============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 86 rings ring int. center anis. iso. PHE 3 1.000 -3.473 41.635 70.488 -99.200 -91.000 HIS 4 0.900 -10.024 42.405 66.825 -99.200 -91.000 TYR 6 0.840 -10.200 50.662 76.803 -99.200 -91.000 TRP 13 1.040 3.732 63.853 88.386 -99.200 -91.000 TRP6 13 1.020 4.071 63.349 86.096 -99.200 -91.000 PHE 23 1.000 -9.863 65.479 90.825 -99.200 -91.000 TYR 32 0.840 -19.083 64.447 82.254 -99.200 -91.000 TYR 41 0.840 -10.322 47.445 82.061 -99.200 -91.000 TRP 51 1.040 -16.838 24.016 59.957 -99.200 -91.000 TRP6 51 1.020 -18.984 24.709 59.245 -99.200 -91.000 PHE 58 1.000 -20.148 25.965 64.492 -99.200 -91.000 TYR 59 0.840 -14.575 35.254 65.830 -99.200 -91.000 PHE 60 1.000 -12.385 30.058 71.797 -99.200 -91.000 TYR 66 0.840 -4.141 40.664 82.220 -99.200 -91.000 TRP 74 1.040 5.908 41.650 89.971 -99.200 -91.000 TRP6 74 1.020 6.736 39.975 88.512 -99.200 -91.000 PHE 81 1.000 -11.524 32.822 80.319 -99.200 -91.000 TRP 94 1.040 -36.127 27.473 62.122 -99.200 -91.000 TRP6 94 1.020 -36.272 25.222 62.829 -99.200 -91.000 TRP 101 1.040 -25.477 34.473 71.846 -99.200 -91.000 TRP6 101 1.020 -24.971 34.969 74.070 -99.200 -91.000 PHE 106 1.000 -16.874 42.273 77.958 -99.200 -91.000 TYR 107 0.840 -26.919 39.654 73.557 -99.200 -91.000 HIS 110 0.900 -27.660 49.452 73.301 -99.200 -91.000 HIS 113 0.900 -14.903 57.172 74.845 -99.200 -91.000 PHE 117 1.000 -24.491 55.343 83.311 -99.200 -91.000 TYR 118 0.840 -20.045 49.605 79.016 -99.200 -91.000 TYR 119 0.840 -27.060 53.660 77.139 -99.200 -91.000 TRP 120 1.040 -30.243 47.094 77.362 -99.200 -91.000 TRP6 120 1.020 -31.321 47.383 75.256 -99.200 -91.000 PHE 136 1.000 -41.580 44.106 62.800 -99.200 -91.000 PHE 155 1.000 -31.251 28.785 109.345 -99.200 -91.000 TYR 161 0.840 -25.828 40.442 111.716 -99.200 -91.000 TYR 163 0.840 -32.156 35.452 105.286 -99.200 -91.000 PHE 172 1.000 -35.123 34.160 82.121 -99.200 -91.000 TYR 193 0.840 -39.222 38.398 85.326 -99.200 -91.000 TYR 202 0.840 -30.263 27.155 100.172 -99.200 -91.000 TRP 213 1.040 -41.030 43.355 84.826 -99.200 -91.000 TRP6 213 1.020 -41.306 42.125 82.856 -99.200 -91.000 PHE 215 1.000 -40.847 47.149 81.101 -99.200 -91.000 HIS 219 0.900 -34.582 58.325 66.873 -99.200 -91.000 PHE 227 1.000 -23.520 58.130 67.945 -99.200 -91.000 PHE 230 1.000 -34.885 61.029 74.175 -99.200 -91.000 TYR 234 0.840 -40.590 52.539 85.273 -99.200 -91.000 PHE 254 1.000 -23.446 39.164 102.894 -99.200 -91.000 PHE 259 1.000 -20.839 41.802 111.734 -99.200 -91.000 TYR 261 0.840 -24.773 46.958 104.075 -99.200 -91.000 HIS 268 0.900 -39.764 55.091 90.080 -99.200 -91.000 HIS 275 0.900 -25.090 58.097 73.992 -99.200 -91.000 TRP 284 1.040 -14.164 73.418 65.358 -99.200 -91.000 TRP6 284 1.020 -13.561 73.826 67.587 -99.200 -91.000 TYR 288 0.840 -24.333 65.519 71.637 -99.200 -91.000 TYR 292 0.840 -34.151 63.400 86.269 -99.200 -91.000 TRP 297 1.040 -34.150 51.807 95.476 -99.200 -91.000 TRP6 297 1.020 -31.823 51.977 95.576 -99.200 -91.000 TRP 305 1.040 -25.527 61.464 88.177 -99.200 -91.000 TRP6 305 1.020 -24.957 59.462 87.075 -99.200 -91.000 TRP 306 1.040 -30.798 66.826 87.266 -99.200 -91.000 TRP6 306 1.020 -32.069 67.294 85.324 -99.200 -91.000 TYR 314 0.840 -9.098 73.750 65.650 -99.200 -91.000 TRP 316 1.040 -4.398 72.179 66.971 -99.200 -91.000 TRP6 316 1.020 -4.583 74.504 66.846 -99.200 -91.000 TYR 328 0.840 -23.421 70.757 87.465 -99.200 -91.000 TYR 343 0.840 -16.352 74.193 88.127 -99.200 -91.000 TRP 351 1.040 1.084 64.413 68.750 -99.200 -91.000 TRP6 351 1.020 1.271 65.434 70.860 -99.200 -91.000 TRP 358 1.040 -16.520 58.444 67.605 -99.200 -91.000 TRP6 358 1.020 -17.169 57.431 69.613 -99.200 -91.000 PHE 366 1.000 -4.105 64.140 82.049 -99.200 -91.000 TYR 369 0.840 -10.569 74.039 89.114 -99.200 -91.000 TRP 372 1.040 -14.696 68.183 96.022 -99.200 -91.000 TRP6 372 1.020 -12.650 68.060 94.852 -99.200 -91.000 TRP 376 1.040 -25.861 63.838 99.175 -99.200 -91.000 TRP6 376 1.020 -25.701 61.516 98.708 -99.200 -91.000 TYR 378 0.840 -24.405 56.763 99.484 -99.200 -91.000 TYR 380 0.840 -20.821 52.754 102.616 -99.200 -91.000 PHE 390 1.000 -21.598 49.804 106.874 -99.200 -91.000 PHE 398 1.000 -25.527 61.090 111.178 -99.200 -91.000 PHE 403 1.000 -20.683 60.857 107.938 -99.200 -91.000 TRP 411 1.040 -3.312 72.218 90.029 -99.200 -91.000 TRP6 411 1.020 -1.589 71.935 88.442 -99.200 -91.000 PHE 413 1.000 0.958 68.229 86.566 -99.200 -91.000 TRP 420 1.040 -11.645 52.099 70.079 -99.200 -91.000 TRP6 420 1.020 -12.245 53.812 71.581 -99.200 -91.000 TRP 421 1.040 -5.900 45.409 69.893 -99.200 -91.000 TRP6 421 1.020 -5.884 45.946 72.186 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mpqB1 VAL 1 HA 0.07 0.01 0.26 -0.75 4.13 3.72 1mpqB1 VAL 1 HB 0.04 -0.03 0.04 -0.04 2.12 2.13 1mpqB1 VAL 1 HG13 0.02 -0.02 -0.06 -0.04 0.97 0.87 1mpqB1 VAL 1 HG23 0.07 0.02 -0.04 -0.04 0.95 0.96 1mpqB1 ASP 2 H 0.09 0.73 0.32 -0.55 8.40 9.00 1mpqB1 ASP 2 HA 0.05 0.15 0.88 -0.75 4.63 4.95 1mpqB1 ASP 2 HB2 0.20 -0.07 -0.01 -0.04 2.71 2.78 1mpqB1 ASP 2 HB3 0.15 -0.03 -0.08 -0.04 2.70 2.70 1mpqB1 PHE 3 H 0.00 0.21 0.10 -0.55 8.34 8.10 1mpqB1 PHE 3 HA 0.02 0.39 1.14 -0.75 4.62 5.41 1mpqB1 PHE 3 HB2 0.06 0.03 -0.07 -0.04 3.15 3.13 1mpqB1 PHE 3 HB3 0.07 -0.04 0.16 -0.04 3.06 3.21 1mpqB1 PHE 3 HD2 0.15 0.11 0.05 -0.04 7.28 7.55 1mpqB1 PHE 3 HE2 0.02 -0.03 -0.06 -0.04 7.38 7.27 1mpqB1 PHE 3 HZ 0.01 -0.03 -0.08 -0.04 7.32 7.18 1mpqB1 HIS 4 H -0.07 0.46 0.19 -0.55 8.41 8.45 1mpqB1 HIS 4 HA -1.07 0.11 0.90 -0.75 4.63 3.81 1mpqB1 HIS 4 HB2 -0.31 -0.07 -0.05 -0.04 3.26 2.79 1mpqB1 HIS 4 HB3 -0.51 0.16 0.15 -0.04 3.20 2.96 1mpqB1 HIS 4 HD2 -0.01 -0.03 -0.26 -0.04 6.97 6.62 1mpqB1 HIS 4 HE1 0.03 0.00 -0.03 -0.04 7.75 7.71 1mpqB1 GLY 5 H -1.43 0.34 0.24 -0.55 8.43 7.04 1mpqB1 GLY 5 HA2 -0.62 -0.02 0.32 -0.51 4.01 3.18 1mpqB1 GLY 5 HA3 -1.60 0.29 0.70 -0.51 4.01 2.90 1mpqB1 TYR 6 H -0.16 0.52 0.43 -0.55 8.29 8.52 1mpqB1 TYR 6 HA 0.30 0.26 0.84 -0.75 4.56 5.21 1mpqB1 TYR 6 HB2 0.10 0.05 -0.01 -0.04 3.06 3.16 1mpqB1 TYR 6 HB3 0.09 -0.11 0.01 -0.04 2.98 2.93 1mpqB1 TYR 6 HD2 0.40 -0.07 -0.23 -0.04 7.15 7.22 1mpqB1 TYR 6 HE2 0.57 -0.03 -0.19 -0.04 6.85 7.16 1mpqB1 ALA 7 H -0.79 0.57 0.39 -0.55 8.40 8.03 1mpqB1 ALA 7 HA -0.00 0.35 0.75 -0.75 4.34 4.68 1mpqB1 ALA 7 HB3 0.08 0.01 0.02 -0.04 1.41 1.49 1mpqB1 ARG 8 H 0.06 0.63 0.41 -0.55 8.46 9.01 1mpqB1 ARG 8 HA 0.00 0.17 0.50 -0.75 4.34 4.27 1mpqB1 ARG 8 HB2 0.13 0.06 0.22 -0.04 1.90 2.27 1mpqB1 ARG 8 HB3 0.19 -0.01 0.19 -0.04 1.80 2.12 1mpqB1 ARG 8 HG2 0.44 -0.04 0.01 -0.04 1.67 2.05 1mpqB1 ARG 8 HG3 0.20 0.05 0.06 -0.04 1.67 1.94 1mpqB1 ARG 8 HD2 0.14 0.03 -0.08 -0.04 3.22 3.26 1mpqB1 ARG 8 HD3 0.29 -0.02 -0.07 -0.04 3.22 3.38 1mpqB1 SER 9 H 0.04 0.56 0.37 -0.55 8.46 8.88 1mpqB1 SER 9 HA 0.04 0.12 0.38 -0.75 4.49 4.27 1mpqB1 SER 9 HB2 0.01 0.08 0.20 -0.04 3.95 4.19 1mpqB1 SER 9 HB3 -0.00 -0.05 0.02 -0.04 3.93 3.85 1mpqB1 GLY 10 H 0.00 0.34 0.20 -0.55 8.43 8.43 1mpqB1 GLY 10 HA2 0.03 0.01 0.48 -0.51 4.01 4.02 1mpqB1 GLY 10 HA3 0.06 0.11 0.63 -0.51 4.01 4.31 1mpqB1 ILE 11 H 0.03 0.60 0.45 -0.55 8.25 8.77 1mpqB1 ILE 11 HA -0.23 0.19 0.81 -0.75 4.18 4.20 1mpqB1 ILE 11 HB -0.13 0.01 0.04 -0.04 1.89 1.77 1mpqB1 ILE 11 HG12 -1.26 -0.02 -0.00 -0.04 1.49 0.16 1mpqB1 ILE 11 HG13 -0.71 -0.03 0.26 -0.04 1.21 0.69 1mpqB1 ILE 11 HG23 0.03 -0.01 0.07 -0.04 0.93 0.97 1mpqB1 ILE 11 HD13 -0.18 -0.00 0.04 -0.04 0.88 0.70 1mpqB1 GLY 12 H -0.65 0.29 0.30 -0.55 8.43 7.81 1mpqB1 GLY 12 HA2 -0.14 0.16 0.82 -0.51 4.01 4.35 1mpqB1 GLY 12 HA3 -0.11 0.01 0.35 -0.51 4.01 3.75 1mpqB1 TRP 13 H -0.16 0.57 0.45 -0.55 7.97 8.28 1mpqB1 TRP 13 HA -0.28 0.17 0.98 -0.75 4.62 4.73 1mpqB1 TRP 13 HB2 -1.56 -0.00 0.04 -0.04 3.23 1.67 1mpqB1 TRP 13 HB3 -0.60 0.10 -0.08 -0.04 3.23 2.61 1mpqB1 TRP 13 HD1 -0.12 0.02 -0.04 -0.04 7.22 7.04 1mpqB1 TRP 13 HE1 -0.02 -0.03 -0.03 -0.04 10.20 10.09 1mpqB1 TRP 13 HE3 -0.26 0.22 0.01 -0.04 7.59 7.52 1mpqB1 TRP 13 HZ2 0.02 -0.00 -0.03 -0.04 7.44 7.39 1mpqB1 TRP 13 HZ3 0.05 -0.04 -0.04 -0.04 7.13 7.06 1mpqB1 TRP 13 HH2 0.03 -0.00 -0.03 -0.04 7.19 7.14 1mpqB1 THR 14 H -0.09 0.84 0.03 -0.55 8.28 8.52 1mpqB1 THR 14 HA -0.17 0.06 0.98 -0.75 4.39 4.51 1mpqB1 THR 14 HB -0.05 0.28 -0.03 -0.04 4.32 4.48 1mpqB1 THR 14 HG23 0.02 -0.08 0.00 -0.04 1.22 1.13 1mpqB1 GLY 15 H -0.60 0.94 0.53 -0.55 8.43 8.76 1mpqB1 GLY 15 HA2 -0.83 0.03 0.34 -0.51 4.01 3.04 1mpqB1 GLY 15 HA3 -1.52 -0.01 0.45 -0.51 4.01 2.42 1mpqB1 SER 16 H -0.08 0.04 0.01 -0.55 8.46 7.88 1mpqB1 SER 16 HA 0.09 0.03 0.45 -0.75 4.49 4.31 1mpqB1 SER 16 HB2 0.08 -0.00 0.12 -0.04 3.95 4.10 1mpqB1 SER 16 HB3 0.08 -0.07 0.16 -0.04 3.93 4.06 1mpqB1 GLY 17 H -0.03 0.25 -0.49 -0.55 8.43 7.61 1mpqB1 GLY 17 HA2 0.03 -0.02 0.31 -0.51 4.01 3.82 1mpqB1 GLY 17 HA3 0.03 0.12 0.86 -0.51 4.01 4.51 1mpqB1 GLY 18 H 0.05 0.07 0.16 -0.55 8.43 8.17 1mpqB1 GLY 18 HA2 0.03 -0.02 0.39 -0.51 4.01 3.90 1mpqB1 GLY 18 HA3 0.00 0.12 0.51 -0.51 4.01 4.13 1mpqB1 GLU 19 H -0.06 0.06 0.20 -0.55 8.60 8.26 1mpqB1 GLU 19 HA -0.24 0.13 0.58 -0.75 4.29 4.01 1mpqB1 GLU 19 HB2 -0.14 0.15 -0.02 -0.04 2.09 2.04 1mpqB1 GLU 19 HB3 -0.14 0.00 0.19 -0.04 1.99 2.00 1mpqB1 GLU 19 HG2 -0.06 -0.09 0.17 -0.04 2.34 2.32 1mpqB1 GLU 19 HG3 -0.07 0.01 -0.01 -0.04 2.34 2.23 1mpqB1 GLN 20 H -0.25 0.20 -0.04 -0.55 8.47 7.84 1mpqB1 GLN 20 HA -0.12 0.01 -0.01 -0.75 4.36 3.49 1mpqB1 GLN 20 HB2 -0.06 -0.02 -0.12 -0.04 2.15 1.91 1mpqB1 GLN 20 HB3 -0.17 -0.05 -0.21 -0.04 2.02 1.55 1mpqB1 GLN 20 HG2 -0.09 -0.00 -0.39 -0.04 2.40 1.87 1mpqB1 GLN 20 HG3 -0.10 0.13 -0.74 -0.04 2.39 1.65 1mpqB1 GLN 20 HE21 0.08 -0.03 -0.36 -0.04 6.97 6.63 1mpqB1 GLN 20 HE22 0.01 0.18 -0.24 -0.04 7.69 7.61 1mpqB1 GLN 21 H -0.11 0.12 0.09 -0.55 8.47 8.02 1mpqB1 GLN 21 HA -0.19 0.18 0.76 -0.75 4.36 4.35 1mpqB1 GLN 21 HB2 -0.07 -0.05 -0.01 -0.04 2.15 1.97 1mpqB1 GLN 21 HB3 -0.30 0.02 -0.21 -0.04 2.02 1.49 1mpqB1 GLN 21 HG2 -0.10 -0.02 -0.04 -0.04 2.40 2.20 1mpqB1 GLN 21 HG3 -0.08 0.14 -0.26 -0.04 2.39 2.15 1mpqB1 GLN 21 HE21 0.04 -0.01 -0.03 -0.04 6.97 6.92 1mpqB1 GLN 21 HE22 -0.01 0.11 -0.06 -0.04 7.69 7.69 1mpqB1 CYS 22 H -0.36 0.20 0.06 -0.55 8.50 7.85 1mpqB1 CYS 22 HA -0.70 0.22 0.80 -0.75 4.58 4.15 1mpqB1 CYS 22 HB2 -0.22 -0.02 -0.12 -0.04 2.97 2.58 1mpqB1 CYS 22 HB3 -0.20 0.10 -0.27 -0.04 2.97 2.56 1mpqB1 PHE 23 H -0.26 0.23 0.02 -0.55 8.34 7.77 1mpqB1 PHE 23 HA -0.23 0.21 0.94 -0.75 4.62 4.78 1mpqB1 PHE 23 HB2 -0.00 0.00 0.04 -0.04 3.15 3.15 1mpqB1 PHE 23 HB3 -0.20 -0.01 -0.19 -0.04 3.06 2.61 1mpqB1 PHE 23 HD2 -0.16 0.04 -0.20 -0.04 7.28 6.92 1mpqB1 PHE 23 HE2 0.13 0.01 -0.20 -0.04 7.38 7.28 1mpqB1 PHE 23 HZ 0.12 -0.05 -0.25 -0.04 7.32 7.09 1mpqB1 GLN 24 H -0.14 0.26 0.07 -0.55 8.47 8.11 1mpqB1 GLN 24 HA -0.02 0.15 0.87 -0.75 4.36 4.61 1mpqB1 GLN 24 HB2 -0.08 0.00 -0.28 -0.04 2.15 1.75 1mpqB1 GLN 24 HB3 -0.12 -0.03 -0.07 -0.04 2.02 1.76 1mpqB1 GLN 24 HG2 -0.15 0.08 -0.40 -0.04 2.40 1.89 1mpqB1 GLN 24 HG3 -0.08 0.21 -0.15 -0.04 2.39 2.33 1mpqB1 GLN 24 HE21 -0.12 -0.01 -0.35 -0.04 6.97 6.45 1mpqB1 GLN 24 HE22 -0.20 0.27 -0.30 -0.04 7.69 7.42 1mpqB1 THR 25 H -0.04 0.16 0.04 -0.55 8.28 7.89 1mpqB1 THR 25 HA -0.17 0.02 0.40 -0.75 4.39 3.89 1mpqB1 THR 25 HB -0.05 0.00 0.04 -0.04 4.32 4.28 1mpqB1 THR 25 HG23 -0.14 -0.04 -0.39 -0.04 1.22 0.61 1mpqB1 THR 26 H -0.27 0.05 0.17 -0.55 8.28 7.68 1mpqB1 THR 26 HA -0.21 0.09 0.36 -0.75 4.39 3.87 1mpqB1 THR 26 HB -0.60 -0.01 0.19 -0.04 4.32 3.85 1mpqB1 THR 26 HG23 -0.24 0.01 -0.03 -0.04 1.22 0.92 1mpqB1 GLY 27 H -0.14 0.21 0.12 -0.55 8.43 8.06 1mpqB1 GLY 27 HA2 0.11 0.02 0.25 -0.51 4.01 3.88 1mpqB1 GLY 27 HA3 -0.08 0.12 0.66 -0.51 4.01 4.21 1mpqB1 ALA 28 H -0.38 0.54 -0.35 -0.55 8.40 7.66 1mpqB1 ALA 28 HA -1.96 0.06 0.55 -0.75 4.34 2.23 1mpqB1 ALA 28 HB3 -0.40 0.01 0.03 -0.04 1.41 1.01 1mpqB1 GLN 29 H -2.48 0.11 0.04 -0.55 8.47 5.59 1mpqB1 GLN 29 HA -0.28 0.21 0.73 -0.75 4.36 4.26 1mpqB1 GLN 29 HB2 0.01 -0.04 -0.01 -0.04 2.15 2.06 1mpqB1 GLN 29 HB3 0.08 0.04 0.11 -0.04 2.02 2.20 1mpqB1 GLN 29 HG2 -0.25 0.05 -0.18 -0.04 2.40 1.98 1mpqB1 GLN 29 HG3 -0.52 -0.05 -0.04 -0.04 2.39 1.73 1mpqB1 GLN 29 HE21 0.08 0.14 -0.07 -0.04 6.97 7.08 1mpqB1 GLN 29 HE22 -0.02 -0.03 -0.07 -0.04 7.69 7.53 1mpqB1 SER 30 H -0.24 0.12 -0.37 -0.55 8.46 7.43 1mpqB1 SER 30 HA 0.03 0.19 0.47 -0.75 4.49 4.43 1mpqB1 SER 30 HB2 0.07 0.29 -0.03 -0.04 3.95 4.23 1mpqB1 SER 30 HB3 0.17 -0.02 -0.55 -0.04 3.93 3.49 1mpqB1 LYS 31 H -0.02 0.45 0.09 -0.55 8.42 8.39 1mpqB1 LYS 31 HA 0.05 0.05 0.53 -0.75 4.32 4.20 1mpqB1 LYS 31 HB2 0.05 0.14 -0.09 -0.04 1.87 1.93 1mpqB1 LYS 31 HB3 -0.00 -0.04 -0.15 -0.04 1.79 1.56 1mpqB1 LYS 31 HG2 -0.03 -0.06 -0.25 -0.04 1.46 1.08 1mpqB1 LYS 31 HG3 -0.02 0.02 -0.24 -0.04 1.46 1.18 1mpqB1 LYS 31 HD2 -0.04 0.10 -0.22 -0.04 1.69 1.49 1mpqB1 LYS 31 HD3 -0.07 -0.09 -0.30 -0.04 1.68 1.17 1mpqB1 LYS 31 HE2 -0.07 -0.09 -0.06 -0.04 2.99 2.73 1mpqB1 LYS 31 HE3 -0.05 -0.07 -0.14 -0.04 2.99 2.68 1mpqB1 TYR 32 H 0.27 0.14 -0.01 -0.55 8.29 8.14 1mpqB1 TYR 32 HA 0.07 0.10 0.58 -0.75 4.56 4.55 1mpqB1 TYR 32 HB2 0.12 0.01 0.06 -0.04 3.06 3.21 1mpqB1 TYR 32 HB3 0.10 -0.01 -0.10 -0.04 2.98 2.93 1mpqB1 TYR 32 HD2 0.11 0.01 -0.16 -0.04 7.15 7.06 1mpqB1 TYR 32 HE2 0.10 0.01 -0.18 -0.04 6.85 6.73 1mpqB1 ARG 33 H 0.02 0.77 0.20 -0.55 8.46 8.89 1mpqB1 ARG 33 HA 0.03 0.17 0.20 -0.75 4.34 3.99 1mpqB1 ARG 33 HB2 0.01 -0.11 -0.20 -0.04 1.90 1.56 1mpqB1 ARG 33 HB3 -0.02 0.07 -0.14 -0.04 1.80 1.67 1mpqB1 ARG 33 HG2 -0.01 0.30 0.18 -0.04 1.67 2.09 1mpqB1 ARG 33 HG3 0.01 -0.12 -0.18 -0.04 1.67 1.33 1mpqB1 ARG 33 HD2 -0.15 0.02 -0.23 -0.04 3.22 2.81 1mpqB1 ARG 33 HD3 -0.46 -0.02 -0.11 -0.04 3.22 2.59 1mpqB1 LEU 34 H 0.11 0.06 -0.25 -0.55 8.37 7.74 1mpqB1 LEU 34 HA 0.02 -0.03 0.18 -0.75 4.35 3.76 1mpqB1 LEU 34 HB2 0.11 -0.03 -0.01 -0.04 1.64 1.67 1mpqB1 LEU 34 HB3 0.12 0.00 -0.05 -0.04 1.64 1.67 1mpqB1 LEU 34 HG 0.11 0.01 -0.17 -0.04 1.64 1.54 1mpqB1 LEU 34 HD13 0.13 0.00 -0.30 -0.04 0.93 0.72 1mpqB1 LEU 34 HD23 0.08 -0.01 -0.13 -0.04 0.89 0.79 1mpqB1 GLY 35 H -0.24 0.09 0.07 -0.55 8.43 7.80 1mpqB1 GLY 35 HA2 -1.42 -0.01 0.11 -0.51 4.01 2.18 1mpqB1 GLY 35 HA3 -0.38 0.01 0.05 -0.51 4.01 3.18 1mpqB1 ASN 36 H -0.13 0.40 -0.23 -0.55 8.53 8.02 1mpqB1 ASN 36 HA -0.05 0.11 0.61 -0.75 4.76 4.66 1mpqB1 ASN 36 HB2 0.10 0.08 -0.54 -0.04 2.88 2.48 1mpqB1 ASN 36 HB3 0.04 0.12 -0.13 -0.04 2.79 2.78 1mpqB1 ASN 36 HD21 0.11 0.14 0.01 -0.04 7.03 7.25 1mpqB1 ASN 36 HD22 0.12 0.20 -0.10 -0.04 7.74 7.92 1mpqB1 GLU 37 H -0.11 0.19 -0.11 -0.55 8.60 8.03 1mpqB1 GLU 37 HA -0.04 0.14 0.70 -0.75 4.29 4.33 1mpqB1 GLU 37 HB2 -0.01 -0.03 -0.01 -0.04 2.09 1.99 1mpqB1 GLU 37 HB3 0.02 0.02 -0.09 -0.04 1.99 1.89 1mpqB1 GLU 37 HG2 0.00 0.05 -0.14 -0.04 2.34 2.22 1mpqB1 GLU 37 HG3 -0.01 0.08 -0.39 -0.04 2.34 1.98 1mpqB1 CYS 38 H -0.05 0.15 -0.11 -0.55 8.50 7.94 1mpqB1 CYS 38 HA -0.05 0.26 0.81 -0.75 4.58 4.85 1mpqB1 CYS 38 HB2 -0.09 -0.03 -0.05 -0.04 2.97 2.76 1mpqB1 CYS 38 HB3 -0.08 0.09 0.08 -0.04 2.97 3.02 1mpqB1 GLU 39 H 0.02 0.21 -0.21 -0.55 8.60 8.07 1mpqB1 GLU 39 HA 0.01 0.19 0.47 -0.75 4.29 4.20 1mpqB1 GLU 39 HB2 0.06 0.16 0.07 -0.04 2.09 2.34 1mpqB1 GLU 39 HB3 0.01 0.02 -0.22 -0.04 1.99 1.76 1mpqB1 GLU 39 HG2 0.13 0.00 -0.55 -0.04 2.34 1.89 1mpqB1 GLU 39 HG3 0.05 -0.01 -0.20 -0.04 2.34 2.14 1mpqB1 THR 40 H 0.05 0.54 0.24 -0.55 8.28 8.57 1mpqB1 THR 40 HA 0.08 0.27 0.86 -0.75 4.39 4.85 1mpqB1 THR 40 HB 0.03 -0.09 0.20 -0.04 4.32 4.42 1mpqB1 THR 40 HG23 0.02 0.01 -0.09 -0.04 1.22 1.13 1mpqB1 TYR 41 H 0.22 0.45 0.30 -0.55 8.29 8.70 1mpqB1 TYR 41 HA 0.13 0.31 1.00 -0.75 4.56 5.23 1mpqB1 TYR 41 HB2 0.12 -0.01 -0.15 -0.04 3.06 2.98 1mpqB1 TYR 41 HB3 0.26 -0.05 -0.01 -0.04 2.98 3.14 1mpqB1 TYR 41 HD2 0.22 -0.00 -0.14 -0.04 7.15 7.19 1mpqB1 TYR 41 HE2 0.04 -0.03 -0.19 -0.04 6.85 6.62 1mpqB1 ALA 42 H -0.50 0.51 0.31 -0.55 8.40 8.18 1mpqB1 ALA 42 HA -0.01 0.24 0.84 -0.75 4.34 4.66 1mpqB1 ALA 42 HB3 0.06 0.01 -0.02 -0.04 1.41 1.42 1mpqB1 GLU 43 H 0.09 0.60 0.37 -0.55 8.60 9.11 1mpqB1 GLU 43 HA 0.01 0.20 0.88 -0.75 4.29 4.62 1mpqB1 GLU 43 HB2 0.01 -0.08 0.13 -0.04 2.09 2.11 1mpqB1 GLU 43 HB3 -0.02 -0.02 -0.03 -0.04 1.99 1.88 1mpqB1 GLU 43 HG2 -0.03 0.03 -0.18 -0.04 2.34 2.13 1mpqB1 GLU 43 HG3 0.02 -0.02 -0.21 -0.04 2.34 2.09 1mpqB1 LEU 44 H 0.12 0.60 0.23 -0.55 8.37 8.76 1mpqB1 LEU 44 HA 0.22 0.24 1.13 -0.75 4.35 5.19 1mpqB1 LEU 44 HB2 0.25 -0.03 0.20 -0.04 1.64 2.02 1mpqB1 LEU 44 HB3 0.40 0.05 0.02 -0.04 1.64 2.07 1mpqB1 LEU 44 HG 0.28 0.03 -0.16 -0.04 1.64 1.75 1mpqB1 LEU 44 HD13 0.15 -0.00 -0.05 -0.04 0.93 0.98 1mpqB1 LEU 44 HD23 0.43 0.09 -0.29 -0.04 0.89 1.09 1mpqB1 LYS 45 H -0.09 0.81 0.32 -0.55 8.42 8.90 1mpqB1 LYS 45 HA -0.05 0.18 0.82 -0.75 4.32 4.52 1mpqB1 LYS 45 HB2 -0.13 -0.08 0.01 -0.04 1.87 1.64 1mpqB1 LYS 45 HB3 -0.09 -0.02 0.04 -0.04 1.79 1.69 1mpqB1 LYS 45 HG2 -0.21 0.14 0.03 -0.04 1.46 1.38 1mpqB1 LYS 45 HG3 -0.18 -0.12 -0.23 -0.04 1.46 0.89 1mpqB1 LYS 45 HD2 -0.22 -0.05 -0.14 -0.04 1.69 1.24 1mpqB1 LYS 45 HD3 -0.25 -0.03 -0.23 -0.04 1.68 1.13 1mpqB1 LYS 45 HE2 -0.20 -0.02 -0.11 -0.04 2.99 2.61 1mpqB1 LYS 45 HE3 -0.13 -0.02 -0.11 -0.04 2.99 2.69 1mpqB1 LEU 46 H -0.03 0.26 0.13 -0.55 8.37 8.19 1mpqB1 LEU 46 HA 0.14 0.40 0.84 -0.75 4.35 4.97 1mpqB1 LEU 46 HB2 0.06 -0.07 0.14 -0.04 1.64 1.73 1mpqB1 LEU 46 HB3 0.07 0.03 0.08 -0.04 1.64 1.78 1mpqB1 LEU 46 HG 0.19 -0.03 -0.27 -0.04 1.64 1.49 1mpqB1 LEU 46 HD13 0.05 -0.01 -0.04 -0.04 0.93 0.89 1mpqB1 LEU 46 HD23 0.16 0.04 0.06 -0.04 0.89 1.11 1mpqB1 GLY 47 H 0.07 0.53 0.30 -0.55 8.43 8.78 1mpqB1 GLY 47 HA2 -0.24 0.22 0.90 -0.51 4.01 4.38 1mpqB1 GLY 47 HA3 -0.13 -0.07 0.52 -0.51 4.01 3.83 1mpqB1 GLN 48 H -0.72 0.59 0.34 -0.55 8.47 8.13 1mpqB1 GLN 48 HA 0.10 0.01 0.58 -0.75 4.36 4.29 1mpqB1 GLN 48 HB2 0.06 0.20 -0.18 -0.04 2.15 2.19 1mpqB1 GLN 48 HB3 0.07 -0.05 -0.14 -0.04 2.02 1.85 1mpqB1 GLN 48 HG2 0.07 -0.03 -0.48 -0.04 2.40 1.93 1mpqB1 GLN 48 HG3 0.09 -0.02 -0.02 -0.04 2.39 2.40 1mpqB1 GLN 48 HE21 0.04 -0.00 -0.04 -0.04 6.97 6.93 1mpqB1 GLN 48 HE22 0.05 -0.04 -0.09 -0.04 7.69 7.57 1mpqB1 GLU 49 H 0.25 0.19 0.14 -0.55 8.60 8.63 1mpqB1 GLU 49 HA 0.41 0.04 0.72 -0.75 4.29 4.70 1mpqB1 GLU 49 HB2 0.32 -0.02 0.12 -0.04 2.09 2.47 1mpqB1 GLU 49 HB3 0.19 0.03 0.21 -0.04 1.99 2.38 1mpqB1 GLU 49 HG2 0.18 -0.03 -0.22 -0.04 2.34 2.23 1mpqB1 GLU 49 HG3 0.27 0.04 -0.03 -0.04 2.34 2.57 1mpqB1 VAL 50 H 0.21 0.47 0.47 -0.55 8.24 8.84 1mpqB1 VAL 50 HA 0.13 0.21 0.85 -0.75 4.13 4.56 1mpqB1 VAL 50 HB 0.05 -0.02 0.13 -0.04 2.12 2.23 1mpqB1 VAL 50 HG13 0.02 0.04 -0.07 -0.04 0.97 0.92 1mpqB1 VAL 50 HG23 0.08 0.01 -0.02 -0.04 0.95 0.98 1mpqB1 TRP 51 H 0.39 0.18 -0.03 -0.55 7.97 7.96 1mpqB1 TRP 51 HA 0.08 0.11 0.56 -0.75 4.62 4.61 1mpqB1 TRP 51 HB2 0.05 0.18 -0.18 -0.04 3.23 3.24 1mpqB1 TRP 51 HB3 0.29 -0.12 -0.04 -0.04 3.23 3.32 1mpqB1 TRP 51 HD1 0.03 0.03 0.02 -0.04 7.22 7.25 1mpqB1 TRP 51 HE1 0.05 -0.02 -0.05 -0.04 10.20 10.13 1mpqB1 TRP 51 HE3 0.20 -0.15 -0.53 -0.04 7.59 7.07 1mpqB1 TRP 51 HZ2 0.07 -0.01 -0.08 -0.04 7.44 7.38 1mpqB1 TRP 51 HZ3 -0.01 -0.07 -0.41 -0.04 7.13 6.60 1mpqB1 TRP 51 HH2 0.05 0.00 -0.09 -0.04 7.19 7.11 1mpqB1 LYS 52 H -0.27 0.26 0.15 -0.55 8.42 8.01 1mpqB1 LYS 52 HA -0.01 0.40 1.03 -0.75 4.32 4.98 1mpqB1 LYS 52 HB2 0.02 -0.08 -0.11 -0.04 1.87 1.66 1mpqB1 LYS 52 HB3 -0.12 -0.05 0.03 -0.04 1.79 1.61 1mpqB1 LYS 52 HG2 -0.10 -0.01 -0.16 -0.04 1.46 1.15 1mpqB1 LYS 52 HG3 0.01 0.05 -0.10 -0.04 1.46 1.38 1mpqB1 LYS 52 HD2 0.00 -0.07 -0.06 -0.04 1.69 1.53 1mpqB1 LYS 52 HD3 -0.04 -0.07 -0.06 -0.04 1.68 1.47 1mpqB1 LYS 52 HE2 -0.01 -0.08 -0.04 -0.04 2.99 2.81 1mpqB1 LYS 52 HE3 -0.03 0.33 -0.01 -0.04 2.99 3.25 1mpqB1 GLU 53 H -0.34 0.79 -0.07 -0.55 8.60 8.44 1mpqB1 GLU 53 HA -0.38 0.08 0.55 -0.75 4.29 3.79 1mpqB1 GLU 53 HB2 -0.97 -0.01 0.01 -0.04 2.09 1.07 1mpqB1 GLU 53 HB3 -0.27 -0.04 0.12 -0.04 1.99 1.76 1mpqB1 GLU 53 HG2 -0.41 -0.00 0.18 -0.04 2.34 2.07 1mpqB1 GLU 53 HG3 -1.18 0.09 -0.10 -0.04 2.34 1.12 1mpqB1 GLY 54 H -0.14 0.17 0.01 -0.55 8.43 7.93 1mpqB1 GLY 54 HA2 -0.06 0.04 0.33 -0.51 4.01 3.82 1mpqB1 GLY 54 HA3 -0.06 0.04 0.42 -0.51 4.01 3.90 1mpqB1 ASP 55 H -0.02 0.14 0.29 -0.55 8.40 8.27 1mpqB1 ASP 55 HA -0.01 0.08 0.50 -0.75 4.63 4.45 1mpqB1 ASP 55 HB2 -0.00 -0.01 0.19 -0.04 2.71 2.84 1mpqB1 ASP 55 HB3 -0.00 0.02 -0.01 -0.04 2.70 2.67 1mpqB1 LYS 56 H 0.01 0.27 -0.05 -0.55 8.42 8.10 1mpqB1 LYS 56 HA 0.07 0.27 0.56 -0.75 4.32 4.46 1mpqB1 LYS 56 HB2 0.22 -0.03 0.09 -0.04 1.87 2.11 1mpqB1 LYS 56 HB3 0.47 0.03 -0.06 -0.04 1.79 2.19 1mpqB1 LYS 56 HG2 0.08 0.28 0.03 -0.04 1.46 1.80 1mpqB1 LYS 56 HG3 0.06 -0.20 0.09 -0.04 1.46 1.37 1mpqB1 LYS 56 HD2 0.11 0.02 0.10 -0.04 1.69 1.88 1mpqB1 LYS 56 HD3 0.38 -0.03 0.02 -0.04 1.68 2.00 1mpqB1 LYS 56 HE2 0.09 -0.05 0.03 -0.04 2.99 3.02 1mpqB1 LYS 56 HE3 0.08 0.03 0.03 -0.04 2.99 3.09 1mpqB1 SER 57 H 0.08 0.47 0.31 -0.55 8.46 8.76 1mpqB1 SER 57 HA 0.53 0.43 0.88 -0.75 4.49 5.58 1mpqB1 SER 57 HB2 0.22 -0.08 0.02 -0.04 3.95 4.07 1mpqB1 SER 57 HB3 0.13 0.03 -0.07 -0.04 3.93 3.98 1mpqB1 PHE 58 H 0.51 0.45 0.31 -0.55 8.34 9.06 1mpqB1 PHE 58 HA 0.12 0.26 0.99 -0.75 4.62 5.24 1mpqB1 PHE 58 HB2 0.11 -0.04 0.14 -0.04 3.15 3.32 1mpqB1 PHE 58 HB3 0.04 0.00 -0.01 -0.04 3.06 3.05 1mpqB1 PHE 58 HD2 -0.26 -0.00 -0.14 -0.04 7.28 6.83 1mpqB1 PHE 58 HE2 -0.61 -0.00 -0.07 -0.04 7.38 6.65 1mpqB1 PHE 58 HZ -0.29 -0.00 -0.04 -0.04 7.32 6.94 1mpqB1 TYR 59 H 0.33 0.68 0.37 -0.55 8.29 9.12 1mpqB1 TYR 59 HA 0.18 0.13 1.10 -0.75 4.56 5.22 1mpqB1 TYR 59 HB2 0.08 0.00 0.04 -0.04 3.06 3.14 1mpqB1 TYR 59 HB3 0.07 -0.05 0.12 -0.04 2.98 3.08 1mpqB1 TYR 59 HD2 0.05 -0.04 -0.19 -0.04 7.15 6.93 1mpqB1 TYR 59 HE2 0.02 -0.03 -0.14 -0.04 6.85 6.65 1mpqB1 PHE 60 H -0.33 0.66 0.36 -0.55 8.34 8.47 1mpqB1 PHE 60 HA -0.08 0.26 1.02 -0.75 4.62 5.07 1mpqB1 PHE 60 HB2 -0.08 -0.02 0.07 -0.04 3.15 3.08 1mpqB1 PHE 60 HB3 -0.18 0.04 0.22 -0.04 3.06 3.10 1mpqB1 PHE 60 HD2 -0.05 0.05 -0.02 -0.04 7.28 7.21 1mpqB1 PHE 60 HE2 0.01 -0.01 -0.07 -0.04 7.38 7.27 1mpqB1 PHE 60 HZ 0.05 -0.02 -0.03 -0.04 7.32 7.28 1mpqB1 ASP 61 H -0.36 0.53 0.33 -0.55 8.40 8.35 1mpqB1 ASP 61 HA -0.40 0.10 0.91 -0.75 4.63 4.48 1mpqB1 ASP 61 HB2 0.06 -0.03 -0.25 -0.04 2.71 2.45 1mpqB1 ASP 61 HB3 -0.13 -0.02 -0.03 -0.04 2.70 2.48 1mpqB1 THR 62 H -0.30 0.23 0.18 -0.55 8.28 7.83 1mpqB1 THR 62 HA -0.41 0.20 0.69 -0.75 4.39 4.13 1mpqB1 THR 62 HB -0.21 0.04 0.18 -0.04 4.32 4.29 1mpqB1 THR 62 HG23 -0.54 -0.01 -0.13 -0.04 1.22 0.50 1mpqB1 ASN 63 H -0.51 0.48 0.27 -0.55 8.53 8.23 1mpqB1 ASN 63 HA -0.19 0.21 0.60 -0.75 4.76 4.62 1mpqB1 ASN 63 HB2 -0.47 0.06 -0.35 -0.04 2.88 2.08 1mpqB1 ASN 63 HB3 -0.51 -0.13 -0.04 -0.04 2.79 2.07 1mpqB1 ASN 63 HD21 -0.08 -0.01 -0.15 -0.04 7.03 6.76 1mpqB1 ASN 63 HD22 -0.87 -0.01 -0.17 -0.04 7.74 6.64 1mpqB1 VAL 64 H -0.03 0.38 0.13 -0.55 8.24 8.17 1mpqB1 VAL 64 HA -0.08 0.17 1.02 -0.75 4.13 4.48 1mpqB1 VAL 64 HB 0.13 0.04 0.21 -0.04 2.12 2.46 1mpqB1 VAL 64 HG13 -0.12 0.00 -0.14 -0.04 0.97 0.68 1mpqB1 VAL 64 HG23 0.18 -0.01 -0.14 -0.04 0.95 0.94 1mpqB1 ALA 65 H -0.11 0.43 0.23 -0.55 8.40 8.40 1mpqB1 ALA 65 HA -0.03 0.36 1.16 -0.75 4.34 5.07 1mpqB1 ALA 65 HB3 0.05 -0.01 0.06 -0.04 1.41 1.48 1mpqB1 TYR 66 H 0.02 0.73 0.42 -0.55 8.29 8.91 1mpqB1 TYR 66 HA 0.02 0.13 0.88 -0.75 4.56 4.84 1mpqB1 TYR 66 HB2 -0.04 -0.02 0.08 -0.04 3.06 3.03 1mpqB1 TYR 66 HB3 -0.02 0.04 -0.13 -0.04 2.98 2.83 1mpqB1 TYR 66 HD2 -0.02 0.06 -0.10 -0.04 7.15 7.05 1mpqB1 TYR 66 HE2 0.01 0.02 -0.08 -0.04 6.85 6.76 1mpqB1 SER 67 H 0.13 0.28 0.12 -0.55 8.46 8.44 1mpqB1 SER 67 HA 0.25 0.33 1.07 -0.75 4.49 5.38 1mpqB1 SER 67 HB2 0.27 -0.05 -0.10 -0.04 3.95 4.03 1mpqB1 SER 67 HB3 0.11 -0.01 0.12 -0.04 3.93 4.11 1mpqB1 VAL 68 H 0.10 0.66 0.37 -0.55 8.24 8.81 1mpqB1 VAL 68 HA 0.04 0.19 0.65 -0.75 4.13 4.26 1mpqB1 VAL 68 HB 0.00 -0.11 0.17 -0.04 2.12 2.14 1mpqB1 VAL 68 HG13 0.03 0.03 -0.19 -0.04 0.97 0.79 1mpqB1 VAL 68 HG23 0.01 -0.00 -0.01 -0.04 0.95 0.90 1mpqB1 ALA 69 H 0.01 0.18 0.15 -0.55 8.40 8.20 1mpqB1 ALA 69 HA -0.00 0.22 0.51 -0.75 4.34 4.31 1mpqB1 ALA 69 HB3 -0.01 0.01 0.08 -0.04 1.41 1.45 1mpqB1 GLN 70 H -0.01 0.03 -0.24 -0.55 8.47 7.70 1mpqB1 GLN 70 HA -0.02 0.05 0.37 -0.75 4.36 4.00 1mpqB1 GLN 70 HB2 -0.03 0.05 0.17 -0.04 2.15 2.30 1mpqB1 GLN 70 HB3 -0.01 -0.08 -0.06 -0.04 2.02 1.83 1mpqB1 GLN 70 HG2 -0.03 0.22 -0.63 -0.04 2.40 1.92 1mpqB1 GLN 70 HG3 -0.06 0.03 0.11 -0.04 2.39 2.43 1mpqB1 GLN 70 HE21 0.00 -0.03 -0.30 -0.04 6.97 6.60 1mpqB1 GLN 70 HE22 -0.04 0.04 -0.28 -0.04 7.69 7.37 1mpqB1 GLN 71 H -0.02 -0.03 -0.13 -0.55 8.47 7.74 1mpqB1 GLN 71 HA -0.06 0.24 0.87 -0.75 4.36 4.65 1mpqB1 GLN 71 HB2 -0.02 -0.08 -0.03 -0.04 2.15 1.99 1mpqB1 GLN 71 HB3 -0.03 -0.03 0.12 -0.04 2.02 2.04 1mpqB1 GLN 71 HG2 -0.05 0.12 -0.13 -0.04 2.40 2.30 1mpqB1 GLN 71 HG3 -0.04 -0.05 0.02 -0.04 2.39 2.27 1mpqB1 GLN 71 HE21 -0.15 -0.10 0.09 -0.04 6.97 6.76 1mpqB1 GLN 71 HE22 -0.09 0.11 -0.01 -0.04 7.69 7.67 1mpqB1 ASN 72 H -0.01 0.10 0.07 -0.55 8.53 8.14 1mpqB1 ASN 72 HA 0.01 0.16 0.62 -0.75 4.76 4.79 1mpqB1 ASN 72 HB2 0.04 -0.08 -0.28 -0.04 2.88 2.52 1mpqB1 ASN 72 HB3 0.08 -0.01 -0.24 -0.04 2.79 2.58 1mpqB1 ASN 72 HD21 0.02 0.01 -0.05 -0.04 7.03 6.96 1mpqB1 ASN 72 HD22 0.02 -0.10 -0.24 -0.04 7.74 7.38 1mpqB1 ASP 73 H 0.06 0.12 0.06 -0.55 8.40 8.09 1mpqB1 ASP 73 HA 0.01 0.12 0.42 -0.75 4.63 4.43 1mpqB1 ASP 73 HB2 0.04 0.04 0.08 -0.04 2.71 2.83 1mpqB1 ASP 73 HB3 0.09 -0.04 0.21 -0.04 2.70 2.92 1mpqB1 TRP 74 H 0.28 0.07 0.07 -0.55 7.97 7.83 1mpqB1 TRP 74 HA -0.00 0.06 0.30 -0.75 4.62 4.23 1mpqB1 TRP 74 HB2 -0.00 0.01 0.12 -0.04 3.23 3.31 1mpqB1 TRP 74 HB3 -0.00 -0.01 0.19 -0.04 3.23 3.36 1mpqB1 TRP 74 HD1 0.00 -0.04 -0.18 -0.04 7.22 6.97 1mpqB1 TRP 74 HE1 0.01 -0.01 -0.06 -0.04 10.20 10.09 1mpqB1 TRP 74 HE3 -0.00 -0.02 -0.01 -0.04 7.59 7.51 1mpqB1 TRP 74 HZ2 0.01 0.01 -0.03 -0.04 7.44 7.38 1mpqB1 TRP 74 HZ3 -0.00 0.01 -0.02 -0.04 7.13 7.08 1mpqB1 TRP 74 HH2 0.00 0.01 -0.02 -0.04 7.19 7.15 1mpqB1 GLU 75 H -0.41 0.24 0.13 -0.55 8.60 8.02 1mpqB1 GLU 75 HA 0.03 0.17 1.08 -0.75 4.29 4.82 1mpqB1 GLU 75 HB2 -0.08 0.03 0.17 -0.04 2.09 2.16 1mpqB1 GLU 75 HB3 -0.02 -0.01 0.07 -0.04 1.99 1.98 1mpqB1 GLU 75 HG2 0.03 0.02 -0.17 -0.04 2.34 2.18 1mpqB1 GLU 75 HG3 0.00 0.16 -0.74 -0.04 2.34 1.72 1mpqB1 ALA 76 H 0.07 0.12 0.01 -0.55 8.40 8.05 1mpqB1 ALA 76 HA -0.13 0.06 0.52 -0.75 4.34 4.03 1mpqB1 ALA 76 HB3 0.20 0.01 0.06 -0.04 1.41 1.64 1mpqB1 THR 77 H 0.01 0.30 0.23 -0.55 8.28 8.28 1mpqB1 THR 77 HA 0.03 0.07 0.57 -0.75 4.39 4.31 1mpqB1 THR 77 HB 0.04 0.10 -0.06 -0.04 4.32 4.36 1mpqB1 THR 77 HG23 0.09 0.01 -0.09 -0.04 1.22 1.19 1mpqB1 ASP 78 H 0.01 0.16 0.12 -0.55 8.40 8.14 1mpqB1 ASP 78 HA 0.00 0.17 0.90 -0.75 4.63 4.94 1mpqB1 ASP 78 HB2 -0.00 -0.02 0.16 -0.04 2.71 2.80 1mpqB1 ASP 78 HB3 -0.01 0.06 0.12 -0.04 2.70 2.84 1mpqB1 PRO 79 HA -0.24 0.16 0.73 -0.51 4.44 4.57 1mpqB1 PRO 79 HB2 -0.46 -0.01 -0.06 -0.04 2.28 1.70 1mpqB1 PRO 79 HB3 -0.74 0.00 0.02 -0.04 2.02 1.27 1mpqB1 PRO 79 HG2 -0.07 -0.02 0.06 -0.04 2.03 1.95 1mpqB1 PRO 79 HG3 -0.05 0.03 0.05 -0.04 2.03 2.01 1mpqB1 PRO 79 HD2 -0.02 0.04 0.29 -0.04 3.68 3.96 1mpqB1 PRO 79 HD3 -0.00 0.23 0.10 -0.04 3.65 3.94 1mpqB1 ALA 80 H -0.13 0.49 0.25 -0.55 8.40 8.46 1mpqB1 ALA 80 HA 0.00 0.17 0.81 -0.75 4.34 4.56 1mpqB1 ALA 80 HB3 0.01 -0.00 0.05 -0.04 1.41 1.42 1mpqB1 PHE 81 H 0.15 0.21 0.08 -0.55 8.34 8.22 1mpqB1 PHE 81 HA -0.07 0.08 0.70 -0.75 4.62 4.58 1mpqB1 PHE 81 HB2 -0.04 0.01 0.14 -0.04 3.15 3.22 1mpqB1 PHE 81 HB3 -0.03 -0.01 0.22 -0.04 3.06 3.20 1mpqB1 PHE 81 HD2 -0.03 -0.03 0.01 -0.04 7.28 7.19 1mpqB1 PHE 81 HE2 -0.01 -0.03 -0.00 -0.04 7.38 7.30 1mpqB1 PHE 81 HZ 0.01 -0.02 0.08 -0.04 7.32 7.35 1mpqB1 ARG 82 H -0.26 0.33 0.33 -0.55 8.46 8.31 1mpqB1 ARG 82 HA -0.10 0.19 0.70 -0.75 4.34 4.37 1mpqB1 ARG 82 HB2 -0.20 -0.06 -0.07 -0.04 1.90 1.53 1mpqB1 ARG 82 HB3 0.11 -0.04 -0.08 -0.04 1.80 1.74 1mpqB1 ARG 82 HG2 0.03 -0.01 -0.23 -0.04 1.67 1.43 1mpqB1 ARG 82 HG3 -0.03 0.33 0.02 -0.04 1.67 1.95 1mpqB1 ARG 82 HD2 0.12 -0.01 -0.05 -0.04 3.22 3.24 1mpqB1 ARG 82 HD3 0.21 -0.06 -0.08 -0.04 3.22 3.24 1mpqB1 GLU 83 H -0.64 0.28 0.17 -0.55 8.60 7.87 1mpqB1 GLU 83 HA -0.30 0.26 0.53 -0.75 4.29 4.02 1mpqB1 GLU 83 HB2 -0.52 -0.09 -0.22 -0.04 2.09 1.23 1mpqB1 GLU 83 HB3 -0.38 0.08 -0.19 -0.04 1.99 1.46 1mpqB1 GLU 83 HG2 -0.39 -0.04 -0.03 -0.04 2.34 1.84 1mpqB1 GLU 83 HG3 -0.77 0.11 -0.47 -0.04 2.34 1.17 1mpqB1 ALA 84 H -0.15 0.65 -0.00 -0.55 8.40 8.35 1mpqB1 ALA 84 HA -0.17 0.16 0.58 -0.75 4.34 4.16 1mpqB1 ALA 84 HB3 0.15 0.01 0.17 -0.04 1.41 1.70 1mpqB1 ASN 85 H -0.10 0.42 0.32 -0.55 8.53 8.62 1mpqB1 ASN 85 HA 0.15 0.23 1.02 -0.75 4.76 5.41 1mpqB1 ASN 85 HB2 0.25 0.03 -0.11 -0.04 2.88 3.01 1mpqB1 ASN 85 HB3 0.11 0.03 -0.50 -0.04 2.79 2.38 1mpqB1 ASN 85 HD21 -0.15 -0.07 -0.12 -0.04 7.03 6.65 1mpqB1 ASN 85 HD22 -0.12 0.20 -0.03 -0.04 7.74 7.75 1mpqB1 VAL 86 H 0.22 0.46 0.38 -0.55 8.24 8.75 1mpqB1 VAL 86 HA 0.23 0.29 1.14 -0.75 4.13 5.04 1mpqB1 VAL 86 HB 0.16 -0.01 0.13 -0.04 2.12 2.36 1mpqB1 VAL 86 HG13 0.25 -0.01 -0.19 -0.04 0.97 0.97 1mpqB1 VAL 86 HG23 0.18 0.00 -0.09 -0.04 0.95 0.99 1mpqB1 GLN 87 H 0.25 0.67 0.37 -0.55 8.47 9.21 1mpqB1 GLN 87 HA 0.24 0.28 1.10 -0.75 4.36 5.23 1mpqB1 GLN 87 HB2 0.16 -0.07 0.13 -0.04 2.15 2.33 1mpqB1 GLN 87 HB3 0.10 -0.00 -0.05 -0.04 2.02 2.03 1mpqB1 GLN 87 HG2 0.08 0.02 -0.17 -0.04 2.40 2.29 1mpqB1 GLN 87 HG3 0.15 -0.08 -0.40 -0.04 2.39 2.02 1mpqB1 GLN 87 HE21 0.02 -0.01 -0.15 -0.04 6.97 6.79 1mpqB1 GLN 87 HE22 0.09 0.02 -0.21 -0.04 7.69 7.55 1mpqB1 GLY 88 H 0.09 0.77 0.34 -0.55 8.43 9.08 1mpqB1 GLY 88 HA2 -0.29 0.28 1.22 -0.51 4.01 4.71 1mpqB1 GLY 88 HA3 -0.36 -0.00 0.48 -0.51 4.01 3.62 1mpqB1 LYS 89 H -0.06 0.25 0.12 -0.55 8.42 8.17 1mpqB1 LYS 89 HA -0.04 0.12 0.82 -0.75 4.32 4.47 1mpqB1 LYS 89 HB2 -0.02 0.08 -0.03 -0.04 1.87 1.86 1mpqB1 LYS 89 HB3 -0.02 0.00 -0.04 -0.04 1.79 1.69 1mpqB1 LYS 89 HG2 0.01 0.01 0.06 -0.04 1.46 1.49 1mpqB1 LYS 89 HG3 -0.02 0.04 -0.03 -0.04 1.46 1.41 1mpqB1 LYS 89 HD2 -0.00 -0.02 -0.14 -0.04 1.69 1.49 1mpqB1 LYS 89 HD3 0.03 0.00 -0.18 -0.04 1.68 1.50 1mpqB1 LYS 89 HE2 -0.07 0.03 -0.07 -0.04 2.99 2.84 1mpqB1 LYS 89 HE3 -0.02 -0.04 -0.08 -0.04 2.99 2.82 1mpqB1 ASN 90 H -0.04 0.42 0.11 -0.55 8.53 8.48 1mpqB1 ASN 90 HA -0.04 0.01 0.36 -0.75 4.76 4.33 1mpqB1 ASN 90 HB2 -0.01 0.22 -0.48 -0.04 2.88 2.58 1mpqB1 ASN 90 HB3 -0.01 -0.05 0.10 -0.04 2.79 2.79 1mpqB1 ASN 90 HD21 -0.01 -0.02 0.00 -0.04 7.03 6.96 1mpqB1 ASN 90 HD22 -0.01 0.45 -0.10 -0.04 7.74 8.05 1mpqB1 LEU 91 H -0.11 0.23 -0.15 -0.55 8.37 7.79 1mpqB1 LEU 91 HA -0.09 0.19 0.75 -0.75 4.35 4.45 1mpqB1 LEU 91 HB2 -0.16 0.00 0.01 -0.04 1.64 1.46 1mpqB1 LEU 91 HB3 -0.16 -0.03 0.10 -0.04 1.64 1.51 1mpqB1 LEU 91 HG -0.32 0.06 -0.38 -0.04 1.64 0.96 1mpqB1 LEU 91 HD13 -0.56 -0.01 0.01 -0.04 0.93 0.32 1mpqB1 LEU 91 HD23 -0.31 0.02 -0.14 -0.04 0.89 0.42 1mpqB1 ILE 92 H -0.13 0.14 -0.26 -0.55 8.25 7.45 1mpqB1 ILE 92 HA -0.35 0.14 0.88 -0.75 4.18 4.09 1mpqB1 ILE 92 HB -0.23 0.10 0.07 -0.04 1.89 1.79 1mpqB1 ILE 92 HG12 -0.51 0.02 -0.06 -0.04 1.49 0.90 1mpqB1 ILE 92 HG13 -0.26 -0.02 -0.61 -0.04 1.21 0.29 1mpqB1 ILE 92 HG23 -0.98 -0.08 -0.11 -0.04 0.93 -0.29 1mpqB1 ILE 92 HD13 -0.15 0.01 -0.07 -0.04 0.88 0.64 1mpqB1 GLU 93 H -0.20 0.20 0.03 -0.55 8.60 8.09 1mpqB1 GLU 93 HA -0.02 0.08 0.31 -0.75 4.29 3.90 1mpqB1 GLU 93 HB2 0.01 -0.06 0.12 -0.04 2.09 2.12 1mpqB1 GLU 93 HB3 0.03 0.05 0.04 -0.04 1.99 2.06 1mpqB1 GLU 93 HG2 -0.02 0.04 0.01 -0.04 2.34 2.33 1mpqB1 GLU 93 HG3 -0.08 -0.00 0.06 -0.04 2.34 2.27 1mpqB1 TRP 94 H 0.01 0.04 -0.08 -0.55 7.97 7.39 1mpqB1 TRP 94 HA 0.01 0.08 0.31 -0.75 4.62 4.27 1mpqB1 TRP 94 HB2 0.01 0.04 0.09 -0.04 3.23 3.33 1mpqB1 TRP 94 HB3 0.01 -0.03 0.10 -0.04 3.23 3.26 1mpqB1 TRP 94 HD1 0.01 0.09 -0.33 -0.04 7.22 6.95 1mpqB1 TRP 94 HE1 0.00 0.02 -0.05 -0.04 10.20 10.13 1mpqB1 TRP 94 HE3 0.01 -0.01 0.02 -0.04 7.59 7.57 1mpqB1 TRP 94 HZ2 0.00 0.01 -0.01 -0.04 7.44 7.40 1mpqB1 TRP 94 HZ3 0.00 0.01 0.01 -0.04 7.13 7.11 1mpqB1 TRP 94 HH2 0.00 0.01 -0.00 -0.04 7.19 7.16 1mpqB1 LEU 95 H -0.00 0.08 -0.61 -0.55 8.37 7.30 1mpqB1 LEU 95 HA 0.17 0.20 0.83 -0.75 4.35 4.80 1mpqB1 LEU 95 HB2 0.08 -0.06 0.13 -0.04 1.64 1.75 1mpqB1 LEU 95 HB3 0.13 0.00 0.13 -0.04 1.64 1.86 1mpqB1 LEU 95 HG 1.06 -0.09 -0.16 -0.04 1.64 2.41 1mpqB1 LEU 95 HD13 0.26 -0.01 -0.03 -0.04 0.93 1.11 1mpqB1 LEU 95 HD23 0.20 0.04 -0.06 -0.04 0.89 1.03 1mpqB1 PRO 96 HA 0.00 -0.00 0.56 -0.51 4.44 4.49 1mpqB1 PRO 96 HB2 0.01 -0.03 -0.02 -0.04 2.28 2.21 1mpqB1 PRO 96 HB3 0.02 0.05 0.15 -0.04 2.02 2.21 1mpqB1 PRO 96 HG2 0.03 -0.04 0.13 -0.04 2.03 2.11 1mpqB1 PRO 96 HG3 0.04 0.01 0.09 -0.04 2.03 2.13 1mpqB1 PRO 96 HD2 0.09 0.18 0.18 -0.04 3.68 4.08 1mpqB1 PRO 96 HD3 0.08 0.47 -0.03 -0.04 3.65 4.12 1mpqB1 GLY 97 H -0.01 0.10 0.23 -0.55 8.43 8.20 1mpqB1 GLY 97 HA2 -0.01 -0.03 0.39 -0.51 4.01 3.85 1mpqB1 GLY 97 HA3 -0.00 0.10 0.60 -0.51 4.01 4.19 1mpqB1 SER 98 H 0.00 0.23 -0.22 -0.55 8.46 7.93 1mpqB1 SER 98 HA 0.02 0.27 0.77 -0.75 4.49 4.79 1mpqB1 SER 98 HB2 0.05 0.12 -0.11 -0.04 3.95 3.97 1mpqB1 SER 98 HB3 0.04 -0.00 -0.04 -0.04 3.93 3.88 1mpqB1 THR 99 H 0.06 0.45 0.24 -0.55 8.28 8.48 1mpqB1 THR 99 HA 0.02 0.21 0.89 -0.75 4.39 4.76 1mpqB1 THR 99 HB 0.11 -0.08 0.01 -0.04 4.32 4.32 1mpqB1 THR 99 HG23 0.10 0.00 -0.33 -0.04 1.22 0.95 1mpqB1 ILE 100 H 0.05 0.48 0.35 -0.55 8.25 8.58 1mpqB1 ILE 100 HA 0.11 0.33 1.25 -0.75 4.18 5.12 1mpqB1 ILE 100 HB -0.03 0.06 0.18 -0.04 1.89 2.06 1mpqB1 ILE 100 HG12 -0.03 0.09 0.30 -0.04 1.49 1.81 1mpqB1 ILE 100 HG13 0.03 -0.02 0.02 -0.04 1.21 1.20 1mpqB1 ILE 100 HG23 -0.02 -0.01 0.01 -0.04 0.93 0.87 1mpqB1 ILE 100 HD13 -0.05 -0.00 0.02 -0.04 0.88 0.80 1mpqB1 TRP 101 H -0.14 0.48 0.38 -0.55 7.97 8.15 1mpqB1 TRP 101 HA 0.04 0.36 1.03 -0.75 4.62 5.29 1mpqB1 TRP 101 HB2 0.04 0.01 0.02 -0.04 3.23 3.26 1mpqB1 TRP 101 HB3 0.04 -0.07 -0.14 -0.04 3.23 3.02 1mpqB1 TRP 101 HD1 0.05 -0.01 -0.22 -0.04 7.22 6.99 1mpqB1 TRP 101 HE1 0.07 -0.02 -0.28 -0.04 10.20 9.94 1mpqB1 TRP 101 HE3 -0.00 0.04 -0.41 -0.04 7.59 7.17 1mpqB1 TRP 101 HZ2 -0.90 -0.02 -0.25 -0.04 7.44 6.23 1mpqB1 TRP 101 HZ3 -0.06 0.20 -0.23 -0.04 7.13 7.01 1mpqB1 TRP 101 HH2 -0.28 0.05 -0.19 -0.04 7.19 6.74 1mpqB1 ALA 102 H 0.34 0.39 0.35 -0.55 8.40 8.94 1mpqB1 ALA 102 HA -0.18 0.23 0.88 -0.75 4.34 4.51 1mpqB1 ALA 102 HB3 -0.04 0.01 0.09 -0.04 1.41 1.43 1mpqB1 GLY 103 H 0.07 0.52 0.42 -0.55 8.43 8.89 1mpqB1 GLY 103 HA2 0.09 0.01 0.45 -0.51 4.01 4.05 1mpqB1 GLY 103 HA3 0.15 0.24 1.23 -0.51 4.01 5.11 1mpqB1 LYS 104 H 0.07 0.33 0.17 -0.55 8.42 8.43 1mpqB1 LYS 104 HA 0.08 0.12 0.48 -0.75 4.32 4.24 1mpqB1 LYS 104 HB2 -0.07 -0.15 -0.10 -0.04 1.87 1.51 1mpqB1 LYS 104 HB3 -0.02 0.16 -0.16 -0.04 1.79 1.74 1mpqB1 LYS 104 HG2 0.04 -0.04 -0.00 -0.04 1.46 1.42 1mpqB1 LYS 104 HG3 0.07 -0.02 0.05 -0.04 1.46 1.52 1mpqB1 LYS 104 HD2 0.07 -0.03 -0.01 -0.04 1.69 1.69 1mpqB1 LYS 104 HD3 0.10 0.01 -0.10 -0.04 1.68 1.66 1mpqB1 LYS 104 HE2 -0.04 0.09 -0.14 -0.04 2.99 2.86 1mpqB1 LYS 104 HE3 0.02 -0.06 -0.04 -0.04 2.99 2.86 1mpqB1 ARG 105 H 0.09 0.49 0.17 -0.55 8.46 8.67 1mpqB1 ARG 105 HA -0.16 0.06 0.70 -0.75 4.34 4.19 1mpqB1 ARG 105 HB2 -0.13 0.01 -0.31 -0.04 1.90 1.43 1mpqB1 ARG 105 HB3 -0.00 0.09 -0.32 -0.04 1.80 1.53 1mpqB1 ARG 105 HG2 -0.53 -0.08 -0.54 -0.04 1.67 0.49 1mpqB1 ARG 105 HG3 -0.29 0.12 -0.55 -0.04 1.67 0.91 1mpqB1 ARG 105 HD2 -0.45 -0.00 -0.26 -0.04 3.22 2.47 1mpqB1 ARG 105 HD3 -1.97 -0.01 -0.28 -0.04 3.22 0.92 1mpqB1 PHE 106 H -0.20 0.15 -0.04 -0.55 8.34 7.71 1mpqB1 PHE 106 HA -0.12 0.08 0.50 -0.75 4.62 4.32 1mpqB1 PHE 106 HB2 -0.17 -0.01 0.08 -0.04 3.15 3.00 1mpqB1 PHE 106 HB3 -0.17 -0.01 -0.13 -0.04 3.06 2.71 1mpqB1 PHE 106 HD2 -0.14 0.01 -0.16 -0.04 7.28 6.94 1mpqB1 PHE 106 HE2 -0.11 0.03 -0.16 -0.04 7.38 7.10 1mpqB1 PHE 106 HZ -0.08 -0.00 -0.15 -0.04 7.32 7.04 1mpqB1 TYR 107 H 0.08 0.16 -0.02 -0.55 8.29 7.96 1mpqB1 TYR 107 HA -0.31 0.13 0.60 -0.75 4.56 4.23 1mpqB1 TYR 107 HB2 -0.24 0.08 -0.20 -0.04 3.06 2.66 1mpqB1 TYR 107 HB3 -0.10 -0.04 -0.07 -0.04 2.98 2.73 1mpqB1 TYR 107 HD2 -0.50 -0.02 -0.25 -0.04 7.15 6.34 1mpqB1 TYR 107 HE2 -0.03 -0.02 -0.23 -0.04 6.85 6.53 1mpqB1 GLN 108 H -0.46 0.18 0.02 -0.55 8.47 7.66 1mpqB1 GLN 108 HA -0.39 0.02 0.22 -0.75 4.36 3.45 1mpqB1 GLN 108 HB2 -0.75 0.07 -0.10 -0.04 2.15 1.32 1mpqB1 GLN 108 HB3 -0.47 0.00 0.01 -0.04 2.02 1.52 1mpqB1 GLN 108 HG2 -0.56 0.04 -0.05 -0.04 2.40 1.79 1mpqB1 GLN 108 HG3 -1.38 -0.05 -0.19 -0.04 2.39 0.73 1mpqB1 GLN 108 HE21 -0.19 -0.05 -0.10 -0.04 6.97 6.60 1mpqB1 GLN 108 HE22 -0.54 0.01 -0.13 -0.04 7.69 6.99 1mpqB1 ARG 109 H -0.20 0.07 -0.19 -0.55 8.46 7.60 1mpqB1 ARG 109 HA -0.11 0.38 0.86 -0.75 4.34 4.71 1mpqB1 ARG 109 HB2 0.22 0.01 -0.24 -0.04 1.90 1.85 1mpqB1 ARG 109 HB3 -0.06 -0.01 -0.06 -0.04 1.80 1.63 1mpqB1 ARG 109 HG2 -0.13 -0.13 -0.23 -0.04 1.67 1.14 1mpqB1 ARG 109 HG3 -0.05 0.02 -0.13 -0.04 1.67 1.47 1mpqB1 ARG 109 HD2 -0.28 -0.01 -0.19 -0.04 3.22 2.70 1mpqB1 ARG 109 HD3 -0.17 -0.11 -0.28 -0.04 3.22 2.63 1mpqB1 HIS 110 H 0.01 0.52 0.32 -0.55 8.41 8.71 1mpqB1 HIS 110 HA -0.28 0.11 0.65 -0.75 4.63 4.35 1mpqB1 HIS 110 HB2 -0.64 -0.07 0.05 -0.04 3.26 2.57 1mpqB1 HIS 110 HB3 -0.35 -0.00 -0.00 -0.04 3.20 2.80 1mpqB1 HIS 110 HD2 -0.40 0.20 -0.11 -0.04 6.97 6.61 1mpqB1 HIS 110 HE1 0.21 -0.04 -0.10 -0.04 7.75 7.78 1mpqB1 ASP 111 H -0.23 0.33 0.19 -0.55 8.40 8.14 1mpqB1 ASP 111 HA -0.47 0.10 0.71 -0.75 4.63 4.21 1mpqB1 ASP 111 HB2 -1.09 0.03 -0.35 -0.04 2.71 1.27 1mpqB1 ASP 111 HB3 -1.60 0.07 -0.48 -0.04 2.70 0.65 1mpqB1 VAL 112 H -0.10 0.55 0.07 -0.55 8.24 8.22 1mpqB1 VAL 112 HA 0.02 0.17 0.80 -0.75 4.13 4.36 1mpqB1 VAL 112 HB 0.06 -0.05 0.12 -0.04 2.12 2.22 1mpqB1 VAL 112 HG13 -0.02 -0.03 -0.15 -0.04 0.97 0.73 1mpqB1 VAL 112 HG23 -0.28 0.03 -0.21 -0.04 0.95 0.46 1mpqB1 HIS 113 H 0.29 0.25 -0.02 -0.55 8.41 8.39 1mpqB1 HIS 113 HA 0.04 0.06 0.12 -0.75 4.63 4.09 1mpqB1 HIS 113 HB2 0.28 0.06 0.03 -0.04 3.26 3.59 1mpqB1 HIS 113 HB3 0.16 -0.03 0.07 -0.04 3.20 3.36 1mpqB1 HIS 113 HD2 0.15 0.00 -0.10 -0.04 6.97 6.97 1mpqB1 HIS 113 HE1 0.24 0.02 -0.17 -0.04 7.75 7.79 1mpqB1 MET 114 H 0.13 0.12 -0.11 -0.55 8.47 8.07 1mpqB1 MET 114 HA -0.05 0.10 0.28 -0.75 4.52 4.09 1mpqB1 MET 114 HB2 0.19 -0.01 -0.07 -0.04 2.15 2.22 1mpqB1 MET 114 HB3 0.14 0.05 0.01 -0.04 2.03 2.18 1mpqB1 MET 114 HG2 0.11 -0.07 -0.06 -0.04 2.63 2.57 1mpqB1 MET 114 HG3 0.09 0.02 -0.18 -0.04 2.56 2.45 1mpqB1 MET 114 HE3 0.31 -0.01 -0.31 -0.04 2.10 2.05 1mpqB1 ILE 115 H -0.05 0.16 -0.29 -0.55 8.25 7.52 1mpqB1 ILE 115 HA -0.20 0.36 1.00 -0.75 4.18 4.58 1mpqB1 ILE 115 HB -0.23 -0.00 -0.07 -0.04 1.89 1.54 1mpqB1 ILE 115 HG12 -0.04 -0.01 -0.04 -0.04 1.49 1.36 1mpqB1 ILE 115 HG13 0.08 -0.01 -0.23 -0.04 1.21 1.01 1mpqB1 ILE 115 HG23 -0.79 -0.03 -0.27 -0.04 0.93 -0.21 1mpqB1 ILE 115 HD13 -0.19 -0.01 -0.17 -0.04 0.88 0.47 1mpqB1 ASP 116 H -0.09 0.29 -0.34 -0.55 8.40 7.72 1mpqB1 ASP 116 HA -0.08 -0.04 0.07 -0.75 4.63 3.82 1mpqB1 ASP 116 HB2 -0.06 -0.01 -0.25 -0.04 2.71 2.35 1mpqB1 ASP 116 HB3 -0.00 0.15 0.17 -0.04 2.70 2.98 1mpqB1 PHE 117 H 0.08 0.17 -0.22 -0.55 8.34 7.82 1mpqB1 PHE 117 HA 0.06 0.27 0.53 -0.75 4.62 4.72 1mpqB1 PHE 117 HB2 0.02 0.08 -0.30 -0.04 3.15 2.91 1mpqB1 PHE 117 HB3 -0.03 -0.15 -0.03 -0.04 3.06 2.81 1mpqB1 PHE 117 HD2 0.07 0.02 -0.19 -0.04 7.28 7.14 1mpqB1 PHE 117 HE2 0.10 0.01 -0.15 -0.04 7.38 7.30 1mpqB1 PHE 117 HZ 0.18 0.05 -0.12 -0.04 7.32 7.38 1mpqB1 TYR 118 H 0.03 0.27 0.06 -0.55 8.29 8.10 1mpqB1 TYR 118 HA -0.27 0.05 0.90 -0.75 4.56 4.48 1mpqB1 TYR 118 HB2 -0.25 0.03 0.06 -0.04 3.06 2.86 1mpqB1 TYR 118 HB3 -0.25 -0.00 -0.20 -0.04 2.98 2.49 1mpqB1 TYR 118 HD2 -0.21 0.06 -0.22 -0.04 7.15 6.74 1mpqB1 TYR 118 HE2 -0.23 0.01 -0.26 -0.04 6.85 6.34 1mpqB1 TYR 119 H -0.63 0.24 -0.02 -0.55 8.29 7.34 1mpqB1 TYR 119 HA -0.42 0.38 0.99 -0.75 4.56 4.76 1mpqB1 TYR 119 HB2 -0.05 0.01 -0.01 -0.04 3.06 2.96 1mpqB1 TYR 119 HB3 -0.22 -0.01 -0.22 -0.04 2.98 2.49 1mpqB1 TYR 119 HD2 -0.06 0.03 -0.31 -0.04 7.15 6.77 1mpqB1 TYR 119 HE2 0.00 0.02 -0.28 -0.04 6.85 6.55 1mpqB1 TRP 120 H -0.18 0.32 -0.12 -0.55 7.97 7.45 1mpqB1 TRP 120 HA -0.10 0.16 0.47 -0.75 4.62 4.40 1mpqB1 TRP 120 HB2 -0.19 0.02 -0.17 -0.04 3.23 2.84 1mpqB1 TRP 120 HB3 -0.46 -0.12 0.17 -0.04 3.23 2.78 1mpqB1 TRP 120 HD1 -0.06 0.14 -0.13 -0.04 7.22 7.13 1mpqB1 TRP 120 HE1 0.00 -0.03 -0.17 -0.04 10.20 9.96 1mpqB1 TRP 120 HE3 -1.11 -0.04 -0.11 -0.04 7.59 6.30 1mpqB1 TRP 120 HZ2 0.05 -0.02 -0.11 -0.04 7.44 7.31 1mpqB1 TRP 120 HZ3 -0.08 -0.03 -0.17 -0.04 7.13 6.82 1mpqB1 TRP 120 HH2 0.04 0.02 -0.24 -0.04 7.19 6.96 1mpqB1 ASP 121 H 0.15 0.81 0.01 -0.55 8.40 8.83 1mpqB1 ASP 121 HA -0.10 0.11 0.59 -0.75 4.63 4.48 1mpqB1 ASP 121 HB2 0.01 0.03 -0.34 -0.04 2.71 2.37 1mpqB1 ASP 121 HB3 -0.07 0.05 -0.07 -0.04 2.70 2.57 1mpqB1 ILE 122 H -0.04 0.24 -0.05 -0.55 8.25 7.85 1mpqB1 ILE 122 HA -0.01 0.19 0.63 -0.75 4.18 4.23 1mpqB1 ILE 122 HB -0.00 0.00 0.01 -0.04 1.89 1.85 1mpqB1 ILE 122 HG12 0.06 0.05 -0.11 -0.04 1.49 1.46 1mpqB1 ILE 122 HG13 0.05 0.02 -0.37 -0.04 1.21 0.86 1mpqB1 ILE 122 HG23 0.10 -0.02 -0.17 -0.04 0.93 0.80 1mpqB1 ILE 122 HD13 0.02 -0.02 -0.18 -0.04 0.88 0.67 1mpqB1 SER 123 H -0.07 0.00 -0.36 -0.55 8.46 7.49 1mpqB1 SER 123 HA 0.05 0.10 0.35 -0.75 4.49 4.24 1mpqB1 SER 123 HB2 0.09 0.10 -0.12 -0.04 3.95 3.97 1mpqB1 SER 123 HB3 0.10 -0.08 0.46 -0.04 3.93 4.36 1mpqB1 GLY 124 H 0.08 0.38 0.32 -0.55 8.43 8.66 1mpqB1 GLY 124 HA2 0.03 0.01 0.34 -0.51 4.01 3.88 1mpqB1 GLY 124 HA3 0.00 0.25 0.60 -0.51 4.01 4.36 1mpqB1 PRO 125 HA 0.06 -0.00 0.41 -0.51 4.44 4.39 1mpqB1 PRO 125 HB2 -0.02 0.01 0.05 -0.04 2.28 2.28 1mpqB1 PRO 125 HB3 0.01 0.01 0.09 -0.04 2.02 2.08 1mpqB1 PRO 125 HG2 -0.01 0.04 0.07 -0.04 2.03 2.10 1mpqB1 PRO 125 HG3 0.02 0.03 0.10 -0.04 2.03 2.14 1mpqB1 PRO 125 HD2 -0.02 0.30 0.33 -0.04 3.68 4.25 1mpqB1 PRO 125 HD3 0.00 0.11 0.28 -0.04 3.65 4.00 1mpqB1 GLY 126 H 0.06 0.32 0.32 -0.55 8.43 8.58 1mpqB1 GLY 126 HA2 -0.12 0.10 0.53 -0.51 4.01 4.01 1mpqB1 GLY 126 HA3 -0.03 0.06 0.59 -0.51 4.01 4.12 1mpqB1 ALA 127 H -0.56 0.53 0.46 -0.55 8.40 8.29 1mpqB1 ALA 127 HA -1.33 0.15 0.56 -0.75 4.34 2.97 1mpqB1 ALA 127 HB3 -0.36 0.01 0.18 -0.04 1.41 1.20 1mpqB1 GLY 128 H -1.08 0.44 0.39 -0.55 8.43 7.64 1mpqB1 GLY 128 HA2 -0.31 0.03 0.46 -0.51 4.01 3.68 1mpqB1 GLY 128 HA3 -0.41 0.11 0.68 -0.51 4.01 3.88 1mpqB1 LEU 129 H 0.01 0.47 0.34 -0.55 8.37 8.64 1mpqB1 LEU 129 HA 0.07 0.20 1.01 -0.75 4.35 4.88 1mpqB1 LEU 129 HB2 0.02 -0.03 0.10 -0.04 1.64 1.70 1mpqB1 LEU 129 HB3 0.07 -0.05 0.30 -0.04 1.64 1.91 1mpqB1 LEU 129 HG 0.09 0.03 -0.12 -0.04 1.64 1.60 1mpqB1 LEU 129 HD13 0.04 0.03 -0.03 -0.04 0.93 0.94 1mpqB1 LEU 129 HD23 0.11 -0.01 0.00 -0.04 0.89 0.95 1mpqB1 GLU 130 H 0.23 0.87 0.33 -0.55 8.60 9.48 1mpqB1 GLU 130 HA 0.21 0.01 0.77 -0.75 4.29 4.53 1mpqB1 GLU 130 HB2 0.43 0.01 -0.08 -0.04 2.09 2.41 1mpqB1 GLU 130 HB3 0.15 -0.03 -0.02 -0.04 1.99 2.05 1mpqB1 GLU 130 HG2 0.03 -0.01 -0.06 -0.04 2.34 2.25 1mpqB1 GLU 130 HG3 0.20 -0.02 -0.06 -0.04 2.34 2.42 1mpqB1 ASN 131 H 0.07 0.05 0.03 -0.55 8.53 8.13 1mpqB1 ASN 131 HA 0.01 -0.01 0.17 -0.75 4.76 4.17 1mpqB1 ASN 131 HB2 0.00 0.01 -0.10 -0.04 2.88 2.75 1mpqB1 ASN 131 HB3 -0.01 0.07 0.12 -0.04 2.79 2.93 1mpqB1 ASN 131 HD21 -0.06 -0.03 -0.06 -0.04 7.03 6.84 1mpqB1 ASN 131 HD22 -0.03 0.03 -0.07 -0.04 7.74 7.63 1mpqB1 ILE 132 H 0.04 0.68 0.03 -0.55 8.25 8.46 1mpqB1 ILE 132 HA 0.04 0.12 0.56 -0.75 4.18 4.15 1mpqB1 ILE 132 HB 0.04 0.03 0.23 -0.04 1.89 2.15 1mpqB1 ILE 132 HG12 0.09 -0.01 -0.05 -0.04 1.49 1.48 1mpqB1 ILE 132 HG13 0.08 -0.00 -0.17 -0.04 1.21 1.07 1mpqB1 ILE 132 HG23 0.05 -0.01 -0.18 -0.04 0.93 0.75 1mpqB1 ILE 132 HD13 0.08 -0.02 -0.04 -0.04 0.88 0.86 1mpqB1 ASP 133 H 0.02 0.29 0.15 -0.55 8.40 8.31 1mpqB1 ASP 133 HA -0.04 0.02 0.61 -0.75 4.63 4.46 1mpqB1 ASP 133 HB2 -0.01 0.09 0.12 -0.04 2.71 2.87 1mpqB1 ASP 133 HB3 0.00 0.03 0.17 -0.04 2.70 2.86 1mpqB1 VAL 134 H -0.14 0.64 0.40 -0.55 8.24 8.59 1mpqB1 VAL 134 HA -0.07 0.18 0.75 -0.75 4.13 4.24 1mpqB1 VAL 134 HB -0.16 -0.01 0.03 -0.04 2.12 1.94 1mpqB1 VAL 134 HG13 -0.88 0.07 -0.09 -0.04 0.97 0.04 1mpqB1 VAL 134 HG23 -0.05 -0.00 0.03 -0.04 0.95 0.89 1mpqB1 GLY 135 H -0.08 0.14 -0.11 -0.55 8.43 7.83 1mpqB1 GLY 135 HA2 0.02 0.04 0.37 -0.51 4.01 3.93 1mpqB1 GLY 135 HA3 0.08 0.16 0.84 -0.51 4.01 4.58 1mpqB1 PHE 136 H 0.22 0.31 0.07 -0.55 8.34 8.39 1mpqB1 PHE 136 HA 0.02 0.10 0.49 -0.75 4.62 4.48 1mpqB1 PHE 136 HB2 0.03 -0.03 0.07 -0.04 3.15 3.18 1mpqB1 PHE 136 HB3 0.03 0.00 0.11 -0.04 3.06 3.16 1mpqB1 PHE 136 HD2 0.03 -0.03 -0.00 -0.04 7.28 7.24 1mpqB1 PHE 136 HE2 0.04 0.01 0.01 -0.04 7.38 7.39 1mpqB1 PHE 136 HZ 0.04 -0.02 -0.01 -0.04 7.32 7.29 1mpqB1 GLY 137 H -0.55 0.13 -0.43 -0.55 8.43 7.03 1mpqB1 GLY 137 HA2 -0.06 0.20 0.30 -0.51 4.01 3.94 1mpqB1 GLY 137 HA3 -0.11 0.08 0.23 -0.51 4.01 3.70 1mpqB1 LYS 138 H -0.05 0.54 0.20 -0.55 8.42 8.55 1mpqB1 LYS 138 HA -0.07 0.26 0.94 -0.75 4.32 4.69 1mpqB1 LYS 138 HB2 -0.03 -0.09 0.07 -0.04 1.87 1.78 1mpqB1 LYS 138 HB3 -0.02 -0.02 -0.14 -0.04 1.79 1.57 1mpqB1 LYS 138 HG2 -0.04 -0.01 -0.17 -0.04 1.46 1.19 1mpqB1 LYS 138 HG3 -0.04 -0.01 -0.09 -0.04 1.46 1.29 1mpqB1 LYS 138 HD2 -0.03 0.08 -0.33 -0.04 1.69 1.38 1mpqB1 LYS 138 HD3 -0.05 -0.06 -0.19 -0.04 1.68 1.34 1mpqB1 LYS 138 HE2 -0.03 0.00 -0.09 -0.04 2.99 2.84 1mpqB1 LYS 138 HE3 -0.03 -0.01 -0.07 -0.04 2.99 2.84 1mpqB1 LEU 139 H -0.03 0.70 0.33 -0.55 8.37 8.83 1mpqB1 LEU 139 HA 0.04 0.26 0.95 -0.75 4.35 4.85 1mpqB1 LEU 139 HB2 -0.01 -0.03 0.06 -0.04 1.64 1.63 1mpqB1 LEU 139 HB3 0.02 0.01 0.15 -0.04 1.64 1.77 1mpqB1 LEU 139 HG 0.08 -0.01 -0.35 -0.04 1.64 1.31 1mpqB1 LEU 139 HD13 0.09 0.07 0.04 -0.04 0.93 1.09 1mpqB1 LEU 139 HD23 0.06 -0.01 -0.05 -0.04 0.89 0.85 1mpqB1 SER 140 H 0.11 0.66 0.44 -0.55 8.46 9.12 1mpqB1 SER 140 HA 0.13 0.26 1.08 -0.75 4.49 5.20 1mpqB1 SER 140 HB2 0.18 -0.01 0.04 -0.04 3.95 4.11 1mpqB1 SER 140 HB3 0.20 -0.04 0.12 -0.04 3.93 4.16 1mpqB1 LEU 141 H 0.15 0.67 0.35 -0.55 8.37 9.00 1mpqB1 LEU 141 HA 0.13 0.30 1.11 -0.75 4.35 5.14 1mpqB1 LEU 141 HB2 0.07 -0.09 0.28 -0.04 1.64 1.85 1mpqB1 LEU 141 HB3 0.07 0.04 0.14 -0.04 1.64 1.85 1mpqB1 LEU 141 HG 0.10 -0.07 -0.29 -0.04 1.64 1.33 1mpqB1 LEU 141 HD13 0.07 -0.00 0.01 -0.04 0.93 0.96 1mpqB1 LEU 141 HD23 0.10 0.05 0.10 -0.04 0.89 1.11 1mpqB1 ALA 142 H 0.09 0.56 0.34 -0.55 8.40 8.84 1mpqB1 ALA 142 HA -0.13 0.21 0.98 -0.75 4.34 4.65 1mpqB1 ALA 142 HB3 -0.18 -0.02 -0.12 -0.04 1.41 1.06 1mpqB1 ALA 143 H -0.22 0.56 0.35 -0.55 8.40 8.55 1mpqB1 ALA 143 HA -0.11 0.37 1.11 -0.75 4.34 4.96 1mpqB1 ALA 143 HB3 0.01 -0.01 0.16 -0.04 1.41 1.53 1mpqB1 THR 144 H -0.19 0.23 0.27 -0.55 8.28 8.05 1mpqB1 THR 144 HA -0.08 0.30 1.11 -0.75 4.39 4.96 1mpqB1 THR 144 HB -0.03 0.04 0.06 -0.04 4.32 4.35 1mpqB1 THR 144 HG23 0.01 -0.03 -0.17 -0.04 1.22 0.99 1mpqB1 ARG 145 H -0.06 0.40 0.20 -0.55 8.46 8.45 1mpqB1 ARG 145 HA -0.13 0.12 1.02 -0.75 4.34 4.59 1mpqB1 ARG 145 HB2 -0.10 0.01 -0.04 -0.04 1.90 1.73 1mpqB1 ARG 145 HB3 -0.07 0.02 -0.01 -0.04 1.80 1.70 1mpqB1 ARG 145 HG2 -0.05 -0.08 -0.08 -0.04 1.67 1.41 1mpqB1 ARG 145 HG3 -0.06 -0.01 -0.46 -0.04 1.67 1.10 1mpqB1 ARG 145 HD2 -0.06 -0.12 -0.05 -0.04 3.22 2.96 1mpqB1 ARG 145 HD3 -0.08 0.40 0.18 -0.04 3.22 3.68 1mpqB1 SER 146 H -0.09 0.58 0.37 -0.55 8.46 8.78 1mpqB1 SER 146 HA -0.05 0.16 0.71 -0.75 4.49 4.56 1mpqB1 SER 146 HB2 -0.06 0.00 0.08 -0.04 3.95 3.94 1mpqB1 SER 146 HB3 -0.06 0.08 -0.02 -0.04 3.93 3.89 1mpqB1 SER 147 H -0.04 0.33 0.19 -0.55 8.46 8.40 1mpqB1 SER 147 HA -0.05 0.07 0.83 -0.75 4.49 4.60 1mpqB1 SER 147 HB2 -0.04 -0.01 -0.01 -0.04 3.95 3.85 1mpqB1 SER 147 HB3 -0.04 -0.02 -0.22 -0.04 3.93 3.60 1mpqB1 GLU 148 H -0.02 0.85 0.39 -0.55 8.60 9.27 1mpqB1 GLU 148 HA -0.01 0.11 0.84 -0.75 4.29 4.47 1mpqB1 GLU 148 HB2 0.02 0.13 0.11 -0.04 2.09 2.31 1mpqB1 GLU 148 HB3 0.00 0.01 0.17 -0.04 1.99 2.13 1mpqB1 GLU 148 HG2 -0.03 0.06 0.04 -0.04 2.34 2.36 1mpqB1 GLU 148 HG3 -0.03 0.14 0.12 -0.04 2.34 2.52 1mpqB1 ALA 149 H 0.03 0.13 0.15 -0.55 8.40 8.16 1mpqB1 ALA 149 HA -0.03 0.05 0.26 -0.75 4.34 3.87 1mpqB1 ALA 149 HB3 -0.01 0.01 0.05 -0.04 1.41 1.42 1mpqB1 GLY 150 H 0.19 0.27 -0.21 -0.55 8.43 8.13 1mpqB1 GLY 150 HA2 0.07 0.09 -1.04 -0.51 4.01 2.62 1mpqB1 GLY 150 HA3 0.20 0.07 -0.00 -0.51 4.01 3.77 1mpqB1 GLY 151 H 0.23 0.03 -0.31 -0.55 8.43 7.83 1mpqB1 GLY 151 HA2 0.12 0.03 0.22 -0.51 4.01 3.87 1mpqB1 GLY 151 HA3 0.07 0.06 0.86 -0.51 4.01 4.49 1mpqB1 SER 152 H 0.15 0.16 0.04 -0.55 8.46 8.26 1mpqB1 SER 152 HA 0.18 0.32 0.83 -0.75 4.49 5.06 1mpqB1 SER 152 HB2 0.10 0.19 -0.25 -0.04 3.95 3.95 1mpqB1 SER 152 HB3 0.21 -0.06 -0.15 -0.04 3.93 3.90 1mpqB1 SER 153 H -0.05 0.62 0.37 -0.55 8.46 8.86 1mpqB1 SER 153 HA -0.43 0.17 1.20 -0.75 4.49 4.68 1mpqB1 SER 153 HB2 -1.76 -0.09 -0.17 -0.04 3.95 1.89 1mpqB1 SER 153 HB3 -0.72 0.04 0.06 -0.04 3.93 3.27 1mpqB1 SER 154 H -0.54 0.17 0.24 -0.55 8.46 7.78 1mpqB1 SER 154 HA -1.52 0.09 0.34 -0.75 4.49 2.65 1mpqB1 SER 154 HB2 -0.24 0.03 0.10 -0.04 3.95 3.80 1mpqB1 SER 154 HB3 -0.29 -0.02 0.13 -0.04 3.93 3.71 1mpqB1 PHE 155 H -0.85 0.12 -0.21 -0.55 8.34 6.85 1mpqB1 PHE 155 HA -0.13 0.21 0.65 -0.75 4.62 4.59 1mpqB1 PHE 155 HB2 -0.08 -0.02 0.03 -0.04 3.15 3.04 1mpqB1 PHE 155 HB3 -0.11 0.06 -0.14 -0.04 3.06 2.82 1mpqB1 PHE 155 HD2 -0.10 0.14 -0.51 -0.04 7.28 6.77 1mpqB1 PHE 155 HE2 -0.07 -0.04 -0.08 -0.04 7.38 7.15 1mpqB1 PHE 155 HZ -0.06 -0.02 -0.03 -0.04 7.32 7.17 1mpqB1 ALA 156 H 0.20 0.15 0.08 -0.55 8.40 8.28 1mpqB1 ALA 156 HA -0.00 0.09 0.48 -0.75 4.34 4.16 1mpqB1 ALA 156 HB3 0.08 0.02 0.09 -0.04 1.41 1.56 1mpqB1 SER 157 H -0.01 0.21 0.22 -0.55 8.46 8.33 1mpqB1 SER 157 HA 0.26 0.20 0.73 -0.75 4.49 4.92 1mpqB1 SER 157 HB2 0.16 0.10 0.03 -0.04 3.95 4.20 1mpqB1 SER 157 HB3 -0.00 0.09 0.02 -0.04 3.93 4.00 1mpqB1 ASN 158 H 0.13 0.07 0.19 -0.55 8.53 8.37 1mpqB1 ASN 158 HA 0.08 0.18 0.65 -0.75 4.76 4.91 1mpqB1 ASN 158 HB2 0.06 -0.01 0.02 -0.04 2.88 2.90 1mpqB1 ASN 158 HB3 0.03 0.02 0.05 -0.04 2.79 2.85 1mpqB1 ASN 158 HD21 0.03 0.03 -0.05 -0.04 7.03 7.00 1mpqB1 ASN 158 HD22 0.04 -0.01 -0.09 -0.04 7.74 7.64 1mpqB1 ASN 159 H 0.15 -0.07 0.14 -0.55 8.53 8.20 1mpqB1 ASN 159 HA 0.00 0.20 0.78 -0.75 4.76 4.98 1mpqB1 ASN 159 HB2 0.06 0.06 0.09 -0.04 2.88 3.04 1mpqB1 ASN 159 HB3 0.12 -0.00 0.14 -0.04 2.79 3.02 1mpqB1 ASN 159 HD21 0.01 0.07 -0.03 -0.04 7.03 7.03 1mpqB1 ASN 159 HD22 0.09 0.05 -0.04 -0.04 7.74 7.80 1mpqB1 ILE 160 H 0.01 0.29 0.14 -0.55 8.25 8.14 1mpqB1 ILE 160 HA 0.10 0.09 0.24 -0.75 4.18 3.87 1mpqB1 ILE 160 HB -0.01 0.07 0.10 -0.04 1.89 2.01 1mpqB1 ILE 160 HG12 -0.02 -0.00 -0.03 -0.04 1.49 1.40 1mpqB1 ILE 160 HG13 -0.22 -0.00 0.01 -0.04 1.21 0.96 1mpqB1 ILE 160 HG23 0.25 -0.01 -0.22 -0.04 0.93 0.91 1mpqB1 ILE 160 HD13 -0.07 0.01 -0.17 -0.04 0.88 0.62 1mpqB1 TYR 161 H 0.23 0.07 -0.32 -0.55 8.29 7.73 1mpqB1 TYR 161 HA 0.15 0.04 0.26 -0.75 4.56 4.25 1mpqB1 TYR 161 HB2 0.12 -0.02 -0.03 -0.04 3.06 3.08 1mpqB1 TYR 161 HB3 0.11 0.08 0.09 -0.04 2.98 3.21 1mpqB1 TYR 161 HD2 0.16 -0.06 -0.06 -0.04 7.15 7.15 1mpqB1 TYR 161 HE2 0.21 0.09 -0.02 -0.04 6.85 7.09 1mpqB1 ASP 162 H 0.28 0.39 -0.91 -0.55 8.40 7.62 1mpqB1 ASP 162 HA 0.05 0.14 0.58 -0.75 4.63 4.64 1mpqB1 ASP 162 HB2 0.03 0.32 0.10 -0.04 2.71 3.11 1mpqB1 ASP 162 HB3 -0.50 -0.04 -0.03 -0.04 2.70 2.09 1mpqB1 TYR 163 H 0.36 0.53 -0.20 -0.55 8.29 8.43 1mpqB1 TYR 163 HA -0.02 0.16 0.34 -0.75 4.56 4.28 1mpqB1 TYR 163 HB2 0.01 0.17 0.15 -0.04 3.06 3.34 1mpqB1 TYR 163 HB3 0.01 -0.11 -0.19 -0.04 2.98 2.65 1mpqB1 TYR 163 HD2 -0.02 0.11 -0.11 -0.04 7.15 7.09 1mpqB1 TYR 163 HE2 -0.05 0.00 -0.54 -0.04 6.85 6.22 1mpqB1 THR 164 H 0.02 0.34 0.04 -0.55 8.28 8.13 1mpqB1 THR 164 HA 0.39 0.23 1.14 -0.75 4.39 5.39 1mpqB1 THR 164 HB -0.09 0.01 0.12 -0.04 4.32 4.32 1mpqB1 THR 164 HG23 0.22 0.00 -0.25 -0.04 1.22 1.15 1mpqB1 ASN 165 H 0.06 0.44 0.24 -0.55 8.53 8.73 1mpqB1 ASN 165 HA 0.02 0.13 0.78 -0.75 4.76 4.93 1mpqB1 ASN 165 HB2 0.16 -0.05 0.04 -0.04 2.88 3.00 1mpqB1 ASN 165 HB3 0.10 0.08 0.03 -0.04 2.79 2.96 1mpqB1 ASN 165 HD21 -0.08 -0.12 0.16 -0.04 7.03 6.95 1mpqB1 ASN 165 HD22 0.00 0.44 0.13 -0.04 7.74 8.28 1mpqB1 GLU 166 H -0.01 0.10 0.17 -0.55 8.60 8.31 1mpqB1 GLU 166 HA -0.00 0.21 -0.05 -0.75 4.29 3.69 1mpqB1 GLU 166 HB2 -0.04 0.05 0.11 -0.04 2.09 2.18 1mpqB1 GLU 166 HB3 -0.04 -0.10 0.04 -0.04 1.99 1.86 1mpqB1 GLU 166 HG2 -0.03 -0.10 -0.24 -0.04 2.34 1.92 1mpqB1 GLU 166 HG3 -0.03 0.21 -0.16 -0.04 2.34 2.33 1mpqB1 THR 167 H 0.00 0.56 0.15 -0.55 8.28 8.44 1mpqB1 THR 167 HA -0.03 0.11 0.73 -0.75 4.39 4.45 1mpqB1 THR 167 HB 0.03 0.04 -0.25 -0.04 4.32 4.11 1mpqB1 THR 167 HG23 0.04 -0.04 -0.31 -0.04 1.22 0.87 1mpqB1 ALA 168 H -0.05 0.26 0.08 -0.55 8.40 8.14 1mpqB1 ALA 168 HA -0.05 0.11 0.97 -0.75 4.34 4.61 1mpqB1 ALA 168 HB3 -0.06 0.06 0.09 -0.04 1.41 1.47 1mpqB1 ASN 169 H -0.07 0.40 0.21 -0.55 8.53 8.52 1mpqB1 ASN 169 HA -0.10 0.17 1.06 -0.75 4.76 5.13 1mpqB1 ASN 169 HB2 -0.10 0.02 0.03 -0.04 2.88 2.79 1mpqB1 ASN 169 HB3 -0.14 -0.04 -0.07 -0.04 2.79 2.50 1mpqB1 ASN 169 HD21 -0.05 -0.14 -0.19 -0.04 7.03 6.60 1mpqB1 ASN 169 HD22 -0.06 -0.01 -0.31 -0.04 7.74 7.32 1mpqB1 ASP 170 H -0.19 0.50 0.39 -0.55 8.40 8.55 1mpqB1 ASP 170 HA -0.27 0.28 1.03 -0.75 4.63 4.91 1mpqB1 ASP 170 HB2 -0.24 -0.05 0.15 -0.04 2.71 2.52 1mpqB1 ASP 170 HB3 -0.71 0.06 0.08 -0.04 2.70 2.10 1mpqB1 VAL 171 H -0.46 0.65 0.32 -0.55 8.24 8.20 1mpqB1 VAL 171 HA -0.43 0.21 0.95 -0.75 4.13 4.11 1mpqB1 VAL 171 HB -0.19 -0.06 0.07 -0.04 2.12 1.90 1mpqB1 VAL 171 HG13 -0.10 0.01 -0.16 -0.04 0.97 0.67 1mpqB1 VAL 171 HG23 -0.19 0.02 -0.17 -0.04 0.95 0.57 1mpqB1 PHE 172 H -0.08 0.39 0.25 -0.55 8.34 8.34 1mpqB1 PHE 172 HA -0.01 0.26 1.18 -0.75 4.62 5.29 1mpqB1 PHE 172 HB2 0.05 -0.03 0.30 -0.04 3.15 3.43 1mpqB1 PHE 172 HB3 0.03 0.03 0.13 -0.04 3.06 3.22 1mpqB1 PHE 172 HD2 0.05 0.09 0.08 -0.04 7.28 7.46 1mpqB1 PHE 172 HE2 -0.01 -0.02 -0.03 -0.04 7.38 7.28 1mpqB1 PHE 172 HZ -0.02 -0.01 -0.04 -0.04 7.32 7.21 1mpqB1 ASP 173 H 0.12 0.79 0.38 -0.55 8.40 9.14 1mpqB1 ASP 173 HA 0.19 0.25 0.98 -0.75 4.63 5.30 1mpqB1 ASP 173 HB2 0.10 -0.04 -0.13 -0.04 2.71 2.61 1mpqB1 ASP 173 HB3 0.09 -0.03 0.06 -0.04 2.70 2.78 1mpqB1 VAL 174 H 0.26 0.35 0.34 -0.55 8.24 8.64 1mpqB1 VAL 174 HA 0.18 0.29 0.97 -0.75 4.13 4.82 1mpqB1 VAL 174 HB 0.22 -0.03 0.24 -0.04 2.12 2.51 1mpqB1 VAL 174 HG13 0.17 -0.00 -0.10 -0.04 0.97 0.99 1mpqB1 VAL 174 HG23 0.16 0.00 -0.08 -0.04 0.95 0.99 1mpqB1 ARG 175 H 0.19 0.51 0.38 -0.55 8.46 8.99 1mpqB1 ARG 175 HA 0.30 0.37 1.25 -0.75 4.34 5.50 1mpqB1 ARG 175 HB2 0.14 -0.06 0.10 -0.04 1.90 2.03 1mpqB1 ARG 175 HB3 0.20 -0.00 0.01 -0.04 1.80 1.96 1mpqB1 ARG 175 HG2 0.39 0.01 -0.09 -0.04 1.67 1.94 1mpqB1 ARG 175 HG3 0.46 -0.00 -0.27 -0.04 1.67 1.83 1mpqB1 ARG 175 HD2 0.14 -0.04 -0.21 -0.04 3.22 3.07 1mpqB1 ARG 175 HD3 0.01 -0.03 -0.12 -0.04 3.22 3.04 1mpqB1 LEU 176 H 0.21 0.65 0.37 -0.55 8.37 9.05 1mpqB1 LEU 176 HA 0.08 0.19 0.80 -0.75 4.35 4.66 1mpqB1 LEU 176 HB2 0.15 0.01 -0.03 -0.04 1.64 1.73 1mpqB1 LEU 176 HB3 0.16 -0.04 0.23 -0.04 1.64 1.96 1mpqB1 LEU 176 HG 0.16 0.00 -0.11 -0.04 1.64 1.66 1mpqB1 LEU 176 HD13 -0.10 0.01 -0.21 -0.04 0.93 0.58 1mpqB1 LEU 176 HD23 0.30 0.00 -0.05 -0.04 0.89 1.10 1mpqB1 ALA 177 H 0.05 0.60 0.25 -0.55 8.40 8.75 1mpqB1 ALA 177 HA 0.11 0.31 1.32 -0.75 4.34 5.32 1mpqB1 ALA 177 HB3 0.05 -0.02 0.05 -0.04 1.41 1.45 1mpqB1 GLN 178 H 0.04 0.12 0.13 -0.55 8.47 8.21 1mpqB1 GLN 178 HA 0.01 0.01 0.34 -0.75 4.36 3.96 1mpqB1 GLN 178 HB2 -0.01 0.03 -0.13 -0.04 2.15 2.00 1mpqB1 GLN 178 HB3 -0.01 0.06 0.25 -0.04 2.02 2.28 1mpqB1 GLN 178 HG2 -0.03 0.01 0.04 -0.04 2.40 2.38 1mpqB1 GLN 178 HG3 -0.03 -0.06 -0.07 -0.04 2.39 2.18 1mpqB1 GLN 178 HE21 -0.05 0.02 -0.02 -0.04 6.97 6.87 1mpqB1 GLN 178 HE22 -0.06 -0.02 -0.02 -0.04 7.69 7.55 1mpqB1 MET 179 H 0.08 0.25 -0.14 -0.55 8.47 8.11 1mpqB1 MET 179 HA 0.11 0.45 0.84 -0.75 4.52 5.16 1mpqB1 MET 179 HB2 0.13 -0.02 0.22 -0.04 2.15 2.44 1mpqB1 MET 179 HB3 0.16 -0.00 -0.02 -0.04 2.03 2.12 1mpqB1 MET 179 HG2 0.32 0.03 -0.18 -0.04 2.63 2.76 1mpqB1 MET 179 HG3 0.14 -0.04 -0.18 -0.04 2.56 2.44 1mpqB1 MET 179 HE3 0.29 -0.02 -0.08 -0.04 2.10 2.26 1mpqB1 GLU 180 H 0.08 0.25 0.16 -0.55 8.60 8.55 1mpqB1 GLU 180 HA 0.05 0.18 0.82 -0.75 4.29 4.59 1mpqB1 GLU 180 HB2 0.05 -0.02 0.22 -0.04 2.09 2.29 1mpqB1 GLU 180 HB3 0.04 0.09 0.17 -0.04 1.99 2.26 1mpqB1 GLU 180 HG2 0.02 -0.05 0.05 -0.04 2.34 2.32 1mpqB1 GLU 180 HG3 0.02 -0.02 -0.06 -0.04 2.34 2.24 1mpqB1 ILE 181 H 0.10 0.27 -0.01 -0.55 8.25 8.05 1mpqB1 ILE 181 HA 0.07 -0.00 0.29 -0.75 4.18 3.78 1mpqB1 ILE 181 HB 0.19 -0.01 -0.05 -0.04 1.89 1.98 1mpqB1 ILE 181 HG12 0.12 0.01 -0.01 -0.04 1.49 1.57 1mpqB1 ILE 181 HG13 0.12 -0.01 -0.03 -0.04 1.21 1.25 1mpqB1 ILE 181 HG23 0.07 -0.00 -0.10 -0.04 0.93 0.86 1mpqB1 ILE 181 HD13 0.07 -0.00 -0.03 -0.04 0.88 0.88 1mpqB1 ASN 182 H 0.09 0.33 -0.35 -0.55 8.53 8.05 1mpqB1 ASN 182 HA 0.05 0.19 0.77 -0.75 4.76 5.01 1mpqB1 ASN 182 HB2 0.06 0.03 0.11 -0.04 2.88 3.04 1mpqB1 ASN 182 HB3 0.08 0.03 -0.39 -0.04 2.79 2.46 1mpqB1 ASN 182 HD21 0.16 -0.04 -0.22 -0.04 7.03 6.88 1mpqB1 ASN 182 HD22 0.08 0.13 -0.09 -0.04 7.74 7.82 1mpqB1 PRO 183 HA 0.03 0.05 0.68 -0.51 4.44 4.69 1mpqB1 PRO 183 HB2 0.03 0.03 0.08 -0.04 2.28 2.38 1mpqB1 PRO 183 HB3 0.03 0.03 0.15 -0.04 2.02 2.19 1mpqB1 PRO 183 HG2 0.04 0.02 0.20 -0.04 2.03 2.25 1mpqB1 PRO 183 HG3 0.03 0.04 0.12 -0.04 2.03 2.18 1mpqB1 PRO 183 HD2 0.04 0.11 0.24 -0.04 3.68 4.04 1mpqB1 PRO 183 HD3 0.03 0.15 0.15 -0.04 3.65 3.94 1mpqB1 GLY 184 H 0.03 0.21 0.26 -0.55 8.43 8.38 1mpqB1 GLY 184 HA2 0.02 -0.01 0.40 -0.51 4.01 3.90 1mpqB1 GLY 184 HA3 0.04 0.15 0.66 -0.51 4.01 4.35 1mpqB1 GLY 185 H 0.04 0.34 -0.57 -0.55 8.43 7.70 1mpqB1 GLY 185 HA2 -0.15 0.48 1.24 -0.51 4.01 5.07 1mpqB1 GLY 185 HA3 0.05 -0.04 0.16 -0.51 4.01 3.67 1mpqB1 THR 186 H -0.27 0.58 0.44 -0.55 8.28 8.48 1mpqB1 THR 186 HA 0.01 0.27 1.00 -0.75 4.39 4.91 1mpqB1 THR 186 HB -0.02 -0.10 -0.06 -0.04 4.32 4.11 1mpqB1 THR 186 HG23 0.00 -0.01 -0.14 -0.04 1.22 1.03 1mpqB1 LEU 187 H 0.07 0.53 0.39 -0.55 8.37 8.82 1mpqB1 LEU 187 HA 0.15 0.28 1.21 -0.75 4.35 5.24 1mpqB1 LEU 187 HB2 0.20 -0.01 -0.06 -0.04 1.64 1.73 1mpqB1 LEU 187 HB3 0.13 -0.02 0.15 -0.04 1.64 1.86 1mpqB1 LEU 187 HG 0.15 0.06 -0.29 -0.04 1.64 1.51 1mpqB1 LEU 187 HD13 0.18 0.02 -0.01 -0.04 0.93 1.08 1mpqB1 LEU 187 HD23 0.11 -0.01 -0.07 -0.04 0.89 0.88 1mpqB1 GLU 188 H 0.17 0.74 0.48 -0.55 8.60 9.45 1mpqB1 GLU 188 HA 0.17 0.37 1.26 -0.75 4.29 5.33 1mpqB1 GLU 188 HB2 0.19 -0.12 0.08 -0.04 2.09 2.20 1mpqB1 GLU 188 HB3 0.31 -0.06 0.16 -0.04 1.99 2.36 1mpqB1 GLU 188 HG2 0.48 0.01 -0.29 -0.04 2.34 2.50 1mpqB1 GLU 188 HG3 0.24 0.09 -0.08 -0.04 2.34 2.55 1mpqB1 LEU 189 H 0.20 0.57 0.44 -0.55 8.37 9.04 1mpqB1 LEU 189 HA 0.11 0.36 1.18 -0.75 4.35 5.25 1mpqB1 LEU 189 HB2 0.16 -0.02 0.21 -0.04 1.64 1.94 1mpqB1 LEU 189 HB3 0.15 0.02 0.05 -0.04 1.64 1.82 1mpqB1 LEU 189 HG 0.09 0.03 0.08 -0.04 1.64 1.80 1mpqB1 LEU 189 HD13 0.10 -0.00 -0.05 -0.04 0.93 0.93 1mpqB1 LEU 189 HD23 0.10 -0.01 -0.02 -0.04 0.89 0.92 1mpqB1 GLY 190 H 0.04 0.59 0.45 -0.55 8.43 8.97 1mpqB1 GLY 190 HA2 0.35 0.38 1.23 -0.51 4.01 5.45 1mpqB1 GLY 190 HA3 0.51 -0.08 0.39 -0.51 4.01 4.32 1mpqB1 VAL 191 H 0.31 0.56 0.42 -0.55 8.24 8.98 1mpqB1 VAL 191 HA 0.24 0.20 1.09 -0.75 4.13 4.91 1mpqB1 VAL 191 HB 0.32 -0.02 0.20 -0.04 2.12 2.58 1mpqB1 VAL 191 HG13 0.58 -0.00 -0.08 -0.04 0.97 1.43 1mpqB1 VAL 191 HG23 0.46 -0.01 -0.07 -0.04 0.95 1.29 1mpqB1 ASP 192 H 0.03 0.72 0.40 -0.55 8.40 9.00 1mpqB1 ASP 192 HA 0.11 0.37 1.15 -0.75 4.63 5.50 1mpqB1 ASP 192 HB2 0.00 -0.08 0.15 -0.04 2.71 2.74 1mpqB1 ASP 192 HB3 -0.02 0.02 -0.04 -0.04 2.70 2.62 1mpqB1 TYR 193 H 0.00 0.48 0.31 -0.55 8.29 8.53 1mpqB1 TYR 193 HA -0.93 0.27 1.21 -0.75 4.56 4.36 1mpqB1 TYR 193 HB2 -1.19 0.01 0.06 -0.04 3.06 1.90 1mpqB1 TYR 193 HB3 -0.20 -0.00 0.26 -0.04 2.98 3.00 1mpqB1 TYR 193 HD2 -1.07 0.04 0.08 -0.04 7.15 6.15 1mpqB1 TYR 193 HE2 -0.09 -0.04 -0.03 -0.04 6.85 6.65 1mpqB1 GLY 194 H -0.68 0.27 0.11 -0.55 8.43 7.58 1mpqB1 GLY 194 HA2 -0.47 0.46 1.10 -0.51 4.01 4.59 1mpqB1 GLY 194 HA3 -0.37 -0.09 0.23 -0.51 4.01 3.26 1mpqB1 ARG 195 H -0.32 0.50 0.38 -0.55 8.46 8.47 1mpqB1 ARG 195 HA -0.24 0.13 0.96 -0.75 4.34 4.44 1mpqB1 ARG 195 HB2 -0.04 0.07 0.02 -0.04 1.90 1.90 1mpqB1 ARG 195 HB3 -0.33 0.01 -0.20 -0.04 1.80 1.23 1mpqB1 ARG 195 HG2 0.01 0.01 0.02 -0.04 1.67 1.67 1mpqB1 ARG 195 HG3 -0.04 -0.05 -0.17 -0.04 1.67 1.37 1mpqB1 ARG 195 HD2 0.24 -0.01 -0.07 -0.04 3.22 3.34 1mpqB1 ARG 195 HD3 0.20 -0.01 -0.07 -0.04 3.22 3.30 1mpqB1 ALA 196 H -0.07 0.56 0.26 -0.55 8.40 8.60 1mpqB1 ALA 196 HA -0.07 0.03 0.58 -0.75 4.34 4.12 1mpqB1 ALA 196 HB3 -0.03 -0.06 0.01 -0.04 1.41 1.29 1mpqB1 ASN 197 H -0.05 0.99 0.35 -0.55 8.53 9.28 1mpqB1 ASN 197 HA -0.00 0.09 0.77 -0.75 4.76 4.86 1mpqB1 ASN 197 HB2 -0.02 -0.03 -0.03 -0.04 2.88 2.75 1mpqB1 ASN 197 HB3 -0.04 0.10 0.18 -0.04 2.79 2.99 1mpqB1 ASN 197 HD21 -0.00 -0.02 -0.07 -0.04 7.03 6.90 1mpqB1 ASN 197 HD22 -0.02 0.00 -0.06 -0.04 7.74 7.61 1mpqB1 LEU 198 H 0.00 0.17 0.02 -0.55 8.37 8.02 1mpqB1 LEU 198 HA -0.04 0.03 0.46 -0.75 4.35 4.05 1mpqB1 LEU 198 HB2 0.03 0.01 0.02 -0.04 1.64 1.67 1mpqB1 LEU 198 HB3 0.06 0.09 -0.10 -0.04 1.64 1.66 1mpqB1 LEU 198 HG 0.02 -0.06 -0.24 -0.04 1.64 1.32 1mpqB1 LEU 198 HD13 0.05 0.02 -0.11 -0.04 0.93 0.86 1mpqB1 LEU 198 HD23 0.06 -0.01 -0.28 -0.04 0.89 0.62 1mpqB1 ARG 199 H -0.21 0.07 0.10 -0.55 8.46 7.87 1mpqB1 ARG 199 HA -0.12 0.07 0.40 -0.75 4.34 3.93 1mpqB1 ARG 199 HB2 -0.97 -0.05 0.03 -0.04 1.90 0.88 1mpqB1 ARG 199 HB3 -0.37 0.13 -0.02 -0.04 1.80 1.50 1mpqB1 ARG 199 HG2 -0.20 -0.01 0.06 -0.04 1.67 1.49 1mpqB1 ARG 199 HG3 -0.29 0.00 0.04 -0.04 1.67 1.39 1mpqB1 ARG 199 HD2 -0.25 0.00 0.00 -0.04 3.22 2.93 1mpqB1 ARG 199 HD3 -0.74 -0.00 -0.01 -0.04 3.22 2.42 1mpqB1 ASP 200 H -0.02 0.09 0.14 -0.55 8.40 8.06 1mpqB1 ASP 200 HA 0.05 0.04 0.43 -0.75 4.63 4.39 1mpqB1 ASP 200 HB2 0.02 0.00 0.16 -0.04 2.71 2.85 1mpqB1 ASP 200 HB3 0.05 0.00 0.12 -0.04 2.70 2.83 1mpqB1 ASN 201 H 0.09 0.11 0.21 -0.55 8.53 8.39 1mpqB1 ASN 201 HA 0.08 -0.02 0.34 -0.75 4.76 4.40 1mpqB1 ASN 201 HB2 0.14 0.24 0.09 -0.04 2.88 3.31 1mpqB1 ASN 201 HB3 0.03 0.02 0.21 -0.04 2.79 3.01 1mpqB1 ASN 201 HD21 0.04 -0.04 -0.06 -0.04 7.03 6.93 1mpqB1 ASN 201 HD22 0.07 0.06 -0.08 -0.04 7.74 7.74 1mpqB1 TYR 202 H 0.30 0.43 -0.24 -0.55 8.29 8.24 1mpqB1 TYR 202 HA -0.04 0.42 0.97 -0.75 4.56 5.15 1mpqB1 TYR 202 HB2 -0.01 -0.05 -0.03 -0.04 3.06 2.93 1mpqB1 TYR 202 HB3 -0.03 -0.10 -0.04 -0.04 2.98 2.77 1mpqB1 TYR 202 HD2 -0.03 -0.02 -0.52 -0.04 7.15 6.54 1mpqB1 TYR 202 HE2 -0.02 0.01 -0.09 -0.04 6.85 6.71 1mpqB1 ARG 203 H 0.00 0.36 0.31 -0.55 8.46 8.59 1mpqB1 ARG 203 HA 0.08 0.17 0.92 -0.75 4.34 4.76 1mpqB1 ARG 203 HB2 -0.00 0.01 -0.08 -0.04 1.90 1.78 1mpqB1 ARG 203 HB3 0.12 0.14 -0.04 -0.04 1.80 1.98 1mpqB1 ARG 203 HG2 0.05 0.01 -0.03 -0.04 1.67 1.66 1mpqB1 ARG 203 HG3 0.03 0.05 -0.41 -0.04 1.67 1.29 1mpqB1 ARG 203 HD2 0.03 -0.07 -0.16 -0.04 3.22 2.97 1mpqB1 ARG 203 HD3 0.06 0.03 -0.06 -0.04 3.22 3.22 1mpqB1 LEU 204 H 0.09 0.17 0.18 -0.55 8.37 8.26 1mpqB1 LEU 204 HA 0.16 0.27 0.94 -0.75 4.35 4.97 1mpqB1 LEU 204 HB2 0.02 0.03 0.08 -0.04 1.64 1.73 1mpqB1 LEU 204 HB3 -0.01 0.01 0.17 -0.04 1.64 1.76 1mpqB1 LEU 204 HG 0.04 -0.02 -0.08 -0.04 1.64 1.54 1mpqB1 LEU 204 HD13 -0.01 -0.00 -0.06 -0.04 0.93 0.82 1mpqB1 LEU 204 HD23 0.05 -0.00 -0.10 -0.04 0.89 0.80 1mpqB1 VAL 205 H -0.21 0.19 0.18 -0.55 8.24 7.85 1mpqB1 VAL 205 HA -0.55 0.03 0.29 -0.75 4.13 3.15 1mpqB1 VAL 205 HB -0.34 0.07 0.17 -0.04 2.12 1.98 1mpqB1 VAL 205 HG13 -0.20 -0.04 -0.09 -0.04 0.97 0.60 1mpqB1 VAL 205 HG23 -0.94 -0.01 -0.01 -0.04 0.95 -0.05 1mpqB1 ASP 206 H -0.14 0.09 0.15 -0.55 8.40 7.95 1mpqB1 ASP 206 HA -0.03 0.10 0.62 -0.75 4.63 4.57 1mpqB1 ASP 206 HB2 -0.04 -0.01 0.19 -0.04 2.71 2.81 1mpqB1 ASP 206 HB3 -0.04 0.01 0.08 -0.04 2.70 2.70 1mpqB1 GLY 207 H -0.02 0.18 0.16 -0.55 8.43 8.20 1mpqB1 GLY 207 HA2 -0.02 0.02 0.32 -0.51 4.01 3.82 1mpqB1 GLY 207 HA3 -0.04 0.09 0.38 -0.51 4.01 3.93 1mpqB1 ALA 208 H -0.06 0.28 -0.64 -0.55 8.40 7.43 1mpqB1 ALA 208 HA -0.09 -0.06 0.27 -0.75 4.34 3.71 1mpqB1 ALA 208 HB3 -0.06 0.02 0.08 -0.04 1.41 1.41 1mpqB1 SER 209 H -0.07 0.01 0.13 -0.55 8.46 7.99 1mpqB1 SER 209 HA -0.00 0.12 0.50 -0.75 4.49 4.36 1mpqB1 SER 209 HB2 0.00 -0.02 0.07 -0.04 3.95 3.96 1mpqB1 SER 209 HB3 -0.04 -0.13 0.07 -0.04 3.93 3.79 1mpqB1 LYS 210 H -0.03 0.60 0.05 -0.55 8.42 8.49 1mpqB1 LYS 210 HA -0.02 -0.04 0.44 -0.75 4.32 3.95 1mpqB1 LYS 210 HB2 0.03 0.20 0.19 -0.04 1.87 2.24 1mpqB1 LYS 210 HB3 0.02 -0.04 0.09 -0.04 1.79 1.82 1mpqB1 LYS 210 HG2 0.00 -0.07 -0.04 -0.04 1.46 1.32 1mpqB1 LYS 210 HG3 0.00 0.21 -0.32 -0.04 1.46 1.32 1mpqB1 LYS 210 HD2 0.03 0.03 -0.02 -0.04 1.69 1.69 1mpqB1 LYS 210 HD3 0.03 -0.02 0.00 -0.04 1.68 1.65 1mpqB1 LYS 210 HE2 0.02 -0.06 -0.00 -0.04 2.99 2.91 1mpqB1 LYS 210 HE3 0.02 0.05 -0.02 -0.04 2.99 3.00 1mpqB1 ASP 211 H 0.02 0.56 0.25 -0.55 8.40 8.68 1mpqB1 ASP 211 HA -0.16 0.13 1.00 -0.75 4.63 4.84 1mpqB1 ASP 211 HB2 -0.29 0.15 0.33 -0.04 2.71 2.86 1mpqB1 ASP 211 HB3 -0.03 -0.07 0.02 -0.04 2.70 2.57 1mpqB1 GLY 212 H -0.38 0.53 0.38 -0.55 8.43 8.42 1mpqB1 GLY 212 HA2 0.14 0.05 0.40 -0.51 4.01 4.09 1mpqB1 GLY 212 HA3 -0.03 0.04 0.59 -0.51 4.01 4.09 1mpqB1 TRP 213 H 0.18 0.22 0.38 -0.55 7.97 8.20 1mpqB1 TRP 213 HA -0.10 0.34 1.11 -0.75 4.62 5.22 1mpqB1 TRP 213 HB2 -0.05 -0.08 0.10 -0.04 3.23 3.16 1mpqB1 TRP 213 HB3 -0.94 0.09 0.01 -0.04 3.23 2.35 1mpqB1 TRP 213 HD1 0.16 -0.10 -0.19 -0.04 7.22 7.05 1mpqB1 TRP 213 HE1 0.19 -0.02 -0.05 -0.04 10.20 10.28 1mpqB1 TRP 213 HE3 -0.42 0.05 0.04 -0.04 7.59 7.22 1mpqB1 TRP 213 HZ2 -0.19 -0.02 -0.01 -0.04 7.44 7.19 1mpqB1 TRP 213 HZ3 0.15 -0.01 -0.07 -0.04 7.13 7.17 1mpqB1 TRP 213 HH2 -0.05 -0.00 -0.01 -0.04 7.19 7.08 1mpqB1 LEU 214 H -0.17 0.64 0.40 -0.55 8.37 8.69 1mpqB1 LEU 214 HA -0.08 0.19 0.95 -0.75 4.35 4.65 1mpqB1 LEU 214 HB2 -0.07 -0.05 -0.09 -0.04 1.64 1.39 1mpqB1 LEU 214 HB3 -0.07 -0.04 0.07 -0.04 1.64 1.56 1mpqB1 LEU 214 HG -0.20 0.02 -0.32 -0.04 1.64 1.10 1mpqB1 LEU 214 HD13 -0.07 0.02 -0.17 -0.04 0.93 0.66 1mpqB1 LEU 214 HD23 -0.08 -0.01 -0.28 -0.04 0.89 0.48 1mpqB1 PHE 215 H 0.10 0.37 0.23 -0.55 8.34 8.48 1mpqB1 PHE 215 HA 0.06 0.23 1.06 -0.75 4.62 5.20 1mpqB1 PHE 215 HB2 0.12 -0.01 0.25 -0.04 3.15 3.47 1mpqB1 PHE 215 HB3 0.04 0.05 0.12 -0.04 3.06 3.23 1mpqB1 PHE 215 HD2 0.24 0.10 0.11 -0.04 7.28 7.68 1mpqB1 PHE 215 HE2 0.05 -0.01 -0.01 -0.04 7.38 7.36 1mpqB1 PHE 215 HZ -0.85 -0.01 -0.01 -0.04 7.32 6.40 1mpqB1 THR 216 H -0.08 0.51 0.31 -0.55 8.28 8.48 1mpqB1 THR 216 HA -0.20 0.31 1.20 -0.75 4.39 4.95 1mpqB1 THR 216 HB -1.23 -0.08 0.04 -0.04 4.32 3.01 1mpqB1 THR 216 HG23 -0.75 0.00 -0.18 -0.04 1.22 0.25 1mpqB1 ALA 217 H -0.10 0.43 0.32 -0.55 8.40 8.50 1mpqB1 ALA 217 HA 0.05 0.33 1.11 -0.75 4.34 5.08 1mpqB1 ALA 217 HB3 0.05 0.00 0.14 -0.04 1.41 1.57 1mpqB1 GLU 218 H 0.15 0.59 0.39 -0.55 8.60 9.18 1mpqB1 GLU 218 HA 0.15 0.34 1.23 -0.75 4.29 5.25 1mpqB1 GLU 218 HB2 0.28 -0.04 -0.04 -0.04 2.09 2.25 1mpqB1 GLU 218 HB3 0.31 -0.07 0.11 -0.04 1.99 2.30 1mpqB1 GLU 218 HG2 0.24 -0.00 -0.20 -0.04 2.34 2.33 1mpqB1 GLU 218 HG3 0.26 0.02 -0.06 -0.04 2.34 2.52 1mpqB1 HIS 219 H 0.30 0.50 0.36 -0.55 8.41 9.02 1mpqB1 HIS 219 HA 0.13 0.27 1.26 -0.75 4.63 5.53 1mpqB1 HIS 219 HB2 0.15 -0.01 0.06 -0.04 3.26 3.43 1mpqB1 HIS 219 HB3 0.23 -0.00 0.24 -0.04 3.20 3.63 1mpqB1 HIS 219 HD2 0.08 -0.05 -0.11 -0.04 6.97 6.84 1mpqB1 HIS 219 HE1 0.06 -0.02 -0.18 -0.04 7.75 7.56 1mpqB1 THR 220 H -0.18 0.32 0.25 -0.55 8.28 8.13 1mpqB1 THR 220 HA 0.06 0.32 1.22 -0.75 4.39 5.24 1mpqB1 THR 220 HB -0.09 -0.03 0.11 -0.04 4.32 4.27 1mpqB1 THR 220 HG23 -0.03 0.00 -0.07 -0.04 1.22 1.09 1mpqB1 GLN 221 H 0.12 0.65 0.44 -0.55 8.47 9.13 1mpqB1 GLN 221 HA -0.02 0.31 1.03 -0.75 4.36 4.93 1mpqB1 GLN 221 HB2 0.33 -0.03 -0.08 -0.04 2.15 2.34 1mpqB1 GLN 221 HB3 0.18 -0.03 0.12 -0.04 2.02 2.25 1mpqB1 GLN 221 HG2 0.13 -0.06 -0.12 -0.04 2.40 2.32 1mpqB1 GLN 221 HG3 0.10 0.09 -0.43 -0.04 2.39 2.11 1mpqB1 GLN 221 HE21 0.07 0.17 0.12 -0.04 6.97 7.29 1mpqB1 GLN 221 HE22 0.07 0.24 0.06 -0.04 7.69 8.02 1mpqB1 SER 222 H 0.04 0.61 0.33 -0.55 8.46 8.89 1mpqB1 SER 222 HA 0.12 0.14 0.74 -0.75 4.49 4.73 1mpqB1 SER 222 HB2 0.04 0.02 0.21 -0.04 3.95 4.17 1mpqB1 SER 222 HB3 0.04 -0.05 0.28 -0.04 3.93 4.16 1mpqB1 VAL 223 H 0.11 0.58 0.20 -0.55 8.24 8.57 1mpqB1 VAL 223 HA 0.06 0.15 0.85 -0.75 4.13 4.43 1mpqB1 VAL 223 HB 0.08 0.02 -0.21 -0.04 2.12 1.96 1mpqB1 VAL 223 HG13 0.05 0.00 -0.15 -0.04 0.97 0.83 1mpqB1 VAL 223 HG23 0.08 0.02 -0.43 -0.04 0.95 0.58 1mpqB1 LEU 224 H 0.05 0.18 0.15 -0.55 8.37 8.20 1mpqB1 LEU 224 HA 0.04 0.02 0.40 -0.75 4.35 4.07 1mpqB1 LEU 224 HB2 0.06 -0.01 -0.11 -0.04 1.64 1.54 1mpqB1 LEU 224 HB3 0.05 0.36 0.36 -0.04 1.64 2.38 1mpqB1 LEU 224 HG 0.03 -0.06 0.08 -0.04 1.64 1.65 1mpqB1 LEU 224 HD13 0.01 0.01 -0.01 -0.04 0.93 0.90 1mpqB1 LEU 224 HD23 0.02 0.02 0.13 -0.04 0.89 1.02 1mpqB1 LYS 225 H 0.06 0.02 -0.34 -0.55 8.42 7.61 1mpqB1 LYS 225 HA 0.07 -0.01 0.28 -0.75 4.32 3.90 1mpqB1 LYS 225 HB2 0.07 0.15 0.09 -0.04 1.87 2.14 1mpqB1 LYS 225 HB3 0.07 -0.01 0.21 -0.04 1.79 2.01 1mpqB1 LYS 225 HG2 0.05 0.00 0.01 -0.04 1.46 1.47 1mpqB1 LYS 225 HG3 0.05 -0.10 -0.22 -0.04 1.46 1.15 1mpqB1 LYS 225 HD2 0.05 0.04 -0.06 -0.04 1.69 1.68 1mpqB1 LYS 225 HD3 0.05 0.01 0.01 -0.04 1.68 1.71 1mpqB1 LYS 225 HE2 0.04 -0.00 -0.01 -0.04 2.99 2.97 1mpqB1 LYS 225 HE3 0.04 -0.04 -0.03 -0.04 2.99 2.92 1mpqB1 GLY 226 H 0.09 0.65 -0.07 -0.55 8.43 8.56 1mpqB1 GLY 226 HA2 0.19 0.01 0.66 -0.51 4.01 4.36 1mpqB1 GLY 226 HA3 0.11 0.17 0.43 -0.51 4.01 4.21 1mpqB1 PHE 227 H -0.24 0.50 0.48 -0.55 8.34 8.53 1mpqB1 PHE 227 HA 0.06 0.19 1.02 -0.75 4.62 5.13 1mpqB1 PHE 227 HB2 0.00 -0.04 0.11 -0.04 3.15 3.19 1mpqB1 PHE 227 HB3 0.00 0.03 -0.16 -0.04 3.06 2.89 1mpqB1 PHE 227 HD2 -0.02 -0.00 -0.18 -0.04 7.28 7.04 1mpqB1 PHE 227 HE2 -0.07 0.01 -0.06 -0.04 7.38 7.22 1mpqB1 PHE 227 HZ 0.23 -0.02 -0.07 -0.04 7.32 7.41 1mpqB1 ASN 228 H 0.32 0.37 0.34 -0.55 8.53 9.02 1mpqB1 ASN 228 HA -0.05 0.15 0.97 -0.75 4.76 5.08 1mpqB1 ASN 228 HB2 0.17 0.05 -0.14 -0.04 2.88 2.92 1mpqB1 ASN 228 HB3 0.16 0.01 0.06 -0.04 2.79 2.98 1mpqB1 ASN 228 HD21 0.29 -0.02 -0.11 -0.04 7.03 7.15 1mpqB1 ASN 228 HD22 0.46 -0.02 -0.11 -0.04 7.74 8.02 1mpqB1 LYS 229 H -0.01 0.81 0.50 -0.55 8.42 9.16 1mpqB1 LYS 229 HA 0.20 0.38 1.15 -0.75 4.32 5.30 1mpqB1 LYS 229 HB2 -0.14 -0.07 0.08 -0.04 1.87 1.70 1mpqB1 LYS 229 HB3 0.18 -0.03 0.01 -0.04 1.79 1.91 1mpqB1 LYS 229 HG2 0.31 -0.09 -0.19 -0.04 1.46 1.45 1mpqB1 LYS 229 HG3 -0.13 -0.01 -0.02 -0.04 1.46 1.26 1mpqB1 LYS 229 HD2 0.19 -0.02 -0.08 -0.04 1.69 1.74 1mpqB1 LYS 229 HD3 0.04 0.01 -0.10 -0.04 1.68 1.59 1mpqB1 LYS 229 HE2 -0.75 -0.01 -0.09 -0.04 2.99 2.11 1mpqB1 LYS 229 HE3 -0.17 -0.00 -0.06 -0.04 2.99 2.72 1mpqB1 PHE 230 H 0.33 0.43 0.36 -0.55 8.34 8.91 1mpqB1 PHE 230 HA 0.11 0.28 1.19 -0.75 4.62 5.44 1mpqB1 PHE 230 HB2 0.11 -0.01 0.03 -0.04 3.15 3.25 1mpqB1 PHE 230 HB3 0.13 -0.04 0.25 -0.04 3.06 3.36 1mpqB1 PHE 230 HD2 0.05 -0.05 -0.01 -0.04 7.28 7.23 1mpqB1 PHE 230 HE2 0.02 -0.03 -0.07 -0.04 7.38 7.25 1mpqB1 PHE 230 HZ 0.01 -0.03 -0.03 -0.04 7.32 7.23 1mpqB1 VAL 231 H -0.39 0.86 0.42 -0.55 8.24 8.58 1mpqB1 VAL 231 HA -0.12 0.43 1.28 -0.75 4.13 4.96 1mpqB1 VAL 231 HB -0.32 -0.08 0.03 -0.04 2.12 1.70 1mpqB1 VAL 231 HG13 -0.11 0.01 -0.12 -0.04 0.97 0.71 1mpqB1 VAL 231 HG23 -0.04 -0.02 -0.17 -0.04 0.95 0.68 1mpqB1 VAL 232 H -0.14 0.43 0.34 -0.55 8.24 8.33 1mpqB1 VAL 232 HA -0.16 0.27 1.01 -0.75 4.13 4.49 1mpqB1 VAL 232 HB -0.02 -0.03 0.21 -0.04 2.12 2.23 1mpqB1 VAL 232 HG13 0.01 -0.00 -0.03 -0.04 0.97 0.91 1mpqB1 VAL 232 HG23 -0.13 -0.01 -0.09 -0.04 0.95 0.68 1mpqB1 GLN 233 H -0.05 0.67 0.46 -0.55 8.47 9.01 1mpqB1 GLN 233 HA -0.02 0.44 1.18 -0.75 4.36 5.21 1mpqB1 GLN 233 HB2 -0.06 -0.04 0.09 -0.04 2.15 2.11 1mpqB1 GLN 233 HB3 -0.06 -0.04 0.01 -0.04 2.02 1.89 1mpqB1 GLN 233 HG2 -0.28 -0.02 -0.01 -0.04 2.40 2.06 1mpqB1 GLN 233 HG3 -0.15 -0.10 -0.24 -0.04 2.39 1.85 1mpqB1 GLN 233 HE21 -0.04 0.50 0.07 -0.04 6.97 7.47 1mpqB1 GLN 233 HE22 -0.59 -0.13 -0.12 -0.04 7.69 6.81 1mpqB1 TYR 234 H 0.16 0.41 0.33 -0.55 8.29 8.64 1mpqB1 TYR 234 HA 0.06 0.29 1.03 -0.75 4.56 5.18 1mpqB1 TYR 234 HB2 0.04 0.03 -0.00 -0.04 3.06 3.09 1mpqB1 TYR 234 HB3 0.17 -0.05 0.20 -0.04 2.98 3.26 1mpqB1 TYR 234 HD2 0.19 -0.04 0.05 -0.04 7.15 7.31 1mpqB1 TYR 234 HE2 -0.13 -0.05 -0.05 -0.04 6.85 6.59 1mpqB1 ALA 235 H -0.26 0.40 0.31 -0.55 8.40 8.30 1mpqB1 ALA 235 HA -0.06 0.43 1.37 -0.75 4.34 5.33 1mpqB1 ALA 235 HB3 -0.05 -0.06 -0.10 -0.04 1.41 1.16 1mpqB1 THR 236 H 0.03 0.40 0.34 -0.55 8.28 8.51 1mpqB1 THR 236 HA 0.06 0.25 1.14 -0.75 4.39 5.08 1mpqB1 THR 236 HB 0.29 0.04 0.23 -0.04 4.32 4.84 1mpqB1 THR 236 HG23 0.33 -0.04 -0.00 -0.04 1.22 1.47 1mpqB1 ASP 237 H 0.15 0.55 0.26 -0.55 8.40 8.81 1mpqB1 ASP 237 HA 0.14 0.16 0.50 -0.75 4.63 4.67 1mpqB1 ASP 237 HB2 0.11 0.16 0.18 -0.04 2.71 3.12 1mpqB1 ASP 237 HB3 0.06 0.00 0.28 -0.04 2.70 3.00 1mpqB1 SER 238 H 0.02 0.68 0.27 -0.55 8.46 8.89 1mpqB1 SER 238 HA -0.01 0.07 0.06 -0.75 4.49 3.85 1mpqB1 SER 238 HB2 -0.06 -0.21 -0.60 -0.04 3.95 3.04 1mpqB1 SER 238 HB3 -0.04 0.06 -0.33 -0.04 3.93 3.58 1mpqB1 MET 239 H 0.02 0.38 -0.78 -0.55 8.47 7.54 1mpqB1 MET 239 HA -0.03 0.24 0.59 -0.75 4.52 4.57 1mpqB1 MET 239 HB2 -0.01 0.01 -0.16 -0.04 2.15 1.95 1mpqB1 MET 239 HB3 -0.04 -0.06 -0.16 -0.04 2.03 1.73 1mpqB1 MET 239 HG2 -0.12 -0.04 -0.36 -0.04 2.63 2.06 1mpqB1 MET 239 HG3 -0.12 -0.04 -0.53 -0.04 2.56 1.83 1mpqB1 MET 239 HE3 -0.09 0.00 -0.35 -0.04 2.10 1.63 1mpqB1 THR 240 H 0.12 0.74 -0.23 -0.55 8.28 8.36 1mpqB1 THR 240 HA 0.05 0.06 0.28 -0.75 4.39 4.04 1mpqB1 THR 240 HB 0.08 0.00 -0.18 -0.04 4.32 4.18 1mpqB1 THR 240 HG23 0.08 -0.05 -0.35 -0.04 1.22 0.86 1mpqB1 SER 241 H 0.20 0.08 -0.25 -0.55 8.46 7.94 1mpqB1 SER 241 HA 0.47 0.14 0.34 -0.75 4.49 4.69 1mpqB1 SER 241 HB2 0.09 0.04 -0.08 -0.04 3.95 3.96 1mpqB1 SER 241 HB3 0.14 0.06 -0.01 -0.04 3.93 4.07 1mpqB1 GLN 242 H 0.05 0.07 -0.17 -0.55 8.47 7.87 1mpqB1 GLN 242 HA 0.04 0.12 0.32 -0.75 4.36 4.07 1mpqB1 GLN 242 HB2 -0.00 -0.01 -0.08 -0.04 2.15 2.02 1mpqB1 GLN 242 HB3 0.00 -0.03 -0.02 -0.04 2.02 1.93 1mpqB1 GLN 242 HG2 -0.01 0.08 -0.05 -0.04 2.40 2.38 1mpqB1 GLN 242 HG3 -0.03 0.01 -0.11 -0.04 2.39 2.22 1mpqB1 GLN 242 HE21 -0.05 0.16 -0.15 -0.04 6.97 6.89 1mpqB1 GLN 242 HE22 -0.06 0.04 -0.12 -0.04 7.69 7.51 1mpqB1 GLY 243 H 0.04 0.18 -0.25 -0.55 8.43 7.85 1mpqB1 GLY 243 HA2 0.02 0.10 0.20 -0.51 4.01 3.83 1mpqB1 GLY 243 HA3 0.06 0.14 0.10 -0.51 4.01 3.79 1mpqB1 LYS 244 H 0.02 -0.21 -0.12 -0.55 8.42 7.56 1mpqB1 LYS 244 HA 0.05 0.37 0.55 -0.75 4.32 4.54 1mpqB1 LYS 244 HB2 -0.00 0.02 -0.25 -0.04 1.87 1.59 1mpqB1 LYS 244 HB3 0.01 -0.15 -0.20 -0.04 1.79 1.40 1mpqB1 LYS 244 HG2 -0.06 0.19 -0.37 -0.04 1.46 1.18 1mpqB1 LYS 244 HG3 -0.01 0.16 -0.41 -0.04 1.46 1.17 1mpqB1 LYS 244 HD2 -0.07 -0.08 -0.14 -0.04 1.69 1.36 1mpqB1 LYS 244 HD3 -0.09 0.01 -0.14 -0.04 1.68 1.42 1mpqB1 LYS 244 HE2 -0.02 -0.02 -0.05 -0.04 2.99 2.85 1mpqB1 LYS 244 HE3 -0.07 -0.15 0.00 -0.04 2.99 2.73 1mpqB1 GLY 245 H 0.02 0.02 -0.00 -0.55 8.43 7.92 1mpqB1 GLY 245 HA2 0.05 -0.01 0.10 -0.51 4.01 3.64 1mpqB1 GLY 245 HA3 0.16 0.22 0.69 -0.51 4.01 4.56 1mpqB1 LEU 246 H -0.01 -0.03 -0.14 -0.55 8.37 7.64 1mpqB1 LEU 246 HA -0.07 0.23 0.84 -0.75 4.35 4.60 1mpqB1 LEU 246 HB2 -0.04 -0.04 -0.07 -0.04 1.64 1.45 1mpqB1 LEU 246 HB3 -0.05 0.05 -0.13 -0.04 1.64 1.46 1mpqB1 LEU 246 HG -0.04 0.06 -0.24 -0.04 1.64 1.38 1mpqB1 LEU 246 HD13 -0.06 0.04 -0.12 -0.04 0.93 0.74 1mpqB1 LEU 246 HD23 -0.07 0.06 -0.21 -0.04 0.89 0.63 1mpqB1 SER 247 H -0.11 0.17 -0.04 -0.55 8.46 7.93 1mpqB1 SER 247 HA -0.08 0.33 0.77 -0.75 4.49 4.76 1mpqB1 SER 247 HB2 -0.20 -0.01 -0.23 -0.04 3.95 3.48 1mpqB1 SER 247 HB3 -0.16 0.02 -0.13 -0.04 3.93 3.61 1mpqB1 GLN 248 H -0.06 0.57 0.00 -0.55 8.47 8.44 1mpqB1 GLN 248 HA -0.06 0.12 0.65 -0.75 4.36 4.33 1mpqB1 GLN 248 HB2 -0.04 0.01 0.14 -0.04 2.15 2.21 1mpqB1 GLN 248 HB3 -0.05 -0.04 0.10 -0.04 2.02 1.98 1mpqB1 GLN 248 HG2 -0.04 0.13 -0.16 -0.04 2.40 2.29 1mpqB1 GLN 248 HG3 -0.03 -0.04 -0.64 -0.04 2.39 1.64 1mpqB1 GLN 248 HE21 -0.02 0.06 -0.11 -0.04 6.97 6.86 1mpqB1 GLN 248 HE22 -0.03 0.04 -0.13 -0.04 7.69 7.53 1mpqB1 GLY 249 H -0.07 0.23 -0.12 -0.55 8.43 7.92 1mpqB1 GLY 249 HA2 -0.06 0.03 0.32 -0.51 4.01 3.79 1mpqB1 GLY 249 HA3 -0.06 0.31 0.35 -0.51 4.01 4.10 1mpqB1 SER 250 H -0.05 0.07 -0.27 -0.55 8.46 7.67 1mpqB1 SER 250 HA -0.04 0.16 0.58 -0.75 4.49 4.44 1mpqB1 SER 250 HB2 -0.00 0.18 0.15 -0.04 3.95 4.23 1mpqB1 SER 250 HB3 -0.01 -0.01 0.02 -0.04 3.93 3.89 1mpqB1 GLY 251 H -0.10 0.15 -0.11 -0.55 8.43 7.83 1mpqB1 GLY 251 HA2 -0.17 0.11 0.12 -0.51 4.01 3.56 1mpqB1 GLY 251 HA3 -0.15 0.03 0.23 -0.51 4.01 3.61 1mpqB1 VAL 252 H -0.14 0.07 -0.31 -0.55 8.24 7.31 1mpqB1 VAL 252 HA -0.28 0.22 0.90 -0.75 4.13 4.21 1mpqB1 VAL 252 HB -0.14 -0.05 -0.00 -0.04 2.12 1.89 1mpqB1 VAL 252 HG13 -0.57 0.02 -0.19 -0.04 0.97 0.19 1mpqB1 VAL 252 HG23 -0.17 0.02 -0.07 -0.04 0.95 0.69 1mpqB1 ALA 253 H -0.62 0.74 0.42 -0.55 8.40 8.39 1mpqB1 ALA 253 HA -0.27 0.13 0.80 -0.75 4.34 4.24 1mpqB1 ALA 253 HB3 -0.84 0.01 -0.05 -0.04 1.41 0.49 1mpqB1 PHE 254 H 0.05 0.23 0.10 -0.55 8.34 8.17 1mpqB1 PHE 254 HA 0.07 0.41 0.89 -0.75 4.62 5.25 1mpqB1 PHE 254 HB2 -0.01 -0.03 -0.04 -0.04 3.15 3.03 1mpqB1 PHE 254 HB3 0.01 -0.01 -0.21 -0.04 3.06 2.81 1mpqB1 PHE 254 HD2 -0.05 -0.04 -0.47 -0.04 7.28 6.68 1mpqB1 PHE 254 HE2 -0.02 -0.05 -0.27 -0.04 7.38 7.00 1mpqB1 PHE 254 HZ 0.01 0.17 0.06 -0.04 7.32 7.52 1mpqB1 ASP 255 H 0.33 0.48 0.15 -0.55 8.40 8.81 1mpqB1 ASP 255 HA 0.39 0.22 0.60 -0.75 4.63 5.08 1mpqB1 ASP 255 HB2 -0.04 0.02 0.21 -0.04 2.71 2.86 1mpqB1 ASP 255 HB3 -0.20 0.12 0.10 -0.04 2.70 2.68 1mpqB1 ASN 256 H 0.14 0.20 0.16 -0.55 8.53 8.49 1mpqB1 ASN 256 HA 0.07 0.19 0.41 -0.75 4.76 4.68 1mpqB1 ASN 256 HB2 0.08 -0.00 0.15 -0.04 2.88 3.07 1mpqB1 ASN 256 HB3 0.05 0.04 0.08 -0.04 2.79 2.92 1mpqB1 ASN 256 HD21 0.02 0.03 0.01 -0.04 7.03 7.04 1mpqB1 ASN 256 HD22 0.03 0.01 0.09 -0.04 7.74 7.82 1mpqB1 GLU 257 H 0.12 -0.06 -0.36 -0.55 8.60 7.75 1mpqB1 GLU 257 HA 0.04 0.25 0.65 -0.75 4.29 4.48 1mpqB1 GLU 257 HB2 0.35 -0.15 0.07 -0.04 2.09 2.32 1mpqB1 GLU 257 HB3 0.23 0.07 0.16 -0.04 1.99 2.41 1mpqB1 GLU 257 HG2 0.08 0.11 -0.04 -0.04 2.34 2.45 1mpqB1 GLU 257 HG3 0.08 -0.06 -0.07 -0.04 2.34 2.25 1mpqB1 LYS 258 H 0.04 0.36 -0.60 -0.55 8.42 7.67 1mpqB1 LYS 258 HA -0.01 0.10 0.16 -0.75 4.32 3.82 1mpqB1 LYS 258 HB2 -0.21 0.18 -0.10 -0.04 1.87 1.71 1mpqB1 LYS 258 HB3 -0.19 -0.02 0.19 -0.04 1.79 1.73 1mpqB1 LYS 258 HG2 -0.08 0.02 -0.16 -0.04 1.46 1.20 1mpqB1 LYS 258 HG3 -0.12 -0.00 -0.06 -0.04 1.46 1.24 1mpqB1 LYS 258 HD2 -0.23 -0.00 -0.00 -0.04 1.69 1.42 1mpqB1 LYS 258 HD3 -0.15 0.02 -0.03 -0.04 1.68 1.48 1mpqB1 LYS 258 HE2 -0.09 0.02 -0.03 -0.04 2.99 2.85 1mpqB1 LYS 258 HE3 -0.12 -0.01 -0.02 -0.04 2.99 2.80 1mpqB1 PHE 259 H 0.19 -0.12 -0.33 -0.55 8.34 7.54 1mpqB1 PHE 259 HA -0.22 0.21 0.76 -0.75 4.62 4.63 1mpqB1 PHE 259 HB2 -0.15 -0.27 0.06 -0.04 3.15 2.75 1mpqB1 PHE 259 HB3 -0.28 0.22 -0.14 -0.04 3.06 2.82 1mpqB1 PHE 259 HD2 -0.70 -0.07 -0.06 -0.04 7.28 6.40 1mpqB1 PHE 259 HE2 -0.03 0.02 -0.01 -0.04 7.38 7.32 1mpqB1 PHE 259 HZ -0.01 0.03 -0.02 -0.04 7.32 7.28 1mpqB1 ALA 260 H -0.06 0.11 0.12 -0.55 8.40 8.02 1mpqB1 ALA 260 HA -0.69 0.28 0.47 -0.75 4.34 3.65 1mpqB1 ALA 260 HB3 -0.02 -0.03 -0.10 -0.04 1.41 1.23 1mpqB1 TYR 261 H -0.37 0.54 0.33 -0.55 8.29 8.24 1mpqB1 TYR 261 HA 0.02 0.03 0.31 -0.75 4.56 4.16 1mpqB1 TYR 261 HB2 0.07 0.08 0.12 -0.04 3.06 3.29 1mpqB1 TYR 261 HB3 0.04 0.08 0.01 -0.04 2.98 3.08 1mpqB1 TYR 261 HD2 0.06 0.08 -0.34 -0.04 7.15 6.92 1mpqB1 TYR 261 HE2 0.22 0.03 -0.36 -0.04 6.85 6.71 1mpqB1 ASN 262 H 0.11 0.19 0.13 -0.55 8.53 8.40 1mpqB1 ASN 262 HA -0.13 0.16 0.96 -0.75 4.76 5.00 1mpqB1 ASN 262 HB2 -0.05 -0.05 0.12 -0.04 2.88 2.86 1mpqB1 ASN 262 HB3 -0.02 0.05 0.23 -0.04 2.79 3.01 1mpqB1 ASN 262 HD21 -0.11 0.04 -0.03 -0.04 7.03 6.89 1mpqB1 ASN 262 HD22 -0.10 -0.03 0.02 -0.04 7.74 7.59 1mpqB1 ILE 263 H -0.20 0.76 0.41 -0.55 8.25 8.67 1mpqB1 ILE 263 HA -0.12 0.25 0.91 -0.75 4.18 4.47 1mpqB1 ILE 263 HB -0.20 0.00 0.07 -0.04 1.89 1.72 1mpqB1 ILE 263 HG12 -0.33 -0.04 -0.24 -0.04 1.49 0.85 1mpqB1 ILE 263 HG13 -0.24 0.20 -0.31 -0.04 1.21 0.83 1mpqB1 ILE 263 HG23 -0.01 0.01 -0.24 -0.04 0.93 0.64 1mpqB1 ILE 263 HD13 -0.17 -0.02 -0.13 -0.04 0.88 0.51 1mpqB1 ASN 264 H -0.19 0.15 -0.20 -0.55 8.53 7.74 1mpqB1 ASN 264 HA -0.24 -0.09 0.30 -0.75 4.76 3.98 1mpqB1 ASN 264 HB2 -0.16 0.08 0.07 -0.04 2.88 2.83 1mpqB1 ASN 264 HB3 -0.21 -0.03 -0.04 -0.04 2.79 2.47 1mpqB1 ASN 264 HD21 -0.09 0.10 0.10 -0.04 7.03 7.10 1mpqB1 ASN 264 HD22 -0.18 -0.36 0.21 -0.04 7.74 7.37 1mpqB1 ASN 265 H -0.28 0.02 0.14 -0.55 8.53 7.87 1mpqB1 ASN 265 HA -1.47 0.26 0.81 -0.75 4.76 3.60 1mpqB1 ASN 265 HB2 0.08 -0.03 0.05 -0.04 2.88 2.94 1mpqB1 ASN 265 HB3 -0.44 0.14 -0.06 -0.04 2.79 2.39 1mpqB1 ASN 265 HD21 -0.08 0.50 0.11 -0.04 7.03 7.52 1mpqB1 ASN 265 HD22 -0.07 -0.04 -0.00 -0.04 7.74 7.58 1mpqB1 ASN 266 H -0.16 0.07 -0.04 -0.55 8.53 7.85 1mpqB1 ASN 266 HA 0.07 -0.02 0.54 -0.75 4.76 4.60 1mpqB1 ASN 266 HB2 0.00 -0.04 0.14 -0.04 2.88 2.94 1mpqB1 ASN 266 HB3 0.06 0.07 0.13 -0.04 2.79 3.01 1mpqB1 ASN 266 HD21 0.01 0.15 0.06 -0.04 7.03 7.21 1mpqB1 ASN 266 HD22 0.05 -0.00 0.15 -0.04 7.74 7.89 1mpqB1 GLY 267 H 0.18 0.19 0.44 -0.55 8.43 8.69 1mpqB1 GLY 267 HA2 0.17 0.02 0.37 -0.51 4.01 4.07 1mpqB1 GLY 267 HA3 0.36 0.24 0.91 -0.51 4.01 5.00 1mpqB1 HIS 268 H -0.23 0.59 0.42 -0.55 8.41 8.65 1mpqB1 HIS 268 HA -0.06 0.05 0.79 -0.75 4.63 4.65 1mpqB1 HIS 268 HB2 -0.30 0.16 0.29 -0.04 3.26 3.36 1mpqB1 HIS 268 HB3 0.05 -0.01 -0.08 -0.04 3.20 3.12 1mpqB1 HIS 268 HD2 0.11 -0.03 -0.08 -0.04 6.97 6.93 1mpqB1 HIS 268 HE1 0.07 0.01 -0.07 -0.04 7.75 7.71 1mpqB1 MET 269 H -0.16 0.63 0.44 -0.55 8.47 8.83 1mpqB1 MET 269 HA -0.10 0.40 1.11 -0.75 4.52 5.17 1mpqB1 MET 269 HB2 -0.14 0.03 -0.01 -0.04 2.15 2.00 1mpqB1 MET 269 HB3 -0.09 -0.15 0.08 -0.04 2.03 1.84 1mpqB1 MET 269 HG2 -0.05 -0.03 -0.29 -0.04 2.63 2.21 1mpqB1 MET 269 HG3 -0.11 0.01 -0.12 -0.04 2.56 2.30 1mpqB1 MET 269 HE3 -0.02 -0.03 -0.14 -0.04 2.10 1.87 1mpqB1 LEU 270 H -0.00 0.49 0.34 -0.55 8.37 8.66 1mpqB1 LEU 270 HA 0.14 0.24 1.05 -0.75 4.35 5.02 1mpqB1 LEU 270 HB2 0.24 0.01 0.10 -0.04 1.64 1.94 1mpqB1 LEU 270 HB3 0.14 -0.03 0.23 -0.04 1.64 1.94 1mpqB1 LEU 270 HG 0.09 0.03 -0.38 -0.04 1.64 1.34 1mpqB1 LEU 270 HD13 0.12 0.04 0.08 -0.04 0.93 1.13 1mpqB1 LEU 270 HD23 0.15 -0.01 -0.02 -0.04 0.89 0.97 1mpqB1 ARG 271 H 0.01 0.68 0.35 -0.55 8.46 8.95 1mpqB1 ARG 271 HA -0.13 0.28 1.11 -0.75 4.34 4.85 1mpqB1 ARG 271 HB2 -0.03 -0.01 -0.09 -0.04 1.90 1.73 1mpqB1 ARG 271 HB3 -0.04 -0.08 0.13 -0.04 1.80 1.77 1mpqB1 ARG 271 HG2 -0.11 -0.03 -0.24 -0.04 1.67 1.25 1mpqB1 ARG 271 HG3 -0.06 -0.00 -0.07 -0.04 1.67 1.49 1mpqB1 ARG 271 HD2 0.02 -0.01 -0.07 -0.04 3.22 3.12 1mpqB1 ARG 271 HD3 0.05 -0.06 -0.13 -0.04 3.22 3.03 1mpqB1 ILE 272 H -0.11 0.57 0.34 -0.55 8.25 8.49 1mpqB1 ILE 272 HA -0.20 0.26 1.08 -0.75 4.18 4.57 1mpqB1 ILE 272 HB 0.00 -0.02 0.27 -0.04 1.89 2.10 1mpqB1 ILE 272 HG12 -0.02 0.06 0.07 -0.04 1.49 1.56 1mpqB1 ILE 272 HG13 0.03 -0.11 -0.49 -0.04 1.21 0.60 1mpqB1 ILE 272 HG23 -0.03 0.01 0.03 -0.04 0.93 0.90 1mpqB1 ILE 272 HD13 0.06 -0.00 -0.01 -0.04 0.88 0.89 1mpqB1 LEU 273 H -0.35 0.67 0.29 -0.55 8.37 8.44 1mpqB1 LEU 273 HA -0.12 0.28 1.18 -0.75 4.35 4.93 1mpqB1 LEU 273 HB2 -0.27 -0.04 -0.12 -0.04 1.64 1.17 1mpqB1 LEU 273 HB3 -0.28 -0.10 -0.02 -0.04 1.64 1.20 1mpqB1 LEU 273 HG -0.20 -0.01 -0.10 -0.04 1.64 1.29 1mpqB1 LEU 273 HD13 -0.65 -0.02 -0.19 -0.04 0.93 0.04 1mpqB1 LEU 273 HD23 -0.06 0.04 -0.10 -0.04 0.89 0.73 1mpqB1 ASP 274 H 0.06 0.59 0.40 -0.55 8.40 8.90 1mpqB1 ASP 274 HA 0.19 0.32 1.05 -0.75 4.63 5.44 1mpqB1 ASP 274 HB2 0.41 0.01 -0.00 -0.04 2.71 3.09 1mpqB1 ASP 274 HB3 0.26 -0.04 0.15 -0.04 2.70 3.04 1mpqB1 HIS 275 H 0.15 0.62 0.44 -0.55 8.41 9.07 1mpqB1 HIS 275 HA -0.07 0.31 0.92 -0.75 4.63 5.04 1mpqB1 HIS 275 HB2 -0.02 0.01 0.23 -0.04 3.26 3.44 1mpqB1 HIS 275 HB3 0.03 -0.05 -0.04 -0.04 3.20 3.10 1mpqB1 HIS 275 HD2 0.02 0.01 -0.15 -0.04 6.97 6.80 1mpqB1 HIS 275 HE1 0.31 0.07 -0.01 -0.04 7.75 8.08 1mpqB1 GLY 276 H -0.83 0.49 0.48 -0.55 8.43 8.02 1mpqB1 GLY 276 HA2 -0.80 -0.03 0.39 -0.51 4.01 3.06 1mpqB1 GLY 276 HA3 -0.58 0.24 0.71 -0.51 4.01 3.86 1mpqB1 ALA 277 H -0.82 0.43 0.36 -0.55 8.40 7.82 1mpqB1 ALA 277 HA -0.09 0.32 0.89 -0.75 4.34 4.71 1mpqB1 ALA 277 HB3 0.15 -0.03 0.10 -0.04 1.41 1.58 1mpqB1 ILE 278 H 0.10 0.59 0.34 -0.55 8.25 8.73 1mpqB1 ILE 278 HA 0.08 0.18 0.71 -0.75 4.18 4.40 1mpqB1 ILE 278 HB 0.07 0.10 0.07 -0.04 1.89 2.09 1mpqB1 ILE 278 HG12 0.20 0.00 0.02 -0.04 1.49 1.68 1mpqB1 ILE 278 HG13 0.09 -0.01 -0.13 -0.04 1.21 1.12 1mpqB1 ILE 278 HG23 0.11 -0.01 -0.23 -0.04 0.93 0.77 1mpqB1 ILE 278 HD13 -0.00 -0.01 -0.09 -0.04 0.88 0.73 1mpqB1 SER 279 H 0.09 0.64 0.28 -0.55 8.46 8.93 1mpqB1 SER 279 HA 0.11 0.13 1.01 -0.75 4.49 4.99 1mpqB1 SER 279 HB2 0.08 0.03 0.17 -0.04 3.95 4.19 1mpqB1 SER 279 HB3 0.08 0.07 0.13 -0.04 3.93 4.17 1mpqB1 MET 280 H 0.15 0.78 0.15 -0.55 8.47 9.00 1mpqB1 MET 280 HA 0.06 0.07 0.62 -0.75 4.52 4.52 1mpqB1 MET 280 HB2 0.05 -0.03 0.14 -0.04 2.15 2.27 1mpqB1 MET 280 HB3 0.00 -0.03 0.08 -0.04 2.03 2.04 1mpqB1 MET 280 HG2 0.01 0.05 -0.08 -0.04 2.63 2.57 1mpqB1 MET 280 HG3 0.05 -0.02 -0.70 -0.04 2.56 1.86 1mpqB1 MET 280 HE3 -0.07 -0.01 -0.04 -0.04 2.10 1.95 1mpqB1 GLY 281 H 0.06 0.16 0.07 -0.55 8.43 8.17 1mpqB1 GLY 281 HA2 0.06 0.04 0.34 -0.51 4.01 3.94 1mpqB1 GLY 281 HA3 0.12 0.10 0.77 -0.51 4.01 4.49 1mpqB1 ASP 282 H 0.06 0.11 0.25 -0.55 8.40 8.27 1mpqB1 ASP 282 HA 0.01 0.28 1.01 -0.75 4.63 5.18 1mpqB1 ASP 282 HB2 -0.01 0.01 0.08 -0.04 2.71 2.74 1mpqB1 ASP 282 HB3 -0.02 0.04 0.15 -0.04 2.70 2.83 1mpqB1 ASN 283 H 0.05 0.01 0.15 -0.55 8.53 8.19 1mpqB1 ASN 283 HA -0.39 0.30 1.06 -0.75 4.76 4.97 1mpqB1 ASN 283 HB2 -0.23 0.02 0.01 -0.04 2.88 2.65 1mpqB1 ASN 283 HB3 -1.03 0.04 0.19 -0.04 2.79 1.95 1mpqB1 ASN 283 HD21 0.04 0.01 0.03 -0.04 7.03 7.08 1mpqB1 ASN 283 HD22 0.16 0.03 0.07 -0.04 7.74 7.97 1mpqB1 TRP 284 H 0.16 0.16 -0.07 -0.55 7.97 7.68 1mpqB1 TRP 284 HA -0.05 0.46 1.27 -0.75 4.62 5.54 1mpqB1 TRP 284 HB2 0.00 0.10 0.19 -0.04 3.23 3.48 1mpqB1 TRP 284 HB3 0.01 0.04 -0.00 -0.04 3.23 3.23 1mpqB1 TRP 284 HD1 0.03 -0.08 -0.04 -0.04 7.22 7.09 1mpqB1 TRP 284 HE1 0.08 -0.03 -0.03 -0.04 10.20 10.18 1mpqB1 TRP 284 HE3 0.03 0.09 -0.00 -0.04 7.59 7.67 1mpqB1 TRP 284 HZ2 -0.25 -0.03 -0.01 -0.04 7.44 7.12 1mpqB1 TRP 284 HZ3 0.02 0.00 -0.11 -0.04 7.13 7.00 1mpqB1 TRP 284 HH2 -0.13 -0.01 -0.02 -0.04 7.19 6.99 1mpqB1 ASP 285 H 0.16 0.71 0.44 -0.55 8.40 9.17 1mpqB1 ASP 285 HA 0.12 0.18 0.89 -0.75 4.63 5.06 1mpqB1 ASP 285 HB2 0.01 0.02 0.07 -0.04 2.71 2.77 1mpqB1 ASP 285 HB3 0.01 -0.05 0.04 -0.04 2.70 2.66 1mpqB1 MET 286 H 0.09 0.45 0.31 -0.55 8.47 8.78 1mpqB1 MET 286 HA 0.11 0.26 1.00 -0.75 4.52 5.13 1mpqB1 MET 286 HB2 0.14 0.02 -0.12 -0.04 2.15 2.15 1mpqB1 MET 286 HB3 0.14 -0.03 0.09 -0.04 2.03 2.19 1mpqB1 MET 286 HG2 0.16 0.16 -0.17 -0.04 2.63 2.73 1mpqB1 MET 286 HG3 0.13 -0.06 -0.00 -0.04 2.56 2.59 1mpqB1 MET 286 HE3 0.06 -0.01 -0.13 -0.04 2.10 1.98 1mpqB1 MET 287 H 0.04 0.77 0.46 -0.55 8.47 9.20 1mpqB1 MET 287 HA -0.10 0.23 1.03 -0.75 4.52 4.92 1mpqB1 MET 287 HB2 -0.08 0.07 0.25 -0.04 2.15 2.35 1mpqB1 MET 287 HB3 -0.00 -0.09 0.08 -0.04 2.03 1.97 1mpqB1 MET 287 HG2 -0.12 -0.05 0.08 -0.04 2.63 2.50 1mpqB1 MET 287 HG3 -0.37 0.00 0.07 -0.04 2.56 2.22 1mpqB1 MET 287 HE3 -1.72 0.02 -0.05 -0.04 2.10 0.32 1mpqB1 TYR 288 H -0.40 0.53 0.42 -0.55 8.29 8.29 1mpqB1 TYR 288 HA 0.10 0.10 0.76 -0.75 4.56 4.76 1mpqB1 TYR 288 HB2 0.07 0.11 0.17 -0.04 3.06 3.36 1mpqB1 TYR 288 HB3 0.04 0.04 -0.13 -0.04 2.98 2.89 1mpqB1 TYR 288 HD2 0.05 0.07 -0.30 -0.04 7.15 6.92 1mpqB1 TYR 288 HE2 0.01 0.03 -0.25 -0.04 6.85 6.60 1mpqB1 VAL 289 H 0.25 0.59 0.41 -0.55 8.24 8.94 1mpqB1 VAL 289 HA 0.18 0.27 1.34 -0.75 4.13 5.17 1mpqB1 VAL 289 HB 0.15 0.00 -0.60 -0.04 2.12 1.63 1mpqB1 VAL 289 HG13 0.00 -0.02 -0.09 -0.04 0.97 0.82 1mpqB1 VAL 289 HG23 0.23 -0.03 -0.15 -0.04 0.95 0.96 1mpqB1 GLY 290 H 0.12 0.37 0.26 -0.55 8.43 8.64 1mpqB1 GLY 290 HA2 0.15 0.28 1.08 -0.51 4.01 5.00 1mpqB1 GLY 290 HA3 0.16 0.02 0.35 -0.51 4.01 4.04 1mpqB1 MET 291 H -0.01 0.58 0.43 -0.55 8.47 8.92 1mpqB1 MET 291 HA -0.12 0.34 1.02 -0.75 4.52 5.01 1mpqB1 MET 291 HB2 -0.28 -0.06 -0.11 -0.04 2.15 1.66 1mpqB1 MET 291 HB3 -0.59 -0.08 -0.02 -0.04 2.03 1.29 1mpqB1 MET 291 HG2 -0.47 0.00 -0.26 -0.04 2.63 1.86 1mpqB1 MET 291 HG3 -0.26 0.10 -0.03 -0.04 2.56 2.33 1mpqB1 MET 291 HE3 -1.34 -0.01 -0.18 -0.04 2.10 0.53 1mpqB1 TYR 292 H -0.22 0.49 0.31 -0.55 8.29 8.31 1mpqB1 TYR 292 HA -0.86 0.32 1.09 -0.75 4.56 4.37 1mpqB1 TYR 292 HB2 -1.46 0.03 0.08 -0.04 3.06 1.67 1mpqB1 TYR 292 HB3 -0.52 -0.02 0.24 -0.04 2.98 2.64 1mpqB1 TYR 292 HD2 -1.83 -0.02 0.01 -0.04 7.15 5.27 1mpqB1 TYR 292 HE2 -0.10 -0.02 -0.08 -0.04 6.85 6.61 1mpqB1 GLN 293 H -0.72 0.81 0.37 -0.55 8.47 8.37 1mpqB1 GLN 293 HA -0.38 0.30 1.18 -0.75 4.36 4.70 1mpqB1 GLN 293 HB2 -0.19 -0.04 -0.05 -0.04 2.15 1.83 1mpqB1 GLN 293 HB3 -0.01 -0.05 0.11 -0.04 2.02 2.03 1mpqB1 GLN 293 HG2 -0.02 -0.03 -0.30 -0.04 2.40 2.01 1mpqB1 GLN 293 HG3 -0.06 0.01 -0.10 -0.04 2.39 2.20 1mpqB1 GLN 293 HE21 0.36 0.04 -0.07 -0.04 6.97 7.25 1mpqB1 GLN 293 HE22 0.27 -0.03 -0.08 -0.04 7.69 7.81 1mpqB1 ASP 294 H -0.28 0.52 0.32 -0.55 8.40 8.41 1mpqB1 ASP 294 HA -0.24 0.22 1.17 -0.75 4.63 5.03 1mpqB1 ASP 294 HB2 -0.27 0.02 -0.01 -0.04 2.71 2.40 1mpqB1 ASP 294 HB3 -0.10 0.02 0.23 -0.04 2.70 2.81 1mpqB1 ILE 295 H -0.25 0.62 0.38 -0.55 8.25 8.45 1mpqB1 ILE 295 HA -0.41 0.21 1.07 -0.75 4.18 4.29 1mpqB1 ILE 295 HB -0.67 -0.17 0.27 -0.04 1.89 1.27 1mpqB1 ILE 295 HG12 -0.25 -0.05 -0.08 -0.04 1.49 1.06 1mpqB1 ILE 295 HG13 -0.24 0.00 0.02 -0.04 1.21 0.95 1mpqB1 ILE 295 HG23 -1.54 -0.01 -0.16 -0.04 0.93 -0.82 1mpqB1 ILE 295 HD13 -0.26 0.04 -0.04 -0.04 0.88 0.58 1mpqB1 ASN 296 H -0.57 0.75 0.31 -0.55 8.53 8.47 1mpqB1 ASN 296 HA -0.24 0.09 0.88 -0.75 4.76 4.74 1mpqB1 ASN 296 HB2 -0.32 0.03 -0.04 -0.04 2.88 2.51 1mpqB1 ASN 296 HB3 -0.90 -0.02 0.24 -0.04 2.79 2.06 1mpqB1 ASN 296 HD21 0.00 0.04 -0.22 -0.04 7.03 6.81 1mpqB1 ASN 296 HD22 -0.09 -0.13 -0.63 -0.04 7.74 6.85 1mpqB1 TRP 297 H -0.00 0.06 0.12 -0.55 7.97 7.60 1mpqB1 TRP 297 HA -0.07 0.32 1.13 -0.75 4.62 5.25 1mpqB1 TRP 297 HB2 -0.05 -0.13 -0.01 -0.04 3.23 3.00 1mpqB1 TRP 297 HB3 -0.04 -0.12 0.00 -0.04 3.23 3.04 1mpqB1 TRP 297 HD1 -0.05 0.12 -0.24 -0.04 7.22 7.02 1mpqB1 TRP 297 HE1 -0.03 0.07 -0.17 -0.04 10.20 10.03 1mpqB1 TRP 297 HE3 -0.01 -0.12 -0.45 -0.04 7.59 6.96 1mpqB1 TRP 297 HZ2 -0.02 -0.08 -0.38 -0.04 7.44 6.91 1mpqB1 TRP 297 HZ3 0.03 0.09 -0.13 -0.04 7.13 7.09 1mpqB1 TRP 297 HH2 -0.00 0.04 -0.11 -0.04 7.19 7.08 1mpqB1 ASP 298 H 0.23 0.76 0.29 -0.55 8.40 9.13 1mpqB1 ASP 298 HA 0.09 0.10 0.47 -0.75 4.63 4.54 1mpqB1 ASP 298 HB2 0.04 0.02 0.10 -0.04 2.71 2.83 1mpqB1 ASP 298 HB3 0.03 0.02 -0.01 -0.04 2.70 2.70 1mpqB1 ASN 299 H 0.08 0.09 -0.23 -0.55 8.53 7.92 1mpqB1 ASN 299 HA 0.01 0.23 0.69 -0.75 4.76 4.94 1mpqB1 ASN 299 HB2 -0.03 0.07 0.16 -0.04 2.88 3.04 1mpqB1 ASN 299 HB3 -0.06 -0.02 0.04 -0.04 2.79 2.71 1mpqB1 ASN 299 HD21 -0.33 0.10 -0.06 -0.04 7.03 6.70 1mpqB1 ASN 299 HD22 -0.19 -0.07 0.00 -0.04 7.74 7.44 1mpqB1 ASP 300 H 0.10 0.46 -0.66 -0.55 8.40 7.75 1mpqB1 ASP 300 HA 0.04 0.05 0.28 -0.75 4.63 4.24 1mpqB1 ASP 300 HB2 -0.00 0.11 -0.56 -0.04 2.71 2.21 1mpqB1 ASP 300 HB3 -0.03 -0.04 0.13 -0.04 2.70 2.72 1mpqB1 ASN 301 H 0.20 0.02 -0.53 -0.55 8.53 7.67 1mpqB1 ASN 301 HA -0.01 0.25 1.42 -0.75 4.76 5.67 1mpqB1 ASN 301 HB2 0.05 0.11 0.02 -0.04 2.88 3.02 1mpqB1 ASN 301 HB3 0.21 0.02 0.11 -0.04 2.79 3.09 1mpqB1 ASN 301 HD21 0.10 -0.06 0.31 -0.04 7.03 7.34 1mpqB1 ASN 301 HD22 0.10 0.11 0.07 -0.04 7.74 7.97 1mpqB1 GLY 302 H 0.08 -0.03 -0.28 -0.55 8.43 7.66 1mpqB1 GLY 302 HA2 -0.30 0.10 0.35 -0.51 4.01 3.65 1mpqB1 GLY 302 HA3 -0.27 0.21 0.41 -0.51 4.01 3.84 1mpqB1 THR 303 H -0.25 0.43 0.42 -0.55 8.28 8.32 1mpqB1 THR 303 HA -0.06 0.18 0.70 -0.75 4.39 4.46 1mpqB1 THR 303 HB 0.10 -0.01 0.00 -0.04 4.32 4.37 1mpqB1 THR 303 HG23 0.21 0.01 -0.17 -0.04 1.22 1.23 1mpqB1 LYS 304 H 0.09 0.37 0.25 -0.55 8.42 8.58 1mpqB1 LYS 304 HA -0.11 0.17 1.04 -0.75 4.32 4.68 1mpqB1 LYS 304 HB2 0.05 -0.00 0.02 -0.04 1.87 1.90 1mpqB1 LYS 304 HB3 0.16 -0.03 0.21 -0.04 1.79 2.09 1mpqB1 LYS 304 HG2 0.15 0.06 -0.21 -0.04 1.46 1.42 1mpqB1 LYS 304 HG3 0.08 -0.02 -0.01 -0.04 1.46 1.47 1mpqB1 LYS 304 HD2 0.42 -0.01 -0.03 -0.04 1.69 2.02 1mpqB1 LYS 304 HD3 0.61 -0.00 -0.06 -0.04 1.68 2.19 1mpqB1 LYS 304 HE2 0.22 -0.01 -0.04 -0.04 2.99 3.12 1mpqB1 LYS 304 HE3 0.15 0.00 -0.04 -0.04 2.99 3.07 1mpqB1 TRP 305 H -0.05 0.91 0.42 -0.55 7.97 8.71 1mpqB1 TRP 305 HA 0.06 0.30 1.04 -0.75 4.62 5.27 1mpqB1 TRP 305 HB2 -0.07 0.01 -0.02 -0.04 3.23 3.11 1mpqB1 TRP 305 HB3 -0.21 -0.01 0.17 -0.04 3.23 3.14 1mpqB1 TRP 305 HD1 0.03 0.06 -0.04 -0.04 7.22 7.23 1mpqB1 TRP 305 HE1 -0.04 -0.01 -0.09 -0.04 10.20 10.01 1mpqB1 TRP 305 HE3 -0.21 0.06 -0.05 -0.04 7.59 7.36 1mpqB1 TRP 305 HZ2 -0.24 0.05 -0.15 -0.04 7.44 7.05 1mpqB1 TRP 305 HZ3 -0.51 0.12 -0.10 -0.04 7.13 6.59 1mpqB1 TRP 305 HH2 -0.75 0.11 -0.28 -0.04 7.19 6.23 1mpqB1 TRP 306 H 0.49 0.45 0.40 -0.55 7.97 8.76 1mpqB1 TRP 306 HA -0.07 0.32 1.14 -0.75 4.62 5.25 1mpqB1 TRP 306 HB2 0.18 -0.02 0.25 -0.04 3.23 3.59 1mpqB1 TRP 306 HB3 0.15 0.03 0.02 -0.04 3.23 3.38 1mpqB1 TRP 306 HD1 0.23 0.09 -0.08 -0.04 7.22 7.41 1mpqB1 TRP 306 HE1 0.30 -0.01 -0.09 -0.04 10.20 10.36 1mpqB1 TRP 306 HE3 0.11 0.06 0.06 -0.04 7.59 7.78 1mpqB1 TRP 306 HZ2 -0.21 -0.01 -0.03 -0.04 7.44 7.15 1mpqB1 TRP 306 HZ3 0.02 -0.02 -0.03 -0.04 7.13 7.07 1mpqB1 TRP 306 HH2 -0.20 -0.02 -0.02 -0.04 7.19 6.92 1mpqB1 THR 307 H -0.10 0.47 0.44 -0.55 8.28 8.53 1mpqB1 THR 307 HA 0.18 0.51 1.37 -0.75 4.39 5.70 1mpqB1 THR 307 HB 0.10 -0.04 -0.27 -0.04 4.32 4.07 1mpqB1 THR 307 HG23 0.22 -0.00 -0.06 -0.04 1.22 1.33 1mpqB1 VAL 308 H 0.30 0.37 0.37 -0.55 8.24 8.74 1mpqB1 VAL 308 HA 0.20 0.30 0.99 -0.75 4.13 4.87 1mpqB1 VAL 308 HB 0.12 0.02 0.02 -0.04 2.12 2.24 1mpqB1 VAL 308 HG13 0.18 0.04 0.08 -0.04 0.97 1.23 1mpqB1 VAL 308 HG23 0.24 -0.03 -0.02 -0.04 0.95 1.10 1mpqB1 GLY 309 H 0.19 0.62 0.50 -0.55 8.43 9.19 1mpqB1 GLY 309 HA2 -0.10 0.38 0.87 -0.51 4.01 4.65 1mpqB1 GLY 309 HA3 -0.22 -0.10 0.50 -0.51 4.01 3.68 1mpqB1 ILE 310 H 0.02 0.49 0.45 -0.55 8.25 8.66 1mpqB1 ILE 310 HA 0.17 0.16 1.01 -0.75 4.18 4.76 1mpqB1 ILE 310 HB 0.10 0.04 0.06 -0.04 1.89 2.05 1mpqB1 ILE 310 HG12 0.03 -0.00 0.14 -0.04 1.49 1.61 1mpqB1 ILE 310 HG13 0.06 -0.00 0.02 -0.04 1.21 1.25 1mpqB1 ILE 310 HG23 0.09 -0.02 -0.12 -0.04 0.93 0.84 1mpqB1 ILE 310 HD13 0.02 0.00 -0.02 -0.04 0.88 0.85 1mpqB1 ARG 311 H 0.12 0.90 0.27 -0.55 8.46 9.20 1mpqB1 ARG 311 HA 0.11 0.47 1.18 -0.75 4.34 5.34 1mpqB1 ARG 311 HB2 0.12 -0.09 -0.00 -0.04 1.90 1.88 1mpqB1 ARG 311 HB3 0.06 -0.15 0.30 -0.04 1.80 1.97 1mpqB1 ARG 311 HG2 0.03 -0.06 -0.01 -0.04 1.67 1.59 1mpqB1 ARG 311 HG3 0.08 0.18 -0.04 -0.04 1.67 1.86 1mpqB1 ARG 311 HD2 0.10 0.01 -0.12 -0.04 3.22 3.16 1mpqB1 ARG 311 HD3 0.12 -0.06 -0.04 -0.04 3.22 3.20 1mpqB1 PRO 312 HA 0.18 0.17 1.22 -0.51 4.44 5.51 1mpqB1 PRO 312 HB2 0.42 0.06 0.08 -0.04 2.28 2.79 1mpqB1 PRO 312 HB3 0.15 -0.02 0.14 -0.04 2.02 2.25 1mpqB1 PRO 312 HG2 0.20 -0.01 0.25 -0.04 2.03 2.43 1mpqB1 PRO 312 HG3 0.13 0.01 0.07 -0.04 2.03 2.21 1mpqB1 PRO 312 HD2 0.11 0.36 0.20 -0.04 3.68 4.32 1mpqB1 PRO 312 HD3 0.10 0.00 -0.22 -0.04 3.65 3.50 1mpqB1 MET 313 H 0.16 0.90 0.43 -0.55 8.47 9.41 1mpqB1 MET 313 HA 0.02 0.16 1.01 -0.75 4.52 4.95 1mpqB1 MET 313 HB2 -0.01 -0.04 -0.03 -0.04 2.15 2.03 1mpqB1 MET 313 HB3 -0.02 -0.10 0.12 -0.04 2.03 1.99 1mpqB1 MET 313 HG2 -0.16 0.03 -0.33 -0.04 2.63 2.13 1mpqB1 MET 313 HG3 -0.06 -0.03 -0.14 -0.04 2.56 2.29 1mpqB1 MET 313 HE3 -0.06 0.04 -0.29 -0.04 2.10 1.74 1mpqB1 TYR 314 H -0.18 0.60 0.37 -0.55 8.29 8.52 1mpqB1 TYR 314 HA -1.15 0.45 1.25 -0.75 4.56 4.35 1mpqB1 TYR 314 HB2 -1.92 -0.01 0.07 -0.04 3.06 1.15 1mpqB1 TYR 314 HB3 -0.76 -0.00 0.26 -0.04 2.98 2.44 1mpqB1 TYR 314 HD2 -2.48 -0.03 -0.01 -0.04 7.15 4.59 1mpqB1 TYR 314 HE2 -1.65 -0.06 -0.07 -0.04 6.85 5.03 1mpqB1 LYS 315 H -1.14 0.52 0.23 -0.55 8.42 7.48 1mpqB1 LYS 315 HA -0.57 0.05 0.85 -0.75 4.32 3.90 1mpqB1 LYS 315 HB2 -0.34 0.01 0.02 -0.04 1.87 1.51 1mpqB1 LYS 315 HB3 -0.27 0.07 -0.05 -0.04 1.79 1.50 1mpqB1 LYS 315 HG2 -0.43 -0.08 -0.16 -0.04 1.46 0.75 1mpqB1 LYS 315 HG3 -0.42 -0.06 0.15 -0.04 1.46 1.09 1mpqB1 LYS 315 HD2 -0.14 0.05 0.01 -0.04 1.69 1.57 1mpqB1 LYS 315 HD3 -0.14 -0.00 -0.16 -0.04 1.68 1.34 1mpqB1 LYS 315 HE2 -0.08 -0.14 -0.25 -0.04 2.99 2.47 1mpqB1 LYS 315 HE3 -0.11 -0.13 -0.44 -0.04 2.99 2.26 1mpqB1 TRP 316 H -0.27 0.31 0.49 -0.55 7.97 7.96 1mpqB1 TRP 316 HA -0.17 0.05 0.53 -0.75 4.62 4.28 1mpqB1 TRP 316 HB2 -0.14 0.10 0.08 -0.04 3.23 3.22 1mpqB1 TRP 316 HB3 -0.06 -0.06 0.09 -0.04 3.23 3.15 1mpqB1 TRP 316 HD1 -0.18 -0.02 -0.12 -0.04 7.22 6.87 1mpqB1 TRP 316 HE1 -0.02 -0.01 -0.06 -0.04 10.20 10.06 1mpqB1 TRP 316 HE3 0.08 -0.00 0.06 -0.04 7.59 7.69 1mpqB1 TRP 316 HZ2 -0.02 -0.00 0.01 -0.04 7.44 7.39 1mpqB1 TRP 316 HZ3 0.04 -0.02 0.01 -0.04 7.13 7.12 1mpqB1 TRP 316 HH2 -0.07 -0.02 0.00 -0.04 7.19 7.07 1mpqB1 THR 317 H -0.04 0.41 0.05 -0.55 8.28 8.15 1mpqB1 THR 317 HA 0.01 0.17 0.67 -0.75 4.39 4.49 1mpqB1 THR 317 HB 0.04 -0.03 0.10 -0.04 4.32 4.40 1mpqB1 THR 317 HG23 0.04 -0.28 0.00 -0.04 1.22 0.94 1mpqB1 PRO 318 HA -0.03 0.11 0.45 -0.51 4.44 4.47 1mpqB1 PRO 318 HB2 0.01 0.02 0.02 -0.04 2.28 2.29 1mpqB1 PRO 318 HB3 -0.00 0.03 0.13 -0.04 2.02 2.14 1mpqB1 PRO 318 HG2 0.02 -0.01 0.09 -0.04 2.03 2.09 1mpqB1 PRO 318 HG3 0.02 0.06 0.09 -0.04 2.03 2.15 1mpqB1 PRO 318 HD2 0.02 0.11 0.27 -0.04 3.68 4.03 1mpqB1 PRO 318 HD3 -0.00 0.16 0.16 -0.04 3.65 3.93 1mpqB1 ILE 319 H 0.02 -0.03 -0.35 -0.55 8.25 7.34 1mpqB1 ILE 319 HA 0.02 0.49 1.31 -0.75 4.18 5.25 1mpqB1 ILE 319 HB 0.11 0.01 0.20 -0.04 1.89 2.18 1mpqB1 ILE 319 HG12 0.08 -0.06 -0.02 -0.04 1.49 1.45 1mpqB1 ILE 319 HG13 0.12 0.03 -0.24 -0.04 1.21 1.09 1mpqB1 ILE 319 HG23 0.05 -0.02 -0.10 -0.04 0.93 0.82 1mpqB1 ILE 319 HD13 0.15 -0.01 -0.04 -0.04 0.88 0.94 1mpqB1 MET 320 H -0.02 0.07 -0.03 -0.55 8.47 7.95 1mpqB1 MET 320 HA -0.32 0.31 1.22 -0.75 4.52 4.98 1mpqB1 MET 320 HB2 -0.28 0.00 0.04 -0.04 2.15 1.87 1mpqB1 MET 320 HB3 -0.06 -0.11 0.10 -0.04 2.03 1.92 1mpqB1 MET 320 HG2 -0.12 -0.07 -0.37 -0.04 2.63 2.04 1mpqB1 MET 320 HG3 -0.76 0.20 0.12 -0.04 2.56 2.08 1mpqB1 MET 320 HE3 0.05 -0.00 -0.01 -0.04 2.10 2.10 1mpqB1 SER 321 H -0.23 0.62 0.33 -0.55 8.46 8.63 1mpqB1 SER 321 HA 0.14 0.03 1.05 -0.75 4.49 4.96 1mpqB1 SER 321 HB2 -0.14 -0.04 -0.02 -0.04 3.95 3.71 1mpqB1 SER 321 HB3 -0.15 0.04 -0.24 -0.04 3.93 3.53 1mpqB1 THR 322 H -0.03 0.51 0.30 -0.55 8.28 8.52 1mpqB1 THR 322 HA 0.11 0.23 1.12 -0.75 4.39 5.09 1mpqB1 THR 322 HB 0.30 -0.00 0.31 -0.04 4.32 4.89 1mpqB1 THR 322 HG23 0.17 0.01 -0.01 -0.04 1.22 1.36 1mpqB1 VAL 323 H 0.08 0.37 0.23 -0.55 8.24 8.37 1mpqB1 VAL 323 HA 0.06 0.22 1.07 -0.75 4.13 4.73 1mpqB1 VAL 323 HB 0.09 -0.08 -0.05 -0.04 2.12 2.05 1mpqB1 VAL 323 HG13 0.07 0.01 -0.11 -0.04 0.97 0.90 1mpqB1 VAL 323 HG23 0.03 -0.01 -0.14 -0.04 0.95 0.78 1mpqB1 MET 324 H 0.11 0.53 0.32 -0.55 8.47 8.90 1mpqB1 MET 324 HA 0.14 0.13 0.89 -0.75 4.52 4.93 1mpqB1 MET 324 HB2 0.13 -0.00 0.24 -0.04 2.15 2.48 1mpqB1 MET 324 HB3 0.14 0.00 0.07 -0.04 2.03 2.20 1mpqB1 MET 324 HG2 0.11 -0.05 -0.07 -0.04 2.63 2.58 1mpqB1 MET 324 HG3 0.11 0.11 -0.02 -0.04 2.56 2.73 1mpqB1 MET 324 HE3 0.10 0.02 0.03 -0.04 2.10 2.21 1mpqB1 GLU 325 H 0.14 0.54 0.38 -0.55 8.60 9.12 1mpqB1 GLU 325 HA 0.10 0.38 1.14 -0.75 4.29 5.17 1mpqB1 GLU 325 HB2 0.13 -0.05 -0.06 -0.04 2.09 2.08 1mpqB1 GLU 325 HB3 0.15 -0.01 0.06 -0.04 1.99 2.14 1mpqB1 GLU 325 HG2 0.12 -0.00 -0.24 -0.04 2.34 2.17 1mpqB1 GLU 325 HG3 0.14 0.06 -0.03 -0.04 2.34 2.47 1mpqB1 ILE 326 H 0.03 0.44 0.35 -0.55 8.25 8.52 1mpqB1 ILE 326 HA 0.07 0.37 1.19 -0.75 4.18 5.05 1mpqB1 ILE 326 HB 0.02 -0.05 0.25 -0.04 1.89 2.07 1mpqB1 ILE 326 HG12 0.07 0.02 0.11 -0.04 1.49 1.65 1mpqB1 ILE 326 HG13 0.08 0.09 -0.40 -0.04 1.21 0.94 1mpqB1 ILE 326 HG23 0.01 0.01 -0.03 -0.04 0.93 0.87 1mpqB1 ILE 326 HD13 0.04 -0.00 -0.03 -0.04 0.88 0.85 1mpqB1 GLY 327 H -0.04 0.57 0.41 -0.55 8.43 8.83 1mpqB1 GLY 327 HA2 -0.66 0.30 1.31 -0.51 4.01 4.45 1mpqB1 GLY 327 HA3 -1.31 -0.09 0.36 -0.51 4.01 2.46 1mpqB1 TYR 328 H 0.02 0.50 0.45 -0.55 8.29 8.71 1mpqB1 TYR 328 HA 0.16 0.30 1.29 -0.75 4.56 5.57 1mpqB1 TYR 328 HB2 0.07 -0.01 0.00 -0.04 3.06 3.09 1mpqB1 TYR 328 HB3 0.08 -0.02 0.22 -0.04 2.98 3.22 1mpqB1 TYR 328 HD2 0.17 -0.04 -0.03 -0.04 7.15 7.21 1mpqB1 TYR 328 HE2 0.11 -0.04 -0.10 -0.04 6.85 6.79 1mpqB1 ASP 329 H -0.28 0.57 0.45 -0.55 8.40 8.59 1mpqB1 ASP 329 HA 0.07 0.42 1.35 -0.75 4.63 5.72 1mpqB1 ASP 329 HB2 0.05 -0.11 0.04 -0.04 2.71 2.64 1mpqB1 ASP 329 HB3 0.30 -0.01 0.03 -0.04 2.70 2.98 1mpqB1 ASN 330 H 0.30 0.33 0.27 -0.55 8.53 8.88 1mpqB1 ASN 330 HA 0.06 0.26 0.94 -0.75 4.76 5.28 1mpqB1 ASN 330 HB2 0.03 0.08 -0.04 -0.04 2.88 2.90 1mpqB1 ASN 330 HB3 0.28 -0.02 0.12 -0.04 2.79 3.13 1mpqB1 ASN 330 HD21 0.18 -0.03 -0.09 -0.04 7.03 7.05 1mpqB1 ASN 330 HD22 0.23 -0.00 0.00 -0.04 7.74 7.93 1mpqB1 VAL 331 H 0.15 0.65 0.34 -0.55 8.24 8.83 1mpqB1 VAL 331 HA 0.33 0.32 1.11 -0.75 4.13 5.13 1mpqB1 VAL 331 HB 0.12 0.00 0.10 -0.04 2.12 2.30 1mpqB1 VAL 331 HG13 0.20 -0.01 -0.19 -0.04 0.97 0.93 1mpqB1 VAL 331 HG23 -0.10 -0.04 -0.34 -0.04 0.95 0.43 1mpqB1 GLU 332 H 0.27 0.49 0.29 -0.55 8.60 9.10 1mpqB1 GLU 332 HA 0.32 0.31 1.12 -0.75 4.29 5.28 1mpqB1 GLU 332 HB2 0.21 -0.01 -0.03 -0.04 2.09 2.22 1mpqB1 GLU 332 HB3 0.17 -0.07 0.16 -0.04 1.99 2.21 1mpqB1 GLU 332 HG2 -0.01 0.08 -0.53 -0.04 2.34 1.84 1mpqB1 GLU 332 HG3 0.07 0.14 -0.24 -0.04 2.34 2.27 1mpqB1 SER 333 H -0.38 0.52 0.14 -0.55 8.46 8.20 1mpqB1 SER 333 HA -0.68 0.13 0.41 -0.75 4.49 3.60 1mpqB1 SER 333 HB2 -2.94 0.04 0.02 -0.04 3.95 1.03 1mpqB1 SER 333 HB3 -0.93 -0.18 0.07 -0.04 3.93 2.85 1mpqB1 GLN 334 H -0.26 0.64 0.12 -0.55 8.47 8.42 1mpqB1 GLN 334 HA -0.11 0.08 0.39 -0.75 4.36 3.97 1mpqB1 GLN 334 HB2 -0.11 -0.01 -0.19 -0.04 2.15 1.80 1mpqB1 GLN 334 HB3 -0.09 -0.00 -0.13 -0.04 2.02 1.75 1mpqB1 GLN 334 HG2 -0.05 0.17 -0.23 -0.04 2.40 2.26 1mpqB1 GLN 334 HG3 -0.05 0.04 0.01 -0.04 2.39 2.35 1mpqB1 GLN 334 HE21 -0.01 0.04 0.04 -0.04 6.97 7.00 1mpqB1 GLN 334 HE22 -0.02 0.08 0.02 -0.04 7.69 7.73 1mpqB1 ARG 335 H -0.26 0.03 0.01 -0.55 8.46 7.68 1mpqB1 ARG 335 HA -0.12 0.11 0.47 -0.75 4.34 4.04 1mpqB1 ARG 335 HB2 -0.16 0.16 0.25 -0.04 1.90 2.11 1mpqB1 ARG 335 HB3 -0.31 -0.20 0.17 -0.04 1.80 1.42 1mpqB1 ARG 335 HG2 -0.19 -0.03 -0.10 -0.04 1.67 1.31 1mpqB1 ARG 335 HG3 -0.12 0.01 0.04 -0.04 1.67 1.57 1mpqB1 ARG 335 HD2 -0.10 0.06 0.00 -0.04 3.22 3.13 1mpqB1 ARG 335 HD3 -0.19 -0.10 0.09 -0.04 3.22 2.99 1mpqB1 THR 336 H -0.40 -0.06 -0.15 -0.55 8.28 7.12 1mpqB1 THR 336 HA -0.14 0.33 0.69 -0.75 4.39 4.51 1mpqB1 THR 336 HB -0.13 0.04 0.09 -0.04 4.32 4.28 1mpqB1 THR 336 HG23 -0.29 -0.01 -0.14 -0.04 1.22 0.74 1mpqB1 GLY 337 H -0.23 0.48 -0.25 -0.55 8.43 7.88 1mpqB1 GLY 337 HA2 -0.07 0.11 0.30 -0.51 4.01 3.84 1mpqB1 GLY 337 HA3 -0.05 0.07 0.40 -0.51 4.01 3.91 1mpqB1 ASP 338 H -0.21 -0.10 -0.49 -0.55 8.40 7.06 1mpqB1 ASP 338 HA 0.07 0.18 0.59 -0.75 4.63 4.71 1mpqB1 ASP 338 HB2 0.02 -0.13 -0.15 -0.04 2.71 2.41 1mpqB1 ASP 338 HB3 0.28 -0.08 -0.04 -0.04 2.70 2.81 1mpqB1 LYS 339 H 0.25 0.18 0.18 -0.55 8.42 8.47 1mpqB1 LYS 339 HA 0.46 0.31 1.23 -0.75 4.32 5.57 1mpqB1 LYS 339 HB2 0.17 -0.03 0.06 -0.04 1.87 2.02 1mpqB1 LYS 339 HB3 0.20 0.06 -0.16 -0.04 1.79 1.85 1mpqB1 LYS 339 HG2 0.21 0.02 -0.21 -0.04 1.46 1.44 1mpqB1 LYS 339 HG3 0.15 0.04 -0.52 -0.04 1.46 1.09 1mpqB1 LYS 339 HD2 0.12 -0.03 -0.07 -0.04 1.69 1.68 1mpqB1 LYS 339 HD3 0.16 -0.00 -0.11 -0.04 1.68 1.68 1mpqB1 LYS 339 HE2 0.10 -0.03 -0.05 -0.04 2.99 2.97 1mpqB1 LYS 339 HE3 0.14 0.00 -0.09 -0.04 2.99 3.00 1mpqB1 ASN 340 H 0.24 0.68 0.42 -0.55 8.53 9.32 1mpqB1 ASN 340 HA -0.01 0.06 1.02 -0.75 4.76 5.07 1mpqB1 ASN 340 HB2 -0.28 0.10 0.26 -0.04 2.88 2.92 1mpqB1 ASN 340 HB3 -0.25 -0.07 0.16 -0.04 2.79 2.59 1mpqB1 ASN 340 HD21 -3.03 0.00 -0.16 -0.04 7.03 3.80 1mpqB1 ASN 340 HD22 -1.67 0.30 0.01 -0.04 7.74 6.34 1mpqB1 ASN 341 H 0.07 0.40 0.30 -0.55 8.53 8.74 1mpqB1 ASN 341 HA -0.02 0.08 0.49 -0.75 4.76 4.56 1mpqB1 ASN 341 HB2 -0.04 0.23 0.33 -0.04 2.88 3.36 1mpqB1 ASN 341 HB3 0.11 -0.02 0.08 -0.04 2.79 2.92 1mpqB1 ASN 341 HD21 0.15 -0.01 0.01 -0.04 7.03 7.14 1mpqB1 ASN 341 HD22 0.16 -0.01 -0.09 -0.04 7.74 7.76 1mpqB1 GLN 342 H -0.14 0.57 0.42 -0.55 8.47 8.78 1mpqB1 GLN 342 HA 0.12 0.31 1.00 -0.75 4.36 5.03 1mpqB1 GLN 342 HB2 0.11 -0.06 -0.30 -0.04 2.15 1.86 1mpqB1 GLN 342 HB3 0.07 -0.10 -0.05 -0.04 2.02 1.89 1mpqB1 GLN 342 HG2 0.11 0.05 -0.29 -0.04 2.40 2.23 1mpqB1 GLN 342 HG3 0.19 0.05 -0.22 -0.04 2.39 2.36 1mpqB1 GLN 342 HE21 0.08 0.13 -0.43 -0.04 6.97 6.72 1mpqB1 GLN 342 HE22 0.12 -0.06 -0.20 -0.04 7.69 7.52 1mpqB1 TYR 343 H -0.07 0.46 0.35 -0.55 8.29 8.48 1mpqB1 TYR 343 HA 0.20 0.34 0.99 -0.75 4.56 5.34 1mpqB1 TYR 343 HB2 0.20 0.06 0.24 -0.04 3.06 3.52 1mpqB1 TYR 343 HB3 0.35 -0.01 0.07 -0.04 2.98 3.34 1mpqB1 TYR 343 HD2 0.17 0.03 -0.14 -0.04 7.15 7.17 1mpqB1 TYR 343 HE2 0.24 0.00 -0.02 -0.04 6.85 7.03 1mpqB1 LYS 344 H 0.24 0.63 0.44 -0.55 8.42 9.18 1mpqB1 LYS 344 HA 0.18 0.34 1.16 -0.75 4.32 5.23 1mpqB1 LYS 344 HB2 0.21 -0.04 0.02 -0.04 1.87 2.02 1mpqB1 LYS 344 HB3 0.18 -0.14 0.10 -0.04 1.79 1.89 1mpqB1 LYS 344 HG2 0.25 0.01 -0.13 -0.04 1.46 1.54 1mpqB1 LYS 344 HG3 0.27 -0.02 -0.06 -0.04 1.46 1.61 1mpqB1 LYS 344 HD2 0.26 0.07 -0.15 -0.04 1.69 1.83 1mpqB1 LYS 344 HD3 0.27 -0.10 -0.06 -0.04 1.68 1.75 1mpqB1 LYS 344 HE2 0.19 -0.14 -0.28 -0.04 2.99 2.72 1mpqB1 LYS 344 HE3 0.21 0.05 -0.21 -0.04 2.99 3.00 1mpqB1 ILE 345 H 0.30 0.46 0.33 -0.55 8.25 8.79 1mpqB1 ILE 345 HA 0.18 0.29 1.22 -0.75 4.18 5.12 1mpqB1 ILE 345 HB 0.32 -0.03 0.27 -0.04 1.89 2.40 1mpqB1 ILE 345 HG12 0.16 0.02 0.03 -0.04 1.49 1.65 1mpqB1 ILE 345 HG13 0.38 -0.12 -0.79 -0.04 1.21 0.64 1mpqB1 ILE 345 HG23 0.14 -0.00 -0.05 -0.04 0.93 0.98 1mpqB1 ILE 345 HD13 0.30 -0.00 -0.03 -0.04 0.88 1.10 1mpqB1 THR 346 H 0.18 0.72 0.45 -0.55 8.28 9.08 1mpqB1 THR 346 HA 0.28 0.32 1.31 -0.75 4.39 5.54 1mpqB1 THR 346 HB 0.18 -0.17 0.02 -0.04 4.32 4.31 1mpqB1 THR 346 HG23 0.29 -0.01 -0.32 -0.04 1.22 1.14 1mpqB1 LEU 347 H 0.27 0.62 0.38 -0.55 8.37 9.09 1mpqB1 LEU 347 HA 0.16 0.16 1.04 -0.75 4.35 4.96 1mpqB1 LEU 347 HB2 0.15 -0.01 0.01 -0.04 1.64 1.75 1mpqB1 LEU 347 HB3 0.16 -0.04 0.27 -0.04 1.64 1.98 1mpqB1 LEU 347 HG 0.09 -0.02 0.04 -0.04 1.64 1.71 1mpqB1 LEU 347 HD13 0.09 -0.01 -0.04 -0.04 0.93 0.94 1mpqB1 LEU 347 HD23 0.12 0.03 0.12 -0.04 0.89 1.12 1mpqB1 ALA 348 H 0.16 0.91 0.42 -0.55 8.40 9.35 1mpqB1 ALA 348 HA 0.24 0.26 1.18 -0.75 4.34 5.26 1mpqB1 ALA 348 HB3 0.23 -0.05 -0.08 -0.04 1.41 1.47 1mpqB1 GLN 349 H 0.17 0.65 0.44 -0.55 8.47 9.18 1mpqB1 GLN 349 HA -0.02 0.21 1.18 -0.75 4.36 4.97 1mpqB1 GLN 349 HB2 0.03 -0.02 0.14 -0.04 2.15 2.25 1mpqB1 GLN 349 HB3 0.08 -0.05 0.34 -0.04 2.02 2.35 1mpqB1 GLN 349 HG2 -0.15 -0.06 0.07 -0.04 2.40 2.21 1mpqB1 GLN 349 HG3 -0.73 0.05 -0.01 -0.04 2.39 1.66 1mpqB1 GLN 349 HE21 -0.37 -0.06 -0.03 -0.04 6.97 6.47 1mpqB1 GLN 349 HE22 -0.45 -0.06 0.02 -0.04 7.69 7.16 1mpqB1 GLN 350 H -0.12 0.26 0.13 -0.55 8.47 8.19 1mpqB1 GLN 350 HA 0.18 0.46 1.41 -0.75 4.36 5.65 1mpqB1 GLN 350 HB2 0.14 0.03 -0.04 -0.04 2.15 2.23 1mpqB1 GLN 350 HB3 0.10 -0.12 -0.19 -0.04 2.02 1.77 1mpqB1 GLN 350 HG2 -0.00 -0.09 -0.15 -0.04 2.40 2.11 1mpqB1 GLN 350 HG3 -0.00 0.05 -0.31 -0.04 2.39 2.08 1mpqB1 GLN 350 HE21 -0.00 0.03 -0.15 -0.04 6.97 6.81 1mpqB1 GLN 350 HE22 -0.01 0.03 -0.18 -0.04 7.69 7.48 1mpqB1 TRP 351 H 0.43 0.44 0.40 -0.55 7.97 8.70 1mpqB1 TRP 351 HA 0.03 0.32 0.99 -0.75 4.62 5.21 1mpqB1 TRP 351 HB2 0.02 -0.06 0.27 -0.04 3.23 3.42 1mpqB1 TRP 351 HB3 0.01 0.02 0.10 -0.04 3.23 3.32 1mpqB1 TRP 351 HD1 0.01 0.00 0.01 -0.04 7.22 7.21 1mpqB1 TRP 351 HE1 0.00 -0.03 -0.01 -0.04 10.20 10.11 1mpqB1 TRP 351 HE3 0.05 0.19 0.05 -0.04 7.59 7.84 1mpqB1 TRP 351 HZ2 -0.01 -0.03 -0.02 -0.04 7.44 7.34 1mpqB1 TRP 351 HZ3 0.06 0.05 -0.01 -0.04 7.13 7.18 1mpqB1 TRP 351 HH2 0.01 -0.02 -0.01 -0.04 7.19 7.12 1mpqB1 GLN 352 H 0.09 0.51 0.26 -0.55 8.47 8.78 1mpqB1 GLN 352 HA 0.08 0.22 0.97 -0.75 4.36 4.87 1mpqB1 GLN 352 HB2 -0.00 0.19 -0.02 -0.04 2.15 2.28 1mpqB1 GLN 352 HB3 0.03 -0.15 -0.13 -0.04 2.02 1.73 1mpqB1 GLN 352 HG2 0.02 0.06 -0.29 -0.04 2.40 2.14 1mpqB1 GLN 352 HG3 0.00 0.02 -0.19 -0.04 2.39 2.18 1mpqB1 GLN 352 HE21 -0.05 -0.15 -0.44 -0.04 6.97 6.29 1mpqB1 GLN 352 HE22 -0.00 0.45 0.12 -0.04 7.69 8.22 1mpqB1 ALA 353 H 0.02 0.47 0.05 -0.55 8.40 8.39 1mpqB1 ALA 353 HA 0.04 0.04 0.42 -0.75 4.34 4.09 1mpqB1 ALA 353 HB3 0.02 0.01 0.06 -0.04 1.41 1.45 1mpqB1 GLY 354 H 0.03 0.56 0.25 -0.55 8.43 8.73 1mpqB1 GLY 354 HA2 0.04 -0.01 0.37 -0.51 4.01 3.90 1mpqB1 GLY 354 HA3 0.04 0.03 0.55 -0.51 4.01 4.13 1mpqB1 ASP 355 H 0.04 0.09 0.14 -0.55 8.40 8.11 1mpqB1 ASP 355 HA -0.01 0.38 0.88 -0.75 4.63 5.13 1mpqB1 ASP 355 HB2 -0.02 0.03 0.20 -0.04 2.71 2.88 1mpqB1 ASP 355 HB3 -0.00 0.02 0.13 -0.04 2.70 2.80 1mpqB1 SER 356 H 0.06 0.06 -0.27 -0.55 8.46 7.76 1mpqB1 SER 356 HA 0.07 0.38 1.11 -0.75 4.49 5.29 1mpqB1 SER 356 HB2 0.15 0.07 -0.02 -0.04 3.95 4.11 1mpqB1 SER 356 HB3 0.23 -0.13 -0.04 -0.04 3.93 3.95 1mpqB1 ILE 357 H 0.05 0.22 0.08 -0.55 8.25 8.05 1mpqB1 ILE 357 HA -0.07 0.17 0.47 -0.75 4.18 4.00 1mpqB1 ILE 357 HB -0.07 -0.00 0.03 -0.04 1.89 1.80 1mpqB1 ILE 357 HG12 -0.26 -0.01 0.07 -0.04 1.49 1.25 1mpqB1 ILE 357 HG13 -0.09 0.04 -0.00 -0.04 1.21 1.11 1mpqB1 ILE 357 HG23 -0.48 -0.00 -0.23 -0.04 0.93 0.18 1mpqB1 ILE 357 HD13 -0.08 -0.01 -0.10 -0.04 0.88 0.65 1mpqB1 TRP 358 H 0.26 -0.08 -0.45 -0.55 7.97 7.15 1mpqB1 TRP 358 HA 0.17 0.22 0.77 -0.75 4.62 5.03 1mpqB1 TRP 358 HB2 0.13 -0.03 -0.06 -0.04 3.23 3.23 1mpqB1 TRP 358 HB3 0.26 0.03 0.05 -0.04 3.23 3.53 1mpqB1 TRP 358 HD1 0.11 -0.01 -0.07 -0.04 7.22 7.21 1mpqB1 TRP 358 HE1 0.13 0.00 -0.04 -0.04 10.20 10.25 1mpqB1 TRP 358 HE3 0.41 0.04 0.01 -0.04 7.59 8.01 1mpqB1 TRP 358 HZ2 0.27 -0.02 -0.06 -0.04 7.44 7.58 1mpqB1 TRP 358 HZ3 -0.16 -0.02 -0.05 -0.04 7.13 6.86 1mpqB1 TRP 358 HH2 0.16 -0.09 -0.03 -0.04 7.19 7.19 1mpqB1 SER 359 H 0.12 0.22 -0.43 -0.55 8.46 7.82 1mpqB1 SER 359 HA 0.10 0.07 0.44 -0.75 4.49 4.34 1mpqB1 SER 359 HB2 0.02 0.15 -0.20 -0.04 3.95 3.88 1mpqB1 SER 359 HB3 0.03 0.26 -0.37 -0.04 3.93 3.81 1mpqB1 ARG 360 H -0.14 0.26 0.24 -0.55 8.46 8.26 1mpqB1 ARG 360 HA -0.25 0.16 0.58 -0.75 4.34 4.08 1mpqB1 ARG 360 HB2 -0.83 0.07 0.14 -0.04 1.90 1.24 1mpqB1 ARG 360 HB3 -0.51 -0.09 0.16 -0.04 1.80 1.33 1mpqB1 ARG 360 HG2 -1.56 0.12 -0.39 -0.04 1.67 -0.21 1mpqB1 ARG 360 HG3 -2.91 -0.11 -0.11 -0.04 1.67 -1.50 1mpqB1 ARG 360 HD2 -0.60 -0.10 -0.30 -0.04 3.22 2.18 1mpqB1 ARG 360 HD3 -0.40 0.08 -0.08 -0.04 3.22 2.79 1mpqB1 PRO 361 HA -0.14 0.24 0.55 -0.51 4.44 4.59 1mpqB1 PRO 361 HB2 -0.03 0.04 0.00 -0.04 2.28 2.25 1mpqB1 PRO 361 HB3 -0.07 -0.00 0.07 -0.04 2.02 1.98 1mpqB1 PRO 361 HG2 -0.02 -0.05 0.10 -0.04 2.03 2.02 1mpqB1 PRO 361 HG3 -0.04 0.03 0.08 -0.04 2.03 2.06 1mpqB1 PRO 361 HD2 -0.02 0.16 0.53 -0.04 3.68 4.31 1mpqB1 PRO 361 HD3 -0.04 0.08 0.21 -0.04 3.65 3.86 1mpqB1 ALA 362 H -0.04 0.43 0.44 -0.55 8.40 8.68 1mpqB1 ALA 362 HA 0.06 0.30 0.99 -0.75 4.34 4.94 1mpqB1 ALA 362 HB3 0.01 0.01 0.04 -0.04 1.41 1.42 1mpqB1 ILE 363 H 0.21 0.63 0.39 -0.55 8.25 8.93 1mpqB1 ILE 363 HA 0.12 0.20 1.13 -0.75 4.18 4.87 1mpqB1 ILE 363 HB 0.19 -0.01 0.26 -0.04 1.89 2.29 1mpqB1 ILE 363 HG12 0.03 0.00 0.04 -0.04 1.49 1.52 1mpqB1 ILE 363 HG13 0.05 -0.05 -0.29 -0.04 1.21 0.89 1mpqB1 ILE 363 HG23 0.07 -0.00 -0.07 -0.04 0.93 0.89 1mpqB1 ILE 363 HD13 -0.03 -0.00 -0.03 -0.04 0.88 0.77 1mpqB1 ARG 364 H 0.20 0.79 0.38 -0.55 8.46 9.28 1mpqB1 ARG 364 HA 0.32 0.34 1.16 -0.75 4.34 5.40 1mpqB1 ARG 364 HB2 0.29 -0.05 -0.02 -0.04 1.90 2.08 1mpqB1 ARG 364 HB3 0.29 -0.03 -0.10 -0.04 1.80 1.91 1mpqB1 ARG 364 HG2 0.15 -0.01 -0.22 -0.04 1.67 1.55 1mpqB1 ARG 364 HG3 0.16 -0.08 -0.35 -0.04 1.67 1.36 1mpqB1 ARG 364 HD2 0.12 0.06 -0.19 -0.04 3.22 3.16 1mpqB1 ARG 364 HD3 0.11 -0.07 -0.16 -0.04 3.22 3.06 1mpqB1 VAL 365 H 0.31 0.41 0.33 -0.55 8.24 8.74 1mpqB1 VAL 365 HA 0.21 0.28 1.09 -0.75 4.13 4.96 1mpqB1 VAL 365 HB 0.29 -0.00 0.33 -0.04 2.12 2.69 1mpqB1 VAL 365 HG13 0.13 0.00 0.07 -0.04 0.97 1.14 1mpqB1 VAL 365 HG23 0.27 -0.01 -0.10 -0.04 0.95 1.07 1mpqB1 PHE 366 H -0.32 0.57 0.40 -0.55 8.34 8.44 1mpqB1 PHE 366 HA 0.19 0.29 1.24 -0.75 4.62 5.58 1mpqB1 PHE 366 HB2 0.20 0.03 -0.07 -0.04 3.15 3.28 1mpqB1 PHE 366 HB3 0.18 -0.09 -0.21 -0.04 3.06 2.90 1mpqB1 PHE 366 HD2 0.22 0.01 -0.39 -0.04 7.28 7.07 1mpqB1 PHE 366 HE2 0.17 0.06 -0.36 -0.04 7.38 7.20 1mpqB1 PHE 366 HZ 0.10 0.06 -0.29 -0.04 7.32 7.14 1mpqB1 ALA 367 H 0.39 0.51 0.40 -0.55 8.40 9.16 1mpqB1 ALA 367 HA 0.41 0.22 1.16 -0.75 4.34 5.37 1mpqB1 ALA 367 HB3 0.27 0.00 0.15 -0.04 1.41 1.80 1mpqB1 THR 368 H 0.60 0.60 0.39 -0.55 8.28 9.32 1mpqB1 THR 368 HA 0.40 0.28 1.19 -0.75 4.39 5.51 1mpqB1 THR 368 HB 0.52 -0.07 0.14 -0.04 4.32 4.87 1mpqB1 THR 368 HG23 0.41 -0.02 -0.15 -0.04 1.22 1.41 1mpqB1 TYR 369 H 0.38 0.46 0.37 -0.55 8.29 8.95 1mpqB1 TYR 369 HA 0.26 0.22 1.20 -0.75 4.56 5.49 1mpqB1 TYR 369 HB2 0.18 -0.01 0.08 -0.04 3.06 3.27 1mpqB1 TYR 369 HB3 0.17 0.01 0.24 -0.04 2.98 3.37 1mpqB1 TYR 369 HD2 0.18 -0.04 -0.04 -0.04 7.15 7.21 1mpqB1 TYR 369 HE2 0.03 -0.03 -0.05 -0.04 6.85 6.75 1mpqB1 ALA 370 H -0.54 0.66 0.41 -0.55 8.40 8.37 1mpqB1 ALA 370 HA -0.27 0.39 1.29 -0.75 4.34 4.99 1mpqB1 ALA 370 HB3 -0.41 -0.03 -0.02 -0.04 1.41 0.91 1mpqB1 LYS 371 H -0.56 0.52 0.38 -0.55 8.42 8.20 1mpqB1 LYS 371 HA -0.79 0.27 1.18 -0.75 4.32 4.23 1mpqB1 LYS 371 HB2 -0.44 -0.01 0.12 -0.04 1.87 1.49 1mpqB1 LYS 371 HB3 -1.02 -0.03 0.21 -0.04 1.79 0.90 1mpqB1 LYS 371 HG2 -0.22 -0.08 0.00 -0.04 1.46 1.12 1mpqB1 LYS 371 HG3 -0.33 0.11 -0.30 -0.04 1.46 0.90 1mpqB1 LYS 371 HD2 -0.22 0.05 0.01 -0.04 1.69 1.48 1mpqB1 LYS 371 HD3 0.02 -0.07 -0.01 -0.04 1.68 1.58 1mpqB1 LYS 371 HE2 -0.08 -0.05 -0.05 -0.04 2.99 2.76 1mpqB1 LYS 371 HE3 -0.03 -0.07 -0.06 -0.04 2.99 2.80 1mpqB1 TRP 372 H -1.13 0.29 0.15 -0.55 7.97 6.72 1mpqB1 TRP 372 HA -0.10 0.30 1.24 -0.75 4.62 5.30 1mpqB1 TRP 372 HB2 -0.08 -0.06 0.04 -0.04 3.23 3.10 1mpqB1 TRP 372 HB3 -0.11 -0.06 -0.09 -0.04 3.23 2.93 1mpqB1 TRP 372 HD1 -0.05 0.13 -0.46 -0.04 7.22 6.79 1mpqB1 TRP 372 HE1 -0.03 0.37 -0.25 -0.04 10.20 10.25 1mpqB1 TRP 372 HE3 -0.31 -0.09 -0.40 -0.04 7.59 6.75 1mpqB1 TRP 372 HZ2 -0.01 0.07 -0.10 -0.04 7.44 7.36 1mpqB1 TRP 372 HZ3 -0.85 0.02 -0.21 -0.04 7.13 6.04 1mpqB1 TRP 372 HH2 -0.10 0.04 -0.27 -0.04 7.19 6.82 1mpqB1 ASP 373 H 0.20 0.41 0.16 -0.55 8.40 8.63 1mpqB1 ASP 373 HA 0.06 0.16 0.95 -0.75 4.63 5.05 1mpqB1 ASP 373 HB2 -0.00 0.09 -0.02 -0.04 2.71 2.74 1mpqB1 ASP 373 HB3 0.08 -0.01 0.15 -0.04 2.70 2.88 1mpqB1 GLU 374 H 0.19 0.91 0.35 -0.55 8.60 9.51 1mpqB1 GLU 374 HA 0.01 0.08 1.18 -0.75 4.29 4.81 1mpqB1 GLU 374 HB2 -0.01 -0.05 0.19 -0.04 2.09 2.18 1mpqB1 GLU 374 HB3 -0.20 0.03 0.24 -0.04 1.99 2.01 1mpqB1 GLU 374 HG2 0.11 -0.01 0.00 -0.04 2.34 2.40 1mpqB1 GLU 374 HG3 0.17 0.09 0.09 -0.04 2.34 2.65 1mpqB1 LYS 375 H 0.08 0.24 0.04 -0.55 8.42 8.22 1mpqB1 LYS 375 HA 0.13 0.20 0.84 -0.75 4.32 4.74 1mpqB1 LYS 375 HB2 0.18 0.08 0.16 -0.04 1.87 2.25 1mpqB1 LYS 375 HB3 0.15 -0.05 0.23 -0.04 1.79 2.07 1mpqB1 LYS 375 HG2 0.10 -0.00 -0.03 -0.04 1.46 1.49 1mpqB1 LYS 375 HG3 0.10 -0.02 -0.38 -0.04 1.46 1.12 1mpqB1 LYS 375 HD2 0.10 0.09 0.05 -0.04 1.69 1.89 1mpqB1 LYS 375 HD3 0.09 -0.03 0.04 -0.04 1.68 1.74 1mpqB1 LYS 375 HE2 0.07 -0.02 -0.02 -0.04 2.99 2.97 1mpqB1 LYS 375 HE3 0.07 0.02 -0.06 -0.04 2.99 2.98 1mpqB1 TRP 376 H 0.00 0.23 -0.07 -0.55 7.97 7.59 1mpqB1 TRP 376 HA -0.00 0.11 0.52 -0.75 4.62 4.49 1mpqB1 TRP 376 HB2 -0.13 0.01 -0.05 -0.04 3.23 3.01 1mpqB1 TRP 376 HB3 -0.04 0.07 -0.35 -0.04 3.23 2.86 1mpqB1 TRP 376 HD1 -0.01 -0.13 -0.60 -0.04 7.22 6.44 1mpqB1 TRP 376 HE1 -0.01 0.31 -0.01 -0.04 10.20 10.45 1mpqB1 TRP 376 HE3 -0.38 0.11 -0.25 -0.04 7.59 7.02 1mpqB1 TRP 376 HZ2 -0.07 0.01 -0.30 -0.04 7.44 7.05 1mpqB1 TRP 376 HZ3 -1.71 0.03 -0.26 -0.04 7.13 5.14 1mpqB1 TRP 376 HH2 -0.08 0.06 -0.15 -0.04 7.19 6.98 1mpqB1 GLY 377 H 0.32 0.67 0.26 -0.55 8.43 9.13 1mpqB1 GLY 377 HA2 -0.10 0.05 0.38 -0.51 4.01 3.84 1mpqB1 GLY 377 HA3 0.16 -0.04 0.21 -0.51 4.01 3.83 1mpqB1 TYR 378 H 0.31 0.11 0.10 -0.55 8.29 8.26 1mpqB1 TYR 378 HA -0.09 0.35 0.84 -0.75 4.56 4.90 1mpqB1 TYR 378 HB2 -0.04 -0.06 -0.02 -0.04 3.06 2.90 1mpqB1 TYR 378 HB3 -0.63 0.07 -0.24 -0.04 2.98 2.14 1mpqB1 TYR 378 HD2 -0.01 0.10 -0.19 -0.04 7.15 7.01 1mpqB1 TYR 378 HE2 0.11 0.02 -0.08 -0.04 6.85 6.86 1mpqB1 ASP 379 H -0.32 0.69 0.11 -0.55 8.40 8.33 1mpqB1 ASP 379 HA 0.09 0.08 0.69 -0.75 4.63 4.74 1mpqB1 ASP 379 HB2 -0.49 0.08 -0.01 -0.04 2.71 2.25 1mpqB1 ASP 379 HB3 -0.29 0.21 0.17 -0.04 2.70 2.75 1mpqB1 TYR 380 H 0.14 0.27 0.13 -0.55 8.29 8.28 1mpqB1 TYR 380 HA -0.78 0.14 0.78 -0.75 4.56 3.94 1mpqB1 TYR 380 HB2 -0.01 0.05 0.00 -0.04 3.06 3.06 1mpqB1 TYR 380 HB3 -0.03 -0.01 0.12 -0.04 2.98 3.03 1mpqB1 TYR 380 HD2 -0.71 0.00 -0.07 -0.04 7.15 6.33 1mpqB1 TYR 380 HE2 -0.23 0.00 -0.10 -0.04 6.85 6.47 1mpqB1 THR 381 H 0.21 0.01 -0.10 -0.55 8.28 7.85 1mpqB1 THR 381 HA 0.20 0.14 0.55 -0.75 4.39 4.52 1mpqB1 THR 381 HB 0.15 0.00 0.06 -0.04 4.32 4.49 1mpqB1 THR 381 HG23 0.23 0.00 0.02 -0.04 1.22 1.43 1mpqB1 GLY 382 H 0.13 0.12 0.14 -0.55 8.43 8.27 1mpqB1 GLY 382 HA2 0.06 0.03 0.32 -0.51 4.01 3.91 1mpqB1 GLY 382 HA3 0.08 0.04 0.46 -0.51 4.01 4.09 1mpqB1 ASN 383 H -0.11 0.10 0.29 -0.55 8.53 8.26 1mpqB1 ASN 383 HA -0.41 0.20 0.67 -0.75 4.76 4.47 1mpqB1 ASN 383 HB2 -0.15 -0.00 0.15 -0.04 2.88 2.83 1mpqB1 ASN 383 HB3 -0.10 0.11 -0.16 -0.04 2.79 2.60 1mpqB1 ASN 383 HD21 -1.54 0.21 0.04 -0.04 7.03 5.69 1mpqB1 ASN 383 HD22 -0.91 0.11 0.04 -0.04 7.74 6.94 1mpqB1 ALA 384 H -0.72 0.09 0.12 -0.55 8.40 7.34 1mpqB1 ALA 384 HA -0.61 0.17 0.46 -0.75 4.34 3.61 1mpqB1 ALA 384 HB3 -0.18 0.01 -0.01 -0.04 1.41 1.19 1mpqB1 ASP 385 H -0.72 -0.16 -0.46 -0.55 8.40 6.51 1mpqB1 ASP 385 HA -0.14 0.21 0.67 -0.75 4.63 4.62 1mpqB1 ASP 385 HB2 -1.70 -0.03 0.01 -0.04 2.71 0.96 1mpqB1 ASP 385 HB3 -0.65 -0.06 0.03 -0.04 2.70 1.98 1mpqB1 ASN 386 H -0.27 -0.10 0.02 -0.55 8.53 7.64 1mpqB1 ASN 386 HA -0.07 0.08 0.36 -0.75 4.76 4.38 1mpqB1 ASN 386 HB2 -0.06 -0.37 0.26 -0.04 2.88 2.67 1mpqB1 ASN 386 HB3 -0.01 0.07 0.01 -0.04 2.79 2.81 1mpqB1 ASN 386 HD21 -0.02 0.08 -0.01 -0.04 7.03 7.04 1mpqB1 ASN 386 HD22 -0.02 -0.16 0.03 -0.04 7.74 7.55 1mpqB1 ASN 387 H -0.10 0.50 0.02 -0.55 8.53 8.41 1mpqB1 ASN 387 HA 0.03 0.08 0.77 -0.75 4.76 4.89 1mpqB1 ASN 387 HB2 0.11 -0.07 0.05 -0.04 2.88 2.93 1mpqB1 ASN 387 HB3 0.17 0.02 -0.06 -0.04 2.79 2.88 1mpqB1 ASN 387 HD21 0.13 -0.05 -0.23 -0.04 7.03 6.83 1mpqB1 ASN 387 HD22 0.27 0.55 -0.17 -0.04 7.74 8.35 1mpqB1 ALA 388 H 0.04 0.11 0.18 -0.55 8.40 8.18 1mpqB1 ALA 388 HA 0.01 0.27 0.72 -0.75 4.34 4.59 1mpqB1 ALA 388 HB3 0.01 0.02 0.06 -0.04 1.41 1.46 1mpqB1 ASN 389 H 0.04 -0.01 -0.02 -0.55 8.53 7.98 1mpqB1 ASN 389 HA -0.06 0.23 0.72 -0.75 4.76 4.90 1mpqB1 ASN 389 HB2 0.01 -0.07 0.04 -0.04 2.88 2.81 1mpqB1 ASN 389 HB3 -0.18 -0.01 0.07 -0.04 2.79 2.63 1mpqB1 ASN 389 HD21 -0.26 0.02 0.00 -0.04 7.03 6.75 1mpqB1 ASN 389 HD22 -0.56 -0.02 -0.02 -0.04 7.74 7.10 1mpqB1 PHE 390 H 0.10 0.13 -0.65 -0.55 8.34 7.37 1mpqB1 PHE 390 HA -0.15 0.15 0.34 -0.75 4.62 4.20 1mpqB1 PHE 390 HB2 -0.13 0.03 -0.13 -0.04 3.15 2.87 1mpqB1 PHE 390 HB3 -0.30 0.04 -0.01 -0.04 3.06 2.75 1mpqB1 PHE 390 HD2 -0.60 0.10 -0.31 -0.04 7.28 6.43 1mpqB1 PHE 390 HE2 0.02 0.14 -0.31 -0.04 7.38 7.19 1mpqB1 PHE 390 HZ 0.13 -0.04 -0.03 -0.04 7.32 7.34 1mpqB1 GLY 391 H -0.94 1.05 0.38 -0.55 8.43 8.38 1mpqB1 GLY 391 HA2 -1.00 -0.07 0.22 -0.51 4.01 2.65 1mpqB1 GLY 391 HA3 -0.25 0.06 0.39 -0.51 4.01 3.71 1mpqB1 LYS 392 H -0.26 0.57 -0.16 -0.55 8.42 8.02 1mpqB1 LYS 392 HA -0.05 0.10 0.63 -0.75 4.32 4.24 1mpqB1 LYS 392 HB2 -0.25 -0.00 0.02 -0.04 1.87 1.60 1mpqB1 LYS 392 HB3 -0.19 0.02 0.06 -0.04 1.79 1.64 1mpqB1 LYS 392 HG2 -0.11 0.06 -0.29 -0.04 1.46 1.08 1mpqB1 LYS 392 HG3 -0.12 -0.06 0.03 -0.04 1.46 1.27 1mpqB1 LYS 392 HD2 -0.08 -0.01 0.02 -0.04 1.69 1.58 1mpqB1 LYS 392 HD3 -0.04 0.01 -0.09 -0.04 1.68 1.52 1mpqB1 LYS 392 HE2 -0.03 -0.01 0.02 -0.04 2.99 2.92 1mpqB1 LYS 392 HE3 -0.02 0.05 -0.02 -0.04 2.99 2.95 1mpqB1 ALA 393 H -0.22 0.10 0.22 -0.55 8.40 7.96 1mpqB1 ALA 393 HA -0.48 0.14 0.39 -0.75 4.34 3.64 1mpqB1 ALA 393 HB3 -0.75 -0.01 0.10 -0.04 1.41 0.71 1mpqB1 VAL 394 H -0.15 0.34 0.35 -0.55 8.24 8.23 1mpqB1 VAL 394 HA -0.44 0.11 0.72 -0.75 4.13 3.77 1mpqB1 VAL 394 HB -0.67 0.04 -0.30 -0.04 2.12 1.15 1mpqB1 VAL 394 HG13 -1.12 -0.03 -0.32 -0.04 0.97 -0.54 1mpqB1 VAL 394 HG23 -1.29 0.02 -0.06 -0.04 0.95 -0.42 1mpqB1 PRO 395 HA 0.15 0.16 0.60 -0.51 4.44 4.84 1mpqB1 PRO 395 HB2 0.13 -0.06 0.03 -0.04 2.28 2.34 1mpqB1 PRO 395 HB3 0.06 0.10 0.17 -0.04 2.02 2.31 1mpqB1 PRO 395 HG2 0.22 -0.08 0.06 -0.04 2.03 2.18 1mpqB1 PRO 395 HG3 0.10 0.10 0.08 -0.04 2.03 2.27 1mpqB1 PRO 395 HD2 -0.24 0.12 0.22 -0.04 3.68 3.75 1mpqB1 PRO 395 HD3 -0.10 0.16 0.16 -0.04 3.65 3.82 1mpqB1 ALA 396 H 0.20 0.48 -0.01 -0.55 8.40 8.52 1mpqB1 ALA 396 HA 0.28 0.17 0.33 -0.75 4.34 4.36 1mpqB1 ALA 396 HB3 0.14 -0.02 0.08 -0.04 1.41 1.57 1mpqB1 ASP 397 H 0.19 0.01 -0.30 -0.55 8.40 7.75 1mpqB1 ASP 397 HA 0.18 0.44 0.58 -0.75 4.63 5.07 1mpqB1 ASP 397 HB2 0.09 0.00 0.10 -0.04 2.71 2.86 1mpqB1 ASP 397 HB3 0.10 0.01 -0.00 -0.04 2.70 2.77 1mpqB1 PHE 398 H 0.42 0.62 -0.49 -0.55 8.34 8.34 1mpqB1 PHE 398 HA 0.05 -0.10 0.27 -0.75 4.62 4.09 1mpqB1 PHE 398 HB2 -0.12 0.01 -0.00 -0.04 3.15 3.00 1mpqB1 PHE 398 HB3 -0.20 0.04 -0.15 -0.04 3.06 2.70 1mpqB1 PHE 398 HD2 -0.13 -0.01 -0.13 -0.04 7.28 6.97 1mpqB1 PHE 398 HE2 -0.06 -0.02 -0.05 -0.04 7.38 7.21 1mpqB1 PHE 398 HZ -0.06 -0.01 -0.03 -0.04 7.32 7.18 1mpqB1 ASN 399 H -0.51 0.07 0.14 -0.55 8.53 7.68 1mpqB1 ASN 399 HA -0.26 0.01 0.36 -0.75 4.76 4.11 1mpqB1 ASN 399 HB2 -0.70 -0.00 -0.09 -0.04 2.88 2.05 1mpqB1 ASN 399 HB3 -0.21 0.01 0.23 -0.04 2.79 2.78 1mpqB1 ASN 399 HD21 -0.36 0.02 0.01 -0.04 7.03 6.66 1mpqB1 ASN 399 HD22 -1.11 -0.01 -0.04 -0.04 7.74 6.53 1mpqB1 GLY 400 H -0.00 0.27 -0.17 -0.55 8.43 7.98 1mpqB1 GLY 400 HA2 0.02 -0.04 0.37 -0.51 4.01 3.86 1mpqB1 GLY 400 HA3 0.00 -0.02 0.38 -0.51 4.01 3.86 1mpqB1 GLY 401 H 0.11 0.27 -0.69 -0.55 8.43 7.57 1mpqB1 GLY 401 HA2 -0.02 0.02 0.43 -0.51 4.01 3.93 1mpqB1 GLY 401 HA3 -0.00 -0.08 0.30 -0.51 4.01 3.71 1mpqB1 SER 402 H -0.49 0.12 0.13 -0.55 8.46 7.68 1mpqB1 SER 402 HA -0.01 0.54 0.71 -0.75 4.49 4.98 1mpqB1 SER 402 HB2 -0.02 -0.02 0.00 -0.04 3.95 3.87 1mpqB1 SER 402 HB3 -0.04 0.07 -0.24 -0.04 3.93 3.68 1mpqB1 PHE 403 H 0.17 0.57 0.27 -0.55 8.34 8.80 1mpqB1 PHE 403 HA 0.05 0.06 0.83 -0.75 4.62 4.81 1mpqB1 PHE 403 HB2 0.08 0.05 -0.28 -0.04 3.15 2.97 1mpqB1 PHE 403 HB3 0.05 -0.16 -0.21 -0.04 3.06 2.70 1mpqB1 PHE 403 HD2 0.09 0.17 -0.30 -0.04 7.28 7.20 1mpqB1 PHE 403 HE2 0.17 0.10 -0.21 -0.04 7.38 7.40 1mpqB1 PHE 403 HZ 0.22 -0.04 -0.15 -0.04 7.32 7.31 1mpqB1 GLY 404 H 0.08 0.10 0.11 -0.55 8.43 8.18 1mpqB1 GLY 404 HA2 -0.05 -0.03 0.43 -0.51 4.01 3.85 1mpqB1 GLY 404 HA3 -0.01 0.23 0.59 -0.51 4.01 4.31 1mpqB1 ARG 405 H -0.09 0.08 0.20 -0.55 8.46 8.10 1mpqB1 ARG 405 HA 0.01 0.16 0.35 -0.75 4.34 4.11 1mpqB1 ARG 405 HB2 -0.35 -0.03 0.05 -0.04 1.90 1.53 1mpqB1 ARG 405 HB3 -0.38 0.04 0.08 -0.04 1.80 1.50 1mpqB1 ARG 405 HG2 -0.25 0.07 -0.00 -0.04 1.67 1.44 1mpqB1 ARG 405 HG3 -0.19 -0.13 0.06 -0.04 1.67 1.37 1mpqB1 ARG 405 HD2 -0.30 0.10 0.05 -0.04 3.22 3.03 1mpqB1 ARG 405 HD3 -0.40 -0.13 0.06 -0.04 3.22 2.71 1mpqB1 GLY 406 H 0.12 0.08 -0.28 -0.55 8.43 7.80 1mpqB1 GLY 406 HA2 0.12 0.10 0.28 -0.51 4.01 4.00 1mpqB1 GLY 406 HA3 0.18 0.18 0.72 -0.51 4.01 4.58 1mpqB1 ASP 407 H 0.04 0.26 0.13 -0.55 8.40 8.27 1mpqB1 ASP 407 HA -0.09 0.22 1.06 -0.75 4.63 5.07 1mpqB1 ASP 407 HB2 0.01 -0.03 0.02 -0.04 2.71 2.68 1mpqB1 ASP 407 HB3 -0.02 -0.02 0.25 -0.04 2.70 2.86 1mpqB1 SER 408 H -1.04 0.47 0.16 -0.55 8.46 7.51 1mpqB1 SER 408 HA -0.43 0.16 0.89 -0.75 4.49 4.35 1mpqB1 SER 408 HB2 -0.19 -0.02 -0.45 -0.04 3.95 3.25 1mpqB1 SER 408 HB3 -0.79 0.02 -0.02 -0.04 3.93 3.09 1mpqB1 ASP 409 H -0.61 0.30 0.29 -0.55 8.40 7.83 1mpqB1 ASP 409 HA -0.89 0.33 1.14 -0.75 4.63 4.45 1mpqB1 ASP 409 HB2 -0.20 -0.05 -0.02 -0.04 2.71 2.40 1mpqB1 ASP 409 HB3 -0.07 -0.00 -0.35 -0.04 2.70 2.24 1mpqB1 GLU 410 H -0.36 0.49 0.39 -0.55 8.60 8.57 1mpqB1 GLU 410 HA 0.18 0.02 0.61 -0.75 4.29 4.34 1mpqB1 GLU 410 HB2 0.28 0.23 -0.10 -0.04 2.09 2.46 1mpqB1 GLU 410 HB3 0.10 -0.04 -0.14 -0.04 1.99 1.88 1mpqB1 GLU 410 HG2 0.36 0.02 -0.00 -0.04 2.34 2.68 1mpqB1 GLU 410 HG3 0.27 0.05 0.04 -0.04 2.34 2.66 1mpqB1 TRP 411 H 0.20 0.17 0.35 -0.55 7.97 8.14 1mpqB1 TRP 411 HA 0.25 0.32 0.98 -0.75 4.62 5.41 1mpqB1 TRP 411 HB2 0.30 0.19 0.33 -0.04 3.23 4.00 1mpqB1 TRP 411 HB3 0.33 -0.04 0.09 -0.04 3.23 3.57 1mpqB1 TRP 411 HD1 0.17 -0.05 0.06 -0.04 7.22 7.36 1mpqB1 TRP 411 HE1 0.13 0.05 -0.00 -0.04 10.20 10.34 1mpqB1 TRP 411 HE3 0.34 0.18 0.01 -0.04 7.59 8.08 1mpqB1 TRP 411 HZ2 0.11 0.04 0.01 -0.04 7.44 7.56 1mpqB1 TRP 411 HZ3 -0.22 0.01 -0.05 -0.04 7.13 6.83 1mpqB1 TRP 411 HH2 -0.22 0.00 -0.03 -0.04 7.19 6.90 1mpqB1 THR 412 H 0.54 0.50 0.47 -0.55 8.28 9.24 1mpqB1 THR 412 HA -0.15 0.16 1.08 -0.75 4.39 4.73 1mpqB1 THR 412 HB 0.11 -0.02 0.29 -0.04 4.32 4.67 1mpqB1 THR 412 HG23 0.15 -0.03 -0.00 -0.04 1.22 1.30 1mpqB1 PHE 413 H -0.19 0.48 0.47 -0.55 8.34 8.55 1mpqB1 PHE 413 HA -0.28 0.09 0.59 -0.75 4.62 4.27 1mpqB1 PHE 413 HB2 -0.04 0.10 0.31 -0.04 3.15 3.48 1mpqB1 PHE 413 HB3 0.24 0.08 0.29 -0.04 3.06 3.63 1mpqB1 PHE 413 HD2 -0.15 0.00 -0.32 -0.04 7.28 6.77 1mpqB1 PHE 413 HE2 -0.77 -0.00 -0.12 -0.04 7.38 6.44 1mpqB1 PHE 413 HZ -0.27 0.02 -0.09 -0.04 7.32 6.93 1mpqB1 GLY 414 H -0.89 0.51 0.43 -0.55 8.43 7.94 1mpqB1 GLY 414 HA2 0.45 0.02 0.48 -0.51 4.01 4.45 1mpqB1 GLY 414 HA3 0.11 0.19 0.73 -0.51 4.01 4.53 1mpqB1 ALA 415 H 0.22 0.63 0.48 -0.55 8.40 9.18 1mpqB1 ALA 415 HA 0.27 0.40 1.19 -0.75 4.34 5.46 1mpqB1 ALA 415 HB3 0.17 -0.02 0.10 -0.04 1.41 1.62 1mpqB1 GLN 416 H 0.25 0.51 0.43 -0.55 8.47 9.11 1mpqB1 GLN 416 HA 0.12 0.13 1.03 -0.75 4.36 4.88 1mpqB1 GLN 416 HB2 0.15 0.05 -0.12 -0.04 2.15 2.19 1mpqB1 GLN 416 HB3 0.20 -0.12 -0.16 -0.04 2.02 1.90 1mpqB1 GLN 416 HG2 0.09 -0.06 -0.71 -0.04 2.40 1.68 1mpqB1 GLN 416 HG3 0.07 0.15 0.00 -0.04 2.39 2.57 1mpqB1 GLN 416 HE21 0.05 -0.06 -0.11 -0.04 6.97 6.81 1mpqB1 GLN 416 HE22 0.07 0.04 -0.10 -0.04 7.69 7.65 1mpqB1 MET 417 H 0.06 0.61 0.48 -0.55 8.47 9.08 1mpqB1 MET 417 HA 0.06 0.36 1.24 -0.75 4.52 5.42 1mpqB1 MET 417 HB2 -0.00 0.04 0.17 -0.04 2.15 2.31 1mpqB1 MET 417 HB3 0.02 -0.04 0.10 -0.04 2.03 2.07 1mpqB1 MET 417 HG2 -0.02 -0.00 -0.02 -0.04 2.63 2.55 1mpqB1 MET 417 HG3 0.01 0.08 0.21 -0.04 2.56 2.81 1mpqB1 MET 417 HE3 -0.06 0.00 -0.17 -0.04 2.10 1.83 1mpqB1 GLU 418 H 0.00 0.47 0.43 -0.55 8.60 8.96 1mpqB1 GLU 418 HA -0.02 0.19 0.75 -0.75 4.29 4.46 1mpqB1 GLU 418 HB2 0.11 0.01 0.03 -0.04 2.09 2.20 1mpqB1 GLU 418 HB3 0.04 -0.04 0.00 -0.04 1.99 1.95 1mpqB1 GLU 418 HG2 0.01 -0.04 -0.45 -0.04 2.34 1.82 1mpqB1 GLU 418 HG3 0.09 0.11 0.12 -0.04 2.34 2.62 1mpqB1 ILE 419 H -0.17 0.60 0.30 -0.55 8.25 8.42 1mpqB1 ILE 419 HA -0.25 0.06 0.87 -0.75 4.18 4.10 1mpqB1 ILE 419 HB -0.07 0.02 -0.33 -0.04 1.89 1.46 1mpqB1 ILE 419 HG12 0.36 -0.08 -0.65 -0.04 1.49 1.08 1mpqB1 ILE 419 HG13 0.03 0.13 -0.16 -0.04 1.21 1.17 1mpqB1 ILE 419 HG23 -0.01 -0.01 -0.15 -0.04 0.93 0.71 1mpqB1 ILE 419 HD13 -0.14 -0.01 -0.13 -0.04 0.88 0.55 1mpqB1 TRP 420 H -0.30 0.24 0.16 -0.55 7.97 7.53 1mpqB1 TRP 420 HA 0.22 0.22 0.86 -0.75 4.62 5.16 1mpqB1 TRP 420 HB2 0.08 0.09 0.16 -0.04 3.23 3.52 1mpqB1 TRP 420 HB3 0.33 -0.03 0.17 -0.04 3.23 3.65 1mpqB1 TRP 420 HD1 0.09 0.02 -0.10 -0.04 7.22 7.19 1mpqB1 TRP 420 HE1 0.12 0.04 0.01 -0.04 10.20 10.33 1mpqB1 TRP 420 HE3 0.56 -0.01 -0.17 -0.04 7.59 7.93 1mpqB1 TRP 420 HZ2 0.47 0.05 -0.03 -0.04 7.44 7.89 1mpqB1 TRP 420 HZ3 0.55 -0.02 -0.15 -0.04 7.13 7.47 1mpqB1 TRP 420 HH2 -0.24 -0.03 -0.12 -0.04 7.19 6.76 1mpqB1 TRP 421 H -0.08 0.42 0.10 -0.55 7.97 7.86 1mpqB1 TRP 421 HA 0.16 0.24 0.49 -0.75 4.62 4.76 1mpqB1 TRP 421 HB2 0.02 0.06 0.07 -0.04 3.23 3.35 1mpqB1 TRP 421 HB3 0.01 0.07 -0.32 -0.04 3.23 2.94 1mpqB1 TRP 421 HD1 -0.26 0.18 0.06 -0.04 7.22 7.17 1mpqB1 TRP 421 HE1 -2.39 0.05 -0.45 -0.04 10.20 7.37 1mpqB1 TRP 421 HE3 -0.01 -0.06 -0.62 -0.04 7.59 6.85 1mpqB1 TRP 421 HZ2 -0.46 0.05 -0.13 -0.04 7.44 6.86 1mpqB1 TRP 421 HZ3 -0.08 -0.02 -0.48 -0.04 7.13 6.51 1mpqB1 TRP 421 HH2 -0.05 0.11 -0.05 -0.04 7.19 7.16