============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 94 rings ring int. center anis. iso. TRP 4 1.040 56.146 -6.907 18.245 -99.200 -91.000 TRP6 4 1.020 53.994 -7.883 18.245 -99.200 -91.000 PHE 24 1.000 39.902 -2.625 16.021 -99.200 -91.000 TRP 26 1.040 39.852 -12.518 15.757 -99.200 -91.000 TRP6 26 1.020 40.309 -12.425 18.075 -99.200 -91.000 TYR 27 0.840 33.194 -8.608 15.722 -99.200 -91.000 TYR 31 0.840 35.989 -4.059 13.499 -99.200 -91.000 TYR 33 0.840 37.507 -3.097 1.257 -99.200 -91.000 HIS 38 0.900 48.374 3.372 -5.044 -99.200 -91.000 PHE 42 1.000 45.048 11.551 0.727 -99.200 -91.000 PHE 50 1.000 32.519 -1.094 11.610 -99.200 -91.000 TYR 52 0.840 36.296 3.509 10.313 -99.200 -91.000 PHE 57 1.000 44.804 -0.648 12.266 -99.200 -91.000 TRP 65 1.040 49.356 4.992 9.204 -99.200 -91.000 TRP6 65 1.020 50.307 5.712 7.164 -99.200 -91.000 TYR 78 0.840 30.938 17.858 34.641 -99.200 -91.000 TYR 90 0.840 20.467 22.064 34.392 -99.200 -91.000 TRP 91 1.040 22.124 24.899 42.735 -99.200 -91.000 TRP6 91 1.020 20.612 26.463 43.648 -99.200 -91.000 PHE 92 1.000 25.829 25.288 35.067 -99.200 -91.000 TRP 96 1.040 15.904 26.150 41.359 -99.200 -91.000 TRP6 96 1.020 16.684 23.987 41.889 -99.200 -91.000 TRP 119 1.040 14.207 14.691 29.387 -99.200 -91.000 TRP6 119 1.020 12.679 16.480 29.615 -99.200 -91.000 HIS 123 0.900 27.570 20.138 33.601 -99.200 -91.000 PHE 129 1.000 16.271 12.574 33.781 -99.200 -91.000 TYR 131 0.840 12.759 10.555 37.122 -99.200 -91.000 TYR 137 0.840 24.098 9.923 38.271 -99.200 -91.000 TRP 143 1.040 35.090 12.552 22.363 -99.200 -91.000 TRP6 143 1.020 33.351 12.026 20.851 -99.200 -91.000 TYR 146 0.840 36.837 20.937 19.192 -99.200 -91.000 TRP 154 1.040 43.776 7.937 12.438 -99.200 -91.000 TRP6 154 1.020 42.526 7.167 14.291 -99.200 -91.000 TRP 163 1.040 58.684 13.147 16.247 -99.200 -91.000 TRP6 163 1.020 57.166 11.505 17.018 -99.200 -91.000 PHE 166 1.000 52.744 9.898 13.523 -99.200 -91.000 TRP 179 1.040 47.332 8.361 15.577 -99.200 -91.000 TRP6 179 1.020 47.126 10.523 14.645 -99.200 -91.000 TYR 180 0.840 51.446 2.695 18.876 -99.200 -91.000 TYR 181 0.840 57.943 8.825 12.326 -99.200 -91.000 HIS 185 0.900 64.959 9.149 6.549 -99.200 -91.000 TYR 190 0.840 52.838 5.968 22.897 -99.200 -91.000 PHE 195 1.000 41.447 19.649 21.535 -99.200 -91.000 TRP 217 1.040 36.427 19.186 32.402 -99.200 -91.000 TRP6 217 1.020 35.307 18.426 30.462 -99.200 -91.000 PHE 223 1.000 51.093 17.980 20.907 -99.200 -91.000 TYR 230 0.840 61.824 10.710 16.938 -99.200 -91.000 TYR 236 0.840 62.284 -2.921 24.149 -99.200 -91.000 TRP 240 1.040 48.109 -6.713 24.248 -99.200 -91.000 TRP6 240 1.020 49.089 -8.865 24.261 -99.200 -91.000 TYR 254 0.840 40.466 1.848 29.108 -99.200 -91.000 TYR 255 0.840 39.879 2.213 37.872 -99.200 -91.000 TRP 256 1.040 46.390 0.276 32.571 -99.200 -91.000 TRP6 256 1.020 45.727 2.477 32.016 -99.200 -91.000 TYR 258 0.840 52.468 -6.359 41.087 -99.200 -91.000 TYR 269 0.840 61.035 -6.492 21.923 -99.200 -91.000 PHE 275 1.000 65.397 -10.548 20.352 -99.200 -91.000 TRP 281 1.040 55.314 -13.160 11.464 -99.200 -91.000 TRP6 281 1.020 53.638 -11.523 11.140 -99.200 -91.000 PHE 283 1.000 59.847 -10.742 20.133 -99.200 -91.000 TYR 289 0.840 48.367 -20.688 20.370 -99.200 -91.000 TRP 294 1.040 52.668 -19.397 34.708 -99.200 -91.000 TRP6 294 1.020 51.913 -20.732 36.508 -99.200 -91.000 TYR 296 0.840 52.331 -10.312 36.186 -99.200 -91.000 PHE 297 1.000 48.055 -14.414 40.879 -99.200 -91.000 HIS 300 0.900 53.533 -13.206 45.464 -99.200 -91.000 TRP 324 1.040 50.691 -24.561 32.554 -99.200 -91.000 TRP6 324 1.020 49.506 -22.561 32.954 -99.200 -91.000 PHE 343 1.000 47.262 -19.646 37.819 -99.200 -91.000 TRP 346 1.040 45.151 -20.969 44.055 -99.200 -91.000 TRP6 346 1.020 46.245 -19.006 43.322 -99.200 -91.000 TYR 351 0.840 38.943 -13.957 41.248 -99.200 -91.000 HIS 363 0.900 28.907 -1.920 41.791 -99.200 -91.000 TYR 367 0.840 36.216 -5.852 42.016 -99.200 -91.000 PHE 372 1.000 42.564 -18.480 33.321 -99.200 -91.000 HIS 401 0.900 57.723 -3.616 50.031 -99.200 -91.000 PHE 410 1.000 45.749 -10.750 50.514 -99.200 -91.000 HIS 420 0.900 47.560 -25.449 52.581 -99.200 -91.000 TRP 441 1.040 41.181 -33.811 38.225 -99.200 -91.000 TRP6 441 1.020 42.163 -32.874 40.161 -99.200 -91.000 HIS 448 0.900 40.367 -16.693 16.896 -99.200 -91.000 PHE 450 1.000 37.593 -15.589 12.425 -99.200 -91.000 PHE 455 1.000 31.342 -2.109 17.486 -99.200 -91.000 PHE 467 1.000 34.093 -18.683 7.365 -99.200 -91.000 PHE 469 1.000 41.235 -20.387 14.264 -99.200 -91.000 TYR 472 0.840 40.598 -16.113 22.407 -99.200 -91.000 PHE 484 1.000 59.610 1.710 6.286 -99.200 -91.000 PHE 491 1.000 50.862 -3.212 4.751 -99.200 -91.000 PHE 502 1.000 28.476 -10.849 -4.579 -99.200 -91.000 HIS 512 0.900 40.193 -12.869 -4.317 -99.200 -91.000 TYR 513 0.840 32.611 -15.028 2.725 -99.200 -91.000 TYR 520 0.840 44.338 -14.426 12.332 -99.200 -91.000 PHE 523 1.000 50.297 -17.571 15.513 -99.200 -91.000 HIS 532 0.900 52.478 4.909 -7.898 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ml0B1 SER 1 HA -0.07 0.04 0.43 -0.75 4.49 4.14 3ml0B1 SER 1 HB2 0.09 -0.17 0.18 -0.04 3.95 4.00 3ml0B1 SER 1 HB3 -0.04 0.11 0.07 -0.04 3.93 4.03 3ml0B1 ASN 2 H -0.30 0.42 0.20 -0.55 8.53 8.31 3ml0B1 ASN 2 HA -0.22 0.34 1.25 -0.75 4.76 5.37 3ml0B1 ASN 2 HB2 -0.58 -0.05 0.01 -0.04 2.88 2.22 3ml0B1 ASN 2 HB3 -2.76 0.02 0.00 -0.04 2.79 0.01 3ml0B1 ASN 2 HD21 -0.35 0.01 -0.01 -0.04 7.03 6.64 3ml0B1 ASN 2 HD22 -1.22 -0.02 -0.05 -0.04 7.74 6.41 3ml0B1 LEU 3 H -0.01 0.47 0.32 -0.55 8.37 8.60 3ml0B1 LEU 3 HA -0.37 0.22 0.81 -0.75 4.35 4.26 3ml0B1 LEU 3 HB2 -0.34 0.02 -0.12 -0.04 1.64 1.17 3ml0B1 LEU 3 HB3 -0.51 -0.03 0.04 -0.04 1.64 1.10 3ml0B1 LEU 3 HG -0.40 0.22 -0.03 -0.04 1.64 1.39 3ml0B1 LEU 3 HD13 -0.54 -0.02 -0.09 -0.04 0.93 0.23 3ml0B1 LEU 3 HD23 -0.43 -0.02 -0.30 -0.04 0.89 0.10 3ml0B1 TRP 4 H -0.63 0.55 0.28 -0.55 7.97 7.63 3ml0B1 TRP 4 HA -0.04 0.32 0.98 -0.75 4.62 5.13 3ml0B1 TRP 4 HB2 0.07 0.04 -0.01 -0.04 3.23 3.29 3ml0B1 TRP 4 HB3 0.02 -0.04 -0.05 -0.04 3.23 3.12 3ml0B1 TRP 4 HD1 -0.14 -0.01 -0.11 -0.04 7.22 6.92 3ml0B1 TRP 4 HE1 -0.26 0.25 0.02 -0.04 10.20 10.17 3ml0B1 TRP 4 HE3 -0.20 -0.11 -0.32 -0.04 7.59 6.91 3ml0B1 TRP 4 HZ2 -0.23 0.00 -0.00 -0.04 7.44 7.18 3ml0B1 TRP 4 HZ3 -0.41 0.02 -0.18 -0.04 7.13 6.52 3ml0B1 TRP 4 HH2 -0.28 0.01 -0.09 -0.04 7.19 6.78 3ml0B1 SER 5 H 0.10 0.55 0.31 -0.55 8.46 8.88 3ml0B1 SER 5 HA -0.02 0.21 1.10 -0.75 4.49 5.02 3ml0B1 SER 5 HB2 0.08 -0.09 0.14 -0.04 3.95 4.04 3ml0B1 SER 5 HB3 0.06 0.04 0.05 -0.04 3.93 4.03 3ml0B1 THR 6 H 0.05 0.62 0.37 -0.55 8.28 8.77 3ml0B1 THR 6 HA 0.14 0.24 1.11 -0.75 4.39 5.12 3ml0B1 THR 6 HB 0.13 0.05 -0.02 -0.04 4.32 4.43 3ml0B1 THR 6 HG23 0.22 0.00 -0.17 -0.04 1.22 1.24 3ml0B1 ARG 7 H 0.10 0.54 0.32 -0.55 8.46 8.87 3ml0B1 ARG 7 HA 0.04 0.19 0.76 -0.75 4.34 4.57 3ml0B1 ARG 7 HB2 0.01 0.01 0.09 -0.04 1.90 1.97 3ml0B1 ARG 7 HB3 0.04 -0.02 0.22 -0.04 1.80 2.00 3ml0B1 ARG 7 HG2 0.01 -0.21 0.04 -0.04 1.67 1.46 3ml0B1 ARG 7 HG3 -0.01 0.34 0.21 -0.04 1.67 2.16 3ml0B1 ARG 7 HD2 -0.09 -0.08 0.07 -0.04 3.22 3.08 3ml0B1 ARG 7 HD3 -0.04 0.02 0.03 -0.04 3.22 3.19 3ml0B1 PRO 8 HA 0.05 -0.02 0.22 -0.51 4.44 4.19 3ml0B1 PRO 8 HB2 0.03 0.09 -0.12 -0.04 2.28 2.24 3ml0B1 PRO 8 HB3 0.04 0.06 -0.39 -0.04 2.02 1.69 3ml0B1 PRO 8 HG2 0.02 0.04 0.10 -0.04 2.03 2.15 3ml0B1 PRO 8 HG3 0.03 0.08 0.05 -0.04 2.03 2.15 3ml0B1 PRO 8 HD2 0.02 0.29 0.31 -0.04 3.68 4.26 3ml0B1 PRO 8 HD3 0.04 0.08 0.06 -0.04 3.65 3.79 3ml0B1 GLU 9 H 0.04 0.08 -0.45 -0.55 8.60 7.72 3ml0B1 GLU 9 HA 0.03 0.11 0.55 -0.75 4.29 4.23 3ml0B1 GLU 9 HB2 0.03 0.03 0.07 -0.04 2.09 2.18 3ml0B1 GLU 9 HB3 0.02 -0.03 0.06 -0.04 1.99 2.00 3ml0B1 GLU 9 HG2 0.03 -0.12 -0.01 -0.04 2.34 2.20 3ml0B1 GLU 9 HG3 0.05 0.12 -0.14 -0.04 2.34 2.32 3ml0B1 ARG 10 H 0.08 0.57 -0.06 -0.55 8.46 8.50 3ml0B1 ARG 10 HA 0.10 0.21 0.85 -0.75 4.34 4.75 3ml0B1 ARG 10 HB2 0.17 0.01 0.17 -0.04 1.90 2.22 3ml0B1 ARG 10 HB3 0.24 0.01 0.23 -0.04 1.80 2.24 3ml0B1 ARG 10 HG2 0.11 -0.17 -0.08 -0.04 1.67 1.49 3ml0B1 ARG 10 HG3 0.20 0.03 0.13 -0.04 1.67 1.99 3ml0B1 ARG 10 HD2 0.15 0.11 0.16 -0.04 3.22 3.59 3ml0B1 ARG 10 HD3 0.13 -0.05 0.03 -0.04 3.22 3.29 3ml0B1 VAL 11 H 0.07 0.23 -0.30 -0.55 8.24 7.69 3ml0B1 VAL 11 HA 0.11 0.36 0.97 -0.75 4.13 4.81 3ml0B1 VAL 11 HB 0.06 -0.10 0.11 -0.04 2.12 2.15 3ml0B1 VAL 11 HG13 0.06 -0.04 0.02 -0.04 0.97 0.97 3ml0B1 VAL 11 HG23 0.09 0.13 -0.19 -0.04 0.95 0.95 3ml0B1 GLN 12 H 0.06 0.35 0.04 -0.55 8.47 8.36 3ml0B1 GLN 12 HA 0.01 0.16 0.29 -0.75 4.36 4.07 3ml0B1 GLN 12 HB2 0.03 -0.20 0.07 -0.04 2.15 2.01 3ml0B1 GLN 12 HB3 0.01 0.05 -0.06 -0.04 2.02 1.98 3ml0B1 GLN 12 HG2 -0.01 0.09 -0.20 -0.04 2.40 2.23 3ml0B1 GLN 12 HG3 0.02 -0.05 -0.60 -0.04 2.39 1.72 3ml0B1 GLN 12 HE21 -0.02 -0.01 -0.01 -0.04 6.97 6.88 3ml0B1 GLN 12 HE22 -0.05 0.12 -0.06 -0.04 7.69 7.66 3ml0B1 GLU 13 H 0.03 -0.03 0.01 -0.55 8.60 8.05 3ml0B1 GLU 13 HA 0.01 0.17 0.51 -0.75 4.29 4.23 3ml0B1 GLU 13 HB2 0.01 0.04 0.05 -0.04 2.09 2.15 3ml0B1 GLU 13 HB3 0.01 0.00 0.07 -0.04 1.99 2.03 3ml0B1 GLU 13 HG2 0.02 -0.01 -0.02 -0.04 2.34 2.29 3ml0B1 GLU 13 HG3 0.01 0.02 -0.05 -0.04 2.34 2.29 3ml0B1 GLY 14 H 0.03 0.00 -0.66 -0.55 8.43 7.26 3ml0B1 GLY 14 HA2 0.04 0.31 0.33 -0.51 4.01 4.18 3ml0B1 GLY 14 HA3 0.03 0.09 0.39 -0.51 4.01 4.01 3ml0B1 SER 15 H 0.04 0.05 -0.01 -0.55 8.46 8.00 3ml0B1 SER 15 HA 0.06 0.40 0.87 -0.75 4.49 5.07 3ml0B1 SER 15 HB2 0.05 -0.03 -0.50 -0.04 3.95 3.43 3ml0B1 SER 15 HB3 0.03 -0.00 -0.31 -0.04 3.93 3.61 3ml0B1 THR 16 H 0.13 0.38 0.18 -0.55 8.28 8.41 3ml0B1 THR 16 HA 0.08 0.18 0.56 -0.75 4.39 4.46 3ml0B1 THR 16 HB 0.28 -0.03 0.17 -0.04 4.32 4.69 3ml0B1 THR 16 HG23 0.06 0.02 -0.08 -0.04 1.22 1.17 3ml0B1 VAL 17 H 0.06 0.37 0.27 -0.55 8.24 8.39 3ml0B1 VAL 17 HA -0.01 0.37 1.06 -0.75 4.13 4.79 3ml0B1 VAL 17 HB 0.03 -0.01 0.10 -0.04 2.12 2.20 3ml0B1 VAL 17 HG13 -0.03 -0.00 -0.24 -0.04 0.97 0.66 3ml0B1 VAL 17 HG23 0.01 0.02 -0.22 -0.04 0.95 0.72 3ml0B1 LEU 18 H -0.06 0.53 0.26 -0.55 8.37 8.55 3ml0B1 LEU 18 HA -0.12 0.17 0.99 -0.75 4.35 4.64 3ml0B1 LEU 18 HB2 0.02 0.01 -0.07 -0.04 1.64 1.55 3ml0B1 LEU 18 HB3 -0.02 -0.04 0.11 -0.04 1.64 1.65 3ml0B1 LEU 18 HG -0.10 0.06 -0.19 -0.04 1.64 1.38 3ml0B1 LEU 18 HD13 0.12 -0.01 -0.28 -0.04 0.93 0.71 3ml0B1 LEU 18 HD23 -0.03 -0.02 -0.34 -0.04 0.89 0.46 3ml0B1 ILE 19 H -0.51 0.51 0.20 -0.55 8.25 7.90 3ml0B1 ILE 19 HA -0.31 0.37 1.20 -0.75 4.18 4.68 3ml0B1 ILE 19 HB -1.66 -0.00 0.14 -0.04 1.89 0.33 3ml0B1 ILE 19 HG12 0.04 0.00 -0.09 -0.04 1.49 1.40 3ml0B1 ILE 19 HG13 -0.22 -0.15 -0.38 -0.04 1.21 0.42 3ml0B1 ILE 19 HG23 -0.43 0.03 -0.09 -0.04 0.93 0.40 3ml0B1 ILE 19 HD13 0.23 0.00 -0.19 -0.04 0.88 0.88 3ml0B1 ASN 20 H -0.31 0.56 0.37 -0.55 8.53 8.61 3ml0B1 ASN 20 HA -0.44 0.19 1.16 -0.75 4.76 4.92 3ml0B1 ASN 20 HB2 -0.16 -0.07 -0.05 -0.04 2.88 2.56 3ml0B1 ASN 20 HB3 -0.18 -0.03 0.16 -0.04 2.79 2.70 3ml0B1 ASN 20 HD21 0.20 0.19 0.16 -0.04 7.03 7.54 3ml0B1 ASN 20 HD22 0.19 0.02 0.11 -0.04 7.74 8.02 3ml0B1 GLY 21 H -0.29 0.81 0.34 -0.55 8.43 8.74 3ml0B1 GLY 21 HA2 -0.19 0.36 0.99 -0.51 4.01 4.66 3ml0B1 GLY 21 HA3 -0.18 -0.08 0.46 -0.51 4.01 3.70 3ml0B1 PRO 22 HA -0.29 0.05 0.67 -0.51 4.44 4.36 3ml0B1 PRO 22 HB2 -0.41 -0.02 -0.01 -0.04 2.28 1.80 3ml0B1 PRO 22 HB3 -0.12 0.16 0.09 -0.04 2.02 2.10 3ml0B1 PRO 22 HG2 -0.37 -0.07 0.18 -0.04 2.03 1.72 3ml0B1 PRO 22 HG3 -1.68 0.04 0.05 -0.04 2.03 0.40 3ml0B1 PRO 22 HD2 -0.37 0.52 0.21 -0.04 3.68 4.00 3ml0B1 PRO 22 HD3 -0.45 0.03 -0.01 -0.04 3.65 3.18 3ml0B1 GLN 23 H -0.38 0.29 0.28 -0.55 8.47 8.11 3ml0B1 GLN 23 HA -0.57 -0.17 1.13 -0.75 4.36 4.00 3ml0B1 GLN 23 HB2 -0.43 0.15 0.11 -0.04 2.15 1.94 3ml0B1 GLN 23 HB3 -0.24 0.20 0.27 -0.04 2.02 2.20 3ml0B1 GLN 23 HG2 -0.08 -0.06 0.26 -0.04 2.40 2.48 3ml0B1 GLN 23 HG3 -0.04 -0.08 0.05 -0.04 2.39 2.28 3ml0B1 GLN 23 HE21 0.40 -0.15 -0.01 -0.04 6.97 7.16 3ml0B1 GLN 23 HE22 0.15 0.39 0.29 -0.04 7.69 8.48 3ml0B1 PHE 24 H -0.48 0.16 0.23 -0.55 8.34 7.70 3ml0B1 PHE 24 HA -0.21 0.19 0.86 -0.75 4.62 4.71 3ml0B1 PHE 24 HB2 -1.05 0.08 0.07 -0.04 3.15 2.21 3ml0B1 PHE 24 HB3 -0.51 -0.03 0.15 -0.04 3.06 2.63 3ml0B1 PHE 24 HD2 -0.15 0.02 -0.02 -0.04 7.28 7.09 3ml0B1 PHE 24 HE2 0.21 0.02 -0.09 -0.04 7.38 7.48 3ml0B1 PHE 24 HZ 0.54 0.03 -0.10 -0.04 7.32 7.75 3ml0B1 GLY 25 H -0.74 0.01 0.04 -0.55 8.43 7.20 3ml0B1 GLY 25 HA2 -0.55 0.03 0.43 -0.51 4.01 3.42 3ml0B1 GLY 25 HA3 -0.38 0.20 0.81 -0.51 4.01 4.13 3ml0B1 TRP 26 H -0.15 0.21 0.19 -0.55 7.97 7.67 3ml0B1 TRP 26 HA -0.27 0.10 0.86 -0.75 4.62 4.55 3ml0B1 TRP 26 HB2 -0.72 0.21 0.28 -0.04 3.23 2.96 3ml0B1 TRP 26 HB3 -1.08 0.00 0.02 -0.04 3.23 2.12 3ml0B1 TRP 26 HD1 -0.04 0.04 0.04 -0.04 7.22 7.21 3ml0B1 TRP 26 HE1 0.08 0.21 -0.06 -0.04 10.20 10.39 3ml0B1 TRP 26 HE3 -0.36 -0.01 0.12 -0.04 7.59 7.30 3ml0B1 TRP 26 HZ2 0.05 -0.01 -0.28 -0.04 7.44 7.16 3ml0B1 TRP 26 HZ3 0.00 0.03 0.03 -0.04 7.13 7.15 3ml0B1 TRP 26 HH2 -0.08 0.07 0.10 -0.04 7.19 7.24 3ml0B1 TYR 27 H 0.24 0.20 0.23 -0.55 8.29 8.40 3ml0B1 TYR 27 HA 0.28 0.22 0.86 -0.75 4.56 5.17 3ml0B1 TYR 27 HB2 0.21 0.02 -0.11 -0.04 3.06 3.14 3ml0B1 TYR 27 HB3 0.18 0.10 -0.12 -0.04 2.98 3.09 3ml0B1 TYR 27 HD2 0.23 0.10 -0.09 -0.04 7.15 7.34 3ml0B1 TYR 27 HE2 0.01 0.06 -0.17 -0.04 6.85 6.71 3ml0B1 ASN 28 H 0.36 0.52 -0.00 -0.55 8.53 8.86 3ml0B1 ASN 28 HA 0.20 0.02 0.74 -0.75 4.76 4.97 3ml0B1 ASN 28 HB2 0.41 -0.08 -0.13 -0.04 2.88 3.04 3ml0B1 ASN 28 HB3 0.28 0.09 0.02 -0.04 2.79 3.14 3ml0B1 ASN 28 HD21 0.49 -0.09 -0.14 -0.04 7.03 7.24 3ml0B1 ASN 28 HD22 0.22 0.28 -0.09 -0.04 7.74 8.11 3ml0B1 PRO 29 HA -0.01 0.01 0.36 -0.51 4.44 4.29 3ml0B1 PRO 29 HB2 -0.00 0.15 -0.03 -0.04 2.28 2.35 3ml0B1 PRO 29 HB3 -0.11 -0.03 0.11 -0.04 2.02 1.94 3ml0B1 PRO 29 HG2 0.06 0.03 0.10 -0.04 2.03 2.18 3ml0B1 PRO 29 HG3 0.10 0.01 0.08 -0.04 2.03 2.18 3ml0B1 PRO 29 HD2 0.06 0.06 0.11 -0.04 3.68 3.86 3ml0B1 PRO 29 HD3 0.10 0.15 0.39 -0.04 3.65 4.25 3ml0B1 ALA 30 H -0.05 0.07 0.14 -0.55 8.40 8.02 3ml0B1 ALA 30 HA 0.13 0.15 0.49 -0.75 4.34 4.35 3ml0B1 ALA 30 HB3 0.00 -0.04 0.06 -0.04 1.41 1.39 3ml0B1 TYR 31 H 0.24 0.14 0.26 -0.55 8.29 8.37 3ml0B1 TYR 31 HA -0.15 0.09 0.52 -0.75 4.56 4.27 3ml0B1 TYR 31 HB2 0.15 0.06 0.21 -0.04 3.06 3.45 3ml0B1 TYR 31 HB3 0.04 -0.03 0.13 -0.04 2.98 3.08 3ml0B1 TYR 31 HD2 -0.00 0.02 -0.05 -0.04 7.15 7.08 3ml0B1 TYR 31 HE2 -0.41 -0.05 0.01 -0.04 6.85 6.36 3ml0B1 THR 32 H 0.13 0.08 -0.08 -0.55 8.28 7.85 3ml0B1 THR 32 HA 0.02 0.17 0.75 -0.75 4.39 4.57 3ml0B1 THR 32 HB 0.16 -0.02 -0.31 -0.04 4.32 4.11 3ml0B1 THR 32 HG23 0.31 -0.02 -0.23 -0.04 1.22 1.25 3ml0B1 TYR 33 H 0.09 0.87 0.27 -0.55 8.29 8.97 3ml0B1 TYR 33 HA -0.03 0.11 0.92 -0.75 4.56 4.80 3ml0B1 TYR 33 HB2 -0.09 0.11 -0.03 -0.04 3.06 3.01 3ml0B1 TYR 33 HB3 -0.08 0.04 0.15 -0.04 2.98 3.05 3ml0B1 TYR 33 HD2 -0.05 0.03 -0.14 -0.04 7.15 6.95 3ml0B1 TYR 33 HE2 -0.03 -0.07 -0.03 -0.04 6.85 6.68 3ml0B1 GLY 34 H -0.43 0.13 0.13 -0.55 8.43 7.71 3ml0B1 GLY 34 HA2 -0.05 0.13 0.80 -0.51 4.01 4.38 3ml0B1 GLY 34 HA3 -0.16 -0.05 0.31 -0.51 4.01 3.59 3ml0B1 ILE 35 H -0.05 0.78 0.43 -0.55 8.25 8.86 3ml0B1 ILE 35 HA -0.04 0.05 0.66 -0.75 4.18 4.09 3ml0B1 ILE 35 HB 0.15 0.09 -0.22 -0.04 1.89 1.87 3ml0B1 ILE 35 HG12 0.00 0.02 -0.16 -0.04 1.49 1.31 3ml0B1 ILE 35 HG13 -0.04 -0.05 -0.37 -0.04 1.21 0.71 3ml0B1 ILE 35 HG23 0.02 0.01 -0.16 -0.04 0.93 0.76 3ml0B1 ILE 35 HD13 0.05 -0.02 0.01 -0.04 0.88 0.88 3ml0B1 GLY 36 H -0.04 0.19 0.10 -0.55 8.43 8.13 3ml0B1 GLY 36 HA2 -0.19 0.22 0.94 -0.51 4.01 4.47 3ml0B1 GLY 36 HA3 -0.07 0.00 0.41 -0.51 4.01 3.84 3ml0B1 LEU 37 H -0.25 0.25 0.00 -0.55 8.37 7.82 3ml0B1 LEU 37 HA -0.16 0.11 0.78 -0.75 4.35 4.33 3ml0B1 LEU 37 HB2 -0.14 -0.06 0.04 -0.04 1.64 1.44 3ml0B1 LEU 37 HB3 -0.14 0.03 -0.08 -0.04 1.64 1.41 3ml0B1 LEU 37 HG -0.11 -0.07 -0.25 -0.04 1.64 1.18 3ml0B1 LEU 37 HD13 -0.22 0.02 -0.10 -0.04 0.93 0.59 3ml0B1 LEU 37 HD23 -0.09 0.01 -0.10 -0.04 0.89 0.67 3ml0B1 HIS 38 H 0.03 0.22 0.15 -0.55 8.41 8.26 3ml0B1 HIS 38 HA 0.13 0.24 0.90 -0.75 4.63 5.15 3ml0B1 HIS 38 HB2 0.10 -0.04 0.05 -0.04 3.26 3.33 3ml0B1 HIS 38 HB3 0.25 -0.04 0.02 -0.04 3.20 3.39 3ml0B1 HIS 38 HD2 -0.01 0.01 -0.07 -0.04 6.97 6.85 3ml0B1 HIS 38 HE1 -0.15 0.11 -0.17 -0.04 7.75 7.49 3ml0B1 GLY 39 H 0.22 0.58 0.25 -0.55 8.43 8.93 3ml0B1 GLY 39 HA2 0.12 -0.06 0.37 -0.51 4.01 3.93 3ml0B1 GLY 39 HA3 0.13 0.17 0.81 -0.51 4.01 4.61 3ml0B1 ALA 40 H 0.08 0.12 0.15 -0.55 8.40 8.20 3ml0B1 ALA 40 HA 0.06 0.02 0.33 -0.75 4.34 4.00 3ml0B1 ALA 40 HB3 0.14 0.06 0.04 -0.04 1.41 1.61 3ml0B1 GLY 41 H 0.04 0.03 -0.26 -0.55 8.43 7.69 3ml0B1 GLY 41 HA2 -0.06 -0.02 0.29 -0.51 4.01 3.70 3ml0B1 GLY 41 HA3 -0.19 0.16 0.64 -0.51 4.01 4.12 3ml0B1 PHE 42 H 0.19 0.37 -0.60 -0.55 8.34 7.75 3ml0B1 PHE 42 HA 0.03 0.11 0.50 -0.75 4.62 4.51 3ml0B1 PHE 42 HB2 0.01 0.12 -0.08 -0.04 3.15 3.16 3ml0B1 PHE 42 HB3 0.00 -0.02 -0.09 -0.04 3.06 2.91 3ml0B1 PHE 42 HD2 0.01 0.04 -0.07 -0.04 7.28 7.21 3ml0B1 PHE 42 HE2 -0.02 0.07 -0.04 -0.04 7.38 7.35 3ml0B1 PHE 42 HZ -0.01 -0.05 -0.11 -0.04 7.32 7.11 3ml0B1 ASP 43 H 0.19 0.20 0.04 -0.55 8.40 8.29 3ml0B1 ASP 43 HA 0.15 0.12 0.66 -0.75 4.63 4.81 3ml0B1 ASP 43 HB2 0.17 -0.03 -0.15 -0.04 2.71 2.66 3ml0B1 ASP 43 HB3 0.15 0.07 0.20 -0.04 2.70 3.08 3ml0B1 VAL 44 H -0.01 0.46 0.21 -0.55 8.24 8.35 3ml0B1 VAL 44 HA 0.08 0.26 1.04 -0.75 4.13 4.75 3ml0B1 VAL 44 HB 0.19 0.01 -0.02 -0.04 2.12 2.27 3ml0B1 VAL 44 HG13 0.40 -0.04 -0.10 -0.04 0.97 1.19 3ml0B1 VAL 44 HG23 0.05 -0.03 -0.05 -0.04 0.95 0.89 3ml0B1 VAL 45 H -0.18 0.51 0.37 -0.55 8.24 8.39 3ml0B1 VAL 45 HA -0.21 0.14 0.86 -0.75 4.13 4.17 3ml0B1 VAL 45 HB -0.11 0.11 -0.09 -0.04 2.12 1.99 3ml0B1 VAL 45 HG13 -0.34 -0.02 0.02 -0.04 0.97 0.60 3ml0B1 VAL 45 HG23 -0.20 0.03 -0.06 -0.04 0.95 0.68 3ml0B1 GLY 46 H -0.24 0.50 0.28 -0.55 8.43 8.43 3ml0B1 GLY 46 HA2 -0.58 -0.06 0.33 -0.51 4.01 3.18 3ml0B1 GLY 46 HA3 -0.36 0.20 0.88 -0.51 4.01 4.22 3ml0B1 ASN 47 H 0.14 0.68 0.36 -0.55 8.53 9.16 3ml0B1 ASN 47 HA 0.05 0.21 0.92 -0.75 4.76 5.19 3ml0B1 ASN 47 HB2 0.12 0.01 -0.33 -0.04 2.88 2.64 3ml0B1 ASN 47 HB3 0.08 -0.06 -0.25 -0.04 2.79 2.52 3ml0B1 ASN 47 HD21 0.16 -0.02 -0.19 -0.04 7.03 6.95 3ml0B1 ASN 47 HD22 0.17 -0.03 -0.23 -0.04 7.74 7.60 3ml0B1 THR 48 H 0.09 0.72 0.28 -0.55 8.28 8.83 3ml0B1 THR 48 HA 0.04 0.05 0.90 -0.75 4.39 4.63 3ml0B1 THR 48 HB -0.02 -0.19 0.02 -0.04 4.32 4.09 3ml0B1 THR 48 HG23 -0.01 0.11 0.04 -0.04 1.22 1.32 3ml0B1 PRO 49 HA -0.09 0.15 0.48 -0.51 4.44 4.48 3ml0B1 PRO 49 HB2 -0.08 0.02 -0.06 -0.04 2.28 2.12 3ml0B1 PRO 49 HB3 -0.01 0.00 0.03 -0.04 2.02 2.01 3ml0B1 PRO 49 HG2 0.26 0.01 0.02 -0.04 2.03 2.27 3ml0B1 PRO 49 HG3 0.14 0.05 0.01 -0.04 2.03 2.20 3ml0B1 PRO 49 HD2 -0.08 0.01 0.24 -0.04 3.68 3.81 3ml0B1 PRO 49 HD3 0.46 0.14 0.10 -0.04 3.65 4.30 3ml0B1 PHE 50 H -0.80 0.51 0.33 -0.55 8.34 7.82 3ml0B1 PHE 50 HA -0.41 0.08 0.37 -0.75 4.62 3.90 3ml0B1 PHE 50 HB2 -1.09 0.04 -0.21 -0.04 3.15 1.85 3ml0B1 PHE 50 HB3 -0.50 -0.29 0.20 -0.04 3.06 2.43 3ml0B1 PHE 50 HD2 -0.27 -0.01 -0.03 -0.04 7.28 6.93 3ml0B1 PHE 50 HE2 0.10 -0.01 0.01 -0.04 7.38 7.44 3ml0B1 PHE 50 HZ 0.26 -0.09 0.02 -0.04 7.32 7.47 3ml0B1 ALA 51 H -0.26 0.07 0.04 -0.55 8.40 7.70 3ml0B1 ALA 51 HA -0.24 0.23 0.56 -0.75 4.34 4.14 3ml0B1 ALA 51 HB3 -0.19 -0.01 0.04 -0.04 1.41 1.21 3ml0B1 TYR 52 H -0.30 0.35 -0.03 -0.55 8.29 7.76 3ml0B1 TYR 52 HA -0.10 0.16 0.90 -0.75 4.56 4.76 3ml0B1 TYR 52 HB2 -0.18 0.10 -0.00 -0.04 3.06 2.94 3ml0B1 TYR 52 HB3 -0.16 -0.08 0.05 -0.04 2.98 2.75 3ml0B1 TYR 52 HD2 -0.19 0.01 -0.11 -0.04 7.15 6.82 3ml0B1 TYR 52 HE2 -0.20 -0.04 -0.10 -0.04 6.85 6.47 3ml0B1 PRO 53 HA -0.06 0.08 0.38 -0.51 4.44 4.33 3ml0B1 PRO 53 HB2 -0.05 0.00 -0.07 -0.04 2.28 2.11 3ml0B1 PRO 53 HB3 -0.07 0.01 0.05 -0.04 2.02 1.96 3ml0B1 PRO 53 HG2 -0.02 -0.00 0.04 -0.04 2.03 2.00 3ml0B1 PRO 53 HG3 -0.03 0.05 0.03 -0.04 2.03 2.04 3ml0B1 PRO 53 HD2 0.01 0.05 0.18 -0.04 3.68 3.88 3ml0B1 PRO 53 HD3 0.04 0.23 0.21 -0.04 3.65 4.08 3ml0B1 ILE 54 H -0.03 -0.04 -0.49 -0.55 8.25 7.14 3ml0B1 ILE 54 HA -0.08 0.13 0.55 -0.75 4.18 4.03 3ml0B1 ILE 54 HB -0.15 0.10 -0.17 -0.04 1.89 1.63 3ml0B1 ILE 54 HG12 -0.19 -0.11 -0.12 -0.04 1.49 1.04 3ml0B1 ILE 54 HG13 -0.30 0.00 -0.48 -0.04 1.21 0.39 3ml0B1 ILE 54 HG23 -0.04 -0.00 -0.12 -0.04 0.93 0.73 3ml0B1 ILE 54 HD13 -0.87 0.02 -0.14 -0.04 0.88 -0.15 3ml0B1 VAL 55 H -0.01 0.23 -0.01 -0.55 8.24 7.91 3ml0B1 VAL 55 HA 0.00 0.16 0.76 -0.75 4.13 4.29 3ml0B1 VAL 55 HB 0.24 0.00 -0.30 -0.04 2.12 2.01 3ml0B1 VAL 55 HG13 0.02 0.01 -0.33 -0.04 0.97 0.64 3ml0B1 VAL 55 HG23 0.32 -0.01 -0.08 -0.04 0.95 1.14 3ml0B1 LEU 56 H -0.18 0.15 0.04 -0.55 8.37 7.84 3ml0B1 LEU 56 HA 0.05 0.13 0.46 -0.75 4.35 4.23 3ml0B1 LEU 56 HB2 -0.84 -0.02 0.17 -0.04 1.64 0.91 3ml0B1 LEU 56 HB3 -1.40 0.01 -0.08 -0.04 1.64 0.14 3ml0B1 LEU 56 HG -0.74 0.03 -0.05 -0.04 1.64 0.84 3ml0B1 LEU 56 HD13 -0.46 -0.02 -0.10 -0.04 0.93 0.30 3ml0B1 LEU 56 HD23 -0.02 -0.01 -0.04 -0.04 0.89 0.78 3ml0B1 PHE 57 H -0.07 0.31 0.05 -0.55 8.34 8.08 3ml0B1 PHE 57 HA 0.07 0.40 1.03 -0.75 4.62 5.36 3ml0B1 PHE 57 HB2 0.13 -0.06 0.16 -0.04 3.15 3.33 3ml0B1 PHE 57 HB3 0.10 -0.02 0.10 -0.04 3.06 3.19 3ml0B1 PHE 57 HD2 0.22 0.05 -0.10 -0.04 7.28 7.40 3ml0B1 PHE 57 HE2 0.34 -0.00 -0.08 -0.04 7.38 7.60 3ml0B1 PHE 57 HZ 0.60 -0.01 -0.07 -0.04 7.32 7.80 3ml0B1 GLY 58 H -0.67 0.51 0.28 -0.55 8.43 8.00 3ml0B1 GLY 58 HA2 -0.32 -0.04 0.46 -0.51 4.01 3.60 3ml0B1 GLY 58 HA3 -0.50 0.12 0.55 -0.51 4.01 3.67 3ml0B1 THR 59 H -0.66 0.68 0.44 -0.55 8.28 8.18 3ml0B1 THR 59 HA -0.86 0.32 0.98 -0.75 4.39 4.07 3ml0B1 THR 59 HB -0.21 0.03 -0.13 -0.04 4.32 3.97 3ml0B1 THR 59 HG23 -0.24 -0.00 -0.06 -0.04 1.22 0.88 3ml0B1 ASN 60 H 0.18 0.41 0.28 -0.55 8.53 8.86 3ml0B1 ASN 60 HA 0.12 0.34 1.11 -0.75 4.76 5.58 3ml0B1 ASN 60 HB2 0.22 0.05 0.24 -0.04 2.88 3.34 3ml0B1 ASN 60 HB3 0.49 0.04 0.08 -0.04 2.79 3.36 3ml0B1 ASN 60 HD21 0.20 0.19 0.08 -0.04 7.03 7.46 3ml0B1 ASN 60 HD22 0.17 0.17 0.08 -0.04 7.74 8.12 3ml0B1 SER 61 H 0.07 0.09 -0.21 -0.55 8.46 7.87 3ml0B1 SER 61 HA 0.13 -0.03 0.25 -0.75 4.49 4.08 3ml0B1 SER 61 HB2 0.10 0.25 0.24 -0.04 3.95 4.51 3ml0B1 SER 61 HB3 0.09 -0.08 0.12 -0.04 3.93 4.01 3ml0B1 GLU 62 H 0.18 0.02 -0.68 -0.55 8.60 7.56 3ml0B1 GLU 62 HA 0.04 0.16 0.94 -0.75 4.29 4.67 3ml0B1 GLU 62 HB2 0.14 0.09 0.13 -0.04 2.09 2.41 3ml0B1 GLU 62 HB3 0.09 -0.02 0.09 -0.04 1.99 2.11 3ml0B1 GLU 62 HG2 0.10 0.09 -0.11 -0.04 2.34 2.38 3ml0B1 GLU 62 HG3 0.09 0.03 0.03 -0.04 2.34 2.45 3ml0B1 ILE 63 H 0.23 0.11 0.17 -0.55 8.25 8.21 3ml0B1 ILE 63 HA -0.06 0.22 0.97 -0.75 4.18 4.55 3ml0B1 ILE 63 HB 0.01 0.14 -0.03 -0.04 1.89 1.96 3ml0B1 ILE 63 HG12 0.26 -0.08 -0.28 -0.04 1.49 1.34 3ml0B1 ILE 63 HG13 0.29 -0.13 0.08 -0.04 1.21 1.41 3ml0B1 ILE 63 HG23 -0.02 -0.05 -0.27 -0.04 0.93 0.55 3ml0B1 ILE 63 HD13 0.49 0.05 -0.17 -0.04 0.88 1.21 3ml0B1 ALA 64 H 0.15 0.67 0.35 -0.55 8.40 9.02 3ml0B1 ALA 64 HA -0.23 0.21 1.09 -0.75 4.34 4.66 3ml0B1 ALA 64 HB3 0.05 -0.03 0.06 -0.04 1.41 1.46 3ml0B1 TRP 65 H -0.36 0.42 0.32 -0.55 7.97 7.80 3ml0B1 TRP 65 HA 0.22 0.13 0.56 -0.75 4.62 4.77 3ml0B1 TRP 65 HB2 0.21 0.07 0.16 -0.04 3.23 3.62 3ml0B1 TRP 65 HB3 0.27 0.05 0.02 -0.04 3.23 3.52 3ml0B1 TRP 65 HD1 0.15 0.37 -0.13 -0.04 7.22 7.56 3ml0B1 TRP 65 HE1 0.03 0.23 -0.42 -0.04 10.20 10.00 3ml0B1 TRP 65 HE3 0.13 -0.00 -0.50 -0.04 7.59 7.18 3ml0B1 TRP 65 HZ2 0.01 -0.05 -0.22 -0.04 7.44 7.14 3ml0B1 TRP 65 HZ3 0.08 -0.02 0.05 -0.04 7.13 7.21 3ml0B1 TRP 65 HH2 0.04 -0.03 -0.18 -0.04 7.19 6.98 3ml0B1 GLY 66 H 0.56 0.07 0.15 -0.55 8.43 8.66 3ml0B1 GLY 66 HA2 0.50 0.20 0.92 -0.51 4.01 5.12 3ml0B1 GLY 66 HA3 0.29 -0.06 0.34 -0.51 4.01 4.08 3ml0B1 ALA 67 H 0.49 0.22 0.17 -0.55 8.40 8.72 3ml0B1 ALA 67 HA 0.84 0.27 0.51 -0.75 4.34 5.21 3ml0B1 ALA 67 HB3 0.86 0.04 0.03 -0.04 1.41 2.30 3ml0B1 THR 68 H 0.54 0.28 0.21 -0.55 8.28 8.76 3ml0B1 THR 68 HA 0.27 0.14 0.62 -0.75 4.39 4.66 3ml0B1 THR 68 HB 0.24 -0.07 0.18 -0.04 4.32 4.63 3ml0B1 THR 68 HG23 0.19 -0.00 -0.27 -0.04 1.22 1.09 3ml0B1 ALA 69 H 0.18 0.18 0.15 -0.55 8.40 8.36 3ml0B1 ALA 69 HA 0.21 0.07 0.67 -0.75 4.34 4.54 3ml0B1 ALA 69 HB3 0.13 0.03 0.08 -0.04 1.41 1.60 3ml0B1 GLY 70 H 0.15 0.13 0.17 -0.55 8.43 8.33 3ml0B1 GLY 70 HA2 0.07 0.03 0.15 -0.51 4.01 3.75 3ml0B1 GLY 70 HA3 0.09 0.16 0.10 -0.51 4.01 3.85 3ml0B1 PRO 71 HA 0.11 0.14 0.65 -0.51 4.44 4.83 3ml0B1 PRO 71 HB2 0.06 -0.04 0.12 -0.04 2.28 2.38 3ml0B1 PRO 71 HB3 0.09 0.17 -0.03 -0.04 2.02 2.20 3ml0B1 PRO 71 HG2 0.05 -0.02 -0.06 -0.04 2.03 1.96 3ml0B1 PRO 71 HG3 0.08 0.06 -0.06 -0.04 2.03 2.06 3ml0B1 PRO 71 HD2 0.04 0.08 -0.01 -0.04 3.68 3.75 3ml0B1 PRO 71 HD3 0.07 0.14 0.05 -0.04 3.65 3.88 3ml0B1 GLN 72 H 0.13 0.10 -0.24 -0.55 8.47 7.91 3ml0B1 GLN 72 HA 0.16 0.21 0.93 -0.75 4.36 4.90 3ml0B1 GLN 72 HB2 0.03 -0.03 -0.07 -0.04 2.15 2.04 3ml0B1 GLN 72 HB3 0.04 0.05 -0.07 -0.04 2.02 2.00 3ml0B1 GLN 72 HG2 0.05 0.04 -0.04 -0.04 2.40 2.41 3ml0B1 GLN 72 HG3 0.03 -0.05 -0.26 -0.04 2.39 2.07 3ml0B1 GLN 72 HE21 -0.11 0.13 0.00 -0.04 6.97 6.96 3ml0B1 GLN 72 HE22 -0.06 -0.07 -0.15 -0.04 7.69 7.37 3ml0B1 ASP 73 H 0.09 0.21 0.13 -0.55 8.40 8.28 3ml0B1 ASP 73 HA 0.12 0.02 0.67 -0.75 4.63 4.68 3ml0B1 ASP 73 HB2 0.07 -0.04 0.13 -0.04 2.71 2.83 3ml0B1 ASP 73 HB3 0.07 0.07 0.14 -0.04 2.70 2.94 3ml0B1 VAL 74 H 0.16 -0.00 0.29 -0.55 8.24 8.14 3ml0B1 VAL 74 HA 0.10 0.30 0.91 -0.75 4.13 4.69 3ml0B1 VAL 74 HB 0.36 -0.15 0.15 -0.04 2.12 2.43 3ml0B1 VAL 74 HG13 0.11 0.07 -0.23 -0.04 0.97 0.88 3ml0B1 VAL 74 HG23 0.27 -0.00 0.06 -0.04 0.95 1.24 3ml0B1 VAL 75 H 0.19 0.00 0.22 -0.55 8.24 8.10 3ml0B1 VAL 75 HA 0.25 0.22 1.10 -0.75 4.13 4.95 3ml0B1 VAL 75 HB 0.15 -0.01 0.13 -0.04 2.12 2.35 3ml0B1 VAL 75 HG13 0.11 0.02 -0.20 -0.04 0.97 0.85 3ml0B1 VAL 75 HG23 0.33 -0.03 -0.05 -0.04 0.95 1.16 3ml0B1 ASP 76 H 0.25 0.62 0.31 -0.55 8.40 9.04 3ml0B1 ASP 76 HA 0.00 0.18 0.91 -0.75 4.63 4.97 3ml0B1 ASP 76 HB2 0.00 -0.00 0.03 -0.04 2.71 2.70 3ml0B1 ASP 76 HB3 -0.42 0.00 -0.07 -0.04 2.70 2.17 3ml0B1 ILE 77 H -0.15 0.22 0.13 -0.55 8.25 7.91 3ml0B1 ILE 77 HA -0.07 0.29 1.11 -0.75 4.18 4.75 3ml0B1 ILE 77 HB -0.07 0.00 0.09 -0.04 1.89 1.88 3ml0B1 ILE 77 HG12 -0.01 0.07 -0.14 -0.04 1.49 1.37 3ml0B1 ILE 77 HG13 -0.02 -0.04 -0.24 -0.04 1.21 0.87 3ml0B1 ILE 77 HG23 0.04 -0.01 -0.22 -0.04 0.93 0.70 3ml0B1 ILE 77 HD13 -0.04 -0.00 -0.10 -0.04 0.88 0.69 3ml0B1 TYR 78 H -0.02 0.49 0.27 -0.55 8.29 8.48 3ml0B1 TYR 78 HA -0.19 0.29 0.92 -0.75 4.56 4.82 3ml0B1 TYR 78 HB2 -0.70 -0.09 0.07 -0.04 3.06 2.30 3ml0B1 TYR 78 HB3 -0.61 -0.02 -0.12 -0.04 2.98 2.18 3ml0B1 TYR 78 HD2 -0.37 0.04 -0.25 -0.04 7.15 6.53 3ml0B1 TYR 78 HE2 -0.54 0.16 -0.04 -0.04 6.85 6.38 3ml0B1 GLN 79 H -0.03 0.66 0.23 -0.55 8.47 8.79 3ml0B1 GLN 79 HA -0.26 0.25 1.01 -0.75 4.36 4.61 3ml0B1 GLN 79 HB2 -0.30 0.02 -0.06 -0.04 2.15 1.76 3ml0B1 GLN 79 HB3 -0.07 -0.01 -0.05 -0.04 2.02 1.85 3ml0B1 GLN 79 HG2 0.01 0.15 -0.09 -0.04 2.40 2.43 3ml0B1 GLN 79 HG3 -0.02 -0.18 0.17 -0.04 2.39 2.31 3ml0B1 GLN 79 HE21 0.01 0.01 -0.05 -0.04 6.97 6.90 3ml0B1 GLN 79 HE22 0.01 -0.08 -0.07 -0.04 7.69 7.51 3ml0B1 GLU 80 H -0.21 0.64 0.37 -0.55 8.60 8.86 3ml0B1 GLU 80 HA 0.07 0.27 0.83 -0.75 4.29 4.71 3ml0B1 GLU 80 HB2 -0.15 -0.02 0.17 -0.04 2.09 2.06 3ml0B1 GLU 80 HB3 0.12 -0.01 -0.04 -0.04 1.99 2.01 3ml0B1 GLU 80 HG2 -0.45 -0.07 -0.04 -0.04 2.34 1.74 3ml0B1 GLU 80 HG3 0.04 0.20 0.04 -0.04 2.34 2.58 3ml0B1 LYS 81 H 0.19 0.28 0.26 -0.55 8.42 8.60 3ml0B1 LYS 81 HA 0.06 0.20 0.77 -0.75 4.32 4.59 3ml0B1 LYS 81 HB2 0.08 -0.03 0.19 -0.04 1.87 2.07 3ml0B1 LYS 81 HB3 0.18 -0.09 0.28 -0.04 1.79 2.12 3ml0B1 LYS 81 HG2 0.07 0.10 0.00 -0.04 1.46 1.60 3ml0B1 LYS 81 HG3 0.01 0.07 0.09 -0.04 1.46 1.59 3ml0B1 LYS 81 HD2 -0.10 -0.04 0.04 -0.04 1.69 1.54 3ml0B1 LYS 81 HD3 -0.28 -0.05 0.04 -0.04 1.68 1.35 3ml0B1 LYS 81 HE2 -0.06 0.04 0.02 -0.04 2.99 2.96 3ml0B1 LYS 81 HE3 -0.14 -0.04 0.02 -0.04 2.99 2.78 3ml0B1 LEU 82 H 0.07 0.51 0.32 -0.55 8.37 8.73 3ml0B1 LEU 82 HA 0.26 0.07 0.54 -0.75 4.35 4.47 3ml0B1 LEU 82 HB2 0.05 0.00 -0.16 -0.04 1.64 1.49 3ml0B1 LEU 82 HB3 0.07 0.11 -0.01 -0.04 1.64 1.77 3ml0B1 LEU 82 HG -0.04 -0.05 -0.08 -0.04 1.64 1.43 3ml0B1 LEU 82 HD13 -0.05 -0.04 -0.25 -0.04 0.93 0.56 3ml0B1 LEU 82 HD23 0.07 0.03 -0.08 -0.04 0.89 0.88 3ml0B1 ASN 83 H 0.04 0.52 0.28 -0.55 8.53 8.82 3ml0B1 ASN 83 HA -0.28 0.11 0.60 -0.75 4.76 4.44 3ml0B1 ASN 83 HB2 -0.85 0.01 0.08 -0.04 2.88 2.08 3ml0B1 ASN 83 HB3 -0.35 0.13 0.28 -0.04 2.79 2.81 3ml0B1 ASN 83 HD21 -1.26 0.00 0.00 -0.04 7.03 5.73 3ml0B1 ASN 83 HD22 -2.67 0.01 -0.03 -0.04 7.74 5.01 3ml0B1 PRO 84 HA -0.01 0.15 0.37 -0.51 4.44 4.44 3ml0B1 PRO 84 HB2 -0.02 0.00 0.00 -0.04 2.28 2.23 3ml0B1 PRO 84 HB3 0.01 0.08 0.11 -0.04 2.02 2.17 3ml0B1 PRO 84 HG2 -0.04 -0.04 0.05 -0.04 2.03 1.96 3ml0B1 PRO 84 HG3 0.03 0.05 0.08 -0.04 2.03 2.15 3ml0B1 PRO 84 HD2 -0.12 -0.01 0.26 -0.04 3.68 3.78 3ml0B1 PRO 84 HD3 0.09 0.31 0.24 -0.04 3.65 4.25 3ml0B1 SER 85 H -0.17 -0.05 -0.41 -0.55 8.46 7.28 3ml0B1 SER 85 HA -0.07 0.21 0.81 -0.75 4.49 4.69 3ml0B1 SER 85 HB2 -0.10 0.01 -0.02 -0.04 3.95 3.80 3ml0B1 SER 85 HB3 -0.17 -0.05 0.02 -0.04 3.93 3.69 3ml0B1 ARG 86 H -0.20 0.05 -0.05 -0.55 8.46 7.70 3ml0B1 ARG 86 HA -0.09 0.18 0.93 -0.75 4.34 4.61 3ml0B1 ARG 86 HB2 -0.12 0.07 -0.08 -0.04 1.90 1.73 3ml0B1 ARG 86 HB3 -0.20 -0.02 0.08 -0.04 1.80 1.62 3ml0B1 ARG 86 HG2 -0.08 -0.12 -0.15 -0.04 1.67 1.28 3ml0B1 ARG 86 HG3 -0.07 -0.08 0.03 -0.04 1.67 1.52 3ml0B1 ARG 86 HD2 -0.02 0.01 -0.05 -0.04 3.22 3.12 3ml0B1 ARG 86 HD3 -0.05 0.06 -0.02 -0.04 3.22 3.17 3ml0B1 ALA 87 H -0.08 0.16 0.13 -0.55 8.40 8.07 3ml0B1 ALA 87 HA 0.02 0.22 0.43 -0.75 4.34 4.25 3ml0B1 ALA 87 HB3 -0.06 0.01 0.05 -0.04 1.41 1.37 3ml0B1 ASP 88 H -0.11 0.03 -0.11 -0.55 8.40 7.66 3ml0B1 ASP 88 HA -0.29 0.18 0.54 -0.75 4.63 4.31 3ml0B1 ASP 88 HB2 0.09 0.02 0.15 -0.04 2.71 2.92 3ml0B1 ASP 88 HB3 -0.29 0.00 0.03 -0.04 2.70 2.41 3ml0B1 GLN 89 H -0.02 0.20 -0.43 -0.55 8.47 7.67 3ml0B1 GLN 89 HA 0.10 0.38 1.09 -0.75 4.36 5.18 3ml0B1 GLN 89 HB2 -0.17 -0.03 0.05 -0.04 2.15 1.96 3ml0B1 GLN 89 HB3 -0.01 -0.00 -0.05 -0.04 2.02 1.91 3ml0B1 GLN 89 HG2 0.01 0.09 -0.27 -0.04 2.40 2.19 3ml0B1 GLN 89 HG3 -0.04 -0.10 -0.20 -0.04 2.39 2.01 3ml0B1 GLN 89 HE21 0.00 0.01 -0.11 -0.04 6.97 6.83 3ml0B1 GLN 89 HE22 0.01 0.00 -0.20 -0.04 7.69 7.47 3ml0B1 TYR 90 H -0.07 0.54 0.34 -0.55 8.29 8.55 3ml0B1 TYR 90 HA 0.39 0.24 0.87 -0.75 4.56 5.31 3ml0B1 TYR 90 HB2 0.15 0.01 -0.10 -0.04 3.06 3.08 3ml0B1 TYR 90 HB3 0.09 0.01 -0.22 -0.04 2.98 2.82 3ml0B1 TYR 90 HD2 0.09 0.10 -0.27 -0.04 7.15 7.03 3ml0B1 TYR 90 HE2 -0.17 0.04 -0.22 -0.04 6.85 6.46 3ml0B1 TRP 91 H 0.59 0.62 0.22 -0.55 7.97 8.86 3ml0B1 TRP 91 HA -0.34 0.08 0.65 -0.75 4.62 4.25 3ml0B1 TRP 91 HB2 -0.52 0.04 0.11 -0.04 3.23 2.81 3ml0B1 TRP 91 HB3 -0.06 -0.06 0.31 -0.04 3.23 3.38 3ml0B1 TRP 91 HD1 -0.10 -0.12 -0.03 -0.04 7.22 6.93 3ml0B1 TRP 91 HE1 -0.17 0.01 0.00 -0.04 10.20 10.00 3ml0B1 TRP 91 HE3 -3.00 -0.03 -0.12 -0.04 7.59 4.40 3ml0B1 TRP 91 HZ2 -0.21 0.03 0.02 -0.04 7.44 7.23 3ml0B1 TRP 91 HZ3 -0.80 -0.05 -0.06 -0.04 7.13 6.17 3ml0B1 TRP 91 HH2 -0.26 -0.03 -0.00 -0.04 7.19 6.86 3ml0B1 PHE 92 H -0.48 0.49 0.17 -0.55 8.34 7.96 3ml0B1 PHE 92 HA -0.07 0.06 0.76 -0.75 4.62 4.61 3ml0B1 PHE 92 HB2 0.25 -0.02 -0.28 -0.04 3.15 3.07 3ml0B1 PHE 92 HB3 -0.19 0.01 0.03 -0.04 3.06 2.87 3ml0B1 PHE 92 HD2 -0.01 0.00 -0.21 -0.04 7.28 7.03 3ml0B1 PHE 92 HE2 -0.11 -0.02 -0.12 -0.04 7.38 7.09 3ml0B1 PHE 92 HZ -0.20 0.04 -0.10 -0.04 7.32 7.02 3ml0B1 ASN 93 H -0.38 0.90 0.18 -0.55 8.53 8.68 3ml0B1 ASN 93 HA -0.36 0.01 0.45 -0.75 4.76 4.11 3ml0B1 ASN 93 HB2 -0.75 0.15 -0.34 -0.04 2.88 1.90 3ml0B1 ASN 93 HB3 -0.41 -0.02 0.23 -0.04 2.79 2.55 3ml0B1 ASN 93 HD21 -0.35 0.01 -0.02 -0.04 7.03 6.63 3ml0B1 ASN 93 HD22 -0.48 0.02 -0.05 -0.04 7.74 7.19 3ml0B1 ASN 94 H -0.46 0.30 0.19 -0.55 8.53 8.02 3ml0B1 ASN 94 HA -0.82 -0.02 0.51 -0.75 4.76 3.68 3ml0B1 ASN 94 HB2 -0.23 -0.05 -0.05 -0.04 2.88 2.50 3ml0B1 ASN 94 HB3 -0.23 -0.05 0.02 -0.04 2.79 2.49 3ml0B1 ASN 94 HD21 -0.03 -0.03 -0.01 -0.04 7.03 6.92 3ml0B1 ASN 94 HD22 -0.12 -0.07 -0.09 -0.04 7.74 7.42 3ml0B1 ALA 95 H -0.26 0.08 0.06 -0.55 8.40 7.73 3ml0B1 ALA 95 HA -1.13 0.10 0.31 -0.75 4.34 2.87 3ml0B1 ALA 95 HB3 -0.39 0.00 0.12 -0.04 1.41 1.10 3ml0B1 TRP 96 H -0.08 0.07 0.15 -0.55 7.97 7.56 3ml0B1 TRP 96 HA -0.23 0.23 0.72 -0.75 4.62 4.59 3ml0B1 TRP 96 HB2 -0.06 -0.03 0.05 -0.04 3.23 3.15 3ml0B1 TRP 96 HB3 -0.06 0.00 -0.02 -0.04 3.23 3.12 3ml0B1 TRP 96 HD1 0.06 -0.01 0.01 -0.04 7.22 7.24 3ml0B1 TRP 96 HE1 0.24 0.01 -0.03 -0.04 10.20 10.38 3ml0B1 TRP 96 HE3 0.11 0.03 -0.52 -0.04 7.59 7.17 3ml0B1 TRP 96 HZ2 0.14 0.00 -0.02 -0.04 7.44 7.52 3ml0B1 TRP 96 HZ3 0.25 0.22 -0.20 -0.04 7.13 7.35 3ml0B1 TRP 96 HH2 0.10 0.12 -0.12 -0.04 7.19 7.26 3ml0B1 ARG 97 H -0.08 0.43 0.32 -0.55 8.46 8.57 3ml0B1 ARG 97 HA -0.10 0.13 0.88 -0.75 4.34 4.49 3ml0B1 ARG 97 HB2 -0.33 0.05 -0.13 -0.04 1.90 1.45 3ml0B1 ARG 97 HB3 -1.14 -0.05 -0.01 -0.04 1.80 0.56 3ml0B1 ARG 97 HG2 -0.06 0.09 -0.01 -0.04 1.67 1.65 3ml0B1 ARG 97 HG3 -0.07 0.02 0.09 -0.04 1.67 1.67 3ml0B1 ARG 97 HD2 0.07 -0.09 -0.06 -0.04 3.22 3.10 3ml0B1 ARG 97 HD3 0.06 0.00 -0.03 -0.04 3.22 3.21 3ml0B1 THR 98 H -0.02 0.16 0.15 -0.55 8.28 8.02 3ml0B1 THR 98 HA 0.08 0.15 0.80 -0.75 4.39 4.66 3ml0B1 THR 98 HB 0.07 0.02 0.06 -0.04 4.32 4.43 3ml0B1 THR 98 HG23 0.11 0.04 -0.02 -0.04 1.22 1.32 3ml0B1 MET 99 H 0.25 0.47 0.32 -0.55 8.47 8.96 3ml0B1 MET 99 HA 0.32 0.11 0.60 -0.75 4.52 4.80 3ml0B1 MET 99 HB2 0.43 -0.05 0.17 -0.04 2.15 2.65 3ml0B1 MET 99 HB3 0.49 -0.05 0.05 -0.04 2.03 2.48 3ml0B1 MET 99 HG2 0.16 -0.03 -0.13 -0.04 2.63 2.60 3ml0B1 MET 99 HG3 0.43 0.07 -0.01 -0.04 2.56 3.01 3ml0B1 MET 99 HE3 -0.01 -0.02 -0.17 -0.04 2.10 1.86 3ml0B1 GLU 100 H 0.17 0.50 0.34 -0.55 8.60 9.06 3ml0B1 GLU 100 HA 0.09 0.10 0.82 -0.75 4.29 4.55 3ml0B1 GLU 100 HB2 0.05 0.01 0.10 -0.04 2.09 2.22 3ml0B1 GLU 100 HB3 0.02 0.01 -0.01 -0.04 1.99 1.98 3ml0B1 GLU 100 HG2 0.04 -0.00 0.01 -0.04 2.34 2.35 3ml0B1 GLU 100 HG3 0.07 0.04 -0.02 -0.04 2.34 2.38 3ml0B1 GLN 101 H -0.03 0.20 0.19 -0.55 8.47 8.29 3ml0B1 GLN 101 HA -0.20 0.42 1.03 -0.75 4.36 4.85 3ml0B1 GLN 101 HB2 -0.63 -0.03 -0.08 -0.04 2.15 1.37 3ml0B1 GLN 101 HB3 -0.71 -0.00 -0.20 -0.04 2.02 1.06 3ml0B1 GLN 101 HG2 -0.11 0.02 0.02 -0.04 2.40 2.29 3ml0B1 GLN 101 HG3 -0.18 -0.00 -0.04 -0.04 2.39 2.13 3ml0B1 GLN 101 HE21 -0.11 -0.01 -0.06 -0.04 6.97 6.75 3ml0B1 GLN 101 HE22 -0.11 -0.00 -0.06 -0.04 7.69 7.48 3ml0B1 ARG 102 H -0.19 0.46 0.29 -0.55 8.46 8.46 3ml0B1 ARG 102 HA -0.10 0.12 0.74 -0.75 4.34 4.35 3ml0B1 ARG 102 HB2 -0.06 0.02 0.04 -0.04 1.90 1.86 3ml0B1 ARG 102 HB3 -0.06 0.05 -0.07 -0.04 1.80 1.68 3ml0B1 ARG 102 HG2 -0.06 0.08 0.02 -0.04 1.67 1.67 3ml0B1 ARG 102 HG3 -0.06 -0.05 -0.07 -0.04 1.67 1.45 3ml0B1 ARG 102 HD2 -0.03 0.01 -0.07 -0.04 3.22 3.09 3ml0B1 ARG 102 HD3 -0.03 0.01 -0.08 -0.04 3.22 3.07 3ml0B1 LYS 103 H -0.08 0.17 0.15 -0.55 8.42 8.11 3ml0B1 LYS 103 HA -0.10 0.29 1.03 -0.75 4.32 4.78 3ml0B1 LYS 103 HB2 -0.06 -0.03 0.13 -0.04 1.87 1.87 3ml0B1 LYS 103 HB3 -0.06 0.04 -0.02 -0.04 1.79 1.71 3ml0B1 LYS 103 HG2 -0.12 0.06 -0.11 -0.04 1.46 1.24 3ml0B1 LYS 103 HG3 -0.12 -0.06 -0.12 -0.04 1.46 1.11 3ml0B1 LYS 103 HD2 -0.06 -0.01 -0.04 -0.04 1.69 1.54 3ml0B1 LYS 103 HD3 -0.06 0.02 -0.08 -0.04 1.68 1.52 3ml0B1 LYS 103 HE2 -0.10 -0.00 -0.11 -0.04 2.99 2.74 3ml0B1 LYS 103 HE3 -0.09 -0.01 -0.08 -0.04 2.99 2.77 3ml0B1 GLU 104 H -0.05 0.40 0.29 -0.55 8.60 8.70 3ml0B1 GLU 104 HA -0.03 0.15 0.92 -0.75 4.29 4.58 3ml0B1 GLU 104 HB2 -0.02 -0.01 0.08 -0.04 2.09 2.09 3ml0B1 GLU 104 HB3 -0.01 0.03 -0.07 -0.04 1.99 1.89 3ml0B1 GLU 104 HG2 -0.03 -0.03 -0.25 -0.04 2.34 1.99 3ml0B1 GLU 104 HG3 -0.01 0.02 -0.06 -0.04 2.34 2.24 3ml0B1 ARG 105 H -0.02 0.19 0.12 -0.55 8.46 8.20 3ml0B1 ARG 105 HA -0.02 0.22 0.93 -0.75 4.34 4.72 3ml0B1 ARG 105 HB2 -0.02 -0.02 -0.03 -0.04 1.90 1.79 3ml0B1 ARG 105 HB3 -0.01 -0.02 0.12 -0.04 1.80 1.84 3ml0B1 ARG 105 HG2 -0.01 -0.01 -0.22 -0.04 1.67 1.39 3ml0B1 ARG 105 HG3 -0.01 0.05 -0.17 -0.04 1.67 1.50 3ml0B1 ARG 105 HD2 -0.02 -0.01 -0.08 -0.04 3.22 3.07 3ml0B1 ARG 105 HD3 -0.01 -0.01 -0.05 -0.04 3.22 3.10 3ml0B1 ILE 106 H -0.01 0.73 0.30 -0.55 8.25 8.73 3ml0B1 ILE 106 HA -0.00 0.07 0.70 -0.75 4.18 4.19 3ml0B1 ILE 106 HB -0.00 0.03 0.15 -0.04 1.89 2.03 3ml0B1 ILE 106 HG12 0.00 0.02 -0.04 -0.04 1.49 1.43 3ml0B1 ILE 106 HG13 -0.00 -0.01 -0.11 -0.04 1.21 1.05 3ml0B1 ILE 106 HG23 0.00 -0.01 -0.18 -0.04 0.93 0.70 3ml0B1 ILE 106 HD13 -0.00 0.00 -0.12 -0.04 0.88 0.72 3ml0B1 GLN 107 H -0.00 0.18 0.19 -0.55 8.47 8.29 3ml0B1 GLN 107 HA -0.00 0.06 0.70 -0.75 4.36 4.36 3ml0B1 GLN 107 HB2 -0.00 0.03 0.08 -0.04 2.15 2.21 3ml0B1 GLN 107 HB3 -0.00 0.00 0.10 -0.04 2.02 2.08 3ml0B1 GLN 107 HG2 -0.00 0.02 -0.16 -0.04 2.40 2.22 3ml0B1 GLN 107 HG3 -0.00 -0.01 0.01 -0.04 2.39 2.35 3ml0B1 GLN 107 HE21 -0.00 -0.01 -0.01 -0.04 6.97 6.90 3ml0B1 GLN 107 HE22 -0.00 -0.00 -0.02 -0.04 7.69 7.62 3ml0B1 VAL 108 H -0.00 0.24 0.08 -0.55 8.24 8.02 3ml0B1 VAL 108 HA -0.00 0.16 0.91 -0.75 4.13 4.45 3ml0B1 VAL 108 HB 0.00 0.06 -0.09 -0.04 2.12 2.05 3ml0B1 VAL 108 HG13 0.00 0.03 -0.07 -0.04 0.97 0.89 3ml0B1 VAL 108 HG23 0.00 0.01 -0.21 -0.04 0.95 0.72 3ml0B1 ARG 109 H 0.00 0.18 0.12 -0.55 8.46 8.21 3ml0B1 ARG 109 HA -0.00 0.07 0.62 -0.75 4.34 4.28 3ml0B1 ARG 109 HB2 -0.00 0.02 0.10 -0.04 1.90 1.98 3ml0B1 ARG 109 HB3 0.00 0.02 0.14 -0.04 1.80 1.92 3ml0B1 ARG 109 HG2 0.00 0.02 -0.13 -0.04 1.67 1.52 3ml0B1 ARG 109 HG3 -0.00 -0.01 0.04 -0.04 1.67 1.66 3ml0B1 ARG 109 HD2 0.00 0.01 0.01 -0.04 3.22 3.20 3ml0B1 ARG 109 HD3 0.00 0.01 -0.01 -0.04 3.22 3.18 3ml0B1 GLY 110 H -0.00 0.17 0.18 -0.55 8.43 8.23 3ml0B1 GLY 110 HA2 0.00 -0.02 0.36 -0.51 4.01 3.85 3ml0B1 GLY 110 HA3 0.00 0.13 0.56 -0.51 4.01 4.19 3ml0B1 GLN 111 H 0.00 0.21 -0.65 -0.55 8.47 7.48 3ml0B1 GLN 111 HA -0.00 0.15 0.84 -0.75 4.36 4.59 3ml0B1 GLN 111 HB2 0.00 0.01 -0.12 -0.04 2.15 2.00 3ml0B1 GLN 111 HB3 0.00 -0.03 0.08 -0.04 2.02 2.03 3ml0B1 GLN 111 HG2 0.00 0.01 -0.05 -0.04 2.40 2.32 3ml0B1 GLN 111 HG3 0.00 -0.00 -0.34 -0.04 2.39 2.00 3ml0B1 GLN 111 HE21 0.00 -0.01 -0.03 -0.04 6.97 6.89 3ml0B1 GLN 111 HE22 0.00 0.01 -0.05 -0.04 7.69 7.60 3ml0B1 ALA 112 H -0.00 0.08 0.11 -0.55 8.40 8.04 3ml0B1 ALA 112 HA -0.00 0.08 0.58 -0.75 4.34 4.25 3ml0B1 ALA 112 HB3 -0.00 0.00 0.09 -0.04 1.41 1.46 3ml0B1 ASP 113 H -0.00 0.06 0.16 -0.55 8.40 8.07 3ml0B1 ASP 113 HA -0.00 0.11 0.60 -0.75 4.63 4.58 3ml0B1 ASP 113 HB2 -0.01 -0.06 0.09 -0.04 2.71 2.69 3ml0B1 ASP 113 HB3 -0.01 0.07 -0.09 -0.04 2.70 2.64 3ml0B1 ARG 114 H -0.00 0.49 0.32 -0.55 8.46 8.72 3ml0B1 ARG 114 HA -0.00 0.10 0.83 -0.75 4.34 4.52 3ml0B1 ARG 114 HB2 0.00 -0.01 0.13 -0.04 1.90 1.98 3ml0B1 ARG 114 HB3 0.00 0.02 0.00 -0.04 1.80 1.78 3ml0B1 ARG 114 HG2 0.00 -0.01 -0.04 -0.04 1.67 1.58 3ml0B1 ARG 114 HG3 0.00 0.11 -0.05 -0.04 1.67 1.70 3ml0B1 ARG 114 HD2 0.00 -0.01 -0.03 -0.04 3.22 3.15 3ml0B1 ARG 114 HD3 0.01 -0.01 -0.02 -0.04 3.22 3.16 3ml0B1 GLU 115 H -0.01 0.18 0.21 -0.55 8.60 8.44 3ml0B1 GLU 115 HA -0.02 0.26 1.05 -0.75 4.29 4.83 3ml0B1 GLU 115 HB2 -0.02 -0.00 -0.06 -0.04 2.09 1.97 3ml0B1 GLU 115 HB3 -0.02 -0.03 0.04 -0.04 1.99 1.95 3ml0B1 GLU 115 HG2 -0.04 0.04 -0.09 -0.04 2.34 2.22 3ml0B1 GLU 115 HG3 -0.03 0.03 -0.09 -0.04 2.34 2.21 3ml0B1 MET 116 H -0.03 0.52 0.35 -0.55 8.47 8.76 3ml0B1 MET 116 HA -0.02 0.14 0.78 -0.75 4.52 4.67 3ml0B1 MET 116 HB2 0.00 0.01 0.11 -0.04 2.15 2.23 3ml0B1 MET 116 HB3 0.00 0.04 -0.13 -0.04 2.03 1.90 3ml0B1 MET 116 HG2 -0.01 0.05 -0.01 -0.04 2.63 2.62 3ml0B1 MET 116 HG3 -0.02 -0.08 -0.16 -0.04 2.56 2.25 3ml0B1 MET 116 HE3 0.01 -0.01 -0.07 -0.04 2.10 1.98 3ml0B1 THR 117 H -0.05 0.21 0.18 -0.55 8.28 8.07 3ml0B1 THR 117 HA -0.19 0.25 1.03 -0.75 4.39 4.72 3ml0B1 THR 117 HB -0.66 0.01 -0.09 -0.04 4.32 3.54 3ml0B1 THR 117 HG23 -0.19 -0.00 -0.18 -0.04 1.22 0.80 3ml0B1 ILE 118 H -0.22 0.56 0.30 -0.55 8.25 8.34 3ml0B1 ILE 118 HA -0.01 0.15 1.00 -0.75 4.18 4.57 3ml0B1 ILE 118 HB -0.06 -0.02 0.18 -0.04 1.89 1.96 3ml0B1 ILE 118 HG12 0.02 0.06 -0.04 -0.04 1.49 1.49 3ml0B1 ILE 118 HG13 -0.04 -0.11 -0.28 -0.04 1.21 0.75 3ml0B1 ILE 118 HG23 0.04 0.03 -0.05 -0.04 0.93 0.91 3ml0B1 ILE 118 HD13 -0.01 -0.00 -0.05 -0.04 0.88 0.78 3ml0B1 TRP 119 H 0.31 0.14 0.16 -0.55 7.97 8.03 3ml0B1 TRP 119 HA 0.07 0.26 0.73 -0.75 4.62 4.93 3ml0B1 TRP 119 HB2 0.26 -0.05 0.04 -0.04 3.23 3.44 3ml0B1 TRP 119 HB3 0.17 0.02 0.01 -0.04 3.23 3.39 3ml0B1 TRP 119 HD1 0.14 0.03 0.01 -0.04 7.22 7.36 3ml0B1 TRP 119 HE1 -0.09 0.01 -0.06 -0.04 10.20 10.02 3ml0B1 TRP 119 HE3 0.10 0.05 -0.16 -0.04 7.59 7.54 3ml0B1 TRP 119 HZ2 -0.04 -0.00 -0.07 -0.04 7.44 7.28 3ml0B1 TRP 119 HZ3 0.05 0.04 -0.07 -0.04 7.13 7.11 3ml0B1 TRP 119 HH2 0.00 -0.02 -0.06 -0.04 7.19 7.07 3ml0B1 ARG 120 H 0.28 0.42 0.31 -0.55 8.46 8.91 3ml0B1 ARG 120 HA 0.06 0.07 0.87 -0.75 4.34 4.59 3ml0B1 ARG 120 HB2 0.04 0.02 -0.26 -0.04 1.90 1.65 3ml0B1 ARG 120 HB3 0.05 -0.06 0.03 -0.04 1.80 1.78 3ml0B1 ARG 120 HG2 -0.02 0.25 -0.18 -0.04 1.67 1.68 3ml0B1 ARG 120 HG3 -0.01 -0.09 -0.28 -0.04 1.67 1.26 3ml0B1 ARG 120 HD2 -0.01 -0.03 -0.11 -0.04 3.22 3.03 3ml0B1 ARG 120 HD3 -0.01 -0.04 -0.12 -0.04 3.22 3.02 3ml0B1 THR 121 H -0.07 0.56 0.18 -0.55 8.28 8.41 3ml0B1 THR 121 HA -0.14 0.21 0.85 -0.75 4.39 4.56 3ml0B1 THR 121 HB -0.75 -0.13 0.15 -0.04 4.32 3.55 3ml0B1 THR 121 HG23 -0.50 0.02 -0.13 -0.04 1.22 0.57 3ml0B1 VAL 122 H -0.42 0.13 0.08 -0.55 8.24 7.48 3ml0B1 VAL 122 HA -0.20 0.15 0.44 -0.75 4.13 3.77 3ml0B1 VAL 122 HB -0.38 0.01 0.05 -0.04 2.12 1.76 3ml0B1 VAL 122 HG13 -1.87 -0.00 -0.09 -0.04 0.97 -1.04 3ml0B1 VAL 122 HG23 -0.23 0.02 -0.03 -0.04 0.95 0.66 3ml0B1 HIS 123 H -0.42 -0.06 -0.19 -0.55 8.41 7.20 3ml0B1 HIS 123 HA -0.30 0.14 0.50 -0.75 4.63 4.22 3ml0B1 HIS 123 HB2 -0.26 -0.08 -0.04 -0.04 3.26 2.84 3ml0B1 HIS 123 HB3 -0.30 0.04 -0.11 -0.04 3.20 2.78 3ml0B1 HIS 123 HD2 -1.25 0.04 -0.05 -0.04 6.97 5.67 3ml0B1 HIS 123 HE1 -0.23 0.00 -0.12 -0.04 7.75 7.36 3ml0B1 GLY 124 H -0.07 0.02 -0.12 -0.55 8.43 7.71 3ml0B1 GLY 124 HA2 -0.05 0.11 0.25 -0.51 4.01 3.81 3ml0B1 GLY 124 HA3 -0.04 0.31 0.38 -0.51 4.01 4.16 3ml0B1 PRO 125 HA 0.03 0.14 0.74 -0.51 4.44 4.85 3ml0B1 PRO 125 HB2 0.03 0.13 0.03 -0.04 2.28 2.43 3ml0B1 PRO 125 HB3 0.02 0.02 0.13 -0.04 2.02 2.14 3ml0B1 PRO 125 HG2 0.00 0.02 0.14 -0.04 2.03 2.15 3ml0B1 PRO 125 HG3 -0.01 0.02 0.11 -0.04 2.03 2.10 3ml0B1 PRO 125 HD2 -0.04 0.38 0.35 -0.04 3.68 4.33 3ml0B1 PRO 125 HD3 -0.04 0.10 0.21 -0.04 3.65 3.89 3ml0B1 VAL 126 H 0.09 0.38 0.26 -0.55 8.24 8.42 3ml0B1 VAL 126 HA -0.03 0.10 0.74 -0.75 4.13 4.19 3ml0B1 VAL 126 HB -0.16 -0.02 -0.06 -0.04 2.12 1.84 3ml0B1 VAL 126 HG13 -0.16 -0.01 -0.20 -0.04 0.97 0.55 3ml0B1 VAL 126 HG23 0.37 0.07 -0.01 -0.04 0.95 1.34 3ml0B1 MET 127 H 0.00 0.52 0.39 -0.55 8.47 8.83 3ml0B1 MET 127 HA 0.07 0.21 0.98 -0.75 4.52 5.03 3ml0B1 MET 127 HB2 0.03 0.02 0.08 -0.04 2.15 2.23 3ml0B1 MET 127 HB3 0.03 -0.01 -0.03 -0.04 2.03 1.98 3ml0B1 MET 127 HG2 0.03 -0.01 -0.04 -0.04 2.63 2.57 3ml0B1 MET 127 HG3 0.05 0.01 0.04 -0.04 2.56 2.61 3ml0B1 MET 127 HE3 0.05 -0.01 -0.05 -0.04 2.10 2.05 3ml0B1 GLN 128 H 0.02 0.19 0.29 -0.55 8.47 8.42 3ml0B1 GLN 128 HA 0.11 0.18 0.90 -0.75 4.36 4.80 3ml0B1 GLN 128 HB2 0.02 0.05 -0.16 -0.04 2.15 2.02 3ml0B1 GLN 128 HB3 0.11 -0.05 0.06 -0.04 2.02 2.09 3ml0B1 GLN 128 HG2 0.09 0.01 -0.15 -0.04 2.40 2.31 3ml0B1 GLN 128 HG3 0.06 0.04 0.09 -0.04 2.39 2.54 3ml0B1 GLN 128 HE21 -0.01 -0.00 -0.02 -0.04 6.97 6.90 3ml0B1 GLN 128 HE22 0.04 0.01 -0.01 -0.04 7.69 7.69 3ml0B1 PHE 129 H 0.19 0.23 0.17 -0.55 8.34 8.38 3ml0B1 PHE 129 HA -0.21 0.14 1.03 -0.75 4.62 4.83 3ml0B1 PHE 129 HB2 -0.10 0.02 0.12 -0.04 3.15 3.15 3ml0B1 PHE 129 HB3 -0.86 -0.02 -0.05 -0.04 3.06 2.09 3ml0B1 PHE 129 HD2 -0.37 0.01 -0.13 -0.04 7.28 6.75 3ml0B1 PHE 129 HE2 -0.14 0.08 -0.06 -0.04 7.38 7.22 3ml0B1 PHE 129 HZ -0.50 0.00 -0.08 -0.04 7.32 6.70 3ml0B1 ASP 130 H -0.22 0.56 0.24 -0.55 8.40 8.44 3ml0B1 ASP 130 HA -0.00 0.12 0.93 -0.75 4.63 4.92 3ml0B1 ASP 130 HB2 0.10 0.05 -0.01 -0.04 2.71 2.81 3ml0B1 ASP 130 HB3 -0.03 0.03 0.25 -0.04 2.70 2.91 3ml0B1 TYR 131 H 0.12 0.21 0.10 -0.55 8.29 8.17 3ml0B1 TYR 131 HA 0.05 0.17 0.50 -0.75 4.56 4.53 3ml0B1 TYR 131 HB2 0.02 -0.01 0.09 -0.04 3.06 3.12 3ml0B1 TYR 131 HB3 0.00 0.08 0.01 -0.04 2.98 3.03 3ml0B1 TYR 131 HD2 0.01 0.03 -0.02 -0.04 7.15 7.14 3ml0B1 TYR 131 HE2 -0.17 0.03 -0.03 -0.04 6.85 6.63 3ml0B1 ASP 132 H 0.13 0.05 0.06 -0.55 8.40 8.09 3ml0B1 ASP 132 HA 0.07 0.18 0.51 -0.75 4.63 4.64 3ml0B1 ASP 132 HB2 0.04 0.07 0.05 -0.04 2.71 2.83 3ml0B1 ASP 132 HB3 0.06 0.01 0.09 -0.04 2.70 2.82 3ml0B1 GLN 133 H 0.04 -0.07 -0.33 -0.55 8.47 7.56 3ml0B1 GLN 133 HA 0.02 0.18 0.69 -0.75 4.36 4.50 3ml0B1 GLN 133 HB2 0.02 -0.06 0.01 -0.04 2.15 2.07 3ml0B1 GLN 133 HB3 0.01 0.05 -0.04 -0.04 2.02 2.00 3ml0B1 GLN 133 HG2 0.04 -0.07 -0.11 -0.04 2.40 2.22 3ml0B1 GLN 133 HG3 0.05 -0.00 -0.02 -0.04 2.39 2.37 3ml0B1 GLN 133 HE21 0.03 0.02 -0.01 -0.04 6.97 6.96 3ml0B1 GLN 133 HE22 0.04 -0.02 -0.02 -0.04 7.69 7.65 3ml0B1 GLY 134 H 0.02 0.02 -0.34 -0.55 8.43 7.58 3ml0B1 GLY 134 HA2 0.03 0.04 0.28 -0.51 4.01 3.85 3ml0B1 GLY 134 HA3 0.02 0.11 0.43 -0.51 4.01 4.06 3ml0B1 ALA 135 H -0.10 0.43 0.16 -0.55 8.40 8.34 3ml0B1 ALA 135 HA -0.15 0.27 0.95 -0.75 4.34 4.66 3ml0B1 ALA 135 HB3 -0.25 -0.00 -0.13 -0.04 1.41 0.99 3ml0B1 ALA 136 H -0.32 0.47 0.32 -0.55 8.40 8.32 3ml0B1 ALA 136 HA -0.57 0.17 1.09 -0.75 4.34 4.28 3ml0B1 ALA 136 HB3 -0.72 0.00 0.03 -0.04 1.41 0.68 3ml0B1 TYR 137 H -0.20 0.52 0.32 -0.55 8.29 8.38 3ml0B1 TYR 137 HA -0.14 0.30 0.96 -0.75 4.56 4.93 3ml0B1 TYR 137 HB2 -0.11 -0.11 0.23 -0.04 3.06 3.03 3ml0B1 TYR 137 HB3 -0.09 0.06 -0.02 -0.04 2.98 2.89 3ml0B1 TYR 137 HD2 -0.10 0.04 -0.10 -0.04 7.15 6.95 3ml0B1 TYR 137 HE2 -0.06 0.01 -0.10 -0.04 6.85 6.66 3ml0B1 SER 138 H -0.07 0.67 0.38 -0.55 8.46 8.90 3ml0B1 SER 138 HA -0.04 0.16 0.83 -0.75 4.49 4.69 3ml0B1 SER 138 HB2 -0.06 0.06 -0.24 -0.04 3.95 3.66 3ml0B1 SER 138 HB3 -0.13 -0.04 -0.10 -0.04 3.93 3.61 3ml0B1 LYS 139 H -0.00 0.76 0.08 -0.55 8.42 8.70 3ml0B1 LYS 139 HA 0.01 0.16 0.85 -0.75 4.32 4.59 3ml0B1 LYS 139 HB2 0.02 -0.00 -0.00 -0.04 1.87 1.84 3ml0B1 LYS 139 HB3 0.01 -0.01 0.14 -0.04 1.79 1.89 3ml0B1 LYS 139 HG2 0.04 -0.01 -0.20 -0.04 1.46 1.24 3ml0B1 LYS 139 HG3 0.03 -0.00 -0.12 -0.04 1.46 1.32 3ml0B1 LYS 139 HD2 0.04 0.01 -0.07 -0.04 1.69 1.63 3ml0B1 LYS 139 HD3 0.05 -0.03 -0.07 -0.04 1.68 1.60 3ml0B1 LYS 139 HE2 0.09 -0.03 -0.09 -0.04 2.99 2.92 3ml0B1 LYS 139 HE3 0.05 0.01 -0.10 -0.04 2.99 2.91 3ml0B1 LYS 140 H 0.05 0.55 0.25 -0.55 8.42 8.72 3ml0B1 LYS 140 HA 0.01 0.21 0.85 -0.75 4.32 4.63 3ml0B1 LYS 140 HB2 0.02 -0.17 -0.11 -0.04 1.87 1.57 3ml0B1 LYS 140 HB3 0.02 -0.01 0.09 -0.04 1.79 1.85 3ml0B1 LYS 140 HG2 0.10 -0.01 -0.18 -0.04 1.46 1.32 3ml0B1 LYS 140 HG3 0.01 0.28 0.12 -0.04 1.46 1.82 3ml0B1 LYS 140 HD2 -0.23 -0.13 0.02 -0.04 1.69 1.30 3ml0B1 LYS 140 HD3 -0.73 -0.07 -0.05 -0.04 1.68 0.79 3ml0B1 LYS 140 HE2 0.25 -0.00 -0.03 -0.04 2.99 3.17 3ml0B1 LYS 140 HE3 0.00 0.15 0.07 -0.04 2.99 3.17 3ml0B1 ARG 141 H -0.02 0.25 0.21 -0.55 8.46 8.35 3ml0B1 ARG 141 HA 0.13 0.22 1.06 -0.75 4.34 5.00 3ml0B1 ARG 141 HB2 -0.62 -0.03 0.09 -0.04 1.90 1.30 3ml0B1 ARG 141 HB3 -0.94 -0.09 0.02 -0.04 1.80 0.75 3ml0B1 ARG 141 HG2 -0.02 0.03 -0.20 -0.04 1.67 1.44 3ml0B1 ARG 141 HG3 -0.15 0.08 -0.24 -0.04 1.67 1.31 3ml0B1 ARG 141 HD2 -0.35 -0.03 -0.06 -0.04 3.22 2.74 3ml0B1 ARG 141 HD3 0.05 0.04 -0.08 -0.04 3.22 3.19 3ml0B1 SER 142 H 0.15 0.54 0.32 -0.55 8.46 8.92 3ml0B1 SER 142 HA 0.09 0.09 0.54 -0.75 4.49 4.46 3ml0B1 SER 142 HB2 -0.26 0.01 0.22 -0.04 3.95 3.88 3ml0B1 SER 142 HB3 0.10 -0.01 0.24 -0.04 3.93 4.21 3ml0B1 TRP 143 H -0.10 0.02 -0.11 -0.55 7.97 7.23 3ml0B1 TRP 143 HA -0.04 0.23 0.58 -0.75 4.62 4.64 3ml0B1 TRP 143 HB2 0.00 -0.07 -0.06 -0.04 3.23 3.07 3ml0B1 TRP 143 HB3 -0.01 0.20 -0.31 -0.04 3.23 3.06 3ml0B1 TRP 143 HD1 0.06 0.05 0.01 -0.04 7.22 7.29 3ml0B1 TRP 143 HE1 0.08 0.02 -0.04 -0.04 10.20 10.22 3ml0B1 TRP 143 HE3 0.04 -0.09 -0.23 -0.04 7.59 7.26 3ml0B1 TRP 143 HZ2 0.06 0.04 -0.04 -0.04 7.44 7.46 3ml0B1 TRP 143 HZ3 0.03 -0.05 -0.06 -0.04 7.13 7.01 3ml0B1 TRP 143 HH2 0.04 0.03 -0.04 -0.04 7.19 7.18 3ml0B1 ASP 144 H -0.25 0.25 -0.57 -0.55 8.40 7.27 3ml0B1 ASP 144 HA -0.33 -0.07 0.42 -0.75 4.63 3.89 3ml0B1 ASP 144 HB2 -0.40 -0.07 0.12 -0.04 2.71 2.31 3ml0B1 ASP 144 HB3 -0.12 0.19 0.14 -0.04 2.70 2.87 3ml0B1 GLY 145 H -0.08 0.07 0.20 -0.55 8.43 8.08 3ml0B1 GLY 145 HA2 -0.17 -0.02 0.38 -0.51 4.01 3.69 3ml0B1 GLY 145 HA3 -0.37 0.24 0.71 -0.51 4.01 4.07 3ml0B1 TYR 146 H 0.11 0.49 -0.19 -0.55 8.29 8.15 3ml0B1 TYR 146 HA -0.02 0.13 0.87 -0.75 4.56 4.78 3ml0B1 TYR 146 HB2 -0.11 0.09 0.07 -0.04 3.06 3.08 3ml0B1 TYR 146 HB3 -0.16 -0.04 0.15 -0.04 2.98 2.88 3ml0B1 TYR 146 HD2 -0.13 -0.02 -0.20 -0.04 7.15 6.76 3ml0B1 TYR 146 HE2 -0.04 0.02 -0.04 -0.04 6.85 6.75 3ml0B1 GLU 147 H 0.10 0.13 -0.09 -0.55 8.60 8.19 3ml0B1 GLU 147 HA 0.19 0.17 0.53 -0.75 4.29 4.42 3ml0B1 GLU 147 HB2 0.10 -0.03 0.13 -0.04 2.09 2.24 3ml0B1 GLU 147 HB3 0.10 0.07 -0.01 -0.04 1.99 2.11 3ml0B1 GLU 147 HG2 0.28 0.07 0.02 -0.04 2.34 2.66 3ml0B1 GLU 147 HG3 0.54 0.06 0.01 -0.04 2.34 2.91 3ml0B1 VAL 148 H 0.05 0.14 0.01 -0.55 8.24 7.89 3ml0B1 VAL 148 HA 0.03 0.15 0.50 -0.75 4.13 4.06 3ml0B1 VAL 148 HB 0.02 0.05 0.03 -0.04 2.12 2.18 3ml0B1 VAL 148 HG13 0.02 0.02 0.01 -0.04 0.97 0.97 3ml0B1 VAL 148 HG23 0.02 0.02 -0.02 -0.04 0.95 0.92 3ml0B1 GLN 149 H 0.07 0.06 -0.33 -0.55 8.47 7.73 3ml0B1 GLN 149 HA 0.05 0.08 0.41 -0.75 4.36 4.15 3ml0B1 GLN 149 HB2 0.10 -0.03 0.08 -0.04 2.15 2.26 3ml0B1 GLN 149 HB3 0.10 0.11 0.04 -0.04 2.02 2.23 3ml0B1 GLN 149 HG2 0.02 0.13 -0.07 -0.04 2.40 2.44 3ml0B1 GLN 149 HG3 0.05 -0.06 0.04 -0.04 2.39 2.37 3ml0B1 GLN 149 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.91 3ml0B1 GLN 149 HE22 -0.00 0.14 0.06 -0.04 7.69 7.85 3ml0B1 SER 150 H 0.06 0.32 -0.26 -0.55 8.46 8.04 3ml0B1 SER 150 HA 0.02 0.13 0.51 -0.75 4.49 4.39 3ml0B1 SER 150 HB2 0.03 0.15 0.13 -0.04 3.95 4.22 3ml0B1 SER 150 HB3 0.01 0.01 0.09 -0.04 3.93 4.00 3ml0B1 LEU 151 H 0.07 0.18 -0.38 -0.55 8.37 7.70 3ml0B1 LEU 151 HA 0.13 0.10 0.50 -0.75 4.35 4.32 3ml0B1 LEU 151 HB2 0.02 0.14 0.17 -0.04 1.64 1.93 3ml0B1 LEU 151 HB3 0.03 0.07 0.10 -0.04 1.64 1.79 3ml0B1 LEU 151 HG -0.08 0.01 0.03 -0.04 1.64 1.55 3ml0B1 LEU 151 HD13 -0.05 -0.00 -0.02 -0.04 0.93 0.82 3ml0B1 LEU 151 HD23 -0.02 -0.01 -0.11 -0.04 0.89 0.71 3ml0B1 LEU 152 H 0.07 0.54 -0.10 -0.55 8.37 8.34 3ml0B1 LEU 152 HA 0.07 0.07 0.50 -0.75 4.35 4.23 3ml0B1 LEU 152 HB2 0.05 0.14 0.15 -0.04 1.64 1.93 3ml0B1 LEU 152 HB3 0.05 -0.01 -0.05 -0.04 1.64 1.59 3ml0B1 LEU 152 HG 0.05 -0.02 0.01 -0.04 1.64 1.64 3ml0B1 LEU 152 HD13 0.03 0.00 -0.04 -0.04 0.93 0.88 3ml0B1 LEU 152 HD23 0.03 -0.01 -0.04 -0.04 0.89 0.84 3ml0B1 ALA 153 H 0.10 0.44 -0.25 -0.55 8.40 8.14 3ml0B1 ALA 153 HA 0.05 0.01 0.49 -0.75 4.34 4.14 3ml0B1 ALA 153 HB3 0.06 0.09 0.02 -0.04 1.41 1.54 3ml0B1 TRP 154 H 0.35 0.29 -0.47 -0.55 7.97 7.60 3ml0B1 TRP 154 HA 0.06 0.10 0.46 -0.75 4.62 4.49 3ml0B1 TRP 154 HB2 0.16 0.21 0.10 -0.04 3.23 3.67 3ml0B1 TRP 154 HB3 0.03 0.03 -0.08 -0.04 3.23 3.17 3ml0B1 TRP 154 HD1 -0.32 -0.01 0.06 -0.04 7.22 6.91 3ml0B1 TRP 154 HE1 -0.01 0.12 0.00 -0.04 10.20 10.27 3ml0B1 TRP 154 HE3 0.06 0.04 -0.06 -0.04 7.59 7.58 3ml0B1 TRP 154 HZ2 0.38 0.04 -0.01 -0.04 7.44 7.81 3ml0B1 TRP 154 HZ3 -0.01 -0.04 -0.08 -0.04 7.13 6.96 3ml0B1 TRP 154 HH2 0.19 0.00 -0.03 -0.04 7.19 7.31 3ml0B1 LEU 155 H 0.16 0.14 -0.56 -0.55 8.37 7.56 3ml0B1 LEU 155 HA 0.05 0.07 0.59 -0.75 4.35 4.30 3ml0B1 LEU 155 HB2 0.06 0.07 0.05 -0.04 1.64 1.77 3ml0B1 LEU 155 HB3 0.09 0.10 0.15 -0.04 1.64 1.94 3ml0B1 LEU 155 HG 0.26 -0.02 -0.18 -0.04 1.64 1.66 3ml0B1 LEU 155 HD13 -0.11 -0.01 -0.08 -0.04 0.93 0.69 3ml0B1 LEU 155 HD23 0.03 -0.01 -0.09 -0.04 0.89 0.77 3ml0B1 ASN 156 H 0.04 0.58 -0.01 -0.55 8.53 8.59 3ml0B1 ASN 156 HA -0.02 0.05 0.45 -0.75 4.76 4.49 3ml0B1 ASN 156 HB2 -0.02 0.09 0.09 -0.04 2.88 2.99 3ml0B1 ASN 156 HB3 -0.06 -0.05 0.08 -0.04 2.79 2.71 3ml0B1 ASN 156 HD21 0.02 -0.06 -0.04 -0.04 7.03 6.90 3ml0B1 ASN 156 HD22 0.01 0.00 -0.08 -0.04 7.74 7.62 3ml0B1 VAL 157 H -0.19 0.24 -0.68 -0.55 8.24 7.07 3ml0B1 VAL 157 HA -0.32 0.05 0.50 -0.75 4.13 3.61 3ml0B1 VAL 157 HB -0.64 0.18 0.05 -0.04 2.12 1.68 3ml0B1 VAL 157 HG13 -0.98 0.07 -0.18 -0.04 0.97 -0.16 3ml0B1 VAL 157 HG23 -1.05 -0.02 0.04 -0.04 0.95 -0.12 3ml0B1 ALA 158 H -0.23 0.35 -0.44 -0.55 8.40 7.52 3ml0B1 ALA 158 HA -0.74 0.11 0.49 -0.75 4.34 3.45 3ml0B1 ALA 158 HB3 0.07 0.02 0.03 -0.04 1.41 1.50 3ml0B1 LYS 159 H -0.14 0.19 -0.34 -0.55 8.42 7.58 3ml0B1 LYS 159 HA -0.09 0.13 0.58 -0.75 4.32 4.19 3ml0B1 LYS 159 HB2 -0.17 0.13 0.07 -0.04 1.87 1.86 3ml0B1 LYS 159 HB3 -0.15 -0.07 0.04 -0.04 1.79 1.56 3ml0B1 LYS 159 HG2 -0.47 0.11 -0.14 -0.04 1.46 0.92 3ml0B1 LYS 159 HG3 -0.63 -0.02 -0.11 -0.04 1.46 0.66 3ml0B1 LYS 159 HD2 -0.31 -0.02 -0.02 -0.04 1.69 1.30 3ml0B1 LYS 159 HD3 -0.27 -0.04 -0.02 -0.04 1.68 1.31 3ml0B1 LYS 159 HE2 -0.67 -0.07 -0.07 -0.04 2.99 2.14 3ml0B1 LYS 159 HE3 -1.69 0.01 -0.09 -0.04 2.99 1.18 3ml0B1 ALA 160 H -0.10 0.16 -0.55 -0.55 8.40 7.36 3ml0B1 ALA 160 HA 0.00 -0.05 0.38 -0.75 4.34 3.91 3ml0B1 ALA 160 HB3 0.02 0.05 -0.08 -0.04 1.41 1.36 3ml0B1 ARG 161 H 0.09 -0.10 0.17 -0.55 8.46 8.07 3ml0B1 ARG 161 HA 0.15 0.25 0.85 -0.75 4.34 4.83 3ml0B1 ARG 161 HB2 0.11 -0.04 0.10 -0.04 1.90 2.03 3ml0B1 ARG 161 HB3 0.08 0.16 -0.06 -0.04 1.80 1.94 3ml0B1 ARG 161 HG2 0.05 -0.02 0.06 -0.04 1.67 1.72 3ml0B1 ARG 161 HG3 0.07 -0.08 -0.07 -0.04 1.67 1.54 3ml0B1 ARG 161 HD2 0.06 -0.02 -0.01 -0.04 3.22 3.20 3ml0B1 ARG 161 HD3 0.04 0.10 -0.01 -0.04 3.22 3.31 3ml0B1 ASN 162 H 0.16 0.01 0.13 -0.55 8.53 8.29 3ml0B1 ASN 162 HA 0.36 0.25 0.61 -0.75 4.76 5.22 3ml0B1 ASN 162 HB2 0.12 -0.13 0.18 -0.04 2.88 3.01 3ml0B1 ASN 162 HB3 0.13 0.21 -0.04 -0.04 2.79 3.05 3ml0B1 ASN 162 HD21 0.03 0.06 -0.05 -0.04 7.03 7.04 3ml0B1 ASN 162 HD22 0.06 0.12 -0.11 -0.04 7.74 7.78 3ml0B1 TRP 163 H 0.17 0.22 0.12 -0.55 7.97 7.93 3ml0B1 TRP 163 HA -0.54 0.17 0.37 -0.75 4.62 3.87 3ml0B1 TRP 163 HB2 -0.74 0.04 0.02 -0.04 3.23 2.51 3ml0B1 TRP 163 HB3 -0.43 -0.00 0.08 -0.04 3.23 2.83 3ml0B1 TRP 163 HD1 -0.51 -0.00 -0.15 -0.04 7.22 6.51 3ml0B1 TRP 163 HE1 -0.29 0.07 -0.11 -0.04 10.20 9.83 3ml0B1 TRP 163 HE3 -1.16 -0.02 -0.12 -0.04 7.59 6.25 3ml0B1 TRP 163 HZ2 -0.00 0.08 -0.16 -0.04 7.44 7.31 3ml0B1 TRP 163 HZ3 -0.09 0.03 -0.30 -0.04 7.13 6.74 3ml0B1 TRP 163 HH2 0.09 0.15 -0.35 -0.04 7.19 7.04 3ml0B1 THR 164 H -0.00 0.10 -0.09 -0.55 8.28 7.73 3ml0B1 THR 164 HA -0.28 0.16 0.51 -0.75 4.39 4.03 3ml0B1 THR 164 HB -0.08 0.08 -0.01 -0.04 4.32 4.27 3ml0B1 THR 164 HG23 -0.02 0.02 0.00 -0.04 1.22 1.18 3ml0B1 GLU 165 H -0.02 0.04 -0.32 -0.55 8.60 7.75 3ml0B1 GLU 165 HA -0.08 0.16 0.63 -0.75 4.29 4.23 3ml0B1 GLU 165 HB2 0.04 -0.19 0.11 -0.04 2.09 2.01 3ml0B1 GLU 165 HB3 -0.02 0.11 0.09 -0.04 1.99 2.13 3ml0B1 GLU 165 HG2 -0.04 0.09 -0.01 -0.04 2.34 2.34 3ml0B1 GLU 165 HG3 -0.01 -0.07 -0.05 -0.04 2.34 2.17 3ml0B1 PHE 166 H -0.04 0.08 -0.48 -0.55 8.34 7.35 3ml0B1 PHE 166 HA -0.13 0.18 0.64 -0.75 4.62 4.56 3ml0B1 PHE 166 HB2 0.05 0.07 -0.00 -0.04 3.15 3.23 3ml0B1 PHE 166 HB3 -0.47 0.06 0.06 -0.04 3.06 2.67 3ml0B1 PHE 166 HD2 -0.11 0.01 -0.21 -0.04 7.28 6.93 3ml0B1 PHE 166 HE2 0.16 0.04 -0.16 -0.04 7.38 7.39 3ml0B1 PHE 166 HZ 0.13 -0.01 -0.07 -0.04 7.32 7.32 3ml0B1 LEU 167 H -0.39 0.24 -0.15 -0.55 8.37 7.53 3ml0B1 LEU 167 HA -0.28 0.13 0.35 -0.75 4.35 3.79 3ml0B1 LEU 167 HB2 -1.03 0.11 0.08 -0.04 1.64 0.76 3ml0B1 LEU 167 HB3 -0.39 0.00 0.06 -0.04 1.64 1.27 3ml0B1 LEU 167 HG 0.08 -0.00 -0.08 -0.04 1.64 1.59 3ml0B1 LEU 167 HD13 -0.27 0.01 -0.08 -0.04 0.93 0.55 3ml0B1 LEU 167 HD23 -0.03 -0.00 -0.08 -0.04 0.89 0.73 3ml0B1 ASP 168 H -0.24 0.28 -0.16 -0.55 8.40 7.74 3ml0B1 ASP 168 HA -0.37 0.10 0.45 -0.75 4.63 4.06 3ml0B1 ASP 168 HB2 -0.19 -0.00 0.04 -0.04 2.71 2.52 3ml0B1 ASP 168 HB3 -0.20 0.03 0.08 -0.04 2.70 2.58 3ml0B1 GLN 169 H -0.17 0.18 -0.52 -0.55 8.47 7.41 3ml0B1 GLN 169 HA -0.09 0.07 0.52 -0.75 4.36 4.11 3ml0B1 GLN 169 HB2 -0.17 0.13 -0.03 -0.04 2.15 2.04 3ml0B1 GLN 169 HB3 -0.03 0.12 -0.02 -0.04 2.02 2.04 3ml0B1 GLN 169 HG2 -0.12 -0.04 -0.06 -0.04 2.40 2.13 3ml0B1 GLN 169 HG3 -0.16 0.07 -0.13 -0.04 2.39 2.12 3ml0B1 GLN 169 HE21 -0.06 -0.04 -0.06 -0.04 6.97 6.77 3ml0B1 GLN 169 HE22 -0.08 -0.00 -0.08 -0.04 7.69 7.48 3ml0B1 ALA 170 H -0.11 0.22 -0.41 -0.55 8.40 7.55 3ml0B1 ALA 170 HA -0.37 0.08 0.46 -0.75 4.34 3.76 3ml0B1 ALA 170 HB3 -0.07 0.06 0.04 -0.04 1.41 1.40 3ml0B1 SER 171 H -0.29 0.17 -0.45 -0.55 8.46 7.34 3ml0B1 SER 171 HA -0.17 0.10 0.43 -0.75 4.49 4.09 3ml0B1 SER 171 HB2 -1.10 -0.01 0.08 -0.04 3.95 2.87 3ml0B1 SER 171 HB3 -0.39 0.17 0.04 -0.04 3.93 3.72 3ml0B1 LYS 172 H -0.12 0.20 -0.56 -0.55 8.42 7.39 3ml0B1 LYS 172 HA 0.02 0.08 0.50 -0.75 4.32 4.17 3ml0B1 LYS 172 HB2 -0.04 0.17 0.03 -0.04 1.87 2.00 3ml0B1 LYS 172 HB3 -0.01 -0.08 0.01 -0.04 1.79 1.67 3ml0B1 LYS 172 HG2 -0.03 -0.04 -0.04 -0.04 1.46 1.30 3ml0B1 LYS 172 HG3 -0.08 0.11 -0.02 -0.04 1.46 1.42 3ml0B1 LYS 172 HD2 -0.04 0.02 0.01 -0.04 1.69 1.64 3ml0B1 LYS 172 HD3 -0.01 -0.05 -0.02 -0.04 1.68 1.55 3ml0B1 LYS 172 HE2 -0.07 0.05 -0.07 -0.04 2.99 2.86 3ml0B1 LYS 172 HE3 -0.04 -0.04 -0.06 -0.04 2.99 2.81 3ml0B1 MET 173 H -0.12 0.22 -0.52 -0.55 8.47 7.49 3ml0B1 MET 173 HA -0.13 -0.10 0.41 -0.75 4.52 3.94 3ml0B1 MET 173 HB2 -0.39 0.22 0.02 -0.04 2.15 1.96 3ml0B1 MET 173 HB3 -0.43 0.05 -0.14 -0.04 2.03 1.48 3ml0B1 MET 173 HG2 -0.34 0.11 -0.01 -0.04 2.63 2.35 3ml0B1 MET 173 HG3 -1.39 0.00 -0.06 -0.04 2.56 1.07 3ml0B1 MET 173 HE3 -0.73 0.00 -0.07 -0.04 2.10 1.26 3ml0B1 ALA 174 H -0.12 -0.03 0.18 -0.55 8.40 7.89 3ml0B1 ALA 174 HA 0.05 0.18 0.80 -0.75 4.34 4.62 3ml0B1 ALA 174 HB3 -0.36 0.02 0.06 -0.04 1.41 1.09 3ml0B1 ILE 175 H -0.12 -0.03 0.10 -0.55 8.25 7.65 3ml0B1 ILE 175 HA -0.17 0.03 0.56 -0.75 4.18 3.84 3ml0B1 ILE 175 HB -0.41 0.06 0.03 -0.04 1.89 1.52 3ml0B1 ILE 175 HG12 -0.13 -0.10 0.03 -0.04 1.49 1.25 3ml0B1 ILE 175 HG13 -0.22 0.10 -0.22 -0.04 1.21 0.82 3ml0B1 ILE 175 HG23 -0.65 -0.02 0.01 -0.04 0.93 0.22 3ml0B1 ILE 175 HD13 0.05 0.02 -0.10 -0.04 0.88 0.82 3ml0B1 SER 176 H -0.09 0.03 0.13 -0.55 8.46 7.99 3ml0B1 SER 176 HA -0.09 0.29 0.56 -0.75 4.49 4.50 3ml0B1 SER 176 HB2 0.05 -0.01 -0.01 -0.04 3.95 3.94 3ml0B1 SER 176 HB3 0.05 -0.06 0.16 -0.04 3.93 4.05 3ml0B1 ILE 177 H -0.22 0.62 0.24 -0.55 8.25 8.34 3ml0B1 ILE 177 HA 0.00 0.02 0.49 -0.75 4.18 3.94 3ml0B1 ILE 177 HB -0.19 -0.04 -0.40 -0.04 1.89 1.22 3ml0B1 ILE 177 HG12 0.14 -0.02 0.01 -0.04 1.49 1.58 3ml0B1 ILE 177 HG13 0.18 -0.08 0.20 -0.04 1.21 1.46 3ml0B1 ILE 177 HG23 -0.99 0.03 -0.24 -0.04 0.93 -0.32 3ml0B1 ILE 177 HD13 0.33 -0.03 0.11 -0.04 0.88 1.24 3ml0B1 ASN 178 H 0.11 0.21 0.05 -0.55 8.53 8.35 3ml0B1 ASN 178 HA -0.14 0.28 1.13 -0.75 4.76 5.27 3ml0B1 ASN 178 HB2 0.32 -0.17 0.00 -0.04 2.88 3.00 3ml0B1 ASN 178 HB3 0.13 0.05 -0.06 -0.04 2.79 2.87 3ml0B1 ASN 178 HD21 0.11 -0.02 -0.12 -0.04 7.03 6.95 3ml0B1 ASN 178 HD22 -0.02 0.12 0.02 -0.04 7.74 7.82 3ml0B1 TRP 179 H -0.09 0.79 0.38 -0.55 7.97 8.50 3ml0B1 TRP 179 HA 0.17 0.28 0.99 -0.75 4.62 5.31 3ml0B1 TRP 179 HB2 -0.04 -0.01 0.05 -0.04 3.23 3.19 3ml0B1 TRP 179 HB3 0.41 -0.02 -0.01 -0.04 3.23 3.57 3ml0B1 TRP 179 HD1 -0.01 0.25 0.01 -0.04 7.22 7.43 3ml0B1 TRP 179 HE1 -1.98 -0.03 -0.05 -0.04 10.20 8.10 3ml0B1 TRP 179 HE3 -0.65 -0.03 -0.08 -0.04 7.59 6.80 3ml0B1 TRP 179 HZ2 -1.56 -0.05 -0.09 -0.04 7.44 5.69 3ml0B1 TRP 179 HZ3 -0.53 -0.09 -0.35 -0.04 7.13 6.12 3ml0B1 TRP 179 HH2 -0.40 0.03 -0.46 -0.04 7.19 6.32 3ml0B1 TYR 180 H 0.69 0.33 0.21 -0.55 8.29 8.97 3ml0B1 TYR 180 HA 0.45 0.26 1.01 -0.75 4.56 5.52 3ml0B1 TYR 180 HB2 0.32 -0.24 -0.00 -0.04 3.06 3.09 3ml0B1 TYR 180 HB3 0.26 0.06 0.01 -0.04 2.98 3.27 3ml0B1 TYR 180 HD2 0.35 0.03 -0.35 -0.04 7.15 7.14 3ml0B1 TYR 180 HE2 0.17 -0.04 -0.29 -0.04 6.85 6.65 3ml0B1 TYR 181 H 0.39 0.68 0.35 -0.55 8.29 9.16 3ml0B1 TYR 181 HA -0.05 0.34 0.96 -0.75 4.56 5.05 3ml0B1 TYR 181 HB2 -0.37 0.06 -0.22 -0.04 3.06 2.49 3ml0B1 TYR 181 HB3 0.13 -0.17 0.06 -0.04 2.98 2.96 3ml0B1 TYR 181 HD2 -0.32 0.03 -0.28 -0.04 7.15 6.53 3ml0B1 TYR 181 HE2 0.19 -0.00 -0.29 -0.04 6.85 6.70 3ml0B1 ALA 182 H -0.50 0.36 0.13 -0.55 8.40 7.84 3ml0B1 ALA 182 HA -0.13 0.29 0.65 -0.75 4.34 4.39 3ml0B1 ALA 182 HB3 0.07 0.02 -0.02 -0.04 1.41 1.44 3ml0B1 ASP 183 H -0.22 0.39 0.25 -0.55 8.40 8.28 3ml0B1 ASP 183 HA -0.47 0.32 1.13 -0.75 4.63 4.86 3ml0B1 ASP 183 HB2 0.00 0.01 0.28 -0.04 2.71 2.96 3ml0B1 ASP 183 HB3 -0.06 0.04 0.07 -0.04 2.70 2.71 3ml0B1 LYS 184 H -0.55 0.39 0.32 -0.55 8.42 8.03 3ml0B1 LYS 184 HA -0.79 0.14 0.62 -0.75 4.32 3.54 3ml0B1 LYS 184 HB2 -0.19 0.07 0.16 -0.04 1.87 1.88 3ml0B1 LYS 184 HB3 -0.49 0.08 0.16 -0.04 1.79 1.50 3ml0B1 LYS 184 HG2 -0.41 -0.01 0.21 -0.04 1.46 1.21 3ml0B1 LYS 184 HG3 -0.61 -0.03 -0.11 -0.04 1.46 0.68 3ml0B1 LYS 184 HD2 -0.11 0.01 0.04 -0.04 1.69 1.59 3ml0B1 LYS 184 HD3 -0.09 0.12 0.15 -0.04 1.68 1.81 3ml0B1 LYS 184 HE2 -0.27 -0.03 0.01 -0.04 2.99 2.66 3ml0B1 LYS 184 HE3 -0.07 -0.01 0.04 -0.04 2.99 2.91 3ml0B1 HIS 185 H -0.16 -0.04 -0.09 -0.55 8.41 7.58 3ml0B1 HIS 185 HA -0.03 0.17 0.52 -0.75 4.63 4.54 3ml0B1 HIS 185 HB2 0.01 -0.14 0.09 -0.04 3.26 3.19 3ml0B1 HIS 185 HB3 0.01 0.05 0.05 -0.04 3.20 3.27 3ml0B1 HIS 185 HD2 0.01 0.04 0.04 -0.04 6.97 7.02 3ml0B1 HIS 185 HE1 0.03 0.05 0.07 -0.04 7.75 7.86 3ml0B1 GLY 186 H -0.01 -0.01 -0.17 -0.55 8.43 7.69 3ml0B1 GLY 186 HA2 0.00 0.07 0.23 -0.51 4.01 3.81 3ml0B1 GLY 186 HA3 0.02 0.21 0.86 -0.51 4.01 4.59 3ml0B1 ASN 187 H 0.05 -0.12 0.10 -0.55 8.53 8.02 3ml0B1 ASN 187 HA -0.11 0.19 0.67 -0.75 4.76 4.76 3ml0B1 ASN 187 HB2 0.28 -0.11 0.04 -0.04 2.88 3.05 3ml0B1 ASN 187 HB3 -0.15 0.06 -0.02 -0.04 2.79 2.64 3ml0B1 ASN 187 HD21 0.08 0.06 -0.04 -0.04 7.03 7.09 3ml0B1 ASN 187 HD22 0.23 -0.07 -0.01 -0.04 7.74 7.85 3ml0B1 ILE 188 H -0.25 0.21 0.21 -0.55 8.25 7.88 3ml0B1 ILE 188 HA 0.10 0.28 0.83 -0.75 4.18 4.63 3ml0B1 ILE 188 HB 0.04 0.06 0.00 -0.04 1.89 1.95 3ml0B1 ILE 188 HG12 -0.06 0.04 -0.06 -0.04 1.49 1.37 3ml0B1 ILE 188 HG13 -0.13 -0.12 0.08 -0.04 1.21 1.00 3ml0B1 ILE 188 HG23 0.03 0.02 -0.16 -0.04 0.93 0.78 3ml0B1 ILE 188 HD13 -0.00 -0.00 -0.34 -0.04 0.88 0.50 3ml0B1 GLY 189 H 0.23 0.49 0.30 -0.55 8.43 8.91 3ml0B1 GLY 189 HA2 -0.16 0.20 1.09 -0.51 4.01 4.62 3ml0B1 GLY 189 HA3 -0.31 -0.05 0.28 -0.51 4.01 3.42 3ml0B1 TYR 190 H 0.25 0.58 0.32 -0.55 8.29 8.89 3ml0B1 TYR 190 HA 0.21 0.23 0.88 -0.75 4.56 5.13 3ml0B1 TYR 190 HB2 0.19 0.00 -0.02 -0.04 3.06 3.18 3ml0B1 TYR 190 HB3 0.10 -0.01 0.09 -0.04 2.98 3.12 3ml0B1 TYR 190 HD2 -0.27 -0.02 -0.06 -0.04 7.15 6.76 3ml0B1 TYR 190 HE2 -0.11 -0.00 -0.16 -0.04 6.85 6.54 3ml0B1 VAL 191 H -0.26 0.67 0.30 -0.55 8.24 8.40 3ml0B1 VAL 191 HA -0.38 0.22 0.73 -0.75 4.13 3.95 3ml0B1 VAL 191 HB 0.18 -0.06 -0.19 -0.04 2.12 2.00 3ml0B1 VAL 191 HG13 0.19 -0.01 -0.14 -0.04 0.97 0.98 3ml0B1 VAL 191 HG23 -0.13 0.02 -0.07 -0.04 0.95 0.73 3ml0B1 SER 192 H -0.37 0.51 0.10 -0.55 8.46 8.16 3ml0B1 SER 192 HA -0.31 0.24 1.09 -0.75 4.49 4.75 3ml0B1 SER 192 HB2 -0.18 -0.05 -0.04 -0.04 3.95 3.63 3ml0B1 SER 192 HB3 -0.18 0.01 0.18 -0.04 3.93 3.90 3ml0B1 PRO 193 HA -0.22 0.02 0.39 -0.51 4.44 4.11 3ml0B1 PRO 193 HB2 -0.49 0.08 -0.03 -0.04 2.28 1.79 3ml0B1 PRO 193 HB3 -0.35 -0.04 0.06 -0.04 2.02 1.64 3ml0B1 PRO 193 HG2 -1.06 0.02 0.01 -0.04 2.03 0.96 3ml0B1 PRO 193 HG3 -1.39 -0.04 -0.03 -0.04 2.03 0.53 3ml0B1 PRO 193 HD2 -0.54 0.23 0.08 -0.04 3.68 3.41 3ml0B1 PRO 193 HD3 -0.39 -0.02 -0.29 -0.04 3.65 2.91 3ml0B1 ALA 194 H -0.12 0.24 0.14 -0.55 8.40 8.11 3ml0B1 ALA 194 HA -0.05 0.09 -0.05 -0.75 4.34 3.58 3ml0B1 ALA 194 HB3 -0.05 0.00 -0.22 -0.04 1.41 1.10 3ml0B1 PHE 195 H 0.22 0.41 0.04 -0.55 8.34 8.46 3ml0B1 PHE 195 HA -0.12 0.12 0.67 -0.75 4.62 4.54 3ml0B1 PHE 195 HB2 -0.06 0.03 0.19 -0.04 3.15 3.27 3ml0B1 PHE 195 HB3 -0.13 -0.04 0.08 -0.04 3.06 2.93 3ml0B1 PHE 195 HD2 -0.18 0.11 -0.02 -0.04 7.28 7.14 3ml0B1 PHE 195 HE2 -0.26 0.05 -0.15 -0.04 7.38 6.98 3ml0B1 PHE 195 HZ -0.28 -0.06 -0.05 -0.04 7.32 6.89 3ml0B1 LEU 196 H -0.15 0.35 0.08 -0.55 8.37 8.11 3ml0B1 LEU 196 HA -0.09 0.17 0.51 -0.75 4.35 4.19 3ml0B1 LEU 196 HB2 -0.13 -0.04 0.09 -0.04 1.64 1.51 3ml0B1 LEU 196 HB3 -0.09 0.03 -0.02 -0.04 1.64 1.52 3ml0B1 LEU 196 HG -0.08 0.07 -0.14 -0.04 1.64 1.45 3ml0B1 LEU 196 HD13 -0.10 -0.00 -0.10 -0.04 0.93 0.68 3ml0B1 LEU 196 HD23 -0.03 0.01 -0.06 -0.04 0.89 0.78 3ml0B1 PRO 197 HA -0.39 0.09 0.80 -0.51 4.44 4.43 3ml0B1 PRO 197 HB2 -1.50 -0.04 -0.12 -0.04 2.28 0.58 3ml0B1 PRO 197 HB3 -1.57 0.02 0.02 -0.04 2.02 0.45 3ml0B1 PRO 197 HG2 -0.27 -0.01 0.01 -0.04 2.03 1.72 3ml0B1 PRO 197 HG3 -0.65 0.03 0.02 -0.04 2.03 1.39 3ml0B1 PRO 197 HD2 -0.13 0.14 0.29 -0.04 3.68 3.94 3ml0B1 PRO 197 HD3 -0.21 0.32 0.37 -0.04 3.65 4.09 3ml0B1 GLN 198 H -0.17 0.74 0.32 -0.55 8.47 8.81 3ml0B1 GLN 198 HA -0.03 0.14 0.82 -0.75 4.36 4.53 3ml0B1 GLN 198 HB2 -0.05 -0.00 -0.02 -0.04 2.15 2.04 3ml0B1 GLN 198 HB3 0.00 -0.09 0.13 -0.04 2.02 2.02 3ml0B1 GLN 198 HG2 0.03 0.01 -0.15 -0.04 2.40 2.24 3ml0B1 GLN 198 HG3 -0.00 0.04 0.01 -0.04 2.39 2.40 3ml0B1 GLN 198 HE21 -0.01 -0.03 -0.03 -0.04 6.97 6.86 3ml0B1 GLN 198 HE22 -0.00 0.04 -0.03 -0.04 7.69 7.66 3ml0B1 ARG 199 H 0.06 0.23 0.12 -0.55 8.46 8.32 3ml0B1 ARG 199 HA 0.31 0.07 0.59 -0.75 4.34 4.56 3ml0B1 ARG 199 HB2 0.12 0.02 0.04 -0.04 1.90 2.04 3ml0B1 ARG 199 HB3 0.18 0.06 -0.02 -0.04 1.80 1.98 3ml0B1 ARG 199 HG2 0.54 -0.05 -0.15 -0.04 1.67 1.98 3ml0B1 ARG 199 HG3 0.19 0.03 -0.20 -0.04 1.67 1.65 3ml0B1 ARG 199 HD2 0.13 0.02 -0.06 -0.04 3.22 3.26 3ml0B1 ARG 199 HD3 0.17 0.01 -0.13 -0.04 3.22 3.22 3ml0B1 PRO 200 HA 0.07 0.10 0.57 -0.51 4.44 4.68 3ml0B1 PRO 200 HB2 0.07 -0.16 0.09 -0.04 2.28 2.24 3ml0B1 PRO 200 HB3 0.08 0.10 0.18 -0.04 2.02 2.34 3ml0B1 PRO 200 HG2 0.10 -0.10 0.07 -0.04 2.03 2.05 3ml0B1 PRO 200 HG3 0.11 0.11 0.13 -0.04 2.03 2.33 3ml0B1 PRO 200 HD2 0.21 0.05 0.15 -0.04 3.68 4.05 3ml0B1 PRO 200 HD3 0.20 0.29 0.25 -0.04 3.65 4.35 3ml0B1 ALA 201 H 0.05 0.13 0.18 -0.55 8.40 8.21 3ml0B1 ALA 201 HA 0.04 0.18 0.40 -0.75 4.34 4.20 3ml0B1 ALA 201 HB3 0.03 0.00 0.10 -0.04 1.41 1.51 3ml0B1 ASP 202 H 0.04 -0.02 -0.25 -0.55 8.40 7.62 3ml0B1 ASP 202 HA 0.03 0.10 0.44 -0.75 4.63 4.45 3ml0B1 ASP 202 HB2 0.04 -0.02 0.01 -0.04 2.71 2.71 3ml0B1 ASP 202 HB3 0.03 0.00 0.01 -0.04 2.70 2.70 3ml0B1 GLN 203 H 0.05 0.21 -0.37 -0.55 8.47 7.81 3ml0B1 GLN 203 HA 0.03 -0.01 0.45 -0.75 4.36 4.07 3ml0B1 GLN 203 HB2 0.07 -0.12 0.01 -0.04 2.15 2.07 3ml0B1 GLN 203 HB3 0.08 0.12 -0.01 -0.04 2.02 2.16 3ml0B1 GLN 203 HG2 0.02 0.18 -0.32 -0.04 2.40 2.24 3ml0B1 GLN 203 HG3 -0.02 -0.09 -0.02 -0.04 2.39 2.23 3ml0B1 GLN 203 HE21 0.05 -0.06 -0.12 -0.04 6.97 6.81 3ml0B1 GLN 203 HE22 -0.04 0.16 -0.11 -0.04 7.69 7.66 3ml0B1 ASP 204 H 0.01 0.15 0.17 -0.55 8.40 8.18 3ml0B1 ASP 204 HA 0.03 0.14 0.81 -0.75 4.63 4.86 3ml0B1 ASP 204 HB2 0.02 0.08 0.10 -0.04 2.71 2.86 3ml0B1 ASP 204 HB3 0.01 -0.00 0.11 -0.04 2.70 2.78 3ml0B1 ILE 205 H 0.04 0.16 0.13 -0.55 8.25 8.03 3ml0B1 ILE 205 HA 0.04 0.10 0.27 -0.75 4.18 3.84 3ml0B1 ILE 205 HB 0.05 0.01 0.07 -0.04 1.89 1.97 3ml0B1 ILE 205 HG12 0.02 -0.06 -0.02 -0.04 1.49 1.39 3ml0B1 ILE 205 HG13 0.05 -0.03 0.06 -0.04 1.21 1.25 3ml0B1 ILE 205 HG23 0.05 0.02 -0.05 -0.04 0.93 0.92 3ml0B1 ILE 205 HD13 0.05 0.03 -0.04 -0.04 0.88 0.87 3ml0B1 ARG 206 H 0.04 -0.04 -0.18 -0.55 8.46 7.73 3ml0B1 ARG 206 HA 0.06 0.13 0.48 -0.75 4.34 4.26 3ml0B1 ARG 206 HB2 0.10 0.03 0.00 -0.04 1.90 1.99 3ml0B1 ARG 206 HB3 0.18 0.04 -0.01 -0.04 1.80 1.98 3ml0B1 ARG 206 HG2 0.05 -0.14 0.04 -0.04 1.67 1.58 3ml0B1 ARG 206 HG3 0.02 0.02 -0.08 -0.04 1.67 1.60 3ml0B1 ARG 206 HD2 0.02 0.02 -0.03 -0.04 3.22 3.19 3ml0B1 ARG 206 HD3 0.09 0.02 -0.01 -0.04 3.22 3.28 3ml0B1 VAL 207 H 0.01 0.03 -0.18 -0.55 8.24 7.55 3ml0B1 VAL 207 HA -0.02 0.21 0.89 -0.75 4.13 4.46 3ml0B1 VAL 207 HB -0.01 0.06 0.07 -0.04 2.12 2.20 3ml0B1 VAL 207 HG13 -0.01 -0.02 -0.09 -0.04 0.97 0.80 3ml0B1 VAL 207 HG23 -0.00 -0.02 -0.02 -0.04 0.95 0.87 3ml0B1 PRO 208 HA -0.11 0.09 0.51 -0.51 4.44 4.42 3ml0B1 PRO 208 HB2 0.07 -0.04 -0.03 -0.04 2.28 2.23 3ml0B1 PRO 208 HB3 0.03 0.03 -0.06 -0.04 2.02 1.98 3ml0B1 PRO 208 HG2 -0.00 -0.01 0.02 -0.04 2.03 1.99 3ml0B1 PRO 208 HG3 -0.06 0.03 0.04 -0.04 2.03 2.00 3ml0B1 PRO 208 HD2 -0.01 0.06 0.18 -0.04 3.68 3.87 3ml0B1 PRO 208 HD3 -0.04 0.19 0.22 -0.04 3.65 3.97 3ml0B1 ALA 209 H -0.30 0.41 0.34 -0.55 8.40 8.30 3ml0B1 ALA 209 HA -0.07 0.12 0.68 -0.75 4.34 4.32 3ml0B1 ALA 209 HB3 -0.35 0.01 0.05 -0.04 1.41 1.08 3ml0B1 LYS 210 H 0.03 0.12 0.18 -0.55 8.42 8.20 3ml0B1 LYS 210 HA 0.04 0.15 0.61 -0.75 4.32 4.37 3ml0B1 LYS 210 HB2 0.07 -0.05 0.20 -0.04 1.87 2.04 3ml0B1 LYS 210 HB3 0.07 -0.06 0.04 -0.04 1.79 1.80 3ml0B1 LYS 210 HG2 0.02 0.07 0.04 -0.04 1.46 1.55 3ml0B1 LYS 210 HG3 0.02 0.05 0.06 -0.04 1.46 1.55 3ml0B1 LYS 210 HD2 0.03 -0.02 0.01 -0.04 1.69 1.67 3ml0B1 LYS 210 HD3 0.03 -0.03 0.01 -0.04 1.68 1.65 3ml0B1 LYS 210 HE2 0.01 0.03 0.00 -0.04 2.99 2.98 3ml0B1 LYS 210 HE3 0.01 0.04 0.01 -0.04 2.99 3.01 3ml0B1 GLY 211 H 0.06 0.66 0.23 -0.55 8.43 8.84 3ml0B1 GLY 211 HA2 0.12 0.11 0.66 -0.51 4.01 4.38 3ml0B1 GLY 211 HA3 0.04 -0.02 0.12 -0.51 4.01 3.65 3ml0B1 ASP 212 H 0.21 0.07 -0.10 -0.55 8.40 8.03 3ml0B1 ASP 212 HA 0.37 0.58 1.01 -0.75 4.63 5.83 3ml0B1 ASP 212 HB2 0.47 0.04 0.12 -0.04 2.71 3.30 3ml0B1 ASP 212 HB3 0.26 0.06 -0.06 -0.04 2.70 2.92 3ml0B1 GLY 213 H 0.21 0.09 0.09 -0.55 8.43 8.27 3ml0B1 GLY 213 HA2 -0.05 0.08 0.26 -0.51 4.01 3.79 3ml0B1 GLY 213 HA3 -0.27 0.20 0.79 -0.51 4.01 4.22 3ml0B1 SER 214 H 0.07 0.03 -0.21 -0.55 8.46 7.80 3ml0B1 SER 214 HA 0.02 0.16 0.52 -0.75 4.49 4.43 3ml0B1 SER 214 HB2 0.06 -0.05 0.04 -0.04 3.95 3.96 3ml0B1 SER 214 HB3 0.04 0.04 0.04 -0.04 3.93 4.01 3ml0B1 MET 215 H 0.10 -0.01 -0.13 -0.55 8.47 7.88 3ml0B1 MET 215 HA 0.09 0.21 0.90 -0.75 4.52 4.97 3ml0B1 MET 215 HB2 0.07 -0.04 -0.00 -0.04 2.15 2.13 3ml0B1 MET 215 HB3 0.11 0.11 0.30 -0.04 2.03 2.52 3ml0B1 MET 215 HG2 0.08 0.06 -0.06 -0.04 2.63 2.67 3ml0B1 MET 215 HG3 0.07 0.02 -0.00 -0.04 2.56 2.60 3ml0B1 MET 215 HE3 0.03 0.03 -0.11 -0.04 2.10 2.02 3ml0B1 GLU 216 H 0.10 0.29 -0.03 -0.55 8.60 8.42 3ml0B1 GLU 216 HA 0.07 0.15 0.82 -0.75 4.29 4.58 3ml0B1 GLU 216 HB2 0.08 0.08 -0.09 -0.04 2.09 2.13 3ml0B1 GLU 216 HB3 0.07 0.03 0.05 -0.04 1.99 2.10 3ml0B1 GLU 216 HG2 0.10 -0.19 -0.50 -0.04 2.34 1.70 3ml0B1 GLU 216 HG3 0.07 0.07 -0.08 -0.04 2.34 2.36 3ml0B1 TRP 217 H 0.13 0.10 0.08 -0.55 7.97 7.73 3ml0B1 TRP 217 HA 0.10 0.13 0.57 -0.75 4.62 4.67 3ml0B1 TRP 217 HB2 0.11 -0.00 0.08 -0.04 3.23 3.37 3ml0B1 TRP 217 HB3 0.09 -0.05 -0.05 -0.04 3.23 3.17 3ml0B1 TRP 217 HD1 0.11 0.04 -0.20 -0.04 7.22 7.13 3ml0B1 TRP 217 HE1 0.08 0.03 -0.16 -0.04 10.20 10.11 3ml0B1 TRP 217 HE3 0.11 -0.01 -0.06 -0.04 7.59 7.59 3ml0B1 TRP 217 HZ2 0.09 -0.02 -0.14 -0.04 7.44 7.33 3ml0B1 TRP 217 HZ3 0.09 0.07 -0.20 -0.04 7.13 7.04 3ml0B1 TRP 217 HH2 0.09 -0.00 -0.29 -0.04 7.19 6.95 3ml0B1 LEU 218 H 0.24 0.51 0.32 -0.55 8.37 8.89 3ml0B1 LEU 218 HA 0.12 0.08 0.57 -0.75 4.35 4.37 3ml0B1 LEU 218 HB2 0.08 0.09 0.09 -0.04 1.64 1.87 3ml0B1 LEU 218 HB3 0.06 -0.05 0.07 -0.04 1.64 1.69 3ml0B1 LEU 218 HG 0.12 0.06 0.07 -0.04 1.64 1.85 3ml0B1 LEU 218 HD13 0.06 -0.02 -0.09 -0.04 0.93 0.85 3ml0B1 LEU 218 HD23 0.07 -0.01 0.01 -0.04 0.89 0.91 3ml0B1 GLY 219 H 0.11 0.11 -0.01 -0.55 8.43 8.10 3ml0B1 GLY 219 HA2 0.07 0.04 0.22 -0.51 4.01 3.83 3ml0B1 GLY 219 HA3 0.03 0.18 0.58 -0.51 4.01 4.28 3ml0B1 ILE 220 H -0.03 0.14 0.12 -0.55 8.25 7.93 3ml0B1 ILE 220 HA -0.19 0.08 0.71 -0.75 4.18 4.03 3ml0B1 ILE 220 HB -0.14 -0.04 0.09 -0.04 1.89 1.76 3ml0B1 ILE 220 HG12 -0.03 0.07 -0.06 -0.04 1.49 1.43 3ml0B1 ILE 220 HG13 -0.01 -0.17 0.01 -0.04 1.21 1.01 3ml0B1 ILE 220 HG23 -0.37 0.08 -0.14 -0.04 0.93 0.46 3ml0B1 ILE 220 HD13 0.19 0.01 0.01 -0.04 0.88 1.05 3ml0B1 LYS 221 H -0.17 0.77 0.35 -0.55 8.42 8.82 3ml0B1 LYS 221 HA -0.09 -0.04 0.41 -0.75 4.32 3.84 3ml0B1 LYS 221 HB2 -0.13 0.17 -0.01 -0.04 1.87 1.87 3ml0B1 LYS 221 HB3 -0.12 0.08 -0.04 -0.04 1.79 1.67 3ml0B1 LYS 221 HG2 -0.07 0.00 -0.02 -0.04 1.46 1.33 3ml0B1 LYS 221 HG3 -0.06 -0.09 0.03 -0.04 1.46 1.30 3ml0B1 LYS 221 HD2 -0.05 -0.09 -0.07 -0.04 1.69 1.44 3ml0B1 LYS 221 HD3 -0.09 0.08 -0.46 -0.04 1.68 1.16 3ml0B1 LYS 221 HE2 -0.06 0.03 -0.06 -0.04 2.99 2.86 3ml0B1 LYS 221 HE3 -0.03 -0.04 -0.02 -0.04 2.99 2.86 3ml0B1 SER 222 H -0.08 0.03 0.15 -0.55 8.46 8.01 3ml0B1 SER 222 HA -0.10 0.18 0.45 -0.75 4.49 4.27 3ml0B1 SER 222 HB2 -0.05 0.08 0.14 -0.04 3.95 4.08 3ml0B1 SER 222 HB3 -0.05 -0.04 0.09 -0.04 3.93 3.89 3ml0B1 PHE 223 H 0.06 0.13 0.17 -0.55 8.34 8.15 3ml0B1 PHE 223 HA -0.16 0.21 0.49 -0.75 4.62 4.40 3ml0B1 PHE 223 HB2 -0.16 0.06 0.12 -0.04 3.15 3.13 3ml0B1 PHE 223 HB3 -0.11 -0.06 0.07 -0.04 3.06 2.92 3ml0B1 PHE 223 HD2 -0.14 0.02 -0.07 -0.04 7.28 7.05 3ml0B1 PHE 223 HE2 -0.16 0.00 -0.21 -0.04 7.38 6.97 3ml0B1 PHE 223 HZ -0.19 -0.00 -0.07 -0.04 7.32 7.02 3ml0B1 ASP 224 H -0.01 -0.01 -0.16 -0.55 8.40 7.67 3ml0B1 ASP 224 HA -0.11 0.14 0.42 -0.75 4.63 4.32 3ml0B1 ASP 224 HB2 -0.04 -0.06 -0.00 -0.04 2.71 2.57 3ml0B1 ASP 224 HB3 -0.04 0.06 0.00 -0.04 2.70 2.68 3ml0B1 ALA 225 H -0.12 0.12 -0.50 -0.55 8.40 7.35 3ml0B1 ALA 225 HA -0.09 0.06 0.43 -0.75 4.34 3.99 3ml0B1 ALA 225 HB3 -0.09 0.02 -0.01 -0.04 1.41 1.29 3ml0B1 ILE 226 H -0.30 0.13 -0.35 -0.55 8.25 7.18 3ml0B1 ILE 226 HA -0.20 0.07 0.46 -0.75 4.18 3.75 3ml0B1 ILE 226 HB -0.75 0.15 0.14 -0.04 1.89 1.38 3ml0B1 ILE 226 HG12 -0.23 -0.14 0.10 -0.04 1.49 1.18 3ml0B1 ILE 226 HG13 -0.20 0.02 0.07 -0.04 1.21 1.06 3ml0B1 ILE 226 HG23 -0.39 0.02 -0.28 -0.04 0.93 0.24 3ml0B1 ILE 226 HD13 -0.19 -0.01 0.06 -0.04 0.88 0.70 3ml0B1 PRO 227 HA -0.08 0.06 0.41 -0.51 4.44 4.32 3ml0B1 PRO 227 HB2 0.01 0.00 -0.16 -0.04 2.28 2.09 3ml0B1 PRO 227 HB3 -0.03 0.02 -0.02 -0.04 2.02 1.95 3ml0B1 PRO 227 HG2 -0.11 -0.03 0.10 -0.04 2.03 1.94 3ml0B1 PRO 227 HG3 -0.04 -0.01 0.02 -0.04 2.03 1.96 3ml0B1 PRO 227 HD2 -0.15 0.15 0.24 -0.04 3.68 3.87 3ml0B1 PRO 227 HD3 -0.10 0.22 0.21 -0.04 3.65 3.94 3ml0B1 LYS 228 H -0.02 0.24 0.16 -0.55 8.42 8.24 3ml0B1 LYS 228 HA -0.03 0.17 0.78 -0.75 4.32 4.49 3ml0B1 LYS 228 HB2 0.25 -0.07 -0.02 -0.04 1.87 1.99 3ml0B1 LYS 228 HB3 -0.03 0.04 -0.06 -0.04 1.79 1.69 3ml0B1 LYS 228 HG2 -0.09 0.20 -0.00 -0.04 1.46 1.52 3ml0B1 LYS 228 HG3 0.05 -0.07 0.05 -0.04 1.46 1.44 3ml0B1 LYS 228 HD2 0.13 -0.11 -0.07 -0.04 1.69 1.59 3ml0B1 LYS 228 HD3 -0.16 0.04 -0.10 -0.04 1.68 1.41 3ml0B1 LYS 228 HE2 -0.00 -0.09 -0.07 -0.04 2.99 2.79 3ml0B1 LYS 228 HE3 -0.14 0.21 -0.01 -0.04 2.99 3.01 3ml0B1 ALA 229 H 0.21 0.71 0.24 -0.55 8.40 9.02 3ml0B1 ALA 229 HA 0.09 0.14 0.90 -0.75 4.34 4.72 3ml0B1 ALA 229 HB3 0.16 0.01 -0.02 -0.04 1.41 1.52 3ml0B1 TYR 230 H 0.04 0.28 0.07 -0.55 8.29 8.14 3ml0B1 TYR 230 HA -0.45 0.10 1.08 -0.75 4.56 4.53 3ml0B1 TYR 230 HB2 -0.96 -0.02 -0.09 -0.04 3.06 1.96 3ml0B1 TYR 230 HB3 -0.36 0.03 0.10 -0.04 2.98 2.71 3ml0B1 TYR 230 HD2 -1.20 0.00 -0.10 -0.04 7.15 5.81 3ml0B1 TYR 230 HE2 -0.41 -0.03 -0.14 -0.04 6.85 6.23 3ml0B1 ASN 231 H -0.50 0.63 0.30 -0.55 8.53 8.41 3ml0B1 ASN 231 HA -0.29 0.04 0.42 -0.75 4.76 4.18 3ml0B1 ASN 231 HB2 -0.46 0.06 -0.08 -0.04 2.88 2.36 3ml0B1 ASN 231 HB3 -0.24 0.03 0.12 -0.04 2.79 2.66 3ml0B1 ASN 231 HD21 -0.51 -0.13 0.01 -0.04 7.03 6.36 3ml0B1 ASN 231 HD22 -0.71 0.03 -0.07 -0.04 7.74 6.95 3ml0B1 PRO 232 HA -0.09 0.19 0.48 -0.51 4.44 4.51 3ml0B1 PRO 232 HB2 -0.18 -0.11 0.06 -0.04 2.28 2.01 3ml0B1 PRO 232 HB3 -0.12 0.09 0.06 -0.04 2.02 2.01 3ml0B1 PRO 232 HG2 -0.17 -0.24 0.02 -0.04 2.03 1.60 3ml0B1 PRO 232 HG3 -0.15 0.20 -0.11 -0.04 2.03 1.93 3ml0B1 PRO 232 HD2 -0.14 0.06 0.06 -0.04 3.68 3.62 3ml0B1 PRO 232 HD3 -0.12 0.13 -0.07 -0.04 3.65 3.55 3ml0B1 PRO 233 HA -0.05 0.11 0.43 -0.51 4.44 4.43 3ml0B1 PRO 233 HB2 -0.04 0.02 0.01 -0.04 2.28 2.23 3ml0B1 PRO 233 HB3 -0.03 0.03 0.11 -0.04 2.02 2.10 3ml0B1 PRO 233 HG2 -0.04 0.03 0.10 -0.04 2.03 2.09 3ml0B1 PRO 233 HG3 -0.04 0.07 0.12 -0.04 2.03 2.14 3ml0B1 PRO 233 HD2 -0.07 0.07 0.23 -0.04 3.68 3.86 3ml0B1 PRO 233 HD3 -0.06 0.20 0.26 -0.04 3.65 4.01 3ml0B1 GLN 234 H -0.14 0.03 -0.29 -0.55 8.47 7.54 3ml0B1 GLN 234 HA -0.01 0.14 0.52 -0.75 4.36 4.26 3ml0B1 GLN 234 HB2 -0.29 0.06 0.03 -0.04 2.15 1.91 3ml0B1 GLN 234 HB3 -0.17 -0.01 0.07 -0.04 2.02 1.87 3ml0B1 GLN 234 HG2 -0.31 -0.13 0.05 -0.04 2.40 1.97 3ml0B1 GLN 234 HG3 -0.78 -0.11 0.01 -0.04 2.39 1.47 3ml0B1 GLN 234 HE21 -0.45 -0.06 0.03 -0.04 6.97 6.44 3ml0B1 GLN 234 HE22 -1.16 0.33 0.08 -0.04 7.69 6.90 3ml0B1 GLY 235 H -0.12 0.18 -0.25 -0.55 8.43 7.70 3ml0B1 GLY 235 HA2 -0.02 0.03 0.25 -0.51 4.01 3.77 3ml0B1 GLY 235 HA3 0.08 0.14 0.56 -0.51 4.01 4.28 3ml0B1 TYR 236 H -0.31 0.11 -0.04 -0.55 8.29 7.50 3ml0B1 TYR 236 HA -0.06 0.16 0.61 -0.75 4.56 4.52 3ml0B1 TYR 236 HB2 -0.37 0.09 0.07 -0.04 3.06 2.82 3ml0B1 TYR 236 HB3 -0.16 0.07 -0.08 -0.04 2.98 2.77 3ml0B1 TYR 236 HD2 -0.25 0.06 -0.33 -0.04 7.15 6.59 3ml0B1 TYR 236 HE2 -0.08 0.02 -0.06 -0.04 6.85 6.69 3ml0B1 LEU 237 H 0.08 0.40 0.20 -0.55 8.37 8.50 3ml0B1 LEU 237 HA -0.06 0.15 0.91 -0.75 4.35 4.60 3ml0B1 LEU 237 HB2 0.10 -0.06 0.08 -0.04 1.64 1.72 3ml0B1 LEU 237 HB3 0.06 0.07 -0.07 -0.04 1.64 1.67 3ml0B1 LEU 237 HG -0.04 -0.07 -0.39 -0.04 1.64 1.10 3ml0B1 LEU 237 HD13 0.10 0.01 -0.29 -0.04 0.93 0.71 3ml0B1 LEU 237 HD23 -0.03 0.02 -0.06 -0.04 0.89 0.79 3ml0B1 VAL 238 H 0.02 0.22 0.14 -0.55 8.24 8.07 3ml0B1 VAL 238 HA 0.15 0.36 1.15 -0.75 4.13 5.04 3ml0B1 VAL 238 HB 0.13 -0.03 0.07 -0.04 2.12 2.25 3ml0B1 VAL 238 HG13 0.20 -0.02 -0.09 -0.04 0.97 1.03 3ml0B1 VAL 238 HG23 0.16 -0.01 -0.19 -0.04 0.95 0.87 3ml0B1 ASN 239 H 0.12 0.63 0.30 -0.55 8.53 9.03 3ml0B1 ASN 239 HA 0.09 0.03 0.60 -0.75 4.76 4.72 3ml0B1 ASN 239 HB2 -0.02 0.12 -0.10 -0.04 2.88 2.85 3ml0B1 ASN 239 HB3 0.21 -0.00 0.01 -0.04 2.79 2.96 3ml0B1 ASN 239 HD21 0.07 0.08 -0.19 -0.04 7.03 6.95 3ml0B1 ASN 239 HD22 -0.05 0.12 -0.10 -0.04 7.74 7.67 3ml0B1 TRP 240 H 0.26 0.08 0.01 -0.55 7.97 7.78 3ml0B1 TRP 240 HA 0.09 0.51 0.96 -0.75 4.62 5.43 3ml0B1 TRP 240 HB2 0.09 -0.06 -0.07 -0.04 3.23 3.16 3ml0B1 TRP 240 HB3 0.08 -0.15 0.07 -0.04 3.23 3.18 3ml0B1 TRP 240 HD1 0.07 0.21 -0.36 -0.04 7.22 7.10 3ml0B1 TRP 240 HE1 0.06 0.08 -0.11 -0.04 10.20 10.19 3ml0B1 TRP 240 HE3 0.04 -0.10 -0.01 -0.04 7.59 7.48 3ml0B1 TRP 240 HZ2 0.08 0.10 0.02 -0.04 7.44 7.59 3ml0B1 TRP 240 HZ3 -0.03 -0.06 -0.01 -0.04 7.13 7.00 3ml0B1 TRP 240 HH2 0.02 0.23 0.03 -0.04 7.19 7.42 3ml0B1 ASN 241 H 0.27 0.27 -0.02 -0.55 8.53 8.50 3ml0B1 ASN 241 HA 0.16 0.07 0.29 -0.75 4.76 4.54 3ml0B1 ASN 241 HB2 0.19 0.08 -0.08 -0.04 2.88 3.02 3ml0B1 ASN 241 HB3 0.15 -0.03 0.16 -0.04 2.79 3.03 3ml0B1 ASN 241 HD21 0.17 -0.03 0.15 -0.04 7.03 7.29 3ml0B1 ASN 241 HD22 0.20 -0.06 0.16 -0.04 7.74 8.00 3ml0B1 ASN 242 H 0.09 -0.19 -0.65 -0.55 8.53 7.24 3ml0B1 ASN 242 HA -0.10 0.08 0.38 -0.75 4.76 4.37 3ml0B1 ASN 242 HB2 -0.23 -0.12 0.16 -0.04 2.88 2.65 3ml0B1 ASN 242 HB3 0.00 -0.09 0.04 -0.04 2.79 2.70 3ml0B1 ASN 242 HD21 -0.00 0.23 0.05 -0.04 7.03 7.27 3ml0B1 ASN 242 HD22 0.02 -0.11 0.01 -0.04 7.74 7.61 3ml0B1 LYS 243 H -0.80 0.01 0.07 -0.55 8.42 7.14 3ml0B1 LYS 243 HA -1.94 0.18 0.50 -0.75 4.32 2.30 3ml0B1 LYS 243 HB2 -0.70 -0.06 0.05 -0.04 1.87 1.11 3ml0B1 LYS 243 HB3 -0.38 -0.03 -0.05 -0.04 1.79 1.28 3ml0B1 LYS 243 HG2 -0.27 -0.00 -0.14 -0.04 1.46 1.01 3ml0B1 LYS 243 HG3 -0.36 0.06 0.01 -0.04 1.46 1.13 3ml0B1 LYS 243 HD2 0.00 -0.05 -0.06 -0.04 1.69 1.54 3ml0B1 LYS 243 HD3 -0.09 -0.06 -0.15 -0.04 1.68 1.33 3ml0B1 LYS 243 HE2 -0.03 0.19 0.04 -0.04 2.99 3.15 3ml0B1 LYS 243 HE3 0.06 0.33 0.10 -0.04 2.99 3.43 3ml0B1 PRO 244 HA -0.02 0.06 0.36 -0.51 4.44 4.33 3ml0B1 PRO 244 HB2 -0.02 -0.02 0.09 -0.04 2.28 2.29 3ml0B1 PRO 244 HB3 0.03 0.03 0.01 -0.04 2.02 2.05 3ml0B1 PRO 244 HG2 -0.01 0.06 0.03 -0.04 2.03 2.07 3ml0B1 PRO 244 HG3 -0.03 0.02 -0.01 -0.04 2.03 1.97 3ml0B1 PRO 244 HD2 -0.32 0.08 0.18 -0.04 3.68 3.58 3ml0B1 PRO 244 HD3 -0.73 0.21 0.24 -0.04 3.65 3.32 3ml0B1 ALA 245 H -0.08 0.26 0.04 -0.55 8.40 8.08 3ml0B1 ALA 245 HA -0.03 0.15 0.55 -0.75 4.34 4.26 3ml0B1 ALA 245 HB3 0.02 0.03 -0.15 -0.04 1.41 1.28 3ml0B1 PRO 246 HA -0.01 0.03 0.62 -0.51 4.44 4.57 3ml0B1 PRO 246 HB2 -0.00 0.03 0.01 -0.04 2.28 2.28 3ml0B1 PRO 246 HB3 -0.01 0.02 0.07 -0.04 2.02 2.06 3ml0B1 PRO 246 HG2 -0.01 0.04 0.13 -0.04 2.03 2.15 3ml0B1 PRO 246 HG3 -0.01 0.03 0.07 -0.04 2.03 2.08 3ml0B1 PRO 246 HD2 -0.01 0.12 0.17 -0.04 3.68 3.92 3ml0B1 PRO 246 HD3 -0.02 0.14 0.14 -0.04 3.65 3.87 3ml0B1 ASP 247 H 0.01 0.12 0.21 -0.55 8.40 8.20 3ml0B1 ASP 247 HA 0.01 -0.03 0.28 -0.75 4.63 4.15 3ml0B1 ASP 247 HB2 0.00 -0.08 0.19 -0.04 2.71 2.78 3ml0B1 ASP 247 HB3 -0.00 0.38 0.66 -0.04 2.70 3.70 3ml0B1 LYS 248 H 0.02 0.21 0.17 -0.55 8.42 8.26 3ml0B1 LYS 248 HA 0.03 0.13 0.88 -0.75 4.32 4.62 3ml0B1 LYS 248 HB2 0.03 -0.01 0.15 -0.04 1.87 2.00 3ml0B1 LYS 248 HB3 0.04 0.05 0.08 -0.04 1.79 1.92 3ml0B1 LYS 248 HG2 -0.01 0.03 -0.16 -0.04 1.46 1.29 3ml0B1 LYS 248 HG3 -0.01 -0.04 -0.00 -0.04 1.46 1.37 3ml0B1 LYS 248 HD2 -0.00 0.03 -0.25 -0.04 1.69 1.42 3ml0B1 LYS 248 HD3 -0.02 0.03 -0.19 -0.04 1.68 1.46 3ml0B1 LYS 248 HE2 -0.03 -0.01 -0.00 -0.04 2.99 2.90 3ml0B1 LYS 248 HE3 -0.01 -0.04 0.00 -0.04 2.99 2.90 3ml0B1 THR 249 H 0.06 0.13 0.17 -0.55 8.28 8.09 3ml0B1 THR 249 HA 0.11 0.03 0.50 -0.75 4.39 4.28 3ml0B1 THR 249 HB 0.08 0.04 0.11 -0.04 4.32 4.51 3ml0B1 THR 249 HG23 0.06 0.00 0.04 -0.04 1.22 1.28 3ml0B1 ASN 250 H 0.14 0.04 0.19 -0.55 8.53 8.34 3ml0B1 ASN 250 HA 0.22 0.07 0.57 -0.75 4.76 4.86 3ml0B1 ASN 250 HB2 0.13 -0.08 0.18 -0.04 2.88 3.06 3ml0B1 ASN 250 HB3 -0.22 0.31 0.17 -0.04 2.79 3.01 3ml0B1 ASN 250 HD21 0.25 0.13 0.18 -0.04 7.03 7.55 3ml0B1 ASN 250 HD22 0.32 0.05 0.12 -0.04 7.74 8.19 3ml0B1 THR 251 H -0.12 0.15 0.23 -0.55 8.28 7.99 3ml0B1 THR 251 HA -0.03 0.12 0.57 -0.75 4.39 4.29 3ml0B1 THR 251 HB -0.01 -0.12 0.14 -0.04 4.32 4.29 3ml0B1 THR 251 HG23 0.18 0.03 -0.08 -0.04 1.22 1.31 3ml0B1 ASP 252 H -0.09 0.12 0.16 -0.55 8.40 8.04 3ml0B1 ASP 252 HA -0.08 0.10 0.47 -0.75 4.63 4.37 3ml0B1 ASP 252 HB2 -0.02 0.04 0.12 -0.04 2.71 2.81 3ml0B1 ASP 252 HB3 -0.02 0.35 0.22 -0.04 2.70 3.21 3ml0B1 THR 253 H -0.28 -0.08 -0.18 -0.55 8.28 7.19 3ml0B1 THR 253 HA -0.21 0.21 0.78 -0.75 4.39 4.42 3ml0B1 THR 253 HB -0.24 -0.01 -0.01 -0.04 4.32 4.02 3ml0B1 THR 253 HG23 -0.47 -0.01 0.00 -0.04 1.22 0.70 3ml0B1 TYR 254 H -0.46 -0.05 -0.10 -0.55 8.29 7.13 3ml0B1 TYR 254 HA -0.46 0.20 0.91 -0.75 4.56 4.46 3ml0B1 TYR 254 HB2 -0.81 -0.07 0.05 -0.04 3.06 2.20 3ml0B1 TYR 254 HB3 -1.25 0.07 -0.03 -0.04 2.98 1.73 3ml0B1 TYR 254 HD2 -0.09 -0.02 -0.05 -0.04 7.15 6.95 3ml0B1 TYR 254 HE2 0.06 0.03 -0.02 -0.04 6.85 6.88 3ml0B1 TYR 255 H -0.37 0.26 0.12 -0.55 8.29 7.75 3ml0B1 TYR 255 HA -0.31 0.10 0.84 -0.75 4.56 4.43 3ml0B1 TYR 255 HB2 -0.16 -0.03 0.04 -0.04 3.06 2.87 3ml0B1 TYR 255 HB3 -0.09 0.00 -0.02 -0.04 2.98 2.83 3ml0B1 TYR 255 HD2 -0.10 -0.05 -0.13 -0.04 7.15 6.83 3ml0B1 TYR 255 HE2 -0.07 0.01 -0.13 -0.04 6.85 6.62 3ml0B1 TRP 256 H 0.20 0.16 0.15 -0.55 7.97 7.93 3ml0B1 TRP 256 HA 0.05 0.21 0.95 -0.75 4.62 5.09 3ml0B1 TRP 256 HB2 0.05 0.00 0.02 -0.04 3.23 3.26 3ml0B1 TRP 256 HB3 0.03 0.02 0.06 -0.04 3.23 3.30 3ml0B1 TRP 256 HD1 0.01 -0.04 0.00 -0.04 7.22 7.16 3ml0B1 TRP 256 HE1 -0.03 0.38 0.05 -0.04 10.20 10.57 3ml0B1 TRP 256 HE3 0.04 -0.04 -0.05 -0.04 7.59 7.50 3ml0B1 TRP 256 HZ2 -0.24 0.13 -0.08 -0.04 7.44 7.21 3ml0B1 TRP 256 HZ3 0.02 0.06 0.02 -0.04 7.13 7.19 3ml0B1 TRP 256 HH2 -0.02 0.21 0.10 -0.04 7.19 7.43 3ml0B1 THR 257 H 0.21 0.28 0.16 -0.55 8.28 8.38 3ml0B1 THR 257 HA 0.15 0.16 0.55 -0.75 4.39 4.49 3ml0B1 THR 257 HB 0.07 0.14 -0.10 -0.04 4.32 4.39 3ml0B1 THR 257 HG23 -0.14 -0.04 -0.01 -0.04 1.22 0.99 3ml0B1 TYR 258 H 0.27 0.15 0.12 -0.55 8.29 8.27 3ml0B1 TYR 258 HA 0.01 0.11 0.42 -0.75 4.56 4.34 3ml0B1 TYR 258 HB2 0.01 0.04 0.07 -0.04 3.06 3.14 3ml0B1 TYR 258 HB3 0.01 0.02 0.11 -0.04 2.98 3.08 3ml0B1 TYR 258 HD2 0.01 -0.00 -0.06 -0.04 7.15 7.06 3ml0B1 TYR 258 HE2 0.03 0.01 -0.32 -0.04 6.85 6.52 3ml0B1 GLY 259 H -0.89 0.03 -0.20 -0.55 8.43 6.82 3ml0B1 GLY 259 HA2 -1.33 0.10 0.69 -0.51 4.01 2.97 3ml0B1 GLY 259 HA3 -1.18 -0.02 0.26 -0.51 4.01 2.56 3ml0B1 ASP 260 H -0.06 0.28 0.21 -0.55 8.40 8.28 3ml0B1 ASP 260 HA 0.00 0.17 0.81 -0.75 4.63 4.85 3ml0B1 ASP 260 HB2 0.03 0.21 -0.24 -0.04 2.71 2.68 3ml0B1 ASP 260 HB3 0.05 -0.08 0.04 -0.04 2.70 2.67 3ml0B1 ARG 261 H -0.04 0.26 0.17 -0.55 8.46 8.29 3ml0B1 ARG 261 HA -0.08 0.11 0.42 -0.75 4.34 4.04 3ml0B1 ARG 261 HB2 -1.01 0.10 0.12 -0.04 1.90 1.07 3ml0B1 ARG 261 HB3 -0.37 -0.00 0.15 -0.04 1.80 1.53 3ml0B1 ARG 261 HG2 -0.24 -0.05 0.12 -0.04 1.67 1.46 3ml0B1 ARG 261 HG3 -0.17 -0.13 0.14 -0.04 1.67 1.47 3ml0B1 ARG 261 HD2 -0.36 0.20 -0.02 -0.04 3.22 3.00 3ml0B1 ARG 261 HD3 -1.43 -0.07 -0.06 -0.04 3.22 1.62 3ml0B1 MET 262 H 0.06 0.05 -0.43 -0.55 8.47 7.60 3ml0B1 MET 262 HA 0.32 0.11 0.50 -0.75 4.52 4.70 3ml0B1 MET 262 HB2 0.12 -0.01 0.07 -0.04 2.15 2.30 3ml0B1 MET 262 HB3 0.09 0.03 0.03 -0.04 2.03 2.14 3ml0B1 MET 262 HG2 0.14 -0.07 -0.15 -0.04 2.63 2.51 3ml0B1 MET 262 HG3 0.16 -0.03 -0.08 -0.04 2.56 2.57 3ml0B1 MET 262 HE3 0.05 0.04 0.01 -0.04 2.10 2.16 3ml0B1 ASN 263 H 0.13 0.39 -0.09 -0.55 8.53 8.42 3ml0B1 ASN 263 HA 0.11 -0.02 0.36 -0.75 4.76 4.46 3ml0B1 ASN 263 HB2 0.20 0.14 0.14 -0.04 2.88 3.32 3ml0B1 ASN 263 HB3 0.09 0.01 0.10 -0.04 2.79 2.94 3ml0B1 ASN 263 HD21 0.19 0.16 0.17 -0.04 7.03 7.51 3ml0B1 ASN 263 HD22 0.39 -0.06 0.22 -0.04 7.74 8.25 3ml0B1 GLU 264 H 0.11 0.31 -0.64 -0.55 8.60 7.83 3ml0B1 GLU 264 HA 0.01 0.08 0.49 -0.75 4.29 4.11 3ml0B1 GLU 264 HB2 0.23 0.17 0.10 -0.04 2.09 2.54 3ml0B1 GLU 264 HB3 0.10 0.02 0.04 -0.04 1.99 2.11 3ml0B1 GLU 264 HG2 0.02 -0.13 0.03 -0.04 2.34 2.22 3ml0B1 GLU 264 HG3 -0.03 0.06 -0.00 -0.04 2.34 2.33 3ml0B1 LEU 265 H 0.16 0.40 -0.05 -0.55 8.37 8.34 3ml0B1 LEU 265 HA -0.15 0.20 0.80 -0.75 4.35 4.45 3ml0B1 LEU 265 HB2 0.14 0.04 0.12 -0.04 1.64 1.90 3ml0B1 LEU 265 HB3 -0.05 -0.02 -0.04 -0.04 1.64 1.48 3ml0B1 LEU 265 HG 0.10 0.02 -0.08 -0.04 1.64 1.63 3ml0B1 LEU 265 HD13 -0.08 -0.01 -0.09 -0.04 0.93 0.71 3ml0B1 LEU 265 HD23 -0.90 0.02 -0.10 -0.04 0.89 -0.13 3ml0B1 VAL 266 H 0.13 0.36 0.06 -0.55 8.24 8.23 3ml0B1 VAL 266 HA 0.23 0.08 0.35 -0.75 4.13 4.03 3ml0B1 VAL 266 HB 0.12 -0.00 0.02 -0.04 2.12 2.22 3ml0B1 VAL 266 HG13 0.21 0.01 -0.06 -0.04 0.97 1.09 3ml0B1 VAL 266 HG23 0.16 0.06 -0.03 -0.04 0.95 1.09 3ml0B1 SER 267 H 0.04 0.40 -0.22 -0.55 8.46 8.13 3ml0B1 SER 267 HA 0.03 0.03 0.36 -0.75 4.49 4.15 3ml0B1 SER 267 HB2 -0.00 0.05 0.14 -0.04 3.95 4.10 3ml0B1 SER 267 HB3 -0.06 0.09 0.00 -0.04 3.93 3.92 3ml0B1 GLN 268 H -0.15 0.25 -0.62 -0.55 8.47 7.41 3ml0B1 GLN 268 HA -0.29 0.07 0.50 -0.75 4.36 3.89 3ml0B1 GLN 268 HB2 -0.79 0.24 0.07 -0.04 2.15 1.63 3ml0B1 GLN 268 HB3 -1.49 -0.07 0.03 -0.04 2.02 0.45 3ml0B1 GLN 268 HG2 -0.49 -0.05 0.01 -0.04 2.40 1.82 3ml0B1 GLN 268 HG3 -0.38 0.08 -0.01 -0.04 2.39 2.04 3ml0B1 GLN 268 HE21 -0.61 0.09 0.19 -0.04 6.97 6.60 3ml0B1 GLN 268 HE22 -0.59 0.05 0.17 -0.04 7.69 7.28 3ml0B1 TYR 269 H 0.06 0.39 -0.32 -0.55 8.29 7.87 3ml0B1 TYR 269 HA -0.06 0.09 0.63 -0.75 4.56 4.46 3ml0B1 TYR 269 HB2 -0.32 0.16 0.14 -0.04 3.06 3.01 3ml0B1 TYR 269 HB3 -0.47 -0.00 0.02 -0.04 2.98 2.48 3ml0B1 TYR 269 HD2 -0.24 0.08 -0.01 -0.04 7.15 6.94 3ml0B1 TYR 269 HE2 -0.21 -0.03 -0.11 -0.04 6.85 6.46 3ml0B1 GLN 270 H 0.09 0.23 -0.26 -0.55 8.47 7.98 3ml0B1 GLN 270 HA 0.14 0.20 0.72 -0.75 4.36 4.66 3ml0B1 GLN 270 HB2 0.07 -0.03 0.20 -0.04 2.15 2.35 3ml0B1 GLN 270 HB3 0.11 -0.03 0.05 -0.04 2.02 2.11 3ml0B1 GLN 270 HG2 0.06 0.15 0.09 -0.04 2.40 2.66 3ml0B1 GLN 270 HG3 0.05 -0.05 0.04 -0.04 2.39 2.39 3ml0B1 GLN 270 HE21 0.21 -0.07 -0.08 -0.04 6.97 7.00 3ml0B1 GLN 270 HE22 0.17 0.03 -0.12 -0.04 7.69 7.73 3ml0B1 GLN 271 H 0.21 0.19 -0.70 -0.55 8.47 7.62 3ml0B1 GLN 271 HA 0.04 0.15 0.89 -0.75 4.36 4.68 3ml0B1 GLN 271 HB2 0.14 0.08 0.08 -0.04 2.15 2.40 3ml0B1 GLN 271 HB3 0.04 -0.08 -0.03 -0.04 2.02 1.91 3ml0B1 GLN 271 HG2 -0.01 -0.02 -0.05 -0.04 2.40 2.28 3ml0B1 GLN 271 HG3 -0.02 0.17 -0.17 -0.04 2.39 2.33 3ml0B1 GLN 271 HE21 -0.11 -0.04 -0.04 -0.04 6.97 6.74 3ml0B1 GLN 271 HE22 -0.07 -0.00 -0.05 -0.04 7.69 7.54 3ml0B1 LYS 272 H 0.26 0.17 0.06 -0.55 8.42 8.36 3ml0B1 LYS 272 HA -0.12 0.16 0.85 -0.75 4.32 4.46 3ml0B1 LYS 272 HB2 -0.98 0.03 -0.03 -0.04 1.87 0.85 3ml0B1 LYS 272 HB3 -0.47 -0.07 0.08 -0.04 1.79 1.28 3ml0B1 LYS 272 HG2 -0.11 0.02 -0.01 -0.04 1.46 1.32 3ml0B1 LYS 272 HG3 -0.03 -0.02 -0.15 -0.04 1.46 1.23 3ml0B1 LYS 272 HD2 -0.06 -0.01 -0.00 -0.04 1.69 1.58 3ml0B1 LYS 272 HD3 -0.15 -0.00 0.04 -0.04 1.68 1.52 3ml0B1 LYS 272 HE2 -0.04 0.00 -0.01 -0.04 2.99 2.90 3ml0B1 LYS 272 HE3 0.00 0.02 -0.03 -0.04 2.99 2.95 3ml0B1 ASP 273 H -0.20 0.04 0.13 -0.55 8.40 7.82 3ml0B1 ASP 273 HA -0.03 0.21 0.64 -0.75 4.63 4.70 3ml0B1 ASP 273 HB2 -0.06 -0.03 0.10 -0.04 2.71 2.69 3ml0B1 ASP 273 HB3 -0.08 -0.05 0.10 -0.04 2.70 2.63 3ml0B1 LEU 274 H -0.26 0.01 0.10 -0.55 8.37 7.67 3ml0B1 LEU 274 HA -0.05 0.45 0.93 -0.75 4.35 4.92 3ml0B1 LEU 274 HB2 -0.03 -0.04 -0.25 -0.04 1.64 1.28 3ml0B1 LEU 274 HB3 -0.03 0.12 -0.15 -0.04 1.64 1.54 3ml0B1 LEU 274 HG -0.10 -0.07 0.05 -0.04 1.64 1.47 3ml0B1 LEU 274 HD13 -0.02 -0.01 -0.07 -0.04 0.93 0.79 3ml0B1 LEU 274 HD23 -0.07 -0.02 0.02 -0.04 0.89 0.78 3ml0B1 PHE 275 H 0.16 0.71 0.30 -0.55 8.34 8.95 3ml0B1 PHE 275 HA 0.02 0.12 0.95 -0.75 4.62 4.95 3ml0B1 PHE 275 HB2 -0.02 0.06 0.04 -0.04 3.15 3.19 3ml0B1 PHE 275 HB3 0.02 -0.07 -0.02 -0.04 3.06 2.95 3ml0B1 PHE 275 HD2 0.05 -0.00 -0.06 -0.04 7.28 7.23 3ml0B1 PHE 275 HE2 0.02 0.10 0.00 -0.04 7.38 7.46 3ml0B1 PHE 275 HZ -0.02 -0.15 0.10 -0.04 7.32 7.21 3ml0B1 SER 276 H 0.15 0.16 0.18 -0.55 8.46 8.41 3ml0B1 SER 276 HA 0.07 0.02 0.76 -0.75 4.49 4.58 3ml0B1 SER 276 HB2 0.05 -0.04 0.16 -0.04 3.95 4.08 3ml0B1 SER 276 HB3 0.05 0.13 0.13 -0.04 3.93 4.19 3ml0B1 VAL 277 H 0.04 0.14 0.16 -0.55 8.24 8.04 3ml0B1 VAL 277 HA 0.05 0.16 0.32 -0.75 4.13 3.91 3ml0B1 VAL 277 HB 0.00 -0.03 0.08 -0.04 2.12 2.12 3ml0B1 VAL 277 HG13 -0.03 0.03 -0.16 -0.04 0.97 0.77 3ml0B1 VAL 277 HG23 0.01 0.01 -0.01 -0.04 0.95 0.92 3ml0B1 GLN 278 H 0.05 0.04 -0.16 -0.55 8.47 7.86 3ml0B1 GLN 278 HA 0.12 0.16 0.42 -0.75 4.36 4.31 3ml0B1 GLN 278 HB2 0.03 -0.01 0.05 -0.04 2.15 2.19 3ml0B1 GLN 278 HB3 0.06 -0.04 0.00 -0.04 2.02 2.01 3ml0B1 GLN 278 HG2 0.05 0.01 -0.04 -0.04 2.40 2.38 3ml0B1 GLN 278 HG3 0.11 0.04 -0.13 -0.04 2.39 2.37 3ml0B1 GLN 278 HE21 0.16 0.08 -0.03 -0.04 6.97 7.14 3ml0B1 GLN 278 HE22 0.20 0.01 -0.03 -0.04 7.69 7.83 3ml0B1 GLU 279 H 0.12 0.01 -0.33 -0.55 8.60 7.86 3ml0B1 GLU 279 HA 0.14 0.11 0.45 -0.75 4.29 4.24 3ml0B1 GLU 279 HB2 0.21 -0.01 0.16 -0.04 2.09 2.41 3ml0B1 GLU 279 HB3 0.29 0.11 -0.03 -0.04 1.99 2.32 3ml0B1 GLU 279 HG2 0.12 0.09 0.02 -0.04 2.34 2.52 3ml0B1 GLU 279 HG3 0.11 -0.10 0.03 -0.04 2.34 2.33 3ml0B1 ILE 280 H 0.08 0.43 -0.16 -0.55 8.25 8.05 3ml0B1 ILE 280 HA -0.74 0.09 0.35 -0.75 4.18 3.13 3ml0B1 ILE 280 HB 0.04 0.04 -0.01 -0.04 1.89 1.92 3ml0B1 ILE 280 HG12 -0.29 0.04 -0.09 -0.04 1.49 1.11 3ml0B1 ILE 280 HG13 -0.00 0.04 -0.12 -0.04 1.21 1.09 3ml0B1 ILE 280 HG23 -0.06 0.01 -0.10 -0.04 0.93 0.74 3ml0B1 ILE 280 HD13 0.06 -0.01 -0.19 -0.04 0.88 0.70 3ml0B1 TRP 281 H 0.30 0.31 -0.35 -0.55 7.97 7.68 3ml0B1 TRP 281 HA 0.16 0.07 0.52 -0.75 4.62 4.61 3ml0B1 TRP 281 HB2 0.01 -0.02 0.04 -0.04 3.23 3.22 3ml0B1 TRP 281 HB3 0.03 0.10 0.10 -0.04 3.23 3.42 3ml0B1 TRP 281 HD1 0.03 -0.02 -0.12 -0.04 7.22 7.07 3ml0B1 TRP 281 HE1 0.06 0.49 0.06 -0.04 10.20 10.78 3ml0B1 TRP 281 HE3 -0.05 -0.04 -0.06 -0.04 7.59 7.40 3ml0B1 TRP 281 HZ2 0.01 0.21 -0.31 -0.04 7.44 7.31 3ml0B1 TRP 281 HZ3 -0.15 0.01 -0.28 -0.04 7.13 6.67 3ml0B1 TRP 281 HH2 -0.06 0.05 -0.20 -0.04 7.19 6.94 3ml0B1 GLU 282 H 0.20 0.29 -0.41 -0.55 8.60 8.13 3ml0B1 GLU 282 HA -0.16 0.07 0.55 -0.75 4.29 4.00 3ml0B1 GLU 282 HB2 0.07 0.09 0.17 -0.04 2.09 2.39 3ml0B1 GLU 282 HB3 -0.07 -0.06 0.17 -0.04 1.99 1.99 3ml0B1 GLU 282 HG2 -0.01 -0.00 0.02 -0.04 2.34 2.31 3ml0B1 GLU 282 HG3 0.17 0.09 0.00 -0.04 2.34 2.57 3ml0B1 PHE 283 H 0.20 0.31 -0.72 -0.55 8.34 7.57 3ml0B1 PHE 283 HA -0.39 0.08 0.62 -0.75 4.62 4.17 3ml0B1 PHE 283 HB2 -0.50 0.27 0.09 -0.04 3.15 2.97 3ml0B1 PHE 283 HB3 -1.10 -0.05 -0.03 -0.04 3.06 1.84 3ml0B1 PHE 283 HD2 -0.60 0.08 -0.01 -0.04 7.28 6.71 3ml0B1 PHE 283 HE2 -1.26 -0.05 -0.23 -0.04 7.38 5.80 3ml0B1 PHE 283 HZ -1.88 0.07 -0.19 -0.04 7.32 5.28 3ml0B1 ASN 284 H -0.11 0.35 -0.15 -0.55 8.53 8.07 3ml0B1 ASN 284 HA -0.19 0.08 0.46 -0.75 4.76 4.35 3ml0B1 ASN 284 HB2 0.14 0.01 0.06 -0.04 2.88 3.06 3ml0B1 ASN 284 HB3 -0.24 0.12 0.00 -0.04 2.79 2.63 3ml0B1 ASN 284 HD21 -0.05 -0.05 -0.02 -0.04 7.03 6.86 3ml0B1 ASN 284 HD22 -0.24 0.07 -0.05 -0.04 7.74 7.47 3ml0B1 GLN 285 H -0.32 0.11 -0.47 -0.55 8.47 7.24 3ml0B1 GLN 285 HA -1.17 0.09 0.38 -0.75 4.36 2.91 3ml0B1 GLN 285 HB2 -0.53 -0.00 0.08 -0.04 2.15 1.66 3ml0B1 GLN 285 HB3 -0.33 0.20 0.10 -0.04 2.02 1.95 3ml0B1 GLN 285 HG2 -0.30 -0.03 -0.03 -0.04 2.40 2.00 3ml0B1 GLN 285 HG3 -0.38 -0.02 -0.15 -0.04 2.39 1.80 3ml0B1 GLN 285 HE21 -0.27 0.04 -0.04 -0.04 6.97 6.65 3ml0B1 GLN 285 HE22 -0.35 -0.03 -0.01 -0.04 7.69 7.25 3ml0B1 LYS 286 H -0.25 0.27 -0.23 -0.55 8.42 7.66 3ml0B1 LYS 286 HA -0.10 0.08 0.54 -0.75 4.32 4.09 3ml0B1 LYS 286 HB2 -0.26 0.10 0.12 -0.04 1.87 1.78 3ml0B1 LYS 286 HB3 -0.17 -0.00 0.02 -0.04 1.79 1.60 3ml0B1 LYS 286 HG2 -0.22 -0.01 0.01 -0.04 1.46 1.20 3ml0B1 LYS 286 HG3 -0.25 0.02 0.03 -0.04 1.46 1.22 3ml0B1 LYS 286 HD2 -0.16 0.01 -0.00 -0.04 1.69 1.50 3ml0B1 LYS 286 HD3 -0.15 -0.01 -0.03 -0.04 1.68 1.45 3ml0B1 LYS 286 HE2 -0.13 -0.03 -0.03 -0.04 2.99 2.76 3ml0B1 LYS 286 HE3 -0.15 -0.00 -0.03 -0.04 2.99 2.76 3ml0B1 ALA 287 H -0.16 0.36 -0.12 -0.55 8.40 7.93 3ml0B1 ALA 287 HA 0.04 0.04 0.32 -0.75 4.34 3.98 3ml0B1 ALA 287 HB3 -0.01 0.01 0.04 -0.04 1.41 1.42 3ml0B1 SER 288 H 0.01 0.22 -0.56 -0.55 8.46 7.59 3ml0B1 SER 288 HA 0.08 0.13 0.55 -0.75 4.49 4.49 3ml0B1 SER 288 HB2 -0.10 0.10 0.04 -0.04 3.95 3.96 3ml0B1 SER 288 HB3 -0.23 -0.24 0.02 -0.04 3.93 3.43 3ml0B1 TYR 289 H 0.13 0.24 -0.09 -0.55 8.29 8.03 3ml0B1 TYR 289 HA 0.07 0.16 0.69 -0.75 4.56 4.73 3ml0B1 TYR 289 HB2 -0.04 0.09 0.12 -0.04 3.06 3.19 3ml0B1 TYR 289 HB3 0.01 -0.17 0.19 -0.04 2.98 2.97 3ml0B1 TYR 289 HD2 0.01 0.09 0.07 -0.04 7.15 7.28 3ml0B1 TYR 289 HE2 0.19 -0.03 -0.07 -0.04 6.85 6.90 3ml0B1 SER 290 H 0.06 0.25 -0.18 -0.55 8.46 8.04 3ml0B1 SER 290 HA -0.09 0.20 0.70 -0.75 4.49 4.56 3ml0B1 SER 290 HB2 -0.06 0.00 0.07 -0.04 3.95 3.92 3ml0B1 SER 290 HB3 -0.06 0.04 0.11 -0.04 3.93 3.98 3ml0B1 ASP 291 H -0.18 0.35 0.09 -0.55 8.40 8.11 3ml0B1 ASP 291 HA 0.02 0.09 0.47 -0.75 4.63 4.45 3ml0B1 ASP 291 HB2 -0.02 -0.01 -0.09 -0.04 2.71 2.55 3ml0B1 ASP 291 HB3 -0.01 -0.04 -0.07 -0.04 2.70 2.54 3ml0B1 VAL 292 H 0.00 0.13 0.09 -0.55 8.24 7.91 3ml0B1 VAL 292 HA 0.03 0.18 0.43 -0.75 4.13 4.02 3ml0B1 VAL 292 HB 0.00 -0.03 -0.01 -0.04 2.12 2.04 3ml0B1 VAL 292 HG13 -0.02 -0.03 -0.12 -0.04 0.97 0.75 3ml0B1 VAL 292 HG23 -0.11 0.07 -0.04 -0.04 0.95 0.83 3ml0B1 ASN 293 H 0.23 0.14 -0.08 -0.55 8.53 8.28 3ml0B1 ASN 293 HA 0.54 0.14 0.66 -0.75 4.76 5.35 3ml0B1 ASN 293 HB2 0.74 0.01 0.15 -0.04 2.88 3.73 3ml0B1 ASN 293 HB3 0.40 0.01 0.01 -0.04 2.79 3.17 3ml0B1 ASN 293 HD21 0.07 0.17 0.05 -0.04 7.03 7.27 3ml0B1 ASN 293 HD22 0.19 -0.06 0.06 -0.04 7.74 7.89 3ml0B1 TRP 294 H 0.29 0.29 -0.36 -0.55 7.97 7.65 3ml0B1 TRP 294 HA 0.21 0.20 0.89 -0.75 4.62 5.16 3ml0B1 TRP 294 HB2 0.02 -0.05 -0.22 -0.04 3.23 2.94 3ml0B1 TRP 294 HB3 -0.12 0.18 -0.09 -0.04 3.23 3.16 3ml0B1 TRP 294 HD1 -0.30 0.13 -0.18 -0.04 7.22 6.83 3ml0B1 TRP 294 HE1 -0.22 0.21 -0.20 -0.04 10.20 9.94 3ml0B1 TRP 294 HE3 -0.99 0.02 0.02 -0.04 7.59 6.60 3ml0B1 TRP 294 HZ2 0.10 0.24 0.07 -0.04 7.44 7.80 3ml0B1 TRP 294 HZ3 -0.58 -0.03 -0.05 -0.04 7.13 6.42 3ml0B1 TRP 294 HH2 0.04 0.11 -0.03 -0.04 7.19 7.27 3ml0B1 ARG 295 H -0.19 0.17 0.08 -0.55 8.46 7.98 3ml0B1 ARG 295 HA -0.41 0.15 0.38 -0.75 4.34 3.71 3ml0B1 ARG 295 HB2 -1.01 -0.02 0.08 -0.04 1.90 0.91 3ml0B1 ARG 295 HB3 -0.44 0.04 0.05 -0.04 1.80 1.41 3ml0B1 ARG 295 HG2 -0.17 0.05 0.03 -0.04 1.67 1.54 3ml0B1 ARG 295 HG3 -0.15 0.01 0.05 -0.04 1.67 1.54 3ml0B1 ARG 295 HD2 -0.20 -0.04 -0.06 -0.04 3.22 2.89 3ml0B1 ARG 295 HD3 -0.15 -0.01 -0.01 -0.04 3.22 3.00 3ml0B1 TYR 296 H -0.15 -0.01 -0.42 -0.55 8.29 7.15 3ml0B1 TYR 296 HA 0.02 0.23 0.59 -0.75 4.56 4.66 3ml0B1 TYR 296 HB2 -0.22 0.02 -0.12 -0.04 3.06 2.70 3ml0B1 TYR 296 HB3 -0.02 0.04 0.01 -0.04 2.98 2.96 3ml0B1 TYR 296 HD2 0.09 0.03 -0.09 -0.04 7.15 7.14 3ml0B1 TYR 296 HE2 0.04 0.15 0.00 -0.04 6.85 7.01 3ml0B1 PHE 297 H 0.25 0.08 -0.27 -0.55 8.34 7.84 3ml0B1 PHE 297 HA 0.28 0.17 0.70 -0.75 4.62 5.02 3ml0B1 PHE 297 HB2 0.43 0.08 0.01 -0.04 3.15 3.64 3ml0B1 PHE 297 HB3 0.37 0.01 -0.04 -0.04 3.06 3.35 3ml0B1 PHE 297 HD2 0.57 0.05 -0.09 -0.04 7.28 7.77 3ml0B1 PHE 297 HE2 0.28 -0.02 -0.06 -0.04 7.38 7.55 3ml0B1 PHE 297 HZ 0.19 0.02 -0.04 -0.04 7.32 7.45 3ml0B1 ARG 298 H -0.33 0.29 -0.16 -0.55 8.46 7.70 3ml0B1 ARG 298 HA -0.45 0.04 0.33 -0.75 4.34 3.51 3ml0B1 ARG 298 HB2 -1.27 0.24 0.12 -0.04 1.90 0.94 3ml0B1 ARG 298 HB3 -0.47 0.05 -0.01 -0.04 1.80 1.32 3ml0B1 ARG 298 HG2 -0.31 -0.09 -0.01 -0.04 1.67 1.22 3ml0B1 ARG 298 HG3 -1.06 0.01 0.01 -0.04 1.67 0.59 3ml0B1 ARG 298 HD2 0.04 0.15 0.01 -0.04 3.22 3.38 3ml0B1 ARG 298 HD3 -0.51 0.00 -0.04 -0.04 3.22 2.63 3ml0B1 PRO 299 HA -0.10 0.08 0.58 -0.51 4.44 4.49 3ml0B1 PRO 299 HB2 -0.17 0.06 -0.08 -0.04 2.28 2.05 3ml0B1 PRO 299 HB3 -0.11 0.03 0.07 -0.04 2.02 1.96 3ml0B1 PRO 299 HG2 -0.04 0.09 0.04 -0.04 2.03 2.08 3ml0B1 PRO 299 HG3 -0.11 0.05 0.03 -0.04 2.03 1.96 3ml0B1 PRO 299 HD2 -0.03 0.09 -0.45 -0.04 3.68 3.25 3ml0B1 PRO 299 HD3 -0.22 0.18 -0.04 -0.04 3.65 3.53 3ml0B1 HIS 300 H 0.11 0.24 -0.54 -0.55 8.41 7.67 3ml0B1 HIS 300 HA 0.04 0.08 0.56 -0.75 4.63 4.56 3ml0B1 HIS 300 HB2 0.16 0.09 0.10 -0.04 3.26 3.57 3ml0B1 HIS 300 HB3 0.18 -0.05 0.12 -0.04 3.20 3.40 3ml0B1 HIS 300 HD2 0.06 -0.06 0.02 -0.04 6.97 6.94 3ml0B1 HIS 300 HE1 0.07 -0.01 -0.03 -0.04 7.75 7.73 3ml0B1 LEU 301 H 0.01 0.26 -0.61 -0.55 8.37 7.47 3ml0B1 LEU 301 HA 0.03 0.13 0.83 -0.75 4.35 4.58 3ml0B1 LEU 301 HB2 -0.07 0.13 0.05 -0.04 1.64 1.71 3ml0B1 LEU 301 HB3 -0.05 -0.08 0.04 -0.04 1.64 1.51 3ml0B1 LEU 301 HG -0.02 0.09 -0.26 -0.04 1.64 1.42 3ml0B1 LEU 301 HD13 -0.11 -0.02 -0.18 -0.04 0.93 0.58 3ml0B1 LEU 301 HD23 -0.41 -0.02 -0.01 -0.04 0.89 0.40 3ml0B1 GLU 302 H -0.03 0.23 -0.07 -0.55 8.60 8.18 3ml0B1 GLU 302 HA -0.01 0.08 0.55 -0.75 4.29 4.16 3ml0B1 GLU 302 HB2 -0.05 0.11 0.19 -0.04 2.09 2.31 3ml0B1 GLU 302 HB3 -0.03 -0.02 0.02 -0.04 1.99 1.92 3ml0B1 GLU 302 HG2 -0.03 -0.03 0.04 -0.04 2.34 2.28 3ml0B1 GLU 302 HG3 -0.07 0.27 0.09 -0.04 2.34 2.60 3ml0B1 LYS 303 H -0.01 0.21 -0.15 -0.55 8.42 7.92 3ml0B1 LYS 303 HA 0.00 0.17 0.49 -0.75 4.32 4.23 3ml0B1 LYS 303 HB2 -0.00 -0.00 0.16 -0.04 1.87 1.98 3ml0B1 LYS 303 HB3 -0.02 0.01 0.09 -0.04 1.79 1.83 3ml0B1 LYS 303 HG2 0.04 0.02 -0.23 -0.04 1.46 1.24 3ml0B1 LYS 303 HG3 0.03 -0.02 -0.17 -0.04 1.46 1.26 3ml0B1 LYS 303 HD2 0.03 -0.08 -0.02 -0.04 1.69 1.58 3ml0B1 LYS 303 HD3 -0.01 0.00 0.01 -0.04 1.68 1.65 3ml0B1 LYS 303 HE2 0.10 0.03 -0.02 -0.04 2.99 3.06 3ml0B1 LYS 303 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 3ml0B1 LEU 304 H 0.02 0.16 -1.10 -0.55 8.37 6.90 3ml0B1 LEU 304 HA 0.06 0.09 0.53 -0.75 4.35 4.27 3ml0B1 LEU 304 HB2 0.03 0.16 0.02 -0.04 1.64 1.81 3ml0B1 LEU 304 HB3 0.03 -0.09 0.05 -0.04 1.64 1.60 3ml0B1 LEU 304 HG 0.06 -0.07 -0.03 -0.04 1.64 1.56 3ml0B1 LEU 304 HD13 0.16 -0.00 -0.04 -0.04 0.93 1.01 3ml0B1 LEU 304 HD23 0.11 -0.00 -0.05 -0.04 0.89 0.91 3ml0B1 ALA 305 H 0.02 0.24 0.03 -0.55 8.40 8.14 3ml0B1 ALA 305 HA 0.03 -0.06 0.28 -0.75 4.34 3.84 3ml0B1 ALA 305 HB3 0.02 0.01 0.04 -0.04 1.41 1.43 3ml0B1 GLN 306 H 0.02 0.21 -0.67 -0.55 8.47 7.49 3ml0B1 GLN 306 HA 0.01 0.15 0.67 -0.75 4.36 4.43 3ml0B1 GLN 306 HB2 0.00 -0.02 -0.06 -0.04 2.15 2.03 3ml0B1 GLN 306 HB3 0.01 0.06 -0.12 -0.04 2.02 1.92 3ml0B1 GLN 306 HG2 0.01 -0.02 -0.14 -0.04 2.40 2.20 3ml0B1 GLN 306 HG3 0.01 0.09 -0.00 -0.04 2.39 2.44 3ml0B1 GLN 306 HE21 -0.01 -0.03 -0.07 -0.04 6.97 6.82 3ml0B1 GLN 306 HE22 -0.00 0.10 -0.05 -0.04 7.69 7.69 3ml0B1 GLN 307 H 0.01 0.10 0.05 -0.55 8.47 8.08 3ml0B1 GLN 307 HA 0.01 0.06 0.28 -0.75 4.36 3.95 3ml0B1 GLN 307 HB2 0.00 0.02 0.05 -0.04 2.15 2.18 3ml0B1 GLN 307 HB3 0.00 -0.00 0.13 -0.04 2.02 2.11 3ml0B1 GLN 307 HG2 0.00 0.00 0.02 -0.04 2.40 2.38 3ml0B1 GLN 307 HG3 0.00 0.03 0.01 -0.04 2.39 2.39 3ml0B1 GLN 307 HE21 -0.00 -0.01 0.00 -0.04 6.97 6.92 3ml0B1 GLN 307 HE22 -0.00 0.00 -0.01 -0.04 7.69 7.65 3ml0B1 LEU 308 H 0.02 0.20 -0.39 -0.55 8.37 7.65 3ml0B1 LEU 308 HA 0.02 -0.04 0.32 -0.75 4.35 3.89 3ml0B1 LEU 308 HB2 0.05 0.16 0.03 -0.04 1.64 1.83 3ml0B1 LEU 308 HB3 0.05 0.06 -0.10 -0.04 1.64 1.61 3ml0B1 LEU 308 HG 0.06 0.08 -0.15 -0.04 1.64 1.59 3ml0B1 LEU 308 HD13 0.03 -0.02 -0.00 -0.04 0.93 0.89 3ml0B1 LEU 308 HD23 0.15 -0.05 -0.16 -0.04 0.89 0.79 3ml0B1 PRO 309 HA 0.01 0.04 0.42 -0.51 4.44 4.40 3ml0B1 PRO 309 HB2 0.02 -0.08 0.08 -0.04 2.28 2.26 3ml0B1 PRO 309 HB3 0.01 0.02 0.08 -0.04 2.02 2.09 3ml0B1 PRO 309 HG2 0.00 0.01 0.09 -0.04 2.03 2.09 3ml0B1 PRO 309 HG3 0.00 0.07 0.11 -0.04 2.03 2.17 3ml0B1 PRO 309 HD2 0.01 0.06 0.18 -0.04 3.68 3.88 3ml0B1 PRO 309 HD3 0.00 0.14 0.18 -0.04 3.65 3.92 3ml0B1 ALA 310 H 0.01 0.15 0.13 -0.55 8.40 8.15 3ml0B1 ALA 310 HA 0.02 0.12 0.58 -0.75 4.34 4.30 3ml0B1 ALA 310 HB3 0.01 0.02 0.17 -0.04 1.41 1.58 3ml0B1 ASP 311 H 0.02 0.48 -0.65 -0.55 8.40 7.71 3ml0B1 ASP 311 HA 0.01 0.15 0.54 -0.75 4.63 4.57 3ml0B1 ASP 311 HB2 0.02 0.04 -0.05 -0.04 2.71 2.69 3ml0B1 ASP 311 HB3 0.02 0.02 0.07 -0.04 2.70 2.77 3ml0B1 ASP 312 H 0.02 0.05 -0.55 -0.55 8.40 7.38 3ml0B1 ASP 312 HA 0.02 0.08 0.19 -0.75 4.63 4.16 3ml0B1 ASP 312 HB2 0.01 0.14 -0.02 -0.04 2.71 2.80 3ml0B1 ASP 312 HB3 0.01 -0.04 0.19 -0.04 2.70 2.82 3ml0B1 SER 313 H 0.05 0.08 -0.35 -0.55 8.46 7.69 3ml0B1 SER 313 HA 0.05 0.10 0.61 -0.75 4.49 4.50 3ml0B1 SER 313 HB2 0.07 -0.03 0.06 -0.04 3.95 4.02 3ml0B1 SER 313 HB3 0.04 0.16 -0.14 -0.04 3.93 3.96 3ml0B1 SER 314 H 0.01 0.04 0.08 -0.55 8.46 8.04 3ml0B1 SER 314 HA 0.03 0.26 0.15 -0.75 4.49 4.18 3ml0B1 SER 314 HB2 0.02 -0.02 0.00 -0.04 3.95 3.91 3ml0B1 SER 314 HB3 0.01 0.14 0.05 -0.04 3.93 4.08 3ml0B1 LYS 315 H -0.01 0.15 0.09 -0.55 8.42 8.10 3ml0B1 LYS 315 HA 0.01 -0.02 0.30 -0.75 4.32 3.85 3ml0B1 LYS 315 HB2 0.04 0.03 -0.25 -0.04 1.87 1.66 3ml0B1 LYS 315 HB3 0.02 0.12 -0.06 -0.04 1.79 1.82 3ml0B1 LYS 315 HG2 0.01 -0.05 0.13 -0.04 1.46 1.50 3ml0B1 LYS 315 HG3 0.02 -0.02 0.03 -0.04 1.46 1.46 3ml0B1 LYS 315 HD2 0.03 0.20 -0.08 -0.04 1.69 1.80 3ml0B1 LYS 315 HD3 0.02 -0.08 -0.01 -0.04 1.68 1.57 3ml0B1 LYS 315 HE2 0.01 -0.08 0.01 -0.04 2.99 2.89 3ml0B1 LYS 315 HE3 0.02 -0.05 0.05 -0.04 2.99 2.96 3ml0B1 ALA 316 H 0.01 -0.01 -0.90 -0.55 8.40 6.95 3ml0B1 ALA 316 HA -0.02 0.19 0.48 -0.75 4.34 4.24 3ml0B1 ALA 316 HB3 -0.02 0.03 0.03 -0.04 1.41 1.41 3ml0B1 ALA 317 H 0.02 0.03 -0.02 -0.55 8.40 7.88 3ml0B1 ALA 317 HA -0.01 0.23 0.74 -0.75 4.34 4.55 3ml0B1 ALA 317 HB3 0.09 0.04 0.02 -0.04 1.41 1.52 3ml0B1 LEU 318 H -0.00 -0.06 -0.22 -0.55 8.37 7.54 3ml0B1 LEU 318 HA -0.02 0.14 0.36 -0.75 4.35 4.08 3ml0B1 LEU 318 HB2 -0.03 -0.07 0.08 -0.04 1.64 1.58 3ml0B1 LEU 318 HB3 -0.00 -0.01 0.04 -0.04 1.64 1.63 3ml0B1 LEU 318 HG -0.00 0.08 -0.08 -0.04 1.64 1.59 3ml0B1 LEU 318 HD13 -0.07 0.03 0.04 -0.04 0.93 0.89 3ml0B1 LEU 318 HD23 0.02 -0.01 -0.07 -0.04 0.89 0.79 3ml0B1 THR 319 H 0.01 0.24 -0.36 -0.55 8.28 7.62 3ml0B1 THR 319 HA 0.02 0.13 0.46 -0.75 4.39 4.25 3ml0B1 THR 319 HB 0.01 0.03 0.09 -0.04 4.32 4.41 3ml0B1 THR 319 HG23 -0.00 0.02 -0.10 -0.04 1.22 1.09 3ml0B1 MET 320 H 0.01 0.08 -0.56 -0.55 8.47 7.45 3ml0B1 MET 320 HA 0.02 0.14 0.59 -0.75 4.52 4.53 3ml0B1 MET 320 HB2 -0.02 0.05 0.06 -0.04 2.15 2.20 3ml0B1 MET 320 HB3 -0.01 0.07 0.12 -0.04 2.03 2.16 3ml0B1 MET 320 HG2 0.01 -0.01 -0.02 -0.04 2.63 2.57 3ml0B1 MET 320 HG3 -0.03 0.01 -0.03 -0.04 2.56 2.47 3ml0B1 MET 320 HE3 -0.02 0.02 -0.14 -0.04 2.10 1.92 3ml0B1 LEU 321 H 0.03 0.57 -0.01 -0.55 8.37 8.41 3ml0B1 LEU 321 HA 0.02 -0.05 0.32 -0.75 4.35 3.89 3ml0B1 LEU 321 HB2 0.06 0.08 0.11 -0.04 1.64 1.85 3ml0B1 LEU 321 HB3 0.23 0.02 -0.03 -0.04 1.64 1.82 3ml0B1 LEU 321 HG -0.10 -0.02 0.08 -0.04 1.64 1.56 3ml0B1 LEU 321 HD13 -0.01 -0.06 -0.09 -0.04 0.93 0.74 3ml0B1 LEU 321 HD23 0.06 -0.02 -0.08 -0.04 0.89 0.80 3ml0B1 LEU 322 H 0.11 0.12 -0.96 -0.55 8.37 7.09 3ml0B1 LEU 322 HA 0.25 0.09 0.48 -0.75 4.35 4.41 3ml0B1 LEU 322 HB2 0.07 0.18 -0.00 -0.04 1.64 1.85 3ml0B1 LEU 322 HB3 0.07 -0.01 -0.04 -0.04 1.64 1.63 3ml0B1 LEU 322 HG 0.03 -0.03 0.01 -0.04 1.64 1.61 3ml0B1 LEU 322 HD13 0.03 -0.01 -0.06 -0.04 0.93 0.85 3ml0B1 LEU 322 HD23 0.05 -0.07 0.01 -0.04 0.89 0.84 3ml0B1 ALA 323 H 0.12 0.52 -0.14 -0.55 8.40 8.35 3ml0B1 ALA 323 HA 0.10 0.10 0.49 -0.75 4.34 4.26 3ml0B1 ALA 323 HB3 0.06 -0.00 0.14 -0.04 1.41 1.57 3ml0B1 TRP 324 H 0.35 0.26 -0.91 -0.55 7.97 7.13 3ml0B1 TRP 324 HA -0.10 0.06 0.73 -0.75 4.62 4.55 3ml0B1 TRP 324 HB2 -0.19 -0.04 0.00 -0.04 3.23 2.96 3ml0B1 TRP 324 HB3 -0.44 0.18 0.07 -0.04 3.23 3.00 3ml0B1 TRP 324 HD1 -0.16 0.12 0.08 -0.04 7.22 7.22 3ml0B1 TRP 324 HE1 -0.17 0.28 0.10 -0.04 10.20 10.38 3ml0B1 TRP 324 HE3 -3.30 0.15 -0.07 -0.04 7.59 4.33 3ml0B1 TRP 324 HZ2 -0.15 0.11 -0.13 -0.04 7.44 7.23 3ml0B1 TRP 324 HZ3 -1.34 0.04 -0.09 -0.04 7.13 5.69 3ml0B1 TRP 324 HH2 -0.16 0.03 -0.11 -0.04 7.19 6.92 3ml0B1 ASP 325 H -0.34 0.14 0.13 -0.55 8.40 7.79 3ml0B1 ASP 325 HA -0.11 0.20 0.55 -0.75 4.63 4.52 3ml0B1 ASP 325 HB2 -0.18 0.04 0.06 -0.04 2.71 2.58 3ml0B1 ASP 325 HB3 -0.12 0.04 0.02 -0.04 2.70 2.59 3ml0B1 GLY 326 H -2.55 -0.05 -0.29 -0.55 8.43 5.00 3ml0B1 GLY 326 HA2 -3.83 -0.05 0.24 -0.51 4.01 -0.14 3ml0B1 GLY 326 HA3 -1.27 0.12 0.52 -0.51 4.01 2.87 3ml0B1 MET 327 H -1.04 0.12 0.08 -0.55 8.47 7.08 3ml0B1 MET 327 HA -0.13 0.37 0.73 -0.75 4.52 4.73 3ml0B1 MET 327 HB2 -0.30 -0.02 -0.50 -0.04 2.15 1.30 3ml0B1 MET 327 HB3 -0.14 -0.05 -0.18 -0.04 2.03 1.61 3ml0B1 MET 327 HG2 -0.11 -0.03 -0.11 -0.04 2.63 2.34 3ml0B1 MET 327 HG3 -0.02 0.05 -0.03 -0.04 2.56 2.52 3ml0B1 MET 327 HE3 -0.06 0.02 0.04 -0.04 2.10 2.06 3ml0B1 GLU 328 H 0.14 0.51 0.20 -0.55 8.60 8.91 3ml0B1 GLU 328 HA 0.21 -0.03 0.71 -0.75 4.29 4.43 3ml0B1 GLU 328 HB2 0.30 0.14 0.21 -0.04 2.09 2.71 3ml0B1 GLU 328 HB3 0.22 -0.06 -0.03 -0.04 1.99 2.07 3ml0B1 GLU 328 HG2 0.21 -0.09 0.02 -0.04 2.34 2.44 3ml0B1 GLU 328 HG3 0.22 0.07 -0.01 -0.04 2.34 2.59 3ml0B1 GLN 329 H 0.12 0.12 0.16 -0.55 8.47 8.33 3ml0B1 GLN 329 HA 0.00 0.22 0.95 -0.75 4.36 4.78 3ml0B1 GLN 329 HB2 0.07 0.03 0.25 -0.04 2.15 2.46 3ml0B1 GLN 329 HB3 0.03 0.05 0.08 -0.04 2.02 2.13 3ml0B1 GLN 329 HG2 0.06 -0.00 -0.44 -0.04 2.40 1.98 3ml0B1 GLN 329 HG3 0.06 0.02 -0.00 -0.04 2.39 2.43 3ml0B1 GLN 329 HE21 -0.04 -0.00 0.00 -0.04 6.97 6.89 3ml0B1 GLN 329 HE22 -0.01 -0.01 0.02 -0.04 7.69 7.65 3ml0B1 ASP 330 H 0.01 0.23 0.10 -0.55 8.40 8.20 3ml0B1 ASP 330 HA 0.05 0.10 0.75 -0.75 4.63 4.78 3ml0B1 ASP 330 HB2 0.05 -0.05 -0.03 -0.04 2.71 2.64 3ml0B1 ASP 330 HB3 0.07 -0.01 -0.03 -0.04 2.70 2.70 3ml0B1 GLN 331 H 0.03 -0.01 0.32 -0.55 8.47 8.26 3ml0B1 GLN 331 HA 0.02 0.18 0.70 -0.75 4.36 4.50 3ml0B1 GLN 331 HB2 0.02 0.00 -0.22 -0.04 2.15 1.91 3ml0B1 GLN 331 HB3 0.02 -0.02 -0.06 -0.04 2.02 1.92 3ml0B1 GLN 331 HG2 0.01 -0.00 -0.00 -0.04 2.40 2.37 3ml0B1 GLN 331 HG3 0.01 0.04 0.08 -0.04 2.39 2.48 3ml0B1 GLN 331 HE21 0.00 -0.01 -0.04 -0.04 6.97 6.89 3ml0B1 GLN 331 HE22 0.01 -0.00 -0.03 -0.04 7.69 7.62 3ml0B1 GLY 332 H 0.03 -0.04 0.30 -0.55 8.43 8.17 3ml0B1 GLY 332 HA2 0.03 0.23 0.93 -0.51 4.01 4.69 3ml0B1 GLY 332 HA3 0.03 -0.04 0.34 -0.51 4.01 3.83 3ml0B1 GLY 333 H 0.04 0.26 0.18 -0.55 8.43 8.37 3ml0B1 GLY 333 HA2 0.03 0.06 0.54 -0.51 4.01 4.13 3ml0B1 GLY 333 HA3 0.04 0.07 0.42 -0.51 4.01 4.03 3ml0B1 GLN 334 H 0.03 0.01 0.18 -0.55 8.47 8.15 3ml0B1 GLN 334 HA 0.03 0.16 0.23 -0.75 4.36 4.02 3ml0B1 GLN 334 HB2 0.03 -0.13 0.17 -0.04 2.15 2.18 3ml0B1 GLN 334 HB3 0.03 0.06 0.02 -0.04 2.02 2.09 3ml0B1 GLN 334 HG2 0.02 0.06 -0.05 -0.04 2.40 2.39 3ml0B1 GLN 334 HG3 0.03 0.11 -0.08 -0.04 2.39 2.41 3ml0B1 GLN 334 HE21 0.02 0.07 -0.12 -0.04 6.97 6.90 3ml0B1 GLN 334 HE22 0.02 -0.08 -0.17 -0.04 7.69 7.42 3ml0B1 ASN 335 H 0.03 0.32 0.20 -0.55 8.53 8.53 3ml0B1 ASN 335 HA 0.05 0.20 0.75 -0.75 4.76 5.00 3ml0B1 ASN 335 HB2 0.03 0.09 0.20 -0.04 2.88 3.16 3ml0B1 ASN 335 HB3 0.02 0.06 0.08 -0.04 2.79 2.91 3ml0B1 ASN 335 HD21 0.13 0.01 -0.02 -0.04 7.03 7.11 3ml0B1 ASN 335 HD22 0.06 -0.01 -0.05 -0.04 7.74 7.70 3ml0B1 ALA 336 H 0.04 1.01 0.36 -0.55 8.40 9.27 3ml0B1 ALA 336 HA 0.02 0.02 0.49 -0.75 4.34 4.12 3ml0B1 ALA 336 HB3 0.02 -0.01 0.02 -0.04 1.41 1.40 3ml0B1 GLY 337 H 0.01 0.30 0.23 -0.55 8.43 8.42 3ml0B1 GLY 337 HA2 -0.01 0.09 0.42 -0.51 4.01 4.01 3ml0B1 GLY 337 HA3 -0.01 0.12 0.87 -0.51 4.01 4.48 3ml0B1 PRO 338 HA 0.03 0.10 0.55 -0.51 4.44 4.61 3ml0B1 PRO 338 HB2 0.18 -0.09 0.13 -0.04 2.28 2.46 3ml0B1 PRO 338 HB3 0.19 0.19 0.16 -0.04 2.02 2.52 3ml0B1 PRO 338 HG2 -0.05 -0.06 -0.01 -0.04 2.03 1.88 3ml0B1 PRO 338 HG3 -0.05 0.15 0.13 -0.04 2.03 2.22 3ml0B1 PRO 338 HD2 -0.05 0.06 0.13 -0.04 3.68 3.78 3ml0B1 PRO 338 HD3 -0.02 0.16 0.25 -0.04 3.65 4.00 3ml0B1 ALA 339 H -0.24 0.16 -0.51 -0.55 8.40 7.27 3ml0B1 ALA 339 HA -0.28 0.11 0.41 -0.75 4.34 3.83 3ml0B1 ALA 339 HB3 -0.70 0.05 -0.02 -0.04 1.41 0.70 3ml0B1 ARG 340 H -0.64 0.22 -0.07 -0.55 8.46 7.42 3ml0B1 ARG 340 HA -0.98 0.11 0.43 -0.75 4.34 3.15 3ml0B1 ARG 340 HB2 -0.36 0.06 0.05 -0.04 1.90 1.61 3ml0B1 ARG 340 HB3 -0.15 0.03 -0.00 -0.04 1.80 1.63 3ml0B1 ARG 340 HG2 0.06 -0.04 -0.05 -0.04 1.67 1.61 3ml0B1 ARG 340 HG3 0.27 0.02 -0.04 -0.04 1.67 1.87 3ml0B1 ARG 340 HD2 0.27 0.03 -0.07 -0.04 3.22 3.41 3ml0B1 ARG 340 HD3 0.12 -0.01 -0.09 -0.04 3.22 3.19 3ml0B1 VAL 341 H -0.20 0.14 -0.33 -0.55 8.24 7.30 3ml0B1 VAL 341 HA -0.16 0.08 0.35 -0.75 4.13 3.65 3ml0B1 VAL 341 HB -0.05 0.12 -0.10 -0.04 2.12 2.04 3ml0B1 VAL 341 HG13 -0.14 0.01 -0.13 -0.04 0.97 0.68 3ml0B1 VAL 341 HG23 -0.05 -0.01 -0.05 -0.04 0.95 0.80 3ml0B1 LEU 342 H -0.11 0.36 -0.30 -0.55 8.37 7.77 3ml0B1 LEU 342 HA -0.09 0.07 0.43 -0.75 4.35 4.00 3ml0B1 LEU 342 HB2 0.08 0.17 0.12 -0.04 1.64 1.97 3ml0B1 LEU 342 HB3 -0.03 0.09 0.07 -0.04 1.64 1.73 3ml0B1 LEU 342 HG 0.14 -0.04 -0.03 -0.04 1.64 1.66 3ml0B1 LEU 342 HD13 0.01 -0.01 -0.17 -0.04 0.93 0.71 3ml0B1 LEU 342 HD23 0.04 -0.01 -0.07 -0.04 0.89 0.81 3ml0B1 PHE 343 H -0.08 0.39 -0.26 -0.55 8.34 7.84 3ml0B1 PHE 343 HA 0.01 0.04 0.43 -0.75 4.62 4.35 3ml0B1 PHE 343 HB2 -0.27 0.09 0.11 -0.04 3.15 3.04 3ml0B1 PHE 343 HB3 -0.31 0.04 0.09 -0.04 3.06 2.84 3ml0B1 PHE 343 HD2 0.19 -0.01 -0.08 -0.04 7.28 7.34 3ml0B1 PHE 343 HE2 0.35 -0.00 -0.06 -0.04 7.38 7.62 3ml0B1 PHE 343 HZ 0.43 0.12 0.10 -0.04 7.32 7.92 3ml0B1 LYS 344 H -0.19 0.45 -0.27 -0.55 8.42 7.85 3ml0B1 LYS 344 HA -0.64 0.05 0.51 -0.75 4.32 3.48 3ml0B1 LYS 344 HB2 -0.74 0.05 0.10 -0.04 1.87 1.24 3ml0B1 LYS 344 HB3 -0.32 0.10 0.16 -0.04 1.79 1.69 3ml0B1 LYS 344 HG2 -0.32 -0.02 -0.25 -0.04 1.46 0.83 3ml0B1 LYS 344 HG3 -0.76 -0.05 -0.01 -0.04 1.46 0.60 3ml0B1 LYS 344 HD2 -0.26 0.01 -0.04 -0.04 1.69 1.36 3ml0B1 LYS 344 HD3 -0.22 0.02 -0.02 -0.04 1.68 1.42 3ml0B1 LYS 344 HE2 -0.11 -0.05 -0.05 -0.04 2.99 2.74 3ml0B1 LYS 344 HE3 -0.08 0.00 -0.04 -0.04 2.99 2.83 3ml0B1 THR 345 H -0.18 0.47 -0.11 -0.55 8.28 7.91 3ml0B1 THR 345 HA -0.16 0.04 0.43 -0.75 4.39 3.94 3ml0B1 THR 345 HB -0.14 -0.03 0.09 -0.04 4.32 4.20 3ml0B1 THR 345 HG23 -0.18 0.01 0.03 -0.04 1.22 1.05 3ml0B1 TRP 346 H 0.02 0.33 -0.43 -0.55 7.97 7.35 3ml0B1 TRP 346 HA -0.18 0.09 0.50 -0.75 4.62 4.28 3ml0B1 TRP 346 HB2 -0.12 0.05 0.07 -0.04 3.23 3.19 3ml0B1 TRP 346 HB3 -0.30 0.10 0.13 -0.04 3.23 3.13 3ml0B1 TRP 346 HD1 -0.07 -0.06 -0.34 -0.04 7.22 6.71 3ml0B1 TRP 346 HE1 -0.01 0.24 0.09 -0.04 10.20 10.47 3ml0B1 TRP 346 HE3 -0.80 0.13 -0.04 -0.04 7.59 6.83 3ml0B1 TRP 346 HZ2 0.07 -0.02 -0.01 -0.04 7.44 7.44 3ml0B1 TRP 346 HZ3 -0.98 0.00 -0.04 -0.04 7.13 6.07 3ml0B1 TRP 346 HH2 0.23 0.01 -0.05 -0.04 7.19 7.33 3ml0B1 LEU 347 H -0.26 0.46 -0.14 -0.55 8.37 7.89 3ml0B1 LEU 347 HA -1.01 0.02 0.46 -0.75 4.35 3.07 3ml0B1 LEU 347 HB2 -0.32 0.16 0.19 -0.04 1.64 1.62 3ml0B1 LEU 347 HB3 -0.43 -0.03 0.00 -0.04 1.64 1.15 3ml0B1 LEU 347 HG -0.52 0.05 0.08 -0.04 1.64 1.22 3ml0B1 LEU 347 HD13 -0.04 0.01 0.03 -0.04 0.93 0.90 3ml0B1 LEU 347 HD23 -0.65 -0.02 0.02 -0.04 0.89 0.20 3ml0B1 GLU 348 H -0.31 0.37 -0.22 -0.55 8.60 7.89 3ml0B1 GLU 348 HA -0.09 0.11 0.43 -0.75 4.29 3.99 3ml0B1 GLU 348 HB2 -0.15 0.08 0.12 -0.04 2.09 2.10 3ml0B1 GLU 348 HB3 -0.06 -0.01 0.03 -0.04 1.99 1.91 3ml0B1 GLU 348 HG2 0.03 -0.00 0.05 -0.04 2.34 2.38 3ml0B1 GLU 348 HG3 -0.11 0.15 0.08 -0.04 2.34 2.42 3ml0B1 GLU 349 H -0.31 0.38 -0.34 -0.55 8.60 7.78 3ml0B1 GLU 349 HA -0.15 0.06 0.61 -0.75 4.29 4.07 3ml0B1 GLU 349 HB2 -0.25 0.17 0.18 -0.04 2.09 2.16 3ml0B1 GLU 349 HB3 -0.16 -0.10 0.08 -0.04 1.99 1.78 3ml0B1 GLU 349 HG2 -0.13 0.11 0.01 -0.04 2.34 2.30 3ml0B1 GLU 349 HG3 -0.09 -0.07 -0.16 -0.04 2.34 1.99 3ml0B1 MET 350 H -0.65 0.35 -0.31 -0.55 8.47 7.32 3ml0B1 MET 350 HA -0.34 0.02 0.50 -0.75 4.52 3.95 3ml0B1 MET 350 HB2 -0.92 0.20 0.19 -0.04 2.15 1.58 3ml0B1 MET 350 HB3 -0.47 -0.05 0.00 -0.04 2.03 1.47 3ml0B1 MET 350 HG2 -1.37 0.15 0.02 -0.04 2.63 1.39 3ml0B1 MET 350 HG3 -1.80 -0.03 -0.04 -0.04 2.56 0.65 3ml0B1 MET 350 HE3 -0.06 0.00 -0.03 -0.04 2.10 1.96 3ml0B1 TYR 351 H -0.49 0.40 -0.24 -0.55 8.29 7.40 3ml0B1 TYR 351 HA -0.06 0.00 0.58 -0.75 4.56 4.32 3ml0B1 TYR 351 HB2 -0.06 0.13 0.07 -0.04 3.06 3.16 3ml0B1 TYR 351 HB3 -0.02 -0.03 0.01 -0.04 2.98 2.90 3ml0B1 TYR 351 HD2 -0.04 -0.01 -0.01 -0.04 7.15 7.05 3ml0B1 TYR 351 HE2 -0.01 -0.12 -0.42 -0.04 6.85 6.26 3ml0B1 LYS 352 H -0.04 0.25 -0.33 -0.55 8.42 7.74 3ml0B1 LYS 352 HA 0.01 0.03 0.43 -0.75 4.32 4.04 3ml0B1 LYS 352 HB2 -0.06 0.14 0.13 -0.04 1.87 2.05 3ml0B1 LYS 352 HB3 -0.02 -0.02 0.02 -0.04 1.79 1.72 3ml0B1 LYS 352 HG2 -0.00 -0.04 0.03 -0.04 1.46 1.41 3ml0B1 LYS 352 HG3 -0.01 0.26 0.16 -0.04 1.46 1.82 3ml0B1 LYS 352 HD2 -0.06 -0.03 0.02 -0.04 1.69 1.59 3ml0B1 LYS 352 HD3 -0.03 -0.03 0.00 -0.04 1.68 1.58 3ml0B1 LYS 352 HE2 -0.02 -0.03 -0.01 -0.04 2.99 2.89 3ml0B1 LYS 352 HE3 -0.03 0.07 -0.07 -0.04 2.99 2.92 3ml0B1 GLN 353 H -0.06 0.26 -0.27 -0.55 8.47 7.85 3ml0B1 GLN 353 HA -0.01 0.10 0.49 -0.75 4.36 4.18 3ml0B1 GLN 353 HB2 -0.05 0.03 0.10 -0.04 2.15 2.20 3ml0B1 GLN 353 HB3 0.00 -0.04 0.02 -0.04 2.02 1.96 3ml0B1 GLN 353 HG2 -0.06 0.12 0.02 -0.04 2.40 2.44 3ml0B1 GLN 353 HG3 -0.05 -0.07 -0.03 -0.04 2.39 2.20 3ml0B1 GLN 353 HE21 -0.01 -0.02 -0.04 -0.04 6.97 6.85 3ml0B1 GLN 353 HE22 -0.03 0.01 -0.07 -0.04 7.69 7.56 3ml0B1 VAL 354 H -0.01 0.16 -0.21 -0.55 8.24 7.63 3ml0B1 VAL 354 HA 0.01 0.25 0.81 -0.75 4.13 4.44 3ml0B1 VAL 354 HB 0.01 0.03 0.12 -0.04 2.12 2.24 3ml0B1 VAL 354 HG13 -0.18 0.02 -0.24 -0.04 0.97 0.53 3ml0B1 VAL 354 HG23 0.18 -0.01 -0.08 -0.04 0.95 1.01 3ml0B1 LEU 355 H 0.01 0.18 0.15 -0.55 8.37 8.16 3ml0B1 LEU 355 HA -0.11 0.07 0.40 -0.75 4.35 3.95 3ml0B1 LEU 355 HB2 0.05 0.10 0.21 -0.04 1.64 1.96 3ml0B1 LEU 355 HB3 -0.12 -0.04 -0.00 -0.04 1.64 1.43 3ml0B1 LEU 355 HG 0.01 -0.05 0.02 -0.04 1.64 1.59 3ml0B1 LEU 355 HD13 0.17 0.03 0.10 -0.04 0.93 1.18 3ml0B1 LEU 355 HD23 -0.23 -0.01 -0.03 -0.04 0.89 0.58 3ml0B1 MET 356 H 0.00 0.55 0.10 -0.55 8.47 8.58 3ml0B1 MET 356 HA -0.02 0.01 0.32 -0.75 4.52 4.07 3ml0B1 MET 356 HB2 -0.00 0.17 0.11 -0.04 2.15 2.38 3ml0B1 MET 356 HB3 -0.00 -0.04 -0.01 -0.04 2.03 1.94 3ml0B1 MET 356 HG2 0.02 -0.05 -0.05 -0.04 2.63 2.51 3ml0B1 MET 356 HG3 0.03 0.03 -0.20 -0.04 2.56 2.38 3ml0B1 MET 356 HE3 -0.00 0.00 0.01 -0.04 2.10 2.06 3ml0B1 PRO 357 HA -0.02 0.04 0.51 -0.51 4.44 4.45 3ml0B1 PRO 357 HB2 -0.03 0.07 -0.07 -0.04 2.28 2.21 3ml0B1 PRO 357 HB3 -0.02 -0.06 0.03 -0.04 2.02 1.93 3ml0B1 PRO 357 HG2 -0.01 0.18 -0.10 -0.04 2.03 2.06 3ml0B1 PRO 357 HG3 -0.01 -0.02 -0.04 -0.04 2.03 1.91 3ml0B1 PRO 357 HD2 -0.03 0.14 -0.83 -0.04 3.68 2.91 3ml0B1 PRO 357 HD3 -0.01 0.19 -0.21 -0.04 3.65 3.58 3ml0B1 VAL 358 H -0.07 0.28 -0.26 -0.55 8.24 7.65 3ml0B1 VAL 358 HA -0.06 0.11 0.70 -0.75 4.13 4.13 3ml0B1 VAL 358 HB -0.10 -0.08 0.00 -0.04 2.12 1.89 3ml0B1 VAL 358 HG13 -0.06 -0.01 -0.04 -0.04 0.97 0.81 3ml0B1 VAL 358 HG23 -0.13 0.04 0.09 -0.04 0.95 0.90 3ml0B1 VAL 359 H -0.10 0.64 0.08 -0.55 8.24 8.31 3ml0B1 VAL 359 HA -0.12 0.03 0.50 -0.75 4.13 3.79 3ml0B1 VAL 359 HB -0.08 0.02 -0.02 -0.04 2.12 1.99 3ml0B1 VAL 359 HG13 0.04 0.02 -0.27 -0.04 0.97 0.73 3ml0B1 VAL 359 HG23 -0.46 -0.01 -0.02 -0.04 0.95 0.43 3ml0B1 PRO 360 HA 0.01 0.15 0.42 -0.51 4.44 4.50 3ml0B1 PRO 360 HB2 0.13 -0.19 -0.00 -0.04 2.28 2.17 3ml0B1 PRO 360 HB3 0.04 0.01 0.13 -0.04 2.02 2.16 3ml0B1 PRO 360 HG2 0.00 0.01 0.08 -0.04 2.03 2.08 3ml0B1 PRO 360 HG3 -0.01 0.13 0.09 -0.04 2.03 2.20 3ml0B1 PRO 360 HD2 -0.01 0.01 0.16 -0.04 3.68 3.80 3ml0B1 PRO 360 HD3 -0.06 0.36 0.30 -0.04 3.65 4.21 3ml0B1 GLU 361 H 0.02 0.15 0.15 -0.55 8.60 8.37 3ml0B1 GLU 361 HA 0.01 0.16 0.34 -0.75 4.29 4.05 3ml0B1 GLU 361 HB2 0.00 0.06 0.14 -0.04 2.09 2.25 3ml0B1 GLU 361 HB3 0.00 -0.04 0.10 -0.04 1.99 2.01 3ml0B1 GLU 361 HG2 -0.01 -0.00 -0.01 -0.04 2.34 2.28 3ml0B1 GLU 361 HG3 -0.01 -0.01 -0.03 -0.04 2.34 2.24 3ml0B1 SER 362 H 0.02 0.07 -0.13 -0.55 8.46 7.87 3ml0B1 SER 362 HA -0.09 0.12 0.43 -0.75 4.49 4.20 3ml0B1 SER 362 HB2 -0.09 -0.01 0.05 -0.04 3.95 3.87 3ml0B1 SER 362 HB3 -0.29 0.05 0.01 -0.04 3.93 3.66 3ml0B1 HIS 363 H 0.13 0.16 -0.29 -0.55 8.41 7.86 3ml0B1 HIS 363 HA 0.01 0.16 0.71 -0.75 4.63 4.76 3ml0B1 HIS 363 HB2 0.05 0.07 0.02 -0.04 3.26 3.36 3ml0B1 HIS 363 HB3 0.09 0.00 0.14 -0.04 3.20 3.38 3ml0B1 HIS 363 HD2 -0.01 0.03 -0.02 -0.04 6.97 6.93 3ml0B1 HIS 363 HE1 -0.01 0.00 -0.04 -0.04 7.75 7.66 3ml0B1 ARG 364 H 0.03 0.30 -0.57 -0.55 8.46 7.67 3ml0B1 ARG 364 HA 0.08 0.11 0.34 -0.75 4.34 4.12 3ml0B1 ARG 364 HB2 0.02 0.14 0.09 -0.04 1.90 2.10 3ml0B1 ARG 364 HB3 0.01 -0.04 -0.04 -0.04 1.80 1.69 3ml0B1 ARG 364 HG2 0.01 -0.11 -0.02 -0.04 1.67 1.51 3ml0B1 ARG 364 HG3 0.01 0.11 -0.05 -0.04 1.67 1.70 3ml0B1 ARG 364 HD2 0.00 -0.05 -0.08 -0.04 3.22 3.05 3ml0B1 ARG 364 HD3 0.00 -0.08 -0.03 -0.04 3.22 3.08 3ml0B1 ALA 365 H -0.00 0.23 -0.18 -0.55 8.40 7.90 3ml0B1 ALA 365 HA -0.02 0.07 0.46 -0.75 4.34 4.10 3ml0B1 ALA 365 HB3 -0.03 0.04 0.05 -0.04 1.41 1.43 3ml0B1 MET 366 H 0.01 0.24 -0.51 -0.55 8.47 7.65 3ml0B1 MET 366 HA -0.14 0.10 0.50 -0.75 4.52 4.22 3ml0B1 MET 366 HB2 -0.04 -0.04 0.06 -0.04 2.15 2.09 3ml0B1 MET 366 HB3 -0.19 0.15 0.01 -0.04 2.03 1.95 3ml0B1 MET 366 HG2 -0.44 -0.05 0.03 -0.04 2.63 2.13 3ml0B1 MET 366 HG3 -0.17 -0.01 0.09 -0.04 2.56 2.43 3ml0B1 MET 366 HE3 -0.10 0.01 -0.01 -0.04 2.10 1.96 3ml0B1 TYR 367 H 0.04 0.24 -0.31 -0.55 8.29 7.71 3ml0B1 TYR 367 HA -0.22 0.05 0.85 -0.75 4.56 4.49 3ml0B1 TYR 367 HB2 -0.10 0.11 0.00 -0.04 3.06 3.03 3ml0B1 TYR 367 HB3 -0.16 -0.03 0.03 -0.04 2.98 2.77 3ml0B1 TYR 367 HD2 -0.08 0.08 -0.12 -0.04 7.15 6.99 3ml0B1 TYR 367 HE2 -0.09 0.04 -0.07 -0.04 6.85 6.69 3ml0B1 SER 368 H -0.05 0.25 -0.01 -0.55 8.46 8.10 3ml0B1 SER 368 HA -0.11 0.07 0.50 -0.75 4.49 4.20 3ml0B1 SER 368 HB2 0.01 -0.04 0.05 -0.04 3.95 3.93 3ml0B1 SER 368 HB3 -0.00 0.09 0.07 -0.04 3.93 4.05 3ml0B1 GLN 369 H -0.15 0.14 -0.32 -0.55 8.47 7.60 3ml0B1 GLN 369 HA -0.01 0.03 0.51 -0.75 4.36 4.13 3ml0B1 GLN 369 HB2 -0.10 0.06 0.02 -0.04 2.15 2.10 3ml0B1 GLN 369 HB3 -0.02 -0.12 0.00 -0.04 2.02 1.83 3ml0B1 GLN 369 HG2 -0.02 -0.05 0.04 -0.04 2.40 2.34 3ml0B1 GLN 369 HG3 -0.05 0.14 0.08 -0.04 2.39 2.53 3ml0B1 GLN 369 HE21 -0.01 0.02 0.01 -0.04 6.97 6.94 3ml0B1 GLN 369 HE22 -0.01 -0.03 0.01 -0.04 7.69 7.62 3ml0B1 THR 370 H 0.10 0.10 0.18 -0.55 8.28 8.11 3ml0B1 THR 370 HA 0.34 0.18 0.59 -0.75 4.39 4.74 3ml0B1 THR 370 HB 0.22 0.07 0.03 -0.04 4.32 4.61 3ml0B1 THR 370 HG23 0.15 -0.03 -0.01 -0.04 1.22 1.29 3ml0B1 GLY 371 H 0.11 0.01 -0.00 -0.55 8.43 8.00 3ml0B1 GLY 371 HA2 0.05 0.05 0.29 -0.51 4.01 3.90 3ml0B1 GLY 371 HA3 0.06 0.12 0.50 -0.51 4.01 4.18 3ml0B1 PHE 372 H 0.24 0.01 0.02 -0.55 8.34 8.06 3ml0B1 PHE 372 HA 0.05 0.19 0.86 -0.75 4.62 4.97 3ml0B1 PHE 372 HB2 0.03 -0.10 -0.02 -0.04 3.15 3.03 3ml0B1 PHE 372 HB3 0.03 0.14 -0.09 -0.04 3.06 3.10 3ml0B1 PHE 372 HD2 0.09 0.00 -0.19 -0.04 7.28 7.14 3ml0B1 PHE 372 HE2 0.19 0.00 -0.05 -0.04 7.38 7.48 3ml0B1 PHE 372 HZ 0.53 -0.01 -0.10 -0.04 7.32 7.69 3ml0B1 ALA 373 H 0.03 0.12 0.10 -0.55 8.40 8.11 3ml0B1 ALA 373 HA -0.18 0.12 0.56 -0.75 4.34 4.08 3ml0B1 ALA 373 HB3 -0.22 0.02 0.03 -0.04 1.41 1.20 3ml0B1 THR 374 H -0.14 0.30 0.17 -0.55 8.28 8.06 3ml0B1 THR 374 HA 0.00 0.18 0.82 -0.75 4.39 4.65 3ml0B1 THR 374 HB 0.01 0.07 -0.17 -0.04 4.32 4.18 3ml0B1 THR 374 HG23 -0.03 0.05 -0.10 -0.04 1.22 1.10 3ml0B1 GLN 375 H -0.00 0.13 0.07 -0.55 8.47 8.12 3ml0B1 GLN 375 HA -0.00 -0.17 0.57 -0.75 4.36 4.00 3ml0B1 GLN 375 HB2 0.01 0.15 -0.18 -0.04 2.15 2.10 3ml0B1 GLN 375 HB3 0.01 -0.12 0.13 -0.04 2.02 2.00 3ml0B1 GLN 375 HG2 0.01 0.01 -0.26 -0.04 2.40 2.12 3ml0B1 GLN 375 HG3 0.02 0.04 -0.01 -0.04 2.39 2.39 3ml0B1 GLN 375 HE21 0.02 -0.05 0.05 -0.04 6.97 6.95 3ml0B1 GLN 375 HE22 0.03 0.26 0.03 -0.04 7.69 7.96 3ml0B1 GLN 376 H -0.00 -0.05 0.06 -0.55 8.47 7.93 3ml0B1 GLN 376 HA 0.00 0.22 0.59 -0.75 4.36 4.43 3ml0B1 GLN 376 HB2 0.00 -0.07 0.09 -0.04 2.15 2.13 3ml0B1 GLN 376 HB3 0.01 0.04 -0.03 -0.04 2.02 2.00 3ml0B1 GLN 376 HG2 0.01 0.07 -0.06 -0.04 2.40 2.38 3ml0B1 GLN 376 HG3 0.01 -0.09 -0.06 -0.04 2.39 2.21 3ml0B1 GLN 376 HE21 0.01 0.01 -0.00 -0.04 6.97 6.94 3ml0B1 GLN 376 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.63 3ml0B1 GLY 377 H -0.01 -0.13 -0.03 -0.55 8.43 7.72 3ml0B1 GLY 377 HA2 0.00 0.09 0.32 -0.51 4.01 3.91 3ml0B1 GLY 377 HA3 -0.00 -0.03 0.21 -0.51 4.01 3.68 3ml0B1 PRO 378 HA 0.02 0.11 0.44 -0.51 4.44 4.50 3ml0B1 PRO 378 HB2 0.04 -0.01 0.18 -0.04 2.28 2.44 3ml0B1 PRO 378 HB3 0.05 0.05 0.08 -0.04 2.02 2.16 3ml0B1 PRO 378 HG2 0.03 -0.00 0.09 -0.04 2.03 2.10 3ml0B1 PRO 378 HG3 0.03 0.07 0.09 -0.04 2.03 2.18 3ml0B1 PRO 378 HD2 0.01 0.05 0.14 -0.04 3.68 3.85 3ml0B1 PRO 378 HD3 0.01 0.09 0.20 -0.04 3.65 3.91 3ml0B1 ASN 379 H -0.02 0.25 0.28 -0.55 8.53 8.50 3ml0B1 ASN 379 HA -0.01 0.09 0.69 -0.75 4.76 4.77 3ml0B1 ASN 379 HB2 -0.19 0.06 0.00 -0.04 2.88 2.71 3ml0B1 ASN 379 HB3 -0.13 -0.11 0.07 -0.04 2.79 2.58 3ml0B1 ASN 379 HD21 -0.06 -0.00 0.06 -0.04 7.03 6.99 3ml0B1 ASN 379 HD22 0.01 0.12 -0.13 -0.04 7.74 7.70 3ml0B1 PRO 380 HA 0.10 0.09 0.38 -0.51 4.44 4.51 3ml0B1 PRO 380 HB2 0.09 -0.03 0.05 -0.04 2.28 2.35 3ml0B1 PRO 380 HB3 0.07 0.03 0.11 -0.04 2.02 2.19 3ml0B1 PRO 380 HG2 0.06 0.09 -0.08 -0.04 2.03 2.07 3ml0B1 PRO 380 HG3 0.04 0.01 0.06 -0.04 2.03 2.10 3ml0B1 PRO 380 HD2 -0.01 0.04 0.14 -0.04 3.68 3.81 3ml0B1 PRO 380 HD3 0.02 0.16 0.18 -0.04 3.65 3.96 3ml0B1 GLY 381 H 0.08 0.15 0.09 -0.55 8.43 8.20 3ml0B1 GLY 381 HA2 0.20 0.08 0.42 -0.51 4.01 4.20 3ml0B1 GLY 381 HA3 -0.16 -0.05 0.19 -0.51 4.01 3.49 3ml0B1 SER 382 H 0.14 0.07 -0.52 -0.55 8.46 7.60 3ml0B1 SER 382 HA 0.27 0.16 0.59 -0.75 4.49 4.75 3ml0B1 SER 382 HB2 0.17 0.06 -0.07 -0.04 3.95 4.08 3ml0B1 SER 382 HB3 0.11 0.12 -0.13 -0.04 3.93 3.99 3ml0B1 ILE 383 H 0.23 0.21 0.06 -0.55 8.25 8.19 3ml0B1 ILE 383 HA 0.05 0.09 0.75 -0.75 4.18 4.32 3ml0B1 ILE 383 HB 0.16 0.01 -0.03 -0.04 1.89 1.99 3ml0B1 ILE 383 HG12 -0.08 -0.11 -0.02 -0.04 1.49 1.24 3ml0B1 ILE 383 HG13 -0.05 0.13 0.02 -0.04 1.21 1.27 3ml0B1 ILE 383 HG23 0.07 -0.00 -0.00 -0.04 0.93 0.96 3ml0B1 ILE 383 HD13 -0.06 -0.03 -0.34 -0.04 0.88 0.40 3ml0B1 ASN 384 H -0.01 0.19 0.17 -0.55 8.53 8.34 3ml0B1 ASN 384 HA -0.09 0.16 0.90 -0.75 4.76 4.97 3ml0B1 ASN 384 HB2 0.01 0.01 -0.09 -0.04 2.88 2.77 3ml0B1 ASN 384 HB3 -0.00 0.11 -0.08 -0.04 2.79 2.77 3ml0B1 ASN 384 HD21 -0.07 0.06 -0.00 -0.04 7.03 6.98 3ml0B1 ASN 384 HD22 -0.06 -0.22 0.13 -0.04 7.74 7.55 3ml0B1 LEU 385 H -0.01 0.12 0.12 -0.55 8.37 8.05 3ml0B1 LEU 385 HA 0.08 0.05 0.70 -0.75 4.35 4.42 3ml0B1 LEU 385 HB2 0.02 0.02 0.16 -0.04 1.64 1.80 3ml0B1 LEU 385 HB3 0.05 0.03 -0.04 -0.04 1.64 1.65 3ml0B1 LEU 385 HG 0.10 -0.04 -0.13 -0.04 1.64 1.53 3ml0B1 LEU 385 HD13 0.01 0.06 -0.21 -0.04 0.93 0.75 3ml0B1 LEU 385 HD23 0.16 -0.00 -0.12 -0.04 0.89 0.89 3ml0B1 SER 386 H 0.08 0.20 0.16 -0.55 8.46 8.36 3ml0B1 SER 386 HA -0.03 0.14 0.40 -0.75 4.49 4.25 3ml0B1 SER 386 HB2 -0.09 0.05 0.03 -0.04 3.95 3.90 3ml0B1 SER 386 HB3 0.02 0.03 -0.22 -0.04 3.93 3.72 3ml0B1 MET 387 H -0.15 0.27 0.21 -0.55 8.47 8.25 3ml0B1 MET 387 HA -0.07 0.07 0.42 -0.75 4.52 4.19 3ml0B1 MET 387 HB2 -0.48 0.20 0.17 -0.04 2.15 1.99 3ml0B1 MET 387 HB3 -0.54 -0.01 0.02 -0.04 2.03 1.46 3ml0B1 MET 387 HG2 -0.14 0.00 0.11 -0.04 2.63 2.56 3ml0B1 MET 387 HG3 -0.24 0.04 0.06 -0.04 2.56 2.38 3ml0B1 MET 387 HE3 -0.21 -0.01 -0.02 -0.04 2.10 1.82 3ml0B1 GLY 388 H -0.18 0.17 -0.19 -0.55 8.43 7.69 3ml0B1 GLY 388 HA2 0.26 0.05 0.58 -0.51 4.01 4.40 3ml0B1 GLY 388 HA3 -0.33 0.32 0.33 -0.51 4.01 3.83 3ml0B1 THR 389 H 0.10 0.21 -0.24 -0.55 8.28 7.81 3ml0B1 THR 389 HA 0.37 0.07 0.47 -0.75 4.39 4.55 3ml0B1 THR 389 HB 0.19 0.09 0.04 -0.04 4.32 4.61 3ml0B1 THR 389 HG23 0.46 -0.02 -0.01 -0.04 1.22 1.61 3ml0B1 LYS 390 H 0.08 0.47 -0.18 -0.55 8.42 8.25 3ml0B1 LYS 390 HA 0.01 -0.01 0.33 -0.75 4.32 3.89 3ml0B1 LYS 390 HB2 0.03 0.10 0.05 -0.04 1.87 2.00 3ml0B1 LYS 390 HB3 0.02 -0.02 -0.08 -0.04 1.79 1.67 3ml0B1 LYS 390 HG2 -0.01 -0.06 -0.02 -0.04 1.46 1.33 3ml0B1 LYS 390 HG3 0.02 0.08 -0.15 -0.04 1.46 1.38 3ml0B1 LYS 390 HD2 -0.01 -0.03 -0.08 -0.04 1.69 1.53 3ml0B1 LYS 390 HD3 0.02 0.02 -0.08 -0.04 1.68 1.59 3ml0B1 LYS 390 HE2 0.04 -0.11 0.08 -0.04 2.99 2.96 3ml0B1 LYS 390 HE3 0.01 0.19 0.02 -0.04 2.99 3.16 3ml0B1 VAL 391 H 0.10 0.37 -0.31 -0.55 8.24 7.85 3ml0B1 VAL 391 HA 0.02 0.05 0.51 -0.75 4.13 3.96 3ml0B1 VAL 391 HB 0.05 0.11 0.09 -0.04 2.12 2.32 3ml0B1 VAL 391 HG13 -0.11 -0.01 -0.08 -0.04 0.97 0.73 3ml0B1 VAL 391 HG23 0.07 0.07 0.04 -0.04 0.95 1.09 3ml0B1 LEU 392 H 0.13 0.36 -0.26 -0.55 8.37 8.06 3ml0B1 LEU 392 HA 0.08 0.01 0.38 -0.75 4.35 4.06 3ml0B1 LEU 392 HB2 0.26 0.15 0.18 -0.04 1.64 2.18 3ml0B1 LEU 392 HB3 0.32 -0.03 -0.06 -0.04 1.64 1.83 3ml0B1 LEU 392 HG 0.20 -0.06 0.01 -0.04 1.64 1.75 3ml0B1 LEU 392 HD13 0.12 0.07 -0.03 -0.04 0.93 1.05 3ml0B1 LEU 392 HD23 0.00 -0.01 -0.07 -0.04 0.89 0.78 3ml0B1 LEU 393 H 0.09 0.35 -0.37 -0.55 8.37 7.89 3ml0B1 LEU 393 HA 0.02 0.09 0.46 -0.75 4.35 4.17 3ml0B1 LEU 393 HB2 -0.12 0.11 0.14 -0.04 1.64 1.73 3ml0B1 LEU 393 HB3 -0.34 -0.08 -0.02 -0.04 1.64 1.16 3ml0B1 LEU 393 HG -0.02 0.20 -0.01 -0.04 1.64 1.77 3ml0B1 LEU 393 HD13 -0.33 -0.04 -0.08 -0.04 0.93 0.45 3ml0B1 LEU 393 HD23 -0.56 -0.02 -0.11 -0.04 0.89 0.17 3ml0B1 ARG 394 H 0.11 0.45 -0.02 -0.55 8.46 8.45 3ml0B1 ARG 394 HA 0.30 0.06 0.49 -0.75 4.34 4.44 3ml0B1 ARG 394 HB2 0.13 -0.00 0.14 -0.04 1.90 2.12 3ml0B1 ARG 394 HB3 0.17 -0.05 0.15 -0.04 1.80 2.04 3ml0B1 ARG 394 HG2 0.06 0.13 0.19 -0.04 1.67 2.01 3ml0B1 ARG 394 HG3 0.05 -0.01 -0.10 -0.04 1.67 1.57 3ml0B1 ARG 394 HD2 0.06 0.03 -0.00 -0.04 3.22 3.27 3ml0B1 ARG 394 HD3 0.03 -0.00 -0.02 -0.04 3.22 3.19 3ml0B1 ALA 395 H 0.08 0.40 -0.26 -0.55 8.40 8.08 3ml0B1 ALA 395 HA 0.06 0.12 0.75 -0.75 4.34 4.51 3ml0B1 ALA 395 HB3 -0.18 0.01 0.10 -0.04 1.41 1.30 3ml0B1 LEU 396 H 0.20 0.30 -0.38 -0.55 8.37 7.94 3ml0B1 LEU 396 HA 0.31 0.01 0.56 -0.75 4.35 4.47 3ml0B1 LEU 396 HB2 0.14 0.41 0.28 -0.04 1.64 2.43 3ml0B1 LEU 396 HB3 -0.00 0.11 0.09 -0.04 1.64 1.79 3ml0B1 LEU 396 HG -0.35 -0.05 0.06 -0.04 1.64 1.26 3ml0B1 LEU 396 HD13 -0.08 -0.02 0.07 -0.04 0.93 0.87 3ml0B1 LEU 396 HD23 -0.50 0.01 0.01 -0.04 0.89 0.37 3ml0B1 VAL 397 H 0.13 0.22 -0.35 -0.55 8.24 7.69 3ml0B1 VAL 397 HA 0.12 0.10 0.64 -0.75 4.13 4.24 3ml0B1 VAL 397 HB 0.03 0.16 0.06 -0.04 2.12 2.32 3ml0B1 VAL 397 HG13 0.04 -0.00 0.01 -0.04 0.97 0.98 3ml0B1 VAL 397 HG23 -0.20 0.05 0.05 -0.04 0.95 0.82 3ml0B1 LEU 398 H 0.13 0.10 -0.46 -0.55 8.37 7.59 3ml0B1 LEU 398 HA 0.10 0.24 0.35 -0.75 4.35 4.29 3ml0B1 LEU 398 HB2 0.07 0.06 0.19 -0.04 1.64 1.92 3ml0B1 LEU 398 HB3 0.11 0.11 0.10 -0.04 1.64 1.92 3ml0B1 LEU 398 HG 0.06 -0.04 -0.04 -0.04 1.64 1.58 3ml0B1 LEU 398 HD13 0.05 0.05 0.04 -0.04 0.93 1.03 3ml0B1 LEU 398 HD23 0.02 -0.03 -0.14 -0.04 0.89 0.69 3ml0B1 GLU 399 H 0.15 0.19 -0.43 -0.55 8.60 7.95 3ml0B1 GLU 399 HA 0.07 0.10 0.55 -0.75 4.29 4.26 3ml0B1 GLU 399 HB2 0.07 0.10 0.06 -0.04 2.09 2.28 3ml0B1 GLU 399 HB3 0.03 -0.04 -0.02 -0.04 1.99 1.92 3ml0B1 GLU 399 HG2 0.13 0.04 -0.00 -0.04 2.34 2.46 3ml0B1 GLU 399 HG3 0.25 0.05 0.02 -0.04 2.34 2.62 3ml0B1 ALA 400 H 0.06 0.14 -0.33 -0.55 8.40 7.72 3ml0B1 ALA 400 HA -0.10 0.03 0.55 -0.75 4.34 4.07 3ml0B1 ALA 400 HB3 -0.08 0.01 0.11 -0.04 1.41 1.41 3ml0B1 HIS 401 H 0.09 0.40 -0.25 -0.55 8.41 8.11 3ml0B1 HIS 401 HA 0.01 0.15 0.80 -0.75 4.63 4.84 3ml0B1 HIS 401 HB2 0.01 -0.03 0.11 -0.04 3.26 3.31 3ml0B1 HIS 401 HB3 0.01 -0.02 0.03 -0.04 3.20 3.18 3ml0B1 HIS 401 HD2 -0.01 0.05 -0.03 -0.04 6.97 6.94 3ml0B1 HIS 401 HE1 -0.01 -0.04 -0.03 -0.04 7.75 7.63 3ml0B1 PRO 402 HA 0.05 0.18 0.44 -0.51 4.44 4.61 3ml0B1 PRO 402 HB2 0.03 -0.04 -0.07 -0.04 2.28 2.16 3ml0B1 PRO 402 HB3 0.03 0.04 0.06 -0.04 2.02 2.11 3ml0B1 PRO 402 HG2 0.03 -0.04 0.07 -0.04 2.03 2.05 3ml0B1 PRO 402 HG3 0.01 0.01 0.03 -0.04 2.03 2.04 3ml0B1 PRO 402 HD2 0.02 0.07 0.13 -0.04 3.68 3.86 3ml0B1 PRO 402 HD3 -0.01 0.24 -0.22 -0.04 3.65 3.62 3ml0B1 ASP 403 H 0.04 0.24 0.16 -0.55 8.40 8.29 3ml0B1 ASP 403 HA 0.03 0.17 0.79 -0.75 4.63 4.87 3ml0B1 ASP 403 HB2 0.04 0.16 -0.11 -0.04 2.71 2.75 3ml0B1 ASP 403 HB3 0.03 -0.06 0.11 -0.04 2.70 2.74 3ml0B1 PRO 404 HA 0.01 0.15 0.51 -0.51 4.44 4.61 3ml0B1 PRO 404 HB2 0.01 0.01 -0.01 -0.04 2.28 2.26 3ml0B1 PRO 404 HB3 0.01 0.03 0.09 -0.04 2.02 2.10 3ml0B1 PRO 404 HG2 0.01 0.03 0.06 -0.04 2.03 2.10 3ml0B1 PRO 404 HG3 0.02 0.05 0.02 -0.04 2.03 2.08 3ml0B1 PRO 404 HD2 0.02 0.05 0.22 -0.04 3.68 3.92 3ml0B1 PRO 404 HD3 0.02 0.24 0.15 -0.04 3.65 4.01 3ml0B1 LYS 405 H 0.01 0.05 -0.08 -0.55 8.42 7.85 3ml0B1 LYS 405 HA 0.01 0.09 0.46 -0.75 4.32 4.12 3ml0B1 LYS 405 HB2 0.01 -0.03 0.06 -0.04 1.87 1.87 3ml0B1 LYS 405 HB3 0.01 0.02 -0.01 -0.04 1.79 1.77 3ml0B1 LYS 405 HG2 0.01 0.01 0.02 -0.04 1.46 1.45 3ml0B1 LYS 405 HG3 0.01 0.02 0.01 -0.04 1.46 1.46 3ml0B1 LYS 405 HD2 0.01 -0.08 0.05 -0.04 1.69 1.63 3ml0B1 LYS 405 HD3 0.01 0.02 0.04 -0.04 1.68 1.71 3ml0B1 LYS 405 HE2 0.01 0.00 0.01 -0.04 2.99 2.97 3ml0B1 LYS 405 HE3 0.01 0.00 -0.01 -0.04 2.99 2.95 3ml0B1 ARG 406 H 0.01 0.01 -0.30 -0.55 8.46 7.63 3ml0B1 ARG 406 HA -0.00 0.11 0.72 -0.75 4.34 4.41 3ml0B1 ARG 406 HB2 0.02 0.01 0.03 -0.04 1.90 1.91 3ml0B1 ARG 406 HB3 0.00 0.05 -0.02 -0.04 1.80 1.79 3ml0B1 ARG 406 HG2 0.01 0.02 0.00 -0.04 1.67 1.66 3ml0B1 ARG 406 HG3 0.01 -0.08 -0.12 -0.04 1.67 1.45 3ml0B1 ARG 406 HD2 0.02 -0.01 -0.02 -0.04 3.22 3.17 3ml0B1 ARG 406 HD3 0.02 -0.01 -0.01 -0.04 3.22 3.18 3ml0B1 VAL 407 H -0.02 0.13 0.13 -0.55 8.24 7.94 3ml0B1 VAL 407 HA -0.00 0.22 0.95 -0.75 4.13 4.54 3ml0B1 VAL 407 HB -0.02 0.05 -0.06 -0.04 2.12 2.04 3ml0B1 VAL 407 HG13 -0.01 0.02 -0.09 -0.04 0.97 0.85 3ml0B1 VAL 407 HG23 -0.03 -0.01 0.03 -0.04 0.95 0.89 3ml0B1 ASN 408 H 0.00 0.19 0.13 -0.55 8.53 8.30 3ml0B1 ASN 408 HA -0.04 0.10 0.70 -0.75 4.76 4.76 3ml0B1 ASN 408 HB2 0.05 0.11 0.06 -0.04 2.88 3.06 3ml0B1 ASN 408 HB3 0.05 0.00 0.15 -0.04 2.79 2.95 3ml0B1 ASN 408 HD21 0.39 0.04 -0.05 -0.04 7.03 7.36 3ml0B1 ASN 408 HD22 0.15 0.15 -0.02 -0.04 7.74 7.98 3ml0B1 VAL 409 H -0.22 0.16 0.17 -0.55 8.24 7.79 3ml0B1 VAL 409 HA -0.12 0.16 0.42 -0.75 4.13 3.83 3ml0B1 VAL 409 HB -0.24 0.08 -0.01 -0.04 2.12 1.91 3ml0B1 VAL 409 HG13 -0.16 0.02 -0.02 -0.04 0.97 0.77 3ml0B1 VAL 409 HG23 -0.59 -0.01 -0.04 -0.04 0.95 0.27 3ml0B1 PHE 410 H -0.27 -0.02 -0.16 -0.55 8.34 7.34 3ml0B1 PHE 410 HA -0.00 0.11 0.54 -0.75 4.62 4.51 3ml0B1 PHE 410 HB2 0.01 -0.02 -0.04 -0.04 3.15 3.07 3ml0B1 PHE 410 HB3 0.02 0.19 -0.09 -0.04 3.06 3.13 3ml0B1 PHE 410 HD2 0.01 0.04 -0.06 -0.04 7.28 7.23 3ml0B1 PHE 410 HE2 0.02 0.05 -0.30 -0.04 7.38 7.11 3ml0B1 PHE 410 HZ 0.03 0.12 -0.03 -0.04 7.32 7.40 3ml0B1 GLY 411 H 0.11 -0.03 -0.29 -0.55 8.43 7.67 3ml0B1 GLY 411 HA2 0.05 0.03 0.26 -0.51 4.01 3.84 3ml0B1 GLY 411 HA3 0.04 0.04 0.28 -0.51 4.01 3.86 3ml0B1 GLU 412 H 0.04 0.18 0.24 -0.55 8.60 8.52 3ml0B1 GLU 412 HA 0.03 0.05 0.42 -0.75 4.29 4.03 3ml0B1 GLU 412 HB2 0.03 0.00 0.12 -0.04 2.09 2.20 3ml0B1 GLU 412 HB3 0.02 -0.03 0.05 -0.04 1.99 1.99 3ml0B1 GLU 412 HG2 0.02 -0.01 0.04 -0.04 2.34 2.35 3ml0B1 GLU 412 HG3 0.02 -0.01 0.13 -0.04 2.34 2.45 3ml0B1 ARG 413 H 0.06 0.26 -0.04 -0.55 8.46 8.20 3ml0B1 ARG 413 HA 0.02 0.01 0.45 -0.75 4.34 4.06 3ml0B1 ARG 413 HB2 0.06 0.10 0.04 -0.04 1.90 2.06 3ml0B1 ARG 413 HB3 0.02 -0.10 0.03 -0.04 1.80 1.71 3ml0B1 ARG 413 HG2 0.02 -0.03 -0.01 -0.04 1.67 1.61 3ml0B1 ARG 413 HG3 0.03 -0.08 0.03 -0.04 1.67 1.62 3ml0B1 ARG 413 HD2 0.03 0.01 0.03 -0.04 3.22 3.25 3ml0B1 ARG 413 HD3 0.05 0.13 0.06 -0.04 3.22 3.42 3ml0B1 SER 414 H -0.01 0.04 0.15 -0.55 8.46 8.09 3ml0B1 SER 414 HA -0.04 0.25 0.56 -0.75 4.49 4.50 3ml0B1 SER 414 HB2 -0.03 -0.06 0.18 -0.04 3.95 4.00 3ml0B1 SER 414 HB3 -0.01 0.16 0.11 -0.04 3.93 4.15 3ml0B1 SER 415 H -0.14 0.22 0.15 -0.55 8.46 8.15 3ml0B1 SER 415 HA -0.46 0.13 0.47 -0.75 4.49 3.87 3ml0B1 SER 415 HB2 -0.05 -0.01 0.15 -0.04 3.95 3.99 3ml0B1 SER 415 HB3 -0.10 0.07 0.06 -0.04 3.93 3.92 3ml0B1 GLN 416 H -0.02 0.11 -0.05 -0.55 8.47 7.97 3ml0B1 GLN 416 HA 0.08 0.14 0.33 -0.75 4.36 4.17 3ml0B1 GLN 416 HB2 0.01 -0.04 0.03 -0.04 2.15 2.11 3ml0B1 GLN 416 HB3 0.04 0.07 -0.00 -0.04 2.02 2.08 3ml0B1 GLN 416 HG2 0.06 0.08 -0.03 -0.04 2.40 2.47 3ml0B1 GLN 416 HG3 0.03 -0.07 0.04 -0.04 2.39 2.34 3ml0B1 GLN 416 HE21 0.01 0.03 0.02 -0.04 6.97 6.98 3ml0B1 GLN 416 HE22 0.02 -0.03 0.01 -0.04 7.69 7.65 3ml0B1 GLU 417 H -0.01 0.07 -0.47 -0.55 8.60 7.64 3ml0B1 GLU 417 HA 0.03 0.12 0.49 -0.75 4.29 4.18 3ml0B1 GLU 417 HB2 -0.00 -0.04 0.07 -0.04 2.09 2.07 3ml0B1 GLU 417 HB3 0.00 0.10 0.06 -0.04 1.99 2.12 3ml0B1 GLU 417 HG2 0.02 0.01 -0.12 -0.04 2.34 2.22 3ml0B1 GLU 417 HG3 -0.00 0.02 0.03 -0.04 2.34 2.34 3ml0B1 ILE 418 H -0.00 0.42 -0.10 -0.55 8.25 8.01 3ml0B1 ILE 418 HA 0.04 0.06 0.46 -0.75 4.18 3.99 3ml0B1 ILE 418 HB -0.03 0.08 0.11 -0.04 1.89 2.00 3ml0B1 ILE 418 HG12 0.05 0.01 -0.01 -0.04 1.49 1.50 3ml0B1 ILE 418 HG13 0.02 -0.06 -0.02 -0.04 1.21 1.10 3ml0B1 ILE 418 HG23 0.03 0.00 -0.09 -0.04 0.93 0.83 3ml0B1 ILE 418 HD13 0.15 0.03 -0.08 -0.04 0.88 0.94 3ml0B1 MET 419 H 0.09 0.53 -0.06 -0.55 8.47 8.49 3ml0B1 MET 419 HA 0.30 0.04 0.42 -0.75 4.52 4.53 3ml0B1 MET 419 HB2 0.23 0.07 0.07 -0.04 2.15 2.48 3ml0B1 MET 419 HB3 0.46 -0.02 0.02 -0.04 2.03 2.45 3ml0B1 MET 419 HG2 0.51 -0.05 0.02 -0.04 2.63 3.07 3ml0B1 MET 419 HG3 0.17 0.10 0.09 -0.04 2.56 2.87 3ml0B1 MET 419 HE3 0.16 -0.03 -0.11 -0.04 2.10 2.08 3ml0B1 HIS 420 H 0.23 0.27 -0.56 -0.55 8.41 7.80 3ml0B1 HIS 420 HA 0.13 0.03 0.63 -0.75 4.63 4.66 3ml0B1 HIS 420 HB2 0.07 0.24 0.16 -0.04 3.26 3.69 3ml0B1 HIS 420 HB3 0.06 0.11 0.13 -0.04 3.20 3.45 3ml0B1 HIS 420 HD2 0.05 0.03 0.02 -0.04 6.97 7.02 3ml0B1 HIS 420 HE1 0.03 0.04 -0.03 -0.04 7.75 7.75 3ml0B1 THR 421 H 0.16 0.46 -0.05 -0.55 8.28 8.30 3ml0B1 THR 421 HA 0.12 0.02 0.48 -0.75 4.39 4.25 3ml0B1 THR 421 HB 0.04 0.09 0.12 -0.04 4.32 4.53 3ml0B1 THR 421 HG23 0.04 -0.01 0.01 -0.04 1.22 1.21 3ml0B1 ALA 422 H 0.06 0.62 -0.11 -0.55 8.40 8.43 3ml0B1 ALA 422 HA -0.06 0.06 0.47 -0.75 4.34 4.05 3ml0B1 ALA 422 HB3 -0.30 0.06 -0.00 -0.04 1.41 1.12 3ml0B1 LEU 423 H 0.22 0.31 -0.43 -0.55 8.37 7.92 3ml0B1 LEU 423 HA 0.31 0.05 0.51 -0.75 4.35 4.46 3ml0B1 LEU 423 HB2 0.18 0.29 0.20 -0.04 1.64 2.27 3ml0B1 LEU 423 HB3 -0.07 0.12 0.15 -0.04 1.64 1.80 3ml0B1 LEU 423 HG -0.00 -0.11 -0.00 -0.04 1.64 1.49 3ml0B1 LEU 423 HD13 -0.14 0.01 -0.01 -0.04 0.93 0.75 3ml0B1 LEU 423 HD23 -0.11 -0.04 0.03 -0.04 0.89 0.74 3ml0B1 GLN 424 H 0.01 0.47 -0.19 -0.55 8.47 8.22 3ml0B1 GLN 424 HA 0.01 -0.02 0.55 -0.75 4.36 4.14 3ml0B1 GLN 424 HB2 0.04 0.15 0.18 -0.04 2.15 2.48 3ml0B1 GLN 424 HB3 0.03 -0.02 0.02 -0.04 2.02 2.01 3ml0B1 GLN 424 HG2 0.00 -0.09 0.01 -0.04 2.40 2.28 3ml0B1 GLN 424 HG3 -0.14 0.12 0.07 -0.04 2.39 2.39 3ml0B1 GLN 424 HE21 0.20 0.02 -0.05 -0.04 6.97 7.09 3ml0B1 GLN 424 HE22 0.17 -0.06 -0.10 -0.04 7.69 7.66 3ml0B1 ASN 425 H 0.02 0.46 -0.19 -0.55 8.53 8.28 3ml0B1 ASN 425 HA -0.01 0.05 0.55 -0.75 4.76 4.60 3ml0B1 ASN 425 HB2 -0.03 0.08 0.15 -0.04 2.88 3.04 3ml0B1 ASN 425 HB3 -0.04 -0.02 0.04 -0.04 2.79 2.72 3ml0B1 ASN 425 HD21 -0.00 -0.07 -0.04 -0.04 7.03 6.89 3ml0B1 ASN 425 HD22 -0.02 -0.02 -0.12 -0.04 7.74 7.54 3ml0B1 ALA 426 H 0.02 0.39 -0.28 -0.55 8.40 7.98 3ml0B1 ALA 426 HA -0.08 0.09 0.52 -0.75 4.34 4.11 3ml0B1 ALA 426 HB3 0.03 0.03 -0.03 -0.04 1.41 1.40 3ml0B1 GLN 427 H 0.01 0.39 -0.21 -0.55 8.47 8.12 3ml0B1 GLN 427 HA -0.06 0.06 0.51 -0.75 4.36 4.12 3ml0B1 GLN 427 HB2 0.07 0.12 0.16 -0.04 2.15 2.46 3ml0B1 GLN 427 HB3 0.18 -0.02 0.01 -0.04 2.02 2.15 3ml0B1 GLN 427 HG2 0.28 -0.03 0.03 -0.04 2.40 2.64 3ml0B1 GLN 427 HG3 0.09 0.15 0.08 -0.04 2.39 2.67 3ml0B1 GLN 427 HE21 0.01 -0.27 -0.00 -0.04 6.97 6.67 3ml0B1 GLN 427 HE22 0.04 0.14 -0.01 -0.04 7.69 7.82 3ml0B1 ALA 428 H -0.01 0.40 -0.23 -0.55 8.40 8.01 3ml0B1 ALA 428 HA 0.02 0.04 0.47 -0.75 4.34 4.11 3ml0B1 ALA 428 HB3 -0.00 0.03 0.10 -0.04 1.41 1.50 3ml0B1 ARG 429 H -0.09 0.30 -0.41 -0.55 8.46 7.71 3ml0B1 ARG 429 HA -0.08 0.08 0.52 -0.75 4.34 4.10 3ml0B1 ARG 429 HB2 -0.09 0.20 0.16 -0.04 1.90 2.12 3ml0B1 ARG 429 HB3 -0.15 0.06 0.07 -0.04 1.80 1.73 3ml0B1 ARG 429 HG2 -0.11 -0.04 0.04 -0.04 1.67 1.52 3ml0B1 ARG 429 HG3 -0.08 -0.01 0.03 -0.04 1.67 1.58 3ml0B1 ARG 429 HD2 -0.14 -0.01 -0.04 -0.04 3.22 2.99 3ml0B1 ARG 429 HD3 -0.09 -0.03 -0.02 -0.04 3.22 3.04 3ml0B1 LEU 430 H -0.31 0.33 -0.25 -0.55 8.37 7.60 3ml0B1 LEU 430 HA -0.43 0.07 0.58 -0.75 4.35 3.81 3ml0B1 LEU 430 HB2 -1.22 0.08 0.10 -0.04 1.64 0.56 3ml0B1 LEU 430 HB3 -1.95 -0.02 0.03 -0.04 1.64 -0.34 3ml0B1 LEU 430 HG -0.43 0.07 0.01 -0.04 1.64 1.25 3ml0B1 LEU 430 HD13 -0.55 -0.00 -0.12 -0.04 0.93 0.21 3ml0B1 LEU 430 HD23 -0.44 -0.01 -0.04 -0.04 0.89 0.35 3ml0B1 SER 431 H -0.11 0.31 -0.32 -0.55 8.46 7.79 3ml0B1 SER 431 HA 0.35 0.35 0.37 -0.75 4.49 4.81 3ml0B1 SER 431 HB2 0.07 0.06 0.07 -0.04 3.95 4.11 3ml0B1 SER 431 HB3 0.14 -0.09 -0.07 -0.04 3.93 3.87 3ml0B1 GLN 432 H -0.03 0.28 -0.31 -0.55 8.47 7.86 3ml0B1 GLN 432 HA 0.02 0.09 0.62 -0.75 4.36 4.34 3ml0B1 GLN 432 HB2 -0.01 -0.03 0.09 -0.04 2.15 2.16 3ml0B1 GLN 432 HB3 -0.00 -0.02 0.04 -0.04 2.02 2.00 3ml0B1 GLN 432 HG2 -0.05 0.15 0.11 -0.04 2.40 2.57 3ml0B1 GLN 432 HG3 -0.05 0.06 -0.11 -0.04 2.39 2.25 3ml0B1 GLN 432 HE21 -0.03 -0.07 -0.02 -0.04 6.97 6.81 3ml0B1 GLN 432 HE22 -0.04 0.09 -0.01 -0.04 7.69 7.68 3ml0B1 GLU 433 H -0.09 0.06 -0.55 -0.55 8.60 7.48 3ml0B1 GLU 433 HA -0.05 0.13 0.71 -0.75 4.29 4.33 3ml0B1 GLU 433 HB2 -0.12 0.16 0.11 -0.04 2.09 2.20 3ml0B1 GLU 433 HB3 -0.21 -0.03 0.18 -0.04 1.99 1.90 3ml0B1 GLU 433 HG2 -0.09 0.00 -0.13 -0.04 2.34 2.08 3ml0B1 GLU 433 HG3 -0.07 -0.02 0.04 -0.04 2.34 2.25 3ml0B1 GLN 434 H -0.08 0.58 0.07 -0.55 8.47 8.50 3ml0B1 GLN 434 HA 0.06 0.17 0.87 -0.75 4.36 4.71 3ml0B1 GLN 434 HB2 -0.03 0.07 0.10 -0.04 2.15 2.25 3ml0B1 GLN 434 HB3 0.23 -0.01 0.17 -0.04 2.02 2.37 3ml0B1 GLN 434 HG2 -0.00 0.06 -0.07 -0.04 2.40 2.35 3ml0B1 GLN 434 HG3 -0.13 -0.07 -0.16 -0.04 2.39 1.99 3ml0B1 GLN 434 HE21 -0.06 0.02 -0.00 -0.04 6.97 6.88 3ml0B1 GLN 434 HE22 -0.20 -0.02 -0.00 -0.04 7.69 7.43 3ml0B1 GLY 435 H 0.12 0.10 -0.32 -0.55 8.43 7.79 3ml0B1 GLY 435 HA2 0.11 0.03 0.33 -0.51 4.01 3.97 3ml0B1 GLY 435 HA3 0.14 0.05 0.59 -0.51 4.01 4.28 3ml0B1 ALA 436 H 0.08 0.08 0.16 -0.55 8.40 8.18 3ml0B1 ALA 436 HA 0.19 0.12 0.48 -0.75 4.34 4.38 3ml0B1 ALA 436 HB3 0.04 -0.00 0.09 -0.04 1.41 1.50 3ml0B1 GLN 437 H -0.02 0.06 -0.16 -0.55 8.47 7.79 3ml0B1 GLN 437 HA -0.22 0.02 0.53 -0.75 4.36 3.94 3ml0B1 GLN 437 HB2 -0.08 0.01 0.09 -0.04 2.15 2.13 3ml0B1 GLN 437 HB3 -0.12 0.07 0.07 -0.04 2.02 1.99 3ml0B1 GLN 437 HG2 -0.19 -0.19 -0.09 -0.04 2.40 1.89 3ml0B1 GLN 437 HG3 -0.14 0.02 0.05 -0.04 2.39 2.28 3ml0B1 GLN 437 HE21 -0.05 0.05 -0.03 -0.04 6.97 6.90 3ml0B1 GLN 437 HE22 -0.09 -0.06 -0.04 -0.04 7.69 7.46 3ml0B1 MET 438 H -0.46 0.12 0.21 -0.55 8.47 7.79 3ml0B1 MET 438 HA -2.39 0.19 0.34 -0.75 4.52 1.90 3ml0B1 MET 438 HB2 -0.62 0.07 0.10 -0.04 2.15 1.67 3ml0B1 MET 438 HB3 -0.42 -0.03 0.09 -0.04 2.03 1.63 3ml0B1 MET 438 HG2 -0.46 0.01 -0.08 -0.04 2.63 2.06 3ml0B1 MET 438 HG3 -0.75 0.00 -0.01 -0.04 2.56 1.76 3ml0B1 MET 438 HE3 -0.13 0.01 -0.06 -0.04 2.10 1.87 3ml0B1 ALA 439 H -0.32 0.05 -0.01 -0.55 8.40 7.57 3ml0B1 ALA 439 HA -0.16 0.09 0.39 -0.75 4.34 3.91 3ml0B1 ALA 439 HB3 -0.12 0.01 0.06 -0.04 1.41 1.32 3ml0B1 ARG 440 H -0.26 0.08 -0.56 -0.55 8.46 7.17 3ml0B1 ARG 440 HA -0.02 0.13 0.52 -0.75 4.34 4.21 3ml0B1 ARG 440 HB2 -0.06 0.09 -0.02 -0.04 1.90 1.86 3ml0B1 ARG 440 HB3 0.02 0.03 0.08 -0.04 1.80 1.89 3ml0B1 ARG 440 HG2 -0.07 -0.12 -0.13 -0.04 1.67 1.31 3ml0B1 ARG 440 HG3 -0.03 -0.02 -0.02 -0.04 1.67 1.55 3ml0B1 ARG 440 HD2 -0.00 0.01 -0.00 -0.04 3.22 3.19 3ml0B1 ARG 440 HD3 -0.01 0.06 -0.04 -0.04 3.22 3.19 3ml0B1 TRP 441 H -0.07 0.27 -0.37 -0.55 7.97 7.26 3ml0B1 TRP 441 HA -0.03 0.08 0.53 -0.75 4.62 4.44 3ml0B1 TRP 441 HB2 -0.05 0.05 0.15 -0.04 3.23 3.33 3ml0B1 TRP 441 HB3 -0.05 -0.10 -0.01 -0.04 3.23 3.02 3ml0B1 TRP 441 HD1 -0.03 0.03 -0.12 -0.04 7.22 7.07 3ml0B1 TRP 441 HE1 -0.02 0.50 -0.27 -0.04 10.20 10.36 3ml0B1 TRP 441 HE3 -0.06 -0.02 0.02 -0.04 7.59 7.49 3ml0B1 TRP 441 HZ2 -0.02 0.06 -0.21 -0.04 7.44 7.22 3ml0B1 TRP 441 HZ3 -0.04 -0.11 -0.02 -0.04 7.13 6.92 3ml0B1 TRP 441 HH2 -0.02 -0.06 -0.02 -0.04 7.19 7.05 3ml0B1 THR 442 H 0.12 0.29 0.24 -0.55 8.28 8.38 3ml0B1 THR 442 HA 0.04 0.06 0.55 -0.75 4.39 4.29 3ml0B1 THR 442 HB 0.05 0.19 -0.11 -0.04 4.32 4.41 3ml0B1 THR 442 HG23 0.05 0.03 -0.09 -0.04 1.22 1.17 3ml0B1 MET 443 H 0.00 0.16 0.21 -0.55 8.47 8.29 3ml0B1 MET 443 HA -0.01 0.28 0.97 -0.75 4.52 5.00 3ml0B1 MET 443 HB2 -0.03 0.10 0.09 -0.04 2.15 2.27 3ml0B1 MET 443 HB3 -0.05 -0.02 -0.00 -0.04 2.03 1.92 3ml0B1 MET 443 HG2 -0.02 -0.10 0.04 -0.04 2.63 2.51 3ml0B1 MET 443 HG3 0.02 0.06 -0.21 -0.04 2.56 2.38 3ml0B1 MET 443 HE3 0.01 0.04 -0.03 -0.04 2.10 2.08 3ml0B1 PRO 444 HA 0.02 -0.39 0.74 -0.51 4.44 4.31 3ml0B1 PRO 444 HB2 0.01 -0.04 0.10 -0.04 2.28 2.31 3ml0B1 PRO 444 HB3 0.02 0.12 0.14 -0.04 2.02 2.25 3ml0B1 PRO 444 HG2 -0.00 0.05 0.12 -0.04 2.03 2.15 3ml0B1 PRO 444 HG3 0.01 0.08 0.10 -0.04 2.03 2.18 3ml0B1 PRO 444 HD2 -0.01 0.10 0.24 -0.04 3.68 3.97 3ml0B1 PRO 444 HD3 -0.01 0.23 0.24 -0.04 3.65 4.08 3ml0B1 THR 445 H 0.04 0.11 -0.21 -0.55 8.28 7.67 3ml0B1 THR 445 HA 0.07 0.04 0.32 -0.75 4.39 4.07 3ml0B1 THR 445 HB 0.06 0.08 -0.12 -0.04 4.32 4.31 3ml0B1 THR 445 HG23 0.10 0.03 -0.11 -0.04 1.22 1.20 3ml0B1 SER 446 H 0.08 0.09 0.04 -0.55 8.46 8.13 3ml0B1 SER 446 HA 0.01 0.02 -0.09 -0.75 4.49 3.68 3ml0B1 SER 446 HB2 0.10 -0.11 -0.02 -0.04 3.95 3.87 3ml0B1 SER 446 HB3 -0.06 0.22 -0.22 -0.04 3.93 3.83 3ml0B1 VAL 447 H -0.00 0.32 0.22 -0.55 8.24 8.22 3ml0B1 VAL 447 HA -0.01 -0.02 0.78 -0.75 4.13 4.12 3ml0B1 VAL 447 HB -0.01 0.19 0.14 -0.04 2.12 2.41 3ml0B1 VAL 447 HG13 -0.01 -0.01 -0.38 -0.04 0.97 0.53 3ml0B1 VAL 447 HG23 0.03 -0.02 -0.08 -0.04 0.95 0.84 3ml0B1 HIS 448 H -0.23 0.45 0.07 -0.55 8.41 8.16 3ml0B1 HIS 448 HA -0.27 0.04 0.58 -0.75 4.63 4.22 3ml0B1 HIS 448 HB2 -0.74 0.09 -0.05 -0.04 3.26 2.53 3ml0B1 HIS 448 HB3 -1.80 -0.01 0.11 -0.04 3.20 1.46 3ml0B1 HIS 448 HD2 -1.30 -0.35 0.17 -0.04 6.97 5.44 3ml0B1 HIS 448 HE1 -2.27 -0.01 -0.07 -0.04 7.75 5.36 3ml0B1 ARG 449 H -0.51 0.20 0.24 -0.55 8.46 7.83 3ml0B1 ARG 449 HA -0.00 0.20 1.02 -0.75 4.34 4.80 3ml0B1 ARG 449 HB2 -0.06 0.01 0.06 -0.04 1.90 1.87 3ml0B1 ARG 449 HB3 0.03 -0.04 -0.08 -0.04 1.80 1.67 3ml0B1 ARG 449 HG2 0.01 -0.06 -0.21 -0.04 1.67 1.37 3ml0B1 ARG 449 HG3 -0.06 0.18 -0.38 -0.04 1.67 1.37 3ml0B1 ARG 449 HD2 -0.00 0.02 -0.03 -0.04 3.22 3.16 3ml0B1 ARG 449 HD3 0.03 -0.08 -0.07 -0.04 3.22 3.05 3ml0B1 PHE 450 H 0.35 0.69 0.25 -0.55 8.34 9.07 3ml0B1 PHE 450 HA 0.17 0.31 0.69 -0.75 4.62 5.03 3ml0B1 PHE 450 HB2 0.32 -0.17 0.21 -0.04 3.15 3.48 3ml0B1 PHE 450 HB3 0.27 0.02 -0.25 -0.04 3.06 3.05 3ml0B1 PHE 450 HD2 0.25 0.13 -0.28 -0.04 7.28 7.35 3ml0B1 PHE 450 HE2 0.43 0.04 -0.15 -0.04 7.38 7.66 3ml0B1 PHE 450 HZ 0.11 0.02 -0.10 -0.04 7.32 7.31 3ml0B1 SER 451 H 0.19 0.45 0.13 -0.55 8.46 8.69 3ml0B1 SER 451 HA 0.18 -0.01 0.49 -0.75 4.49 4.40 3ml0B1 SER 451 HB2 0.19 -0.14 0.10 -0.04 3.95 4.05 3ml0B1 SER 451 HB3 0.17 0.01 0.08 -0.04 3.93 4.14 3ml0B1 ASP 452 H 0.14 0.06 0.16 -0.55 8.40 8.22 3ml0B1 ASP 452 HA 0.17 0.29 0.58 -0.75 4.63 4.92 3ml0B1 ASP 452 HB2 0.08 -0.01 0.01 -0.04 2.71 2.75 3ml0B1 ASP 452 HB3 0.09 0.20 0.01 -0.04 2.70 2.97 3ml0B1 LYS 453 H 0.14 0.03 -0.16 -0.55 8.42 7.87 3ml0B1 LYS 453 HA 0.03 0.06 0.79 -0.75 4.32 4.45 3ml0B1 LYS 453 HB2 0.08 0.03 -0.00 -0.04 1.87 1.94 3ml0B1 LYS 453 HB3 0.02 -0.06 -0.19 -0.04 1.79 1.52 3ml0B1 LYS 453 HG2 0.03 0.02 -0.17 -0.04 1.46 1.29 3ml0B1 LYS 453 HG3 0.06 -0.10 -0.13 -0.04 1.46 1.25 3ml0B1 LYS 453 HD2 0.04 -0.03 -0.05 -0.04 1.69 1.61 3ml0B1 LYS 453 HD3 0.05 0.03 -0.06 -0.04 1.68 1.66 3ml0B1 LYS 453 HE2 0.02 0.01 -0.11 -0.04 2.99 2.87 3ml0B1 LYS 453 HE3 0.02 0.00 -0.07 -0.04 2.99 2.91 3ml0B1 ASN 454 H -0.08 0.40 0.18 -0.55 8.53 8.48 3ml0B1 ASN 454 HA -0.83 0.22 0.38 -0.75 4.76 3.78 3ml0B1 ASN 454 HB2 -0.20 -0.16 0.21 -0.04 2.88 2.68 3ml0B1 ASN 454 HB3 -0.18 0.15 0.10 -0.04 2.79 2.81 3ml0B1 ASN 454 HD21 -0.06 -0.00 -0.02 -0.04 7.03 6.91 3ml0B1 ASN 454 HD22 0.02 0.06 0.03 -0.04 7.74 7.81 3ml0B1 PHE 455 H -0.10 0.17 0.14 -0.55 8.34 8.00 3ml0B1 PHE 455 HA 0.10 0.16 0.37 -0.75 4.62 4.49 3ml0B1 PHE 455 HB2 0.17 0.04 0.11 -0.04 3.15 3.42 3ml0B1 PHE 455 HB3 0.17 0.11 0.16 -0.04 3.06 3.46 3ml0B1 PHE 455 HD2 0.20 0.02 -0.05 -0.04 7.28 7.41 3ml0B1 PHE 455 HE2 0.40 0.01 -0.01 -0.04 7.38 7.73 3ml0B1 PHE 455 HZ 0.11 -0.00 -0.01 -0.04 7.32 7.37 3ml0B1 THR 456 H -0.73 0.00 -0.23 -0.55 8.28 6.77 3ml0B1 THR 456 HA -0.14 0.19 0.46 -0.75 4.39 4.15 3ml0B1 THR 456 HB -0.98 -0.03 0.01 -0.04 4.32 3.29 3ml0B1 THR 456 HG23 -0.31 -0.01 -0.19 -0.04 1.22 0.68 3ml0B1 GLY 457 H -0.12 0.14 -0.44 -0.55 8.43 7.46 3ml0B1 GLY 457 HA2 -0.01 0.05 0.16 -0.51 4.01 3.70 3ml0B1 GLY 457 HA3 -0.02 0.15 0.61 -0.51 4.01 4.24 3ml0B1 THR 458 H -0.08 0.05 -0.01 -0.55 8.28 7.69 3ml0B1 THR 458 HA -0.02 0.23 0.74 -0.75 4.39 4.59 3ml0B1 THR 458 HB -0.06 -0.09 -0.02 -0.04 4.32 4.10 3ml0B1 THR 458 HG23 -0.02 0.04 -0.09 -0.04 1.22 1.12 3ml0B1 PRO 459 HA 0.03 -0.01 0.46 -0.51 4.44 4.41 3ml0B1 PRO 459 HB2 0.02 0.21 0.03 -0.04 2.28 2.49 3ml0B1 PRO 459 HB3 0.02 -0.04 0.06 -0.04 2.02 2.03 3ml0B1 PRO 459 HG2 0.01 0.03 0.11 -0.04 2.03 2.14 3ml0B1 PRO 459 HG3 0.01 0.01 0.07 -0.04 2.03 2.09 3ml0B1 PRO 459 HD2 -0.00 0.11 0.21 -0.04 3.68 3.95 3ml0B1 PRO 459 HD3 0.01 0.12 0.07 -0.04 3.65 3.80 3ml0B1 GLN 460 H 0.04 0.56 0.54 -0.55 8.47 9.06 3ml0B1 GLN 460 HA 0.02 0.02 0.70 -0.75 4.36 4.35 3ml0B1 GLN 460 HB2 0.07 0.33 0.23 -0.04 2.15 2.73 3ml0B1 GLN 460 HB3 0.04 -0.04 0.11 -0.04 2.02 2.10 3ml0B1 GLN 460 HG2 -0.00 -0.07 0.05 -0.04 2.40 2.34 3ml0B1 GLN 460 HG3 -0.02 -0.12 0.12 -0.04 2.39 2.34 3ml0B1 GLN 460 HE21 0.15 0.07 -0.31 -0.04 6.97 6.84 3ml0B1 GLN 460 HE22 0.12 0.24 -0.30 -0.04 7.69 7.70 3ml0B1 THR 461 H 0.06 0.18 0.11 -0.55 8.28 8.07 3ml0B1 THR 461 HA 0.04 0.15 0.68 -0.75 4.39 4.50 3ml0B1 THR 461 HB 0.07 -0.15 0.18 -0.04 4.32 4.38 3ml0B1 THR 461 HG23 0.12 0.00 -0.04 -0.04 1.22 1.26 3ml0B1 MET 462 H 0.02 0.10 0.11 -0.55 8.47 8.16 3ml0B1 MET 462 HA 0.01 0.11 0.51 -0.75 4.52 4.40 3ml0B1 MET 462 HB2 -0.00 0.08 0.03 -0.04 2.15 2.21 3ml0B1 MET 462 HB3 -0.00 -0.00 0.10 -0.04 2.03 2.09 3ml0B1 MET 462 HG2 0.01 -0.05 0.14 -0.04 2.63 2.68 3ml0B1 MET 462 HG3 -0.01 -0.02 -0.05 -0.04 2.56 2.44 3ml0B1 MET 462 HE3 -0.05 0.00 -0.03 -0.04 2.10 1.99 3ml0B1 PRO 463 HA 0.03 -0.00 0.42 -0.51 4.44 4.38 3ml0B1 PRO 463 HB2 0.01 0.01 0.08 -0.04 2.28 2.34 3ml0B1 PRO 463 HB3 0.02 0.02 0.08 -0.04 2.02 2.10 3ml0B1 PRO 463 HG2 0.01 0.02 0.10 -0.04 2.03 2.12 3ml0B1 PRO 463 HG3 0.02 0.07 0.10 -0.04 2.03 2.18 3ml0B1 PRO 463 HD2 0.01 0.08 0.21 -0.04 3.68 3.93 3ml0B1 PRO 463 HD3 0.01 0.17 0.26 -0.04 3.65 4.05 3ml0B1 GLY 464 H 0.02 0.12 0.11 -0.55 8.43 8.13 3ml0B1 GLY 464 HA2 0.01 -0.01 0.35 -0.51 4.01 3.85 3ml0B1 GLY 464 HA3 -0.00 0.19 0.76 -0.51 4.01 4.44 3ml0B1 ASN 465 H 0.00 0.42 -0.30 -0.55 8.53 8.11 3ml0B1 ASN 465 HA -0.10 0.05 0.46 -0.75 4.76 4.42 3ml0B1 ASN 465 HB2 -0.01 -0.02 0.03 -0.04 2.88 2.84 3ml0B1 ASN 465 HB3 0.03 0.06 0.17 -0.04 2.79 3.02 3ml0B1 ASN 465 HD21 0.20 -0.02 -0.08 -0.04 7.03 7.09 3ml0B1 ASN 465 HD22 0.12 -0.01 -0.00 -0.04 7.74 7.80 3ml0B1 THR 466 H -0.13 0.42 0.35 -0.55 8.28 8.37 3ml0B1 THR 466 HA 0.06 0.24 0.92 -0.75 4.39 4.87 3ml0B1 THR 466 HB 0.12 0.08 -0.05 -0.04 4.32 4.43 3ml0B1 THR 466 HG23 0.09 -0.03 -0.17 -0.04 1.22 1.07 3ml0B1 PHE 467 H 0.36 0.34 0.21 -0.55 8.34 8.70 3ml0B1 PHE 467 HA 0.14 0.16 0.95 -0.75 4.62 5.11 3ml0B1 PHE 467 HB2 -0.04 0.01 0.06 -0.04 3.15 3.15 3ml0B1 PHE 467 HB3 0.07 0.01 -0.03 -0.04 3.06 3.07 3ml0B1 PHE 467 HD2 0.04 0.02 -0.03 -0.04 7.28 7.27 3ml0B1 PHE 467 HE2 0.20 -0.01 -0.07 -0.04 7.38 7.47 3ml0B1 PHE 467 HZ 0.25 -0.04 -0.11 -0.04 7.32 7.39 3ml0B1 ALA 468 H 0.32 0.24 0.15 -0.55 8.40 8.57 3ml0B1 ALA 468 HA 0.27 0.32 0.85 -0.75 4.34 5.02 3ml0B1 ALA 468 HB3 0.11 -0.00 -0.13 -0.04 1.41 1.35 3ml0B1 PHE 469 H -0.10 0.70 0.24 -0.55 8.34 8.63 3ml0B1 PHE 469 HA 0.10 0.06 0.66 -0.75 4.62 4.69 3ml0B1 PHE 469 HB2 0.08 0.01 0.09 -0.04 3.15 3.28 3ml0B1 PHE 469 HB3 0.12 -0.01 -0.08 -0.04 3.06 3.04 3ml0B1 PHE 469 HD2 0.16 0.05 -0.20 -0.04 7.28 7.25 3ml0B1 PHE 469 HE2 0.13 0.05 -0.08 -0.04 7.38 7.44 3ml0B1 PHE 469 HZ -0.62 0.01 -0.06 -0.04 7.32 6.62 3ml0B1 THR 470 H 0.20 0.10 0.12 -0.55 8.28 8.15 3ml0B1 THR 470 HA 0.05 0.02 0.44 -0.75 4.39 4.14 3ml0B1 THR 470 HB 0.09 0.00 0.06 -0.04 4.32 4.43 3ml0B1 THR 470 HG23 0.12 0.01 0.02 -0.04 1.22 1.34 3ml0B1 GLY 471 H 0.08 0.40 0.17 -0.55 8.43 8.52 3ml0B1 GLY 471 HA2 0.19 -0.11 0.35 -0.51 4.01 3.93 3ml0B1 GLY 471 HA3 0.24 0.14 0.70 -0.51 4.01 4.58 3ml0B1 TYR 472 H 0.18 0.07 0.06 -0.55 8.29 8.05 3ml0B1 TYR 472 HA -0.11 0.05 0.42 -0.75 4.56 4.17 3ml0B1 TYR 472 HB2 -0.07 -0.04 -0.27 -0.04 3.06 2.64 3ml0B1 TYR 472 HB3 -0.02 -0.08 -0.00 -0.04 2.98 2.84 3ml0B1 TYR 472 HD2 -0.16 -0.01 -0.21 -0.04 7.15 6.73 3ml0B1 TYR 472 HE2 -0.07 -0.02 -0.11 -0.04 6.85 6.61 3ml0B1 GLN 473 H -0.54 0.16 0.16 -0.55 8.47 7.70 3ml0B1 GLN 473 HA -0.51 0.18 0.79 -0.75 4.36 4.06 3ml0B1 GLN 473 HB2 -0.59 -0.02 0.11 -0.04 2.15 1.61 3ml0B1 GLN 473 HB3 -0.35 0.00 -0.05 -0.04 2.02 1.58 3ml0B1 GLN 473 HG2 -0.47 -0.00 -0.13 -0.04 2.40 1.76 3ml0B1 GLN 473 HG3 -0.27 0.13 -0.21 -0.04 2.39 2.00 3ml0B1 GLN 473 HE21 -0.38 0.18 0.10 -0.04 6.97 6.82 3ml0B1 GLN 473 HE22 0.25 -0.05 -0.01 -0.04 7.69 7.84 3ml0B1 ASN 474 H -0.12 0.36 0.18 -0.55 8.53 8.41 3ml0B1 ASN 474 HA 0.18 0.11 0.67 -0.75 4.76 4.96 3ml0B1 ASN 474 HB2 0.19 0.05 0.20 -0.04 2.88 3.27 3ml0B1 ASN 474 HB3 0.27 0.11 0.35 -0.04 2.79 3.49 3ml0B1 ASN 474 HD21 -0.03 0.02 0.10 -0.04 7.03 7.08 3ml0B1 ASN 474 HD22 0.17 0.14 0.12 -0.04 7.74 8.13 3ml0B1 ARG 475 H 0.23 0.42 -0.32 -0.55 8.46 8.24 3ml0B1 ARG 475 HA 0.10 0.13 0.74 -0.75 4.34 4.55 3ml0B1 ARG 475 HB2 0.32 0.10 -0.04 -0.04 1.90 2.25 3ml0B1 ARG 475 HB3 0.13 -0.10 0.11 -0.04 1.80 1.89 3ml0B1 ARG 475 HG2 0.02 0.03 -0.12 -0.04 1.67 1.56 3ml0B1 ARG 475 HG3 -0.08 -0.16 -0.29 -0.04 1.67 1.10 3ml0B1 ARG 475 HD2 -0.82 -0.00 -0.07 -0.04 3.22 2.29 3ml0B1 ARG 475 HD3 -0.56 0.03 -0.06 -0.04 3.22 2.59 3ml0B1 GLY 476 H 0.08 0.06 0.05 -0.55 8.43 8.07 3ml0B1 GLY 476 HA2 -0.15 0.11 0.43 -0.51 4.01 3.89 3ml0B1 GLY 476 HA3 -0.10 -0.05 -0.16 -0.51 4.01 3.20 3ml0B1 THR 477 H -0.35 0.44 0.36 -0.55 8.28 8.18 3ml0B1 THR 477 HA -0.42 0.09 0.56 -0.75 4.39 3.87 3ml0B1 THR 477 HB -0.01 0.02 0.14 -0.04 4.32 4.43 3ml0B1 THR 477 HG23 -0.13 -0.01 0.17 -0.04 1.22 1.21 3ml0B1 GLU 478 H -0.07 0.25 -0.06 -0.55 8.60 8.17 3ml0B1 GLU 478 HA 0.05 0.32 0.84 -0.75 4.29 4.74 3ml0B1 GLU 478 HB2 0.07 -0.02 -0.16 -0.04 2.09 1.94 3ml0B1 GLU 478 HB3 -0.03 -0.03 0.01 -0.04 1.99 1.90 3ml0B1 GLU 478 HG2 0.05 0.09 -0.21 -0.04 2.34 2.23 3ml0B1 GLU 478 HG3 0.10 -0.07 -0.20 -0.04 2.34 2.13 3ml0B1 ASN 479 H 0.12 0.60 0.26 -0.55 8.53 8.96 3ml0B1 ASN 479 HA -0.05 0.39 1.23 -0.75 4.76 5.58 3ml0B1 ASN 479 HB2 0.21 0.01 0.17 -0.04 2.88 3.23 3ml0B1 ASN 479 HB3 0.10 0.01 0.01 -0.04 2.79 2.87 3ml0B1 ASN 479 HD21 0.01 -0.35 0.01 -0.04 7.03 6.66 3ml0B1 ASN 479 HD22 -0.05 0.33 0.05 -0.04 7.74 8.03 3ml0B1 ASN 480 H -0.11 0.50 0.35 -0.55 8.53 8.73 3ml0B1 ASN 480 HA -0.19 0.25 1.21 -0.75 4.76 5.27 3ml0B1 ASN 480 HB2 -0.21 -0.02 -0.02 -0.04 2.88 2.59 3ml0B1 ASN 480 HB3 -0.03 -0.04 -0.04 -0.04 2.79 2.64 3ml0B1 ASN 480 HD21 0.05 0.01 0.01 -0.04 7.03 7.06 3ml0B1 ASN 480 HD22 0.05 -0.01 -0.12 -0.04 7.74 7.62 3ml0B1 ARG 481 H -0.47 0.74 0.39 -0.55 8.46 8.57 3ml0B1 ARG 481 HA -0.16 0.28 0.99 -0.75 4.34 4.70 3ml0B1 ARG 481 HB2 0.08 0.05 -0.14 -0.04 1.90 1.84 3ml0B1 ARG 481 HB3 -0.41 -0.01 0.10 -0.04 1.80 1.44 3ml0B1 ARG 481 HG2 -0.20 -0.05 -0.36 -0.04 1.67 1.02 3ml0B1 ARG 481 HG3 -0.03 0.01 -0.14 -0.04 1.67 1.47 3ml0B1 ARG 481 HD2 -0.13 -0.05 -0.15 -0.04 3.22 2.84 3ml0B1 ARG 481 HD3 -0.34 0.05 -0.11 -0.04 3.22 2.78 3ml0B1 VAL 482 H -0.17 0.61 0.26 -0.55 8.24 8.40 3ml0B1 VAL 482 HA -0.24 0.26 1.12 -0.75 4.13 4.52 3ml0B1 VAL 482 HB -0.12 -0.04 0.16 -0.04 2.12 2.09 3ml0B1 VAL 482 HG13 -0.45 -0.01 -0.18 -0.04 0.97 0.28 3ml0B1 VAL 482 HG23 0.04 0.02 -0.13 -0.04 0.95 0.83 3ml0B1 VAL 483 H -0.27 0.65 0.27 -0.55 8.24 8.33 3ml0B1 VAL 483 HA -0.11 0.33 0.92 -0.75 4.13 4.51 3ml0B1 VAL 483 HB -0.15 -0.04 0.07 -0.04 2.12 1.96 3ml0B1 VAL 483 HG13 -0.05 -0.03 -0.27 -0.04 0.97 0.59 3ml0B1 VAL 483 HG23 -0.14 0.01 -0.21 -0.04 0.95 0.58 3ml0B1 PHE 484 H 0.08 0.59 0.09 -0.55 8.34 8.56 3ml0B1 PHE 484 HA -0.03 0.24 0.90 -0.75 4.62 4.98 3ml0B1 PHE 484 HB2 -0.02 -0.09 0.29 -0.04 3.15 3.29 3ml0B1 PHE 484 HB3 -0.03 0.12 0.26 -0.04 3.06 3.37 3ml0B1 PHE 484 HD2 -0.04 0.21 -0.00 -0.04 7.28 7.41 3ml0B1 PHE 484 HE2 -0.04 0.01 -0.24 -0.04 7.38 7.06 3ml0B1 PHE 484 HZ -0.03 -0.14 -0.42 -0.04 7.32 6.69 3ml0B1 ASP 485 H 0.01 0.06 -0.26 -0.55 8.40 7.66 3ml0B1 ASP 485 HA 0.04 0.19 0.47 -0.75 4.63 4.57 3ml0B1 ASP 485 HB2 0.01 -0.15 0.17 -0.04 2.71 2.69 3ml0B1 ASP 485 HB3 -0.00 0.05 0.02 -0.04 2.70 2.73 3ml0B1 ALA 486 H 0.02 0.11 0.13 -0.55 8.40 8.11 3ml0B1 ALA 486 HA 0.02 0.23 0.56 -0.75 4.34 4.40 3ml0B1 ALA 486 HB3 0.01 0.01 0.12 -0.04 1.41 1.52 3ml0B1 LYS 487 H 0.02 -0.11 -0.33 -0.55 8.42 7.44 3ml0B1 LYS 487 HA 0.01 0.12 0.54 -0.75 4.32 4.24 3ml0B1 LYS 487 HB2 0.00 -0.02 0.06 -0.04 1.87 1.87 3ml0B1 LYS 487 HB3 0.00 -0.12 0.10 -0.04 1.79 1.73 3ml0B1 LYS 487 HG2 0.01 0.04 0.03 -0.04 1.46 1.50 3ml0B1 LYS 487 HG3 -0.00 -0.01 0.01 -0.04 1.46 1.42 3ml0B1 LYS 487 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.62 3ml0B1 LYS 487 HD3 0.01 0.03 -0.39 -0.04 1.68 1.30 3ml0B1 LYS 487 HE2 0.01 0.02 -0.03 -0.04 2.99 2.95 3ml0B1 LYS 487 HE3 -0.00 -0.00 -0.00 -0.04 2.99 2.94 3ml0B1 GLY 488 H 0.06 0.14 -0.11 -0.55 8.43 7.97 3ml0B1 GLY 488 HA2 0.02 -0.15 0.21 -0.51 4.01 3.58 3ml0B1 GLY 488 HA3 0.06 0.47 -0.13 -0.51 4.01 3.91 3ml0B1 VAL 489 H 0.00 0.18 0.08 -0.55 8.24 7.96 3ml0B1 VAL 489 HA -0.19 0.26 0.76 -0.75 4.13 4.20 3ml0B1 VAL 489 HB 0.13 0.17 -0.05 -0.04 2.12 2.33 3ml0B1 VAL 489 HG13 0.02 -0.03 0.05 -0.04 0.97 0.97 3ml0B1 VAL 489 HG23 -0.13 -0.02 -0.12 -0.04 0.95 0.64 3ml0B1 GLU 490 H -0.28 0.53 0.16 -0.55 8.60 8.46 3ml0B1 GLU 490 HA -0.08 0.11 0.88 -0.75 4.29 4.44 3ml0B1 GLU 490 HB2 -0.10 -0.08 -0.15 -0.04 2.09 1.72 3ml0B1 GLU 490 HB3 -0.15 -0.03 0.15 -0.04 1.99 1.92 3ml0B1 GLU 490 HG2 -0.10 0.05 0.04 -0.04 2.34 2.29 3ml0B1 GLU 490 HG3 -0.10 -0.05 -0.03 -0.04 2.34 2.13 3ml0B1 PHE 491 H 0.02 0.19 0.16 -0.55 8.34 8.16 3ml0B1 PHE 491 HA -0.21 0.25 1.04 -0.75 4.62 4.95 3ml0B1 PHE 491 HB2 -0.18 -0.05 0.00 -0.04 3.15 2.88 3ml0B1 PHE 491 HB3 -0.13 0.05 0.07 -0.04 3.06 3.01 3ml0B1 PHE 491 HD2 -0.16 -0.04 -0.16 -0.04 7.28 6.88 3ml0B1 PHE 491 HE2 -0.12 -0.01 -0.15 -0.04 7.38 7.07 3ml0B1 PHE 491 HZ -0.05 0.03 -0.07 -0.04 7.32 7.18 3ml0B1 CYS 492 H -0.88 0.52 0.29 -0.55 8.50 7.88 3ml0B1 CYS 492 HA -0.32 0.22 0.93 -0.75 4.58 4.65 3ml0B1 CYS 492 HB2 -0.34 -0.07 -0.28 -0.04 2.97 2.23 3ml0B1 CYS 492 HB3 -0.49 -0.01 0.08 -0.04 2.97 2.51 3ml0B1 ASP 493 H -0.24 0.40 0.24 -0.55 8.40 8.26 3ml0B1 ASP 493 HA -0.20 0.37 1.14 -0.75 4.63 5.19 3ml0B1 ASP 493 HB2 -0.00 0.01 -0.05 -0.04 2.71 2.62 3ml0B1 ASP 493 HB3 -0.28 -0.05 -0.16 -0.04 2.70 2.16 3ml0B1 ALA 494 H 0.04 0.38 0.15 -0.55 8.40 8.43 3ml0B1 ALA 494 HA 0.05 -0.00 0.62 -0.75 4.34 4.26 3ml0B1 ALA 494 HB3 0.20 0.02 0.02 -0.04 1.41 1.61 3ml0B1 MET 495 H 0.02 0.14 -0.03 -0.55 8.47 8.05 3ml0B1 MET 495 HA -0.02 0.36 0.96 -0.75 4.52 5.07 3ml0B1 MET 495 HB2 0.02 0.11 -0.03 -0.04 2.15 2.20 3ml0B1 MET 495 HB3 0.04 -0.02 -0.10 -0.04 2.03 1.90 3ml0B1 MET 495 HG2 0.01 -0.11 -0.17 -0.04 2.63 2.32 3ml0B1 MET 495 HG3 -0.03 -0.05 -0.02 -0.04 2.56 2.43 3ml0B1 MET 495 HE3 -0.10 -0.03 -0.07 -0.04 2.10 1.86 3ml0B1 PRO 496 HA -0.17 -0.07 0.33 -0.51 4.44 4.01 3ml0B1 PRO 496 HB2 -0.30 0.03 -0.04 -0.04 2.28 1.93 3ml0B1 PRO 496 HB3 -0.20 0.02 0.02 -0.04 2.02 1.82 3ml0B1 PRO 496 HG2 0.18 0.04 0.11 -0.04 2.03 2.33 3ml0B1 PRO 496 HG3 -1.24 0.06 0.03 -0.04 2.03 0.84 3ml0B1 PRO 496 HD2 -0.19 0.47 0.36 -0.04 3.68 4.28 3ml0B1 PRO 496 HD3 -0.53 0.09 -0.02 -0.04 3.65 3.15 3ml0B1 PRO 497 HA -0.35 -0.06 0.31 -0.51 4.44 3.83 3ml0B1 PRO 497 HB2 -0.57 0.18 0.19 -0.04 2.28 2.04 3ml0B1 PRO 497 HB3 -0.87 -0.02 0.11 -0.04 2.02 1.19 3ml0B1 PRO 497 HG2 -0.41 0.12 0.12 -0.04 2.03 1.82 3ml0B1 PRO 497 HG3 -0.30 0.01 0.07 -0.04 2.03 1.77 3ml0B1 PRO 497 HD2 -0.15 -0.00 0.41 -0.04 3.68 3.90 3ml0B1 PRO 497 HD3 -0.12 0.26 0.22 -0.04 3.65 3.97 3ml0B1 GLY 498 H -0.16 0.38 0.01 -0.55 8.43 8.11 3ml0B1 GLY 498 HA2 -0.07 -0.04 0.29 -0.51 4.01 3.68 3ml0B1 GLY 498 HA3 -0.09 0.00 0.22 -0.51 4.01 3.64 3ml0B1 GLN 499 H -0.03 0.02 0.18 -0.55 8.47 8.09 3ml0B1 GLN 499 HA -0.11 0.16 0.61 -0.75 4.36 4.25 3ml0B1 GLN 499 HB2 -0.11 -0.08 0.24 -0.04 2.15 2.17 3ml0B1 GLN 499 HB3 -0.12 -0.01 0.08 -0.04 2.02 1.93 3ml0B1 GLN 499 HG2 -0.19 -0.01 0.05 -0.04 2.40 2.22 3ml0B1 GLN 499 HG3 -0.21 -0.01 0.06 -0.04 2.39 2.18 3ml0B1 GLN 499 HE21 -0.85 0.07 0.03 -0.04 6.97 6.18 3ml0B1 GLN 499 HE22 -0.24 -0.08 -0.00 -0.04 7.69 7.33 3ml0B1 SER 500 H 0.06 0.17 0.20 -0.55 8.46 8.34 3ml0B1 SER 500 HA 0.13 0.10 0.54 -0.75 4.49 4.51 3ml0B1 SER 500 HB2 0.13 0.01 0.11 -0.04 3.95 4.16 3ml0B1 SER 500 HB3 0.21 -0.09 0.02 -0.04 3.93 4.02 3ml0B1 GLY 501 H 0.15 0.18 0.14 -0.55 8.43 8.36 3ml0B1 GLY 501 HA2 -0.08 0.19 0.78 -0.51 4.01 4.39 3ml0B1 GLY 501 HA3 0.07 0.10 0.39 -0.51 4.01 4.06 3ml0B1 PHE 502 H 0.42 0.01 -0.33 -0.55 8.34 7.89 3ml0B1 PHE 502 HA 0.12 0.18 0.58 -0.75 4.62 4.74 3ml0B1 PHE 502 HB2 0.10 -0.00 0.03 -0.04 3.15 3.24 3ml0B1 PHE 502 HB3 0.12 -0.10 0.03 -0.04 3.06 3.07 3ml0B1 PHE 502 HD2 0.06 -0.02 -0.15 -0.04 7.28 7.12 3ml0B1 PHE 502 HE2 0.03 -0.02 -0.09 -0.04 7.38 7.26 3ml0B1 PHE 502 HZ 0.02 -0.03 -0.05 -0.04 7.32 7.22 3ml0B1 THR 503 H -0.65 0.27 0.15 -0.55 8.28 7.51 3ml0B1 THR 503 HA -0.15 0.10 0.77 -0.75 4.39 4.35 3ml0B1 THR 503 HB -0.17 -0.01 0.05 -0.04 4.32 4.15 3ml0B1 THR 503 HG23 -0.13 0.03 -0.18 -0.04 1.22 0.90 3ml0B1 ASP 504 H -0.09 0.70 0.16 -0.55 8.40 8.63 3ml0B1 ASP 504 HA -0.14 0.07 0.42 -0.75 4.63 4.23 3ml0B1 ASP 504 HB2 0.12 0.11 0.08 -0.04 2.71 2.98 3ml0B1 ASP 504 HB3 0.01 -0.21 0.09 -0.04 2.70 2.56 3ml0B1 ARG 505 H -0.01 0.12 0.17 -0.55 8.46 8.18 3ml0B1 ARG 505 HA -0.05 0.15 0.38 -0.75 4.34 4.07 3ml0B1 ARG 505 HB2 -0.00 0.01 0.15 -0.04 1.90 2.02 3ml0B1 ARG 505 HB3 0.01 -0.06 0.08 -0.04 1.80 1.79 3ml0B1 ARG 505 HG2 -0.01 0.04 -0.04 -0.04 1.67 1.61 3ml0B1 ARG 505 HG3 -0.01 0.03 0.06 -0.04 1.67 1.71 3ml0B1 ARG 505 HD2 0.01 -0.03 -0.02 -0.04 3.22 3.14 3ml0B1 ARG 505 HD3 0.00 0.01 -0.01 -0.04 3.22 3.18 3ml0B1 ASN 506 H -0.00 -0.04 -0.22 -0.55 8.53 7.72 3ml0B1 ASN 506 HA -0.01 0.14 0.53 -0.75 4.76 4.66 3ml0B1 ASN 506 HB2 0.00 -0.12 0.06 -0.04 2.88 2.78 3ml0B1 ASN 506 HB3 -0.00 0.05 0.01 -0.04 2.79 2.81 3ml0B1 ASN 506 HD21 0.01 0.00 -0.01 -0.04 7.03 6.99 3ml0B1 ASN 506 HD22 0.00 0.07 0.02 -0.04 7.74 7.79 3ml0B1 GLY 507 H -0.03 0.02 -0.22 -0.55 8.43 7.65 3ml0B1 GLY 507 HA2 -0.05 0.11 0.20 -0.51 4.01 3.76 3ml0B1 GLY 507 HA3 -0.04 0.17 0.71 -0.51 4.01 4.34 3ml0B1 VAL 508 H -0.02 -0.06 0.02 -0.55 8.24 7.63 3ml0B1 VAL 508 HA -0.03 0.13 0.52 -0.75 4.13 3.99 3ml0B1 VAL 508 HB 0.01 0.12 0.02 -0.04 2.12 2.22 3ml0B1 VAL 508 HG13 -0.00 0.01 -0.01 -0.04 0.97 0.93 3ml0B1 VAL 508 HG23 0.02 -0.04 0.02 -0.04 0.95 0.91 3ml0B1 ARG 509 H -0.05 0.14 0.19 -0.55 8.46 8.18 3ml0B1 ARG 509 HA -0.05 0.16 0.92 -0.75 4.34 4.62 3ml0B1 ARG 509 HB2 -0.18 -0.04 0.08 -0.04 1.90 1.71 3ml0B1 ARG 509 HB3 -0.42 0.04 0.12 -0.04 1.80 1.50 3ml0B1 ARG 509 HG2 -0.36 0.04 -0.04 -0.04 1.67 1.28 3ml0B1 ARG 509 HG3 -0.22 0.06 -0.07 -0.04 1.67 1.40 3ml0B1 ARG 509 HD2 -1.67 0.01 -0.05 -0.04 3.22 1.47 3ml0B1 ARG 509 HD3 -0.47 0.03 -0.06 -0.04 3.22 2.68 3ml0B1 SER 510 H 0.19 0.43 0.16 -0.55 8.46 8.70 3ml0B1 SER 510 HA 0.13 0.11 0.41 -0.75 4.49 4.38 3ml0B1 SER 510 HB2 0.32 0.03 0.08 -0.04 3.95 4.34 3ml0B1 SER 510 HB3 0.32 0.06 -0.01 -0.04 3.93 4.26 3ml0B1 PRO 511 HA -0.05 0.13 0.56 -0.51 4.44 4.57 3ml0B1 PRO 511 HB2 -0.41 0.04 0.02 -0.04 2.28 1.89 3ml0B1 PRO 511 HB3 -0.12 0.06 0.15 -0.04 2.02 2.07 3ml0B1 PRO 511 HG2 -0.20 0.00 0.10 -0.04 2.03 1.88 3ml0B1 PRO 511 HG3 -0.08 0.08 0.09 -0.04 2.03 2.08 3ml0B1 PRO 511 HD2 0.04 0.06 0.24 -0.04 3.68 3.97 3ml0B1 PRO 511 HD3 0.00 0.20 0.17 -0.04 3.65 3.98 3ml0B1 HIS 512 H 0.04 0.11 -0.32 -0.55 8.41 7.70 3ml0B1 HIS 512 HA 0.02 0.17 0.86 -0.75 4.63 4.93 3ml0B1 HIS 512 HB2 0.03 -0.02 0.20 -0.04 3.26 3.43 3ml0B1 HIS 512 HB3 -0.01 -0.07 0.28 -0.04 3.20 3.36 3ml0B1 HIS 512 HD2 0.01 0.00 0.03 -0.04 6.97 6.96 3ml0B1 HIS 512 HE1 -0.01 0.06 -0.01 -0.04 7.75 7.75 3ml0B1 TYR 513 H 0.16 0.23 -0.41 -0.55 8.29 7.73 3ml0B1 TYR 513 HA 0.04 0.38 0.80 -0.75 4.56 5.04 3ml0B1 TYR 513 HB2 0.08 -0.02 0.03 -0.04 3.06 3.11 3ml0B1 TYR 513 HB3 0.06 -0.01 0.00 -0.04 2.98 2.99 3ml0B1 TYR 513 HD2 0.14 -0.08 -0.15 -0.04 7.15 7.03 3ml0B1 TYR 513 HE2 0.32 0.01 -0.24 -0.04 6.85 6.90 3ml0B1 GLU 514 H 0.09 0.06 0.09 -0.55 8.60 8.29 3ml0B1 GLU 514 HA -0.19 0.28 0.91 -0.75 4.29 4.53 3ml0B1 GLU 514 HB2 0.04 0.02 0.06 -0.04 2.09 2.17 3ml0B1 GLU 514 HB3 -0.05 -0.02 0.17 -0.04 1.99 2.05 3ml0B1 GLU 514 HG2 -0.09 0.05 -0.05 -0.04 2.34 2.21 3ml0B1 GLU 514 HG3 0.30 -0.05 -0.35 -0.04 2.34 2.21 3ml0B1 ASP 515 H 0.00 0.05 0.00 -0.55 8.40 7.90 3ml0B1 ASP 515 HA -0.02 0.10 0.41 -0.75 4.63 4.37 3ml0B1 ASP 515 HB2 0.03 0.03 0.14 -0.04 2.71 2.86 3ml0B1 ASP 515 HB3 0.00 0.16 0.24 -0.04 2.70 3.06 3ml0B1 GLN 516 H -0.07 0.46 -0.17 -0.55 8.47 8.14 3ml0B1 GLN 516 HA -0.02 0.15 0.79 -0.75 4.36 4.53 3ml0B1 GLN 516 HB2 -0.07 0.15 -0.39 -0.04 2.15 1.80 3ml0B1 GLN 516 HB3 -0.02 -0.05 -0.17 -0.04 2.02 1.73 3ml0B1 GLN 516 HG2 -0.01 0.03 -0.12 -0.04 2.40 2.26 3ml0B1 GLN 516 HG3 -0.01 -0.13 -0.14 -0.04 2.39 2.07 3ml0B1 GLN 516 HE21 -0.06 0.04 -0.08 -0.04 6.97 6.84 3ml0B1 GLN 516 HE22 -0.04 -0.15 -0.01 -0.04 7.69 7.46 3ml0B1 LEU 517 H -0.14 0.29 -0.16 -0.55 8.37 7.81 3ml0B1 LEU 517 HA -0.16 0.08 0.44 -0.75 4.35 3.96 3ml0B1 LEU 517 HB2 -0.41 0.02 0.21 -0.04 1.64 1.42 3ml0B1 LEU 517 HB3 -0.23 0.08 0.18 -0.04 1.64 1.63 3ml0B1 LEU 517 HG -0.20 -0.00 -0.17 -0.04 1.64 1.24 3ml0B1 LEU 517 HD13 -0.57 0.01 -0.02 -0.04 0.93 0.30 3ml0B1 LEU 517 HD23 -0.35 0.00 -0.02 -0.04 0.89 0.49 3ml0B1 LYS 518 H -0.09 0.24 -0.08 -0.55 8.42 7.94 3ml0B1 LYS 518 HA -0.13 0.12 0.46 -0.75 4.32 4.03 3ml0B1 LYS 518 HB2 -0.06 0.03 0.09 -0.04 1.87 1.89 3ml0B1 LYS 518 HB3 -0.04 0.04 -0.04 -0.04 1.79 1.71 3ml0B1 LYS 518 HG2 -0.03 0.00 -0.02 -0.04 1.46 1.38 3ml0B1 LYS 518 HG3 -0.05 -0.00 0.03 -0.04 1.46 1.39 3ml0B1 LYS 518 HD2 -0.08 0.01 0.01 -0.04 1.69 1.59 3ml0B1 LYS 518 HD3 -0.03 0.00 0.01 -0.04 1.68 1.62 3ml0B1 LYS 518 HE2 -0.02 0.01 -0.00 -0.04 2.99 2.94 3ml0B1 LYS 518 HE3 -0.02 -0.01 -0.00 -0.04 2.99 2.92 3ml0B1 LEU 519 H -0.03 0.10 -0.47 -0.55 8.37 7.42 3ml0B1 LEU 519 HA -0.01 0.07 0.41 -0.75 4.35 4.06 3ml0B1 LEU 519 HB2 -0.01 0.04 0.03 -0.04 1.64 1.66 3ml0B1 LEU 519 HB3 0.02 0.11 -0.08 -0.04 1.64 1.65 3ml0B1 LEU 519 HG 0.03 -0.03 -0.29 -0.04 1.64 1.30 3ml0B1 LEU 519 HD13 -0.01 0.01 -0.07 -0.04 0.93 0.82 3ml0B1 LEU 519 HD23 0.00 0.01 -0.21 -0.04 0.89 0.65 3ml0B1 TYR 520 H 0.06 0.29 -0.40 -0.55 8.29 7.70 3ml0B1 TYR 520 HA -0.06 0.13 0.41 -0.75 4.56 4.29 3ml0B1 TYR 520 HB2 -0.02 -0.01 -0.03 -0.04 3.06 2.96 3ml0B1 TYR 520 HB3 -0.09 0.10 0.09 -0.04 2.98 3.03 3ml0B1 TYR 520 HD2 -0.01 -0.02 -0.13 -0.04 7.15 6.95 3ml0B1 TYR 520 HE2 -0.07 -0.02 -0.09 -0.04 6.85 6.62 3ml0B1 GLU 521 H -0.16 0.22 -0.30 -0.55 8.60 7.81 3ml0B1 GLU 521 HA -0.53 0.10 0.35 -0.75 4.29 3.45 3ml0B1 GLU 521 HB2 -0.54 0.06 0.11 -0.04 2.09 1.68 3ml0B1 GLU 521 HB3 -0.26 0.04 0.05 -0.04 1.99 1.78 3ml0B1 GLU 521 HG2 -0.26 0.01 -0.04 -0.04 2.34 2.01 3ml0B1 GLU 521 HG3 -1.17 0.03 0.02 -0.04 2.34 1.18 3ml0B1 ASN 522 H -0.11 0.21 -0.39 -0.55 8.53 7.70 3ml0B1 ASN 522 HA 0.07 0.17 0.60 -0.75 4.76 4.84 3ml0B1 ASN 522 HB2 0.01 0.01 0.05 -0.04 2.88 2.91 3ml0B1 ASN 522 HB3 0.05 -0.03 0.14 -0.04 2.79 2.90 3ml0B1 ASN 522 HD21 -0.02 -0.06 -0.01 -0.04 7.03 6.89 3ml0B1 ASN 522 HD22 -0.01 -0.02 -0.00 -0.04 7.74 7.66 3ml0B1 PHE 523 H -0.31 0.37 -0.69 -0.55 8.34 7.16 3ml0B1 PHE 523 HA -0.08 0.11 0.23 -0.75 4.62 4.12 3ml0B1 PHE 523 HB2 0.00 0.09 -0.19 -0.04 3.15 3.01 3ml0B1 PHE 523 HB3 -0.04 -0.07 0.14 -0.04 3.06 3.05 3ml0B1 PHE 523 HD2 -0.17 -0.03 -0.17 -0.04 7.28 6.87 3ml0B1 PHE 523 HE2 0.02 0.04 -0.13 -0.04 7.38 7.26 3ml0B1 PHE 523 HZ -0.09 -0.05 -0.02 -0.04 7.32 7.12 3ml0B1 GLU 524 H 0.09 0.16 -0.42 -0.55 8.60 7.89 3ml0B1 GLU 524 HA 0.21 0.08 0.53 -0.75 4.29 4.36 3ml0B1 GLU 524 HB2 0.05 0.12 0.04 -0.04 2.09 2.25 3ml0B1 GLU 524 HB3 0.03 -0.13 0.07 -0.04 1.99 1.92 3ml0B1 GLU 524 HG2 0.07 -0.02 -0.03 -0.04 2.34 2.33 3ml0B1 GLU 524 HG3 0.08 0.13 -0.12 -0.04 2.34 2.39 3ml0B1 CYS 525 H -0.04 0.18 0.10 -0.55 8.50 8.20 3ml0B1 CYS 525 HA -0.00 0.16 0.65 -0.75 4.58 4.64 3ml0B1 CYS 525 HB2 -0.41 0.13 -0.42 -0.04 2.97 2.23 3ml0B1 CYS 525 HB3 -0.47 -0.09 -0.11 -0.04 2.97 2.26 3ml0B1 LYS 526 H -0.07 0.49 0.19 -0.55 8.42 8.47 3ml0B1 LYS 526 HA -0.07 0.11 0.92 -0.75 4.32 4.52 3ml0B1 LYS 526 HB2 -0.03 0.00 0.08 -0.04 1.87 1.88 3ml0B1 LYS 526 HB3 -0.03 -0.03 0.03 -0.04 1.79 1.72 3ml0B1 LYS 526 HG2 -0.03 0.33 0.17 -0.04 1.46 1.88 3ml0B1 LYS 526 HG3 -0.04 -0.04 -0.23 -0.04 1.46 1.11 3ml0B1 LYS 526 HD2 -0.02 0.00 -0.04 -0.04 1.69 1.59 3ml0B1 LYS 526 HD3 -0.01 -0.04 -0.03 -0.04 1.68 1.55 3ml0B1 LYS 526 HE2 -0.02 0.01 -0.12 -0.04 2.99 2.82 3ml0B1 LYS 526 HE3 -0.04 -0.04 -0.06 -0.04 2.99 2.81 3ml0B1 THR 527 H -0.07 0.11 0.19 -0.55 8.28 7.96 3ml0B1 THR 527 HA -0.10 0.19 0.73 -0.75 4.39 4.46 3ml0B1 THR 527 HB -0.05 0.01 -0.00 -0.04 4.32 4.24 3ml0B1 THR 527 HG23 -0.10 0.01 -0.00 -0.04 1.22 1.09 3ml0B1 MET 528 H 0.01 0.51 0.30 -0.55 8.47 8.74 3ml0B1 MET 528 HA 0.01 0.13 0.89 -0.75 4.52 4.80 3ml0B1 MET 528 HB2 0.15 -0.00 -0.13 -0.04 2.15 2.13 3ml0B1 MET 528 HB3 0.34 -0.03 -0.05 -0.04 2.03 2.25 3ml0B1 MET 528 HG2 0.01 0.13 -0.15 -0.04 2.63 2.58 3ml0B1 MET 528 HG3 0.02 -0.01 0.00 -0.04 2.56 2.53 3ml0B1 MET 528 HE3 -0.07 0.04 -0.09 -0.04 2.10 1.94 3ml0B1 ASP 529 H -0.01 0.17 0.09 -0.55 8.40 8.10 3ml0B1 ASP 529 HA -0.02 -0.03 0.42 -0.75 4.63 4.25 3ml0B1 ASP 529 HB2 -0.03 0.05 0.05 -0.04 2.71 2.74 3ml0B1 ASP 529 HB3 -0.04 -0.08 -0.17 -0.04 2.70 2.37 3ml0B1 VAL 530 H -0.03 -0.03 0.20 -0.55 8.24 7.83 3ml0B1 VAL 530 HA -0.04 0.26 0.75 -0.75 4.13 4.34 3ml0B1 VAL 530 HB -0.03 0.04 -0.03 -0.04 2.12 2.06 3ml0B1 VAL 530 HG13 -0.02 -0.02 0.11 -0.04 0.97 1.00 3ml0B1 VAL 530 HG23 -0.03 0.00 -0.16 -0.04 0.95 0.72 3ml0B1 THR 531 H -0.03 -0.04 0.15 -0.55 8.28 7.81 3ml0B1 THR 531 HA -0.05 0.29 0.57 -0.75 4.39 4.45 3ml0B1 THR 531 HB 0.04 -0.09 0.15 -0.04 4.32 4.38 3ml0B1 THR 531 HG23 0.03 0.05 0.03 -0.04 1.22 1.29 3ml0B1 HIS 532 H 0.12 0.21 0.15 -0.55 8.41 8.34 3ml0B1 HIS 532 HA -0.13 0.16 0.33 -0.75 4.63 4.23 3ml0B1 HIS 532 HB2 -0.03 -0.02 0.09 -0.04 3.26 3.26 3ml0B1 HIS 532 HB3 -0.06 0.04 0.06 -0.04 3.20 3.20 3ml0B1 HIS 532 HD2 -0.13 0.01 -0.01 -0.04 6.97 6.80 3ml0B1 HIS 532 HE1 0.09 0.06 0.03 -0.04 7.75 7.88 3ml0B1 ALA 533 H 0.04 0.01 -0.30 -0.55 8.40 7.60 3ml0B1 ALA 533 HA 0.02 0.17 0.46 -0.75 4.34 4.24 3ml0B1 ALA 533 HB3 0.01 0.01 0.05 -0.04 1.41 1.45 3ml0B1 ASP 534 H -0.01 0.10 -0.07 -0.55 8.40 7.87 3ml0B1 ASP 534 HA -0.01 0.16 0.50 -0.75 4.63 4.53 3ml0B1 ASP 534 HB2 -0.02 0.06 0.09 -0.04 2.71 2.79 3ml0B1 ASP 534 HB3 -0.01 0.04 0.05 -0.04 2.70 2.73 3ml0B1 ILE 535 H -0.05 0.23 -0.39 -0.55 8.25 7.50 3ml0B1 ILE 535 HA -0.04 0.09 0.48 -0.75 4.18 3.96 3ml0B1 ILE 535 HB -0.10 0.05 -0.12 -0.04 1.89 1.68 3ml0B1 ILE 535 HG12 -0.11 0.06 -0.10 -0.04 1.49 1.30 3ml0B1 ILE 535 HG13 -0.06 -0.01 -0.18 -0.04 1.21 0.93 3ml0B1 ILE 535 HG23 -0.15 -0.00 -0.12 -0.04 0.93 0.61 3ml0B1 ILE 535 HD13 -0.03 0.00 -0.00 -0.04 0.88 0.81 3ml0B1 ARG 536 H -0.03 0.24 -0.28 -0.55 8.46 7.84 3ml0B1 ARG 536 HA -0.02 0.12 0.51 -0.75 4.34 4.20 3ml0B1 ARG 536 HB2 -0.01 0.10 0.06 -0.04 1.90 2.01 3ml0B1 ARG 536 HB3 -0.01 -0.01 0.06 -0.04 1.80 1.80 3ml0B1 ARG 536 HG2 -0.01 -0.01 -0.03 -0.04 1.67 1.57 3ml0B1 ARG 536 HG3 -0.01 0.10 0.03 -0.04 1.67 1.75 3ml0B1 ARG 536 HD2 0.00 0.01 0.03 -0.04 3.22 3.22 3ml0B1 ARG 536 HD3 -0.00 -0.03 0.01 -0.04 3.22 3.16 3ml0B1 ARG 537 H -0.01 0.04 -0.41 -0.55 8.46 7.53 3ml0B1 ARG 537 HA -0.01 0.15 0.68 -0.75 4.34 4.40 3ml0B1 ARG 537 HB2 -0.01 -0.01 0.12 -0.04 1.90 1.95 3ml0B1 ARG 537 HB3 -0.01 0.00 -0.00 -0.04 1.80 1.75 3ml0B1 ARG 537 HG2 -0.01 0.02 -0.01 -0.04 1.67 1.63 3ml0B1 ARG 537 HG3 -0.01 0.12 0.03 -0.04 1.67 1.77 3ml0B1 ARG 537 HD2 -0.01 0.01 -0.01 -0.04 3.22 3.17 3ml0B1 ARG 537 HD3 -0.00 -0.02 -0.02 -0.04 3.22 3.14 3ml0B1 ASN 538 H -0.02 0.36 -0.13 -0.55 8.53 8.19 3ml0B1 ASN 538 HA -0.01 0.17 0.67 -0.75 4.76 4.83 3ml0B1 ASN 538 HB2 -0.02 0.05 0.12 -0.04 2.88 2.99 3ml0B1 ASN 538 HB3 -0.02 -0.04 0.18 -0.04 2.79 2.87 3ml0B1 ASN 538 HD21 -0.02 -0.06 -0.01 -0.04 7.03 6.90 3ml0B1 ASN 538 HD22 -0.02 -0.03 -0.01 -0.04 7.74 7.64 3ml0B1 ALA 539 H -0.01 0.11 -0.73 -0.55 8.40 7.22 3ml0B1 ALA 539 HA -0.02 0.02 0.56 -0.75 4.34 4.15 3ml0B1 ALA 539 HB3 -0.01 0.07 -0.02 -0.04 1.41 1.40 3ml0B1 GLN 540 H -0.01 0.05 0.20 -0.55 8.47 8.16 3ml0B1 GLN 540 HA 0.01 0.21 0.82 -0.75 4.36 4.64 3ml0B1 GLN 540 HB2 0.01 0.05 0.06 -0.04 2.15 2.24 3ml0B1 GLN 540 HB3 0.01 -0.04 0.13 -0.04 2.02 2.07 3ml0B1 GLN 540 HG2 0.03 -0.02 -0.08 -0.04 2.40 2.30 3ml0B1 GLN 540 HG3 0.03 0.03 0.05 -0.04 2.39 2.46 3ml0B1 GLN 540 HE21 0.21 -0.04 0.01 -0.04 6.97 7.11 3ml0B1 GLN 540 HE22 0.07 0.05 0.01 -0.04 7.69 7.78 3ml0B1 SER 541 H -0.00 0.14 0.17 -0.55 8.46 8.22 3ml0B1 SER 541 HA 0.00 0.16 0.72 -0.75 4.49 4.62 3ml0B1 SER 541 HB2 0.00 0.03 -0.01 -0.04 3.95 3.93 3ml0B1 SER 541 HB3 0.01 0.07 -0.13 -0.04 3.93 3.83 3ml0B1 SER 542 H -0.00 0.24 0.14 -0.55 8.46 8.29 3ml0B1 SER 542 HA -0.00 0.17 0.91 -0.75 4.49 4.82 3ml0B1 SER 542 HB2 -0.00 0.04 -0.12 -0.04 3.95 3.83 3ml0B1 SER 542 HB3 0.00 -0.01 0.04 -0.04 3.93 3.92 3ml0B1 THR 543 H 0.00 0.28 0.12 -0.55 8.28 8.14 3ml0B1 THR 543 HA 0.00 0.14 0.83 -0.75 4.39 4.61 3ml0B1 THR 543 HB 0.00 0.00 0.03 -0.04 4.32 4.31 3ml0B1 THR 543 HG23 -0.00 0.02 -0.09 -0.04 1.22 1.11 3ml0B1 MET 544 H 0.00 0.18 0.12 -0.55 8.47 8.22 3ml0B1 MET 544 HA 0.01 0.15 0.90 -0.75 4.52 4.82 3ml0B1 MET 544 HB2 0.01 -0.03 0.01 -0.04 2.15 2.10 3ml0B1 MET 544 HB3 0.00 -0.01 0.08 -0.04 2.03 2.06 3ml0B1 MET 544 HG2 0.01 0.17 -0.06 -0.04 2.63 2.71 3ml0B1 MET 544 HG3 0.01 -0.00 0.05 -0.04 2.56 2.57 3ml0B1 MET 544 HE3 0.00 0.00 -0.10 -0.04 2.10 1.96 3ml0B1 LEU 545 H 0.01 0.18 0.18 -0.55 8.37 8.19 3ml0B1 LEU 545 HA 0.00 0.17 0.84 -0.75 4.35 4.60 3ml0B1 LEU 545 HB2 0.01 0.00 -0.03 -0.04 1.64 1.57 3ml0B1 LEU 545 HB3 0.00 0.01 0.04 -0.04 1.64 1.66 3ml0B1 LEU 545 HG 0.01 0.02 -0.06 -0.04 1.64 1.57 3ml0B1 LEU 545 HD13 0.00 0.01 -0.04 -0.04 0.93 0.86 3ml0B1 LEU 545 HD23 0.00 0.01 -0.21 -0.04 0.89 0.66 3ml0B1 LEU 546 H 0.00 0.21 0.14 -0.55 8.37 8.18 3ml0B1 LEU 546 HA 0.01 0.17 0.97 -0.75 4.35 4.75 3ml0B1 LEU 546 HB2 0.00 -0.02 0.10 -0.04 1.64 1.68 3ml0B1 LEU 546 HB3 0.00 0.04 -0.04 -0.04 1.64 1.61 3ml0B1 LEU 546 HG 0.01 0.08 -0.16 -0.04 1.64 1.53 3ml0B1 LEU 546 HD13 0.00 -0.02 -0.17 -0.04 0.93 0.70 3ml0B1 LEU 546 HD23 0.00 -0.00 -0.04 -0.04 0.89 0.81 3ml0B1 ILE 547 H 0.01 0.23 0.16 -0.55 8.25 8.10 3ml0B1 ILE 547 HA 0.00 0.18 0.97 -0.75 4.18 4.58 3ml0B1 ILE 547 HB 0.01 0.00 -0.00 -0.04 1.89 1.85 3ml0B1 ILE 547 HG12 0.01 -0.00 -0.00 -0.04 1.49 1.45 3ml0B1 ILE 547 HG13 0.01 0.01 0.05 -0.04 1.21 1.24 3ml0B1 ILE 547 HG23 0.00 -0.00 -0.18 -0.04 0.93 0.71 3ml0B1 ILE 547 HD13 0.01 0.01 -0.04 -0.04 0.88 0.82 3ml0B1 GLN 548 H 0.00 0.14 0.01 -0.55 8.47 8.08 3ml0B1 GLN 548 HA 0.00 0.19 0.65 -0.75 4.36 4.45 3ml0B1 GLN 548 HB2 0.00 0.00 0.14 -0.04 2.15 2.26 3ml0B1 GLN 548 HB3 0.00 0.06 0.05 -0.04 2.02 2.09 3ml0B1 GLN 548 HG2 0.00 0.00 -0.06 -0.04 2.40 2.31 3ml0B1 GLN 548 HG3 0.00 -0.06 -0.31 -0.04 2.39 1.98 3ml0B1 GLN 548 HE21 0.00 -0.01 0.04 -0.04 6.97 6.96 3ml0B1 GLN 548 HE22 0.00 0.01 0.07 -0.04 7.69 7.73 3ml0B1 PRO 549 HA 0.00 0.12 0.63 -0.51 4.44 4.68 3ml0B1 PRO 549 HB2 0.00 0.06 -0.08 -0.04 2.28 2.23 3ml0B1 PRO 549 HB3 0.00 0.02 0.03 -0.04 2.02 2.03 3ml0B1 PRO 549 HG2 0.01 0.05 -0.07 -0.04 2.03 1.97 3ml0B1 PRO 549 HG3 0.01 0.04 -0.03 -0.04 2.03 2.00 3ml0B1 PRO 549 HD2 0.01 0.14 0.05 -0.04 3.68 3.83 3ml0B1 PRO 549 HD3 0.01 0.02 -0.18 -0.04 3.65 3.46 3ml0B1 GLN 550 H 0.00 0.15 0.11 -0.55 8.47 8.19 3ml0B1 GLN 550 HA 0.00 0.24 0.94 -0.75 4.36 4.79 3ml0B1 GLN 550 HB2 0.00 -0.01 0.02 -0.04 2.15 2.12 3ml0B1 GLN 550 HB3 0.00 0.04 0.01 -0.04 2.02 2.03 3ml0B1 GLN 550 HG2 0.00 0.00 0.19 -0.04 2.40 2.56 3ml0B1 GLN 550 HG3 0.00 0.01 0.05 -0.04 2.39 2.40 3ml0B1 GLN 550 HE21 0.00 0.01 0.04 -0.04 6.97 6.98 3ml0B1 GLN 550 HE22 0.00 0.00 0.05 -0.04 7.69 7.70 3ml0B1 PRO 551 HA 0.00 0.14 0.35 -0.51 4.44 4.42 3ml0B1 PRO 551 HB2 0.00 0.02 0.06 -0.04 2.28 2.31 3ml0B1 PRO 551 HB3 0.01 0.03 0.03 -0.04 2.02 2.05 3ml0B1 PRO 551 HG2 0.01 0.03 0.03 -0.04 2.03 2.05 3ml0B1 PRO 551 HG3 0.01 0.04 -0.06 -0.04 2.03 1.97 3ml0B1 PRO 551 HD2 0.00 0.08 0.15 -0.04 3.68 3.87 3ml0B1 PRO 551 HD3 0.00 0.41 0.09 -0.04 3.65 4.11