08 -0.11 -0.55 8.53 8.04 1zpuD1 ASN 300 HA 0.02 0.21 0.94 -0.75 4.76 5.17 1zpuD1 ASN 300 HB2 0.03 0.37 -0.14 -0.04 2.88 3.10 1zpuD1 ASN 300 HB3 -0.01 -0.10 0.03 -0.04 2.79 2.67 1zpuD1 ASN 300 HD21 -0.00 -0.06 0.01 -0.04 7.03 6.94 1zpuD1 ASN 300 HD22 0.00 0.35 0.08 -0.04 7.74 8.14 1zpuD1 LYS 301 H -0.01 0.24 0.05 -0.55 8.42 8.15 1zpuD1 LYS 301 HA -0.02 0.09 0.19 -0.75 4.32 3.82 1zpuD1 LYS 301 HB2 -0.01 -0.02 0.07 -0.04 1.87 1.87 1zpuD1 LYS 301 HB3 -0.01 0.04 0.03 -0.04 1.79 1.80 1zpuD1 LYS 301 HG2 -0.01 -0.00 -0.06 -0.04 1.46 1.34 1zpuD1 LYS 301 HG3 -0.01 0.03 -0.01 -0.04 1.46 1.43 1zpuD1 LYS 301 HD2 -0.00 0.01 -0.01 -0.04 1.69 1.65 1zpuD1 LYS 301 HD3 -0.00 0.01 -0.02 -0.04 1.68 1.63 1zpuD1 LYS 301 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.92 1zpuD1 LYS 301 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.94 1zpuD1 THR 302 H -0.02 -0.07 -0.53 -0.55 8.28 7.12 1zpuD1 THR 302 HA -0.03 0.21 0.65 -0.75 4.39 4.46 1zpuD1 THR 302 HB -0.02 -0.00 -0.06 -0.04 4.32 4.20 1zpuD1 THR 302 HG23 -0.02 0.00 0.03 -0.04 1.22 1.19 1zpuD1 ALA 303 H -0.03 0.08 -0.23 -0.55 8.40 7.68 1zpuD1 ALA 303 HA -0.05 0.05 0.39 -0.75 4.34 3.99 1zpuD1 ALA 303 HB3 -0.05 -0.00 0.08 -0.04 1.41 1.39 1zpuD1 ALA 304 H -0.07 0.05 0.13 -0.55 8.40 7.96 1zpuD1 ALA 304 HA -0.08 0.07 0.48 -0.75 4.34 4.05 1zpuD1 ALA 304 HB3 -0.07 0.00 0.07 -0.04 1.41 1.36 1zpuD1 LEU 305 H -0.14 0.10 0.12 -0.55 8.37 7.90 1zpuD1 LEU 305 HA -0.24 0.08 0.45 -0.75 4.35 3.89 1zpuD1 LEU 305 HB2 -0.30 -0.06 0.05 -0.04 1.64 1.29 1zpuD1 LEU 305 HB3 -0.78 0.06 -0.04 -0.04 1.64 0.84 1zpuD1 LEU 305 HG -0.20 0.00 0.04 -0.04 1.64 1.44 1zpuD1 LEU 305 HD13 -0.34 -0.00 -0.02 -0.04 0.93 0.52 1zpuD1 LEU 305 HD23 -0.24 0.01 -0.11 -0.04 0.89 0.51 1zpuD1 PRO 306 HA -0.07 -0.00 0.26 -0.51 4.44 4.12 1zpuD1 PRO 306 HB2 0.04 0.08 -0.16 -0.04 2.28 2.19 1zpuD1 PRO 306 HB3 -0.05 0.10 -0.25 -0.04 2.02 1.78 1zpuD1 PRO 306 HG2 0.34 0.06 -0.14 -0.04 2.03 2.25 1zpuD1 PRO 306 HG3 0.12 0.09 -0.34 -0.04 2.03 1.85 1zpuD1 PRO 306 HD2 -0.26 0.06 0.04 -0.04 3.68 3.48 1zpuD1 PRO 306 HD3 -0.08 0.12 0.05 -0.04 3.65 3.70 1zpuD1 THR 307 H -0.04 0.05 0.11 -0.55 8.28 7.85 1zpuD1 THR 307 HA -0.01 0.15 0.67 -0.75 4.39 4.45 1zpuD1 THR 307 HB -0.04 -0.07 0.15 -0.04 4.32 4.31 1zpuD1 THR 307 HG23 -0.02 0.01 0.03 -0.04 1.22 1.19 1zpuD1 GLN 308 H -0.09 0.10 0.08 -0.55 8.47 8.01 1zpuD1 GLN 308 HA -0.13 0.03 0.34 -0.75 4.36 3.84 1zpuD1 GLN 308 HB2 -0.14 0.02 0.08 -0.04 2.15 2.07 1zpuD1 GLN 308 HB3 -0.52 -0.02 -0.01 -0.04 2.02 1.43 1zpuD1 GLN 308 HG2 -0.19 0.05 -0.23 -0.04 2.40 1.98 1zpuD1 GLN 308 HG3 -0.11 0.01 -0.12 -0.04 2.39 2.13 1zpuD1 GLN 308 HE21 0.20 -0.00 -0.04 -0.04 6.97 7.09 1zpuD1 GLN 308 HE22 -0.04 0.00 -0.02 -0.04 7.69 7.59 1zpuD1 ASN 309 H -0.09 0.13 0.07 -0.55 8.53 8.10 1zpuD1 ASN 309 HA 0.00 0.12 0.79 -0.75 4.76 4.92 1zpuD1 ASN 309 HB2 0.10 0.00 0.12 -0.04 2.88 3.05 1zpuD1 ASN 309 HB3 0.21 -0.02 0.11 -0.04 2.79 3.05 1zpuD1 ASN 309 HD21 0.16 -0.02 -0.01 -0.04 7.03 7.13 1zpuD1 ASN 309 HD22 0.12 0.02 0.08 -0.04 7.74 7.92 1zpuD1 TYR 310 H 0.02 0.20 0.06 -0.55 8.29 8.02 1zpuD1 TYR 310 HA 0.14 0.05 0.50 -0.75 4.56 4.50 1zpuD1 TYR 310 HB2 0.05 -0.01 0.08 -0.04 3.06 3.13 1zpuD1 TYR 310 HB3 0.04 0.05 -0.07 -0.04 2.98 2.96 1zpuD1 TYR 310 HD2 0.06 0.00 -0.03 -0.04 7.15 7.14 1zpuD1 TYR 310 HE2 0.04 -0.00 -0.04 -0.04 6.85 6.81 1zpuD1 VAL 311 H 0.19 0.18 0.13 -0.55 8.24 8.19 1zpuD1 VAL 311 HA -0.07 0.17 0.88 -0.75 4.13 4.35 1zpuD1 VAL 311 HB -0.46 0.08 -0.10 -0.04 2.12 1.61 1zpuD1 VAL 311 HG13 -0.42 -0.03 -0.29 -0.04 0.97 0.19 1zpuD1 VAL 311 HG23 -0.65 -0.02 -0.01 -0.04 0.95 0.23 1zpuD1 ASP 312 H -0.11 0.14 0.12 -0.55 8.40 8.00 1zpuD1 ASP 312 HA -0.05 0.13 0.38 -0.75 4.63 4.34 1zpuD1 ASP 312 HB2 -0.04 0.03 0.06 -0.04 2.71 2.72 1zpuD1 ASP 312 HB3 -0.07 -0.02 0.09 -0.04 2.70 2.65 1zpuD1 SER 313 H -0.17 0.15 -0.06 -0.55 8.46 7.84 1zpuD1 SER 313 HA -0.10 0.18 0.56 -0.75 4.49 4.38 1zpuD1 SER 313 HB2 -0.07 0.19 -0.12 -0.04 3.95 3.91 1zpuD1 SER 313 HB3 -0.09 -0.02 -0.04 -0.04 3.93 3.74 1zpuD1 ILE 314 H -0.12 0.25 0.03 -0.55 8.25 7.86 1zpuD1 ILE 314 HA -0.22 0.21 0.85 -0.75 4.18 4.27 1zpuD1 ILE 314 HB -0.93 0.02 0.16 -0.04 1.89 1.10 1zpuD1 ILE 314 HG12 -0.17 0.01 -0.01 -0.04 1.49 1.28 1zpuD1 ILE 314 HG13 -0.12 0.02 -0.09 -0.04 1.21 0.98 1zpuD1 ILE 314 HG23 -0.42 0.02 -0.12 -0.04 0.93 0.36 1zpuD1 ILE 314 HD13 -0.19 0.01 -0.01 -0.04 0.88 0.65 1zpuD1 ASP 315 H -0.04 0.07 -0.30 -0.55 8.40 7.58 1zpuD1 ASP 315 HA 0.14 0.26 0.84 -0.75 4.63 5.12 1zpuD1 ASP 315 HB2 -0.04 0.00 0.01 -0.04 2.71 2.64 1zpuD1 ASP 315 HB3 -0.05 0.07 0.12 -0.04 2.70 2.81 1zpuD1 ASN 316 H -0.02 0.05 -0.23 -0.55 8.53 7.78 1zpuD1 ASN 316 HA -0.20 0.32 0.85 -0.75 4.76 4.98 1zpuD1 ASN 316 HB2 -0.07 -0.03 0.00 -0.04 2.88 2.74 1zpuD1 ASN 316 HB3 -0.07 0.04 0.13 -0.04 2.79 2.85 1zpuD1 ASN 316 HD21 -0.07 0.04 -0.10 -0.04 7.03 6.87 1zpuD1 ASN 316 HD22 -0.08 -0.01 -0.08 -0.04 7.74 7.53 1zpuD1 PHE 317 H -0.01 0.04 -0.38 -0.55 8.34 7.44 1zpuD1 PHE 317 HA 0.07 0.07 0.42 -0.75 4.62 4.43 1zpuD1 PHE 317 HB2 0.18 -0.04 -0.23 -0.04 3.15 3.02 1zpuD1 PHE 317 HB3 0.21 -0.04 -0.25 -0.04 3.06 2.95 1zpuD1 PHE 317 HD2 0.18 0.12 -0.30 -0.04 7.28 7.24 1zpuD1 PHE 317 HE2 0.09 0.03 -0.01 -0.04 7.38 7.45 1zpuD1 PHE 317 HZ -0.14 -0.01 -0.04 -0.04 7.32 7.08 1zpuD1 LEU 318 H 0.24 0.42 0.29 -0.55 8.37 8.77 1zpuD1 LEU 318 HA 0.12 0.07 0.48 -0.75 4.35 4.28 1zpuD1 LEU 318 HB2 0.15 0.02 0.13 -0.04 1.64 1.90 1zpuD1 LEU 318 HB3 0.20 -0.07 0.18 -0.04 1.64 1.91 1zpuD1 LEU 318 HG 0.26 -0.05 -0.56 -0.04 1.64 1.25 1zpuD1 LEU 318 HD13 0.14 0.02 -0.08 -0.04 0.93 0.97 1zpuD1 LEU 318 HD23 0.26 -0.00 -0.08 -0.04 0.89 1.03 1zpuD1 ASP 319 H 0.17 0.20 0.16 -0.55 8.40 8.38 1zpuD1 ASP 319 HA 0.38 0.12 0.87 -0.75 4.63 5.25 1zpuD1 ASP 319 HB2 0.18 0.10 0.11 -0.04 2.71 3.06 1zpuD1 ASP 319 HB3 0.39 0.01 0.21 -0.04 2.70 3.27 1zpuD1 ASP 320 H 0.36 0.26 0.10 -0.55 8.40 8.57 1zpuD1 ASP 320 HA 0.24 0.06 0.25 -0.75 4.63 4.42 1zpuD1 ASP 320 HB2 0.11 0.05 0.08 -0.04 2.71 2.91 1zpuD1 ASP 320 HB3 0.38 0.02 0.11 -0.04 2.70 3.17 1zpuD1 PHE 321 H 0.27 0.01 -0.49 -0.55 8.34 7.57 1zpuD1 PHE 321 HA -0.08 0.09 0.43 -0.75 4.62 4.30 1zpuD1 PHE 321 HB2 -0.10 -0.03 0.05 -0.04 3.15 3.03 1zpuD1 PHE 321 HB3 -0.30 -0.02 -0.00 -0.04 3.06 2.70 1zpuD1 PHE 321 HD2 -0.90 -0.03 -0.13 -0.04 7.28 6.17 1zpuD1 PHE 321 HE2 -0.16 -0.05 -0.33 -0.04 7.38 6.81 1zpuD1 PHE 321 HZ -0.01 0.19 -0.08 -0.04 7.32 7.38 1zpuD1 TYR 322 H 0.28 0.38 -0.20 -0.55 8.29 8.20 1zpuD1 TYR 322 HA -0.09 0.22 0.72 -0.75 4.56 4.66 1zpuD1 TYR 322 HB2 0.10 0.01 0.07 -0.04 3.06 3.20 1zpuD1 TYR 322 HB3 0.06 -0.01 0.15 -0.04 2.98 3.14 1zpuD1 TYR 322 HD2 0.16 0.05 0.04 -0.04 7.15 7.35 1zpuD1 TYR 322 HE2 0.19 -0.01 -0.01 -0.04 6.85 6.98 1zpuD1 LEU 323 H 0.07 0.26 -0.34 -0.55 8.37 7.82 1zpuD1 LEU 323 HA 0.09 0.03 0.54 -0.75 4.35 4.25 1zpuD1 LEU 323 HB2 0.05 0.25 0.16 -0.04 1.64 2.06 1zpuD1 LEU 323 HB3 0.03 -0.00 -0.09 -0.04 1.64 1.53 1zpuD1 LEU 323 HG 0.08 0.01 -0.05 -0.04 1.64 1.64 1zpuD1 LEU 323 HD13 0.14 -0.00 -0.05 -0.04 0.93 0.97 1zpuD1 LEU 323 HD23 0.12 -0.04 0.01 -0.04 0.89 0.94 1zpuD1 GLN 324 H 0.05 0.12 0.11 -0.55 8.47 8.20 1zpuD1 GLN 324 HA 0.00 0.34 0.89 -0.75 4.36 4.83 1zpuD1 GLN 324 HB2 0.04 -0.12 0.16 -0.04 2.15 2.19 1zpuD1 GLN 324 HB3 -0.00 0.06 0.00 -0.04 2.02 2.04 1zpuD1 GLN 324 HG2 0.03 0.06 -0.07 -0.04 2.40 2.37 1zpuD1 GLN 324 HG3 0.05 0.14 -0.27 -0.04 2.39 2.28 1zpuD1 GLN 324 HE21 0.05 -0.08 0.01 -0.04 6.97 6.91 1zpuD1 GLN 324 HE22 0.07 0.12 0.02 -0.04 7.69 7.86 1zpuD1 PRO 325 HA 0.05 0.13 0.45 -0.51 4.44 4.55 1zpuD1 PRO 325 HB2 -0.01 0.07 -0.15 -0.04 2.28 2.15 1zpuD1 PRO 325 HB3 0.02 0.01 0.05 -0.04 2.02 2.05 1zpuD1 PRO 325 HG2 -0.02 0.23 0.07 -0.04 2.03 2.28 1zpuD1 PRO 325 HG3 -0.02 -0.10 0.10 -0.04 2.03 1.96 1zpuD1 PRO 325 HD2 -0.01 0.16 0.10 -0.04 3.68 3.88 1zpuD1 PRO 325 HD3 -0.02 0.27 0.12 -0.04 3.65 3.97 1zpuD1 TYR 326 H 0.15 0.77 0.25 -0.55 8.29 8.91 1zpuD1 TYR 326 HA -0.03 0.05 0.39 -0.75 4.56 4.21 1zpuD1 TYR 326 HB2 -0.05 0.02 -0.26 -0.04 3.06 2.73 1zpuD1 TYR 326 HB3 -0.06 -0.06 0.01 -0.04 2.98 2.83 1zpuD1 TYR 326 HD2 -0.07 0.01 -0.13 -0.04 7.15 6.92 1zpuD1 TYR 326 HE2 -0.10 -0.02 -0.00 -0.04 6.85 6.69 1zpuD1 GLU 327 H 0.10 0.10 -0.07 -0.55 8.60 8.19 1zpuD1 GLU 327 HA -0.05 0.10 0.78 -0.75 4.29 4.36 1zpuD1 GLU 327 HB2 0.05 -0.02 0.14 -0.04 2.09 2.23 1zpuD1 GLU 327 HB3 0.03 0.06 -0.01 -0.04 1.99 2.03 1zpuD1 GLU 327 HG2 0.06 0.02 0.01 -0.04 2.34 2.39 1zpuD1 GLU 327 HG3 0.15 -0.06 -0.04 -0.04 2.34 2.34 1zpuD1 LYS 328 H -0.14 0.17 -0.03 -0.55 8.42 7.87 1zpuD1 LYS 328 HA -0.08 0.12 0.34 -0.75 4.32 3.94 1zpuD1 LYS 328 HB2 -0.24 -0.07 0.08 -0.04 1.87 1.59 1zpuD1 LYS 328 HB3 -0.48 -0.03 -0.10 -0.04 1.79 1.15 1zpuD1 LYS 328 HG2 -0.33 0.07 -0.03 -0.04 1.46 1.13 1zpuD1 LYS 328 HG3 -0.25 0.12 -0.02 -0.04 1.46 1.28 1zpuD1 LYS 328 HD2 -0.35 -0.05 0.01 -0.04 1.69 1.26 1zpuD1 LYS 328 HD3 -0.77 -0.04 -0.03 -0.04 1.68 0.80 1zpuD1 LYS 328 HE2 -0.25 0.02 -0.01 -0.04 2.99 2.71 1zpuD1 LYS 328 HE3 -0.24 0.06 0.01 -0.04 2.99 2.78 1zpuD1 GLU 329 H 0.04 0.30 0.13 -0.55 8.60 8.53 1zpuD1 GLU 329 HA 0.05 0.06 0.63 -0.75 4.29 4.27 1zpuD1 GLU 329 HB2 -0.05 0.04 0.08 -0.04 2.09 2.11 1zpuD1 GLU 329 HB3 -0.12 0.06 -0.03 -0.04 1.99 1.85 1zpuD1 GLU 329 HG2 0.01 -0.05 0.02 -0.04 2.34 2.29 1zpuD1 GLU 329 HG3 0.01 0.08 -0.35 -0.04 2.34 2.04 1zpuD1 ALA 330 H 0.10 0.04 0.03 -0.55 8.40 8.03 1zpuD1 ALA 330 HA -0.27 0.18 0.59 -0.75 4.34 4.09 1zpuD1 ALA 330 HB3 -0.07 -0.02 0.08 -0.04 1.41 1.36 1zpuD1 ILE 331 H -0.23 0.56 0.30 -0.55 8.25 8.33 1zpuD1 ILE 331 HA -0.21 -0.02 0.45 -0.75 4.18 3.64 1zpuD1 ILE 331 HB -0.09 0.15 0.10 -0.04 1.89 2.00 1zpuD1 ILE 331 HG12 -0.03 0.23 -0.19 -0.04 1.49 1.46 1zpuD1 ILE 331 HG13 -0.10 -0.12 0.04 -0.04 1.21 0.99 1zpuD1 ILE 331 HG23 -0.06 -0.02 0.03 -0.04 0.93 0.85 1zpuD1 ILE 331 HD13 -0.02 -0.02 -0.04 -0.04 0.88 0.76 1zpuD1 TYR 332 H -0.18 0.04 0.13 -0.55 8.29 7.72 1zpuD1 TYR 332 HA -0.03 0.03 0.40 -0.75 4.56 4.20 1zpuD1 TYR 332 HB2 -0.07 -0.02 0.01 -0.04 3.06 2.94 1zpuD1 TYR 332 HB3 -0.05 -0.01 -0.02 -0.04 2.98 2.85 1zpuD1 TYR 332 HD2 -0.03 -0.02 -0.10 -0.04 7.15 6.95 1zpuD1 TYR 332 HE2 0.02 0.02 0.00 -0.04 6.85 6.85 1zpuD1 GLY 333 H 0.12 0.01 0.09 -0.55 8.43 8.11 1zpuD1 GLY 333 HA2 0.05 0.08 0.31 -0.51 4.01 3.94 1zpuD1 GLY 333 HA3 0.04 -0.03 0.31 -0.51 4.01 3.81 1zpuD1 GLU 334 H 0.03 0.03 0.09 -0.55 8.60 8.20 1zpuD1 GLU 334 HA 0.04 0.11 0.27 -0.75 4.29 3.95 1zpuD1 GLU 334 HB2 0.02 -0.07 0.09 -0.04 2.09 2.09 1zpuD1 GLU 334 HB3 0.03 0.09 -0.00 -0.04 1.99 2.07 1zpuD1 GLU 334 HG2 0.06 -0.05 0.07 -0.04 2.34 2.37 1zpuD1 GLU 334 HG3 0.05 -0.02 0.03 -0.04 2.34 2.35 1zpuD1 PRO 335 HA -0.08 0.04 0.40 -0.51 4.44 4.29 1zpuD1 PRO 335 HB2 -0.04 -0.05 -0.13 -0.04 2.28 2.02 1zpuD1 PRO 335 HB3 -0.10 0.03 -0.09 -0.04 2.02 1.82 1zpuD1 PRO 335 HG2 -0.04 -0.01 -0.02 -0.04 2.03 1.92 1zpuD1 PRO 335 HG3 -0.07 0.10 -0.05 -0.04 2.03 1.97 1zpuD1 PRO 335 HD2 0.02 0.05 0.12 -0.04 3.68 3.83 1zpuD1 PRO 335 HD3 0.02 0.17 0.11 -0.04 3.65 3.90 1zpuD1 ASP 336 H -0.08 0.40 0.38 -0.55 8.40 8.55 1zpuD1 ASP 336 HA -0.03 0.14 0.72 -0.75 4.63 4.71 1zpuD1 ASP 336 HB2 -0.05 -0.06 0.13 -0.04 2.71 2.69 1zpuD1 ASP 336 HB3 -0.04 -0.02 0.15 -0.04 2.70 2.75 1zpuD1 HIS 337 H -0.03 0.37 0.06 -0.55 8.41 8.27 1zpuD1 HIS 337 HA -0.08 0.14 0.81 -0.75 4.63 4.75 1zpuD1 HIS 337 HB2 -0.11 -0.07 -0.19 -0.04 3.26 2.86 1zpuD1 HIS 337 HB3 -0.18 -0.06 0.08 -0.04 3.20 3.00 1zpuD1 HIS 337 HD2 -0.04 -0.09 0.07 -0.04 6.97 6.86 1zpuD1 HIS 337 HE1 -0.02 0.01 -0.05 -0.04 7.75 7.65 1zpuD1 VAL 338 H 0.10 0.21 0.10 -0.55 8.24 8.10 1zpuD1 VAL 338 HA -0.09 0.25 1.05 -0.75 4.13 4.58 1zpuD1 VAL 338 HB 0.01 -0.02 0.11 -0.04 2.12 2.18 1zpuD1 VAL 338 HG13 -0.01 -0.01 -0.20 -0.04 0.97 0.70 1zpuD1 VAL 338 HG23 -0.01 0.01 -0.14 -0.04 0.95 0.77 1zpuD1 ILE 339 H -0.24 0.89 0.36 -0.55 8.25 8.71 1zpuD1 ILE 339 HA -0.26 0.15 0.99 -0.75 4.18 4.31 1zpuD1 ILE 339 HB -0.53 -0.03 0.13 -0.04 1.89 1.43 1zpuD1 ILE 339 HG12 -0.71 0.04 -0.18 -0.04 1.49 0.60 1zpuD1 ILE 339 HG13 -0.59 -0.01 -0.26 -0.04 1.21 0.31 1zpuD1 ILE 339 HG23 -0.94 0.00 -0.15 -0.04 0.93 -0.20 1zpuD1 ILE 339 HD13 -0.85 -0.00 -0.15 -0.04 0.88 -0.16 1zpuD1 THR 340 H -0.09 0.21 0.10 -0.55 8.28 7.95 1zpuD1 THR 340 HA -0.09 0.26 1.05 -0.75 4.39 4.86 1zpuD1 THR 340 HB 0.02 -0.02 0.15 -0.04 4.32 4.42 1zpuD1 THR 340 HG23 0.04 -0.01 -0.15 -0.04 1.22 1.06 1zpuD1 VAL 341 H -0.10 0.85 0.38 -0.55 8.24 8.83 1zpuD1 VAL 341 HA 0.07 0.14 1.04 -0.75 4.13 4.63 1zpuD1 VAL 341 HB 0.15 -0.02 -0.03 -0.04 2.12 2.18 1zpuD1 VAL 341 HG13 -0.28 0.00 -0.28 -0.04 0.97 0.37 1zpuD1 VAL 341 HG23 -0.30 0.01 -0.05 -0.04 0.95 0.56 1zpuD1 ASP 342 H 0.15 0.10 0.24 -0.55 8.40 8.33 1zpuD1 ASP 342 HA 0.07 0.29 1.11 -0.75 4.63 5.34 1zpuD1 ASP 342 HB2 0.09 -0.06 0.14 -0.04 2.71 2.84 1zpuD1 ASP 342 HB3 0.06 0.09 0.04 -0.04 2.70 2.86 1zpuD1 VAL 343 H 0.07 0.62 0.33 -0.55 8.24 8.72 1zpuD1 VAL 343 HA 0.05 0.47 0.96 -0.75 4.13 4.86 1zpuD1 VAL 343 HB 0.03 -0.13 0.18 -0.04 2.12 2.16 1zpuD1 VAL 343 HG13 -0.17 -0.01 -0.16 -0.04 0.97 0.60 1zpuD1 VAL 343 HG23 0.03 0.01 -0.17 -0.04 0.95 0.79 1zpuD1 VAL 344 H 0.10 0.56 0.32 -0.55 8.24 8.67 1zpuD1 VAL 344 HA 0.07 -0.00 0.57 -0.75 4.13 4.01 1zpuD1 VAL 344 HB 0.05 -0.03 -0.29 -0.04 2.12 1.81 1zpuD1 VAL 344 HG13 0.03 0.02 -0.23 -0.04 0.97 0.76 1zpuD1 VAL 344 HG23 0.04 0.06 0.01 -0.04 0.95 1.03 1zpuD1 MET 345 H 0.09 0.11 0.15 -0.55 8.47 8.28 1zpuD1 MET 345 HA 0.20 0.33 1.00 -0.75 4.52 5.29 1zpuD1 MET 345 HB2 0.07 -0.12 0.14 -0.04 2.15 2.20 1zpuD1 MET 345 HB3 0.07 0.08 -0.07 -0.04 2.03 2.06 1zpuD1 MET 345 HG2 0.03 0.04 -0.05 -0.04 2.63 2.61 1zpuD1 MET 345 HG3 0.03 0.14 -0.12 -0.04 2.56 2.57 1zpuD1 MET 345 HE3 -0.37 0.01 -0.08 -0.04 2.10 1.62 1zpuD1 ASP 346 H 0.38 0.71 0.27 -0.55 8.40 9.22 1zpuD1 ASP 346 HA 0.07 0.07 0.49 -0.75 4.63 4.51 1zpuD1 ASP 346 HB2 -0.04 -0.00 -0.40 -0.04 2.71 2.23 1zpuD1 ASP 346 HB3 -0.04 0.00 -0.15 -0.04 2.70 2.48 1zpuD1 ASN 347 H 0.04 0.11 0.13 -0.55 8.53 8.27 1zpuD1 ASN 347 HA 0.13 0.26 0.72 -0.75 4.76 5.12 1zpuD1 ASN 347 HB2 0.06 -0.08 0.07 -0.04 2.88 2.89 1zpuD1 ASN 347 HB3 0.21 0.07 -0.09 -0.04 2.79 2.94 1zpuD1 ASN 347 HD21 -0.01 0.20 0.02 -0.04 7.03 7.20 1zpuD1 ASN 347 HD22 -0.05 -0.10 0.04 -0.04 7.74 7.59 1zpuD1 LEU 348 H 0.21 0.43 0.19 -0.55 8.37 8.65 1zpuD1 LEU 348 HA 0.21 0.22 0.85 -0.75 4.35 4.88 1zpuD1 LEU 348 HB2 0.38 -0.06 0.06 -0.04 1.64 1.98 1zpuD1 LEU 348 HB3 0.15 -0.03 0.06 -0.04 1.64 1.78 1zpuD1 LEU 348 HG 0.59 0.03 -0.20 -0.04 1.64 2.01 1zpuD1 LEU 348 HD13 -0.01 0.08 -0.03 -0.04 0.93 0.94 1zpuD1 LEU 348 HD23 0.28 0.06 -0.18 -0.04 0.89 1.00 1zpuD1 LYS 349 H 0.02 0.49 0.08 -0.55 8.42 8.45 1zpuD1 LYS 349 HA -0.18 0.12 0.24 -0.75 4.32 3.75 1zpuD1 LYS 349 HB2 -0.04 0.19 0.06 -0.04 1.87 2.04 1zpuD1 LYS 349 HB3 -0.02 -0.10 0.02 -0.04 1.79 1.65 1zpuD1 LYS 349 HG2 -0.06 -0.01 0.02 -0.04 1.46 1.37 1zpuD1 LYS 349 HG3 -0.10 0.08 0.01 -0.04 1.46 1.42 1zpuD1 LYS 349 HD2 -0.03 -0.07 0.01 -0.04 1.69 1.56 1zpuD1 LYS 349 HD3 -0.03 -0.03 -0.01 -0.04 1.68 1.57 1zpuD1 LYS 349 HE2 -0.04 -0.01 -0.01 -0.04 2.99 2.89 1zpuD1 LYS 349 HE3 -0.05 0.09 -0.02 -0.04 2.99 2.97 1zpuD1 ASN 350 H 0.05 0.04 -0.28 -0.55 8.53 7.79 1zpuD1 ASN 350 HA -0.02 0.14 0.58 -0.75 4.76 4.71 1zpuD1 ASN 350 HB2 0.01 0.04 0.12 -0.04 2.88 3.00 1zpuD1 ASN 350 HB3 0.03 -0.02 0.07 -0.04 2.79 2.83 1zpuD1 ASN 350 HD21 0.37 0.06 -0.06 -0.04 7.03 7.36 1zpuD1 ASN 350 HD22 0.11 0.03 -0.01 -0.04 7.74 7.83 1zpuD1 GLY 351 H -0.00 0.60 -0.41 -0.55 8.43 8.07 1zpuD1 GLY 351 HA2 0.01 0.07 0.27 -0.51 4.01 3.84 1zpuD1 GLY 351 HA3 -0.05 0.06 0.41 -0.51 4.01 3.91 1zpuD1 VAL 352 H -0.06 -0.05 -0.47 -0.55 8.24 7.11 1zpuD1 VAL 352 HA -0.18 0.29 0.56 -0.75 4.13 4.05 1zpuD1 VAL 352 HB -0.35 0.01 -0.12 -0.04 2.12 1.62 1zpuD1 VAL 352 HG13 -0.14 0.01 -0.39 -0.04 0.97 0.40 1zpuD1 VAL 352 HG23 -0.58 -0.01 -0.25 -0.04 0.95 0.06 1zpuD1 ASN 353 H -0.33 0.22 0.12 -0.55 8.53 8.00 1zpuD1 ASN 353 HA -0.07 0.12 0.57 -0.75 4.76 4.63 1zpuD1 ASN 353 HB2 -0.11 0.09 -0.06 -0.04 2.88 2.77 1zpuD1 ASN 353 HB3 -0.22 -0.02 0.14 -0.04 2.79 2.65 1zpuD1 ASN 353 HD21 0.04 -0.07 -0.33 -0.04 7.03 6.62 1zpuD1 ASN 353 HD22 0.01 0.01 -0.28 -0.04 7.74 7.43 1zpuD1 TYR 354 H 0.13 0.63 0.36 -0.55 8.29 8.86 1zpuD1 TYR 354 HA -0.11 0.16 0.95 -0.75 4.56 4.80 1zpuD1 TYR 354 HB2 -0.21 -0.02 0.06 -0.04 3.06 2.85 1zpuD1 TYR 354 HB3 -0.50 0.18 0.13 -0.04 2.98 2.75 1zpuD1 TYR 354 HD2 -0.02 0.09 0.01 -0.04 7.15 7.19 1zpuD1 TYR 354 HE2 -0.02 -0.06 -0.05 -0.04 6.85 6.68 1zpuD1 ALA 355 H -0.06 0.77 0.29 -0.55 8.40 8.87 1zpuD1 ALA 355 HA 0.03 0.17 1.07 -0.75 4.34 4.86 1zpuD1 ALA 355 HB3 -0.04 -0.04 -0.09 -0.04 1.41 1.20 1zpuD1 PHE 356 H 0.15 0.47 0.29 -0.55 8.34 8.70 1zpuD1 PHE 356 HA 0.07 0.35 0.89 -0.75 4.62 5.17 1zpuD1 PHE 356 HB2 0.05 -0.04 -0.01 -0.04 3.15 3.11 1zpuD1 PHE 356 HB3 0.09 0.06 -0.38 -0.04 3.06 2.79 1zpuD1 PHE 356 HD2 0.06 0.02 -0.49 -0.04 7.28 6.82 1zpuD1 PHE 356 HE2 0.06 0.04 -0.15 -0.04 7.38 7.29 1zpuD1 PHE 356 HZ 0.11 -0.03 -0.22 -0.04 7.32 7.14 1zpuD1 PHE 357 H 0.37 0.69 0.28 -0.55 8.34 9.12 1zpuD1 PHE 357 HA 0.17 0.17 0.76 -0.75 4.62 4.97 1zpuD1 PHE 357 HB2 0.34 0.14 0.17 -0.04 3.15 3.76 1zpuD1 PHE 357 HB3 0.20 -0.07 -0.02 -0.04 3.06 3.13 1zpuD1 PHE 357 HD2 0.11 0.08 -0.22 -0.04 7.28 7.21 1zpuD1 PHE 357 HE2 -0.07 0.03 -0.22 -0.04 7.38 7.07 1zpuD1 PHE 357 HZ -0.04 -0.05 -0.25 -0.04 7.32 6.94 1zpuD1 ASN 358 H 0.32 0.41 0.22 -0.55 8.53 8.93 1zpuD1 ASN 358 HA 0.16 -0.01 0.39 -0.75 4.76 4.55 1zpuD1 ASN 358 HB2 0.28 0.11 0.26 -0.04 2.88 3.50 1zpuD1 ASN 358 HB3 0.14 -0.00 0.23 -0.04 2.79 3.12 1zpuD1 ASN 358 HD21 0.19 0.36 0.18 -0.04 7.03 7.71 1zpuD1 ASN 358 HD22 0.39 -0.01 0.01 -0.04 7.74 8.09 1zpuD1 ASN 359 H 0.12 0.12 0.21 -0.55 8.53 8.44 1zpuD1 ASN 359 HA 0.01 0.23 0.80 -0.75 4.76 5.05 1zpuD1 ASN 359 HB2 -0.01 -0.01 0.16 -0.04 2.88 2.97 1zpuD1 ASN 359 HB3 0.01 -0.03 -0.00 -0.04 2.79 2.72 1zpuD1 ASN 359 HD21 -0.01 -0.01 0.02 -0.04 7.03 7.00 1zpuD1 ASN 359 HD22 -0.00 -0.03 0.05 -0.04 7.74 7.72 1zpuD1 ILE 360 H 0.31 0.57 -0.20 -0.55 8.25 8.38 1zpuD1 ILE 360 HA 0.17 0.13 0.99 -0.75 4.18 4.71 1zpuD1 ILE 360 HB -0.07 0.08 0.14 -0.04 1.89 2.00 1zpuD1 ILE 360 HG12 -0.07 0.04 0.01 -0.04 1.49 1.43 1zpuD1 ILE 360 HG13 -0.07 -0.16 -0.37 -0.04 1.21 0.57 1zpuD1 ILE 360 HG23 0.07 -0.03 -0.29 -0.04 0.93 0.65 1zpuD1 ILE 360 HD13 -0.50 -0.03 0.05 -0.04 0.88 0.36 1zpuD1 THR 361 H 0.04 0.11 0.16 -0.55 8.28 8.03 1zpuD1 THR 361 HA -0.09 0.34 1.02 -0.75 4.39 4.91 1zpuD1 THR 361 HB -0.35 -0.17 0.15 -0.04 4.32 3.91 1zpuD1 THR 361 HG23 -0.23 0.03 -0.01 -0.04 1.22 0.97 1zpuD1 TYR 362 H 0.23 0.64 0.34 -0.55 8.29 8.94 1zpuD1 TYR 362 HA 0.12 0.01 0.36 -0.75 4.56 4.30 1zpuD1 TYR 362 HB2 0.27 0.29 0.08 -0.04 3.06 3.66 1zpuD1 TYR 362 HB3 0.18 -0.10 0.10 -0.04 2.98 3.12 1zpuD1 TYR 362 HD2 0.20 0.09 -0.16 -0.04 7.15 7.23 1zpuD1 TYR 362 HE2 0.04 -0.02 -0.10 -0.04 6.85 6.74 1zpuD1 THR 363 H -0.45 0.50 0.33 -0.55 8.28 8.11 1zpuD1 THR 363 HA -0.29 0.08 0.88 -0.75 4.39 4.30 1zpuD1 THR 363 HB -0.22 -0.01 0.15 -0.04 4.32 4.20 1zpuD1 THR 363 HG23 -0.17 0.02 -0.14 -0.04 1.22 0.89 1zpuD1 ALA 364 H -0.34 0.11 0.02 -0.55 8.40 7.64 1zpuD1 ALA 364 HA -0.37 0.06 0.32 -0.75 4.34 3.60 1zpuD1 ALA 364 HB3 -0.26 0.00 0.03 -0.04 1.41 1.14 1zpuD1 PRO 365 HA -0.15 0.09 0.59 -0.51 4.44 4.46 1zpuD1 PRO 365 HB2 -0.01 -0.17 0.10 -0.04 2.28 2.16 1zpuD1 PRO 365 HB3 -0.04 0.07 0.14 -0.04 2.02 2.15 1zpuD1 PRO 365 HG2 0.10 0.03 -0.06 -0.04 2.03 2.05 1zpuD1 PRO 365 HG3 0.07 0.07 0.12 -0.04 2.03 2.24 1zpuD1 PRO 365 HD2 0.04 0.05 0.19 -0.04 3.68 3.92 1zpuD1 PRO 365 HD3 -0.05 0.17 0.18 -0.04 3.65 3.91 1zpuD1 LYS 366 H -0.07 0.04 0.13 -0.55 8.42 7.96 1zpuD1 LYS 366 HA -0.10 0.22 0.54 -0.75 4.32 4.23 1zpuD1 LYS 366 HB2 -0.03 -0.21 0.12 -0.04 1.87 1.71 1zpuD1 LYS 366 HB3 -0.01 0.03 0.10 -0.04 1.79 1.87 1zpuD1 LYS 366 HG2 -0.06 0.09 0.03 -0.04 1.46 1.47 1zpuD1 LYS 366 HG3 -0.09 0.01 -0.02 -0.04 1.46 1.32 1zpuD1 LYS 366 HD2 -0.04 -0.10 -0.02 -0.04 1.69 1.49 1zpuD1 LYS 366 HD3 -0.03 0.00 0.02 -0.04 1.68 1.63 1zpuD1 LYS 366 HE2 -0.04 0.01 0.00 -0.04 2.99 2.92 1zpuD1 LYS 366 HE3 -0.06 0.01 -0.07 -0.04 2.99 2.82 1zpuD1 VAL 367 H 0.04 0.12 -0.18 -0.55 8.24 7.67 1zpuD1 VAL 367 HA 0.13 0.32 0.67 -0.75 4.13 4.50 1zpuD1 VAL 367 HB 0.03 -0.19 -0.02 -0.04 2.12 1.89 1zpuD1 VAL 367 HG13 0.03 0.12 -0.34 -0.04 0.97 0.74 1zpuD1 VAL 367 HG23 0.02 -0.04 -0.27 -0.04 0.95 0.63 1zpuD1 PRO 368 HA 0.17 0.21 0.24 -0.51 4.44 4.54 1zpuD1 PRO 368 HB2 -0.02 -0.11 -0.28 -0.04 2.28 1.83 1zpuD1 PRO 368 HB3 -0.06 -0.06 -0.33 -0.04 2.02 1.53 1zpuD1 PRO 368 HG2 -0.09 0.02 -0.23 -0.04 2.03 1.69 1zpuD1 PRO 368 HG3 -0.22 0.05 -0.09 -0.04 2.03 1.73 1zpuD1 PRO 368 HD2 0.04 0.17 0.09 -0.04 3.68 3.94 1zpuD1 PRO 368 HD3 0.15 0.24 0.06 -0.04 3.65 4.05 1zpuD1 THR 369 H 0.05 0.48 -0.03 -0.55 8.28 8.23 1zpuD1 THR 369 HA 0.13 0.07 0.31 -0.75 4.39 4.14 1zpuD1 THR 369 HB -0.08 0.06 0.17 -0.04 4.32 4.43 1zpuD1 THR 369 HG23 -0.07 -0.01 -0.09 -0.04 1.22 1.00 1zpuD1 LEU 370 H -0.06 0.64 -0.11 -0.55 8.37 8.30 1zpuD1 LEU 370 HA -0.06 -0.00 0.29 -0.75 4.35 3.83 1zpuD1 LEU 370 HB2 -0.13 0.07 0.13 -0.04 1.64 1.66 1zpuD1 LEU 370 HB3 -0.07 -0.03 -0.03 -0.04 1.64 1.48 1zpuD1 LEU 370 HG -0.06 0.01 -0.24 -0.04 1.64 1.30 1zpuD1 LEU 370 HD13 -0.11 -0.01 -0.03 -0.04 0.93 0.74 1zpuD1 LEU 370 HD23 -0.09 0.04 -0.06 -0.04 0.89 0.74 1zpuD1 MET 371 H -0.01 0.13 -0.48 -0.55 8.47 7.56 1zpuD1 MET 371 HA -0.02 0.04 0.27 -0.75 4.52 4.06 1zpuD1 MET 371 HB2 0.01 0.11 -0.07 -0.04 2.15 2.16 1zpuD1 MET 371 HB3 0.00 -0.06 -0.17 -0.04 2.03 1.76 1zpuD1 MET 371 HG2 -0.01 0.05 -0.00 -0.04 2.63 2.63 1zpuD1 MET 371 HG3 -0.01 0.02 -0.01 -0.04 2.56 2.51 1zpuD1 MET 371 HE3 -0.00 -0.03 -0.04 -0.04 2.10 1.99 1zpuD1 THR 372 H 0.03 0.45 -0.41 -0.55 8.28 7.79 1zpuD1 THR 372 HA -0.03 0.31 0.47 -0.75 4.39 4.39 1zpuD1 THR 372 HB -0.08 -0.13 -0.09 -0.04 4.32 3.97 1zpuD1 THR 372 HG23 0.02 0.01 -0.20 -0.04 1.22 1.01 1zpuD1 VAL 373 H 0.09 0.46 -0.04 -0.55 8.24 8.19 1zpuD1 VAL 373 HA 0.03 -0.02 0.44 -0.75 4.13 3.82 1zpuD1 VAL 373 HB 0.12 -0.04 0.06 -0.04 2.12 2.23 1zpuD1 VAL 373 HG13 0.07 0.02 -0.01 -0.04 0.97 1.01 1zpuD1 VAL 373 HG23 -0.04 0.00 -0.12 -0.04 0.95 0.75 1zpuD1 LEU 374 H -0.01 0.52 -0.33 -0.55 8.37 8.00 1zpuD1 LEU 374 HA -0.01 0.07 0.49 -0.75 4.35 4.14 1zpuD1 LEU 374 HB2 -0.02 0.08 0.03 -0.04 1.64 1.68 1zpuD1 LEU 374 HB3 -0.03 -0.06 0.12 -0.04 1.64 1.63 1zpuD1 LEU 374 HG -0.04 0.10 -0.04 -0.04 1.64 1.61 1zpuD1 LEU 374 HD13 -0.05 -0.04 -0.05 -0.04 0.93 0.75 1zpuD1 LEU 374 HD23 -0.04 -0.00 -0.15 -0.04 0.89 0.65 1zpuD1 SER 375 H -0.02 0.35 -0.58 -0.55 8.46 7.66 1zpuD1 SER 375 HA -0.01 0.09 0.75 -0.75 4.49 4.56 1zpuD1 SER 375 HB2 -0.01 -0.12 0.18 -0.04 3.95 3.95 1zpuD1 SER 375 HB3 -0.01 -0.01 -0.07 -0.04 3.93 3.79 1zpuD1 SER 376 H -0.02 0.25 0.00 -0.55 8.46 8.15 1zpuD1 SER 376 HA -0.03 0.18 0.82 -0.75 4.49 4.71 1zpuD1 SER 376 HB2 -0.08 -0.12 -0.06 -0.04 3.95 3.65 1zpuD1 SER 376 HB3 -0.11 0.11 -0.04 -0.04 3.93 3.85 1zpuD1 GLY 377 H 0.02 0.18 -0.18 -0.55 8.43 7.90 1zpuD1 GLY 377 HA2 0.06 0.11 0.26 -0.51 4.01 3.93 1zpuD1 GLY 377 HA3 0.04 0.02 0.37 -0.51 4.01 3.94 1zpuD1 ASP 378 H 0.07 0.22 0.23 -0.55 8.40 8.36 1zpuD1 ASP 378 HA 0.34 0.11 0.44 -0.75 4.63 4.77 1zpuD1 ASP 378 HB2 0.06 0.05 0.05 -0.04 2.71 2.82 1zpuD1 ASP 378 HB3 0.04 -0.01 0.14 -0.04 2.70 2.84 1zpuD1 GLN 379 H 0.06 0.49 -0.38 -0.55 8.47 8.10 1zpuD1 GLN 379 HA 0.07 0.11 0.67 -0.75 4.36 4.46 1zpuD1 GLN 379 HB2 0.01 0.09 0.07 -0.04 2.15 2.28 1zpuD1 GLN 379 HB3 -0.04 0.05 0.03 -0.04 2.02 2.02 1zpuD1 GLN 379 HG2 -0.01 -0.07 0.10 -0.04 2.40 2.38 1zpuD1 GLN 379 HG3 0.02 -0.01 -0.01 -0.04 2.39 2.34 1zpuD1 GLN 379 HE21 -0.02 0.09 -0.05 -0.04 6.97 6.94 1zpuD1 GLN 379 HE22 -0.02 -0.08 -0.01 -0.04 7.69 7.54 1zpuD1 ALA 380 H 0.03 0.27 -0.49 -0.55 8.40 7.66 1zpuD1 ALA 380 HA -0.07 0.14 0.29 -0.75 4.34 3.94 1zpuD1 ALA 380 HB3 -0.20 0.02 -0.03 -0.04 1.41 1.15 1zpuD1 ASN 381 H -0.02 0.13 -0.46 -0.55 8.53 7.64 1zpuD1 ASN 381 HA -0.09 0.13 0.56 -0.75 4.76 4.60 1zpuD1 ASN 381 HB2 0.19 -0.03 0.00 -0.04 2.88 3.01 1zpuD1 ASN 381 HB3 0.17 0.05 -0.05 -0.04 2.79 2.92 1zpuD1 ASN 381 HD21 0.11 -0.02 0.00 -0.04 7.03 7.08 1zpuD1 ASN 381 HD22 0.15 0.03 -0.03 -0.04 7.74 7.84 1zpuD1 ASN 382 H 0.03 0.33 -0.35 -0.55 8.53 8.00 1zpuD1 ASN 382 HA 0.05 0.07 0.73 -0.75 4.76 4.85 1zpuD1 ASN 382 HB2 0.03 0.00 0.08 -0.04 2.88 2.94 1zpuD1 ASN 382 HB3 -0.01 0.18 0.18 -0.04 2.79 3.10 1zpuD1 ASN 382 HD21 -0.01 0.00 -0.00 -0.04 7.03 6.98 1zpuD1 ASN 382 HD22 -0.02 0.09 0.02 -0.04 7.74 7.79 1zpuD1 SER 383 H 0.06 0.19 0.17 -0.55 8.46 8.34 1zpuD1 SER 383 HA 0.27 0.13 0.18 -0.75 4.49 4.32 1zpuD1 SER 383 HB2 0.03 0.11 0.06 -0.04 3.95 4.11 1zpuD1 SER 383 HB3 0.06 0.01 0.09 -0.04 3.93 4.05 1zpuD1 GLU 384 H 0.02 0.04 -0.34 -0.55 8.60 7.78 1zpuD1 GLU 384 HA 0.00 0.07 0.29 -0.75 4.29 3.90 1zpuD1 GLU 384 HB2 -0.00 -0.04 0.08 -0.04 2.09 2.09 1zpuD1 GLU 384 HB3 -0.02 0.09 -0.00 -0.04 1.99 2.01 1zpuD1 GLU 384 HG2 -0.02 -0.04 0.03 -0.04 2.34 2.27 1zpuD1 GLU 384 HG3 -0.01 0.00 0.04 -0.04 2.34 2.33 1zpuD1 ILE 385 H -0.09 0.33 -0.28 -0.55 8.25 7.67 1zpuD1 ILE 385 HA -0.12 0.11 0.34 -0.75 4.18 3.76 1zpuD1 ILE 385 HB -0.25 0.02 0.09 -0.04 1.89 1.72 1zpuD1 ILE 385 HG12 -0.35 0.30 0.04 -0.04 1.49 1.44 1zpuD1 ILE 385 HG13 -1.06 -0.02 -0.28 -0.04 1.21 -0.19 1zpuD1 ILE 385 HG23 -0.11 0.03 0.05 -0.04 0.93 0.86 1zpuD1 ILE 385 HD13 -0.48 -0.04 -0.20 -0.04 0.88 0.12 1zpuD1 TYR 386 H 0.02 0.36 -0.42 -0.55 8.29 7.70 1zpuD1 TYR 386 HA -0.03 0.09 0.58 -0.75 4.56 4.45 1zpuD1 TYR 386 HB2 -0.03 0.16 0.03 -0.04 3.06 3.18 1zpuD1 TYR 386 HB3 -0.02 -0.06 0.07 -0.04 2.98 2.93 1zpuD1 TYR 386 HD2 -0.04 0.01 -0.05 -0.04 7.15 7.03 1zpuD1 TYR 386 HE2 -0.07 0.06 -0.15 -0.04 6.85 6.65 1zpuD1 GLY 387 H 0.02 0.35 -0.23 -0.55 8.43 8.02 1zpuD1 GLY 387 HA2 -0.02 -0.04 0.33 -0.51 4.01 3.77 1zpuD1 GLY 387 HA3 -0.00 0.16 0.75 -0.51 4.01 4.40 1zpuD1 SER 388 H -0.03 0.07 0.19 -0.55 8.46 8.14 1zpuD1 SER 388 HA -0.04 0.23 0.83 -0.75 4.49 4.75 1zpuD1 SER 388 HB2 -0.04 0.05 0.10 -0.04 3.95 4.02 1zpuD1 SER 388 HB3 -0.03 0.03 0.08 -0.04 3.93 3.97 1zpuD1 ASN 389 H -0.05 0.06 0.06 -0.55 8.53 8.05 1zpuD1 ASN 389 HA -0.05 0.23 0.87 -0.75 4.76 5.05 1zpuD1 ASN 389 HB2 -0.07 -0.15 0.11 -0.04 2.88 2.73 1zpuD1 ASN 389 HB3 -0.11 0.23 0.26 -0.04 2.79 3.13 1zpuD1 ASN 389 HD21 -0.04 -0.04 0.18 -0.04 7.03 7.10 1zpuD1 ASN 389 HD22 -0.05 0.09 0.19 -0.04 7.74 7.93 1zpuD1 THR 390 H -0.01 0.04 -0.44 -0.55 8.28 7.33 1zpuD1 THR 390 HA -0.08 0.22 0.73 -0.75 4.39 4.50 1zpuD1 THR 390 HB -0.01 -0.16 -0.06 -0.04 4.32 4.04 1zpuD1 THR 390 HG23 0.09 0.07 -0.24 -0.04 1.22 1.10 1zpuD1 HIS 391 H 0.06 -0.01 -0.14 -0.55 8.41 7.77 1zpuD1 HIS 391 HA -0.07 0.04 0.29 -0.75 4.63 4.13 1zpuD1 HIS 391 HB2 0.22 0.04 -0.16 -0.04 3.26 3.33 1zpuD1 HIS 391 HB3 0.26 -0.03 0.36 -0.04 3.20 3.75 1zpuD1 HIS 391 HD2 -0.28 0.02 -0.12 -0.04 6.97 6.55 1zpuD1 HIS 391 HE1 0.29 0.04 -0.19 -0.04 7.75 7.84 1zpuD1 THR 392 H -0.07 0.12 -0.04 -0.55 8.28 7.74 1zpuD1 THR 392 HA 0.01 0.37 0.93 -0.75 4.39 4.94 1zpuD1 THR 392 HB -0.01 0.01 0.01 -0.04 4.32 4.28 1zpuD1 THR 392 HG23 -0.28 -0.03 -0.22 -0.04 1.22 0.65 1zpuD1 PHE 393 H 0.11 0.72 0.44 -0.55 8.34 9.06 1zpuD1 PHE 393 HA 0.04 0.13 0.89 -0.75 4.62 4.93 1zpuD1 PHE 393 HB2 -0.08 -0.00 0.05 -0.04 3.15 3.08 1zpuD1 PHE 393 HB3 -0.04 0.00 -0.02 -0.04 3.06 2.95 1zpuD1 PHE 393 HD2 0.01 0.04 -0.07 -0.04 7.28 7.23 1zpuD1 PHE 393 HE2 -0.15 0.01 -0.08 -0.04 7.38 7.12 1zpuD1 PHE 393 HZ 0.19 -0.01 -0.08 -0.04 7.32 7.38 1zpuD1 ILE 394 H 0.19 0.17 0.16 -0.55 8.25 8.21 1zpuD1 ILE 394 HA -0.01 0.30 1.14 -0.75 4.18 4.85 1zpuD1 ILE 394 HB 0.06 -0.05 0.13 -0.04 1.89 1.99 1zpuD1 ILE 394 HG12 -0.17 0.06 -0.09 -0.04 1.49 1.25 1zpuD1 ILE 394 HG13 -0.04 -0.10 -0.28 -0.04 1.21 0.75 1zpuD1 ILE 394 HG23 -0.01 0.00 -0.08 -0.04 0.93 0.80 1zpuD1 ILE 394 HD13 0.13 0.02 -0.26 -0.04 0.88 0.72 1zpuD1 LEU 395 H 0.03 0.84 0.35 -0.55 8.37 9.05 1zpuD1 LEU 395 HA 0.13 0.13 0.85 -0.75 4.35 4.71 1zpuD1 LEU 395 HB2 0.06 -0.09 0.04 -0.04 1.64 1.60 1zpuD1 LEU 395 HB3 -0.02 0.03 -0.01 -0.04 1.64 1.59 1zpuD1 LEU 395 HG 0.05 0.02 -0.29 -0.04 1.64 1.38 1zpuD1 LEU 395 HD13 0.07 0.01 -0.18 -0.04 0.93 0.79 1zpuD1 LEU 395 HD23 -0.21 0.01 -0.33 -0.04 0.89 0.32 1zpuD1 GLU 396 H 0.06 0.13 0.15 -0.55 8.60 8.40 1zpuD1 GLU 396 HA 0.05 0.14 0.66 -0.75 4.29 4.39 1zpuD1 GLU 396 HB2 0.02 0.03 0.14 -0.04 2.09 2.24 1zpuD1 GLU 396 HB3 0.02 -0.04 0.07 -0.04 1.99 1.99 1zpuD1 GLU 396 HG2 0.04 0.07 -0.05 -0.04 2.34 2.36 1zpuD1 GLU 396 HG3 0.02 0.04 0.04 -0.04 2.34 2.40 1zpuD1 LYS 397 H 0.05 0.11 0.19 -0.55 8.42 8.22 1zpuD1 LYS 397 HA 0.05 0.03 0.35 -0.75 4.32 4.00 1zpuD1 LYS 397 HB2 0.03 0.09 0.03 -0.04 1.87 1.98 1zpuD1 LYS 397 HB3 0.05 0.00 0.15 -0.04 1.79 1.95 1zpuD1 LYS 397 HG2 0.04 0.04 0.09 -0.04 1.46 1.59 1zpuD1 LYS 397 HG3 0.03 -0.14 0.13 -0.04 1.46 1.45 1zpuD1 LYS 397 HD2 0.01 -0.10 0.02 -0.04 1.69 1.58 1zpuD1 LYS 397 HD3 0.02 0.07 0.01 -0.04 1.68 1.73 1zpuD1 LYS 397 HE2 0.01 0.04 0.00 -0.04 2.99 3.00 1zpuD1 LYS 397 HE3 0.02 0.02 0.02 -0.04 2.99 3.00 1zpuD1 ASP 398 H -0.00 -0.04 -0.02 -0.55 8.40 7.78 1zpuD1 ASP 398 HA -0.02 0.53 0.90 -0.75 4.63 5.29 1zpuD1 ASP 398 HB2 -0.01 -0.09 0.01 -0.04 2.71 2.57 1zpuD1 ASP 398 HB3 -0.03 -0.02 0.14 -0.04 2.70 2.75 1zpuD1 GLU 399 H -0.04 0.32 -0.05 -0.55 8.60 8.29 1zpuD1 GLU 399 HA -0.08 0.05 0.24 -0.75 4.29 3.74 1zpuD1 GLU 399 HB2 -0.06 0.02 0.06 -0.04 2.09 2.07 1zpuD1 GLU 399 HB3 -0.03 -0.07 0.07 -0.04 1.99 1.92 1zpuD1 GLU 399 HG2 -0.03 0.22 0.13 -0.04 2.34 2.61 1zpuD1 GLU 399 HG3 -0.13 0.03 -0.22 -0.04 2.34 1.98 1zpuD1 ILE 400 H -0.13 0.11 0.22 -0.55 8.25 7.90 1zpuD1 ILE 400 HA -0.39 0.21 0.91 -0.75 4.18 4.16 1zpuD1 ILE 400 HB -0.13 -0.02 0.14 -0.04 1.89 1.84 1zpuD1 ILE 400 HG12 -0.53 0.01 -0.05 -0.04 1.49 0.88 1zpuD1 ILE 400 HG13 -0.24 0.01 -0.04 -0.04 1.21 0.89 1zpuD1 ILE 400 HG23 -0.16 0.04 -0.23 -0.04 0.93 0.54 1zpuD1 ILE 400 HD13 -0.04 0.02 -0.06 -0.04 0.88 0.76 1zpuD1 VAL 401 H -0.63 0.78 0.39 -0.55 8.24 8.23 1zpuD1 VAL 401 HA -0.32 0.18 0.94 -0.75 4.13 4.19 1zpuD1 VAL 401 HB -1.60 0.04 0.05 -0.04 2.12 0.56 1zpuD1 VAL 401 HG13 -0.48 -0.00 -0.22 -0.04 0.97 0.23 1zpuD1 VAL 401 HG23 -0.41 0.00 -0.16 -0.04 0.95 0.34 1zpuD1 GLU 402 H -0.25 0.72 0.42 -0.55 8.60 8.95 1zpuD1 GLU 402 HA -0.20 0.34 1.16 -0.75 4.29 4.84 1zpuD1 GLU 402 HB2 -0.15 0.00 -0.03 -0.04 2.09 1.87 1zpuD1 GLU 402 HB3 -0.14 -0.07 0.17 -0.04 1.99 1.91 1zpuD1 GLU 402 HG2 -0.19 -0.08 -0.32 -0.04 2.34 1.71 1zpuD1 GLU 402 HG3 -0.23 0.13 -0.06 -0.04 2.34 2.14 1zpuD1 ILE 403 H -0.19 0.60 0.28 -0.55 8.25 8.38 1zpuD1 ILE 403 HA -0.31 0.23 1.06 -0.75 4.18 4.40 1zpuD1 ILE 403 HB -0.33 -0.03 0.10 -0.04 1.89 1.59 1zpuD1 ILE 403 HG12 -0.58 0.02 -0.08 -0.04 1.49 0.80 1zpuD1 ILE 403 HG13 -0.31 -0.07 -0.36 -0.04 1.21 0.43 1zpuD1 ILE 403 HG23 -0.64 -0.00 -0.20 -0.04 0.93 0.04 1zpuD1 ILE 403 HD13 -0.50 0.00 -0.17 -0.04 0.88 0.17 1zpuD1 VAL 404 H -0.20 0.91 0.37 -0.55 8.24 8.77 1zpuD1 VAL 404 HA -0.14 0.21 1.06 -0.75 4.13 4.51 1zpuD1 VAL 404 HB -0.05 -0.05 0.18 -0.04 2.12 2.16 1zpuD1 VAL 404 HG13 0.10 -0.00 -0.12 -0.04 0.97 0.90 1zpuD1 VAL 404 HG23 -0.14 -0.00 -0.14 -0.04 0.95 0.63 1zpuD1 LEU 405 H -0.13 0.68 0.35 -0.55 8.37 8.73 1zpuD1 LEU 405 HA -0.16 0.27 1.04 -0.75 4.35 4.75 1zpuD1 LEU 405 HB2 -0.40 0.00 -0.12 -0.04 1.64 1.09 1zpuD1 LEU 405 HB3 -1.06 -0.08 0.14 -0.04 1.64 0.59 1zpuD1 LEU 405 HG -0.26 0.07 -0.08 -0.04 1.64 1.33 1zpuD1 LEU 405 HD13 -1.01 -0.00 -0.15 -0.04 0.93 -0.27 1zpuD1 LEU 405 HD23 -0.41 -0.02 -0.27 -0.04 0.89 0.15 1zpuD1 ASN 406 H -0.03 0.75 0.38 -0.55 8.53 9.08 1zpuD1 ASN 406 HA 0.02 0.24 1.13 -0.75 4.76 5.39 1zpuD1 ASN 406 HB2 0.04 -0.05 0.16 -0.04 2.88 2.99 1zpuD1 ASN 406 HB3 0.04 0.09 -0.04 -0.04 2.79 2.85 1zpuD1 ASN 406 HD21 0.10 0.03 -0.08 -0.04 7.03 7.03 1zpuD1 ASN 406 HD22 0.05 0.00 -0.12 -0.04 7.74 7.63 1zpuD1 ASN 407 H 0.05 0.63 0.24 -0.55 8.53 8.91 1zpuD1 ASN 407 HA 0.07 -0.06 0.67 -0.75 4.76 4.69 1zpuD1 ASN 407 HB2 0.15 -0.06 0.03 -0.04 2.88 2.96 1zpuD1 ASN 407 HB3 0.17 -0.01 0.18 -0.04 2.79 3.09 1zpuD1 ASN 407 HD21 0.35 0.25 0.01 -0.04 7.03 7.59 1zpuD1 ASN 407 HD22 0.27 0.21 -0.02 -0.04 7.74 8.16 1zpuD1 GLN 408 H 0.07 0.61 0.49 -0.55 8.47 9.09 1zpuD1 GLN 408 HA 0.05 0.13 0.76 -0.75 4.36 4.55 1zpuD1 GLN 408 HB2 0.05 -0.01 0.07 -0.04 2.15 2.22 1zpuD1 GLN 408 HB3 0.05 -0.04 0.06 -0.04 2.02 2.05 1zpuD1 GLN 408 HG2 0.02 -0.03 0.01 -0.04 2.40 2.35 1zpuD1 GLN 408 HG3 0.02 0.01 0.13 -0.04 2.39 2.50 1zpuD1 GLN 408 HE21 -0.01 -0.03 -0.08 -0.04 6.97 6.81 1zpuD1 GLN 408 HE22 -0.01 0.00 -0.01 -0.04 7.69 7.62 1zpuD1 ASP 409 H 0.12 0.02 0.05 -0.55 8.40 8.04 1zpuD1 ASP 409 HA 0.10 0.16 0.75 -0.75 4.63 4.90 1zpuD1 ASP 409 HB2 0.12 0.01 0.01 -0.04 2.71 2.81 1zpuD1 ASP 409 HB3 0.33 0.00 0.01 -0.04 2.70 3.00 1zpuD1 THR 410 H 0.11 0.18 0.15 -0.55 8.28 8.17 1zpuD1 THR 410 HA 0.12 0.16 0.51 -0.75 4.39 4.43 1zpuD1 THR 410 HB 0.08 -0.05 0.20 -0.04 4.32 4.51 1zpuD1 THR 410 HG23 0.08 0.03 0.02 -0.04 1.22 1.31 1zpuD1 GLY 411 H 0.18 0.01 -0.51 -0.55 8.43 7.57 1zpuD1 GLY 411 HA2 0.05 0.20 0.78 -0.51 4.01 4.53 1zpuD1 GLY 411 HA3 -0.02 0.05 0.19 -0.51 4.01 3.72 1zpuD1 THR 412 H -0.04 0.12 0.09 -0.55 8.28 7.90 1zpuD1 THR 412 HA 0.12 0.35 0.73 -0.75 4.39 4.83 1zpuD1 THR 412 HB 0.00 -0.08 0.07 -0.04 4.32 4.27 1zpuD1 THR 412 HG23 0.06 0.03 -0.16 -0.04 1.22 1.12 1zpuD1 HIS 413 H 0.32 0.41 0.17 -0.55 8.41 8.77 1zpuD1 HIS 413 HA 0.10 0.21 0.87 -0.75 4.63 5.05 1zpuD1 HIS 413 HB2 0.04 -0.04 -0.00 -0.04 3.26 3.23 1zpuD1 HIS 413 HB3 -0.34 -0.00 -0.06 -0.04 3.20 2.75 1zpuD1 HIS 413 HD2 0.22 0.11 -0.22 -0.04 6.97 7.03 1zpuD1 HIS 413 HE1 -0.13 0.02 -0.14 -0.04 7.75 7.46 1zpuD1 PRO 414 HA 0.30 0.20 0.61 -0.51 4.44 5.04 1zpuD1 PRO 414 HB2 0.12 0.14 -0.08 -0.04 2.28 2.42 1zpuD1 PRO 414 HB3 0.16 -0.04 -0.07 -0.04 2.02 2.02 1zpuD1 PRO 414 HG2 0.08 0.03 0.01 -0.04 2.03 2.10 1zpuD1 PRO 414 HG3 0.04 -0.04 0.01 -0.04 2.03 1.99 1zpuD1 PRO 414 HD2 0.05 -0.03 0.17 -0.04 3.68 3.84 1zpuD1 PRO 414 HD3 0.08 0.21 0.08 -0.04 3.65 3.98 1zpuD1 PHE 415 H 0.49 0.64 0.26 -0.55 8.34 9.17 1zpuD1 PHE 415 HA 0.00 0.19 0.87 -0.75 4.62 4.93 1zpuD1 PHE 415 HB2 0.41 0.04 0.05 -0.04 3.15 3.60 1zpuD1 PHE 415 HB3 -0.38 0.04 -0.14 -0.04 3.06 2.54 1zpuD1 PHE 415 HD2 0.02 0.05 -0.31 -0.04 7.28 6.99 1zpuD1 PHE 415 HE2 0.01 0.01 -0.14 -0.04 7.38 7.23 1zpuD1 PHE 415 HZ -0.20 -0.00 -0.13 -0.04 7.32 6.94 1zpuD1 HIS 416 H -0.11 0.77 0.37 -0.55 8.41 8.89 1zpuD1 HIS 416 HA 0.21 0.32 1.07 -0.75 4.63 5.48 1zpuD1 HIS 416 HB2 0.22 -0.05 -0.11 -0.04 3.26 3.28 1zpuD1 HIS 416 HB3 0.00 -0.00 0.02 -0.04 3.20 3.17 1zpuD1 HIS 416 HD2 0.19 -0.03 -0.20 -0.04 6.97 6.89 1zpuD1 HIS 416 HE1 -0.46 -0.06 -0.03 -0.04 7.75 7.16 1zpuD1 LEU 417 H -0.13 0.55 0.27 -0.55 8.37 8.52 1zpuD1 LEU 417 HA 0.07 0.20 1.05 -0.75 4.35 4.92 1zpuD1 LEU 417 HB2 0.29 -0.07 -0.10 -0.04 1.64 1.72 1zpuD1 LEU 417 HB3 0.27 0.03 0.11 -0.04 1.64 2.01 1zpuD1 LEU 417 HG -0.17 0.17 -0.29 -0.04 1.64 1.31 1zpuD1 LEU 417 HD13 -0.05 -0.01 -0.11 -0.04 0.93 0.72 1zpuD1 LEU 417 HD23 -0.67 -0.03 -0.19 -0.04 0.89 -0.04 1zpuD1 HIS 418 H 0.26 0.54 0.21 -0.55 8.41 8.88 1zpuD1 HIS 418 HA -0.08 0.04 0.57 -0.75 4.63 4.41 1zpuD1 HIS 418 HB2 0.38 -0.14 0.19 -0.04 3.26 3.66 1zpuD1 HIS 418 HB3 0.39 0.05 0.08 -0.04 3.20 3.67 1zpuD1 HIS 418 HD2 0.16 0.17 -0.05 -0.04 6.97 7.21 1zpuD1 HIS 418 HE1 -0.99 0.04 -0.10 -0.04 7.75 6.66 1zpuD1 GLY 419 H -0.27 0.18 0.07 -0.55 8.43 7.87 1zpuD1 GLY 419 HA2 -1.06 0.10 0.32 -0.51 4.01 2.87 1zpuD1 GLY 419 HA3 -2.42 0.06 0.25 -0.51 4.01 1.39 1zpuD1 HIS 420 H -0.20 0.31 -0.53 -0.55 8.41 7.45 1zpuD1 HIS 420 HA -0.60 0.12 0.80 -0.75 4.63 4.20 1zpuD1 HIS 420 HB2 -0.48 -0.01 -0.23 -0.04 3.26 2.50 1zpuD1 HIS 420 HB3 -0.30 0.02 -0.22 -0.04 3.20 2.66 1zpuD1 HIS 420 HD2 -0.74 0.14 -0.25 -0.04 6.97 6.07 1zpuD1 HIS 420 HE1 0.04 -0.12 0.12 -0.04 7.75 7.75 1zpuD1 ALA 421 H -0.11 0.18 0.09 -0.55 8.40 8.01 1zpuD1 ALA 421 HA -0.18 0.20 0.56 -0.75 4.34 4.17 1zpuD1 ALA 421 HB3 0.07 -0.00 0.01 -0.04 1.41 1.45 1zpuD1 PHE 422 H -0.94 0.44 0.15 -0.55 8.34 7.44 1zpuD1 PHE 422 HA 0.07 0.13 0.67 -0.75 4.62 4.73 1zpuD1 PHE 422 HB2 -0.00 0.03 -0.05 -0.04 3.15 3.08 1zpuD1 PHE 422 HB3 -0.14 -0.05 -0.13 -0.04 3.06 2.70 1zpuD1 PHE 422 HD2 -0.11 0.01 -0.34 -0.04 7.28 6.81 1zpuD1 PHE 422 HE2 -0.06 0.01 -0.21 -0.04 7.38 7.08 1zpuD1 PHE 422 HZ 0.00 -0.10 -0.50 -0.04 7.32 6.69 1zpuD1 GLN 423 H 0.25 0.74 0.42 -0.55 8.47 9.33 1zpuD1 GLN 423 HA 0.01 0.38 0.90 -0.75 4.36 4.90 1zpuD1 GLN 423 HB2 0.06 -0.01 0.28 -0.04 2.15 2.44 1zpuD1 GLN 423 HB3 -0.06 -0.02 -0.02 -0.04 2.02 1.88 1zpuD1 GLN 423 HG2 -0.12 0.18 -0.05 -0.04 2.40 2.37 1zpuD1 GLN 423 HG3 -0.07 -0.04 -0.01 -0.04 2.39 2.23 1zpuD1 GLN 423 HE21 -0.79 0.22 -0.14 -0.04 6.97 6.22 1zpuD1 GLN 423 HE22 -0.36 0.02 -0.12 -0.04 7.69 7.19 1zpuD1 THR 424 H 0.00 0.71 0.20 -0.55 8.28 8.64 1zpuD1 THR 424 HA 0.02 0.10 0.93 -0.75 4.39 4.69 1zpuD1 THR 424 HB 0.01 0.03 0.14 -0.04 4.32 4.46 1zpuD1 THR 424 HG23 0.21 -0.02 -0.18 -0.04 1.22 1.19 1zpuD1 ILE 425 H -0.07 0.53 0.37 -0.55 8.25 8.53 1zpuD1 ILE 425 HA 0.02 0.20 0.86 -0.75 4.18 4.51 1zpuD1 ILE 425 HB -0.48 -0.01 0.08 -0.04 1.89 1.44 1zpuD1 ILE 425 HG12 -0.36 0.07 -0.12 -0.04 1.49 1.03 1zpuD1 ILE 425 HG13 -0.63 -0.02 -0.15 -0.04 1.21 0.37 1zpuD1 ILE 425 HG23 -0.18 0.02 -0.16 -0.04 0.93 0.57 1zpuD1 ILE 425 HD13 -1.21 -0.01 -0.12 -0.04 0.88 -0.51 1zpuD1 GLN 426 H 0.01 0.37 0.30 -0.55 8.47 8.61 1zpuD1 GLN 426 HA 0.07 0.15 0.42 -0.75 4.36 4.24 1zpuD1 GLN 426 HB2 0.34 0.17 -0.02 -0.04 2.15 2.59 1zpuD1 GLN 426 HB3 0.02 -0.10 0.04 -0.04 2.02 1.94 1zpuD1 GLN 426 HG2 0.15 -0.09 -0.23 -0.04 2.40 2.19 1zpuD1 GLN 426 HG3 0.10 -0.01 -0.01 -0.04 2.39 2.42 1zpuD1 GLN 426 HE21 0.47 0.04 0.00 -0.04 6.97 7.43 1zpuD1 GLN 426 HE22 0.35 -0.06 -0.10 -0.04 7.69 7.84 1zpuD1 ARG 427 H -0.36 0.23 -0.02 -0.55 8.46 7.76 1zpuD1 ARG 427 HA 0.14 0.17 0.68 -0.75 4.34 4.58 1zpuD1 ARG 427 HB2 0.04 0.03 0.11 -0.04 1.90 2.03 1zpuD1 ARG 427 HB3 -0.21 -0.07 0.14 -0.04 1.80 1.62 1zpuD1 ARG 427 HG2 0.12 0.15 -0.05 -0.04 1.67 1.85 1zpuD1 ARG 427 HG3 0.17 0.11 0.14 -0.04 1.67 2.05 1zpuD1 ARG 427 HD2 -0.08 -0.09 0.05 -0.04 3.22 3.05 1zpuD1 ARG 427 HD3 0.04 -0.01 -0.02 -0.04 3.22 3.19 1zpuD1 ASP 428 H 0.13 0.38 0.19 -0.55 8.40 8.56 1zpuD1 ASP 428 HA 0.03 0.00 0.30 -0.75 4.63 4.20 1zpuD1 ASP 428 HB2 0.20 -0.02 0.14 -0.04 2.71 2.98 1zpuD1 ASP 428 HB3 0.25 0.04 0.10 -0.04 2.70 3.05 1zpuD1 ARG 429 H -0.06 0.05 0.15 -0.55 8.46 8.05 1zpuD1 ARG 429 HA -0.02 0.07 0.42 -0.75 4.34 4.05 1zpuD1 ARG 429 HB2 -0.12 -0.05 0.16 -0.04 1.90 1.85 1zpuD1 ARG 429 HB3 -0.09 -0.02 0.14 -0.04 1.80 1.79 1zpuD1 ARG 429 HG2 -0.40 -0.07 -0.01 -0.04 1.67 1.15 1zpuD1 ARG 429 HG3 -0.65 0.22 -0.40 -0.04 1.67 0.80 1zpuD1 ARG 429 HD2 -0.16 -0.01 0.02 -0.04 3.22 3.03 1zpuD1 ARG 429 HD3 -0.12 -0.04 0.02 -0.04 3.22 3.04 1zpuD1 THR 430 H -0.06 0.05 0.14 -0.55 8.28 7.86 1zpuD1 THR 430 HA 0.04 0.14 0.46 -0.75 4.39 4.28 1zpuD1 THR 430 HB -0.02 -0.04 0.04 -0.04 4.32 4.26 1zpuD1 THR 430 HG23 0.06 -0.00 -0.08 -0.04 1.22 1.16 1zpuD1 TYR 431 H 0.18 0.66 0.05 -0.55 8.29 8.62 1zpuD1 TYR 431 HA 0.07 0.05 0.76 -0.75 4.56 4.69 1zpuD1 TYR 431 HB2 0.14 0.12 0.02 -0.04 3.06 3.30 1zpuD1 TYR 431 HB3 0.15 0.03 -0.14 -0.04 2.98 2.98 1zpuD1 TYR 431 HD2 0.09 0.01 -0.12 -0.04 7.15 7.10 1zpuD1 TYR 431 HE2 -0.12 -0.08 -0.03 -0.04 6.85 6.58 1zpuD1 ASP 432 H 0.10 0.18 -0.09 -0.55 8.40 8.05 1zpuD1 ASP 432 HA 0.09 0.09 0.29 -0.75 4.63 4.34 1zpuD1 ASP 432 HB2 0.05 0.07 0.01 -0.04 2.71 2.80 1zpuD1 ASP 432 HB3 0.06 -0.00 0.14 -0.04 2.70 2.85 1zpuD1 ASP 433 H 0.09 0.23 0.22 -0.55 8.40 8.39 1zpuD1 ASP 433 HA 0.08 0.27 0.42 -0.75 4.63 4.65 1zpuD1 ASP 433 HB2 0.06 0.09 0.10 -0.04 2.71 2.92 1zpuD1 ASP 433 HB3 0.08 0.08 0.12 -0.04 2.70 2.95 1zpuD1 ALA 434 H 0.06 0.05 -0.16 -0.55 8.40 7.80 1zpuD1 ALA 434 HA 0.04 0.15 0.53 -0.75 4.34 4.30 1zpuD1 ALA 434 HB3 0.04 0.01 0.05 -0.04 1.41 1.46 1zpuD1 LEU 435 H 0.05 0.14 -0.38 -0.55 8.37 7.64 1zpuD1 LEU 435 HA 0.03 0.14 0.70 -0.75 4.35 4.48 1zpuD1 LEU 435 HB2 0.05 0.03 0.09 -0.04 1.64 1.77 1zpuD1 LEU 435 HB3 0.05 0.01 0.09 -0.04 1.64 1.75 1zpuD1 LEU 435 HG 0.03 0.00 -0.07 -0.04 1.64 1.56 1zpuD1 LEU 435 HD13 0.03 -0.02 -0.01 -0.04 0.93 0.89 1zpuD1 LEU 435 HD23 0.02 0.00 0.03 -0.04 0.89 0.91 1zpuD1 GLY 436 H 0.05 0.20 -0.63 -0.55 8.43 7.51 1zpuD1 GLY 436 HA2 0.04 0.09 0.24 -0.51 4.01 3.87 1zpuD1 GLY 436 HA3 0.04 0.07 0.53 -0.51 4.01 4.14 1zpuD1 GLU 437 H 0.09 0.26 -0.12 -0.55 8.60 8.28 1zpuD1 GLU 437 HA 0.11 0.06 0.45 -0.75 4.29 4.16 1zpuD1 GLU 437 HB2 0.19 -0.08 -0.40 -0.04 2.09 1.75 1zpuD1 GLU 437 HB3 0.28 0.10 -0.10 -0.04 1.99 2.23 1zpuD1 GLU 437 HG2 0.14 0.03 -0.11 -0.04 2.34 2.36 1zpuD1 GLU 437 HG3 0.11 -0.00 -0.18 -0.04 2.34 2.23 1zpuD1 VAL 438 H 0.07 0.07 0.11 -0.55 8.24 7.94 1zpuD1 VAL 438 HA 0.02 0.16 0.73 -0.75 4.13 4.28 1zpuD1 VAL 438 HB -0.09 0.07 0.13 -0.04 2.12 2.20 1zpuD1 VAL 438 HG13 -0.01 0.00 -0.05 -0.04 0.97 0.87 1zpuD1 VAL 438 HG23 -0.15 -0.00 -0.02 -0.04 0.95 0.74 1zpuD1 PRO 439 HA -0.01 0.36 0.62 -0.51 4.44 4.90 1zpuD1 PRO 439 HB2 -0.05 -0.10 -0.03 -0.04 2.28 2.06 1zpuD1 PRO 439 HB3 0.02 0.26 0.17 -0.04 2.02 2.43 1zpuD1 PRO 439 HG2 -0.01 -0.01 0.13 -0.04 2.03 2.10 1zpuD1 PRO 439 HG3 0.03 0.07 0.08 -0.04 2.03 2.17 1zpuD1 PRO 439 HD2 -0.07 0.04 0.20 -0.04 3.68 3.81 1zpuD1 PRO 439 HD3 -0.01 0.09 0.23 -0.04 3.65 3.92 1zpuD1 HIS 440 H -0.08 0.58 0.29 -0.55 8.41 8.66 1zpuD1 HIS 440 HA -0.15 0.07 0.87 -0.75 4.63 4.66 1zpuD1 HIS 440 HB2 -0.84 0.02 0.14 -0.04 3.26 2.54 1zpuD1 HIS 440 HB3 -0.20 0.02 -0.04 -0.04 3.20 2.94 1zpuD1 HIS 440 HD2 -0.11 -0.03 -0.00 -0.04 6.97 6.78 1zpuD1 HIS 440 HE1 -0.12 -0.09 -0.05 -0.04 7.75 7.45 1zpuD1 SER 441 H -0.01 0.10 0.03 -0.55 8.46 8.04 1zpuD1 SER 441 HA 0.09 0.10 0.57 -0.75 4.49 4.50 1zpuD1 SER 441 HB2 0.02 -0.03 0.00 -0.04 3.95 3.90 1zpuD1 SER 441 HB3 0.06 0.11 0.00 -0.04 3.93 4.06 1zpuD1 PHE 442 H 0.23 0.08 0.06 -0.55 8.34 8.16 1zpuD1 PHE 442 HA 0.09 0.09 0.57 -0.75 4.62 4.63 1zpuD1 PHE 442 HB2 0.07 0.01 -0.02 -0.04 3.15 3.17 1zpuD1 PHE 442 HB3 0.04 -0.04 0.03 -0.04 3.06 3.04 1zpuD1 PHE 442 HD2 0.07 -0.03 -0.15 -0.04 7.28 7.13 1zpuD1 PHE 442 HE2 -0.07 0.02 -0.17 -0.04 7.38 7.11 1zpuD1 PHE 442 HZ -0.04 0.04 -0.16 -0.04 7.32 7.12 1zpuD1 ASP 443 H -0.40 0.30 0.09 -0.55 8.40 7.84 1zpuD1 ASP 443 HA -0.30 0.21 0.84 -0.75 4.63 4.62 1zpuD1 ASP 443 HB2 -0.10 0.08 -0.03 -0.04 2.71 2.63 1zpuD1 ASP 443 HB3 -0.14 0.26 0.23 -0.04 2.70 3.01 1zpuD1 PRO 444 HA -0.10 0.11 0.29 -0.51 4.44 4.23 1zpuD1 PRO 444 HB2 0.09 0.04 -0.07 -0.04 2.28 2.30 1zpuD1 PRO 444 HB3 0.22 0.03 0.02 -0.04 2.02 2.25 1zpuD1 PRO 444 HG2 -0.02 0.00 0.01 -0.04 2.03 1.98 1zpuD1 PRO 444 HG3 0.05 0.05 0.01 -0.04 2.03 2.10 1zpuD1 PRO 444 HD2 -0.15 0.10 0.18 -0.04 3.68 3.77 1zpuD1 PRO 444 HD3 -0.16 0.19 -0.02 -0.04 3.65 3.62 1zpuD1 ASP 445 H -0.10 0.03 -0.41 -0.55 8.40 7.38 1zpuD1 ASP 445 HA -0.02 0.14 0.58 -0.75 4.63 4.57 1zpuD1 ASP 445 HB2 -0.05 -0.04 -0.01 -0.04 2.71 2.57 1zpuD1 ASP 445 HB3 -0.04 0.02 -0.08 -0.04 2.70 2.55 1zpuD1 ASN 446 H -0.10 0.25 -0.35 -0.55 8.53 7.79 1zpuD1 ASN 446 HA -0.16 0.14 0.80 -0.75 4.76 4.78 1zpuD1 ASN 446 HB2 -0.06 0.03 -0.16 -0.04 2.88 2.65 1zpuD1 ASN 446 HB3 -0.05 -0.07 0.05 -0.04 2.79 2.68 1zpuD1 ASN 446 HD21 -0.00 -0.02 -0.08 -0.04 7.03 6.89 1zpuD1 ASN 446 HD22 -0.01 -0.02 -0.03 -0.04 7.74 7.64 1zpuD1 HIS 447 H -0.38 0.32 0.06 -0.55 8.41 7.86 1zpuD1 HIS 447 HA 0.02 0.06 0.58 -0.75 4.63 4.53 1zpuD1 HIS 447 HB2 0.20 0.02 0.02 -0.04 3.26 3.46 1zpuD1 HIS 447 HB3 0.01 0.05 -0.13 -0.04 3.20 3.09 1zpuD1 HIS 447 HD2 -0.15 0.07 -0.26 -0.04 6.97 6.59 1zpuD1 HIS 447 HE1 -0.77 -0.09 -0.06 -0.04 7.75 6.80 1zpuD1 PRO 448 HA -0.00 -0.00 0.50 -0.51 4.44 4.42 1zpuD1 PRO 448 HB2 0.13 0.12 -0.11 -0.04 2.28 2.38 1zpuD1 PRO 448 HB3 0.08 0.01 0.09 -0.04 2.02 2.16 1zpuD1 PRO 448 HG2 0.10 0.01 0.05 -0.04 2.03 2.15 1zpuD1 PRO 448 HG3 0.07 0.02 0.07 -0.04 2.03 2.14 1zpuD1 PRO 448 HD2 0.21 0.09 0.18 -0.04 3.68 4.11 1zpuD1 PRO 448 HD3 0.10 0.11 0.12 -0.04 3.65 3.95 1zpuD1 ALA 449 H -0.00 0.03 0.15 -0.55 8.40 8.02 1zpuD1 ALA 449 HA -0.13 0.05 0.52 -0.75 4.34 4.02 1zpuD1 ALA 449 HB3 0.00 -0.00 0.10 -0.04 1.41 1.47 1zpuD1 PHE 450 H -0.22 0.04 0.15 -0.55 8.34 7.75 1zpuD1 PHE 450 HA 0.15 0.21 0.52 -0.75 4.62 4.74 1zpuD1 PHE 450 HB2 0.06 -0.06 0.02 -0.04 3.15 3.12 1zpuD1 PHE 450 HB3 0.05 0.08 0.10 -0.04 3.06 3.25 1zpuD1 PHE 450 HD2 0.08 0.12 -0.03 -0.04 7.28 7.40 1zpuD1 PHE 450 HE2 -0.04 -0.06 -0.10 -0.04 7.38 7.15 1zpuD1 PHE 450 HZ -0.32 -0.05 -0.11 -0.04 7.32 6.80 1zpuD1 PRO 451 HA 0.09 0.02 0.51 -0.51 4.44 4.55 1zpuD1 PRO 451 HB2 -0.05 -0.05 -0.20 -0.04 2.28 1.95 1zpuD1 PRO 451 HB3 -0.04 0.04 0.09 -0.04 2.02 2.07 1zpuD1 PRO 451 HG2 -0.05 -0.02 0.09 -0.04 2.03 2.01 1zpuD1 PRO 451 HG3 -0.25 0.13 0.16 -0.04 2.03 2.03 1zpuD1 PRO 451 HD2 0.25 0.11 0.37 -0.04 3.68 4.36 1zpuD1 PRO 451 HD3 0.36 0.16 0.25 -0.04 3.65 4.37 1zpuD1 GLU 452 H 0.00 0.09 0.14 -0.55 8.60 8.29 1zpuD1 GLU 452 HA -0.15 0.13 0.60 -0.75 4.29 4.11 1zpuD1 GLU 452 HB2 -0.08 -0.03 0.13 -0.04 2.09 2.07 1zpuD1 GLU 452 HB3 -0.47 -0.01 0.02 -0.04 1.99 1.50 1zpuD1 GLU 452 HG2 -0.09 0.02 0.04 -0.04 2.34 2.27 1zpuD1 GLU 452 HG3 -0.02 0.03 0.04 -0.04 2.34 2.35 1zpuD1 TYR 453 H 0.02 0.05 -0.12 -0.55 8.29 7.69 1zpuD1 TYR 453 HA -0.07 0.29 0.83 -0.75 4.56 4.85 1zpuD1 TYR 453 HB2 -0.04 -0.05 0.13 -0.04 3.06 3.05 1zpuD1 TYR 453 HB3 -0.06 0.06 0.03 -0.04 2.98 2.98 1zpuD1 TYR 453 HD2 -0.04 0.03 -0.35 -0.04 7.15 6.75 1zpuD1 TYR 453 HE2 -0.02 -0.04 -0.11 -0.04 6.85 6.64 1zpuD1 PRO 454 HA -0.17 0.01 0.30 -0.51 4.44 4.08 1zpuD1 PRO 454 HB2 -0.10 0.02 -0.05 -0.04 2.28 2.11 1zpuD1 PRO 454 HB3 -0.12 0.15 -0.05 -0.04 2.02 1.96 1zpuD1 PRO 454 HG2 -0.13 -0.08 -0.01 -0.04 2.03 1.77 1zpuD1 PRO 454 HG3 -0.09 0.14 -0.05 -0.04 2.03 1.99 1zpuD1 PRO 454 HD2 -0.10 0.24 0.01 -0.04 3.68 3.78 1zpuD1 PRO 454 HD3 -0.12 0.12 -0.28 -0.04 3.65 3.34 1zpuD1 MET 455 H -0.28 0.16 0.30 -0.55 8.47 8.11 1zpuD1 MET 455 HA -0.08 0.08 0.60 -0.75 4.52 4.37 1zpuD1 MET 455 HB2 -0.17 0.28 0.19 -0.04 2.15 2.41 1zpuD1 MET 455 HB3 -0.22 -0.07 0.23 -0.04 2.03 1.92 1zpuD1 MET 455 HG2 -0.07 -0.08 0.06 -0.04 2.63 2.50 1zpuD1 MET 455 HG3 -0.05 0.20 0.07 -0.04 2.56 2.73 1zpuD1 MET 455 HE3 0.03 -0.01 -0.24 -0.04 2.10 1.85 1zpuD1 ARG 456 H -0.07 0.19 0.20 -0.55 8.46 8.22 1zpuD1 ARG 456 HA -0.11 0.43 0.94 -0.75 4.34 4.85 1zpuD1 ARG 456 HB2 -0.04 -0.05 0.05 -0.04 1.90 1.82 1zpuD1 ARG 456 HB3 -0.06 -0.05 -0.12 -0.04 1.80 1.53 1zpuD1 ARG 456 HG2 -0.02 0.03 -0.29 -0.04 1.67 1.35 1zpuD1 ARG 456 HG3 -0.04 0.08 -0.20 -0.04 1.67 1.46 1zpuD1 ARG 456 HD2 -0.05 -0.04 -0.09 -0.04 3.22 3.00 1zpuD1 ARG 456 HD3 -0.04 0.12 -0.11 -0.04 3.22 3.15 1zpuD1 ARG 457 H -0.51 0.53 0.24 -0.55 8.46 8.17 1zpuD1 ARG 457 HA -0.20 0.17 0.39 -0.75 4.34 3.94 1zpuD1 ARG 457 HB2 -0.16 -0.19 0.22 -0.04 1.90 1.72 1zpuD1 ARG 457 HB3 -0.16 0.21 0.04 -0.04 1.80 1.85 1zpuD1 ARG 457 HG2 -0.14 -0.01 -0.28 -0.04 1.67 1.20 1zpuD1 ARG 457 HG3 -0.16 -0.04 -0.29 -0.04 1.67 1.13 1zpuD1 ARG 457 HD2 -0.05 -0.02 -0.08 -0.04 3.22 3.02 1zpuD1 ARG 457 HD3 0.02 0.04 0.02 -0.04 3.22 3.26 1zpuD1 ASP 458 H -0.11 0.09 0.25 -0.55 8.40 8.08 1zpuD1 ASP 458 HA -0.36 0.24 1.17 -0.75 4.63 4.93 1zpuD1 ASP 458 HB2 0.20 0.05 0.25 -0.04 2.71 3.18 1zpuD1 ASP 458 HB3 0.04 0.13 0.16 -0.04 2.70 2.99 1zpuD1 THR 459 H 0.05 0.09 0.09 -0.55 8.28 7.96 1zpuD1 THR 459 HA 0.40 0.41 0.95 -0.75 4.39 5.39 1zpuD1 THR 459 HB 0.11 -0.12 -0.08 -0.04 4.32 4.19 1zpuD1 THR 459 HG23 0.17 0.02 -0.33 -0.04 1.22 1.04 1zpuD1 LEU 460 H 0.33 0.77 0.22 -0.55 8.37 9.15 1zpuD1 LEU 460 HA 0.14 0.05 0.79 -0.75 4.35 4.58 1zpuD1 LEU 460 HB2 0.25 0.02 -0.29 -0.04 1.64 1.57 1zpuD1 LEU 460 HB3 -0.03 0.02 -0.07 -0.04 1.64 1.51 1zpuD1 LEU 460 HG -0.07 0.14 -0.25 -0.04 1.64 1.42 1zpuD1 LEU 460 HD13 -0.03 -0.02 -0.04 -0.04 0.93 0.81 1zpuD1 LEU 460 HD23 -0.84 -0.00 -0.14 -0.04 0.89 -0.14 1zpuD1 TYR 461 H 0.03 0.11 0.12 -0.55 8.29 8.01 1zpuD1 TYR 461 HA 0.38 0.33 1.12 -0.75 4.56 5.63 1zpuD1 TYR 461 HB2 0.25 0.09 -0.16 -0.04 3.06 3.20 1zpuD1 TYR 461 HB3 0.21 -0.10 -0.11 -0.04 2.98 2.95 1zpuD1 TYR 461 HD2 0.23 0.01 -0.31 -0.04 7.15 7.04 1zpuD1 TYR 461 HE2 0.29 0.04 -0.05 -0.04 6.85 7.09 1zpuD1 VAL 462 H 0.59 0.45 0.30 -0.55 8.24 9.03 1zpuD1 VAL 462 HA 0.44 0.16 0.75 -0.75 4.13 4.73 1zpuD1 VAL 462 HB 0.33 0.07 -0.13 -0.04 2.12 2.35 1zpuD1 VAL 462 HG13 0.02 -0.00 -0.20 -0.04 0.97 0.75 1zpuD1 VAL 462 HG23 0.32 0.02 0.02 -0.04 0.95 1.26 1zpuD1 ARG 463 H 0.30 0.21 0.01 -0.55 8.46 8.43 1zpuD1 ARG 463 HA 0.26 0.05 0.53 -0.75 4.34 4.42 1zpuD1 ARG 463 HB2 0.18 0.19 -0.16 -0.04 1.90 2.06 1zpuD1 ARG 463 HB3 0.15 -0.05 -0.01 -0.04 1.80 1.85 1zpuD1 ARG 463 HG2 0.43 -0.07 -0.14 -0.04 1.67 1.85 1zpuD1 ARG 463 HG3 0.30 0.12 -0.07 -0.04 1.67 1.98 1zpuD1 ARG 463 HD2 0.12 -0.07 -0.05 -0.04 3.22 3.18 1zpuD1 ARG 463 HD3 0.16 -0.06 -0.01 -0.04 3.22 3.26 1zpuD1 PRO 464 HA 0.17 0.22 0.19 -0.51 4.44 4.51 1zpuD1 PRO 464 HB2 0.13 -0.07 -0.06 -0.04 2.28 2.24 1zpuD1 PRO 464 HB3 0.11 0.24 -0.09 -0.04 2.02 2.24 1zpuD1 PRO 464 HG2 0.08 -0.04 -0.02 -0.04 2.03 2.01 1zpuD1 PRO 464 HG3 0.08 0.02 -0.15 -0.04 2.03 1.95 1zpuD1 PRO 464 HD2 0.11 0.02 0.11 -0.04 3.68 3.88 1zpuD1 PRO 464 HD3 0.11 0.08 0.06 -0.04 3.65 3.86 1zpuD1 GLN 465 H 0.19 0.41 0.24 -0.55 8.47 8.76 1zpuD1 GLN 465 HA 0.15 0.20 0.29 -0.75 4.36 4.25 1zpuD1 GLN 465 HB2 0.24 0.22 -0.19 -0.04 2.15 2.37 1zpuD1 GLN 465 HB3 0.14 -0.10 0.02 -0.04 2.02 2.04 1zpuD1 GLN 465 HG2 0.12 0.05 -0.32 -0.04 2.40 2.21 1zpuD1 GLN 465 HG3 0.13 -0.14 -0.19 -0.04 2.39 2.16 1zpuD1 GLN 465 HE21 0.09 0.39 -0.03 -0.04 6.97 7.38 1zpuD1 GLN 465 HE22 0.15 0.31 -0.20 -0.04 7.69 7.91 1zpuD1 SER 466 H 0.23 0.26 -0.30 -0.55 8.46 8.11 1zpuD1 SER 466 HA 0.42 0.18 0.81 -0.75 4.49 5.14 1zpuD1 SER 466 HB2 0.26 0.02 -0.25 -0.04 3.95 3.94 1zpuD1 SER 466 HB3 0.23 -0.16 0.06 -0.04 3.93 4.02 1zpuD1 ASN 467 H 0.22 0.21 0.27 -0.55 8.53 8.68 1zpuD1 ASN 467 HA 0.02 0.16 0.91 -0.75 4.76 5.10 1zpuD1 ASN 467 HB2 0.13 0.02 0.18 -0.04 2.88 3.17 1zpuD1 ASN 467 HB3 0.13 0.13 0.03 -0.04 2.79 3.05 1zpuD1 ASN 467 HD21 0.25 -0.05 -0.23 -0.04 7.03 6.96 1zpuD1 ASN 467 HD22 0.20 0.65 -0.26 -0.04 7.74 8.28 1zpuD1 PHE 468 H -0.15 0.54 0.43 -0.55 8.34 8.60 1zpuD1 PHE 468 HA 0.01 0.05 0.18 -0.75 4.62 4.10 1zpuD1 PHE 468 HB2 0.01 0.21 0.40 -0.04 3.15 3.73 1zpuD1 PHE 468 HB3 0.06 0.02 0.24 -0.04 3.06 3.34 1zpuD1 PHE 468 HD2 0.02 0.08 -0.49 -0.04 7.28 6.85 1zpuD1 PHE 468 HE2 0.13 0.02 -0.21 -0.04 7.38 7.29 1zpuD1 PHE 468 HZ 0.18 -0.01 -0.14 -0.04 7.32 7.31 1zpuD1 VAL 469 H 0.08 0.74 0.38 -0.55 8.24 8.90 1zpuD1 VAL 469 HA -0.08 0.33 1.04 -0.75 4.13 4.66 1zpuD1 VAL 469 HB -0.37 -0.10 0.12 -0.04 2.12 1.74 1zpuD1 VAL 469 HG13 -0.47 0.01 -0.16 -0.04 0.97 0.31 1zpuD1 VAL 469 HG23 -0.86 -0.02 -0.17 -0.04 0.95 -0.14 1zpuD1 ILE 470 H -0.14 0.54 0.34 -0.55 8.25 8.45 1zpuD1 ILE 470 HA -0.13 0.32 1.17 -0.75 4.18 4.79 1zpuD1 ILE 470 HB -0.27 0.04 -0.01 -0.04 1.89 1.61 1zpuD1 ILE 470 HG12 -0.22 0.02 0.02 -0.04 1.49 1.27 1zpuD1 ILE 470 HG13 -0.24 -0.13 0.03 -0.04 1.21 0.83 1zpuD1 ILE 470 HG23 -0.65 -0.02 -0.20 -0.04 0.93 0.02 1zpuD1 ILE 470 HD13 -0.76 0.00 -0.16 -0.04 0.88 -0.08 1zpuD1 ARG 471 H 0.03 0.61 0.40 -0.55 8.46 8.95 1zpuD1 ARG 471 HA -0.06 0.34 1.10 -0.75 4.34 4.97 1zpuD1 ARG 471 HB2 0.04 -0.03 0.11 -0.04 1.90 1.99 1zpuD1 ARG 471 HB3 0.13 -0.01 0.00 -0.04 1.80 1.88 1zpuD1 ARG 471 HG2 -0.13 0.02 -0.03 -0.04 1.67 1.50 1zpuD1 ARG 471 HG3 -0.18 -0.08 -0.29 -0.04 1.67 1.08 1zpuD1 ARG 471 HD2 -0.06 -0.01 -0.07 -0.04 3.22 3.04 1zpuD1 ARG 471 HD3 -0.02 0.06 -0.14 -0.04 3.22 3.08 1zpuD1 PHE 472 H -0.29 0.65 0.37 -0.55 8.34 8.52 1zpuD1 PHE 472 HA 0.13 0.11 0.56 -0.75 4.62 4.67 1zpuD1 PHE 472 HB2 -0.12 0.06 0.06 -0.04 3.15 3.11 1zpuD1 PHE 472 HB3 0.01 0.02 -0.11 -0.04 3.06 2.94 1zpuD1 PHE 472 HD2 -0.58 0.06 -0.34 -0.04 7.28 6.38 1zpuD1 PHE 472 HE2 -0.43 -0.02 -0.24 -0.04 7.38 6.64 1zpuD1 PHE 472 HZ -0.27 -0.02 -0.20 -0.04 7.32 6.79 1zpuD1 LYS 473 H -0.13 0.20 0.16 -0.55 8.42 8.10 1zpuD1 LYS 473 HA -0.45 0.16 0.81 -0.75 4.32 4.08 1zpuD1 LYS 473 HB2 -0.62 -0.01 0.06 -0.04 1.87 1.27 1zpuD1 LYS 473 HB3 -0.13 -0.02 0.10 -0.04 1.79 1.70 1zpuD1 LYS 473 HG2 -0.10 -0.03 -0.42 -0.04 1.46 0.87 1zpuD1 LYS 473 HG3 -0.22 0.16 -0.10 -0.04 1.46 1.26 1zpuD1 LYS 473 HD2 -0.10 -0.03 -0.02 -0.04 1.69 1.51 1zpuD1 LYS 473 HD3 -0.04 -0.03 -0.05 -0.04 1.68 1.52 1zpuD1 LYS 473 HE2 -0.05 0.04 -0.00 -0.04 2.99 2.93 1zpuD1 LYS 473 HE3 -0.08 -0.00 -0.00 -0.04 2.99 2.87 1zpuD1 ALA 474 H -0.23 0.75 0.08 -0.55 8.40 8.44 1zpuD1 ALA 474 HA 0.15 0.05 0.53 -0.75 4.34 4.32 1zpuD1 ALA 474 HB3 -0.04 -0.03 -0.00 -0.04 1.41 1.30 1zpuD1 ASP 475 H 0.19 0.45 0.02 -0.55 8.40 8.50 1zpuD1 ASP 475 HA 0.02 0.23 0.80 -0.75 4.63 4.92 1zpuD1 ASP 475 HB2 -0.02 -0.03 0.14 -0.04 2.71 2.76 1zpuD1 ASP 475 HB3 -0.02 -0.03 -0.14 -0.04 2.70 2.47 1zpuD1 ASN 476 H 0.17 0.06 -0.29 -0.55 8.53 7.92 1zpuD1 ASN 476 HA -0.01 0.18 0.85 -0.75 4.76 5.03 1zpuD1 ASN 476 HB2 -0.39 -0.01 -0.14 -0.04 2.88 2.31 1zpuD1 ASN 476 HB3 -0.23 -0.01 0.09 -0.04 2.79 2.60 1zpuD1 ASN 476 HD21 -0.31 0.39 0.03 -0.04 7.03 7.10 1zpuD1 ASN 476 HD22 -0.97 0.03 0.09 -0.04 7.74 6.85 1zpuD1 PRO 477 HA 0.12 0.03 0.17 -0.51 4.44 4.25 1zpuD1 PRO 477 HB2 0.05 -0.01 -0.08 -0.04 2.28 2.20 1zpuD1 PRO 477 HB3 0.04 0.04 -0.10 -0.04 2.02 1.95 1zpuD1 PRO 477 HG2 0.05 0.04 -0.05 -0.04 2.03 2.03 1zpuD1 PRO 477 HG3 0.06 0.03 -0.05 -0.04 2.03 2.03 1zpuD1 PRO 477 HD2 0.05 0.09 0.04 -0.04 3.68 3.81 1zpuD1 PRO 477 HD3 0.06 0.15 -0.34 -0.04 3.65 3.48 1zpuD1 GLY 478 H -0.05 0.29 0.29 -0.55 8.43 8.41 1zpuD1 GLY 478 HA2 -0.40 -0.02 0.35 -0.51 4.01 3.43 1zpuD1 GLY 478 HA3 -0.86 0.16 0.45 -0.51 4.01 3.25 1zpuD1 VAL 479 H -1.15 0.20 0.14 -0.55 8.24 6.88 1zpuD1 VAL 479 HA -0.48 0.29 1.04 -0.75 4.13 4.22 1zpuD1 VAL 479 HB -0.39 -0.03 0.10 -0.04 2.12 1.76 1zpuD1 VAL 479 HG13 -0.22 -0.00 -0.16 -0.04 0.97 0.55 1zpuD1 VAL 479 HG23 -0.25 -0.02 -0.14 -0.04 0.95 0.50 1zpuD1 TRP 480 H -0.10 0.80 0.30 -0.55 7.97 8.42 1zpuD1 TRP 480 HA 0.01 0.12 0.99 -0.75 4.62 4.98 1zpuD1 TRP 480 HB2 0.08 -0.05 -0.01 -0.04 3.23 3.21 1zpuD1 TRP 480 HB3 0.13 0.13 -0.12 -0.04 3.23 3.33 1zpuD1 TRP 480 HD1 0.14 -0.07 -0.19 -0.04 7.22 7.06 1zpuD1 TRP 480 HE1 0.08 0.32 -0.13 -0.04 10.20 10.44 1zpuD1 TRP 480 HE3 0.12 -0.06 -0.11 -0.04 7.59 7.50 1zpuD1 TRP 480 HZ2 -0.04 0.14 -0.22 -0.04 7.44 7.28 1zpuD1 TRP 480 HZ3 0.07 -0.05 -0.04 -0.04 7.13 7.07 1zpuD1 TRP 480 HH2 -0.01 0.08 -0.04 -0.04 7.19 7.19 1zpuD1 PHE 481 H 0.08 0.11 0.18 -0.55 8.34 8.16 1zpuD1 PHE 481 HA 0.02 0.20 0.69 -0.75 4.62 4.78 1zpuD1 PHE 481 HB2 -0.50 -0.06 0.10 -0.04 3.15 2.65 1zpuD1 PHE 481 HB3 -0.20 -0.01 0.02 -0.04 3.06 2.83 1zpuD1 PHE 481 HD2 -0.21 0.08 -0.03 -0.04 7.28 7.08 1zpuD1 PHE 481 HE2 -0.41 0.03 -0.19 -0.04 7.38 6.77 1zpuD1 PHE 481 HZ -0.60 0.04 -0.15 -0.04 7.32 6.56 1zpuD1 PHE 482 H 0.34 0.77 0.40 -0.55 8.34 9.30 1zpuD1 PHE 482 HA 0.04 0.33 0.99 -0.75 4.62 5.23 1zpuD1 PHE 482 HB2 -0.01 -0.01 -0.01 -0.04 3.15 3.07 1zpuD1 PHE 482 HB3 -0.05 -0.02 0.11 -0.04 3.06 3.06 1zpuD1 PHE 482 HD2 -0.24 -0.01 -0.16 -0.04 7.28 6.83 1zpuD1 PHE 482 HE2 -0.33 -0.02 -0.24 -0.04 7.38 6.75 1zpuD1 PHE 482 HZ -0.01 -0.03 -0.20 -0.04 7.32 7.04 1zpuD1 HIS 483 H -0.49 0.57 0.27 -0.55 8.41 8.22 1zpuD1 HIS 483 HA 0.13 0.16 0.86 -0.75 4.63 5.02 1zpuD1 HIS 483 HB2 -0.25 0.19 0.12 -0.04 3.26 3.29 1zpuD1 HIS 483 HB3 -0.84 -0.08 -0.24 -0.04 3.20 2.00 1zpuD1 HIS 483 HD2 -0.31 -0.10 -0.31 -0.04 6.97 6.22 1zpuD1 HIS 483 HE1 -0.27 -0.03 -0.19 -0.04 7.75 7.21 1zpuD1 CYS 484 H 0.12 0.46 0.21 -0.55 8.50 8.74 1zpuD1 CYS 484 HA -0.43 0.17 0.74 -0.75 4.58 4.30 1zpuD1 CYS 484 HB2 -0.72 0.01 0.01 -0.04 2.97 2.22 1zpuD1 CYS 484 HB3 -0.01 0.04 0.06 -0.04 2.97 3.01 1zpuD1 HIS 485 H 0.07 0.62 0.25 -0.55 8.41 8.81 1zpuD1 HIS 485 HA 0.25 0.15 0.35 -0.75 4.63 4.62 1zpuD1 HIS 485 HB2 0.08 0.08 -0.02 -0.04 3.26 3.36 1zpuD1 HIS 485 HB3 0.08 -0.02 -0.10 -0.04 3.20 3.11 1zpuD1 HIS 485 HD2 0.11 0.00 -0.12 -0.04 6.97 6.92 1zpuD1 HIS 485 HE1 -0.37 -0.01 -0.06 -0.04 7.75 7.27 1zpuD1 ILE 486 H 0.07 0.02 -0.29 -0.55 8.25 7.50 1zpuD1 ILE 486 HA 0.01 0.26 0.76 -0.75 4.18 4.46 1zpuD1 ILE 486 HB -0.12 -0.04 0.15 -0.04 1.89 1.84 1zpuD1 ILE 486 HG12 0.19 0.16 0.15 -0.04 1.49 1.95 1zpuD1 ILE 486 HG13 0.08 -0.06 0.04 -0.04 1.21 1.24 1zpuD1 ILE 486 HG23 -0.37 -0.08 0.02 -0.04 0.93 0.46 1zpuD1 ILE 486 HD13 0.17 -0.01 0.10 -0.04 0.88 1.09 1zpuD1 GLU 487 H -0.30 0.71 0.36 -0.55 8.60 8.83 1zpuD1 GLU 487 HA -0.25 0.12 0.22 -0.75 4.29 3.64 1zpuD1 GLU 487 HB2 -0.91 -0.05 0.22 -0.04 2.09 1.31 1zpuD1 GLU 487 HB3 -0.73 -0.02 0.06 -0.04 1.99 1.26 1zpuD1 GLU 487 HG2 -0.53 0.13 0.17 -0.04 2.34 2.06 1zpuD1 GLU 487 HG3 -0.89 -0.15 0.10 -0.04 2.34 1.35 1zpuD1 TRP 488 H -0.75 0.11 -0.18 -0.55 7.97 6.60 1zpuD1 TRP 488 HA -0.25 0.06 0.41 -0.75 4.62 4.08 1zpuD1 TRP 488 HB2 -0.53 0.00 0.03 -0.04 3.23 2.69 1zpuD1 TRP 488 HB3 -0.91 0.11 0.02 -0.04 3.23 2.41 1zpuD1 TRP 488 HD1 -1.26 0.01 0.01 -0.04 7.22 5.94 1zpuD1 TRP 488 HE1 -0.24 -0.00 -0.04 -0.04 10.20 9.88 1zpuD1 TRP 488 HE3 -0.67 0.06 -0.03 -0.04 7.59 6.91 1zpuD1 TRP 488 HZ2 -1.21 -0.01 -0.08 -0.04 7.44 6.09 1zpuD1 TRP 488 HZ3 -0.28 -0.02 -0.08 -0.04 7.13 6.71 1zpuD1 TRP 488 HH2 -0.53 -0.06 -0.05 -0.04 7.19 6.51 1zpuD1 HIS 489 H -0.02 0.25 -0.23 -0.55 8.41 7.86 1zpuD1 HIS 489 HA 0.20 0.11 0.46 -0.75 4.63 4.65 1zpuD1 HIS 489 HB2 0.09 0.08 0.06 -0.04 3.26 3.46 1zpuD1 HIS 489 HB3 0.09 -0.02 0.02 -0.04 3.20 3.24 1zpuD1 HIS 489 HD2 0.26 0.04 -0.25 -0.04 6.97 6.98 1zpuD1 HIS 489 HE1 0.16 0.05 -0.02 -0.04 7.75 7.90 1zpuD1 LEU 490 H 0.08 0.48 -0.13 -0.55 8.37 8.26 1zpuD1 LEU 490 HA 0.07 0.00 0.50 -0.75 4.35 4.17 1zpuD1 LEU 490 HB2 -0.00 0.19 0.02 -0.04 1.64 1.81 1zpuD1 LEU 490 HB3 -0.03 0.07 0.06 -0.04 1.64 1.70 1zpuD1 LEU 490 HG 0.06 0.01 -0.19 -0.04 1.64 1.48 1zpuD1 LEU 490 HD13 -0.12 -0.02 -0.07 -0.04 0.93 0.67 1zpuD1 LEU 490 HD23 -0.12 0.01 -0.07 -0.04 0.89 0.67 1zpuD1 LEU 491 H 0.12 0.47 -0.23 -0.55 8.37 8.19 1zpuD1 LEU 491 HA 0.15 0.04 0.49 -0.75 4.35 4.28 1zpuD1 LEU 491 HB2 0.25 0.10 0.19 -0.04 1.64 2.14 1zpuD1 LEU 491 HB3 0.35 0.01 -0.05 -0.04 1.64 1.91 1zpuD1 LEU 491 HG 0.08 0.04 -0.04 -0.04 1.64 1.68 1zpuD1 LEU 491 HD13 0.10 -0.05 -0.14 -0.04 0.93 0.80 1zpuD1 LEU 491 HD23 0.17 -0.02 -0.01 -0.04 0.89 0.99 1zpuD1 GLN 492 H 0.26 0.23 -0.28 -0.55 8.47 8.14 1zpuD1 GLN 492 HA 0.16 0.11 0.60 -0.75 4.36 4.48 1zpuD1 GLN 492 HB2 0.20 0.02 0.17 -0.04 2.15 2.50 1zpuD1 GLN 492 HB3 0.07 -0.23 0.16 -0.04 2.02 1.99 1zpuD1 GLN 492 HG2 -0.09 0.15 0.12 -0.04 2.40 2.53 1zpuD1 GLN 492 HG3 0.38 0.11 0.04 -0.04 2.39 2.87 1zpuD1 GLN 492 HE21 -0.01 -0.07 -0.15 -0.04 6.97 6.70 1zpuD1 GLN 492 HE22 -0.14 0.63 -0.19 -0.04 7.69 7.94 1zpuD1 GLY 493 H 0.15 0.23 -0.79 -0.55 8.43 7.47 1zpuD1 GLY 493 HA2 0.20 0.12 0.28 -0.51 4.01 4.10 1zpuD1 GLY 493 HA3 0.08 0.09 0.55 -0.51 4.01 4.23 1zpuD1 LEU 494 H 0.07 0.47 0.06 -0.55 8.37 8.42 1zpuD1 LEU 494 HA -0.19 0.14 0.45 -0.75 4.35 4.00 1zpuD1 LEU 494 HB2 -0.00 0.15 0.01 -0.04 1.64 1.75 1zpuD1 LEU 494 HB3 -0.02 -0.19 0.16 -0.04 1.64 1.54 1zpuD1 LEU 494 HG -0.19 -0.00 -0.15 -0.04 1.64 1.26 1zpuD1 LEU 494 HD13 -0.11 -0.04 -0.08 -0.04 0.93 0.66 1zpuD1 LEU 494 HD23 -0.96 0.01 -0.24 -0.04 0.89 -0.34 1zpuD1 GLY 495 H 0.26 0.54 0.12 -0.55 8.43 8.80 1zpuD1 GLY 495 HA2 0.30 0.20 0.81 -0.51 4.01 4.81 1zpuD1 GLY 495 HA3 -0.11 -0.02 0.20 -0.51 4.01 3.57 1zpuD1 LEU 496 H 0.22 0.61 0.38 -0.55 8.37 9.04 1zpuD1 LEU 496 HA 0.38 0.23 0.72 -0.75 4.35 4.92 1zpuD1 LEU 496 HB2 0.07 0.18 0.19 -0.04 1.64 2.05 1zpuD1 LEU 496 HB3 -0.04 0.00 -0.01 -0.04 1.64 1.55 1zpuD1 LEU 496 HG -0.04 0.08 -0.00 -0.04 1.64 1.64 1zpuD1 LEU 496 HD13 0.02 -0.03 -0.28 -0.04 0.93 0.60 1zpuD1 LEU 496 HD23 -0.72 -0.02 -0.13 -0.04 0.89 -0.03 1zpuD1 VAL 497 H 0.23 0.81 0.34 -0.55 8.24 9.07 1zpuD1 VAL 497 HA 0.23 0.16 0.88 -0.75 4.13 4.64 1zpuD1 VAL 497 HB 0.09 -0.04 0.00 -0.04 2.12 2.13 1zpuD1 VAL 497 HG13 -0.05 -0.03 -0.21 -0.04 0.97 0.64 1zpuD1 VAL 497 HG23 0.14 0.04 -0.16 -0.04 0.95 0.93 1zpuD1 LEU 498 H 0.16 0.76 0.35 -0.55 8.37 9.08 1zpuD1 LEU 498 HA 0.11 0.18 1.05 -0.75 4.35 4.93 1zpuD1 LEU 498 HB2 0.28 -0.00 0.13 -0.04 1.64 2.00 1zpuD1 LEU 498 HB3 0.17 -0.03 -0.10 -0.04 1.64 1.64 1zpuD1 LEU 498 HG 0.13 0.06 -0.14 -0.04 1.64 1.65 1zpuD1 LEU 498 HD13 0.10 -0.00 -0.16 -0.04 0.93 0.83 1zpuD1 LEU 498 HD23 -0.01 0.00 -0.20 -0.04 0.89 0.64 1zpuD1 VAL 499 H -0.04 0.83 0.34 -0.55 8.24 8.82 1zpuD1 VAL 499 HA -0.20 0.23 1.09 -0.75 4.13 4.49 1zpuD1 VAL 499 HB -0.27 -0.01 0.20 -0.04 2.12 1.99 1zpuD1 VAL 499 HG13 -0.24 -0.01 -0.14 -0.04 0.97 0.55 1zpuD1 VAL 499 HG23 -0.53 -0.00 -0.12 -0.04 0.95 0.26 1zpuD1 GLU 500 H -0.09 0.75 0.25 -0.55 8.60 8.97 1zpuD1 GLU 500 HA 0.07 0.04 0.69 -0.75 4.29 4.34 1zpuD1 GLU 500 HB2 0.29 0.13 0.06 -0.04 2.09 2.54 1zpuD1 GLU 500 HB3 0.20 -0.05 -0.30 -0.04 1.99 1.79 1zpuD1 GLU 500 HG2 0.18 -0.00 -0.16 -0.04 2.34 2.32 1zpuD1 GLU 500 HG3 0.29 -0.03 -0.18 -0.04 2.34 2.38 1zpuD1 ASP 501 H 0.04 0.32 0.06 -0.55 8.40 8.27 1zpuD1 ASP 501 HA -0.01 0.14 0.34 -0.75 4.63 4.34 1zpuD1 ASP 501 HB2 0.10 -0.12 0.14 -0.04 2.71 2.79 1zpuD1 ASP 501 HB3 0.06 0.02 0.09 -0.04 2.70 2.82 1zpuD1 PRO 502 HA -0.11 0.10 0.33 -0.51 4.44 4.26 1zpuD1 PRO 502 HB2 -0.30 0.01 -0.13 -0.04 2.28 1.82 1zpuD1 PRO 502 HB3 -0.12 0.07 0.01 -0.04 2.02 1.94 1zpuD1 PRO 502 HG2 -0.57 -0.10 -0.19 -0.04 2.03 1.12 1zpuD1 PRO 502 HG3 -0.18 0.32 -0.10 -0.04 2.03 2.04 1zpuD1 PRO 502 HD2 -0.11 0.06 0.07 -0.04 3.68 3.66 1zpuD1 PRO 502 HD3 -0.12 0.22 -0.23 -0.04 3.65 3.48 1zpuD1 PHE 503 H -0.18 0.06 -0.40 -0.55 8.34 7.26 1zpuD1 PHE 503 HA 0.01 0.16 0.56 -0.75 4.62 4.60 1zpuD1 PHE 503 HB2 0.02 -0.04 0.01 -0.04 3.15 3.10 1zpuD1 PHE 503 HB3 0.01 0.04 0.00 -0.04 3.06 3.08 1zpuD1 PHE 503 HD2 0.02 0.02 -0.02 -0.04 7.28 7.26 1zpuD1 PHE 503 HE2 0.02 0.04 0.00 -0.04 7.38 7.40 1zpuD1 PHE 503 HZ 0.02 0.11 -0.02 -0.04 7.32 7.38 1zpuD1 GLY 504 H 0.11 0.21 -0.11 -0.55 8.43 8.09 1zpuD1 GLY 504 HA2 0.08 0.02 0.47 -0.51 4.01 4.07 1zpuD1 GLY 504 HA3 0.07 0.09 0.31 -0.51 4.01 3.96 1zpuD1 ILE 505 H 0.01 0.32 -0.21 -0.55 8.25 7.82 1zpuD1 ILE 505 HA -0.00 0.02 0.36 -0.75 4.18 3.80 1zpuD1 ILE 505 HB -0.05 0.20 0.10 -0.04 1.89 2.10 1zpuD1 ILE 505 HG12 -0.09 -0.04 -0.25 -0.04 1.49 1.07 1zpuD1 ILE 505 HG13 -0.04 0.12 -0.04 -0.04 1.21 1.20 1zpuD1 ILE 505 HG23 -0.06 -0.01 -0.20 -0.04 0.93 0.62 1zpuD1 ILE 505 HD13 -0.15 -0.02 -0.10 -0.04 0.88 0.56 1zpuD1 GLN 506 H 0.04 0.39 -0.14 -0.55 8.47 8.21 1zpuD1 GLN 506 HA 0.01 0.05 0.32 -0.75 4.36 3.99 1zpuD1 GLN 506 HB2 0.13 0.00 0.14 -0.04 2.15 2.39 1zpuD1 GLN 506 HB3 0.07 -0.05 -0.02 -0.04 2.02 1.98 1zpuD1 GLN 506 HG2 0.03 -0.00 0.04 -0.04 2.40 2.43 1zpuD1 GLN 506 HG3 0.01 0.09 0.05 -0.04 2.39 2.50 1zpuD1 GLN 506 HE21 0.06 0.25 0.09 -0.04 6.97 7.33 1zpuD1 GLN 506 HE22 -0.00 0.49 0.16 -0.04 7.69 8.29 1zpuD1 ASP 507 H 0.07 0.39 -0.28 -0.55 8.40 8.03 1zpuD1 ASP 507 HA 0.05 0.02 0.37 -0.75 4.63 4.31 1zpuD1 ASP 507 HB2 0.06 0.05 0.10 -0.04 2.71 2.88 1zpuD1 ASP 507 HB3 0.05 -0.09 0.03 -0.04 2.70 2.64 1zpuD1 ALA 508 H 0.04 0.38 -0.25 -0.55 8.40 8.03 1zpuD1 ALA 508 HA 0.06 -0.03 0.64 -0.75 4.34 4.26 1zpuD1 ALA 508 HB3 0.05 0.01 0.12 -0.04 1.41 1.54 1zpuD1 HIS 509 H 0.15 0.11 0.24 -0.55 8.41 8.36 1zpuD1 HIS 509 HA 0.01 0.17 0.51 -0.75 4.63 4.57 1zpuD1 HIS 509 HB2 0.01 0.06 0.17 -0.04 3.26 3.46 1zpuD1 HIS 509 HB3 0.01 -0.06 0.17 -0.04 3.20 3.27 1zpuD1 HIS 509 HD2 0.00 0.02 0.04 -0.04 6.97 6.99 1zpuD1 HIS 509 HE1 -0.00 -0.02 -0.04 -0.04 7.75 7.65 1zpuD1 SER 510 H 0.13 0.05 0.02 -0.55 8.46 8.12 1zpuD1 SER 510 HA 0.10 0.03 0.36 -0.75 4.49 4.23 1zpuD1 SER 510 HB2 0.06 0.02 0.12 -0.04 3.95 4.11 1zpuD1 SER 510 HB3 0.09 -0.08 0.13 -0.04 3.93 4.02 1zpuD1 GLN 511 H -0.01 0.13 -1.03 -0.55 8.47 7.02 1zpuD1 GLN 511 HA -0.03 0.01 0.54 -0.75 4.36 4.13 1zpuD1 GLN 511 HB2 0.00 -0.11 0.03 -0.04 2.15 2.03 1zpuD1 GLN 511 HB3 -0.03 0.27 0.01 -0.04 2.02 2.23 1zpuD1 GLN 511 HG2 -0.03 0.01 0.02 -0.04 2.40 2.36 1zpuD1 GLN 511 HG3 -0.05 -0.09 0.02 -0.04 2.39 2.22 1zpuD1 GLN 511 HE21 0.04 -0.21 -0.13 -0.04 6.97 6.63 1zpuD1 GLN 511 HE22 0.01 0.10 -0.04 -0.04 7.69 7.72 1zpuD1 GLN 512 H -0.12 0.44 -0.01 -0.55 8.47 8.23 1zpuD1 GLN 512 HA -0.09 -0.01 0.44 -0.75 4.36 3.95 1zpuD1 GLN 512 HB2 -0.27 0.06 0.13 -0.04 2.15 2.04 1zpuD1 GLN 512 HB3 -0.14 -0.02 0.02 -0.04 2.02 1.84 1zpuD1 GLN 512 HG2 -0.21 0.09 0.17 -0.04 2.40 2.41 1zpuD1 GLN 512 HG3 -0.20 -0.08 0.08 -0.04 2.39 2.15 1zpuD1 GLN 512 HE21 -0.05 0.06 0.08 -0.04 6.97 7.03 1zpuD1 GLN 512 HE22 -0.07 -0.05 0.08 -0.04 7.69 7.61 1zpuD1 LEU 513 H -0.08 0.10 0.19 -0.55 8.37 8.03 1zpuD1 LEU 513 HA -0.16 0.05 0.50 -0.75 4.35 3.98 1zpuD1 LEU 513 HB2 -0.04 -0.00 0.12 -0.04 1.64 1.68 1zpuD1 LEU 513 HB3 -0.04 -0.06 0.06 -0.04 1.64 1.56 1zpuD1 LEU 513 HG -0.06 0.06 0.09 -0.04 1.64 1.69 1zpuD1 LEU 513 HD13 -0.02 -0.01 -0.02 -0.04 0.93 0.85 1zpuD1 LEU 513 HD23 -0.04 -0.01 0.02 -0.04 0.89 0.82 1zpuD1 SER 514 H -0.23 0.08 0.22 -0.55 8.46 7.98 1zpuD1 SER 514 HA -0.05 0.20 0.52 -0.75 4.49 4.40 1zpuD1 SER 514 HB2 -0.02 -0.06 0.18 -0.04 3.95 4.01 1zpuD1 SER 514 HB3 -0.11 0.19 0.16 -0.04 3.93 4.13 1zpuD1 GLU 515 H 0.00 0.19 0.18 -0.55 8.60 8.43 1zpuD1 GLU 515 HA 0.01 0.13 0.46 -0.75 4.29 4.14 1zpuD1 GLU 515 HB2 0.02 -0.04 0.12 -0.04 2.09 2.15 1zpuD1 GLU 515 HB3 0.02 0.05 0.07 -0.04 1.99 2.08 1zpuD1 GLU 515 HG2 0.01 -0.04 0.17 -0.04 2.34 2.44 1zpuD1 GLU 515 HG3 0.01 0.04 0.07 -0.04 2.34 2.42 1zpuD1 ASN 516 H 0.05 0.10 -0.05 -0.55 8.53 8.08 1zpuD1 ASN 516 HA 0.04 0.10 0.40 -0.75 4.76 4.54 1zpuD1 ASN 516 HB2 0.06 0.04 0.13 -0.04 2.88 3.07 1zpuD1 ASN 516 HB3 0.11 -0.02 0.13 -0.04 2.79 2.98 1zpuD1 ASN 516 HD21 0.03 0.38 0.08 -0.04 7.03 7.48 1zpuD1 ASN 516 HD22 0.06 -0.03 0.07 -0.04 7.74 7.80 1zpuD1 HIS 517 H 0.22 0.09 -0.27 -0.55 8.41 7.91 1zpuD1 HIS 517 HA -0.07 0.05 0.47 -0.75 4.63 4.33 1zpuD1 HIS 517 HB2 -0.04 0.05 0.16 -0.04 3.26 3.38 1zpuD1 HIS 517 HB3 -0.05 0.03 0.06 -0.04 3.20 3.20 1zpuD1 HIS 517 HD2 -0.08 -0.18 0.07 -0.04 6.97 6.74 1zpuD1 HIS 517 HE1 -0.01 0.23 0.02 -0.04 7.75 7.95 1zpuD1 LEU 518 H 0.06 0.47 -0.07 -0.55 8.37 8.28 1zpuD1 LEU 518 HA 0.01 0.03 0.51 -0.75 4.35 4.14 1zpuD1 LEU 518 HB2 0.02 0.12 0.17 -0.04 1.64 1.90 1zpuD1 LEU 518 HB3 0.01 -0.03 -0.00 -0.04 1.64 1.57 1zpuD1 LEU 518 HG 0.00 -0.01 0.02 -0.04 1.64 1.61 1zpuD1 LEU 518 HD13 0.00 -0.02 -0.00 -0.04 0.93 0.87 1zpuD1 LEU 518 HD23 -0.00 0.06 -0.12 -0.04 0.89 0.79 1zpuD1 GLU 519 H 0.02 0.56 -0.20 -0.55 8.60 8.43 1zpuD1 GLU 519 HA 0.01 -0.01 0.45 -0.75 4.29 3.98 1zpuD1 GLU 519 HB2 0.01 -0.05 0.07 -0.04 2.09 2.08 1zpuD1 GLU 519 HB3 0.01 0.24 0.25 -0.04 1.99 2.45 1zpuD1 GLU 519 HG2 0.01 -0.04 0.01 -0.04 2.34 2.28 1zpuD1 GLU 519 HG3 0.00 0.01 -0.26 -0.04 2.34 2.06 1zpuD1 VAL 520 H -0.03 0.44 -0.09 -0.55 8.24 8.02 1zpuD1 VAL 520 HA -0.03 -0.02 0.43 -0.75 4.13 3.76 1zpuD1 VAL 520 HB -0.11 0.18 0.22 -0.04 2.12 2.38 1zpuD1 VAL 520 HG13 -0.09 -0.03 -0.23 -0.04 0.97 0.57 1zpuD1 VAL 520 HG23 -0.14 0.01 -0.03 -0.04 0.95 0.75 1zpuD1 CYS 521 H -0.03 0.44 -0.10 -0.55 8.50 8.26 1zpuD1 CYS 521 HA -0.04 0.01 0.40 -0.75 4.58 4.19 1zpuD1 CYS 521 HB2 -0.01 0.05 0.22 -0.04 2.97 3.19 1zpuD1 CYS 521 HB3 -0.01 0.19 -0.00 -0.04 2.97 3.11 1zpuD1 GLN 522 H -0.00 0.60 0.00 -0.55 8.47 8.52 1zpuD1 GLN 522 HA 0.01 0.00 0.46 -0.75 4.36 4.07 1zpuD1 GLN 522 HB2 0.00 0.15 0.19 -0.04 2.15 2.45 1zpuD1 GLN 522 HB3 0.01 0.01 -0.06 -0.04 2.02 1.94 1zpuD1 GLN 522 HG2 0.01 -0.03 0.03 -0.04 2.40 2.36 1zpuD1 GLN 522 HG3 0.00 -0.01 0.04 -0.04 2.39 2.38 1zpuD1 GLN 522 HE21 0.01 -0.03 -0.02 -0.04 6.97 6.89 1zpuD1 GLN 522 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.63 1zpuD1 SER 523 H -0.00 0.49 -0.24 -0.55 8.46 8.17 1zpuD1 SER 523 HA 0.01 0.01 0.42 -0.75 4.49 4.17 1zpuD1 SER 523 HB2 0.01 0.04 0.14 -0.04 3.95 4.10 1zpuD1 SER 523 HB3 0.00 0.09 0.12 -0.04 3.93 4.10 1zpuD1 CYS 524 H -0.00 0.28 -0.48 -0.55 8.50 7.75 1zpuD1 CYS 524 HA 0.02 0.05 0.63 -0.75 4.58 4.52 1zpuD1 CYS 524 HB2 -0.01 0.06 0.10 -0.04 2.97 3.08 1zpuD1 CYS 524 HB3 -0.01 0.03 0.12 -0.04 2.97 3.07 1zpuD1 SER 525 H 0.01 0.33 -0.38 -0.55 8.46 7.87 1zpuD1 SER 525 HA 0.02 0.01 0.32 -0.75 4.49 4.08 1zpuD1 SER 525 HB2 0.03 0.10 -0.04 -0.04 3.95 4.00 1zpuD1 SER 525 HB3 0.03 -0.09 0.25 -0.04 3.93 4.07 1zpuD1 VAL 526 H 0.02 0.56 -0.03 -0.55 8.24 8.24 1zpuD1 VAL 526 HA 0.07 0.13 0.82 -0.75 4.13 4.40 1zpuD1 VAL 526 HB -0.01 -0.05 0.09 -0.04 2.12 2.11 1zpuD1 VAL 526 HG13 0.07 0.03 -0.06 -0.04 0.97 0.97 1zpuD1 VAL 526 HG23 0.11 0.04 -0.11 -0.04 0.95 0.94 1zpuD1 ALA 527 H 0.05 0.17 0.12 -0.55 8.40 8.19 1zpuD1 ALA 527 HA 0.02 0.09 0.29 -0.75 4.34 3.98 1zpuD1 ALA 527 HB3 0.02 0.00 0.01 -0.04 1.41 1.40 1zpuD1 THR 528 H 0.01 0.17 0.00 -0.55 8.28 7.91 1zpuD1 THR 528 HA 0.01 0.11 0.54 -0.75 4.39 4.29 1zpuD1 THR 528 HB -0.00 0.01 0.05 -0.04 4.32 4.34 1zpuD1 THR 528 HG23 -0.00 -0.00 0.09 -0.04 1.22 1.26 1zpuD1 GLU 529 H 0.01 0.04 -0.35 -0.55 8.60 7.75 1zpuD1 GLU 529 HA -0.01 0.27 0.77 -0.75 4.29 4.57 1zpuD1 GLU 529 HB2 -0.00 -0.01 -0.04 -0.04 2.09 2.00 1zpuD1 GLU 529 HB3 -0.01 -0.00 0.06 -0.04 1.99 1.99 1zpuD1 GLU 529 HG2 -0.00 0.11 -0.21 -0.04 2.34 2.20 1zpuD1 GLU 529 HG3 0.00 -0.13 -0.22 -0.04 2.34 1.95 1zpuD1 GLY 530 H -0.02 0.23 -0.16 -0.55 8.43 7.93 1zpuD1 GLY 530 HA2 -0.06 0.15 0.55 -0.51 4.01 4.15 1zpuD1 GLY 530 HA3 -0.06 0.01 0.29 -0.51 4.01 3.75 1zpuD1 ASN 531 H -0.02 0.08 -0.17 -0.55 8.53 7.88 1zpuD1 ASN 531 HA -0.01 -0.14 0.31 -0.75 4.76 4.17 1zpuD1 ASN 531 HB2 -0.05 0.08 -0.01 -0.04 2.88 2.87 1zpuD1 ASN 531 HB3 -0.06 0.19 0.24 -0.04 2.79 3.12 1zpuD1 ASN 531 HD21 -0.02 -0.06 -0.12 -0.04 7.03 6.80 1zpuD1 ASN 531 HD22 -0.00 0.11 -0.30 -0.04 7.74 7.51 1zpuD1 ALA 532 H -0.02 0.04 -0.06 -0.55 8.40 7.82 1zpuD1 ALA 532 HA -0.02 0.06 0.26 -0.75 4.34 3.89 1zpuD1 ALA 532 HB3 -0.03 0.03 0.07 -0.04 1.41 1.44 1zpuD1 ALA 533 H -0.03 0.23 0.14 -0.55 8.40 8.20 1zpuD1 ALA 533 HA -0.02 0.03 0.12 -0.75 4.34 3.72 1zpuD1 ALA 533 HB3 -0.03 0.01 -0.00 -0.04 1.41 1.35 1zpuD1 ALA 534 H -0.01 0.14 0.05 -0.55 8.40 8.03 1zpuD1 ALA 534 HA -0.01 0.11 0.29 -0.75 4.34 3.98 1zpuD1 ALA 534 HB3 -0.01 0.02 0.11 -0.04 1.41 1.49 1zpuD1 ASN 535 H -0.02 0.44 0.25 -0.55 8.53 8.66 1zpuD1 ASN 535 HA -0.03 0.03 0.21 -0.75 4.76 4.21 1zpuD1 ASN 535 HB2 -0.01 -0.01 -0.15 -0.04 2.88 2.67 1zpuD1 ASN 535 HB3 -0.01 0.03 0.20 -0.04 2.79 2.96 1zpuD1 ASN 535 HD21 -0.02 0.15 0.02 -0.04 7.03 7.14 1zpuD1 ASN 535 HD22 -0.01 -0.08 0.02 -0.04 7.74 7.63 1zpuD1 THR 536 H -0.02 -0.17 -0.42 -0.55 8.28 7.12 1zpuD1 THR 536 HA -0.01 0.28 0.65 -0.75 4.39 4.55 1zpuD1 THR 536 HB -0.01 0.21 -0.12 -0.04 4.32 4.36 1zpuD1 THR 536 HG23 -0.02 -0.07 -0.10 -0.04 1.22 1.00 1zpuD1 LEU 537 H -0.02 -0.14 0.09 -0.55 8.37 7.75 1zpuD1 LEU 537 HA -0.02 0.29 0.86 -0.75 4.35 4.74 1zpuD1 LEU 537 HB2 -0.02 0.01 -0.06 -0.04 1.64 1.54 1zpuD1 LEU 537 HB3 -0.02 0.03 0.04 -0.04 1.64 1.65 1zpuD1 LEU 537 HG -0.02 -0.00 0.16 -0.04 1.64 1.75 1zpuD1 LEU 537 HD13 -0.01 0.02 0.03 -0.04 0.93 0.93 1zpuD1 LEU 537 HD23 -0.02 0.00 0.03 -0.04 0.89 0.86 1zpuD1 ASP 538 H -0.03 -0.19 0.02 -0.55 8.40 7.66 1zpuD1 ASP 538 HA -0.05 0.12 0.30 -0.75 4.63 4.24 1zpuD1 ASP 538 HB2 -0.04 0.13 -0.34 -0.04 2.71 2.42 1zpuD1 ASP 538 HB3 -0.07 0.00 0.10 -0.04 2.70 2.70 1zpuD1 LEU 539 H -0.03 0.05 -0.98 -0.55 8.37 6.86 1zpuD1 LEU 539 HA -0.04 0.12 0.83 -0.75 4.35 4.51 1zpuD1 LEU 539 HB2 -0.02 -0.02 0.08 -0.04 1.64 1.63 1zpuD1 LEU 539 HB3 -0.02 0.00 -0.01 -0.04 1.64 1.57 1zpuD1 LEU 539 HG -0.02 -0.04 0.00 -0.04 1.64 1.54 1zpuD1 LEU 539 HD13 -0.03 0.08 -0.17 -0.04 0.93 0.78 1zpuD1 LEU 539 HD23 -0.02 0.00 0.02 -0.04 0.89 0.85 1zpuD1 THR 540 H -0.03 0.10 0.08 -0.55 8.28 7.87 1zpuD1 THR 540 HA -0.03 0.06 -0.14 -0.75 4.39 3.51 1zpuD1 THR 540 HB -0.04 -0.16 0.09 -0.04 4.32 4.18 1zpuD1 THR 540 HG23 -0.05 0.07 0.01 -0.04 1.22 1.22 1zpuD1 ASP 541 H -0.03 0.12 -0.01 -0.55 8.40 7.93 1zpuD1 ASP 541 HA -0.03 0.07 0.37 -0.75 4.63 4.28 1zpuD1 ASP 541 HB2 -0.02 -0.05 0.14 -0.04 2.71 2.73 1zpuD1 ASP 541 HB3 -0.02 0.03 0.21 -0.04 2.70 2.88 1zpuD1 LEU 542 H -0.04 0.08 -0.01 -0.55 8.37 7.86 1zpuD1 LEU 542 HA -0.04 0.01 -0.13 -0.75 4.35 3.44 1zpuD1 LEU 542 HB2 -0.06 0.01 0.14 -0.04 1.64 1.69 1zpuD1 LEU 542 HB3 -0.05 0.07 0.14 -0.04 1.64 1.75 1zpuD1 LEU 542 HG -0.04 0.00 0.06 -0.04 1.64 1.62 1zpuD1 LEU 542 HD13 -0.04 0.02 -0.01 -0.04 0.93 0.86 1zpuD1 LEU 542 HD23 -0.05 0.01 0.13 -0.04 0.89 0.94 1zpuD1 THR 543 H -0.07 0.15 0.05 -0.55 8.28 7.86 1zpuD1 THR 543 HA -0.07 0.11 0.70 -0.75 4.39 4.38 1zpuD1 THR 543 HB -0.08 0.00 -0.05 -0.04 4.32 4.15 1zpuD1 THR 543 HG23 -0.14 0.00 0.07 -0.04 1.22 1.11 1zpuD1 GLY 544 H -0.06 0.13 0.06 -0.55 8.43 8.00 1zpuD1 GLY 544 HA2 -0.08 0.08 0.57 -0.51 4.01 4.07 1zpuD1 GLY 544 HA3 -0.06 0.01 0.29 -0.51 4.01 3.74 1zpuD1 GLU 545 H -0.08 0.06 0.18 -0.55 8.60 8.22 1zpuD1 GLU 545 HA -0.16 0.13 0.71 -0.75 4.29 4.22 1zpuD1 GLU 545 HB2 -0.19 0.02 0.13 -0.04 2.09 2.02 1zpuD1 GLU 545 HB3 -0.13 0.13 0.17 -0.04 1.99 2.11 1zpuD1 GLU 545 HG2 -0.03 -0.16 0.12 -0.04 2.34 2.23 1zpuD1 GLU 545 HG3 -0.01 0.17 -0.18 -0.04 2.34 2.29 1zpuD1 ASN 546 H -0.16 0.12 0.14 -0.55 8.53 8.08 1zpuD1 ASN 546 HA -0.03 0.03 0.48 -0.75 4.76 4.48 1zpuD1 ASN 546 HB2 0.01 0.03 0.13 -0.04 2.88 3.02 1zpuD1 ASN 546 HB3 0.03 -0.09 0.08 -0.04 2.79 2.77 1zpuD1 ASN 546 HD21 0.00 0.04 0.01 -0.04 7.03 7.04 1zpuD1 ASN 546 HD22 -0.01 -0.02 0.06 -0.04 7.74 7.73 1zpuD1 VAL 547 H -0.01 0.04 0.18 -0.55 8.24 7.90 1zpuD1 VAL 547 HA 0.00 0.11 0.35 -0.75 4.13 3.84 1zpuD1 VAL 547 HB -0.01 0.11 0.07 -0.04 2.12 2.25 1zpuD1 VAL 547 HG13 -0.01 -0.00 0.08 -0.04 0.97 0.99 1zpuD1 VAL 547 HG23 -0.02 -0.01 0.11 -0.04 0.95 0.99 1zpuD1 GLN 548 H 0.01 0.04 0.17 -0.55 8.47 8.14 1zpuD1 GLN 548 HA 0.06 0.20 0.41 -0.75 4.36 4.27 1zpuD1 GLN 548 HB2 0.01 0.01 0.16 -0.04 2.15 2.29 1zpuD1 GLN 548 HB3 0.01 -0.10 0.04 -0.04 2.02 1.93 1zpuD1 GLN 548 HG2 -0.03 -0.01 0.05 -0.04 2.40 2.37 1zpuD1 GLN 548 HG3 -0.00 0.02 0.12 -0.04 2.39 2.48 1zpuD1 GLN 548 HE21 -0.22 0.10 -0.05 -0.04 6.97 6.77 1zpuD1 GLN 548 HE22 -0.28 -0.00 -0.05 -0.04 7.69 7.32 1zpuD1 HIS 549 H 0.11 0.14 0.14 -0.55 8.41 8.25 1zpuD1 HIS 549 HA 0.01 0.15 0.15 -0.75 4.63 4.18 1zpuD1 HIS 549 HB2 -0.00 0.07 0.14 -0.04 3.26 3.43 1zpuD1 HIS 549 HB3 -0.01 -0.03 -0.03 -0.04 3.20 3.09 1zpuD1 HIS 549 HD2 -0.00 -0.01 0.07 -0.04 6.97 6.98 1zpuD1 HIS 549 HE1 0.01 -0.00 -0.15 -0.04 7.75 7.56 1zpuD1 ALA 550 H 0.05 -0.03 -0.31 -0.55 8.40 7.56 1zpuD1 ALA 550 HA 0.05 0.15 0.28 -0.75 4.34 4.07 1zpuD1 ALA 550 HB3 0.01 0.01 0.02 -0.04 1.41 1.41