============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 58 rings ring int. center anis. iso. HIS 1 0.900 43.339 61.251 43.426 -99.200 -91.000 PHE 3 1.000 41.736 56.968 44.233 -99.200 -91.000 PHE 6 1.000 32.156 56.912 54.084 -99.200 -91.000 TRP 20 1.040 44.408 57.299 34.112 -99.200 -91.000 TRP6 20 1.020 45.058 55.867 35.878 -99.200 -91.000 PHE 24 1.000 45.023 58.930 40.116 -99.200 -91.000 TYR 37 0.840 49.621 40.102 32.763 -99.200 -91.000 TYR 50 0.840 48.606 26.943 47.864 -99.200 -91.000 PHE 61 1.000 41.371 24.599 54.616 -99.200 -91.000 HIS 68 0.900 39.587 36.832 47.382 -99.200 -91.000 HIS 77 0.900 53.954 44.835 43.691 -99.200 -91.000 PHE 83 1.000 59.461 51.197 57.107 -99.200 -91.000 TRP 85 1.040 55.473 45.000 61.392 -99.200 -91.000 TRP6 85 1.020 55.306 43.297 63.029 -99.200 -91.000 PHE 87 1.000 49.375 42.788 62.382 -99.200 -91.000 TYR 89 0.840 41.056 36.553 54.496 -99.200 -91.000 TYR 90 0.840 40.426 31.844 55.784 -99.200 -91.000 HIS 93 0.900 46.621 30.926 48.476 -99.200 -91.000 HIS 126 0.900 45.786 28.432 59.517 -99.200 -91.000 PHE 134 1.000 51.651 37.122 55.078 -99.200 -91.000 PHE 135 1.000 50.503 38.882 64.609 -99.200 -91.000 HIS 144 0.900 43.082 39.029 60.821 -99.200 -91.000 PHE 168 1.000 38.989 43.538 57.298 -99.200 -91.000 TRP 178 1.040 36.193 44.295 60.816 -99.200 -91.000 TRP6 178 1.020 34.623 46.051 60.584 -99.200 -91.000 TYR 179 0.840 32.266 48.958 66.892 -99.200 -91.000 PHE 184 1.000 43.402 51.215 71.727 -99.200 -91.000 PHE 194 1.000 42.114 48.529 60.918 -99.200 -91.000 PHE 200 1.000 30.284 41.026 46.224 -99.200 -91.000 TYR 201 0.840 28.207 33.899 47.817 -99.200 -91.000 TYR 207 0.840 27.382 42.936 52.134 -99.200 -91.000 HIS 209 0.900 20.234 35.720 53.945 -99.200 -91.000 HIS 212 0.900 19.241 46.309 56.769 -99.200 -91.000 HIS 221 0.900 29.642 57.328 56.944 -99.200 -91.000 PHE 223 1.000 34.983 51.290 62.978 -99.200 -91.000 TYR 228 0.840 39.052 56.075 50.793 -99.200 -91.000 TYR 239 0.840 50.122 51.047 43.484 -99.200 -91.000 TYR 240 0.840 47.807 54.834 41.102 -99.200 -91.000 TYR 263 0.840 31.790 35.457 42.477 -99.200 -91.000 TYR 265 0.840 37.003 34.313 39.181 -99.200 -91.000 HIS 268 0.900 35.289 28.964 53.263 -99.200 -91.000 TYR 277 0.840 27.947 27.854 49.028 -99.200 -91.000 PHE 285 1.000 27.800 40.068 35.848 -99.200 -91.000 TRP 286 1.040 30.446 38.759 40.206 -99.200 -91.000 TRP6 286 1.020 31.586 40.682 40.979 -99.200 -91.000 PHE 295 1.000 47.851 45.911 34.945 -99.200 -91.000 PHE 298 1.000 45.970 50.695 32.002 -99.200 -91.000 TRP 305 1.040 50.503 40.668 27.691 -99.200 -91.000 TRP6 305 1.020 49.413 39.860 25.750 -99.200 -91.000 TRP 309 1.040 56.897 40.134 29.692 -99.200 -91.000 TRP6 309 1.020 55.078 41.049 30.894 -99.200 -91.000 TRP 338 1.040 61.414 20.633 66.116 -99.200 -91.000 TRP6 338 1.020 61.627 21.727 64.029 -99.200 -91.000 PHE 340 1.000 55.663 17.548 74.295 -99.200 -91.000 PHE 344 1.000 54.531 28.797 78.882 -99.200 -91.000 TRP 349 1.040 56.573 22.102 86.775 -99.200 -91.000 TRP6 349 1.020 55.017 20.324 86.945 -99.200 -91.000 HIS 350 0.900 53.848 22.860 82.387 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1umdA1 HIS 6 HA -0.11 -0.07 0.18 -0.75 4.63 3.87 1umdA1 HIS 6 HB2 -0.16 0.00 0.01 -0.04 3.26 3.08 1umdA1 HIS 6 HB3 -0.32 -0.01 -0.03 -0.04 3.20 2.80 1umdA1 HIS 6 HD2 -0.11 0.14 -0.13 -0.04 6.97 6.82 1umdA1 HIS 6 HE1 -2.89 -0.08 -0.25 -0.04 7.75 4.48 1umdA1 ARG 7 H -0.92 0.17 0.03 -0.55 8.46 7.19 1umdA1 ARG 7 HA -0.27 0.12 0.73 -0.75 4.34 4.16 1umdA1 ARG 7 HB2 -0.17 -0.07 0.02 -0.04 1.90 1.63 1umdA1 ARG 7 HB3 -0.07 0.07 -0.03 -0.04 1.80 1.73 1umdA1 ARG 7 HG2 -0.10 0.32 -0.46 -0.04 1.67 1.40 1umdA1 ARG 7 HG3 -0.07 -0.05 -0.16 -0.04 1.67 1.35 1umdA1 ARG 7 HD2 0.01 -0.04 -0.03 -0.04 3.22 3.11 1umdA1 ARG 7 HD3 0.00 -0.00 0.02 -0.04 3.22 3.20 1umdA1 PHE 8 H -0.01 0.14 0.04 -0.55 8.34 7.96 1umdA1 PHE 8 HA -0.02 0.01 0.47 -0.75 4.62 4.32 1umdA1 PHE 8 HB2 -0.17 0.04 0.03 -0.04 3.15 3.00 1umdA1 PHE 8 HB3 0.05 0.05 0.01 -0.04 3.06 3.13 1umdA1 PHE 8 HD2 -0.01 0.04 -0.01 -0.04 7.28 7.25 1umdA1 PHE 8 HE2 0.05 0.05 -0.23 -0.04 7.38 7.21 1umdA1 PHE 8 HZ 0.13 -0.05 -0.15 -0.04 7.32 7.22 1umdA1 GLU 9 H 0.24 0.03 0.17 -0.55 8.60 8.49 1umdA1 GLU 9 HA 0.10 0.13 0.54 -0.75 4.29 4.31 1umdA1 GLU 9 HB2 0.13 -0.09 0.11 -0.04 2.09 2.20 1umdA1 GLU 9 HB3 0.09 0.09 0.04 -0.04 1.99 2.17 1umdA1 GLU 9 HG2 0.05 0.07 0.04 -0.04 2.34 2.47 1umdA1 GLU 9 HG3 0.08 -0.03 0.10 -0.04 2.34 2.45 1umdA1 THR 10 H 0.05 0.15 0.17 -0.55 8.28 8.10 1umdA1 THR 10 HA -0.37 0.16 0.81 -0.75 4.39 4.23 1umdA1 THR 10 HB -0.94 -0.03 0.17 -0.04 4.32 3.48 1umdA1 THR 10 HG23 -0.43 0.03 -0.04 -0.04 1.22 0.75 1umdA1 PHE 11 H -0.67 0.58 0.27 -0.55 8.34 7.97 1umdA1 PHE 11 HA -0.00 -0.08 0.21 -0.75 4.62 3.99 1umdA1 PHE 11 HB2 0.04 0.14 -0.10 -0.04 3.15 3.19 1umdA1 PHE 11 HB3 0.07 -0.04 0.09 -0.04 3.06 3.14 1umdA1 PHE 11 HD2 -0.05 -0.04 -0.23 -0.04 7.28 6.91 1umdA1 PHE 11 HE2 -0.27 0.10 -0.01 -0.04 7.38 7.15 1umdA1 PHE 11 HZ -0.47 0.24 -0.08 -0.04 7.32 6.98 1umdA1 THR 12 H 0.07 -0.00 -0.27 -0.55 8.28 7.52 1umdA1 THR 12 HA 0.10 0.10 0.42 -0.75 4.39 4.26 1umdA1 THR 12 HB 0.08 -0.06 0.04 -0.04 4.32 4.35 1umdA1 THR 12 HG23 0.10 0.02 -0.12 -0.04 1.22 1.17 1umdA1 GLU 13 H 0.07 0.11 0.16 -0.55 8.60 8.40 1umdA1 GLU 13 HA 0.07 0.08 0.41 -0.75 4.29 4.11 1umdA1 GLU 13 HB2 0.05 0.04 0.12 -0.04 2.09 2.26 1umdA1 GLU 13 HB3 0.05 -0.04 0.10 -0.04 1.99 2.05 1umdA1 GLU 13 HG2 0.04 -0.01 -0.15 -0.04 2.34 2.18 1umdA1 GLU 13 HG3 0.04 0.00 0.04 -0.04 2.34 2.39 1umdA1 GLU 14 H 0.06 0.03 -0.08 -0.55 8.60 8.06 1umdA1 GLU 14 HA 0.05 0.19 0.72 -0.75 4.29 4.50 1umdA1 GLU 14 HB2 0.05 -0.04 0.03 -0.04 2.09 2.08 1umdA1 GLU 14 HB3 0.04 0.08 -0.03 -0.04 1.99 2.04 1umdA1 GLU 14 HG2 0.04 -0.08 -0.06 -0.04 2.34 2.20 1umdA1 GLU 14 HG3 0.03 0.01 -0.02 -0.04 2.34 2.32 1umdA1 PRO 15 HA 0.06 0.18 0.27 -0.51 4.44 4.44 1umdA1 PRO 15 HB2 0.07 -0.06 -0.33 -0.04 2.28 1.92 1umdA1 PRO 15 HB3 0.09 0.00 -0.19 -0.04 2.02 1.87 1umdA1 PRO 15 HG2 0.07 -0.00 0.01 -0.04 2.03 2.07 1umdA1 PRO 15 HG3 0.12 0.03 0.00 -0.04 2.03 2.14 1umdA1 PRO 15 HD2 0.06 0.07 0.19 -0.04 3.68 3.96 1umdA1 PRO 15 HD3 0.08 0.20 0.09 -0.04 3.65 3.98 1umdA1 ILE 16 H 0.03 0.66 0.44 -0.55 8.25 8.84 1umdA1 ILE 16 HA 0.05 0.08 0.50 -0.75 4.18 4.06 1umdA1 ILE 16 HB -0.07 -0.09 0.21 -0.04 1.89 1.90 1umdA1 ILE 16 HG12 0.14 -0.01 0.11 -0.04 1.49 1.69 1umdA1 ILE 16 HG13 0.07 0.13 0.22 -0.04 1.21 1.59 1umdA1 ILE 16 HG23 -0.07 -0.02 -0.14 -0.04 0.93 0.65 1umdA1 ILE 16 HD13 0.05 0.04 0.04 -0.04 0.88 0.96 1umdA1 ARG 17 H 0.02 0.31 0.24 -0.55 8.46 8.48 1umdA1 ARG 17 HA -0.01 0.04 0.90 -0.75 4.34 4.52 1umdA1 ARG 17 HB2 -0.01 0.06 0.02 -0.04 1.90 1.93 1umdA1 ARG 17 HB3 -0.01 -0.03 -0.02 -0.04 1.80 1.70 1umdA1 ARG 17 HG2 0.02 -0.07 -0.05 -0.04 1.67 1.53 1umdA1 ARG 17 HG3 0.02 0.25 -0.24 -0.04 1.67 1.66 1umdA1 ARG 17 HD2 0.01 0.01 -0.01 -0.04 3.22 3.18 1umdA1 ARG 17 HD3 0.01 0.01 -0.04 -0.04 3.22 3.16 1umdA1 LEU 18 H -0.04 -0.08 0.20 -0.55 8.37 7.90 1umdA1 LEU 18 HA -0.36 0.24 0.86 -0.75 4.35 4.34 1umdA1 LEU 18 HB2 -0.04 -0.16 -0.05 -0.04 1.64 1.35 1umdA1 LEU 18 HB3 -0.62 0.02 0.01 -0.04 1.64 1.01 1umdA1 LEU 18 HG 0.02 -0.06 -0.38 -0.04 1.64 1.18 1umdA1 LEU 18 HD13 0.35 0.02 -0.31 -0.04 0.93 0.95 1umdA1 LEU 18 HD23 -0.35 0.08 -0.07 -0.04 0.89 0.51 1umdA1 ILE 19 H -0.01 -0.10 0.17 -0.55 8.25 7.76 1umdA1 ILE 19 HA 0.21 0.31 0.89 -0.75 4.18 4.84 1umdA1 ILE 19 HB 0.06 -0.08 0.16 -0.04 1.89 1.99 1umdA1 ILE 19 HG12 -0.27 0.17 -0.05 -0.04 1.49 1.30 1umdA1 ILE 19 HG13 -0.04 -0.25 -0.04 -0.04 1.21 0.84 1umdA1 ILE 19 HG23 0.27 0.08 -0.14 -0.04 0.93 1.10 1umdA1 ILE 19 HD13 0.05 -0.00 0.02 -0.04 0.88 0.91 1umdA1 GLY 20 H 0.17 0.85 0.20 -0.55 8.43 9.10 1umdA1 GLY 20 HA2 0.03 0.12 0.49 -0.51 4.01 4.14 1umdA1 GLY 20 HA3 0.06 -0.00 0.32 -0.51 4.01 3.87 1umdA1 GLU 21 H 0.02 0.18 0.15 -0.55 8.60 8.40 1umdA1 GLU 21 HA 0.02 0.14 0.37 -0.75 4.29 4.06 1umdA1 GLU 21 HB2 -0.00 -0.03 0.10 -0.04 2.09 2.11 1umdA1 GLU 21 HB3 -0.02 0.06 0.06 -0.04 1.99 2.05 1umdA1 GLU 21 HG2 -0.01 -0.04 0.09 -0.04 2.34 2.33 1umdA1 GLU 21 HG3 -0.03 0.03 0.04 -0.04 2.34 2.34 1umdA1 GLU 22 H 0.03 -0.05 -0.36 -0.55 8.60 7.68 1umdA1 GLU 22 HA 0.00 0.23 0.72 -0.75 4.29 4.49 1umdA1 GLU 22 HB2 0.01 -0.07 -0.02 -0.04 2.09 1.97 1umdA1 GLU 22 HB3 -0.00 0.07 0.11 -0.04 1.99 2.12 1umdA1 GLU 22 HG2 0.00 -0.10 -0.06 -0.04 2.34 2.14 1umdA1 GLU 22 HG3 -0.00 0.04 -0.01 -0.04 2.34 2.32 1umdA1 GLY 23 H 0.08 0.46 -0.38 -0.55 8.43 8.04 1umdA1 GLY 23 HA2 0.22 0.02 0.21 -0.51 4.01 3.95 1umdA1 GLY 23 HA3 0.00 0.23 0.58 -0.51 4.01 4.32 1umdA1 GLU 24 H 0.08 -0.14 -0.13 -0.55 8.60 7.86 1umdA1 GLU 24 HA 0.06 0.19 0.52 -0.75 4.29 4.30 1umdA1 GLU 24 HB2 0.08 0.15 -0.02 -0.04 2.09 2.26 1umdA1 GLU 24 HB3 0.04 0.06 0.01 -0.04 1.99 2.06 1umdA1 GLU 24 HG2 0.06 -0.14 -0.02 -0.04 2.34 2.21 1umdA1 GLU 24 HG3 0.03 0.11 -0.07 -0.04 2.34 2.38 1umdA1 TRP 25 H 0.29 0.18 0.20 -0.55 7.97 8.10 1umdA1 TRP 25 HA 0.23 0.18 0.79 -0.75 4.62 5.06 1umdA1 TRP 25 HB2 0.18 0.03 0.16 -0.04 3.23 3.56 1umdA1 TRP 25 HB3 0.02 0.03 0.24 -0.04 3.23 3.47 1umdA1 TRP 25 HD1 -0.09 0.06 -0.03 -0.04 7.22 7.12 1umdA1 TRP 25 HE1 -0.42 0.51 0.08 -0.04 10.20 10.33 1umdA1 TRP 25 HE3 0.19 0.06 0.04 -0.04 7.59 7.83 1umdA1 TRP 25 HZ2 -1.76 0.16 -0.20 -0.04 7.44 5.59 1umdA1 TRP 25 HZ3 0.04 -0.08 -0.05 -0.04 7.13 7.00 1umdA1 TRP 25 HH2 -0.36 0.02 -0.07 -0.04 7.19 6.74 1umdA1 LEU 26 H -0.47 0.61 0.33 -0.55 8.37 8.30 1umdA1 LEU 26 HA -0.20 0.20 0.75 -0.75 4.35 4.35 1umdA1 LEU 26 HB2 -0.25 -0.00 -0.06 -0.04 1.64 1.28 1umdA1 LEU 26 HB3 -0.14 0.01 0.05 -0.04 1.64 1.53 1umdA1 LEU 26 HG -0.05 0.10 -0.36 -0.04 1.64 1.28 1umdA1 LEU 26 HD13 -0.03 -0.05 -0.38 -0.04 0.93 0.42 1umdA1 LEU 26 HD23 -0.02 0.00 -0.21 -0.04 0.89 0.62 1umdA1 GLY 27 H -2.35 -0.01 -0.03 -0.55 8.43 5.49 1umdA1 GLY 27 HA2 -0.51 0.03 0.39 -0.51 4.01 3.41 1umdA1 GLY 27 HA3 -1.37 0.05 0.33 -0.51 4.01 2.51 1umdA1 ASP 28 H 0.06 0.12 0.10 -0.55 8.40 8.13 1umdA1 ASP 28 HA 0.04 0.18 0.70 -0.75 4.63 4.79 1umdA1 ASP 28 HB2 0.09 0.02 0.19 -0.04 2.71 2.96 1umdA1 ASP 28 HB3 0.06 0.01 0.09 -0.04 2.70 2.83 1umdA1 PHE 29 H -0.12 0.23 -0.63 -0.55 8.34 7.26 1umdA1 PHE 29 HA 0.04 0.15 0.43 -0.75 4.62 4.49 1umdA1 PHE 29 HB2 -0.12 0.10 0.03 -0.04 3.15 3.12 1umdA1 PHE 29 HB3 -0.21 0.09 -0.14 -0.04 3.06 2.76 1umdA1 PHE 29 HD2 -0.34 0.05 -0.24 -0.04 7.28 6.71 1umdA1 PHE 29 HE2 -0.67 -0.04 -0.11 -0.04 7.38 6.52 1umdA1 PHE 29 HZ -0.30 -0.06 -0.11 -0.04 7.32 6.81 1umdA1 PRO 30 HA -0.15 0.04 0.60 -0.51 4.44 4.42 1umdA1 PRO 30 HB2 -0.08 0.11 -0.09 -0.04 2.28 2.19 1umdA1 PRO 30 HB3 -0.03 0.01 0.04 -0.04 2.02 2.00 1umdA1 PRO 30 HG2 0.07 0.03 0.02 -0.04 2.03 2.11 1umdA1 PRO 30 HG3 0.04 0.05 0.02 -0.04 2.03 2.10 1umdA1 PRO 30 HD2 0.18 0.13 0.16 -0.04 3.68 4.11 1umdA1 PRO 30 HD3 0.09 0.13 0.07 -0.04 3.65 3.91 1umdA1 LEU 31 H -0.88 0.11 0.16 -0.55 8.37 7.22 1umdA1 LEU 31 HA -0.67 -0.01 0.47 -0.75 4.35 3.39 1umdA1 LEU 31 HB2 -2.16 -0.02 0.14 -0.04 1.64 -0.44 1umdA1 LEU 31 HB3 -0.74 0.03 0.19 -0.04 1.64 1.08 1umdA1 LEU 31 HG -0.20 0.07 -0.17 -0.04 1.64 1.30 1umdA1 LEU 31 HD13 -0.08 -0.03 0.03 -0.04 0.93 0.81 1umdA1 LEU 31 HD23 -0.03 0.00 -0.01 -0.04 0.89 0.81 1umdA1 ASP 32 H 0.18 0.09 0.18 -0.55 8.40 8.29 1umdA1 ASP 32 HA -0.00 0.26 0.91 -0.75 4.63 5.04 1umdA1 ASP 32 HB2 0.09 -0.01 0.10 -0.04 2.71 2.85 1umdA1 ASP 32 HB3 0.10 0.11 -0.07 -0.04 2.70 2.80 1umdA1 LEU 33 H 0.10 -0.02 -0.05 -0.55 8.37 7.85 1umdA1 LEU 33 HA 0.04 0.11 0.54 -0.75 4.35 4.29 1umdA1 LEU 33 HB2 0.03 -0.04 0.03 -0.04 1.64 1.61 1umdA1 LEU 33 HB3 -0.04 0.01 -0.04 -0.04 1.64 1.53 1umdA1 LEU 33 HG 0.10 -0.06 -0.00 -0.04 1.64 1.64 1umdA1 LEU 33 HD13 -0.37 -0.00 -0.08 -0.04 0.93 0.44 1umdA1 LEU 33 HD23 -0.16 0.03 -0.05 -0.04 0.89 0.68 1umdA1 GLU 34 H 0.00 0.11 0.19 -0.55 8.60 8.36 1umdA1 GLU 34 HA -0.01 0.20 0.51 -0.75 4.29 4.23 1umdA1 GLU 34 HB2 -0.01 -0.17 0.10 -0.04 2.09 1.97 1umdA1 GLU 34 HB3 -0.01 -0.01 0.15 -0.04 1.99 2.08 1umdA1 GLU 34 HG2 0.00 0.12 0.05 -0.04 2.34 2.47 1umdA1 GLU 34 HG3 0.01 0.03 0.14 -0.04 2.34 2.48 1umdA1 GLY 35 H -0.03 0.23 0.17 -0.55 8.43 8.24 1umdA1 GLY 35 HA2 -0.03 0.11 0.36 -0.51 4.01 3.94 1umdA1 GLY 35 HA3 -0.06 0.12 0.35 -0.51 4.01 3.91 1umdA1 GLU 36 H -0.03 0.10 -0.20 -0.55 8.60 7.93 1umdA1 GLU 36 HA -0.03 0.09 0.38 -0.75 4.29 3.98 1umdA1 GLU 36 HB2 -0.02 0.02 0.08 -0.04 2.09 2.13 1umdA1 GLU 36 HB3 -0.00 0.00 0.02 -0.04 1.99 1.97 1umdA1 GLU 36 HG2 0.03 0.00 -0.11 -0.04 2.34 2.22 1umdA1 GLU 36 HG3 0.01 0.00 0.02 -0.04 2.34 2.34 1umdA1 LYS 37 H -0.01 0.12 -0.24 -0.55 8.42 7.74 1umdA1 LYS 37 HA -0.03 0.11 0.46 -0.75 4.32 4.11 1umdA1 LYS 37 HB2 -0.02 -0.01 0.10 -0.04 1.87 1.90 1umdA1 LYS 37 HB3 -0.05 0.03 0.08 -0.04 1.79 1.80 1umdA1 LYS 37 HG2 -0.23 -0.03 -0.11 -0.04 1.46 1.04 1umdA1 LYS 37 HG3 -0.12 0.04 0.05 -0.04 1.46 1.39 1umdA1 LYS 37 HD2 -0.00 0.03 0.02 -0.04 1.69 1.70 1umdA1 LYS 37 HD3 -0.05 -0.09 0.02 -0.04 1.68 1.53 1umdA1 LYS 37 HE2 0.09 0.07 -0.01 -0.04 2.99 3.09 1umdA1 LYS 37 HE3 -0.30 -0.07 -0.04 -0.04 2.99 2.54 1umdA1 LEU 38 H 0.01 0.48 -0.21 -0.55 8.37 8.11 1umdA1 LEU 38 HA 0.12 0.01 0.37 -0.75 4.35 4.10 1umdA1 LEU 38 HB2 0.06 0.13 0.11 -0.04 1.64 1.91 1umdA1 LEU 38 HB3 0.21 -0.04 -0.06 -0.04 1.64 1.71 1umdA1 LEU 38 HG 0.05 0.05 -0.17 -0.04 1.64 1.52 1umdA1 LEU 38 HD13 0.10 -0.00 -0.12 -0.04 0.93 0.87 1umdA1 LEU 38 HD23 0.21 -0.02 -0.05 -0.04 0.89 0.99 1umdA1 ARG 39 H 0.06 0.58 -0.13 -0.55 8.46 8.41 1umdA1 ARG 39 HA 0.34 0.00 0.46 -0.75 4.34 4.40 1umdA1 ARG 39 HB2 0.01 0.12 0.15 -0.04 1.90 2.14 1umdA1 ARG 39 HB3 0.17 -0.07 0.04 -0.04 1.80 1.90 1umdA1 ARG 39 HG2 -0.70 0.03 0.11 -0.04 1.67 1.07 1umdA1 ARG 39 HG3 -0.16 -0.03 0.08 -0.04 1.67 1.52 1umdA1 ARG 39 HD2 -0.40 0.02 0.03 -0.04 3.22 2.83 1umdA1 ARG 39 HD3 -0.23 0.01 -0.08 -0.04 3.22 2.87 1umdA1 ARG 40 H 0.11 0.39 -0.37 -0.55 8.46 8.04 1umdA1 ARG 40 HA 0.19 -0.01 0.46 -0.75 4.34 4.23 1umdA1 ARG 40 HB2 0.06 0.11 0.14 -0.04 1.90 2.17 1umdA1 ARG 40 HB3 -0.09 0.14 0.10 -0.04 1.80 1.92 1umdA1 ARG 40 HG2 0.08 -0.03 -0.06 -0.04 1.67 1.63 1umdA1 ARG 40 HG3 0.11 -0.06 0.05 -0.04 1.67 1.73 1umdA1 ARG 40 HD2 0.14 0.06 -0.02 -0.04 3.22 3.36 1umdA1 ARG 40 HD3 0.15 0.03 -0.01 -0.04 3.22 3.35 1umdA1 LEU 41 H 0.03 0.48 -0.22 -0.55 8.37 8.12 1umdA1 LEU 41 HA -0.16 0.07 0.36 -0.75 4.35 3.87 1umdA1 LEU 41 HB2 0.09 0.22 0.15 -0.04 1.64 2.05 1umdA1 LEU 41 HB3 -0.25 -0.13 -0.05 -0.04 1.64 1.17 1umdA1 LEU 41 HG -0.31 0.23 0.03 -0.04 1.64 1.55 1umdA1 LEU 41 HD13 -0.40 -0.03 -0.08 -0.04 0.93 0.38 1umdA1 LEU 41 HD23 -0.41 -0.00 -0.08 -0.04 0.89 0.35 1umdA1 TYR 42 H 0.54 0.40 -0.27 -0.55 8.29 8.42 1umdA1 TYR 42 HA 0.33 -0.04 0.39 -0.75 4.56 4.49 1umdA1 TYR 42 HB2 0.44 0.03 0.06 -0.04 3.06 3.56 1umdA1 TYR 42 HB3 0.48 0.19 0.14 -0.04 2.98 3.76 1umdA1 TYR 42 HD2 0.26 0.02 -0.07 -0.04 7.15 7.33 1umdA1 TYR 42 HE2 0.11 0.05 -0.02 -0.04 6.85 6.94 1umdA1 ARG 43 H 0.34 0.67 -0.06 -0.55 8.46 8.86 1umdA1 ARG 43 HA -0.11 -0.05 0.38 -0.75 4.34 3.81 1umdA1 ARG 43 HB2 0.27 0.20 0.19 -0.04 1.90 2.53 1umdA1 ARG 43 HB3 0.11 0.10 0.12 -0.04 1.80 2.10 1umdA1 ARG 43 HG2 -0.10 -0.08 0.06 -0.04 1.67 1.51 1umdA1 ARG 43 HG3 0.12 0.02 0.01 -0.04 1.67 1.77 1umdA1 ARG 43 HD2 0.04 0.07 -0.09 -0.04 3.22 3.20 1umdA1 ARG 43 HD3 -0.03 -0.10 -0.13 -0.04 3.22 2.93 1umdA1 ASP 44 H 0.07 0.79 -0.14 -0.55 8.40 8.58 1umdA1 ASP 44 HA 0.01 0.01 0.44 -0.75 4.63 4.34 1umdA1 ASP 44 HB2 0.12 0.13 0.11 -0.04 2.71 3.03 1umdA1 ASP 44 HB3 0.09 -0.08 0.02 -0.04 2.70 2.68 1umdA1 MET 45 H -0.02 0.50 -0.28 -0.55 8.47 8.13 1umdA1 MET 45 HA -0.02 -0.01 0.51 -0.75 4.52 4.24 1umdA1 MET 45 HB2 -0.06 0.20 0.16 -0.04 2.15 2.41 1umdA1 MET 45 HB3 -0.02 -0.17 -0.04 -0.04 2.03 1.76 1umdA1 MET 45 HG2 0.00 -0.02 -0.19 -0.04 2.63 2.39 1umdA1 MET 45 HG3 0.00 0.32 -0.01 -0.04 2.56 2.83 1umdA1 MET 45 HE3 0.10 0.02 -0.12 -0.04 2.10 2.07 1umdA1 LEU 46 H -0.22 0.62 -0.11 -0.55 8.37 8.11 1umdA1 LEU 46 HA -0.13 -0.04 0.45 -0.75 4.35 3.88 1umdA1 LEU 46 HB2 -0.22 0.23 0.16 -0.04 1.64 1.77 1umdA1 LEU 46 HB3 -0.16 -0.05 -0.01 -0.04 1.64 1.38 1umdA1 LEU 46 HG -0.85 0.15 0.02 -0.04 1.64 0.92 1umdA1 LEU 46 HD13 -0.19 -0.01 -0.02 -0.04 0.93 0.66 1umdA1 LEU 46 HD23 -0.17 -0.03 -0.01 -0.04 0.89 0.64 1umdA1 ALA 47 H -0.08 0.56 -0.13 -0.55 8.40 8.21 1umdA1 ALA 47 HA -0.06 0.00 0.39 -0.75 4.34 3.92 1umdA1 ALA 47 HB3 -0.04 0.05 0.07 -0.04 1.41 1.46 1umdA1 ALA 48 H -0.04 0.57 -0.23 -0.55 8.40 8.16 1umdA1 ALA 48 HA -0.04 0.04 0.45 -0.75 4.34 4.04 1umdA1 ALA 48 HB3 -0.02 0.02 0.14 -0.04 1.41 1.51 1umdA1 ARG 49 H -0.03 0.63 -0.12 -0.55 8.46 8.39 1umdA1 ARG 49 HA 0.01 -0.10 0.46 -0.75 4.34 3.96 1umdA1 ARG 49 HB2 0.01 -0.04 0.18 -0.04 1.90 2.00 1umdA1 ARG 49 HB3 -0.03 0.18 0.22 -0.04 1.80 2.14 1umdA1 ARG 49 HG2 0.02 0.01 0.02 -0.04 1.67 1.68 1umdA1 ARG 49 HG3 0.01 0.04 -0.18 -0.04 1.67 1.50 1umdA1 ARG 49 HD2 0.06 0.06 0.04 -0.04 3.22 3.33 1umdA1 ARG 49 HD3 0.05 -0.07 0.14 -0.04 3.22 3.30 1umdA1 MET 50 H -0.04 0.71 -0.10 -0.55 8.47 8.49 1umdA1 MET 50 HA -0.03 0.00 0.45 -0.75 4.52 4.19 1umdA1 MET 50 HB2 -0.05 0.11 0.12 -0.04 2.15 2.29 1umdA1 MET 50 HB3 -0.04 -0.03 -0.00 -0.04 2.03 1.93 1umdA1 MET 50 HG2 -0.03 -0.04 0.02 -0.04 2.63 2.54 1umdA1 MET 50 HG3 -0.04 0.04 0.07 -0.04 2.56 2.59 1umdA1 MET 50 HE3 -0.03 0.00 0.02 -0.04 2.10 2.05 1umdA1 LEU 51 H -0.08 0.54 -0.24 -0.55 8.37 8.04 1umdA1 LEU 51 HA -0.10 0.05 0.45 -0.75 4.35 3.99 1umdA1 LEU 51 HB2 -0.11 0.08 0.10 -0.04 1.64 1.67 1umdA1 LEU 51 HB3 -0.16 0.08 0.16 -0.04 1.64 1.68 1umdA1 LEU 51 HG -0.89 -0.07 -0.28 -0.04 1.64 0.37 1umdA1 LEU 51 HD13 -0.04 -0.00 0.01 -0.04 0.93 0.85 1umdA1 LEU 51 HD23 -0.16 -0.02 -0.11 -0.04 0.89 0.57 1umdA1 ASP 52 H -0.12 0.52 -0.16 -0.55 8.40 8.09 1umdA1 ASP 52 HA -0.35 0.01 0.41 -0.75 4.63 3.95 1umdA1 ASP 52 HB2 -0.00 0.13 0.18 -0.04 2.71 2.98 1umdA1 ASP 52 HB3 -0.00 0.15 0.16 -0.04 2.70 2.97 1umdA1 GLU 53 H -0.04 0.50 -0.14 -0.55 8.60 8.38 1umdA1 GLU 53 HA 0.01 -0.00 0.46 -0.75 4.29 4.01 1umdA1 GLU 53 HB2 -0.01 0.11 0.11 -0.04 2.09 2.27 1umdA1 GLU 53 HB3 0.00 -0.01 0.08 -0.04 1.99 2.02 1umdA1 GLU 53 HG2 0.02 -0.07 0.03 -0.04 2.34 2.28 1umdA1 GLU 53 HG3 0.00 0.32 0.15 -0.04 2.34 2.77 1umdA1 ARG 54 H -0.02 0.40 -0.40 -0.55 8.46 7.89 1umdA1 ARG 54 HA 0.02 0.04 0.47 -0.75 4.34 4.12 1umdA1 ARG 54 HB2 -0.00 0.16 0.24 -0.04 1.90 2.27 1umdA1 ARG 54 HB3 0.10 0.01 -0.01 -0.04 1.80 1.86 1umdA1 ARG 54 HG2 0.01 -0.01 0.02 -0.04 1.67 1.65 1umdA1 ARG 54 HG3 0.01 -0.03 -0.01 -0.04 1.67 1.61 1umdA1 ARG 54 HD2 0.03 0.02 -0.04 -0.04 3.22 3.19 1umdA1 ARG 54 HD3 0.02 -0.08 0.11 -0.04 3.22 3.24 1umdA1 TYR 55 H 0.12 0.45 -0.17 -0.55 8.29 8.14 1umdA1 TYR 55 HA -0.08 0.04 0.39 -0.75 4.56 4.15 1umdA1 TYR 55 HB2 -0.12 0.20 0.23 -0.04 3.06 3.33 1umdA1 TYR 55 HB3 -0.12 -0.08 -0.04 -0.04 2.98 2.70 1umdA1 TYR 55 HD2 -0.21 -0.06 -0.04 -0.04 7.15 6.80 1umdA1 TYR 55 HE2 -0.27 -0.01 -0.03 -0.04 6.85 6.49 1umdA1 THR 56 H 0.07 0.37 -0.26 -0.55 8.28 7.90 1umdA1 THR 56 HA 0.01 0.00 0.36 -0.75 4.39 4.01 1umdA1 THR 56 HB 0.02 0.22 0.13 -0.04 4.32 4.65 1umdA1 THR 56 HG23 0.00 -0.01 -0.06 -0.04 1.22 1.12 1umdA1 ILE 57 H 0.02 0.33 -0.33 -0.55 8.25 7.72 1umdA1 ILE 57 HA -0.00 0.03 0.46 -0.75 4.18 3.91 1umdA1 ILE 57 HB 0.01 0.17 0.17 -0.04 1.89 2.21 1umdA1 ILE 57 HG12 0.00 -0.03 0.03 -0.04 1.49 1.44 1umdA1 ILE 57 HG13 0.01 0.10 0.10 -0.04 1.21 1.38 1umdA1 ILE 57 HG23 -0.00 -0.01 -0.10 -0.04 0.93 0.78 1umdA1 ILE 57 HD13 0.00 -0.02 0.00 -0.04 0.88 0.82 1umdA1 LEU 58 H -0.00 0.49 -0.10 -0.55 8.37 8.21 1umdA1 LEU 58 HA -0.03 0.03 0.37 -0.75 4.35 3.97 1umdA1 LEU 58 HB2 -0.11 0.10 0.13 -0.04 1.64 1.72 1umdA1 LEU 58 HB3 -0.10 -0.04 -0.06 -0.04 1.64 1.40 1umdA1 LEU 58 HG -0.00 0.18 -0.03 -0.04 1.64 1.75 1umdA1 LEU 58 HD13 -0.15 -0.02 -0.09 -0.04 0.93 0.64 1umdA1 LEU 58 HD23 -0.03 -0.00 -0.05 -0.04 0.89 0.76 1umdA1 ILE 59 H -0.04 0.48 -0.26 -0.55 8.25 7.88 1umdA1 ILE 59 HA -0.04 0.22 0.46 -0.75 4.18 4.06 1umdA1 ILE 59 HB -0.04 0.07 0.15 -0.04 1.89 2.04 1umdA1 ILE 59 HG12 -0.09 -0.01 -0.18 -0.04 1.49 1.17 1umdA1 ILE 59 HG13 -0.09 -0.15 -0.10 -0.04 1.21 0.84 1umdA1 ILE 59 HG23 -0.03 0.00 -0.16 -0.04 0.93 0.71 1umdA1 ILE 59 HD13 -0.04 0.06 -0.27 -0.04 0.88 0.59 1umdA1 ARG 60 H -0.02 0.51 -0.02 -0.55 8.46 8.38 1umdA1 ARG 60 HA -0.01 0.01 0.40 -0.75 4.34 3.99 1umdA1 ARG 60 HB2 -0.01 0.01 0.17 -0.04 1.90 2.03 1umdA1 ARG 60 HB3 -0.01 0.05 0.17 -0.04 1.80 1.98 1umdA1 ARG 60 HG2 -0.01 0.02 -0.08 -0.04 1.67 1.57 1umdA1 ARG 60 HG3 -0.01 -0.03 0.09 -0.04 1.67 1.69 1umdA1 ARG 60 HD2 -0.00 -0.04 0.00 -0.04 3.22 3.14 1umdA1 ARG 60 HD3 -0.00 -0.03 0.01 -0.04 3.22 3.15 1umdA1 THR 61 H -0.02 0.41 -0.38 -0.55 8.28 7.74 1umdA1 THR 61 HA -0.01 0.15 0.81 -0.75 4.39 4.58 1umdA1 THR 61 HB -0.01 -0.04 0.14 -0.04 4.32 4.37 1umdA1 THR 61 HG23 -0.01 0.01 -0.03 -0.04 1.22 1.15 1umdA1 GLY 62 H -0.02 0.46 -0.33 -0.55 8.43 8.00 1umdA1 GLY 62 HA2 -0.02 0.08 0.32 -0.51 4.01 3.88 1umdA1 GLY 62 HA3 -0.02 0.01 0.41 -0.51 4.01 3.91 1umdA1 LYS 63 H -0.03 0.36 -0.09 -0.55 8.42 8.11 1umdA1 LYS 63 HA -0.03 0.09 0.50 -0.75 4.32 4.13 1umdA1 LYS 63 HB2 -0.05 -0.10 0.09 -0.04 1.87 1.77 1umdA1 LYS 63 HB3 -0.04 -0.04 0.01 -0.04 1.79 1.68 1umdA1 LYS 63 HG2 -0.02 0.07 -0.12 -0.04 1.46 1.34 1umdA1 LYS 63 HG3 -0.03 -0.10 -0.01 -0.04 1.46 1.28 1umdA1 LYS 63 HD2 -0.03 -0.03 -0.01 -0.04 1.69 1.58 1umdA1 LYS 63 HD3 -0.02 0.08 -0.04 -0.04 1.68 1.65 1umdA1 LYS 63 HE2 -0.02 0.05 -0.03 -0.04 2.99 2.95 1umdA1 LYS 63 HE3 -0.02 -0.07 -0.04 -0.04 2.99 2.82 1umdA1 THR 64 H -0.05 0.31 -0.11 -0.55 8.28 7.88 1umdA1 THR 64 HA -0.05 0.33 0.82 -0.75 4.39 4.74 1umdA1 THR 64 HB -0.14 -0.03 -0.22 -0.04 4.32 3.89 1umdA1 THR 64 HG23 -0.15 -0.07 -0.33 -0.04 1.22 0.63 1umdA1 SER 65 H 0.00 0.24 0.15 -0.55 8.46 8.31 1umdA1 SER 65 HA 0.02 0.21 0.70 -0.75 4.49 4.66 1umdA1 SER 65 HB2 0.03 -0.03 0.11 -0.04 3.95 4.02 1umdA1 SER 65 HB3 0.01 0.08 0.05 -0.04 3.93 4.02 1umdA1 PHE 66 H 0.07 0.19 -0.06 -0.55 8.34 7.99 1umdA1 PHE 66 HA -0.03 0.06 0.67 -0.75 4.62 4.57 1umdA1 PHE 66 HB2 -0.02 0.14 -0.28 -0.04 3.15 2.95 1umdA1 PHE 66 HB3 -0.02 0.02 -0.07 -0.04 3.06 2.96 1umdA1 PHE 66 HD2 0.00 0.06 -0.23 -0.04 7.28 7.07 1umdA1 PHE 66 HE2 -0.05 -0.04 -0.13 -0.04 7.38 7.11 1umdA1 PHE 66 HZ -0.21 -0.04 -0.10 -0.04 7.32 6.92 1umdA1 ILE 67 H -0.74 0.12 0.20 -0.55 8.25 7.28 1umdA1 ILE 67 HA -0.19 0.20 0.67 -0.75 4.18 4.11 1umdA1 ILE 67 HB 0.02 -0.05 -0.05 -0.04 1.89 1.77 1umdA1 ILE 67 HG12 -0.17 0.01 -0.03 -0.04 1.49 1.26 1umdA1 ILE 67 HG13 -0.19 -0.07 -0.24 -0.04 1.21 0.67 1umdA1 ILE 67 HG23 -0.18 0.04 -0.28 -0.04 0.93 0.47 1umdA1 ILE 67 HD13 -0.02 0.03 -0.21 -0.04 0.88 0.64 1umdA1 ALA 68 H 0.03 0.22 0.01 -0.55 8.40 8.11 1umdA1 ALA 68 HA -0.25 0.25 0.92 -0.75 4.34 4.51 1umdA1 ALA 68 HB3 0.09 0.02 0.03 -0.04 1.41 1.51 1umdA1 PRO 69 HA 0.06 -0.10 0.44 -0.51 4.44 4.34 1umdA1 PRO 69 HB2 -0.00 0.13 0.02 -0.04 2.28 2.39 1umdA1 PRO 69 HB3 0.03 -0.08 0.07 -0.04 2.02 2.00 1umdA1 PRO 69 HG2 -0.02 0.06 -0.08 -0.04 2.03 1.95 1umdA1 PRO 69 HG3 -0.01 0.01 -0.05 -0.04 2.03 1.93 1umdA1 PRO 69 HD2 -0.11 0.39 -0.14 -0.04 3.68 3.78 1umdA1 PRO 69 HD3 -0.15 0.11 -0.29 -0.04 3.65 3.27 1umdA1 ALA 70 H 0.05 0.07 0.26 -0.55 8.40 8.23 1umdA1 ALA 70 HA -0.36 0.28 0.90 -0.75 4.34 4.41 1umdA1 ALA 70 HB3 -0.40 0.03 0.18 -0.04 1.41 1.19 1umdA1 ALA 71 H 0.04 0.08 -0.02 -0.55 8.40 7.95 1umdA1 ALA 71 HA 0.10 -0.03 0.50 -0.75 4.34 4.16 1umdA1 ALA 71 HB3 0.20 0.03 0.12 -0.04 1.41 1.72 1umdA1 GLY 72 H 0.11 0.01 0.33 -0.55 8.43 8.33 1umdA1 GLY 72 HA2 -0.17 -0.01 0.48 -0.51 4.01 3.81 1umdA1 GLY 72 HA3 -0.47 0.46 1.02 -0.51 4.01 4.52 1umdA1 HIS 73 H 0.14 0.63 0.11 -0.55 8.41 8.75 1umdA1 HIS 73 HA -0.05 0.18 0.81 -0.75 4.63 4.81 1umdA1 HIS 73 HB2 -0.10 0.22 0.16 -0.04 3.26 3.51 1umdA1 HIS 73 HB3 -0.08 -0.11 0.14 -0.04 3.20 3.10 1umdA1 HIS 73 HD2 -0.11 0.11 -0.34 -0.04 6.97 6.58 1umdA1 HIS 73 HE1 0.03 0.00 -0.05 -0.04 7.75 7.68 1umdA1 GLU 74 H 0.06 0.01 -0.01 -0.55 8.60 8.11 1umdA1 GLU 74 HA 0.02 0.05 0.33 -0.75 4.29 3.94 1umdA1 GLU 74 HB2 0.05 -0.04 0.12 -0.04 2.09 2.18 1umdA1 GLU 74 HB3 0.02 0.07 0.02 -0.04 1.99 2.06 1umdA1 GLU 74 HG2 0.01 0.24 0.12 -0.04 2.34 2.67 1umdA1 GLU 74 HG3 0.01 -0.00 0.01 -0.04 2.34 2.32 1umdA1 ALA 75 H 0.03 0.16 -0.14 -0.55 8.40 7.90 1umdA1 ALA 75 HA -0.02 0.06 0.38 -0.75 4.34 4.00 1umdA1 ALA 75 HB3 -0.00 0.09 -0.16 -0.04 1.41 1.30 1umdA1 ALA 76 H -0.01 0.16 -0.21 -0.55 8.40 7.79 1umdA1 ALA 76 HA -0.01 0.05 0.35 -0.75 4.34 3.97 1umdA1 ALA 76 HB3 -0.04 0.04 0.06 -0.04 1.41 1.43 1umdA1 GLN 77 H 0.02 0.59 -0.04 -0.55 8.47 8.49 1umdA1 GLN 77 HA 0.02 0.07 0.36 -0.75 4.36 4.05 1umdA1 GLN 77 HB2 -0.00 0.03 -0.02 -0.04 2.15 2.12 1umdA1 GLN 77 HB3 -0.01 -0.07 -0.19 -0.04 2.02 1.71 1umdA1 GLN 77 HG2 -0.00 0.02 -0.01 -0.04 2.40 2.37 1umdA1 GLN 77 HG3 0.04 0.06 0.01 -0.04 2.39 2.46 1umdA1 GLN 77 HE21 -0.33 0.37 0.08 -0.04 6.97 7.05 1umdA1 GLN 77 HE22 -0.03 -0.01 -0.06 -0.04 7.69 7.55 1umdA1 VAL 78 H 0.02 0.60 -0.14 -0.55 8.24 8.17 1umdA1 VAL 78 HA 0.06 0.08 0.38 -0.75 4.13 3.89 1umdA1 VAL 78 HB 0.02 0.05 0.09 -0.04 2.12 2.25 1umdA1 VAL 78 HG13 0.14 0.05 -0.10 -0.04 0.97 1.01 1umdA1 VAL 78 HG23 0.03 -0.04 -0.17 -0.04 0.95 0.73 1umdA1 ALA 79 H 0.03 0.47 -0.24 -0.55 8.40 8.11 1umdA1 ALA 79 HA 0.14 0.01 0.35 -0.75 4.34 4.09 1umdA1 ALA 79 HB3 0.05 0.01 -0.02 -0.04 1.41 1.40 1umdA1 ILE 80 H 0.04 0.44 -0.26 -0.55 8.25 7.92 1umdA1 ILE 80 HA 0.02 0.04 0.30 -0.75 4.18 3.78 1umdA1 ILE 80 HB 0.03 0.05 0.05 -0.04 1.89 1.97 1umdA1 ILE 80 HG12 -0.02 -0.02 -0.08 -0.04 1.49 1.33 1umdA1 ILE 80 HG13 0.00 0.17 0.02 -0.04 1.21 1.36 1umdA1 ILE 80 HG23 0.02 -0.00 -0.21 -0.04 0.93 0.70 1umdA1 ILE 80 HD13 -0.01 -0.05 -0.16 -0.04 0.88 0.62 1umdA1 ALA 81 H 0.02 0.36 -0.27 -0.55 8.40 7.97 1umdA1 ALA 81 HA -0.03 0.02 0.28 -0.75 4.34 3.86 1umdA1 ALA 81 HB3 -0.12 0.03 -0.08 -0.04 1.41 1.20 1umdA1 HIS 82 H 0.13 0.30 -0.41 -0.55 8.41 7.88 1umdA1 HIS 82 HA 0.08 0.23 0.78 -0.75 4.63 4.96 1umdA1 HIS 82 HB2 0.08 0.02 0.06 -0.04 3.26 3.38 1umdA1 HIS 82 HB3 0.05 -0.08 0.06 -0.04 3.20 3.19 1umdA1 HIS 82 HD2 -0.00 0.12 -0.04 -0.04 6.97 7.00 1umdA1 HIS 82 HE1 0.02 -0.03 -0.05 -0.04 7.75 7.65 1umdA1 ALA 83 H 0.12 0.30 -0.23 -0.55 8.40 8.05 1umdA1 ALA 83 HA -0.04 0.03 0.58 -0.75 4.34 4.16 1umdA1 ALA 83 HB3 -0.12 -0.02 0.00 -0.04 1.41 1.23 1umdA1 ILE 84 H 0.05 0.19 -0.41 -0.55 8.25 7.53 1umdA1 ILE 84 HA 0.06 0.19 0.81 -0.75 4.18 4.48 1umdA1 ILE 84 HB 0.07 -0.12 0.01 -0.04 1.89 1.81 1umdA1 ILE 84 HG12 0.03 0.15 -0.08 -0.04 1.49 1.54 1umdA1 ILE 84 HG13 0.03 0.07 -0.44 -0.04 1.21 0.83 1umdA1 ILE 84 HG23 0.03 -0.00 -0.20 -0.04 0.93 0.71 1umdA1 ILE 84 HD13 0.05 -0.03 -0.24 -0.04 0.88 0.63 1umdA1 ARG 85 H 0.14 0.11 0.07 -0.55 8.46 8.22 1umdA1 ARG 85 HA 0.08 0.25 0.83 -0.75 4.34 4.74 1umdA1 ARG 85 HB2 0.35 -0.12 0.21 -0.04 1.90 2.30 1umdA1 ARG 85 HB3 0.13 0.07 0.03 -0.04 1.80 1.99 1umdA1 ARG 85 HG2 0.07 0.04 -0.06 -0.04 1.67 1.68 1umdA1 ARG 85 HG3 0.13 -0.02 -0.11 -0.04 1.67 1.63 1umdA1 ARG 85 HD2 0.11 0.02 -0.00 -0.04 3.22 3.32 1umdA1 ARG 85 HD3 -0.10 -0.00 -0.01 -0.04 3.22 3.06 1umdA1 PRO 86 HA 0.02 0.03 0.46 -0.51 4.44 4.44 1umdA1 PRO 86 HB2 -0.03 0.08 0.08 -0.04 2.28 2.37 1umdA1 PRO 86 HB3 -0.04 0.03 0.18 -0.04 2.02 2.14 1umdA1 PRO 86 HG2 0.00 -0.06 0.14 -0.04 2.03 2.07 1umdA1 PRO 86 HG3 -0.04 0.07 0.11 -0.04 2.03 2.13 1umdA1 PRO 86 HD2 0.04 0.05 0.29 -0.04 3.68 4.02 1umdA1 PRO 86 HD3 -0.00 0.35 0.07 -0.04 3.65 4.02 1umdA1 GLY 87 H -0.01 0.26 0.14 -0.55 8.43 8.27 1umdA1 GLY 87 HA2 -0.04 0.05 0.41 -0.51 4.01 3.92 1umdA1 GLY 87 HA3 0.02 0.09 0.66 -0.51 4.01 4.27 1umdA1 PHE 88 H 0.18 0.34 -0.33 -0.55 8.34 7.98 1umdA1 PHE 88 HA 0.07 0.14 0.87 -0.75 4.62 4.94 1umdA1 PHE 88 HB2 0.04 -0.03 -0.06 -0.04 3.15 3.06 1umdA1 PHE 88 HB3 0.04 0.01 0.13 -0.04 3.06 3.20 1umdA1 PHE 88 HD2 0.06 -0.04 0.01 -0.04 7.28 7.27 1umdA1 PHE 88 HE2 0.04 0.09 -0.05 -0.04 7.38 7.42 1umdA1 PHE 88 HZ 0.03 0.22 -0.18 -0.04 7.32 7.35 1umdA1 ASP 89 H 0.18 0.40 0.26 -0.55 8.40 8.69 1umdA1 ASP 89 HA -0.08 0.02 0.68 -0.75 4.63 4.50 1umdA1 ASP 89 HB2 0.09 -0.07 0.05 -0.04 2.71 2.74 1umdA1 ASP 89 HB3 0.07 0.17 0.16 -0.04 2.70 3.06 1umdA1 TRP 90 H 0.28 0.51 0.40 -0.55 7.97 8.62 1umdA1 TRP 90 HA -0.02 0.30 0.99 -0.75 4.62 5.14 1umdA1 TRP 90 HB2 0.07 -0.04 0.11 -0.04 3.23 3.33 1umdA1 TRP 90 HB3 0.02 -0.03 0.01 -0.04 3.23 3.18 1umdA1 TRP 90 HD1 -0.12 0.09 -0.23 -0.04 7.22 6.93 1umdA1 TRP 90 HE1 -0.05 0.03 -0.06 -0.04 10.20 10.08 1umdA1 TRP 90 HE3 -0.40 -0.00 -0.06 -0.04 7.59 7.09 1umdA1 TRP 90 HZ2 0.02 0.00 -0.03 -0.04 7.44 7.39 1umdA1 TRP 90 HZ3 0.09 -0.05 -0.07 -0.04 7.13 7.06 1umdA1 TRP 90 HH2 0.08 -0.04 -0.04 -0.04 7.19 7.15 1umdA1 VAL 91 H -0.01 0.82 0.44 -0.55 8.24 8.94 1umdA1 VAL 91 HA 0.17 0.22 1.04 -0.75 4.13 4.80 1umdA1 VAL 91 HB 0.17 -0.03 0.10 -0.04 2.12 2.33 1umdA1 VAL 91 HG13 0.11 -0.04 -0.19 -0.04 0.97 0.81 1umdA1 VAL 91 HG23 0.12 0.02 -0.26 -0.04 0.95 0.80 1umdA1 PHE 92 H 0.31 0.70 0.28 -0.55 8.34 9.08 1umdA1 PHE 92 HA 0.12 0.20 0.88 -0.75 4.62 5.06 1umdA1 PHE 92 HB2 0.12 -0.04 0.24 -0.04 3.15 3.43 1umdA1 PHE 92 HB3 0.29 0.01 0.11 -0.04 3.06 3.43 1umdA1 PHE 92 HD2 -0.02 0.05 -0.16 -0.04 7.28 7.11 1umdA1 PHE 92 HE2 -0.75 -0.01 -0.16 -0.04 7.38 6.42 1umdA1 PHE 92 HZ -0.39 0.00 -0.11 -0.04 7.32 6.79 1umdA1 PRO 93 HA 0.11 0.01 0.67 -0.51 4.44 4.72 1umdA1 PRO 93 HB2 -0.13 -0.01 0.07 -0.04 2.28 2.17 1umdA1 PRO 93 HB3 -0.16 -0.02 -0.03 -0.04 2.02 1.76 1umdA1 PRO 93 HG2 -0.52 0.06 -0.21 -0.04 2.03 1.32 1umdA1 PRO 93 HG3 -2.31 -0.00 -0.17 -0.04 2.03 -0.49 1umdA1 PRO 93 HD2 -0.36 0.38 0.10 -0.04 3.68 3.76 1umdA1 PRO 93 HD3 -0.63 0.13 -0.42 -0.04 3.65 2.70 1umdA1 TYR 94 H 0.02 0.02 0.17 -0.55 8.29 7.94 1umdA1 TYR 94 HA -0.31 0.30 0.81 -0.75 4.56 4.60 1umdA1 TYR 94 HB2 -0.28 -0.00 0.22 -0.04 3.06 2.96 1umdA1 TYR 94 HB3 -0.15 0.19 0.04 -0.04 2.98 3.02 1umdA1 TYR 94 HD2 -0.69 0.11 -0.08 -0.04 7.15 6.45 1umdA1 TYR 94 HE2 -0.21 0.07 -0.08 -0.04 6.85 6.58 1umdA1 TYR 95 H -0.14 0.20 0.14 -0.55 8.29 7.94 1umdA1 TYR 95 HA -0.16 0.27 0.38 -0.75 4.56 4.30 1umdA1 TYR 95 HB2 -0.03 0.04 0.11 -0.04 3.06 3.15 1umdA1 TYR 95 HB3 -0.25 0.11 0.12 -0.04 2.98 2.93 1umdA1 TYR 95 HD2 0.03 0.09 -0.10 -0.04 7.15 7.12 1umdA1 TYR 95 HE2 0.17 0.02 0.03 -0.04 6.85 7.03 1umdA1 ARG 96 H -1.50 0.02 -0.29 -0.55 8.46 6.13 1umdA1 ARG 96 HA -0.23 0.27 0.73 -0.75 4.34 4.36 1umdA1 ARG 96 HB2 -0.45 -0.02 0.05 -0.04 1.90 1.44 1umdA1 ARG 96 HB3 -0.82 -0.06 0.00 -0.04 1.80 0.89 1umdA1 ARG 96 HG2 -0.53 -0.15 0.11 -0.04 1.67 1.05 1umdA1 ARG 96 HG3 -0.22 0.21 -0.11 -0.04 1.67 1.52 1umdA1 ARG 96 HD2 -0.59 -0.11 0.00 -0.04 3.22 2.48 1umdA1 ARG 96 HD3 -0.43 0.22 0.04 -0.04 3.22 3.00 1umdA1 ASP 97 H -0.45 0.54 -0.28 -0.55 8.40 7.66 1umdA1 ASP 97 HA -0.27 0.08 0.64 -0.75 4.63 4.32 1umdA1 ASP 97 HB2 -0.06 0.28 0.13 -0.04 2.71 3.02 1umdA1 ASP 97 HB3 0.07 -0.06 0.20 -0.04 2.70 2.86 1umdA1 HIS 98 H -0.51 0.33 -0.36 -0.55 8.41 7.32 1umdA1 HIS 98 HA -0.01 0.13 0.39 -0.75 4.63 4.38 1umdA1 HIS 98 HB2 -0.08 0.01 0.01 -0.04 3.26 3.16 1umdA1 HIS 98 HB3 0.07 0.09 0.04 -0.04 3.20 3.36 1umdA1 HIS 98 HD2 -0.28 -0.01 -0.18 -0.04 6.97 6.46 1umdA1 HIS 98 HE1 -0.01 0.18 0.02 -0.04 7.75 7.90 1umdA1 GLY 99 H -0.27 0.15 -0.21 -0.55 8.43 7.56 1umdA1 GLY 99 HA2 -0.02 0.12 0.48 -0.51 4.01 4.08 1umdA1 GLY 99 HA3 -0.06 0.01 0.24 -0.51 4.01 3.68 1umdA1 LEU 100 H -0.06 0.06 -0.29 -0.55 8.37 7.54 1umdA1 LEU 100 HA -0.02 0.15 0.28 -0.75 4.35 4.01 1umdA1 LEU 100 HB2 0.02 -0.11 0.07 -0.04 1.64 1.58 1umdA1 LEU 100 HB3 0.06 0.13 0.13 -0.04 1.64 1.91 1umdA1 LEU 100 HG 0.25 0.06 -0.23 -0.04 1.64 1.68 1umdA1 LEU 100 HD13 0.04 0.05 -0.06 -0.04 0.93 0.91 1umdA1 LEU 100 HD23 0.09 -0.02 -0.08 -0.04 0.89 0.85 1umdA1 ALA 101 H -0.05 0.47 -0.16 -0.55 8.40 8.11 1umdA1 ALA 101 HA -0.67 0.08 0.28 -0.75 4.34 3.28 1umdA1 ALA 101 HB3 -0.32 0.02 0.00 -0.04 1.41 1.07 1umdA1 LEU 102 H -0.09 0.42 -0.33 -0.55 8.37 7.82 1umdA1 LEU 102 HA -0.10 0.13 0.38 -0.75 4.35 4.01 1umdA1 LEU 102 HB2 -0.05 0.02 0.09 -0.04 1.64 1.66 1umdA1 LEU 102 HB3 -0.05 0.05 0.11 -0.04 1.64 1.72 1umdA1 LEU 102 HG -0.04 0.02 -0.22 -0.04 1.64 1.36 1umdA1 LEU 102 HD13 -0.04 0.01 -0.02 -0.04 0.93 0.84 1umdA1 LEU 102 HD23 -0.05 -0.04 -0.18 -0.04 0.89 0.58 1umdA1 ALA 103 H -0.06 0.50 -0.13 -0.55 8.40 8.16 1umdA1 ALA 103 HA -0.03 -0.00 0.38 -0.75 4.34 3.94 1umdA1 ALA 103 HB3 -0.03 -0.00 0.06 -0.04 1.41 1.39 1umdA1 LEU 104 H -0.13 0.35 -0.47 -0.55 8.37 7.57 1umdA1 LEU 104 HA -0.13 0.12 0.45 -0.75 4.35 4.04 1umdA1 LEU 104 HB2 -0.11 0.06 0.04 -0.04 1.64 1.58 1umdA1 LEU 104 HB3 -0.23 0.01 0.03 -0.04 1.64 1.41 1umdA1 LEU 104 HG -0.09 -0.03 0.01 -0.04 1.64 1.49 1umdA1 LEU 104 HD13 -0.02 0.01 -0.01 -0.04 0.93 0.87 1umdA1 LEU 104 HD23 -0.04 0.01 -0.09 -0.04 0.89 0.73 1umdA1 GLY 105 H -0.11 0.32 -0.42 -0.55 8.43 7.67 1umdA1 GLY 105 HA2 -0.06 -0.01 0.19 -0.51 4.01 3.62 1umdA1 GLY 105 HA3 -0.07 0.19 0.81 -0.51 4.01 4.43 1umdA1 ILE 106 H -0.17 0.37 0.02 -0.55 8.25 7.92 1umdA1 ILE 106 HA -0.11 0.07 0.42 -0.75 4.18 3.81 1umdA1 ILE 106 HB -0.23 -0.02 -0.09 -0.04 1.89 1.52 1umdA1 ILE 106 HG12 -0.22 -0.04 -0.08 -0.04 1.49 1.12 1umdA1 ILE 106 HG13 -0.34 0.10 -0.04 -0.04 1.21 0.88 1umdA1 ILE 106 HG23 -0.11 -0.00 -0.19 -0.04 0.93 0.59 1umdA1 ILE 106 HD13 -0.74 -0.04 -0.13 -0.04 0.88 -0.06 1umdA1 PRO 107 HA -0.03 0.08 0.43 -0.51 4.44 4.40 1umdA1 PRO 107 HB2 -0.02 -0.16 0.12 -0.04 2.28 2.18 1umdA1 PRO 107 HB3 -0.02 0.04 0.13 -0.04 2.02 2.13 1umdA1 PRO 107 HG2 -0.03 0.05 0.12 -0.04 2.03 2.13 1umdA1 PRO 107 HG3 -0.03 0.15 0.13 -0.04 2.03 2.24 1umdA1 PRO 107 HD2 -0.05 0.01 0.21 -0.04 3.68 3.81 1umdA1 PRO 107 HD3 -0.06 0.29 0.30 -0.04 3.65 4.14 1umdA1 LEU 108 H -0.02 0.22 0.19 -0.55 8.37 8.21 1umdA1 LEU 108 HA -0.01 0.07 0.40 -0.75 4.35 4.06 1umdA1 LEU 108 HB2 -0.01 0.02 0.14 -0.04 1.64 1.75 1umdA1 LEU 108 HB3 0.00 -0.00 0.01 -0.04 1.64 1.60 1umdA1 LEU 108 HG -0.02 0.07 0.05 -0.04 1.64 1.70 1umdA1 LEU 108 HD13 -0.02 0.01 -0.13 -0.04 0.93 0.76 1umdA1 LEU 108 HD23 -0.01 -0.00 0.00 -0.04 0.89 0.83 1umdA1 LYS 109 H -0.01 0.08 -0.25 -0.55 8.42 7.69 1umdA1 LYS 109 HA -0.00 0.21 0.40 -0.75 4.32 4.17 1umdA1 LYS 109 HB2 -0.00 0.01 0.08 -0.04 1.87 1.92 1umdA1 LYS 109 HB3 -0.01 -0.05 0.04 -0.04 1.79 1.73 1umdA1 LYS 109 HG2 0.00 0.10 -0.29 -0.04 1.46 1.23 1umdA1 LYS 109 HG3 0.00 -0.00 -0.17 -0.04 1.46 1.25 1umdA1 LYS 109 HD2 0.01 0.09 -0.07 -0.04 1.69 1.67 1umdA1 LYS 109 HD3 0.00 -0.03 -0.04 -0.04 1.68 1.57 1umdA1 LYS 109 HE2 -0.00 -0.10 -0.00 -0.04 2.99 2.84 1umdA1 LYS 109 HE3 -0.00 0.05 -0.03 -0.04 2.99 2.96 1umdA1 GLU 110 H -0.01 0.19 -0.32 -0.55 8.60 7.92 1umdA1 GLU 110 HA 0.01 0.30 0.49 -0.75 4.29 4.33 1umdA1 GLU 110 HB2 -0.03 0.11 0.10 -0.04 2.09 2.23 1umdA1 GLU 110 HB3 -0.01 -0.04 0.03 -0.04 1.99 1.93 1umdA1 GLU 110 HG2 -0.00 0.20 0.12 -0.04 2.34 2.62 1umdA1 GLU 110 HG3 -0.01 -0.09 0.04 -0.04 2.34 2.24 1umdA1 LEU 111 H -0.01 0.42 -0.13 -0.55 8.37 8.11 1umdA1 LEU 111 HA 0.03 0.03 0.42 -0.75 4.35 4.08 1umdA1 LEU 111 HB2 0.02 0.04 0.10 -0.04 1.64 1.76 1umdA1 LEU 111 HB3 0.09 -0.06 -0.05 -0.04 1.64 1.58 1umdA1 LEU 111 HG -0.05 0.13 -0.19 -0.04 1.64 1.49 1umdA1 LEU 111 HD13 -0.04 -0.02 -0.14 -0.04 0.93 0.69 1umdA1 LEU 111 HD23 -0.03 -0.02 -0.09 -0.04 0.89 0.70 1umdA1 LEU 112 H 0.02 0.80 -0.06 -0.55 8.37 8.58 1umdA1 LEU 112 HA -0.02 0.01 0.46 -0.75 4.35 4.05 1umdA1 LEU 112 HB2 0.01 0.15 -0.00 -0.04 1.64 1.75 1umdA1 LEU 112 HB3 -0.01 0.00 -0.04 -0.04 1.64 1.55 1umdA1 LEU 112 HG 0.05 -0.02 0.01 -0.04 1.64 1.65 1umdA1 LEU 112 HD13 0.02 -0.03 -0.22 -0.04 0.93 0.66 1umdA1 LEU 112 HD23 0.08 -0.01 -0.06 -0.04 0.89 0.87 1umdA1 GLY 113 H 0.00 0.44 -0.38 -0.55 8.43 7.94 1umdA1 GLY 113 HA2 -0.00 0.05 0.36 -0.51 4.01 3.90 1umdA1 GLY 113 HA3 0.01 0.12 0.11 -0.51 4.01 3.74 1umdA1 GLN 114 H 0.01 0.40 -0.44 -0.55 8.47 7.89 1umdA1 GLN 114 HA 0.02 0.03 0.46 -0.75 4.36 4.11 1umdA1 GLN 114 HB2 0.04 0.09 0.13 -0.04 2.15 2.37 1umdA1 GLN 114 HB3 0.05 0.05 0.05 -0.04 2.02 2.13 1umdA1 GLN 114 HG2 0.05 -0.04 -0.04 -0.04 2.40 2.32 1umdA1 GLN 114 HG3 0.07 -0.01 -0.21 -0.04 2.39 2.21 1umdA1 GLN 114 HE21 0.08 0.44 -0.39 -0.04 6.97 7.05 1umdA1 GLN 114 HE22 0.04 -0.04 -0.17 -0.04 7.69 7.48 1umdA1 MET 115 H -0.02 0.31 -0.19 -0.55 8.47 8.03 1umdA1 MET 115 HA -0.05 -0.10 0.48 -0.75 4.52 4.09 1umdA1 MET 115 HB2 -0.15 0.13 0.15 -0.04 2.15 2.24 1umdA1 MET 115 HB3 -0.26 -0.04 0.04 -0.04 2.03 1.73 1umdA1 MET 115 HG2 -0.08 0.31 0.11 -0.04 2.63 2.94 1umdA1 MET 115 HG3 -0.63 -0.07 0.00 -0.04 2.56 1.82 1umdA1 MET 115 HE3 -0.64 0.01 0.09 -0.04 2.10 1.52 1umdA1 LEU 116 H -0.04 0.37 -0.34 -0.55 8.37 7.82 1umdA1 LEU 116 HA -0.04 0.24 0.79 -0.75 4.35 4.58 1umdA1 LEU 116 HB2 -0.03 0.02 0.03 -0.04 1.64 1.62 1umdA1 LEU 116 HB3 -0.03 -0.00 0.01 -0.04 1.64 1.57 1umdA1 LEU 116 HG -0.04 0.17 0.02 -0.04 1.64 1.75 1umdA1 LEU 116 HD13 -0.08 -0.00 -0.25 -0.04 0.93 0.56 1umdA1 LEU 116 HD23 -0.03 -0.04 -0.10 -0.04 0.89 0.68 1umdA1 ALA 117 H -0.01 0.13 -0.32 -0.55 8.40 7.66 1umdA1 ALA 117 HA 0.00 -0.07 0.38 -0.75 4.34 3.89 1umdA1 ALA 117 HB3 -0.02 0.06 0.05 -0.04 1.41 1.46 1umdA1 THR 118 H -0.00 0.26 0.01 -0.55 8.28 7.99 1umdA1 THR 118 HA -0.04 0.21 0.76 -0.75 4.39 4.57 1umdA1 THR 118 HB -0.03 0.11 0.11 -0.04 4.32 4.46 1umdA1 THR 118 HG23 -0.03 -0.00 -0.18 -0.04 1.22 0.97 1umdA1 LYS 119 H -0.04 0.81 0.03 -0.55 8.42 8.67 1umdA1 LYS 119 HA 0.12 0.06 0.31 -0.75 4.32 4.06 1umdA1 LYS 119 HB2 -0.01 0.11 -0.06 -0.04 1.87 1.88 1umdA1 LYS 119 HB3 0.10 -0.09 0.08 -0.04 1.79 1.84 1umdA1 LYS 119 HG2 -0.28 -0.13 -0.25 -0.04 1.46 0.77 1umdA1 LYS 119 HG3 -0.16 0.25 -0.32 -0.04 1.46 1.19 1umdA1 LYS 119 HD2 -0.47 -0.10 0.03 -0.04 1.69 1.10 1umdA1 LYS 119 HD3 -0.57 0.03 0.06 -0.04 1.68 1.16 1umdA1 LYS 119 HE2 -0.10 0.15 0.04 -0.04 2.99 3.03 1umdA1 LYS 119 HE3 0.01 -0.05 0.02 -0.04 2.99 2.93 1umdA1 ALA 120 H 0.02 0.07 -0.67 -0.55 8.40 7.27 1umdA1 ALA 120 HA 0.04 0.08 0.41 -0.75 4.34 4.11 1umdA1 ALA 120 HB3 0.01 -0.01 0.04 -0.04 1.41 1.41 1umdA1 ASP 121 H 0.05 0.55 -0.35 -0.55 8.40 8.11 1umdA1 ASP 121 HA 0.03 0.14 0.57 -0.75 4.63 4.61 1umdA1 ASP 121 HB2 0.03 0.04 -0.65 -0.04 2.71 2.10 1umdA1 ASP 121 HB3 0.06 0.18 0.03 -0.04 2.70 2.92 1umdA1 PRO 122 HA 0.01 0.17 0.47 -0.51 4.44 4.57 1umdA1 PRO 122 HB2 -0.02 -0.02 0.09 -0.04 2.28 2.29 1umdA1 PRO 122 HB3 -0.01 0.02 0.15 -0.04 2.02 2.15 1umdA1 PRO 122 HG2 0.00 0.11 0.14 -0.04 2.03 2.24 1umdA1 PRO 122 HG3 -0.01 -0.03 0.17 -0.04 2.03 2.12 1umdA1 PRO 122 HD2 0.02 0.07 0.33 -0.04 3.68 4.06 1umdA1 PRO 122 HD3 0.01 0.26 0.30 -0.04 3.65 4.19 1umdA1 ASN 123 H 0.02 0.03 -0.44 -0.55 8.53 7.59 1umdA1 ASN 123 HA -0.03 0.19 0.59 -0.75 4.76 4.76 1umdA1 ASN 123 HB2 0.02 -0.06 -0.01 -0.04 2.88 2.79 1umdA1 ASN 123 HB3 -0.01 0.04 0.10 -0.04 2.79 2.88 1umdA1 ASN 123 HD21 0.04 -0.04 0.15 -0.04 7.03 7.13 1umdA1 ASN 123 HD22 0.03 -0.05 0.05 -0.04 7.74 7.74 1umdA1 LYS 124 H 0.06 0.48 -0.57 -0.55 8.42 7.84 1umdA1 LYS 124 HA 0.25 0.17 0.21 -0.75 4.32 4.19 1umdA1 LYS 124 HB2 0.03 0.11 -0.22 -0.04 1.87 1.75 1umdA1 LYS 124 HB3 0.37 -0.01 0.08 -0.04 1.79 2.19 1umdA1 LYS 124 HG2 -0.10 0.04 -0.05 -0.04 1.46 1.31 1umdA1 LYS 124 HG3 -0.09 0.05 -0.33 -0.04 1.46 1.05 1umdA1 LYS 124 HD2 -0.29 0.03 -0.13 -0.04 1.69 1.26 1umdA1 LYS 124 HD3 -0.90 -0.04 -0.05 -0.04 1.68 0.65 1umdA1 LYS 124 HE2 -0.65 -0.02 -0.03 -0.04 2.99 2.25 1umdA1 LYS 124 HE3 -0.28 0.05 -0.04 -0.04 2.99 2.69 1umdA1 GLY 125 H 0.06 -0.05 -0.30 -0.55 8.43 7.60 1umdA1 GLY 125 HA2 0.02 0.01 0.27 -0.51 4.01 3.80 1umdA1 GLY 125 HA3 0.04 0.12 0.32 -0.51 4.01 3.98 1umdA1 ARG 126 H 0.01 0.26 -0.36 -0.55 8.46 7.82 1umdA1 ARG 126 HA -0.02 0.10 0.40 -0.75 4.34 4.08 1umdA1 ARG 126 HB2 -0.03 -0.04 0.06 -0.04 1.90 1.85 1umdA1 ARG 126 HB3 -0.05 -0.08 -0.01 -0.04 1.80 1.62 1umdA1 ARG 126 HG2 0.02 0.07 -0.08 -0.04 1.67 1.64 1umdA1 ARG 126 HG3 -0.04 -0.05 -0.03 -0.04 1.67 1.51 1umdA1 ARG 126 HD2 -0.05 -0.05 -0.03 -0.04 3.22 3.04 1umdA1 ARG 126 HD3 -0.03 -0.03 -0.02 -0.04 3.22 3.10 1umdA1 GLN 127 H -0.04 0.03 -0.17 -0.55 8.47 7.74 1umdA1 GLN 127 HA -0.15 0.20 0.97 -0.75 4.36 4.63 1umdA1 GLN 127 HB2 -0.12 0.05 -0.04 -0.04 2.15 2.00 1umdA1 GLN 127 HB3 -0.49 -0.10 0.06 -0.04 2.02 1.45 1umdA1 GLN 127 HG2 -0.12 0.05 -0.20 -0.04 2.40 2.09 1umdA1 GLN 127 HG3 -0.07 -0.03 -0.16 -0.04 2.39 2.10 1umdA1 GLN 127 HE21 0.12 0.51 0.05 -0.04 6.97 7.61 1umdA1 GLN 127 HE22 0.03 -0.04 -0.04 -0.04 7.69 7.60 1umdA1 MET 128 H -0.33 0.01 0.08 -0.55 8.47 7.68 1umdA1 MET 128 HA -0.08 0.14 0.39 -0.75 4.52 4.21 1umdA1 MET 128 HB2 -0.13 -0.00 0.09 -0.04 2.15 2.06 1umdA1 MET 128 HB3 -0.18 -0.02 0.08 -0.04 2.03 1.87 1umdA1 MET 128 HG2 -0.49 -0.09 0.00 -0.04 2.63 2.02 1umdA1 MET 128 HG3 -0.14 0.23 -0.24 -0.04 2.56 2.36 1umdA1 MET 128 HE3 -0.96 0.01 -0.09 -0.04 2.10 1.02 1umdA1 PRO 129 HA 0.09 0.09 0.34 -0.51 4.44 4.45 1umdA1 PRO 129 HB2 0.24 0.05 0.06 -0.04 2.28 2.59 1umdA1 PRO 129 HB3 0.01 -0.03 0.24 -0.04 2.02 2.20 1umdA1 PRO 129 HG2 0.05 -0.31 0.22 -0.04 2.03 1.96 1umdA1 PRO 129 HG3 0.01 0.38 0.23 -0.04 2.03 2.61 1umdA1 PRO 129 HD2 0.06 0.00 0.14 -0.04 3.68 3.84 1umdA1 PRO 129 HD3 -0.00 0.19 0.21 -0.04 3.65 4.01 1umdA1 GLU 130 H 0.13 0.10 0.09 -0.55 8.60 8.37 1umdA1 GLU 130 HA 0.21 -0.05 0.32 -0.75 4.29 4.02 1umdA1 GLU 130 HB2 0.38 0.26 0.05 -0.04 2.09 2.73 1umdA1 GLU 130 HB3 0.27 0.08 0.26 -0.04 1.99 2.55 1umdA1 GLU 130 HG2 0.21 0.09 -0.28 -0.04 2.34 2.32 1umdA1 GLU 130 HG3 0.23 -0.12 -0.21 -0.04 2.34 2.20 1umdA1 HIS 131 H 0.23 0.10 -0.31 -0.55 8.41 7.88 1umdA1 HIS 131 HA 0.09 0.11 0.72 -0.75 4.63 4.79 1umdA1 HIS 131 HB2 0.02 0.15 -0.08 -0.04 3.26 3.32 1umdA1 HIS 131 HB3 0.01 0.06 0.05 -0.04 3.20 3.29 1umdA1 HIS 131 HD2 0.02 0.12 -0.32 -0.04 6.97 6.74 1umdA1 HIS 131 HE1 -0.12 -0.07 -0.16 -0.04 7.75 7.36 1umdA1 PRO 132 HA 0.11 0.11 0.46 -0.51 4.44 4.60 1umdA1 PRO 132 HB2 0.15 0.02 -0.08 -0.04 2.28 2.32 1umdA1 PRO 132 HB3 0.11 0.01 0.03 -0.04 2.02 2.13 1umdA1 PRO 132 HG2 0.43 0.06 -0.19 -0.04 2.03 2.29 1umdA1 PRO 132 HG3 0.21 -0.05 -0.13 -0.04 2.03 2.03 1umdA1 PRO 132 HD2 0.12 0.24 -0.41 -0.04 3.68 3.58 1umdA1 PRO 132 HD3 0.16 -0.04 -0.19 -0.04 3.65 3.54 1umdA1 GLY 133 H 0.10 0.23 0.11 -0.55 8.43 8.32 1umdA1 GLY 133 HA2 0.24 0.22 0.35 -0.51 4.01 4.30 1umdA1 GLY 133 HA3 0.02 0.04 0.28 -0.51 4.01 3.84 1umdA1 SER 134 H 0.10 0.70 0.14 -0.55 8.46 8.85 1umdA1 SER 134 HA -0.03 0.15 0.83 -0.75 4.49 4.68 1umdA1 SER 134 HB2 -0.05 0.10 -0.11 -0.04 3.95 3.86 1umdA1 SER 134 HB3 -0.03 0.03 -0.03 -0.04 3.93 3.87 1umdA1 LYS 135 H -0.06 0.22 0.11 -0.55 8.42 8.14 1umdA1 LYS 135 HA -0.17 0.13 0.46 -0.75 4.32 3.98 1umdA1 LYS 135 HB2 -0.06 0.05 0.08 -0.04 1.87 1.91 1umdA1 LYS 135 HB3 -0.05 -0.03 0.14 -0.04 1.79 1.80 1umdA1 LYS 135 HG2 -0.05 0.04 -0.22 -0.04 1.46 1.19 1umdA1 LYS 135 HG3 -0.05 0.02 0.02 -0.04 1.46 1.41 1umdA1 LYS 135 HD2 -0.01 0.01 -0.00 -0.04 1.69 1.65 1umdA1 LYS 135 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.59 1umdA1 LYS 135 HE2 0.01 0.02 -0.04 -0.04 2.99 2.94 1umdA1 LYS 135 HE3 0.03 0.01 -0.02 -0.04 2.99 2.97 1umdA1 ALA 136 H -0.07 0.04 -0.02 -0.55 8.40 7.80 1umdA1 ALA 136 HA -0.06 0.13 0.36 -0.75 4.34 4.01 1umdA1 ALA 136 HB3 -0.05 0.01 0.06 -0.04 1.41 1.39 1umdA1 LEU 137 H -0.11 -0.05 -0.46 -0.55 8.37 7.21 1umdA1 LEU 137 HA -0.10 0.29 0.90 -0.75 4.35 4.68 1umdA1 LEU 137 HB2 -0.11 -0.11 -0.06 -0.04 1.64 1.32 1umdA1 LEU 137 HB3 -0.09 0.03 0.06 -0.04 1.64 1.60 1umdA1 LEU 137 HG -0.08 -0.12 -0.31 -0.04 1.64 1.10 1umdA1 LEU 137 HD13 -0.11 0.03 -0.41 -0.04 0.93 0.39 1umdA1 LEU 137 HD23 -0.05 0.06 -0.12 -0.04 0.89 0.74 1umdA1 ASN 138 H -0.32 0.41 -0.41 -0.55 8.53 7.66 1umdA1 ASN 138 HA -0.96 0.02 0.29 -0.75 4.76 3.36 1umdA1 ASN 138 HB2 -0.50 0.25 0.00 -0.04 2.88 2.60 1umdA1 ASN 138 HB3 -2.01 -0.14 0.15 -0.04 2.79 0.75 1umdA1 ASN 138 HD21 -0.08 0.21 -0.39 -0.04 7.03 6.72 1umdA1 ASN 138 HD22 -0.18 0.19 -0.72 -0.04 7.74 7.00 1umdA1 PHE 139 H -0.09 0.45 -0.22 -0.55 8.34 7.92 1umdA1 PHE 139 HA -0.15 0.20 0.73 -0.75 4.62 4.66 1umdA1 PHE 139 HB2 -0.12 0.08 -0.11 -0.04 3.15 2.96 1umdA1 PHE 139 HB3 -0.12 -0.30 0.12 -0.04 3.06 2.73 1umdA1 PHE 139 HD2 -0.06 -0.03 -0.22 -0.04 7.28 6.93 1umdA1 PHE 139 HE2 -0.03 -0.04 -0.24 -0.04 7.38 7.03 1umdA1 PHE 139 HZ -0.04 -0.05 -0.14 -0.04 7.32 7.04 1umdA1 PHE 140 H -0.28 0.63 0.16 -0.55 8.34 8.30 1umdA1 PHE 140 HA -0.22 -0.08 0.29 -0.75 4.62 3.87 1umdA1 PHE 140 HB2 -0.99 0.06 0.10 -0.04 3.15 2.27 1umdA1 PHE 140 HB3 -0.49 -0.04 0.17 -0.04 3.06 2.65 1umdA1 PHE 140 HD2 0.16 -0.02 -0.09 -0.04 7.28 7.29 1umdA1 PHE 140 HE2 0.24 -0.03 -0.07 -0.04 7.38 7.48 1umdA1 PHE 140 HZ 0.18 -0.02 -0.06 -0.04 7.32 7.38 1umdA1 THR 141 H -0.36 0.02 0.13 -0.55 8.28 7.52 1umdA1 THR 141 HA -0.10 0.12 0.41 -0.75 4.39 4.06 1umdA1 THR 141 HB -0.29 -0.04 0.04 -0.04 4.32 3.99 1umdA1 THR 141 HG23 -0.04 0.07 -0.21 -0.04 1.22 1.00 1umdA1 VAL 142 H -0.06 0.40 0.07 -0.55 8.24 8.10 1umdA1 VAL 142 HA -0.08 0.07 0.33 -0.75 4.13 3.70 1umdA1 VAL 142 HB -0.03 -0.08 -0.01 -0.04 2.12 1.96 1umdA1 VAL 142 HG13 -0.18 -0.02 -0.19 -0.04 0.97 0.54 1umdA1 VAL 142 HG23 -0.10 0.04 -0.28 -0.04 0.95 0.57 1umdA1 ALA 143 H 0.03 0.16 0.19 -0.55 8.40 8.23 1umdA1 ALA 143 HA 0.15 0.18 0.78 -0.75 4.34 4.70 1umdA1 ALA 143 HB3 0.12 0.01 -0.01 -0.04 1.41 1.48 1umdA1 SER 144 H 0.17 0.17 0.09 -0.55 8.46 8.34 1umdA1 SER 144 HA 0.24 0.05 0.39 -0.75 4.49 4.41 1umdA1 SER 144 HB2 0.09 0.04 0.11 -0.04 3.95 4.14 1umdA1 SER 144 HB3 0.10 -0.05 -0.01 -0.04 3.93 3.93 1umdA1 PRO 145 HA 0.10 -0.03 0.48 -0.51 4.44 4.49 1umdA1 PRO 145 HB2 0.10 0.03 -0.01 -0.04 2.28 2.36 1umdA1 PRO 145 HB3 0.07 0.05 0.09 -0.04 2.02 2.19 1umdA1 PRO 145 HG2 0.13 -0.00 -0.00 -0.04 2.03 2.11 1umdA1 PRO 145 HG3 0.08 0.10 0.04 -0.04 2.03 2.21 1umdA1 PRO 145 HD2 0.11 -0.01 0.04 -0.04 3.68 3.78 1umdA1 PRO 145 HD3 0.08 0.15 0.12 -0.04 3.65 3.95 1umdA1 ILE 146 H 0.13 0.10 0.23 -0.55 8.25 8.16 1umdA1 ILE 146 HA 0.21 0.02 0.46 -0.75 4.18 4.12 1umdA1 ILE 146 HB 0.08 0.02 0.15 -0.04 1.89 2.10 1umdA1 ILE 146 HG12 0.15 0.08 0.16 -0.04 1.49 1.84 1umdA1 ILE 146 HG13 0.12 -0.02 0.03 -0.04 1.21 1.30 1umdA1 ILE 146 HG23 0.06 -0.01 -0.15 -0.04 0.93 0.79 1umdA1 ILE 146 HD13 0.31 -0.01 0.08 -0.04 0.88 1.22 1umdA1 ALA 147 H 0.28 0.13 0.23 -0.55 8.40 8.49 1umdA1 ALA 147 HA 0.08 0.03 0.35 -0.75 4.34 4.04 1umdA1 ALA 147 HB3 0.07 0.05 0.03 -0.04 1.41 1.53 1umdA1 SER 148 H 0.23 0.56 -0.48 -0.55 8.46 8.22 1umdA1 SER 148 HA 0.10 0.03 0.31 -0.75 4.49 4.18 1umdA1 SER 148 HB2 0.13 -0.01 0.06 -0.04 3.95 4.09 1umdA1 SER 148 HB3 0.13 -0.03 -0.02 -0.04 3.93 3.97 1umdA1 HIS 149 H 0.56 -0.00 -0.49 -0.55 8.41 7.94 1umdA1 HIS 149 HA 0.23 0.19 0.62 -0.75 4.63 4.91 1umdA1 HIS 149 HB2 0.42 0.03 0.06 -0.04 3.26 3.73 1umdA1 HIS 149 HB3 0.31 0.03 -0.01 -0.04 3.20 3.49 1umdA1 HIS 149 HD2 0.31 0.11 -0.20 -0.04 6.97 7.14 1umdA1 HIS 149 HE1 0.15 -0.27 0.07 -0.04 7.75 7.66 1umdA1 VAL 150 H -0.14 0.46 -0.33 -0.55 8.24 7.67 1umdA1 VAL 150 HA -0.15 0.06 0.42 -0.75 4.13 3.71 1umdA1 VAL 150 HB -0.20 0.16 0.04 -0.04 2.12 2.07 1umdA1 VAL 150 HG13 -0.52 -0.00 -0.08 -0.04 0.97 0.32 1umdA1 VAL 150 HG23 -0.24 -0.04 -0.03 -0.04 0.95 0.59 1umdA1 PRO 151 HA -0.12 0.04 0.49 -0.51 4.44 4.34 1umdA1 PRO 151 HB2 -0.02 0.09 0.02 -0.04 2.28 2.33 1umdA1 PRO 151 HB3 -0.03 0.01 0.04 -0.04 2.02 2.00 1umdA1 PRO 151 HG2 -0.02 -0.01 0.05 -0.04 2.03 2.01 1umdA1 PRO 151 HG3 -0.09 0.04 0.09 -0.04 2.03 2.03 1umdA1 PRO 151 HD2 -0.01 0.26 -0.05 -0.04 3.68 3.83 1umdA1 PRO 151 HD3 -0.10 0.13 0.04 -0.04 3.65 3.68 1umdA1 PRO 152 HA -0.14 0.03 0.41 -0.51 4.44 4.24 1umdA1 PRO 152 HB2 -0.09 0.11 -0.02 -0.04 2.28 2.24 1umdA1 PRO 152 HB3 -0.06 0.01 0.02 -0.04 2.02 1.95 1umdA1 PRO 152 HG2 0.22 0.10 0.06 -0.04 2.03 2.36 1umdA1 PRO 152 HG3 0.08 -0.01 0.00 -0.04 2.03 2.06 1umdA1 PRO 152 HD2 0.02 -0.07 -0.48 -0.04 3.68 3.11 1umdA1 PRO 152 HD3 0.01 0.10 0.03 -0.04 3.65 3.75 1umdA1 ALA 153 H -0.46 0.44 -0.37 -0.55 8.40 7.45 1umdA1 ALA 153 HA -2.14 0.01 0.32 -0.75 4.34 1.77 1umdA1 ALA 153 HB3 -0.49 0.05 0.01 -0.04 1.41 0.94 1umdA1 ALA 154 H -0.23 0.42 -0.27 -0.55 8.40 7.77 1umdA1 ALA 154 HA -0.18 0.03 0.35 -0.75 4.34 3.79 1umdA1 ALA 154 HB3 -0.14 0.02 0.06 -0.04 1.41 1.32 1umdA1 GLY 155 H -0.22 0.49 -0.16 -0.55 8.43 7.99 1umdA1 GLY 155 HA2 -0.18 0.02 0.39 -0.51 4.01 3.73 1umdA1 GLY 155 HA3 -0.14 0.03 0.28 -0.51 4.01 3.67 1umdA1 ALA 156 H -0.37 0.66 -0.13 -0.55 8.40 8.02 1umdA1 ALA 156 HA -0.35 -0.01 0.39 -0.75 4.34 3.62 1umdA1 ALA 156 HB3 -0.43 0.03 0.03 -0.04 1.41 1.00 1umdA1 ALA 157 H -0.33 0.48 -0.32 -0.55 8.40 7.68 1umdA1 ALA 157 HA -0.24 0.04 0.34 -0.75 4.34 3.73 1umdA1 ALA 157 HB3 -0.24 0.03 -0.16 -0.04 1.41 1.00 1umdA1 ILE 158 H -0.26 0.48 -0.19 -0.55 8.25 7.74 1umdA1 ILE 158 HA -0.20 0.07 0.43 -0.75 4.18 3.74 1umdA1 ILE 158 HB -0.22 0.10 0.15 -0.04 1.89 1.88 1umdA1 ILE 158 HG12 -0.38 0.01 0.01 -0.04 1.49 1.09 1umdA1 ILE 158 HG13 -0.36 0.26 0.08 -0.04 1.21 1.15 1umdA1 ILE 158 HG23 -0.16 -0.02 -0.07 -0.04 0.93 0.64 1umdA1 ILE 158 HD13 -0.84 -0.04 -0.11 -0.04 0.88 -0.16 1umdA1 SER 159 H -0.21 0.49 -0.25 -0.55 8.46 7.95 1umdA1 SER 159 HA -0.11 -0.02 0.42 -0.75 4.49 4.03 1umdA1 SER 159 HB2 -0.17 0.01 0.10 -0.04 3.95 3.86 1umdA1 SER 159 HB3 -0.25 0.19 0.16 -0.04 3.93 3.98 1umdA1 MET 160 H -0.22 0.56 -0.12 -0.55 8.47 8.14 1umdA1 MET 160 HA -0.14 -0.06 0.37 -0.75 4.52 3.93 1umdA1 MET 160 HB2 -0.17 0.24 0.13 -0.04 2.15 2.30 1umdA1 MET 160 HB3 -0.15 -0.09 0.00 -0.04 2.03 1.75 1umdA1 MET 160 HG2 -0.29 -0.09 -0.05 -0.04 2.63 2.17 1umdA1 MET 160 HG3 -0.34 0.31 0.04 -0.04 2.56 2.54 1umdA1 MET 160 HE3 -0.37 -0.01 -0.21 -0.04 2.10 1.47 1umdA1 LYS 161 H -0.13 0.48 -0.25 -0.55 8.42 7.97 1umdA1 LYS 161 HA -0.07 0.03 0.52 -0.75 4.32 4.05 1umdA1 LYS 161 HB2 -0.10 0.04 0.17 -0.04 1.87 1.94 1umdA1 LYS 161 HB3 -0.11 0.08 0.23 -0.04 1.79 1.95 1umdA1 LYS 161 HG2 -0.06 -0.06 -0.22 -0.04 1.46 1.08 1umdA1 LYS 161 HG3 -0.06 -0.01 0.07 -0.04 1.46 1.43 1umdA1 LYS 161 HD2 -0.08 0.15 -0.03 -0.04 1.69 1.68 1umdA1 LYS 161 HD3 -0.10 -0.08 0.01 -0.04 1.68 1.47 1umdA1 LYS 161 HE2 -0.05 -0.13 -0.00 -0.04 2.99 2.77 1umdA1 LYS 161 HE3 -0.04 -0.01 0.04 -0.04 2.99 2.93 1umdA1 LEU 162 H -0.09 0.59 0.03 -0.55 8.37 8.36 1umdA1 LEU 162 HA -0.04 0.04 0.45 -0.75 4.35 4.04 1umdA1 LEU 162 HB2 -0.06 0.03 0.15 -0.04 1.64 1.72 1umdA1 LEU 162 HB3 -0.04 -0.09 0.07 -0.04 1.64 1.54 1umdA1 LEU 162 HG -0.08 0.33 0.14 -0.04 1.64 1.99 1umdA1 LEU 162 HD13 -0.05 -0.04 -0.02 -0.04 0.93 0.78 1umdA1 LEU 162 HD23 -0.04 -0.02 0.02 -0.04 0.89 0.80 1umdA1 LEU 163 H -0.06 0.62 -0.15 -0.55 8.37 8.23 1umdA1 LEU 163 HA -0.02 0.07 0.62 -0.75 4.35 4.27 1umdA1 LEU 163 HB2 -0.05 0.07 0.05 -0.04 1.64 1.67 1umdA1 LEU 163 HB3 -0.02 -0.06 0.10 -0.04 1.64 1.62 1umdA1 LEU 163 HG -0.05 0.03 0.01 -0.04 1.64 1.59 1umdA1 LEU 163 HD13 -0.04 -0.03 -0.04 -0.04 0.93 0.78 1umdA1 LEU 163 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.81 1umdA1 ARG 164 H -0.03 0.34 -0.55 -0.55 8.46 7.66 1umdA1 ARG 164 HA -0.01 0.08 0.39 -0.75 4.34 4.04 1umdA1 ARG 164 HB2 0.01 0.07 -0.10 -0.04 1.90 1.83 1umdA1 ARG 164 HB3 0.01 -0.07 0.21 -0.04 1.80 1.90 1umdA1 ARG 164 HG2 -0.01 0.13 0.09 -0.04 1.67 1.83 1umdA1 ARG 164 HG3 -0.01 0.08 -0.14 -0.04 1.67 1.56 1umdA1 ARG 164 HD2 0.00 -0.04 0.04 -0.04 3.22 3.19 1umdA1 ARG 164 HD3 -0.00 -0.02 0.03 -0.04 3.22 3.18 1umdA1 THR 165 H -0.02 0.36 -0.02 -0.55 8.28 8.05 1umdA1 THR 165 HA 0.07 0.15 0.53 -0.75 4.39 4.39 1umdA1 THR 165 HB 0.03 0.00 0.07 -0.04 4.32 4.39 1umdA1 THR 165 HG23 -0.01 0.00 -0.05 -0.04 1.22 1.12 1umdA1 GLY 166 H 0.02 0.16 -0.09 -0.55 8.43 7.97 1umdA1 GLY 166 HA2 0.07 0.10 0.29 -0.51 4.01 3.96 1umdA1 GLY 166 HA3 0.18 0.08 0.52 -0.51 4.01 4.28 1umdA1 GLN 167 H -0.10 -0.07 -0.29 -0.55 8.47 7.47 1umdA1 GLN 167 HA -0.39 0.11 0.56 -0.75 4.36 3.88 1umdA1 GLN 167 HB2 -0.26 -0.08 -0.04 -0.04 2.15 1.73 1umdA1 GLN 167 HB3 -0.31 -0.01 0.07 -0.04 2.02 1.73 1umdA1 GLN 167 HG2 -1.70 0.09 -0.15 -0.04 2.40 0.60 1umdA1 GLN 167 HG3 -0.67 0.01 -0.19 -0.04 2.39 1.49 1umdA1 GLN 167 HE21 0.27 -0.13 0.01 -0.04 6.97 7.07 1umdA1 GLN 167 HE22 -0.14 0.41 0.13 -0.04 7.69 8.05 1umdA1 VAL 168 H -0.11 0.15 0.25 -0.55 8.24 7.98 1umdA1 VAL 168 HA -0.09 0.35 0.84 -0.75 4.13 4.47 1umdA1 VAL 168 HB -0.00 -0.11 0.02 -0.04 2.12 1.98 1umdA1 VAL 168 HG13 -0.06 -0.01 -0.25 -0.04 0.97 0.61 1umdA1 VAL 168 HG23 -0.01 0.05 -0.22 -0.04 0.95 0.73 1umdA1 ALA 169 H -0.12 0.68 0.33 -0.55 8.40 8.74 1umdA1 ALA 169 HA 0.14 0.20 1.04 -0.75 4.34 4.97 1umdA1 ALA 169 HB3 -0.09 -0.01 -0.01 -0.04 1.41 1.27 1umdA1 VAL 170 H 0.12 0.72 0.31 -0.55 8.24 8.84 1umdA1 VAL 170 HA -0.12 0.19 1.05 -0.75 4.13 4.51 1umdA1 VAL 170 HB -0.00 -0.06 -0.02 -0.04 2.12 2.00 1umdA1 VAL 170 HG13 -0.02 0.01 -0.15 -0.04 0.97 0.78 1umdA1 VAL 170 HG23 0.08 0.04 0.02 -0.04 0.95 1.05 1umdA1 CYS 171 H -0.10 0.76 0.36 -0.55 8.50 8.97 1umdA1 CYS 171 HA 0.25 0.22 1.02 -0.75 4.58 5.32 1umdA1 CYS 171 HB2 -0.08 0.02 -0.14 -0.04 2.97 2.74 1umdA1 CYS 171 HB3 0.02 -0.04 0.11 -0.04 2.97 3.02 1umdA1 THR 172 H 0.26 0.53 0.24 -0.55 8.28 8.76 1umdA1 THR 172 HA -0.25 0.39 1.11 -0.75 4.39 4.89 1umdA1 THR 172 HB 0.10 -0.09 0.02 -0.04 4.32 4.32 1umdA1 THR 172 HG23 0.02 0.01 -0.17 -0.04 1.22 1.04 1umdA1 PHE 173 H -0.59 0.54 0.42 -0.55 8.34 8.14 1umdA1 PHE 173 HA -0.73 0.01 0.59 -0.75 4.62 3.74 1umdA1 PHE 173 HB2 -0.09 -0.12 0.07 -0.04 3.15 2.96 1umdA1 PHE 173 HB3 0.11 0.15 -0.10 -0.04 3.06 3.18 1umdA1 PHE 173 HD2 0.06 0.11 -0.45 -0.04 7.28 6.96 1umdA1 PHE 173 HE2 0.31 -0.01 -0.18 -0.04 7.38 7.46 1umdA1 PHE 173 HZ 0.47 0.03 -0.35 -0.04 7.32 7.43 1umdA1 GLY 174 H -0.50 0.07 0.18 -0.55 8.43 7.63 1umdA1 GLY 174 HA2 -0.06 0.33 0.74 -0.51 4.01 4.50 1umdA1 GLY 174 HA3 -0.10 0.02 0.43 -0.51 4.01 3.85 1umdA1 ASP 175 H -0.02 0.16 0.19 -0.55 8.40 8.19 1umdA1 ASP 175 HA -0.02 0.15 0.38 -0.75 4.63 4.39 1umdA1 ASP 175 HB2 0.09 0.14 -0.08 -0.04 2.71 2.82 1umdA1 ASP 175 HB3 -0.03 -0.05 0.10 -0.04 2.70 2.68 1umdA1 GLY 176 H -0.01 0.08 -0.12 -0.55 8.43 7.84 1umdA1 GLY 176 HA2 -0.08 0.17 0.29 -0.51 4.01 3.88 1umdA1 GLY 176 HA3 -0.02 0.04 0.25 -0.51 4.01 3.76 1umdA1 ALA 177 H -0.07 0.02 -0.45 -0.55 8.40 7.35 1umdA1 ALA 177 HA -0.08 0.04 0.29 -0.75 4.34 3.84 1umdA1 ALA 177 HB3 -0.05 0.04 0.04 -0.04 1.41 1.40 1umdA1 THR 178 H -0.44 0.34 -0.46 -0.55 8.28 7.18 1umdA1 THR 178 HA -2.35 0.05 0.31 -0.75 4.39 1.65 1umdA1 THR 178 HB -1.47 0.00 0.06 -0.04 4.32 2.87 1umdA1 THR 178 HG23 -0.54 -0.01 -0.05 -0.04 1.22 0.58 1umdA1 SER 179 H -0.28 0.40 -0.49 -0.55 8.46 7.54 1umdA1 SER 179 HA -0.17 0.15 0.70 -0.75 4.49 4.42 1umdA1 SER 179 HB2 -0.12 0.08 0.09 -0.04 3.95 3.96 1umdA1 SER 179 HB3 -0.09 -0.04 0.09 -0.04 3.93 3.85 1umdA1 GLU 180 H -0.10 0.35 -0.15 -0.55 8.60 8.16 1umdA1 GLU 180 HA 0.01 0.10 0.59 -0.75 4.29 4.24 1umdA1 GLU 180 HB2 0.06 0.12 0.13 -0.04 2.09 2.35 1umdA1 GLU 180 HB3 0.06 -0.13 0.04 -0.04 1.99 1.92 1umdA1 GLU 180 HG2 -0.01 -0.00 -0.02 -0.04 2.34 2.26 1umdA1 GLU 180 HG3 0.03 0.05 -0.06 -0.04 2.34 2.32 1umdA1 GLY 181 H 0.05 0.18 0.19 -0.55 8.43 8.30 1umdA1 GLY 181 HA2 0.12 0.14 0.40 -0.51 4.01 4.17 1umdA1 GLY 181 HA3 0.07 0.08 0.35 -0.51 4.01 4.00 1umdA1 ASP 182 H 0.08 0.11 -0.14 -0.55 8.40 7.89 1umdA1 ASP 182 HA 0.03 0.07 0.39 -0.75 4.63 4.37 1umdA1 ASP 182 HB2 0.06 0.00 -0.03 -0.04 2.71 2.69 1umdA1 ASP 182 HB3 0.02 0.09 -0.03 -0.04 2.70 2.74 1umdA1 TRP 183 H 0.21 0.18 -0.49 -0.55 7.97 7.33 1umdA1 TRP 183 HA -0.27 0.02 0.39 -0.75 4.62 4.01 1umdA1 TRP 183 HB2 -0.21 -0.00 0.07 -0.04 3.23 3.05 1umdA1 TRP 183 HB3 -0.10 0.27 0.08 -0.04 3.23 3.44 1umdA1 TRP 183 HD1 -0.93 -0.07 -0.14 -0.04 7.22 6.03 1umdA1 TRP 183 HE1 -1.82 -0.03 -0.20 -0.04 10.20 8.11 1umdA1 TRP 183 HE3 0.10 0.04 -0.14 -0.04 7.59 7.55 1umdA1 TRP 183 HZ2 0.09 -0.05 -0.15 -0.04 7.44 7.30 1umdA1 TRP 183 HZ3 0.26 0.02 -0.05 -0.04 7.13 7.31 1umdA1 TRP 183 HH2 0.23 -0.02 -0.11 -0.04 7.19 7.25 1umdA1 TYR 184 H 0.45 0.34 -0.15 -0.55 8.29 8.38 1umdA1 TYR 184 HA -0.14 0.04 0.37 -0.75 4.56 4.08 1umdA1 TYR 184 HB2 0.40 0.03 0.05 -0.04 3.06 3.50 1umdA1 TYR 184 HB3 0.15 0.08 0.15 -0.04 2.98 3.32 1umdA1 TYR 184 HD2 0.12 -0.01 -0.09 -0.04 7.15 7.13 1umdA1 TYR 184 HE2 -0.11 0.01 -0.05 -0.04 6.85 6.66 1umdA1 ALA 185 H 0.10 0.61 -0.05 -0.55 8.40 8.52 1umdA1 ALA 185 HA -0.15 0.05 0.36 -0.75 4.34 3.85 1umdA1 ALA 185 HB3 0.01 -0.01 0.05 -0.04 1.41 1.41 1umdA1 GLY 186 H -0.23 0.54 -0.26 -0.55 8.43 7.94 1umdA1 GLY 186 HA2 -0.14 0.02 0.39 -0.51 4.01 3.77 1umdA1 GLY 186 HA3 -0.28 0.04 0.13 -0.51 4.01 3.39 1umdA1 ILE 187 H -0.89 0.47 -0.14 -0.55 8.25 7.14 1umdA1 ILE 187 HA -1.11 0.02 0.36 -0.75 4.18 2.71 1umdA1 ILE 187 HB -1.92 0.08 0.05 -0.04 1.89 0.06 1umdA1 ILE 187 HG12 -3.05 -0.03 -0.04 -0.04 1.49 -1.68 1umdA1 ILE 187 HG13 -1.65 0.13 0.05 -0.04 1.21 -0.30 1umdA1 ILE 187 HG23 -1.58 -0.00 -0.16 -0.04 0.93 -0.85 1umdA1 ILE 187 HD13 -1.91 -0.03 -0.11 -0.04 0.88 -1.21 1umdA1 ASN 188 H -0.68 0.52 -0.27 -0.55 8.53 7.56 1umdA1 ASN 188 HA -0.19 0.05 0.38 -0.75 4.76 4.24 1umdA1 ASN 188 HB2 -0.50 0.06 0.09 -0.04 2.88 2.48 1umdA1 ASN 188 HB3 -0.28 0.08 0.12 -0.04 2.79 2.67 1umdA1 ASN 188 HD21 -0.02 -0.03 -0.05 -0.04 7.03 6.89 1umdA1 ASN 188 HD22 -0.08 -0.00 -0.07 -0.04 7.74 7.54 1umdA1 PHE 189 H -0.09 0.41 -0.19 -0.55 8.34 7.91 1umdA1 PHE 189 HA -0.13 0.02 0.44 -0.75 4.62 4.20 1umdA1 PHE 189 HB2 -0.14 0.01 0.12 -0.04 3.15 3.10 1umdA1 PHE 189 HB3 -0.18 0.09 0.14 -0.04 3.06 3.07 1umdA1 PHE 189 HD2 -0.10 -0.01 0.03 -0.04 7.28 7.16 1umdA1 PHE 189 HE2 -0.07 -0.01 -0.04 -0.04 7.38 7.22 1umdA1 PHE 189 HZ -0.06 -0.01 -0.03 -0.04 7.32 7.18 1umdA1 ALA 190 H -0.20 0.48 -0.09 -0.55 8.40 8.04 1umdA1 ALA 190 HA -0.33 0.00 0.38 -0.75 4.34 3.64 1umdA1 ALA 190 HB3 -0.08 0.01 0.08 -0.04 1.41 1.38 1umdA1 ALA 191 H -0.21 0.57 -0.21 -0.55 8.40 8.00 1umdA1 ALA 191 HA -0.06 0.05 0.49 -0.75 4.34 4.06 1umdA1 ALA 191 HB3 -0.07 0.03 0.09 -0.04 1.41 1.42 1umdA1 VAL 192 H -0.03 0.49 -0.03 -0.55 8.24 8.12 1umdA1 VAL 192 HA 0.01 0.04 0.44 -0.75 4.13 3.86 1umdA1 VAL 192 HB 0.12 0.06 0.16 -0.04 2.12 2.42 1umdA1 VAL 192 HG13 0.05 -0.03 -0.05 -0.04 0.97 0.90 1umdA1 VAL 192 HG23 0.03 0.05 0.08 -0.04 0.95 1.07 1umdA1 GLN 193 H -0.13 0.41 -0.28 -0.55 8.47 7.93 1umdA1 GLN 193 HA -0.07 0.08 0.63 -0.75 4.36 4.25 1umdA1 GLN 193 HB2 -0.35 0.04 0.08 -0.04 2.15 1.88 1umdA1 GLN 193 HB3 -0.21 -0.04 0.09 -0.04 2.02 1.82 1umdA1 GLN 193 HG2 -0.17 0.03 -0.01 -0.04 2.40 2.21 1umdA1 GLN 193 HG3 -0.63 -0.09 -0.02 -0.04 2.39 1.61 1umdA1 GLN 193 HE21 0.07 -0.04 -0.04 -0.04 6.97 6.92 1umdA1 GLN 193 HE22 0.18 -0.02 -0.10 -0.04 7.69 7.71 1umdA1 GLY 194 H -0.07 0.35 -0.44 -0.55 8.43 7.73 1umdA1 GLY 194 HA2 -0.05 0.03 0.35 -0.51 4.01 3.83 1umdA1 GLY 194 HA3 -0.05 0.02 0.36 -0.51 4.01 3.84 1umdA1 ALA 195 H -0.13 0.44 -0.07 -0.55 8.40 8.08 1umdA1 ALA 195 HA -0.13 0.18 0.39 -0.75 4.34 4.02 1umdA1 ALA 195 HB3 -0.21 -0.06 -0.07 -0.04 1.41 1.02 1umdA1 PRO 196 HA -0.09 0.11 0.44 -0.51 4.44 4.39 1umdA1 PRO 196 HB2 -0.09 -0.04 0.17 -0.04 2.28 2.28 1umdA1 PRO 196 HB3 -0.07 0.27 0.05 -0.04 2.02 2.23 1umdA1 PRO 196 HG2 -0.15 -0.15 0.16 -0.04 2.03 1.85 1umdA1 PRO 196 HG3 -0.10 0.04 0.08 -0.04 2.03 2.00 1umdA1 PRO 196 HD2 -0.15 0.09 0.02 -0.04 3.68 3.61 1umdA1 PRO 196 HD3 -0.10 0.22 0.19 -0.04 3.65 3.93 1umdA1 ALA 197 H -0.16 0.60 0.04 -0.55 8.40 8.34 1umdA1 ALA 197 HA -0.29 0.29 0.99 -0.75 4.34 4.57 1umdA1 ALA 197 HB3 -0.50 -0.02 -0.14 -0.04 1.41 0.71 1umdA1 VAL 198 H -0.36 0.60 0.31 -0.55 8.24 8.25 1umdA1 VAL 198 HA -0.17 0.14 0.99 -0.75 4.13 4.34 1umdA1 VAL 198 HB -0.12 -0.07 0.09 -0.04 2.12 1.98 1umdA1 VAL 198 HG13 -0.04 -0.02 -0.21 -0.04 0.97 0.65 1umdA1 VAL 198 HG23 -0.08 0.03 -0.35 -0.04 0.95 0.51 1umdA1 PHE 199 H 0.05 0.66 0.30 -0.55 8.34 8.80 1umdA1 PHE 199 HA 0.14 0.18 0.93 -0.75 4.62 5.12 1umdA1 PHE 199 HB2 0.07 0.03 0.21 -0.04 3.15 3.42 1umdA1 PHE 199 HB3 0.39 -0.06 -0.00 -0.04 3.06 3.34 1umdA1 PHE 199 HD2 -0.08 0.05 -0.05 -0.04 7.28 7.17 1umdA1 PHE 199 HE2 -0.28 0.07 -0.10 -0.04 7.38 7.02 1umdA1 PHE 199 HZ -0.31 0.01 -0.16 -0.04 7.32 6.82 1umdA1 ILE 200 H -0.07 0.91 0.40 -0.55 8.25 8.94 1umdA1 ILE 200 HA -0.03 0.23 1.17 -0.75 4.18 4.79 1umdA1 ILE 200 HB -0.13 -0.06 0.03 -0.04 1.89 1.69 1umdA1 ILE 200 HG12 -0.03 0.01 -0.26 -0.04 1.49 1.17 1umdA1 ILE 200 HG13 -0.04 0.02 -0.52 -0.04 1.21 0.63 1umdA1 ILE 200 HG23 -0.08 -0.02 -0.19 -0.04 0.93 0.60 1umdA1 ILE 200 HD13 -0.04 -0.00 -0.15 -0.04 0.88 0.65 1umdA1 ALA 201 H -0.08 0.64 0.35 -0.55 8.40 8.76 1umdA1 ALA 201 HA -0.60 0.31 0.88 -0.75 4.34 4.18 1umdA1 ALA 201 HB3 0.16 -0.04 -0.02 -0.04 1.41 1.46 1umdA1 GLU 202 H -0.15 0.78 0.30 -0.55 8.60 8.98 1umdA1 GLU 202 HA -0.12 0.21 0.80 -0.75 4.29 4.42 1umdA1 GLU 202 HB2 0.17 -0.05 0.14 -0.04 2.09 2.31 1umdA1 GLU 202 HB3 0.08 -0.02 0.07 -0.04 1.99 2.08 1umdA1 GLU 202 HG2 0.00 0.02 -0.07 -0.04 2.34 2.26 1umdA1 GLU 202 HG3 -0.00 0.06 -0.14 -0.04 2.34 2.22 1umdA1 ASN 203 H -0.19 0.52 -0.08 -0.55 8.53 8.24 1umdA1 ASN 203 HA -0.20 -0.12 0.71 -0.75 4.76 4.39 1umdA1 ASN 203 HB2 -0.17 0.01 -0.01 -0.04 2.88 2.66 1umdA1 ASN 203 HB3 -0.35 0.08 0.09 -0.04 2.79 2.56 1umdA1 ASN 203 HD21 -0.55 0.09 -0.00 -0.04 7.03 6.52 1umdA1 ASN 203 HD22 -0.30 -0.01 0.00 -0.04 7.74 7.39 1umdA1 ASN 204 H -0.20 0.12 0.26 -0.55 8.53 8.16 1umdA1 ASN 204 HA -0.48 0.50 0.77 -0.75 4.76 4.79 1umdA1 ASN 204 HB2 -0.17 -0.07 0.13 -0.04 2.88 2.73 1umdA1 ASN 204 HB3 -0.15 0.03 -0.22 -0.04 2.79 2.41 1umdA1 ASN 204 HD21 0.21 0.00 0.05 -0.04 7.03 7.25 1umdA1 ASN 204 HD22 0.41 0.03 -0.05 -0.04 7.74 8.09 1umdA1 PHE 205 H -0.55 -0.02 -0.15 -0.55 8.34 7.07 1umdA1 PHE 205 HA -0.06 -0.02 0.31 -0.75 4.62 4.09 1umdA1 PHE 205 HB2 -0.25 0.26 0.04 -0.04 3.15 3.16 1umdA1 PHE 205 HB3 -0.27 -0.08 0.20 -0.04 3.06 2.87 1umdA1 PHE 205 HD2 -0.34 0.04 -0.10 -0.04 7.28 6.83 1umdA1 PHE 205 HE2 -0.54 0.07 -0.00 -0.04 7.38 6.86 1umdA1 PHE 205 HZ 0.03 -0.03 0.01 -0.04 7.32 7.29 1umdA1 TYR 206 H 0.08 0.04 -0.37 -0.55 8.29 7.49 1umdA1 TYR 206 HA 0.04 0.30 0.64 -0.75 4.56 4.79 1umdA1 TYR 206 HB2 0.02 -0.03 -0.11 -0.04 3.06 2.90 1umdA1 TYR 206 HB3 0.02 0.10 -0.29 -0.04 2.98 2.76 1umdA1 TYR 206 HD2 -0.05 0.09 -0.26 -0.04 7.15 6.89 1umdA1 TYR 206 HE2 0.12 0.03 -0.02 -0.04 6.85 6.94 1umdA1 ALA 207 H 0.08 0.68 -0.14 -0.55 8.40 8.47 1umdA1 ALA 207 HA 0.07 0.04 0.72 -0.75 4.34 4.42 1umdA1 ALA 207 HB3 -0.01 0.01 0.10 -0.04 1.41 1.46 1umdA1 ILE 208 H 0.02 0.20 -0.12 -0.55 8.25 7.80 1umdA1 ILE 208 HA -0.35 0.01 0.33 -0.75 4.18 3.42 1umdA1 ILE 208 HB -0.23 0.12 0.41 -0.04 1.89 2.14 1umdA1 ILE 208 HG12 -1.79 -0.00 -0.01 -0.04 1.49 -0.35 1umdA1 ILE 208 HG13 -0.39 -0.07 -0.27 -0.04 1.21 0.43 1umdA1 ILE 208 HG23 -0.19 0.02 0.01 -0.04 0.93 0.72 1umdA1 ILE 208 HD13 -0.17 0.03 -0.02 -0.04 0.88 0.68 1umdA1 SER 209 H -0.26 0.21 0.28 -0.55 8.46 8.15 1umdA1 SER 209 HA -1.11 0.22 0.90 -0.75 4.49 3.76 1umdA1 SER 209 HB2 -0.92 0.03 0.11 -0.04 3.95 3.13 1umdA1 SER 209 HB3 -0.70 -0.05 -0.02 -0.04 3.93 3.13 1umdA1 VAL 210 H -0.12 0.36 0.08 -0.55 8.24 8.00 1umdA1 VAL 210 HA -0.09 0.11 0.61 -0.75 4.13 4.00 1umdA1 VAL 210 HB -0.04 -0.06 0.16 -0.04 2.12 2.14 1umdA1 VAL 210 HG13 -0.02 0.05 -0.20 -0.04 0.97 0.76 1umdA1 VAL 210 HG23 -0.08 0.00 0.07 -0.04 0.95 0.90 1umdA1 ASP 211 H -0.04 0.16 0.20 -0.55 8.40 8.17 1umdA1 ASP 211 HA -0.27 0.26 0.64 -0.75 4.63 4.51 1umdA1 ASP 211 HB2 -0.19 -0.02 0.21 -0.04 2.71 2.66 1umdA1 ASP 211 HB3 -0.06 0.12 0.15 -0.04 2.70 2.87 1umdA1 TYR 212 H -0.02 0.46 0.21 -0.55 8.29 8.39 1umdA1 TYR 212 HA -0.04 0.01 0.24 -0.75 4.56 4.01 1umdA1 TYR 212 HB2 0.07 -0.08 0.15 -0.04 3.06 3.15 1umdA1 TYR 212 HB3 0.03 0.02 0.11 -0.04 2.98 3.11 1umdA1 TYR 212 HD2 -0.01 -0.08 -0.14 -0.04 7.15 6.89 1umdA1 TYR 212 HE2 -0.02 0.07 -0.16 -0.04 6.85 6.70 1umdA1 ARG 213 H 0.12 0.06 -0.19 -0.55 8.46 7.89 1umdA1 ARG 213 HA -0.02 0.20 0.37 -0.75 4.34 4.15 1umdA1 ARG 213 HB2 0.08 -0.02 0.08 -0.04 1.90 2.01 1umdA1 ARG 213 HB3 0.14 -0.05 0.00 -0.04 1.80 1.85 1umdA1 ARG 213 HG2 -0.01 -0.02 -0.02 -0.04 1.67 1.58 1umdA1 ARG 213 HG3 -0.20 0.02 -0.16 -0.04 1.67 1.30 1umdA1 ARG 213 HD2 -0.03 0.10 0.12 -0.04 3.22 3.38 1umdA1 ARG 213 HD3 0.03 -0.02 0.03 -0.04 3.22 3.22 1umdA1 HIS 214 H 0.16 0.25 -0.35 -0.55 8.41 7.93 1umdA1 HIS 214 HA -0.05 0.18 0.68 -0.75 4.63 4.69 1umdA1 HIS 214 HB2 -0.04 -0.03 0.03 -0.04 3.26 3.18 1umdA1 HIS 214 HB3 -0.04 0.01 0.11 -0.04 3.20 3.23 1umdA1 HIS 214 HD2 -0.02 0.02 0.01 -0.04 6.97 6.93 1umdA1 HIS 214 HE1 0.01 -0.00 -0.03 -0.04 7.75 7.68 1umdA1 GLN 215 H -0.14 0.34 -0.43 -0.55 8.47 7.69 1umdA1 GLN 215 HA -0.10 0.07 0.60 -0.75 4.36 4.18 1umdA1 GLN 215 HB2 -0.12 -0.01 -0.20 -0.04 2.15 1.77 1umdA1 GLN 215 HB3 -0.38 0.10 0.04 -0.04 2.02 1.74 1umdA1 GLN 215 HG2 -0.13 -0.19 -0.33 -0.04 2.40 1.72 1umdA1 GLN 215 HG3 -0.20 0.05 -0.24 -0.04 2.39 1.96 1umdA1 GLN 215 HE21 -0.05 -0.01 -0.02 -0.04 6.97 6.86 1umdA1 GLN 215 HE22 -0.05 -0.03 -0.17 -0.04 7.69 7.40 1umdA1 THR 216 H -0.39 0.57 0.09 -0.55 8.28 8.00 1umdA1 THR 216 HA -0.13 0.13 0.53 -0.75 4.39 4.16 1umdA1 THR 216 HB -0.24 0.09 -0.28 -0.04 4.32 3.85 1umdA1 THR 216 HG23 -0.50 0.02 -0.22 -0.04 1.22 0.48 1umdA1 HIS 217 H 0.01 0.12 0.09 -0.55 8.41 8.08 1umdA1 HIS 217 HA -0.08 0.22 0.67 -0.75 4.63 4.69 1umdA1 HIS 217 HB2 -0.08 0.02 0.02 -0.04 3.26 3.18 1umdA1 HIS 217 HB3 -0.06 -0.01 0.01 -0.04 3.20 3.10 1umdA1 HIS 217 HD2 -0.03 -0.01 -0.06 -0.04 6.97 6.83 1umdA1 HIS 217 HE1 -0.03 -0.02 0.01 -0.04 7.75 7.67 1umdA1 SER 218 H -0.02 -0.00 -0.13 -0.55 8.46 7.76 1umdA1 SER 218 HA -0.02 0.13 0.50 -0.75 4.49 4.34 1umdA1 SER 218 HB2 0.07 -0.03 0.01 -0.04 3.95 3.97 1umdA1 SER 218 HB3 0.04 -0.00 0.04 -0.04 3.93 3.96 1umdA1 PRO 219 HA 0.09 0.09 0.35 -0.51 4.44 4.46 1umdA1 PRO 219 HB2 0.04 0.01 -0.02 -0.04 2.28 2.27 1umdA1 PRO 219 HB3 0.00 0.05 0.11 -0.04 2.02 2.14 1umdA1 PRO 219 HG2 0.06 -0.08 0.06 -0.04 2.03 2.03 1umdA1 PRO 219 HG3 0.01 0.07 0.07 -0.04 2.03 2.14 1umdA1 PRO 219 HD2 0.01 0.04 0.23 -0.04 3.68 3.92 1umdA1 PRO 219 HD3 -0.07 0.21 0.22 -0.04 3.65 3.97 1umdA1 THR 220 H 0.13 0.14 -0.28 -0.55 8.28 7.71 1umdA1 THR 220 HA 0.03 0.25 0.75 -0.75 4.39 4.67 1umdA1 THR 220 HB 0.07 -0.14 0.11 -0.04 4.32 4.32 1umdA1 THR 220 HG23 0.06 0.07 -0.24 -0.04 1.22 1.07 1umdA1 ILE 221 H 0.08 0.14 0.11 -0.55 8.25 8.03 1umdA1 ILE 221 HA 0.15 0.22 0.58 -0.75 4.18 4.37 1umdA1 ILE 221 HB 0.09 -0.06 0.08 -0.04 1.89 1.96 1umdA1 ILE 221 HG12 0.04 0.11 -0.04 -0.04 1.49 1.57 1umdA1 ILE 221 HG13 0.28 0.01 -0.11 -0.04 1.21 1.35 1umdA1 ILE 221 HG23 0.22 0.02 -0.19 -0.04 0.93 0.94 1umdA1 ILE 221 HD13 0.06 -0.01 -0.05 -0.04 0.88 0.84 1umdA1 ALA 222 H 0.12 0.04 -0.04 -0.55 8.40 7.97 1umdA1 ALA 222 HA 0.13 0.14 0.28 -0.75 4.34 4.14 1umdA1 ALA 222 HB3 0.04 0.03 -0.21 -0.04 1.41 1.23 1umdA1 ASP 223 H 0.20 0.02 -0.57 -0.55 8.40 7.51 1umdA1 ASP 223 HA 0.35 0.09 0.29 -0.75 4.63 4.61 1umdA1 ASP 223 HB2 0.15 0.11 -0.07 -0.04 2.71 2.86 1umdA1 ASP 223 HB3 0.16 0.05 -0.02 -0.04 2.70 2.86 1umdA1 LYS 224 H 0.22 0.38 -0.55 -0.55 8.42 7.93 1umdA1 LYS 224 HA 0.13 0.03 0.38 -0.75 4.32 4.12 1umdA1 LYS 224 HB2 0.46 0.17 0.05 -0.04 1.87 2.51 1umdA1 LYS 224 HB3 0.49 -0.01 0.03 -0.04 1.79 2.26 1umdA1 LYS 224 HG2 0.13 -0.03 0.02 -0.04 1.46 1.54 1umdA1 LYS 224 HG3 0.15 -0.00 0.08 -0.04 1.46 1.65 1umdA1 LYS 224 HD2 -0.03 -0.05 0.03 -0.04 1.69 1.60 1umdA1 LYS 224 HD3 -0.02 0.07 0.00 -0.04 1.68 1.69 1umdA1 LYS 224 HE2 -0.01 -0.02 -0.06 -0.04 2.99 2.86 1umdA1 LYS 224 HE3 -0.25 -0.01 -0.09 -0.04 2.99 2.59 1umdA1 ALA 225 H 0.27 0.49 -0.39 -0.55 8.40 8.22 1umdA1 ALA 225 HA 0.39 0.03 0.27 -0.75 4.34 4.28 1umdA1 ALA 225 HB3 0.18 0.04 -0.09 -0.04 1.41 1.51 1umdA1 HIS 226 H 0.06 0.41 -0.38 -0.55 8.41 7.96 1umdA1 HIS 226 HA 0.01 0.07 0.40 -0.75 4.63 4.35 1umdA1 HIS 226 HB2 -0.10 0.11 0.09 -0.04 3.26 3.32 1umdA1 HIS 226 HB3 -0.12 -0.02 0.01 -0.04 3.20 3.03 1umdA1 HIS 226 HD2 -0.28 0.03 0.11 -0.04 6.97 6.78 1umdA1 HIS 226 HE1 -0.80 0.00 -0.03 -0.04 7.75 6.88 1umdA1 ALA 227 H -0.13 0.47 -0.32 -0.55 8.40 7.88 1umdA1 ALA 227 HA -0.10 0.05 0.43 -0.75 4.34 3.96 1umdA1 ALA 227 HB3 -0.36 0.01 0.09 -0.04 1.41 1.10 1umdA1 PHE 228 H -0.11 0.39 -0.43 -0.55 8.34 7.64 1umdA1 PHE 228 HA -0.05 0.18 0.87 -0.75 4.62 4.86 1umdA1 PHE 228 HB2 -0.06 0.01 -0.05 -0.04 3.15 3.01 1umdA1 PHE 228 HB3 -0.13 0.03 0.01 -0.04 3.06 2.94 1umdA1 PHE 228 HD2 -0.20 0.03 -0.12 -0.04 7.28 6.95 1umdA1 PHE 228 HE2 -0.62 -0.01 -0.13 -0.04 7.38 6.58 1umdA1 PHE 228 HZ -0.41 -0.08 -0.07 -0.04 7.32 6.72 1umdA1 GLY 229 H 0.09 0.17 -0.07 -0.55 8.43 8.07 1umdA1 GLY 229 HA2 0.09 -0.04 0.31 -0.51 4.01 3.86 1umdA1 GLY 229 HA3 0.07 0.07 0.46 -0.51 4.01 4.10 1umdA1 ILE 230 H 0.16 0.19 -0.13 -0.55 8.25 7.92 1umdA1 ILE 230 HA 0.06 0.31 0.91 -0.75 4.18 4.71 1umdA1 ILE 230 HB 0.06 0.30 0.01 -0.04 1.89 2.22 1umdA1 ILE 230 HG12 0.24 -0.06 -0.07 -0.04 1.49 1.57 1umdA1 ILE 230 HG13 0.11 -0.03 -0.39 -0.04 1.21 0.86 1umdA1 ILE 230 HG23 0.05 0.02 -0.23 -0.04 0.93 0.74 1umdA1 ILE 230 HD13 0.02 -0.04 -0.29 -0.04 0.88 0.53 1umdA1 PRO 231 HA -0.23 0.00 0.55 -0.51 4.44 4.25 1umdA1 PRO 231 HB2 -0.45 -0.05 -0.05 -0.04 2.28 1.70 1umdA1 PRO 231 HB3 -0.11 0.04 0.07 -0.04 2.02 1.98 1umdA1 PRO 231 HG2 0.07 -0.08 0.16 -0.04 2.03 2.14 1umdA1 PRO 231 HG3 0.08 0.10 0.05 -0.04 2.03 2.21 1umdA1 PRO 231 HD2 0.04 0.42 0.30 -0.04 3.68 4.39 1umdA1 PRO 231 HD3 0.03 0.16 0.16 -0.04 3.65 3.95 1umdA1 GLY 232 H -1.34 0.14 0.24 -0.55 8.43 6.92 1umdA1 GLY 232 HA2 -0.29 0.35 1.10 -0.51 4.01 4.67 1umdA1 GLY 232 HA3 -0.56 0.09 0.41 -0.51 4.01 3.44 1umdA1 TYR 233 H -0.06 0.62 0.43 -0.55 8.29 8.73 1umdA1 TYR 233 HA -0.17 0.11 1.09 -0.75 4.56 4.84 1umdA1 TYR 233 HB2 -0.09 -0.07 0.09 -0.04 3.06 2.95 1umdA1 TYR 233 HB3 -0.11 0.01 -0.06 -0.04 2.98 2.79 1umdA1 TYR 233 HD2 -0.05 0.08 -0.18 -0.04 7.15 6.95 1umdA1 TYR 233 HE2 -0.01 0.14 -0.28 -0.04 6.85 6.67 1umdA1 LEU 234 H 0.05 0.24 0.19 -0.55 8.37 8.31 1umdA1 LEU 234 HA 0.05 0.08 0.94 -0.75 4.35 4.66 1umdA1 LEU 234 HB2 0.06 -0.06 0.00 -0.04 1.64 1.61 1umdA1 LEU 234 HB3 0.06 0.10 0.07 -0.04 1.64 1.83 1umdA1 LEU 234 HG 0.07 -0.07 -0.23 -0.04 1.64 1.37 1umdA1 LEU 234 HD13 0.05 -0.03 0.06 -0.04 0.93 0.97 1umdA1 LEU 234 HD23 0.07 0.02 -0.24 -0.04 0.89 0.70 1umdA1 VAL 235 H 0.02 0.73 0.39 -0.55 8.24 8.84 1umdA1 VAL 235 HA 0.00 0.08 1.10 -0.75 4.13 4.55 1umdA1 VAL 235 HB -0.03 -0.01 -0.10 -0.04 2.12 1.94 1umdA1 VAL 235 HG13 -0.08 0.04 -0.26 -0.04 0.97 0.63 1umdA1 VAL 235 HG23 -0.08 0.02 -0.34 -0.04 0.95 0.51 1umdA1 ASP 236 H 0.01 0.69 0.17 -0.55 8.40 8.72 1umdA1 ASP 236 HA 0.11 0.11 0.67 -0.75 4.63 4.76 1umdA1 ASP 236 HB2 0.05 0.13 0.00 -0.04 2.71 2.85 1umdA1 ASP 236 HB3 0.03 -0.02 0.32 -0.04 2.70 2.98 1umdA1 GLY 237 H 0.08 0.39 0.35 -0.55 8.43 8.70 1umdA1 GLY 237 HA2 -0.00 0.04 0.26 -0.51 4.01 3.79 1umdA1 GLY 237 HA3 -0.01 0.03 -0.04 -0.51 4.01 3.48 1umdA1 MET 238 H 0.10 0.10 -0.46 -0.55 8.47 7.67 1umdA1 MET 238 HA 0.07 0.06 0.80 -0.75 4.52 4.70 1umdA1 MET 238 HB2 0.12 -0.01 0.03 -0.04 2.15 2.24 1umdA1 MET 238 HB3 0.13 0.20 0.20 -0.04 2.03 2.52 1umdA1 MET 238 HG2 0.33 0.05 0.02 -0.04 2.63 3.00 1umdA1 MET 238 HG3 0.36 0.07 0.02 -0.04 2.56 2.97 1umdA1 MET 238 HE3 0.24 0.02 0.00 -0.04 2.10 2.32 1umdA1 ASP 239 H 0.03 0.47 -0.24 -0.55 8.40 8.11 1umdA1 ASP 239 HA 0.02 0.16 0.80 -0.75 4.63 4.86 1umdA1 ASP 239 HB2 0.02 0.10 0.13 -0.04 2.71 2.93 1umdA1 ASP 239 HB3 0.01 0.23 0.34 -0.04 2.70 3.24 1umdA1 VAL 240 H -0.09 0.28 0.07 -0.55 8.24 7.95 1umdA1 VAL 240 HA -0.08 0.15 0.28 -0.75 4.13 3.73 1umdA1 VAL 240 HB -0.21 -0.00 0.07 -0.04 2.12 1.94 1umdA1 VAL 240 HG13 -0.97 0.01 -0.07 -0.04 0.97 -0.10 1umdA1 VAL 240 HG23 -0.21 0.06 -0.01 -0.04 0.95 0.75 1umdA1 LEU 241 H -0.13 0.05 -0.18 -0.55 8.37 7.56 1umdA1 LEU 241 HA 0.04 0.19 0.50 -0.75 4.35 4.33 1umdA1 LEU 241 HB2 0.07 -0.11 0.01 -0.04 1.64 1.57 1umdA1 LEU 241 HB3 0.45 0.07 -0.04 -0.04 1.64 2.08 1umdA1 LEU 241 HG -0.27 -0.06 -0.01 -0.04 1.64 1.26 1umdA1 LEU 241 HD13 -0.26 0.03 -0.05 -0.04 0.93 0.60 1umdA1 LEU 241 HD23 -0.04 0.03 -0.07 -0.04 0.89 0.77 1umdA1 ALA 242 H 0.03 -0.00 -0.18 -0.55 8.40 7.71 1umdA1 ALA 242 HA 0.08 0.09 0.29 -0.75 4.34 4.05 1umdA1 ALA 242 HB3 -0.02 0.00 0.03 -0.04 1.41 1.38 1umdA1 SER 243 H -0.00 0.52 -0.22 -0.55 8.46 8.22 1umdA1 SER 243 HA -0.07 0.00 0.25 -0.75 4.49 3.92 1umdA1 SER 243 HB2 -0.01 0.07 -0.03 -0.04 3.95 3.94 1umdA1 SER 243 HB3 -0.02 0.00 -0.10 -0.04 3.93 3.78 1umdA1 TYR 244 H 0.10 0.44 -0.26 -0.55 8.29 8.01 1umdA1 TYR 244 HA -0.07 0.09 0.31 -0.75 4.56 4.13 1umdA1 TYR 244 HB2 -0.12 -0.01 0.12 -0.04 3.06 3.01 1umdA1 TYR 244 HB3 -0.17 -0.02 0.20 -0.04 2.98 2.95 1umdA1 TYR 244 HD2 -0.54 0.03 -0.10 -0.04 7.15 6.49 1umdA1 TYR 244 HE2 -0.36 0.18 -0.22 -0.04 6.85 6.41 1umdA1 TYR 245 H 0.23 0.58 -0.08 -0.55 8.29 8.48 1umdA1 TYR 245 HA -0.15 0.09 0.39 -0.75 4.56 4.14 1umdA1 TYR 245 HB2 0.33 0.06 0.08 -0.04 3.06 3.48 1umdA1 TYR 245 HB3 0.48 0.00 -0.09 -0.04 2.98 3.33 1umdA1 TYR 245 HD2 0.34 0.05 -0.03 -0.04 7.15 7.47 1umdA1 TYR 245 HE2 0.36 -0.01 -0.03 -0.04 6.85 7.14 1umdA1 VAL 246 H -0.19 0.52 -0.22 -0.55 8.24 7.80 1umdA1 VAL 246 HA -0.48 0.05 0.41 -0.75 4.13 3.35 1umdA1 VAL 246 HB -0.31 0.06 0.02 -0.04 2.12 1.84 1umdA1 VAL 246 HG13 -0.51 -0.02 -0.20 -0.04 0.97 0.20 1umdA1 VAL 246 HG23 -1.04 0.00 -0.03 -0.04 0.95 -0.15 1umdA1 VAL 247 H -0.17 0.52 -0.18 -0.55 8.24 7.86 1umdA1 VAL 247 HA -0.12 -0.01 0.33 -0.75 4.13 3.58 1umdA1 VAL 247 HB -0.12 0.14 0.05 -0.04 2.12 2.14 1umdA1 VAL 247 HG13 -0.07 -0.01 -0.18 -0.04 0.97 0.67 1umdA1 VAL 247 HG23 -0.07 -0.01 -0.05 -0.04 0.95 0.77 1umdA1 LYS 248 H -0.27 0.64 -0.14 -0.55 8.42 8.09 1umdA1 LYS 248 HA -0.16 0.13 0.41 -0.75 4.32 3.95 1umdA1 LYS 248 HB2 -0.73 0.04 0.12 -0.04 1.87 1.25 1umdA1 LYS 248 HB3 -0.32 -0.00 0.13 -0.04 1.79 1.56 1umdA1 LYS 248 HG2 -0.12 -0.07 -0.07 -0.04 1.46 1.15 1umdA1 LYS 248 HG3 -0.08 -0.03 -0.17 -0.04 1.46 1.13 1umdA1 LYS 248 HD2 -0.10 0.21 0.10 -0.04 1.69 1.86 1umdA1 LYS 248 HD3 -0.27 -0.03 0.02 -0.04 1.68 1.36 1umdA1 LYS 248 HE2 0.04 -0.07 -0.04 -0.04 2.99 2.88 1umdA1 LYS 248 HE3 0.02 -0.00 -0.03 -0.04 2.99 2.93 1umdA1 GLU 249 H -0.06 0.47 -0.29 -0.55 8.60 8.18 1umdA1 GLU 249 HA 0.00 0.05 0.42 -0.75 4.29 4.00 1umdA1 GLU 249 HB2 0.13 0.01 0.10 -0.04 2.09 2.29 1umdA1 GLU 249 HB3 -0.02 0.08 0.13 -0.04 1.99 2.13 1umdA1 GLU 249 HG2 -0.00 0.01 -0.21 -0.04 2.34 2.10 1umdA1 GLU 249 HG3 0.02 0.08 0.06 -0.04 2.34 2.46 1umdA1 ALA 250 H -0.11 0.41 -0.26 -0.55 8.40 7.89 1umdA1 ALA 250 HA -0.00 0.06 0.39 -0.75 4.34 4.03 1umdA1 ALA 250 HB3 -0.05 0.01 0.02 -0.04 1.41 1.35 1umdA1 VAL 251 H -0.06 0.56 -0.19 -0.55 8.24 8.00 1umdA1 VAL 251 HA -0.04 -0.01 0.34 -0.75 4.13 3.66 1umdA1 VAL 251 HB -0.04 0.16 0.17 -0.04 2.12 2.36 1umdA1 VAL 251 HG13 0.01 0.00 -0.12 -0.04 0.97 0.82 1umdA1 VAL 251 HG23 -0.04 0.03 -0.13 -0.04 0.95 0.76 1umdA1 GLU 252 H -0.02 0.58 -0.13 -0.55 8.60 8.49 1umdA1 GLU 252 HA 0.01 0.02 0.41 -0.75 4.29 3.98 1umdA1 GLU 252 HB2 0.00 0.09 0.12 -0.04 2.09 2.27 1umdA1 GLU 252 HB3 0.01 -0.05 0.03 -0.04 1.99 1.94 1umdA1 GLU 252 HG2 0.01 -0.05 0.01 -0.04 2.34 2.27 1umdA1 GLU 252 HG3 -0.01 0.43 0.11 -0.04 2.34 2.83 1umdA1 ARG 253 H -0.00 0.49 -0.26 -0.55 8.46 8.14 1umdA1 ARG 253 HA 0.01 -0.02 0.37 -0.75 4.34 3.95 1umdA1 ARG 253 HB2 0.02 -0.05 0.08 -0.04 1.90 1.91 1umdA1 ARG 253 HB3 0.01 0.12 0.14 -0.04 1.80 2.03 1umdA1 ARG 253 HG2 0.01 0.22 -0.43 -0.04 1.67 1.43 1umdA1 ARG 253 HG3 0.02 -0.10 -0.05 -0.04 1.67 1.50 1umdA1 ARG 253 HD2 0.07 -0.02 -0.13 -0.04 3.22 3.10 1umdA1 ARG 253 HD3 0.05 0.10 -0.11 -0.04 3.22 3.22 1umdA1 ALA 254 H -0.02 0.48 -0.25 -0.55 8.40 8.07 1umdA1 ALA 254 HA -0.03 0.09 0.34 -0.75 4.34 3.98 1umdA1 ALA 254 HB3 -0.06 -0.02 -0.05 -0.04 1.41 1.24 1umdA1 ARG 255 H -0.01 0.57 -0.17 -0.55 8.46 8.30 1umdA1 ARG 255 HA 0.00 0.07 0.32 -0.75 4.34 3.97 1umdA1 ARG 255 HB2 0.02 0.15 0.12 -0.04 1.90 2.15 1umdA1 ARG 255 HB3 0.03 -0.01 0.01 -0.04 1.80 1.78 1umdA1 ARG 255 HG2 0.07 -0.03 0.07 -0.04 1.67 1.73 1umdA1 ARG 255 HG3 0.07 0.03 -0.06 -0.04 1.67 1.66 1umdA1 ARG 255 HD2 0.06 -0.06 -0.01 -0.04 3.22 3.16 1umdA1 ARG 255 HD3 0.13 0.02 0.04 -0.04 3.22 3.38 1umdA1 ARG 256 H 0.00 0.42 -0.36 -0.55 8.46 7.97 1umdA1 ARG 256 HA 0.01 0.10 0.70 -0.75 4.34 4.40 1umdA1 ARG 256 HB2 0.01 -0.09 0.15 -0.04 1.90 1.93 1umdA1 ARG 256 HB3 0.01 0.01 0.08 -0.04 1.80 1.85 1umdA1 ARG 256 HG2 0.01 0.15 0.10 -0.04 1.67 1.89 1umdA1 ARG 256 HG3 0.00 -0.02 -0.19 -0.04 1.67 1.42 1umdA1 ARG 256 HD2 0.01 -0.04 -0.02 -0.04 3.22 3.13 1umdA1 ARG 256 HD3 0.01 -0.06 0.01 -0.04 3.22 3.13 1umdA1 GLY 257 H -0.01 0.45 -0.52 -0.55 8.43 7.80 1umdA1 GLY 257 HA2 -0.03 0.09 0.33 -0.51 4.01 3.90 1umdA1 GLY 257 HA3 -0.01 0.04 0.58 -0.51 4.01 4.10 1umdA1 GLU 258 H -0.01 0.52 0.02 -0.55 8.60 8.59 1umdA1 GLU 258 HA -0.00 0.11 0.68 -0.75 4.29 4.32 1umdA1 GLU 258 HB2 0.01 0.07 0.02 -0.04 2.09 2.15 1umdA1 GLU 258 HB3 0.01 -0.08 0.13 -0.04 1.99 2.01 1umdA1 GLU 258 HG2 0.01 -0.03 -0.06 -0.04 2.34 2.22 1umdA1 GLU 258 HG3 0.00 0.05 -0.16 -0.04 2.34 2.19 1umdA1 GLY 259 H -0.03 0.06 -0.39 -0.55 8.43 7.53 1umdA1 GLY 259 HA2 -0.04 0.08 -0.04 -0.51 4.01 3.49 1umdA1 GLY 259 HA3 -0.02 0.13 0.59 -0.51 4.01 4.20 1umdA1 PRO 260 HA -0.03 0.19 0.67 -0.51 4.44 4.76 1umdA1 PRO 260 HB2 0.16 -0.12 0.07 -0.04 2.28 2.35 1umdA1 PRO 260 HB3 0.01 -0.02 0.17 -0.04 2.02 2.14 1umdA1 PRO 260 HG2 -0.00 -0.02 -0.02 -0.04 2.03 1.95 1umdA1 PRO 260 HG3 -0.01 -0.10 -0.26 -0.04 2.03 1.62 1umdA1 PRO 260 HD2 -0.03 0.12 0.23 -0.04 3.68 3.96 1umdA1 PRO 260 HD3 -0.06 0.30 0.11 -0.04 3.65 3.96 1umdA1 SER 261 H 0.05 0.25 0.40 -0.55 8.46 8.61 1umdA1 SER 261 HA 0.08 0.25 0.71 -0.75 4.49 4.78 1umdA1 SER 261 HB2 0.10 -0.12 -0.01 -0.04 3.95 3.88 1umdA1 SER 261 HB3 0.26 -0.07 -0.02 -0.04 3.93 4.06 1umdA1 LEU 262 H 0.09 0.68 0.28 -0.55 8.37 8.87 1umdA1 LEU 262 HA 0.25 0.31 1.01 -0.75 4.35 5.17 1umdA1 LEU 262 HB2 0.20 0.06 -0.05 -0.04 1.64 1.80 1umdA1 LEU 262 HB3 0.15 -0.01 0.20 -0.04 1.64 1.94 1umdA1 LEU 262 HG 0.28 -0.16 -0.30 -0.04 1.64 1.42 1umdA1 LEU 262 HD13 0.54 0.05 -0.12 -0.04 0.93 1.36 1umdA1 LEU 262 HD23 0.47 -0.00 -0.14 -0.04 0.89 1.18 1umdA1 VAL 263 H 0.15 0.76 0.31 -0.55 8.24 8.91 1umdA1 VAL 263 HA 0.15 0.10 1.06 -0.75 4.13 4.68 1umdA1 VAL 263 HB 0.01 -0.02 0.06 -0.04 2.12 2.14 1umdA1 VAL 263 HG13 -0.03 -0.02 -0.27 -0.04 0.97 0.61 1umdA1 VAL 263 HG23 0.07 0.03 -0.26 -0.04 0.95 0.75 1umdA1 GLU 264 H 0.07 0.85 0.38 -0.55 8.60 9.36 1umdA1 GLU 264 HA 0.02 0.10 1.00 -0.75 4.29 4.67 1umdA1 GLU 264 HB2 0.08 -0.05 0.05 -0.04 2.09 2.13 1umdA1 GLU 264 HB3 0.04 0.02 0.36 -0.04 1.99 2.37 1umdA1 GLU 264 HG2 -0.04 0.05 -0.27 -0.04 2.34 2.04 1umdA1 GLU 264 HG3 -0.01 0.00 0.01 -0.04 2.34 2.30 1umdA1 LEU 265 H -0.06 0.78 0.34 -0.55 8.37 8.89 1umdA1 LEU 265 HA -0.03 0.15 0.82 -0.75 4.35 4.54 1umdA1 LEU 265 HB2 -0.08 0.02 0.25 -0.04 1.64 1.79 1umdA1 LEU 265 HB3 -0.05 -0.06 0.00 -0.04 1.64 1.49 1umdA1 LEU 265 HG -0.05 0.06 -0.19 -0.04 1.64 1.43 1umdA1 LEU 265 HD13 -0.04 -0.01 -0.08 -0.04 0.93 0.76 1umdA1 LEU 265 HD23 -0.05 0.02 -0.24 -0.04 0.89 0.58 1umdA1 ARG 266 H 0.01 0.68 0.36 -0.55 8.46 8.96 1umdA1 ARG 266 HA -0.23 0.17 0.78 -0.75 4.34 4.30 1umdA1 ARG 266 HB2 0.23 -0.11 0.30 -0.04 1.90 2.28 1umdA1 ARG 266 HB3 0.33 0.09 0.12 -0.04 1.80 2.30 1umdA1 ARG 266 HG2 -0.02 -0.11 -0.00 -0.04 1.67 1.50 1umdA1 ARG 266 HG3 0.09 0.16 0.13 -0.04 1.67 2.01 1umdA1 ARG 266 HD2 0.26 -0.01 0.04 -0.04 3.22 3.47 1umdA1 ARG 266 HD3 0.13 -0.00 0.02 -0.04 3.22 3.32 1umdA1 VAL 267 H -0.32 0.64 0.31 -0.55 8.24 8.32 1umdA1 VAL 267 HA 0.07 0.13 0.74 -0.75 4.13 4.31 1umdA1 VAL 267 HB -0.30 0.17 0.11 -0.04 2.12 2.06 1umdA1 VAL 267 HG13 -0.16 0.01 -0.27 -0.04 0.97 0.51 1umdA1 VAL 267 HG23 -0.74 -0.02 -0.38 -0.04 0.95 -0.23 1umdA1 TYR 268 H -0.12 0.36 0.14 -0.55 8.29 8.13 1umdA1 TYR 268 HA -0.24 0.16 0.77 -0.75 4.56 4.50 1umdA1 TYR 268 HB2 -0.17 0.02 -0.19 -0.04 3.06 2.67 1umdA1 TYR 268 HB3 -0.14 -0.02 -0.07 -0.04 2.98 2.70 1umdA1 TYR 268 HD2 -0.53 -0.00 -0.22 -0.04 7.15 6.36 1umdA1 TYR 268 HE2 -0.00 0.00 -0.07 -0.04 6.85 6.73 1umdA1 ARG 269 H -0.68 0.24 0.08 -0.55 8.46 7.55 1umdA1 ARG 269 HA 0.03 0.13 0.66 -0.75 4.34 4.41 1umdA1 ARG 269 HB2 0.01 -0.11 0.06 -0.04 1.90 1.81 1umdA1 ARG 269 HB3 -0.15 0.03 0.16 -0.04 1.80 1.80 1umdA1 ARG 269 HG2 0.01 0.09 -0.18 -0.04 1.67 1.55 1umdA1 ARG 269 HG3 0.01 0.01 -0.02 -0.04 1.67 1.64 1umdA1 ARG 269 HD2 0.09 0.08 -0.11 -0.04 3.22 3.23 1umdA1 ARG 269 HD3 0.11 -0.13 -0.03 -0.04 3.22 3.13 1umdA1 TYR 270 H -0.01 0.55 0.17 -0.55 8.29 8.45 1umdA1 TYR 270 HA 0.28 0.05 0.37 -0.75 4.56 4.51 1umdA1 TYR 270 HB2 0.12 -0.07 0.02 -0.04 3.06 3.09 1umdA1 TYR 270 HB3 0.12 -0.02 -0.04 -0.04 2.98 3.00 1umdA1 TYR 270 HD2 0.24 -0.06 -0.19 -0.04 7.15 7.10 1umdA1 TYR 270 HE2 0.19 -0.07 -0.26 -0.04 6.85 6.67 1umdA1 GLY 271 H 0.14 0.01 -0.13 -0.55 8.43 7.90 1umdA1 GLY 271 HA2 0.08 0.11 0.56 -0.51 4.01 4.25 1umdA1 GLY 271 HA3 0.06 -0.03 0.28 -0.51 4.01 3.81 1umdA1 PRO 272 HA 0.02 0.06 0.48 -0.51 4.44 4.48 1umdA1 PRO 272 HB2 0.04 -0.02 -0.06 -0.04 2.28 2.20 1umdA1 PRO 272 HB3 -0.01 -0.21 0.10 -0.04 2.02 1.86 1umdA1 PRO 272 HG2 -0.02 0.03 -0.23 -0.04 2.03 1.77 1umdA1 PRO 272 HG3 -0.01 0.15 -0.03 -0.04 2.03 2.11 1umdA1 PRO 272 HD2 0.01 0.05 0.13 -0.04 3.68 3.84 1umdA1 PRO 272 HD3 0.01 0.13 0.14 -0.04 3.65 3.89 1umdA1 HIS 273 H 0.21 0.04 0.10 -0.55 8.41 8.21 1umdA1 HIS 273 HA 0.07 0.09 0.38 -0.75 4.63 4.42 1umdA1 HIS 273 HB2 0.12 0.04 0.16 -0.04 3.26 3.54 1umdA1 HIS 273 HB3 0.11 -0.08 0.13 -0.04 3.20 3.32 1umdA1 HIS 273 HD2 0.10 0.01 -0.13 -0.04 6.97 6.90 1umdA1 HIS 273 HE1 0.22 -0.03 -0.00 -0.04 7.75 7.90 1umdA1 SER 274 H 0.06 0.10 -0.06 -0.55 8.46 8.00 1umdA1 SER 274 HA -0.28 0.26 0.63 -0.75 4.49 4.35 1umdA1 SER 274 HB2 -0.66 0.14 0.21 -0.04 3.95 3.60 1umdA1 SER 274 HB3 -0.35 0.08 -0.20 -0.04 3.93 3.42 1umdA1 SER 275 H -0.44 0.46 0.30 -0.55 8.46 8.24 1umdA1 SER 275 HA -0.07 0.09 0.44 -0.75 4.49 4.20 1umdA1 SER 275 HB2 -0.06 0.13 0.11 -0.04 3.95 4.09 1umdA1 SER 275 HB3 -0.15 -0.03 0.13 -0.04 3.93 3.84 1umdA1 ALA 276 H 0.04 -0.07 -0.50 -0.55 8.40 7.32 1umdA1 ALA 276 HA 0.07 0.25 0.76 -0.75 4.34 4.67 1umdA1 ALA 276 HB3 0.18 0.00 0.04 -0.04 1.41 1.60 1umdA1 ASP 277 H 0.06 0.48 -0.24 -0.55 8.40 8.15 1umdA1 ASP 277 HA 0.11 0.25 0.83 -0.75 4.63 5.07 1umdA1 ASP 277 HB2 0.24 0.04 -0.03 -0.04 2.71 2.91 1umdA1 ASP 277 HB3 0.16 -0.21 0.13 -0.04 2.70 2.73 1umdA1 ASP 278 H 0.13 0.16 0.01 -0.55 8.40 8.14 1umdA1 ASP 278 HA -0.01 0.12 0.65 -0.75 4.63 4.64 1umdA1 ASP 279 H -0.08 0.20 0.11 -0.55 8.40 8.08 1umdA1 ASP 279 HA -0.90 0.08 0.51 -0.75 4.63 3.57 1umdA1 SER 280 H -0.14 0.11 -0.13 -0.55 8.46 7.76 1umdA1 SER 280 HA -0.12 0.13 0.43 -0.75 4.49 4.17 1umdA1 ARG 281 H -0.41 0.23 -0.86 -0.55 8.46 6.86 1umdA1 ARG 281 HA -0.05 0.20 0.91 -0.75 4.34 4.64 1umdA1 TYR 282 H -0.68 0.18 0.26 -0.55 8.29 7.49 1umdA1 TYR 282 HA 0.02 0.24 0.97 -0.75 4.56 5.03 1umdA1 TYR 282 HB2 0.03 0.03 0.22 -0.04 3.06 3.30 1umdA1 TYR 282 HB3 0.01 0.02 0.01 -0.04 2.98 2.97 1umdA1 TYR 282 HD2 -0.07 0.02 -0.12 -0.04 7.15 6.94 1umdA1 TYR 282 HE2 -0.20 -0.05 -0.04 -0.04 6.85 6.52 1umdA1 ARG 283 H -0.19 0.22 0.15 -0.55 8.46 8.09 1umdA1 ARG 283 HA 0.15 0.25 1.01 -0.75 4.34 5.00 1umdA1 ARG 283 HB2 -0.13 0.01 0.05 -0.04 1.90 1.79 1umdA1 ARG 283 HB3 0.06 -0.01 -0.04 -0.04 1.80 1.77 1umdA1 ARG 283 HG2 -0.26 0.09 -0.08 -0.04 1.67 1.37 1umdA1 ARG 283 HG3 -0.33 -0.05 -0.06 -0.04 1.67 1.19 1umdA1 ARG 283 HD2 -0.27 -0.01 -0.04 -0.04 3.22 2.86 1umdA1 ARG 283 HD3 -1.05 0.01 -0.03 -0.04 3.22 2.11 1umdA1 PRO 284 HA 0.06 0.10 0.51 -0.51 4.44 4.60 1umdA1 PRO 284 HB2 0.07 -0.10 0.07 -0.04 2.28 2.29 1umdA1 PRO 284 HB3 0.07 0.14 0.11 -0.04 2.02 2.30 1umdA1 PRO 284 HG2 0.14 -0.15 0.19 -0.04 2.03 2.18 1umdA1 PRO 284 HG3 0.12 0.12 0.11 -0.04 2.03 2.34 1umdA1 PRO 284 HD2 0.22 0.12 0.25 -0.04 3.68 4.23 1umdA1 PRO 284 HD3 0.15 0.24 0.16 -0.04 3.65 4.16 1umdA1 LYS 285 H 0.04 0.25 0.21 -0.55 8.42 8.38 1umdA1 LYS 285 HA 0.06 0.08 0.35 -0.75 4.32 4.07 1umdA1 LYS 285 HB2 0.04 -0.01 0.09 -0.04 1.87 1.95 1umdA1 LYS 285 HB3 0.04 0.03 0.07 -0.04 1.79 1.88 1umdA1 LYS 285 HG2 0.02 0.03 0.09 -0.04 1.46 1.56 1umdA1 LYS 285 HG3 0.02 0.02 0.16 -0.04 1.46 1.62 1umdA1 LYS 285 HD2 0.02 -0.01 0.04 -0.04 1.69 1.70 1umdA1 LYS 285 HD3 0.02 0.00 0.04 -0.04 1.68 1.69 1umdA1 LYS 285 HE2 0.00 0.01 0.05 -0.04 2.99 3.02 1umdA1 LYS 285 HE3 0.01 0.03 0.05 -0.04 2.99 3.04 1umdA1 GLU 286 H 0.06 0.08 -0.37 -0.55 8.60 7.82 1umdA1 GLU 286 HA 0.08 0.09 0.42 -0.75 4.29 4.12 1umdA1 GLU 286 HB2 0.05 -0.01 0.01 -0.04 2.09 2.11 1umdA1 GLU 286 HB3 0.05 0.05 0.00 -0.04 1.99 2.06 1umdA1 GLU 286 HG2 0.04 0.04 0.01 -0.04 2.34 2.39 1umdA1 GLU 286 HG3 0.04 -0.07 0.01 -0.04 2.34 2.29 1umdA1 GLU 287 H 0.12 0.45 -0.20 -0.55 8.60 8.42 1umdA1 GLU 287 HA 0.17 0.08 0.49 -0.75 4.29 4.28 1umdA1 GLU 287 HB2 0.16 -0.04 0.13 -0.04 2.09 2.29 1umdA1 GLU 287 HB3 0.24 0.09 0.10 -0.04 1.99 2.38 1umdA1 GLU 287 HG2 0.29 -0.02 -0.12 -0.04 2.34 2.45 1umdA1 GLU 287 HG3 0.21 -0.01 0.04 -0.04 2.34 2.54 1umdA1 VAL 288 H 0.17 0.33 -0.11 -0.55 8.24 8.09 1umdA1 VAL 288 HA 0.14 0.06 0.33 -0.75 4.13 3.89 1umdA1 VAL 288 HB 0.13 0.04 0.08 -0.04 2.12 2.34 1umdA1 VAL 288 HG13 0.23 0.01 -0.11 -0.04 0.97 1.06 1umdA1 VAL 288 HG23 0.23 0.03 -0.09 -0.04 0.95 1.07 1umdA1 ALA 289 H 0.11 0.59 -0.13 -0.55 8.40 8.43 1umdA1 ALA 289 HA 0.04 0.02 0.39 -0.75 4.34 4.03 1umdA1 ALA 289 HB3 0.06 0.02 0.07 -0.04 1.41 1.52 1umdA1 PHE 290 H 0.23 0.42 -0.31 -0.55 8.34 8.12 1umdA1 PHE 290 HA -0.07 0.01 0.39 -0.75 4.62 4.19 1umdA1 PHE 290 HB2 -0.03 0.08 0.18 -0.04 3.15 3.34 1umdA1 PHE 290 HB3 0.02 0.13 0.21 -0.04 3.06 3.37 1umdA1 PHE 290 HD2 -0.51 0.01 -0.12 -0.04 7.28 6.63 1umdA1 PHE 290 HE2 -0.49 -0.01 -0.05 -0.04 7.38 6.79 1umdA1 PHE 290 HZ -0.24 -0.01 -0.03 -0.04 7.32 6.99 1umdA1 TRP 291 H 0.31 0.52 -0.17 -0.55 7.97 8.08 1umdA1 TRP 291 HA -0.05 0.07 0.51 -0.75 4.62 4.39 1umdA1 TRP 291 HB2 -0.76 0.12 0.05 -0.04 3.23 2.59 1umdA1 TRP 291 HB3 -0.14 -0.08 -0.03 -0.04 3.23 2.94 1umdA1 TRP 291 HD1 -0.12 0.26 0.04 -0.04 7.22 7.36 1umdA1 TRP 291 HE1 -0.06 -0.02 -0.03 -0.04 10.20 10.04 1umdA1 TRP 291 HE3 0.16 -0.05 -0.09 -0.04 7.59 7.57 1umdA1 TRP 291 HZ2 -0.09 -0.01 -0.04 -0.04 7.44 7.26 1umdA1 TRP 291 HZ3 0.20 -0.03 -0.16 -0.04 7.13 7.09 1umdA1 TRP 291 HH2 0.26 -0.04 -0.06 -0.04 7.19 7.30 1umdA1 ARG 292 H 0.11 0.45 -0.34 -0.55 8.46 8.12 1umdA1 ARG 292 HA -0.21 -0.03 0.46 -0.75 4.34 3.80 1umdA1 ARG 292 HB2 -0.03 0.17 0.23 -0.04 1.90 2.24 1umdA1 ARG 292 HB3 -0.13 -0.05 -0.01 -0.04 1.80 1.57 1umdA1 ARG 292 HG2 -0.18 0.05 -0.00 -0.04 1.67 1.50 1umdA1 ARG 292 HG3 -0.12 -0.03 -0.03 -0.04 1.67 1.45 1umdA1 ARG 292 HD2 -0.31 -0.01 0.02 -0.04 3.22 2.89 1umdA1 ARG 292 HD3 -0.93 -0.06 0.10 -0.04 3.22 2.29 1umdA1 LYS 293 H -0.11 0.43 -0.30 -0.55 8.42 7.90 1umdA1 LYS 293 HA -0.08 0.02 0.45 -0.75 4.32 3.95 1umdA1 LYS 293 HB2 -0.33 0.20 0.08 -0.04 1.87 1.78 1umdA1 LYS 293 HB3 -0.18 -0.06 0.12 -0.04 1.79 1.64 1umdA1 LYS 293 HG2 -0.09 -0.07 0.03 -0.04 1.46 1.28 1umdA1 LYS 293 HG3 -0.12 0.24 0.09 -0.04 1.46 1.63 1umdA1 LYS 293 HD2 -0.08 -0.04 -0.02 -0.04 1.69 1.51 1umdA1 LYS 293 HD3 -0.21 0.02 0.03 -0.04 1.68 1.48 1umdA1 LYS 293 HE2 -0.15 0.01 0.03 -0.04 2.99 2.84 1umdA1 LYS 293 HE3 -0.08 -0.03 0.02 -0.04 2.99 2.86 1umdA1 LYS 294 H -0.01 0.35 -0.84 -0.55 8.42 7.37 1umdA1 LYS 294 HA -0.07 0.15 0.73 -0.75 4.32 4.38 1umdA1 LYS 294 HB2 0.07 0.17 0.10 -0.04 1.87 2.17 1umdA1 LYS 294 HB3 -0.02 -0.12 0.14 -0.04 1.79 1.75 1umdA1 LYS 294 HG2 -0.36 0.00 -0.08 -0.04 1.46 0.98 1umdA1 LYS 294 HG3 -0.57 0.15 -0.04 -0.04 1.46 0.96 1umdA1 LYS 294 HD2 -1.39 -0.02 -0.03 -0.04 1.69 0.21 1umdA1 LYS 294 HD3 -0.51 -0.07 -0.01 -0.04 1.68 1.04 1umdA1 LYS 294 HE2 -1.10 0.05 -0.08 -0.04 2.99 1.81 1umdA1 LYS 294 HE3 -0.62 -0.04 -0.05 -0.04 2.99 2.24 1umdA1 ASP 295 H 0.10 0.37 -0.35 -0.55 8.40 7.96 1umdA1 ASP 295 HA 0.36 0.01 0.44 -0.75 4.63 4.68 1umdA1 ASP 295 HB2 0.06 0.31 0.23 -0.04 2.71 3.26 1umdA1 ASP 295 HB3 0.07 -0.05 0.13 -0.04 2.70 2.81 1umdA1 PRO 296 HA 0.11 0.25 0.60 -0.51 4.44 4.89 1umdA1 PRO 296 HB2 0.07 -0.08 0.06 -0.04 2.28 2.28 1umdA1 PRO 296 HB3 0.08 0.12 0.28 -0.04 2.02 2.46 1umdA1 PRO 296 HG2 0.11 -0.04 0.13 -0.04 2.03 2.19 1umdA1 PRO 296 HG3 0.08 -0.13 0.11 -0.04 2.03 2.06 1umdA1 PRO 296 HD2 0.26 0.02 0.33 -0.04 3.68 4.24 1umdA1 PRO 296 HD3 0.17 0.28 0.31 -0.04 3.65 4.37 1umdA1 ILE 297 H 0.12 0.09 -0.21 -0.55 8.25 7.71 1umdA1 ILE 297 HA 0.20 0.06 0.44 -0.75 4.18 4.13 1umdA1 ILE 297 HB 0.08 0.05 0.10 -0.04 1.89 2.08 1umdA1 ILE 297 HG12 -0.01 0.02 -0.08 -0.04 1.49 1.37 1umdA1 ILE 297 HG13 0.07 -0.11 0.01 -0.04 1.21 1.13 1umdA1 ILE 297 HG23 0.06 0.02 -0.14 -0.04 0.93 0.83 1umdA1 ILE 297 HD13 0.00 0.04 -0.03 -0.04 0.88 0.85 1umdA1 PRO 298 HA -0.03 0.02 0.43 -0.51 4.44 4.36 1umdA1 PRO 298 HB2 0.00 0.16 -0.00 -0.04 2.28 2.40 1umdA1 PRO 298 HB3 -0.03 0.03 0.07 -0.04 2.02 2.05 1umdA1 PRO 298 HG2 0.01 0.11 0.06 -0.04 2.03 2.17 1umdA1 PRO 298 HG3 0.02 0.01 0.03 -0.04 2.03 2.05 1umdA1 PRO 298 HD2 0.08 0.31 -0.05 -0.04 3.68 3.97 1umdA1 PRO 298 HD3 0.07 -0.01 0.10 -0.04 3.65 3.77 1umdA1 ARG 299 H 0.08 0.35 -0.44 -0.55 8.46 7.90 1umdA1 ARG 299 HA 0.04 0.10 0.39 -0.75 4.34 4.12 1umdA1 ARG 299 HB2 0.06 0.15 0.02 -0.04 1.90 2.09 1umdA1 ARG 299 HB3 0.11 0.06 0.14 -0.04 1.80 2.07 1umdA1 ARG 299 HG2 0.12 -0.12 -0.20 -0.04 1.67 1.43 1umdA1 ARG 299 HG3 0.07 0.03 -0.02 -0.04 1.67 1.70 1umdA1 ARG 299 HD2 0.03 0.06 -0.06 -0.04 3.22 3.21 1umdA1 ARG 299 HD3 0.06 0.11 -0.04 -0.04 3.22 3.31 1umdA1 PHE 300 H 0.27 0.53 -0.04 -0.55 8.34 8.55 1umdA1 PHE 300 HA 0.08 0.03 0.56 -0.75 4.62 4.54 1umdA1 PHE 300 HB2 0.08 -0.03 0.16 -0.04 3.15 3.32 1umdA1 PHE 300 HB3 0.21 0.09 0.11 -0.04 3.06 3.42 1umdA1 PHE 300 HD2 0.12 -0.01 -0.01 -0.04 7.28 7.35 1umdA1 PHE 300 HE2 -0.07 0.07 0.00 -0.04 7.38 7.35 1umdA1 PHE 300 HZ 0.02 0.01 -0.00 -0.04 7.32 7.31 1umdA1 ARG 301 H 0.04 0.51 -0.20 -0.55 8.46 8.26 1umdA1 ARG 301 HA -0.80 -0.01 0.37 -0.75 4.34 3.15 1umdA1 ARG 301 HB2 -0.29 0.01 0.07 -0.04 1.90 1.64 1umdA1 ARG 301 HB3 -0.31 0.15 0.16 -0.04 1.80 1.75 1umdA1 ARG 301 HG2 -1.20 0.02 -0.30 -0.04 1.67 0.15 1umdA1 ARG 301 HG3 -2.33 -0.08 -0.03 -0.04 1.67 -0.80 1umdA1 ARG 301 HD2 -1.63 -0.04 -0.09 -0.04 3.22 1.42 1umdA1 ARG 301 HD3 -0.47 -0.02 -0.06 -0.04 3.22 2.63 1umdA1 ARG 302 H -0.15 0.56 -0.23 -0.55 8.46 8.09 1umdA1 ARG 302 HA -0.20 -0.02 0.35 -0.75 4.34 3.71 1umdA1 ARG 302 HB2 -0.01 0.17 0.05 -0.04 1.90 2.07 1umdA1 ARG 302 HB3 -0.05 0.01 -0.07 -0.04 1.80 1.66 1umdA1 ARG 302 HG2 -0.13 -0.11 0.02 -0.04 1.67 1.41 1umdA1 ARG 302 HG3 -0.09 0.35 0.11 -0.04 1.67 2.00 1umdA1 ARG 302 HD2 -0.04 -0.00 0.00 -0.04 3.22 3.14 1umdA1 ARG 302 HD3 -0.05 -0.07 -0.01 -0.04 3.22 3.05 1umdA1 PHE 303 H 0.07 0.25 -0.39 -0.55 8.34 7.73 1umdA1 PHE 303 HA -0.03 0.11 0.47 -0.75 4.62 4.41 1umdA1 PHE 303 HB2 0.10 0.00 0.14 -0.04 3.15 3.36 1umdA1 PHE 303 HB3 -0.15 0.11 0.16 -0.04 3.06 3.13 1umdA1 PHE 303 HD2 0.03 -0.03 -0.17 -0.04 7.28 7.07 1umdA1 PHE 303 HE2 0.24 -0.02 -0.12 -0.04 7.38 7.44 1umdA1 PHE 303 HZ 0.16 -0.04 -0.01 -0.04 7.32 7.39 1umdA1 LEU 304 H -0.25 0.48 -0.16 -0.55 8.37 7.89 1umdA1 LEU 304 HA -0.12 0.07 0.43 -0.75 4.35 3.97 1umdA1 LEU 304 HB2 -0.28 0.08 0.06 -0.04 1.64 1.46 1umdA1 LEU 304 HB3 -0.08 -0.02 -0.30 -0.04 1.64 1.20 1umdA1 LEU 304 HG -1.02 0.14 -0.01 -0.04 1.64 0.70 1umdA1 LEU 304 HD13 -0.20 0.01 -0.06 -0.04 0.93 0.63 1umdA1 LEU 304 HD23 -0.15 -0.00 -0.12 -0.04 0.89 0.58 1umdA1 GLU 305 H -0.17 0.78 -0.02 -0.55 8.60 8.65 1umdA1 GLU 305 HA 0.18 -0.03 0.44 -0.75 4.29 4.13 1umdA1 GLU 305 HB2 -0.02 -0.06 0.03 -0.04 2.09 1.99 1umdA1 GLU 305 HB3 -0.11 0.11 0.12 -0.04 1.99 2.06 1umdA1 GLU 305 HG2 0.05 0.05 -0.21 -0.04 2.34 2.19 1umdA1 GLU 305 HG3 0.27 -0.02 0.06 -0.04 2.34 2.61 1umdA1 ALA 306 H -0.12 0.55 -0.31 -0.55 8.40 7.97 1umdA1 ALA 306 HA -0.06 0.01 0.45 -0.75 4.34 3.98 1umdA1 ALA 306 HB3 -0.14 0.04 0.14 -0.04 1.41 1.40 1umdA1 ARG 307 H -0.12 0.33 -0.67 -0.55 8.46 7.45 1umdA1 ARG 307 HA -0.11 0.19 0.90 -0.75 4.34 4.56 1umdA1 ARG 307 HB2 -0.17 0.02 0.11 -0.04 1.90 1.82 1umdA1 ARG 307 HB3 -0.14 -0.06 0.19 -0.04 1.80 1.74 1umdA1 ARG 307 HG2 -0.21 0.00 -0.03 -0.04 1.67 1.39 1umdA1 ARG 307 HG3 -0.34 0.06 -0.27 -0.04 1.67 1.07 1umdA1 ARG 307 HD2 -0.46 0.02 -0.00 -0.04 3.22 2.74 1umdA1 ARG 307 HD3 -0.20 -0.06 0.02 -0.04 3.22 2.93 1umdA1 GLY 308 H -0.04 0.43 -0.07 -0.55 8.43 8.20 1umdA1 GLY 308 HA2 -0.03 0.03 0.38 -0.51 4.01 3.88 1umdA1 GLY 308 HA3 -0.06 0.05 0.43 -0.51 4.01 3.92 1umdA1 LEU 309 H -0.05 0.57 -0.17 -0.55 8.37 8.17 1umdA1 LEU 309 HA -0.18 0.17 0.79 -0.75 4.35 4.38 1umdA1 LEU 309 HB2 -0.10 0.12 0.06 -0.04 1.64 1.68 1umdA1 LEU 309 HB3 -0.14 -0.10 0.13 -0.04 1.64 1.49 1umdA1 LEU 309 HG -0.13 -0.09 0.04 -0.04 1.64 1.42 1umdA1 LEU 309 HD13 -0.11 0.13 -0.19 -0.04 0.93 0.72 1umdA1 LEU 309 HD23 -0.06 -0.01 0.00 -0.04 0.89 0.78 1umdA1 TRP 310 H 0.06 0.27 -0.24 -0.55 7.97 7.50 1umdA1 TRP 310 HA -0.06 0.08 0.53 -0.75 4.62 4.42 1umdA1 TRP 310 HB2 -0.14 0.10 -0.21 -0.04 3.23 2.94 1umdA1 TRP 310 HB3 -0.12 -0.02 -0.19 -0.04 3.23 2.86 1umdA1 TRP 310 HD1 0.20 0.04 0.01 -0.04 7.22 7.44 1umdA1 TRP 310 HE1 0.14 -0.02 -0.03 -0.04 10.20 10.25 1umdA1 TRP 310 HE3 -0.03 0.04 -0.35 -0.04 7.59 7.21 1umdA1 TRP 310 HZ2 0.07 0.01 -0.10 -0.04 7.44 7.38 1umdA1 TRP 310 HZ3 0.00 0.04 -0.09 -0.04 7.13 7.05 1umdA1 TRP 310 HH2 0.03 0.02 -0.09 -0.04 7.19 7.11 1umdA1 ASN 311 H -0.99 0.27 0.19 -0.55 8.53 7.45 1umdA1 ASN 311 HA -0.75 0.21 0.54 -0.75 4.76 4.00 1umdA1 ASN 311 HB2 -0.27 -0.05 0.15 -0.04 2.88 2.66 1umdA1 ASN 311 HB3 -0.21 0.24 -0.03 -0.04 2.79 2.75 1umdA1 ASN 311 HD21 -0.14 0.05 -0.08 -0.04 7.03 6.82 1umdA1 ASN 311 HD22 -0.15 0.15 -0.15 -0.04 7.74 7.54 1umdA1 GLU 312 H -0.50 0.26 0.15 -0.55 8.60 7.96 1umdA1 GLU 312 HA -0.40 0.09 0.42 -0.75 4.29 3.66 1umdA1 GLU 312 HB2 -0.12 0.01 0.17 -0.04 2.09 2.10 1umdA1 GLU 312 HB3 -0.06 0.06 -0.03 -0.04 1.99 1.92 1umdA1 GLU 312 HG2 0.12 0.01 0.06 -0.04 2.34 2.50 1umdA1 GLU 312 HG3 0.07 0.07 0.04 -0.04 2.34 2.47 1umdA1 GLU 313 H -0.19 0.12 -0.13 -0.55 8.60 7.86 1umdA1 GLU 313 HA -0.06 0.11 0.39 -0.75 4.29 3.98 1umdA1 GLU 313 HB2 -0.07 0.03 0.09 -0.04 2.09 2.11 1umdA1 GLU 313 HB3 -0.06 -0.02 0.04 -0.04 1.99 1.91 1umdA1 GLU 313 HG2 -0.00 0.01 -0.16 -0.04 2.34 2.16 1umdA1 GLU 313 HG3 -0.02 0.01 0.03 -0.04 2.34 2.32 1umdA1 TRP 314 H -0.04 0.10 -0.22 -0.55 7.97 7.26 1umdA1 TRP 314 HA -0.10 0.08 0.41 -0.75 4.62 4.26 1umdA1 TRP 314 HB2 -0.19 0.02 0.06 -0.04 3.23 3.08 1umdA1 TRP 314 HB3 -0.38 -0.01 0.12 -0.04 3.23 2.93 1umdA1 TRP 314 HD1 -0.04 0.00 0.02 -0.04 7.22 7.17 1umdA1 TRP 314 HE1 0.03 0.03 -0.02 -0.04 10.20 10.20 1umdA1 TRP 314 HE3 -0.15 -0.12 0.03 -0.04 7.59 7.31 1umdA1 TRP 314 HZ2 0.11 0.02 -0.04 -0.04 7.44 7.50 1umdA1 TRP 314 HZ3 0.29 -0.02 0.03 -0.04 7.13 7.39 1umdA1 TRP 314 HH2 0.30 0.10 0.11 -0.04 7.19 7.66 1umdA1 GLU 315 H -0.24 0.41 -0.14 -0.55 8.60 8.08 1umdA1 GLU 315 HA -0.12 0.01 0.37 -0.75 4.29 3.79 1umdA1 GLU 315 HB2 0.35 -0.01 0.08 -0.04 2.09 2.47 1umdA1 GLU 315 HB3 -0.02 0.18 0.23 -0.04 1.99 2.35 1umdA1 GLU 315 HG2 0.31 -0.00 -0.03 -0.04 2.34 2.58 1umdA1 GLU 315 HG3 0.12 0.00 -0.29 -0.04 2.34 2.13 1umdA1 GLU 316 H -0.07 0.58 -0.10 -0.55 8.60 8.46 1umdA1 GLU 316 HA -0.03 -0.00 0.42 -0.75 4.29 3.92 1umdA1 GLU 316 HB2 -0.04 0.11 0.15 -0.04 2.09 2.27 1umdA1 GLU 316 HB3 -0.03 -0.02 0.03 -0.04 1.99 1.93 1umdA1 GLU 316 HG2 0.00 -0.03 0.03 -0.04 2.34 2.30 1umdA1 GLU 316 HG3 -0.02 0.18 0.10 -0.04 2.34 2.56 1umdA1 ASP 317 H -0.09 0.53 -0.09 -0.55 8.40 8.20 1umdA1 ASP 317 HA -0.05 0.01 0.43 -0.75 4.63 4.26 1umdA1 ASP 317 HB2 -0.06 0.08 0.22 -0.04 2.71 2.91 1umdA1 ASP 317 HB3 -0.01 -0.03 0.01 -0.04 2.70 2.63 1umdA1 VAL 318 H -0.36 0.72 -0.05 -0.55 8.24 8.01 1umdA1 VAL 318 HA -0.19 0.02 0.43 -0.75 4.13 3.63 1umdA1 VAL 318 HB -0.50 0.11 0.16 -0.04 2.12 1.86 1umdA1 VAL 318 HG13 -0.26 -0.02 -0.09 -0.04 0.97 0.56 1umdA1 VAL 318 HG23 -1.18 0.03 0.03 -0.04 0.95 -0.21 1umdA1 ARG 319 H -0.14 0.58 -0.09 -0.55 8.46 8.25 1umdA1 ARG 319 HA -0.08 -0.02 0.44 -0.75 4.34 3.92 1umdA1 ARG 319 HB2 -0.05 0.12 0.18 -0.04 1.90 2.12 1umdA1 ARG 319 HB3 -0.04 -0.04 0.00 -0.04 1.80 1.68 1umdA1 ARG 319 HG2 -0.05 -0.06 0.03 -0.04 1.67 1.54 1umdA1 ARG 319 HG3 -0.06 0.10 0.07 -0.04 1.67 1.74 1umdA1 ARG 319 HD2 0.01 0.01 -0.07 -0.04 3.22 3.13 1umdA1 ARG 319 HD3 -0.00 -0.01 -0.01 -0.04 3.22 3.15 1umdA1 GLU 320 H -0.06 0.61 -0.10 -0.55 8.60 8.51 1umdA1 GLU 320 HA -0.03 0.01 0.48 -0.75 4.29 3.99 1umdA1 GLU 320 HB2 -0.03 0.00 0.11 -0.04 2.09 2.14 1umdA1 GLU 320 HB3 -0.03 0.12 0.15 -0.04 1.99 2.18 1umdA1 GLU 320 HG2 -0.02 -0.01 -0.01 -0.04 2.34 2.27 1umdA1 GLU 320 HG3 -0.02 0.01 -0.18 -0.04 2.34 2.11 1umdA1 GLU 321 H -0.05 0.50 -0.18 -0.55 8.60 8.32 1umdA1 GLU 321 HA -0.02 0.03 0.46 -0.75 4.29 4.00 1umdA1 GLU 321 HB2 -0.05 0.13 0.17 -0.04 2.09 2.30 1umdA1 GLU 321 HB3 -0.02 -0.05 0.05 -0.04 1.99 1.93 1umdA1 GLU 321 HG2 -0.01 -0.06 0.04 -0.04 2.34 2.26 1umdA1 GLU 321 HG3 -0.04 0.40 0.16 -0.04 2.34 2.82 1umdA1 ILE 322 H -0.06 0.49 -0.15 -0.55 8.25 7.98 1umdA1 ILE 322 HA -0.03 0.04 0.49 -0.75 4.18 3.92 1umdA1 ILE 322 HB -0.06 0.11 0.18 -0.04 1.89 2.08 1umdA1 ILE 322 HG12 -0.05 -0.04 0.02 -0.04 1.49 1.38 1umdA1 ILE 322 HG13 -0.07 0.22 0.09 -0.04 1.21 1.40 1umdA1 ILE 322 HG23 -0.04 -0.02 -0.12 -0.04 0.93 0.70 1umdA1 ILE 322 HD13 -0.10 -0.03 -0.13 -0.04 0.88 0.58 1umdA1 ARG 323 H -0.03 0.66 0.00 -0.55 8.46 8.54 1umdA1 ARG 323 HA -0.02 -0.00 0.40 -0.75 4.34 3.97 1umdA1 ARG 323 HB2 -0.02 -0.03 0.08 -0.04 1.90 1.89 1umdA1 ARG 323 HB3 -0.02 -0.00 0.12 -0.04 1.80 1.86 1umdA1 ARG 323 HG2 -0.02 0.11 0.26 -0.04 1.67 1.98 1umdA1 ARG 323 HG3 -0.02 0.06 -0.03 -0.04 1.67 1.65 1umdA1 ARG 323 HD2 -0.02 -0.02 0.01 -0.04 3.22 3.15 1umdA1 ARG 323 HD3 -0.01 -0.02 -0.02 -0.04 3.22 3.13 1umdA1 ALA 324 H -0.02 0.40 -0.46 -0.55 8.40 7.78 1umdA1 ALA 324 HA -0.01 0.03 0.48 -0.75 4.34 4.08 1umdA1 ALA 324 HB3 -0.01 0.06 0.11 -0.04 1.41 1.53 1umdA1 GLU 325 H -0.02 0.48 -0.09 -0.55 8.60 8.43 1umdA1 GLU 325 HA -0.01 0.01 0.45 -0.75 4.29 3.99 1umdA1 GLU 325 HB2 -0.02 0.10 0.18 -0.04 2.09 2.31 1umdA1 GLU 325 HB3 -0.01 -0.08 0.08 -0.04 1.99 1.93 1umdA1 GLU 325 HG2 -0.01 -0.07 0.07 -0.04 2.34 2.29 1umdA1 GLU 325 HG3 -0.02 0.65 0.26 -0.04 2.34 3.20 1umdA1 LEU 326 H -0.02 0.59 -0.17 -0.55 8.37 8.23 1umdA1 LEU 326 HA -0.01 -0.02 0.42 -0.75 4.35 3.99 1umdA1 LEU 326 HB2 -0.01 0.12 0.15 -0.04 1.64 1.86 1umdA1 LEU 326 HB3 -0.00 -0.03 -0.02 -0.04 1.64 1.55 1umdA1 LEU 326 HG -0.02 0.12 -0.01 -0.04 1.64 1.68 1umdA1 LEU 326 HD13 -0.02 -0.03 -0.17 -0.04 0.93 0.67 1umdA1 LEU 326 HD23 -0.02 -0.02 -0.02 -0.04 0.89 0.79 1umdA1 GLU 327 H -0.01 0.56 -0.13 -0.55 8.60 8.47 1umdA1 GLU 327 HA -0.00 0.01 0.41 -0.75 4.29 3.96 1umdA1 GLU 327 HB2 -0.01 0.11 0.20 -0.04 2.09 2.35 1umdA1 GLU 327 HB3 -0.01 -0.04 0.03 -0.04 1.99 1.93 1umdA1 GLU 327 HG2 -0.01 0.19 0.14 -0.04 2.34 2.62 1umdA1 GLU 327 HG3 -0.01 -0.04 0.03 -0.04 2.34 2.28 1umdA1 ARG 328 H -0.01 0.60 -0.15 -0.55 8.46 8.35 1umdA1 ARG 328 HA -0.01 0.04 0.47 -0.75 4.34 4.09 1umdA1 ARG 328 HB2 -0.01 0.03 0.11 -0.04 1.90 1.99 1umdA1 ARG 328 HB3 -0.01 0.07 0.17 -0.04 1.80 1.99 1umdA1 ARG 328 HG2 -0.00 -0.00 -0.01 -0.04 1.67 1.61 1umdA1 ARG 328 HG3 -0.00 -0.04 -0.19 -0.04 1.67 1.40 1umdA1 ARG 328 HD2 -0.00 -0.06 0.14 -0.04 3.22 3.25 1umdA1 ARG 328 HD3 -0.00 0.02 0.03 -0.04 3.22 3.22 1umdA1 GLY 329 H -0.01 0.65 -0.13 -0.55 8.43 8.40 1umdA1 GLY 329 HA2 -0.00 -0.05 0.36 -0.51 4.01 3.81 1umdA1 GLY 329 HA3 -0.00 0.01 0.24 -0.51 4.01 3.74 1umdA1 LEU 330 H -0.00 0.65 -0.14 -0.55 8.37 8.33 1umdA1 LEU 330 HA -0.00 0.00 0.39 -0.75 4.35 3.99 1umdA1 LEU 330 HB2 0.00 -0.01 0.08 -0.04 1.64 1.67 1umdA1 LEU 330 HB3 -0.00 0.10 0.12 -0.04 1.64 1.81 1umdA1 LEU 330 HG -0.01 0.01 -0.21 -0.04 1.64 1.39 1umdA1 LEU 330 HD13 -0.02 -0.01 -0.00 -0.04 0.93 0.86 1umdA1 LEU 330 HD23 -0.01 -0.01 -0.05 -0.04 0.89 0.79 1umdA1 LYS 331 H -0.01 0.50 -0.20 -0.55 8.42 8.17 1umdA1 LYS 331 HA -0.01 0.02 0.40 -0.75 4.32 3.98 1umdA1 LYS 331 HB2 -0.01 0.06 0.15 -0.04 1.87 2.03 1umdA1 LYS 331 HB3 -0.01 0.09 0.19 -0.04 1.79 2.02 1umdA1 LYS 331 HG2 -0.01 -0.00 -0.20 -0.04 1.46 1.21 1umdA1 LYS 331 HG3 -0.01 -0.02 0.03 -0.04 1.46 1.42 1umdA1 LYS 331 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 1umdA1 LYS 331 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.62 1umdA1 LYS 331 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.92 1umdA1 LYS 331 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.93 1umdA1 GLU 332 H -0.00 0.55 -0.14 -0.55 8.60 8.46 1umdA1 GLU 332 HA -0.00 0.03 0.37 -0.75 4.29 3.92 1umdA1 GLU 332 HB2 -0.00 0.03 0.13 -0.04 2.09 2.21 1umdA1 GLU 332 HB3 -0.00 -0.03 0.02 -0.04 1.99 1.93 1umdA1 GLU 332 HG2 -0.00 -0.04 0.03 -0.04 2.34 2.29 1umdA1 GLU 332 HG3 -0.00 0.34 0.14 -0.04 2.34 2.77 1umdA1 ALA 333 H -0.00 0.46 -0.21 -0.55 8.40 8.09 1umdA1 ALA 333 HA -0.00 -0.01 0.40 -0.75 4.34 3.98 1umdA1 ALA 333 HB3 -0.01 0.01 -0.01 -0.04 1.41 1.37 1umdA1 GLU 334 H -0.01 0.56 -0.13 -0.55 8.60 8.47 1umdA1 GLU 334 HA -0.02 0.06 0.43 -0.75 4.29 4.00 1umdA1 GLU 334 HB2 -0.01 0.05 0.13 -0.04 2.09 2.22 1umdA1 GLU 334 HB3 -0.02 -0.04 0.03 -0.04 1.99 1.92 1umdA1 GLU 334 HG2 -0.02 -0.03 0.01 -0.04 2.34 2.25 1umdA1 GLU 334 HG3 -0.01 0.44 0.12 -0.04 2.34 2.84 1umdA1 GLU 335 H -0.01 0.60 -0.06 -0.55 8.60 8.59 1umdA1 GLU 335 HA -0.02 0.01 0.39 -0.75 4.29 3.92 1umdA1 GLU 335 HB2 -0.01 -0.06 0.08 -0.04 2.09 2.06 1umdA1 GLU 335 HB3 -0.01 -0.04 0.10 -0.04 1.99 1.99 1umdA1 GLU 335 HG2 -0.01 0.17 0.23 -0.04 2.34 2.70 1umdA1 GLU 335 HG3 -0.01 0.10 -0.09 -0.04 2.34 2.30 1umdA1 ALA 336 H -0.01 0.28 -0.65 -0.55 8.40 7.47 1umdA1 ALA 336 HA -0.01 -0.02 0.35 -0.75 4.34 3.90 1umdA1 ALA 336 HB3 -0.00 0.02 0.01 -0.04 1.41 1.40 1umdA1 GLY 337 H -0.03 0.31 -0.26 -0.55 8.43 7.90 1umdA1 GLY 337 HA2 -0.05 0.02 0.34 -0.51 4.01 3.82 1umdA1 GLY 337 HA3 -0.06 0.15 0.65 -0.51 4.01 4.24 1umdA1 PRO 338 HA -0.09 0.13 0.53 -0.51 4.44 4.49 1umdA1 PRO 338 HB2 -0.11 0.00 -0.03 -0.04 2.28 2.09 1umdA1 PRO 338 HB3 -0.08 0.07 0.12 -0.04 2.02 2.08 1umdA1 PRO 338 HG2 -0.06 -0.00 0.08 -0.04 2.03 2.00 1umdA1 PRO 338 HG3 -0.06 0.06 0.09 -0.04 2.03 2.07 1umdA1 PRO 338 HD2 -0.08 0.09 0.19 -0.04 3.68 3.83 1umdA1 PRO 338 HD3 -0.06 0.08 0.23 -0.04 3.65 3.86 1umdA1 VAL 339 H -0.14 0.25 0.18 -0.55 8.24 7.98 1umdA1 VAL 339 HA -0.60 0.09 0.58 -0.75 4.13 3.45 1umdA1 VAL 339 HB -0.18 0.01 -0.02 -0.04 2.12 1.89 1umdA1 VAL 339 HG13 0.00 0.02 -0.37 -0.04 0.97 0.59 1umdA1 VAL 339 HG23 -0.05 0.03 -0.04 -0.04 0.95 0.85 1umdA1 PRO 340 HA -0.28 0.13 0.43 -0.51 4.44 4.21 1umdA1 PRO 340 HB2 -0.71 -0.16 0.04 -0.04 2.28 1.41 1umdA1 PRO 340 HB3 -0.29 0.00 0.12 -0.04 2.02 1.81 1umdA1 PRO 340 HG2 -0.88 0.01 0.08 -0.04 2.03 1.20 1umdA1 PRO 340 HG3 -0.50 0.10 0.08 -0.04 2.03 1.67 1umdA1 PRO 340 HD2 -3.01 0.06 0.19 -0.04 3.68 0.88 1umdA1 PRO 340 HD3 -1.16 0.27 0.27 -0.04 3.65 2.99 1umdA1 PRO 341 HA -0.03 0.18 0.46 -0.51 4.44 4.54 1umdA1 PRO 341 HB2 0.03 -0.03 0.04 -0.04 2.28 2.28 1umdA1 PRO 341 HB3 0.00 0.06 0.08 -0.04 2.02 2.12 1umdA1 PRO 341 HG2 -0.03 0.04 0.09 -0.04 2.03 2.09 1umdA1 PRO 341 HG3 -0.05 0.12 0.09 -0.04 2.03 2.15 1umdA1 PRO 341 HD2 -0.06 0.02 0.22 -0.04 3.68 3.82 1umdA1 PRO 341 HD3 -0.12 0.20 0.22 -0.04 3.65 3.91 1umdA1 GLU 342 H 0.05 0.13 -0.13 -0.55 8.60 8.11 1umdA1 GLU 342 HA 0.29 0.08 0.35 -0.75 4.29 4.25 1umdA1 GLU 342 HB2 0.24 0.03 -0.05 -0.04 2.09 2.28 1umdA1 GLU 342 HB3 0.21 -0.01 0.03 -0.04 1.99 2.19 1umdA1 GLU 342 HG2 0.10 0.02 0.01 -0.04 2.34 2.43 1umdA1 GLU 342 HG3 0.11 0.03 0.02 -0.04 2.34 2.46 1umdA1 TRP 343 H 0.27 0.28 -0.55 -0.55 7.97 7.42 1umdA1 TRP 343 HA 0.02 -0.05 0.34 -0.75 4.62 4.17 1umdA1 TRP 343 HB2 -0.02 0.32 -0.01 -0.04 3.23 3.48 1umdA1 TRP 343 HB3 -0.03 0.07 0.01 -0.04 3.23 3.24 1umdA1 TRP 343 HD1 0.02 -0.15 -0.15 -0.04 7.22 6.90 1umdA1 TRP 343 HE1 0.01 -0.04 -0.01 -0.04 10.20 10.12 1umdA1 TRP 343 HE3 -0.02 0.15 -0.01 -0.04 7.59 7.67 1umdA1 TRP 343 HZ2 -0.00 -0.04 0.02 -0.04 7.44 7.38 1umdA1 TRP 343 HZ3 -0.01 0.02 -0.01 -0.04 7.13 7.09 1umdA1 TRP 343 HH2 -0.01 0.03 0.02 -0.04 7.19 7.19 1umdA1 MET 344 H 0.07 0.41 -0.59 -0.55 8.47 7.81 1umdA1 MET 344 HA -0.10 0.10 0.36 -0.75 4.52 4.13 1umdA1 MET 344 HB2 -0.17 0.02 0.10 -0.04 2.15 2.07 1umdA1 MET 344 HB3 -0.32 0.14 0.12 -0.04 2.03 1.92 1umdA1 MET 344 HG2 -1.20 -0.06 -0.26 -0.04 2.63 1.07 1umdA1 MET 344 HG3 -0.37 -0.01 0.05 -0.04 2.56 2.19 1umdA1 MET 344 HE3 -0.12 0.01 0.01 -0.04 2.10 1.95 1umdA1 PHE 345 H 0.10 0.50 -0.29 -0.55 8.34 8.10 1umdA1 PHE 345 HA -0.01 0.14 0.77 -0.75 4.62 4.76 1umdA1 PHE 345 HB2 0.02 0.10 0.05 -0.04 3.15 3.28 1umdA1 PHE 345 HB3 -0.02 -0.13 0.08 -0.04 3.06 2.96 1umdA1 PHE 345 HD2 0.00 0.01 0.03 -0.04 7.28 7.28 1umdA1 PHE 345 HE2 0.00 -0.02 -0.06 -0.04 7.38 7.26 1umdA1 PHE 345 HZ 0.00 0.01 -0.12 -0.04 7.32 7.17 1umdA1 GLU 346 H 0.06 0.40 -0.23 -0.55 8.60 8.28 1umdA1 GLU 346 HA 0.01 -0.00 0.65 -0.75 4.29 4.19 1umdA1 GLU 346 HB2 -0.16 0.19 0.10 -0.04 2.09 2.18 1umdA1 GLU 346 HB3 -0.17 -0.02 0.02 -0.04 1.99 1.78 1umdA1 GLU 346 HG2 0.09 0.02 -0.08 -0.04 2.34 2.33 1umdA1 GLU 346 HG3 -0.18 -0.01 -0.04 -0.04 2.34 2.08 1umdA1 ASP 347 H -0.04 0.13 0.11 -0.55 8.40 8.05 1umdA1 ASP 347 HA -0.05 0.10 0.24 -0.75 4.63 4.17 1umdA1 ASP 347 HB2 -0.10 0.29 -0.03 -0.04 2.71 2.83 1umdA1 ASP 347 HB3 -0.09 -0.04 0.10 -0.04 2.70 2.63 1umdA1 VAL 348 H -0.04 0.11 -0.41 -0.55 8.24 7.35 1umdA1 VAL 348 HA -0.21 0.11 0.45 -0.75 4.13 3.73 1umdA1 VAL 348 HB -0.05 -0.09 0.02 -0.04 2.12 1.96 1umdA1 VAL 348 HG13 -0.51 -0.03 -0.07 -0.04 0.97 0.33 1umdA1 VAL 348 HG23 -0.05 0.03 -0.11 -0.04 0.95 0.77 1umdA1 PHE 349 H 0.06 0.11 -0.09 -0.55 8.34 7.87 1umdA1 PHE 349 HA 0.00 0.19 0.62 -0.75 4.62 4.68 1umdA1 PHE 349 HB2 -0.01 0.17 -0.03 -0.04 3.15 3.23 1umdA1 PHE 349 HB3 0.00 -0.12 0.13 -0.04 3.06 3.02 1umdA1 PHE 349 HD2 -0.01 -0.02 -0.00 -0.04 7.28 7.22 1umdA1 PHE 349 HE2 0.06 -0.03 -0.02 -0.04 7.38 7.35 1umdA1 PHE 349 HZ 0.04 -0.02 -0.02 -0.04 7.32 7.28 1umdA1 ALA 350 H 0.18 0.13 0.10 -0.55 8.40 8.26 1umdA1 ALA 350 HA 0.04 0.10 0.39 -0.75 4.34 4.12 1umdA1 ALA 350 HB3 0.05 0.00 0.09 -0.04 1.41 1.51 1umdA1 GLU 351 H 0.09 0.10 -0.12 -0.55 8.60 8.13 1umdA1 GLU 351 HA 0.03 0.20 0.82 -0.75 4.29 4.59 1umdA1 GLU 351 HB2 0.01 -0.06 -0.04 -0.04 2.09 1.97 1umdA1 GLU 351 HB3 0.01 0.05 -0.03 -0.04 1.99 1.99 1umdA1 GLU 351 HG2 0.02 -0.07 -0.30 -0.04 2.34 1.95 1umdA1 GLU 351 HG3 0.01 -0.01 -0.07 -0.04 2.34 2.24 1umdA1 LYS 352 H 0.02 0.15 0.09 -0.55 8.42 8.12 1umdA1 LYS 352 HA 0.04 0.12 0.54 -0.75 4.32 4.26 1umdA1 LYS 352 HB2 -0.01 -0.04 0.13 -0.04 1.87 1.91 1umdA1 LYS 352 HB3 -0.05 -0.02 -0.04 -0.04 1.79 1.64 1umdA1 LYS 352 HG2 0.05 0.21 0.04 -0.04 1.46 1.72 1umdA1 LYS 352 HG3 0.03 -0.07 0.02 -0.04 1.46 1.40 1umdA1 LYS 352 HD2 -0.00 -0.03 -0.12 -0.04 1.69 1.50 1umdA1 LYS 352 HD3 0.09 0.06 -0.21 -0.04 1.68 1.58 1umdA1 LYS 352 HE2 0.02 -0.00 -0.01 -0.04 2.99 2.96 1umdA1 LYS 352 HE3 0.00 -0.05 -0.00 -0.04 2.99 2.90 1umdA1 PRO 353 HA -0.04 0.16 0.51 -0.51 4.44 4.56 1umdA1 PRO 353 HB2 -0.40 -0.14 0.05 -0.04 2.28 1.75 1umdA1 PRO 353 HB3 -0.11 0.05 0.15 -0.04 2.02 2.08 1umdA1 PRO 353 HG2 -0.34 0.06 0.08 -0.04 2.03 1.79 1umdA1 PRO 353 HG3 -0.34 0.13 0.07 -0.04 2.03 1.85 1umdA1 PRO 353 HD2 -0.22 0.00 0.21 -0.04 3.68 3.63 1umdA1 PRO 353 HD3 0.07 0.30 0.34 -0.04 3.65 4.33 1umdA1 TRP 354 H 0.22 0.18 0.16 -0.55 7.97 7.99 1umdA1 TRP 354 HA -0.02 0.12 0.35 -0.75 4.62 4.31 1umdA1 TRP 354 HB2 0.01 0.05 0.06 -0.04 3.23 3.31 1umdA1 TRP 354 HB3 0.01 0.05 0.15 -0.04 3.23 3.41 1umdA1 TRP 354 HD1 0.04 0.03 0.10 -0.04 7.22 7.35 1umdA1 TRP 354 HE1 0.02 0.05 0.03 -0.04 10.20 10.27 1umdA1 TRP 354 HE3 0.05 -0.02 -0.32 -0.04 7.59 7.26 1umdA1 TRP 354 HZ2 -0.02 0.04 0.01 -0.04 7.44 7.42 1umdA1 TRP 354 HZ3 0.05 0.03 -0.04 -0.04 7.13 7.13 1umdA1 TRP 354 HH2 0.01 0.04 -0.00 -0.04 7.19 7.20 1umdA1 HIS 355 H -1.29 0.11 -0.11 -0.55 8.41 6.57 1umdA1 HIS 355 HA -0.51 0.09 0.42 -0.75 4.63 3.88 1umdA1 HIS 355 HB2 -0.64 0.06 0.05 -0.04 3.26 2.69 1umdA1 HIS 355 HB3 -2.29 0.01 0.09 -0.04 3.20 0.96 1umdA1 HIS 355 HD2 -0.18 0.05 -0.12 -0.04 6.97 6.68 1umdA1 HIS 355 HE1 -0.25 0.04 0.02 -0.04 7.75 7.51 1umdA1 LEU 356 H -0.81 0.18 -0.29 -0.55 8.37 6.91 1umdA1 LEU 356 HA -0.21 0.11 0.55 -0.75 4.35 4.05 1umdA1 LEU 356 HB2 -0.24 0.04 0.09 -0.04 1.64 1.49 1umdA1 LEU 356 HB3 -0.05 0.09 0.05 -0.04 1.64 1.70 1umdA1 LEU 356 HG -0.66 -0.10 0.03 -0.04 1.64 0.86 1umdA1 LEU 356 HD13 0.10 0.04 0.05 -0.04 0.93 1.07 1umdA1 LEU 356 HD23 0.07 0.01 -0.04 -0.04 0.89 0.90 1umdA1 LEU 357 H -0.18 0.45 -0.16 -0.55 8.37 7.93 1umdA1 LEU 357 HA -0.14 0.06 0.42 -0.75 4.35 3.93 1umdA1 LEU 357 HB2 0.02 0.10 0.13 -0.04 1.64 1.84 1umdA1 LEU 357 HB3 -0.01 -0.03 -0.00 -0.04 1.64 1.55 1umdA1 LEU 357 HG -0.05 0.15 -0.17 -0.04 1.64 1.53 1umdA1 LEU 357 HD13 0.04 -0.02 -0.08 -0.04 0.93 0.82 1umdA1 LEU 357 HD23 -0.03 -0.01 -0.01 -0.04 0.89 0.80 1umdA1 ARG 358 H -0.03 0.50 -0.15 -0.55 8.46 8.22 1umdA1 ARG 358 HA 0.00 0.04 0.43 -0.75 4.34 4.05 1umdA1 ARG 358 HB2 0.18 -0.01 0.09 -0.04 1.90 2.12 1umdA1 ARG 358 HB3 0.09 0.07 0.15 -0.04 1.80 2.07 1umdA1 ARG 358 HG2 0.05 0.02 -0.33 -0.04 1.67 1.36 1umdA1 ARG 358 HG3 0.07 -0.02 0.01 -0.04 1.67 1.69 1umdA1 ARG 358 HD2 0.23 0.00 -0.02 -0.04 3.22 3.39 1umdA1 ARG 358 HD3 0.13 -0.00 -0.04 -0.04 3.22 3.27 1umdA1 GLN 359 H -0.15 0.46 -0.18 -0.55 8.47 8.05 1umdA1 GLN 359 HA -0.06 0.01 0.48 -0.75 4.36 4.03 1umdA1 GLN 359 HB2 -0.17 0.06 0.22 -0.04 2.15 2.23 1umdA1 GLN 359 HB3 0.05 -0.01 0.03 -0.04 2.02 2.05 1umdA1 GLN 359 HG2 0.05 -0.04 0.05 -0.04 2.40 2.41 1umdA1 GLN 359 HG3 -0.01 0.02 0.10 -0.04 2.39 2.46 1umdA1 GLN 359 HE21 0.10 -0.04 -0.05 -0.04 6.97 6.93 1umdA1 GLN 359 HE22 0.02 -0.03 -0.00 -0.04 7.69 7.63 1umdA1 GLU 360 H -0.56 0.56 -0.25 -0.55 8.60 7.80 1umdA1 GLU 360 HA -1.02 0.04 0.45 -0.75 4.29 3.01 1umdA1 GLU 360 HB2 -0.88 0.03 0.11 -0.04 2.09 1.31 1umdA1 GLU 360 HB3 -0.34 0.09 0.18 -0.04 1.99 1.88 1umdA1 GLU 360 HG2 -0.11 -0.02 -0.29 -0.04 2.34 1.89 1umdA1 GLU 360 HG3 -0.05 -0.04 0.04 -0.04 2.34 2.25 1umdA1 ALA 361 H -0.16 0.47 -0.18 -0.55 8.40 7.98 1umdA1 ALA 361 HA -0.05 0.02 0.43 -0.75 4.34 3.98 1umdA1 ALA 361 HB3 -0.03 0.03 0.11 -0.04 1.41 1.47 1umdA1 LEU 362 H -0.07 0.44 -0.24 -0.55 8.37 7.95 1umdA1 LEU 362 HA 0.00 0.01 0.41 -0.75 4.35 4.02 1umdA1 LEU 362 HB2 0.00 0.01 0.12 -0.04 1.64 1.74 1umdA1 LEU 362 HB3 -0.00 0.16 0.19 -0.04 1.64 1.94 1umdA1 LEU 362 HG 0.03 0.01 -0.24 -0.04 1.64 1.40 1umdA1 LEU 362 HD13 0.02 -0.02 0.03 -0.04 0.93 0.92 1umdA1 LEU 362 HD23 0.04 -0.01 -0.01 -0.04 0.89 0.87 1umdA1 LEU 363 H -0.00 0.53 -0.10 -0.55 8.37 8.25 1umdA1 LEU 363 HA 0.07 0.01 0.38 -0.75 4.35 4.05 1umdA1 LEU 363 HB2 0.23 0.03 0.12 -0.04 1.64 1.99 1umdA1 LEU 363 HB3 0.16 0.11 0.12 -0.04 1.64 1.99 1umdA1 LEU 363 HG 0.10 -0.04 -0.21 -0.04 1.64 1.45 1umdA1 LEU 363 HD13 0.08 -0.01 0.02 -0.04 0.93 0.98 1umdA1 LEU 363 HD23 0.25 -0.00 -0.08 -0.04 0.89 1.02 1umdA1 LYS 364 H 0.01 0.47 -0.33 -0.55 8.42 8.01 1umdA1 LYS 364 HA 0.03 -0.03 0.37 -0.75 4.32 3.94 1umdA1 LYS 364 HB2 -0.00 0.19 0.14 -0.04 1.87 2.16 1umdA1 LYS 364 HB3 0.01 -0.07 0.04 -0.04 1.79 1.74 1umdA1 LYS 364 HG2 0.03 -0.09 0.04 -0.04 1.46 1.40 1umdA1 LYS 364 HG3 0.01 0.34 0.09 -0.04 1.46 1.86 1umdA1 LYS 364 HD2 -0.01 -0.02 -0.04 -0.04 1.69 1.59 1umdA1 LYS 364 HD3 0.01 -0.04 0.00 -0.04 1.68 1.62 1umdA1 LYS 364 HE2 0.04 -0.04 -0.01 -0.04 2.99 2.94 1umdA1 LYS 364 HE3 0.02 0.02 -0.07 -0.04 2.99 2.91 1umdA1 GLU 365 H 0.01 0.45 -0.40 -0.55 8.60 8.12 1umdA1 GLU 365 HA 0.01 -0.01 0.40 -0.75 4.29 3.93 1umdA1 GLU 365 HB2 0.01 0.10 0.11 -0.04 2.09 2.27 1umdA1 GLU 365 HB3 0.01 -0.09 0.07 -0.04 1.99 1.93 1umdA1 GLU 365 HG2 0.01 -0.09 0.05 -0.04 2.34 2.27 1umdA1 GLU 365 HG3 0.01 0.26 0.24 -0.04 2.34 2.80 1umdA1 GLU 366 H 0.02 0.35 -0.23 -0.55 8.60 8.20 1umdA1 GLU 366 HA 0.01 0.05 0.53 -0.75 4.29 4.12 1umdA1 GLU 366 HB2 0.02 -0.06 0.09 -0.04 2.09 2.10 1umdA1 GLU 366 HB3 0.03 0.16 0.10 -0.04 1.99 2.23 1umdA1 GLU 366 HG2 0.01 0.02 0.04 -0.04 2.34 2.37 1umdA1 GLU 366 HG3 0.01 -0.05 0.08 -0.04 2.34 2.34 1umdA1 LEU 367 H 0.02 0.25 -0.38 -0.55 8.37 7.71 1umdA1 LEU 367 HA 0.01 0.11 0.46 -0.75 4.35 4.17 1umdA1 LEU 367 HB2 0.02 0.08 0.11 -0.04 1.64 1.81 1umdA1 LEU 367 HB3 0.01 -0.05 0.07 -0.04 1.64 1.62 1umdA1 LEU 367 HG 0.04 0.25 -0.12 -0.04 1.64 1.77 1umdA1 LEU 367 HD13 0.04 -0.03 -0.06 -0.04 0.93 0.84 1umdA1 LEU 367 HD23 0.02 -0.00 -0.09 -0.04 0.89 0.78