============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 87 rings ring int. center anis. iso. TYR 3 0.840 50.448 23.842 91.615 -99.200 -91.000 TYR 7 0.840 41.583 31.551 93.730 -99.200 -91.000 PHE 8 1.000 46.221 41.522 94.602 -99.200 -91.000 HIS 14 0.900 44.543 47.335 87.202 -99.200 -91.000 PHE 15 1.000 45.660 50.886 82.062 -99.200 -91.000 PHE 17 1.000 41.105 56.774 89.145 -99.200 -91.000 PHE 23 1.000 39.967 40.324 87.696 -99.200 -91.000 TYR 27 0.840 48.757 34.985 94.127 -99.200 -91.000 TYR 33 0.840 64.596 22.974 95.525 -99.200 -91.000 TRP 34 1.040 62.154 33.075 98.241 -99.200 -91.000 TRP6 34 1.020 60.791 33.833 100.019 -99.200 -91.000 PHE 43 1.000 54.432 38.002 88.098 -99.200 -91.000 TYR 44 0.840 54.465 31.708 82.081 -99.200 -91.000 TRP 53 1.040 49.078 24.658 78.721 -99.200 -91.000 TRP6 53 1.020 49.286 22.413 78.012 -99.200 -91.000 PHE 54 1.000 49.954 29.432 79.692 -99.200 -91.000 PHE 60 1.000 65.204 28.197 82.117 -99.200 -91.000 TRP 62 1.040 57.937 23.825 88.119 -99.200 -91.000 TRP6 62 1.020 56.890 23.804 90.244 -99.200 -91.000 PHE 74 1.000 54.633 28.714 87.290 -99.200 -91.000 HIS 77 0.900 45.992 38.029 79.790 -99.200 -91.000 TYR 79 0.840 38.119 39.830 80.386 -99.200 -91.000 TYR 80 0.840 43.042 34.410 78.055 -99.200 -91.000 PHE 86 1.000 32.802 42.754 83.906 -99.200 -91.000 PHE 91 1.000 35.584 35.209 77.542 -99.200 -91.000 HIS 96 0.900 29.139 42.167 80.793 -99.200 -91.000 PHE 99 1.000 36.343 47.205 81.865 -99.200 -91.000 PHE 109 1.000 50.698 39.455 84.340 -99.200 -91.000 HIS 115 0.900 48.568 40.408 98.106 -99.200 -91.000 TYR 135 0.840 49.390 37.922 75.219 -99.200 -91.000 TRP 142 1.040 55.318 44.136 74.574 -99.200 -91.000 TRP6 142 1.020 53.274 43.112 73.983 -99.200 -91.000 PHE 143 1.000 55.294 43.377 84.967 -99.200 -91.000 TYR 147 0.840 53.681 48.447 84.630 -99.200 -91.000 HIS 149 0.900 57.794 50.849 88.057 -99.200 -91.000 TRP 162 1.040 60.731 43.865 67.143 -99.200 -91.000 TRP6 162 1.020 63.043 43.422 66.846 -99.200 -91.000 PHE 164 1.000 52.316 42.987 67.082 -99.200 -91.000 PHE 173 1.000 53.530 31.026 61.808 -99.200 -91.000 PHE 181 1.000 56.039 20.022 57.305 -99.200 -91.000 HIS 187 0.900 62.315 14.431 45.688 -99.200 -91.000 HIS 193 0.900 54.157 24.922 46.126 -99.200 -91.000 TRP 196 1.040 48.730 23.244 49.057 -99.200 -91.000 TRP6 196 1.020 47.672 22.756 51.121 -99.200 -91.000 TRP 211 1.040 39.775 8.033 45.497 -99.200 -91.000 TRP6 211 1.020 41.644 9.347 46.092 -99.200 -91.000 HIS 217 0.900 41.444 6.163 56.084 -99.200 -91.000 HIS 229 0.900 36.908 23.888 58.354 -99.200 -91.000 TRP 233 1.040 41.686 19.339 60.096 -99.200 -91.000 TRP6 233 1.020 42.168 17.339 58.932 -99.200 -91.000 TRP 238 1.040 50.830 20.407 55.673 -99.200 -91.000 TRP6 238 1.020 50.689 18.101 56.219 -99.200 -91.000 TYR 246 0.840 59.030 20.826 71.623 -99.200 -91.000 TYR 248 0.840 62.006 16.478 74.433 -99.200 -91.000 PHE 252 1.000 54.721 19.579 75.111 -99.200 -91.000 TRP 259 1.040 64.568 14.941 65.789 -99.200 -91.000 TRP6 259 1.020 64.894 17.272 66.029 -99.200 -91.000 TYR 267 0.840 53.721 7.342 56.754 -99.200 -91.000 PHE 283 1.000 44.785 8.387 56.506 -99.200 -91.000 TYR 289 0.840 48.934 17.538 65.038 -99.200 -91.000 TYR 290 0.840 44.853 16.155 62.959 -99.200 -91.000 TYR 292 0.840 53.602 8.021 67.422 -99.200 -91.000 TRP 310 1.040 45.269 34.508 70.403 -99.200 -91.000 TRP6 310 1.020 46.651 36.095 71.491 -99.200 -91.000 TYR 312 0.840 37.798 41.963 73.072 -99.200 -91.000 PHE 322 1.000 50.741 35.297 61.233 -99.200 -91.000 PHE 331 1.000 51.826 26.155 54.025 -99.200 -91.000 HIS 334 0.900 44.832 31.234 50.880 -99.200 -91.000 TRP 336 1.040 47.536 42.051 56.589 -99.200 -91.000 TRP6 336 1.020 46.401 41.008 58.377 -99.200 -91.000 PHE 346 1.000 30.894 46.891 64.104 -99.200 -91.000 TRP 349 1.040 35.257 38.885 69.147 -99.200 -91.000 TRP6 349 1.020 34.510 37.482 70.906 -99.200 -91.000 TRP 357 1.040 47.181 50.198 71.634 -99.200 -91.000 TRP6 357 1.020 47.628 52.444 72.248 -99.200 -91.000 TYR 362 0.840 52.952 47.030 75.043 -99.200 -91.000 HIS 370 0.900 62.548 49.802 76.828 -99.200 -91.000 PHE 375 1.000 63.738 40.492 73.299 -99.200 -91.000 TRP 383 1.040 54.239 31.531 66.861 -99.200 -91.000 TRP6 383 1.020 52.920 33.320 66.041 -99.200 -91.000 HIS 406 0.900 56.122 28.862 70.361 -99.200 -91.000 HIS 407 0.900 57.261 27.920 74.525 -99.200 -91.000 HIS 431 0.900 72.826 37.322 79.408 -99.200 -91.000 TRP 435 1.040 69.568 40.529 83.947 -99.200 -91.000 TRP6 435 1.020 67.935 39.137 82.953 -99.200 -91.000 PHE 439 1.000 66.995 44.088 93.861 -99.200 -91.000 TYR 440 0.840 69.671 40.320 96.668 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3n2zB1 LYS 46 HA -0.20 -0.04 0.15 -0.75 4.32 3.47 3n2zB1 LYS 46 HB2 0.11 0.03 0.08 -0.04 1.87 2.05 3n2zB1 LYS 46 HB3 0.05 -0.27 0.21 -0.04 1.79 1.73 3n2zB1 LYS 46 HG2 -0.02 -0.02 0.03 -0.04 1.46 1.42 3n2zB1 LYS 46 HG3 -0.05 0.01 0.04 -0.04 1.46 1.41 3n2zB1 LYS 46 HD2 0.17 0.02 0.02 -0.04 1.69 1.86 3n2zB1 LYS 46 HD3 0.06 -0.02 0.02 -0.04 1.68 1.71 3n2zB1 LYS 46 HE2 0.02 -0.01 0.01 -0.04 2.99 2.97 3n2zB1 LYS 46 HE3 0.04 0.01 0.01 -0.04 2.99 3.00 3n2zB1 ASN 47 H 0.08 0.11 0.14 -0.55 8.53 8.31 3n2zB1 ASN 47 HA -0.11 0.19 0.93 -0.75 4.76 5.02 3n2zB1 ASN 47 HB2 -0.20 0.01 0.16 -0.04 2.88 2.80 3n2zB1 ASN 47 HB3 -0.10 -0.01 -0.09 -0.04 2.79 2.56 3n2zB1 ASN 47 HD21 0.01 -0.02 0.01 -0.04 7.03 6.99 3n2zB1 ASN 47 HD22 0.01 -0.04 0.07 -0.04 7.74 7.74 3n2zB1 TYR 48 H -0.47 0.21 0.20 -0.55 8.29 7.68 3n2zB1 TYR 48 HA 0.15 0.20 0.83 -0.75 4.56 4.98 3n2zB1 TYR 48 HB2 0.13 -0.05 -0.10 -0.04 3.06 3.00 3n2zB1 TYR 48 HB3 0.38 0.06 -0.24 -0.04 2.98 3.14 3n2zB1 TYR 48 HD2 0.14 0.06 -0.38 -0.04 7.15 6.93 3n2zB1 TYR 48 HE2 -0.02 0.02 -0.09 -0.04 6.85 6.72 3n2zB1 SER 49 H 0.21 0.49 0.34 -0.55 8.46 8.96 3n2zB1 SER 49 HA 0.04 0.13 0.89 -0.75 4.49 4.80 3n2zB1 SER 49 HB2 0.03 -0.04 0.14 -0.04 3.95 4.05 3n2zB1 SER 49 HB3 0.02 0.05 0.04 -0.04 3.93 4.00 3n2zB1 VAL 50 H 0.05 0.17 0.18 -0.55 8.24 8.10 3n2zB1 VAL 50 HA -0.05 0.13 0.84 -0.75 4.13 4.30 3n2zB1 VAL 50 HB 0.05 -0.00 0.18 -0.04 2.12 2.31 3n2zB1 VAL 50 HG13 -0.14 -0.01 -0.05 -0.04 0.97 0.73 3n2zB1 VAL 50 HG23 0.20 -0.00 -0.02 -0.04 0.95 1.08 3n2zB1 LEU 51 H -0.45 0.81 0.48 -0.55 8.37 8.67 3n2zB1 LEU 51 HA -0.18 0.15 0.92 -0.75 4.35 4.48 3n2zB1 LEU 51 HB2 -1.37 0.03 -0.04 -0.04 1.64 0.22 3n2zB1 LEU 51 HB3 -0.43 0.03 0.05 -0.04 1.64 1.25 3n2zB1 LEU 51 HG -0.17 -0.11 -0.64 -0.04 1.64 0.68 3n2zB1 LEU 51 HD13 -0.08 0.00 -0.11 -0.04 0.93 0.69 3n2zB1 LEU 51 HD23 -0.00 0.02 -0.01 -0.04 0.89 0.86 3n2zB1 TYR 52 H 0.10 0.24 0.20 -0.55 8.29 8.27 3n2zB1 TYR 52 HA 0.15 0.33 0.91 -0.75 4.56 5.20 3n2zB1 TYR 52 HB2 0.04 -0.01 0.01 -0.04 3.06 3.05 3n2zB1 TYR 52 HB3 0.04 -0.03 -0.09 -0.04 2.98 2.86 3n2zB1 TYR 52 HD2 0.04 0.03 -0.24 -0.04 7.15 6.93 3n2zB1 TYR 52 HE2 0.05 0.00 -0.11 -0.04 6.85 6.75 3n2zB1 PHE 53 H 0.30 0.52 0.23 -0.55 8.34 8.84 3n2zB1 PHE 53 HA -0.04 0.10 0.81 -0.75 4.62 4.73 3n2zB1 PHE 53 HB2 -0.04 0.04 -0.13 -0.04 3.15 2.98 3n2zB1 PHE 53 HB3 -0.05 0.00 0.02 -0.04 3.06 2.99 3n2zB1 PHE 53 HD2 -0.53 -0.05 -0.06 -0.04 7.28 6.60 3n2zB1 PHE 53 HE2 -0.19 -0.06 -0.09 -0.04 7.38 7.01 3n2zB1 PHE 53 HZ -0.07 -0.03 -0.05 -0.04 7.32 7.13 3n2zB1 GLN 54 H -0.47 0.15 0.11 -0.55 8.47 7.72 3n2zB1 GLN 54 HA -0.40 0.11 0.51 -0.75 4.36 3.82 3n2zB1 GLN 54 HB2 -0.22 -0.03 0.06 -0.04 2.15 1.92 3n2zB1 GLN 54 HB3 -0.38 0.02 0.13 -0.04 2.02 1.75 3n2zB1 GLN 54 HG2 -0.24 0.01 -0.16 -0.04 2.40 1.98 3n2zB1 GLN 54 HG3 -0.27 0.01 -0.05 -0.04 2.39 2.04 3n2zB1 GLN 54 HE21 -0.07 -0.01 -0.04 -0.04 6.97 6.81 3n2zB1 GLN 54 HE22 -0.11 0.03 -0.04 -0.04 7.69 7.52 3n2zB1 GLN 55 H -0.59 0.66 0.45 -0.55 8.47 8.44 3n2zB1 GLN 55 HA -0.40 0.14 0.91 -0.75 4.36 4.26 3n2zB1 GLN 55 HB2 -1.11 -0.01 0.04 -0.04 2.15 1.03 3n2zB1 GLN 55 HB3 -0.21 0.11 -0.06 -0.04 2.02 1.83 3n2zB1 GLN 55 HG2 -0.41 0.03 -0.43 -0.04 2.40 1.54 3n2zB1 GLN 55 HG3 -0.26 -0.07 -0.04 -0.04 2.39 1.98 3n2zB1 GLN 55 HE21 0.17 0.29 0.15 -0.04 6.97 7.54 3n2zB1 GLN 55 HE22 0.25 -0.05 -0.05 -0.04 7.69 7.79 3n2zB1 LYS 56 H -0.20 0.13 0.09 -0.55 8.42 7.88 3n2zB1 LYS 56 HA -0.21 0.13 0.42 -0.75 4.32 3.91 3n2zB1 LYS 56 HB2 -0.59 -0.04 -0.13 -0.04 1.87 1.07 3n2zB1 LYS 56 HB3 -0.33 0.08 -0.03 -0.04 1.79 1.47 3n2zB1 LYS 56 HG2 -0.17 -0.06 -0.02 -0.04 1.46 1.17 3n2zB1 LYS 56 HG3 -0.13 0.00 0.02 -0.04 1.46 1.31 3n2zB1 LYS 56 HD2 -0.18 0.07 0.01 -0.04 1.69 1.54 3n2zB1 LYS 56 HD3 -0.16 0.03 -0.01 -0.04 1.68 1.51 3n2zB1 LYS 56 HE2 -0.05 0.00 -0.00 -0.04 2.99 2.90 3n2zB1 LYS 56 HE3 -0.08 -0.02 -0.03 -0.04 2.99 2.81 3n2zB1 VAL 57 H -0.23 0.61 0.21 -0.55 8.24 8.28 3n2zB1 VAL 57 HA -0.17 0.06 0.43 -0.75 4.13 3.70 3n2zB1 VAL 57 HB -0.40 0.01 0.07 -0.04 2.12 1.75 3n2zB1 VAL 57 HG13 -0.88 -0.03 -0.14 -0.04 0.97 -0.12 3n2zB1 VAL 57 HG23 -0.39 -0.01 -0.24 -0.04 0.95 0.26 3n2zB1 ASP 58 H -0.40 0.19 -0.09 -0.55 8.40 7.54 3n2zB1 ASP 58 HA -0.17 0.12 0.88 -0.75 4.63 4.71 3n2zB1 ASP 58 HB2 -0.62 -0.02 -0.10 -0.04 2.71 1.92 3n2zB1 ASP 58 HB3 -0.26 0.16 0.08 -0.04 2.70 2.64 3n2zB1 HIS 59 H -0.06 0.14 0.10 -0.55 8.41 8.05 3n2zB1 HIS 59 HA -0.33 0.21 0.66 -0.75 4.63 4.42 3n2zB1 HIS 59 HB2 -0.84 -0.05 0.03 -0.04 3.26 2.35 3n2zB1 HIS 59 HB3 -0.55 0.05 0.05 -0.04 3.20 2.70 3n2zB1 HIS 59 HD2 -0.00 -0.04 0.02 -0.04 6.97 6.89 3n2zB1 HIS 59 HE1 -0.06 -0.05 -0.05 -0.04 7.75 7.55 3n2zB1 PHE 60 H 0.05 -0.03 -0.03 -0.55 8.34 7.78 3n2zB1 PHE 60 HA 0.06 0.27 0.73 -0.75 4.62 4.92 3n2zB1 PHE 60 HB2 0.10 -0.02 0.04 -0.04 3.15 3.23 3n2zB1 PHE 60 HB3 0.08 0.04 0.12 -0.04 3.06 3.27 3n2zB1 PHE 60 HD2 0.13 0.02 -0.04 -0.04 7.28 7.36 3n2zB1 PHE 60 HE2 0.14 0.00 -0.25 -0.04 7.38 7.24 3n2zB1 PHE 60 HZ 0.15 0.10 -0.17 -0.04 7.32 7.36 3n2zB1 GLY 61 H -0.14 0.29 -0.42 -0.55 8.43 7.62 3n2zB1 GLY 61 HA2 0.10 0.14 0.70 -0.51 4.01 4.44 3n2zB1 GLY 61 HA3 0.06 -0.05 0.18 -0.51 4.01 3.69 3n2zB1 PHE 62 H 0.24 0.10 0.13 -0.55 8.34 8.26 3n2zB1 PHE 62 HA -0.01 0.33 0.84 -0.75 4.62 5.03 3n2zB1 PHE 62 HB2 0.02 -0.04 0.06 -0.04 3.15 3.15 3n2zB1 PHE 62 HB3 0.00 0.03 0.05 -0.04 3.06 3.11 3n2zB1 PHE 62 HD2 0.01 -0.03 -0.05 -0.04 7.28 7.17 3n2zB1 PHE 62 HE2 0.01 0.01 -0.07 -0.04 7.38 7.29 3n2zB1 PHE 62 HZ 0.01 0.02 -0.05 -0.04 7.32 7.26 3n2zB1 ASN 63 H 0.10 -0.02 -0.01 -0.55 8.53 8.05 3n2zB1 ASN 63 HA 0.07 0.09 0.37 -0.75 4.76 4.54 3n2zB1 ASN 63 HB2 0.07 -0.02 0.10 -0.04 2.88 2.98 3n2zB1 ASN 63 HB3 0.06 -0.02 0.02 -0.04 2.79 2.81 3n2zB1 ASN 63 HD21 0.03 0.00 -0.03 -0.04 7.03 6.99 3n2zB1 ASN 63 HD22 0.05 -0.01 -0.06 -0.04 7.74 7.68 3n2zB1 THR 64 H -0.01 0.06 -0.19 -0.55 8.28 7.59 3n2zB1 THR 64 HA -0.02 0.08 0.71 -0.75 4.39 4.42 3n2zB1 THR 64 HB -0.17 0.02 0.04 -0.04 4.32 4.16 3n2zB1 THR 64 HG23 -0.13 -0.01 -0.00 -0.04 1.22 1.04 3n2zB1 VAL 65 H -0.04 0.07 0.18 -0.55 8.24 7.90 3n2zB1 VAL 65 HA -0.09 0.26 0.80 -0.75 4.13 4.34 3n2zB1 VAL 65 HB -0.03 -0.01 0.13 -0.04 2.12 2.17 3n2zB1 VAL 65 HG13 0.00 0.03 -0.15 -0.04 0.97 0.82 3n2zB1 VAL 65 HG23 -0.01 -0.01 -0.03 -0.04 0.95 0.87 3n2zB1 LYS 66 H -0.08 -0.07 0.08 -0.55 8.42 7.80 3n2zB1 LYS 66 HA -0.05 0.05 0.46 -0.75 4.32 4.04 3n2zB1 LYS 66 HB2 -0.08 -0.06 0.09 -0.04 1.87 1.78 3n2zB1 LYS 66 HB3 -0.02 0.16 0.09 -0.04 1.79 1.97 3n2zB1 LYS 66 HG2 0.03 0.05 0.07 -0.04 1.46 1.57 3n2zB1 LYS 66 HG3 -0.00 -0.16 0.13 -0.04 1.46 1.39 3n2zB1 LYS 66 HD2 0.15 -0.03 0.02 -0.04 1.69 1.79 3n2zB1 LYS 66 HD3 0.23 0.06 0.01 -0.04 1.68 1.95 3n2zB1 LYS 66 HE2 0.04 0.02 0.02 -0.04 2.99 3.03 3n2zB1 LYS 66 HE3 0.03 -0.03 0.03 -0.04 2.99 2.98 3n2zB1 THR 67 H -0.06 0.09 0.22 -0.55 8.28 7.98 3n2zB1 THR 67 HA -0.08 0.27 0.96 -0.75 4.39 4.79 3n2zB1 THR 67 HB -0.17 0.00 0.06 -0.04 4.32 4.16 3n2zB1 THR 67 HG23 -0.12 0.02 -0.20 -0.04 1.22 0.88 3n2zB1 PHE 68 H -0.19 0.45 0.32 -0.55 8.34 8.37 3n2zB1 PHE 68 HA -0.12 0.04 0.44 -0.75 4.62 4.23 3n2zB1 PHE 68 HB2 -0.15 0.06 0.06 -0.04 3.15 3.07 3n2zB1 PHE 68 HB3 -0.25 0.17 -0.10 -0.04 3.06 2.84 3n2zB1 PHE 68 HD2 -0.16 0.05 -0.47 -0.04 7.28 6.66 3n2zB1 PHE 68 HE2 -0.07 0.09 -0.22 -0.04 7.38 7.14 3n2zB1 PHE 68 HZ -0.02 -0.02 -0.08 -0.04 7.32 7.16 3n2zB1 ASN 69 H 0.05 0.19 0.09 -0.55 8.53 8.31 3n2zB1 ASN 69 HA -0.21 0.25 0.77 -0.75 4.76 4.81 3n2zB1 ASN 69 HB2 0.02 0.01 0.08 -0.04 2.88 2.95 3n2zB1 ASN 69 HB3 0.14 -0.01 -0.12 -0.04 2.79 2.76 3n2zB1 ASN 69 HD21 -0.06 0.02 -0.07 -0.04 7.03 6.88 3n2zB1 ASN 69 HD22 -0.05 0.01 0.01 -0.04 7.74 7.67 3n2zB1 GLN 70 H -0.17 0.70 0.30 -0.55 8.47 8.75 3n2zB1 GLN 70 HA 0.17 0.00 0.62 -0.75 4.36 4.40 3n2zB1 GLN 70 HB2 -0.19 0.00 0.04 -0.04 2.15 1.96 3n2zB1 GLN 70 HB3 0.06 0.05 0.14 -0.04 2.02 2.23 3n2zB1 GLN 70 HG2 0.21 0.09 -0.20 -0.04 2.40 2.46 3n2zB1 GLN 70 HG3 0.21 0.03 0.01 -0.04 2.39 2.60 3n2zB1 GLN 70 HE21 0.22 -0.07 -0.16 -0.04 6.97 6.92 3n2zB1 GLN 70 HE22 0.23 0.50 0.01 -0.04 7.69 8.39 3n2zB1 ARG 71 H 0.22 0.05 0.14 -0.55 8.46 8.32 3n2zB1 ARG 71 HA -0.20 0.30 0.83 -0.75 4.34 4.51 3n2zB1 ARG 71 HB2 0.15 0.01 0.02 -0.04 1.90 2.04 3n2zB1 ARG 71 HB3 0.11 -0.16 0.11 -0.04 1.80 1.82 3n2zB1 ARG 71 HG2 -0.15 0.01 -0.04 -0.04 1.67 1.45 3n2zB1 ARG 71 HG3 -0.75 0.17 0.08 -0.04 1.67 1.13 3n2zB1 ARG 71 HD2 -0.02 0.01 -0.01 -0.04 3.22 3.15 3n2zB1 ARG 71 HD3 0.10 0.05 -0.01 -0.04 3.22 3.32 3n2zB1 TYR 72 H -0.27 0.80 0.45 -0.55 8.29 8.72 3n2zB1 TYR 72 HA -0.00 0.18 0.80 -0.75 4.56 4.78 3n2zB1 TYR 72 HB2 -0.03 0.02 0.04 -0.04 3.06 3.05 3n2zB1 TYR 72 HB3 0.04 0.02 -0.14 -0.04 2.98 2.86 3n2zB1 TYR 72 HD2 0.02 0.06 -0.29 -0.04 7.15 6.89 3n2zB1 TYR 72 HE2 0.07 0.02 -0.39 -0.04 6.85 6.52 3n2zB1 LEU 73 H 0.12 0.50 0.37 -0.55 8.37 8.82 3n2zB1 LEU 73 HA -0.06 0.37 1.23 -0.75 4.35 5.13 3n2zB1 LEU 73 HB2 0.04 -0.03 -0.02 -0.04 1.64 1.59 3n2zB1 LEU 73 HB3 -0.08 0.03 -0.02 -0.04 1.64 1.53 3n2zB1 LEU 73 HG -0.05 0.02 -0.08 -0.04 1.64 1.48 3n2zB1 LEU 73 HD13 -0.67 -0.02 -0.17 -0.04 0.93 0.04 3n2zB1 LEU 73 HD23 -0.08 0.00 -0.22 -0.04 0.89 0.56 3n2zB1 VAL 74 H 0.07 0.43 0.34 -0.55 8.24 8.53 3n2zB1 VAL 74 HA 0.02 0.47 1.13 -0.75 4.13 5.00 3n2zB1 VAL 74 HB 0.02 -0.07 0.08 -0.04 2.12 2.12 3n2zB1 VAL 74 HG13 -0.07 0.01 -0.17 -0.04 0.97 0.70 3n2zB1 VAL 74 HG23 0.11 0.01 -0.22 -0.04 0.95 0.81 3n2zB1 ALA 75 H -0.05 0.68 0.31 -0.55 8.40 8.80 3n2zB1 ALA 75 HA 0.15 0.11 0.96 -0.75 4.34 4.81 3n2zB1 ALA 75 HB3 -0.07 0.00 0.12 -0.04 1.41 1.43 3n2zB1 ASP 76 H 0.10 0.11 0.15 -0.55 8.40 8.21 3n2zB1 ASP 76 HA 0.11 0.26 1.05 -0.75 4.63 5.29 3n2zB1 ASP 76 HB2 0.31 0.04 0.08 -0.04 2.71 3.11 3n2zB1 ASP 76 HB3 0.04 0.01 -0.05 -0.04 2.70 2.66 3n2zB1 LYS 77 H 0.11 0.02 0.10 -0.55 8.42 8.10 3n2zB1 LYS 77 HA -0.02 0.05 0.47 -0.75 4.32 4.06 3n2zB1 LYS 77 HB2 -0.03 -0.02 0.14 -0.04 1.87 1.92 3n2zB1 LYS 77 HB3 0.02 0.02 0.13 -0.04 1.79 1.92 3n2zB1 LYS 77 HG2 -1.06 0.06 -0.14 -0.04 1.46 0.27 3n2zB1 LYS 77 HG3 -0.33 -0.02 0.06 -0.04 1.46 1.13 3n2zB1 LYS 77 HD2 -0.11 -0.02 0.03 -0.04 1.69 1.55 3n2zB1 LYS 77 HD3 -0.12 0.02 -0.00 -0.04 1.68 1.54 3n2zB1 LYS 77 HE2 -0.72 0.01 -0.02 -0.04 2.99 2.22 3n2zB1 LYS 77 HE3 -0.22 -0.01 0.01 -0.04 2.99 2.73 3n2zB1 TYR 78 H -0.10 0.11 0.11 -0.55 8.29 7.86 3n2zB1 TYR 78 HA 0.06 -0.03 0.28 -0.75 4.56 4.11 3n2zB1 TYR 78 HB2 0.08 0.32 0.11 -0.04 3.06 3.53 3n2zB1 TYR 78 HB3 0.06 -0.04 -0.07 -0.04 2.98 2.89 3n2zB1 TYR 78 HD2 0.07 0.11 -0.07 -0.04 7.15 7.21 3n2zB1 TYR 78 HE2 0.07 0.01 -0.02 -0.04 6.85 6.88 3n2zB1 TRP 79 H 0.32 0.35 -0.78 -0.55 7.97 7.31 3n2zB1 TRP 79 HA 0.05 0.07 -0.06 -0.75 4.62 3.93 3n2zB1 TRP 79 HB2 0.02 0.04 -0.40 -0.04 3.23 2.86 3n2zB1 TRP 79 HB3 0.02 0.10 0.03 -0.04 3.23 3.34 3n2zB1 TRP 79 HD1 0.02 0.12 0.07 -0.04 7.22 7.39 3n2zB1 TRP 79 HE1 0.03 0.04 -0.16 -0.04 10.20 10.07 3n2zB1 TRP 79 HE3 0.02 -0.01 -0.08 -0.04 7.59 7.48 3n2zB1 TRP 79 HZ2 0.03 0.06 -0.36 -0.04 7.44 7.13 3n2zB1 TRP 79 HZ3 0.02 -0.01 -0.07 -0.04 7.13 7.02 3n2zB1 TRP 79 HH2 0.02 0.07 -0.22 -0.04 7.19 7.02 3n2zB1 LYS 80 H -0.16 0.41 0.06 -0.55 8.42 8.18 3n2zB1 LYS 80 HA -0.41 0.08 0.92 -0.75 4.32 4.16 3n2zB1 LYS 80 HB2 -0.12 0.15 0.08 -0.04 1.87 1.94 3n2zB1 LYS 80 HB3 -0.19 -0.06 -0.02 -0.04 1.79 1.48 3n2zB1 LYS 80 HG2 -0.10 0.02 -0.26 -0.04 1.46 1.08 3n2zB1 LYS 80 HG3 -0.03 0.11 -0.11 -0.04 1.46 1.39 3n2zB1 LYS 80 HD2 -0.05 0.05 -0.01 -0.04 1.69 1.63 3n2zB1 LYS 80 HD3 -0.10 -0.04 0.01 -0.04 1.68 1.50 3n2zB1 LYS 80 HE2 -0.06 -0.02 -0.03 -0.04 2.99 2.84 3n2zB1 LYS 80 HE3 -0.02 -0.01 -0.04 -0.04 2.99 2.89 3n2zB1 LYS 81 H -0.76 0.22 0.07 -0.55 8.42 7.39 3n2zB1 LYS 81 HA -0.93 0.10 0.34 -0.75 4.32 3.08 3n2zB1 LYS 81 HB2 -0.61 0.03 0.12 -0.04 1.87 1.36 3n2zB1 LYS 81 HB3 -0.31 -0.03 0.02 -0.04 1.79 1.43 3n2zB1 LYS 81 HG2 -0.15 -0.03 0.03 -0.04 1.46 1.28 3n2zB1 LYS 81 HG3 -0.22 0.13 0.15 -0.04 1.46 1.47 3n2zB1 LYS 81 HD2 -0.13 -0.05 -0.02 -0.04 1.69 1.45 3n2zB1 LYS 81 HD3 -0.05 -0.05 -0.09 -0.04 1.68 1.45 3n2zB1 LYS 81 HE2 -0.01 -0.08 -0.02 -0.04 2.99 2.85 3n2zB1 LYS 81 HE3 0.04 0.41 0.01 -0.04 2.99 3.41 3n2zB1 ASN 82 H -0.30 -0.02 -0.49 -0.55 8.53 7.17 3n2zB1 ASN 82 HA -0.13 0.08 0.41 -0.75 4.76 4.37 3n2zB1 ASN 82 HB2 -0.12 0.07 0.16 -0.04 2.88 2.94 3n2zB1 ASN 82 HB3 -0.11 0.01 0.05 -0.04 2.79 2.70 3n2zB1 ASN 82 HD21 -0.11 -0.02 0.02 -0.04 7.03 6.89 3n2zB1 ASN 82 HD22 -0.09 0.04 0.02 -0.04 7.74 7.67 3n2zB1 GLY 83 H -0.10 0.34 0.07 -0.55 8.43 8.20 3n2zB1 GLY 83 HA2 -0.26 0.05 0.32 -0.51 4.01 3.62 3n2zB1 GLY 83 HA3 -0.30 -0.00 0.47 -0.51 4.01 3.68 3n2zB1 GLY 84 H 0.04 0.10 -0.09 -0.55 8.43 7.93 3n2zB1 GLY 84 HA2 0.12 0.13 0.64 -0.51 4.01 4.38 3n2zB1 GLY 84 HA3 0.11 0.03 0.52 -0.51 4.01 4.16 3n2zB1 SER 85 H 0.38 0.34 0.40 -0.55 8.46 9.04 3n2zB1 SER 85 HA 0.13 0.16 0.61 -0.75 4.49 4.63 3n2zB1 SER 85 HB2 0.01 -0.05 0.11 -0.04 3.95 3.97 3n2zB1 SER 85 HB3 0.09 0.10 -0.07 -0.04 3.93 4.00 3n2zB1 ILE 86 H -0.05 0.67 0.33 -0.55 8.25 8.66 3n2zB1 ILE 86 HA -0.15 0.16 1.00 -0.75 4.18 4.44 3n2zB1 ILE 86 HB -0.12 0.03 0.07 -0.04 1.89 1.83 3n2zB1 ILE 86 HG12 -0.37 -0.05 -0.10 -0.04 1.49 0.93 3n2zB1 ILE 86 HG13 -0.09 -0.01 -0.52 -0.04 1.21 0.55 3n2zB1 ILE 86 HG23 -0.12 -0.03 -0.23 -0.04 0.93 0.51 3n2zB1 ILE 86 HD13 -0.11 0.01 -0.17 -0.04 0.88 0.57 3n2zB1 LEU 87 H -0.15 0.72 0.25 -0.55 8.37 8.65 3n2zB1 LEU 87 HA -0.08 0.17 0.84 -0.75 4.35 4.53 3n2zB1 LEU 87 HB2 -0.17 0.10 0.11 -0.04 1.64 1.64 3n2zB1 LEU 87 HB3 -0.22 -0.09 0.07 -0.04 1.64 1.35 3n2zB1 LEU 87 HG -0.07 -0.03 -0.06 -0.04 1.64 1.44 3n2zB1 LEU 87 HD13 -0.04 0.02 -0.18 -0.04 0.93 0.69 3n2zB1 LEU 87 HD23 -0.14 -0.01 -0.12 -0.04 0.89 0.57 3n2zB1 PHE 88 H -0.01 0.77 0.25 -0.55 8.34 8.80 3n2zB1 PHE 88 HA -0.30 0.18 0.97 -0.75 4.62 4.72 3n2zB1 PHE 88 HB2 -0.19 0.02 -0.12 -0.04 3.15 2.82 3n2zB1 PHE 88 HB3 -0.18 0.02 0.00 -0.04 3.06 2.86 3n2zB1 PHE 88 HD2 -0.27 -0.04 -0.19 -0.04 7.28 6.74 3n2zB1 PHE 88 HE2 -0.69 -0.04 -0.14 -0.04 7.38 6.47 3n2zB1 PHE 88 HZ -0.10 -0.04 -0.04 -0.04 7.32 7.10 3n2zB1 TYR 89 H -0.63 0.80 0.40 -0.55 8.29 8.32 3n2zB1 TYR 89 HA -0.38 0.30 0.80 -0.75 4.56 4.54 3n2zB1 TYR 89 HB2 -0.65 0.03 0.09 -0.04 3.06 2.49 3n2zB1 TYR 89 HB3 -0.48 -0.14 0.27 -0.04 2.98 2.60 3n2zB1 TYR 89 HD2 -0.20 -0.04 -0.26 -0.04 7.15 6.60 3n2zB1 TYR 89 HE2 -0.44 -0.14 -0.10 -0.04 6.85 6.13 3n2zB1 THR 90 H -0.73 0.44 0.28 -0.55 8.28 7.73 3n2zB1 THR 90 HA -1.27 0.06 0.55 -0.75 4.39 2.97 3n2zB1 THR 90 HB -0.60 -0.01 -0.03 -0.04 4.32 3.64 3n2zB1 THR 90 HG23 -0.46 0.03 -0.07 -0.04 1.22 0.68 3n2zB1 GLY 91 H -0.34 0.42 0.30 -0.55 8.43 8.27 3n2zB1 GLY 91 HA2 0.05 -0.14 0.32 -0.51 4.01 3.73 3n2zB1 GLY 91 HA3 0.15 0.18 0.42 -0.51 4.01 4.25 3n2zB1 ASN 92 H -0.60 0.05 0.12 -0.55 8.53 7.56 3n2zB1 ASN 92 HA 0.01 0.28 0.84 -0.75 4.76 5.14 3n2zB1 ASN 92 HB2 0.00 -0.19 0.21 -0.04 2.88 2.86 3n2zB1 ASN 92 HB3 -0.35 0.11 -0.08 -0.04 2.79 2.42 3n2zB1 ASN 92 HD21 0.15 0.10 0.03 -0.04 7.03 7.26 3n2zB1 ASN 92 HD22 0.01 -0.07 0.09 -0.04 7.74 7.74 3n2zB1 GLU 93 H -0.04 0.08 0.09 -0.55 8.60 8.19 3n2zB1 GLU 93 HA -1.59 0.11 0.35 -0.75 4.29 2.41 3n2zB1 GLU 93 HB2 0.07 0.11 0.14 -0.04 2.09 2.37 3n2zB1 GLU 93 HB3 -0.12 -0.01 0.12 -0.04 1.99 1.94 3n2zB1 GLU 93 HG2 -0.18 0.02 0.17 -0.04 2.34 2.32 3n2zB1 GLU 93 HG3 -0.70 0.05 0.11 -0.04 2.34 1.75 3n2zB1 GLY 94 H -0.02 0.73 0.49 -0.55 8.43 9.08 3n2zB1 GLY 94 HA2 0.21 -0.01 0.42 -0.51 4.01 4.13 3n2zB1 GLY 94 HA3 0.10 0.08 0.32 -0.51 4.01 4.00 3n2zB1 ASP 95 H 0.07 0.18 0.15 -0.55 8.40 8.25 3n2zB1 ASP 95 HA 0.24 0.02 0.50 -0.75 4.63 4.62 3n2zB1 ASP 95 HB2 0.11 0.08 0.18 -0.04 2.71 3.04 3n2zB1 ASP 95 HB3 0.11 0.00 0.17 -0.04 2.70 2.94 3n2zB1 ILE 96 H 0.24 0.16 0.18 -0.55 8.25 8.28 3n2zB1 ILE 96 HA 0.44 0.09 0.32 -0.75 4.18 4.29 3n2zB1 ILE 96 HB 0.24 0.00 0.06 -0.04 1.89 2.15 3n2zB1 ILE 96 HG12 0.16 0.09 -0.60 -0.04 1.49 1.10 3n2zB1 ILE 96 HG13 0.12 -0.01 -0.16 -0.04 1.21 1.12 3n2zB1 ILE 96 HG23 0.07 0.02 -0.13 -0.04 0.93 0.84 3n2zB1 ILE 96 HD13 0.24 0.01 -0.12 -0.04 0.88 0.96 3n2zB1 ILE 97 H 0.07 0.05 -0.21 -0.55 8.25 7.62 3n2zB1 ILE 97 HA -0.19 0.12 0.35 -0.75 4.18 3.71 3n2zB1 ILE 97 HB 0.07 -0.03 0.03 -0.04 1.89 1.92 3n2zB1 ILE 97 HG12 0.01 0.08 -0.02 -0.04 1.49 1.52 3n2zB1 ILE 97 HG13 0.03 -0.13 0.01 -0.04 1.21 1.07 3n2zB1 ILE 97 HG23 0.05 0.04 -0.07 -0.04 0.93 0.91 3n2zB1 ILE 97 HD13 0.10 0.02 -0.00 -0.04 0.88 0.96 3n2zB1 TRP 98 H 0.15 0.12 -0.27 -0.55 7.97 7.42 3n2zB1 TRP 98 HA -0.13 0.10 0.32 -0.75 4.62 4.16 3n2zB1 TRP 98 HB2 -0.16 -0.02 0.08 -0.04 3.23 3.09 3n2zB1 TRP 98 HB3 -0.39 0.20 0.11 -0.04 3.23 3.11 3n2zB1 TRP 98 HD1 -1.56 -0.04 -0.22 -0.04 7.22 5.36 3n2zB1 TRP 98 HE1 -0.21 -0.02 -0.13 -0.04 10.20 9.80 3n2zB1 TRP 98 HE3 -0.05 -0.03 0.01 -0.04 7.59 7.48 3n2zB1 TRP 98 HZ2 0.02 -0.03 -0.07 -0.04 7.44 7.32 3n2zB1 TRP 98 HZ3 0.05 0.11 0.02 -0.04 7.13 7.27 3n2zB1 TRP 98 HH2 0.22 0.02 -0.01 -0.04 7.19 7.38 3n2zB1 PHE 99 H -0.08 0.26 -0.28 -0.55 8.34 7.68 3n2zB1 PHE 99 HA -0.42 0.05 0.36 -0.75 4.62 3.86 3n2zB1 PHE 99 HB2 -0.24 0.12 0.02 -0.04 3.15 3.01 3n2zB1 PHE 99 HB3 -0.74 -0.01 -0.03 -0.04 3.06 2.24 3n2zB1 PHE 99 HD2 0.06 0.02 -0.17 -0.04 7.28 7.15 3n2zB1 PHE 99 HE2 0.19 0.09 -0.25 -0.04 7.38 7.37 3n2zB1 PHE 99 HZ 0.09 -0.02 -0.45 -0.04 7.32 6.90 3n2zB1 CYS 100 H -0.30 0.32 -0.31 -0.55 8.50 7.66 3n2zB1 CYS 100 HA -1.26 0.05 0.42 -0.75 4.58 3.04 3n2zB1 CYS 100 HB2 -1.00 -0.04 0.02 -0.04 2.97 1.90 3n2zB1 CYS 100 HB3 -0.48 0.06 0.19 -0.04 2.97 2.71 3n2zB1 ASN 101 H -0.27 0.66 0.01 -0.55 8.53 8.39 3n2zB1 ASN 101 HA -0.19 0.05 0.32 -0.75 4.76 4.19 3n2zB1 ASN 101 HB2 -0.24 0.08 0.13 -0.04 2.88 2.81 3n2zB1 ASN 101 HB3 -0.20 -0.01 -0.05 -0.04 2.79 2.49 3n2zB1 ASN 101 HD21 0.02 -0.04 -0.04 -0.04 7.03 6.93 3n2zB1 ASN 101 HD22 0.01 0.01 -0.04 -0.04 7.74 7.68 3n2zB1 ASN 102 H -0.37 0.16 -0.54 -0.55 8.53 7.23 3n2zB1 ASN 102 HA -0.14 0.20 1.00 -0.75 4.76 5.07 3n2zB1 ASN 102 HB2 -0.75 0.04 0.02 -0.04 2.88 2.15 3n2zB1 ASN 102 HB3 -0.26 -0.07 0.08 -0.04 2.79 2.50 3n2zB1 ASN 102 HD21 -1.06 -0.03 -0.07 -0.04 7.03 5.83 3n2zB1 ASN 102 HD22 -1.75 0.38 0.04 -0.04 7.74 6.37 3n2zB1 THR 103 H -0.05 0.42 -0.18 -0.55 8.28 7.92 3n2zB1 THR 103 HA 0.04 0.19 0.71 -0.75 4.39 4.58 3n2zB1 THR 103 HB 0.21 0.02 0.21 -0.04 4.32 4.72 3n2zB1 THR 103 HG23 0.13 -0.07 -0.01 -0.04 1.22 1.23 3n2zB1 GLY 104 H 0.10 0.38 -0.11 -0.55 8.43 8.26 3n2zB1 GLY 104 HA2 0.24 0.09 0.28 -0.51 4.01 4.12 3n2zB1 GLY 104 HA3 0.11 -0.04 0.17 -0.51 4.01 3.75 3n2zB1 PHE 105 H 0.25 0.48 -0.45 -0.55 8.34 8.06 3n2zB1 PHE 105 HA 0.03 0.00 0.21 -0.75 4.62 4.10 3n2zB1 PHE 105 HB2 -0.00 0.24 0.04 -0.04 3.15 3.38 3n2zB1 PHE 105 HB3 -0.00 -0.06 -0.02 -0.04 3.06 2.93 3n2zB1 PHE 105 HD2 -0.03 0.00 -0.15 -0.04 7.28 7.07 3n2zB1 PHE 105 HE2 -0.04 0.02 -0.06 -0.04 7.38 7.26 3n2zB1 PHE 105 HZ -0.05 -0.04 -0.06 -0.04 7.32 7.12 3n2zB1 MET 106 H 0.21 0.34 -0.46 -0.55 8.47 8.00 3n2zB1 MET 106 HA -0.15 0.04 0.39 -0.75 4.52 4.05 3n2zB1 MET 106 HB2 0.05 0.20 0.09 -0.04 2.15 2.45 3n2zB1 MET 106 HB3 -0.30 0.02 -0.07 -0.04 2.03 1.64 3n2zB1 MET 106 HG2 -0.16 0.02 -0.05 -0.04 2.63 2.39 3n2zB1 MET 106 HG3 0.07 -0.07 -0.10 -0.04 2.56 2.42 3n2zB1 MET 106 HE3 -0.87 0.01 -0.11 -0.04 2.10 1.09 3n2zB1 TRP 107 H 0.32 0.33 -0.06 -0.55 7.97 8.02 3n2zB1 TRP 107 HA 0.02 0.05 0.42 -0.75 4.62 4.35 3n2zB1 TRP 107 HB2 0.00 0.07 0.10 -0.04 3.23 3.36 3n2zB1 TRP 107 HB3 0.03 -0.00 0.04 -0.04 3.23 3.25 3n2zB1 TRP 107 HD1 0.04 0.08 -0.03 -0.04 7.22 7.27 3n2zB1 TRP 107 HE1 -0.11 0.26 -0.03 -0.04 10.20 10.28 3n2zB1 TRP 107 HE3 0.11 -0.04 -0.02 -0.04 7.59 7.60 3n2zB1 TRP 107 HZ2 -0.17 -0.09 -0.19 -0.04 7.44 6.95 3n2zB1 TRP 107 HZ3 0.14 -0.01 -0.11 -0.04 7.13 7.11 3n2zB1 TRP 107 HH2 0.27 -0.10 -0.39 -0.04 7.19 6.93 3n2zB1 ASP 108 H 0.10 0.53 -0.18 -0.55 8.40 8.32 3n2zB1 ASP 108 HA -0.02 0.03 0.40 -0.75 4.63 4.28 3n2zB1 ASP 108 HB2 -0.04 0.08 -0.00 -0.04 2.71 2.70 3n2zB1 ASP 108 HB3 -0.07 -0.04 -0.04 -0.04 2.70 2.51 3n2zB1 VAL 109 H -0.23 0.36 -0.42 -0.55 8.24 7.40 3n2zB1 VAL 109 HA -0.22 0.06 0.73 -0.75 4.13 3.94 3n2zB1 VAL 109 HB -0.78 0.07 -0.03 -0.04 2.12 1.33 3n2zB1 VAL 109 HG13 -0.44 0.02 -0.10 -0.04 0.97 0.40 3n2zB1 VAL 109 HG23 -0.31 -0.03 0.01 -0.04 0.95 0.58 3n2zB1 ALA 110 H -0.14 0.27 -0.25 -0.55 8.40 7.74 3n2zB1 ALA 110 HA -0.09 0.04 0.29 -0.75 4.34 3.83 3n2zB1 ALA 110 HB3 -0.03 0.08 0.08 -0.04 1.41 1.49 3n2zB1 GLU 111 H -0.39 0.17 -0.11 -0.55 8.60 7.73 3n2zB1 GLU 111 HA -0.10 0.10 0.43 -0.75 4.29 3.96 3n2zB1 GLU 111 HB2 -1.15 0.01 0.09 -0.04 2.09 0.99 3n2zB1 GLU 111 HB3 -0.33 -0.01 0.06 -0.04 1.99 1.66 3n2zB1 GLU 111 HG2 -0.07 0.04 -0.16 -0.04 2.34 2.11 3n2zB1 GLU 111 HG3 0.05 0.00 0.04 -0.04 2.34 2.40 3n2zB1 GLU 112 H -0.15 0.09 -0.25 -0.55 8.60 7.74 3n2zB1 GLU 112 HA -0.06 0.03 0.35 -0.75 4.29 3.86 3n2zB1 GLU 112 HB2 -0.12 -0.01 0.08 -0.04 2.09 2.00 3n2zB1 GLU 112 HB3 -0.09 0.05 -0.09 -0.04 1.99 1.82 3n2zB1 GLU 112 HG2 -0.07 -0.04 0.02 -0.04 2.34 2.21 3n2zB1 GLU 112 HG3 -0.07 -0.02 0.02 -0.04 2.34 2.22 3n2zB1 LEU 113 H -0.07 0.39 -0.32 -0.55 8.37 7.82 3n2zB1 LEU 113 HA -0.01 0.12 0.65 -0.75 4.35 4.36 3n2zB1 LEU 113 HB2 -0.07 0.18 0.00 -0.04 1.64 1.71 3n2zB1 LEU 113 HB3 -0.01 -0.03 -0.07 -0.04 1.64 1.49 3n2zB1 LEU 113 HG -0.03 -0.01 -0.09 -0.04 1.64 1.46 3n2zB1 LEU 113 HD13 -0.06 -0.01 -0.15 -0.04 0.93 0.67 3n2zB1 LEU 113 HD23 -0.10 -0.02 -0.09 -0.04 0.89 0.63 3n2zB1 LYS 114 H 0.01 0.25 -0.42 -0.55 8.42 7.70 3n2zB1 LYS 114 HA 0.11 0.16 0.43 -0.75 4.32 4.27 3n2zB1 LYS 114 HB2 0.04 -0.17 0.24 -0.04 1.87 1.93 3n2zB1 LYS 114 HB3 0.04 0.01 0.13 -0.04 1.79 1.93 3n2zB1 LYS 114 HG2 0.04 -0.02 -0.50 -0.04 1.46 0.94 3n2zB1 LYS 114 HG3 0.06 -0.00 0.07 -0.04 1.46 1.55 3n2zB1 LYS 114 HD2 -0.02 -0.04 -0.05 -0.04 1.69 1.53 3n2zB1 LYS 114 HD3 0.00 -0.06 -0.02 -0.04 1.68 1.56 3n2zB1 LYS 114 HE2 0.03 0.18 0.00 -0.04 2.99 3.16 3n2zB1 LYS 114 HE3 -0.02 -0.04 -0.00 -0.04 2.99 2.89 3n2zB1 ALA 115 H 0.12 0.41 -0.08 -0.55 8.40 8.29 3n2zB1 ALA 115 HA 0.35 0.24 1.11 -0.75 4.34 5.29 3n2zB1 ALA 115 HB3 0.01 -0.00 -0.23 -0.04 1.41 1.15 3n2zB1 MET 116 H -0.09 0.58 0.37 -0.55 8.47 8.78 3n2zB1 MET 116 HA -0.11 0.22 0.78 -0.75 4.52 4.65 3n2zB1 MET 116 HB2 -1.63 0.00 0.08 -0.04 2.15 0.56 3n2zB1 MET 116 HB3 -0.63 -0.04 0.13 -0.04 2.03 1.45 3n2zB1 MET 116 HG2 -0.31 0.05 -0.09 -0.04 2.63 2.24 3n2zB1 MET 116 HG3 -0.52 -0.06 -0.03 -0.04 2.56 1.91 3n2zB1 MET 116 HE3 -1.47 0.01 -0.10 -0.04 2.10 0.49 3n2zB1 LEU 117 H -0.18 0.64 0.37 -0.55 8.37 8.66 3n2zB1 LEU 117 HA -0.33 0.26 1.04 -0.75 4.35 4.57 3n2zB1 LEU 117 HB2 -0.39 -0.13 0.14 -0.04 1.64 1.21 3n2zB1 LEU 117 HB3 -0.58 -0.01 -0.01 -0.04 1.64 1.00 3n2zB1 LEU 117 HG -0.29 0.10 -0.10 -0.04 1.64 1.31 3n2zB1 LEU 117 HD13 -1.07 -0.02 -0.15 -0.04 0.93 -0.35 3n2zB1 LEU 117 HD23 -0.31 0.03 -0.17 -0.04 0.89 0.39 3n2zB1 VAL 118 H -0.39 0.82 0.39 -0.55 8.24 8.50 3n2zB1 VAL 118 HA -0.11 0.40 1.11 -0.75 4.13 4.77 3n2zB1 VAL 118 HB -0.11 -0.04 0.04 -0.04 2.12 1.97 3n2zB1 VAL 118 HG13 -0.05 -0.01 -0.15 -0.04 0.97 0.71 3n2zB1 VAL 118 HG23 -0.10 0.01 -0.23 -0.04 0.95 0.59 3n2zB1 PHE 119 H 0.05 0.55 0.27 -0.55 8.34 8.65 3n2zB1 PHE 119 HA -0.22 0.16 0.95 -0.75 4.62 4.75 3n2zB1 PHE 119 HB2 -0.16 -0.08 0.15 -0.04 3.15 3.02 3n2zB1 PHE 119 HB3 -0.13 -0.03 0.00 -0.04 3.06 2.86 3n2zB1 PHE 119 HD2 -0.31 -0.02 -0.19 -0.04 7.28 6.72 3n2zB1 PHE 119 HE2 -0.52 0.03 -0.12 -0.04 7.38 6.74 3n2zB1 PHE 119 HZ -0.36 0.07 -0.03 -0.04 7.32 6.96 3n2zB1 ALA 120 H -0.44 0.56 0.20 -0.55 8.40 8.17 3n2zB1 ALA 120 HA 0.09 0.12 1.04 -0.75 4.34 4.83 3n2zB1 ALA 120 HB3 -0.22 0.03 0.04 -0.04 1.41 1.21 3n2zB1 GLU 121 H 0.20 0.62 0.35 -0.55 8.60 9.22 3n2zB1 GLU 121 HA 0.28 -0.05 0.51 -0.75 4.29 4.27 3n2zB1 GLU 121 HB2 0.20 -0.07 0.12 -0.04 2.09 2.31 3n2zB1 GLU 121 HB3 0.25 -0.01 0.15 -0.04 1.99 2.35 3n2zB1 GLU 121 HG2 0.35 0.32 -0.06 -0.04 2.34 2.90 3n2zB1 GLU 121 HG3 0.34 -0.02 0.11 -0.04 2.34 2.73 3n2zB1 HIS 122 H 0.43 0.09 0.13 -0.55 8.41 8.51 3n2zB1 HIS 122 HA 0.26 0.09 0.52 -0.75 4.63 4.75 3n2zB1 HIS 122 HB2 0.23 0.10 -0.31 -0.04 3.26 3.23 3n2zB1 HIS 122 HB3 0.36 -0.04 -0.09 -0.04 3.20 3.39 3n2zB1 HIS 122 HD2 0.16 0.18 0.05 -0.04 6.97 7.32 3n2zB1 HIS 122 HE1 0.43 -0.02 -0.09 -0.04 7.75 8.03 3n2zB1 ARG 123 H 0.17 0.10 0.16 -0.55 8.46 8.33 3n2zB1 ARG 123 HA 0.31 0.18 0.47 -0.75 4.34 4.55 3n2zB1 ARG 123 HB2 0.04 0.02 0.03 -0.04 1.90 1.95 3n2zB1 ARG 123 HB3 0.32 0.04 0.10 -0.04 1.80 2.21 3n2zB1 ARG 123 HG2 0.06 -0.07 0.11 -0.04 1.67 1.73 3n2zB1 ARG 123 HG3 0.48 -0.04 0.01 -0.04 1.67 2.09 3n2zB1 ARG 123 HD2 0.21 -0.15 0.02 -0.04 3.22 3.26 3n2zB1 ARG 123 HD3 0.36 0.18 0.05 -0.04 3.22 3.76 3n2zB1 TYR 124 H -0.05 0.64 0.30 -0.55 8.29 8.63 3n2zB1 TYR 124 HA -0.07 -0.07 0.24 -0.75 4.56 3.91 3n2zB1 TYR 124 HB2 -0.14 0.20 0.14 -0.04 3.06 3.22 3n2zB1 TYR 124 HB3 -0.27 -0.05 0.13 -0.04 2.98 2.75 3n2zB1 TYR 124 HD2 -0.47 -0.01 -0.29 -0.04 7.15 6.34 3n2zB1 TYR 124 HE2 -0.16 0.20 -0.20 -0.04 6.85 6.65 3n2zB1 TYR 125 H 0.39 0.45 -0.20 -0.55 8.29 8.38 3n2zB1 TYR 125 HA 0.28 0.10 0.71 -0.75 4.56 4.90 3n2zB1 TYR 125 HB2 0.32 0.17 -0.01 -0.04 3.06 3.50 3n2zB1 TYR 125 HB3 0.27 -0.16 -0.09 -0.04 2.98 2.97 3n2zB1 TYR 125 HD2 0.28 0.05 -0.29 -0.04 7.15 7.14 3n2zB1 TYR 125 HE2 0.05 0.09 -0.10 -0.04 6.85 6.85 3n2zB1 GLY 126 H 0.30 0.11 -0.00 -0.55 8.43 8.29 3n2zB1 GLY 126 HA2 0.19 0.03 0.33 -0.51 4.01 4.05 3n2zB1 GLY 126 HA3 0.24 -0.07 0.47 -0.51 4.01 4.14 3n2zB1 GLU 127 H 0.21 0.09 0.22 -0.55 8.60 8.57 3n2zB1 GLU 127 HA 0.16 0.16 0.63 -0.75 4.29 4.48 3n2zB1 GLU 127 HB2 0.25 -0.03 0.10 -0.04 2.09 2.36 3n2zB1 GLU 127 HB3 0.25 0.07 0.16 -0.04 1.99 2.43 3n2zB1 GLU 127 HG2 0.15 0.05 0.01 -0.04 2.34 2.51 3n2zB1 GLU 127 HG3 0.16 -0.10 -0.03 -0.04 2.34 2.33 3n2zB1 SER 128 H 0.24 0.41 -0.13 -0.55 8.46 8.43 3n2zB1 SER 128 HA 0.30 0.39 0.81 -0.75 4.49 5.24 3n2zB1 SER 128 HB2 0.32 0.22 0.08 -0.04 3.95 4.53 3n2zB1 SER 128 HB3 0.41 0.03 0.10 -0.04 3.93 4.42 3n2zB1 LEU 129 H 0.11 0.32 -0.43 -0.55 8.37 7.82 3n2zB1 LEU 129 HA -0.30 0.10 0.73 -0.75 4.35 4.12 3n2zB1 LEU 129 HB2 0.01 -0.07 0.06 -0.04 1.64 1.59 3n2zB1 LEU 129 HB3 -0.09 0.03 -0.03 -0.04 1.64 1.51 3n2zB1 LEU 129 HG 0.15 0.08 -0.13 -0.04 1.64 1.70 3n2zB1 LEU 129 HD13 0.16 -0.01 -0.48 -0.04 0.93 0.56 3n2zB1 LEU 129 HD23 0.12 -0.01 -0.17 -0.04 0.89 0.79 3n2zB1 PRO 130 HA -0.89 0.10 0.34 -0.51 4.44 3.48 3n2zB1 PRO 130 HB2 -1.29 0.03 0.01 -0.04 2.28 1.00 3n2zB1 PRO 130 HB3 -1.20 0.07 -0.00 -0.04 2.02 0.85 3n2zB1 PRO 130 HG2 -1.40 0.10 0.00 -0.04 2.03 0.69 3n2zB1 PRO 130 HG3 -1.64 0.08 0.00 -0.04 2.03 0.43 3n2zB1 PRO 130 HD2 -1.47 0.10 0.17 -0.04 3.68 2.44 3n2zB1 PRO 130 HD3 -1.03 0.09 0.33 -0.04 3.65 3.00 3n2zB1 PHE 131 H -0.31 0.12 -0.18 -0.55 8.34 7.42 3n2zB1 PHE 131 HA -0.03 0.26 0.77 -0.75 4.62 4.87 3n2zB1 PHE 131 HB2 0.07 -0.02 -0.18 -0.04 3.15 2.98 3n2zB1 PHE 131 HB3 0.17 -0.04 0.03 -0.04 3.06 3.17 3n2zB1 PHE 131 HD2 0.04 0.07 -0.02 -0.04 7.28 7.34 3n2zB1 PHE 131 HE2 0.12 0.07 0.00 -0.04 7.38 7.53 3n2zB1 PHE 131 HZ 0.12 -0.03 -0.05 -0.04 7.32 7.32 3n2zB1 GLY 132 H -0.04 0.37 -0.42 -0.55 8.43 7.80 3n2zB1 GLY 132 HA2 0.04 0.12 0.27 -0.51 4.01 3.92 3n2zB1 GLY 132 HA3 0.06 0.03 0.41 -0.51 4.01 4.00 3n2zB1 ASP 133 H 0.06 0.17 0.22 -0.55 8.40 8.30 3n2zB1 ASP 133 HA 0.10 0.09 0.40 -0.75 4.63 4.47 3n2zB1 ASP 133 HB2 0.04 0.02 0.10 -0.04 2.71 2.83 3n2zB1 ASP 133 HB3 0.05 0.04 0.08 -0.04 2.70 2.83 3n2zB1 ASN 134 H 0.06 0.31 -0.07 -0.55 8.53 8.29 3n2zB1 ASN 134 HA -0.08 0.09 0.48 -0.75 4.76 4.49 3n2zB1 ASN 134 HB2 0.04 0.26 0.11 -0.04 2.88 3.25 3n2zB1 ASN 134 HB3 -0.47 -0.05 0.07 -0.04 2.79 2.30 3n2zB1 ASN 134 HD21 -0.00 0.02 0.00 -0.04 7.03 7.01 3n2zB1 ASN 134 HD22 0.02 -0.12 0.05 -0.04 7.74 7.65 3n2zB1 SER 135 H 0.10 0.34 -0.76 -0.55 8.46 7.59 3n2zB1 SER 135 HA 0.25 0.02 0.21 -0.75 4.49 4.22 3n2zB1 SER 135 HB2 -0.01 0.10 -0.06 -0.04 3.95 3.94 3n2zB1 SER 135 HB3 -0.35 0.02 -0.03 -0.04 3.93 3.53 3n2zB1 PHE 136 H 0.25 0.18 -0.41 -0.55 8.34 7.81 3n2zB1 PHE 136 HA 0.05 0.20 0.69 -0.75 4.62 4.80 3n2zB1 PHE 136 HB2 0.10 0.01 -0.01 -0.04 3.15 3.21 3n2zB1 PHE 136 HB3 0.21 0.04 0.08 -0.04 3.06 3.34 3n2zB1 PHE 136 HD2 0.01 0.03 -0.11 -0.04 7.28 7.17 3n2zB1 PHE 136 HE2 -0.04 -0.05 -0.09 -0.04 7.38 7.16 3n2zB1 PHE 136 HZ -0.07 0.31 0.08 -0.04 7.32 7.60 3n2zB1 LYS 137 H -0.05 0.55 -0.25 -0.55 8.42 8.11 3n2zB1 LYS 137 HA -0.00 0.02 0.37 -0.75 4.32 3.96 3n2zB1 LYS 137 HB2 -0.27 -0.04 0.21 -0.04 1.87 1.73 3n2zB1 LYS 137 HB3 -0.57 -0.08 0.20 -0.04 1.79 1.30 3n2zB1 LYS 137 HG2 -0.11 -0.03 -0.13 -0.04 1.46 1.15 3n2zB1 LYS 137 HG3 -0.09 0.01 0.03 -0.04 1.46 1.36 3n2zB1 LYS 137 HD2 -0.18 -0.02 0.03 -0.04 1.69 1.48 3n2zB1 LYS 137 HD3 -0.50 -0.01 0.04 -0.04 1.68 1.17 3n2zB1 LYS 137 HE2 -0.05 -0.02 -0.02 -0.04 2.99 2.86 3n2zB1 LYS 137 HE3 -0.05 0.01 -0.01 -0.04 2.99 2.90 3n2zB1 ASP 138 H -0.02 0.07 0.05 -0.55 8.40 7.95 3n2zB1 ASP 138 HA 0.06 0.38 0.83 -0.75 4.63 5.14 3n2zB1 ASP 138 HB2 0.02 -0.10 0.16 -0.04 2.71 2.75 3n2zB1 ASP 138 HB3 0.01 0.16 -0.01 -0.04 2.70 2.83 3n2zB1 SER 139 H 0.02 0.28 0.17 -0.55 8.46 8.38 3n2zB1 SER 139 HA -0.04 0.12 0.35 -0.75 4.49 4.17 3n2zB1 SER 139 HB2 0.02 0.44 0.19 -0.04 3.95 4.56 3n2zB1 SER 139 HB3 -0.02 -0.09 0.13 -0.04 3.93 3.90 3n2zB1 ARG 140 H -0.02 0.03 -0.31 -0.55 8.46 7.61 3n2zB1 ARG 140 HA -0.13 0.12 0.44 -0.75 4.34 4.02 3n2zB1 ARG 140 HB2 -0.03 -0.04 0.06 -0.04 1.90 1.85 3n2zB1 ARG 140 HB3 -0.15 0.04 -0.10 -0.04 1.80 1.54 3n2zB1 ARG 140 HG2 -0.08 0.01 -0.01 -0.04 1.67 1.55 3n2zB1 ARG 140 HG3 -0.07 0.03 0.02 -0.04 1.67 1.61 3n2zB1 ARG 140 HD2 -0.03 -0.01 0.00 -0.04 3.22 3.15 3n2zB1 ARG 140 HD3 -0.04 0.00 -0.01 -0.04 3.22 3.14 3n2zB1 HIS 141 H 0.04 0.13 -0.19 -0.55 8.41 7.86 3n2zB1 HIS 141 HA -0.28 0.05 0.46 -0.75 4.63 4.11 3n2zB1 HIS 141 HB2 -0.12 -0.11 0.10 -0.04 3.26 3.10 3n2zB1 HIS 141 HB3 -0.05 0.14 -0.07 -0.04 3.20 3.17 3n2zB1 HIS 141 HD2 -0.64 -0.07 -0.18 -0.04 6.97 6.04 3n2zB1 HIS 141 HE1 -0.17 0.01 -0.02 -0.04 7.75 7.52 3n2zB1 LEU 142 H -0.15 0.29 -0.23 -0.55 8.37 7.73 3n2zB1 LEU 142 HA -0.35 0.14 0.68 -0.75 4.35 4.07 3n2zB1 LEU 142 HB2 -0.58 0.05 -0.01 -0.04 1.64 1.06 3n2zB1 LEU 142 HB3 -1.66 -0.04 0.04 -0.04 1.64 -0.06 3n2zB1 LEU 142 HG -0.31 0.11 -0.03 -0.04 1.64 1.36 3n2zB1 LEU 142 HD13 -0.49 -0.01 -0.12 -0.04 0.93 0.27 3n2zB1 LEU 142 HD23 -0.94 -0.04 -0.02 -0.04 0.89 -0.15 3n2zB1 ASN 143 H -0.31 0.19 -0.54 -0.55 8.53 7.32 3n2zB1 ASN 143 HA -0.21 0.07 0.32 -0.75 4.76 4.18 3n2zB1 ASN 143 HB2 -0.39 0.13 0.14 -0.04 2.88 2.72 3n2zB1 ASN 143 HB3 -1.26 -0.01 0.03 -0.04 2.79 1.50 3n2zB1 ASN 143 HD21 -0.16 -0.05 -0.08 -0.04 7.03 6.70 3n2zB1 ASN 143 HD22 -1.08 -0.01 -0.11 -0.04 7.74 6.50 3n2zB1 PHE 144 H -0.38 0.16 -0.42 -0.55 8.34 7.16 3n2zB1 PHE 144 HA 0.10 0.05 0.36 -0.75 4.62 4.38 3n2zB1 PHE 144 HB2 0.16 0.03 -0.01 -0.04 3.15 3.29 3n2zB1 PHE 144 HB3 0.09 0.13 0.14 -0.04 3.06 3.38 3n2zB1 PHE 144 HD2 0.21 0.04 -0.09 -0.04 7.28 7.40 3n2zB1 PHE 144 HE2 0.15 -0.01 -0.07 -0.04 7.38 7.41 3n2zB1 PHE 144 HZ 0.04 -0.03 -0.06 -0.04 7.32 7.24 3n2zB1 LEU 145 H -0.19 0.57 -0.53 -0.55 8.37 7.68 3n2zB1 LEU 145 HA 0.03 0.08 0.71 -0.75 4.35 4.42 3n2zB1 LEU 145 HB2 -1.71 -0.03 -0.01 -0.04 1.64 -0.15 3n2zB1 LEU 145 HB3 -0.44 0.17 0.16 -0.04 1.64 1.49 3n2zB1 LEU 145 HG 0.05 -0.08 -0.09 -0.04 1.64 1.48 3n2zB1 LEU 145 HD13 0.24 -0.01 -0.09 -0.04 0.93 1.03 3n2zB1 LEU 145 HD23 -0.32 -0.01 0.02 -0.04 0.89 0.54 3n2zB1 THR 146 H 0.21 0.34 0.12 -0.55 8.28 8.40 3n2zB1 THR 146 HA 0.15 0.17 0.65 -0.75 4.39 4.61 3n2zB1 THR 146 HB 0.14 -0.12 0.15 -0.04 4.32 4.45 3n2zB1 THR 146 HG23 0.04 0.07 -0.16 -0.04 1.22 1.13 3n2zB1 SER 147 H 0.27 0.18 0.14 -0.55 8.46 8.51 3n2zB1 SER 147 HA 0.43 0.15 0.52 -0.75 4.49 4.83 3n2zB1 SER 147 HB2 0.51 0.08 0.02 -0.04 3.95 4.52 3n2zB1 SER 147 HB3 0.64 0.03 0.06 -0.04 3.93 4.62 3n2zB1 GLU 148 H 0.21 0.08 -0.05 -0.55 8.60 8.29 3n2zB1 GLU 148 HA 0.27 0.14 0.33 -0.75 4.29 4.27 3n2zB1 GLU 148 HB2 -0.12 -0.04 0.05 -0.04 2.09 1.94 3n2zB1 GLU 148 HB3 -0.14 0.09 -0.02 -0.04 1.99 1.88 3n2zB1 GLU 148 HG2 -0.14 0.09 -0.01 -0.04 2.34 2.25 3n2zB1 GLU 148 HG3 0.02 0.07 -0.01 -0.04 2.34 2.38 3n2zB1 GLN 149 H 0.28 0.04 -0.27 -0.55 8.47 7.97 3n2zB1 GLN 149 HA 0.49 0.03 0.36 -0.75 4.36 4.48 3n2zB1 GLN 149 HB2 0.27 0.06 0.15 -0.04 2.15 2.59 3n2zB1 GLN 149 HB3 0.33 0.12 0.10 -0.04 2.02 2.53 3n2zB1 GLN 149 HG2 0.43 -0.15 0.02 -0.04 2.40 2.65 3n2zB1 GLN 149 HG3 0.35 0.15 0.02 -0.04 2.39 2.86 3n2zB1 GLN 149 HE21 0.44 -0.20 0.08 -0.04 6.97 7.25 3n2zB1 GLN 149 HE22 0.48 0.09 -0.01 -0.04 7.69 8.21 3n2zB1 ALA 150 H 0.07 0.31 -0.22 -0.55 8.40 8.02 3n2zB1 ALA 150 HA -0.41 -0.00 0.43 -0.75 4.34 3.60 3n2zB1 ALA 150 HB3 -0.47 0.05 0.13 -0.04 1.41 1.08 3n2zB1 LEU 151 H -0.03 0.61 -0.05 -0.55 8.37 8.35 3n2zB1 LEU 151 HA -0.30 0.01 0.37 -0.75 4.35 3.68 3n2zB1 LEU 151 HB2 0.23 0.05 0.11 -0.04 1.64 1.99 3n2zB1 LEU 151 HB3 0.16 0.02 -0.00 -0.04 1.64 1.78 3n2zB1 LEU 151 HG 0.23 0.12 -0.01 -0.04 1.64 1.94 3n2zB1 LEU 151 HD13 0.44 -0.01 -0.18 -0.04 0.93 1.14 3n2zB1 LEU 151 HD23 0.15 -0.01 -0.05 -0.04 0.89 0.94 3n2zB1 ALA 152 H -0.03 0.62 -0.13 -0.55 8.40 8.31 3n2zB1 ALA 152 HA -0.24 0.02 0.40 -0.75 4.34 3.76 3n2zB1 ALA 152 HB3 -0.41 0.02 0.10 -0.04 1.41 1.08 3n2zB1 ASP 153 H -0.33 0.47 -0.17 -0.55 8.40 7.83 3n2zB1 ASP 153 HA -0.07 -0.01 0.36 -0.75 4.63 4.16 3n2zB1 ASP 153 HB2 -0.45 0.17 0.17 -0.04 2.71 2.56 3n2zB1 ASP 153 HB3 -0.05 -0.06 -0.00 -0.04 2.70 2.55 3n2zB1 PHE 154 H -0.54 0.50 -0.15 -0.55 8.34 7.60 3n2zB1 PHE 154 HA -0.05 -0.03 0.39 -0.75 4.62 4.18 3n2zB1 PHE 154 HB2 -1.13 0.15 0.13 -0.04 3.15 2.25 3n2zB1 PHE 154 HB3 -0.68 -0.04 0.01 -0.04 3.06 2.30 3n2zB1 PHE 154 HD2 -0.28 -0.03 -0.09 -0.04 7.28 6.84 3n2zB1 PHE 154 HE2 -0.13 0.01 -0.21 -0.04 7.38 7.01 3n2zB1 PHE 154 HZ -0.10 0.14 -0.11 -0.04 7.32 7.20 3n2zB1 ALA 155 H -0.21 0.46 -0.17 -0.55 8.40 7.93 3n2zB1 ALA 155 HA 0.03 0.05 0.40 -0.75 4.34 4.06 3n2zB1 ALA 155 HB3 -0.15 0.03 0.10 -0.04 1.41 1.35 3n2zB1 GLU 156 H -0.08 0.54 -0.04 -0.55 8.60 8.48 3n2zB1 GLU 156 HA 0.04 -0.00 0.36 -0.75 4.29 3.93 3n2zB1 GLU 156 HB2 0.17 0.09 0.15 -0.04 2.09 2.46 3n2zB1 GLU 156 HB3 0.28 -0.05 0.06 -0.04 1.99 2.24 3n2zB1 GLU 156 HG2 -0.07 0.19 0.14 -0.04 2.34 2.57 3n2zB1 GLU 156 HG3 0.14 -0.07 0.02 -0.04 2.34 2.39 3n2zB1 LEU 157 H -0.05 0.64 -0.20 -0.55 8.37 8.21 3n2zB1 LEU 157 HA -0.80 -0.02 0.40 -0.75 4.35 3.18 3n2zB1 LEU 157 HB2 -0.08 0.01 0.02 -0.04 1.64 1.55 3n2zB1 LEU 157 HB3 0.03 0.10 0.08 -0.04 1.64 1.81 3n2zB1 LEU 157 HG -0.27 0.00 -0.25 -0.04 1.64 1.08 3n2zB1 LEU 157 HD13 -1.01 -0.02 -0.08 -0.04 0.93 -0.22 3n2zB1 LEU 157 HD23 -0.02 -0.01 -0.12 -0.04 0.89 0.70 3n2zB1 ILE 158 H -0.16 0.62 -0.10 -0.55 8.25 8.06 3n2zB1 ILE 158 HA -0.18 -0.05 0.40 -0.75 4.18 3.59 3n2zB1 ILE 158 HB -0.18 0.07 0.16 -0.04 1.89 1.90 3n2zB1 ILE 158 HG12 -0.59 -0.10 -0.04 -0.04 1.49 0.72 3n2zB1 ILE 158 HG13 -0.65 0.18 0.06 -0.04 1.21 0.75 3n2zB1 ILE 158 HG23 -0.19 0.02 -0.04 -0.04 0.93 0.69 3n2zB1 ILE 158 HD13 -0.64 -0.00 -0.12 -0.04 0.88 0.08 3n2zB1 LYS 159 H -0.08 0.63 -0.09 -0.55 8.42 8.33 3n2zB1 LYS 159 HA -0.03 0.03 0.31 -0.75 4.32 3.87 3n2zB1 LYS 159 HB2 -0.01 0.15 0.19 -0.04 1.87 2.16 3n2zB1 LYS 159 HB3 0.02 -0.05 -0.02 -0.04 1.79 1.70 3n2zB1 LYS 159 HG2 0.02 0.01 0.04 -0.04 1.46 1.49 3n2zB1 LYS 159 HG3 0.04 -0.01 -0.03 -0.04 1.46 1.42 3n2zB1 LYS 159 HD2 0.05 -0.03 -0.02 -0.04 1.69 1.65 3n2zB1 LYS 159 HD3 0.03 -0.01 -0.01 -0.04 1.68 1.65 3n2zB1 LYS 159 HE2 0.05 -0.03 -0.03 -0.04 2.99 2.95 3n2zB1 LYS 159 HE3 0.04 -0.03 -0.02 -0.04 2.99 2.94 3n2zB1 HIS 160 H -0.13 0.52 -0.19 -0.55 8.41 8.06 3n2zB1 HIS 160 HA -0.10 -0.03 0.41 -0.75 4.63 4.16 3n2zB1 HIS 160 HB2 -0.56 0.00 0.11 -0.04 3.26 2.77 3n2zB1 HIS 160 HB3 -0.80 0.18 0.17 -0.04 3.20 2.71 3n2zB1 HIS 160 HD2 -0.37 0.02 -0.14 -0.04 6.97 6.43 3n2zB1 HIS 160 HE1 0.17 -0.02 0.01 -0.04 7.75 7.87 3n2zB1 LEU 161 H -0.18 0.59 -0.08 -0.55 8.37 8.15 3n2zB1 LEU 161 HA -0.23 -0.06 0.47 -0.75 4.35 3.78 3n2zB1 LEU 161 HB2 -0.14 0.15 0.10 -0.04 1.64 1.71 3n2zB1 LEU 161 HB3 -0.14 -0.07 -0.01 -0.04 1.64 1.38 3n2zB1 LEU 161 HG -0.21 0.31 0.02 -0.04 1.64 1.71 3n2zB1 LEU 161 HD13 -0.08 -0.02 -0.12 -0.04 0.93 0.67 3n2zB1 LEU 161 HD23 -0.08 -0.04 -0.09 -0.04 0.89 0.63 3n2zB1 LYS 162 H -0.10 0.59 -0.10 -0.55 8.42 8.26 3n2zB1 LYS 162 HA -0.02 -0.07 0.26 -0.75 4.32 3.73 3n2zB1 LYS 162 HB2 -0.03 0.09 0.06 -0.04 1.87 1.95 3n2zB1 LYS 162 HB3 0.00 -0.00 0.01 -0.04 1.79 1.76 3n2zB1 LYS 162 HG2 -0.05 -0.12 -0.16 -0.04 1.46 1.08 3n2zB1 LYS 162 HG3 -0.07 0.07 -0.09 -0.04 1.46 1.34 3n2zB1 LYS 162 HD2 0.01 0.04 -0.00 -0.04 1.69 1.69 3n2zB1 LYS 162 HD3 0.01 0.10 -0.20 -0.04 1.68 1.55 3n2zB1 LYS 162 HE2 -0.09 -0.11 -0.06 -0.04 2.99 2.69 3n2zB1 LYS 162 HE3 -0.06 -0.06 -0.02 -0.04 2.99 2.81 3n2zB1 ARG 163 H -0.08 0.34 -0.30 -0.55 8.46 7.87 3n2zB1 ARG 163 HA -0.01 0.00 0.42 -0.75 4.34 4.00 3n2zB1 ARG 163 HB2 -0.03 0.25 0.16 -0.04 1.90 2.24 3n2zB1 ARG 163 HB3 -0.07 0.02 0.09 -0.04 1.80 1.80 3n2zB1 ARG 163 HG2 0.01 -0.04 -0.02 -0.04 1.67 1.57 3n2zB1 ARG 163 HG3 0.01 -0.02 0.02 -0.04 1.67 1.64 3n2zB1 ARG 163 HD2 0.05 -0.06 -0.02 -0.04 3.22 3.14 3n2zB1 ARG 163 HD3 0.04 0.03 -0.05 -0.04 3.22 3.19 3n2zB1 THR 164 H -0.22 0.57 -0.02 -0.55 8.28 8.07 3n2zB1 THR 164 HA -0.07 -0.01 0.52 -0.75 4.39 4.08 3n2zB1 THR 164 HB -0.39 0.07 0.20 -0.04 4.32 4.16 3n2zB1 THR 164 HG23 -0.06 -0.04 -0.12 -0.04 1.22 0.96 3n2zB1 ILE 165 H -0.08 0.62 0.12 -0.55 8.25 8.36 3n2zB1 ILE 165 HA 0.04 0.12 0.66 -0.75 4.18 4.24 3n2zB1 ILE 165 HB -0.07 0.04 0.08 -0.04 1.89 1.90 3n2zB1 ILE 165 HG12 -0.04 -0.04 -0.03 -0.04 1.49 1.34 3n2zB1 ILE 165 HG13 -0.04 -0.06 -0.08 -0.04 1.21 0.99 3n2zB1 ILE 165 HG23 0.08 -0.02 -0.16 -0.04 0.93 0.79 3n2zB1 ILE 165 HD13 -0.11 0.00 0.01 -0.04 0.88 0.75 3n2zB1 PRO 166 HA 0.09 0.04 0.51 -0.51 4.44 4.57 3n2zB1 PRO 166 HB2 0.07 -0.01 0.07 -0.04 2.28 2.36 3n2zB1 PRO 166 HB3 0.05 0.05 0.13 -0.04 2.02 2.21 3n2zB1 PRO 166 HG2 0.10 -0.03 0.16 -0.04 2.03 2.22 3n2zB1 PRO 166 HG3 0.06 0.02 0.13 -0.04 2.03 2.20 3n2zB1 PRO 166 HD2 0.11 -0.01 0.25 -0.04 3.68 3.99 3n2zB1 PRO 166 HD3 0.06 0.36 0.34 -0.04 3.65 4.36 3n2zB1 GLY 167 H 0.12 0.16 0.19 -0.55 8.43 8.36 3n2zB1 GLY 167 HA2 0.09 0.02 0.36 -0.51 4.01 3.96 3n2zB1 GLY 167 HA3 0.14 0.14 0.75 -0.51 4.01 4.53 3n2zB1 ALA 168 H 0.29 0.42 -0.25 -0.55 8.40 8.31 3n2zB1 ALA 168 HA 0.32 0.05 0.35 -0.75 4.34 4.31 3n2zB1 ALA 168 HB3 0.01 0.04 -0.04 -0.04 1.41 1.39 3n2zB1 GLU 169 H 0.09 0.21 0.03 -0.55 8.60 8.38 3n2zB1 GLU 169 HA 0.05 0.00 0.36 -0.75 4.29 3.95 3n2zB1 GLU 169 HB2 0.05 -0.02 -0.01 -0.04 2.09 2.07 3n2zB1 GLU 169 HB3 0.05 0.22 0.13 -0.04 1.99 2.35 3n2zB1 GLU 169 HG2 0.09 -0.04 -0.08 -0.04 2.34 2.27 3n2zB1 GLU 169 HG3 0.06 -0.01 -0.02 -0.04 2.34 2.32 3n2zB1 ASN 170 H 0.14 0.10 -0.30 -0.55 8.53 7.93 3n2zB1 ASN 170 HA 0.18 0.26 1.01 -0.75 4.76 5.45 3n2zB1 ASN 170 HB2 0.12 -0.07 0.05 -0.04 2.88 2.93 3n2zB1 ASN 170 HB3 0.15 0.02 0.19 -0.04 2.79 3.11 3n2zB1 ASN 170 HD21 0.03 -0.05 -0.02 -0.04 7.03 6.95 3n2zB1 ASN 170 HD22 0.05 -0.01 0.00 -0.04 7.74 7.73 3n2zB1 GLN 171 H 0.16 0.69 0.05 -0.55 8.47 8.82 3n2zB1 GLN 171 HA 0.29 0.14 0.66 -0.75 4.36 4.70 3n2zB1 GLN 171 HB2 0.17 0.07 0.10 -0.04 2.15 2.45 3n2zB1 GLN 171 HB3 0.16 -0.00 -0.09 -0.04 2.02 2.05 3n2zB1 GLN 171 HG2 0.39 0.01 -0.07 -0.04 2.40 2.69 3n2zB1 GLN 171 HG3 0.31 0.20 0.04 -0.04 2.39 2.90 3n2zB1 GLN 171 HE21 0.28 0.02 -0.13 -0.04 6.97 7.10 3n2zB1 GLN 171 HE22 0.14 -0.06 -0.03 -0.04 7.69 7.70 3n2zB1 PRO 172 HA -0.98 0.15 0.70 -0.51 4.44 3.80 3n2zB1 PRO 172 HB2 -0.46 -0.07 -0.03 -0.04 2.28 1.68 3n2zB1 PRO 172 HB3 -1.54 0.07 0.10 -0.04 2.02 0.60 3n2zB1 PRO 172 HG2 -0.19 -0.05 0.18 -0.04 2.03 1.93 3n2zB1 PRO 172 HG3 -0.49 0.07 0.18 -0.04 2.03 1.74 3n2zB1 PRO 172 HD2 -0.02 0.11 0.35 -0.04 3.68 4.08 3n2zB1 PRO 172 HD3 -0.33 0.16 0.27 -0.04 3.65 3.70 3n2zB1 VAL 173 H -0.36 0.24 0.22 -0.55 8.24 7.79 3n2zB1 VAL 173 HA -0.14 0.27 1.21 -0.75 4.13 4.71 3n2zB1 VAL 173 HB -0.15 -0.03 0.02 -0.04 2.12 1.92 3n2zB1 VAL 173 HG13 -0.21 0.12 0.08 -0.04 0.97 0.92 3n2zB1 VAL 173 HG23 -0.19 -0.04 -0.12 -0.04 0.95 0.56 3n2zB1 ILE 174 H -0.07 0.73 0.39 -0.55 8.25 8.76 3n2zB1 ILE 174 HA -0.08 0.15 0.99 -0.75 4.18 4.49 3n2zB1 ILE 174 HB 0.03 -0.03 0.10 -0.04 1.89 1.95 3n2zB1 ILE 174 HG12 0.30 -0.00 -0.11 -0.04 1.49 1.64 3n2zB1 ILE 174 HG13 0.02 -0.01 -0.27 -0.04 1.21 0.90 3n2zB1 ILE 174 HG23 0.21 -0.01 -0.30 -0.04 0.93 0.78 3n2zB1 ILE 174 HD13 0.12 0.01 -0.10 -0.04 0.88 0.87 3n2zB1 ALA 175 H -0.11 0.59 0.36 -0.55 8.40 8.69 3n2zB1 ALA 175 HA 0.00 0.27 0.78 -0.75 4.34 4.64 3n2zB1 ALA 175 HB3 -0.03 -0.00 0.14 -0.04 1.41 1.47 3n2zB1 ILE 176 H -0.18 0.66 0.35 -0.55 8.25 8.54 3n2zB1 ILE 176 HA -0.14 0.18 0.98 -0.75 4.18 4.44 3n2zB1 ILE 176 HB -0.10 -0.05 -0.08 -0.04 1.89 1.62 3n2zB1 ILE 176 HG12 -0.07 0.10 -0.26 -0.04 1.49 1.22 3n2zB1 ILE 176 HG13 -0.04 -0.01 -0.16 -0.04 1.21 0.96 3n2zB1 ILE 176 HG23 0.01 -0.02 -0.09 -0.04 0.93 0.79 3n2zB1 ILE 176 HD13 0.06 0.02 -0.20 -0.04 0.88 0.72 3n2zB1 GLY 177 H -0.26 0.54 0.29 -0.55 8.43 8.46 3n2zB1 GLY 177 HA2 -0.91 0.06 0.46 -0.51 4.01 3.12 3n2zB1 GLY 177 HA3 -0.56 0.22 -0.23 -0.51 4.01 2.93 3n2zB1 GLY 178 H -0.22 0.21 0.07 -0.55 8.43 7.95 3n2zB1 GLY 178 HA2 -0.17 0.41 0.88 -0.51 4.01 4.63 3n2zB1 GLY 178 HA3 -0.33 0.07 0.25 -0.51 4.01 3.49 3n2zB1 SER 179 H 0.05 0.63 0.13 -0.55 8.46 8.73 3n2zB1 SER 179 HA -0.04 0.42 0.48 -0.75 4.49 4.59 3n2zB1 SER 179 HB2 -0.05 -0.36 0.34 -0.04 3.95 3.84 3n2zB1 SER 179 HB3 -0.01 0.08 0.13 -0.04 3.93 4.09 3n2zB1 TYR 180 H -0.09 0.17 0.27 -0.55 8.29 8.08 3n2zB1 TYR 180 HA -0.23 0.12 0.55 -0.75 4.56 4.24 3n2zB1 TYR 180 HB2 -0.27 0.08 0.10 -0.04 3.06 2.92 3n2zB1 TYR 180 HB3 -0.38 -0.04 0.20 -0.04 2.98 2.71 3n2zB1 TYR 180 HD2 -0.04 -0.12 0.05 -0.04 7.15 7.00 3n2zB1 TYR 180 HE2 0.29 0.02 -0.06 -0.04 6.85 7.07 3n2zB1 GLY 181 H -0.22 0.26 0.05 -0.55 8.43 7.97 3n2zB1 GLY 181 HA2 -0.50 0.25 0.29 -0.51 4.01 3.53 3n2zB1 GLY 181 HA3 -0.46 0.03 0.30 -0.51 4.01 3.36 3n2zB1 GLY 182 H -0.27 0.15 -1.30 -0.55 8.43 6.46 3n2zB1 GLY 182 HA2 -0.31 0.12 0.17 -0.51 4.01 3.47 3n2zB1 GLY 182 HA3 -0.24 0.11 -0.22 -0.51 4.01 3.15 3n2zB1 MET 183 H -0.38 0.33 -0.31 -0.55 8.47 7.56 3n2zB1 MET 183 HA -0.74 0.03 0.27 -0.75 4.52 3.32 3n2zB1 MET 183 HB2 -0.60 0.12 0.10 -0.04 2.15 1.72 3n2zB1 MET 183 HB3 -1.57 0.01 -0.07 -0.04 2.03 0.35 3n2zB1 MET 183 HG2 -0.29 -0.07 -0.38 -0.04 2.63 1.85 3n2zB1 MET 183 HG3 -0.27 0.21 0.02 -0.04 2.56 2.48 3n2zB1 MET 183 HE3 0.41 0.03 -0.17 -0.04 2.10 2.33 3n2zB1 LEU 184 H -0.59 0.62 -0.25 -0.55 8.37 7.61 3n2zB1 LEU 184 HA -0.07 -0.02 0.27 -0.75 4.35 3.78 3n2zB1 LEU 184 HB2 -0.42 0.12 0.07 -0.04 1.64 1.36 3n2zB1 LEU 184 HB3 -0.13 0.00 -0.10 -0.04 1.64 1.37 3n2zB1 LEU 184 HG -0.88 0.01 -0.07 -0.04 1.64 0.66 3n2zB1 LEU 184 HD13 -0.21 -0.03 -0.13 -0.04 0.93 0.51 3n2zB1 LEU 184 HD23 0.30 -0.03 -0.04 -0.04 0.89 1.08 3n2zB1 ALA 185 H -0.36 0.55 -0.22 -0.55 8.40 7.83 3n2zB1 ALA 185 HA -0.11 0.01 0.30 -0.75 4.34 3.78 3n2zB1 ALA 185 HB3 -0.28 0.02 -0.17 -0.04 1.41 0.94 3n2zB1 ALA 186 H -0.32 0.62 -0.19 -0.55 8.40 7.96 3n2zB1 ALA 186 HA -0.24 0.02 0.30 -0.75 4.34 3.66 3n2zB1 ALA 186 HB3 -0.22 0.01 0.03 -0.04 1.41 1.18 3n2zB1 TRP 187 H -0.22 0.64 -0.12 -0.55 7.97 7.73 3n2zB1 TRP 187 HA -0.09 0.04 0.35 -0.75 4.62 4.16 3n2zB1 TRP 187 HB2 -0.23 0.08 0.05 -0.04 3.23 3.08 3n2zB1 TRP 187 HB3 -0.34 -0.08 -0.03 -0.04 3.23 2.74 3n2zB1 TRP 187 HD1 -0.13 0.06 -0.03 -0.04 7.22 7.08 3n2zB1 TRP 187 HE1 -0.05 0.06 -0.02 -0.04 10.20 10.15 3n2zB1 TRP 187 HE3 -0.32 0.02 -0.16 -0.04 7.59 7.09 3n2zB1 TRP 187 HZ2 0.04 0.05 -0.08 -0.04 7.44 7.40 3n2zB1 TRP 187 HZ3 0.25 -0.08 -0.10 -0.04 7.13 7.17 3n2zB1 TRP 187 HH2 0.24 -0.04 -0.09 -0.04 7.19 7.25 3n2zB1 PHE 188 H 0.22 0.52 -0.30 -0.55 8.34 8.22 3n2zB1 PHE 188 HA 0.17 -0.06 0.45 -0.75 4.62 4.43 3n2zB1 PHE 188 HB2 0.01 0.08 0.07 -0.04 3.15 3.27 3n2zB1 PHE 188 HB3 -0.10 0.11 0.10 -0.04 3.06 3.13 3n2zB1 PHE 188 HD2 -0.11 -0.04 -0.00 -0.04 7.28 7.09 3n2zB1 PHE 188 HE2 -0.80 0.01 -0.09 -0.04 7.38 6.47 3n2zB1 PHE 188 HZ -0.38 0.00 -0.36 -0.04 7.32 6.55 3n2zB1 ARG 189 H -0.05 0.42 -0.15 -0.55 8.46 8.13 3n2zB1 ARG 189 HA -0.27 0.10 0.26 -0.75 4.34 3.68 3n2zB1 ARG 189 HB2 -0.29 -0.05 -0.11 -0.04 1.90 1.41 3n2zB1 ARG 189 HB3 -0.21 0.02 0.06 -0.04 1.80 1.63 3n2zB1 ARG 189 HG2 -0.20 -0.05 -0.15 -0.04 1.67 1.24 3n2zB1 ARG 189 HG3 -0.17 -0.05 -0.18 -0.04 1.67 1.23 3n2zB1 ARG 189 HD2 -0.45 -0.18 -0.02 -0.04 3.22 2.53 3n2zB1 ARG 189 HD3 -0.32 0.38 0.12 -0.04 3.22 3.37 3n2zB1 MET 190 H -0.05 0.31 -0.21 -0.55 8.47 7.96 3n2zB1 MET 190 HA -0.29 0.01 0.36 -0.75 4.52 3.84 3n2zB1 MET 190 HB2 0.03 0.05 0.12 -0.04 2.15 2.30 3n2zB1 MET 190 HB3 -0.42 -0.02 0.01 -0.04 2.03 1.56 3n2zB1 MET 190 HG2 -0.56 -0.05 -0.01 -0.04 2.63 1.96 3n2zB1 MET 190 HG3 -0.07 0.27 -0.03 -0.04 2.56 2.68 3n2zB1 MET 190 HE3 0.19 -0.04 -0.14 -0.04 2.10 2.07 3n2zB1 LYS 191 H 0.11 0.44 -0.16 -0.55 8.42 8.25 3n2zB1 LYS 191 HA -0.03 0.13 0.76 -0.75 4.32 4.42 3n2zB1 LYS 191 HB2 0.32 0.02 0.06 -0.04 1.87 2.24 3n2zB1 LYS 191 HB3 -0.13 -0.09 0.01 -0.04 1.79 1.54 3n2zB1 LYS 191 HG2 0.16 0.01 -0.10 -0.04 1.46 1.49 3n2zB1 LYS 191 HG3 0.28 -0.12 -0.06 -0.04 1.46 1.52 3n2zB1 LYS 191 HD2 -0.05 -0.09 -0.02 -0.04 1.69 1.49 3n2zB1 LYS 191 HD3 -0.02 0.07 -0.03 -0.04 1.68 1.66 3n2zB1 LYS 191 HE2 -0.06 0.05 -0.09 -0.04 2.99 2.84 3n2zB1 LYS 191 HE3 -0.36 -0.18 -0.16 -0.04 2.99 2.25 3n2zB1 TYR 192 H 0.05 0.67 -0.01 -0.55 8.29 8.45 3n2zB1 TYR 192 HA -0.46 0.15 0.95 -0.75 4.56 4.44 3n2zB1 TYR 192 HB2 -0.88 0.08 0.19 -0.04 3.06 2.42 3n2zB1 TYR 192 HB3 -0.71 -0.10 0.14 -0.04 2.98 2.27 3n2zB1 TYR 192 HD2 0.15 0.03 -0.02 -0.04 7.15 7.26 3n2zB1 TYR 192 HE2 0.19 -0.04 -0.08 -0.04 6.85 6.88 3n2zB1 PRO 193 HA -0.23 0.21 0.56 -0.51 4.44 4.47 3n2zB1 PRO 193 HB2 -0.05 -0.03 0.04 -0.04 2.28 2.19 3n2zB1 PRO 193 HB3 -0.07 0.13 0.13 -0.04 2.02 2.17 3n2zB1 PRO 193 HG2 0.04 -0.07 0.01 -0.04 2.03 1.96 3n2zB1 PRO 193 HG3 0.02 0.05 0.01 -0.04 2.03 2.07 3n2zB1 PRO 193 HD2 -0.03 0.10 -0.09 -0.04 3.68 3.61 3n2zB1 PRO 193 HD3 -0.06 0.21 -0.55 -0.04 3.65 3.21 3n2zB1 HIS 194 H -0.35 0.05 -0.34 -0.55 8.41 7.23 3n2zB1 HIS 194 HA -0.05 0.13 0.46 -0.75 4.63 4.42 3n2zB1 HIS 194 HB2 -0.02 0.01 0.06 -0.04 3.26 3.27 3n2zB1 HIS 194 HB3 -0.03 -0.02 0.05 -0.04 3.20 3.16 3n2zB1 HIS 194 HD2 0.02 0.01 -0.18 -0.04 6.97 6.78 3n2zB1 HIS 194 HE1 -0.16 0.10 0.09 -0.04 7.75 7.74 3n2zB1 MET 195 H -0.50 0.40 -0.34 -0.55 8.47 7.48 3n2zB1 MET 195 HA -0.16 0.14 0.79 -0.75 4.52 4.53 3n2zB1 MET 195 HB2 -0.75 0.11 0.06 -0.04 2.15 1.53 3n2zB1 MET 195 HB3 -0.35 -0.07 -0.03 -0.04 2.03 1.54 3n2zB1 MET 195 HG2 -0.36 -0.06 -0.04 -0.04 2.63 2.13 3n2zB1 MET 195 HG3 -0.15 -0.09 0.01 -0.04 2.56 2.29 3n2zB1 MET 195 HE3 -0.07 0.01 0.05 -0.04 2.10 2.05 3n2zB1 VAL 196 H -0.44 0.35 0.08 -0.55 8.24 7.69 3n2zB1 VAL 196 HA -0.30 0.25 1.04 -0.75 4.13 4.36 3n2zB1 VAL 196 HB -0.28 0.01 0.19 -0.04 2.12 2.00 3n2zB1 VAL 196 HG13 -0.33 -0.05 -0.24 -0.04 0.97 0.30 3n2zB1 VAL 196 HG23 -0.47 0.00 -0.13 -0.04 0.95 0.31 3n2zB1 VAL 197 H -0.26 0.55 0.35 -0.55 8.24 8.33 3n2zB1 VAL 197 HA -0.21 0.17 0.59 -0.75 4.13 3.93 3n2zB1 VAL 197 HB -0.09 -0.00 0.02 -0.04 2.12 2.01 3n2zB1 VAL 197 HG13 -0.30 0.00 0.02 -0.04 0.97 0.65 3n2zB1 VAL 197 HG23 -0.08 0.00 -0.16 -0.04 0.95 0.67 3n2zB1 GLY 198 H -0.34 0.16 0.18 -0.55 8.43 7.89 3n2zB1 GLY 198 HA2 -0.82 0.34 0.61 -0.51 4.01 3.63 3n2zB1 GLY 198 HA3 -1.80 -0.05 0.37 -0.51 4.01 2.03 3n2zB1 ALA 199 H -0.75 0.49 0.35 -0.55 8.40 7.94 3n2zB1 ALA 199 HA -0.14 0.29 0.90 -0.75 4.34 4.63 3n2zB1 ALA 199 HB3 -0.26 -0.02 -0.17 -0.04 1.41 0.92 3n2zB1 LEU 200 H -0.07 0.76 0.31 -0.55 8.37 8.82 3n2zB1 LEU 200 HA -0.05 0.18 0.94 -0.75 4.35 4.67 3n2zB1 LEU 200 HB2 0.07 0.05 0.02 -0.04 1.64 1.74 3n2zB1 LEU 200 HB3 -0.01 -0.01 0.20 -0.04 1.64 1.78 3n2zB1 LEU 200 HG -0.15 -0.11 -0.14 -0.04 1.64 1.19 3n2zB1 LEU 200 HD13 -0.13 0.05 -0.06 -0.04 0.93 0.75 3n2zB1 LEU 200 HD23 -0.18 -0.01 -0.10 -0.04 0.89 0.56 3n2zB1 ALA 201 H -0.29 0.56 0.07 -0.55 8.40 8.19 3n2zB1 ALA 201 HA -0.24 0.10 0.76 -0.75 4.34 4.21 3n2zB1 ALA 201 HB3 -0.36 -0.00 0.01 -0.04 1.41 1.01 3n2zB1 ALA 202 H -0.18 0.65 0.16 -0.55 8.40 8.48 3n2zB1 ALA 202 HA -0.09 0.06 0.71 -0.75 4.34 4.26 3n2zB1 ALA 202 HB3 -0.17 -0.00 0.05 -0.04 1.41 1.25 3n2zB1 SER 203 H -0.02 0.92 0.40 -0.55 8.46 9.22 3n2zB1 SER 203 HA 0.05 0.08 0.38 -0.75 4.49 4.25 3n2zB1 SER 203 HB2 -0.17 0.07 -0.00 -0.04 3.95 3.81 3n2zB1 SER 203 HB3 0.05 -0.00 0.22 -0.04 3.93 4.16 3n2zB1 ALA 204 H -0.02 0.27 -0.22 -0.55 8.40 7.89 3n2zB1 ALA 204 HA -0.14 0.33 0.68 -0.75 4.34 4.46 3n2zB1 ALA 204 HB3 -0.14 -0.01 -0.31 -0.04 1.41 0.91 3n2zB1 PRO 205 HA 0.03 0.16 0.12 -0.51 4.44 4.24 3n2zB1 PRO 205 HB2 0.16 -0.02 0.14 -0.04 2.28 2.52 3n2zB1 PRO 205 HB3 0.34 0.15 -0.03 -0.04 2.02 2.43 3n2zB1 PRO 205 HG2 -0.32 0.02 0.01 -0.04 2.03 1.70 3n2zB1 PRO 205 HG3 -0.45 -0.00 -0.00 -0.04 2.03 1.53 3n2zB1 PRO 205 HD2 -0.22 0.09 -0.01 -0.04 3.68 3.50 3n2zB1 PRO 205 HD3 -0.19 0.31 0.08 -0.04 3.65 3.80 3n2zB1 ILE 206 H -0.17 0.47 -0.09 -0.55 8.25 7.92 3n2zB1 ILE 206 HA 0.27 0.02 0.28 -0.75 4.18 4.00 3n2zB1 ILE 206 HB 0.11 0.06 0.04 -0.04 1.89 2.06 3n2zB1 ILE 206 HG12 -0.46 -0.00 -0.01 -0.04 1.49 0.98 3n2zB1 ILE 206 HG13 -0.81 0.00 -0.08 -0.04 1.21 0.28 3n2zB1 ILE 206 HG23 -0.39 -0.02 -0.10 -0.04 0.93 0.38 3n2zB1 ILE 206 HD13 -0.61 0.02 -0.13 -0.04 0.88 0.12 3n2zB1 TRP 207 H 0.22 0.44 -0.47 -0.55 7.97 7.61 3n2zB1 TRP 207 HA 0.27 0.11 0.71 -0.75 4.62 4.95 3n2zB1 TRP 207 HB2 0.05 0.21 -0.20 -0.04 3.23 3.26 3n2zB1 TRP 207 HB3 0.08 -0.06 -0.01 -0.04 3.23 3.20 3n2zB1 TRP 207 HD1 0.15 0.16 -0.31 -0.04 7.22 7.17 3n2zB1 TRP 207 HE1 0.05 0.47 -0.17 -0.04 10.20 10.51 3n2zB1 TRP 207 HE3 -0.02 0.14 -0.24 -0.04 7.59 7.43 3n2zB1 TRP 207 HZ2 -0.04 0.08 -0.01 -0.04 7.44 7.43 3n2zB1 TRP 207 HZ3 -0.05 -0.07 -0.01 -0.04 7.13 6.97 3n2zB1 TRP 207 HH2 -0.07 0.02 -0.01 -0.04 7.19 7.09 3n2zB1 GLN 208 H 0.15 0.38 -0.17 -0.55 8.47 8.28 3n2zB1 GLN 208 HA 0.01 0.07 0.35 -0.75 4.36 4.03 3n2zB1 GLN 208 HB2 0.11 -0.03 0.12 -0.04 2.15 2.31 3n2zB1 GLN 208 HB3 -0.36 0.02 0.13 -0.04 2.02 1.77 3n2zB1 GLN 208 HG2 0.36 -0.05 0.00 -0.04 2.40 2.67 3n2zB1 GLN 208 HG3 -0.30 0.04 -0.00 -0.04 2.39 2.09 3n2zB1 GLN 208 HE21 0.48 -0.09 -0.06 -0.04 6.97 7.26 3n2zB1 GLN 208 HE22 0.89 0.01 0.00 -0.04 7.69 8.55 3n2zB1 PHE 209 H 0.17 0.62 -0.24 -0.55 8.34 8.34 3n2zB1 PHE 209 HA -0.07 0.24 0.97 -0.75 4.62 5.01 3n2zB1 PHE 209 HB2 0.09 -0.04 -0.16 -0.04 3.15 3.00 3n2zB1 PHE 209 HB3 0.05 0.02 0.01 -0.04 3.06 3.10 3n2zB1 PHE 209 HD2 0.15 0.10 -0.26 -0.04 7.28 7.23 3n2zB1 PHE 209 HE2 0.24 -0.05 -0.14 -0.04 7.38 7.38 3n2zB1 PHE 209 HZ 0.36 -0.07 -0.14 -0.04 7.32 7.43 3n2zB1 GLU 210 H 0.10 0.24 0.23 -0.55 8.60 8.63 3n2zB1 GLU 210 HA 0.05 0.03 0.39 -0.75 4.29 4.01 3n2zB1 GLU 210 HB2 0.07 0.05 0.03 -0.04 2.09 2.20 3n2zB1 GLU 210 HB3 0.06 -0.04 0.23 -0.04 1.99 2.19 3n2zB1 GLU 210 HG2 0.12 0.11 0.12 -0.04 2.34 2.65 3n2zB1 GLU 210 HG3 0.13 -0.01 0.01 -0.04 2.34 2.42 3n2zB1 ASP 211 H 0.03 0.10 0.22 -0.55 8.40 8.20 3n2zB1 ASP 211 HA -0.00 0.16 0.65 -0.75 4.63 4.68 3n2zB1 ASP 211 HB2 0.00 0.03 0.12 -0.04 2.71 2.83 3n2zB1 ASP 211 HB3 0.02 -0.04 0.06 -0.04 2.70 2.71 3n2zB1 LEU 212 H 0.02 0.41 0.03 -0.55 8.37 8.30 3n2zB1 LEU 212 HA -0.08 -0.04 0.43 -0.75 4.35 3.91 3n2zB1 LEU 212 HB2 0.09 0.27 0.25 -0.04 1.64 2.21 3n2zB1 LEU 212 HB3 -0.11 -0.04 0.09 -0.04 1.64 1.55 3n2zB1 LEU 212 HG 0.06 -0.01 0.07 -0.04 1.64 1.72 3n2zB1 LEU 212 HD13 0.10 -0.03 0.01 -0.04 0.93 0.97 3n2zB1 LEU 212 HD23 -0.12 -0.03 0.05 -0.04 0.89 0.74 3n2zB1 VAL 213 H 0.01 0.22 -0.14 -0.55 8.24 7.79 3n2zB1 VAL 213 HA 0.02 0.14 0.67 -0.75 4.13 4.21 3n2zB1 VAL 213 HB 0.08 0.01 0.03 -0.04 2.12 2.20 3n2zB1 VAL 213 HG13 0.15 0.02 -0.14 -0.04 0.97 0.96 3n2zB1 VAL 213 HG23 0.06 -0.01 -0.24 -0.04 0.95 0.72 3n2zB1 PRO 214 HA 0.00 0.13 0.57 -0.51 4.44 4.63 3n2zB1 PRO 214 HB2 0.04 -0.24 0.04 -0.04 2.28 2.07 3n2zB1 PRO 214 HB3 0.03 0.06 0.09 -0.04 2.02 2.16 3n2zB1 PRO 214 HG2 0.04 0.01 0.09 -0.04 2.03 2.13 3n2zB1 PRO 214 HG3 0.02 0.11 0.06 -0.04 2.03 2.19 3n2zB1 PRO 214 HD2 0.05 0.05 0.19 -0.04 3.68 3.93 3n2zB1 PRO 214 HD3 0.03 0.22 0.22 -0.04 3.65 4.08 3n2zB1 CYS 215 H -0.02 0.16 0.12 -0.55 8.50 8.21 3n2zB1 CYS 215 HA -0.08 0.32 0.29 -0.75 4.58 4.36 3n2zB1 CYS 215 HB2 -0.10 -0.08 -0.39 -0.04 2.97 2.37 3n2zB1 CYS 215 HB3 -0.18 0.09 -0.07 -0.04 2.97 2.76 3n2zB1 GLY 216 H 0.04 0.01 -0.46 -0.55 8.43 7.48 3n2zB1 GLY 216 HA2 0.07 0.26 0.47 -0.51 4.01 4.30 3n2zB1 GLY 216 HA3 0.06 -0.02 0.17 -0.51 4.01 3.71 3n2zB1 VAL 217 H 0.07 0.27 -0.12 -0.55 8.24 7.91 3n2zB1 VAL 217 HA 0.06 -0.03 0.32 -0.75 4.13 3.72 3n2zB1 VAL 217 HB 0.07 0.03 0.14 -0.04 2.12 2.31 3n2zB1 VAL 217 HG13 0.12 0.10 -0.09 -0.04 0.97 1.06 3n2zB1 VAL 217 HG23 0.06 0.02 0.01 -0.04 0.95 1.00 3n2zB1 PHE 218 H 0.22 0.24 -0.18 -0.55 8.34 8.06 3n2zB1 PHE 218 HA -0.12 0.18 0.45 -0.75 4.62 4.38 3n2zB1 PHE 218 HB2 -0.07 0.06 0.04 -0.04 3.15 3.14 3n2zB1 PHE 218 HB3 -0.26 0.02 0.09 -0.04 3.06 2.86 3n2zB1 PHE 218 HD2 -0.61 0.02 -0.29 -0.04 7.28 6.37 3n2zB1 PHE 218 HE2 -1.91 -0.01 -0.10 -0.04 7.38 5.32 3n2zB1 PHE 218 HZ -0.79 0.02 -0.07 -0.04 7.32 6.44 3n2zB1 MET 219 H 0.10 0.34 0.01 -0.55 8.47 8.37 3n2zB1 MET 219 HA 0.02 0.05 0.51 -0.75 4.52 4.35 3n2zB1 MET 219 HB2 -0.01 0.13 0.17 -0.04 2.15 2.40 3n2zB1 MET 219 HB3 -0.11 -0.11 0.09 -0.04 2.03 1.86 3n2zB1 MET 219 HG2 -0.13 0.01 0.04 -0.04 2.63 2.51 3n2zB1 MET 219 HG3 -0.30 0.02 -0.04 -0.04 2.56 2.20 3n2zB1 MET 219 HE3 -1.14 0.00 -0.06 -0.04 2.10 0.86 3n2zB1 LYS 220 H 0.06 0.40 -0.26 -0.55 8.42 8.06 3n2zB1 LYS 220 HA 0.06 0.11 0.46 -0.75 4.32 4.20 3n2zB1 LYS 220 HB2 0.05 -0.12 -0.09 -0.04 1.87 1.66 3n2zB1 LYS 220 HB3 0.04 0.18 0.10 -0.04 1.79 2.06 3n2zB1 LYS 220 HG2 0.02 0.01 -0.19 -0.04 1.46 1.26 3n2zB1 LYS 220 HG3 0.03 0.16 0.10 -0.04 1.46 1.71 3n2zB1 LYS 220 HD2 0.03 -0.09 -0.02 -0.04 1.69 1.57 3n2zB1 LYS 220 HD3 0.03 -0.00 -0.02 -0.04 1.68 1.64 3n2zB1 LYS 220 HE2 0.02 0.03 -0.02 -0.04 2.99 2.98 3n2zB1 LYS 220 HE3 0.02 0.01 -0.00 -0.04 2.99 2.98 3n2zB1 ILE 221 H -0.02 0.62 -0.03 -0.55 8.25 8.28 3n2zB1 ILE 221 HA -0.01 0.01 0.44 -0.75 4.18 3.87 3n2zB1 ILE 221 HB -0.17 0.08 0.17 -0.04 1.89 1.93 3n2zB1 ILE 221 HG12 -0.01 -0.01 -0.03 -0.04 1.49 1.40 3n2zB1 ILE 221 HG13 -0.01 0.03 0.07 -0.04 1.21 1.26 3n2zB1 ILE 221 HG23 -0.07 0.04 -0.27 -0.04 0.93 0.59 3n2zB1 ILE 221 HD13 -0.01 0.01 -0.09 -0.04 0.88 0.75 3n2zB1 VAL 222 H -0.08 0.41 -0.10 -0.55 8.24 7.92 3n2zB1 VAL 222 HA 0.02 0.07 0.38 -0.75 4.13 3.86 3n2zB1 VAL 222 HB 0.13 0.03 0.17 -0.04 2.12 2.40 3n2zB1 VAL 222 HG13 0.28 0.00 -0.18 -0.04 0.97 1.03 3n2zB1 VAL 222 HG23 -0.27 0.06 0.06 -0.04 0.95 0.76 3n2zB1 THR 223 H 0.12 0.46 -0.24 -0.55 8.28 8.07 3n2zB1 THR 223 HA -0.01 -0.04 0.41 -0.75 4.39 3.99 3n2zB1 THR 223 HB 0.04 0.33 0.29 -0.04 4.32 4.94 3n2zB1 THR 223 HG23 -0.06 -0.02 -0.14 -0.04 1.22 0.96 3n2zB1 THR 224 H 0.03 0.64 0.01 -0.55 8.28 8.41 3n2zB1 THR 224 HA 0.00 -0.07 0.41 -0.75 4.39 3.98 3n2zB1 THR 224 HB 0.00 0.16 0.20 -0.04 4.32 4.64 3n2zB1 THR 224 HG23 -0.01 -0.02 -0.02 -0.04 1.22 1.13 3n2zB1 ASP 225 H 0.05 0.55 -0.28 -0.55 8.40 8.17 3n2zB1 ASP 225 HA -0.03 -0.02 0.30 -0.75 4.63 4.12 3n2zB1 ASP 225 HB2 0.11 0.26 0.17 -0.04 2.71 3.20 3n2zB1 ASP 225 HB3 -0.10 -0.09 -0.02 -0.04 2.70 2.45 3n2zB1 PHE 226 H 0.26 0.40 -0.17 -0.55 8.34 8.28 3n2zB1 PHE 226 HA -0.10 0.08 0.50 -0.75 4.62 4.33 3n2zB1 PHE 226 HB2 -0.15 0.09 0.15 -0.04 3.15 3.19 3n2zB1 PHE 226 HB3 -0.21 -0.11 -0.12 -0.04 3.06 2.58 3n2zB1 PHE 226 HD2 -0.21 0.19 -0.01 -0.04 7.28 7.21 3n2zB1 PHE 226 HE2 -0.17 0.07 -0.03 -0.04 7.38 7.22 3n2zB1 PHE 226 HZ 0.18 0.00 0.00 -0.04 7.32 7.47 3n2zB1 ARG 227 H 0.04 0.57 0.02 -0.55 8.46 8.54 3n2zB1 ARG 227 HA -0.03 -0.14 0.49 -0.75 4.34 3.90 3n2zB1 ARG 227 HB2 -0.01 -0.04 0.09 -0.04 1.90 1.90 3n2zB1 ARG 227 HB3 -0.02 0.14 0.15 -0.04 1.80 2.03 3n2zB1 ARG 227 HG2 -0.04 0.06 -0.12 -0.04 1.67 1.53 3n2zB1 ARG 227 HG3 -0.04 -0.13 0.08 -0.04 1.67 1.54 3n2zB1 ARG 227 HD2 -0.02 -0.02 -0.02 -0.04 3.22 3.12 3n2zB1 ARG 227 HD3 -0.02 -0.03 -0.04 -0.04 3.22 3.08 3n2zB1 LYS 228 H -0.04 0.60 -0.08 -0.55 8.42 8.35 3n2zB1 LYS 228 HA -0.08 0.04 0.50 -0.75 4.32 4.03 3n2zB1 LYS 228 HB2 -0.07 0.12 0.04 -0.04 1.87 1.91 3n2zB1 LYS 228 HB3 -0.09 -0.06 0.08 -0.04 1.79 1.69 3n2zB1 LYS 228 HG2 -0.05 -0.04 0.00 -0.04 1.46 1.33 3n2zB1 LYS 228 HG3 -0.04 0.09 0.06 -0.04 1.46 1.53 3n2zB1 LYS 228 HD2 -0.03 0.01 -0.04 -0.04 1.69 1.58 3n2zB1 LYS 228 HD3 -0.05 -0.03 -0.00 -0.04 1.68 1.55 3n2zB1 LYS 228 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.90 3n2zB1 LYS 228 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.91 3n2zB1 SER 229 H -0.10 0.20 -0.68 -0.55 8.46 7.34 3n2zB1 SER 229 HA -0.17 0.07 0.63 -0.75 4.49 4.27 3n2zB1 SER 229 HB2 -0.19 0.10 0.07 -0.04 3.95 3.90 3n2zB1 SER 229 HB3 -0.21 0.07 0.12 -0.04 3.93 3.88 3n2zB1 GLY 230 H -0.10 0.22 -0.39 -0.55 8.43 7.61 3n2zB1 GLY 230 HA2 -0.09 0.03 0.33 -0.51 4.01 3.77 3n2zB1 GLY 230 HA3 -0.08 0.18 0.48 -0.51 4.01 4.07 3n2zB1 PRO 231 HA -0.24 0.00 0.62 -0.51 4.44 4.31 3n2zB1 PRO 231 HB2 -0.19 0.11 0.08 -0.04 2.28 2.25 3n2zB1 PRO 231 HB3 -0.26 -0.02 0.14 -0.04 2.02 1.84 3n2zB1 PRO 231 HG2 -0.07 0.06 0.10 -0.04 2.03 2.09 3n2zB1 PRO 231 HG3 -0.10 0.01 0.09 -0.04 2.03 1.99 3n2zB1 PRO 231 HD2 -0.06 0.18 0.21 -0.04 3.68 3.98 3n2zB1 PRO 231 HD3 -0.08 0.12 0.20 -0.04 3.65 3.84 3n2zB1 HIS 232 H -0.37 0.10 0.22 -0.55 8.41 7.81 3n2zB1 HIS 232 HA -0.02 -0.11 0.31 -0.75 4.63 4.05 3n2zB1 HIS 232 HB2 -0.02 0.26 -0.17 -0.04 3.26 3.30 3n2zB1 HIS 232 HB3 -0.02 -0.07 -0.00 -0.04 3.20 3.06 3n2zB1 HIS 232 HD2 -0.01 -0.05 0.03 -0.04 6.97 6.90 3n2zB1 HIS 232 HE1 -0.01 0.01 0.02 -0.04 7.75 7.72 3n2zB1 CYS 233 H -0.04 0.32 -0.24 -0.55 8.50 7.99 3n2zB1 CYS 233 HA -0.03 0.12 0.64 -0.75 4.58 4.56 3n2zB1 CYS 233 HB2 -0.04 0.15 -0.13 -0.04 2.97 2.92 3n2zB1 CYS 233 HB3 -0.01 0.11 -0.09 -0.04 2.97 2.94 3n2zB1 SER 234 H -0.04 0.18 -0.06 -0.55 8.46 8.00 3n2zB1 SER 234 HA -0.20 0.11 0.40 -0.75 4.49 4.05 3n2zB1 SER 234 HB2 -0.10 0.02 -0.03 -0.04 3.95 3.79 3n2zB1 SER 234 HB3 -0.06 0.10 0.06 -0.04 3.93 4.00 3n2zB1 GLU 235 H -0.00 0.05 -0.24 -0.55 8.60 7.86 3n2zB1 GLU 235 HA 0.08 0.07 0.28 -0.75 4.29 3.97 3n2zB1 GLU 235 HB2 0.07 -0.01 0.04 -0.04 2.09 2.15 3n2zB1 GLU 235 HB3 0.09 0.01 -0.07 -0.04 1.99 1.98 3n2zB1 GLU 235 HG2 0.03 0.02 -0.16 -0.04 2.34 2.19 3n2zB1 GLU 235 HG3 0.06 0.00 -0.01 -0.04 2.34 2.36 3n2zB1 SER 236 H -0.03 0.24 -0.63 -0.55 8.46 7.50 3n2zB1 SER 236 HA -0.04 0.04 0.36 -0.75 4.49 4.08 3n2zB1 SER 236 HB2 -0.07 0.15 0.15 -0.04 3.95 4.14 3n2zB1 SER 236 HB3 -0.07 -0.03 -0.05 -0.04 3.93 3.73 3n2zB1 ILE 237 H -0.22 0.42 -0.15 -0.55 8.25 7.74 3n2zB1 ILE 237 HA -0.38 0.00 0.40 -0.75 4.18 3.45 3n2zB1 ILE 237 HB -0.49 0.04 0.18 -0.04 1.89 1.58 3n2zB1 ILE 237 HG12 -1.03 -0.03 -0.01 -0.04 1.49 0.39 3n2zB1 ILE 237 HG13 -0.55 0.00 -0.02 -0.04 1.21 0.60 3n2zB1 ILE 237 HG23 -0.42 0.02 -0.08 -0.04 0.93 0.40 3n2zB1 ILE 237 HD13 -1.32 0.01 -0.07 -0.04 0.88 -0.55 3n2zB1 HIS 238 H -0.02 0.70 -0.05 -0.55 8.41 8.49 3n2zB1 HIS 238 HA 0.18 0.16 0.33 -0.75 4.63 4.55 3n2zB1 HIS 238 HB2 -0.03 0.06 0.05 -0.04 3.26 3.30 3n2zB1 HIS 238 HB3 -0.00 0.05 0.07 -0.04 3.20 3.27 3n2zB1 HIS 238 HD2 0.03 -0.06 -0.06 -0.04 6.97 6.83 3n2zB1 HIS 238 HE1 0.09 -0.03 -0.00 -0.04 7.75 7.77 3n2zB1 ARG 239 H -0.01 0.55 -0.19 -0.55 8.46 8.25 3n2zB1 ARG 239 HA -0.05 -0.03 0.43 -0.75 4.34 3.95 3n2zB1 ARG 239 HB2 -0.04 0.05 0.11 -0.04 1.90 1.99 3n2zB1 ARG 239 HB3 -0.05 0.16 0.09 -0.04 1.80 1.96 3n2zB1 ARG 239 HG2 -0.03 -0.09 -0.09 -0.04 1.67 1.41 3n2zB1 ARG 239 HG3 -0.03 -0.06 0.05 -0.04 1.67 1.59 3n2zB1 ARG 239 HD2 -0.03 -0.03 -0.00 -0.04 3.22 3.11 3n2zB1 ARG 239 HD3 -0.03 0.09 -0.02 -0.04 3.22 3.22 3n2zB1 SER 240 H -0.23 0.48 -0.26 -0.55 8.46 7.90 3n2zB1 SER 240 HA -0.10 -0.06 0.31 -0.75 4.49 3.88 3n2zB1 SER 240 HB2 -0.21 -0.10 0.01 -0.04 3.95 3.62 3n2zB1 SER 240 HB3 -0.23 0.14 0.09 -0.04 3.93 3.88 3n2zB1 TRP 241 H -0.40 0.41 -0.24 -0.55 7.97 7.19 3n2zB1 TRP 241 HA 0.11 0.02 0.43 -0.75 4.62 4.43 3n2zB1 TRP 241 HB2 0.08 0.04 0.09 -0.04 3.23 3.40 3n2zB1 TRP 241 HB3 0.11 -0.05 0.05 -0.04 3.23 3.30 3n2zB1 TRP 241 HD1 0.17 0.18 0.04 -0.04 7.22 7.57 3n2zB1 TRP 241 HE1 -0.06 0.60 0.16 -0.04 10.20 10.86 3n2zB1 TRP 241 HE3 0.15 -0.06 0.02 -0.04 7.59 7.67 3n2zB1 TRP 241 HZ2 0.20 -0.01 -0.05 -0.04 7.44 7.54 3n2zB1 TRP 241 HZ3 0.14 0.00 0.08 -0.04 7.13 7.31 3n2zB1 TRP 241 HH2 0.20 -0.03 -0.11 -0.04 7.19 7.21 3n2zB1 ASP 242 H 0.20 0.32 -0.03 -0.55 8.40 8.34 3n2zB1 ASP 242 HA 0.12 0.01 0.43 -0.75 4.63 4.44 3n2zB1 ASP 242 HB2 0.05 0.18 0.15 -0.04 2.71 3.05 3n2zB1 ASP 242 HB3 0.04 -0.03 0.05 -0.04 2.70 2.72 3n2zB1 ALA 243 H 0.05 0.38 -0.32 -0.55 8.40 7.97 3n2zB1 ALA 243 HA 0.02 -0.03 0.45 -0.75 4.34 4.04 3n2zB1 ALA 243 HB3 0.02 0.06 0.07 -0.04 1.41 1.51 3n2zB1 ILE 244 H 0.11 0.47 -0.14 -0.55 8.25 8.14 3n2zB1 ILE 244 HA 0.13 0.01 0.48 -0.75 4.18 4.05 3n2zB1 ILE 244 HB 0.21 0.16 0.21 -0.04 1.89 2.43 3n2zB1 ILE 244 HG12 0.15 -0.04 -0.00 -0.04 1.49 1.55 3n2zB1 ILE 244 HG13 0.11 -0.01 -0.01 -0.04 1.21 1.26 3n2zB1 ILE 244 HG23 0.19 -0.03 -0.11 -0.04 0.93 0.95 3n2zB1 ILE 244 HD13 0.07 -0.00 -0.12 -0.04 0.88 0.79 3n2zB1 ASN 245 H 0.13 0.45 -0.13 -0.55 8.53 8.43 3n2zB1 ASN 245 HA 0.10 0.01 0.36 -0.75 4.76 4.47 3n2zB1 ASN 245 HB2 0.09 0.14 0.18 -0.04 2.88 3.26 3n2zB1 ASN 245 HB3 0.07 -0.03 -0.01 -0.04 2.79 2.78 3n2zB1 ASN 245 HD21 0.13 -0.04 -0.10 -0.04 7.03 6.98 3n2zB1 ASN 245 HD22 0.10 -0.02 -0.05 -0.04 7.74 7.74 3n2zB1 ARG 246 H 0.05 0.47 -0.13 -0.55 8.46 8.29 3n2zB1 ARG 246 HA 0.02 0.03 0.39 -0.75 4.34 4.03 3n2zB1 ARG 246 HB2 0.01 0.15 0.20 -0.04 1.90 2.22 3n2zB1 ARG 246 HB3 -0.01 -0.01 0.13 -0.04 1.80 1.86 3n2zB1 ARG 246 HG2 -0.03 -0.04 0.01 -0.04 1.67 1.58 3n2zB1 ARG 246 HG3 -0.01 -0.03 0.05 -0.04 1.67 1.63 3n2zB1 ARG 246 HD2 -0.01 -0.02 0.02 -0.04 3.22 3.16 3n2zB1 ARG 246 HD3 0.00 -0.00 0.03 -0.04 3.22 3.21 3n2zB1 LEU 247 H 0.03 0.43 -0.09 -0.55 8.37 8.19 3n2zB1 LEU 247 HA 0.00 -0.09 0.34 -0.75 4.35 3.85 3n2zB1 LEU 247 HB2 0.11 0.17 0.11 -0.04 1.64 1.98 3n2zB1 LEU 247 HB3 0.14 0.04 -0.00 -0.04 1.64 1.78 3n2zB1 LEU 247 HG -0.09 -0.09 0.06 -0.04 1.64 1.47 3n2zB1 LEU 247 HD13 -0.01 0.10 0.00 -0.04 0.93 0.98 3n2zB1 LEU 247 HD23 -0.20 -0.03 0.06 -0.04 0.89 0.68 3n2zB1 SER 248 H 0.07 0.36 -0.59 -0.55 8.46 7.75 3n2zB1 SER 248 HA 0.07 -0.02 0.35 -0.75 4.49 4.14 3n2zB1 SER 248 HB2 0.07 -0.14 0.10 -0.04 3.95 3.94 3n2zB1 SER 248 HB3 0.09 0.22 0.12 -0.04 3.93 4.31 3n2zB1 ASN 249 H 0.03 0.54 -0.24 -0.55 8.53 8.31 3n2zB1 ASN 249 HA 0.03 0.04 0.53 -0.75 4.76 4.61 3n2zB1 ASN 249 HB2 0.01 0.08 0.17 -0.04 2.88 3.10 3n2zB1 ASN 249 HB3 0.01 -0.10 0.04 -0.04 2.79 2.70 3n2zB1 ASN 249 HD21 0.02 -0.06 0.02 -0.04 7.03 6.96 3n2zB1 ASN 249 HD22 0.01 -0.05 0.10 -0.04 7.74 7.76 3n2zB1 THR 250 H 0.02 0.20 -0.02 -0.55 8.28 7.94 3n2zB1 THR 250 HA 0.01 0.26 0.98 -0.75 4.39 4.89 3n2zB1 THR 250 HB 0.01 -0.06 0.16 -0.04 4.32 4.39 3n2zB1 THR 250 HG23 0.00 0.05 -0.06 -0.04 1.22 1.16 3n2zB1 GLY 251 H 0.02 0.22 0.18 -0.55 8.43 8.30 3n2zB1 GLY 251 HA2 0.03 0.15 0.43 -0.51 4.01 4.10 3n2zB1 GLY 251 HA3 0.02 0.10 0.34 -0.51 4.01 3.96 3n2zB1 SER 252 H 0.02 0.05 -0.15 -0.55 8.46 7.84 3n2zB1 SER 252 HA 0.05 0.15 0.52 -0.75 4.49 4.46 3n2zB1 SER 252 HB2 0.03 0.07 0.01 -0.04 3.95 4.02 3n2zB1 SER 252 HB3 0.02 0.05 0.08 -0.04 3.93 4.05 3n2zB1 GLY 253 H 0.04 0.06 -0.17 -0.55 8.43 7.81 3n2zB1 GLY 253 HA2 0.10 0.01 0.47 -0.51 4.01 4.07 3n2zB1 GLY 253 HA3 0.05 0.19 0.40 -0.51 4.01 4.13 3n2zB1 LEU 254 H 0.07 0.35 -0.17 -0.55 8.37 8.07 3n2zB1 LEU 254 HA 0.09 0.03 0.33 -0.75 4.35 4.04 3n2zB1 LEU 254 HB2 0.05 0.07 0.14 -0.04 1.64 1.86 3n2zB1 LEU 254 HB3 0.04 0.10 -0.03 -0.04 1.64 1.71 3n2zB1 LEU 254 HG 0.03 0.09 -0.36 -0.04 1.64 1.37 3n2zB1 LEU 254 HD13 0.06 -0.01 -0.09 -0.04 0.93 0.86 3n2zB1 LEU 254 HD23 0.03 -0.02 -0.22 -0.04 0.89 0.63 3n2zB1 GLN 255 H 0.08 0.26 -0.38 -0.55 8.47 7.88 3n2zB1 GLN 255 HA 0.02 0.03 0.47 -0.75 4.36 4.12 3n2zB1 GLN 255 HB2 0.04 0.17 0.21 -0.04 2.15 2.54 3n2zB1 GLN 255 HB3 0.08 0.11 0.16 -0.04 2.02 2.32 3n2zB1 GLN 255 HG2 0.01 -0.01 -0.04 -0.04 2.40 2.31 3n2zB1 GLN 255 HG3 0.00 -0.01 0.06 -0.04 2.39 2.39 3n2zB1 GLN 255 HE21 0.01 -0.04 -0.01 -0.04 6.97 6.90 3n2zB1 GLN 255 HE22 0.01 0.01 0.01 -0.04 7.69 7.68 3n2zB1 TRP 256 H 0.26 0.43 -0.08 -0.55 7.97 8.03 3n2zB1 TRP 256 HA -0.03 0.03 0.41 -0.75 4.62 4.27 3n2zB1 TRP 256 HB2 -0.01 0.04 0.14 -0.04 3.23 3.36 3n2zB1 TRP 256 HB3 -0.01 0.09 0.18 -0.04 3.23 3.45 3n2zB1 TRP 256 HD1 -0.02 0.00 0.02 -0.04 7.22 7.18 3n2zB1 TRP 256 HE1 -0.01 0.01 -0.01 -0.04 10.20 10.14 3n2zB1 TRP 256 HE3 0.01 0.08 -0.22 -0.04 7.59 7.42 3n2zB1 TRP 256 HZ2 0.01 0.01 -0.02 -0.04 7.44 7.39 3n2zB1 TRP 256 HZ3 0.02 0.02 -0.06 -0.04 7.13 7.07 3n2zB1 TRP 256 HH2 0.02 0.24 0.09 -0.04 7.19 7.50 3n2zB1 LEU 257 H 0.33 0.61 -0.13 -0.55 8.37 8.63 3n2zB1 LEU 257 HA 0.09 -0.00 0.36 -0.75 4.35 4.05 3n2zB1 LEU 257 HB2 0.19 0.21 0.15 -0.04 1.64 2.14 3n2zB1 LEU 257 HB3 0.09 0.00 -0.06 -0.04 1.64 1.63 3n2zB1 LEU 257 HG 0.33 -0.02 0.01 -0.04 1.64 1.92 3n2zB1 LEU 257 HD13 0.14 -0.01 -0.07 -0.04 0.93 0.95 3n2zB1 LEU 257 HD23 0.18 -0.01 -0.01 -0.04 0.89 1.01 3n2zB1 THR 258 H -0.01 0.39 -0.28 -0.55 8.28 7.83 3n2zB1 THR 258 HA -0.08 -0.03 0.37 -0.75 4.39 3.91 3n2zB1 THR 258 HB -0.07 0.16 0.17 -0.04 4.32 4.54 3n2zB1 THR 258 HG23 -0.07 0.00 -0.07 -0.04 1.22 1.04 3n2zB1 GLY 259 H -0.23 0.40 -0.19 -0.55 8.43 7.87 3n2zB1 GLY 259 HA2 -0.33 0.06 0.47 -0.51 4.01 3.71 3n2zB1 GLY 259 HA3 -0.36 0.03 0.31 -0.51 4.01 3.48 3n2zB1 ALA 260 H -0.69 0.64 0.07 -0.55 8.40 7.87 3n2zB1 ALA 260 HA -0.56 0.01 0.39 -0.75 4.34 3.43 3n2zB1 ALA 260 HB3 -1.07 -0.01 0.05 -0.04 1.41 0.34 3n2zB1 LEU 261 H -0.21 0.48 -0.23 -0.55 8.37 7.86 3n2zB1 LEU 261 HA 0.13 0.08 0.55 -0.75 4.35 4.36 3n2zB1 LEU 261 HB2 -0.00 0.22 0.07 -0.04 1.64 1.88 3n2zB1 LEU 261 HB3 0.09 -0.06 -0.01 -0.04 1.64 1.62 3n2zB1 LEU 261 HG 0.29 -0.02 -0.01 -0.04 1.64 1.86 3n2zB1 LEU 261 HD13 0.18 -0.01 -0.09 -0.04 0.93 0.97 3n2zB1 LEU 261 HD23 0.14 -0.03 -0.06 -0.04 0.89 0.90 3n2zB1 HIS 262 H -0.27 0.33 -0.50 -0.55 8.41 7.42 3n2zB1 HIS 262 HA -0.20 0.06 0.39 -0.75 4.63 4.12 3n2zB1 HIS 262 HB2 -0.05 0.04 -0.04 -0.04 3.26 3.17 3n2zB1 HIS 262 HB3 -0.07 -0.02 0.23 -0.04 3.20 3.30 3n2zB1 HIS 262 HD2 -0.09 0.00 0.04 -0.04 6.97 6.88 3n2zB1 HIS 262 HE1 -0.60 -0.05 0.02 -0.04 7.75 7.08 3n2zB1 LEU 263 H -0.09 0.50 0.02 -0.55 8.37 8.25 3n2zB1 LEU 263 HA -0.07 0.20 0.66 -0.75 4.35 4.38 3n2zB1 LEU 263 HB2 -0.10 0.02 0.08 -0.04 1.64 1.60 3n2zB1 LEU 263 HB3 -0.15 -0.16 0.18 -0.04 1.64 1.47 3n2zB1 LEU 263 HG -0.06 0.03 -0.14 -0.04 1.64 1.43 3n2zB1 LEU 263 HD13 -0.09 -0.05 -0.03 -0.04 0.93 0.72 3n2zB1 LEU 263 HD23 -0.20 0.00 -0.06 -0.04 0.89 0.59 3n2zB1 CYS 264 H -0.11 0.22 0.15 -0.55 8.50 8.21 3n2zB1 CYS 264 HA -0.04 0.15 0.52 -0.75 4.58 4.45 3n2zB1 CYS 264 HB2 -0.08 -0.10 0.02 -0.04 2.97 2.77 3n2zB1 CYS 264 HB3 -0.04 -0.00 -0.04 -0.04 2.97 2.84 3n2zB1 SER 265 H -0.09 0.03 0.03 -0.55 8.46 7.89 3n2zB1 SER 265 HA -0.05 0.23 0.79 -0.75 4.49 4.71 3n2zB1 SER 265 HB2 -0.07 -0.04 -0.08 -0.04 3.95 3.72 3n2zB1 SER 265 HB3 -0.05 0.06 0.04 -0.04 3.93 3.94 3n2zB1 PRO 266 HA -0.04 0.06 0.54 -0.51 4.44 4.50 3n2zB1 PRO 266 HB2 -0.02 0.05 -0.04 -0.04 2.28 2.23 3n2zB1 PRO 266 HB3 -0.03 0.05 0.05 -0.04 2.02 2.04 3n2zB1 PRO 266 HG2 -0.02 -0.02 0.05 -0.04 2.03 2.01 3n2zB1 PRO 266 HG3 -0.02 0.05 0.05 -0.04 2.03 2.06 3n2zB1 PRO 266 HD2 -0.03 0.04 0.17 -0.04 3.68 3.82 3n2zB1 PRO 266 HD3 -0.03 0.19 0.15 -0.04 3.65 3.92 3n2zB1 LEU 267 H -0.02 0.16 0.17 -0.55 8.37 8.12 3n2zB1 LEU 267 HA -0.02 -0.01 0.49 -0.75 4.35 4.06 3n2zB1 LEU 267 HB2 0.01 0.13 0.17 -0.04 1.64 1.91 3n2zB1 LEU 267 HB3 0.02 0.04 -0.05 -0.04 1.64 1.61 3n2zB1 LEU 267 HG -0.04 0.05 0.03 -0.04 1.64 1.64 3n2zB1 LEU 267 HD13 0.03 0.01 -0.08 -0.04 0.93 0.85 3n2zB1 LEU 267 HD23 -0.01 -0.02 -0.07 -0.04 0.89 0.75 3n2zB1 THR 268 H 0.01 0.04 0.20 -0.55 8.28 7.98 3n2zB1 THR 268 HA 0.01 0.21 0.67 -0.75 4.39 4.52 3n2zB1 THR 268 HB 0.00 -0.01 0.17 -0.04 4.32 4.44 3n2zB1 THR 268 HG23 -0.01 0.07 -0.07 -0.04 1.22 1.18 3n2zB1 SER 269 H 0.02 0.20 0.16 -0.55 8.46 8.29 3n2zB1 SER 269 HA 0.04 0.20 0.62 -0.75 4.49 4.60 3n2zB1 SER 269 HB2 0.03 0.02 0.09 -0.04 3.95 4.05 3n2zB1 SER 269 HB3 0.03 0.22 0.12 -0.04 3.93 4.26 3n2zB1 GLN 270 H 0.02 0.07 -0.12 -0.55 8.47 7.89 3n2zB1 GLN 270 HA 0.02 0.15 0.47 -0.75 4.36 4.25 3n2zB1 GLN 270 HB2 0.00 0.01 0.01 -0.04 2.15 2.13 3n2zB1 GLN 270 HB3 0.00 0.06 0.10 -0.04 2.02 2.14 3n2zB1 GLN 270 HG2 0.00 0.07 0.03 -0.04 2.40 2.45 3n2zB1 GLN 270 HG3 0.01 0.03 -0.01 -0.04 2.39 2.38 3n2zB1 GLN 270 HE21 0.00 0.02 0.04 -0.04 6.97 7.00 3n2zB1 GLN 270 HE22 -0.00 0.06 0.02 -0.04 7.69 7.72 3n2zB1 ASP 271 H 0.03 0.17 -0.49 -0.55 8.40 7.55 3n2zB1 ASP 271 HA 0.06 0.14 0.62 -0.75 4.63 4.70 3n2zB1 ASP 271 HB2 0.02 0.15 0.08 -0.04 2.71 2.92 3n2zB1 ASP 271 HB3 0.03 0.02 -0.00 -0.04 2.70 2.71 3n2zB1 ILE 272 H 0.06 0.27 -0.20 -0.55 8.25 7.83 3n2zB1 ILE 272 HA 0.09 0.03 0.38 -0.75 4.18 3.92 3n2zB1 ILE 272 HB 0.07 0.13 0.12 -0.04 1.89 2.17 3n2zB1 ILE 272 HG12 0.06 0.06 0.14 -0.04 1.49 1.71 3n2zB1 ILE 272 HG13 0.07 0.06 0.06 -0.04 1.21 1.36 3n2zB1 ILE 272 HG23 0.12 0.00 -0.09 -0.04 0.93 0.92 3n2zB1 ILE 272 HD13 0.08 -0.01 -0.05 -0.04 0.88 0.85 3n2zB1 GLN 273 H 0.08 0.18 -0.29 -0.55 8.47 7.90 3n2zB1 GLN 273 HA 0.11 0.09 0.45 -0.75 4.36 4.25 3n2zB1 GLN 273 HB2 0.08 0.02 0.05 -0.04 2.15 2.26 3n2zB1 GLN 273 HB3 0.07 0.04 0.03 -0.04 2.02 2.13 3n2zB1 GLN 273 HG2 0.07 0.03 -0.01 -0.04 2.40 2.44 3n2zB1 GLN 273 HG3 0.05 0.00 -0.08 -0.04 2.39 2.33 3n2zB1 GLN 273 HE21 0.09 0.01 -0.02 -0.04 6.97 7.01 3n2zB1 GLN 273 HE22 0.03 -0.04 0.04 -0.04 7.69 7.67 3n2zB1 HIS 274 H 0.16 0.17 -0.20 -0.55 8.41 7.99 3n2zB1 HIS 274 HA 0.05 0.04 0.39 -0.75 4.63 4.35 3n2zB1 HIS 274 HB2 0.01 -0.01 0.10 -0.04 3.26 3.32 3n2zB1 HIS 274 HB3 -0.00 0.10 0.13 -0.04 3.20 3.38 3n2zB1 HIS 274 HD2 -0.09 -0.05 -0.14 -0.04 6.97 6.64 3n2zB1 HIS 274 HE1 0.05 -0.02 0.03 -0.04 7.75 7.77 3n2zB1 LEU 275 H 0.08 0.51 -0.13 -0.55 8.37 8.29 3n2zB1 LEU 275 HA -0.04 0.04 0.37 -0.75 4.35 3.96 3n2zB1 LEU 275 HB2 0.01 -0.02 0.00 -0.04 1.64 1.59 3n2zB1 LEU 275 HB3 0.10 0.08 0.11 -0.04 1.64 1.90 3n2zB1 LEU 275 HG 0.21 -0.00 -0.30 -0.04 1.64 1.50 3n2zB1 LEU 275 HD13 0.06 0.00 -0.04 -0.04 0.93 0.92 3n2zB1 LEU 275 HD23 0.12 0.00 -0.06 -0.04 0.89 0.91 3n2zB1 LYS 276 H 0.18 0.53 -0.05 -0.55 8.42 8.53 3n2zB1 LYS 276 HA 0.48 0.01 0.36 -0.75 4.32 4.42 3n2zB1 LYS 276 HB2 0.17 0.12 0.13 -0.04 1.87 2.24 3n2zB1 LYS 276 HB3 0.23 -0.06 0.03 -0.04 1.79 1.95 3n2zB1 LYS 276 HG2 0.50 -0.04 0.04 -0.04 1.46 1.92 3n2zB1 LYS 276 HG3 0.25 0.19 0.09 -0.04 1.46 1.95 3n2zB1 LYS 276 HD2 0.28 -0.05 0.00 -0.04 1.69 1.88 3n2zB1 LYS 276 HD3 0.36 0.01 0.00 -0.04 1.68 2.01 3n2zB1 LYS 276 HE2 0.16 -0.00 -0.15 -0.04 2.99 2.96 3n2zB1 LYS 276 HE3 0.14 0.01 -0.05 -0.04 2.99 3.06 3n2zB1 ASP 277 H 0.10 0.47 -0.30 -0.55 8.40 8.13 3n2zB1 ASP 277 HA -0.01 -0.03 0.39 -0.75 4.63 4.23 3n2zB1 ASP 277 HB2 0.07 0.18 0.21 -0.04 2.71 3.12 3n2zB1 ASP 277 HB3 0.06 -0.04 -0.00 -0.04 2.70 2.67 3n2zB1 TRP 278 H 0.15 0.57 -0.06 -0.55 7.97 8.08 3n2zB1 TRP 278 HA -0.11 -0.00 0.44 -0.75 4.62 4.20 3n2zB1 TRP 278 HB2 -0.35 0.06 0.15 -0.04 3.23 3.06 3n2zB1 TRP 278 HB3 -0.20 0.15 0.23 -0.04 3.23 3.37 3n2zB1 TRP 278 HD1 -0.08 -0.01 0.00 -0.04 7.22 7.09 3n2zB1 TRP 278 HE1 -0.30 0.08 -0.06 -0.04 10.20 9.87 3n2zB1 TRP 278 HE3 -0.10 0.09 -0.06 -0.04 7.59 7.48 3n2zB1 TRP 278 HZ2 -0.87 0.02 -0.15 -0.04 7.44 6.39 3n2zB1 TRP 278 HZ3 -0.04 0.00 -0.08 -0.04 7.13 6.97 3n2zB1 TRP 278 HH2 -0.12 0.07 -0.10 -0.04 7.19 7.00 3n2zB1 ILE 279 H 0.20 0.48 -0.13 -0.55 8.25 8.24 3n2zB1 ILE 279 HA -0.76 0.06 0.45 -0.75 4.18 3.17 3n2zB1 ILE 279 HB 0.25 0.08 0.13 -0.04 1.89 2.30 3n2zB1 ILE 279 HG12 -0.04 0.01 -0.02 -0.04 1.49 1.40 3n2zB1 ILE 279 HG13 0.43 0.08 -0.00 -0.04 1.21 1.68 3n2zB1 ILE 279 HG23 -0.38 -0.01 -0.10 -0.04 0.93 0.39 3n2zB1 ILE 279 HD13 0.22 -0.02 -0.11 -0.04 0.88 0.92 3n2zB1 SER 280 H 0.10 0.60 -0.10 -0.55 8.46 8.51 3n2zB1 SER 280 HA 0.35 -0.02 0.41 -0.75 4.49 4.47 3n2zB1 SER 280 HB2 0.09 0.03 0.11 -0.04 3.95 4.14 3n2zB1 SER 280 HB3 -0.03 0.14 0.18 -0.04 3.93 4.18 3n2zB1 GLU 281 H -0.13 0.62 -0.16 -0.55 8.60 8.39 3n2zB1 GLU 281 HA -0.11 -0.06 0.33 -0.75 4.29 3.70 3n2zB1 GLU 281 HB2 -0.10 0.13 0.20 -0.04 2.09 2.28 3n2zB1 GLU 281 HB3 -0.11 -0.01 -0.05 -0.04 1.99 1.78 3n2zB1 GLU 281 HG2 -0.00 -0.04 0.01 -0.04 2.34 2.27 3n2zB1 GLU 281 HG3 -0.06 -0.08 0.03 -0.04 2.34 2.20 3n2zB1 THR 282 H -0.55 0.37 -0.47 -0.55 8.28 7.08 3n2zB1 THR 282 HA -0.69 0.01 0.48 -0.75 4.39 3.44 3n2zB1 THR 282 HB -1.17 0.14 0.19 -0.04 4.32 3.43 3n2zB1 THR 282 HG23 -0.72 -0.02 -0.06 -0.04 1.22 0.38 3n2zB1 TRP 283 H -0.60 0.48 0.02 -0.55 7.97 7.31 3n2zB1 TRP 283 HA 0.11 0.02 0.32 -0.75 4.62 4.31 3n2zB1 TRP 283 HB2 0.08 0.05 0.05 -0.04 3.23 3.36 3n2zB1 TRP 283 HB3 -0.59 -0.04 0.02 -0.04 3.23 2.57 3n2zB1 TRP 283 HD1 0.21 -0.07 -0.04 -0.04 7.22 7.28 3n2zB1 TRP 283 HE1 -0.23 -0.03 -0.08 -0.04 10.20 9.82 3n2zB1 TRP 283 HE3 0.07 -0.03 -0.14 -0.04 7.59 7.44 3n2zB1 TRP 283 HZ2 -0.17 -0.03 -0.03 -0.04 7.44 7.17 3n2zB1 TRP 283 HZ3 0.00 0.03 -0.18 -0.04 7.13 6.95 3n2zB1 TRP 283 HH2 -0.05 0.08 -0.01 -0.04 7.19 7.17 3n2zB1 VAL 284 H 0.06 0.47 -0.35 -0.55 8.24 7.88 3n2zB1 VAL 284 HA 0.07 -0.03 0.36 -0.75 4.13 3.77 3n2zB1 VAL 284 HB -0.05 0.13 0.11 -0.04 2.12 2.26 3n2zB1 VAL 284 HG13 0.03 -0.02 -0.12 -0.04 0.97 0.82 3n2zB1 VAL 284 HG23 -0.05 0.03 -0.04 -0.04 0.95 0.85 3n2zB1 ASN 285 H -0.13 0.63 -0.03 -0.55 8.53 8.45 3n2zB1 ASN 285 HA -0.04 -0.07 0.37 -0.75 4.76 4.27 3n2zB1 ASN 285 HB2 -0.44 0.20 0.26 -0.04 2.88 2.86 3n2zB1 ASN 285 HB3 -0.15 -0.04 0.02 -0.04 2.79 2.58 3n2zB1 ASN 285 HD21 0.02 -0.06 -0.02 -0.04 7.03 6.93 3n2zB1 ASN 285 HD22 -0.21 0.03 -0.03 -0.04 7.74 7.49 3n2zB1 LEU 286 H -0.12 0.63 -0.13 -0.55 8.37 8.20 3n2zB1 LEU 286 HA 0.02 -0.01 0.26 -0.75 4.35 3.87 3n2zB1 LEU 286 HB2 0.30 0.17 0.07 -0.04 1.64 2.14 3n2zB1 LEU 286 HB3 0.06 -0.09 -0.11 -0.04 1.64 1.46 3n2zB1 LEU 286 HG -0.19 0.06 -0.01 -0.04 1.64 1.46 3n2zB1 LEU 286 HD13 0.39 -0.01 -0.15 -0.04 0.93 1.12 3n2zB1 LEU 286 HD23 0.15 -0.02 -0.11 -0.04 0.89 0.88 3n2zB1 ALA 287 H 0.11 0.52 -0.19 -0.55 8.40 8.29 3n2zB1 ALA 287 HA -0.02 -0.01 0.41 -0.75 4.34 3.98 3n2zB1 ALA 287 HB3 0.02 0.06 0.16 -0.04 1.41 1.60 3n2zB1 MET 288 H -0.06 0.53 -0.15 -0.55 8.47 8.25 3n2zB1 MET 288 HA -0.03 -0.07 0.59 -0.75 4.52 4.25 3n2zB1 MET 288 HB2 -0.05 0.19 0.15 -0.04 2.15 2.40 3n2zB1 MET 288 HB3 -0.04 -0.11 0.11 -0.04 2.03 1.94 3n2zB1 MET 288 HG2 -0.13 -0.17 0.04 -0.04 2.63 2.32 3n2zB1 MET 288 HG3 -0.13 0.20 0.04 -0.04 2.56 2.62 3n2zB1 MET 288 HE3 0.03 0.02 -0.06 -0.04 2.10 2.05 3n2zB1 VAL 289 H -0.10 0.46 -0.11 -0.55 8.24 7.94 3n2zB1 VAL 289 HA -0.73 0.08 0.75 -0.75 4.13 3.47 3n2zB1 VAL 289 HB -0.05 0.07 0.08 -0.04 2.12 2.18 3n2zB1 VAL 289 HG13 -0.12 -0.02 0.14 -0.04 0.97 0.93 3n2zB1 VAL 289 HG23 -0.05 0.01 -0.06 -0.04 0.95 0.80 3n2zB1 ASP 290 H -0.13 0.20 -0.47 -0.55 8.40 7.45 3n2zB1 ASP 290 HA -0.05 0.07 0.66 -0.75 4.63 4.55 3n2zB1 ASP 290 HB2 -0.02 0.16 0.11 -0.04 2.71 2.92 3n2zB1 ASP 290 HB3 0.09 -0.05 0.17 -0.04 2.70 2.86 3n2zB1 TYR 291 H -0.18 0.56 0.15 -0.55 8.29 8.27 3n2zB1 TYR 291 HA -0.47 0.11 0.72 -0.75 4.56 4.16 3n2zB1 TYR 291 HB2 -0.35 0.18 0.14 -0.04 3.06 2.99 3n2zB1 TYR 291 HB3 -0.88 -0.05 0.07 -0.04 2.98 2.07 3n2zB1 TYR 291 HD2 -0.03 0.04 -0.12 -0.04 7.15 7.00 3n2zB1 TYR 291 HE2 -0.07 -0.11 -0.10 -0.04 6.85 6.53 3n2zB1 PRO 292 HA -2.40 0.08 0.51 -0.51 4.44 2.12 3n2zB1 PRO 292 HB2 -0.12 0.05 0.01 -0.04 2.28 2.18 3n2zB1 PRO 292 HB3 -0.16 0.04 0.22 -0.04 2.02 2.08 3n2zB1 PRO 292 HG2 -0.13 -0.06 0.12 -0.04 2.03 1.93 3n2zB1 PRO 292 HG3 -0.32 0.16 0.19 -0.04 2.03 2.03 3n2zB1 PRO 292 HD2 -0.79 0.07 0.17 -0.04 3.68 3.09 3n2zB1 PRO 292 HD3 -0.43 0.07 0.31 -0.04 3.65 3.57 3n2zB1 TYR 293 H -0.81 0.18 -0.45 -0.55 8.29 6.67 3n2zB1 TYR 293 HA -0.17 0.10 0.72 -0.75 4.56 4.45 3n2zB1 TYR 293 HB2 -0.09 0.07 0.06 -0.04 3.06 3.06 3n2zB1 TYR 293 HB3 -0.12 -0.02 -0.09 -0.04 2.98 2.71 3n2zB1 TYR 293 HD2 -0.11 0.22 -0.26 -0.04 7.15 6.95 3n2zB1 TYR 293 HE2 -0.10 -0.03 -0.06 -0.04 6.85 6.62 3n2zB1 ALA 294 H 0.07 0.05 0.10 -0.55 8.40 8.06 3n2zB1 ALA 294 HA -0.06 0.25 0.22 -0.75 4.34 3.98 3n2zB1 ALA 294 HB3 0.01 -0.01 0.11 -0.04 1.41 1.49 3n2zB1 SER 295 H -0.07 0.59 0.37 -0.55 8.46 8.81 3n2zB1 SER 295 HA -0.13 0.08 0.60 -0.75 4.49 4.28 3n2zB1 SER 295 HB2 -0.51 -0.13 0.09 -0.04 3.95 3.36 3n2zB1 SER 295 HB3 0.09 0.10 -0.11 -0.04 3.93 3.98 3n2zB1 ASN 296 H -0.44 0.17 0.01 -0.55 8.53 7.73 3n2zB1 ASN 296 HA -0.09 0.26 0.46 -0.75 4.76 4.64 3n2zB1 ASN 296 HB2 -0.06 -0.00 -0.15 -0.04 2.88 2.63 3n2zB1 ASN 296 HB3 -0.09 0.00 0.08 -0.04 2.79 2.75 3n2zB1 ASN 296 HD21 0.00 0.02 -0.04 -0.04 7.03 6.97 3n2zB1 ASN 296 HD22 -0.01 -0.02 -0.03 -0.04 7.74 7.63 3n2zB1 PHE 297 H -0.07 0.13 -0.11 -0.55 8.34 7.75 3n2zB1 PHE 297 HA 0.32 0.12 0.52 -0.75 4.62 4.83 3n2zB1 PHE 297 HB2 0.13 -0.07 0.17 -0.04 3.15 3.34 3n2zB1 PHE 297 HB3 0.34 0.02 0.05 -0.04 3.06 3.43 3n2zB1 PHE 297 HD2 0.08 0.03 0.02 -0.04 7.28 7.37 3n2zB1 PHE 297 HE2 0.24 0.04 0.01 -0.04 7.38 7.63 3n2zB1 PHE 297 HZ 0.18 0.02 0.02 -0.04 7.32 7.50 3n2zB1 LEU 298 H 0.23 0.04 0.10 -0.55 8.37 8.19 3n2zB1 LEU 298 HA 0.05 0.17 0.70 -0.75 4.35 4.51 3n2zB1 LEU 298 HB2 0.09 -0.03 0.09 -0.04 1.64 1.75 3n2zB1 LEU 298 HB3 0.04 0.06 -0.02 -0.04 1.64 1.68 3n2zB1 LEU 298 HG -0.02 0.04 -0.04 -0.04 1.64 1.58 3n2zB1 LEU 298 HD13 0.13 -0.03 -0.05 -0.04 0.93 0.94 3n2zB1 LEU 298 HD23 0.05 0.00 -0.02 -0.04 0.89 0.89 3n2zB1 GLN 299 H -0.02 -0.01 0.02 -0.55 8.47 7.92 3n2zB1 GLN 299 HA -0.09 0.22 0.73 -0.75 4.36 4.46 3n2zB1 GLN 299 HB2 -0.54 -0.18 -0.17 -0.04 2.15 1.21 3n2zB1 GLN 299 HB3 -0.49 0.07 -0.11 -0.04 2.02 1.44 3n2zB1 GLN 299 HG2 -0.48 0.69 0.19 -0.04 2.40 2.76 3n2zB1 GLN 299 HG3 -0.16 -0.03 0.12 -0.04 2.39 2.27 3n2zB1 GLN 299 HE21 0.11 -0.08 0.03 -0.04 6.97 6.99 3n2zB1 GLN 299 HE22 0.01 0.05 0.06 -0.04 7.69 7.77 3n2zB1 PRO 300 HA -0.03 0.09 0.59 -0.51 4.44 4.58 3n2zB1 PRO 300 HB2 0.14 -0.03 0.04 -0.04 2.28 2.39 3n2zB1 PRO 300 HB3 0.07 0.02 0.06 -0.04 2.02 2.13 3n2zB1 PRO 300 HG2 0.03 -0.02 0.06 -0.04 2.03 2.05 3n2zB1 PRO 300 HG3 0.01 0.04 0.06 -0.04 2.03 2.10 3n2zB1 PRO 300 HD2 -0.04 0.13 0.16 -0.04 3.68 3.89 3n2zB1 PRO 300 HD3 -0.03 0.15 0.16 -0.04 3.65 3.89 3n2zB1 LEU 301 H -0.11 0.53 0.49 -0.55 8.37 8.73 3n2zB1 LEU 301 HA -0.47 0.20 0.84 -0.75 4.35 4.16 3n2zB1 LEU 301 HB2 -0.12 0.06 0.14 -0.04 1.64 1.68 3n2zB1 LEU 301 HB3 -0.16 0.07 0.04 -0.04 1.64 1.55 3n2zB1 LEU 301 HG -0.10 -0.03 0.02 -0.04 1.64 1.49 3n2zB1 LEU 301 HD13 -0.24 0.02 -0.10 -0.04 0.93 0.56 3n2zB1 LEU 301 HD23 0.01 -0.03 0.00 -0.04 0.89 0.83 3n2zB1 PRO 302 HA -0.18 0.04 0.57 -0.51 4.44 4.36 3n2zB1 PRO 302 HB2 -0.06 0.05 0.07 -0.04 2.28 2.30 3n2zB1 PRO 302 HB3 -0.16 0.02 0.09 -0.04 2.02 1.93 3n2zB1 PRO 302 HG2 -0.16 0.05 -0.17 -0.04 2.03 1.71 3n2zB1 PRO 302 HG3 -0.23 0.05 0.03 -0.04 2.03 1.84 3n2zB1 PRO 302 HD2 -0.38 0.07 0.15 -0.04 3.68 3.48 3n2zB1 PRO 302 HD3 -1.45 0.19 0.17 -0.04 3.65 2.52 3n2zB1 ALA 303 H -0.03 0.08 0.06 -0.55 8.40 7.96 3n2zB1 ALA 303 HA -0.21 0.17 0.10 -0.75 4.34 3.65 3n2zB1 ALA 303 HB3 -0.07 0.00 -0.05 -0.04 1.41 1.26 3n2zB1 TRP 304 H -0.50 0.66 0.17 -0.55 7.97 7.75 3n2zB1 TRP 304 HA -0.06 0.03 0.29 -0.75 4.62 4.12 3n2zB1 TRP 304 HB2 -0.04 0.11 0.06 -0.04 3.23 3.31 3n2zB1 TRP 304 HB3 -0.07 -0.12 0.14 -0.04 3.23 3.14 3n2zB1 TRP 304 HD1 -0.01 0.01 -0.13 -0.04 7.22 7.04 3n2zB1 TRP 304 HE1 0.00 0.01 0.05 -0.04 10.20 10.23 3n2zB1 TRP 304 HE3 -0.05 -0.06 -0.09 -0.04 7.59 7.34 3n2zB1 TRP 304 HZ2 0.00 -0.02 0.09 -0.04 7.44 7.47 3n2zB1 TRP 304 HZ3 -0.02 0.03 -0.03 -0.04 7.13 7.07 3n2zB1 TRP 304 HH2 -0.00 0.00 0.15 -0.04 7.19 7.30 3n2zB1 PRO 305 HA -0.01 0.10 0.31 -0.51 4.44 4.32 3n2zB1 PRO 305 HB2 0.00 -0.01 -0.05 -0.04 2.28 2.18 3n2zB1 PRO 305 HB3 -0.08 0.09 0.03 -0.04 2.02 2.01 3n2zB1 PRO 305 HG2 -0.04 -0.01 0.00 -0.04 2.03 1.94 3n2zB1 PRO 305 HG3 -0.07 0.14 0.10 -0.04 2.03 2.16 3n2zB1 PRO 305 HD2 -0.04 -0.08 0.28 -0.04 3.68 3.80 3n2zB1 PRO 305 HD3 -0.11 0.33 0.11 -0.04 3.65 3.94 3n2zB1 ILE 306 H -0.02 0.11 -0.29 -0.55 8.25 7.50 3n2zB1 ILE 306 HA -0.24 0.06 0.39 -0.75 4.18 3.65 3n2zB1 ILE 306 HB -0.23 0.01 0.03 -0.04 1.89 1.65 3n2zB1 ILE 306 HG12 -0.62 -0.01 -0.13 -0.04 1.49 0.69 3n2zB1 ILE 306 HG13 -0.18 -0.01 -0.14 -0.04 1.21 0.84 3n2zB1 ILE 306 HG23 -0.96 0.02 -0.15 -0.04 0.93 -0.20 3n2zB1 ILE 306 HD13 -0.30 -0.00 -0.21 -0.04 0.88 0.32 3n2zB1 LYS 307 H -0.00 0.10 -0.14 -0.55 8.42 7.83 3n2zB1 LYS 307 HA -0.09 0.24 0.39 -0.75 4.32 4.10 3n2zB1 LYS 307 HB2 0.08 0.17 0.18 -0.04 1.87 2.26 3n2zB1 LYS 307 HB3 -0.03 -0.00 0.01 -0.04 1.79 1.73 3n2zB1 LYS 307 HG2 -0.15 0.13 0.09 -0.04 1.46 1.49 3n2zB1 LYS 307 HG3 -0.16 -0.10 0.09 -0.04 1.46 1.25 3n2zB1 LYS 307 HD2 -0.30 0.00 0.03 -0.04 1.69 1.38 3n2zB1 LYS 307 HD3 -0.22 -0.00 0.01 -0.04 1.68 1.43 3n2zB1 LYS 307 HE2 -0.58 -0.02 0.02 -0.04 2.99 2.37 3n2zB1 LYS 307 HE3 -0.97 -0.04 0.01 -0.04 2.99 1.96 3n2zB1 VAL 308 H 0.02 0.34 -0.29 -0.55 8.24 7.77 3n2zB1 VAL 308 HA -0.01 0.02 0.40 -0.75 4.13 3.78 3n2zB1 VAL 308 HB 0.04 0.13 0.08 -0.04 2.12 2.33 3n2zB1 VAL 308 HG13 0.10 -0.02 -0.03 -0.04 0.97 0.98 3n2zB1 VAL 308 HG23 0.04 0.05 -0.02 -0.04 0.95 0.98 3n2zB1 VAL 309 H 0.02 0.47 -0.09 -0.55 8.24 8.09 3n2zB1 VAL 309 HA 0.25 0.07 0.57 -0.75 4.13 4.27 3n2zB1 VAL 309 HB 0.17 -0.11 0.13 -0.04 2.12 2.27 3n2zB1 VAL 309 HG13 0.17 0.06 0.07 -0.04 0.97 1.23 3n2zB1 VAL 309 HG23 0.07 0.00 0.04 -0.04 0.95 1.02 3n2zB1 CYS 310 H -0.04 0.70 -0.06 -0.55 8.50 8.56 3n2zB1 CYS 310 HA -0.01 -0.10 0.33 -0.75 4.58 4.04 3n2zB1 CYS 310 HB2 -0.08 0.20 0.04 -0.04 2.97 3.08 3n2zB1 CYS 310 HB3 -0.06 -0.06 -0.02 -0.04 2.97 2.79 3n2zB1 GLN 311 H -0.05 0.24 -0.80 -0.55 8.47 7.32 3n2zB1 GLN 311 HA -0.08 0.05 0.52 -0.75 4.36 4.10 3n2zB1 GLN 311 HB2 -0.13 0.15 0.10 -0.04 2.15 2.23 3n2zB1 GLN 311 HB3 -0.36 0.04 0.02 -0.04 2.02 1.68 3n2zB1 GLN 311 HG2 -0.15 -0.04 0.00 -0.04 2.40 2.17 3n2zB1 GLN 311 HG3 -0.15 -0.04 -0.02 -0.04 2.39 2.14 3n2zB1 GLN 311 HE21 -0.06 -0.06 -0.02 -0.04 6.97 6.79 3n2zB1 GLN 311 HE22 -0.07 0.09 -0.03 -0.04 7.69 7.64 3n2zB1 TYR 312 H 0.02 0.32 -0.08 -0.55 8.29 8.00 3n2zB1 TYR 312 HA 0.02 0.03 0.41 -0.75 4.56 4.27 3n2zB1 TYR 312 HB2 0.02 0.17 0.14 -0.04 3.06 3.35 3n2zB1 TYR 312 HB3 0.04 -0.03 0.11 -0.04 2.98 3.05 3n2zB1 TYR 312 HD2 0.03 0.02 0.04 -0.04 7.15 7.20 3n2zB1 TYR 312 HE2 0.04 -0.02 -0.02 -0.04 6.85 6.80 3n2zB1 LEU 313 H 0.07 0.08 -0.49 -0.55 8.37 7.47 3n2zB1 LEU 313 HA 0.05 0.06 0.55 -0.75 4.35 4.25 3n2zB1 LEU 313 HB2 -0.01 0.00 0.09 -0.04 1.64 1.68 3n2zB1 LEU 313 HB3 -0.01 0.04 0.10 -0.04 1.64 1.72 3n2zB1 LEU 313 HG -0.12 -0.04 -0.04 -0.04 1.64 1.40 3n2zB1 LEU 313 HD13 0.01 -0.00 -0.30 -0.04 0.93 0.60 3n2zB1 LEU 313 HD23 -0.08 0.03 -0.12 -0.04 0.89 0.68 3n2zB1 LYS 314 H 0.02 0.09 -0.10 -0.55 8.42 7.87 3n2zB1 LYS 314 HA 0.07 0.25 0.33 -0.75 4.32 4.22 3n2zB1 LYS 314 HB2 0.02 -0.13 0.07 -0.04 1.87 1.79 3n2zB1 LYS 314 HB3 -0.00 0.24 0.04 -0.04 1.79 2.03 3n2zB1 LYS 314 HG2 0.00 0.37 -0.30 -0.04 1.46 1.50 3n2zB1 LYS 314 HG3 0.03 -0.08 -0.13 -0.04 1.46 1.24 3n2zB1 LYS 314 HD2 -0.00 -0.13 -0.03 -0.04 1.69 1.49 3n2zB1 LYS 314 HD3 -0.03 -0.01 0.03 -0.04 1.68 1.64 3n2zB1 LYS 314 HE2 -0.03 0.14 0.01 -0.04 2.99 3.06 3n2zB1 LYS 314 HE3 0.00 -0.06 -0.03 -0.04 2.99 2.86 3n2zB1 ASN 315 H 0.04 0.90 0.20 -0.55 8.53 9.11 3n2zB1 ASN 315 HA 0.02 0.06 0.65 -0.75 4.76 4.73 3n2zB1 ASN 315 HB2 0.02 0.05 0.09 -0.04 2.88 3.00 3n2zB1 ASN 315 HB3 0.02 0.04 0.08 -0.04 2.79 2.89 3n2zB1 ASN 315 HD21 0.01 -0.01 -0.02 -0.04 7.03 6.97 3n2zB1 ASN 315 HD22 0.02 0.02 -0.02 -0.04 7.74 7.72 3n2zB1 PRO 316 HA -0.12 0.11 0.44 -0.51 4.44 4.36 3n2zB1 PRO 316 HB2 -0.27 -0.01 -0.05 -0.04 2.28 1.91 3n2zB1 PRO 316 HB3 -0.68 -0.01 0.03 -0.04 2.02 1.32 3n2zB1 PRO 316 HG2 -0.24 -0.04 0.10 -0.04 2.03 1.81 3n2zB1 PRO 316 HG3 -0.82 0.03 0.07 -0.04 2.03 1.27 3n2zB1 PRO 316 HD2 -0.09 0.04 0.23 -0.04 3.68 3.82 3n2zB1 PRO 316 HD3 -0.11 0.43 0.25 -0.04 3.65 4.17 3n2zB1 ASN 317 H -0.09 0.14 -0.08 -0.55 8.53 7.96 3n2zB1 ASN 317 HA -0.05 0.03 0.36 -0.75 4.76 4.36 3n2zB1 ASN 317 HB2 -0.03 0.02 0.15 -0.04 2.88 2.98 3n2zB1 ASN 317 HB3 -0.03 -0.00 0.10 -0.04 2.79 2.82 3n2zB1 ASN 317 HD21 -0.04 0.00 0.03 -0.04 7.03 6.99 3n2zB1 ASN 317 HD22 -0.03 0.02 0.05 -0.04 7.74 7.74 3n2zB1 VAL 318 H -0.03 0.52 0.35 -0.55 8.24 8.52 3n2zB1 VAL 318 HA 0.00 0.03 0.69 -0.75 4.13 4.09 3n2zB1 VAL 318 HB -0.01 0.15 -0.49 -0.04 2.12 1.73 3n2zB1 VAL 318 HG13 0.01 0.03 -0.13 -0.04 0.97 0.84 3n2zB1 VAL 318 HG23 0.03 -0.01 -0.06 -0.04 0.95 0.87 3n2zB1 SER 319 H 0.01 0.09 0.15 -0.55 8.46 8.17 3n2zB1 SER 319 HA -0.02 0.21 0.69 -0.75 4.49 4.61 3n2zB1 SER 319 HB2 -0.03 0.02 0.17 -0.04 3.95 4.07 3n2zB1 SER 319 HB3 -0.01 0.12 0.11 -0.04 3.93 4.12 3n2zB1 ASP 320 H -0.04 0.19 0.17 -0.55 8.40 8.18 3n2zB1 ASP 320 HA -0.00 0.15 0.40 -0.75 4.63 4.43 3n2zB1 ASP 320 HB2 -0.07 -0.04 0.17 -0.04 2.71 2.73 3n2zB1 ASP 320 HB3 -0.04 0.06 0.06 -0.04 2.70 2.74 3n2zB1 SER 321 H -0.09 0.05 -0.10 -0.55 8.46 7.78 3n2zB1 SER 321 HA -0.15 0.12 0.36 -0.75 4.49 4.06 3n2zB1 SER 321 HB2 -0.39 0.02 0.08 -0.04 3.95 3.62 3n2zB1 SER 321 HB3 -0.07 -0.08 0.09 -0.04 3.93 3.83 3n2zB1 LEU 322 H 0.06 -0.02 -0.24 -0.55 8.37 7.62 3n2zB1 LEU 322 HA 0.15 0.11 0.46 -0.75 4.35 4.32 3n2zB1 LEU 322 HB2 0.06 -0.09 0.13 -0.04 1.64 1.70 3n2zB1 LEU 322 HB3 0.05 0.02 0.12 -0.04 1.64 1.80 3n2zB1 LEU 322 HG 0.07 0.10 -0.01 -0.04 1.64 1.76 3n2zB1 LEU 322 HD13 0.09 0.00 0.06 -0.04 0.93 1.04 3n2zB1 LEU 322 HD23 0.04 0.00 0.05 -0.04 0.89 0.95 3n2zB1 LEU 323 H 0.07 0.59 -0.14 -0.55 8.37 8.35 3n2zB1 LEU 323 HA 0.06 0.09 0.37 -0.75 4.35 4.11 3n2zB1 LEU 323 HB2 0.02 0.07 -0.01 -0.04 1.64 1.67 3n2zB1 LEU 323 HB3 0.04 0.05 0.14 -0.04 1.64 1.83 3n2zB1 LEU 323 HG 0.00 -0.04 -0.21 -0.04 1.64 1.34 3n2zB1 LEU 323 HD13 -0.02 0.04 0.00 -0.04 0.93 0.91 3n2zB1 LEU 323 HD23 -0.03 -0.00 -0.14 -0.04 0.89 0.68 3n2zB1 LEU 324 H 0.18 0.48 -0.18 -0.55 8.37 8.30 3n2zB1 LEU 324 HA 0.14 0.03 0.50 -0.75 4.35 4.26 3n2zB1 LEU 324 HB2 0.46 0.07 0.04 -0.04 1.64 2.17 3n2zB1 LEU 324 HB3 0.23 -0.02 0.06 -0.04 1.64 1.87 3n2zB1 LEU 324 HG 0.16 0.17 0.02 -0.04 1.64 1.96 3n2zB1 LEU 324 HD13 0.27 -0.02 -0.13 -0.04 0.93 1.01 3n2zB1 LEU 324 HD23 0.07 0.00 -0.08 -0.04 0.89 0.84 3n2zB1 GLN 325 H 0.20 0.29 -0.42 -0.55 8.47 8.00 3n2zB1 GLN 325 HA 0.13 0.13 0.57 -0.75 4.36 4.43 3n2zB1 GLN 325 HB2 0.16 0.13 0.24 -0.04 2.15 2.63 3n2zB1 GLN 325 HB3 0.13 -0.01 0.07 -0.04 2.02 2.17 3n2zB1 GLN 325 HG2 0.02 0.03 0.07 -0.04 2.40 2.48 3n2zB1 GLN 325 HG3 0.16 0.01 0.02 -0.04 2.39 2.55 3n2zB1 GLN 325 HE21 0.19 -0.06 -0.03 -0.04 6.97 7.03 3n2zB1 GLN 325 HE22 0.03 0.02 -0.00 -0.04 7.69 7.70 3n2zB1 ASN 326 H 0.12 0.41 -0.05 -0.55 8.53 8.47 3n2zB1 ASN 326 HA 0.10 0.04 0.42 -0.75 4.76 4.57 3n2zB1 ASN 326 HB2 0.08 0.12 0.20 -0.04 2.88 3.24 3n2zB1 ASN 326 HB3 0.10 0.04 -0.08 -0.04 2.79 2.81 3n2zB1 ASN 326 HD21 0.07 -0.09 0.03 -0.04 7.03 6.99 3n2zB1 ASN 326 HD22 0.06 -0.08 0.07 -0.04 7.74 7.75 3n2zB1 ILE 327 H 0.12 0.43 -0.13 -0.55 8.25 8.11 3n2zB1 ILE 327 HA 0.16 -0.00 0.34 -0.75 4.18 3.92 3n2zB1 ILE 327 HB 0.14 0.07 0.12 -0.04 1.89 2.18 3n2zB1 ILE 327 HG12 0.04 0.25 -0.00 -0.04 1.49 1.73 3n2zB1 ILE 327 HG13 0.00 -0.07 -0.05 -0.04 1.21 1.05 3n2zB1 ILE 327 HG23 0.24 -0.02 -0.12 -0.04 0.93 0.99 3n2zB1 ILE 327 HD13 -0.01 -0.01 -0.10 -0.04 0.88 0.72 3n2zB1 PHE 328 H 0.25 0.42 -0.38 -0.55 8.34 8.07 3n2zB1 PHE 328 HA 0.08 -0.04 0.35 -0.75 4.62 4.27 3n2zB1 PHE 328 HB2 0.05 -0.00 0.11 -0.04 3.15 3.27 3n2zB1 PHE 328 HB3 0.01 0.17 0.21 -0.04 3.06 3.41 3n2zB1 PHE 328 HD2 -0.00 -0.00 -0.02 -0.04 7.28 7.21 3n2zB1 PHE 328 HE2 -0.19 -0.01 -0.11 -0.04 7.38 7.03 3n2zB1 PHE 328 HZ -0.54 -0.00 -0.09 -0.04 7.32 6.64 3n2zB1 GLN 329 H -0.02 0.50 -0.10 -0.55 8.47 8.31 3n2zB1 GLN 329 HA -0.66 -0.01 0.38 -0.75 4.36 3.32 3n2zB1 GLN 329 HB2 -0.34 0.17 0.22 -0.04 2.15 2.15 3n2zB1 GLN 329 HB3 -1.91 -0.04 0.04 -0.04 2.02 0.07 3n2zB1 GLN 329 HG2 0.01 0.14 0.08 -0.04 2.40 2.59 3n2zB1 GLN 329 HG3 -0.12 -0.03 0.04 -0.04 2.39 2.24 3n2zB1 GLN 329 HE21 0.14 -0.02 -0.01 -0.04 6.97 7.03 3n2zB1 GLN 329 HE22 0.25 0.04 0.01 -0.04 7.69 7.95 3n2zB1 ALA 330 H -0.07 0.49 -0.29 -0.55 8.40 7.98 3n2zB1 ALA 330 HA 0.12 0.01 0.48 -0.75 4.34 4.19 3n2zB1 ALA 330 HB3 0.24 0.04 0.10 -0.04 1.41 1.75 3n2zB1 LEU 331 H 0.05 0.59 0.02 -0.55 8.37 8.49 3n2zB1 LEU 331 HA 0.02 -0.07 0.38 -0.75 4.35 3.92 3n2zB1 LEU 331 HB2 0.01 0.18 0.22 -0.04 1.64 2.01 3n2zB1 LEU 331 HB3 0.12 -0.02 -0.08 -0.04 1.64 1.62 3n2zB1 LEU 331 HG -0.25 -0.04 -0.01 -0.04 1.64 1.29 3n2zB1 LEU 331 HD13 -0.51 -0.02 0.01 -0.04 0.93 0.37 3n2zB1 LEU 331 HD23 0.15 0.02 -0.11 -0.04 0.89 0.91 3n2zB1 ASN 332 H -0.39 0.64 -0.31 -0.55 8.53 7.92 3n2zB1 ASN 332 HA -0.12 -0.04 0.36 -0.75 4.76 4.20 3n2zB1 ASN 332 HB2 -1.21 0.02 -0.01 -0.04 2.88 1.64 3n2zB1 ASN 332 HB3 -0.55 0.26 0.13 -0.04 2.79 2.59 3n2zB1 ASN 332 HD21 -0.07 -0.04 -0.10 -0.04 7.03 6.78 3n2zB1 ASN 332 HD22 -0.21 0.07 -0.07 -0.04 7.74 7.49 3n2zB1 VAL 333 H -0.04 0.42 -0.17 -0.55 8.24 7.91 3n2zB1 VAL 333 HA 0.15 0.03 0.41 -0.75 4.13 3.97 3n2zB1 VAL 333 HB 0.25 -0.04 0.09 -0.04 2.12 2.38 3n2zB1 VAL 333 HG13 0.20 0.06 0.07 -0.04 0.97 1.25 3n2zB1 VAL 333 HG23 0.07 -0.02 -0.08 -0.04 0.95 0.88 3n2zB1 TYR 334 H 0.10 0.29 -0.16 -0.55 8.29 7.97 3n2zB1 TYR 334 HA -0.13 0.07 0.46 -0.75 4.56 4.20 3n2zB1 TYR 334 HB2 -0.15 -0.04 0.05 -0.04 3.06 2.88 3n2zB1 TYR 334 HB3 -0.44 0.06 0.12 -0.04 2.98 2.68 3n2zB1 TYR 334 HD2 -1.16 0.03 -0.11 -0.04 7.15 5.87 3n2zB1 TYR 334 HE2 -0.27 -0.03 -0.09 -0.04 6.85 6.42 3n2zB1 TYR 335 H 0.08 0.61 0.01 -0.55 8.29 8.44 3n2zB1 TYR 335 HA -0.06 0.13 0.67 -0.75 4.56 4.55 3n2zB1 TYR 335 HB2 0.11 0.09 0.00 -0.04 3.06 3.22 3n2zB1 TYR 335 HB3 0.13 -0.06 0.04 -0.04 2.98 3.05 3n2zB1 TYR 335 HD2 0.07 0.10 0.01 -0.04 7.15 7.30 3n2zB1 TYR 335 HE2 -0.33 -0.03 -0.04 -0.04 6.85 6.41 3n2zB1 ASN 336 H 0.08 0.60 -0.16 -0.55 8.53 8.49 3n2zB1 ASN 336 HA 0.07 -0.01 0.73 -0.75 4.76 4.79 3n2zB1 ASN 336 HB2 0.10 -0.01 -0.27 -0.04 2.88 2.66 3n2zB1 ASN 336 HB3 0.03 0.13 0.06 -0.04 2.79 2.97 3n2zB1 ASN 336 HD21 0.04 0.05 0.02 -0.04 7.03 7.10 3n2zB1 ASN 336 HD22 0.02 0.02 -0.01 -0.04 7.74 7.74 3n2zB1 TYR 337 H 0.13 0.37 -0.01 -0.55 8.29 8.22 3n2zB1 TYR 337 HA -0.00 0.02 0.36 -0.75 4.56 4.19 3n2zB1 TYR 337 HB2 -0.02 0.41 0.31 -0.04 3.06 3.72 3n2zB1 TYR 337 HB3 -0.04 0.19 0.10 -0.04 2.98 3.19 3n2zB1 TYR 337 HD2 0.00 -0.00 -0.12 -0.04 7.15 6.99 3n2zB1 TYR 337 HE2 0.01 -0.03 -0.07 -0.04 6.85 6.73 3n2zB1 SER 338 H 0.04 0.02 -0.46 -0.55 8.46 7.52 3n2zB1 SER 338 HA -0.13 0.23 0.87 -0.75 4.49 4.71 3n2zB1 SER 338 HB2 -0.02 -0.00 0.15 -0.04 3.95 4.04 3n2zB1 SER 338 HB3 0.00 0.03 -0.10 -0.04 3.93 3.83 3n2zB1 GLY 339 H -0.03 0.54 -0.08 -0.55 8.43 8.33 3n2zB1 GLY 339 HA2 0.01 0.10 0.31 -0.51 4.01 3.92 3n2zB1 GLY 339 HA3 -0.01 0.02 0.34 -0.51 4.01 3.85 3n2zB1 GLN 340 H 0.02 -0.06 -0.46 -0.55 8.47 7.43 3n2zB1 GLN 340 HA 0.02 0.06 0.31 -0.75 4.36 3.99 3n2zB1 GLN 340 HB2 0.05 0.12 -0.02 -0.04 2.15 2.26 3n2zB1 GLN 340 HB3 0.03 -0.01 0.06 -0.04 2.02 2.06 3n2zB1 GLN 340 HG2 0.03 0.01 -0.09 -0.04 2.40 2.31 3n2zB1 GLN 340 HG3 0.04 -0.16 -0.10 -0.04 2.39 2.13 3n2zB1 GLN 340 HE21 -0.02 0.24 -0.12 -0.04 6.97 7.03 3n2zB1 GLN 340 HE22 0.07 -0.31 -0.11 -0.04 7.69 7.30 3n2zB1 VAL 341 H 0.05 0.11 -0.15 -0.55 8.24 7.71 3n2zB1 VAL 341 HA 0.04 0.15 0.96 -0.75 4.13 4.54 3n2zB1 VAL 341 HB 0.06 0.01 0.07 -0.04 2.12 2.22 3n2zB1 VAL 341 HG13 0.07 -0.02 -0.09 -0.04 0.97 0.89 3n2zB1 VAL 341 HG23 0.11 0.01 -0.14 -0.04 0.95 0.89 3n2zB1 LYS 342 H 0.04 0.09 0.18 -0.55 8.42 8.17 3n2zB1 LYS 342 HA 0.05 0.15 0.62 -0.75 4.32 4.38 3n2zB1 LYS 342 HB2 0.02 -0.04 0.14 -0.04 1.87 1.95 3n2zB1 LYS 342 HB3 0.02 0.01 -0.02 -0.04 1.79 1.77 3n2zB1 LYS 342 HG2 0.03 0.01 0.05 -0.04 1.46 1.51 3n2zB1 LYS 342 HG3 0.03 0.04 -0.04 -0.04 1.46 1.45 3n2zB1 LYS 342 HD2 0.01 -0.01 0.02 -0.04 1.69 1.67 3n2zB1 LYS 342 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 3n2zB1 LYS 342 HE2 0.01 -0.01 0.00 -0.04 2.99 2.96 3n2zB1 LYS 342 HE3 0.01 0.03 -0.01 -0.04 2.99 2.99 3n2zB1 CYS 343 H 0.04 0.12 0.09 -0.55 8.50 8.21 3n2zB1 CYS 343 HA 0.10 0.29 0.58 -0.75 4.58 4.79 3n2zB1 CYS 343 HB2 0.01 0.11 -0.30 -0.04 2.97 2.75 3n2zB1 CYS 343 HB3 0.02 0.07 -0.25 -0.04 2.97 2.77 3n2zB1 LEU 344 H 0.07 0.68 0.19 -0.55 8.37 8.77 3n2zB1 LEU 344 HA 0.03 0.12 0.71 -0.75 4.35 4.46 3n2zB1 LEU 344 HB2 0.05 -0.02 0.04 -0.04 1.64 1.67 3n2zB1 LEU 344 HB3 0.20 -0.02 -0.05 -0.04 1.64 1.73 3n2zB1 LEU 344 HG 0.29 0.16 -0.01 -0.04 1.64 2.05 3n2zB1 LEU 344 HD13 0.45 0.01 -0.09 -0.04 0.93 1.25 3n2zB1 LEU 344 HD23 0.21 -0.02 -0.25 -0.04 0.89 0.78 3n2zB1 ASN 345 H -0.07 0.28 0.14 -0.55 8.53 8.33 3n2zB1 ASN 345 HA -0.20 -0.06 0.78 -0.75 4.76 4.52 3n2zB1 ASN 345 HB2 -0.06 0.02 0.06 -0.04 2.88 2.86 3n2zB1 ASN 345 HB3 -0.05 0.09 0.19 -0.04 2.79 2.99 3n2zB1 ASN 345 HD21 -0.03 -0.04 -0.02 -0.04 7.03 6.90 3n2zB1 ASN 345 HD22 -0.02 0.03 0.03 -0.04 7.74 7.74 3n2zB1 ILE 346 H -0.46 0.10 0.13 -0.55 8.25 7.47 3n2zB1 ILE 346 HA -1.57 0.18 0.51 -0.75 4.18 2.55 3n2zB1 ILE 346 HB -1.08 0.01 0.06 -0.04 1.89 0.83 3n2zB1 ILE 346 HG12 -0.36 0.01 0.03 -0.04 1.49 1.12 3n2zB1 ILE 346 HG13 -0.22 -0.00 -0.16 -0.04 1.21 0.78 3n2zB1 ILE 346 HG23 -1.80 0.03 -0.07 -0.04 0.93 -0.94 3n2zB1 ILE 346 HD13 -0.16 -0.02 -0.12 -0.04 0.88 0.54 3n2zB1 SER 347 H -0.15 0.01 -0.23 -0.55 8.46 7.56 3n2zB1 SER 347 HA 0.19 0.09 0.64 -0.75 4.49 4.65 3n2zB1 SER 347 HB2 -0.02 0.06 -0.07 -0.04 3.95 3.88 3n2zB1 SER 347 HB3 -0.01 0.00 0.03 -0.04 3.93 3.92 3n2zB1 GLU 348 H 0.09 0.07 0.03 -0.55 8.60 8.24 3n2zB1 GLU 348 HA 0.05 0.16 0.32 -0.75 4.29 4.06 3n2zB1 GLU 348 HB2 0.14 0.08 -0.43 -0.04 2.09 1.84 3n2zB1 GLU 348 HB3 0.12 -0.02 0.00 -0.04 1.99 2.05 3n2zB1 GLU 348 HG2 0.07 0.02 0.11 -0.04 2.34 2.50 3n2zB1 GLU 348 HG3 0.13 0.06 -0.01 -0.04 2.34 2.48 3n2zB1 SER 353 HA 0.04 0.04 0.27 -0.75 4.49 4.08 3n2zB1 SER 353 HB2 0.01 0.08 0.39 -0.04 3.95 4.40 3n2zB1 SER 353 HB3 -0.00 -0.03 0.09 -0.04 3.93 3.95 3n2zB1 LEU 354 H -0.01 0.24 0.18 -0.55 8.37 8.23 3n2zB1 LEU 354 HA -0.29 0.15 0.61 -0.75 4.35 4.07 3n2zB1 LEU 354 HB2 -0.02 -0.03 0.12 -0.04 1.64 1.67 3n2zB1 LEU 354 HB3 -0.23 0.07 0.06 -0.04 1.64 1.51 3n2zB1 LEU 354 HG -0.16 0.02 0.02 -0.04 1.64 1.48 3n2zB1 LEU 354 HD13 -0.00 0.00 0.05 -0.04 0.93 0.94 3n2zB1 LEU 354 HD23 -0.07 0.02 0.00 -0.04 0.89 0.80 3n2zB1 GLY 355 H 0.07 0.21 -0.03 -0.55 8.43 8.13 3n2zB1 GLY 355 HA2 0.43 0.11 0.45 -0.51 4.01 4.49 3n2zB1 GLY 355 HA3 0.22 0.08 0.26 -0.51 4.01 4.06 3n2zB1 THR 356 H 0.12 0.14 -0.41 -0.55 8.28 7.58 3n2zB1 THR 356 HA 0.29 0.11 0.62 -0.75 4.39 4.66 3n2zB1 THR 356 HB 0.18 0.01 0.08 -0.04 4.32 4.55 3n2zB1 THR 356 HG23 0.09 0.01 0.04 -0.04 1.22 1.33 3n2zB1 LEU 357 H 0.09 0.27 -0.21 -0.55 8.37 7.96 3n2zB1 LEU 357 HA 0.38 0.07 0.39 -0.75 4.35 4.43 3n2zB1 LEU 357 HB2 -0.14 0.05 0.31 -0.04 1.64 1.82 3n2zB1 LEU 357 HB3 -0.39 0.07 0.04 -0.04 1.64 1.33 3n2zB1 LEU 357 HG 0.52 0.04 0.01 -0.04 1.64 2.17 3n2zB1 LEU 357 HD13 0.15 0.01 0.00 -0.04 0.93 1.06 3n2zB1 LEU 357 HD23 -0.20 -0.00 -0.01 -0.04 0.89 0.63 3n2zB1 GLY 358 H 0.10 0.45 -0.17 -0.55 8.43 8.27 3n2zB1 GLY 358 HA2 0.20 0.08 0.37 -0.51 4.01 4.15 3n2zB1 GLY 358 HA3 0.10 0.13 0.23 -0.51 4.01 3.95 3n2zB1 TRP 359 H 0.51 0.28 -0.43 -0.55 7.97 7.78 3n2zB1 TRP 359 HA 0.13 -0.02 0.38 -0.75 4.62 4.36 3n2zB1 TRP 359 HB2 0.17 0.08 0.16 -0.04 3.23 3.60 3n2zB1 TRP 359 HB3 0.14 0.08 0.13 -0.04 3.23 3.55 3n2zB1 TRP 359 HD1 0.11 0.04 -0.07 -0.04 7.22 7.26 3n2zB1 TRP 359 HE1 0.10 0.02 -0.01 -0.04 10.20 10.27 3n2zB1 TRP 359 HE3 -0.06 0.02 0.00 -0.04 7.59 7.50 3n2zB1 TRP 359 HZ2 -0.07 0.05 -0.00 -0.04 7.44 7.37 3n2zB1 TRP 359 HZ3 -1.23 -0.01 -0.01 -0.04 7.13 5.83 3n2zB1 TRP 359 HH2 -0.49 -0.01 -0.01 -0.04 7.19 6.64 3n2zB1 SER 360 H 0.24 0.53 -0.34 -0.55 8.46 8.35 3n2zB1 SER 360 HA 0.06 -0.02 0.32 -0.75 4.49 4.09 3n2zB1 SER 360 HB2 0.33 0.09 0.11 -0.04 3.95 4.44 3n2zB1 SER 360 HB3 0.60 0.16 0.13 -0.04 3.93 4.78 3n2zB1 TYR 361 H -0.14 0.51 -0.18 -0.55 8.29 7.93 3n2zB1 TYR 361 HA -1.04 0.04 0.35 -0.75 4.56 3.16 3n2zB1 TYR 361 HB2 -1.59 0.04 0.08 -0.04 3.06 1.55 3n2zB1 TYR 361 HB3 -0.56 0.08 0.17 -0.04 2.98 2.64 3n2zB1 TYR 361 HD2 -0.78 -0.01 -0.05 -0.04 7.15 6.27 3n2zB1 TYR 361 HE2 -0.25 0.09 -0.05 -0.04 6.85 6.60 3n2zB1 GLN 362 H -0.25 0.59 -0.11 -0.55 8.47 8.16 3n2zB1 GLN 362 HA -0.39 -0.04 0.38 -0.75 4.36 3.56 3n2zB1 GLN 362 HB2 -0.66 0.15 0.17 -0.04 2.15 1.77 3n2zB1 GLN 362 HB3 -0.54 -0.15 0.04 -0.04 2.02 1.32 3n2zB1 GLN 362 HG2 -0.02 0.03 -0.04 -0.04 2.40 2.33 3n2zB1 GLN 362 HG3 0.06 0.25 0.01 -0.04 2.39 2.67 3n2zB1 GLN 362 HE21 0.49 -0.02 -0.16 -0.04 6.97 7.24 3n2zB1 GLN 362 HE22 0.16 -0.09 -0.11 -0.04 7.69 7.61 3n2zB1 ALA 363 H -0.65 0.64 -0.17 -0.55 8.40 7.67 3n2zB1 ALA 363 HA -0.36 0.26 0.44 -0.75 4.34 3.92 3n2zB1 ALA 363 HB3 -0.37 -0.01 0.09 -0.04 1.41 1.09 3n2zB1 CYS 364 H -0.29 0.39 -0.51 -0.55 8.50 7.54 3n2zB1 CYS 364 HA -0.01 0.04 0.59 -0.75 4.58 4.45 3n2zB1 CYS 364 HB2 -0.16 0.22 0.15 -0.04 2.97 3.14 3n2zB1 CYS 364 HB3 -0.01 -0.08 -0.07 -0.04 2.97 2.77 3n2zB1 THR 365 H -0.32 0.21 -0.35 -0.55 8.28 7.28 3n2zB1 THR 365 HA -0.17 0.15 0.73 -0.75 4.39 4.35 3n2zB1 THR 365 HB -0.29 -0.05 0.02 -0.04 4.32 3.96 3n2zB1 THR 365 HG23 -0.83 0.05 -0.19 -0.04 1.22 0.21 3n2zB1 GLU 366 H -0.13 0.19 0.20 -0.55 8.60 8.31 3n2zB1 GLU 366 HA 0.13 0.11 0.72 -0.75 4.29 4.49 3n2zB1 GLU 366 HB2 0.06 0.01 0.22 -0.04 2.09 2.33 3n2zB1 GLU 366 HB3 0.18 -0.04 0.01 -0.04 1.99 2.09 3n2zB1 GLU 366 HG2 0.27 0.03 0.03 -0.04 2.34 2.63 3n2zB1 GLU 366 HG3 0.02 0.08 0.08 -0.04 2.34 2.48 3n2zB1 VAL 367 H -0.05 0.31 0.10 -0.55 8.24 8.04 3n2zB1 VAL 367 HA 0.47 0.06 0.46 -0.75 4.13 4.37 3n2zB1 VAL 367 HB -0.35 0.03 0.03 -0.04 2.12 1.79 3n2zB1 VAL 367 HG13 0.39 -0.00 -0.06 -0.04 0.97 1.25 3n2zB1 VAL 367 HG23 0.04 -0.01 -0.01 -0.04 0.95 0.93 3n2zB1 VAL 368 H 0.32 0.43 0.08 -0.55 8.24 8.51 3n2zB1 VAL 368 HA 0.09 0.23 0.70 -0.75 4.13 4.40 3n2zB1 VAL 368 HB 0.21 -0.06 0.14 -0.04 2.12 2.38 3n2zB1 VAL 368 HG13 0.32 -0.01 -0.11 -0.04 0.97 1.12 3n2zB1 VAL 368 HG23 0.10 0.05 -0.47 -0.04 0.95 0.58 3n2zB1 MET 369 H -0.10 0.23 0.04 -0.55 8.47 8.10 3n2zB1 MET 369 HA -0.48 0.33 0.94 -0.75 4.52 4.55 3n2zB1 MET 369 HB2 -0.34 -0.09 0.09 -0.04 2.15 1.77 3n2zB1 MET 369 HB3 -0.71 0.03 -0.02 -0.04 2.03 1.29 3n2zB1 MET 369 HG2 -0.92 0.37 -0.01 -0.04 2.63 2.03 3n2zB1 MET 369 HG3 -0.28 -0.15 -0.30 -0.04 2.56 1.79 3n2zB1 MET 369 HE3 0.40 -0.00 -0.02 -0.04 2.10 2.44 3n2zB1 PRO 370 HA -2.85 -0.04 0.43 -0.51 4.44 1.47 3n2zB1 PRO 370 HB2 -0.77 -0.02 0.01 -0.04 2.28 1.46 3n2zB1 PRO 370 HB3 -1.95 -0.06 0.06 -0.04 2.02 0.03 3n2zB1 PRO 370 HG2 -0.37 0.29 0.02 -0.04 2.03 1.93 3n2zB1 PRO 370 HG3 -0.41 -0.06 0.13 -0.04 2.03 1.64 3n2zB1 PRO 370 HD2 -0.45 0.19 0.07 -0.04 3.68 3.46 3n2zB1 PRO 370 HD3 -0.33 0.30 0.38 -0.04 3.65 3.97 3n2zB1 PHE 371 H -0.58 0.15 0.25 -0.55 8.34 7.60 3n2zB1 PHE 371 HA -0.21 0.28 0.93 -0.75 4.62 4.87 3n2zB1 PHE 371 HB2 -0.09 -0.02 0.06 -0.04 3.15 3.06 3n2zB1 PHE 371 HB3 -0.18 -0.04 -0.00 -0.04 3.06 2.80 3n2zB1 PHE 371 HD2 -0.20 0.04 0.05 -0.04 7.28 7.12 3n2zB1 PHE 371 HE2 -0.14 -0.05 -0.05 -0.04 7.38 7.09 3n2zB1 PHE 371 HZ -0.29 -0.05 -0.07 -0.04 7.32 6.87 3n2zB1 CYS 372 H 0.13 0.55 0.21 -0.55 8.50 8.84 3n2zB1 CYS 372 HA 0.15 0.13 0.33 -0.75 4.58 4.43 3n2zB1 CYS 372 HB2 0.15 0.23 0.24 -0.04 2.97 3.54 3n2zB1 CYS 372 HB3 0.22 -0.01 -0.24 -0.04 2.97 2.90 3n2zB1 THR 373 H 0.10 0.67 0.34 -0.55 8.28 8.84 3n2zB1 THR 373 HA 0.05 0.06 0.72 -0.75 4.39 4.47 3n2zB1 THR 373 HB 0.09 -0.08 -0.16 -0.04 4.32 4.13 3n2zB1 THR 373 HG23 -0.15 -0.00 -0.10 -0.04 1.22 0.93 3n2zB1 ASN 374 H 0.07 -0.01 0.09 -0.55 8.53 8.14 3n2zB1 ASN 374 HA 0.04 0.26 0.96 -0.75 4.76 5.27 3n2zB1 ASN 374 HB2 0.05 0.11 0.10 -0.04 2.88 3.09 3n2zB1 ASN 374 HB3 0.05 0.04 -0.16 -0.04 2.79 2.69 3n2zB1 ASN 374 HD21 0.04 0.02 0.00 -0.04 7.03 7.05 3n2zB1 ASN 374 HD22 0.04 0.12 -0.02 -0.04 7.74 7.84 3n2zB1 GLY 375 H 0.08 -0.07 -0.02 -0.55 8.43 7.89 3n2zB1 GLY 375 HA2 0.12 0.22 0.29 -0.51 4.01 4.14 3n2zB1 GLY 375 HA3 0.16 0.11 0.42 -0.51 4.01 4.19 3n2zB1 VAL 376 H 0.06 -0.21 -0.49 -0.55 8.24 7.05 3n2zB1 VAL 376 HA 0.10 0.27 0.86 -0.75 4.13 4.61 3n2zB1 VAL 376 HB 0.05 -0.13 0.04 -0.04 2.12 2.04 3n2zB1 VAL 376 HG13 0.04 0.01 -0.11 -0.04 0.97 0.88 3n2zB1 VAL 376 HG23 0.06 0.06 -0.10 -0.04 0.95 0.94 3n2zB1 ASP 377 H 0.04 -0.05 0.07 -0.55 8.40 7.92 3n2zB1 ASP 377 HA 0.02 0.24 0.64 -0.75 4.63 4.77 3n2zB1 ASP 377 HB2 0.04 -0.10 0.01 -0.04 2.71 2.63 3n2zB1 ASP 377 HB3 0.03 0.05 0.11 -0.04 2.70 2.85 3n2zB1 ASP 378 H 0.01 0.02 -0.31 -0.55 8.40 7.57 3n2zB1 ASP 378 HA 0.01 0.26 0.63 -0.75 4.63 4.77 3n2zB1 ASP 378 HB2 0.36 0.07 0.01 -0.04 2.71 3.11 3n2zB1 ASP 378 HB3 0.13 0.10 -0.35 -0.04 2.70 2.53 3n2zB1 MET 379 H -0.16 0.19 0.05 -0.55 8.47 8.00 3n2zB1 MET 379 HA -0.90 0.21 0.54 -0.75 4.52 3.62 3n2zB1 MET 379 HB2 -0.28 0.09 0.15 -0.04 2.15 2.07 3n2zB1 MET 379 HB3 -0.30 -0.04 0.02 -0.04 2.03 1.67 3n2zB1 MET 379 HG2 -0.65 -0.06 0.00 -0.04 2.63 1.88 3n2zB1 MET 379 HG3 -0.99 0.03 -0.16 -0.04 2.56 1.40 3n2zB1 MET 379 HE3 -1.02 0.02 -0.10 -0.04 2.10 0.96 3n2zB1 PHE 380 H 0.08 -0.07 -0.45 -0.55 8.34 7.35 3n2zB1 PHE 380 HA -0.06 0.28 0.87 -0.75 4.62 4.95 3n2zB1 PHE 380 HB2 -0.06 -0.13 -0.08 -0.04 3.15 2.84 3n2zB1 PHE 380 HB3 -0.23 0.08 0.03 -0.04 3.06 2.90 3n2zB1 PHE 380 HD2 -0.04 -0.06 -0.04 -0.04 7.28 7.10 3n2zB1 PHE 380 HE2 0.21 0.07 0.00 -0.04 7.38 7.62 3n2zB1 PHE 380 HZ 0.10 0.04 -0.10 -0.04 7.32 7.32 3n2zB1 GLU 381 H -0.60 0.11 0.07 -0.55 8.60 7.64 3n2zB1 GLU 381 HA -0.05 0.14 0.42 -0.75 4.29 4.04 3n2zB1 GLU 381 HB2 -0.30 -0.05 0.04 -0.04 2.09 1.75 3n2zB1 GLU 381 HB3 -0.24 0.12 -0.06 -0.04 1.99 1.78 3n2zB1 GLU 381 HG2 0.00 0.05 0.01 -0.04 2.34 2.36 3n2zB1 GLU 381 HG3 -0.36 -0.04 0.02 -0.04 2.34 1.93 3n2zB1 PRO 382 HA -0.03 0.04 0.10 -0.51 4.44 4.05 3n2zB1 PRO 382 HB2 -0.08 -0.02 -0.02 -0.04 2.28 2.13 3n2zB1 PRO 382 HB3 -0.01 0.04 0.04 -0.04 2.02 2.04 3n2zB1 PRO 382 HG2 -0.02 0.02 0.02 -0.04 2.03 2.01 3n2zB1 PRO 382 HG3 0.02 0.18 -0.16 -0.04 2.03 2.03 3n2zB1 PRO 382 HD2 -0.10 0.08 0.12 -0.04 3.68 3.74 3n2zB1 PRO 382 HD3 -0.01 0.13 0.15 -0.04 3.65 3.87 3n2zB1 HIS 383 H 0.04 0.65 0.26 -0.55 8.41 8.82 3n2zB1 HIS 383 HA 0.01 0.06 0.58 -0.75 4.63 4.53 3n2zB1 HIS 383 HB2 -0.02 -0.10 0.06 -0.04 3.26 3.16 3n2zB1 HIS 383 HB3 0.01 0.06 0.03 -0.04 3.20 3.26 3n2zB1 HIS 383 HD2 -0.01 -0.05 0.07 -0.04 6.97 6.94 3n2zB1 HIS 383 HE1 -0.14 -0.07 -0.11 -0.04 7.75 7.37 3n2zB1 SER 384 H 0.10 0.13 0.11 -0.55 8.46 8.26 3n2zB1 SER 384 HA 0.14 0.12 0.82 -0.75 4.49 4.81 3n2zB1 SER 384 HB2 0.09 0.02 0.07 -0.04 3.95 4.10 3n2zB1 SER 384 HB3 0.06 0.01 0.04 -0.04 3.93 4.00 3n2zB1 TRP 385 H 0.30 0.10 0.13 -0.55 7.97 7.95 3n2zB1 TRP 385 HA 0.03 0.21 0.67 -0.75 4.62 4.77 3n2zB1 TRP 385 HB2 0.03 0.17 -0.04 -0.04 3.23 3.35 3n2zB1 TRP 385 HB3 0.02 -0.07 0.15 -0.04 3.23 3.29 3n2zB1 TRP 385 HD1 0.01 -0.00 -0.02 -0.04 7.22 7.17 3n2zB1 TRP 385 HE1 0.01 0.02 -0.03 -0.04 10.20 10.15 3n2zB1 TRP 385 HE3 0.02 0.22 0.15 -0.04 7.59 7.94 3n2zB1 TRP 385 HZ2 0.00 0.03 -0.11 -0.04 7.44 7.33 3n2zB1 TRP 385 HZ3 0.01 0.07 -0.01 -0.04 7.13 7.17 3n2zB1 TRP 385 HH2 -0.01 0.08 -0.15 -0.04 7.19 7.06 3n2zB1 ASN 386 H -0.35 0.29 0.13 -0.55 8.53 8.06 3n2zB1 ASN 386 HA -0.37 0.15 0.93 -0.75 4.76 4.71 3n2zB1 ASN 386 HB2 -0.12 0.10 -0.08 -0.04 2.88 2.74 3n2zB1 ASN 386 HB3 -0.19 0.04 0.19 -0.04 2.79 2.78 3n2zB1 ASN 386 HD21 -0.07 0.03 0.01 -0.04 7.03 6.96 3n2zB1 ASN 386 HD22 -0.06 0.08 0.01 -0.04 7.74 7.73 3n2zB1 LEU 387 H -0.68 0.25 0.04 -0.55 8.37 7.43 3n2zB1 LEU 387 HA -0.77 0.14 0.43 -0.75 4.35 3.40 3n2zB1 LEU 387 HB2 -0.29 0.05 0.08 -0.04 1.64 1.43 3n2zB1 LEU 387 HB3 -0.20 -0.04 0.13 -0.04 1.64 1.50 3n2zB1 LEU 387 HG -0.06 0.01 -0.16 -0.04 1.64 1.40 3n2zB1 LEU 387 HD13 0.10 0.01 0.01 -0.04 0.93 1.01 3n2zB1 LEU 387 HD23 0.11 0.01 -0.00 -0.04 0.89 0.97 3n2zB1 LYS 388 H -0.20 0.10 -0.01 -0.55 8.42 7.74 3n2zB1 LYS 388 HA -0.09 0.11 0.37 -0.75 4.32 3.95 3n2zB1 LYS 388 HB2 -0.10 -0.01 0.13 -0.04 1.87 1.85 3n2zB1 LYS 388 HB3 -0.09 0.01 0.04 -0.04 1.79 1.71 3n2zB1 LYS 388 HG2 -0.06 0.03 0.06 -0.04 1.46 1.44 3n2zB1 LYS 388 HG3 -0.06 0.03 0.03 -0.04 1.46 1.42 3n2zB1 LYS 388 HD2 -0.06 0.01 -0.05 -0.04 1.69 1.55 3n2zB1 LYS 388 HD3 -0.06 -0.02 -0.14 -0.04 1.68 1.42 3n2zB1 LYS 388 HE2 -0.06 0.01 0.00 -0.04 2.99 2.91 3n2zB1 LYS 388 HE3 -0.05 0.02 -0.01 -0.04 2.99 2.91 3n2zB1 GLU 389 H -0.16 0.04 -0.24 -0.55 8.60 7.69 3n2zB1 GLU 389 HA -0.07 0.06 0.35 -0.75 4.29 3.88 3n2zB1 GLU 389 HB2 -0.09 -0.04 0.09 -0.04 2.09 2.00 3n2zB1 GLU 389 HB3 -0.13 0.10 0.10 -0.04 1.99 2.02 3n2zB1 GLU 389 HG2 -0.05 -0.00 -0.01 -0.04 2.34 2.24 3n2zB1 GLU 389 HG3 -0.04 -0.00 0.02 -0.04 2.34 2.28 3n2zB1 LEU 390 H -0.22 0.42 -0.11 -0.55 8.37 7.91 3n2zB1 LEU 390 HA -0.04 -0.01 0.39 -0.75 4.35 3.94 3n2zB1 LEU 390 HB2 -0.25 0.00 0.16 -0.04 1.64 1.51 3n2zB1 LEU 390 HB3 -0.24 0.12 0.22 -0.04 1.64 1.71 3n2zB1 LEU 390 HG 0.04 -0.03 -0.01 -0.04 1.64 1.61 3n2zB1 LEU 390 HD13 0.18 -0.01 -0.00 -0.04 0.93 1.06 3n2zB1 LEU 390 HD23 0.11 0.02 -0.07 -0.04 0.89 0.91 3n2zB1 SER 391 H -0.09 0.61 -0.06 -0.55 8.46 8.38 3n2zB1 SER 391 HA 0.03 0.08 0.52 -0.75 4.49 4.36 3n2zB1 SER 391 HB2 -0.04 0.03 0.13 -0.04 3.95 4.03 3n2zB1 SER 391 HB3 -0.04 0.07 0.18 -0.04 3.93 4.11 3n2zB1 ASP 392 H -0.02 0.47 -0.03 -0.55 8.40 8.26 3n2zB1 ASP 392 HA 0.04 0.03 0.49 -0.75 4.63 4.43 3n2zB1 ASP 392 HB2 -0.02 0.09 0.15 -0.04 2.71 2.89 3n2zB1 ASP 392 HB3 -0.01 -0.04 0.08 -0.04 2.70 2.69 3n2zB1 ASP 393 H 0.01 0.46 -0.07 -0.55 8.40 8.26 3n2zB1 ASP 393 HA 0.01 0.02 0.50 -0.75 4.63 4.41 3n2zB1 ASP 393 HB2 0.02 0.12 0.08 -0.04 2.71 2.89 3n2zB1 ASP 393 HB3 0.00 -0.05 0.09 -0.04 2.70 2.70 3n2zB1 CYS 394 H 0.07 0.44 -0.14 -0.55 8.50 8.33 3n2zB1 CYS 394 HA 0.18 -0.02 0.48 -0.75 4.58 4.46 3n2zB1 CYS 394 HB2 0.10 0.15 0.34 -0.04 2.97 3.52 3n2zB1 CYS 394 HB3 0.14 0.06 0.08 -0.04 2.97 3.21 3n2zB1 PHE 395 H 0.21 0.45 0.01 -0.55 8.34 8.46 3n2zB1 PHE 395 HA 0.06 -0.14 0.50 -0.75 4.62 4.29 3n2zB1 PHE 395 HB2 0.01 0.11 0.11 -0.04 3.15 3.33 3n2zB1 PHE 395 HB3 -0.00 0.06 0.11 -0.04 3.06 3.19 3n2zB1 PHE 395 HD2 0.00 0.03 -0.25 -0.04 7.28 7.02 3n2zB1 PHE 395 HE2 0.00 -0.00 -0.08 -0.04 7.38 7.26 3n2zB1 PHE 395 HZ 0.00 -0.02 -0.03 -0.04 7.32 7.24 3n2zB1 GLN 396 H 0.12 0.41 -0.24 -0.55 8.47 8.21 3n2zB1 GLN 396 HA 0.04 0.01 0.45 -0.75 4.36 4.11 3n2zB1 GLN 396 HB2 0.04 0.15 0.22 -0.04 2.15 2.52 3n2zB1 GLN 396 HB3 -0.03 0.02 0.07 -0.04 2.02 2.03 3n2zB1 GLN 396 HG2 0.00 -0.06 0.02 -0.04 2.40 2.32 3n2zB1 GLN 396 HG3 -0.02 -0.01 0.03 -0.04 2.39 2.35 3n2zB1 GLN 396 HE21 0.09 -0.03 -0.00 -0.04 6.97 6.98 3n2zB1 GLN 396 HE22 0.02 0.01 0.05 -0.04 7.69 7.73 3n2zB1 GLN 397 H -0.11 0.53 -0.02 -0.55 8.47 8.33 3n2zB1 GLN 397 HA -0.34 0.05 0.55 -0.75 4.36 3.88 3n2zB1 GLN 397 HB2 -0.32 -0.05 0.10 -0.04 2.15 1.83 3n2zB1 GLN 397 HB3 -0.54 0.04 0.12 -0.04 2.02 1.60 3n2zB1 GLN 397 HG2 -2.29 0.03 -0.20 -0.04 2.40 -0.10 3n2zB1 GLN 397 HG3 -0.78 -0.02 0.05 -0.04 2.39 1.60 3n2zB1 GLN 397 HE21 -0.16 -0.05 -0.03 -0.04 6.97 6.69 3n2zB1 GLN 397 HE22 -0.42 0.01 -0.01 -0.04 7.69 7.22 3n2zB1 TRP 398 H 0.00 0.64 0.07 -0.55 7.97 8.14 3n2zB1 TRP 398 HA -0.02 0.25 1.09 -0.75 4.62 5.19 3n2zB1 TRP 398 HB2 0.05 0.04 -0.00 -0.04 3.23 3.28 3n2zB1 TRP 398 HB3 0.15 -0.07 -0.01 -0.04 3.23 3.26 3n2zB1 TRP 398 HD1 0.03 0.06 -0.01 -0.04 7.22 7.25 3n2zB1 TRP 398 HE1 0.06 -0.03 -0.26 -0.04 10.20 9.92 3n2zB1 TRP 398 HE3 0.02 -0.00 -0.06 -0.04 7.59 7.51 3n2zB1 TRP 398 HZ2 0.09 -0.05 0.01 -0.04 7.44 7.45 3n2zB1 TRP 398 HZ3 0.11 0.10 -0.03 -0.04 7.13 7.27 3n2zB1 TRP 398 HH2 0.10 -0.10 -0.02 -0.04 7.19 7.12 3n2zB1 GLY 399 H -0.14 0.27 0.15 -0.55 8.43 8.16 3n2zB1 GLY 399 HA2 -1.12 0.13 0.41 -0.51 4.01 2.92 3n2zB1 GLY 399 HA3 -0.35 -0.00 0.60 -0.51 4.01 3.75 3n2zB1 VAL 400 H -0.01 0.23 -0.02 -0.55 8.24 7.89 3n2zB1 VAL 400 HA 0.05 0.11 0.69 -0.75 4.13 4.22 3n2zB1 VAL 400 HB -0.02 0.00 -0.04 -0.04 2.12 2.02 3n2zB1 VAL 400 HG13 0.11 0.02 -0.27 -0.04 0.97 0.79 3n2zB1 VAL 400 HG23 0.04 0.00 -0.29 -0.04 0.95 0.66 3n2zB1 ARG 401 H 0.05 0.17 0.11 -0.55 8.46 8.25 3n2zB1 ARG 401 HA 0.10 0.26 1.06 -0.75 4.34 5.01 3n2zB1 ARG 401 HB2 0.08 -0.07 0.06 -0.04 1.90 1.93 3n2zB1 ARG 401 HB3 0.04 0.07 0.03 -0.04 1.80 1.90 3n2zB1 ARG 401 HG2 0.12 0.10 0.04 -0.04 1.67 1.89 3n2zB1 ARG 401 HG3 0.38 -0.04 -0.40 -0.04 1.67 1.57 3n2zB1 ARG 401 HD2 0.01 -0.02 -0.06 -0.04 3.22 3.10 3n2zB1 ARG 401 HD3 -0.03 -0.03 -0.04 -0.04 3.22 3.08 3n2zB1 PRO 402 HA -0.02 0.19 0.53 -0.51 4.44 4.63 3n2zB1 PRO 402 HB2 0.08 -0.11 -0.15 -0.04 2.28 2.06 3n2zB1 PRO 402 HB3 0.05 0.11 -0.08 -0.04 2.02 2.06 3n2zB1 PRO 402 HG2 0.03 -0.10 0.10 -0.04 2.03 2.02 3n2zB1 PRO 402 HG3 0.04 -0.01 0.02 -0.04 2.03 2.04 3n2zB1 PRO 402 HD2 0.05 -0.01 0.36 -0.04 3.68 4.04 3n2zB1 PRO 402 HD3 0.05 0.24 0.25 -0.04 3.65 4.14 3n2zB1 ARG 403 H 0.02 0.69 0.19 -0.55 8.46 8.81 3n2zB1 ARG 403 HA 0.03 0.12 0.79 -0.75 4.34 4.53 3n2zB1 ARG 403 HB2 -0.03 0.07 0.23 -0.04 1.90 2.13 3n2zB1 ARG 403 HB3 0.06 -0.20 0.22 -0.04 1.80 1.84 3n2zB1 ARG 403 HG2 -0.05 -0.03 0.08 -0.04 1.67 1.63 3n2zB1 ARG 403 HG3 -0.06 0.19 -0.13 -0.04 1.67 1.63 3n2zB1 ARG 403 HD2 -0.32 -0.04 0.04 -0.04 3.22 2.85 3n2zB1 ARG 403 HD3 -0.26 -0.04 0.03 -0.04 3.22 2.91 3n2zB1 PRO 404 HA 0.17 0.18 0.56 -0.51 4.44 4.85 3n2zB1 PRO 404 HB2 0.18 -0.02 0.06 -0.04 2.28 2.46 3n2zB1 PRO 404 HB3 0.22 0.05 0.08 -0.04 2.02 2.33 3n2zB1 PRO 404 HG2 0.10 -0.01 0.02 -0.04 2.03 2.10 3n2zB1 PRO 404 HG3 0.11 0.02 0.02 -0.04 2.03 2.14 3n2zB1 PRO 404 HD2 0.07 0.12 0.17 -0.04 3.68 4.00 3n2zB1 PRO 404 HD3 0.09 0.21 -0.20 -0.04 3.65 3.71 3n2zB1 SER 405 H 0.12 0.07 -0.36 -0.55 8.46 7.75 3n2zB1 SER 405 HA 0.07 0.19 0.85 -0.75 4.49 4.84 3n2zB1 SER 405 HB2 0.05 0.03 0.07 -0.04 3.95 4.06 3n2zB1 SER 405 HB3 0.08 -0.01 -0.00 -0.04 3.93 3.96 3n2zB1 TRP 406 H 0.23 0.29 -0.08 -0.55 7.97 7.87 3n2zB1 TRP 406 HA -0.10 0.07 0.43 -0.75 4.62 4.26 3n2zB1 TRP 406 HB2 -0.08 0.01 0.17 -0.04 3.23 3.29 3n2zB1 TRP 406 HB3 -0.09 0.15 0.24 -0.04 3.23 3.50 3n2zB1 TRP 406 HD1 -0.12 -0.02 -0.00 -0.04 7.22 7.04 3n2zB1 TRP 406 HE1 -0.19 -0.06 -0.02 -0.04 10.20 9.89 3n2zB1 TRP 406 HE3 -0.10 -0.02 0.03 -0.04 7.59 7.46 3n2zB1 TRP 406 HZ2 -0.23 0.00 -0.02 -0.04 7.44 7.15 3n2zB1 TRP 406 HZ3 -0.11 0.04 -0.03 -0.04 7.13 7.00 3n2zB1 TRP 406 HH2 -0.15 0.06 -0.03 -0.04 7.19 7.03 3n2zB1 ILE 407 H -0.12 0.30 -0.01 -0.55 8.25 7.87 3n2zB1 ILE 407 HA -0.62 -0.00 0.37 -0.75 4.18 3.18 3n2zB1 ILE 407 HB -0.72 0.06 0.02 -0.04 1.89 1.21 3n2zB1 ILE 407 HG12 -0.05 0.03 0.04 -0.04 1.49 1.47 3n2zB1 ILE 407 HG13 -0.10 0.07 -0.14 -0.04 1.21 0.99 3n2zB1 ILE 407 HG23 -0.68 0.02 -0.15 -0.04 0.93 0.07 3n2zB1 ILE 407 HD13 -0.11 -0.03 -0.05 -0.04 0.88 0.66 3n2zB1 THR 408 H -0.25 0.15 -0.51 -0.55 8.28 7.12 3n2zB1 THR 408 HA -0.12 -0.01 0.36 -0.75 4.39 3.87 3n2zB1 THR 408 HB -0.08 0.05 0.02 -0.04 4.32 4.27 3n2zB1 THR 408 HG23 -0.04 0.01 -0.15 -0.04 1.22 1.00 3n2zB1 THR 409 H -0.31 0.38 -0.06 -0.55 8.28 7.74 3n2zB1 THR 409 HA -0.18 0.07 0.53 -0.75 4.39 4.06 3n2zB1 THR 409 HB -0.36 0.05 0.15 -0.04 4.32 4.11 3n2zB1 THR 409 HG23 -0.05 -0.01 -0.02 -0.04 1.22 1.10 3n2zB1 MET 410 H -1.01 0.41 -0.03 -0.55 8.47 7.30 3n2zB1 MET 410 HA -0.79 0.10 0.48 -0.75 4.52 3.56 3n2zB1 MET 410 HB2 -2.10 -0.04 0.04 -0.04 2.15 0.00 3n2zB1 MET 410 HB3 -1.55 -0.06 0.12 -0.04 2.03 0.49 3n2zB1 MET 410 HG2 -1.34 -0.13 -0.05 -0.04 2.63 1.07 3n2zB1 MET 410 HG3 -1.88 0.09 -0.23 -0.04 2.56 0.50 3n2zB1 MET 410 HE3 -0.23 -0.01 -0.05 -0.04 2.10 1.78 3n2zB1 TYR 411 H -0.69 0.45 0.09 -0.55 8.29 7.59 3n2zB1 TYR 411 HA -0.25 0.20 0.62 -0.75 4.56 4.38 3n2zB1 TYR 411 HB2 -0.52 0.04 0.10 -0.04 3.06 2.64 3n2zB1 TYR 411 HB3 -0.36 0.01 0.13 -0.04 2.98 2.72 3n2zB1 TYR 411 HD2 -0.81 0.08 0.01 -0.04 7.15 6.39 3n2zB1 TYR 411 HE2 -0.53 -0.03 -0.07 -0.04 6.85 6.18 3n2zB1 GLY 412 H -0.15 0.19 -0.51 -0.55 8.43 7.40 3n2zB1 GLY 412 HA2 -0.02 0.06 0.27 -0.51 4.01 3.80 3n2zB1 GLY 412 HA3 0.09 0.18 0.35 -0.51 4.01 4.12 3n2zB1 GLY 413 H 0.13 0.11 -0.33 -0.55 8.43 7.80 3n2zB1 GLY 413 HA2 0.22 0.05 0.24 -0.51 4.01 4.02 3n2zB1 GLY 413 HA3 0.03 -0.04 0.48 -0.51 4.01 3.96 3n2zB1 LYS 414 H -0.16 0.10 0.21 -0.55 8.42 8.02 3n2zB1 LYS 414 HA -0.33 0.14 0.50 -0.75 4.32 3.88 3n2zB1 LYS 414 HB2 -0.36 -0.02 0.15 -0.04 1.87 1.60 3n2zB1 LYS 414 HB3 -0.45 -0.00 0.06 -0.04 1.79 1.35 3n2zB1 LYS 414 HG2 -2.80 0.03 -0.01 -0.04 1.46 -1.36 3n2zB1 LYS 414 HG3 -1.08 -0.04 0.00 -0.04 1.46 0.31 3n2zB1 LYS 414 HD2 -0.45 -0.01 0.06 -0.04 1.69 1.25 3n2zB1 LYS 414 HD3 -0.68 -0.03 0.03 -0.04 1.68 0.96 3n2zB1 LYS 414 HE2 -1.14 -0.03 -0.03 -0.04 2.99 1.74 3n2zB1 LYS 414 HE3 -0.48 0.05 0.02 -0.04 2.99 2.55 3n2zB1 ASN 415 H 0.01 0.29 -0.10 -0.55 8.53 8.18 3n2zB1 ASN 415 HA 0.04 -0.02 0.49 -0.75 4.76 4.51 3n2zB1 ASN 415 HB2 0.02 0.22 0.25 -0.04 2.88 3.33 3n2zB1 ASN 415 HB3 0.01 -0.05 0.13 -0.04 2.79 2.85 3n2zB1 ASN 415 HD21 -0.03 -0.02 0.01 -0.04 7.03 6.95 3n2zB1 ASN 415 HD22 -0.01 -0.00 0.03 -0.04 7.74 7.71 3n2zB1 ILE 416 H 0.18 0.32 0.18 -0.55 8.25 8.38 3n2zB1 ILE 416 HA 0.25 0.17 0.71 -0.75 4.18 4.56 3n2zB1 ILE 416 HB 0.43 -0.05 0.09 -0.04 1.89 2.32 3n2zB1 ILE 416 HG12 0.47 0.13 -0.23 -0.04 1.49 1.81 3n2zB1 ILE 416 HG13 0.33 -0.04 -0.13 -0.04 1.21 1.32 3n2zB1 ILE 416 HG23 0.32 0.01 -0.32 -0.04 0.93 0.90 3n2zB1 ILE 416 HD13 0.25 -0.02 -0.09 -0.04 0.88 0.98 3n2zB1 SER 417 H 0.09 0.09 0.06 -0.55 8.46 8.16 3n2zB1 SER 417 HA 0.11 0.07 0.35 -0.75 4.49 4.26 3n2zB1 SER 417 HB2 0.03 0.04 -0.03 -0.04 3.95 3.95 3n2zB1 SER 417 HB3 0.07 0.06 0.11 -0.04 3.93 4.12 3n2zB1 SER 418 H -0.07 0.03 -0.28 -0.55 8.46 7.59 3n2zB1 SER 418 HA -0.05 0.06 0.43 -0.75 4.49 4.17 3n2zB1 SER 418 HB2 -0.13 0.02 0.05 -0.04 3.95 3.85 3n2zB1 SER 418 HB3 -0.09 -0.07 0.04 -0.04 3.93 3.76 3n2zB1 HIS 419 H -0.10 0.22 -0.31 -0.55 8.41 7.67 3n2zB1 HIS 419 HA -0.00 0.10 0.44 -0.75 4.63 4.41 3n2zB1 HIS 419 HB2 0.06 0.02 -0.00 -0.04 3.26 3.30 3n2zB1 HIS 419 HB3 -0.00 0.03 0.04 -0.04 3.20 3.23 3n2zB1 HIS 419 HD2 0.11 -0.00 0.10 -0.04 6.97 7.13 3n2zB1 HIS 419 HE1 0.02 0.13 0.03 -0.04 7.75 7.89 3n2zB1 THR 420 H 0.04 0.32 0.14 -0.55 8.28 8.23 3n2zB1 THR 420 HA 0.03 -0.00 0.63 -0.75 4.39 4.29 3n2zB1 THR 420 HB -0.02 -0.08 0.07 -0.04 4.32 4.25 3n2zB1 THR 420 HG23 0.01 0.02 -0.17 -0.04 1.22 1.04 3n2zB1 ASN 421 H -0.03 0.03 0.09 -0.55 8.53 8.08 3n2zB1 ASN 421 HA -0.07 0.06 0.43 -0.75 4.76 4.44 3n2zB1 ASN 421 HB2 -0.77 0.25 0.26 -0.04 2.88 2.58 3n2zB1 ASN 421 HB3 -2.34 -0.10 0.22 -0.04 2.79 0.53 3n2zB1 ASN 421 HD21 -0.09 -0.07 0.03 -0.04 7.03 6.86 3n2zB1 ASN 421 HD22 -0.43 0.54 0.15 -0.04 7.74 7.96 3n2zB1 ILE 422 H -0.08 0.46 0.15 -0.55 8.25 8.23 3n2zB1 ILE 422 HA -0.36 0.22 0.89 -0.75 4.18 4.17 3n2zB1 ILE 422 HB -0.35 -0.09 -0.01 -0.04 1.89 1.40 3n2zB1 ILE 422 HG12 -0.33 0.05 -0.06 -0.04 1.49 1.11 3n2zB1 ILE 422 HG13 -0.22 0.10 -0.58 -0.04 1.21 0.48 3n2zB1 ILE 422 HG23 -0.92 -0.03 -0.16 -0.04 0.93 -0.22 3n2zB1 ILE 422 HD13 -0.10 -0.02 -0.10 -0.04 0.88 0.61 3n2zB1 VAL 423 H -0.08 0.61 0.31 -0.55 8.24 8.53 3n2zB1 VAL 423 HA -0.12 0.30 1.07 -0.75 4.13 4.62 3n2zB1 VAL 423 HB -0.22 0.06 -0.03 -0.04 2.12 1.88 3n2zB1 VAL 423 HG13 0.13 -0.01 0.05 -0.04 0.97 1.10 3n2zB1 VAL 423 HG23 -0.10 -0.03 -0.27 -0.04 0.95 0.51 3n2zB1 PHE 424 H 0.06 0.87 0.25 -0.55 8.34 8.97 3n2zB1 PHE 424 HA -0.12 0.20 0.91 -0.75 4.62 4.85 3n2zB1 PHE 424 HB2 -0.12 0.00 0.14 -0.04 3.15 3.14 3n2zB1 PHE 424 HB3 -0.16 -0.03 0.07 -0.04 3.06 2.90 3n2zB1 PHE 424 HD2 -0.17 0.04 -0.09 -0.04 7.28 7.02 3n2zB1 PHE 424 HE2 -0.18 -0.01 -0.09 -0.04 7.38 7.06 3n2zB1 PHE 424 HZ -0.15 0.07 -0.10 -0.04 7.32 7.10 3n2zB1 SER 425 H -0.04 0.24 0.09 -0.55 8.46 8.21 3n2zB1 SER 425 HA 0.00 0.30 1.00 -0.75 4.49 5.03 3n2zB1 SER 425 HB2 -0.05 -0.00 0.02 -0.04 3.95 3.87 3n2zB1 SER 425 HB3 -0.08 0.06 -0.05 -0.04 3.93 3.82 3n2zB1 ASN 426 H 0.01 0.76 0.40 -0.55 8.53 9.16 3n2zB1 ASN 426 HA 0.03 -0.08 0.81 -0.75 4.76 4.77 3n2zB1 ASN 426 HB2 0.03 0.10 -0.06 -0.04 2.88 2.91 3n2zB1 ASN 426 HB3 0.05 0.10 -0.07 -0.04 2.79 2.83 3n2zB1 ASN 426 HD21 -0.04 -0.20 -0.14 -0.04 7.03 6.60 3n2zB1 ASN 426 HD22 -0.01 0.41 -0.24 -0.04 7.74 7.86 3n2zB1 GLY 427 H 0.06 0.07 0.22 -0.55 8.43 8.23 3n2zB1 GLY 427 HA2 0.05 0.03 0.79 -0.51 4.01 4.36 3n2zB1 GLY 427 HA3 0.06 0.27 0.37 -0.51 4.01 4.20 3n2zB1 GLU 428 H 0.06 0.32 0.34 -0.55 8.60 8.78 3n2zB1 GLU 428 HA 0.03 0.17 0.52 -0.75 4.29 4.26 3n2zB1 GLU 428 HB2 0.04 -0.15 0.20 -0.04 2.09 2.14 3n2zB1 GLU 428 HB3 0.03 0.05 0.04 -0.04 1.99 2.07 3n2zB1 GLU 428 HG2 0.02 0.08 0.03 -0.04 2.34 2.43 3n2zB1 GLU 428 HG3 0.03 -0.00 -0.11 -0.04 2.34 2.22 3n2zB1 LEU 429 H 0.06 0.44 0.03 -0.55 8.37 8.35 3n2zB1 LEU 429 HA 0.01 0.14 0.56 -0.75 4.35 4.31 3n2zB1 LEU 429 HB2 0.08 -0.02 -0.15 -0.04 1.64 1.50 3n2zB1 LEU 429 HB3 0.04 0.06 0.03 -0.04 1.64 1.73 3n2zB1 LEU 429 HG 0.12 -0.20 -0.20 -0.04 1.64 1.32 3n2zB1 LEU 429 HD13 0.30 0.02 -0.16 -0.04 0.93 1.04 3n2zB1 LEU 429 HD23 0.03 0.01 -0.12 -0.04 0.89 0.77 3n2zB1 ASP 430 H 0.05 0.11 -0.18 -0.55 8.40 7.84 3n2zB1 ASP 430 HA -0.00 0.16 0.32 -0.75 4.63 4.35 3n2zB1 ASP 430 HB2 0.12 0.24 -0.19 -0.04 2.71 2.84 3n2zB1 ASP 430 HB3 0.12 0.03 0.10 -0.04 2.70 2.90 3n2zB1 PRO 431 HA -0.38 0.12 0.43 -0.51 4.44 4.09 3n2zB1 PRO 431 HB2 -2.99 -0.05 0.02 -0.04 2.28 -0.78 3n2zB1 PRO 431 HB3 -0.91 0.10 0.14 -0.04 2.02 1.31 3n2zB1 PRO 431 HG2 -1.02 -0.05 0.05 -0.04 2.03 0.96 3n2zB1 PRO 431 HG3 -0.67 0.12 0.04 -0.04 2.03 1.48 3n2zB1 PRO 431 HD2 -0.20 -0.01 0.08 -0.04 3.68 3.51 3n2zB1 PRO 431 HD3 -0.23 0.33 0.07 -0.04 3.65 3.77 3n2zB1 TRP 432 H -0.08 0.11 -0.30 -0.55 7.97 7.15 3n2zB1 TRP 432 HA 0.22 0.08 0.33 -0.75 4.62 4.50 3n2zB1 TRP 432 HB2 0.15 -0.04 0.00 -0.04 3.23 3.30 3n2zB1 TRP 432 HB3 0.15 0.04 -0.05 -0.04 3.23 3.33 3n2zB1 TRP 432 HD1 -0.53 -0.01 0.02 -0.04 7.22 6.65 3n2zB1 TRP 432 HE1 -0.12 0.03 -0.01 -0.04 10.20 10.05 3n2zB1 TRP 432 HE3 0.27 -0.05 0.02 -0.04 7.59 7.78 3n2zB1 TRP 432 HZ2 0.05 0.02 -0.03 -0.04 7.44 7.44 3n2zB1 TRP 432 HZ3 0.28 0.06 -0.03 -0.04 7.13 7.40 3n2zB1 TRP 432 HH2 0.29 0.05 -0.03 -0.04 7.19 7.46 3n2zB1 SER 433 H 0.14 0.47 -0.47 -0.55 8.46 8.06 3n2zB1 SER 433 HA 0.14 -0.04 0.26 -0.75 4.49 4.09 3n2zB1 SER 433 HB2 0.07 -0.03 -0.05 -0.04 3.95 3.90 3n2zB1 SER 433 HB3 0.09 -0.08 0.06 -0.04 3.93 3.96 3n2zB1 GLY 434 H 0.12 0.38 -0.55 -0.55 8.43 7.84 3n2zB1 GLY 434 HA2 0.10 0.07 0.31 -0.51 4.01 3.98 3n2zB1 GLY 434 HA3 0.12 -0.01 0.15 -0.51 4.01 3.76 3n2zB1 GLY 435 H 0.27 0.32 -0.32 -0.55 8.43 8.15 3n2zB1 GLY 435 HA2 0.23 0.21 0.43 -0.51 4.01 4.37 3n2zB1 GLY 435 HA3 0.25 -0.06 0.15 -0.51 4.01 3.84 3n2zB1 GLY 436 H 0.14 0.28 -0.55 -0.55 8.43 7.75 3n2zB1 GLY 436 HA2 -0.17 0.06 0.70 -0.51 4.01 4.09 3n2zB1 GLY 436 HA3 -0.03 -0.01 0.12 -0.51 4.01 3.58 3n2zB1 VAL 437 H -0.47 0.14 0.04 -0.55 8.24 7.39 3n2zB1 VAL 437 HA -0.24 0.14 0.77 -0.75 4.13 4.04 3n2zB1 VAL 437 HB -0.94 0.08 0.02 -0.04 2.12 1.23 3n2zB1 VAL 437 HG13 -1.99 0.00 -0.05 -0.04 0.97 -1.12 3n2zB1 VAL 437 HG23 -0.33 0.01 -0.21 -0.04 0.95 0.38 3n2zB1 THR 438 H 0.07 0.16 0.11 -0.55 8.28 8.08 3n2zB1 THR 438 HA 0.02 0.15 0.77 -0.75 4.39 4.58 3n2zB1 THR 438 HB 0.05 -0.04 0.03 -0.04 4.32 4.32 3n2zB1 THR 438 HG23 0.04 0.00 -0.30 -0.04 1.22 0.92 3n2zB1 LYS 439 H 0.08 0.15 0.07 -0.55 8.42 8.18 3n2zB1 LYS 439 HA 0.06 0.13 0.78 -0.75 4.32 4.54 3n2zB1 LYS 439 HB2 0.07 -0.02 -0.11 -0.04 1.87 1.77 3n2zB1 LYS 439 HB3 0.09 0.03 0.02 -0.04 1.79 1.89 3n2zB1 LYS 439 HG2 0.05 -0.01 0.00 -0.04 1.46 1.47 3n2zB1 LYS 439 HG3 0.06 0.11 0.02 -0.04 1.46 1.62 3n2zB1 LYS 439 HD2 0.05 0.03 0.07 -0.04 1.69 1.79 3n2zB1 LYS 439 HD3 0.04 -0.01 0.04 -0.04 1.68 1.71 3n2zB1 LYS 439 HE2 0.05 -0.14 0.18 -0.04 2.99 3.05 3n2zB1 LYS 439 HE3 0.04 0.01 0.08 -0.04 2.99 3.08 3n2zB1 ASP 440 H 0.07 0.11 0.13 -0.55 8.40 8.16 3n2zB1 ASP 440 HA 0.09 -0.04 0.51 -0.75 4.63 4.44 3n2zB1 ASP 440 HB2 0.07 -0.05 0.10 -0.04 2.71 2.80 3n2zB1 ASP 440 HB3 0.08 0.27 0.03 -0.04 2.70 3.04 3n2zB1 ILE 441 H 0.13 0.43 0.33 -0.55 8.25 8.58 3n2zB1 ILE 441 HA 0.12 0.10 0.73 -0.75 4.18 4.39 3n2zB1 ILE 441 HB 0.16 -0.01 0.15 -0.04 1.89 2.16 3n2zB1 ILE 441 HG12 0.32 0.01 0.01 -0.04 1.49 1.79 3n2zB1 ILE 441 HG13 0.23 0.06 -0.04 -0.04 1.21 1.42 3n2zB1 ILE 441 HG23 0.15 -0.01 -0.02 -0.04 0.93 1.01 3n2zB1 ILE 441 HD13 0.05 -0.01 -0.06 -0.04 0.88 0.82 3n2zB1 THR 442 H 0.11 0.41 0.27 -0.55 8.28 8.53 3n2zB1 THR 442 HA 0.07 0.19 0.62 -0.75 4.39 4.52 3n2zB1 THR 442 HB 0.07 -0.08 0.24 -0.04 4.32 4.51 3n2zB1 THR 442 HG23 0.07 0.08 -0.07 -0.04 1.22 1.26 3n2zB1 ASP 443 H 0.08 0.21 0.16 -0.55 8.40 8.30 3n2zB1 ASP 443 HA 0.09 0.11 0.44 -0.75 4.63 4.52 3n2zB1 ASP 443 HB2 0.09 0.07 -0.06 -0.04 2.71 2.76 3n2zB1 ASP 443 HB3 0.07 0.02 0.10 -0.04 2.70 2.86 3n2zB1 THR 444 H 0.10 -0.05 -0.19 -0.55 8.28 7.59 3n2zB1 THR 444 HA 0.21 0.21 0.74 -0.75 4.39 4.79 3n2zB1 THR 444 HB 0.13 0.08 -0.02 -0.04 4.32 4.47 3n2zB1 THR 444 HG23 0.07 0.04 0.08 -0.04 1.22 1.37 3n2zB1 LEU 445 H 0.11 -0.04 -0.16 -0.55 8.37 7.73 3n2zB1 LEU 445 HA 0.10 0.26 0.77 -0.75 4.35 4.72 3n2zB1 LEU 445 HB2 0.15 -0.18 0.20 -0.04 1.64 1.77 3n2zB1 LEU 445 HB3 0.25 0.03 0.05 -0.04 1.64 1.93 3n2zB1 LEU 445 HG 0.11 0.02 -0.21 -0.04 1.64 1.52 3n2zB1 LEU 445 HD13 0.19 0.00 -0.09 -0.04 0.93 0.99 3n2zB1 LEU 445 HD23 0.12 -0.02 -0.30 -0.04 0.89 0.66 3n2zB1 VAL 446 H 0.05 0.62 0.15 -0.55 8.24 8.52 3n2zB1 VAL 446 HA 0.09 0.09 1.06 -0.75 4.13 4.62 3n2zB1 VAL 446 HB 0.02 0.03 -0.04 -0.04 2.12 2.09 3n2zB1 VAL 446 HG13 0.10 0.00 -0.36 -0.04 0.97 0.67 3n2zB1 VAL 446 HG23 -0.29 0.01 -0.13 -0.04 0.95 0.50 3n2zB1 ALA 447 H 0.07 0.12 0.08 -0.55 8.40 8.12 3n2zB1 ALA 447 HA 0.10 0.31 0.71 -0.75 4.34 4.70 3n2zB1 ALA 447 HB3 0.04 0.00 -0.46 -0.04 1.41 0.95 3n2zB1 VAL 448 H 0.04 0.64 0.24 -0.55 8.24 8.61 3n2zB1 VAL 448 HA 0.02 0.13 0.80 -0.75 4.13 4.32 3n2zB1 VAL 448 HB -0.01 -0.08 -0.04 -0.04 2.12 1.94 3n2zB1 VAL 448 HG13 -0.00 -0.01 -0.12 -0.04 0.97 0.80 3n2zB1 VAL 448 HG23 -0.01 0.01 -0.37 -0.04 0.95 0.55 3n2zB1 THR 449 H 0.03 0.18 0.12 -0.55 8.28 8.06 3n2zB1 THR 449 HA 0.03 0.37 1.12 -0.75 4.39 5.15 3n2zB1 THR 449 HB 0.03 -0.08 -0.05 -0.04 4.32 4.17 3n2zB1 THR 449 HG23 0.03 0.03 -0.07 -0.04 1.22 1.17 3n2zB1 ILE 450 H 0.03 0.54 0.31 -0.55 8.25 8.58 3n2zB1 ILE 450 HA 0.03 0.20 0.76 -0.75 4.18 4.42 3n2zB1 ILE 450 HB 0.03 -0.11 0.15 -0.04 1.89 1.93 3n2zB1 ILE 450 HG12 -0.01 -0.04 -0.11 -0.04 1.49 1.29 3n2zB1 ILE 450 HG13 0.01 0.17 -0.38 -0.04 1.21 0.97 3n2zB1 ILE 450 HG23 0.04 -0.03 -0.25 -0.04 0.93 0.64 3n2zB1 ILE 450 HD13 -0.01 0.03 -0.15 -0.04 0.88 0.70 3n2zB1 SER 451 H 0.04 0.24 0.04 -0.55 8.46 8.24 3n2zB1 SER 451 HA 0.04 0.02 0.53 -0.75 4.49 4.32 3n2zB1 SER 451 HB2 0.02 0.07 0.08 -0.04 3.95 4.08 3n2zB1 SER 451 HB3 0.02 0.07 0.12 -0.04 3.93 4.10 3n2zB1 GLU 452 H 0.07 0.15 0.23 -0.55 8.60 8.51 3n2zB1 GLU 452 HA 0.20 0.08 0.31 -0.75 4.29 4.13 3n2zB1 GLU 452 HB2 0.22 0.13 0.27 -0.04 2.09 2.66 3n2zB1 GLU 452 HB3 0.64 0.04 0.22 -0.04 1.99 2.85 3n2zB1 GLU 452 HG2 -0.05 0.07 0.01 -0.04 2.34 2.32 3n2zB1 GLU 452 HG3 0.04 -0.13 -0.28 -0.04 2.34 1.92 3n2zB1 GLY 453 H 0.10 0.24 -0.05 -0.55 8.43 8.17 3n2zB1 GLY 453 HA2 0.09 0.14 0.78 -0.51 4.01 4.51 3n2zB1 GLY 453 HA3 0.07 -0.01 0.35 -0.51 4.01 3.91 3n2zB1 ALA 454 H 0.19 0.20 0.05 -0.55 8.40 8.30 3n2zB1 ALA 454 HA 0.09 0.06 0.59 -0.75 4.34 4.32 3n2zB1 ALA 454 HB3 0.08 0.12 -0.04 -0.04 1.41 1.54 3n2zB1 HIS 455 H 0.08 0.74 0.23 -0.55 8.41 8.91 3n2zB1 HIS 455 HA -0.00 -0.06 0.71 -0.75 4.63 4.52 3n2zB1 HIS 455 HB2 0.00 -0.06 0.19 -0.04 3.26 3.36 3n2zB1 HIS 455 HB3 -0.16 0.16 0.21 -0.04 3.20 3.36 3n2zB1 HIS 455 HD2 -0.35 0.04 -0.06 -0.04 6.97 6.55 3n2zB1 HIS 455 HE1 -0.16 0.15 0.12 -0.04 7.75 7.82 3n2zB1 HIS 456 H -0.14 0.12 0.19 -0.55 8.41 8.04 3n2zB1 HIS 456 HA -0.12 -0.06 0.26 -0.75 4.63 3.95 3n2zB1 HIS 456 HB2 -0.17 -0.04 0.01 -0.04 3.26 3.02 3n2zB1 HIS 456 HB3 -0.28 0.03 -0.17 -0.04 3.20 2.73 3n2zB1 HIS 456 HD2 -0.34 -0.05 0.00 -0.04 6.97 6.53 3n2zB1 HIS 456 HE1 -0.01 0.05 -0.09 -0.04 7.75 7.66 3n2zB1 LEU 457 H 0.04 0.11 -0.26 -0.55 8.37 7.71 3n2zB1 LEU 457 HA -0.22 0.18 0.31 -0.75 4.35 3.87 3n2zB1 LEU 457 HB2 -0.01 -0.09 0.02 -0.04 1.64 1.52 3n2zB1 LEU 457 HB3 -0.05 0.00 -0.08 -0.04 1.64 1.47 3n2zB1 LEU 457 HG -0.31 -0.00 0.05 -0.04 1.64 1.34 3n2zB1 LEU 457 HD13 -0.05 0.01 -0.01 -0.04 0.93 0.83 3n2zB1 LEU 457 HD23 -0.44 0.02 0.01 -0.04 0.89 0.44 3n2zB1 ASP 458 H -0.05 -0.00 -0.23 -0.55 8.40 7.57 3n2zB1 ASP 458 HA -0.08 0.08 0.24 -0.75 4.63 4.11 3n2zB1 ASP 458 HB2 -0.31 0.09 -0.08 -0.04 2.71 2.37 3n2zB1 ASP 458 HB3 -0.11 -0.00 -0.02 -0.04 2.70 2.52 3n2zB1 LEU 459 H -0.09 0.25 -0.56 -0.55 8.37 7.42 3n2zB1 LEU 459 HA -0.12 0.10 0.53 -0.75 4.35 4.11 3n2zB1 LEU 459 HB2 -0.21 0.16 -0.01 -0.04 1.64 1.54 3n2zB1 LEU 459 HB3 -0.07 -0.05 0.08 -0.04 1.64 1.55 3n2zB1 LEU 459 HG -0.25 -0.11 -0.11 -0.04 1.64 1.12 3n2zB1 LEU 459 HD13 -0.34 0.02 -0.18 -0.04 0.93 0.39 3n2zB1 LEU 459 HD23 -0.23 0.02 -0.16 -0.04 0.89 0.48 3n2zB1 ARG 460 H -0.00 0.57 -0.26 -0.55 8.46 8.22 3n2zB1 ARG 460 HA 0.07 0.15 0.78 -0.75 4.34 4.58 3n2zB1 ARG 460 HB2 0.05 0.03 0.00 -0.04 1.90 1.94 3n2zB1 ARG 460 HB3 0.13 -0.01 0.14 -0.04 1.80 2.01 3n2zB1 ARG 460 HG2 -0.01 -0.00 0.09 -0.04 1.67 1.71 3n2zB1 ARG 460 HG3 -0.21 -0.09 0.07 -0.04 1.67 1.40 3n2zB1 ARG 460 HD2 0.04 -0.03 -0.00 -0.04 3.22 3.19 3n2zB1 ARG 460 HD3 0.39 -0.01 0.05 -0.04 3.22 3.61 3n2zB1 THR 461 H 0.06 0.15 0.17 -0.55 8.28 8.12 3n2zB1 THR 461 HA 0.05 -0.01 0.33 -0.75 4.39 4.00 3n2zB1 THR 461 HB -0.04 0.04 0.04 -0.04 4.32 4.33 3n2zB1 THR 461 HG23 -0.04 0.04 0.01 -0.04 1.22 1.19 3n2zB1 LYS 462 H -0.00 0.08 0.08 -0.55 8.42 8.03 3n2zB1 LYS 462 HA -0.04 -0.01 0.34 -0.75 4.32 3.86 3n2zB1 LYS 462 HB2 -0.04 -0.05 -0.01 -0.04 1.87 1.73 3n2zB1 LYS 462 HB3 -0.00 0.03 0.07 -0.04 1.79 1.85 3n2zB1 LYS 462 HG2 -0.02 -0.04 0.11 -0.04 1.46 1.48 3n2zB1 LYS 462 HG3 -0.04 0.03 -0.02 -0.04 1.46 1.39 3n2zB1 LYS 462 HD2 -0.02 -0.01 -0.03 -0.04 1.69 1.59 3n2zB1 LYS 462 HD3 -0.01 0.01 0.00 -0.04 1.68 1.64 3n2zB1 LYS 462 HE2 -0.03 0.04 0.01 -0.04 2.99 2.97 3n2zB1 LYS 462 HE3 -0.02 0.00 0.02 -0.04 2.99 2.95 3n2zB1 ASN 463 H -0.14 -0.07 0.14 -0.55 8.53 7.92 3n2zB1 ASN 463 HA -0.26 0.37 1.11 -0.75 4.76 5.22 3n2zB1 ASN 463 HB2 -1.02 0.17 -0.05 -0.04 2.88 1.94 3n2zB1 ASN 463 HB3 -0.49 -0.17 0.06 -0.04 2.79 2.14 3n2zB1 ASN 463 HD21 -0.36 0.01 -0.00 -0.04 7.03 6.64 3n2zB1 ASN 463 HD22 -0.70 0.09 -0.00 -0.04 7.74 7.08 3n2zB1 ALA 464 H -0.09 -0.05 0.07 -0.55 8.40 7.79 3n2zB1 ALA 464 HA -0.04 0.06 0.33 -0.75 4.34 3.94 3n2zB1 ALA 464 HB3 -0.05 0.05 0.19 -0.04 1.41 1.55 3n2zB1 LEU 465 H -0.09 0.15 -0.21 -0.55 8.37 7.67 3n2zB1 LEU 465 HA 0.04 0.19 0.55 -0.75 4.35 4.38 3n2zB1 LEU 465 HB2 0.07 -0.04 -0.02 -0.04 1.64 1.60 3n2zB1 LEU 465 HB3 0.09 0.14 0.11 -0.04 1.64 1.94 3n2zB1 LEU 465 HG 0.01 -0.05 -0.09 -0.04 1.64 1.47 3n2zB1 LEU 465 HD13 0.04 0.03 0.06 -0.04 0.93 1.03 3n2zB1 LEU 465 HD23 0.06 0.02 0.01 -0.04 0.89 0.95 3n2zB1 ASP 466 H -0.00 -0.18 -0.41 -0.55 8.40 7.27 3n2zB1 ASP 466 HA 0.09 0.13 0.41 -0.75 4.63 4.51 3n2zB1 ASP 466 HB2 0.02 0.02 0.08 -0.04 2.71 2.79 3n2zB1 ASP 466 HB3 0.04 0.02 0.01 -0.04 2.70 2.73 3n2zB1 PRO 467 HA 0.08 0.14 0.41 -0.51 4.44 4.56 3n2zB1 PRO 467 HB2 0.09 -0.16 0.07 -0.04 2.28 2.24 3n2zB1 PRO 467 HB3 0.14 0.12 0.17 -0.04 2.02 2.42 3n2zB1 PRO 467 HG2 0.09 -0.16 0.04 -0.04 2.03 1.96 3n2zB1 PRO 467 HG3 0.19 0.16 0.11 -0.04 2.03 2.45 3n2zB1 PRO 467 HD2 0.07 -0.00 0.25 -0.04 3.68 3.95 3n2zB1 PRO 467 HD3 0.13 0.33 0.31 -0.04 3.65 4.38 3n2zB1 MET 468 H 0.05 0.19 0.18 -0.55 8.47 8.34 3n2zB1 MET 468 HA 0.03 0.12 0.42 -0.75 4.52 4.33 3n2zB1 MET 468 HB2 0.03 0.00 0.17 -0.04 2.15 2.31 3n2zB1 MET 468 HB3 0.02 0.03 -0.01 -0.04 2.03 2.04 3n2zB1 MET 468 HG2 0.02 0.03 0.07 -0.04 2.63 2.72 3n2zB1 MET 468 HG3 0.02 0.04 0.04 -0.04 2.56 2.62 3n2zB1 MET 468 HE3 0.01 0.02 -0.00 -0.04 2.10 2.09 3n2zB1 SER 469 H 0.04 0.10 -0.18 -0.55 8.46 7.88 3n2zB1 SER 469 HA 0.03 0.09 0.33 -0.75 4.49 4.18 3n2zB1 SER 469 HB2 0.04 -0.08 0.11 -0.04 3.95 3.97 3n2zB1 SER 469 HB3 0.04 0.01 0.14 -0.04 3.93 4.07 3n2zB1 VAL 470 H 0.04 0.26 -0.38 -0.55 8.24 7.61 3n2zB1 VAL 470 HA 0.01 0.06 0.53 -0.75 4.13 3.98 3n2zB1 VAL 470 HB 0.02 -0.04 -0.05 -0.04 2.12 2.00 3n2zB1 VAL 470 HG13 0.03 0.03 -0.03 -0.04 0.97 0.95 3n2zB1 VAL 470 HG23 -0.01 0.00 -0.22 -0.04 0.95 0.68 3n2zB1 LEU 471 H 0.03 0.37 -0.04 -0.55 8.37 8.18 3n2zB1 LEU 471 HA 0.04 0.02 0.31 -0.75 4.35 3.97 3n2zB1 LEU 471 HB2 0.02 0.06 0.09 -0.04 1.64 1.77 3n2zB1 LEU 471 HB3 0.02 0.01 0.04 -0.04 1.64 1.67 3n2zB1 LEU 471 HG 0.03 -0.03 0.03 -0.04 1.64 1.62 3n2zB1 LEU 471 HD13 0.02 0.03 -0.07 -0.04 0.93 0.86 3n2zB1 LEU 471 HD23 0.01 -0.02 0.00 -0.04 0.89 0.85 3n2zB1 LEU 472 H 0.02 0.70 -0.19 -0.55 8.37 8.36 3n2zB1 LEU 472 HA 0.02 0.02 0.34 -0.75 4.35 3.97 3n2zB1 LEU 472 HB2 0.02 0.11 0.05 -0.04 1.64 1.77 3n2zB1 LEU 472 HB3 0.02 0.05 0.00 -0.04 1.64 1.67 3n2zB1 LEU 472 HG 0.01 -0.02 0.04 -0.04 1.64 1.63 3n2zB1 LEU 472 HD13 0.02 -0.02 -0.04 -0.04 0.93 0.84 3n2zB1 LEU 472 HD23 0.02 -0.00 -0.13 -0.04 0.89 0.74 3n2zB1 ALA 473 H 0.02 0.36 -0.30 -0.55 8.40 7.93 3n2zB1 ALA 473 HA 0.01 0.03 0.50 -0.75 4.34 4.13 3n2zB1 ALA 473 HB3 -0.01 0.03 0.09 -0.04 1.41 1.47 3n2zB1 ARG 474 H 0.02 0.81 0.09 -0.55 8.46 8.82 3n2zB1 ARG 474 HA 0.01 -0.02 0.34 -0.75 4.34 3.92 3n2zB1 ARG 474 HB2 0.09 0.07 0.08 -0.04 1.90 2.11 3n2zB1 ARG 474 HB3 0.31 0.01 -0.01 -0.04 1.80 2.06 3n2zB1 ARG 474 HG2 -0.08 -0.01 0.04 -0.04 1.67 1.59 3n2zB1 ARG 474 HG3 0.02 -0.05 -0.13 -0.04 1.67 1.47 3n2zB1 ARG 474 HD2 0.13 -0.07 -0.07 -0.04 3.22 3.16 3n2zB1 ARG 474 HD3 0.43 0.03 -0.01 -0.04 3.22 3.63 3n2zB1 SER 475 H 0.04 0.47 -0.38 -0.55 8.46 8.05 3n2zB1 SER 475 HA 0.03 0.04 0.47 -0.75 4.49 4.28 3n2zB1 SER 475 HB2 0.00 -0.04 0.04 -0.04 3.95 3.92 3n2zB1 SER 475 HB3 0.02 0.18 0.09 -0.04 3.93 4.18 3n2zB1 LEU 476 H 0.03 0.35 -0.16 -0.55 8.37 8.04 3n2zB1 LEU 476 HA 0.02 0.02 0.44 -0.75 4.35 4.07 3n2zB1 LEU 476 HB2 0.03 0.08 0.17 -0.04 1.64 1.89 3n2zB1 LEU 476 HB3 0.03 0.11 0.17 -0.04 1.64 1.91 3n2zB1 LEU 476 HG 0.15 -0.01 -0.14 -0.04 1.64 1.59 3n2zB1 LEU 476 HD13 0.11 -0.01 0.04 -0.04 0.93 1.03 3n2zB1 LEU 476 HD23 0.06 -0.01 -0.01 -0.04 0.89 0.88 3n2zB1 GLU 477 H 0.04 0.43 -0.38 -0.55 8.60 8.15 3n2zB1 GLU 477 HA -0.03 0.01 0.36 -0.75 4.29 3.88 3n2zB1 GLU 477 HB2 0.10 0.20 0.14 -0.04 2.09 2.48 3n2zB1 GLU 477 HB3 0.10 -0.03 -0.04 -0.04 1.99 1.98 3n2zB1 GLU 477 HG2 -0.10 -0.04 -0.08 -0.04 2.34 2.09 3n2zB1 GLU 477 HG3 -0.05 0.04 -0.11 -0.04 2.34 2.17 3n2zB1 VAL 478 H 0.09 0.46 -0.04 -0.55 8.24 8.20 3n2zB1 VAL 478 HA -0.07 -0.01 0.31 -0.75 4.13 3.60 3n2zB1 VAL 478 HB -0.08 -0.00 0.06 -0.04 2.12 2.05 3n2zB1 VAL 478 HG13 0.01 0.11 0.15 -0.04 0.97 1.20 3n2zB1 VAL 478 HG23 -0.08 0.00 -0.11 -0.04 0.95 0.72 3n2zB1 ARG 479 H -0.06 0.60 -0.24 -0.55 8.46 8.21 3n2zB1 ARG 479 HA -0.13 -0.01 0.29 -0.75 4.34 3.73 3n2zB1 ARG 479 HB2 -0.07 0.18 0.17 -0.04 1.90 2.14 3n2zB1 ARG 479 HB3 -0.15 0.11 0.10 -0.04 1.80 1.82 3n2zB1 ARG 479 HG2 -0.19 -0.01 -0.04 -0.04 1.67 1.40 3n2zB1 ARG 479 HG3 -0.12 -0.03 0.04 -0.04 1.67 1.52 3n2zB1 ARG 479 HD2 -0.06 -0.02 -0.02 -0.04 3.22 3.08 3n2zB1 ARG 479 HD3 -0.07 -0.03 -0.02 -0.04 3.22 3.06 3n2zB1 HIS 480 H -0.14 0.52 -0.23 -0.55 8.41 8.01 3n2zB1 HIS 480 HA -0.47 0.01 0.41 -0.75 4.63 3.83 3n2zB1 HIS 480 HB2 -0.40 0.19 0.18 -0.04 3.26 3.20 3n2zB1 HIS 480 HB3 -0.91 -0.06 -0.07 -0.04 3.20 2.11 3n2zB1 HIS 480 HD2 0.09 -0.01 0.01 -0.04 6.97 7.01 3n2zB1 HIS 480 HE1 -0.00 -0.06 -0.03 -0.04 7.75 7.61 3n2zB1 MET 481 H -0.49 0.56 -0.05 -0.55 8.47 7.94 3n2zB1 MET 481 HA -0.91 0.00 0.36 -0.75 4.52 3.22 3n2zB1 MET 481 HB2 -0.18 0.06 0.11 -0.04 2.15 2.09 3n2zB1 MET 481 HB3 -0.09 -0.01 -0.06 -0.04 2.03 1.83 3n2zB1 MET 481 HG2 -0.10 -0.04 -0.11 -0.04 2.63 2.33 3n2zB1 MET 481 HG3 -0.19 0.15 -0.16 -0.04 2.56 2.31 3n2zB1 MET 481 HE3 0.16 -0.01 -0.26 -0.04 2.10 1.95 3n2zB1 LYS 482 H -0.22 0.82 -0.02 -0.55 8.42 8.44 3n2zB1 LYS 482 HA -0.05 0.03 0.50 -0.75 4.32 4.04 3n2zB1 LYS 482 HB2 -0.04 -0.02 0.12 -0.04 1.87 1.89 3n2zB1 LYS 482 HB3 -0.07 0.00 0.06 -0.04 1.79 1.74 3n2zB1 LYS 482 HG2 -0.12 0.19 -0.05 -0.04 1.46 1.45 3n2zB1 LYS 482 HG3 -0.10 0.02 -0.05 -0.04 1.46 1.29 3n2zB1 LYS 482 HD2 -0.07 -0.06 -0.06 -0.04 1.69 1.46 3n2zB1 LYS 482 HD3 -0.05 -0.02 -0.02 -0.04 1.68 1.55 3n2zB1 LYS 482 HE2 -0.05 0.07 -0.04 -0.04 2.99 2.93 3n2zB1 LYS 482 HE3 -0.07 -0.07 -0.11 -0.04 2.99 2.70 3n2zB1 ASN 483 H -0.32 0.34 -0.45 -0.55 8.53 7.55 3n2zB1 ASN 483 HA -0.05 0.00 0.48 -0.75 4.76 4.44 3n2zB1 ASN 483 HB2 -0.38 0.19 0.18 -0.04 2.88 2.83 3n2zB1 ASN 483 HB3 -0.07 -0.06 0.02 -0.04 2.79 2.64 3n2zB1 ASN 483 HD21 -0.14 -0.06 -0.01 -0.04 7.03 6.77 3n2zB1 ASN 483 HD22 -0.11 -0.01 0.01 -0.04 7.74 7.59 3n2zB1 TRP 484 H -0.14 0.44 -0.28 -0.55 7.97 7.44 3n2zB1 TRP 484 HA 0.01 0.10 0.69 -0.75 4.62 4.67 3n2zB1 TRP 484 HB2 -0.04 0.07 0.06 -0.04 3.23 3.28 3n2zB1 TRP 484 HB3 -0.04 -0.01 -0.06 -0.04 3.23 3.08 3n2zB1 TRP 484 HD1 0.03 -0.01 -0.12 -0.04 7.22 7.08 3n2zB1 TRP 484 HE1 0.10 -0.08 0.00 -0.04 10.20 10.17 3n2zB1 TRP 484 HE3 -0.06 0.02 -0.11 -0.04 7.59 7.40 3n2zB1 TRP 484 HZ2 -0.09 -0.05 -0.24 -0.04 7.44 7.03 3n2zB1 TRP 484 HZ3 -0.08 -0.06 -0.31 -0.04 7.13 6.64 3n2zB1 TRP 484 HH2 -0.13 -0.01 -0.19 -0.04 7.19 6.82 3n2zB1 ILE 485 H 0.11 0.37 0.01 -0.55 8.25 8.19 3n2zB1 ILE 485 HA -0.00 0.06 0.48 -0.75 4.18 3.96 3n2zB1 ILE 485 HB 0.07 0.01 0.19 -0.04 1.89 2.12 3n2zB1 ILE 485 HG12 -0.00 0.04 0.02 -0.04 1.49 1.51 3n2zB1 ILE 485 HG13 0.06 -0.04 0.01 -0.04 1.21 1.20 3n2zB1 ILE 485 HG23 0.19 0.03 -0.05 -0.04 0.93 1.06 3n2zB1 ILE 485 HD13 0.02 -0.01 -0.13 -0.04 0.88 0.73 3n2zB1 ARG 486 H 0.10 0.49 -0.02 -0.55 8.46 8.47 3n2zB1 ARG 486 HA 0.18 0.04 0.36 -0.75 4.34 4.16 3n2zB1 ARG 486 HB2 0.05 0.33 0.23 -0.04 1.90 2.48 3n2zB1 ARG 486 HB3 0.06 0.01 0.03 -0.04 1.80 1.86 3n2zB1 ARG 486 HG2 0.05 -0.04 -0.03 -0.04 1.67 1.61 3n2zB1 ARG 486 HG3 0.08 -0.01 0.06 -0.04 1.67 1.75 3n2zB1 ARG 486 HD2 0.02 -0.06 0.00 -0.04 3.22 3.13 3n2zB1 ARG 486 HD3 0.03 0.03 0.03 -0.04 3.22 3.27 3n2zB1 ASP 487 H 0.13 0.29 -0.44 -0.55 8.40 7.84 3n2zB1 ASP 487 HA 0.08 0.01 0.37 -0.75 4.63 4.33 3n2zB1 ASP 487 HB2 0.17 0.14 0.14 -0.04 2.71 3.11 3n2zB1 ASP 487 HB3 0.11 -0.04 -0.00 -0.04 2.70 2.72 3n2zB1 PHE 488 H 0.22 0.33 -0.43 -0.55 8.34 7.90 3n2zB1 PHE 488 HA -0.03 -0.01 0.47 -0.75 4.62 4.30 3n2zB1 PHE 488 HB2 -0.07 0.00 0.14 -0.04 3.15 3.18 3n2zB1 PHE 488 HB3 -0.18 0.17 0.29 -0.04 3.06 3.30 3n2zB1 PHE 488 HD2 -0.53 0.01 -0.01 -0.04 7.28 6.71 3n2zB1 PHE 488 HE2 -0.20 0.09 -0.04 -0.04 7.38 7.19 3n2zB1 PHE 488 HZ -0.06 0.04 -0.33 -0.04 7.32 6.93 3n2zB1 TYR 489 H 0.18 0.58 0.07 -0.55 8.29 8.57 3n2zB1 TYR 489 HA -0.12 0.06 0.46 -0.75 4.56 4.21 3n2zB1 TYR 489 HB2 0.09 0.06 0.14 -0.04 3.06 3.31 3n2zB1 TYR 489 HB3 0.03 -0.08 0.07 -0.04 2.98 2.96 3n2zB1 TYR 489 HD2 0.07 -0.04 0.02 -0.04 7.15 7.16 3n2zB1 TYR 489 HE2 0.15 0.16 0.00 -0.04 6.85 7.13 3n2zB1 ASP 490 H 0.09 0.35 -0.43 -0.55 8.40 7.86 3n2zB1 ASP 490 HA 0.03 0.07 0.60 -0.75 4.63 4.57 3n2zB1 ASP 490 HB2 0.06 0.12 0.10 -0.04 2.71 2.95 3n2zB1 ASP 490 HB3 0.03 -0.10 0.19 -0.04 2.70 2.77 3n2zB1 SER 491 H -0.07 0.35 -0.71 -0.55 8.46 7.49 3n2zB1 SER 491 HA -0.04 0.01 0.38 -0.75 4.49 4.09 3n2zB1 SER 491 HB2 -0.06 0.19 0.03 -0.04 3.95 4.07 3n2zB1 SER 491 HB3 -0.05 -0.11 0.07 -0.04 3.93 3.81