============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 70 rings ring int. center anis. iso. PHE 7 1.000 66.730 42.347 -21.002 -99.200 -91.000 PHE 21 1.000 51.542 55.731 -24.944 -99.200 -91.000 HIS 24 0.900 55.923 48.268 -33.016 -99.200 -91.000 PHE 32 1.000 60.670 44.057 -12.131 -99.200 -91.000 TYR 40 0.840 69.906 47.833 -8.855 -99.200 -91.000 PHE 52 1.000 63.463 68.754 7.490 -99.200 -91.000 TRP 56 1.040 65.505 51.588 9.452 -99.200 -91.000 TRP6 56 1.020 63.948 50.418 10.791 -99.200 -91.000 HIS 62 0.900 59.562 47.756 2.203 -99.200 -91.000 TRP 73 1.040 42.031 58.844 2.849 -99.200 -91.000 TRP6 73 1.020 41.160 60.965 2.251 -99.200 -91.000 TYR 79 0.840 38.810 49.865 -1.176 -99.200 -91.000 TRP 97 1.040 49.520 67.501 17.570 -99.200 -91.000 TRP6 97 1.020 48.953 67.702 15.282 -99.200 -91.000 HIS 98 0.900 48.083 68.491 25.404 -99.200 -91.000 TRP 128 1.040 35.473 79.849 2.908 -99.200 -91.000 TRP6 128 1.020 37.031 80.102 1.145 -99.200 -91.000 TRP 130 1.040 40.089 88.530 7.624 -99.200 -91.000 TRP6 130 1.020 39.823 88.977 5.316 -99.200 -91.000 TRP 155 1.040 52.728 77.785 5.451 -99.200 -91.000 TRP6 155 1.020 50.395 77.887 5.832 -99.200 -91.000 HIS 156 0.900 57.338 82.095 0.279 -99.200 -91.000 PHE 158 1.000 46.583 80.004 1.923 -99.200 -91.000 TYR 161 0.840 49.686 77.630 -6.316 -99.200 -91.000 TRP 162 1.040 43.185 78.966 -1.969 -99.200 -91.000 TRP6 162 1.020 44.729 77.180 -2.174 -99.200 -91.000 PHE 177 1.000 64.877 80.981 14.265 -99.200 -91.000 PHE 198 1.000 56.582 73.201 18.345 -99.200 -91.000 TYR 202 0.840 63.781 77.806 4.716 -99.200 -91.000 TYR 206 0.840 60.450 72.537 18.458 -99.200 -91.000 PHE 208 1.000 60.483 77.931 21.780 -99.200 -91.000 HIS 213 0.900 47.359 82.421 22.819 -99.200 -91.000 PHE 219 1.000 47.018 93.992 16.790 -99.200 -91.000 HIS 230 0.900 47.522 75.572 10.198 -99.200 -91.000 PHE 238 1.000 52.892 63.097 14.036 -99.200 -91.000 PHE 242 1.000 55.155 61.287 20.609 -99.200 -91.000 TRP 249 1.040 53.561 72.222 20.726 -99.200 -91.000 TRP6 249 1.020 52.518 71.399 18.767 -99.200 -91.000 PHE 251 1.000 44.243 71.847 18.088 -99.200 -91.000 HIS 264 0.900 55.281 62.864 3.951 -99.200 -91.000 PHE 266 1.000 62.097 64.393 12.869 -99.200 -91.000 TRP 275 1.040 48.644 62.409 10.194 -99.200 -91.000 TRP6 275 1.020 46.779 61.005 9.833 -99.200 -91.000 TRP 278 1.040 40.479 73.066 10.782 -99.200 -91.000 TRP6 278 1.020 40.698 71.410 9.100 -99.200 -91.000 PHE 290 1.000 32.630 70.747 -2.029 -99.200 -91.000 TYR 294 0.840 28.733 56.106 3.165 -99.200 -91.000 PHE 302 1.000 38.945 72.075 3.802 -99.200 -91.000 PHE 306 1.000 36.501 62.070 -5.153 -99.200 -91.000 TYR 317 0.840 45.406 51.765 14.057 -99.200 -91.000 TYR 318 0.840 53.874 48.351 12.121 -99.200 -91.000 PHE 320 1.000 49.848 57.779 14.986 -99.200 -91.000 TYR 328 0.840 55.422 57.803 17.376 -99.200 -91.000 TYR 336 0.840 64.976 66.009 19.816 -99.200 -91.000 TYR 341 0.840 79.113 61.698 19.128 -99.200 -91.000 TYR 352 0.840 82.633 74.423 11.921 -99.200 -91.000 PHE 354 1.000 77.946 74.179 16.170 -99.200 -91.000 PHE 369 1.000 78.108 73.139 10.865 -99.200 -91.000 TYR 379 0.840 86.748 74.431 5.994 -99.200 -91.000 TYR 382 0.840 77.850 77.455 -0.979 -99.200 -91.000 TRP 393 1.040 79.149 60.629 4.658 -99.200 -91.000 TRP6 393 1.020 77.663 59.491 6.094 -99.200 -91.000 PHE 398 1.000 70.205 75.428 3.658 -99.200 -91.000 PHE 418 1.000 73.253 60.283 10.844 -99.200 -91.000 PHE 422 1.000 74.407 53.506 9.998 -99.200 -91.000 TYR 430 0.840 82.674 68.258 9.431 -99.200 -91.000 TYR 436 0.840 91.820 65.828 -1.120 -99.200 -91.000 HIS 440 0.900 95.294 68.138 -2.247 -99.200 -91.000 PHE 452 1.000 64.583 69.692 -2.578 -99.200 -91.000 HIS 454 0.900 62.727 75.005 -1.099 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pmoA1 GLU 12 HA 0.00 -0.03 0.19 -0.75 4.29 3.70 1pmoA1 GLU 12 HB2 0.00 -0.07 0.08 -0.04 2.09 2.06 1pmoA1 GLU 12 HB3 0.00 -0.01 -0.07 -0.04 1.99 1.87 1pmoA1 GLU 12 HG2 0.00 0.01 0.03 -0.04 2.34 2.33 1pmoA1 GLU 12 HG3 0.00 0.00 0.04 -0.04 2.34 2.34 1pmoA1 LEU 13 H 0.01 0.11 0.11 -0.55 8.37 8.05 1pmoA1 LEU 13 HA 0.00 0.05 0.55 -0.75 4.35 4.20 1pmoA1 LEU 13 HB2 0.01 -0.01 0.16 -0.04 1.64 1.76 1pmoA1 LEU 13 HB3 0.01 0.03 0.01 -0.04 1.64 1.64 1pmoA1 LEU 13 HG 0.00 0.02 0.04 -0.04 1.64 1.67 1pmoA1 LEU 13 HD13 0.00 -0.01 0.02 -0.04 0.93 0.90 1pmoA1 LEU 13 HD23 0.00 -0.00 0.01 -0.04 0.89 0.86 1pmoA1 LEU 14 H 0.00 0.14 0.20 -0.55 8.37 8.17 1pmoA1 LEU 14 HA 0.03 0.23 0.87 -0.75 4.35 4.72 1pmoA1 LEU 14 HB2 0.00 -0.04 -0.02 -0.04 1.64 1.54 1pmoA1 LEU 14 HB3 0.01 -0.01 -0.07 -0.04 1.64 1.53 1pmoA1 LEU 14 HG 0.01 0.15 -0.29 -0.04 1.64 1.47 1pmoA1 LEU 14 HD13 0.00 -0.01 -0.09 -0.04 0.93 0.79 1pmoA1 LEU 14 HD23 0.02 0.00 -0.39 -0.04 0.89 0.48 1pmoA1 ASP 15 H 0.04 0.58 0.20 -0.55 8.40 8.68 1pmoA1 ASP 15 HA -0.02 0.17 0.87 -0.75 4.63 4.90 1pmoA1 ASP 15 HB2 0.12 0.04 -0.02 -0.04 2.71 2.81 1pmoA1 ASP 15 HB3 0.16 -0.08 0.09 -0.04 2.70 2.83 1pmoA1 SER 16 H -0.09 0.22 0.14 -0.55 8.46 8.19 1pmoA1 SER 16 HA -0.06 0.14 0.48 -0.75 4.49 4.30 1pmoA1 SER 16 HB2 -0.07 0.06 0.09 -0.04 3.95 4.00 1pmoA1 SER 16 HB3 -0.06 0.03 0.08 -0.04 3.93 3.94 1pmoA1 ARG 17 H -0.32 -0.00 -0.19 -0.55 8.46 7.39 1pmoA1 ARG 17 HA -0.26 0.18 0.52 -0.75 4.34 4.02 1pmoA1 ARG 17 HB2 -1.36 -0.07 0.05 -0.04 1.90 0.48 1pmoA1 ARG 17 HB3 -0.74 0.06 -0.01 -0.04 1.80 1.06 1pmoA1 ARG 17 HG2 -0.27 0.07 0.00 -0.04 1.67 1.44 1pmoA1 ARG 17 HG3 -0.29 -0.10 0.01 -0.04 1.67 1.25 1pmoA1 ARG 17 HD2 -0.29 0.04 -0.02 -0.04 3.22 2.90 1pmoA1 ARG 17 HD3 -0.20 0.05 0.00 -0.04 3.22 3.03 1pmoA1 PHE 18 H -0.38 -0.02 -0.16 -0.55 8.34 7.23 1pmoA1 PHE 18 HA -0.00 0.24 0.74 -0.75 4.62 4.85 1pmoA1 PHE 18 HB2 -0.00 -0.00 -0.08 -0.04 3.15 3.03 1pmoA1 PHE 18 HB3 0.00 0.02 0.03 -0.04 3.06 3.07 1pmoA1 PHE 18 HD2 -0.00 0.07 -0.10 -0.04 7.28 7.20 1pmoA1 PHE 18 HE2 -0.00 0.04 -0.04 -0.04 7.38 7.33 1pmoA1 PHE 18 HZ -0.02 0.03 -0.08 -0.04 7.32 7.21 1pmoA1 GLY 19 H -0.01 0.19 -0.23 -0.55 8.43 7.83 1pmoA1 GLY 19 HA2 0.01 0.03 0.31 -0.51 4.01 3.86 1pmoA1 GLY 19 HA3 0.03 0.04 0.35 -0.51 4.01 3.92 1pmoA1 ALA 20 H 0.09 0.12 0.01 -0.55 8.40 8.07 1pmoA1 ALA 20 HA 0.04 0.14 0.57 -0.75 4.34 4.34 1pmoA1 ALA 20 HB3 0.07 0.02 -0.11 -0.04 1.41 1.36 1pmoA1 LYS 21 H 0.03 0.11 0.11 -0.55 8.42 8.11 1pmoA1 LYS 21 HA 0.02 0.23 0.44 -0.75 4.32 4.25 1pmoA1 LYS 21 HB2 0.01 -0.01 0.12 -0.04 1.87 1.95 1pmoA1 LYS 21 HB3 0.01 -0.07 0.07 -0.04 1.79 1.76 1pmoA1 LYS 21 HG2 0.02 0.16 -0.14 -0.04 1.46 1.46 1pmoA1 LYS 21 HG3 0.01 0.10 0.08 -0.04 1.46 1.61 1pmoA1 LYS 21 HD2 0.00 -0.02 0.02 -0.04 1.69 1.65 1pmoA1 LYS 21 HD3 0.00 -0.06 -0.02 -0.04 1.68 1.57 1pmoA1 LYS 21 HE2 0.01 0.02 0.02 -0.04 2.99 3.00 1pmoA1 LYS 21 HE3 0.01 0.06 0.03 -0.04 2.99 3.05 1pmoA1 SER 22 H 0.03 0.77 0.22 -0.55 8.46 8.94 1pmoA1 SER 22 HA 0.08 -0.03 0.31 -0.75 4.49 4.08 1pmoA1 SER 22 HB2 0.03 0.07 -0.41 -0.04 3.95 3.60 1pmoA1 SER 22 HB3 0.02 0.02 -0.09 -0.04 3.93 3.85 1pmoA1 ILE 23 H 0.08 0.14 0.06 -0.55 8.25 7.98 1pmoA1 ILE 23 HA 0.02 0.19 0.85 -0.75 4.18 4.49 1pmoA1 ILE 23 HB 0.03 -0.06 0.12 -0.04 1.89 1.94 1pmoA1 ILE 23 HG12 0.00 0.08 -0.15 -0.04 1.49 1.39 1pmoA1 ILE 23 HG13 0.02 0.11 -0.28 -0.04 1.21 1.03 1pmoA1 ILE 23 HG23 -0.01 0.00 -0.17 -0.04 0.93 0.72 1pmoA1 ILE 23 HD13 -0.08 -0.02 -0.06 -0.04 0.88 0.68 1pmoA1 SER 24 H 0.01 0.21 0.02 -0.55 8.46 8.16 1pmoA1 SER 24 HA 0.01 0.12 0.79 -0.75 4.49 4.66 1pmoA1 SER 24 HB2 0.01 0.05 0.01 -0.04 3.95 3.98 1pmoA1 SER 24 HB3 0.00 0.08 0.11 -0.04 3.93 4.08 1pmoA1 THR 25 H -0.00 0.13 0.19 -0.55 8.28 8.04 1pmoA1 THR 25 HA -0.02 0.26 0.63 -0.75 4.39 4.51 1pmoA1 THR 25 HB -0.03 0.05 0.06 -0.04 4.32 4.36 1pmoA1 THR 25 HG23 -0.01 0.02 -0.05 -0.04 1.22 1.13 1pmoA1 ILE 26 H -0.01 -0.07 -0.04 -0.55 8.25 7.58 1pmoA1 ILE 26 HA -0.02 0.17 0.50 -0.75 4.18 4.08 1pmoA1 ILE 26 HB -0.01 -0.06 0.03 -0.04 1.89 1.81 1pmoA1 ILE 26 HG12 -0.01 -0.10 0.04 -0.04 1.49 1.37 1pmoA1 ILE 26 HG13 -0.01 0.04 0.01 -0.04 1.21 1.21 1pmoA1 ILE 26 HG23 -0.01 0.01 -0.07 -0.04 0.93 0.82 1pmoA1 ILE 26 HD13 -0.01 0.03 -0.07 -0.04 0.88 0.79 1pmoA1 ALA 27 H -0.01 -0.04 -0.28 -0.55 8.40 7.53 1pmoA1 ALA 27 HA -0.01 0.04 0.54 -0.75 4.34 4.16 1pmoA1 ALA 27 HB3 -0.00 0.02 0.02 -0.04 1.41 1.40 1pmoA1 GLU 28 H -0.01 0.10 0.13 -0.55 8.60 8.28 1pmoA1 GLU 28 HA -0.01 -0.07 0.33 -0.75 4.29 3.79 1pmoA1 GLU 28 HB2 -0.01 -0.08 -0.13 -0.04 2.09 1.83 1pmoA1 GLU 28 HB3 -0.02 0.28 0.14 -0.04 1.99 2.35 1pmoA1 GLU 28 HG2 -0.03 0.20 0.08 -0.04 2.34 2.55 1pmoA1 GLU 28 HG3 -0.01 -0.08 0.02 -0.04 2.34 2.22 1pmoA1 SER 29 H -0.02 0.11 -0.11 -0.55 8.46 7.89 1pmoA1 SER 29 HA -0.04 0.26 0.71 -0.75 4.49 4.67 1pmoA1 SER 29 HB2 -0.03 -0.06 0.15 -0.04 3.95 3.98 1pmoA1 SER 29 HB3 -0.02 0.27 0.03 -0.04 3.93 4.17 1pmoA1 LYS 30 H -0.01 -0.06 -0.11 -0.55 8.42 7.68 1pmoA1 LYS 30 HA -0.00 0.24 0.80 -0.75 4.32 4.60 1pmoA1 LYS 30 HB2 -0.00 -0.05 0.01 -0.04 1.87 1.79 1pmoA1 LYS 30 HB3 0.00 0.02 0.13 -0.04 1.79 1.89 1pmoA1 LYS 30 HG2 -0.01 0.12 -0.10 -0.04 1.46 1.43 1pmoA1 LYS 30 HG3 -0.01 -0.09 -0.27 -0.04 1.46 1.05 1pmoA1 LYS 30 HD2 -0.00 -0.03 -0.02 -0.04 1.69 1.59 1pmoA1 LYS 30 HD3 -0.00 0.01 -0.00 -0.04 1.68 1.64 1pmoA1 LYS 30 HE2 -0.01 0.03 -0.03 -0.04 2.99 2.94 1pmoA1 LYS 30 HE3 -0.01 0.00 -0.04 -0.04 2.99 2.91 1pmoA1 ARG 31 H -0.01 0.16 -0.27 -0.55 8.46 7.78 1pmoA1 ARG 31 HA 0.04 0.14 0.77 -0.75 4.34 4.54 1pmoA1 ARG 31 HB2 0.00 -0.14 -0.01 -0.04 1.90 1.71 1pmoA1 ARG 31 HB3 0.02 0.15 -0.12 -0.04 1.80 1.81 1pmoA1 ARG 31 HG2 0.02 0.04 0.01 -0.04 1.67 1.70 1pmoA1 ARG 31 HG3 0.01 0.03 -0.21 -0.04 1.67 1.45 1pmoA1 ARG 31 HD2 0.00 0.02 -0.03 -0.04 3.22 3.17 1pmoA1 ARG 31 HD3 0.00 -0.08 -0.05 -0.04 3.22 3.05 1pmoA1 PHE 32 H 0.18 0.08 0.04 -0.55 8.34 8.09 1pmoA1 PHE 32 HA -0.02 0.08 0.35 -0.75 4.62 4.28 1pmoA1 PHE 32 HB2 -0.02 -0.05 0.10 -0.04 3.15 3.14 1pmoA1 PHE 32 HB3 -0.02 -0.02 0.07 -0.04 3.06 3.04 1pmoA1 PHE 32 HD2 -0.02 0.10 -0.11 -0.04 7.28 7.21 1pmoA1 PHE 32 HE2 -0.01 -0.02 -0.02 -0.04 7.38 7.29 1pmoA1 PHE 32 HZ -0.01 -0.05 -0.01 -0.04 7.32 7.21 1pmoA1 PRO 33 HA -0.07 -0.02 0.45 -0.51 4.44 4.30 1pmoA1 PRO 33 HB2 -0.21 0.00 0.03 -0.04 2.28 2.06 1pmoA1 PRO 33 HB3 -0.11 0.01 0.09 -0.04 2.02 1.98 1pmoA1 PRO 33 HG2 -0.29 -0.03 0.09 -0.04 2.03 1.75 1pmoA1 PRO 33 HG3 -0.18 0.17 0.15 -0.04 2.03 2.12 1pmoA1 PRO 33 HD2 -1.26 0.03 0.18 -0.04 3.68 2.58 1pmoA1 PRO 33 HD3 -0.43 0.15 0.22 -0.04 3.65 3.55 1pmoA1 LEU 34 H -0.09 0.02 0.20 -0.55 8.37 7.95 1pmoA1 LEU 34 HA -0.00 0.18 0.74 -0.75 4.35 4.51 1pmoA1 LEU 34 HB2 -0.13 0.05 0.08 -0.04 1.64 1.60 1pmoA1 LEU 34 HB3 -0.38 -0.08 0.17 -0.04 1.64 1.32 1pmoA1 LEU 34 HG -0.68 -0.03 -0.18 -0.04 1.64 0.71 1pmoA1 LEU 34 HD13 -0.06 0.00 0.04 -0.04 0.93 0.87 1pmoA1 LEU 34 HD23 -0.17 -0.01 -0.00 -0.04 0.89 0.67 1pmoA1 HIS 35 H -0.13 0.01 0.11 -0.55 8.41 7.86 1pmoA1 HIS 35 HA 0.02 0.19 0.83 -0.75 4.63 4.92 1pmoA1 HIS 35 HB2 -0.00 0.02 0.03 -0.04 3.26 3.27 1pmoA1 HIS 35 HB3 0.00 0.00 0.16 -0.04 3.20 3.32 1pmoA1 HIS 35 HD2 0.00 0.01 0.02 -0.04 6.97 6.96 1pmoA1 HIS 35 HE1 0.01 0.01 -0.03 -0.04 7.75 7.69 1pmoA1 GLU 36 H 0.11 0.09 0.15 -0.55 8.60 8.40 1pmoA1 GLU 36 HA 0.03 0.21 0.75 -0.75 4.29 4.53 1pmoA1 GLU 36 HB2 0.02 -0.01 0.10 -0.04 2.09 2.15 1pmoA1 GLU 36 HB3 0.04 0.06 0.02 -0.04 1.99 2.07 1pmoA1 GLU 36 HG2 0.05 -0.03 0.08 -0.04 2.34 2.41 1pmoA1 GLU 36 HG3 0.02 -0.02 -0.15 -0.04 2.34 2.14 1pmoA1 MET 37 H -0.00 0.32 0.18 -0.55 8.47 8.42 1pmoA1 MET 37 HA -0.02 0.13 0.61 -0.75 4.52 4.48 1pmoA1 MET 37 HB2 -0.06 -0.05 0.06 -0.04 2.15 2.06 1pmoA1 MET 37 HB3 -0.02 0.12 -0.21 -0.04 2.03 1.88 1pmoA1 MET 37 HG2 -0.02 0.01 -0.09 -0.04 2.63 2.48 1pmoA1 MET 37 HG3 -0.04 0.03 -0.28 -0.04 2.56 2.23 1pmoA1 MET 37 HE3 -0.03 0.03 -0.11 -0.04 2.10 1.94 1pmoA1 ARG 38 H -0.06 0.17 0.12 -0.55 8.46 8.13 1pmoA1 ARG 38 HA -0.03 0.08 0.43 -0.75 4.34 4.07 1pmoA1 ARG 38 HB2 -0.11 0.00 0.15 -0.04 1.90 1.90 1pmoA1 ARG 38 HB3 -0.06 -0.10 0.05 -0.04 1.80 1.65 1pmoA1 ARG 38 HG2 -0.04 0.05 0.08 -0.04 1.67 1.72 1pmoA1 ARG 38 HG3 -0.06 0.05 0.10 -0.04 1.67 1.72 1pmoA1 ARG 38 HD2 -0.04 0.08 0.03 -0.04 3.22 3.25 1pmoA1 ARG 38 HD3 -0.07 0.05 0.02 -0.04 3.22 3.18 1pmoA1 ASP 39 H -0.01 0.19 0.24 -0.55 8.40 8.27 1pmoA1 ASP 39 HA 0.01 0.16 0.46 -0.75 4.63 4.50 1pmoA1 ASP 39 HB2 -0.01 -0.03 0.17 -0.04 2.71 2.80 1pmoA1 ASP 39 HB3 0.01 0.05 0.04 -0.04 2.70 2.76 1pmoA1 ASP 40 H -0.00 0.12 -0.05 -0.55 8.40 7.91 1pmoA1 ASP 40 HA 0.10 0.12 0.47 -0.75 4.63 4.57 1pmoA1 ASP 40 HB2 0.01 -0.00 0.05 -0.04 2.71 2.72 1pmoA1 ASP 40 HB3 0.06 0.07 0.06 -0.04 2.70 2.85 1pmoA1 VAL 41 H -0.07 0.09 -0.55 -0.55 8.24 7.17 1pmoA1 VAL 41 HA -0.29 0.11 0.49 -0.75 4.13 3.69 1pmoA1 VAL 41 HB -0.20 0.12 0.05 -0.04 2.12 2.05 1pmoA1 VAL 41 HG13 -0.80 0.01 -0.08 -0.04 0.97 0.06 1pmoA1 VAL 41 HG23 -0.30 -0.02 -0.01 -0.04 0.95 0.58 1pmoA1 ALA 42 H -0.03 0.51 -0.06 -0.55 8.40 8.28 1pmoA1 ALA 42 HA -0.03 0.05 0.37 -0.75 4.34 3.97 1pmoA1 ALA 42 HB3 0.00 0.03 0.07 -0.04 1.41 1.48 1pmoA1 PHE 43 H 0.16 0.53 -0.20 -0.55 8.34 8.28 1pmoA1 PHE 43 HA 0.00 0.05 0.39 -0.75 4.62 4.31 1pmoA1 PHE 43 HB2 -0.00 0.01 0.08 -0.04 3.15 3.20 1pmoA1 PHE 43 HB3 0.00 0.03 0.15 -0.04 3.06 3.19 1pmoA1 PHE 43 HD2 0.02 0.02 -0.04 -0.04 7.28 7.24 1pmoA1 PHE 43 HE2 0.02 0.02 -0.04 -0.04 7.38 7.33 1pmoA1 PHE 43 HZ 0.01 0.02 -0.03 -0.04 7.32 7.28 1pmoA1 GLN 44 H 0.13 0.50 -0.14 -0.55 8.47 8.41 1pmoA1 GLN 44 HA -0.24 0.02 0.44 -0.75 4.36 3.83 1pmoA1 GLN 44 HB2 0.25 0.07 0.16 -0.04 2.15 2.59 1pmoA1 GLN 44 HB3 0.22 -0.04 0.02 -0.04 2.02 2.18 1pmoA1 GLN 44 HG2 0.22 -0.04 0.04 -0.04 2.40 2.58 1pmoA1 GLN 44 HG3 0.30 0.15 0.14 -0.04 2.39 2.93 1pmoA1 GLN 44 HE21 0.21 -0.01 -0.06 -0.04 6.97 7.07 1pmoA1 GLN 44 HE22 0.16 0.06 -0.09 -0.04 7.69 7.78 1pmoA1 ILE 45 H 0.02 0.58 -0.26 -0.55 8.25 8.04 1pmoA1 ILE 45 HA 0.09 -0.01 0.42 -0.75 4.18 3.93 1pmoA1 ILE 45 HB 0.00 0.11 0.16 -0.04 1.89 2.12 1pmoA1 ILE 45 HG12 0.20 -0.07 0.05 -0.04 1.49 1.64 1pmoA1 ILE 45 HG13 0.18 0.05 0.05 -0.04 1.21 1.45 1pmoA1 ILE 45 HG23 0.01 -0.01 -0.14 -0.04 0.93 0.75 1pmoA1 ILE 45 HD13 0.01 -0.02 -0.06 -0.04 0.88 0.77 1pmoA1 ILE 46 H -0.09 0.52 -0.12 -0.55 8.25 8.00 1pmoA1 ILE 46 HA -0.06 0.02 0.46 -0.75 4.18 3.86 1pmoA1 ILE 46 HB -0.12 0.08 0.18 -0.04 1.89 1.99 1pmoA1 ILE 46 HG12 -0.04 -0.03 0.02 -0.04 1.49 1.40 1pmoA1 ILE 46 HG13 -0.04 0.09 0.09 -0.04 1.21 1.30 1pmoA1 ILE 46 HG23 -0.06 -0.01 -0.10 -0.04 0.93 0.71 1pmoA1 ILE 46 HD13 -0.02 -0.02 -0.02 -0.04 0.88 0.79 1pmoA1 ASN 47 H -0.39 0.75 -0.01 -0.55 8.53 8.33 1pmoA1 ASN 47 HA -0.22 -0.00 0.39 -0.75 4.76 4.17 1pmoA1 ASN 47 HB2 -1.17 0.01 0.09 -0.04 2.88 1.76 1pmoA1 ASN 47 HB3 -0.42 0.03 0.17 -0.04 2.79 2.53 1pmoA1 ASN 47 HD21 0.15 -0.02 -0.06 -0.04 7.03 7.05 1pmoA1 ASN 47 HD22 -0.01 0.00 -0.05 -0.04 7.74 7.65 1pmoA1 ASP 48 H -0.06 0.62 -0.22 -0.55 8.40 8.20 1pmoA1 ASP 48 HA 0.18 0.04 0.45 -0.75 4.63 4.54 1pmoA1 ASP 48 HB2 -0.01 0.13 0.17 -0.04 2.71 2.96 1pmoA1 ASP 48 HB3 -0.04 -0.06 0.01 -0.04 2.70 2.56 1pmoA1 GLU 49 H -0.01 0.43 -0.11 -0.55 8.60 8.37 1pmoA1 GLU 49 HA 0.02 0.13 0.78 -0.75 4.29 4.47 1pmoA1 GLU 49 HB2 -0.01 -0.04 0.11 -0.04 2.09 2.11 1pmoA1 GLU 49 HB3 -0.01 -0.05 0.11 -0.04 1.99 2.00 1pmoA1 GLU 49 HG2 -0.02 0.32 0.19 -0.04 2.34 2.79 1pmoA1 GLU 49 HG3 -0.03 0.08 0.10 -0.04 2.34 2.45 1pmoA1 LEU 50 H -0.00 0.45 -0.28 -0.55 8.37 8.00 1pmoA1 LEU 50 HA -0.04 0.01 0.44 -0.75 4.35 4.00 1pmoA1 LEU 50 HB2 -0.10 0.20 0.13 -0.04 1.64 1.83 1pmoA1 LEU 50 HB3 -0.11 -0.06 0.08 -0.04 1.64 1.52 1pmoA1 LEU 50 HG -0.07 0.29 0.03 -0.04 1.64 1.86 1pmoA1 LEU 50 HD13 -0.07 -0.03 -0.03 -0.04 0.93 0.76 1pmoA1 LEU 50 HD23 -0.05 -0.03 0.00 -0.04 0.89 0.78 1pmoA1 TYR 51 H 0.19 0.29 -0.56 -0.55 8.29 7.66 1pmoA1 TYR 51 HA -0.04 0.06 0.47 -0.75 4.56 4.29 1pmoA1 TYR 51 HB2 -0.05 0.25 0.12 -0.04 3.06 3.34 1pmoA1 TYR 51 HB3 -0.04 -0.04 0.04 -0.04 2.98 2.90 1pmoA1 TYR 51 HD2 -0.05 0.08 0.10 -0.04 7.15 7.25 1pmoA1 TYR 51 HE2 -0.04 -0.05 -0.04 -0.04 6.85 6.68 1pmoA1 LEU 52 H 0.05 0.46 -0.47 -0.55 8.37 7.86 1pmoA1 LEU 52 HA 0.02 0.04 0.48 -0.75 4.35 4.14 1pmoA1 LEU 52 HB2 -0.00 0.12 0.09 -0.04 1.64 1.81 1pmoA1 LEU 52 HB3 -0.01 -0.09 0.09 -0.04 1.64 1.59 1pmoA1 LEU 52 HG 0.02 0.03 0.11 -0.04 1.64 1.76 1pmoA1 LEU 52 HD13 -0.01 -0.03 0.06 -0.04 0.93 0.92 1pmoA1 LEU 52 HD23 -0.00 -0.01 0.01 -0.04 0.89 0.84 1pmoA1 ASP 53 H -0.02 0.37 -0.40 -0.55 8.40 7.80 1pmoA1 ASP 53 HA -0.03 -0.03 0.58 -0.75 4.63 4.39 1pmoA1 ASP 53 HB2 -0.06 0.28 0.17 -0.04 2.71 3.06 1pmoA1 ASP 53 HB3 -0.05 0.07 0.05 -0.04 2.70 2.74 1pmoA1 GLY 54 H -0.04 0.01 0.16 -0.55 8.43 8.02 1pmoA1 GLY 54 HA2 -0.04 0.21 0.63 -0.51 4.01 4.31 1pmoA1 GLY 54 HA3 -0.04 -0.07 0.37 -0.51 4.01 3.77 1pmoA1 ASN 55 H -0.05 0.10 0.20 -0.55 8.53 8.23 1pmoA1 ASN 55 HA -0.05 0.28 0.81 -0.75 4.76 5.04 1pmoA1 ASN 55 HB2 -0.04 0.05 0.16 -0.04 2.88 3.00 1pmoA1 ASN 55 HB3 -0.05 0.11 0.06 -0.04 2.79 2.86 1pmoA1 ASN 55 HD21 -0.06 0.03 0.04 -0.04 7.03 7.00 1pmoA1 ASN 55 HD22 -0.04 0.10 0.05 -0.04 7.74 7.80 1pmoA1 ALA 56 H -0.04 0.02 -0.01 -0.55 8.40 7.82 1pmoA1 ALA 56 HA -0.03 -0.03 0.34 -0.75 4.34 3.87 1pmoA1 ALA 56 HB3 -0.02 0.10 -0.02 -0.04 1.41 1.43 1pmoA1 ARG 57 H -0.05 0.03 -0.53 -0.55 8.46 7.35 1pmoA1 ARG 57 HA -0.03 0.15 0.38 -0.75 4.34 4.08 1pmoA1 ARG 57 HB2 -0.07 -0.06 0.05 -0.04 1.90 1.77 1pmoA1 ARG 57 HB3 -0.10 0.02 0.01 -0.04 1.80 1.69 1pmoA1 ARG 57 HG2 -0.03 0.08 0.01 -0.04 1.67 1.69 1pmoA1 ARG 57 HG3 -0.02 -0.03 0.03 -0.04 1.67 1.60 1pmoA1 ARG 57 HD2 0.00 -0.05 0.02 -0.04 3.22 3.15 1pmoA1 ARG 57 HD3 0.02 0.06 -0.06 -0.04 3.22 3.20 1pmoA1 GLN 58 H -0.10 -0.04 -0.24 -0.55 8.47 7.54 1pmoA1 GLN 58 HA -0.00 0.22 0.72 -0.75 4.36 4.55 1pmoA1 GLN 58 HB2 -0.29 -0.05 0.08 -0.04 2.15 1.84 1pmoA1 GLN 58 HB3 -0.47 0.10 0.11 -0.04 2.02 1.73 1pmoA1 GLN 58 HG2 -1.51 0.01 -0.06 -0.04 2.40 0.81 1pmoA1 GLN 58 HG3 -0.43 -0.10 -0.16 -0.04 2.39 1.66 1pmoA1 GLN 58 HE21 -1.07 0.27 0.04 -0.04 6.97 6.16 1pmoA1 GLN 58 HE22 -3.81 -0.07 -0.13 -0.04 7.69 3.63 1pmoA1 ASN 59 H -0.02 0.33 -0.54 -0.55 8.53 7.76 1pmoA1 ASN 59 HA 0.05 0.05 0.80 -0.75 4.76 4.90 1pmoA1 ASN 59 HB2 -0.00 -0.12 0.12 -0.04 2.88 2.84 1pmoA1 ASN 59 HB3 -0.01 0.21 0.27 -0.04 2.79 3.22 1pmoA1 ASN 59 HD21 0.05 -0.00 0.03 -0.04 7.03 7.07 1pmoA1 ASN 59 HD22 0.01 -0.02 0.05 -0.04 7.74 7.74 1pmoA1 LEU 60 H 0.04 0.64 0.32 -0.55 8.37 8.82 1pmoA1 LEU 60 HA -0.16 0.27 0.89 -0.75 4.35 4.59 1pmoA1 LEU 60 HB2 -0.06 0.05 0.20 -0.04 1.64 1.79 1pmoA1 LEU 60 HB3 -0.22 -0.04 0.27 -0.04 1.64 1.60 1pmoA1 LEU 60 HG 0.11 0.05 -0.19 -0.04 1.64 1.56 1pmoA1 LEU 60 HD13 -0.28 -0.02 -0.06 -0.04 0.93 0.52 1pmoA1 LEU 60 HD23 -0.57 0.06 -0.25 -0.04 0.89 0.08 1pmoA1 ALA 61 H -0.01 -0.06 -0.18 -0.55 8.40 7.60 1pmoA1 ALA 61 HA -0.02 0.26 0.86 -0.75 4.34 4.68 1pmoA1 ALA 61 HB3 0.07 -0.00 0.05 -0.04 1.41 1.48 1pmoA1 THR 62 H 0.00 0.02 -0.03 -0.55 8.28 7.72 1pmoA1 THR 62 HA 0.15 0.13 0.51 -0.75 4.39 4.43 1pmoA1 THR 62 HB 0.10 0.01 0.04 -0.04 4.32 4.43 1pmoA1 THR 62 HG23 0.00 0.06 -0.09 -0.04 1.22 1.16 1pmoA1 PHE 63 H 0.42 -0.13 0.15 -0.55 8.34 8.24 1pmoA1 PHE 63 HA -0.07 0.26 0.62 -0.75 4.62 4.68 1pmoA1 PHE 63 HB2 0.03 -0.13 0.01 -0.04 3.15 3.02 1pmoA1 PHE 63 HB3 0.04 -0.04 0.04 -0.04 3.06 3.05 1pmoA1 PHE 63 HD2 0.13 -0.18 -0.02 -0.04 7.28 7.17 1pmoA1 PHE 63 HE2 -0.01 0.06 -0.14 -0.04 7.38 7.25 1pmoA1 PHE 63 HZ -0.03 0.33 -0.01 -0.04 7.32 7.57 1pmoA1 CYS 64 H 0.11 -0.15 0.01 -0.55 8.50 7.93 1pmoA1 CYS 64 HA 0.05 0.30 0.64 -0.75 4.58 4.81 1pmoA1 CYS 64 HB2 -0.01 0.01 0.04 -0.04 2.97 2.97 1pmoA1 CYS 64 HB3 -0.08 0.08 0.08 -0.04 2.97 3.00 1pmoA1 GLN 65 H 0.03 0.48 0.29 -0.55 8.47 8.72 1pmoA1 GLN 65 HA 0.01 -0.02 0.42 -0.75 4.36 4.02 1pmoA1 GLN 65 HB2 0.04 -0.03 0.14 -0.04 2.15 2.26 1pmoA1 GLN 65 HB3 0.07 -0.05 -0.06 -0.04 2.02 1.94 1pmoA1 GLN 65 HG2 0.04 0.13 -0.06 -0.04 2.40 2.48 1pmoA1 GLN 65 HG3 0.07 0.05 -0.30 -0.04 2.39 2.17 1pmoA1 GLN 65 HE21 -0.13 -0.19 -0.00 -0.04 6.97 6.60 1pmoA1 GLN 65 HE22 -0.10 0.35 -0.06 -0.04 7.69 7.84 1pmoA1 THR 66 H 0.07 0.04 0.22 -0.55 8.28 8.06 1pmoA1 THR 66 HA 0.02 0.15 0.84 -0.75 4.39 4.65 1pmoA1 THR 66 HB 0.02 0.01 0.05 -0.04 4.32 4.36 1pmoA1 THR 66 HG23 -0.01 0.05 -0.19 -0.04 1.22 1.04 1pmoA1 TRP 67 H 0.24 -0.06 0.12 -0.55 7.97 7.73 1pmoA1 TRP 67 HA -0.02 0.13 0.60 -0.75 4.62 4.58 1pmoA1 TRP 67 HB2 -0.02 0.20 0.01 -0.04 3.23 3.38 1pmoA1 TRP 67 HB3 -0.00 -0.03 -0.05 -0.04 3.23 3.11 1pmoA1 TRP 67 HD1 -0.03 0.07 0.10 -0.04 7.22 7.32 1pmoA1 TRP 67 HE1 0.02 0.00 0.07 -0.04 10.20 10.26 1pmoA1 TRP 67 HE3 0.02 0.00 -0.22 -0.04 7.59 7.35 1pmoA1 TRP 67 HZ2 0.03 -0.02 0.04 -0.04 7.44 7.45 1pmoA1 TRP 67 HZ3 0.03 -0.03 -0.08 -0.04 7.13 7.01 1pmoA1 TRP 67 HH2 0.03 -0.04 0.01 -0.04 7.19 7.15 1pmoA1 ASP 68 H -1.18 0.18 0.14 -0.55 8.40 7.00 1pmoA1 ASP 68 HA -0.19 0.19 0.96 -0.75 4.63 4.84 1pmoA1 ASP 68 HB2 -0.39 -0.01 0.11 -0.04 2.71 2.38 1pmoA1 ASP 68 HB3 -0.27 -0.05 -0.07 -0.04 2.70 2.26 1pmoA1 ASP 69 H -0.13 0.27 0.08 -0.55 8.40 8.08 1pmoA1 ASP 69 HA -0.46 0.19 0.85 -0.75 4.63 4.46 1pmoA1 ASP 69 HB2 -0.01 0.13 -0.08 -0.04 2.71 2.72 1pmoA1 ASP 69 HB3 0.02 -0.02 0.12 -0.04 2.70 2.78 1pmoA1 GLU 70 H -0.16 0.27 0.11 -0.55 8.60 8.27 1pmoA1 GLU 70 HA -0.14 0.09 0.40 -0.75 4.29 3.88 1pmoA1 GLU 70 HB2 -0.13 0.08 0.12 -0.04 2.09 2.12 1pmoA1 GLU 70 HB3 -0.07 -0.00 0.14 -0.04 1.99 2.02 1pmoA1 GLU 70 HG2 -0.06 -0.01 -0.20 -0.04 2.34 2.04 1pmoA1 GLU 70 HG3 -0.09 0.01 0.04 -0.04 2.34 2.25 1pmoA1 ASN 71 H -0.05 0.13 -0.14 -0.55 8.53 7.93 1pmoA1 ASN 71 HA -0.12 0.10 0.41 -0.75 4.76 4.39 1pmoA1 ASN 71 HB2 -0.20 -0.00 0.04 -0.04 2.88 2.67 1pmoA1 ASN 71 HB3 -0.56 0.06 -0.02 -0.04 2.79 2.23 1pmoA1 ASN 71 HD21 0.11 0.05 0.01 -0.04 7.03 7.15 1pmoA1 ASN 71 HD22 0.30 0.04 0.00 -0.04 7.74 8.05 1pmoA1 VAL 72 H -0.11 0.16 -0.29 -0.55 8.24 7.45 1pmoA1 VAL 72 HA -0.21 0.06 0.46 -0.75 4.13 3.70 1pmoA1 VAL 72 HB -0.03 0.10 0.13 -0.04 2.12 2.28 1pmoA1 VAL 72 HG13 -0.07 0.01 -0.06 -0.04 0.97 0.81 1pmoA1 VAL 72 HG23 0.06 0.01 0.01 -0.04 0.95 0.99 1pmoA1 HIS 73 H 0.09 0.38 -0.13 -0.55 8.41 8.21 1pmoA1 HIS 73 HA -0.08 0.05 0.43 -0.75 4.63 4.28 1pmoA1 HIS 73 HB2 -0.10 0.10 0.17 -0.04 3.26 3.40 1pmoA1 HIS 73 HB3 -0.07 -0.00 -0.01 -0.04 3.20 3.07 1pmoA1 HIS 73 HD2 -0.15 0.12 -0.08 -0.04 6.97 6.81 1pmoA1 HIS 73 HE1 -0.09 0.05 -0.03 -0.04 7.75 7.63 1pmoA1 LYS 74 H -0.02 0.46 -0.17 -0.55 8.42 8.15 1pmoA1 LYS 74 HA -0.01 0.04 0.41 -0.75 4.32 4.00 1pmoA1 LYS 74 HB2 -0.07 0.11 0.17 -0.04 1.87 2.04 1pmoA1 LYS 74 HB3 -0.03 -0.02 -0.02 -0.04 1.79 1.68 1pmoA1 LYS 74 HG2 -0.02 -0.02 0.02 -0.04 1.46 1.40 1pmoA1 LYS 74 HG3 -0.03 0.14 0.05 -0.04 1.46 1.58 1pmoA1 LYS 74 HD2 -0.05 -0.04 -0.02 -0.04 1.69 1.54 1pmoA1 LYS 74 HD3 -0.03 0.00 -0.01 -0.04 1.68 1.60 1pmoA1 LYS 74 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.91 1pmoA1 LYS 74 HE3 -0.04 -0.04 -0.08 -0.04 2.99 2.79 1pmoA1 LEU 75 H -0.10 0.55 -0.09 -0.55 8.37 8.18 1pmoA1 LEU 75 HA -0.04 0.03 0.41 -0.75 4.35 3.99 1pmoA1 LEU 75 HB2 -0.11 0.06 0.14 -0.04 1.64 1.69 1pmoA1 LEU 75 HB3 -0.03 -0.05 -0.05 -0.04 1.64 1.46 1pmoA1 LEU 75 HG -0.19 0.13 0.06 -0.04 1.64 1.60 1pmoA1 LEU 75 HD13 -0.16 -0.01 -0.10 -0.04 0.93 0.62 1pmoA1 LEU 75 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.80 1pmoA1 MET 76 H -0.07 0.60 -0.18 -0.55 8.47 8.27 1pmoA1 MET 76 HA -0.05 -0.06 0.42 -0.75 4.52 4.08 1pmoA1 MET 76 HB2 -0.11 0.13 0.14 -0.04 2.15 2.27 1pmoA1 MET 76 HB3 -0.08 -0.04 -0.03 -0.04 2.03 1.83 1pmoA1 MET 76 HG2 -0.09 0.12 0.04 -0.04 2.63 2.66 1pmoA1 MET 76 HG3 -0.13 -0.01 -0.04 -0.04 2.56 2.34 1pmoA1 MET 76 HE3 -0.07 0.03 -0.06 -0.04 2.10 1.95 1pmoA1 ASP 77 H -0.04 0.59 -0.14 -0.55 8.40 8.26 1pmoA1 ASP 77 HA -0.03 0.01 0.44 -0.75 4.63 4.29 1pmoA1 ASP 77 HB2 -0.01 0.07 0.15 -0.04 2.71 2.88 1pmoA1 ASP 77 HB3 -0.01 0.09 0.16 -0.04 2.70 2.89 1pmoA1 LEU 78 H -0.02 0.48 -0.26 -0.55 8.37 8.03 1pmoA1 LEU 78 HA -0.00 0.04 0.46 -0.75 4.35 4.10 1pmoA1 LEU 78 HB2 -0.01 0.13 0.11 -0.04 1.64 1.83 1pmoA1 LEU 78 HB3 0.01 -0.08 0.06 -0.04 1.64 1.59 1pmoA1 LEU 78 HG -0.01 0.19 0.08 -0.04 1.64 1.85 1pmoA1 LEU 78 HD13 -0.00 -0.03 -0.05 -0.04 0.93 0.80 1pmoA1 LEU 78 HD23 0.00 -0.02 0.01 -0.04 0.89 0.84 1pmoA1 SER 79 H -0.02 0.36 -0.42 -0.55 8.46 7.83 1pmoA1 SER 79 HA -0.03 0.12 0.79 -0.75 4.49 4.61 1pmoA1 SER 79 HB2 -0.03 0.05 0.13 -0.04 3.95 4.05 1pmoA1 SER 79 HB3 -0.04 -0.21 0.11 -0.04 3.93 3.75 1pmoA1 ILE 80 H -0.03 0.39 -0.24 -0.55 8.25 7.83 1pmoA1 ILE 80 HA -0.04 0.00 0.37 -0.75 4.18 3.76 1pmoA1 ILE 80 HB -0.02 0.10 0.16 -0.04 1.89 2.09 1pmoA1 ILE 80 HG12 -0.02 -0.01 -0.11 -0.04 1.49 1.31 1pmoA1 ILE 80 HG13 -0.02 -0.03 0.09 -0.04 1.21 1.20 1pmoA1 ILE 80 HG23 -0.01 0.02 -0.03 -0.04 0.93 0.86 1pmoA1 ILE 80 HD13 -0.01 -0.00 0.00 -0.04 0.88 0.83 1pmoA1 ASN 81 H -0.03 0.12 -0.39 -0.55 8.53 7.68 1pmoA1 ASN 81 HA -0.04 0.22 0.86 -0.75 4.76 5.05 1pmoA1 ASN 81 HB2 0.02 0.03 -0.01 -0.04 2.88 2.88 1pmoA1 ASN 81 HB3 0.03 -0.02 0.10 -0.04 2.79 2.86 1pmoA1 ASN 81 HD21 0.01 0.00 -0.03 -0.04 7.03 6.97 1pmoA1 ASN 81 HD22 0.03 0.01 -0.02 -0.04 7.74 7.72 1pmoA1 LYS 82 H -0.14 0.41 -0.14 -0.55 8.42 7.99 1pmoA1 LYS 82 HA -1.13 0.06 0.52 -0.75 4.32 3.02 1pmoA1 LYS 82 HB2 -0.16 -0.05 0.23 -0.04 1.87 1.85 1pmoA1 LYS 82 HB3 -0.32 -0.01 -0.01 -0.04 1.79 1.41 1pmoA1 LYS 82 HG2 -0.05 0.03 0.02 -0.04 1.46 1.43 1pmoA1 LYS 82 HG3 -0.07 0.02 0.12 -0.04 1.46 1.49 1pmoA1 LYS 82 HD2 -0.02 -0.06 0.00 -0.04 1.69 1.57 1pmoA1 LYS 82 HD3 0.00 -0.06 -0.02 -0.04 1.68 1.56 1pmoA1 LYS 82 HE2 0.02 0.27 -0.11 -0.04 2.99 3.13 1pmoA1 LYS 82 HE3 0.03 -0.03 -0.09 -0.04 2.99 2.86 1pmoA1 ASN 83 H -1.42 0.18 0.20 -0.55 8.53 6.95 1pmoA1 ASN 83 HA -0.10 0.23 0.67 -0.75 4.76 4.80 1pmoA1 ASN 83 HB2 -0.01 0.15 0.10 -0.04 2.88 3.08 1pmoA1 ASN 83 HB3 0.12 -0.06 0.21 -0.04 2.79 3.01 1pmoA1 ASN 83 HD21 0.02 -0.01 0.01 -0.04 7.03 7.00 1pmoA1 ASN 83 HD22 0.07 0.08 0.02 -0.04 7.74 7.86 1pmoA1 TRP 84 H 0.14 0.78 0.30 -0.55 7.97 8.64 1pmoA1 TRP 84 HA -0.09 0.01 0.22 -0.75 4.62 4.02 1pmoA1 TRP 84 HB2 -0.10 0.05 -0.16 -0.04 3.23 2.98 1pmoA1 TRP 84 HB3 -0.11 -0.00 0.02 -0.04 3.23 3.10 1pmoA1 TRP 84 HD1 -0.05 -0.05 -0.01 -0.04 7.22 7.07 1pmoA1 TRP 84 HE1 -0.02 -0.05 -0.00 -0.04 10.20 10.09 1pmoA1 TRP 84 HE3 -0.12 0.07 -0.19 -0.04 7.59 7.31 1pmoA1 TRP 84 HZ2 0.01 -0.09 0.04 -0.04 7.44 7.36 1pmoA1 TRP 84 HZ3 -0.05 0.07 -0.13 -0.04 7.13 6.98 1pmoA1 TRP 84 HH2 0.01 0.01 -0.06 -0.04 7.19 7.11 1pmoA1 ILE 85 H 0.06 -0.00 -0.23 -0.55 8.25 7.53 1pmoA1 ILE 85 HA -0.54 0.18 0.50 -0.75 4.18 3.57 1pmoA1 ILE 85 HB -0.14 0.21 -0.11 -0.04 1.89 1.81 1pmoA1 ILE 85 HG12 -1.59 -0.04 -0.11 -0.04 1.49 -0.29 1pmoA1 ILE 85 HG13 -0.56 -0.03 -0.00 -0.04 1.21 0.57 1pmoA1 ILE 85 HG23 -0.36 -0.05 -0.24 -0.04 0.93 0.24 1pmoA1 ILE 85 HD13 -0.26 0.04 -0.02 -0.04 0.88 0.60 1pmoA1 ASP 86 H -0.03 0.23 -0.34 -0.55 8.40 7.71 1pmoA1 ASP 86 HA -0.07 0.12 0.61 -0.75 4.63 4.53 1pmoA1 ASP 86 HB2 0.10 -0.01 0.09 -0.04 2.71 2.85 1pmoA1 ASP 86 HB3 0.38 0.05 0.24 -0.04 2.70 3.33 1pmoA1 LYS 87 H -0.20 0.46 0.04 -0.55 8.42 8.16 1pmoA1 LYS 87 HA -0.10 0.13 0.20 -0.75 4.32 3.80 1pmoA1 LYS 87 HB2 -0.41 -0.02 0.06 -0.04 1.87 1.46 1pmoA1 LYS 87 HB3 -0.25 0.00 -0.11 -0.04 1.79 1.40 1pmoA1 LYS 87 HG2 -0.34 0.01 -0.02 -0.04 1.46 1.07 1pmoA1 LYS 87 HG3 -0.23 -0.03 0.00 -0.04 1.46 1.16 1pmoA1 LYS 87 HD2 -0.36 -0.03 -0.24 -0.04 1.69 1.02 1pmoA1 LYS 87 HD3 -0.38 0.13 0.02 -0.04 1.68 1.41 1pmoA1 LYS 87 HE2 -0.40 -0.01 -0.01 -0.04 2.99 2.52 1pmoA1 LYS 87 HE3 -0.48 -0.05 0.01 -0.04 2.99 2.42 1pmoA1 GLU 88 H -0.01 0.05 -0.29 -0.55 8.60 7.81 1pmoA1 GLU 88 HA 0.15 0.08 0.35 -0.75 4.29 4.12 1pmoA1 GLU 88 HB2 0.10 -0.01 0.09 -0.04 2.09 2.24 1pmoA1 GLU 88 HB3 0.02 0.05 -0.01 -0.04 1.99 2.01 1pmoA1 GLU 88 HG2 0.05 0.08 0.01 -0.04 2.34 2.45 1pmoA1 GLU 88 HG3 0.30 -0.09 0.03 -0.04 2.34 2.54 1pmoA1 GLU 89 H -0.10 0.06 -0.12 -0.55 8.60 7.90 1pmoA1 GLU 89 HA -0.23 0.11 0.54 -0.75 4.29 3.96 1pmoA1 GLU 89 HB2 -0.22 -0.04 0.10 -0.04 2.09 1.88 1pmoA1 GLU 89 HB3 -0.61 0.03 0.10 -0.04 1.99 1.46 1pmoA1 GLU 89 HG2 -0.40 -0.01 0.03 -0.04 2.34 1.93 1pmoA1 GLU 89 HG3 -1.20 0.01 -0.06 -0.04 2.34 1.05 1pmoA1 TYR 90 H -0.07 0.42 -0.28 -0.55 8.29 7.80 1pmoA1 TYR 90 HA -0.00 0.15 0.85 -0.75 4.56 4.81 1pmoA1 TYR 90 HB2 -0.03 0.16 0.09 -0.04 3.06 3.24 1pmoA1 TYR 90 HB3 -0.00 -0.14 0.08 -0.04 2.98 2.87 1pmoA1 TYR 90 HD2 -0.01 0.15 0.06 -0.04 7.15 7.31 1pmoA1 TYR 90 HE2 0.00 0.03 0.03 -0.04 6.85 6.87 1pmoA1 PRO 91 HA 0.02 0.18 0.48 -0.51 4.44 4.60 1pmoA1 PRO 91 HB2 0.02 -0.04 0.02 -0.04 2.28 2.24 1pmoA1 PRO 91 HB3 0.02 0.05 0.09 -0.04 2.02 2.14 1pmoA1 PRO 91 HG2 -0.01 0.01 0.05 -0.04 2.03 2.04 1pmoA1 PRO 91 HG3 -0.00 0.29 0.05 -0.04 2.03 2.32 1pmoA1 PRO 91 HD2 0.00 -0.02 0.09 -0.04 3.68 3.71 1pmoA1 PRO 91 HD3 -0.07 0.28 -0.88 -0.04 3.65 2.93 1pmoA1 GLN 92 H 0.04 0.19 -0.07 -0.55 8.47 8.08 1pmoA1 GLN 92 HA 0.01 0.11 0.45 -0.75 4.36 4.17 1pmoA1 GLN 92 HB2 0.03 0.05 0.09 -0.04 2.15 2.28 1pmoA1 GLN 92 HB3 0.05 0.01 0.02 -0.04 2.02 2.05 1pmoA1 GLN 92 HG2 0.04 0.04 -0.01 -0.04 2.40 2.43 1pmoA1 GLN 92 HG3 0.02 -0.02 -0.09 -0.04 2.39 2.26 1pmoA1 GLN 92 HE21 0.01 0.04 -0.00 -0.04 6.97 6.98 1pmoA1 GLN 92 HE22 0.02 0.01 -0.00 -0.04 7.69 7.67 1pmoA1 SER 93 H 0.08 0.13 -0.30 -0.55 8.46 7.82 1pmoA1 SER 93 HA 0.03 0.04 0.38 -0.75 4.49 4.19 1pmoA1 SER 93 HB2 0.09 0.17 0.03 -0.04 3.95 4.20 1pmoA1 SER 93 HB3 0.05 0.01 -0.11 -0.04 3.93 3.83 1pmoA1 ALA 94 H 0.01 0.42 -0.24 -0.55 8.40 8.04 1pmoA1 ALA 94 HA -0.09 0.04 0.44 -0.75 4.34 3.97 1pmoA1 ALA 94 HB3 -0.09 0.05 0.10 -0.04 1.41 1.43 1pmoA1 ALA 95 H -0.01 0.47 -0.14 -0.55 8.40 8.18 1pmoA1 ALA 95 HA -0.02 0.04 0.45 -0.75 4.34 4.06 1pmoA1 ALA 95 HB3 -0.01 0.03 0.11 -0.04 1.41 1.49 1pmoA1 ILE 96 H -0.06 0.61 -0.09 -0.55 8.25 8.16 1pmoA1 ILE 96 HA -0.34 0.01 0.39 -0.75 4.18 3.49 1pmoA1 ILE 96 HB -0.06 0.10 0.14 -0.04 1.89 2.02 1pmoA1 ILE 96 HG12 -0.44 -0.02 0.03 -0.04 1.49 1.02 1pmoA1 ILE 96 HG13 -0.12 0.07 0.07 -0.04 1.21 1.20 1pmoA1 ILE 96 HG23 -0.33 -0.02 -0.15 -0.04 0.93 0.38 1pmoA1 ILE 96 HD13 0.03 -0.02 -0.05 -0.04 0.88 0.80 1pmoA1 ASP 97 H 0.02 0.48 -0.34 -0.55 8.40 8.01 1pmoA1 ASP 97 HA 0.24 -0.04 0.42 -0.75 4.63 4.50 1pmoA1 ASP 97 HB2 0.18 0.05 0.13 -0.04 2.71 3.03 1pmoA1 ASP 97 HB3 0.07 0.20 0.17 -0.04 2.70 3.10 1pmoA1 LEU 98 H 0.03 0.52 -0.12 -0.55 8.37 8.25 1pmoA1 LEU 98 HA 0.09 0.02 0.45 -0.75 4.35 4.15 1pmoA1 LEU 98 HB2 0.01 0.14 0.20 -0.04 1.64 1.94 1pmoA1 LEU 98 HB3 0.03 -0.04 0.05 -0.04 1.64 1.64 1pmoA1 LEU 98 HG -0.00 0.19 0.11 -0.04 1.64 1.90 1pmoA1 LEU 98 HD13 -0.00 -0.02 -0.00 -0.04 0.93 0.86 1pmoA1 LEU 98 HD23 0.04 -0.02 0.04 -0.04 0.89 0.91 1pmoA1 ARG 99 H -0.02 0.49 -0.18 -0.55 8.46 8.20 1pmoA1 ARG 99 HA 0.02 0.03 0.44 -0.75 4.34 4.07 1pmoA1 ARG 99 HB2 -0.16 0.15 0.18 -0.04 1.90 2.02 1pmoA1 ARG 99 HB3 0.08 -0.05 0.01 -0.04 1.80 1.81 1pmoA1 ARG 99 HG2 0.01 -0.02 0.03 -0.04 1.67 1.65 1pmoA1 ARG 99 HG3 -0.05 0.18 0.04 -0.04 1.67 1.80 1pmoA1 ARG 99 HD2 -0.28 -0.02 0.00 -0.04 3.22 2.88 1pmoA1 ARG 99 HD3 0.08 -0.01 -0.01 -0.04 3.22 3.24 1pmoA1 CYS 100 H 0.04 0.53 -0.15 -0.55 8.50 8.38 1pmoA1 CYS 100 HA 0.13 -0.00 0.35 -0.75 4.58 4.31 1pmoA1 CYS 100 HB2 0.18 0.17 0.15 -0.04 2.97 3.43 1pmoA1 CYS 100 HB3 -0.57 -0.07 -0.06 -0.04 2.97 2.23 1pmoA1 VAL 101 H 0.07 0.50 -0.23 -0.55 8.24 8.04 1pmoA1 VAL 101 HA -0.05 -0.03 0.31 -0.75 4.13 3.60 1pmoA1 VAL 101 HB 0.12 0.16 0.13 -0.04 2.12 2.48 1pmoA1 VAL 101 HG13 0.12 0.01 -0.35 -0.04 0.97 0.71 1pmoA1 VAL 101 HG23 0.37 0.03 -0.15 -0.04 0.95 1.16 1pmoA1 ASN 102 H -0.00 0.55 -0.13 -0.55 8.53 8.40 1pmoA1 ASN 102 HA -0.04 -0.02 0.44 -0.75 4.76 4.38 1pmoA1 ASN 102 HB2 -0.01 0.15 0.23 -0.04 2.88 3.21 1pmoA1 ASN 102 HB3 -0.03 -0.02 0.01 -0.04 2.79 2.71 1pmoA1 ASN 102 HD21 0.01 0.00 0.11 -0.04 7.03 7.11 1pmoA1 ASN 102 HD22 0.01 -0.01 0.02 -0.04 7.74 7.72 1pmoA1 MET 103 H -0.07 0.65 -0.09 -0.55 8.47 8.42 1pmoA1 MET 103 HA -0.16 0.02 0.40 -0.75 4.52 4.03 1pmoA1 MET 103 HB2 -0.08 0.06 0.12 -0.04 2.15 2.20 1pmoA1 MET 103 HB3 -0.32 -0.05 -0.01 -0.04 2.03 1.61 1pmoA1 MET 103 HG2 -0.04 -0.04 0.01 -0.04 2.63 2.52 1pmoA1 MET 103 HG3 0.03 0.20 0.04 -0.04 2.56 2.79 1pmoA1 MET 103 HE3 0.47 0.00 -0.28 -0.04 2.10 2.25 1pmoA1 VAL 104 H -0.34 0.63 -0.18 -0.55 8.24 7.80 1pmoA1 VAL 104 HA -0.72 0.04 0.40 -0.75 4.13 3.09 1pmoA1 VAL 104 HB -0.57 0.08 0.00 -0.04 2.12 1.60 1pmoA1 VAL 104 HG13 -1.63 -0.02 -0.19 -0.04 0.97 -0.92 1pmoA1 VAL 104 HG23 -0.75 0.06 -0.06 -0.04 0.95 0.16 1pmoA1 ALA 105 H -0.25 0.57 -0.22 -0.55 8.40 7.96 1pmoA1 ALA 105 HA -0.03 -0.02 0.32 -0.75 4.34 3.86 1pmoA1 ALA 105 HB3 -0.06 0.04 0.07 -0.04 1.41 1.42 1pmoA1 ASP 106 H -0.18 0.66 -0.14 -0.55 8.40 8.19 1pmoA1 ASP 106 HA -0.11 0.06 0.39 -0.75 4.63 4.22 1pmoA1 ASP 106 HB2 -0.10 -0.01 0.08 -0.04 2.71 2.64 1pmoA1 ASP 106 HB3 -0.17 0.08 0.14 -0.04 2.70 2.71 1pmoA1 LEU 107 H -0.37 0.50 -0.24 -0.55 8.37 7.71 1pmoA1 LEU 107 HA -0.30 -0.01 0.38 -0.75 4.35 3.66 1pmoA1 LEU 107 HB2 -0.46 0.07 0.15 -0.04 1.64 1.36 1pmoA1 LEU 107 HB3 -0.81 0.11 0.10 -0.04 1.64 0.99 1pmoA1 LEU 107 HG -0.23 -0.01 -0.03 -0.04 1.64 1.33 1pmoA1 LEU 107 HD13 -0.35 -0.02 0.00 -0.04 0.93 0.52 1pmoA1 LEU 107 HD23 -0.33 -0.02 -0.03 -0.04 0.89 0.47 1pmoA1 TRP 108 H -0.18 0.41 -0.41 -0.55 7.97 7.26 1pmoA1 TRP 108 HA -0.36 0.14 0.78 -0.75 4.62 4.43 1pmoA1 TRP 108 HB2 0.01 0.09 0.05 -0.04 3.23 3.33 1pmoA1 TRP 108 HB3 -0.49 -0.18 0.15 -0.04 3.23 2.67 1pmoA1 TRP 108 HD1 -0.16 0.13 -0.35 -0.04 7.22 6.81 1pmoA1 TRP 108 HE1 -0.20 0.50 0.06 -0.04 10.20 10.51 1pmoA1 TRP 108 HE3 0.01 0.03 -0.13 -0.04 7.59 7.47 1pmoA1 TRP 108 HZ2 -0.48 -0.06 -0.24 -0.04 7.44 6.62 1pmoA1 TRP 108 HZ3 0.01 0.04 -0.26 -0.04 7.13 6.87 1pmoA1 TRP 108 HH2 0.04 -0.11 -0.37 -0.04 7.19 6.71 1pmoA1 HIS 109 H -0.22 0.51 -0.45 -0.55 8.41 7.70 1pmoA1 HIS 109 HA -0.01 0.09 0.27 -0.75 4.63 4.22 1pmoA1 HIS 109 HB2 -0.08 -0.03 -0.09 -0.04 3.26 3.02 1pmoA1 HIS 109 HB3 -0.04 -0.01 0.09 -0.04 3.20 3.19 1pmoA1 HIS 109 HD2 -0.05 -0.01 -0.00 -0.04 6.97 6.87 1pmoA1 HIS 109 HE1 -0.08 0.04 0.02 -0.04 7.75 7.69 1pmoA1 ALA 110 H 0.10 0.47 -0.14 -0.55 8.40 8.28 1pmoA1 ALA 110 HA -0.29 0.07 0.42 -0.75 4.34 3.78 1pmoA1 ALA 110 HB3 -0.24 -0.02 -0.01 -0.04 1.41 1.10 1pmoA1 PRO 111 HA -0.03 -0.02 0.40 -0.51 4.44 4.28 1pmoA1 PRO 111 HB2 -0.06 0.01 0.03 -0.04 2.28 2.22 1pmoA1 PRO 111 HB3 -0.03 -0.04 0.08 -0.04 2.02 1.99 1pmoA1 PRO 111 HG2 -0.06 -0.02 0.08 -0.04 2.03 1.99 1pmoA1 PRO 111 HG3 -0.03 0.07 0.08 -0.04 2.03 2.10 1pmoA1 PRO 111 HD2 -0.28 0.31 0.33 -0.04 3.68 3.99 1pmoA1 PRO 111 HD3 -0.19 0.15 0.27 -0.04 3.65 3.83 1pmoA1 ALA 112 H -0.02 0.04 0.12 -0.55 8.40 8.00 1pmoA1 ALA 112 HA -0.03 0.09 0.37 -0.75 4.34 4.02 1pmoA1 ALA 112 HB3 -0.01 -0.01 0.08 -0.04 1.41 1.42 1pmoA1 PRO 113 HA -0.01 0.05 0.39 -0.51 4.44 4.36 1pmoA1 PRO 113 HB2 -0.00 -0.20 -0.18 -0.04 2.28 1.85 1pmoA1 PRO 113 HB3 0.00 0.16 -0.23 -0.04 2.02 1.91 1pmoA1 PRO 113 HG2 -0.01 0.03 -0.36 -0.04 2.03 1.65 1pmoA1 PRO 113 HG3 -0.01 0.09 -0.17 -0.04 2.03 1.89 1pmoA1 PRO 113 HD2 -0.02 0.06 0.09 -0.04 3.68 3.78 1pmoA1 PRO 113 HD3 -0.03 0.27 0.13 -0.04 3.65 3.97 1pmoA1 LYS 114 H -0.00 0.11 0.19 -0.55 8.42 8.16 1pmoA1 LYS 114 HA -0.00 0.19 0.52 -0.75 4.32 4.27 1pmoA1 LYS 114 HB2 -0.00 -0.00 0.01 -0.04 1.87 1.83 1pmoA1 LYS 114 HB3 -0.00 0.04 0.11 -0.04 1.79 1.90 1pmoA1 LYS 114 HG2 -0.00 0.01 0.07 -0.04 1.46 1.49 1pmoA1 LYS 114 HG3 -0.01 0.12 0.08 -0.04 1.46 1.61 1pmoA1 LYS 114 HD2 -0.00 -0.06 0.22 -0.04 1.69 1.80 1pmoA1 LYS 114 HD3 -0.00 0.01 0.12 -0.04 1.68 1.77 1pmoA1 LYS 114 HE2 0.00 -0.11 0.14 -0.04 2.99 2.98 1pmoA1 LYS 114 HE3 -0.00 0.03 0.09 -0.04 2.99 3.07 1pmoA1 ASN 115 H 0.00 0.00 -0.02 -0.55 8.53 7.97 1pmoA1 ASN 115 HA 0.00 0.26 0.83 -0.75 4.76 5.10 1pmoA1 ASN 115 HB2 0.01 0.04 0.15 -0.04 2.88 3.03 1pmoA1 ASN 115 HB3 0.00 0.02 0.02 -0.04 2.79 2.79 1pmoA1 ASN 115 HD21 0.02 0.10 -0.00 -0.04 7.03 7.11 1pmoA1 ASN 115 HD22 0.01 0.03 -0.01 -0.04 7.74 7.73 1pmoA1 GLY 116 H 0.00 0.08 -0.45 -0.55 8.43 7.51 1pmoA1 GLY 116 HA2 0.00 0.07 0.24 -0.51 4.01 3.81 1pmoA1 GLY 116 HA3 0.00 0.19 0.63 -0.51 4.01 4.32 1pmoA1 GLN 117 H 0.01 0.06 -0.35 -0.55 8.47 7.64 1pmoA1 GLN 117 HA 0.02 0.18 0.98 -0.75 4.36 4.78 1pmoA1 GLN 117 HB2 0.02 0.01 -0.04 -0.04 2.15 2.10 1pmoA1 GLN 117 HB3 0.02 -0.06 0.05 -0.04 2.02 1.99 1pmoA1 GLN 117 HG2 0.04 -0.06 0.00 -0.04 2.40 2.34 1pmoA1 GLN 117 HG3 0.05 0.32 -0.17 -0.04 2.39 2.56 1pmoA1 GLN 117 HE21 0.06 0.04 0.10 -0.04 6.97 7.13 1pmoA1 GLN 117 HE22 0.08 0.27 0.01 -0.04 7.69 8.01 1pmoA1 ALA 118 H 0.02 0.11 0.09 -0.55 8.40 8.08 1pmoA1 ALA 118 HA 0.02 0.09 0.41 -0.75 4.34 4.10 1pmoA1 ALA 118 HB3 0.02 0.02 -0.04 -0.04 1.41 1.37 1pmoA1 VAL 119 H 0.09 0.26 0.09 -0.55 8.24 8.13 1pmoA1 VAL 119 HA 0.16 0.15 0.78 -0.75 4.13 4.46 1pmoA1 VAL 119 HB 0.22 0.09 0.02 -0.04 2.12 2.41 1pmoA1 VAL 119 HG13 0.18 0.01 -0.17 -0.04 0.97 0.95 1pmoA1 VAL 119 HG23 0.05 -0.02 -0.17 -0.04 0.95 0.78 1pmoA1 GLY 120 H 0.31 0.36 0.21 -0.55 8.43 8.76 1pmoA1 GLY 120 HA2 0.76 0.04 0.41 -0.51 4.01 4.71 1pmoA1 GLY 120 HA3 0.35 0.08 0.56 -0.51 4.01 4.49 1pmoA1 THR 121 H 0.36 0.57 0.38 -0.55 8.28 9.03 1pmoA1 THR 121 HA 0.39 0.12 0.75 -0.75 4.39 4.89 1pmoA1 THR 121 HB 0.40 0.05 -0.18 -0.04 4.32 4.55 1pmoA1 THR 121 HG23 0.30 0.04 -0.09 -0.04 1.22 1.43 1pmoA1 ASN 122 H 0.42 0.14 0.19 -0.55 8.53 8.74 1pmoA1 ASN 122 HA -0.48 0.21 0.80 -0.75 4.76 4.54 1pmoA1 ASN 122 HB2 -0.17 0.02 0.13 -0.04 2.88 2.82 1pmoA1 ASN 122 HB3 0.18 -0.01 0.13 -0.04 2.79 3.05 1pmoA1 ASN 122 HD21 -0.96 -0.08 0.14 -0.04 7.03 6.09 1pmoA1 ASN 122 HD22 -2.78 0.07 0.15 -0.04 7.74 5.14 1pmoA1 THR 123 H -0.64 0.48 0.25 -0.55 8.28 7.81 1pmoA1 THR 123 HA -0.45 0.25 0.67 -0.75 4.39 4.11 1pmoA1 THR 123 HB -0.22 -0.26 0.11 -0.04 4.32 3.91 1pmoA1 THR 123 HG23 -0.12 0.05 -0.35 -0.04 1.22 0.76 1pmoA1 ILE 124 H -0.27 0.11 0.11 -0.55 8.25 7.66 1pmoA1 ILE 124 HA -0.27 0.31 0.39 -0.75 4.18 3.86 1pmoA1 ILE 124 HB -0.14 -0.10 0.10 -0.04 1.89 1.71 1pmoA1 ILE 124 HG12 -0.24 -0.02 0.00 -0.04 1.49 1.19 1pmoA1 ILE 124 HG13 -0.12 0.04 0.01 -0.04 1.21 1.09 1pmoA1 ILE 124 HG23 -0.06 -0.00 -0.20 -0.04 0.93 0.63 1pmoA1 ILE 124 HD13 -0.19 0.05 0.03 -0.04 0.88 0.73 1pmoA1 GLY 125 H -0.17 0.14 -0.08 -0.55 8.43 7.77 1pmoA1 GLY 125 HA2 -0.27 0.21 0.08 -0.51 4.01 3.52 1pmoA1 GLY 125 HA3 0.02 0.06 0.25 -0.51 4.01 3.84 1pmoA1 SER 126 H -0.03 0.23 0.08 -0.55 8.46 8.20 1pmoA1 SER 126 HA -0.04 0.17 0.38 -0.75 4.49 4.23 1pmoA1 SER 126 HB2 -0.00 0.02 0.07 -0.04 3.95 3.99 1pmoA1 SER 126 HB3 -0.02 0.05 -0.08 -0.04 3.93 3.84 1pmoA1 SER 127 H -0.06 0.07 -0.25 -0.55 8.46 7.68 1pmoA1 SER 127 HA -0.21 0.10 0.34 -0.75 4.49 3.96 1pmoA1 SER 127 HB2 -0.05 -0.05 0.02 -0.04 3.95 3.83 1pmoA1 SER 127 HB3 -0.06 0.14 -0.06 -0.04 3.93 3.91 1pmoA1 GLU 128 H -0.09 0.04 -0.17 -0.55 8.60 7.82 1pmoA1 GLU 128 HA -0.08 0.14 0.39 -0.75 4.29 3.99 1pmoA1 GLU 128 HB2 -0.08 0.05 0.09 -0.04 2.09 2.11 1pmoA1 GLU 128 HB3 -0.13 -0.13 0.11 -0.04 1.99 1.80 1pmoA1 GLU 128 HG2 -0.14 0.13 -0.24 -0.04 2.34 2.05 1pmoA1 GLU 128 HG3 -0.09 0.04 0.06 -0.04 2.34 2.31 1pmoA1 ALA 129 H -0.13 0.25 -0.29 -0.55 8.40 7.68 1pmoA1 ALA 129 HA -0.11 0.10 0.26 -0.75 4.34 3.83 1pmoA1 ALA 129 HB3 -0.04 0.01 -0.06 -0.04 1.41 1.29 1pmoA1 CYS 130 H -0.24 0.56 -0.27 -0.55 8.50 7.99 1pmoA1 CYS 130 HA -0.34 0.06 0.40 -0.75 4.58 3.95 1pmoA1 CYS 130 HB2 -0.70 0.08 0.09 -0.04 2.97 2.41 1pmoA1 CYS 130 HB3 -1.93 -0.01 -0.10 -0.04 2.97 0.89 1pmoA1 MET 131 H -0.34 0.41 -0.16 -0.55 8.47 7.85 1pmoA1 MET 131 HA -0.47 0.05 0.36 -0.75 4.52 3.70 1pmoA1 MET 131 HB2 -0.16 0.04 0.08 -0.04 2.15 2.07 1pmoA1 MET 131 HB3 -0.25 0.03 0.00 -0.04 2.03 1.78 1pmoA1 MET 131 HG2 -0.19 0.30 0.13 -0.04 2.63 2.83 1pmoA1 MET 131 HG3 -0.01 -0.20 -0.03 -0.04 2.56 2.28 1pmoA1 MET 131 HE3 0.15 -0.00 -0.07 -0.04 2.10 2.14 1pmoA1 LEU 132 H -0.24 0.56 -0.11 -0.55 8.37 8.03 1pmoA1 LEU 132 HA -0.25 0.04 0.33 -0.75 4.35 3.72 1pmoA1 LEU 132 HB2 -0.10 0.08 0.05 -0.04 1.64 1.64 1pmoA1 LEU 132 HB3 -0.34 0.04 -0.06 -0.04 1.64 1.24 1pmoA1 LEU 132 HG -0.24 0.22 0.00 -0.04 1.64 1.58 1pmoA1 LEU 132 HD13 -0.19 -0.01 -0.06 -0.04 0.93 0.63 1pmoA1 LEU 132 HD23 -0.77 -0.05 -0.17 -0.04 0.89 -0.14 1pmoA1 GLY 133 H -0.17 0.48 -0.25 -0.55 8.43 7.94 1pmoA1 GLY 133 HA2 0.26 0.05 0.32 -0.51 4.01 4.12 1pmoA1 GLY 133 HA3 -0.34 0.01 0.22 -0.51 4.01 3.38 1pmoA1 GLY 134 H -0.41 0.56 -0.30 -0.55 8.43 7.73 1pmoA1 GLY 134 HA2 -0.27 0.01 0.34 -0.51 4.01 3.59 1pmoA1 GLY 134 HA3 -1.19 0.03 0.24 -0.51 4.01 2.58 1pmoA1 MET 135 H -0.16 0.64 -0.07 -0.55 8.47 8.34 1pmoA1 MET 135 HA 0.19 0.05 0.43 -0.75 4.52 4.43 1pmoA1 MET 135 HB2 0.09 0.07 0.13 -0.04 2.15 2.41 1pmoA1 MET 135 HB3 -0.24 -0.02 -0.05 -0.04 2.03 1.68 1pmoA1 MET 135 HG2 -0.50 0.01 0.00 -0.04 2.63 2.10 1pmoA1 MET 135 HG3 -0.74 0.05 -0.02 -0.04 2.56 1.80 1pmoA1 MET 135 HE3 0.13 -0.02 -0.18 -0.04 2.10 2.00 1pmoA1 ALA 136 H 0.26 0.55 -0.16 -0.55 8.40 8.51 1pmoA1 ALA 136 HA 0.10 -0.03 0.43 -0.75 4.34 4.10 1pmoA1 ALA 136 HB3 0.39 0.06 0.12 -0.04 1.41 1.94 1pmoA1 MET 137 H 0.22 0.41 -0.28 -0.55 8.47 8.27 1pmoA1 MET 137 HA 0.24 0.03 0.44 -0.75 4.52 4.48 1pmoA1 MET 137 HB2 0.11 0.07 0.16 -0.04 2.15 2.45 1pmoA1 MET 137 HB3 0.14 0.02 -0.13 -0.04 2.03 2.02 1pmoA1 MET 137 HG2 0.16 0.00 -0.01 -0.04 2.63 2.74 1pmoA1 MET 137 HG3 0.14 0.03 -0.04 -0.04 2.56 2.65 1pmoA1 MET 137 HE3 -0.13 -0.01 -0.21 -0.04 2.10 1.70 1pmoA1 LYS 138 H 0.35 0.54 -0.12 -0.55 8.42 8.64 1pmoA1 LYS 138 HA 0.37 0.01 0.42 -0.75 4.32 4.37 1pmoA1 LYS 138 HB2 0.47 0.03 0.11 -0.04 1.87 2.44 1pmoA1 LYS 138 HB3 0.72 0.07 0.18 -0.04 1.79 2.71 1pmoA1 LYS 138 HG2 0.33 -0.05 -0.12 -0.04 1.46 1.58 1pmoA1 LYS 138 HG3 0.30 -0.01 0.04 -0.04 1.46 1.74 1pmoA1 LYS 138 HD2 0.37 0.03 -0.03 -0.04 1.69 2.01 1pmoA1 LYS 138 HD3 0.65 -0.06 -0.01 -0.04 1.68 2.22 1pmoA1 LYS 138 HE2 0.12 -0.08 -0.01 -0.04 2.99 2.98 1pmoA1 LYS 138 HE3 0.21 0.04 0.01 -0.04 2.99 3.20 1pmoA1 TRP 139 H 0.74 0.64 -0.09 -0.55 7.97 8.72 1pmoA1 TRP 139 HA 0.15 -0.00 0.47 -0.75 4.62 4.48 1pmoA1 TRP 139 HB2 0.08 0.16 0.20 -0.04 3.23 3.63 1pmoA1 TRP 139 HB3 0.04 -0.06 -0.01 -0.04 3.23 3.16 1pmoA1 TRP 139 HD1 -0.01 -0.09 -0.03 -0.04 7.22 7.04 1pmoA1 TRP 139 HE1 0.02 -0.01 -0.08 -0.04 10.20 10.09 1pmoA1 TRP 139 HE3 0.18 0.12 0.06 -0.04 7.59 7.91 1pmoA1 TRP 139 HZ2 0.13 -0.01 -0.04 -0.04 7.44 7.48 1pmoA1 TRP 139 HZ3 0.28 0.02 -0.00 -0.04 7.13 7.38 1pmoA1 TRP 139 HH2 0.27 -0.00 -0.02 -0.04 7.19 7.39 1pmoA1 ARG 140 H 0.34 0.68 -0.04 -0.55 8.46 8.89 1pmoA1 ARG 140 HA 0.15 -0.05 0.49 -0.75 4.34 4.18 1pmoA1 ARG 140 HB2 0.23 0.14 0.22 -0.04 1.90 2.45 1pmoA1 ARG 140 HB3 0.16 -0.06 0.07 -0.04 1.80 1.93 1pmoA1 ARG 140 HG2 0.13 -0.12 0.05 -0.04 1.67 1.70 1pmoA1 ARG 140 HG3 0.20 0.26 0.14 -0.04 1.67 2.23 1pmoA1 ARG 140 HD2 0.13 -0.07 0.04 -0.04 3.22 3.28 1pmoA1 ARG 140 HD3 0.15 0.19 0.08 -0.04 3.22 3.60 1pmoA1 TRP 141 H 0.42 0.58 -0.11 -0.55 7.97 8.31 1pmoA1 TRP 141 HA 0.06 0.03 0.48 -0.75 4.62 4.43 1pmoA1 TRP 141 HB2 0.08 0.07 0.20 -0.04 3.23 3.54 1pmoA1 TRP 141 HB3 0.09 0.09 0.23 -0.04 3.23 3.61 1pmoA1 TRP 141 HD1 0.05 0.04 -0.04 -0.04 7.22 7.23 1pmoA1 TRP 141 HE1 0.04 0.39 0.06 -0.04 10.20 10.65 1pmoA1 TRP 141 HE3 0.04 0.15 0.04 -0.04 7.59 7.78 1pmoA1 TRP 141 HZ2 0.03 -0.02 -0.06 -0.04 7.44 7.35 1pmoA1 TRP 141 HZ3 -0.00 0.10 0.00 -0.04 7.13 7.19 1pmoA1 TRP 141 HH2 0.01 -0.21 -0.24 -0.04 7.19 6.71 1pmoA1 ARG 142 H 0.23 0.61 -0.07 -0.55 8.46 8.68 1pmoA1 ARG 142 HA -0.85 0.02 0.42 -0.75 4.34 3.17 1pmoA1 ARG 142 HB2 -0.01 0.09 0.16 -0.04 1.90 2.10 1pmoA1 ARG 142 HB3 -0.19 0.08 0.25 -0.04 1.80 1.89 1pmoA1 ARG 142 HG2 -0.27 -0.08 -0.20 -0.04 1.67 1.08 1pmoA1 ARG 142 HG3 -0.25 -0.01 0.06 -0.04 1.67 1.44 1pmoA1 ARG 142 HD2 -0.63 -0.01 0.02 -0.04 3.22 2.55 1pmoA1 ARG 142 HD3 -0.35 -0.06 -0.02 -0.04 3.22 2.76 1pmoA1 LYS 143 H -0.08 0.65 -0.08 -0.55 8.42 8.36 1pmoA1 LYS 143 HA -0.13 -0.05 0.48 -0.75 4.32 3.86 1pmoA1 LYS 143 HB2 -0.00 0.12 0.16 -0.04 1.87 2.10 1pmoA1 LYS 143 HB3 -0.03 -0.08 0.05 -0.04 1.79 1.69 1pmoA1 LYS 143 HG2 -0.09 -0.09 0.05 -0.04 1.46 1.30 1pmoA1 LYS 143 HG3 0.04 0.35 0.11 -0.04 1.46 1.92 1pmoA1 LYS 143 HD2 -0.00 -0.03 0.02 -0.04 1.69 1.63 1pmoA1 LYS 143 HD3 0.07 -0.06 0.01 -0.04 1.68 1.65 1pmoA1 LYS 143 HE2 0.11 0.02 -0.03 -0.04 2.99 3.04 1pmoA1 LYS 143 HE3 0.03 0.05 0.01 -0.04 2.99 3.04 1pmoA1 ARG 144 H -0.09 0.63 -0.05 -0.55 8.46 8.40 1pmoA1 ARG 144 HA -0.06 -0.04 0.41 -0.75 4.34 3.90 1pmoA1 ARG 144 HB2 -0.11 0.17 0.17 -0.04 1.90 2.08 1pmoA1 ARG 144 HB3 -0.05 -0.05 0.08 -0.04 1.80 1.74 1pmoA1 ARG 144 HG2 0.01 -0.11 0.08 -0.04 1.67 1.61 1pmoA1 ARG 144 HG3 0.02 0.28 0.16 -0.04 1.67 2.09 1pmoA1 ARG 144 HD2 0.10 0.06 0.03 -0.04 3.22 3.37 1pmoA1 ARG 144 HD3 0.05 -0.04 0.05 -0.04 3.22 3.23 1pmoA1 MET 145 H -0.40 0.39 -0.57 -0.55 8.47 7.35 1pmoA1 MET 145 HA -0.25 0.02 0.41 -0.75 4.52 3.96 1pmoA1 MET 145 HB2 -0.73 0.20 0.20 -0.04 2.15 1.78 1pmoA1 MET 145 HB3 -0.47 -0.08 -0.18 -0.04 2.03 1.25 1pmoA1 MET 145 HG2 -1.19 0.35 0.08 -0.04 2.63 1.83 1pmoA1 MET 145 HG3 -1.78 -0.06 -0.07 -0.04 2.56 0.61 1pmoA1 MET 145 HE3 0.06 0.01 -0.07 -0.04 2.10 2.06 1pmoA1 GLU 146 H -0.24 0.68 0.20 -0.55 8.60 8.69 1pmoA1 GLU 146 HA -0.13 0.07 0.50 -0.75 4.29 3.97 1pmoA1 GLU 146 HB2 -0.12 0.01 0.10 -0.04 2.09 2.03 1pmoA1 GLU 146 HB3 -0.10 -0.07 0.09 -0.04 1.99 1.86 1pmoA1 GLU 146 HG2 -0.18 -0.03 0.04 -0.04 2.34 2.13 1pmoA1 GLU 146 HG3 -0.23 0.49 0.06 -0.04 2.34 2.62 1pmoA1 ALA 147 H -0.11 0.71 -0.18 -0.55 8.40 8.28 1pmoA1 ALA 147 HA -0.05 -0.01 0.47 -0.75 4.34 3.99 1pmoA1 ALA 147 HB3 -0.05 0.01 0.09 -0.04 1.41 1.42 1pmoA1 ALA 148 H -0.10 0.29 -0.53 -0.55 8.40 7.51 1pmoA1 ALA 148 HA -0.04 0.08 0.75 -0.75 4.34 4.37 1pmoA1 ALA 148 HB3 -0.06 -0.00 0.14 -0.04 1.41 1.44 1pmoA1 GLY 149 H -0.07 0.34 -0.59 -0.55 8.43 7.56 1pmoA1 GLY 149 HA2 -0.06 0.02 0.34 -0.51 4.01 3.80 1pmoA1 GLY 149 HA3 -0.04 -0.07 0.34 -0.51 4.01 3.73 1pmoA1 LYS 150 H -0.10 0.57 -0.13 -0.55 8.42 8.21 1pmoA1 LYS 150 HA -0.04 0.14 0.79 -0.75 4.32 4.45 1pmoA1 LYS 150 HB2 -0.12 -0.01 -0.10 -0.04 1.87 1.59 1pmoA1 LYS 150 HB3 -0.03 -0.05 0.10 -0.04 1.79 1.77 1pmoA1 LYS 150 HG2 -0.08 0.06 -0.17 -0.04 1.46 1.22 1pmoA1 LYS 150 HG3 -0.06 -0.05 -0.01 -0.04 1.46 1.30 1pmoA1 LYS 150 HD2 -0.02 -0.09 -0.02 -0.04 1.69 1.52 1pmoA1 LYS 150 HD3 -0.03 0.15 -0.24 -0.04 1.68 1.51 1pmoA1 LYS 150 HE2 -0.02 -0.08 0.02 -0.04 2.99 2.87 1pmoA1 LYS 150 HE3 -0.03 0.06 0.05 -0.04 2.99 3.03 1pmoA1 PRO 151 HA -0.02 0.04 0.54 -0.51 4.44 4.49 1pmoA1 PRO 151 HB2 0.05 -0.02 0.09 -0.04 2.28 2.36 1pmoA1 PRO 151 HB3 0.03 -0.00 0.09 -0.04 2.02 2.09 1pmoA1 PRO 151 HG2 0.02 0.02 0.08 -0.04 2.03 2.11 1pmoA1 PRO 151 HG3 0.00 0.06 0.04 -0.04 2.03 2.10 1pmoA1 PRO 151 HD2 0.02 0.09 0.20 -0.04 3.68 3.95 1pmoA1 PRO 151 HD3 -0.01 0.18 0.24 -0.04 3.65 4.02 1pmoA1 THR 152 H -0.03 0.15 0.12 -0.55 8.28 7.97 1pmoA1 THR 152 HA -0.04 0.26 0.85 -0.75 4.39 4.70 1pmoA1 THR 152 HB -0.16 0.01 0.21 -0.04 4.32 4.33 1pmoA1 THR 152 HG23 -0.41 0.06 -0.09 -0.04 1.22 0.74 1pmoA1 ASP 153 H 0.13 0.07 -0.26 -0.55 8.40 7.80 1pmoA1 ASP 153 HA 0.13 0.31 0.94 -0.75 4.63 5.26 1pmoA1 ASP 153 HB2 0.06 0.03 0.13 -0.04 2.71 2.89 1pmoA1 ASP 153 HB3 0.05 -0.05 -0.00 -0.04 2.70 2.66 1pmoA1 LYS 154 H 0.26 0.08 -0.19 -0.55 8.42 8.02 1pmoA1 LYS 154 HA 0.06 0.30 1.00 -0.75 4.32 4.92 1pmoA1 LYS 154 HB2 0.11 -0.04 0.08 -0.04 1.87 1.98 1pmoA1 LYS 154 HB3 0.05 -0.01 0.15 -0.04 1.79 1.94 1pmoA1 LYS 154 HG2 0.05 0.12 -0.04 -0.04 1.46 1.55 1pmoA1 LYS 154 HG3 0.07 -0.08 -0.20 -0.04 1.46 1.21 1pmoA1 LYS 154 HD2 0.04 -0.02 -0.03 -0.04 1.69 1.63 1pmoA1 LYS 154 HD3 0.05 -0.02 -0.02 -0.04 1.68 1.65 1pmoA1 LYS 154 HE2 0.03 0.02 -0.01 -0.04 2.99 2.99 1pmoA1 LYS 154 HE3 0.03 0.02 -0.02 -0.04 2.99 2.98 1pmoA1 PRO 155 HA -0.56 0.30 0.77 -0.51 4.44 4.44 1pmoA1 PRO 155 HB2 -0.44 -0.03 0.04 -0.04 2.28 1.81 1pmoA1 PRO 155 HB3 -1.30 0.03 0.07 -0.04 2.02 0.78 1pmoA1 PRO 155 HG2 -0.03 0.08 0.17 -0.04 2.03 2.20 1pmoA1 PRO 155 HG3 0.07 0.07 0.04 -0.04 2.03 2.16 1pmoA1 PRO 155 HD2 0.06 0.26 -0.21 -0.04 3.68 3.76 1pmoA1 PRO 155 HD3 0.22 0.06 -0.31 -0.04 3.65 3.58 1pmoA1 ASN 156 H -0.38 0.57 0.36 -0.55 8.53 8.54 1pmoA1 ASN 156 HA -0.08 0.23 0.89 -0.75 4.76 5.04 1pmoA1 ASN 156 HB2 -0.06 0.00 0.01 -0.04 2.88 2.79 1pmoA1 ASN 156 HB3 -0.07 0.02 -0.16 -0.04 2.79 2.53 1pmoA1 ASN 156 HD21 -0.06 -0.20 -0.29 -0.04 7.03 6.45 1pmoA1 ASN 156 HD22 -0.06 0.11 -0.18 -0.04 7.74 7.56 1pmoA1 LEU 157 H -0.05 0.61 0.32 -0.55 8.37 8.70 1pmoA1 LEU 157 HA -0.10 0.16 0.94 -0.75 4.35 4.60 1pmoA1 LEU 157 HB2 0.06 0.03 -0.22 -0.04 1.64 1.47 1pmoA1 LEU 157 HB3 0.02 -0.06 0.02 -0.04 1.64 1.58 1pmoA1 LEU 157 HG 0.03 -0.06 -0.15 -0.04 1.64 1.42 1pmoA1 LEU 157 HD13 -0.28 -0.01 -0.37 -0.04 0.93 0.23 1pmoA1 LEU 157 HD23 -0.15 0.09 -0.14 -0.04 0.89 0.66 1pmoA1 VAL 158 H -0.12 0.50 0.30 -0.55 8.24 8.38 1pmoA1 VAL 158 HA -0.09 0.32 0.98 -0.75 4.13 4.59 1pmoA1 VAL 158 HB -0.11 -0.06 0.10 -0.04 2.12 2.01 1pmoA1 VAL 158 HG13 -0.08 0.02 -0.04 -0.04 0.97 0.82 1pmoA1 VAL 158 HG23 -0.10 0.01 -0.16 -0.04 0.95 0.67 1pmoA1 CYS 159 H -0.09 0.64 0.38 -0.55 8.50 8.88 1pmoA1 CYS 159 HA -0.14 0.06 0.59 -0.75 4.58 4.34 1pmoA1 CYS 159 HB2 -0.24 -0.08 0.16 -0.04 2.97 2.77 1pmoA1 CYS 159 HB3 -0.31 0.06 -0.24 -0.04 2.97 2.45 1pmoA1 GLY 160 H -0.07 0.14 0.13 -0.55 8.43 8.08 1pmoA1 GLY 160 HA2 0.03 0.28 0.84 -0.51 4.01 4.65 1pmoA1 GLY 160 HA3 0.05 -0.07 0.43 -0.51 4.01 3.91 1pmoA1 PRO 161 HA 0.20 0.11 0.42 -0.51 4.44 4.66 1pmoA1 PRO 161 HB2 0.35 -0.12 0.26 -0.04 2.28 2.72 1pmoA1 PRO 161 HB3 0.26 0.01 0.14 -0.04 2.02 2.39 1pmoA1 PRO 161 HG2 0.33 0.13 0.20 -0.04 2.03 2.65 1pmoA1 PRO 161 HG3 0.13 0.16 0.11 -0.04 2.03 2.39 1pmoA1 PRO 161 HD2 0.19 0.00 0.19 -0.04 3.68 4.03 1pmoA1 PRO 161 HD3 0.15 0.06 0.27 -0.04 3.65 4.09 1pmoA1 VAL 162 H 0.15 0.60 0.26 -0.55 8.24 8.70 1pmoA1 VAL 162 HA 0.13 -0.03 0.38 -0.75 4.13 3.86 1pmoA1 VAL 162 HB 0.00 0.22 0.07 -0.04 2.12 2.38 1pmoA1 VAL 162 HG13 0.19 0.07 -0.20 -0.04 0.97 1.00 1pmoA1 VAL 162 HG23 -0.14 -0.03 0.00 -0.04 0.95 0.74 1pmoA1 GLN 163 H 0.28 0.06 0.17 -0.55 8.47 8.43 1pmoA1 GLN 163 HA 0.10 0.21 0.60 -0.75 4.36 4.52 1pmoA1 GLN 163 HB2 -0.02 0.05 0.17 -0.04 2.15 2.31 1pmoA1 GLN 163 HB3 0.06 -0.13 0.07 -0.04 2.02 1.98 1pmoA1 GLN 163 HG2 -0.03 0.03 0.21 -0.04 2.40 2.58 1pmoA1 GLN 163 HG3 -0.14 0.16 0.13 -0.04 2.39 2.49 1pmoA1 GLN 163 HE21 -0.04 -0.04 -0.04 -0.04 6.97 6.80 1pmoA1 GLN 163 HE22 -0.05 0.33 -0.01 -0.04 7.69 7.92 1pmoA1 ILE 164 H 0.08 0.22 0.16 -0.55 8.25 8.16 1pmoA1 ILE 164 HA 0.28 0.14 0.26 -0.75 4.18 4.10 1pmoA1 ILE 164 HB -0.09 0.04 0.04 -0.04 1.89 1.84 1pmoA1 ILE 164 HG12 -0.38 0.07 0.01 -0.04 1.49 1.15 1pmoA1 ILE 164 HG13 -0.14 -0.07 0.11 -0.04 1.21 1.07 1pmoA1 ILE 164 HG23 -0.27 0.04 0.06 -0.04 0.93 0.71 1pmoA1 ILE 164 HD13 -0.06 0.02 -0.20 -0.04 0.88 0.59 1pmoA1 CYS 165 H -0.03 0.05 -0.42 -0.55 8.50 7.56 1pmoA1 CYS 165 HA -0.08 0.09 0.35 -0.75 4.58 4.19 1pmoA1 CYS 165 HB2 -0.29 0.05 0.05 -0.04 2.97 2.74 1pmoA1 CYS 165 HB3 -0.15 -0.06 0.03 -0.04 2.97 2.74 1pmoA1 TRP 166 H 0.14 0.46 -0.27 -0.55 7.97 7.76 1pmoA1 TRP 166 HA 0.07 0.12 0.51 -0.75 4.62 4.56 1pmoA1 TRP 166 HB2 -0.05 0.08 0.00 -0.04 3.23 3.22 1pmoA1 TRP 166 HB3 -0.05 0.09 -0.06 -0.04 3.23 3.16 1pmoA1 TRP 166 HD1 -0.02 -0.14 0.04 -0.04 7.22 7.06 1pmoA1 TRP 166 HE1 -0.03 -0.07 -0.04 -0.04 10.20 10.02 1pmoA1 TRP 166 HE3 -0.13 -0.00 -0.06 -0.04 7.59 7.36 1pmoA1 TRP 166 HZ2 -0.06 -0.04 -0.12 -0.04 7.44 7.18 1pmoA1 TRP 166 HZ3 -0.86 0.06 -0.10 -0.04 7.13 6.19 1pmoA1 TRP 166 HH2 -0.68 0.06 -0.12 -0.04 7.19 6.40 1pmoA1 HIS 167 H 0.27 0.19 -0.22 -0.55 8.41 8.10 1pmoA1 HIS 167 HA 0.11 0.12 0.46 -0.75 4.63 4.57 1pmoA1 HIS 167 HB2 0.02 0.08 0.15 -0.04 3.26 3.48 1pmoA1 HIS 167 HB3 0.02 0.03 0.01 -0.04 3.20 3.21 1pmoA1 HIS 167 HD2 0.14 -0.04 -0.27 -0.04 6.97 6.75 1pmoA1 HIS 167 HE1 0.06 0.03 -0.03 -0.04 7.75 7.77 1pmoA1 LYS 168 H 0.04 0.41 -0.19 -0.55 8.42 8.13 1pmoA1 LYS 168 HA -0.47 0.06 0.37 -0.75 4.32 3.53 1pmoA1 LYS 168 HB2 -0.07 0.09 0.11 -0.04 1.87 1.96 1pmoA1 LYS 168 HB3 -0.38 -0.00 -0.05 -0.04 1.79 1.32 1pmoA1 LYS 168 HG2 -0.14 0.03 -0.02 -0.04 1.46 1.29 1pmoA1 LYS 168 HG3 -0.05 0.10 -0.02 -0.04 1.46 1.45 1pmoA1 LYS 168 HD2 0.01 -0.10 -0.07 -0.04 1.69 1.49 1pmoA1 LYS 168 HD3 0.14 0.03 -0.05 -0.04 1.68 1.75 1pmoA1 LYS 168 HE2 0.04 0.06 -0.06 -0.04 2.99 2.99 1pmoA1 LYS 168 HE3 -0.02 -0.06 -0.12 -0.04 2.99 2.75 1pmoA1 PHE 169 H 0.16 0.41 -0.21 -0.55 8.34 8.14 1pmoA1 PHE 169 HA 0.53 0.01 0.34 -0.75 4.62 4.74 1pmoA1 PHE 169 HB2 -0.15 -0.06 0.02 -0.04 3.15 2.92 1pmoA1 PHE 169 HB3 0.14 0.04 0.10 -0.04 3.06 3.30 1pmoA1 PHE 169 HD2 -0.18 -0.03 -0.13 -0.04 7.28 6.90 1pmoA1 PHE 169 HE2 -0.32 0.03 -0.22 -0.04 7.38 6.83 1pmoA1 PHE 169 HZ 0.05 0.16 -0.26 -0.04 7.32 7.23 1pmoA1 ALA 170 H 0.26 0.51 -0.25 -0.55 8.40 8.37 1pmoA1 ALA 170 HA -0.02 0.02 0.29 -0.75 4.34 3.88 1pmoA1 ALA 170 HB3 0.10 0.06 0.10 -0.04 1.41 1.63 1pmoA1 ARG 171 H -0.04 0.47 -0.20 -0.55 8.46 8.14 1pmoA1 ARG 171 HA 0.01 0.05 0.43 -0.75 4.34 4.07 1pmoA1 ARG 171 HB2 -0.03 -0.00 0.11 -0.04 1.90 1.93 1pmoA1 ARG 171 HB3 -0.27 0.00 0.15 -0.04 1.80 1.65 1pmoA1 ARG 171 HG2 0.07 -0.06 -0.06 -0.04 1.67 1.58 1pmoA1 ARG 171 HG3 0.08 0.03 -0.13 -0.04 1.67 1.61 1pmoA1 ARG 171 HD2 0.04 -0.02 -0.01 -0.04 3.22 3.20 1pmoA1 ARG 171 HD3 0.03 0.02 0.02 -0.04 3.22 3.26 1pmoA1 TYR 172 H -0.17 0.74 -0.01 -0.55 8.29 8.30 1pmoA1 TYR 172 HA -0.20 0.03 0.43 -0.75 4.56 4.06 1pmoA1 TYR 172 HB2 -0.21 0.03 0.05 -0.04 3.06 2.89 1pmoA1 TYR 172 HB3 -0.75 -0.05 0.04 -0.04 2.98 2.17 1pmoA1 TYR 172 HD2 -0.01 -0.01 -0.13 -0.04 7.15 6.96 1pmoA1 TYR 172 HE2 0.00 -0.05 -0.05 -0.04 6.85 6.71 1pmoA1 TRP 173 H 0.10 0.54 -0.28 -0.55 7.97 7.78 1pmoA1 TRP 173 HA 0.01 0.16 0.84 -0.75 4.62 4.87 1pmoA1 TRP 173 HB2 -0.83 0.15 0.00 -0.04 3.23 2.51 1pmoA1 TRP 173 HB3 -0.16 -0.00 0.07 -0.04 3.23 3.10 1pmoA1 TRP 173 HD1 0.29 0.03 -0.00 -0.04 7.22 7.50 1pmoA1 TRP 173 HE1 0.19 -0.01 -0.05 -0.04 10.20 10.29 1pmoA1 TRP 173 HE3 -0.13 0.20 0.05 -0.04 7.59 7.67 1pmoA1 TRP 173 HZ2 0.12 -0.01 -0.08 -0.04 7.44 7.44 1pmoA1 TRP 173 HZ3 0.27 -0.09 -0.10 -0.04 7.13 7.17 1pmoA1 TRP 173 HH2 0.13 -0.10 -0.07 -0.04 7.19 7.11 1pmoA1 ASP 174 H 0.02 0.26 -0.38 -0.55 8.40 7.75 1pmoA1 ASP 174 HA 0.02 0.03 0.33 -0.75 4.63 4.26 1pmoA1 ASP 174 HB2 0.07 0.10 -0.11 -0.04 2.71 2.73 1pmoA1 ASP 174 HB3 0.04 -0.03 0.17 -0.04 2.70 2.84 1pmoA1 VAL 175 H -0.01 0.55 0.03 -0.55 8.24 8.27 1pmoA1 VAL 175 HA 0.00 0.30 0.89 -0.75 4.13 4.57 1pmoA1 VAL 175 HB 0.03 -0.14 -0.10 -0.04 2.12 1.86 1pmoA1 VAL 175 HG13 0.05 0.00 -0.44 -0.04 0.97 0.54 1pmoA1 VAL 175 HG23 0.08 0.05 -0.28 -0.04 0.95 0.76 1pmoA1 GLU 176 H -0.02 0.74 0.25 -0.55 8.60 9.03 1pmoA1 GLU 176 HA 0.01 -0.01 0.46 -0.75 4.29 3.99 1pmoA1 GLU 176 HB2 -0.01 0.07 0.08 -0.04 2.09 2.19 1pmoA1 GLU 176 HB3 -0.03 -0.02 0.19 -0.04 1.99 2.09 1pmoA1 GLU 176 HG2 -0.01 -0.02 -0.31 -0.04 2.34 1.96 1pmoA1 GLU 176 HG3 0.00 -0.02 -0.04 -0.04 2.34 2.25 1pmoA1 LEU 177 H 0.02 0.14 0.19 -0.55 8.37 8.18 1pmoA1 LEU 177 HA 0.00 0.14 0.78 -0.75 4.35 4.52 1pmoA1 LEU 177 HB2 0.03 0.06 0.09 -0.04 1.64 1.77 1pmoA1 LEU 177 HB3 0.01 -0.04 0.18 -0.04 1.64 1.74 1pmoA1 LEU 177 HG -0.20 -0.09 -0.12 -0.04 1.64 1.19 1pmoA1 LEU 177 HD13 -0.07 0.01 -0.37 -0.04 0.93 0.46 1pmoA1 LEU 177 HD23 0.01 0.03 -0.12 -0.04 0.89 0.77 1pmoA1 ARG 178 H -0.04 0.79 0.27 -0.55 8.46 8.93 1pmoA1 ARG 178 HA -0.01 0.12 0.76 -0.75 4.34 4.46 1pmoA1 ARG 178 HB2 -0.05 0.00 0.13 -0.04 1.90 1.94 1pmoA1 ARG 178 HB3 -0.03 0.01 0.06 -0.04 1.80 1.79 1pmoA1 ARG 178 HG2 -0.02 -0.00 -0.16 -0.04 1.67 1.45 1pmoA1 ARG 178 HG3 -0.04 -0.02 -0.18 -0.04 1.67 1.39 1pmoA1 ARG 178 HD2 -0.05 0.01 -0.08 -0.04 3.22 3.06 1pmoA1 ARG 178 HD3 -0.03 0.05 0.01 -0.04 3.22 3.21 1pmoA1 GLU 179 H -0.00 0.26 -0.06 -0.55 8.60 8.24 1pmoA1 GLU 179 HA -0.03 0.19 0.71 -0.75 4.29 4.40 1pmoA1 GLU 179 HB2 -0.02 -0.06 -0.08 -0.04 2.09 1.89 1pmoA1 GLU 179 HB3 0.04 -0.01 0.05 -0.04 1.99 2.03 1pmoA1 GLU 179 HG2 0.05 -0.07 -0.45 -0.04 2.34 1.83 1pmoA1 GLU 179 HG3 0.04 0.17 -0.34 -0.04 2.34 2.17 1pmoA1 ILE 180 H -0.01 0.70 0.38 -0.55 8.25 8.77 1pmoA1 ILE 180 HA -0.00 0.09 0.44 -0.75 4.18 3.95 1pmoA1 ILE 180 HB 0.01 -0.08 0.14 -0.04 1.89 1.92 1pmoA1 ILE 180 HG12 -0.01 -0.15 -0.21 -0.04 1.49 1.08 1pmoA1 ILE 180 HG13 -0.01 0.04 -0.09 -0.04 1.21 1.11 1pmoA1 ILE 180 HG23 0.01 -0.01 -0.19 -0.04 0.93 0.70 1pmoA1 ILE 180 HD13 -0.03 0.03 -0.05 -0.04 0.88 0.78 1pmoA1 PRO 181 HA 0.01 -0.08 0.40 -0.51 4.44 4.26 1pmoA1 PRO 181 HB2 -0.00 0.03 -0.03 -0.04 2.28 2.23 1pmoA1 PRO 181 HB3 -0.00 -0.08 0.07 -0.04 2.02 1.96 1pmoA1 PRO 181 HG2 0.00 0.03 0.07 -0.04 2.03 2.08 1pmoA1 PRO 181 HG3 0.01 0.07 0.10 -0.04 2.03 2.17 1pmoA1 PRO 181 HD2 0.00 0.05 0.18 -0.04 3.68 3.87 1pmoA1 PRO 181 HD3 0.00 0.30 0.34 -0.04 3.65 4.25 1pmoA1 MET 182 H -0.01 -0.02 0.10 -0.55 8.47 7.99 1pmoA1 MET 182 HA -0.06 0.22 0.54 -0.75 4.52 4.47 1pmoA1 MET 182 HB2 -0.02 -0.08 0.05 -0.04 2.15 2.06 1pmoA1 MET 182 HB3 -0.04 -0.02 -0.09 -0.04 2.03 1.83 1pmoA1 MET 182 HG2 -0.12 -0.06 0.02 -0.04 2.63 2.42 1pmoA1 MET 182 HG3 -0.07 0.56 0.23 -0.04 2.56 3.24 1pmoA1 MET 182 HE3 0.21 0.04 0.02 -0.04 2.10 2.34 1pmoA1 ARG 183 H -0.09 0.41 0.02 -0.55 8.46 8.25 1pmoA1 ARG 183 HA -0.04 0.13 0.49 -0.75 4.34 4.17 1pmoA1 ARG 183 HB2 -0.04 0.07 -0.05 -0.04 1.90 1.85 1pmoA1 ARG 183 HB3 -0.03 0.07 -0.03 -0.04 1.80 1.77 1pmoA1 ARG 183 HG2 -0.02 -0.01 -0.07 -0.04 1.67 1.52 1pmoA1 ARG 183 HG3 -0.02 0.05 -0.55 -0.04 1.67 1.11 1pmoA1 ARG 183 HD2 -0.01 0.00 -0.06 -0.04 3.22 3.11 1pmoA1 ARG 183 HD3 -0.01 0.01 -0.02 -0.04 3.22 3.16 1pmoA1 PRO 184 HA -0.05 -0.03 0.36 -0.51 4.44 4.21 1pmoA1 PRO 184 HB2 -0.02 0.04 0.06 -0.04 2.28 2.32 1pmoA1 PRO 184 HB3 -0.03 0.03 0.08 -0.04 2.02 2.06 1pmoA1 PRO 184 HG2 -0.02 0.06 0.10 -0.04 2.03 2.13 1pmoA1 PRO 184 HG3 -0.03 -0.01 0.09 -0.04 2.03 2.04 1pmoA1 PRO 184 HD2 -0.03 0.11 0.16 -0.04 3.68 3.89 1pmoA1 PRO 184 HD3 -0.03 0.28 0.05 -0.04 3.65 3.91 1pmoA1 GLY 185 H -0.05 0.10 0.11 -0.55 8.43 8.05 1pmoA1 GLY 185 HA2 -0.02 0.01 0.41 -0.51 4.01 3.90 1pmoA1 GLY 185 HA3 -0.02 0.17 0.63 -0.51 4.01 4.28 1pmoA1 GLN 186 H -0.07 0.54 -0.65 -0.55 8.47 7.75 1pmoA1 GLN 186 HA -0.09 0.08 0.83 -0.75 4.36 4.42 1pmoA1 GLN 186 HB2 -0.01 -0.01 0.12 -0.04 2.15 2.21 1pmoA1 GLN 186 HB3 -0.01 0.03 -0.06 -0.04 2.02 1.95 1pmoA1 GLN 186 HG2 -0.02 0.06 -0.02 -0.04 2.40 2.38 1pmoA1 GLN 186 HG3 -0.04 0.02 0.17 -0.04 2.39 2.50 1pmoA1 GLN 186 HE21 0.00 -0.05 0.00 -0.04 6.97 6.88 1pmoA1 GLN 186 HE22 -0.01 0.04 -0.01 -0.04 7.69 7.67 1pmoA1 LEU 187 H -0.46 0.17 -0.02 -0.55 8.37 7.51 1pmoA1 LEU 187 HA -0.24 -0.10 0.59 -0.75 4.35 3.85 1pmoA1 LEU 187 HB2 -1.32 0.02 -0.01 -0.04 1.64 0.29 1pmoA1 LEU 187 HB3 -0.40 -0.04 0.08 -0.04 1.64 1.23 1pmoA1 LEU 187 HG -0.27 -0.01 -0.10 -0.04 1.64 1.22 1pmoA1 LEU 187 HD13 -0.16 0.01 -0.08 -0.04 0.93 0.67 1pmoA1 LEU 187 HD23 -0.13 -0.00 -0.25 -0.04 0.89 0.47 1pmoA1 PHE 188 H -0.26 0.07 -0.32 -0.55 8.34 7.28 1pmoA1 PHE 188 HA 0.03 0.21 0.98 -0.75 4.62 5.09 1pmoA1 PHE 188 HB2 0.03 0.05 -0.10 -0.04 3.15 3.09 1pmoA1 PHE 188 HB3 0.01 -0.07 0.08 -0.04 3.06 3.04 1pmoA1 PHE 188 HD2 0.04 0.06 -0.09 -0.04 7.28 7.25 1pmoA1 PHE 188 HE2 0.04 0.02 -0.05 -0.04 7.38 7.35 1pmoA1 PHE 188 HZ 0.02 0.06 -0.06 -0.04 7.32 7.30 1pmoA1 MET 189 H 0.18 0.05 0.12 -0.55 8.47 8.27 1pmoA1 MET 189 HA 0.05 0.13 0.53 -0.75 4.52 4.48 1pmoA1 MET 189 HB2 0.03 0.02 -0.03 -0.04 2.15 2.13 1pmoA1 MET 189 HB3 0.03 -0.10 0.12 -0.04 2.03 2.05 1pmoA1 MET 189 HG2 0.01 -0.01 -0.39 -0.04 2.63 2.19 1pmoA1 MET 189 HG3 -0.00 0.06 -0.16 -0.04 2.56 2.42 1pmoA1 MET 189 HE3 -0.06 -0.03 -0.18 -0.04 2.10 1.79 1pmoA1 ASP 190 H 0.05 0.18 0.20 -0.55 8.40 8.27 1pmoA1 ASP 190 HA 0.08 0.20 0.66 -0.75 4.63 4.81 1pmoA1 ASP 190 HB2 0.05 -0.01 0.10 -0.04 2.71 2.81 1pmoA1 ASP 190 HB3 0.07 0.09 0.04 -0.04 2.70 2.86 1pmoA1 PRO 191 HA 0.00 0.10 0.36 -0.51 4.44 4.39 1pmoA1 PRO 191 HB2 0.02 0.01 0.07 -0.04 2.28 2.34 1pmoA1 PRO 191 HB3 0.02 0.10 0.05 -0.04 2.02 2.15 1pmoA1 PRO 191 HG2 0.04 0.07 0.02 -0.04 2.03 2.12 1pmoA1 PRO 191 HG3 0.05 0.03 -0.16 -0.04 2.03 1.91 1pmoA1 PRO 191 HD2 0.05 0.09 0.18 -0.04 3.68 3.96 1pmoA1 PRO 191 HD3 0.07 0.16 0.21 -0.04 3.65 4.05 1pmoA1 LYS 192 H 0.02 0.11 -0.13 -0.55 8.42 7.87 1pmoA1 LYS 192 HA 0.00 0.13 0.39 -0.75 4.32 4.09 1pmoA1 LYS 192 HB2 0.02 0.01 0.10 -0.04 1.87 1.96 1pmoA1 LYS 192 HB3 0.01 -0.05 0.08 -0.04 1.79 1.79 1pmoA1 LYS 192 HG2 0.01 0.03 -0.17 -0.04 1.46 1.28 1pmoA1 LYS 192 HG3 0.01 0.03 0.01 -0.04 1.46 1.48 1pmoA1 LYS 192 HD2 0.02 -0.01 -0.00 -0.04 1.69 1.66 1pmoA1 LYS 192 HD3 0.01 -0.00 -0.03 -0.04 1.68 1.62 1pmoA1 LYS 192 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 1pmoA1 LYS 192 HE3 0.01 0.02 -0.04 -0.04 2.99 2.94 1pmoA1 ARG 193 H 0.01 0.06 -0.12 -0.55 8.46 7.85 1pmoA1 ARG 193 HA -0.01 0.09 0.38 -0.75 4.34 4.04 1pmoA1 ARG 193 HB2 0.00 -0.05 0.07 -0.04 1.90 1.88 1pmoA1 ARG 193 HB3 -0.01 0.06 0.01 -0.04 1.80 1.82 1pmoA1 ARG 193 HG2 -0.00 0.06 0.02 -0.04 1.67 1.70 1pmoA1 ARG 193 HG3 0.00 -0.10 0.02 -0.04 1.67 1.56 1pmoA1 ARG 193 HD2 0.00 -0.00 0.02 -0.04 3.22 3.20 1pmoA1 ARG 193 HD3 0.01 -0.06 0.05 -0.04 3.22 3.18 1pmoA1 MET 194 H -0.02 0.39 -0.39 -0.55 8.47 7.90 1pmoA1 MET 194 HA -0.06 0.03 0.34 -0.75 4.52 4.08 1pmoA1 MET 194 HB2 -0.03 -0.05 -0.10 -0.04 2.15 1.93 1pmoA1 MET 194 HB3 -0.05 0.09 0.07 -0.04 2.03 2.10 1pmoA1 MET 194 HG2 -0.12 0.04 -0.37 -0.04 2.63 2.14 1pmoA1 MET 194 HG3 -0.08 -0.06 -0.13 -0.04 2.56 2.25 1pmoA1 MET 194 HE3 -0.08 0.07 -0.05 -0.04 2.10 2.00 1pmoA1 ILE 195 H -0.07 0.54 -0.06 -0.55 8.25 8.11 1pmoA1 ILE 195 HA -0.32 0.02 0.37 -0.75 4.18 3.49 1pmoA1 ILE 195 HB -0.06 0.11 0.17 -0.04 1.89 2.07 1pmoA1 ILE 195 HG12 0.04 -0.02 -0.01 -0.04 1.49 1.46 1pmoA1 ILE 195 HG13 -0.37 0.02 0.03 -0.04 1.21 0.85 1pmoA1 ILE 195 HG23 -0.00 0.02 -0.11 -0.04 0.93 0.80 1pmoA1 ILE 195 HD13 -0.23 -0.02 -0.10 -0.04 0.88 0.49 1pmoA1 GLU 196 H -0.05 0.40 -0.21 -0.55 8.60 8.20 1pmoA1 GLU 196 HA -0.01 0.03 0.36 -0.75 4.29 3.92 1pmoA1 GLU 196 HB2 -0.02 0.06 0.05 -0.04 2.09 2.15 1pmoA1 GLU 196 HB3 -0.00 -0.05 0.07 -0.04 1.99 1.97 1pmoA1 GLU 196 HG2 0.01 -0.04 0.01 -0.04 2.34 2.27 1pmoA1 GLU 196 HG3 -0.01 0.46 0.07 -0.04 2.34 2.82 1pmoA1 ALA 197 H -0.08 0.34 -0.56 -0.55 8.40 7.56 1pmoA1 ALA 197 HA -0.03 0.11 0.70 -0.75 4.34 4.36 1pmoA1 ALA 197 HB3 -0.05 -0.02 0.05 -0.04 1.41 1.35 1pmoA1 CYS 198 H -0.17 0.35 -0.17 -0.55 8.50 7.97 1pmoA1 CYS 198 HA -0.11 0.02 0.66 -0.75 4.58 4.40 1pmoA1 CYS 198 HB2 -0.63 0.09 0.12 -0.04 2.97 2.52 1pmoA1 CYS 198 HB3 -0.40 -0.00 -0.05 -0.04 2.97 2.48 1pmoA1 ASP 199 H 0.01 0.18 0.21 -0.55 8.40 8.25 1pmoA1 ASP 199 HA 0.23 0.18 0.46 -0.75 4.63 4.75 1pmoA1 ASP 199 HB2 0.10 -0.11 0.19 -0.04 2.71 2.85 1pmoA1 ASP 199 HB3 0.07 0.23 -0.13 -0.04 2.70 2.84 1pmoA1 GLU 200 H 0.13 0.18 0.13 -0.55 8.60 8.50 1pmoA1 GLU 200 HA 0.20 0.13 0.39 -0.75 4.29 4.26 1pmoA1 GLU 200 HB2 0.17 0.04 -0.04 -0.04 2.09 2.21 1pmoA1 GLU 200 HB3 0.14 0.06 0.11 -0.04 1.99 2.27 1pmoA1 GLU 200 HG2 0.08 0.06 0.04 -0.04 2.34 2.47 1pmoA1 GLU 200 HG3 0.10 -0.02 0.08 -0.04 2.34 2.46 1pmoA1 ASN 201 H 0.11 -0.00 -0.34 -0.55 8.53 7.75 1pmoA1 ASN 201 HA 0.41 0.28 0.80 -0.75 4.76 5.49 1pmoA1 ASN 201 HB2 0.02 -0.07 0.05 -0.04 2.88 2.84 1pmoA1 ASN 201 HB3 -0.05 0.25 0.21 -0.04 2.79 3.16 1pmoA1 ASN 201 HD21 0.12 -0.03 -0.02 -0.04 7.03 7.05 1pmoA1 ASN 201 HD22 0.08 -0.01 -0.00 -0.04 7.74 7.77 1pmoA1 THR 202 H 0.01 0.31 -0.33 -0.55 8.28 7.72 1pmoA1 THR 202 HA -0.20 0.11 0.48 -0.75 4.39 4.03 1pmoA1 THR 202 HB -0.01 0.17 0.18 -0.04 4.32 4.61 1pmoA1 THR 202 HG23 -0.09 -0.04 -0.12 -0.04 1.22 0.93 1pmoA1 ILE 203 H -0.37 0.64 0.46 -0.55 8.25 8.43 1pmoA1 ILE 203 HA -0.33 0.12 0.47 -0.75 4.18 3.70 1pmoA1 ILE 203 HB 0.06 0.01 -0.07 -0.04 1.89 1.84 1pmoA1 ILE 203 HG12 -0.10 0.15 0.03 -0.04 1.49 1.52 1pmoA1 ILE 203 HG13 -0.02 -0.02 -0.41 -0.04 1.21 0.72 1pmoA1 ILE 203 HG23 -0.77 0.01 0.08 -0.04 0.93 0.21 1pmoA1 ILE 203 HD13 0.18 -0.03 -0.14 -0.04 0.88 0.85 1pmoA1 GLY 204 H -0.10 0.10 -0.12 -0.55 8.43 7.77 1pmoA1 GLY 204 HA2 -0.01 0.11 0.31 -0.51 4.01 3.91 1pmoA1 GLY 204 HA3 -0.01 0.09 0.50 -0.51 4.01 4.08 1pmoA1 VAL 205 H -0.06 0.63 0.37 -0.55 8.24 8.64 1pmoA1 VAL 205 HA -0.13 0.29 1.06 -0.75 4.13 4.59 1pmoA1 VAL 205 HB -0.08 0.02 0.04 -0.04 2.12 2.05 1pmoA1 VAL 205 HG13 -0.10 -0.02 -0.23 -0.04 0.97 0.58 1pmoA1 VAL 205 HG23 -0.10 -0.00 -0.15 -0.04 0.95 0.66 1pmoA1 VAL 206 H -0.23 0.61 0.28 -0.55 8.24 8.34 1pmoA1 VAL 206 HA -0.22 0.45 1.26 -0.75 4.13 4.87 1pmoA1 VAL 206 HB -0.71 -0.06 0.14 -0.04 2.12 1.44 1pmoA1 VAL 206 HG13 -0.83 -0.02 -0.12 -0.04 0.97 -0.04 1pmoA1 VAL 206 HG23 -0.76 0.01 -0.22 -0.04 0.95 -0.06 1pmoA1 PRO 207 HA -0.08 -0.00 0.55 -0.51 4.44 4.39 1pmoA1 PRO 207 HB2 -0.07 0.00 -0.05 -0.04 2.28 2.13 1pmoA1 PRO 207 HB3 -0.04 0.04 -0.09 -0.04 2.02 1.88 1pmoA1 PRO 207 HG2 -0.06 0.06 -0.04 -0.04 2.03 1.95 1pmoA1 PRO 207 HG3 -0.06 0.04 -0.13 -0.04 2.03 1.84 1pmoA1 PRO 207 HD2 -0.12 0.16 0.16 -0.04 3.68 3.84 1pmoA1 PRO 207 HD3 -0.11 0.29 -0.25 -0.04 3.65 3.54 1pmoA1 THR 208 H -0.06 0.13 0.14 -0.55 8.28 7.95 1pmoA1 THR 208 HA -0.03 0.23 1.00 -0.75 4.39 4.84 1pmoA1 THR 208 HB -0.03 -0.03 0.13 -0.04 4.32 4.34 1pmoA1 THR 208 HG23 -0.02 -0.05 -0.27 -0.04 1.22 0.84 1pmoA1 PHE 209 H 0.01 0.44 0.01 -0.55 8.34 8.25 1pmoA1 PHE 209 HA -0.28 0.04 0.60 -0.75 4.62 4.23 1pmoA1 PHE 209 HB2 -0.39 0.07 0.00 -0.04 3.15 2.79 1pmoA1 PHE 209 HB3 -0.53 -0.14 0.18 -0.04 3.06 2.54 1pmoA1 PHE 209 HD2 -0.96 0.00 -0.07 -0.04 7.28 6.21 1pmoA1 PHE 209 HE2 -1.21 0.04 -0.10 -0.04 7.38 6.06 1pmoA1 PHE 209 HZ -1.15 0.08 -0.08 -0.04 7.32 6.13 1pmoA1 GLY 210 H -0.14 0.46 0.02 -0.55 8.43 8.22 1pmoA1 GLY 210 HA2 -0.22 0.18 0.06 -0.51 4.01 3.53 1pmoA1 GLY 210 HA3 -0.11 -0.03 0.74 -0.51 4.01 4.10 1pmoA1 VAL 211 H -0.18 0.83 0.16 -0.55 8.24 8.50 1pmoA1 VAL 211 HA -0.06 0.02 0.47 -0.75 4.13 3.80 1pmoA1 VAL 211 HB -0.01 -0.12 0.16 -0.04 2.12 2.11 1pmoA1 VAL 211 HG13 0.22 0.01 -0.03 -0.04 0.97 1.13 1pmoA1 VAL 211 HG23 -0.06 0.05 0.07 -0.04 0.95 0.97 1pmoA1 THR 212 H -0.22 0.14 0.20 -0.55 8.28 7.84 1pmoA1 THR 212 HA -0.15 0.08 0.29 -0.75 4.39 3.86 1pmoA1 THR 212 HB -1.05 -0.04 0.09 -0.04 4.32 3.29 1pmoA1 THR 212 HG23 -0.35 0.03 -0.08 -0.04 1.22 0.79 1pmoA1 TYR 213 H -0.42 0.03 -0.17 -0.55 8.29 7.17 1pmoA1 TYR 213 HA 0.16 0.22 0.34 -0.75 4.56 4.53 1pmoA1 TYR 213 HB2 0.17 -0.04 -0.05 -0.04 3.06 3.09 1pmoA1 TYR 213 HB3 0.26 0.06 -0.02 -0.04 2.98 3.24 1pmoA1 TYR 213 HD2 -0.06 0.06 -0.05 -0.04 7.15 7.05 1pmoA1 TYR 213 HE2 0.00 0.04 -0.19 -0.04 6.85 6.66 1pmoA1 THR 214 H 0.19 -0.04 -0.33 -0.55 8.28 7.54 1pmoA1 THR 214 HA 0.16 0.31 0.94 -0.75 4.39 5.05 1pmoA1 THR 214 HB 0.20 0.04 -0.08 -0.04 4.32 4.44 1pmoA1 THR 214 HG23 0.26 0.00 -0.29 -0.04 1.22 1.16 1pmoA1 GLY 215 H 0.06 0.44 0.06 -0.55 8.43 8.44 1pmoA1 GLY 215 HA2 0.01 0.04 0.19 -0.51 4.01 3.73 1pmoA1 GLY 215 HA3 -0.02 0.20 0.62 -0.51 4.01 4.30 1pmoA1 ASN 216 H -0.09 -0.00 -0.23 -0.55 8.53 7.67 1pmoA1 ASN 216 HA -0.35 0.21 0.55 -0.75 4.76 4.42 1pmoA1 ASN 216 HB2 -0.61 -0.14 0.03 -0.04 2.88 2.11 1pmoA1 ASN 216 HB3 -0.59 0.16 0.07 -0.04 2.79 2.38 1pmoA1 ASN 216 HD21 0.05 0.19 0.17 -0.04 7.03 7.41 1pmoA1 ASN 216 HD22 -0.10 0.07 0.04 -0.04 7.74 7.70 1pmoA1 TYR 217 H -0.50 0.74 0.41 -0.55 8.29 8.39 1pmoA1 TYR 217 HA -0.59 -0.09 0.77 -0.75 4.56 3.89 1pmoA1 TYR 217 HB2 -1.03 0.12 -0.01 -0.04 3.06 2.11 1pmoA1 TYR 217 HB3 -0.87 0.01 -0.20 -0.04 2.98 1.88 1pmoA1 TYR 217 HD2 -0.64 -0.03 -0.44 -0.04 7.15 6.00 1pmoA1 TYR 217 HE2 -0.54 0.10 -0.12 -0.04 6.85 6.25 1pmoA1 GLU 218 H -0.21 0.28 0.22 -0.55 8.60 8.35 1pmoA1 GLU 218 HA -0.23 0.13 0.74 -0.75 4.29 4.17 1pmoA1 GLU 218 HB2 -0.08 -0.05 0.09 -0.04 2.09 2.00 1pmoA1 GLU 218 HB3 -0.04 0.08 0.01 -0.04 1.99 2.00 1pmoA1 GLU 218 HG2 -0.10 0.04 0.06 -0.04 2.34 2.30 1pmoA1 GLU 218 HG3 -0.16 0.08 0.09 -0.04 2.34 2.31 1pmoA1 PHE 219 H 0.01 0.19 0.02 -0.55 8.34 8.01 1pmoA1 PHE 219 HA 0.10 0.17 0.59 -0.75 4.62 4.73 1pmoA1 PHE 219 HB2 0.05 -0.02 0.17 -0.04 3.15 3.30 1pmoA1 PHE 219 HB3 0.05 -0.02 0.04 -0.04 3.06 3.09 1pmoA1 PHE 219 HD2 0.08 -0.03 0.01 -0.04 7.28 7.30 1pmoA1 PHE 219 HE2 0.09 0.03 0.03 -0.04 7.38 7.48 1pmoA1 PHE 219 HZ 0.09 0.18 0.18 -0.04 7.32 7.73 1pmoA1 PRO 220 HA 0.04 0.03 0.39 -0.51 4.44 4.39 1pmoA1 PRO 220 HB2 -0.02 0.09 0.12 -0.04 2.28 2.44 1pmoA1 PRO 220 HB3 -0.03 0.05 0.07 -0.04 2.02 2.07 1pmoA1 PRO 220 HG2 -0.10 0.12 0.15 -0.04 2.03 2.15 1pmoA1 PRO 220 HG3 -0.05 -0.01 0.04 -0.04 2.03 1.96 1pmoA1 PRO 220 HD2 0.10 0.11 0.21 -0.04 3.68 4.06 1pmoA1 PRO 220 HD3 0.07 0.36 0.42 -0.04 3.65 4.46 1pmoA1 GLN 221 H 0.09 0.19 -0.09 -0.55 8.47 8.12 1pmoA1 GLN 221 HA -0.00 0.06 0.38 -0.75 4.36 4.05 1pmoA1 GLN 221 HB2 -0.01 0.22 0.18 -0.04 2.15 2.49 1pmoA1 GLN 221 HB3 0.03 -0.02 0.13 -0.04 2.02 2.11 1pmoA1 GLN 221 HG2 -0.03 0.00 -0.03 -0.04 2.40 2.30 1pmoA1 GLN 221 HG3 -0.00 -0.07 -0.29 -0.04 2.39 1.98 1pmoA1 GLN 221 HE21 -0.12 0.05 -0.02 -0.04 6.97 6.84 1pmoA1 GLN 221 HE22 -0.07 -0.09 0.00 -0.04 7.69 7.50 1pmoA1 PRO 222 HA 0.04 0.07 0.47 -0.51 4.44 4.51 1pmoA1 PRO 222 HB2 0.08 0.06 0.05 -0.04 2.28 2.43 1pmoA1 PRO 222 HB3 0.05 0.02 0.10 -0.04 2.02 2.15 1pmoA1 PRO 222 HG2 0.06 0.05 0.07 -0.04 2.03 2.17 1pmoA1 PRO 222 HG3 0.01 0.05 0.06 -0.04 2.03 2.11 1pmoA1 PRO 222 HD2 0.15 0.34 -0.10 -0.04 3.68 4.03 1pmoA1 PRO 222 HD3 0.06 0.07 0.08 -0.04 3.65 3.82 1pmoA1 LEU 223 H 0.08 0.30 -0.36 -0.55 8.37 7.85 1pmoA1 LEU 223 HA 0.03 -0.01 0.42 -0.75 4.35 4.03 1pmoA1 LEU 223 HB2 0.04 0.16 0.04 -0.04 1.64 1.83 1pmoA1 LEU 223 HB3 -0.00 -0.01 -0.06 -0.04 1.64 1.52 1pmoA1 LEU 223 HG 0.06 0.16 -0.01 -0.04 1.64 1.81 1pmoA1 LEU 223 HD13 0.00 -0.01 -0.17 -0.04 0.93 0.71 1pmoA1 LEU 223 HD23 0.03 0.01 -0.23 -0.04 0.89 0.66 1pmoA1 HIS 224 H 0.14 0.56 -0.12 -0.55 8.41 8.44 1pmoA1 HIS 224 HA -0.00 0.03 0.39 -0.75 4.63 4.29 1pmoA1 HIS 224 HB2 -0.02 0.11 0.07 -0.04 3.26 3.38 1pmoA1 HIS 224 HB3 -0.01 0.12 0.16 -0.04 3.20 3.43 1pmoA1 HIS 224 HD2 -0.04 0.04 -0.10 -0.04 6.97 6.83 1pmoA1 HIS 224 HE1 -0.00 0.06 -0.01 -0.04 7.75 7.75 1pmoA1 ASP 225 H 0.12 0.51 -0.10 -0.55 8.40 8.38 1pmoA1 ASP 225 HA 0.11 0.04 0.43 -0.75 4.63 4.45 1pmoA1 ASP 225 HB2 0.05 0.12 0.17 -0.04 2.71 3.01 1pmoA1 ASP 225 HB3 0.05 -0.04 0.03 -0.04 2.70 2.70 1pmoA1 ALA 226 H 0.04 0.44 -0.18 -0.55 8.40 8.15 1pmoA1 ALA 226 HA 0.04 0.00 0.42 -0.75 4.34 4.05 1pmoA1 ALA 226 HB3 0.01 0.03 0.11 -0.04 1.41 1.52 1pmoA1 LEU 227 H -0.01 0.47 -0.27 -0.55 8.37 8.01 1pmoA1 LEU 227 HA 0.05 0.03 0.49 -0.75 4.35 4.17 1pmoA1 LEU 227 HB2 -0.14 0.11 0.15 -0.04 1.64 1.72 1pmoA1 LEU 227 HB3 -0.05 0.03 0.07 -0.04 1.64 1.64 1pmoA1 LEU 227 HG -0.07 0.15 -0.01 -0.04 1.64 1.68 1pmoA1 LEU 227 HD13 -0.09 0.03 -0.13 -0.04 0.93 0.70 1pmoA1 LEU 227 HD23 -0.10 -0.03 -0.07 -0.04 0.89 0.65 1pmoA1 ASP 228 H 0.00 0.43 -0.19 -0.55 8.40 8.09 1pmoA1 ASP 228 HA 0.01 0.06 0.51 -0.75 4.63 4.46 1pmoA1 ASP 228 HB2 0.05 0.14 0.22 -0.04 2.71 3.08 1pmoA1 ASP 228 HB3 0.04 -0.05 0.02 -0.04 2.70 2.66 1pmoA1 LYS 229 H 0.06 0.49 -0.08 -0.55 8.42 8.34 1pmoA1 LYS 229 HA 0.04 0.03 0.44 -0.75 4.32 4.07 1pmoA1 LYS 229 HB2 0.05 -0.01 0.10 -0.04 1.87 1.97 1pmoA1 LYS 229 HB3 0.08 0.12 0.14 -0.04 1.79 2.08 1pmoA1 LYS 229 HG2 0.06 -0.00 -0.13 -0.04 1.46 1.35 1pmoA1 LYS 229 HG3 0.03 -0.03 0.05 -0.04 1.46 1.47 1pmoA1 LYS 229 HD2 0.04 -0.03 -0.01 -0.04 1.69 1.65 1pmoA1 LYS 229 HD3 0.06 0.01 -0.03 -0.04 1.68 1.69 1pmoA1 LYS 229 HE2 0.04 -0.03 -0.02 -0.04 2.99 2.94 1pmoA1 LYS 229 HE3 0.04 0.02 -0.03 -0.04 2.99 2.98 1pmoA1 PHE 230 H 0.19 0.40 -0.31 -0.55 8.34 8.08 1pmoA1 PHE 230 HA 0.00 -0.00 0.39 -0.75 4.62 4.26 1pmoA1 PHE 230 HB2 -0.00 0.08 0.15 -0.04 3.15 3.34 1pmoA1 PHE 230 HB3 -0.01 0.15 0.17 -0.04 3.06 3.33 1pmoA1 PHE 230 HD2 0.01 0.04 -0.05 -0.04 7.28 7.24 1pmoA1 PHE 230 HE2 0.02 -0.00 -0.13 -0.04 7.38 7.23 1pmoA1 PHE 230 HZ 0.02 0.04 -0.17 -0.04 7.32 7.17 1pmoA1 GLN 231 H 0.11 0.53 -0.12 -0.55 8.47 8.44 1pmoA1 GLN 231 HA -0.08 0.06 0.30 -0.75 4.36 3.88 1pmoA1 GLN 231 HB2 0.05 0.07 0.12 -0.04 2.15 2.35 1pmoA1 GLN 231 HB3 0.02 0.05 0.06 -0.04 2.02 2.11 1pmoA1 GLN 231 HG2 -0.01 -0.05 -0.21 -0.04 2.40 2.09 1pmoA1 GLN 231 HG3 0.01 0.03 -0.51 -0.04 2.39 1.88 1pmoA1 GLN 231 HE21 0.02 -0.03 -0.05 -0.04 6.97 6.86 1pmoA1 GLN 231 HE22 0.01 -0.00 -0.08 -0.04 7.69 7.57 1pmoA1 ALA 232 H -0.00 0.40 -0.36 -0.55 8.40 7.89 1pmoA1 ALA 232 HA -0.02 0.02 0.43 -0.75 4.34 4.01 1pmoA1 ALA 232 HB3 0.00 0.01 0.11 -0.04 1.41 1.49 1pmoA1 ASP 233 H -0.07 0.52 -0.10 -0.55 8.40 8.20 1pmoA1 ASP 233 HA -0.05 0.06 0.58 -0.75 4.63 4.46 1pmoA1 ASP 233 HB2 -0.11 0.06 0.10 -0.04 2.71 2.72 1pmoA1 ASP 233 HB3 -0.06 -0.07 0.06 -0.04 2.70 2.59 1pmoA1 THR 234 H -0.27 0.41 -0.06 -0.55 8.28 7.81 1pmoA1 THR 234 HA -0.15 0.25 1.12 -0.75 4.39 4.85 1pmoA1 THR 234 HB -0.26 -0.04 0.10 -0.04 4.32 4.09 1pmoA1 THR 234 HG23 -0.52 0.03 -0.13 -0.04 1.22 0.57 1pmoA1 GLY 235 H -0.14 0.50 0.08 -0.55 8.43 8.32 1pmoA1 GLY 235 HA2 -0.05 0.09 0.37 -0.51 4.01 3.91 1pmoA1 GLY 235 HA3 -0.05 0.08 0.60 -0.51 4.01 4.13 1pmoA1 ILE 236 H -0.19 0.02 -0.53 -0.55 8.25 7.00 1pmoA1 ILE 236 HA 0.05 0.09 0.48 -0.75 4.18 4.04 1pmoA1 ILE 236 HB 0.03 -0.04 -0.07 -0.04 1.89 1.76 1pmoA1 ILE 236 HG12 0.05 0.03 -0.09 -0.04 1.49 1.44 1pmoA1 ILE 236 HG13 -0.09 0.08 -0.18 -0.04 1.21 0.98 1pmoA1 ILE 236 HG23 0.24 0.01 -0.31 -0.04 0.93 0.83 1pmoA1 ILE 236 HD13 0.04 -0.03 -0.13 -0.04 0.88 0.72 1pmoA1 ASP 237 H 0.08 0.21 0.15 -0.55 8.40 8.30 1pmoA1 ASP 237 HA 0.08 0.09 0.77 -0.75 4.63 4.82 1pmoA1 ASP 237 HB2 0.04 0.07 0.02 -0.04 2.71 2.80 1pmoA1 ASP 237 HB3 0.07 0.00 0.18 -0.04 2.70 2.91 1pmoA1 ILE 238 H 0.10 0.20 0.10 -0.55 8.25 8.10 1pmoA1 ILE 238 HA 0.10 0.25 0.94 -0.75 4.18 4.71 1pmoA1 ILE 238 HB 0.04 -0.06 0.04 -0.04 1.89 1.87 1pmoA1 ILE 238 HG12 0.12 0.21 -0.19 -0.04 1.49 1.59 1pmoA1 ILE 238 HG13 0.19 -0.07 -0.42 -0.04 1.21 0.88 1pmoA1 ILE 238 HG23 -0.01 0.01 -0.20 -0.04 0.93 0.69 1pmoA1 ILE 238 HD13 -0.00 -0.01 -0.09 -0.04 0.88 0.74 1pmoA1 ASP 239 H 0.07 0.22 0.15 -0.55 8.40 8.30 1pmoA1 ASP 239 HA 0.01 0.16 0.91 -0.75 4.63 4.95 1pmoA1 ASP 239 HB2 0.10 0.03 0.15 -0.04 2.71 2.96 1pmoA1 ASP 239 HB3 0.09 0.06 0.30 -0.04 2.70 3.11 1pmoA1 MET 240 H 0.04 0.65 0.35 -0.55 8.47 8.96 1pmoA1 MET 240 HA -0.02 0.25 1.18 -0.75 4.52 5.18 1pmoA1 MET 240 HB2 -0.02 -0.07 -0.10 -0.04 2.15 1.92 1pmoA1 MET 240 HB3 -0.06 0.03 0.01 -0.04 2.03 1.97 1pmoA1 MET 240 HG2 -0.05 0.04 -0.22 -0.04 2.63 2.36 1pmoA1 MET 240 HG3 -0.04 -0.01 -0.31 -0.04 2.56 2.16 1pmoA1 MET 240 HE3 -0.02 -0.02 -0.15 -0.04 2.10 1.87 1pmoA1 HIS 241 H -0.02 0.63 0.37 -0.55 8.41 8.84 1pmoA1 HIS 241 HA -0.05 0.25 0.97 -0.75 4.63 5.04 1pmoA1 HIS 241 HB2 0.01 0.08 -0.04 -0.04 3.26 3.26 1pmoA1 HIS 241 HB3 -0.12 -0.03 0.03 -0.04 3.20 3.03 1pmoA1 HIS 241 HD2 0.13 -0.11 -0.47 -0.04 6.97 6.48 1pmoA1 HIS 241 HE1 -0.14 0.00 -0.30 -0.04 7.75 7.27 1pmoA1 ILE 242 H -0.58 0.56 0.34 -0.55 8.25 8.02 1pmoA1 ILE 242 HA -0.19 0.24 0.92 -0.75 4.18 4.39 1pmoA1 ILE 242 HB -0.37 -0.08 0.23 -0.04 1.89 1.63 1pmoA1 ILE 242 HG12 -0.33 0.04 0.04 -0.04 1.49 1.20 1pmoA1 ILE 242 HG13 -0.26 0.23 0.09 -0.04 1.21 1.24 1pmoA1 ILE 242 HG23 -0.12 -0.03 -0.17 -0.04 0.93 0.58 1pmoA1 ILE 242 HD13 -0.13 -0.01 -0.10 -0.04 0.88 0.59 1pmoA1 ASP 243 H -0.06 0.68 0.26 -0.55 8.40 8.73 1pmoA1 ASP 243 HA 0.17 0.08 0.71 -0.75 4.63 4.84 1pmoA1 ASP 243 HB2 0.35 0.11 0.05 -0.04 2.71 3.18 1pmoA1 ASP 243 HB3 0.09 -0.01 0.27 -0.04 2.70 3.01 1pmoA1 ALA 244 H -0.11 0.69 0.14 -0.55 8.40 8.57 1pmoA1 ALA 244 HA -0.07 0.18 0.92 -0.75 4.34 4.62 1pmoA1 ALA 244 HB3 -0.38 0.03 0.08 -0.04 1.41 1.10 1pmoA1 ALA 245 H 0.03 0.16 -0.44 -0.55 8.40 7.61 1pmoA1 ALA 245 HA 0.12 -0.14 0.37 -0.75 4.34 3.93 1pmoA1 ALA 245 HB3 0.01 0.02 0.03 -0.04 1.41 1.42 1pmoA1 SER 246 H 0.04 0.12 -0.21 -0.55 8.46 7.87 1pmoA1 SER 246 HA 0.39 0.11 1.00 -0.75 4.49 5.24 1pmoA1 SER 246 HB2 0.34 0.07 0.01 -0.04 3.95 4.33 1pmoA1 SER 246 HB3 0.26 -0.03 -0.02 -0.04 3.93 4.10 1pmoA1 GLY 247 H -0.04 0.22 0.12 -0.55 8.43 8.18 1pmoA1 GLY 247 HA2 -0.07 0.03 0.37 -0.51 4.01 3.83 1pmoA1 GLY 247 HA3 -0.34 0.24 0.37 -0.51 4.01 3.78 1pmoA1 GLY 248 H -0.05 0.47 -0.23 -0.55 8.43 8.07 1pmoA1 GLY 248 HA2 -0.26 0.04 0.31 -0.51 4.01 3.59 1pmoA1 GLY 248 HA3 -0.04 0.06 0.21 -0.51 4.01 3.73 1pmoA1 PHE 249 H 0.33 0.29 -0.53 -0.55 8.34 7.88 1pmoA1 PHE 249 HA 0.36 0.23 0.82 -0.75 4.62 5.27 1pmoA1 PHE 249 HB2 0.44 -0.08 -0.21 -0.04 3.15 3.26 1pmoA1 PHE 249 HB3 0.53 0.15 -0.02 -0.04 3.06 3.68 1pmoA1 PHE 249 HD2 0.31 0.04 -0.11 -0.04 7.28 7.48 1pmoA1 PHE 249 HE2 0.22 -0.07 -0.33 -0.04 7.38 7.16 1pmoA1 PHE 249 HZ -0.04 -0.04 -0.20 -0.04 7.32 7.01 1pmoA1 LEU 250 H 0.19 0.46 -0.18 -0.55 8.37 8.30 1pmoA1 LEU 250 HA 0.42 0.21 0.95 -0.75 4.35 5.17 1pmoA1 LEU 250 HB2 0.08 -0.04 0.19 -0.04 1.64 1.82 1pmoA1 LEU 250 HB3 0.22 0.04 0.01 -0.04 1.64 1.87 1pmoA1 LEU 250 HG 0.01 0.01 -0.27 -0.04 1.64 1.34 1pmoA1 LEU 250 HD13 -0.69 -0.03 -0.16 -0.04 0.93 0.01 1pmoA1 LEU 250 HD23 -0.26 0.02 0.06 -0.04 0.89 0.67 1pmoA1 ALA 251 H 0.06 0.31 0.18 -0.55 8.40 8.40 1pmoA1 ALA 251 HA 0.14 -0.01 0.32 -0.75 4.34 4.03 1pmoA1 ALA 251 HB3 0.02 0.06 0.05 -0.04 1.41 1.49 1pmoA1 PRO 252 HA 0.06 0.10 0.34 -0.51 4.44 4.43 1pmoA1 PRO 252 HB2 -0.84 -0.02 -0.12 -0.04 2.28 1.26 1pmoA1 PRO 252 HB3 -0.19 0.16 0.08 -0.04 2.02 2.03 1pmoA1 PRO 252 HG2 0.28 0.25 -0.02 -0.04 2.03 2.49 1pmoA1 PRO 252 HG3 0.50 0.01 -0.02 -0.04 2.03 2.49 1pmoA1 PRO 252 HD2 0.05 -0.03 -0.44 -0.04 3.68 3.22 1pmoA1 PRO 252 HD3 0.19 0.06 0.00 -0.04 3.65 3.87 1pmoA1 PHE 253 H 0.02 0.34 -0.59 -0.55 8.34 7.55 1pmoA1 PHE 253 HA 0.11 0.18 0.88 -0.75 4.62 5.03 1pmoA1 PHE 253 HB2 0.20 0.09 -0.03 -0.04 3.15 3.37 1pmoA1 PHE 253 HB3 0.16 -0.08 -0.08 -0.04 3.06 3.02 1pmoA1 PHE 253 HD2 0.19 0.09 -0.12 -0.04 7.28 7.40 1pmoA1 PHE 253 HE2 0.05 -0.01 -0.08 -0.04 7.38 7.30 1pmoA1 PHE 253 HZ -0.44 -0.02 -0.08 -0.04 7.32 6.74 1pmoA1 VAL 254 H 0.25 0.43 0.11 -0.55 8.24 8.48 1pmoA1 VAL 254 HA 0.12 0.22 0.98 -0.75 4.13 4.70 1pmoA1 VAL 254 HB -0.06 -0.05 0.12 -0.04 2.12 2.09 1pmoA1 VAL 254 HG13 0.23 -0.00 -0.05 -0.04 0.97 1.10 1pmoA1 VAL 254 HG23 0.05 0.06 -0.15 -0.04 0.95 0.87 1pmoA1 ALA 255 H 0.12 0.50 -0.10 -0.55 8.40 8.37 1pmoA1 ALA 255 HA 0.06 0.07 0.58 -0.75 4.34 4.30 1pmoA1 ALA 255 HB3 0.08 -0.03 -0.01 -0.04 1.41 1.41 1pmoA1 PRO 256 HA 0.12 0.12 0.35 -0.51 4.44 4.52 1pmoA1 PRO 256 HB2 0.06 -0.04 -0.06 -0.04 2.28 2.20 1pmoA1 PRO 256 HB3 0.08 0.09 0.08 -0.04 2.02 2.23 1pmoA1 PRO 256 HG2 0.07 -0.00 -0.02 -0.04 2.03 2.03 1pmoA1 PRO 256 HG3 0.09 0.21 -0.11 -0.04 2.03 2.17 1pmoA1 PRO 256 HD2 0.06 0.01 -0.00 -0.04 3.68 3.70 1pmoA1 PRO 256 HD3 0.08 0.15 -0.40 -0.04 3.65 3.44 1pmoA1 ASP 257 H 0.06 0.06 -0.35 -0.55 8.40 7.62 1pmoA1 ASP 257 HA 0.01 0.12 0.39 -0.75 4.63 4.40 1pmoA1 ASP 257 HB2 0.03 -0.01 -0.04 -0.04 2.71 2.65 1pmoA1 ASP 257 HB3 0.00 -0.02 0.02 -0.04 2.70 2.66 1pmoA1 ILE 258 H 0.13 0.38 -0.35 -0.55 8.25 7.86 1pmoA1 ILE 258 HA 0.09 0.00 0.51 -0.75 4.18 4.02 1pmoA1 ILE 258 HB 0.29 0.10 0.09 -0.04 1.89 2.33 1pmoA1 ILE 258 HG12 0.14 -0.03 0.00 -0.04 1.49 1.57 1pmoA1 ILE 258 HG13 0.14 -0.02 0.02 -0.04 1.21 1.31 1pmoA1 ILE 258 HG23 0.36 -0.04 -0.21 -0.04 0.93 0.99 1pmoA1 ILE 258 HD13 0.30 -0.01 0.02 -0.04 0.88 1.16 1pmoA1 VAL 259 H 0.03 0.13 0.15 -0.55 8.24 8.00 1pmoA1 VAL 259 HA -0.16 0.14 0.69 -0.75 4.13 4.05 1pmoA1 VAL 259 HB -0.08 -0.08 0.19 -0.04 2.12 2.10 1pmoA1 VAL 259 HG13 -0.21 0.00 -0.16 -0.04 0.97 0.56 1pmoA1 VAL 259 HG23 -0.09 0.06 -0.01 -0.04 0.95 0.87 1pmoA1 TRP 260 H -0.62 0.11 0.15 -0.55 7.97 7.07 1pmoA1 TRP 260 HA -0.30 0.11 0.87 -0.75 4.62 4.54 1pmoA1 TRP 260 HB2 -0.98 -0.04 0.06 -0.04 3.23 2.24 1pmoA1 TRP 260 HB3 -0.55 -0.02 -0.25 -0.04 3.23 2.36 1pmoA1 TRP 260 HD1 -0.26 0.20 -0.20 -0.04 7.22 6.92 1pmoA1 TRP 260 HE1 -0.16 0.07 -0.10 -0.04 10.20 9.97 1pmoA1 TRP 260 HE3 -0.94 -0.03 -0.19 -0.04 7.59 6.39 1pmoA1 TRP 260 HZ2 -0.29 0.11 -0.05 -0.04 7.44 7.18 1pmoA1 TRP 260 HZ3 -1.03 -0.06 -0.07 -0.04 7.13 5.93 1pmoA1 TRP 260 HH2 -1.65 0.02 -0.04 -0.04 7.19 5.48 1pmoA1 ASP 261 H -1.15 -0.06 0.12 -0.55 8.40 6.76 1pmoA1 ASP 261 HA -1.26 0.19 0.72 -0.75 4.63 3.53 1pmoA1 ASP 261 HB2 -0.84 0.10 0.32 -0.04 2.71 2.25 1pmoA1 ASP 261 HB3 -2.34 -0.01 0.10 -0.04 2.70 0.41 1pmoA1 PHE 262 H -0.45 0.50 0.15 -0.55 8.34 7.99 1pmoA1 PHE 262 HA -0.15 0.19 0.39 -0.75 4.62 4.30 1pmoA1 PHE 262 HB2 -0.06 0.21 -0.28 -0.04 3.15 2.98 1pmoA1 PHE 262 HB3 -0.05 0.02 0.06 -0.04 3.06 3.06 1pmoA1 PHE 262 HD2 0.00 0.21 -0.16 -0.04 7.28 7.30 1pmoA1 PHE 262 HE2 0.13 -0.05 -0.38 -0.04 7.38 7.05 1pmoA1 PHE 262 HZ 0.05 0.06 -0.44 -0.04 7.32 6.95 1pmoA1 ARG 263 H -0.24 -0.08 -0.59 -0.55 8.46 6.99 1pmoA1 ARG 263 HA -0.11 0.13 0.41 -0.75 4.34 4.01 1pmoA1 ARG 263 HB2 -0.30 -0.14 -0.06 -0.04 1.90 1.36 1pmoA1 ARG 263 HB3 -0.22 -0.01 -0.02 -0.04 1.80 1.50 1pmoA1 ARG 263 HG2 -0.31 0.04 0.01 -0.04 1.67 1.36 1pmoA1 ARG 263 HG3 -0.41 0.02 -0.04 -0.04 1.67 1.20 1pmoA1 ARG 263 HD2 -0.33 -0.03 -0.03 -0.04 3.22 2.79 1pmoA1 ARG 263 HD3 -0.76 0.03 -0.02 -0.04 3.22 2.42 1pmoA1 LEU 264 H -0.20 0.42 -0.40 -0.55 8.37 7.65 1pmoA1 LEU 264 HA -0.31 0.12 0.62 -0.75 4.35 4.03 1pmoA1 LEU 264 HB2 -0.16 0.15 0.03 -0.04 1.64 1.63 1pmoA1 LEU 264 HB3 -0.38 -0.10 -0.06 -0.04 1.64 1.05 1pmoA1 LEU 264 HG -0.27 -0.10 -0.30 -0.04 1.64 0.93 1pmoA1 LEU 264 HD13 -0.12 0.06 -0.22 -0.04 0.93 0.60 1pmoA1 LEU 264 HD23 -0.46 0.01 -0.09 -0.04 0.89 0.31 1pmoA1 PRO 265 HA 0.08 0.14 0.32 -0.51 4.44 4.47 1pmoA1 PRO 265 HB2 0.20 -0.04 0.03 -0.04 2.28 2.43 1pmoA1 PRO 265 HB3 0.08 0.03 0.04 -0.04 2.02 2.13 1pmoA1 PRO 265 HG2 0.07 -0.01 0.07 -0.04 2.03 2.12 1pmoA1 PRO 265 HG3 0.02 0.09 0.07 -0.04 2.03 2.17 1pmoA1 PRO 265 HD2 -0.16 -0.00 0.17 -0.04 3.68 3.65 1pmoA1 PRO 265 HD3 -0.12 0.36 0.33 -0.04 3.65 4.17 1pmoA1 ARG 266 H 0.67 0.04 -0.24 -0.55 8.46 8.38 1pmoA1 ARG 266 HA 0.07 0.14 0.46 -0.75 4.34 4.26 1pmoA1 ARG 266 HB2 -0.17 -0.05 -0.00 -0.04 1.90 1.64 1pmoA1 ARG 266 HB3 -0.06 -0.03 0.13 -0.04 1.80 1.80 1pmoA1 ARG 266 HG2 -0.08 0.05 -0.04 -0.04 1.67 1.56 1pmoA1 ARG 266 HG3 -0.20 -0.08 -0.03 -0.04 1.67 1.32 1pmoA1 ARG 266 HD2 -0.88 -0.07 0.02 -0.04 3.22 2.25 1pmoA1 ARG 266 HD3 -0.22 0.23 0.05 -0.04 3.22 3.25 1pmoA1 VAL 267 H 0.11 0.38 -0.36 -0.55 8.24 7.83 1pmoA1 VAL 267 HA -0.00 -0.01 0.55 -0.75 4.13 3.92 1pmoA1 VAL 267 HB -0.07 0.25 0.07 -0.04 2.12 2.33 1pmoA1 VAL 267 HG13 -0.42 -0.05 -0.27 -0.04 0.97 0.19 1pmoA1 VAL 267 HG23 -0.12 -0.02 -0.07 -0.04 0.95 0.70 1pmoA1 LYS 268 H 0.11 0.51 0.50 -0.55 8.42 8.98 1pmoA1 LYS 268 HA 0.25 0.12 0.82 -0.75 4.32 4.76 1pmoA1 LYS 268 HB2 0.19 0.08 0.25 -0.04 1.87 2.35 1pmoA1 LYS 268 HB3 0.30 -0.03 0.10 -0.04 1.79 2.12 1pmoA1 LYS 268 HG2 0.16 0.01 0.06 -0.04 1.46 1.65 1pmoA1 LYS 268 HG3 0.18 -0.11 0.08 -0.04 1.46 1.57 1pmoA1 LYS 268 HD2 0.15 0.08 -0.55 -0.04 1.69 1.33 1pmoA1 LYS 268 HD3 0.12 0.14 -0.06 -0.04 1.68 1.83 1pmoA1 LYS 268 HE2 0.10 -0.11 -0.03 -0.04 2.99 2.92 1pmoA1 LYS 268 HE3 0.09 0.20 -0.01 -0.04 2.99 3.23 1pmoA1 SER 269 H 0.07 0.29 0.29 -0.55 8.46 8.56 1pmoA1 SER 269 HA 0.18 0.26 0.83 -0.75 4.49 5.01 1pmoA1 SER 269 HB2 -0.39 -0.02 0.07 -0.04 3.95 3.57 1pmoA1 SER 269 HB3 -0.05 0.09 -0.08 -0.04 3.93 3.85 1pmoA1 ILE 270 H -0.11 0.66 0.38 -0.55 8.25 8.64 1pmoA1 ILE 270 HA -0.68 0.14 0.97 -0.75 4.18 3.86 1pmoA1 ILE 270 HB -0.45 0.00 0.03 -0.04 1.89 1.43 1pmoA1 ILE 270 HG12 -0.67 -0.01 0.02 -0.04 1.49 0.79 1pmoA1 ILE 270 HG13 -0.95 -0.03 -0.62 -0.04 1.21 -0.43 1pmoA1 ILE 270 HG23 -1.14 -0.01 -0.07 -0.04 0.93 -0.33 1pmoA1 ILE 270 HD13 -1.35 0.01 -0.06 -0.04 0.88 -0.56 1pmoA1 SER 271 H -0.28 0.51 0.39 -0.55 8.46 8.53 1pmoA1 SER 271 HA 0.21 0.40 1.09 -0.75 4.49 5.43 1pmoA1 SER 271 HB2 0.11 -0.11 0.03 -0.04 3.95 3.94 1pmoA1 SER 271 HB3 0.15 0.09 -0.11 -0.04 3.93 4.01 1pmoA1 ALA 272 H 0.33 0.62 0.34 -0.55 8.40 9.15 1pmoA1 ALA 272 HA 0.19 -0.06 0.22 -0.75 4.34 3.93 1pmoA1 ALA 272 HB3 0.42 0.06 -0.22 -0.04 1.41 1.63 1pmoA1 SER 273 H 0.32 0.72 0.33 -0.55 8.46 9.28 1pmoA1 SER 273 HA 0.02 0.05 1.01 -0.75 4.49 4.82 1pmoA1 SER 273 HB2 0.20 0.16 0.19 -0.04 3.95 4.46 1pmoA1 SER 273 HB3 -0.07 -0.04 0.04 -0.04 3.93 3.82 1pmoA1 GLY 274 H -0.04 0.41 0.15 -0.55 8.43 8.39 1pmoA1 GLY 274 HA2 0.13 0.13 0.44 -0.51 4.01 4.20 1pmoA1 GLY 274 HA3 0.21 0.09 0.16 -0.51 4.01 3.96 1pmoA1 HIS 275 H -0.36 0.22 0.00 -0.55 8.41 7.73 1pmoA1 HIS 275 HA 0.03 0.51 0.40 -0.75 4.63 4.81 1pmoA1 HIS 275 HB2 -0.00 -0.02 -0.00 -0.04 3.26 3.20 1pmoA1 HIS 275 HB3 -0.02 0.28 -0.27 -0.04 3.20 3.15 1pmoA1 HIS 275 HD2 0.04 0.08 -0.35 -0.04 6.97 6.69 1pmoA1 HIS 275 HE1 -0.06 0.09 0.16 -0.04 7.75 7.90 1pmoA1 LYS 276 H 0.19 0.12 -0.94 -0.55 8.42 7.23 1pmoA1 LYS 276 HA 0.09 0.34 0.74 -0.75 4.32 4.73 1pmoA1 LYS 276 HB2 0.31 0.17 0.19 -0.04 1.87 2.49 1pmoA1 LYS 276 HB3 0.31 -0.02 0.22 -0.04 1.79 2.27 1pmoA1 LYS 276 HG2 0.21 0.04 -0.23 -0.04 1.46 1.44 1pmoA1 LYS 276 HG3 0.28 -0.17 -0.17 -0.04 1.46 1.36 1pmoA1 LYS 276 HD2 0.15 0.06 -0.23 -0.04 1.69 1.63 1pmoA1 LYS 276 HD3 0.19 0.08 -0.08 -0.04 1.68 1.83 1pmoA1 LYS 276 HE2 -0.28 0.01 -0.07 -0.04 2.99 2.61 1pmoA1 LYS 276 HE3 -0.15 -0.02 -0.06 -0.04 2.99 2.73 1pmoA1 PHE 277 H 0.49 0.15 0.19 -0.55 8.34 8.61 1pmoA1 PHE 277 HA 0.17 0.11 0.50 -0.75 4.62 4.65 1pmoA1 PHE 277 HB2 0.33 0.05 0.12 -0.04 3.15 3.61 1pmoA1 PHE 277 HB3 0.29 0.12 0.13 -0.04 3.06 3.56 1pmoA1 PHE 277 HD2 0.16 -0.05 0.11 -0.04 7.28 7.45 1pmoA1 PHE 277 HE2 0.10 0.05 0.04 -0.04 7.38 7.53 1pmoA1 PHE 277 HZ -0.06 0.09 -0.06 -0.04 7.32 7.25 1pmoA1 GLY 278 H 0.20 0.04 -0.46 -0.55 8.43 7.66 1pmoA1 GLY 278 HA2 -0.48 0.11 0.55 -0.51 4.01 3.68 1pmoA1 GLY 278 HA3 -0.56 -0.09 0.38 -0.51 4.01 3.22 1pmoA1 LEU 279 H 0.09 0.33 -0.31 -0.55 8.37 7.93 1pmoA1 LEU 279 HA 0.05 0.03 0.27 -0.75 4.35 3.94 1pmoA1 LEU 279 HB2 0.07 0.20 0.07 -0.04 1.64 1.93 1pmoA1 LEU 279 HB3 0.03 -0.12 0.12 -0.04 1.64 1.62 1pmoA1 LEU 279 HG 0.14 0.21 -0.48 -0.04 1.64 1.46 1pmoA1 LEU 279 HD13 -0.36 -0.03 -0.05 -0.04 0.93 0.44 1pmoA1 LEU 279 HD23 0.02 -0.01 0.00 -0.04 0.89 0.86 1pmoA1 ALA 280 H 0.06 0.47 -0.38 -0.55 8.40 8.00 1pmoA1 ALA 280 HA 0.06 0.11 0.44 -0.75 4.34 4.19 1pmoA1 ALA 280 HB3 0.05 -0.05 -0.22 -0.04 1.41 1.14 1pmoA1 PRO 281 HA 0.01 0.12 0.47 -0.51 4.44 4.53 1pmoA1 PRO 281 HB2 -0.03 0.04 -0.09 -0.04 2.28 2.16 1pmoA1 PRO 281 HB3 -0.06 0.04 0.05 -0.04 2.02 2.01 1pmoA1 PRO 281 HG2 -0.03 -0.00 0.00 -0.04 2.03 1.96 1pmoA1 PRO 281 HG3 -0.01 0.06 -0.00 -0.04 2.03 2.04 1pmoA1 PRO 281 HD2 0.01 0.05 0.11 -0.04 3.68 3.82 1pmoA1 PRO 281 HD3 0.04 0.16 0.10 -0.04 3.65 3.91 1pmoA1 LEU 282 H -0.03 0.17 0.14 -0.55 8.37 8.11 1pmoA1 LEU 282 HA -0.09 -0.08 0.43 -0.75 4.35 3.85 1pmoA1 LEU 282 HB2 -0.07 0.02 0.15 -0.04 1.64 1.69 1pmoA1 LEU 282 HB3 -0.11 -0.01 -0.03 -0.04 1.64 1.46 1pmoA1 LEU 282 HG -0.10 0.13 0.12 -0.04 1.64 1.75 1pmoA1 LEU 282 HD13 -0.08 0.01 0.02 -0.04 0.93 0.83 1pmoA1 LEU 282 HD23 -0.33 -0.03 0.07 -0.04 0.89 0.55 1pmoA1 GLY 283 H 0.53 -0.05 0.27 -0.55 8.43 8.64 1pmoA1 GLY 283 HA2 0.03 0.02 0.43 -0.51 4.01 3.98 1pmoA1 GLY 283 HA3 -0.03 0.16 0.94 -0.51 4.01 4.57 1pmoA1 CYS 284 H 0.10 -0.08 0.19 -0.55 8.50 8.16 1pmoA1 CYS 284 HA -0.39 0.34 0.90 -0.75 4.58 4.68 1pmoA1 CYS 284 HB2 -0.13 0.10 -0.33 -0.04 2.97 2.57 1pmoA1 CYS 284 HB3 -0.11 -0.13 -0.06 -0.04 2.97 2.63 1pmoA1 GLY 285 H -0.65 0.67 0.16 -0.55 8.43 8.07 1pmoA1 GLY 285 HA2 -0.28 0.02 0.91 -0.51 4.01 4.16 1pmoA1 GLY 285 HA3 -0.29 -0.09 0.02 -0.51 4.01 3.14 1pmoA1 TRP 286 H 0.16 0.52 0.30 -0.55 7.97 8.40 1pmoA1 TRP 286 HA 0.08 0.27 0.91 -0.75 4.62 5.12 1pmoA1 TRP 286 HB2 0.27 -0.05 -0.07 -0.04 3.23 3.34 1pmoA1 TRP 286 HB3 0.10 0.10 -0.08 -0.04 3.23 3.31 1pmoA1 TRP 286 HD1 0.46 -0.05 -0.38 -0.04 7.22 7.22 1pmoA1 TRP 286 HE1 0.05 -0.02 -0.17 -0.04 10.20 10.02 1pmoA1 TRP 286 HE3 0.11 0.08 -0.17 -0.04 7.59 7.57 1pmoA1 TRP 286 HZ2 -0.05 -0.00 -0.06 -0.04 7.44 7.29 1pmoA1 TRP 286 HZ3 0.14 0.02 -0.08 -0.04 7.13 7.17 1pmoA1 TRP 286 HH2 0.08 -0.00 0.00 -0.04 7.19 7.23 1pmoA1 VAL 287 H 0.29 0.59 0.28 -0.55 8.24 8.84 1pmoA1 VAL 287 HA 0.14 0.31 1.01 -0.75 4.13 4.83 1pmoA1 VAL 287 HB -0.06 -0.18 -0.03 -0.04 2.12 1.81 1pmoA1 VAL 287 HG13 -0.09 0.01 0.02 -0.04 0.97 0.88 1pmoA1 VAL 287 HG23 -0.52 0.03 -0.11 -0.04 0.95 0.30 1pmoA1 ILE 288 H 0.14 0.67 0.37 -0.55 8.25 8.88 1pmoA1 ILE 288 HA 0.18 0.18 1.15 -0.75 4.18 4.94 1pmoA1 ILE 288 HB 0.65 -0.05 0.02 -0.04 1.89 2.47 1pmoA1 ILE 288 HG12 0.24 -0.17 -0.39 -0.04 1.49 1.13 1pmoA1 ILE 288 HG13 -0.05 0.02 -0.28 -0.04 1.21 0.86 1pmoA1 ILE 288 HG23 0.19 0.05 -0.09 -0.04 0.93 1.04 1pmoA1 ILE 288 HD13 0.08 0.01 -0.11 -0.04 0.88 0.83 1pmoA1 TRP 289 H 0.43 0.81 0.36 -0.55 7.97 9.02 1pmoA1 TRP 289 HA 0.26 0.25 1.06 -0.75 4.62 5.44 1pmoA1 TRP 289 HB2 0.11 -0.04 -0.01 -0.04 3.23 3.25 1pmoA1 TRP 289 HB3 0.09 -0.01 0.01 -0.04 3.23 3.29 1pmoA1 TRP 289 HD1 0.17 0.14 -0.09 -0.04 7.22 7.40 1pmoA1 TRP 289 HE1 0.20 0.02 -0.07 -0.04 10.20 10.31 1pmoA1 TRP 289 HE3 0.19 0.03 -0.37 -0.04 7.59 7.40 1pmoA1 TRP 289 HZ2 0.29 0.05 -0.38 -0.04 7.44 7.35 1pmoA1 TRP 289 HZ3 0.22 -0.06 -0.14 -0.04 7.13 7.12 1pmoA1 TRP 289 HH2 0.07 -0.03 -0.15 -0.04 7.19 7.05 1pmoA1 ARG 290 H 0.26 0.68 0.30 -0.55 8.46 9.15 1pmoA1 ARG 290 HA -0.86 0.04 0.41 -0.75 4.34 3.18 1pmoA1 ARG 290 HB2 0.10 0.20 0.21 -0.04 1.90 2.36 1pmoA1 ARG 290 HB3 0.10 -0.09 0.23 -0.04 1.80 2.00 1pmoA1 ARG 290 HG2 -0.04 -0.12 -0.27 -0.04 1.67 1.20 1pmoA1 ARG 290 HG3 -0.13 0.02 0.10 -0.04 1.67 1.62 1pmoA1 ARG 290 HD2 0.08 -0.06 0.01 -0.04 3.22 3.21 1pmoA1 ARG 290 HD3 0.03 -0.09 -0.01 -0.04 3.22 3.12 1pmoA1 ASP 291 H 0.11 0.20 -0.01 -0.55 8.40 8.15 1pmoA1 ASP 291 HA 0.01 0.15 0.41 -0.75 4.63 4.44 1pmoA1 ASP 291 HB2 0.00 -0.19 0.18 -0.04 2.71 2.66 1pmoA1 ASP 291 HB3 -0.02 0.28 0.07 -0.04 2.70 2.98 1pmoA1 GLU 292 H 0.01 0.17 0.15 -0.55 8.60 8.38 1pmoA1 GLU 292 HA -0.02 0.11 0.40 -0.75 4.29 4.03 1pmoA1 GLU 292 HB2 -0.01 -0.03 0.13 -0.04 2.09 2.14 1pmoA1 GLU 292 HB3 -0.02 0.07 0.02 -0.04 1.99 2.01 1pmoA1 GLU 292 HG2 0.00 -0.05 0.12 -0.04 2.34 2.37 1pmoA1 GLU 292 HG3 -0.01 0.02 0.05 -0.04 2.34 2.37 1pmoA1 GLU 293 H 0.01 0.06 -0.17 -0.55 8.60 7.96 1pmoA1 GLU 293 HA -0.00 0.08 0.31 -0.75 4.29 3.93 1pmoA1 GLU 293 HB2 0.04 0.09 -0.11 -0.04 2.09 2.07 1pmoA1 GLU 293 HB3 0.02 0.03 0.06 -0.04 1.99 2.05 1pmoA1 GLU 293 HG2 0.02 -0.06 -0.02 -0.04 2.34 2.25 1pmoA1 GLU 293 HG3 0.02 0.08 -0.01 -0.04 2.34 2.39 1pmoA1 ALA 294 H 0.06 0.12 -0.47 -0.55 8.40 7.56 1pmoA1 ALA 294 HA 0.13 0.10 0.42 -0.75 4.34 4.24 1pmoA1 ALA 294 HB3 0.29 0.03 0.16 -0.04 1.41 1.84 1pmoA1 LEU 295 H -0.10 0.40 -0.42 -0.55 8.37 7.70 1pmoA1 LEU 295 HA -0.44 0.20 0.91 -0.75 4.35 4.28 1pmoA1 LEU 295 HB2 -1.24 -0.04 -0.13 -0.04 1.64 0.20 1pmoA1 LEU 295 HB3 -0.38 0.01 0.09 -0.04 1.64 1.31 1pmoA1 LEU 295 HG -0.49 -0.00 -0.38 -0.04 1.64 0.73 1pmoA1 LEU 295 HD13 -1.15 0.01 -0.13 -0.04 0.93 -0.39 1pmoA1 LEU 295 HD23 -0.52 -0.03 -0.14 -0.04 0.89 0.16 1pmoA1 PRO 296 HA -0.05 0.03 0.42 -0.51 4.44 4.33 1pmoA1 PRO 296 HB2 -0.07 -0.07 0.10 -0.04 2.28 2.20 1pmoA1 PRO 296 HB3 0.15 0.03 0.05 -0.04 2.02 2.20 1pmoA1 PRO 296 HG2 0.22 0.03 0.07 -0.04 2.03 2.31 1pmoA1 PRO 296 HG3 0.10 0.11 0.00 -0.04 2.03 2.20 1pmoA1 PRO 296 HD2 -0.19 0.00 0.20 -0.04 3.68 3.65 1pmoA1 PRO 296 HD3 -0.04 0.41 0.11 -0.04 3.65 4.09 1pmoA1 GLN 297 H -0.09 0.18 0.22 -0.55 8.47 8.24 1pmoA1 GLN 297 HA -0.19 0.09 0.37 -0.75 4.36 3.87 1pmoA1 GLN 297 HB2 -0.07 -0.02 0.14 -0.04 2.15 2.17 1pmoA1 GLN 297 HB3 -0.09 0.03 0.01 -0.04 2.02 1.92 1pmoA1 GLN 297 HG2 -0.09 0.10 0.08 -0.04 2.40 2.45 1pmoA1 GLN 297 HG3 -0.06 -0.02 0.04 -0.04 2.39 2.30 1pmoA1 GLN 297 HE21 -0.08 -0.05 -0.04 -0.04 6.97 6.76 1pmoA1 GLN 297 HE22 -0.11 0.09 -0.01 -0.04 7.69 7.62 1pmoA1 GLU 298 H -0.06 0.04 -0.40 -0.55 8.60 7.64 1pmoA1 GLU 298 HA -0.10 0.08 0.37 -0.75 4.29 3.87 1pmoA1 GLU 298 HB2 0.20 0.00 -0.04 -0.04 2.09 2.21 1pmoA1 GLU 298 HB3 0.17 0.03 0.01 -0.04 1.99 2.16 1pmoA1 GLU 298 HG2 0.16 0.04 0.00 -0.04 2.34 2.49 1pmoA1 GLU 298 HG3 0.04 0.02 0.02 -0.04 2.34 2.37 1pmoA1 LEU 299 H -0.38 0.44 -0.40 -0.55 8.37 7.48 1pmoA1 LEU 299 HA -0.38 0.10 0.56 -0.75 4.35 3.89 1pmoA1 LEU 299 HB2 -0.99 0.15 -0.02 -0.04 1.64 0.74 1pmoA1 LEU 299 HB3 -1.54 -0.09 -0.00 -0.04 1.64 -0.02 1pmoA1 LEU 299 HG -0.97 -0.06 -0.09 -0.04 1.64 0.47 1pmoA1 LEU 299 HD13 -0.63 0.01 -0.15 -0.04 0.93 0.12 1pmoA1 LEU 299 HD23 -1.29 0.01 -0.09 -0.04 0.89 -0.53 1pmoA1 VAL 300 H -0.32 0.30 -0.27 -0.55 8.24 7.40 1pmoA1 VAL 300 HA -0.03 0.16 0.65 -0.75 4.13 4.15 1pmoA1 VAL 300 HB -0.15 0.07 0.06 -0.04 2.12 2.06 1pmoA1 VAL 300 HG13 -0.00 -0.03 -0.27 -0.04 0.97 0.62 1pmoA1 VAL 300 HG23 -0.25 -0.00 -0.17 -0.04 0.95 0.48 1pmoA1 PHE 301 H 0.28 0.55 0.34 -0.55 8.34 8.95 1pmoA1 PHE 301 HA 0.01 0.19 0.94 -0.75 4.62 5.01 1pmoA1 PHE 301 HB2 0.09 0.04 0.20 -0.04 3.15 3.44 1pmoA1 PHE 301 HB3 0.06 -0.03 -0.05 -0.04 3.06 3.00 1pmoA1 PHE 301 HD2 0.04 0.05 -0.03 -0.04 7.28 7.30 1pmoA1 PHE 301 HE2 0.03 -0.01 -0.03 -0.04 7.38 7.33 1pmoA1 PHE 301 HZ 0.05 -0.03 -0.02 -0.04 7.32 7.28 1pmoA1 ASN 302 H 0.06 0.21 0.14 -0.55 8.53 8.39 1pmoA1 ASN 302 HA 0.07 0.31 0.89 -0.75 4.76 5.27 1pmoA1 ASN 302 HB2 0.03 -0.01 0.07 -0.04 2.88 2.93 1pmoA1 ASN 302 HB3 0.04 0.00 -0.16 -0.04 2.79 2.64 1pmoA1 ASN 302 HD21 -0.03 0.02 -0.10 -0.04 7.03 6.88 1pmoA1 ASN 302 HD22 -0.02 -0.00 -0.04 -0.04 7.74 7.64 1pmoA1 VAL 303 H 0.06 0.50 0.30 -0.55 8.24 8.56 1pmoA1 VAL 303 HA 0.10 0.20 1.05 -0.75 4.13 4.73 1pmoA1 VAL 303 HB 0.12 -0.01 0.12 -0.04 2.12 2.31 1pmoA1 VAL 303 HG13 0.18 0.02 -0.13 -0.04 0.97 0.99 1pmoA1 VAL 303 HG23 0.03 0.03 -0.04 -0.04 0.95 0.92 1pmoA1 ASP 304 H 0.09 0.10 0.18 -0.55 8.40 8.22 1pmoA1 ASP 304 HA 0.16 0.26 0.80 -0.75 4.63 5.10 1pmoA1 ASP 304 HB2 0.07 -0.05 0.13 -0.04 2.71 2.82 1pmoA1 ASP 304 HB3 0.07 -0.00 0.03 -0.04 2.70 2.76 1pmoA1 TYR 305 H 0.18 0.69 0.26 -0.55 8.29 8.86 1pmoA1 TYR 305 HA 0.00 0.06 0.40 -0.75 4.56 4.26 1pmoA1 TYR 305 HB2 -0.01 -0.09 0.11 -0.04 3.06 3.03 1pmoA1 TYR 305 HB3 -0.00 0.21 -0.24 -0.04 2.98 2.90 1pmoA1 TYR 305 HD2 -0.02 0.05 -0.32 -0.04 7.15 6.82 1pmoA1 TYR 305 HE2 -0.02 0.04 -0.33 -0.04 6.85 6.50 1pmoA1 LEU 306 H -0.04 0.14 0.11 -0.55 8.37 8.04 1pmoA1 LEU 306 HA -0.14 0.10 0.39 -0.75 4.35 3.95 1pmoA1 LEU 306 HB2 -0.11 -0.04 0.11 -0.04 1.64 1.56 1pmoA1 LEU 306 HB3 -0.12 0.07 0.03 -0.04 1.64 1.58 1pmoA1 LEU 306 HG -0.03 -0.05 0.09 -0.04 1.64 1.61 1pmoA1 LEU 306 HD13 -0.03 0.01 0.02 -0.04 0.93 0.89 1pmoA1 LEU 306 HD23 -0.04 0.01 0.04 -0.04 0.89 0.86 1pmoA1 GLY 307 H -1.16 -0.00 -0.36 -0.55 8.43 6.36 1pmoA1 GLY 307 HA2 -0.32 0.11 0.42 -0.51 4.01 3.71 1pmoA1 GLY 307 HA3 -0.66 -0.01 0.24 -0.51 4.01 3.06 1pmoA1 GLY 308 H -0.55 0.58 -0.50 -0.55 8.43 7.41 1pmoA1 GLY 308 HA2 -0.08 0.01 0.31 -0.51 4.01 3.74 1pmoA1 GLY 308 HA3 -0.03 0.16 0.94 -0.51 4.01 4.57 1pmoA1 GLN 309 H 0.30 0.32 0.07 -0.55 8.47 8.60 1pmoA1 GLN 309 HA 0.35 0.13 0.53 -0.75 4.36 4.62 1pmoA1 GLN 309 HB2 0.09 0.05 -0.12 -0.04 2.15 2.13 1pmoA1 GLN 309 HB3 0.11 0.08 -0.11 -0.04 2.02 2.06 1pmoA1 GLN 309 HG2 0.07 -0.07 -0.17 -0.04 2.40 2.19 1pmoA1 GLN 309 HG3 0.07 -0.00 -0.16 -0.04 2.39 2.25 1pmoA1 GLN 309 HE21 0.02 0.01 -0.08 -0.04 6.97 6.88 1pmoA1 GLN 309 HE22 0.03 -0.01 -0.08 -0.04 7.69 7.59 1pmoA1 ILE 310 H -0.03 0.43 0.24 -0.55 8.25 8.34 1pmoA1 ILE 310 HA -0.02 0.18 1.00 -0.75 4.18 4.58 1pmoA1 ILE 310 HB -0.27 -0.03 0.04 -0.04 1.89 1.59 1pmoA1 ILE 310 HG12 -0.13 0.10 -0.13 -0.04 1.49 1.30 1pmoA1 ILE 310 HG13 -0.46 -0.16 -0.52 -0.04 1.21 0.03 1pmoA1 ILE 310 HG23 -0.14 0.04 -0.05 -0.04 0.93 0.75 1pmoA1 ILE 310 HD13 -0.55 -0.01 -0.10 -0.04 0.88 0.19 1pmoA1 GLY 311 H -0.01 0.15 0.16 -0.55 8.43 8.19 1pmoA1 GLY 311 HA2 0.05 0.33 0.79 -0.51 4.01 4.66 1pmoA1 GLY 311 HA3 0.02 -0.01 0.23 -0.51 4.01 3.75 1pmoA1 THR 312 H 0.14 0.71 0.39 -0.55 8.28 8.96 1pmoA1 THR 312 HA 0.14 0.16 0.95 -0.75 4.39 4.88 1pmoA1 THR 312 HB 0.16 0.03 0.09 -0.04 4.32 4.56 1pmoA1 THR 312 HG23 0.23 -0.02 -0.17 -0.04 1.22 1.22 1pmoA1 PHE 313 H 0.32 0.22 0.01 -0.55 8.34 8.34 1pmoA1 PHE 313 HA 0.14 0.30 0.90 -0.75 4.62 5.21 1pmoA1 PHE 313 HB2 -0.02 0.01 -0.17 -0.04 3.15 2.94 1pmoA1 PHE 313 HB3 0.10 -0.05 0.09 -0.04 3.06 3.15 1pmoA1 PHE 313 HD2 -0.14 0.03 -0.05 -0.04 7.28 7.08 1pmoA1 PHE 313 HE2 0.04 0.04 -0.08 -0.04 7.38 7.35 1pmoA1 PHE 313 HZ -0.11 -0.01 -0.02 -0.04 7.32 7.15 1pmoA1 ALA 314 H 0.29 0.41 0.04 -0.55 8.40 8.59 1pmoA1 ALA 314 HA -0.06 0.02 0.57 -0.75 4.34 4.11 1pmoA1 ALA 314 HB3 0.22 0.01 -0.08 -0.04 1.41 1.52 1pmoA1 ILE 315 H -0.01 -0.01 0.13 -0.55 8.25 7.81 1pmoA1 ILE 315 HA 0.09 0.20 0.61 -0.75 4.18 4.33 1pmoA1 ILE 315 HB 0.02 -0.16 0.12 -0.04 1.89 1.84 1pmoA1 ILE 315 HG12 0.19 0.12 -0.03 -0.04 1.49 1.73 1pmoA1 ILE 315 HG13 0.04 -0.04 -0.05 -0.04 1.21 1.12 1pmoA1 ILE 315 HG23 0.07 0.01 -0.14 -0.04 0.93 0.83 1pmoA1 ILE 315 HD13 0.24 -0.01 -0.03 -0.04 0.88 1.03 1pmoA1 ASN 316 H 0.01 -0.10 0.02 -0.55 8.53 7.91 1pmoA1 ASN 316 HA 0.07 0.15 0.55 -0.75 4.76 4.77 1pmoA1 ASN 316 HB2 -0.08 -0.02 -0.05 -0.04 2.88 2.69 1pmoA1 ASN 316 HB3 0.00 0.05 -0.04 -0.04 2.79 2.76 1pmoA1 ASN 316 HD21 -0.08 -0.05 0.00 -0.04 7.03 6.86 1pmoA1 ASN 316 HD22 -0.14 -0.05 0.02 -0.04 7.74 7.53 1pmoA1 PHE 317 H 0.19 0.10 -0.03 -0.55 8.34 8.05 1pmoA1 PHE 317 HA 0.14 0.23 0.76 -0.75 4.62 5.00 1pmoA1 PHE 317 HB2 0.03 0.10 -0.08 -0.04 3.15 3.16 1pmoA1 PHE 317 HB3 0.04 -0.22 0.22 -0.04 3.06 3.06 1pmoA1 PHE 317 HD2 0.04 0.02 -0.00 -0.04 7.28 7.30 1pmoA1 PHE 317 HE2 0.02 0.01 -0.03 -0.04 7.38 7.34 1pmoA1 PHE 317 HZ 0.01 0.01 -0.03 -0.04 7.32 7.27 1pmoA1 SER 318 H 0.31 0.14 0.12 -0.55 8.46 8.49 1pmoA1 SER 318 HA -0.01 -0.04 0.54 -0.75 4.49 4.23 1pmoA1 SER 318 HB2 0.14 0.01 0.16 -0.04 3.95 4.22 1pmoA1 SER 318 HB3 0.06 0.05 -0.05 -0.04 3.93 3.95 1pmoA1 ARG 319 H 0.07 0.12 0.28 -0.55 8.46 8.37 1pmoA1 ARG 319 HA -0.01 0.13 0.46 -0.75 4.34 4.16 1pmoA1 ARG 319 HB2 -0.11 0.06 0.11 -0.04 1.90 1.92 1pmoA1 ARG 319 HB3 -0.05 0.11 -0.11 -0.04 1.80 1.70 1pmoA1 ARG 319 HG2 0.02 0.04 -0.19 -0.04 1.67 1.50 1pmoA1 ARG 319 HG3 -0.21 0.07 -0.20 -0.04 1.67 1.28 1pmoA1 ARG 319 HD2 -0.32 -0.01 -0.10 -0.04 3.22 2.75 1pmoA1 ARG 319 HD3 -0.21 -0.06 -0.22 -0.04 3.22 2.69 1pmoA1 PRO 320 HA -0.06 0.38 0.65 -0.51 4.44 4.90 1pmoA1 PRO 320 HB2 -0.06 -0.13 0.08 -0.04 2.28 2.13 1pmoA1 PRO 320 HB3 -0.05 0.19 0.14 -0.04 2.02 2.26 1pmoA1 PRO 320 HG2 -0.08 -0.02 0.13 -0.04 2.03 2.02 1pmoA1 PRO 320 HG3 -0.06 0.09 0.11 -0.04 2.03 2.13 1pmoA1 PRO 320 HD2 -0.07 0.08 0.24 -0.04 3.68 3.89 1pmoA1 PRO 320 HD3 -0.04 0.17 0.20 -0.04 3.65 3.93 1pmoA1 ALA 321 H -0.05 0.51 0.30 -0.55 8.40 8.61 1pmoA1 ALA 321 HA 0.07 0.17 0.79 -0.75 4.34 4.61 1pmoA1 ALA 321 HB3 0.07 0.01 -0.02 -0.04 1.41 1.43 1pmoA1 GLY 322 H -0.04 0.19 -0.12 -0.55 8.43 7.92 1pmoA1 GLY 322 HA2 -0.01 0.08 0.35 -0.51 4.01 3.92 1pmoA1 GLY 322 HA3 -0.03 0.13 0.26 -0.51 4.01 3.86 1pmoA1 GLN 323 H -0.05 0.21 -0.23 -0.55 8.47 7.85 1pmoA1 GLN 323 HA -0.02 0.07 0.38 -0.75 4.36 4.05 1pmoA1 GLN 323 HB2 -0.11 0.09 -0.03 -0.04 2.15 2.06 1pmoA1 GLN 323 HB3 -0.06 -0.01 -0.22 -0.04 2.02 1.69 1pmoA1 GLN 323 HG2 -0.04 0.24 -0.42 -0.04 2.40 2.14 1pmoA1 GLN 323 HG3 -0.04 -0.11 -0.15 -0.04 2.39 2.05 1pmoA1 GLN 323 HE21 -0.07 -0.10 0.06 -0.04 6.97 6.82 1pmoA1 GLN 323 HE22 -0.05 0.55 0.16 -0.04 7.69 8.31 1pmoA1 VAL 324 H -0.01 0.18 -0.27 -0.55 8.24 7.59 1pmoA1 VAL 324 HA 0.16 0.05 0.38 -0.75 4.13 3.97 1pmoA1 VAL 324 HB 0.14 0.15 0.12 -0.04 2.12 2.48 1pmoA1 VAL 324 HG13 0.30 0.00 -0.15 -0.04 0.97 1.08 1pmoA1 VAL 324 HG23 0.03 0.00 0.05 -0.04 0.95 1.00 1pmoA1 ILE 325 H 0.07 0.42 -0.18 -0.55 8.25 8.01 1pmoA1 ILE 325 HA 0.15 0.03 0.38 -0.75 4.18 3.98 1pmoA1 ILE 325 HB 0.05 0.12 0.13 -0.04 1.89 2.15 1pmoA1 ILE 325 HG12 0.07 -0.03 0.00 -0.04 1.49 1.49 1pmoA1 ILE 325 HG13 0.07 0.01 0.03 -0.04 1.21 1.28 1pmoA1 ILE 325 HG23 0.08 -0.01 -0.13 -0.04 0.93 0.83 1pmoA1 ILE 325 HD13 0.03 -0.02 -0.11 -0.04 0.88 0.73 1pmoA1 ALA 326 H 0.05 0.60 -0.14 -0.55 8.40 8.37 1pmoA1 ALA 326 HA 0.09 -0.02 0.41 -0.75 4.34 4.07 1pmoA1 ALA 326 HB3 0.02 0.02 0.09 -0.04 1.41 1.50 1pmoA1 GLN 327 H 0.07 0.59 -0.26 -0.55 8.47 8.33 1pmoA1 GLN 327 HA -0.06 0.06 0.41 -0.75 4.36 4.01 1pmoA1 GLN 327 HB2 0.11 -0.04 0.06 -0.04 2.15 2.24 1pmoA1 GLN 327 HB3 0.17 0.14 0.18 -0.04 2.02 2.46 1pmoA1 GLN 327 HG2 0.33 -0.04 -0.08 -0.04 2.40 2.57 1pmoA1 GLN 327 HG3 -1.08 -0.01 -0.25 -0.04 2.39 1.00 1pmoA1 GLN 327 HE21 -0.06 0.50 0.08 -0.04 6.97 7.44 1pmoA1 GLN 327 HE22 -0.49 -0.13 0.12 -0.04 7.69 7.15 1pmoA1 TYR 328 H 0.16 0.54 -0.18 -0.55 8.29 8.26 1pmoA1 TYR 328 HA -0.12 0.01 0.42 -0.75 4.56 4.11 1pmoA1 TYR 328 HB2 0.06 0.05 0.09 -0.04 3.06 3.22 1pmoA1 TYR 328 HB3 0.07 0.16 0.15 -0.04 2.98 3.32 1pmoA1 TYR 328 HD2 0.11 0.01 -0.02 -0.04 7.15 7.21 1pmoA1 TYR 328 HE2 0.08 0.00 -0.04 -0.04 6.85 6.86 1pmoA1 TYR 329 H 0.23 0.45 -0.23 -0.55 8.29 8.18 1pmoA1 TYR 329 HA -0.08 -0.01 0.36 -0.75 4.56 4.08 1pmoA1 TYR 329 HB2 0.04 -0.02 0.08 -0.04 3.06 3.12 1pmoA1 TYR 329 HB3 0.02 0.23 0.19 -0.04 2.98 3.38 1pmoA1 TYR 329 HD2 0.02 0.08 -0.05 -0.04 7.15 7.16 1pmoA1 TYR 329 HE2 0.04 -0.01 -0.06 -0.04 6.85 6.78 1pmoA1 GLU 330 H 0.05 0.45 -0.27 -0.55 8.60 8.29 1pmoA1 GLU 330 HA -0.20 -0.03 0.40 -0.75 4.29 3.70 1pmoA1 GLU 330 HB2 0.06 0.17 0.13 -0.04 2.09 2.40 1pmoA1 GLU 330 HB3 0.09 -0.02 0.00 -0.04 1.99 2.02 1pmoA1 GLU 330 HG2 0.15 0.18 0.05 -0.04 2.34 2.68 1pmoA1 GLU 330 HG3 0.08 0.08 -0.18 -0.04 2.34 2.28 1pmoA1 PHE 331 H 0.04 0.50 -0.11 -0.55 8.34 8.21 1pmoA1 PHE 331 HA 0.13 -0.02 0.41 -0.75 4.62 4.39 1pmoA1 PHE 331 HB2 -0.06 0.10 0.20 -0.04 3.15 3.35 1pmoA1 PHE 331 HB3 -0.04 -0.05 -0.00 -0.04 3.06 2.92 1pmoA1 PHE 331 HD2 0.06 -0.05 -0.06 -0.04 7.28 7.19 1pmoA1 PHE 331 HE2 -0.31 0.03 -0.02 -0.04 7.38 7.03 1pmoA1 PHE 331 HZ -0.22 -0.06 -0.08 -0.04 7.32 6.92 1pmoA1 LEU 332 H -0.15 0.68 -0.11 -0.55 8.37 8.25 1pmoA1 LEU 332 HA -0.10 0.01 0.39 -0.75 4.35 3.90 1pmoA1 LEU 332 HB2 -0.31 0.13 0.15 -0.04 1.64 1.56 1pmoA1 LEU 332 HB3 -0.16 -0.02 -0.09 -0.04 1.64 1.32 1pmoA1 LEU 332 HG -0.94 0.00 -0.01 -0.04 1.64 0.65 1pmoA1 LEU 332 HD13 -0.11 -0.02 -0.05 -0.04 0.93 0.71 1pmoA1 LEU 332 HD23 -0.09 -0.01 0.00 -0.04 0.89 0.75 1pmoA1 ARG 333 H -0.26 0.60 -0.03 -0.55 8.46 8.21 1pmoA1 ARG 333 HA -0.12 0.05 0.49 -0.75 4.34 4.01 1pmoA1 ARG 333 HB2 -0.20 -0.08 0.09 -0.04 1.90 1.66 1pmoA1 ARG 333 HB3 -0.51 0.01 0.12 -0.04 1.80 1.37 1pmoA1 ARG 333 HG2 -0.32 0.14 0.13 -0.04 1.67 1.58 1pmoA1 ARG 333 HG3 -0.20 -0.04 -0.25 -0.04 1.67 1.13 1pmoA1 ARG 333 HD2 -0.35 -0.09 -0.04 -0.04 3.22 2.70 1pmoA1 ARG 333 HD3 -1.62 0.02 -0.14 -0.04 3.22 1.43 1pmoA1 LEU 334 H -0.05 0.44 -0.20 -0.55 8.37 8.01 1pmoA1 LEU 334 HA -0.07 0.14 0.98 -0.75 4.35 4.65 1pmoA1 LEU 334 HB2 -0.02 0.19 0.15 -0.04 1.64 1.93 1pmoA1 LEU 334 HB3 -0.15 -0.19 -0.07 -0.04 1.64 1.20 1pmoA1 LEU 334 HG -0.19 -0.03 -0.08 -0.04 1.64 1.30 1pmoA1 LEU 334 HD13 -0.62 -0.00 -0.08 -0.04 0.93 0.19 1pmoA1 LEU 334 HD23 -0.17 -0.00 -0.08 -0.04 0.89 0.60 1pmoA1 GLY 335 H 0.13 0.40 0.16 -0.55 8.43 8.57 1pmoA1 GLY 335 HA2 0.03 0.13 0.40 -0.51 4.01 4.06 1pmoA1 GLY 335 HA3 0.03 0.05 0.49 -0.51 4.01 4.08 1pmoA1 ARG 336 H 0.06 0.18 0.18 -0.55 8.46 8.33 1pmoA1 ARG 336 HA 0.22 0.10 0.40 -0.75 4.34 4.30 1pmoA1 ARG 336 HB2 0.09 -0.05 0.16 -0.04 1.90 2.06 1pmoA1 ARG 336 HB3 0.20 0.08 0.03 -0.04 1.80 2.07 1pmoA1 ARG 336 HG2 0.24 0.06 0.03 -0.04 1.67 1.97 1pmoA1 ARG 336 HG3 0.08 -0.05 0.09 -0.04 1.67 1.75 1pmoA1 ARG 336 HD2 0.04 -0.04 0.04 -0.04 3.22 3.22 1pmoA1 ARG 336 HD3 0.07 0.06 0.03 -0.04 3.22 3.35 1pmoA1 GLU 337 H 0.05 0.08 -0.06 -0.55 8.60 8.12 1pmoA1 GLU 337 HA 0.05 0.06 0.39 -0.75 4.29 4.04 1pmoA1 GLU 337 HB2 0.03 -0.03 0.14 -0.04 2.09 2.19 1pmoA1 GLU 337 HB3 0.01 0.12 0.14 -0.04 1.99 2.22 1pmoA1 GLU 337 HG2 0.01 -0.01 -0.14 -0.04 2.34 2.16 1pmoA1 GLU 337 HG3 0.02 -0.02 0.04 -0.04 2.34 2.35 1pmoA1 GLY 338 H 0.00 0.60 -0.21 -0.55 8.43 8.27 1pmoA1 GLY 338 HA2 -0.05 -0.00 0.46 -0.51 4.01 3.91 1pmoA1 GLY 338 HA3 -0.08 0.08 0.33 -0.51 4.01 3.84 1pmoA1 TYR 339 H -0.01 0.65 -0.19 -0.55 8.29 8.19 1pmoA1 TYR 339 HA -0.24 -0.01 0.42 -0.75 4.56 3.97 1pmoA1 TYR 339 HB2 -1.11 0.11 0.10 -0.04 3.06 2.12 1pmoA1 TYR 339 HB3 -1.90 0.00 -0.06 -0.04 2.98 0.98 1pmoA1 TYR 339 HD2 -0.20 0.13 0.01 -0.04 7.15 7.05 1pmoA1 TYR 339 HE2 0.11 0.07 -0.10 -0.04 6.85 6.88 1pmoA1 THR 340 H -0.02 0.60 -0.25 -0.55 8.28 8.05 1pmoA1 THR 340 HA 0.19 -0.01 0.34 -0.75 4.39 4.15 1pmoA1 THR 340 HB 0.08 0.10 0.14 -0.04 4.32 4.60 1pmoA1 THR 340 HG23 0.11 -0.02 -0.08 -0.04 1.22 1.20 1pmoA1 LYS 341 H -0.00 0.40 -0.17 -0.55 8.42 8.09 1pmoA1 LYS 341 HA 0.02 0.02 0.49 -0.75 4.32 4.10 1pmoA1 LYS 341 HB2 -0.03 0.13 0.19 -0.04 1.87 2.12 1pmoA1 LYS 341 HB3 -0.02 -0.07 0.04 -0.04 1.79 1.69 1pmoA1 LYS 341 HG2 0.00 -0.06 0.05 -0.04 1.46 1.41 1pmoA1 LYS 341 HG3 0.01 0.02 0.06 -0.04 1.46 1.52 1pmoA1 LYS 341 HD2 0.00 -0.04 0.01 -0.04 1.69 1.62 1pmoA1 LYS 341 HD3 -0.01 0.11 -0.00 -0.04 1.68 1.73 1pmoA1 LYS 341 HE2 -0.02 -0.01 0.02 -0.04 2.99 2.93 1pmoA1 LYS 341 HE3 -0.01 -0.04 0.01 -0.04 2.99 2.92 1pmoA1 VAL 342 H -0.07 0.58 -0.08 -0.55 8.24 8.12 1pmoA1 VAL 342 HA -0.07 -0.02 0.43 -0.75 4.13 3.72 1pmoA1 VAL 342 HB -0.18 0.11 0.19 -0.04 2.12 2.20 1pmoA1 VAL 342 HG13 -0.11 -0.02 -0.10 -0.04 0.97 0.69 1pmoA1 VAL 342 HG23 -0.20 0.05 0.03 -0.04 0.95 0.80 1pmoA1 GLN 343 H 0.06 0.77 0.02 -0.55 8.47 8.76 1pmoA1 GLN 343 HA 0.15 -0.01 0.50 -0.75 4.36 4.26 1pmoA1 GLN 343 HB2 0.22 0.34 0.24 -0.04 2.15 2.91 1pmoA1 GLN 343 HB3 0.34 -0.05 0.04 -0.04 2.02 2.31 1pmoA1 GLN 343 HG2 0.47 0.12 0.19 -0.04 2.40 3.14 1pmoA1 GLN 343 HG3 0.27 -0.12 0.14 -0.04 2.39 2.65 1pmoA1 GLN 343 HE21 0.45 0.14 0.17 -0.04 6.97 7.69 1pmoA1 GLN 343 HE22 0.61 0.38 0.22 -0.04 7.69 8.87 1pmoA1 ASN 344 H 0.14 0.62 -0.14 -0.55 8.53 8.60 1pmoA1 ASN 344 HA 0.28 -0.01 0.45 -0.75 4.76 4.72 1pmoA1 ASN 344 HB2 0.08 0.21 0.24 -0.04 2.88 3.36 1pmoA1 ASN 344 HB3 0.07 -0.08 0.02 -0.04 2.79 2.76 1pmoA1 ASN 344 HD21 0.06 -0.01 0.05 -0.04 7.03 7.09 1pmoA1 ASN 344 HD22 0.06 -0.02 -0.02 -0.04 7.74 7.73 1pmoA1 ALA 345 H 0.05 0.48 -0.34 -0.55 8.40 8.05 1pmoA1 ALA 345 HA 0.02 -0.02 0.44 -0.75 4.34 4.03 1pmoA1 ALA 345 HB3 -0.02 0.05 0.13 -0.04 1.41 1.53 1pmoA1 SER 346 H 0.05 0.43 -0.18 -0.55 8.46 8.21 1pmoA1 SER 346 HA 0.03 0.02 0.47 -0.75 4.49 4.25 1pmoA1 SER 346 HB2 0.01 0.14 0.21 -0.04 3.95 4.27 1pmoA1 SER 346 HB3 0.03 0.16 0.07 -0.04 3.93 4.15 1pmoA1 TYR 347 H 0.13 0.49 -0.07 -0.55 8.29 8.28 1pmoA1 TYR 347 HA 0.02 0.00 0.50 -0.75 4.56 4.34 1pmoA1 TYR 347 HB2 0.03 0.08 0.21 -0.04 3.06 3.34 1pmoA1 TYR 347 HB3 0.01 -0.01 0.06 -0.04 2.98 3.01 1pmoA1 TYR 347 HD2 0.01 0.17 -0.19 -0.04 7.15 7.10 1pmoA1 TYR 347 HE2 -0.06 0.02 -0.36 -0.04 6.85 6.42 1pmoA1 GLN 348 H 0.11 0.51 -0.22 -0.55 8.47 8.32 1pmoA1 GLN 348 HA 0.07 0.03 0.47 -0.75 4.36 4.19 1pmoA1 GLN 348 HB2 0.02 0.11 0.17 -0.04 2.15 2.40 1pmoA1 GLN 348 HB3 0.01 -0.08 0.06 -0.04 2.02 1.97 1pmoA1 GLN 348 HG2 0.04 -0.06 0.04 -0.04 2.40 2.38 1pmoA1 GLN 348 HG3 0.07 0.40 0.12 -0.04 2.39 2.94 1pmoA1 GLN 348 HE21 0.00 -0.03 -0.01 -0.04 6.97 6.89 1pmoA1 GLN 348 HE22 0.01 -0.00 -0.00 -0.04 7.69 7.66 1pmoA1 VAL 349 H 0.04 0.41 -0.18 -0.55 8.24 7.96 1pmoA1 VAL 349 HA 0.02 -0.03 0.43 -0.75 4.13 3.79 1pmoA1 VAL 349 HB 0.04 0.17 0.18 -0.04 2.12 2.47 1pmoA1 VAL 349 HG13 -0.10 0.01 -0.18 -0.04 0.97 0.66 1pmoA1 VAL 349 HG23 -0.10 0.06 0.05 -0.04 0.95 0.92 1pmoA1 ALA 350 H 0.07 0.62 -0.08 -0.55 8.40 8.47 1pmoA1 ALA 350 HA 0.09 -0.01 0.26 -0.75 4.34 3.93 1pmoA1 ALA 350 HB3 0.05 0.05 -0.06 -0.04 1.41 1.41 1pmoA1 ALA 351 H 0.09 0.69 -0.07 -0.55 8.40 8.57 1pmoA1 ALA 351 HA 0.01 0.19 0.44 -0.75 4.34 4.23 1pmoA1 ALA 351 HB3 0.05 0.01 0.11 -0.04 1.41 1.54 1pmoA1 TYR 352 H 0.15 0.48 -0.36 -0.55 8.29 8.01 1pmoA1 TYR 352 HA -0.05 -0.01 0.45 -0.75 4.56 4.19 1pmoA1 TYR 352 HB2 -0.04 0.03 0.13 -0.04 3.06 3.14 1pmoA1 TYR 352 HB3 -0.04 0.14 0.20 -0.04 2.98 3.24 1pmoA1 TYR 352 HD2 -0.06 0.02 -0.05 -0.04 7.15 7.02 1pmoA1 TYR 352 HE2 -0.05 -0.01 -0.10 -0.04 6.85 6.64 1pmoA1 LEU 353 H 0.06 0.63 -0.07 -0.55 8.37 8.45 1pmoA1 LEU 353 HA -0.26 -0.02 0.40 -0.75 4.35 3.72 1pmoA1 LEU 353 HB2 0.04 0.14 0.11 -0.04 1.64 1.88 1pmoA1 LEU 353 HB3 -0.04 -0.06 -0.06 -0.04 1.64 1.44 1pmoA1 LEU 353 HG 0.12 0.09 0.01 -0.04 1.64 1.82 1pmoA1 LEU 353 HD13 0.26 -0.02 -0.11 -0.04 0.93 1.02 1pmoA1 LEU 353 HD23 -0.02 -0.02 -0.02 -0.04 0.89 0.78 1pmoA1 ALA 354 H -0.06 0.67 -0.17 -0.55 8.40 8.28 1pmoA1 ALA 354 HA -0.05 -0.03 0.38 -0.75 4.34 3.89 1pmoA1 ALA 354 HB3 -0.15 0.02 0.11 -0.04 1.41 1.35 1pmoA1 ASP 355 H -0.19 0.58 -0.08 -0.55 8.40 8.16 1pmoA1 ASP 355 HA -0.26 0.00 0.39 -0.75 4.63 4.01 1pmoA1 ASP 355 HB2 -0.14 -0.00 0.13 -0.04 2.71 2.66 1pmoA1 ASP 355 HB3 -0.17 0.10 0.14 -0.04 2.70 2.72 1pmoA1 GLU 356 H -0.35 0.50 -0.25 -0.55 8.60 7.95 1pmoA1 GLU 356 HA -0.23 0.04 0.49 -0.75 4.29 3.84 1pmoA1 GLU 356 HB2 -0.74 0.26 0.14 -0.04 2.09 1.70 1pmoA1 GLU 356 HB3 -0.39 0.01 0.03 -0.04 1.99 1.60 1pmoA1 GLU 356 HG2 -0.41 -0.05 -0.03 -0.04 2.34 1.81 1pmoA1 GLU 356 HG3 -0.21 -0.02 -0.03 -0.04 2.34 2.04 1pmoA1 ILE 357 H -0.25 0.80 -0.01 -0.55 8.25 8.24 1pmoA1 ILE 357 HA -0.30 0.02 0.42 -0.75 4.18 3.56 1pmoA1 ILE 357 HB -0.22 0.11 0.09 -0.04 1.89 1.82 1pmoA1 ILE 357 HG12 -0.73 -0.06 -0.03 -0.04 1.49 0.63 1pmoA1 ILE 357 HG13 -0.33 0.16 0.07 -0.04 1.21 1.07 1pmoA1 ILE 357 HG23 -0.72 -0.03 -0.19 -0.04 0.93 -0.04 1pmoA1 ILE 357 HD13 -0.29 -0.03 -0.13 -0.04 0.88 0.39 1pmoA1 ALA 358 H -0.09 0.51 -0.26 -0.55 8.40 8.01 1pmoA1 ALA 358 HA 0.43 -0.02 0.36 -0.75 4.34 4.36 1pmoA1 ALA 358 HB3 -0.23 0.04 0.08 -0.04 1.41 1.26 1pmoA1 LYS 359 H -0.06 0.32 -0.58 -0.55 8.42 7.55 1pmoA1 LYS 359 HA -0.03 0.07 0.57 -0.75 4.32 4.18 1pmoA1 LYS 359 HB2 -0.06 0.11 0.04 -0.04 1.87 1.92 1pmoA1 LYS 359 HB3 -0.04 -0.09 0.14 -0.04 1.79 1.76 1pmoA1 LYS 359 HG2 -0.06 -0.08 0.01 -0.04 1.46 1.30 1pmoA1 LYS 359 HG3 -0.09 0.27 0.14 -0.04 1.46 1.73 1pmoA1 LYS 359 HD2 -0.08 0.00 0.05 -0.04 1.69 1.62 1pmoA1 LYS 359 HD3 -0.05 -0.07 0.03 -0.04 1.68 1.55 1pmoA1 LYS 359 HE2 -0.07 -0.04 -0.00 -0.04 2.99 2.84 1pmoA1 LYS 359 HE3 -0.10 0.09 -0.08 -0.04 2.99 2.85 1pmoA1 LEU 360 H 0.03 0.56 -0.30 -0.55 8.37 8.10 1pmoA1 LEU 360 HA 0.02 0.18 0.92 -0.75 4.35 4.71 1pmoA1 LEU 360 HB2 0.15 0.07 0.05 -0.04 1.64 1.86 1pmoA1 LEU 360 HB3 0.17 -0.07 0.09 -0.04 1.64 1.79 1pmoA1 LEU 360 HG -0.05 0.13 -0.06 -0.04 1.64 1.62 1pmoA1 LEU 360 HD13 -0.13 -0.04 -0.06 -0.04 0.93 0.66 1pmoA1 LEU 360 HD23 0.02 0.00 -0.09 -0.04 0.89 0.79 1pmoA1 GLY 361 H -0.20 0.35 -0.06 -0.55 8.43 7.97 1pmoA1 GLY 361 HA2 -0.22 0.12 0.42 -0.51 4.01 3.83 1pmoA1 GLY 361 HA3 -0.66 -0.00 0.23 -0.51 4.01 3.06 1pmoA1 PRO 362 HA -0.13 0.13 0.54 -0.51 4.44 4.47 1pmoA1 PRO 362 HB2 -0.07 -0.03 0.17 -0.04 2.28 2.30 1pmoA1 PRO 362 HB3 -0.10 0.08 0.12 -0.04 2.02 2.07 1pmoA1 PRO 362 HG2 -0.13 -0.09 0.13 -0.04 2.03 1.89 1pmoA1 PRO 362 HG3 -0.13 0.13 0.04 -0.04 2.03 2.03 1pmoA1 PRO 362 HD2 -0.29 0.09 0.14 -0.04 3.68 3.58 1pmoA1 PRO 362 HD3 -0.18 0.18 0.16 -0.04 3.65 3.77 1pmoA1 TYR 363 H -0.06 0.48 0.25 -0.55 8.29 8.40 1pmoA1 TYR 363 HA 0.01 0.18 1.14 -0.75 4.56 5.13 1pmoA1 TYR 363 HB2 -0.09 0.03 -0.06 -0.04 3.06 2.89 1pmoA1 TYR 363 HB3 -0.34 -0.03 -0.12 -0.04 2.98 2.45 1pmoA1 TYR 363 HD2 0.01 0.04 -0.31 -0.04 7.15 6.86 1pmoA1 TYR 363 HE2 0.14 0.04 -0.19 -0.04 6.85 6.80 1pmoA1 GLU 364 H 0.08 0.75 0.26 -0.55 8.60 9.16 1pmoA1 GLU 364 HA 0.16 0.13 0.79 -0.75 4.29 4.62 1pmoA1 GLU 364 HB2 0.06 -0.02 -0.07 -0.04 2.09 2.01 1pmoA1 GLU 364 HB3 0.03 -0.03 0.03 -0.04 1.99 1.98 1pmoA1 GLU 364 HG2 0.06 0.04 -0.23 -0.04 2.34 2.18 1pmoA1 GLU 364 HG3 0.07 0.04 0.01 -0.04 2.34 2.42 1pmoA1 PHE 365 H 0.43 0.19 0.12 -0.55 8.34 8.52 1pmoA1 PHE 365 HA 0.13 0.16 1.07 -0.75 4.62 5.23 1pmoA1 PHE 365 HB2 0.04 -0.02 0.06 -0.04 3.15 3.19 1pmoA1 PHE 365 HB3 0.05 -0.01 -0.09 -0.04 3.06 2.97 1pmoA1 PHE 365 HD2 0.02 0.03 -0.08 -0.04 7.28 7.21 1pmoA1 PHE 365 HE2 -0.17 0.04 -0.06 -0.04 7.38 7.16 1pmoA1 PHE 365 HZ -0.27 -0.01 -0.21 -0.04 7.32 6.79 1pmoA1 ILE 366 H 0.14 0.75 0.42 -0.55 8.25 9.01 1pmoA1 ILE 366 HA 0.13 0.18 0.92 -0.75 4.18 4.65 1pmoA1 ILE 366 HB 0.07 -0.05 0.03 -0.04 1.89 1.91 1pmoA1 ILE 366 HG12 0.10 0.07 -0.13 -0.04 1.49 1.50 1pmoA1 ILE 366 HG13 0.19 -0.03 -0.27 -0.04 1.21 1.06 1pmoA1 ILE 366 HG23 0.01 0.04 -0.19 -0.04 0.93 0.75 1pmoA1 ILE 366 HD13 0.11 -0.04 -0.10 -0.04 0.88 0.81 1pmoA1 CYS 367 H 0.19 0.42 0.28 -0.55 8.50 8.84 1pmoA1 CYS 367 HA 0.08 0.08 0.68 -0.75 4.58 4.66 1pmoA1 CYS 367 HB2 0.08 -0.01 -0.22 -0.04 2.97 2.77 1pmoA1 CYS 367 HB3 0.08 -0.02 0.05 -0.04 2.97 3.04 1pmoA1 THR 368 H 0.05 0.09 0.08 -0.55 8.28 7.96 1pmoA1 THR 368 HA 0.09 0.27 1.11 -0.75 4.39 5.10 1pmoA1 THR 368 HB -0.10 0.05 0.17 -0.04 4.32 4.39 1pmoA1 THR 368 HG23 -0.10 0.01 -0.17 -0.04 1.22 0.92 1pmoA1 GLY 369 H 0.04 0.14 0.00 -0.55 8.43 8.07 1pmoA1 GLY 369 HA2 0.07 0.12 0.34 -0.51 4.01 4.03 1pmoA1 GLY 369 HA3 0.08 0.03 0.30 -0.51 4.01 3.91 1pmoA1 ARG 370 H 0.03 -0.05 -0.14 -0.55 8.46 7.74 1pmoA1 ARG 370 HA -0.01 0.26 0.69 -0.75 4.34 4.53 1pmoA1 ARG 370 HB2 -0.00 -0.09 0.09 -0.04 1.90 1.85 1pmoA1 ARG 370 HB3 -0.02 -0.06 0.01 -0.04 1.80 1.69 1pmoA1 ARG 370 HG2 -0.01 0.07 -0.02 -0.04 1.67 1.67 1pmoA1 ARG 370 HG3 -0.00 0.06 -0.19 -0.04 1.67 1.50 1pmoA1 ARG 370 HD2 -0.02 0.06 -0.03 -0.04 3.22 3.19 1pmoA1 ARG 370 HD3 0.00 -0.06 -0.03 -0.04 3.22 3.09 1pmoA1 PRO 371 HA -0.74 0.18 0.34 -0.51 4.44 3.72 1pmoA1 PRO 371 HB2 -0.23 0.02 0.02 -0.04 2.28 2.06 1pmoA1 PRO 371 HB3 -0.55 0.05 0.02 -0.04 2.02 1.50 1pmoA1 PRO 371 HG2 -0.27 0.06 0.10 -0.04 2.03 1.87 1pmoA1 PRO 371 HG3 -0.98 0.06 0.08 -0.04 2.03 1.15 1pmoA1 PRO 371 HD2 -0.13 0.04 0.21 -0.04 3.68 3.76 1pmoA1 PRO 371 HD3 -0.12 0.31 0.34 -0.04 3.65 4.13 1pmoA1 ASP 372 H -0.06 0.07 -0.26 -0.55 8.40 7.61 1pmoA1 ASP 372 HA 0.10 0.14 0.49 -0.75 4.63 4.61 1pmoA1 ASP 372 HB2 0.03 -0.03 -0.04 -0.04 2.71 2.62 1pmoA1 ASP 372 HB3 0.05 0.01 0.03 -0.04 2.70 2.75 1pmoA1 GLU 373 H -0.00 0.29 -0.30 -0.55 8.60 8.03 1pmoA1 GLU 373 HA 0.26 0.20 0.97 -0.75 4.29 4.97 1pmoA1 GLU 373 HB2 -0.00 -0.02 0.09 -0.04 2.09 2.11 1pmoA1 GLU 373 HB3 -0.01 -0.03 0.05 -0.04 1.99 1.96 1pmoA1 GLU 373 HG2 0.13 0.03 0.02 -0.04 2.34 2.49 1pmoA1 GLU 373 HG3 0.08 -0.04 -0.18 -0.04 2.34 2.16 1pmoA1 GLY 374 H -0.27 0.47 0.00 -0.55 8.43 8.09 1pmoA1 GLY 374 HA2 -2.62 -0.05 0.28 -0.51 4.01 1.11 1pmoA1 GLY 374 HA3 -0.72 0.10 0.54 -0.51 4.01 3.42 1pmoA1 ILE 375 H -0.46 0.51 0.19 -0.55 8.25 7.94 1pmoA1 ILE 375 HA -0.27 0.16 0.59 -0.75 4.18 3.91 1pmoA1 ILE 375 HB -0.41 0.07 0.02 -0.04 1.89 1.52 1pmoA1 ILE 375 HG12 -0.17 0.21 0.14 -0.04 1.49 1.63 1pmoA1 ILE 375 HG13 -0.11 -0.00 -0.41 -0.04 1.21 0.65 1pmoA1 ILE 375 HG23 -0.26 -0.02 -0.10 -0.04 0.93 0.50 1pmoA1 ILE 375 HD13 0.18 -0.01 -0.16 -0.04 0.88 0.85 1pmoA1 PRO 376 HA -0.24 0.09 0.47 -0.51 4.44 4.25 1pmoA1 PRO 376 HB2 -0.06 0.18 0.29 -0.04 2.28 2.64 1pmoA1 PRO 376 HB3 -0.30 0.06 -0.18 -0.04 2.02 1.55 1pmoA1 PRO 376 HG2 -0.47 0.05 0.10 -0.04 2.03 1.66 1pmoA1 PRO 376 HG3 -2.01 0.05 -0.00 -0.04 2.03 0.03 1pmoA1 PRO 376 HD2 -0.82 0.08 0.12 -0.04 3.68 3.02 1pmoA1 PRO 376 HD3 -0.83 0.08 0.16 -0.04 3.65 3.03 1pmoA1 ALA 377 H -0.05 0.49 0.23 -0.55 8.40 8.53 1pmoA1 ALA 377 HA -0.01 0.27 0.87 -0.75 4.34 4.72 1pmoA1 ALA 377 HB3 -0.04 -0.01 -0.18 -0.04 1.41 1.14 1pmoA1 VAL 378 H 0.04 0.67 0.31 -0.55 8.24 8.71 1pmoA1 VAL 378 HA 0.13 0.23 0.89 -0.75 4.13 4.63 1pmoA1 VAL 378 HB 0.14 -0.06 0.10 -0.04 2.12 2.26 1pmoA1 VAL 378 HG13 0.23 -0.00 -0.10 -0.04 0.97 1.06 1pmoA1 VAL 378 HG23 0.07 0.01 -0.20 -0.04 0.95 0.78 1pmoA1 CYS 379 H 0.20 0.58 0.35 -0.55 8.50 9.08 1pmoA1 CYS 379 HA -0.02 0.46 1.12 -0.75 4.58 5.38 1pmoA1 CYS 379 HB2 0.05 0.15 -0.07 -0.04 2.97 3.06 1pmoA1 CYS 379 HB3 0.08 -0.20 0.15 -0.04 2.97 2.96 1pmoA1 PHE 380 H -0.45 0.58 0.40 -0.55 8.34 8.32 1pmoA1 PHE 380 HA -0.26 0.11 0.98 -0.75 4.62 4.69 1pmoA1 PHE 380 HB2 -0.86 0.06 -0.03 -0.04 3.15 2.28 1pmoA1 PHE 380 HB3 -1.15 -0.02 -0.20 -0.04 3.06 1.66 1pmoA1 PHE 380 HD2 -0.55 -0.03 -0.30 -0.04 7.28 6.36 1pmoA1 PHE 380 HE2 -0.53 0.01 -0.20 -0.04 7.38 6.61 1pmoA1 PHE 380 HZ -0.12 0.01 -0.15 -0.04 7.32 7.02 1pmoA1 LYS 381 H -0.07 0.63 0.39 -0.55 8.42 8.82 1pmoA1 LYS 381 HA -0.25 0.17 0.91 -0.75 4.32 4.40 1pmoA1 LYS 381 HB2 -0.10 0.03 0.20 -0.04 1.87 1.95 1pmoA1 LYS 381 HB3 -0.15 -0.04 -0.08 -0.04 1.79 1.48 1pmoA1 LYS 381 HG2 -0.04 0.07 0.03 -0.04 1.46 1.48 1pmoA1 LYS 381 HG3 -0.02 0.08 -0.30 -0.04 1.46 1.18 1pmoA1 LYS 381 HD2 -0.06 -0.05 -0.10 -0.04 1.69 1.45 1pmoA1 LYS 381 HD3 -0.02 -0.05 -0.08 -0.04 1.68 1.49 1pmoA1 LYS 381 HE2 -0.05 -0.00 0.01 -0.04 2.99 2.90 1pmoA1 LYS 381 HE3 -0.04 -0.08 -0.03 -0.04 2.99 2.81 1pmoA1 LEU 382 H -0.02 0.12 0.21 -0.55 8.37 8.13 1pmoA1 LEU 382 HA 0.23 0.23 0.71 -0.75 4.35 4.77 1pmoA1 LEU 382 HB2 0.01 -0.09 0.15 -0.04 1.64 1.67 1pmoA1 LEU 382 HB3 0.02 0.10 0.07 -0.04 1.64 1.79 1pmoA1 LEU 382 HG 0.13 -0.09 -0.01 -0.04 1.64 1.64 1pmoA1 LEU 382 HD13 0.01 -0.03 0.08 -0.04 0.93 0.95 1pmoA1 LEU 382 HD23 0.27 0.03 -0.08 -0.04 0.89 1.07 1pmoA1 LYS 383 H 0.05 0.71 0.23 -0.55 8.42 8.86 1pmoA1 LYS 383 HA 0.03 -0.06 0.32 -0.75 4.32 3.85 1pmoA1 LYS 383 HB2 -0.01 0.00 -0.06 -0.04 1.87 1.77 1pmoA1 LYS 383 HB3 0.01 0.04 -0.07 -0.04 1.79 1.73 1pmoA1 LYS 383 HG2 0.05 -0.03 -0.32 -0.04 1.46 1.11 1pmoA1 LYS 383 HG3 0.03 0.11 -0.73 -0.04 1.46 0.83 1pmoA1 LYS 383 HD2 -0.02 -0.01 -0.06 -0.04 1.69 1.57 1pmoA1 LYS 383 HD3 0.01 0.00 -0.07 -0.04 1.68 1.58 1pmoA1 LYS 383 HE2 0.05 0.04 -0.07 -0.04 2.99 2.98 1pmoA1 LYS 383 HE3 0.02 -0.03 -0.02 -0.04 2.99 2.92 1pmoA1 ASP 384 H 0.00 0.04 0.12 -0.55 8.40 8.02 1pmoA1 ASP 384 HA -0.01 -0.03 0.38 -0.75 4.63 4.21 1pmoA1 ASP 384 HB2 -0.00 0.01 0.11 -0.04 2.71 2.79 1pmoA1 ASP 384 HB3 -0.01 -0.00 0.05 -0.04 2.70 2.69 1pmoA1 GLY 385 H -0.01 0.02 0.18 -0.55 8.43 8.07 1pmoA1 GLY 385 HA2 -0.02 -0.10 0.44 -0.51 4.01 3.81 1pmoA1 GLY 385 HA3 -0.01 0.03 0.35 -0.51 4.01 3.87 1pmoA1 GLU 386 H -0.04 -0.29 0.19 -0.55 8.60 7.92 1pmoA1 GLU 386 HA -0.04 0.14 0.52 -0.75 4.29 4.16 1pmoA1 GLU 386 HB2 -0.04 0.05 -0.12 -0.04 2.09 1.94 1pmoA1 GLU 386 HB3 -0.06 -0.04 0.07 -0.04 1.99 1.93 1pmoA1 GLU 386 HG2 -0.02 0.33 -0.52 -0.04 2.34 2.10 1pmoA1 GLU 386 HG3 -0.03 -0.12 -0.09 -0.04 2.34 2.06 1pmoA1 ASP 387 H -0.05 -0.24 0.19 -0.55 8.40 7.75 1pmoA1 ASP 387 HA -0.10 0.01 0.46 -0.75 4.63 4.24 1pmoA1 ASP 387 HB2 -0.04 -0.03 0.15 -0.04 2.71 2.74 1pmoA1 ASP 387 HB3 -0.05 0.07 0.05 -0.04 2.70 2.74 1pmoA1 PRO 388 HA -0.14 0.20 0.63 -0.51 4.44 4.62 1pmoA1 PRO 388 HB2 -0.38 0.06 0.09 -0.04 2.28 2.00 1pmoA1 PRO 388 HB3 -0.22 0.05 0.12 -0.04 2.02 1.92 1pmoA1 PRO 388 HG2 -1.23 -0.02 -0.02 -0.04 2.03 0.71 1pmoA1 PRO 388 HG3 -0.50 0.02 0.01 -0.04 2.03 1.52 1pmoA1 PRO 388 HD2 -0.24 0.03 0.23 -0.04 3.68 3.65 1pmoA1 PRO 388 HD3 -0.18 0.11 -0.06 -0.04 3.65 3.48 1pmoA1 GLY 389 H -0.19 -0.09 -0.34 -0.55 8.43 7.26 1pmoA1 GLY 389 HA2 -0.03 -0.01 0.24 -0.51 4.01 3.70 1pmoA1 GLY 389 HA3 -0.01 0.27 0.80 -0.51 4.01 4.57 1pmoA1 TYR 390 H -0.32 0.18 0.11 -0.55 8.29 7.71 1pmoA1 TYR 390 HA 0.04 -0.02 0.44 -0.75 4.56 4.27 1pmoA1 TYR 390 HB2 0.04 -0.11 0.08 -0.04 3.06 3.03 1pmoA1 TYR 390 HB3 0.05 0.29 -0.06 -0.04 2.98 3.21 1pmoA1 TYR 390 HD2 0.05 0.08 -0.55 -0.04 7.15 6.69 1pmoA1 TYR 390 HE2 0.13 0.04 -0.17 -0.04 6.85 6.81 1pmoA1 THR 391 H 0.23 0.05 0.23 -0.55 8.28 8.25 1pmoA1 THR 391 HA 0.09 0.27 0.87 -0.75 4.39 4.87 1pmoA1 THR 391 HB 0.14 0.05 0.19 -0.04 4.32 4.66 1pmoA1 THR 391 HG23 0.10 0.04 0.02 -0.04 1.22 1.34 1pmoA1 LEU 392 H -0.04 0.25 0.13 -0.55 8.37 8.16 1pmoA1 LEU 392 HA 0.02 0.14 0.40 -0.75 4.35 4.15 1pmoA1 LEU 392 HB2 -0.33 0.01 -0.04 -0.04 1.64 1.24 1pmoA1 LEU 392 HB3 -0.29 0.08 -0.05 -0.04 1.64 1.34 1pmoA1 LEU 392 HG -0.08 -0.06 0.01 -0.04 1.64 1.47 1pmoA1 LEU 392 HD13 -0.49 0.03 -0.12 -0.04 0.93 0.30 1pmoA1 LEU 392 HD23 0.08 0.02 -0.16 -0.04 0.89 0.78 1pmoA1 TYR 393 H -0.01 0.04 -0.30 -0.55 8.29 7.47 1pmoA1 TYR 393 HA -0.01 0.16 0.39 -0.75 4.56 4.35 1pmoA1 TYR 393 HB2 0.02 -0.02 -0.01 -0.04 3.06 3.01 1pmoA1 TYR 393 HB3 0.01 -0.04 -0.26 -0.04 2.98 2.64 1pmoA1 TYR 393 HD2 0.01 0.02 -0.06 -0.04 7.15 7.08 1pmoA1 TYR 393 HE2 0.01 0.05 -0.22 -0.04 6.85 6.65 1pmoA1 ASP 394 H 0.17 0.03 -0.18 -0.55 8.40 7.87 1pmoA1 ASP 394 HA 0.08 0.06 0.41 -0.75 4.63 4.43 1pmoA1 ASP 394 HB2 0.14 0.09 0.14 -0.04 2.71 3.03 1pmoA1 ASP 394 HB3 0.09 0.12 -0.00 -0.04 2.70 2.86 1pmoA1 LEU 395 H -0.00 0.35 -0.22 -0.55 8.37 7.95 1pmoA1 LEU 395 HA -0.20 0.07 0.35 -0.75 4.35 3.82 1pmoA1 LEU 395 HB2 -0.35 0.02 -0.01 -0.04 1.64 1.26 1pmoA1 LEU 395 HB3 -0.13 0.05 0.05 -0.04 1.64 1.58 1pmoA1 LEU 395 HG -0.33 0.00 -0.26 -0.04 1.64 1.02 1pmoA1 LEU 395 HD13 -0.62 0.00 -0.04 -0.04 0.93 0.23 1pmoA1 LEU 395 HD23 -0.33 0.00 -0.12 -0.04 0.89 0.40 1pmoA1 SER 396 H -0.04 0.43 -0.31 -0.55 8.46 8.00 1pmoA1 SER 396 HA -0.03 0.03 0.39 -0.75 4.49 4.14 1pmoA1 SER 396 HB2 -0.04 0.08 0.14 -0.04 3.95 4.09 1pmoA1 SER 396 HB3 0.04 0.06 0.19 -0.04 3.93 4.18 1pmoA1 GLU 397 H 0.03 0.42 -0.21 -0.55 8.60 8.29 1pmoA1 GLU 397 HA 0.03 0.03 0.49 -0.75 4.29 4.09 1pmoA1 GLU 397 HB2 0.04 -0.04 0.12 -0.04 2.09 2.17 1pmoA1 GLU 397 HB3 0.03 0.11 0.17 -0.04 1.99 2.25 1pmoA1 GLU 397 HG2 -0.00 0.03 -0.28 -0.04 2.34 2.04 1pmoA1 GLU 397 HG3 0.01 -0.03 0.05 -0.04 2.34 2.32 1pmoA1 ARG 398 H -0.03 0.49 -0.10 -0.55 8.46 8.27 1pmoA1 ARG 398 HA -0.06 0.01 0.43 -0.75 4.34 3.97 1pmoA1 ARG 398 HB2 -0.09 0.10 0.12 -0.04 1.90 1.99 1pmoA1 ARG 398 HB3 -0.07 -0.03 0.07 -0.04 1.80 1.72 1pmoA1 ARG 398 HG2 -0.03 0.14 0.03 -0.04 1.67 1.76 1pmoA1 ARG 398 HG3 0.01 0.03 0.02 -0.04 1.67 1.69 1pmoA1 ARG 398 HD2 -0.02 -0.11 -0.09 -0.04 3.22 2.96 1pmoA1 ARG 398 HD3 0.05 -0.03 -0.01 -0.04 3.22 3.19 1pmoA1 LEU 399 H -0.02 0.49 -0.26 -0.55 8.37 8.03 1pmoA1 LEU 399 HA 0.11 0.04 0.42 -0.75 4.35 4.17 1pmoA1 LEU 399 HB2 0.03 0.14 0.11 -0.04 1.64 1.88 1pmoA1 LEU 399 HB3 0.16 -0.10 -0.06 -0.04 1.64 1.60 1pmoA1 LEU 399 HG -0.14 0.09 -0.02 -0.04 1.64 1.53 1pmoA1 LEU 399 HD13 -0.10 -0.02 -0.11 -0.04 0.93 0.65 1pmoA1 LEU 399 HD23 -0.06 -0.01 -0.16 -0.04 0.89 0.61 1pmoA1 ARG 400 H 0.05 0.36 -0.24 -0.55 8.46 8.08 1pmoA1 ARG 400 HA 0.08 0.33 0.52 -0.75 4.34 4.52 1pmoA1 ARG 400 HB2 0.03 0.11 0.25 -0.04 1.90 2.25 1pmoA1 ARG 400 HB3 0.02 -0.07 -0.02 -0.04 1.80 1.69 1pmoA1 ARG 400 HG2 0.04 -0.02 0.04 -0.04 1.67 1.70 1pmoA1 ARG 400 HG3 0.06 0.03 0.12 -0.04 1.67 1.84 1pmoA1 ARG 400 HD2 0.02 -0.03 -0.00 -0.04 3.22 3.17 1pmoA1 ARG 400 HD3 0.04 -0.09 0.00 -0.04 3.22 3.13 1pmoA1 LEU 401 H 0.01 0.43 -0.22 -0.55 8.37 8.03 1pmoA1 LEU 401 HA -0.02 0.01 0.43 -0.75 4.35 4.02 1pmoA1 LEU 401 HB2 -0.06 0.23 0.15 -0.04 1.64 1.91 1pmoA1 LEU 401 HB3 -0.07 -0.06 0.09 -0.04 1.64 1.57 1pmoA1 LEU 401 HG -0.04 0.08 0.06 -0.04 1.64 1.70 1pmoA1 LEU 401 HD13 -0.11 -0.02 0.01 -0.04 0.93 0.77 1pmoA1 LEU 401 HD23 -0.04 -0.02 0.03 -0.04 0.89 0.82 1pmoA1 ARG 402 H 0.08 0.30 -0.72 -0.55 8.46 7.57 1pmoA1 ARG 402 HA 0.02 0.12 0.78 -0.75 4.34 4.51 1pmoA1 ARG 402 HB2 0.35 0.11 0.12 -0.04 1.90 2.43 1pmoA1 ARG 402 HB3 0.26 -0.08 0.17 -0.04 1.80 2.11 1pmoA1 ARG 402 HG2 0.03 -0.01 -0.22 -0.04 1.67 1.43 1pmoA1 ARG 402 HG3 0.09 0.06 -0.02 -0.04 1.67 1.76 1pmoA1 ARG 402 HD2 0.15 -0.06 0.04 -0.04 3.22 3.31 1pmoA1 ARG 402 HD3 0.09 -0.01 0.03 -0.04 3.22 3.29 1pmoA1 GLY 403 H -0.02 0.54 -0.37 -0.55 8.43 8.03 1pmoA1 GLY 403 HA2 -0.12 0.00 0.31 -0.51 4.01 3.68 1pmoA1 GLY 403 HA3 -0.30 0.05 0.58 -0.51 4.01 3.82 1pmoA1 TRP 404 H 0.16 0.50 -0.09 -0.55 7.97 8.00 1pmoA1 TRP 404 HA 0.01 0.24 0.82 -0.75 4.62 4.94 1pmoA1 TRP 404 HB2 0.02 -0.02 -0.09 -0.04 3.23 3.09 1pmoA1 TRP 404 HB3 0.02 -0.03 -0.07 -0.04 3.23 3.10 1pmoA1 TRP 404 HD1 0.03 0.05 -0.05 -0.04 7.22 7.22 1pmoA1 TRP 404 HE1 0.08 -0.01 -0.04 -0.04 10.20 10.18 1pmoA1 TRP 404 HE3 0.00 0.14 0.01 -0.04 7.59 7.70 1pmoA1 TRP 404 HZ2 0.17 -0.06 -0.17 -0.04 7.44 7.34 1pmoA1 TRP 404 HZ3 0.17 0.03 -0.04 -0.04 7.13 7.25 1pmoA1 TRP 404 HH2 0.37 -0.04 -0.02 -0.04 7.19 7.46 1pmoA1 GLN 405 H 0.22 0.55 0.24 -0.55 8.47 8.93 1pmoA1 GLN 405 HA 0.10 0.19 0.81 -0.75 4.36 4.71 1pmoA1 GLN 405 HB2 0.05 0.06 -0.01 -0.04 2.15 2.21 1pmoA1 GLN 405 HB3 0.06 -0.15 0.30 -0.04 2.02 2.20 1pmoA1 GLN 405 HG2 0.06 -0.05 0.03 -0.04 2.40 2.40 1pmoA1 GLN 405 HG3 0.07 -0.05 -0.06 -0.04 2.39 2.31 1pmoA1 GLN 405 HE21 0.09 0.00 -0.12 -0.04 6.97 6.90 1pmoA1 GLN 405 HE22 0.09 0.00 -0.21 -0.04 7.69 7.52 1pmoA1 VAL 406 H 0.09 0.30 -0.10 -0.55 8.24 7.98 1pmoA1 VAL 406 HA 0.03 0.23 0.79 -0.75 4.13 4.42 1pmoA1 VAL 406 HB 0.02 -0.03 0.08 -0.04 2.12 2.15 1pmoA1 VAL 406 HG13 0.01 0.03 -0.16 -0.04 0.97 0.80 1pmoA1 VAL 406 HG23 0.04 -0.01 -0.20 -0.04 0.95 0.74 1pmoA1 PRO 407 HA 0.10 -0.06 0.46 -0.51 4.44 4.43 1pmoA1 PRO 407 HB2 0.34 0.02 -0.11 -0.04 2.28 2.49 1pmoA1 PRO 407 HB3 0.14 -0.00 0.03 -0.04 2.02 2.14 1pmoA1 PRO 407 HG2 0.13 -0.01 0.21 -0.04 2.03 2.31 1pmoA1 PRO 407 HG3 0.10 0.05 0.12 -0.04 2.03 2.27 1pmoA1 PRO 407 HD2 0.02 0.32 0.23 -0.04 3.68 4.21 1pmoA1 PRO 407 HD3 0.05 0.04 -0.04 -0.04 3.65 3.66 1pmoA1 ALA 408 H 0.09 0.16 0.26 -0.55 8.40 8.35 1pmoA1 ALA 408 HA -0.36 0.39 1.01 -0.75 4.34 4.62 1pmoA1 ALA 408 HB3 -0.27 -0.01 -0.06 -0.04 1.41 1.03 1pmoA1 PHE 409 H -0.67 0.72 0.33 -0.55 8.34 8.17 1pmoA1 PHE 409 HA 0.03 0.04 0.57 -0.75 4.62 4.51 1pmoA1 PHE 409 HB2 -0.02 -0.02 0.14 -0.04 3.15 3.22 1pmoA1 PHE 409 HB3 0.00 0.02 -0.08 -0.04 3.06 2.97 1pmoA1 PHE 409 HD2 -0.05 0.07 -0.45 -0.04 7.28 6.81 1pmoA1 PHE 409 HE2 0.01 -0.01 -0.14 -0.04 7.38 7.21 1pmoA1 PHE 409 HZ 0.06 0.22 -0.02 -0.04 7.32 7.54 1pmoA1 THR 410 H 0.23 0.09 0.18 -0.55 8.28 8.23 1pmoA1 THR 410 HA -0.02 0.33 1.08 -0.75 4.39 5.02 1pmoA1 THR 410 HB 0.03 0.24 0.08 -0.04 4.32 4.63 1pmoA1 THR 410 HG23 0.11 -0.03 -0.09 -0.04 1.22 1.18 1pmoA1 LEU 411 H -0.01 0.50 0.21 -0.55 8.37 8.52 1pmoA1 LEU 411 HA 0.00 0.03 0.56 -0.75 4.35 4.18 1pmoA1 LEU 411 HB2 -0.04 0.15 0.02 -0.04 1.64 1.73 1pmoA1 LEU 411 HB3 -0.03 -0.11 0.02 -0.04 1.64 1.47 1pmoA1 LEU 411 HG -0.06 0.06 -0.12 -0.04 1.64 1.49 1pmoA1 LEU 411 HD13 -0.05 -0.02 -0.11 -0.04 0.93 0.72 1pmoA1 LEU 411 HD23 0.11 0.01 -0.16 -0.04 0.89 0.80 1pmoA1 GLY 412 H -0.13 0.03 0.04 -0.55 8.43 7.82 1pmoA1 GLY 412 HA2 -0.05 0.26 0.59 -0.51 4.01 4.30 1pmoA1 GLY 412 HA3 -0.09 -0.04 0.36 -0.51 4.01 3.74 1pmoA1 GLY 413 H -0.02 0.14 0.13 -0.55 8.43 8.13 1pmoA1 GLY 413 HA2 -0.00 0.10 0.39 -0.51 4.01 3.98 1pmoA1 GLY 413 HA3 -0.01 -0.14 0.48 -0.51 4.01 3.83 1pmoA1 GLU 414 H -0.02 0.69 0.34 -0.55 8.60 9.06 1pmoA1 GLU 414 HA -0.01 0.14 0.91 -0.75 4.29 4.57 1pmoA1 GLU 414 HB2 -0.02 0.14 0.14 -0.04 2.09 2.31 1pmoA1 GLU 414 HB3 -0.02 -0.05 0.26 -0.04 1.99 2.14 1pmoA1 GLU 414 HG2 -0.01 0.00 0.03 -0.04 2.34 2.33 1pmoA1 GLU 414 HG3 -0.01 0.01 0.05 -0.04 2.34 2.35 1pmoA1 ALA 415 H -0.03 0.74 -0.08 -0.55 8.40 8.49 1pmoA1 ALA 415 HA -0.03 0.11 0.75 -0.75 4.34 4.42 1pmoA1 ALA 415 HB3 -0.05 -0.02 -0.15 -0.04 1.41 1.15 1pmoA1 THR 416 H -0.02 0.13 -0.48 -0.55 8.28 7.37 1pmoA1 THR 416 HA -0.01 0.29 0.29 -0.75 4.39 4.21 1pmoA1 THR 416 HB 0.00 -0.01 -0.06 -0.04 4.32 4.21 1pmoA1 THR 416 HG23 -0.01 0.04 -0.05 -0.04 1.22 1.16 1pmoA1 ASP 417 H -0.01 0.06 -0.38 -0.55 8.40 7.52 1pmoA1 ASP 417 HA 0.00 0.11 0.52 -0.75 4.63 4.51 1pmoA1 ASP 417 HB2 -0.01 -0.02 0.03 -0.04 2.71 2.67 1pmoA1 ASP 417 HB3 -0.01 -0.02 0.00 -0.04 2.70 2.63 1pmoA1 ILE 418 H -0.03 0.40 -0.22 -0.55 8.25 7.85 1pmoA1 ILE 418 HA -0.05 0.03 0.57 -0.75 4.18 3.97 1pmoA1 ILE 418 HB -0.05 0.11 0.16 -0.04 1.89 2.06 1pmoA1 ILE 418 HG12 -0.04 0.02 -0.02 -0.04 1.49 1.41 1pmoA1 ILE 418 HG13 -0.04 -0.07 0.00 -0.04 1.21 1.07 1pmoA1 ILE 418 HG23 -0.09 -0.02 -0.25 -0.04 0.93 0.53 1pmoA1 ILE 418 HD13 -0.05 -0.02 -0.03 -0.04 0.88 0.74 1pmoA1 VAL 419 H -0.10 0.16 0.27 -0.55 8.24 8.02 1pmoA1 VAL 419 HA -0.18 0.25 0.83 -0.75 4.13 4.27 1pmoA1 VAL 419 HB -0.15 -0.08 0.23 -0.04 2.12 2.08 1pmoA1 VAL 419 HG13 -0.53 -0.04 -0.16 -0.04 0.97 0.19 1pmoA1 VAL 419 HG23 0.02 0.03 -0.10 -0.04 0.95 0.86 1pmoA1 VAL 420 H -0.46 0.81 0.37 -0.55 8.24 8.41 1pmoA1 VAL 420 HA -0.43 0.27 1.22 -0.75 4.13 4.45 1pmoA1 VAL 420 HB -0.39 0.04 0.02 -0.04 2.12 1.75 1pmoA1 VAL 420 HG13 -0.19 -0.03 -0.29 -0.04 0.97 0.42 1pmoA1 VAL 420 HG23 -0.76 0.03 -0.22 -0.04 0.95 -0.05 1pmoA1 MET 421 H -0.78 0.62 0.41 -0.55 8.47 8.18 1pmoA1 MET 421 HA -0.47 0.35 1.02 -0.75 4.52 4.66 1pmoA1 MET 421 HB2 -0.68 -0.11 -0.03 -0.04 2.15 1.29 1pmoA1 MET 421 HB3 -1.51 -0.06 0.08 -0.04 2.03 0.50 1pmoA1 MET 421 HG2 -0.20 0.02 -0.23 -0.04 2.63 2.18 1pmoA1 MET 421 HG3 -0.23 0.16 -0.13 -0.04 2.56 2.32 1pmoA1 MET 421 HE3 -0.13 -0.01 -0.11 -0.04 2.10 1.82 1pmoA1 ARG 422 H -0.18 0.51 0.20 -0.55 8.46 8.44 1pmoA1 ARG 422 HA -0.07 0.30 1.18 -0.75 4.34 5.00 1pmoA1 ARG 422 HB2 0.01 -0.02 -0.08 -0.04 1.90 1.77 1pmoA1 ARG 422 HB3 0.16 -0.02 0.07 -0.04 1.80 1.97 1pmoA1 ARG 422 HG2 -0.01 0.01 -0.35 -0.04 1.67 1.29 1pmoA1 ARG 422 HG3 0.05 -0.02 -0.16 -0.04 1.67 1.50 1pmoA1 ARG 422 HD2 0.12 -0.07 -0.32 -0.04 3.22 2.91 1pmoA1 ARG 422 HD3 0.31 0.10 -0.20 -0.04 3.22 3.39 1pmoA1 ILE 423 H 0.02 0.75 0.36 -0.55 8.25 8.83 1pmoA1 ILE 423 HA -0.04 0.27 1.04 -0.75 4.18 4.69 1pmoA1 ILE 423 HB 0.06 -0.11 0.13 -0.04 1.89 1.93 1pmoA1 ILE 423 HG12 0.03 0.05 -0.13 -0.04 1.49 1.39 1pmoA1 ILE 423 HG13 0.11 -0.02 -0.28 -0.04 1.21 0.98 1pmoA1 ILE 423 HG23 -0.03 -0.00 -0.16 -0.04 0.93 0.70 1pmoA1 ILE 423 HD13 0.09 -0.01 -0.12 -0.04 0.88 0.80 1pmoA1 MET 424 H -0.14 0.62 0.25 -0.55 8.47 8.66 1pmoA1 MET 424 HA -0.12 0.11 0.90 -0.75 4.52 4.66 1pmoA1 MET 424 HB2 -0.40 0.02 -0.21 -0.04 2.15 1.53 1pmoA1 MET 424 HB3 -0.25 0.04 -0.18 -0.04 2.03 1.59 1pmoA1 MET 424 HG2 -0.54 0.01 -0.29 -0.04 2.63 1.78 1pmoA1 MET 424 HG3 -0.16 -0.03 -0.33 -0.04 2.56 2.00 1pmoA1 MET 424 HE3 -0.68 0.00 -0.25 -0.04 2.10 1.13 1pmoA1 CYS 425 H 0.02 0.64 0.23 -0.55 8.50 8.84 1pmoA1 CYS 425 HA 0.16 0.13 0.92 -0.75 4.58 5.04 1pmoA1 CYS 425 HB2 0.08 0.05 0.21 -0.04 2.97 3.28 1pmoA1 CYS 425 HB3 0.23 -0.01 0.08 -0.04 2.97 3.23 1pmoA1 ARG 426 H 0.02 0.22 0.05 -0.55 8.46 8.20 1pmoA1 ARG 426 HA -0.04 0.17 0.85 -0.75 4.34 4.57 1pmoA1 ARG 426 HB2 -0.26 -0.05 0.01 -0.04 1.90 1.57 1pmoA1 ARG 426 HB3 -0.19 0.06 -0.15 -0.04 1.80 1.48 1pmoA1 ARG 426 HG2 -0.05 -0.01 -0.09 -0.04 1.67 1.48 1pmoA1 ARG 426 HG3 -0.04 0.08 -0.24 -0.04 1.67 1.43 1pmoA1 ARG 426 HD2 -0.03 -0.08 -0.10 -0.04 3.22 2.97 1pmoA1 ARG 426 HD3 -0.10 0.03 -0.38 -0.04 3.22 2.73 1pmoA1 ARG 427 H -0.09 0.14 0.10 -0.55 8.46 8.06 1pmoA1 ARG 427 HA -0.12 0.02 0.36 -0.75 4.34 3.86 1pmoA1 ARG 427 HB2 -0.10 0.07 0.12 -0.04 1.90 1.95 1pmoA1 ARG 427 HB3 -0.06 -0.03 0.12 -0.04 1.80 1.78 1pmoA1 ARG 427 HG2 -0.57 -0.03 -0.22 -0.04 1.67 0.81 1pmoA1 ARG 427 HG3 -0.38 -0.01 0.02 -0.04 1.67 1.26 1pmoA1 ARG 427 HD2 -0.40 -0.02 -0.04 -0.04 3.22 2.71 1pmoA1 ARG 427 HD3 -0.18 0.05 -0.01 -0.04 3.22 3.04 1pmoA1 GLY 428 H -0.25 0.12 0.08 -0.55 8.43 7.84 1pmoA1 GLY 428 HA2 -0.43 -0.04 0.38 -0.51 4.01 3.41 1pmoA1 GLY 428 HA3 -0.09 0.21 0.83 -0.51 4.01 4.46 1pmoA1 PHE 429 H 0.10 0.59 -0.21 -0.55 8.34 8.27 1pmoA1 PHE 429 HA -0.13 0.09 0.63 -0.75 4.62 4.46 1pmoA1 PHE 429 HB2 -0.02 0.07 0.08 -0.04 3.15 3.24 1pmoA1 PHE 429 HB3 -0.01 0.06 0.23 -0.04 3.06 3.29 1pmoA1 PHE 429 HD2 0.07 -0.02 0.02 -0.04 7.28 7.32 1pmoA1 PHE 429 HE2 0.15 0.01 -0.18 -0.04 7.38 7.32 1pmoA1 PHE 429 HZ -0.06 -0.01 -0.11 -0.04 7.32 7.10 1pmoA1 GLU 430 H 0.21 0.35 0.03 -0.55 8.60 8.65 1pmoA1 GLU 430 HA -0.06 0.21 0.50 -0.75 4.29 4.17 1pmoA1 GLU 430 HB2 0.22 -0.05 0.09 -0.04 2.09 2.30 1pmoA1 GLU 430 HB3 -0.00 -0.06 0.15 -0.04 1.99 2.04 1pmoA1 GLU 430 HG2 0.08 0.17 -0.03 -0.04 2.34 2.52 1pmoA1 GLU 430 HG3 0.03 0.03 0.03 -0.04 2.34 2.38 1pmoA1 MET 431 H -0.10 0.20 0.16 -0.55 8.47 8.18 1pmoA1 MET 431 HA -0.20 0.12 0.37 -0.75 4.52 4.05 1pmoA1 MET 431 HB2 -0.15 0.06 0.15 -0.04 2.15 2.17 1pmoA1 MET 431 HB3 -0.16 -0.01 0.07 -0.04 2.03 1.89 1pmoA1 MET 431 HG2 -0.30 0.04 -0.01 -0.04 2.63 2.33 1pmoA1 MET 431 HG3 -0.35 -0.02 -0.04 -0.04 2.56 2.10 1pmoA1 MET 431 HE3 -0.15 0.04 -0.12 -0.04 2.10 1.83 1pmoA1 ASP 432 H -0.12 0.07 -0.23 -0.55 8.40 7.57 1pmoA1 ASP 432 HA -0.15 0.10 0.42 -0.75 4.63 4.24 1pmoA1 ASP 432 HB2 -0.34 -0.04 0.06 -0.04 2.71 2.34 1pmoA1 ASP 432 HB3 -0.37 0.06 -0.04 -0.04 2.70 2.32 1pmoA1 PHE 433 H -0.02 0.23 -0.21 -0.55 8.34 7.79 1pmoA1 PHE 433 HA 0.18 0.07 0.51 -0.75 4.62 4.63 1pmoA1 PHE 433 HB2 -0.16 0.14 0.07 -0.04 3.15 3.15 1pmoA1 PHE 433 HB3 0.46 0.06 0.02 -0.04 3.06 3.56 1pmoA1 PHE 433 HD2 0.12 -0.08 0.09 -0.04 7.28 7.37 1pmoA1 PHE 433 HE2 0.07 -0.01 0.05 -0.04 7.38 7.45 1pmoA1 PHE 433 HZ 0.10 -0.01 0.03 -0.04 7.32 7.40 1pmoA1 ALA 434 H -0.24 0.39 -0.20 -0.55 8.40 7.80 1pmoA1 ALA 434 HA -0.03 0.07 0.38 -0.75 4.34 4.00 1pmoA1 ALA 434 HB3 -0.16 0.05 0.02 -0.04 1.41 1.28 1pmoA1 GLU 435 H -0.03 0.42 -0.26 -0.55 8.60 8.19 1pmoA1 GLU 435 HA 0.11 0.05 0.42 -0.75 4.29 4.11 1pmoA1 GLU 435 HB2 -0.03 0.14 0.16 -0.04 2.09 2.31 1pmoA1 GLU 435 HB3 0.02 -0.03 -0.01 -0.04 1.99 1.93 1pmoA1 GLU 435 HG2 -0.07 0.07 0.03 -0.04 2.34 2.33 1pmoA1 GLU 435 HG3 -0.07 -0.04 0.00 -0.04 2.34 2.19 1pmoA1 LEU 436 H 0.08 0.33 -0.26 -0.55 8.37 7.98 1pmoA1 LEU 436 HA 0.13 0.02 0.46 -0.75 4.35 4.20 1pmoA1 LEU 436 HB2 0.16 0.01 0.14 -0.04 1.64 1.91 1pmoA1 LEU 436 HB3 0.43 0.16 0.16 -0.04 1.64 2.35 1pmoA1 LEU 436 HG 0.62 0.03 -0.12 -0.04 1.64 2.12 1pmoA1 LEU 436 HD13 0.17 -0.02 0.07 -0.04 0.93 1.11 1pmoA1 LEU 436 HD23 0.27 -0.00 0.00 -0.04 0.89 1.12 1pmoA1 LEU 437 H 0.01 0.49 -0.23 -0.55 8.37 8.09 1pmoA1 LEU 437 HA -0.81 0.02 0.38 -0.75 4.35 3.19 1pmoA1 LEU 437 HB2 -0.59 0.07 0.10 -0.04 1.64 1.18 1pmoA1 LEU 437 HB3 -0.16 0.18 0.15 -0.04 1.64 1.76 1pmoA1 LEU 437 HG -0.38 0.01 -0.05 -0.04 1.64 1.18 1pmoA1 LEU 437 HD13 -0.10 -0.01 -0.19 -0.04 0.93 0.58 1pmoA1 LEU 437 HD23 -1.29 -0.02 -0.03 -0.04 0.89 -0.49 1pmoA1 LEU 438 H -0.03 0.51 -0.20 -0.55 8.37 8.10 1pmoA1 LEU 438 HA -0.05 0.01 0.37 -0.75 4.35 3.92 1pmoA1 LEU 438 HB2 0.02 0.13 0.17 -0.04 1.64 1.92 1pmoA1 LEU 438 HB3 -0.03 -0.03 -0.03 -0.04 1.64 1.51 1pmoA1 LEU 438 HG -0.07 0.08 0.02 -0.04 1.64 1.63 1pmoA1 LEU 438 HD13 -0.09 -0.02 -0.08 -0.04 0.93 0.70 1pmoA1 LEU 438 HD23 -0.24 -0.01 -0.06 -0.04 0.89 0.54 1pmoA1 GLU 439 H 0.05 0.47 -0.26 -0.55 8.60 8.32 1pmoA1 GLU 439 HA 0.06 0.01 0.44 -0.75 4.29 4.05 1pmoA1 GLU 439 HB2 0.11 0.20 0.22 -0.04 2.09 2.58 1pmoA1 GLU 439 HB3 0.08 -0.06 0.01 -0.04 1.99 1.99 1pmoA1 GLU 439 HG2 0.05 -0.06 0.04 -0.04 2.34 2.33 1pmoA1 GLU 439 HG3 0.06 0.24 0.09 -0.04 2.34 2.69 1pmoA1 ASP 440 H 0.10 0.60 -0.07 -0.55 8.40 8.48 1pmoA1 ASP 440 HA 0.11 -0.01 0.46 -0.75 4.63 4.44 1pmoA1 ASP 440 HB2 0.06 0.11 0.13 -0.04 2.71 2.97 1pmoA1 ASP 440 HB3 0.22 -0.04 0.05 -0.04 2.70 2.89 1pmoA1 TYR 441 H 0.10 0.48 -0.33 -0.55 8.29 8.00 1pmoA1 TYR 441 HA -0.05 0.00 0.41 -0.75 4.56 4.17 1pmoA1 TYR 441 HB2 -0.11 0.13 0.06 -0.04 3.06 3.09 1pmoA1 TYR 441 HB3 -0.04 0.11 0.13 -0.04 2.98 3.13 1pmoA1 TYR 441 HD2 -0.04 0.02 -0.22 -0.04 7.15 6.87 1pmoA1 TYR 441 HE2 0.11 0.01 -0.12 -0.04 6.85 6.81 1pmoA1 LYS 442 H 0.15 0.63 -0.07 -0.55 8.42 8.58 1pmoA1 LYS 442 HA 0.15 0.04 0.40 -0.75 4.32 4.16 1pmoA1 LYS 442 HB2 0.08 0.12 0.19 -0.04 1.87 2.21 1pmoA1 LYS 442 HB3 0.07 -0.06 0.02 -0.04 1.79 1.78 1pmoA1 LYS 442 HG2 0.08 -0.03 0.04 -0.04 1.46 1.51 1pmoA1 LYS 442 HG3 0.07 0.34 0.11 -0.04 1.46 1.94 1pmoA1 LYS 442 HD2 0.04 -0.03 0.00 -0.04 1.69 1.67 1pmoA1 LYS 442 HD3 0.04 -0.03 0.00 -0.04 1.68 1.65 1pmoA1 LYS 442 HE2 0.01 -0.04 -0.03 -0.04 2.99 2.90 1pmoA1 LYS 442 HE3 0.00 0.03 -0.04 -0.04 2.99 2.95 1pmoA1 ALA 443 H 0.08 0.60 -0.11 -0.55 8.40 8.42 1pmoA1 ALA 443 HA 0.08 -0.01 0.41 -0.75 4.34 4.06 1pmoA1 ALA 443 HB3 0.07 0.02 0.08 -0.04 1.41 1.54 1pmoA1 SER 444 H 0.01 0.53 -0.37 -0.55 8.46 8.09 1pmoA1 SER 444 HA 0.01 -0.01 0.44 -0.75 4.49 4.18 1pmoA1 SER 444 HB2 -0.21 0.16 0.14 -0.04 3.95 4.01 1pmoA1 SER 444 HB3 -0.14 -0.12 0.02 -0.04 3.93 3.65 1pmoA1 LEU 445 H -0.03 0.51 -0.17 -0.55 8.37 8.13 1pmoA1 LEU 445 HA -0.13 -0.02 0.39 -0.75 4.35 3.84 1pmoA1 LEU 445 HB2 0.07 0.15 0.19 -0.04 1.64 2.01 1pmoA1 LEU 445 HB3 0.08 -0.01 0.03 -0.04 1.64 1.70 1pmoA1 LEU 445 HG -0.07 0.28 0.08 -0.04 1.64 1.89 1pmoA1 LEU 445 HD13 0.31 0.00 -0.03 -0.04 0.93 1.18 1pmoA1 LEU 445 HD23 -0.17 -0.03 -0.06 -0.04 0.89 0.59 1pmoA1 LYS 446 H 0.07 0.52 -0.14 -0.55 8.42 8.32 1pmoA1 LYS 446 HA 0.06 0.04 0.44 -0.75 4.32 4.10 1pmoA1 LYS 446 HB2 0.06 0.02 0.10 -0.04 1.87 2.02 1pmoA1 LYS 446 HB3 0.09 0.13 0.15 -0.04 1.79 2.12 1pmoA1 LYS 446 HG2 0.05 -0.02 -0.18 -0.04 1.46 1.28 1pmoA1 LYS 446 HG3 0.04 -0.02 0.04 -0.04 1.46 1.47 1pmoA1 LYS 446 HD2 0.05 -0.01 -0.00 -0.04 1.69 1.68 1pmoA1 LYS 446 HD3 0.08 0.02 -0.01 -0.04 1.68 1.72 1pmoA1 LYS 446 HE2 0.04 -0.00 -0.03 -0.04 2.99 2.95 1pmoA1 LYS 446 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.96 1pmoA1 TYR 447 H 0.19 0.49 -0.22 -0.55 8.29 8.20 1pmoA1 TYR 447 HA 0.14 0.00 0.42 -0.75 4.56 4.36 1pmoA1 TYR 447 HB2 0.05 0.11 0.14 -0.04 3.06 3.32 1pmoA1 TYR 447 HB3 0.03 0.08 0.11 -0.04 2.98 3.16 1pmoA1 TYR 447 HD2 0.06 0.01 -0.10 -0.04 7.15 7.08 1pmoA1 TYR 447 HE2 -0.10 -0.02 -0.02 -0.04 6.85 6.66 1pmoA1 LEU 448 H 0.14 0.58 -0.11 -0.55 8.37 8.44 1pmoA1 LEU 448 HA 0.15 0.01 0.39 -0.75 4.35 4.15 1pmoA1 LEU 448 HB2 0.03 0.11 0.09 -0.04 1.64 1.83 1pmoA1 LEU 448 HB3 0.16 0.01 -0.03 -0.04 1.64 1.74 1pmoA1 LEU 448 HG 0.08 0.06 0.02 -0.04 1.64 1.76 1pmoA1 LEU 448 HD13 -0.24 -0.02 -0.19 -0.04 0.93 0.43 1pmoA1 LEU 448 HD23 0.11 -0.02 -0.04 -0.04 0.89 0.90 1pmoA1 SER 449 H 0.07 0.40 -0.41 -0.55 8.46 7.98 1pmoA1 SER 449 HA 0.06 0.04 0.42 -0.75 4.49 4.26 1pmoA1 SER 449 HB2 0.07 0.04 0.13 -0.04 3.95 4.14 1pmoA1 SER 449 HB3 0.03 0.13 0.22 -0.04 3.93 4.28 1pmoA1 ASP 450 H -0.07 0.49 -0.12 -0.55 8.40 8.15 1pmoA1 ASP 450 HA -0.18 0.05 0.59 -0.75 4.63 4.34 1pmoA1 ASP 450 HB2 -0.36 0.06 0.11 -0.04 2.71 2.48 1pmoA1 ASP 450 HB3 -0.44 -0.10 0.14 -0.04 2.70 2.26 1pmoA1 HIS 451 H -0.07 0.34 -0.55 -0.55 8.41 7.59 1pmoA1 HIS 451 HA -0.08 0.11 0.85 -0.75 4.63 4.75 1pmoA1 HIS 451 HB2 -0.18 0.08 0.15 -0.04 3.26 3.28 1pmoA1 HIS 451 HB3 -0.08 -0.14 0.15 -0.04 3.20 3.09 1pmoA1 HIS 451 HD2 -1.41 0.12 -0.00 -0.04 6.97 5.63 1pmoA1 HIS 451 HE1 -0.11 -0.05 -0.00 -0.04 7.75 7.54 1pmoA1 PRO 452 HA 0.05 0.18 0.49 -0.51 4.44 4.65 1pmoA1 PRO 452 HB2 0.01 -0.04 0.02 -0.04 2.28 2.23 1pmoA1 PRO 452 HB3 0.01 0.10 0.16 -0.04 2.02 2.25 1pmoA1 PRO 452 HG2 -0.00 -0.08 0.05 -0.04 2.03 1.96 1pmoA1 PRO 452 HG3 -0.02 0.04 0.05 -0.04 2.03 2.07 1pmoA1 PRO 452 HD2 -0.07 0.19 -0.11 -0.04 3.68 3.64 1pmoA1 PRO 452 HD3 -0.05 0.38 -0.14 -0.04 3.65 3.80 1pmoA1 LYS 453 H 0.05 0.10 -0.35 -0.55 8.42 7.67 1pmoA1 LYS 453 HA 0.03 0.07 0.37 -0.75 4.32 4.04 1pmoA1 LYS 453 HB2 0.05 0.02 -0.03 -0.04 1.87 1.88 1pmoA1 LYS 453 HB3 0.03 -0.01 0.07 -0.04 1.79 1.85 1pmoA1 LYS 453 HG2 0.03 -0.01 0.01 -0.04 1.46 1.44 1pmoA1 LYS 453 HG3 0.04 0.02 0.02 -0.04 1.46 1.50 1pmoA1 LYS 453 HD2 0.02 -0.00 0.02 -0.04 1.69 1.68 1pmoA1 LYS 453 HD3 0.02 -0.01 0.01 -0.04 1.68 1.66 1pmoA1 LYS 453 HE2 0.04 0.01 -0.00 -0.04 2.99 3.00 1pmoA1 LYS 453 HE3 0.03 0.01 -0.01 -0.04 2.99 2.98 1pmoA1 LEU 454 H 0.08 0.53 -0.28 -0.55 8.37 8.16 1pmoA1 LEU 454 HA 0.06 0.02 0.48 -0.75 4.35 4.16 1pmoA1 LEU 454 HB2 0.11 0.17 0.13 -0.04 1.64 2.02 1pmoA1 LEU 454 HB3 0.09 -0.15 0.05 -0.04 1.64 1.59 1pmoA1 LEU 454 HG 0.11 0.04 0.07 -0.04 1.64 1.82 1pmoA1 LEU 454 HD13 0.22 0.01 -0.01 -0.04 0.93 1.11 1pmoA1 LEU 454 HD23 0.07 -0.02 0.00 -0.04 0.89 0.90 1pmoA1 GLN 455 H 0.08 0.45 -0.11 -0.55 8.47 8.34 1pmoA1 GLN 455 HA 0.11 -0.22 0.43 -0.75 4.36 3.92 1pmoA1 GLN 455 HB2 0.09 0.29 0.07 -0.04 2.15 2.55 1pmoA1 GLN 455 HB3 0.05 0.15 0.11 -0.04 2.02 2.29 1pmoA1 GLN 455 HG2 0.04 0.02 -0.27 -0.04 2.40 2.14 1pmoA1 GLN 455 HG3 0.07 -0.23 -0.13 -0.04 2.39 2.05 1pmoA1 GLN 455 HE21 -0.05 -0.11 -0.04 -0.04 6.97 6.73 1pmoA1 GLN 455 HE22 -0.01 -0.05 -0.20 -0.04 7.69 7.39 1pmoA1 GLY 456 H 0.09 -0.07 0.21 -0.55 8.43 8.10 1pmoA1 GLY 456 HA2 0.06 -0.06 0.35 -0.51 4.01 3.85 1pmoA1 GLY 456 HA3 0.03 0.16 0.48 -0.51 4.01 4.18 1pmoA1 ILE 457 H 0.04 0.44 -0.25 -0.55 8.25 7.93 1pmoA1 ILE 457 HA 0.01 0.09 0.42 -0.75 4.18 3.93 1pmoA1 ILE 457 HB 0.03 -0.06 0.15 -0.04 1.89 1.97 1pmoA1 ILE 457 HG12 0.02 -0.05 -0.01 -0.04 1.49 1.41 1pmoA1 ILE 457 HG13 0.04 0.25 -0.08 -0.04 1.21 1.38 1pmoA1 ILE 457 HG23 0.01 -0.03 -0.10 -0.04 0.93 0.77 1pmoA1 ILE 457 HD13 0.03 -0.00 0.03 -0.04 0.88 0.90 1pmoA1 ALA 458 H 0.04 0.03 -0.01 -0.55 8.40 7.91 1pmoA1 ALA 458 HA -0.03 0.07 0.49 -0.75 4.34 4.11 1pmoA1 ALA 458 HB3 0.06 -0.03 -0.08 -0.04 1.41 1.32 1pmoA1 GLN 459 H -0.15 0.09 0.15 -0.55 8.47 8.02 1pmoA1 GLN 459 HA -1.01 0.05 0.42 -0.75 4.36 3.07 1pmoA1 GLN 459 HB2 -0.26 -0.05 0.18 -0.04 2.15 1.98 1pmoA1 GLN 459 HB3 -0.22 0.17 -0.14 -0.04 2.02 1.79 1pmoA1 GLN 459 HG2 -0.11 0.07 -0.05 -0.04 2.40 2.27 1pmoA1 GLN 459 HG3 -0.11 -0.07 -0.01 -0.04 2.39 2.16 1pmoA1 GLN 459 HE21 -0.03 -0.02 0.01 -0.04 6.97 6.88 1pmoA1 GLN 459 HE22 -0.04 -0.05 0.00 -0.04 7.69 7.56 1pmoA1 GLN 460 H -0.19 0.11 0.10 -0.55 8.47 7.95 1pmoA1 GLN 460 HA -0.08 0.17 0.96 -0.75 4.36 4.66 1pmoA1 GLN 460 HB2 -0.04 -0.01 0.02 -0.04 2.15 2.08 1pmoA1 GLN 460 HB3 -0.00 -0.03 0.12 -0.04 2.02 2.06 1pmoA1 GLN 460 HG2 0.01 -0.04 -0.01 -0.04 2.40 2.32 1pmoA1 GLN 460 HG3 0.04 0.25 -0.18 -0.04 2.39 2.46 1pmoA1 GLN 460 HE21 0.02 -0.04 0.06 -0.04 6.97 6.98 1pmoA1 GLN 460 HE22 0.05 0.21 0.07 -0.04 7.69 7.98 1pmoA1 ASN 461 H 0.06 0.11 0.15 -0.55 8.53 8.30 1pmoA1 ASN 461 HA 0.34 0.22 0.60 -0.75 4.76 5.17 1pmoA1 ASN 461 HB2 0.10 -0.04 0.12 -0.04 2.88 3.02 1pmoA1 ASN 461 HB3 0.18 0.07 0.16 -0.04 2.79 3.16 1pmoA1 ASN 461 HD21 0.09 0.05 0.05 -0.04 7.03 7.18 1pmoA1 ASN 461 HD22 0.07 -0.01 0.08 -0.04 7.74 7.84 1pmoA1 SER 462 H 0.22 0.34 0.25 -0.55 8.46 8.73 1pmoA1 SER 462 HA 0.12 0.12 0.68 -0.75 4.49 4.66 1pmoA1 SER 462 HB2 0.18 -0.02 0.04 -0.04 3.95 4.10 1pmoA1 SER 462 HB3 0.13 -0.01 0.10 -0.04 3.93 4.11 1pmoA1 PHE 463 H 0.22 0.11 0.11 -0.55 8.34 8.23 1pmoA1 PHE 463 HA -0.06 -0.01 0.42 -0.75 4.62 4.22 1pmoA1 PHE 463 HB2 0.01 0.04 0.13 -0.04 3.15 3.29 1pmoA1 PHE 463 HB3 0.01 0.04 0.10 -0.04 3.06 3.17 1pmoA1 PHE 463 HD2 0.04 0.07 -0.02 -0.04 7.28 7.33 1pmoA1 PHE 463 HE2 0.11 0.01 -0.03 -0.04 7.38 7.43 1pmoA1 PHE 463 HZ 0.07 -0.02 -0.05 -0.04 7.32 7.28 1pmoA1 LYS 464 H -0.62 -0.01 0.20 -0.55 8.42 7.43 1pmoA1 LYS 464 HA -0.37 0.34 0.89 -0.75 4.32 4.43 1pmoA1 LYS 464 HB2 -1.10 0.03 -0.02 -0.04 1.87 0.74 1pmoA1 LYS 464 HB3 -1.15 0.11 -0.16 -0.04 1.79 0.54 1pmoA1 LYS 464 HG2 -0.66 -0.02 0.05 -0.04 1.46 0.80 1pmoA1 LYS 464 HG3 -0.75 -0.08 -0.22 -0.04 1.46 0.37 1pmoA1 LYS 464 HD2 -0.54 -0.02 -0.09 -0.04 1.69 1.00 1pmoA1 LYS 464 HD3 -0.74 0.05 -0.05 -0.04 1.68 0.90 1pmoA1 LYS 464 HE2 -0.26 0.00 -0.02 -0.04 2.99 2.68 1pmoA1 LYS 464 HE3 -0.27 -0.09 -0.05 -0.04 2.99 2.54 1pmoA1 HIS 465 H -1.10 -0.01 0.07 -0.55 8.41 6.82 1pmoA1 HIS 465 HA -0.26 0.09 0.40 -0.75 4.63 4.11 1pmoA1 HIS 465 HB2 -0.53 0.02 0.05 -0.04 3.26 2.77 1pmoA1 HIS 465 HB3 -0.17 -0.10 0.04 -0.04 3.20 2.93 1pmoA1 HIS 465 HD2 0.05 0.04 0.04 -0.04 6.97 7.06 1pmoA1 HIS 465 HE1 0.01 0.06 -0.00 -0.04 7.75 7.78 1pmoA1 THR 466 H -0.54 0.22 -0.32 -0.55 8.28 7.09 1pmoA1 THR 466 HA -0.12 0.25 0.45 -0.75 4.39 4.22 1pmoA1 THR 466 HB -0.02 0.00 -0.29 -0.04 4.32 3.97 1pmoA1 THR 466 HG23 0.23 0.00 -0.05 -0.04 1.22 1.36