============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 56 rings ring int. center anis. iso. TYR 5 0.840 52.119 35.597 28.137 -99.200 -91.000 PHE 6 1.000 55.857 31.947 18.655 -99.200 -91.000 HIS 7 0.900 58.658 27.395 24.246 -99.200 -91.000 HIS 13 0.900 52.301 20.680 13.328 -99.200 -91.000 HIS 14 0.900 58.864 21.257 9.606 -99.200 -91.000 TYR 18 0.840 48.424 19.250 6.489 -99.200 -91.000 PHE 19 1.000 41.989 11.776 1.513 -99.200 -91.000 PHE 42 1.000 58.856 41.270 18.621 -99.200 -91.000 PHE 46 1.000 49.640 44.472 20.880 -99.200 -91.000 PHE 54 1.000 50.900 28.819 33.058 -99.200 -91.000 HIS 63 0.900 42.348 17.987 24.545 -99.200 -91.000 HIS 66 0.900 42.954 5.428 27.765 -99.200 -91.000 TYR 67 0.840 44.170 13.644 21.547 -99.200 -91.000 PHE 70 1.000 47.371 8.927 18.656 -99.200 -91.000 HIS 75 0.900 57.828 11.183 14.317 -99.200 -91.000 TRP 78 1.040 53.409 6.527 10.791 -99.200 -91.000 TRP6 78 1.020 51.163 5.792 10.655 -99.200 -91.000 TRP 85 1.040 52.903 1.244 7.505 -99.200 -91.000 TRP6 85 1.020 51.563 0.824 9.397 -99.200 -91.000 PHE 94 1.000 38.924 7.034 6.976 -99.200 -91.000 HIS 111 0.900 43.282 8.173 20.929 -99.200 -91.000 HIS 122 0.900 60.993 18.636 15.500 -99.200 -91.000 TRP 124 1.040 54.184 15.960 23.466 -99.200 -91.000 TRP6 124 1.020 52.016 16.026 24.377 -99.200 -91.000 TYR 128 0.840 53.738 20.730 27.485 -99.200 -91.000 TRP 129 1.040 56.960 23.991 24.863 -99.200 -91.000 TRP6 129 1.020 57.180 25.034 26.969 -99.200 -91.000 TYR 149 0.840 47.502 37.528 19.489 -99.200 -91.000 HIS 157 0.900 38.249 26.517 15.530 -99.200 -91.000 HIS 158 0.900 38.244 22.902 13.451 -99.200 -91.000 PHE 167 1.000 44.561 22.616 8.383 -99.200 -91.000 TYR 169 0.840 48.044 18.294 15.449 -99.200 -91.000 HIS 184 0.900 37.826 35.173 35.926 -99.200 -91.000 HIS 195 0.900 37.030 26.110 8.352 -99.200 -91.000 HIS 196 0.900 30.544 23.795 15.443 -99.200 -91.000 PHE 204 1.000 34.416 24.200 27.912 -99.200 -91.000 TYR 205 0.840 25.836 19.710 22.765 -99.200 -91.000 TYR 212 0.840 31.714 26.959 20.708 -99.200 -91.000 HIS 216 0.900 29.464 27.670 12.756 -99.200 -91.000 PHE 222 1.000 33.391 25.944 5.307 -99.200 -91.000 TYR 223 0.840 37.259 20.285 9.595 -99.200 -91.000 PHE 229 1.000 24.690 21.091 9.832 -99.200 -91.000 TYR 241 0.840 23.170 28.198 29.872 -99.200 -91.000 HIS 249 0.900 28.751 26.620 1.989 -99.200 -91.000 PHE 256 1.000 32.167 38.182 10.757 -99.200 -91.000 PHE 257 1.000 31.516 43.293 11.099 -99.200 -91.000 PHE 270 1.000 27.354 32.585 30.331 -99.200 -91.000 PHE 281 1.000 43.769 37.665 12.337 -99.200 -91.000 TYR 284 0.840 41.613 39.718 3.601 -99.200 -91.000 PHE 299 1.000 39.923 40.063 9.809 -99.200 -91.000 HIS 304 0.900 34.285 50.537 18.314 -99.200 -91.000 TYR 321 0.840 44.441 28.348 7.884 -99.200 -91.000 HIS 322 0.900 45.703 36.398 1.278 -99.200 -91.000 PHE 333 1.000 40.622 41.436 17.100 -99.200 -91.000 PHE 334 1.000 45.466 41.787 18.579 -99.200 -91.000 PHE 337 1.000 40.397 43.744 22.757 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3menD1 SER 0 HA 0.03 -0.02 0.11 -0.75 4.49 3.86 3menD1 SER 0 HB2 0.18 -0.02 0.02 -0.04 3.95 4.09 3menD1 SER 0 HB3 0.11 -0.01 0.06 -0.04 3.93 4.05 3menD1 MET 1 H -0.64 0.16 0.05 -0.55 8.47 7.50 3menD1 MET 1 HA -0.25 0.22 0.94 -0.75 4.52 4.69 3menD1 MET 1 HB2 -0.62 0.03 -0.26 -0.04 2.15 1.26 3menD1 MET 1 HB3 -1.44 -0.10 -0.06 -0.04 2.03 0.39 3menD1 MET 1 HG2 -0.21 0.09 -0.18 -0.04 2.63 2.29 3menD1 MET 1 HG3 -0.12 0.15 -0.15 -0.04 2.56 2.41 3menD1 MET 1 HE3 0.07 0.01 -0.15 -0.04 2.10 2.00 3menD1 LEU 2 H -0.13 0.22 0.17 -0.55 8.37 8.09 3menD1 LEU 2 HA -0.18 0.11 0.61 -0.75 4.35 4.13 3menD1 LEU 2 HB2 0.01 0.01 0.21 -0.04 1.64 1.84 3menD1 LEU 2 HB3 -0.18 -0.03 0.00 -0.04 1.64 1.40 3menD1 LEU 2 HG -0.04 0.04 0.09 -0.04 1.64 1.68 3menD1 LEU 2 HD13 0.09 0.00 0.01 -0.04 0.93 0.99 3menD1 LEU 2 HD23 -0.08 0.00 0.01 -0.04 0.89 0.79 3menD1 THR 3 H -0.24 0.68 0.40 -0.55 8.28 8.57 3menD1 THR 3 HA -0.05 0.24 1.08 -0.75 4.39 4.91 3menD1 THR 3 HB -0.08 0.01 0.04 -0.04 4.32 4.25 3menD1 THR 3 HG23 -0.12 -0.04 -0.15 -0.04 1.22 0.87 3menD1 TYR 4 H 0.03 0.53 0.40 -0.55 8.29 8.70 3menD1 TYR 4 HA 0.04 0.41 1.05 -0.75 4.56 5.30 3menD1 TYR 4 HB2 0.00 0.00 0.19 -0.04 3.06 3.22 3menD1 TYR 4 HB3 0.05 -0.07 0.03 -0.04 2.98 2.95 3menD1 TYR 4 HD2 0.04 0.04 -0.30 -0.04 7.15 6.89 3menD1 TYR 4 HE2 0.05 0.03 -0.19 -0.04 6.85 6.70 3menD1 PHE 5 H 0.18 0.72 0.33 -0.55 8.34 9.02 3menD1 PHE 5 HA 0.04 0.09 0.66 -0.75 4.62 4.65 3menD1 PHE 5 HB2 -0.08 0.09 -0.12 -0.04 3.15 2.99 3menD1 PHE 5 HB3 -0.08 -0.01 -0.10 -0.04 3.06 2.83 3menD1 PHE 5 HD2 -0.04 0.14 -0.08 -0.04 7.28 7.25 3menD1 PHE 5 HE2 -0.01 -0.01 -0.12 -0.04 7.38 7.20 3menD1 PHE 5 HZ -0.01 -0.05 -0.11 -0.04 7.32 7.12 3menD1 HIS 6 H -0.57 0.24 0.18 -0.55 8.41 7.72 3menD1 HIS 6 HA -0.36 0.23 0.92 -0.75 4.63 4.67 3menD1 HIS 6 HB2 -0.11 0.10 0.06 -0.04 3.26 3.27 3menD1 HIS 6 HB3 -0.24 -0.07 0.10 -0.04 3.20 2.95 3menD1 HIS 6 HD2 -0.74 0.18 0.02 -0.04 6.97 6.39 3menD1 HIS 6 HE1 -0.84 0.01 0.02 -0.04 7.75 6.89 3menD1 PRO 7 HA -0.18 0.09 0.25 -0.51 4.44 4.09 3menD1 PRO 7 HB2 -0.13 0.04 -0.05 -0.04 2.28 2.10 3menD1 PRO 7 HB3 -0.06 0.07 0.08 -0.04 2.02 2.07 3menD1 PRO 7 HG2 -0.38 0.03 0.09 -0.04 2.03 1.72 3menD1 PRO 7 HG3 -0.23 0.10 0.08 -0.04 2.03 1.94 3menD1 PRO 7 HD2 -1.22 0.11 0.25 -0.04 3.68 2.78 3menD1 PRO 7 HD3 -0.41 0.26 0.20 -0.04 3.65 3.67 3menD1 ASP 8 H 0.14 0.14 -0.21 -0.55 8.40 7.91 3menD1 ASP 8 HA -0.08 0.07 0.51 -0.75 4.63 4.37 3menD1 ASP 8 HB2 -0.49 0.01 0.02 -0.04 2.71 2.21 3menD1 ASP 8 HB3 -0.01 0.03 -0.07 -0.04 2.70 2.60 3menD1 GLN 9 H -0.19 0.61 -0.24 -0.55 8.47 8.11 3menD1 GLN 9 HA 0.03 0.01 0.58 -0.75 4.36 4.22 3menD1 GLN 9 HB2 -0.35 0.05 0.16 -0.04 2.15 1.97 3menD1 GLN 9 HB3 0.11 0.18 0.18 -0.04 2.02 2.45 3menD1 GLN 9 HG2 0.01 0.10 0.16 -0.04 2.40 2.64 3menD1 GLN 9 HG3 -0.08 -0.14 0.07 -0.04 2.39 2.19 3menD1 GLN 9 HE21 0.20 0.45 0.29 -0.04 6.97 7.87 3menD1 GLN 9 HE22 0.16 0.17 0.24 -0.04 7.69 8.21 3menD1 SER 10 H 0.02 0.42 -0.24 -0.55 8.46 8.12 3menD1 SER 10 HA 0.13 0.06 0.54 -0.75 4.49 4.47 3menD1 SER 10 HB2 0.05 0.22 0.12 -0.04 3.95 4.29 3menD1 SER 10 HB3 0.04 -0.06 0.04 -0.04 3.93 3.90 3menD1 LEU 11 H 0.02 0.40 -0.35 -0.55 8.37 7.89 3menD1 LEU 11 HA -0.08 0.08 0.27 -0.75 4.35 3.86 3menD1 LEU 11 HB2 0.00 0.09 0.07 -0.04 1.64 1.76 3menD1 LEU 11 HB3 -0.21 -0.11 0.06 -0.04 1.64 1.34 3menD1 LEU 11 HG -0.09 0.05 0.10 -0.04 1.64 1.66 3menD1 LEU 11 HD13 -0.27 -0.02 0.03 -0.04 0.93 0.63 3menD1 LEU 11 HD23 -0.16 -0.01 -0.06 -0.04 0.89 0.62 3menD1 HIS 12 H 0.20 0.24 -0.19 -0.55 8.41 8.12 3menD1 HIS 12 HA 0.16 -0.17 0.52 -0.75 4.63 4.39 3menD1 HIS 12 HB2 0.03 -0.02 0.01 -0.04 3.26 3.23 3menD1 HIS 12 HB3 0.07 0.17 0.12 -0.04 3.20 3.52 3menD1 HIS 12 HD2 0.14 0.05 -0.05 -0.04 6.97 7.07 3menD1 HIS 12 HE1 0.04 0.15 0.01 -0.04 7.75 7.92 3menD1 HIS 13 H 0.14 -0.01 0.00 -0.55 8.41 8.00 3menD1 HIS 13 HA -0.18 0.00 0.32 -0.75 4.63 4.02 3menD1 HIS 13 HB2 -0.02 0.00 0.13 -0.04 3.26 3.33 3menD1 HIS 13 HB3 -0.00 0.19 0.06 -0.04 3.20 3.41 3menD1 HIS 13 HD2 0.02 -0.02 0.03 -0.04 6.97 6.95 3menD1 HIS 13 HE1 0.08 -0.06 0.04 -0.04 7.75 7.77 3menD1 PRO 14 HA -0.16 0.11 0.65 -0.51 4.44 4.53 3menD1 PRO 14 HB2 -0.17 0.08 -0.10 -0.04 2.28 2.04 3menD1 PRO 14 HB3 -0.12 -0.03 0.01 -0.04 2.02 1.83 3menD1 PRO 14 HG2 0.04 0.15 0.00 -0.04 2.03 2.19 3menD1 PRO 14 HG3 -0.27 -0.06 0.01 -0.04 2.03 1.67 3menD1 PRO 14 HD2 -0.10 0.19 0.08 -0.04 3.68 3.81 3menD1 PRO 14 HD3 -1.13 0.10 -0.03 -0.04 3.65 2.55 3menD1 ARG 15 H -0.06 0.03 0.18 -0.55 8.46 8.06 3menD1 ARG 15 HA 0.10 0.22 0.74 -0.75 4.34 4.65 3menD1 THR 16 H -0.11 -0.00 0.02 -0.55 8.28 7.65 3menD1 THR 16 HA 0.07 0.23 0.67 -0.75 4.39 4.61 3menD1 THR 16 HB -0.09 -0.04 0.14 -0.04 4.32 4.28 3menD1 THR 16 HG23 0.02 0.02 -0.15 -0.04 1.22 1.07 3menD1 TYR 17 H 0.24 0.38 0.23 -0.55 8.29 8.60 3menD1 TYR 17 HA 0.10 0.24 0.87 -0.75 4.56 5.01 3menD1 TYR 17 HB2 0.05 0.10 -0.06 -0.04 3.06 3.11 3menD1 TYR 17 HB3 0.09 -0.03 -0.08 -0.04 2.98 2.92 3menD1 TYR 17 HD2 0.17 0.03 -0.29 -0.04 7.15 7.02 3menD1 TYR 17 HE2 0.12 0.17 -0.24 -0.04 6.85 6.86 3menD1 PHE 18 H 0.22 0.61 0.25 -0.55 8.34 8.87 3menD1 PHE 18 HA 0.06 0.26 1.01 -0.75 4.62 5.19 3menD1 PHE 18 HB2 0.04 0.01 -0.07 -0.04 3.15 3.09 3menD1 PHE 18 HB3 0.02 -0.02 0.14 -0.04 3.06 3.16 3menD1 PHE 18 HD2 0.01 -0.03 -0.27 -0.04 7.28 6.95 3menD1 PHE 18 HE2 0.02 0.05 -0.27 -0.04 7.38 7.14 3menD1 PHE 18 HZ 0.04 0.01 -0.13 -0.04 7.32 7.21 3menD1 SER 19 H -0.37 0.85 0.21 -0.55 8.46 8.61 3menD1 SER 19 HA -0.44 -0.01 0.56 -0.75 4.49 3.84 3menD1 SER 19 HB2 -0.13 0.02 -0.24 -0.04 3.95 3.56 3menD1 SER 19 HB3 -0.11 0.05 -0.11 -0.04 3.93 3.71 3menD1 ARG 20 H -0.29 0.12 0.09 -0.55 8.46 7.83 3menD1 ARG 20 HA -0.13 0.03 0.37 -0.75 4.34 3.85 3menD1 ARG 20 HB2 -0.09 0.08 -0.13 -0.04 1.90 1.72 3menD1 ARG 20 HB3 -0.05 0.06 0.16 -0.04 1.80 1.92 3menD1 ARG 20 HG2 -0.04 0.05 0.04 -0.04 1.67 1.68 3menD1 ARG 20 HG3 -0.09 -0.11 0.02 -0.04 1.67 1.45 3menD1 ARG 20 HD2 -0.01 0.06 0.00 -0.04 3.22 3.22 3menD1 ARG 20 HD3 -0.01 0.04 -0.01 -0.04 3.22 3.20 3menD1 GLY 21 H -0.30 0.03 -0.15 -0.55 8.43 7.47 3menD1 GLY 21 HA2 0.08 -0.02 0.29 -0.51 4.01 3.84 3menD1 GLY 21 HA3 0.00 0.14 0.29 -0.51 4.01 3.93 3menD1 ARG 22 H -0.18 0.47 -0.41 -0.55 8.46 7.79 3menD1 ARG 22 HA 0.18 0.10 0.88 -0.75 4.34 4.75 3menD1 MET 23 H 0.18 0.11 0.17 -0.55 8.47 8.38 3menD1 MET 23 HA 0.22 0.21 0.94 -0.75 4.52 5.14 3menD1 MET 23 HB2 0.10 -0.04 0.14 -0.04 2.15 2.32 3menD1 MET 23 HB3 0.12 0.07 0.06 -0.04 2.03 2.24 3menD1 MET 23 HG2 0.16 -0.05 0.07 -0.04 2.63 2.76 3menD1 MET 23 HG3 0.09 0.00 0.03 -0.04 2.56 2.64 3menD1 MET 23 HE3 0.02 0.00 -0.06 -0.04 2.10 2.02 3menD1 ARG 24 H 0.14 0.67 0.34 -0.55 8.46 9.05 3menD1 ARG 24 HA 0.04 0.17 0.93 -0.75 4.34 4.72 3menD1 ARG 24 HB2 0.04 -0.05 -0.07 -0.04 1.90 1.78 3menD1 ARG 24 HB3 -0.01 0.01 0.03 -0.04 1.80 1.80 3menD1 ARG 24 HG2 0.00 0.00 -0.08 -0.04 1.67 1.56 3menD1 ARG 24 HG3 0.00 0.06 -0.52 -0.04 1.67 1.17 3menD1 ARG 24 HD2 -0.04 -0.10 -0.11 -0.04 3.22 2.93 3menD1 ARG 24 HD3 -0.02 -0.03 -0.06 -0.04 3.22 3.06 3menD1 MET 25 H -0.00 0.10 0.13 -0.55 8.47 8.15 3menD1 MET 25 HA 0.01 0.16 0.65 -0.75 4.52 4.58 3menD1 PRO 26 HA -0.87 -0.06 0.35 -0.51 4.44 3.36 3menD1 PRO 26 HB2 -0.13 -0.04 -0.11 -0.04 2.28 1.96 3menD1 PRO 26 HB3 -0.15 0.11 -0.00 -0.04 2.02 1.94 3menD1 PRO 26 HG2 0.02 0.00 0.11 -0.04 2.03 2.13 3menD1 PRO 26 HG3 0.17 0.07 0.12 -0.04 2.03 2.35 3menD1 PRO 26 HD2 -0.03 0.04 0.20 -0.04 3.68 3.85 3menD1 PRO 26 HD3 0.04 0.24 0.34 -0.04 3.65 4.23 3menD1 GLN 27 H -0.79 -0.00 0.16 -0.55 8.47 7.29 3menD1 GLN 27 HA -0.17 0.23 0.91 -0.75 4.36 4.57 3menD1 GLN 27 HB2 -0.71 -0.04 0.10 -0.04 2.15 1.46 3menD1 GLN 27 HB3 -0.40 -0.09 0.05 -0.04 2.02 1.54 3menD1 GLN 27 HG2 -0.12 0.02 -0.03 -0.04 2.40 2.24 3menD1 GLN 27 HG3 -0.24 0.23 -0.22 -0.04 2.39 2.12 3menD1 GLN 27 HE21 -0.02 -0.00 -0.07 -0.04 6.97 6.84 3menD1 GLN 27 HE22 -0.04 0.05 -0.04 -0.04 7.69 7.63 3menD1 GLU 28 H -0.79 0.02 0.09 -0.55 8.60 7.37 3menD1 GLU 28 HA 0.10 0.08 0.52 -0.75 4.29 4.23 3menD1 GLU 28 HB2 -0.79 -0.08 0.14 -0.04 2.09 1.32 3menD1 GLU 28 HB3 -0.12 0.05 0.23 -0.04 1.99 2.11 3menD1 GLU 28 HG2 0.31 -0.03 0.03 -0.04 2.34 2.60 3menD1 GLU 28 HG3 0.27 0.06 0.09 -0.04 2.34 2.72 3menD1 VAL 29 H 0.04 0.29 0.26 -0.55 8.24 8.28 3menD1 VAL 29 HA 0.03 0.29 0.66 -0.75 4.13 4.36 3menD1 VAL 29 HB 0.02 -0.05 0.05 -0.04 2.12 2.10 3menD1 VAL 29 HG13 -0.04 -0.00 -0.36 -0.04 0.97 0.53 3menD1 VAL 29 HG23 0.02 0.04 0.05 -0.04 0.95 1.01 3menD1 PRO 30 HA 0.08 0.12 0.44 -0.51 4.44 4.58 3menD1 PRO 30 HB2 0.01 -0.07 0.06 -0.04 2.28 2.24 3menD1 PRO 30 HB3 0.03 0.18 0.21 -0.04 2.02 2.39 3menD1 PRO 30 HG2 0.00 -0.02 0.11 -0.04 2.03 2.08 3menD1 PRO 30 HG3 0.04 0.42 0.17 -0.04 2.03 2.61 3menD1 PRO 30 HD2 0.06 0.03 0.22 -0.04 3.68 3.94 3menD1 PRO 30 HD3 0.08 0.19 0.31 -0.04 3.65 4.18 3menD1 GLU 31 H 0.02 0.13 -0.31 -0.55 8.60 7.90 3menD1 GLU 31 HA -0.01 0.05 0.39 -0.75 4.29 3.98 3menD1 GLU 31 HB2 0.00 0.04 0.08 -0.04 2.09 2.18 3menD1 GLU 31 HB3 0.00 0.03 0.00 -0.04 1.99 1.98 3menD1 GLU 31 HG2 -0.01 0.02 -0.00 -0.04 2.34 2.30 3menD1 GLU 31 HG3 -0.02 -0.04 -0.05 -0.04 2.34 2.19 3menD1 ARG 32 H 0.03 0.58 -0.22 -0.55 8.46 8.29 3menD1 ARG 32 HA -0.01 -0.02 0.34 -0.75 4.34 3.89 3menD1 ARG 32 HB2 0.05 0.12 0.11 -0.04 1.90 2.13 3menD1 ARG 32 HB3 0.01 0.03 0.01 -0.04 1.80 1.82 3menD1 ARG 32 HG2 0.04 -0.05 0.09 -0.04 1.67 1.71 3menD1 ARG 32 HG3 0.06 -0.05 0.18 -0.04 1.67 1.82 3menD1 ARG 32 HD2 0.27 0.04 0.12 -0.04 3.22 3.61 3menD1 ARG 32 HD3 0.13 0.02 0.07 -0.04 3.22 3.40 3menD1 ALA 33 H 0.02 0.29 -0.17 -0.55 8.40 7.99 3menD1 ALA 33 HA -0.10 0.06 0.42 -0.75 4.34 3.96 3menD1 ALA 33 HB3 -0.06 0.07 0.03 -0.04 1.41 1.41 3menD1 ALA 34 H -0.06 0.28 -0.20 -0.55 8.40 7.88 3menD1 ALA 34 HA -0.13 0.04 0.39 -0.75 4.34 3.89 3menD1 ALA 34 HB3 -0.04 0.03 0.09 -0.04 1.41 1.45 3menD1 ARG 35 H -0.07 0.58 -0.03 -0.55 8.46 8.39 3menD1 ARG 35 HA -0.07 0.02 0.41 -0.75 4.34 3.94 3menD1 LEU 36 H -0.10 0.40 -0.35 -0.55 8.37 7.78 3menD1 LEU 36 HA -0.07 0.01 0.40 -0.75 4.35 3.93 3menD1 LEU 36 HB2 -0.07 0.11 0.13 -0.04 1.64 1.76 3menD1 LEU 36 HB3 0.07 -0.02 -0.01 -0.04 1.64 1.64 3menD1 LEU 36 HG -0.04 0.09 -0.00 -0.04 1.64 1.65 3menD1 LEU 36 HD13 0.13 -0.00 -0.06 -0.04 0.93 0.95 3menD1 LEU 36 HD23 -0.04 -0.03 -0.07 -0.04 0.89 0.71 3menD1 VAL 37 H -0.22 0.69 -0.01 -0.55 8.24 8.15 3menD1 VAL 37 HA -0.31 0.04 0.43 -0.75 4.13 3.54 3menD1 VAL 37 HB -0.30 0.08 0.16 -0.04 2.12 2.02 3menD1 VAL 37 HG13 -0.33 -0.01 -0.17 -0.04 0.97 0.43 3menD1 VAL 37 HG23 -0.66 0.00 -0.02 -0.04 0.95 0.23 3menD1 ALA 38 H -0.10 0.61 -0.11 -0.55 8.40 8.26 3menD1 ALA 38 HA 0.07 0.00 0.44 -0.75 4.34 4.10 3menD1 ALA 38 HB3 -0.03 0.03 0.08 -0.04 1.41 1.45 3menD1 ALA 39 H -0.10 0.36 -0.33 -0.55 8.40 7.78 3menD1 ALA 39 HA -0.10 -0.01 0.37 -0.75 4.34 3.84 3menD1 ALA 39 HB3 -0.09 0.02 0.10 -0.04 1.41 1.40 3menD1 ALA 40 H -0.17 0.39 -0.22 -0.55 8.40 7.85 3menD1 ALA 40 HA -0.41 0.04 0.39 -0.75 4.34 3.61 3menD1 ALA 40 HB3 -0.17 0.03 0.08 -0.04 1.41 1.30 3menD1 PHE 41 H -0.29 0.55 0.06 -0.55 8.34 8.11 3menD1 PHE 41 HA -0.04 0.08 0.45 -0.75 4.62 4.36 3menD1 PHE 41 HB2 -0.06 0.06 0.15 -0.04 3.15 3.26 3menD1 PHE 41 HB3 -0.05 -0.05 0.03 -0.04 3.06 2.96 3menD1 PHE 41 HD2 -0.03 0.01 0.00 -0.04 7.28 7.22 3menD1 PHE 41 HE2 -0.03 -0.05 0.03 -0.04 7.38 7.29 3menD1 PHE 41 HZ -0.02 -0.01 0.02 -0.04 7.32 7.28 3menD1 ALA 42 H -0.01 0.58 -0.31 -0.55 8.40 8.12 3menD1 ALA 42 HA -0.00 -0.01 0.35 -0.75 4.34 3.92 3menD1 ALA 42 HB3 -0.04 -0.03 0.09 -0.04 1.41 1.39 3menD1 MET 43 H -0.17 0.41 -0.76 -0.55 8.47 7.40 3menD1 MET 43 HA -0.12 0.12 0.80 -0.75 4.52 4.58 3menD1 MET 43 HB2 -0.93 0.12 0.11 -0.04 2.15 1.41 3menD1 MET 43 HB3 -0.59 -0.04 0.14 -0.04 2.03 1.49 3menD1 MET 43 HG2 -0.16 -0.01 0.02 -0.04 2.63 2.44 3menD1 MET 43 HG3 -0.24 0.04 -0.26 -0.04 2.56 2.06 3menD1 MET 43 HE3 -0.58 -0.02 -0.18 -0.04 2.10 1.28 3menD1 GLY 44 H 0.01 0.48 0.02 -0.55 8.43 8.39 3menD1 GLY 44 HA2 0.09 -0.01 0.32 -0.51 4.01 3.90 3menD1 GLY 44 HA3 0.09 0.04 0.49 -0.51 4.01 4.12 3menD1 PHE 45 H 0.10 0.39 -0.15 -0.55 8.34 8.13 3menD1 PHE 45 HA -0.04 0.13 0.64 -0.75 4.62 4.60 3menD1 PHE 45 HB2 -0.13 -0.14 -0.01 -0.04 3.15 2.83 3menD1 PHE 45 HB3 -0.12 0.10 -0.09 -0.04 3.06 2.91 3menD1 PHE 45 HD2 -0.17 -0.02 -0.24 -0.04 7.28 6.80 3menD1 PHE 45 HE2 -0.74 -0.01 -0.09 -0.04 7.38 6.50 3menD1 PHE 45 HZ -0.11 -0.02 -0.11 -0.04 7.32 7.04 3menD1 PRO 46 HA 0.10 0.00 0.58 -0.51 4.44 4.61 3menD1 PRO 46 HB2 -0.06 -0.05 0.08 -0.04 2.28 2.21 3menD1 PRO 46 HB3 0.01 0.00 0.05 -0.04 2.02 2.05 3menD1 PRO 46 HG2 -0.02 0.02 0.02 -0.04 2.03 2.00 3menD1 PRO 46 HG3 0.03 0.06 0.04 -0.04 2.03 2.12 3menD1 PRO 46 HD2 -0.07 0.14 0.01 -0.04 3.68 3.73 3menD1 PRO 46 HD3 0.05 0.31 0.26 -0.04 3.65 4.23 3menD1 VAL 47 H 0.10 0.14 0.21 -0.55 8.24 8.15 3menD1 VAL 47 HA -0.14 0.27 0.87 -0.75 4.13 4.38 3menD1 VAL 47 HB -0.12 -0.06 0.15 -0.04 2.12 2.05 3menD1 VAL 47 HG13 -0.14 -0.02 -0.14 -0.04 0.97 0.62 3menD1 VAL 47 HG23 -0.65 0.05 -0.03 -0.04 0.95 0.28 3menD1 ARG 48 H -0.18 0.80 0.45 -0.55 8.46 8.98 3menD1 ARG 48 HA -0.01 0.09 0.94 -0.75 4.34 4.61 3menD1 ARG 48 HB2 -0.41 0.03 -0.01 -0.04 1.90 1.48 3menD1 ARG 48 HB3 0.02 0.06 -0.02 -0.04 1.80 1.82 3menD1 ARG 48 HG2 -0.02 0.01 -0.12 -0.04 1.67 1.50 3menD1 ARG 48 HG3 -0.10 -0.04 -0.53 -0.04 1.67 0.96 3menD1 ARG 48 HD2 -0.12 0.01 -0.08 -0.04 3.22 2.99 3menD1 ARG 48 HD3 0.02 -0.01 -0.05 -0.04 3.22 3.13 3menD1 GLU 49 H 0.02 0.10 0.19 -0.55 8.60 8.36 3menD1 GLU 49 HA 0.03 0.30 0.77 -0.75 4.29 4.63 3menD1 GLU 49 HB2 -0.06 -0.05 0.13 -0.04 2.09 2.08 3menD1 GLU 49 HB3 -0.15 0.05 0.02 -0.04 1.99 1.87 3menD1 GLU 49 HG2 -0.32 0.05 0.25 -0.04 2.34 2.29 3menD1 GLU 49 HG3 -0.11 -0.01 0.11 -0.04 2.34 2.29 3menD1 PRO 50 HA 0.24 0.07 0.46 -0.51 4.44 4.69 3menD1 PRO 50 HB2 0.29 0.19 -0.19 -0.04 2.28 2.53 3menD1 PRO 50 HB3 0.14 0.00 -0.07 -0.04 2.02 2.05 3menD1 PRO 50 HG2 0.53 0.00 -0.03 -0.04 2.03 2.49 3menD1 PRO 50 HG3 0.27 0.01 -0.08 -0.04 2.03 2.19 3menD1 PRO 50 HD2 0.12 0.01 0.10 -0.04 3.68 3.88 3menD1 PRO 50 HD3 0.18 0.11 -0.05 -0.04 3.65 3.85 3menD1 ASP 51 H 0.14 0.12 0.10 -0.55 8.40 8.22 3menD1 ASP 51 HA 0.10 0.07 0.58 -0.75 4.63 4.62 3menD1 ASP 51 HB2 -0.46 0.00 -0.02 -0.04 2.71 2.19 3menD1 ASP 51 HB3 -0.31 0.04 -0.03 -0.04 2.70 2.35 3menD1 ASP 52 H 0.08 0.16 0.09 -0.55 8.40 8.18 3menD1 ASP 52 HA 0.07 0.10 0.73 -0.75 4.63 4.77 3menD1 ASP 52 HB2 0.38 0.06 0.09 -0.04 2.71 3.19 3menD1 ASP 52 HB3 0.09 0.03 0.17 -0.04 2.70 2.96 3menD1 PHE 53 H 0.23 0.23 0.05 -0.55 8.34 8.30 3menD1 PHE 53 HA -0.02 0.18 0.58 -0.75 4.62 4.60 3menD1 PHE 53 HB2 -0.12 0.01 -0.01 -0.04 3.15 2.99 3menD1 PHE 53 HB3 -0.06 0.02 0.08 -0.04 3.06 3.06 3menD1 PHE 53 HD2 -0.05 0.04 -0.06 -0.04 7.28 7.17 3menD1 PHE 53 HE2 -0.06 0.02 -0.08 -0.04 7.38 7.22 3menD1 PHE 53 HZ -0.09 0.01 -0.09 -0.04 7.32 7.11 3menD1 GLY 54 H 0.02 -0.04 -0.37 -0.55 8.43 7.49 3menD1 GLY 54 HA2 0.09 0.02 0.23 -0.51 4.01 3.85 3menD1 GLY 54 HA3 0.05 0.08 0.42 -0.51 4.01 4.05 3menD1 ILE 55 H 0.09 0.13 0.14 -0.55 8.25 8.06 3menD1 ILE 55 HA 0.09 0.15 0.53 -0.75 4.18 4.19 3menD1 ILE 55 HB 0.20 0.00 0.03 -0.04 1.89 2.08 3menD1 ILE 55 HG12 0.15 0.03 -0.05 -0.04 1.49 1.59 3menD1 ILE 55 HG13 0.14 -0.05 -0.01 -0.04 1.21 1.26 3menD1 ILE 55 HG23 0.07 0.02 -0.03 -0.04 0.93 0.95 3menD1 ILE 55 HD13 0.39 0.01 -0.03 -0.04 0.88 1.21 3menD1 ALA 56 H 0.05 0.08 0.00 -0.55 8.40 7.99 3menD1 ALA 56 HA 0.04 0.03 0.28 -0.75 4.34 3.94 3menD1 ALA 56 HB3 0.04 0.04 0.03 -0.04 1.41 1.48 3menD1 PRO 57 HA 0.02 0.15 0.39 -0.51 4.44 4.48 3menD1 PRO 57 HB2 -0.05 0.01 -0.18 -0.04 2.28 2.01 3menD1 PRO 57 HB3 -0.02 0.09 -0.01 -0.04 2.02 2.04 3menD1 PRO 57 HG2 0.03 0.08 -0.14 -0.04 2.03 1.96 3menD1 PRO 57 HG3 0.06 0.07 -0.03 -0.04 2.03 2.09 3menD1 PRO 57 HD2 0.02 0.09 -0.64 -0.04 3.68 3.11 3menD1 PRO 57 HD3 0.05 0.06 -0.03 -0.04 3.65 3.69 3menD1 ILE 58 H 0.00 0.25 -0.35 -0.55 8.25 7.61 3menD1 ILE 58 HA 0.06 0.07 0.56 -0.75 4.18 4.11 3menD1 ILE 58 HB 0.05 0.11 0.12 -0.04 1.89 2.14 3menD1 ILE 58 HG12 -0.12 -0.04 -0.06 -0.04 1.49 1.23 3menD1 ILE 58 HG13 -0.13 0.06 -0.04 -0.04 1.21 1.05 3menD1 ILE 58 HG23 0.09 -0.03 -0.08 -0.04 0.93 0.88 3menD1 ILE 58 HD13 -0.38 -0.01 -0.03 -0.04 0.88 0.42 3menD1 ALA 59 H 0.07 0.57 -0.05 -0.55 8.40 8.44 3menD1 ALA 59 HA 0.12 0.15 0.46 -0.75 4.34 4.31 3menD1 ALA 59 HB3 0.07 -0.03 0.03 -0.04 1.41 1.43 3menD1 ALA 60 H 0.04 0.16 -0.62 -0.55 8.40 7.43 3menD1 ALA 60 HA 0.02 0.02 0.45 -0.75 4.34 4.09 3menD1 ALA 60 HB3 0.02 0.07 0.05 -0.04 1.41 1.52 3menD1 VAL 61 H 0.02 0.11 -0.51 -0.55 8.24 7.31 3menD1 VAL 61 HA -0.14 0.14 0.68 -0.75 4.13 4.06 3menD1 VAL 61 HB -0.05 0.06 -0.04 -0.04 2.12 2.04 3menD1 VAL 61 HG13 -0.43 -0.04 -0.18 -0.04 0.97 0.29 3menD1 VAL 61 HG23 -0.12 0.01 -0.26 -0.04 0.95 0.54 3menD1 HIS 62 H 0.12 0.39 0.19 -0.55 8.41 8.57 3menD1 HIS 62 HA 0.06 0.20 0.91 -0.75 4.63 5.04 3menD1 HIS 62 HB2 0.14 -0.01 0.03 -0.04 3.26 3.38 3menD1 HIS 62 HB3 0.28 0.02 0.03 -0.04 3.20 3.50 3menD1 HIS 62 HD2 0.07 0.07 0.02 -0.04 6.97 7.08 3menD1 HIS 62 HE1 0.05 0.07 -0.31 -0.04 7.75 7.52 3menD1 ASP 63 H 0.20 0.48 0.23 -0.55 8.40 8.77 3menD1 ASP 63 HA 0.12 0.09 0.53 -0.75 4.63 4.62 3menD1 ASP 63 HB2 0.12 0.11 0.05 -0.04 2.71 2.95 3menD1 ASP 63 HB3 0.24 -0.05 0.14 -0.04 2.70 2.98 3menD1 THR 64 H 0.09 0.22 0.20 -0.55 8.28 8.24 3menD1 THR 64 HA 0.05 0.10 0.43 -0.75 4.39 4.21 3menD1 THR 64 HB -0.03 -0.02 0.07 -0.04 4.32 4.30 3menD1 THR 64 HG23 0.03 0.04 0.05 -0.04 1.22 1.30 3menD1 HIS 65 H 0.14 0.12 -0.11 -0.55 8.41 8.02 3menD1 HIS 65 HA 0.03 0.07 0.45 -0.75 4.63 4.43 3menD1 HIS 65 HB2 0.13 -0.02 0.05 -0.04 3.26 3.38 3menD1 HIS 65 HB3 0.15 0.06 -0.07 -0.04 3.20 3.29 3menD1 HIS 65 HD2 0.08 0.01 0.01 -0.04 6.97 7.03 3menD1 HIS 65 HE1 0.04 0.03 0.00 -0.04 7.75 7.78 3menD1 TYR 66 H 0.24 0.11 -0.36 -0.55 8.29 7.72 3menD1 TYR 66 HA -0.59 0.06 0.34 -0.75 4.56 3.61 3menD1 TYR 66 HB2 0.06 0.01 0.09 -0.04 3.06 3.18 3menD1 TYR 66 HB3 0.08 0.21 0.16 -0.04 2.98 3.39 3menD1 TYR 66 HD2 -0.08 0.04 -0.05 -0.04 7.15 7.03 3menD1 TYR 66 HE2 -0.00 0.08 -0.02 -0.04 6.85 6.86 3menD1 LEU 67 H 0.01 0.42 -0.14 -0.55 8.37 8.12 3menD1 LEU 67 HA -0.26 0.04 0.34 -0.75 4.35 3.71 3menD1 LEU 67 HB2 -0.01 0.03 0.08 -0.04 1.64 1.70 3menD1 LEU 67 HB3 0.04 -0.06 -0.03 -0.04 1.64 1.55 3menD1 LEU 67 HG 0.14 0.24 -0.16 -0.04 1.64 1.81 3menD1 LEU 67 HD13 0.15 -0.01 -0.19 -0.04 0.93 0.84 3menD1 LEU 67 HD23 0.08 -0.01 -0.12 -0.04 0.89 0.80 3menD1 ARG 68 H -0.11 0.63 -0.11 -0.55 8.46 8.32 3menD1 ARG 68 HA -0.30 0.00 0.43 -0.75 4.34 3.72 3menD1 PHE 69 H -0.02 0.60 -0.18 -0.55 8.34 8.18 3menD1 PHE 69 HA -0.10 -0.05 0.36 -0.75 4.62 4.08 3menD1 PHE 69 HB2 -0.15 -0.02 0.08 -0.04 3.15 3.02 3menD1 PHE 69 HB3 -0.38 0.19 0.19 -0.04 3.06 3.02 3menD1 PHE 69 HD2 0.02 0.03 -0.11 -0.04 7.28 7.19 3menD1 PHE 69 HE2 0.21 -0.02 -0.21 -0.04 7.38 7.32 3menD1 PHE 69 HZ 0.15 -0.01 -0.15 -0.04 7.32 7.27 3menD1 LEU 70 H -0.18 0.66 -0.16 -0.55 8.37 8.14 3menD1 LEU 70 HA -0.24 -0.03 0.31 -0.75 4.35 3.64 3menD1 LEU 70 HB2 -0.38 0.21 0.12 -0.04 1.64 1.55 3menD1 LEU 70 HB3 -0.09 0.05 0.08 -0.04 1.64 1.63 3menD1 LEU 70 HG 0.30 -0.11 -0.04 -0.04 1.64 1.75 3menD1 LEU 70 HD13 0.31 -0.01 0.00 -0.04 0.93 1.19 3menD1 LEU 70 HD23 0.09 -0.01 -0.10 -0.04 0.89 0.83 3menD1 GLU 71 H -0.72 0.54 -0.25 -0.55 8.60 7.62 3menD1 GLU 71 HA -1.18 -0.06 0.41 -0.75 4.29 2.70 3menD1 GLU 71 HB2 -1.96 0.01 0.10 -0.04 2.09 0.20 3menD1 GLU 71 HB3 -0.73 0.12 0.13 -0.04 1.99 1.47 3menD1 GLU 71 HG2 -0.49 -0.00 -0.08 -0.04 2.34 1.73 3menD1 GLU 71 HG3 -1.05 -0.07 0.09 -0.04 2.34 1.27 3menD1 THR 72 H -0.36 0.46 -0.21 -0.55 8.28 7.62 3menD1 THR 72 HA -0.17 0.16 0.92 -0.75 4.39 4.54 3menD1 THR 72 HB -0.11 -0.09 0.09 -0.04 4.32 4.18 3menD1 THR 72 HG23 -0.20 0.03 -0.08 -0.04 1.22 0.93 3menD1 VAL 73 H -0.37 0.52 0.05 -0.55 8.24 7.89 3menD1 VAL 73 HA -0.14 -0.01 0.25 -0.75 4.13 3.47 3menD1 VAL 73 HB -1.23 0.11 0.07 -0.04 2.12 1.02 3menD1 VAL 73 HG13 -0.39 0.05 0.00 -0.04 0.97 0.60 3menD1 VAL 73 HG23 -0.07 -0.02 -0.04 -0.04 0.95 0.78 3menD1 HIS 74 H -0.03 0.20 -0.15 -0.55 8.41 7.89 3menD1 HIS 74 HA -0.02 0.10 0.37 -0.75 4.63 4.33 3menD1 HIS 74 HB2 -0.05 0.08 -0.05 -0.04 3.26 3.19 3menD1 HIS 74 HB3 -0.03 0.01 0.02 -0.04 3.20 3.15 3menD1 HIS 74 HD2 -0.05 0.16 0.18 -0.04 6.97 7.22 3menD1 HIS 74 HE1 -0.01 -0.00 0.01 -0.04 7.75 7.71 3menD1 ARG 75 H 0.00 0.17 -0.26 -0.55 8.46 7.82 3menD1 ARG 75 HA -0.10 0.08 0.49 -0.75 4.34 4.06 3menD1 ARG 75 HB2 -0.02 0.00 0.09 -0.04 1.90 1.93 3menD1 ARG 75 HB3 0.02 -0.01 0.09 -0.04 1.80 1.86 3menD1 ARG 75 HG2 -0.04 0.01 0.10 -0.04 1.67 1.70 3menD1 ARG 75 HG3 -0.05 0.11 0.08 -0.04 1.67 1.77 3menD1 ARG 75 HD2 -0.03 -0.02 -0.05 -0.04 3.22 3.08 3menD1 ARG 75 HD3 -0.03 -0.01 0.01 -0.04 3.22 3.15 3menD1 GLU 76 H -0.03 0.52 -0.03 -0.55 8.60 8.51 3menD1 GLU 76 HA -0.04 0.03 0.49 -0.75 4.29 4.02 3menD1 GLU 76 HB2 0.04 0.06 0.12 -0.04 2.09 2.27 3menD1 GLU 76 HB3 0.03 -0.11 0.07 -0.04 1.99 1.94 3menD1 GLU 76 HG2 -0.03 0.16 0.05 -0.04 2.34 2.47 3menD1 GLU 76 HG3 0.01 -0.06 -0.02 -0.04 2.34 2.23 3menD1 TRP 77 H 0.15 0.54 -0.28 -0.55 7.97 7.83 3menD1 TRP 77 HA -0.05 -0.03 0.47 -0.75 4.62 4.25 3menD1 TRP 77 HB2 0.00 -0.01 0.07 -0.04 3.23 3.25 3menD1 TRP 77 HB3 -0.12 0.14 0.03 -0.04 3.23 3.24 3menD1 TRP 77 HD1 0.02 0.11 -0.42 -0.04 7.22 6.88 3menD1 TRP 77 HE1 0.18 0.24 -0.53 -0.04 10.20 10.05 3menD1 TRP 77 HE3 0.21 -0.03 -0.06 -0.04 7.59 7.66 3menD1 TRP 77 HZ2 0.10 0.15 0.06 -0.04 7.44 7.71 3menD1 TRP 77 HZ3 0.23 -0.05 -0.03 -0.04 7.13 7.25 3menD1 TRP 77 HH2 -0.03 0.06 0.09 -0.04 7.19 7.27 3menD1 LYS 78 H -0.08 0.31 -0.15 -0.55 8.42 7.94 3menD1 LYS 78 HA -0.06 0.11 0.52 -0.75 4.32 4.13 3menD1 ALA 79 H -0.13 0.23 -0.32 -0.55 8.40 7.64 3menD1 ALA 79 HA -0.14 0.02 0.50 -0.75 4.34 3.96 3menD1 ALA 79 HB3 -0.13 0.02 0.09 -0.04 1.41 1.34 3menD1 MET 80 H -0.43 0.18 -0.35 -0.55 8.47 7.32 3menD1 MET 80 HA -0.68 0.00 0.60 -0.75 4.52 3.69 3menD1 MET 80 HB2 -1.24 0.22 0.05 -0.04 2.15 1.14 3menD1 MET 80 HB3 -2.41 -0.08 0.14 -0.04 2.03 -0.36 3menD1 MET 80 HG2 -0.64 0.17 0.10 -0.04 2.63 2.22 3menD1 MET 80 HG3 -1.46 -0.10 0.04 -0.04 2.56 1.00 3menD1 MET 80 HE3 -0.32 0.05 -0.21 -0.04 2.10 1.57 3menD1 PRO 81 HA -0.21 0.11 0.31 -0.51 4.44 4.14 3menD1 PRO 81 HB2 -0.06 -0.12 0.08 -0.04 2.28 2.14 3menD1 PRO 81 HB3 -0.09 0.04 0.15 -0.04 2.02 2.08 3menD1 PRO 81 HG2 -0.13 0.04 0.09 -0.04 2.03 1.98 3menD1 PRO 81 HG3 -0.23 0.08 0.10 -0.04 2.03 1.95 3menD1 PRO 81 HD2 -1.79 0.07 0.17 -0.04 3.68 2.10 3menD1 PRO 81 HD3 -0.80 0.12 0.23 -0.04 3.65 3.17 3menD1 GLU 82 H -0.07 0.15 0.18 -0.55 8.60 8.31 3menD1 GLU 82 HA -0.00 0.21 0.52 -0.75 4.29 4.26 3menD1 ASP 83 H 0.03 -0.05 -0.55 -0.55 8.40 7.28 3menD1 ASP 83 HA 0.10 0.09 0.41 -0.75 4.63 4.48 3menD1 ASP 83 HB2 0.08 -0.05 0.05 -0.04 2.71 2.76 3menD1 ASP 83 HB3 0.26 0.03 -0.04 -0.04 2.70 2.90 3menD1 TRP 84 H 0.26 0.51 -0.30 -0.55 7.97 7.89 3menD1 TRP 84 HA 0.01 0.06 0.62 -0.75 4.62 4.55 3menD1 TRP 84 HB2 -0.51 0.27 -0.02 -0.04 3.23 2.93 3menD1 TRP 84 HB3 -0.60 -0.05 0.06 -0.04 3.23 2.60 3menD1 TRP 84 HD1 -0.14 -0.18 -0.26 -0.04 7.22 6.60 3menD1 TRP 84 HE1 -0.14 -0.03 -0.01 -0.04 10.20 9.98 3menD1 TRP 84 HE3 -2.28 0.06 -0.00 -0.04 7.59 5.32 3menD1 TRP 84 HZ2 -0.15 -0.01 0.01 -0.04 7.44 7.26 3menD1 TRP 84 HZ3 -0.46 -0.11 -0.03 -0.04 7.13 6.49 3menD1 TRP 84 HH2 -0.16 -0.09 0.02 -0.04 7.19 6.91 3menD1 GLY 85 H 0.22 0.26 -0.48 -0.55 8.43 7.89 3menD1 GLY 85 HA2 0.19 0.03 0.27 -0.51 4.01 3.99 3menD1 GLY 85 HA3 0.28 0.04 0.48 -0.51 4.01 4.30 3menD1 ASP 86 H 0.17 0.05 0.14 -0.55 8.40 8.21 3menD1 ASP 86 HA 0.24 0.26 0.55 -0.75 4.63 4.92 3menD1 ASP 86 HB2 0.11 0.01 0.06 -0.04 2.71 2.84 3menD1 ASP 86 HB3 0.08 -0.05 0.05 -0.04 2.70 2.74 3menD1 GLU 87 H 0.09 0.14 -0.08 -0.55 8.60 8.20 3menD1 GLU 87 HA -0.08 0.27 0.79 -0.75 4.29 4.52 3menD1 GLU 87 HB2 -0.07 -0.02 0.07 -0.04 2.09 2.02 3menD1 GLU 87 HB3 -0.16 0.06 -0.17 -0.04 1.99 1.68 3menD1 GLU 87 HG2 -0.08 -0.03 -0.24 -0.04 2.34 1.95 3menD1 GLU 87 HG3 -0.03 0.00 -0.28 -0.04 2.34 1.98 3menD1 ALA 88 H -0.47 0.41 0.19 -0.55 8.40 7.98 3menD1 ALA 88 HA -2.98 0.11 0.54 -0.75 4.34 1.24 3menD1 ALA 88 HB3 -0.44 -0.00 0.07 -0.04 1.41 0.99 3menD1 MET 89 H -1.03 0.34 0.26 -0.55 8.47 7.50 3menD1 MET 89 HA -0.11 0.09 0.37 -0.75 4.52 4.12 3menD1 MET 89 HB2 -0.04 0.02 -0.11 -0.04 2.15 1.98 3menD1 MET 89 HB3 -0.02 -0.01 0.04 -0.04 2.03 2.00 3menD1 MET 89 HG2 -0.12 -0.02 -0.09 -0.04 2.63 2.35 3menD1 MET 89 HG3 -0.21 0.18 -0.47 -0.04 2.56 2.02 3menD1 MET 89 HE3 0.00 0.02 -0.12 -0.04 2.10 1.97 3menD1 SER 90 H 0.07 0.17 0.04 -0.55 8.46 8.18 3menD1 SER 90 HA 0.16 0.09 0.73 -0.75 4.49 4.71 3menD1 SER 90 HB2 0.14 0.13 -0.17 -0.04 3.95 4.02 3menD1 SER 90 HB3 0.17 0.03 -0.02 -0.04 3.93 4.06 3menD1 ASN 91 H 0.06 0.10 0.11 -0.55 8.53 8.25 3menD1 ASN 91 HA 0.20 0.20 0.48 -0.75 4.76 4.89 3menD1 ASN 91 HB2 -0.16 -0.01 0.15 -0.04 2.88 2.83 3menD1 ASN 91 HB3 -0.05 0.06 -0.04 -0.04 2.79 2.72 3menD1 ASN 91 HD21 -0.20 -0.02 -0.10 -0.04 7.03 6.68 3menD1 ASN 91 HD22 -0.21 -0.00 -0.11 -0.04 7.74 7.38 3menD1 ILE 92 H -0.04 0.13 0.08 -0.55 8.25 7.87 3menD1 ILE 92 HA -0.48 0.16 0.72 -0.75 4.18 3.82 3menD1 ILE 92 HB -0.05 -0.00 0.16 -0.04 1.89 1.95 3menD1 ILE 92 HG12 -0.10 0.02 -0.02 -0.04 1.49 1.34 3menD1 ILE 92 HG13 -0.20 0.15 -0.10 -0.04 1.21 1.02 3menD1 ILE 92 HG23 -0.08 -0.00 -0.12 -0.04 0.93 0.68 3menD1 ILE 92 HD13 -0.08 -0.05 -0.09 -0.04 0.88 0.62 3menD1 PHE 93 H -0.35 0.17 -0.05 -0.55 8.34 7.56 3menD1 PHE 93 HA -0.01 0.26 0.38 -0.75 4.62 4.50 3menD1 PHE 93 HB2 -0.01 -0.00 0.14 -0.04 3.15 3.24 3menD1 PHE 93 HB3 -0.00 0.06 0.04 -0.04 3.06 3.12 3menD1 PHE 93 HD2 0.01 0.06 -0.32 -0.04 7.28 6.99 3menD1 PHE 93 HE2 0.02 0.07 -0.25 -0.04 7.38 7.17 3menD1 PHE 93 HZ -0.02 0.01 -0.09 -0.04 7.32 7.18 3menD1 VAL 94 H 0.05 0.43 -0.22 -0.55 8.24 7.94 3menD1 VAL 94 HA 0.02 0.12 0.84 -0.75 4.13 4.36 3menD1 VAL 94 HB -0.02 -0.04 -0.04 -0.04 2.12 1.99 3menD1 VAL 94 HG13 -0.02 0.02 -0.28 -0.04 0.97 0.65 3menD1 VAL 94 HG23 -0.02 -0.03 -0.27 -0.04 0.95 0.59 3menD1 ARG 95 H -0.02 0.14 0.09 -0.55 8.46 8.12 3menD1 ARG 95 HA -0.09 0.16 0.68 -0.75 4.34 4.34 3menD1 GLU 96 H -0.03 0.18 0.02 -0.55 8.60 8.23 3menD1 GLU 96 HA -0.04 -0.01 0.54 -0.75 4.29 4.03 3menD1 PRO 97 HA -0.03 0.08 0.37 -0.51 4.44 4.35 3menD1 PRO 97 HB2 -0.02 0.00 -0.10 -0.04 2.28 2.13 3menD1 PRO 97 HB3 -0.02 0.04 0.07 -0.04 2.02 2.07 3menD1 PRO 97 HG2 -0.01 0.01 0.05 -0.04 2.03 2.04 3menD1 PRO 97 HG3 -0.01 0.04 0.06 -0.04 2.03 2.07 3menD1 PRO 97 HD2 -0.01 0.13 0.51 -0.04 3.68 4.27 3menD1 PRO 97 HD3 -0.01 0.09 0.01 -0.04 3.65 3.69 3menD1 ASN 98 H -0.03 0.26 -0.01 -0.55 8.53 8.20 3menD1 ASN 98 HA -0.02 0.05 0.65 -0.75 4.76 4.69 3menD1 ASN 98 HB2 -0.04 0.10 -0.73 -0.04 2.88 2.17 3menD1 ASN 98 HB3 -0.06 0.17 -0.07 -0.04 2.79 2.80 3menD1 ASN 98 HD21 -0.03 0.25 0.09 -0.04 7.03 7.30 3menD1 ASN 98 HD22 -0.06 0.30 -0.03 -0.04 7.74 7.90 3menD1 ALA 99 H -0.01 0.18 0.09 -0.55 8.40 8.13 3menD1 ALA 99 HA -0.01 0.14 0.36 -0.75 4.34 4.07 3menD1 ALA 99 HB3 0.00 0.01 0.10 -0.04 1.41 1.48 3menD1 LEU 100 H -0.00 0.04 -0.66 -0.55 8.37 7.20 3menD1 LEU 100 HA 0.03 -0.02 0.03 -0.75 4.35 3.64 3menD1 LEU 100 HB2 0.01 0.11 -0.07 -0.04 1.64 1.66 3menD1 LEU 100 HB3 0.06 -0.05 0.14 -0.04 1.64 1.74 3menD1 LEU 100 HG -0.04 0.14 -0.14 -0.04 1.64 1.56 3menD1 LEU 100 HD13 -0.06 -0.00 -0.03 -0.04 0.93 0.79 3menD1 LEU 100 HD23 -0.05 -0.01 -0.11 -0.04 0.89 0.67 3menD1 ARG 101 H 0.03 0.02 -0.37 -0.55 8.46 7.58 3menD1 ARG 101 HA 0.05 0.16 0.88 -0.75 4.34 4.67 3menD1 ARG 101 HB2 0.02 -0.06 0.08 -0.04 1.90 1.90 3menD1 ARG 101 HB3 0.03 -0.00 0.01 -0.04 1.80 1.79 3menD1 ARG 101 HG2 0.02 0.00 -0.02 -0.04 1.67 1.64 3menD1 ARG 101 HG3 0.03 0.19 -0.23 -0.04 1.67 1.62 3menD1 ARG 101 HD2 0.01 0.04 -0.01 -0.04 3.22 3.22 3menD1 ARG 101 HD3 0.01 -0.06 -0.01 -0.04 3.22 3.12 3menD1 GLY 102 H 0.07 0.22 0.05 -0.55 8.43 8.22 3menD1 GLY 102 HA2 0.06 0.07 0.37 -0.51 4.01 4.00 3menD1 GLY 102 HA3 0.07 0.18 0.73 -0.51 4.01 4.49 3menD1 VAL 103 H 0.11 0.25 0.14 -0.55 8.24 8.18 3menD1 VAL 103 HA 0.25 0.09 0.25 -0.75 4.13 3.96 3menD1 VAL 103 HB 0.13 0.04 0.07 -0.04 2.12 2.31 3menD1 VAL 103 HG13 0.17 0.04 -0.10 -0.04 0.97 1.04 3menD1 VAL 103 HG23 0.38 0.01 -0.04 -0.04 0.95 1.26 3menD1 LEU 104 H 0.24 0.08 -0.24 -0.55 8.37 7.90 3menD1 LEU 104 HA 0.39 0.14 0.44 -0.75 4.35 4.56 3menD1 LEU 104 HB2 0.32 0.02 0.08 -0.04 1.64 2.02 3menD1 LEU 104 HB3 0.15 0.01 0.03 -0.04 1.64 1.78 3menD1 LEU 104 HG 0.02 -0.01 -0.08 -0.04 1.64 1.53 3menD1 LEU 104 HD13 -0.06 0.01 0.05 -0.04 0.93 0.89 3menD1 LEU 104 HD23 -0.15 0.02 -0.01 -0.04 0.89 0.71 3menD1 ALA 105 H 0.13 0.16 -0.28 -0.55 8.40 7.87 3menD1 ALA 105 HA 0.06 0.11 0.50 -0.75 4.34 4.25 3menD1 ALA 105 HB3 0.05 0.02 -0.08 -0.04 1.41 1.36 3menD1 GLN 106 H 0.19 0.32 -0.32 -0.55 8.47 8.11 3menD1 GLN 106 HA 0.09 0.07 0.36 -0.75 4.36 4.12 3menD1 GLN 106 HB2 0.49 0.06 0.06 -0.04 2.15 2.72 3menD1 GLN 106 HB3 0.52 -0.01 -0.02 -0.04 2.02 2.48 3menD1 GLN 106 HG2 0.19 0.26 -0.12 -0.04 2.40 2.69 3menD1 GLN 106 HG3 0.26 -0.08 -0.13 -0.04 2.39 2.41 3menD1 GLN 106 HE21 0.14 0.03 0.03 -0.04 6.97 7.12 3menD1 GLN 106 HE22 0.13 -0.15 -0.07 -0.04 7.69 7.56 3menD1 ALA 107 H 0.38 0.61 -0.09 -0.55 8.40 8.74 3menD1 ALA 107 HA 0.32 -0.01 0.42 -0.75 4.34 4.31 3menD1 ALA 107 HB3 0.34 0.02 -0.01 -0.04 1.41 1.72 3menD1 ALA 108 H 0.11 0.41 -0.22 -0.55 8.40 8.15 3menD1 ALA 108 HA 0.08 0.04 0.49 -0.75 4.34 4.20 3menD1 ALA 108 HB3 0.02 -0.02 0.18 -0.04 1.41 1.55 3menD1 ARG 109 H -0.12 0.24 -0.45 -0.55 8.46 7.58 3menD1 ARG 109 HA -0.18 0.04 0.50 -0.75 4.34 3.94 3menD1 ARG 109 HB2 -0.23 -0.00 0.12 -0.04 1.90 1.75 3menD1 ARG 109 HB3 -0.54 0.05 0.19 -0.04 1.80 1.46 3menD1 ARG 109 HG2 -0.82 -0.09 -0.03 -0.04 1.67 0.69 3menD1 ARG 109 HG3 -0.57 0.02 -0.12 -0.04 1.67 0.97 3menD1 ARG 109 HD2 -0.18 0.02 0.14 -0.04 3.22 3.15 3menD1 ARG 109 HD3 -0.19 -0.00 0.06 -0.04 3.22 3.05 3menD1 HIS 110 H -0.30 0.41 0.02 -0.55 8.41 7.99 3menD1 HIS 110 HA -0.20 0.31 0.72 -0.75 4.63 4.70 3menD1 HIS 110 HB2 -1.57 0.01 0.03 -0.04 3.26 1.69 3menD1 HIS 110 HB3 -0.30 -0.11 0.12 -0.04 3.20 2.87 3menD1 HIS 110 HD2 -0.53 -0.04 -0.00 -0.04 6.97 6.34 3menD1 HIS 110 HE1 0.04 -0.11 -0.11 -0.04 7.75 7.53 3menD1 LEU 111 H -0.01 0.59 -0.11 -0.55 8.37 8.30 3menD1 LEU 111 HA 0.09 0.05 0.95 -0.75 4.35 4.69 3menD1 LEU 111 HB2 0.11 0.07 0.13 -0.04 1.64 1.91 3menD1 LEU 111 HB3 0.10 -0.04 0.04 -0.04 1.64 1.70 3menD1 LEU 111 HG 0.35 -0.04 -0.19 -0.04 1.64 1.71 3menD1 LEU 111 HD13 0.15 -0.02 -0.23 -0.04 0.93 0.80 3menD1 LEU 111 HD23 0.38 0.07 -0.04 -0.04 0.89 1.26 3menD1 ALA 112 H -0.02 0.57 0.13 -0.55 8.40 8.53 3menD1 ALA 112 HA -0.04 0.18 0.23 -0.75 4.34 3.95 3menD1 ALA 112 HB3 -0.07 -0.01 0.03 -0.04 1.41 1.32 3menD1 ASP 113 H -0.02 0.18 -0.18 -0.55 8.40 7.83 3menD1 ASP 113 HA -0.13 0.20 0.33 -0.75 4.63 4.28 3menD1 ASP 113 HB2 -0.04 -0.11 0.22 -0.04 2.71 2.74 3menD1 ASP 113 HB3 -0.04 0.29 0.08 -0.04 2.70 2.99 3menD1 GLY 114 H -0.04 0.21 0.16 -0.55 8.43 8.21 3menD1 GLY 114 HA2 0.08 0.17 0.56 -0.51 4.01 4.31 3menD1 GLY 114 HA3 0.16 0.22 0.44 -0.51 4.01 4.32 3menD1 SER 115 H -0.05 -0.02 -0.38 -0.55 8.46 7.46 3menD1 SER 115 HA 0.27 0.26 0.81 -0.75 4.49 5.08 3menD1 SER 115 HB2 -0.37 -0.19 0.10 -0.04 3.95 3.45 3menD1 SER 115 HB3 -0.42 -0.01 0.15 -0.04 3.93 3.61 3menD1 CYS 116 H 0.01 0.24 -0.33 -0.55 8.50 7.87 3menD1 CYS 116 HA 0.12 0.22 0.79 -0.75 4.58 4.95 3menD1 CYS 116 HB2 -0.09 0.11 -0.01 -0.04 2.97 2.94 3menD1 CYS 116 HB3 -0.16 -0.17 -0.34 -0.04 2.97 2.26 3menD1 PRO 117 HA -0.06 0.30 0.48 -0.51 4.44 4.65 3menD1 PRO 117 HB2 -0.15 -0.15 -0.08 -0.04 2.28 1.86 3menD1 PRO 117 HB3 -0.24 0.19 0.10 -0.04 2.02 2.03 3menD1 PRO 117 HG2 -0.15 -0.06 -0.01 -0.04 2.03 1.77 3menD1 PRO 117 HG3 -1.10 0.13 -0.07 -0.04 2.03 0.95 3menD1 PRO 117 HD2 0.00 0.15 -0.41 -0.04 3.68 3.38 3menD1 PRO 117 HD3 -0.31 0.16 -0.11 -0.04 3.65 3.35 3menD1 VAL 118 H -0.08 0.61 0.23 -0.55 8.24 8.46 3menD1 VAL 118 HA 0.01 0.11 1.00 -0.75 4.13 4.50 3menD1 VAL 118 HB -0.08 -0.06 0.20 -0.04 2.12 2.14 3menD1 VAL 118 HG13 -0.05 -0.01 -0.02 -0.04 0.97 0.86 3menD1 VAL 118 HG23 0.20 0.05 -0.04 -0.04 0.95 1.11 3menD1 GLY 119 H -0.01 0.14 0.05 -0.55 8.43 8.06 3menD1 GLY 119 HA2 -0.06 0.34 0.81 -0.51 4.01 4.59 3menD1 GLY 119 HA3 -0.12 -0.03 0.34 -0.51 4.01 3.68 3menD1 GLU 120 H -0.46 0.19 0.16 -0.55 8.60 7.95 3menD1 GLU 120 HA -1.09 0.11 0.36 -0.75 4.29 2.92 3menD1 HIS 121 H -0.18 0.10 -0.12 -0.55 8.41 7.67 3menD1 HIS 121 HA 0.02 0.22 0.80 -0.75 4.63 4.92 3menD1 HIS 121 HB2 0.08 0.16 -0.28 -0.04 3.26 3.19 3menD1 HIS 121 HB3 0.05 -0.02 0.04 -0.04 3.20 3.22 3menD1 HIS 121 HD2 0.09 0.22 0.06 -0.04 6.97 7.30 3menD1 HIS 121 HE1 0.03 0.03 -0.04 -0.04 7.75 7.72 3menD1 THR 122 H 0.00 0.43 -0.45 -0.55 8.28 7.71 3menD1 THR 122 HA -0.01 0.08 0.33 -0.75 4.39 4.04 3menD1 THR 122 HB -0.07 0.13 0.12 -0.04 4.32 4.46 3menD1 THR 122 HG23 -0.80 0.04 -0.08 -0.04 1.22 0.34 3menD1 TRP 123 H 0.16 0.24 -0.03 -0.55 7.97 7.79 3menD1 TRP 123 HA -0.11 0.08 0.35 -0.75 4.62 4.18 3menD1 TRP 123 HB2 -0.10 0.24 0.04 -0.04 3.23 3.37 3menD1 TRP 123 HB3 -0.06 -0.01 0.13 -0.04 3.23 3.24 3menD1 TRP 123 HD1 -0.09 0.01 -0.06 -0.04 7.22 7.04 3menD1 TRP 123 HE1 -0.26 0.00 -0.06 -0.04 10.20 9.84 3menD1 TRP 123 HE3 -0.11 0.00 -0.12 -0.04 7.59 7.32 3menD1 TRP 123 HZ2 -0.12 -0.01 -0.06 -0.04 7.44 7.21 3menD1 TRP 123 HZ3 -0.13 0.02 -0.05 -0.04 7.13 6.93 3menD1 TRP 123 HH2 -0.01 -0.01 -0.06 -0.04 7.19 7.07 3menD1 ARG 124 H 0.11 0.11 -0.32 -0.55 8.46 7.81 3menD1 ARG 124 HA -0.31 0.04 0.23 -0.75 4.34 3.54 3menD1 ARG 124 HB2 0.14 0.02 0.08 -0.04 1.90 2.09 3menD1 ARG 124 HB3 0.10 0.09 0.05 -0.04 1.80 2.00 3menD1 ARG 124 HG2 0.16 -0.01 -0.13 -0.04 1.67 1.66 3menD1 ARG 124 HG3 0.14 -0.01 0.02 -0.04 1.67 1.77 3menD1 ARG 124 HD2 0.11 0.02 0.01 -0.04 3.22 3.32 3menD1 ARG 124 HD3 0.08 0.01 0.02 -0.04 3.22 3.28 3menD1 ALA 125 H 0.01 0.46 -0.15 -0.55 8.40 8.17 3menD1 ALA 125 HA 0.05 0.02 0.35 -0.75 4.34 4.01 3menD1 ALA 125 HB3 0.03 0.04 0.22 -0.04 1.41 1.66 3menD1 ALA 126 H -0.19 0.63 -0.10 -0.55 8.40 8.19 3menD1 ALA 126 HA -0.10 0.06 0.39 -0.75 4.34 3.93 3menD1 ALA 126 HB3 -0.15 -0.01 0.09 -0.04 1.41 1.30 3menD1 TYR 127 H -0.56 0.77 0.01 -0.55 8.29 7.96 3menD1 TYR 127 HA -0.66 -0.01 0.42 -0.75 4.56 3.56 3menD1 TYR 127 HB2 -1.66 0.04 0.05 -0.04 3.06 1.45 3menD1 TYR 127 HB3 -0.88 0.13 0.10 -0.04 2.98 2.28 3menD1 TYR 127 HD2 -1.36 0.03 -0.13 -0.04 7.15 5.65 3menD1 TYR 127 HE2 -0.79 -0.03 -0.13 -0.04 6.85 5.86 3menD1 TRP 128 H -0.09 0.49 -0.25 -0.55 7.97 7.58 3menD1 TRP 128 HA -0.26 -0.00 0.37 -0.75 4.62 3.97 3menD1 TRP 128 HB2 -0.27 0.14 0.10 -0.04 3.23 3.16 3menD1 TRP 128 HB3 -0.35 -0.08 0.04 -0.04 3.23 2.80 3menD1 TRP 128 HD1 -0.24 0.27 0.03 -0.04 7.22 7.24 3menD1 TRP 128 HE1 -0.18 -0.02 -0.01 -0.04 10.20 9.95 3menD1 TRP 128 HE3 -0.17 -0.04 0.02 -0.04 7.59 7.37 3menD1 TRP 128 HZ2 -0.01 -0.00 -0.02 -0.04 7.44 7.37 3menD1 TRP 128 HZ3 0.09 0.19 -0.25 -0.04 7.13 7.12 3menD1 TRP 128 HH2 0.08 -0.02 -0.04 -0.04 7.19 7.18 3menD1 SER 129 H -0.03 0.68 -0.07 -0.55 8.46 8.50 3menD1 SER 129 HA 0.02 0.01 0.63 -0.75 4.49 4.39 3menD1 SER 129 HB2 0.01 0.27 -0.00 -0.04 3.95 4.19 3menD1 SER 129 HB3 -0.03 0.09 0.14 -0.04 3.93 4.08 3menD1 ALA 130 H -0.18 0.68 -0.05 -0.55 8.40 8.30 3menD1 ALA 130 HA -0.11 -0.07 0.48 -0.75 4.34 3.89 3menD1 ALA 130 HB3 -0.25 0.04 0.06 -0.04 1.41 1.22 3menD1 GLN 131 H -0.27 0.33 -0.28 -0.55 8.47 7.71 3menD1 GLN 131 HA -0.20 -0.00 0.35 -0.75 4.36 3.75 3menD1 GLN 131 HB2 0.16 0.10 0.13 -0.04 2.15 2.50 3menD1 GLN 131 HB3 0.15 0.15 0.07 -0.04 2.02 2.35 3menD1 GLN 131 HG2 -0.93 0.27 0.02 -0.04 2.40 1.72 3menD1 GLN 131 HG3 -0.95 -0.06 -0.01 -0.04 2.39 1.33 3menD1 GLN 131 HE21 -0.46 0.36 -0.08 -0.04 6.97 6.75 3menD1 GLN 131 HE22 -1.77 0.02 -0.10 -0.04 7.69 5.80 3menD1 SER 132 H 0.02 0.51 -0.15 -0.55 8.46 8.29 3menD1 SER 132 HA 0.04 -0.00 0.41 -0.75 4.49 4.19 3menD1 SER 132 HB2 0.03 0.18 0.12 -0.04 3.95 4.24 3menD1 SER 132 HB3 0.08 0.00 -0.11 -0.04 3.93 3.86 3menD1 ALA 133 H -0.07 0.41 -0.20 -0.55 8.40 7.99 3menD1 ALA 133 HA -0.05 0.01 0.47 -0.75 4.34 4.01 3menD1 ALA 133 HB3 -0.06 0.02 0.03 -0.04 1.41 1.36 3menD1 LEU 134 H -0.25 0.47 -0.19 -0.55 8.37 7.85 3menD1 LEU 134 HA -0.37 0.04 0.37 -0.75 4.35 3.64 3menD1 LEU 134 HB2 -0.60 0.07 0.14 -0.04 1.64 1.22 3menD1 LEU 134 HB3 -1.39 -0.02 -0.04 -0.04 1.64 0.14 3menD1 LEU 134 HG -0.25 -0.01 -0.11 -0.04 1.64 1.23 3menD1 LEU 134 HD13 -0.21 -0.02 -0.20 -0.04 0.93 0.45 3menD1 LEU 134 HD23 -0.24 0.01 -0.11 -0.04 0.89 0.52 3menD1 ALA 135 H -0.37 0.67 -0.13 -0.55 8.40 8.03 3menD1 ALA 135 HA -0.13 -0.01 0.39 -0.75 4.34 3.83 3menD1 ALA 135 HB3 -0.64 0.03 0.09 -0.04 1.41 0.85 3menD1 ALA 136 H -0.25 0.48 -0.22 -0.55 8.40 7.87 3menD1 ALA 136 HA 0.08 0.02 0.26 -0.75 4.34 3.94 3menD1 ALA 136 HB3 0.06 0.03 -0.13 -0.04 1.41 1.33 3menD1 ALA 137 H -0.14 0.57 -0.17 -0.55 8.40 8.12 3menD1 ALA 137 HA -0.04 0.03 0.48 -0.75 4.34 4.06 3menD1 ALA 137 HB3 -0.12 0.02 0.06 -0.04 1.41 1.32 3menD1 ALA 138 H -0.15 0.54 -0.24 -0.55 8.40 8.01 3menD1 ALA 138 HA 0.04 0.02 0.31 -0.75 4.34 3.96 3menD1 ALA 138 HB3 0.14 0.00 0.06 -0.04 1.41 1.56 3menD1 ALA 139 H 0.01 0.53 -0.14 -0.55 8.40 8.25 3menD1 ALA 139 HA 0.09 0.01 0.37 -0.75 4.34 4.06 3menD1 ALA 139 HB3 0.17 0.01 0.04 -0.04 1.41 1.58 3menD1 VAL 140 H 0.05 0.47 -0.21 -0.55 8.24 8.00 3menD1 VAL 140 HA 0.07 0.26 0.48 -0.75 4.13 4.19 3menD1 VAL 140 HB 0.03 0.02 0.02 -0.04 2.12 2.14 3menD1 VAL 140 HG13 0.04 0.02 -0.25 -0.04 0.97 0.74 3menD1 VAL 140 HG23 0.06 0.02 -0.27 -0.04 0.95 0.72 3menD1 ARG 141 H 0.06 0.61 -0.11 -0.55 8.46 8.47 3menD1 ARG 141 HA 0.19 0.02 0.44 -0.75 4.34 4.25 3menD1 ARG 141 HB2 0.10 -0.01 0.08 -0.04 1.90 2.03 3menD1 ARG 141 HB3 0.07 0.16 0.15 -0.04 1.80 2.14 3menD1 ARG 141 HG2 0.06 0.00 -0.23 -0.04 1.67 1.46 3menD1 ARG 141 HG3 0.09 -0.02 0.01 -0.04 1.67 1.71 3menD1 ARG 141 HD2 0.05 -0.06 -0.05 -0.04 3.22 3.12 3menD1 ARG 141 HD3 0.07 -0.01 -0.04 -0.04 3.22 3.19 3menD1 ASP 142 H 0.07 0.35 -0.44 -0.55 8.40 7.83 3menD1 ASP 142 HA 0.05 0.08 0.44 -0.75 4.63 4.44 3menD1 ASP 142 HB2 0.06 0.03 0.10 -0.04 2.71 2.87 3menD1 ASP 142 HB3 0.05 -0.09 0.17 -0.04 2.70 2.79 3menD1 GLY 143 H 0.07 0.47 -0.43 -0.55 8.43 7.99 3menD1 GLY 143 HA2 0.05 0.01 0.22 -0.51 4.01 3.78 3menD1 GLY 143 HA3 0.04 0.07 0.77 -0.51 4.01 4.38 3menD1 ALA 144 H 0.06 0.43 0.05 -0.55 8.40 8.39 3menD1 ALA 144 HA 0.04 0.06 0.48 -0.75 4.34 4.17 3menD1 ALA 144 HB3 0.06 -0.02 -0.12 -0.04 1.41 1.29 3menD1 PRO 145 HA 0.06 0.12 0.51 -0.51 4.44 4.63 3menD1 PRO 145 HB2 0.06 0.02 0.05 -0.04 2.28 2.37 3menD1 PRO 145 HB3 0.04 0.03 0.12 -0.04 2.02 2.16 3menD1 PRO 145 HG2 0.05 0.04 0.14 -0.04 2.03 2.22 3menD1 PRO 145 HG3 0.03 0.01 0.13 -0.04 2.03 2.16 3menD1 PRO 145 HD2 0.04 0.05 0.31 -0.04 3.68 4.03 3menD1 PRO 145 HD3 0.04 0.20 0.30 -0.04 3.65 4.14 3menD1 ALA 146 H 0.08 0.22 -0.05 -0.55 8.40 8.10 3menD1 ALA 146 HA 0.11 0.24 0.69 -0.75 4.34 4.62 3menD1 ALA 146 HB3 0.23 0.01 -0.03 -0.04 1.41 1.59 3menD1 ALA 147 H 0.08 0.54 0.39 -0.55 8.40 8.86 3menD1 ALA 147 HA 0.04 0.20 0.67 -0.75 4.34 4.49 3menD1 ALA 147 HB3 0.15 0.01 -0.00 -0.04 1.41 1.52 3menD1 TYR 148 H 0.14 0.76 0.31 -0.55 8.29 8.95 3menD1 TYR 148 HA 0.08 0.19 0.98 -0.75 4.56 5.05 3menD1 TYR 148 HB2 -0.00 0.03 -0.05 -0.04 3.06 2.99 3menD1 TYR 148 HB3 -0.07 0.06 0.18 -0.04 2.98 3.11 3menD1 TYR 148 HD2 0.05 0.11 -0.07 -0.04 7.15 7.20 3menD1 TYR 148 HE2 0.08 -0.03 -0.13 -0.04 6.85 6.73 3menD1 ALA 149 H 0.13 0.82 0.35 -0.55 8.40 9.16 3menD1 ALA 149 HA 0.02 0.14 0.77 -0.75 4.34 4.52 3menD1 ALA 149 HB3 0.01 -0.03 0.03 -0.04 1.41 1.38 3menD1 LEU 150 H -0.21 0.54 0.17 -0.55 8.37 8.32 3menD1 LEU 150 HA -0.44 0.02 0.57 -0.75 4.35 3.75 3menD1 LEU 150 HB2 -0.46 0.02 0.04 -0.04 1.64 1.20 3menD1 LEU 150 HB3 -0.02 0.01 0.21 -0.04 1.64 1.79 3menD1 LEU 150 HG -0.22 -0.01 -0.05 -0.04 1.64 1.31 3menD1 LEU 150 HD13 -0.28 -0.03 -0.17 -0.04 0.93 0.42 3menD1 LEU 150 HD23 -0.05 0.01 -0.11 -0.04 0.89 0.69 3menD1 CYS 151 H -0.03 0.29 0.15 -0.55 8.50 8.36 3menD1 CYS 151 HA 0.06 0.06 0.59 -0.75 4.58 4.53 3menD1 CYS 151 HB2 0.02 0.19 0.17 -0.04 2.97 3.31 3menD1 CYS 151 HB3 0.03 0.04 0.01 -0.04 2.97 3.01 3menD1 ARG 152 H 0.09 0.19 0.08 -0.55 8.46 8.27 3menD1 ARG 152 HA 0.12 -0.09 0.25 -0.75 4.34 3.87 3menD1 ARG 152 HB2 0.13 0.17 -0.24 -0.04 1.90 1.92 3menD1 ARG 152 HB3 0.22 -0.02 -0.03 -0.04 1.80 1.93 3menD1 ARG 152 HG2 0.15 -0.05 -0.01 -0.04 1.67 1.72 3menD1 ARG 152 HG3 0.12 -0.12 -0.07 -0.04 1.67 1.56 3menD1 ARG 152 HD2 0.18 -0.06 -0.13 -0.04 3.22 3.17 3menD1 ARG 152 HD3 0.18 0.12 -0.46 -0.04 3.22 3.02 3menD1 PRO 153 HA 0.18 0.08 0.34 -0.51 4.44 4.53 3menD1 PRO 153 HB2 0.25 0.24 0.13 -0.04 2.28 2.87 3menD1 PRO 153 HB3 0.13 0.02 0.15 -0.04 2.02 2.28 3menD1 PRO 153 HG2 0.07 -0.04 0.10 -0.04 2.03 2.12 3menD1 PRO 153 HG3 -0.16 -0.02 0.10 -0.04 2.03 1.91 3menD1 PRO 153 HD2 0.00 0.13 0.15 -0.04 3.68 3.92 3menD1 PRO 153 HD3 0.00 0.11 0.28 -0.04 3.65 4.00 3menD1 PRO 154 HA 0.08 0.24 0.41 -0.51 4.44 4.66 3menD1 PRO 154 HB2 0.13 -0.22 0.00 -0.04 2.28 2.16 3menD1 PRO 154 HB3 0.10 0.12 -0.03 -0.04 2.02 2.17 3menD1 PRO 154 HG2 0.32 0.07 -0.18 -0.04 2.03 2.20 3menD1 PRO 154 HG3 0.34 -0.02 -0.06 -0.04 2.03 2.26 3menD1 PRO 154 HD2 0.29 0.36 0.20 -0.04 3.68 4.50 3menD1 PRO 154 HD3 0.23 0.11 0.15 -0.04 3.65 4.10 3menD1 GLY 155 H 0.05 -0.00 0.21 -0.55 8.43 8.15 3menD1 GLY 155 HA2 0.10 0.33 0.93 -0.51 4.01 4.86 3menD1 GLY 155 HA3 0.07 -0.12 0.35 -0.51 4.01 3.79 3menD1 HIS 156 H 0.15 0.07 0.11 -0.55 8.41 8.19 3menD1 HIS 156 HA -0.09 0.13 0.04 -0.75 4.63 3.96 3menD1 HIS 156 HB2 -0.14 0.03 0.11 -0.04 3.26 3.22 3menD1 HIS 156 HB3 -0.08 0.01 0.08 -0.04 3.20 3.16 3menD1 HIS 156 HD2 -0.41 -0.08 -0.03 -0.04 6.97 6.41 3menD1 HIS 156 HE1 0.09 0.26 -0.14 -0.04 7.75 7.91 3menD1 HIS 157 H -0.08 0.12 -0.37 -0.55 8.41 7.54 3menD1 HIS 157 HA -0.18 -0.05 0.68 -0.75 4.63 4.32 3menD1 HIS 157 HB2 -0.05 0.31 -0.21 -0.04 3.26 3.26 3menD1 HIS 157 HB3 -0.03 -0.04 -0.10 -0.04 3.20 2.99 3menD1 HIS 157 HD2 -0.06 0.38 0.01 -0.04 6.97 7.25 3menD1 HIS 157 HE1 -0.14 0.12 -0.31 -0.04 7.75 7.38 3menD1 ALA 158 H 0.05 0.34 -0.33 -0.55 8.40 7.91 3menD1 ALA 158 HA 0.03 0.12 0.43 -0.75 4.34 4.16 3menD1 ALA 158 HB3 0.15 0.00 -0.39 -0.04 1.41 1.14 3menD1 ARG 159 H -0.06 0.57 0.23 -0.55 8.46 8.65 3menD1 ARG 159 HA -0.09 0.13 0.63 -0.75 4.34 4.25 3menD1 ARG 159 HB2 -0.12 0.05 0.09 -0.04 1.90 1.88 3menD1 ARG 159 HB3 -0.11 -0.11 0.12 -0.04 1.80 1.66 3menD1 ARG 159 HG2 -0.10 0.01 -0.12 -0.04 1.67 1.42 3menD1 ARG 159 HG3 -0.08 0.11 -0.14 -0.04 1.67 1.52 3menD1 ARG 159 HD2 -0.10 0.04 -0.06 -0.04 3.22 3.06 3menD1 ARG 159 HD3 -0.10 -0.01 -0.04 -0.04 3.22 3.03 3menD1 VAL 160 H -0.12 0.16 0.12 -0.55 8.24 7.86 3menD1 VAL 160 HA -0.17 0.18 0.43 -0.75 4.13 3.81 3menD1 VAL 160 HB -0.07 -0.07 0.13 -0.04 2.12 2.07 3menD1 VAL 160 HG13 -0.02 0.04 0.02 -0.04 0.97 0.98 3menD1 VAL 160 HG23 -0.15 0.05 0.08 -0.04 0.95 0.89 3menD1 ASP 161 H -0.12 0.03 -0.37 -0.55 8.40 7.39 3menD1 ASP 161 HA -0.01 0.08 0.68 -0.75 4.63 4.63 3menD1 ASP 161 HB2 -0.00 -0.05 -0.10 -0.04 2.71 2.52 3menD1 ASP 161 HB3 -0.06 0.07 -0.03 -0.04 2.70 2.63 3menD1 ALA 162 H -0.49 0.32 -0.17 -0.55 8.40 7.51 3menD1 ALA 162 HA -0.42 0.23 0.75 -0.75 4.34 4.15 3menD1 ALA 162 HB3 -0.14 0.03 -0.12 -0.04 1.41 1.14 3menD1 ALA 163 H 0.06 0.58 0.35 -0.55 8.40 8.84 3menD1 ALA 163 HA 0.02 0.13 0.74 -0.75 4.34 4.48 3menD1 ALA 163 HB3 0.12 0.01 0.17 -0.04 1.41 1.68 3menD1 GLY 164 H -0.12 0.55 0.10 -0.55 8.43 8.42 3menD1 GLY 164 HA2 -0.08 -0.11 0.13 -0.51 4.01 3.45 3menD1 GLY 164 HA3 -0.03 0.16 0.34 -0.51 4.01 3.97 3menD1 GLY 165 H -0.23 0.04 -0.05 -0.55 8.43 7.64 3menD1 GLY 165 HA2 -0.93 0.02 0.29 -0.51 4.01 2.88 3menD1 GLY 165 HA3 -0.76 0.04 0.21 -0.51 4.01 2.99 3menD1 PHE 166 H -0.03 0.48 -0.12 -0.55 8.34 8.12 3menD1 PHE 166 HA 0.14 0.16 0.34 -0.75 4.62 4.50 3menD1 PHE 166 HB2 0.14 0.08 0.17 -0.04 3.15 3.49 3menD1 PHE 166 HB3 0.21 -0.01 0.20 -0.04 3.06 3.42 3menD1 PHE 166 HD2 0.16 0.16 0.03 -0.04 7.28 7.59 3menD1 PHE 166 HE2 -0.33 0.00 -0.03 -0.04 7.38 6.99 3menD1 PHE 166 HZ -0.36 0.05 -0.04 -0.04 7.32 6.93 3menD1 CYS 167 H -0.10 0.40 -0.58 -0.55 8.50 7.67 3menD1 CYS 167 HA 0.10 0.39 0.72 -0.75 4.58 5.03 3menD1 CYS 167 HB2 0.06 0.06 -0.22 -0.04 2.97 2.83 3menD1 CYS 167 HB3 0.09 0.02 -0.18 -0.04 2.97 2.85 3menD1 TYR 168 H 0.19 0.18 0.19 -0.55 8.29 8.30 3menD1 TYR 168 HA 0.19 0.13 0.93 -0.75 4.56 5.06 3menD1 TYR 168 HB2 0.01 0.00 0.06 -0.04 3.06 3.10 3menD1 TYR 168 HB3 0.11 -0.00 -0.00 -0.04 2.98 3.04 3menD1 TYR 168 HD2 0.07 0.03 -0.08 -0.04 7.15 7.12 3menD1 TYR 168 HE2 0.09 0.15 -0.26 -0.04 6.85 6.79 3menD1 LEU 169 H 0.14 0.15 0.20 -0.55 8.37 8.31 3menD1 LEU 169 HA -0.13 0.25 0.76 -0.75 4.35 4.47 3menD1 LEU 169 HB2 -0.02 0.01 0.02 -0.04 1.64 1.60 3menD1 LEU 169 HB3 -0.02 0.03 -0.08 -0.04 1.64 1.53 3menD1 LEU 169 HG -0.02 -0.10 -0.32 -0.04 1.64 1.16 3menD1 LEU 169 HD13 -0.26 0.03 -0.24 -0.04 0.93 0.41 3menD1 LEU 169 HD23 -0.11 0.06 -0.10 -0.04 0.89 0.70 3menD1 ASN 170 H 0.85 0.27 -0.03 -0.55 8.53 9.07 3menD1 ASN 170 HA 0.12 0.18 0.50 -0.75 4.76 4.80 3menD1 ASN 170 HB2 0.14 0.26 -0.04 -0.04 2.88 3.20 3menD1 ASN 170 HB3 0.02 -0.01 0.06 -0.04 2.79 2.83 3menD1 ASN 170 HD21 -0.06 -0.16 -0.19 -0.04 7.03 6.58 3menD1 ASN 170 HD22 -0.04 0.60 -0.18 -0.04 7.74 8.07 3menD1 ASN 171 H 0.06 0.43 0.16 -0.55 8.53 8.63 3menD1 ASN 171 HA 0.00 0.08 0.28 -0.75 4.76 4.36 3menD1 ASN 171 HB2 0.02 -0.13 0.08 -0.04 2.88 2.81 3menD1 ASN 171 HB3 -0.01 0.05 -0.01 -0.04 2.79 2.78 3menD1 ASN 171 HD21 0.04 0.31 -0.05 -0.04 7.03 7.30 3menD1 ASN 171 HD22 0.04 -0.14 -0.03 -0.04 7.74 7.57 3menD1 ALA 172 H 0.03 0.01 -0.23 -0.55 8.40 7.67 3menD1 ALA 172 HA 0.02 0.13 0.30 -0.75 4.34 4.03 3menD1 ALA 172 HB3 0.04 0.01 -0.04 -0.04 1.41 1.38 3menD1 ALA 173 H 0.07 0.02 -0.27 -0.55 8.40 7.67 3menD1 ALA 173 HA 0.31 0.10 0.45 -0.75 4.34 4.45 3menD1 ALA 173 HB3 0.00 0.02 -0.00 -0.04 1.41 1.39 3menD1 ILE 174 H 0.04 0.47 -0.25 -0.55 8.25 7.96 3menD1 ILE 174 HA 0.02 0.10 0.32 -0.75 4.18 3.87 3menD1 ILE 174 HB -0.01 0.05 0.05 -0.04 1.89 1.94 3menD1 ILE 174 HG12 0.06 0.10 0.01 -0.04 1.49 1.63 3menD1 ILE 174 HG13 0.06 0.03 -0.07 -0.04 1.21 1.20 3menD1 ILE 174 HG23 -0.07 0.02 -0.27 -0.04 0.93 0.58 3menD1 ILE 174 HD13 0.09 -0.06 -0.24 -0.04 0.88 0.63 3menD1 ALA 175 H -0.01 0.50 -0.12 -0.55 8.40 8.22 3menD1 ALA 175 HA -0.06 0.01 0.38 -0.75 4.34 3.92 3menD1 ALA 175 HB3 -0.03 0.00 -0.00 -0.04 1.41 1.33 3menD1 ALA 176 H 0.03 0.58 -0.14 -0.55 8.40 8.33 3menD1 ALA 176 HA -0.04 0.03 0.29 -0.75 4.34 3.86 3menD1 ALA 176 HB3 -0.09 0.01 0.00 -0.04 1.41 1.29 3menD1 GLN 177 H 0.14 0.56 -0.21 -0.55 8.47 8.40 3menD1 GLN 177 HA 0.11 0.03 0.32 -0.75 4.36 4.07 3menD1 GLN 177 HB2 0.22 -0.02 0.03 -0.04 2.15 2.34 3menD1 GLN 177 HB3 0.08 0.07 0.07 -0.04 2.02 2.21 3menD1 GLN 177 HG2 0.05 0.03 -0.12 -0.04 2.40 2.32 3menD1 GLN 177 HG3 0.05 -0.03 -0.18 -0.04 2.39 2.20 3menD1 GLN 177 HE21 0.07 -0.01 -0.02 -0.04 6.97 6.96 3menD1 GLN 177 HE22 0.05 -0.03 -0.04 -0.04 7.69 7.63 3menD1 ALA 178 H 0.01 0.51 -0.17 -0.55 8.40 8.20 3menD1 ALA 178 HA 0.02 -0.01 0.42 -0.75 4.34 4.02 3menD1 ALA 178 HB3 -0.05 -0.02 0.04 -0.04 1.41 1.33 3menD1 LEU 179 H -0.00 0.60 -0.20 -0.55 8.37 8.22 3menD1 LEU 179 HA 0.07 0.00 0.42 -0.75 4.35 4.09 3menD1 LEU 179 HB2 -0.04 0.17 0.07 -0.04 1.64 1.79 3menD1 LEU 179 HB3 -0.14 -0.03 -0.08 -0.04 1.64 1.35 3menD1 LEU 179 HG -0.05 -0.01 -0.02 -0.04 1.64 1.52 3menD1 LEU 179 HD13 -0.09 -0.03 -0.20 -0.04 0.93 0.56 3menD1 LEU 179 HD23 -0.14 -0.00 -0.05 -0.04 0.89 0.66 3menD1 ARG 180 H 0.05 0.39 -0.33 -0.55 8.46 8.01 3menD1 ARG 180 HA 0.09 0.21 0.35 -0.75 4.34 4.24 3menD1 ARG 180 HB2 0.06 0.14 0.07 -0.04 1.90 2.12 3menD1 ARG 180 HB3 0.05 -0.06 0.00 -0.04 1.80 1.75 3menD1 ARG 180 HG2 0.02 0.05 -0.04 -0.04 1.67 1.65 3menD1 ARG 180 HG3 0.04 -0.12 -0.06 -0.04 1.67 1.49 3menD1 ARG 180 HD2 0.06 0.32 -0.04 -0.04 3.22 3.53 3menD1 ARG 180 HD3 0.04 0.01 -0.05 -0.04 3.22 3.17 3menD1 ALA 181 H 0.06 0.35 -0.50 -0.55 8.40 7.77 3menD1 ALA 181 HA 0.04 -0.01 0.42 -0.75 4.34 4.03 3menD1 ALA 181 HB3 0.04 -0.01 0.07 -0.04 1.41 1.47 3menD1 ARG 182 H 0.11 0.36 -0.18 -0.55 8.46 8.19 3menD1 ARG 182 HA -0.04 0.22 1.03 -0.75 4.34 4.79 3menD1 ARG 182 HB2 -0.15 0.07 0.04 -0.04 1.90 1.81 3menD1 ARG 182 HB3 -0.13 -0.03 0.15 -0.04 1.80 1.74 3menD1 ARG 182 HG2 0.03 -0.09 -0.21 -0.04 1.67 1.36 3menD1 ARG 182 HG3 0.01 0.01 -0.04 -0.04 1.67 1.60 3menD1 ARG 182 HD2 -0.01 -0.03 -0.04 -0.04 3.22 3.09 3menD1 ARG 182 HD3 -0.01 0.17 -0.19 -0.04 3.22 3.15 3menD1 HIS 183 H 0.14 0.30 -0.09 -0.55 8.41 8.21 3menD1 HIS 183 HA 0.00 0.11 0.90 -0.75 4.63 4.89 3menD1 HIS 183 HB2 0.02 0.02 -0.13 -0.04 3.26 3.12 3menD1 HIS 183 HB3 0.02 -0.07 -0.13 -0.04 3.20 2.98 3menD1 HIS 183 HD2 0.02 0.10 -0.15 -0.04 6.97 6.89 3menD1 HIS 183 HE1 0.02 -0.04 -0.07 -0.04 7.75 7.62 3menD1 ALA 184 H 0.03 0.16 0.12 -0.55 8.40 8.16 3menD1 ALA 184 HA 0.02 0.05 0.32 -0.75 4.34 3.97 3menD1 ALA 184 HB3 -0.02 -0.00 0.13 -0.04 1.41 1.48 3menD1 ARG 185 H 0.06 0.05 -0.25 -0.55 8.46 7.76 3menD1 ARG 185 HA 0.09 0.34 1.00 -0.75 4.34 5.01 3menD1 ARG 185 HB2 -0.14 -0.04 0.07 -0.04 1.90 1.74 3menD1 ARG 185 HB3 -0.33 0.05 -0.11 -0.04 1.80 1.37 3menD1 ARG 185 HG2 -0.10 0.09 -0.02 -0.04 1.67 1.60 3menD1 ARG 185 HG3 -0.09 -0.17 -0.56 -0.04 1.67 0.81 3menD1 ARG 185 HD2 -0.18 -0.10 -0.04 -0.04 3.22 2.86 3menD1 ARG 185 HD3 -0.29 0.06 -0.04 -0.04 3.22 2.91 3menD1 VAL 186 H 0.15 0.61 0.34 -0.55 8.24 8.79 3menD1 VAL 186 HA 0.07 0.21 1.01 -0.75 4.13 4.66 3menD1 VAL 186 HB -0.04 -0.01 0.06 -0.04 2.12 2.09 3menD1 VAL 186 HG13 -0.07 -0.03 -0.23 -0.04 0.97 0.60 3menD1 VAL 186 HG23 -0.01 0.03 -0.25 -0.04 0.95 0.68 3menD1 ALA 187 H 0.07 0.57 0.39 -0.55 8.40 8.88 3menD1 ALA 187 HA -0.13 0.20 1.00 -0.75 4.34 4.65 3menD1 ALA 187 HB3 0.04 0.01 0.03 -0.04 1.41 1.44 3menD1 VAL 188 H -0.05 0.92 0.32 -0.55 8.24 8.88 3menD1 VAL 188 HA 0.02 0.27 1.05 -0.75 4.13 4.71 3menD1 VAL 188 HB 0.20 0.02 0.20 -0.04 2.12 2.50 3menD1 VAL 188 HG13 0.16 -0.05 -0.18 -0.04 0.97 0.86 3menD1 VAL 188 HG23 -0.08 0.01 -0.14 -0.04 0.95 0.69 3menD1 LEU 189 H 0.03 0.61 0.29 -0.55 8.37 8.76 3menD1 LEU 189 HA -0.05 0.33 1.06 -0.75 4.35 4.93 3menD1 LEU 189 HB2 -0.01 0.07 -0.05 -0.04 1.64 1.60 3menD1 LEU 189 HB3 0.02 -0.01 0.11 -0.04 1.64 1.72 3menD1 LEU 189 HG -0.00 -0.12 -0.42 -0.04 1.64 1.06 3menD1 LEU 189 HD13 -0.06 0.04 -0.11 -0.04 0.93 0.76 3menD1 LEU 189 HD23 0.02 0.00 -0.12 -0.04 0.89 0.76 3menD1 ASP 190 H -0.04 0.75 0.37 -0.55 8.40 8.93 3menD1 ASP 190 HA 0.05 0.15 1.04 -0.75 4.63 5.12 3menD1 ASP 190 HB2 0.28 -0.01 -0.03 -0.04 2.71 2.91 3menD1 ASP 190 HB3 0.15 0.06 0.25 -0.04 2.70 3.11 3menD1 THR 191 H 0.01 0.46 0.32 -0.55 8.28 8.53 3menD1 THR 191 HA 0.09 0.24 0.82 -0.75 4.39 4.79 3menD1 THR 191 HB 0.21 -0.04 0.11 -0.04 4.32 4.56 3menD1 THR 191 HG23 0.02 0.02 -0.14 -0.04 1.22 1.08 3menD1 ASP 192 H 0.05 0.09 0.03 -0.55 8.40 8.02 3menD1 ASP 192 HA 0.06 -0.14 0.53 -0.75 4.63 4.33 3menD1 ASP 192 HB2 -0.12 -0.03 0.04 -0.04 2.71 2.56 3menD1 ASP 192 HB3 0.17 0.22 0.01 -0.04 2.70 3.06 3menD1 MET 193 H 0.18 -0.13 -0.01 -0.55 8.47 7.96 3menD1 MET 193 HA 0.13 0.15 0.31 -0.75 4.52 4.35 3menD1 MET 193 HB2 0.11 -0.07 -0.36 -0.04 2.15 1.79 3menD1 MET 193 HB3 0.06 -0.09 -0.07 -0.04 2.03 1.90 3menD1 MET 193 HG2 0.08 0.21 -0.08 -0.04 2.63 2.80 3menD1 MET 193 HG3 0.08 0.02 -0.05 -0.04 2.56 2.57 3menD1 MET 193 HE3 0.02 0.02 -0.02 -0.04 2.10 2.09 3menD1 HIS 194 H 0.44 -0.13 -0.35 -0.55 8.41 7.83 3menD1 HIS 194 HA 0.30 0.28 0.84 -0.75 4.63 5.30 3menD1 HIS 194 HB2 0.40 -0.15 -0.14 -0.04 3.26 3.33 3menD1 HIS 194 HB3 0.19 0.15 -0.09 -0.04 3.20 3.41 3menD1 HIS 194 HD2 0.32 -0.20 -0.05 -0.04 6.97 7.00 3menD1 HIS 194 HE1 -0.15 0.03 0.00 -0.04 7.75 7.59 3menD1 HIS 195 H 0.08 0.26 0.13 -0.55 8.41 8.34 3menD1 HIS 195 HA -0.15 0.10 0.28 -0.75 4.63 4.11 3menD1 HIS 195 HB2 -1.50 0.14 0.01 -0.04 3.26 1.88 3menD1 HIS 195 HB3 -0.37 0.01 0.08 -0.04 3.20 2.88 3menD1 HIS 195 HD2 0.06 0.07 -0.13 -0.04 6.97 6.93 3menD1 HIS 195 HE1 -0.02 0.01 -0.17 -0.04 7.75 7.52 3menD1 GLY 196 H -0.04 0.22 0.04 -0.55 8.43 8.10 3menD1 GLY 196 HA2 -0.72 0.03 0.28 -0.51 4.01 3.09 3menD1 GLY 196 HA3 -0.08 0.00 0.34 -0.51 4.01 3.77 3menD1 GLN 197 H -0.29 0.41 0.02 -0.55 8.47 8.08 3menD1 GLN 197 HA -0.36 0.01 0.04 -0.75 4.36 3.31 3menD1 GLN 197 HB2 -0.05 -0.00 -0.01 -0.04 2.15 2.04 3menD1 GLN 197 HB3 -0.08 0.04 -0.02 -0.04 2.02 1.91 3menD1 GLN 197 HG2 -0.10 0.08 -0.37 -0.04 2.40 1.96 3menD1 GLN 197 HG3 -0.12 0.02 -0.10 -0.04 2.39 2.15 3menD1 GLN 197 HE21 -0.18 -0.09 -0.05 -0.04 6.97 6.60 3menD1 GLN 197 HE22 -0.17 0.05 -0.05 -0.04 7.69 7.47 3menD1 GLY 198 H -0.18 0.25 -0.23 -0.55 8.43 7.73 3menD1 GLY 198 HA2 -0.12 -0.03 0.31 -0.51 4.01 3.65 3menD1 GLY 198 HA3 -0.10 0.24 -0.18 -0.51 4.01 3.46 3menD1 ILE 199 H -0.24 0.26 -0.11 -0.55 8.25 7.61 3menD1 ILE 199 HA -0.15 0.05 0.43 -0.75 4.18 3.75 3menD1 ILE 199 HB -0.80 0.08 0.09 -0.04 1.89 1.22 3menD1 ILE 199 HG12 -0.01 -0.08 -0.05 -0.04 1.49 1.31 3menD1 ILE 199 HG13 -0.08 -0.00 0.05 -0.04 1.21 1.13 3menD1 ILE 199 HG23 -0.17 0.02 -0.13 -0.04 0.93 0.61 3menD1 ILE 199 HD13 0.09 -0.01 -0.04 -0.04 0.88 0.88 3menD1 GLN 200 H -0.48 0.36 -0.19 -0.55 8.47 7.61 3menD1 GLN 200 HA 0.00 0.10 0.24 -0.75 4.36 3.95 3menD1 GLN 200 HB2 0.26 -0.03 -0.07 -0.04 2.15 2.26 3menD1 GLN 200 HB3 -0.00 0.03 0.02 -0.04 2.02 2.02 3menD1 GLN 200 HG2 0.03 0.01 -0.30 -0.04 2.40 2.09 3menD1 GLN 200 HG3 0.50 0.07 -0.12 -0.04 2.39 2.80 3menD1 GLN 200 HE21 0.07 -0.15 -0.02 -0.04 6.97 6.83 3menD1 GLN 200 HE22 -0.14 0.04 -0.08 -0.04 7.69 7.47 3menD1 GLU 201 H -0.12 0.46 -0.20 -0.55 8.60 8.19 3menD1 GLU 201 HA -0.09 -0.02 0.34 -0.75 4.29 3.76 3menD1 GLU 201 HB2 -0.12 0.05 0.14 -0.04 2.09 2.11 3menD1 GLU 201 HB3 -0.14 0.09 0.17 -0.04 1.99 2.07 3menD1 GLU 201 HG2 -0.10 0.05 -0.22 -0.04 2.34 2.03 3menD1 GLU 201 HG3 -0.11 -0.02 0.02 -0.04 2.34 2.19 3menD1 ILE 202 H -0.21 0.52 -0.13 -0.55 8.25 7.89 3menD1 ILE 202 HA -0.27 -0.03 0.36 -0.75 4.18 3.49 3menD1 ILE 202 HB -0.60 0.08 0.15 -0.04 1.89 1.48 3menD1 ILE 202 HG12 -0.34 -0.00 0.03 -0.04 1.49 1.14 3menD1 ILE 202 HG13 -0.26 0.07 0.11 -0.04 1.21 1.09 3menD1 ILE 202 HG23 -0.98 -0.00 -0.07 -0.04 0.93 -0.16 3menD1 ILE 202 HD13 -0.30 -0.04 -0.15 -0.04 0.88 0.34 3menD1 PHE 203 H -0.04 0.43 -0.29 -0.55 8.34 7.88 3menD1 PHE 203 HA 0.01 0.10 0.61 -0.75 4.62 4.59 3menD1 PHE 203 HB2 0.00 0.07 0.03 -0.04 3.15 3.21 3menD1 PHE 203 HB3 0.02 0.09 0.14 -0.04 3.06 3.27 3menD1 PHE 203 HD2 -0.06 0.04 -0.05 -0.04 7.28 7.18 3menD1 PHE 203 HE2 -0.04 -0.08 -0.06 -0.04 7.38 7.16 3menD1 PHE 203 HZ -0.03 0.10 0.00 -0.04 7.32 7.35 3menD1 TYR 204 H 0.17 0.42 -0.24 -0.55 8.29 8.09 3menD1 TYR 204 HA 0.10 0.07 0.06 -0.75 4.56 4.04 3menD1 TYR 204 HB2 0.02 0.17 0.13 -0.04 3.06 3.33 3menD1 TYR 204 HB3 0.02 -0.06 0.04 -0.04 2.98 2.93 3menD1 TYR 204 HD2 0.07 0.07 -0.13 -0.04 7.15 7.12 3menD1 TYR 204 HE2 0.07 0.06 -0.20 -0.04 6.85 6.74 3menD1 ALA 205 H 0.11 0.14 -0.17 -0.55 8.40 7.94 3menD1 ALA 205 HA -0.01 0.22 0.78 -0.75 4.34 4.58 3menD1 ALA 205 HB3 0.05 -0.03 0.05 -0.04 1.41 1.44 3menD1 ARG 206 H 0.07 0.66 -0.19 -0.55 8.46 8.45 3menD1 ARG 206 HA -0.01 0.06 0.86 -0.75 4.34 4.50 3menD1 ARG 206 HB2 0.17 0.21 0.13 -0.04 1.90 2.37 3menD1 ARG 206 HB3 0.07 -0.18 0.06 -0.04 1.80 1.72 3menD1 ARG 206 HG2 0.06 -0.01 -0.01 -0.04 1.67 1.66 3menD1 ARG 206 HG3 0.06 -0.12 -0.25 -0.04 1.67 1.33 3menD1 ARG 206 HD2 0.08 -0.00 -0.01 -0.04 3.22 3.25 3menD1 ARG 206 HD3 0.20 0.05 0.03 -0.04 3.22 3.46 3menD1 ARG 207 H -0.11 0.05 0.13 -0.55 8.46 7.97 3menD1 ARG 207 HA -0.39 0.34 0.90 -0.75 4.34 4.44 3menD1 ARG 207 HB2 -1.53 0.04 0.10 -0.04 1.90 0.47 3menD1 ARG 207 HB3 -0.85 0.22 -0.09 -0.04 1.80 1.04 3menD1 ARG 207 HG2 -0.19 -0.13 -0.03 -0.04 1.67 1.27 3menD1 ARG 207 HG3 -0.22 0.01 -0.17 -0.04 1.67 1.25 3menD1 ARG 207 HD2 -0.24 0.20 0.02 -0.04 3.22 3.16 3menD1 ARG 207 HD3 -0.11 -0.11 -0.00 -0.04 3.22 2.96 3menD1 ASP 208 H -0.03 -0.04 0.09 -0.55 8.40 7.87 3menD1 ASP 208 HA 0.07 0.21 0.76 -0.75 4.63 4.91 3menD1 ASP 208 HB2 0.04 0.20 0.21 -0.04 2.71 3.11 3menD1 ASP 208 HB3 0.01 -0.04 0.15 -0.04 2.70 2.78 3menD1 VAL 209 H -0.01 0.03 -0.31 -0.55 8.24 7.41 3menD1 VAL 209 HA -0.06 0.44 1.03 -0.75 4.13 4.78 3menD1 VAL 209 HB -0.45 -0.08 0.04 -0.04 2.12 1.58 3menD1 VAL 209 HG13 -0.86 -0.01 -0.26 -0.04 0.97 -0.20 3menD1 VAL 209 HG23 -0.24 -0.02 -0.21 -0.04 0.95 0.44 3menD1 LEU 210 H -0.31 0.41 0.15 -0.55 8.37 8.08 3menD1 LEU 210 HA -0.18 0.27 0.67 -0.75 4.35 4.36 3menD1 LEU 210 HB2 -1.86 0.08 0.03 -0.04 1.64 -0.15 3menD1 LEU 210 HB3 -0.78 -0.12 0.13 -0.04 1.64 0.83 3menD1 LEU 210 HG -0.25 -0.09 -0.36 -0.04 1.64 0.90 3menD1 LEU 210 HD13 -0.24 0.07 -0.04 -0.04 0.93 0.68 3menD1 LEU 210 HD23 -0.32 -0.02 -0.17 -0.04 0.89 0.34 3menD1 TYR 211 H 0.06 0.73 0.35 -0.55 8.29 8.88 3menD1 TYR 211 HA -0.05 0.19 0.89 -0.75 4.56 4.83 3menD1 TYR 211 HB2 0.07 0.06 -0.04 -0.04 3.06 3.11 3menD1 TYR 211 HB3 0.08 0.01 0.16 -0.04 2.98 3.19 3menD1 TYR 211 HD2 0.10 0.07 -0.07 -0.04 7.15 7.21 3menD1 TYR 211 HE2 0.07 -0.09 -0.15 -0.04 6.85 6.64 3menD1 VAL 212 H -0.25 0.71 0.29 -0.55 8.24 8.44 3menD1 VAL 212 HA -0.27 0.27 1.01 -0.75 4.13 4.39 3menD1 VAL 212 HB -0.14 -0.07 0.13 -0.04 2.12 2.01 3menD1 VAL 212 HG13 -0.12 -0.01 -0.12 -0.04 0.97 0.68 3menD1 VAL 212 HG23 -0.13 0.02 -0.22 -0.04 0.95 0.58 3menD1 SER 213 H -0.23 0.77 0.30 -0.55 8.46 8.76 3menD1 SER 213 HA -0.10 0.21 1.21 -0.75 4.49 5.05 3menD1 SER 213 HB2 -0.31 -0.07 -0.11 -0.04 3.95 3.42 3menD1 SER 213 HB3 0.26 -0.03 0.04 -0.04 3.93 4.16 3menD1 ILE 214 H 0.04 0.60 0.29 -0.55 8.25 8.63 3menD1 ILE 214 HA -0.17 0.28 0.94 -0.75 4.18 4.48 3menD1 ILE 214 HB -0.01 -0.04 0.12 -0.04 1.89 1.92 3menD1 ILE 214 HG12 -0.17 0.09 -0.11 -0.04 1.49 1.26 3menD1 ILE 214 HG13 -0.11 -0.05 -0.21 -0.04 1.21 0.79 3menD1 ILE 214 HG23 -0.12 0.01 -0.15 -0.04 0.93 0.63 3menD1 ILE 214 HD13 -0.31 -0.02 -0.20 -0.04 0.88 0.31 3menD1 HIS 215 H -0.31 0.50 0.13 -0.55 8.41 8.18 3menD1 HIS 215 HA 0.12 0.13 0.57 -0.75 4.63 4.70 3menD1 HIS 215 HB2 0.20 0.05 -0.07 -0.04 3.26 3.41 3menD1 HIS 215 HB3 0.18 0.12 -0.75 -0.04 3.20 2.71 3menD1 HIS 215 HD2 0.01 0.29 -0.38 -0.04 6.97 6.84 3menD1 HIS 215 HE1 0.02 -0.04 -0.09 -0.04 7.75 7.59 3menD1 GLY 216 H 0.29 0.58 0.26 -0.55 8.43 9.02 3menD1 GLY 216 HA2 0.00 0.11 0.60 -0.51 4.01 4.22 3menD1 GLY 216 HA3 -0.08 0.01 0.32 -0.51 4.01 3.76 3menD1 ASP 217 H -0.05 0.58 0.24 -0.55 8.40 8.63 3menD1 ASP 217 HA -0.01 0.05 0.37 -0.75 4.63 4.29 3menD1 ASP 217 HB2 -0.12 0.00 -0.04 -0.04 2.71 2.51 3menD1 ASP 217 HB3 -0.39 -0.04 0.16 -0.04 2.70 2.39 3menD1 PRO 218 HA 0.22 0.25 0.40 -0.51 4.44 4.79 3menD1 PRO 218 HB2 -0.55 -0.02 -0.19 -0.04 2.28 1.48 3menD1 PRO 218 HB3 -0.23 -0.08 0.08 -0.04 2.02 1.75 3menD1 PRO 218 HG2 -1.01 -0.16 -0.34 -0.04 2.03 0.49 3menD1 PRO 218 HG3 -0.30 0.04 0.05 -0.04 2.03 1.78 3menD1 PRO 218 HD2 -0.68 -0.03 0.01 -0.04 3.68 2.94 3menD1 PRO 218 HD3 -0.08 0.17 0.09 -0.04 3.65 3.78 3menD1 THR 219 H 0.17 0.03 -0.32 -0.55 8.28 7.61 3menD1 THR 219 HA 0.27 0.02 0.53 -0.75 4.39 4.46 3menD1 THR 219 HB 0.11 0.02 0.04 -0.04 4.32 4.44 3menD1 THR 219 HG23 0.11 0.01 -0.06 -0.04 1.22 1.23 3menD1 ASN 220 H 0.15 0.13 0.26 -0.55 8.53 8.52 3menD1 ASN 220 HA 0.10 -0.05 0.33 -0.75 4.76 4.39 3menD1 ASN 220 HB2 0.17 0.15 -0.13 -0.04 2.88 3.02 3menD1 ASN 220 HB3 0.10 -0.03 0.23 -0.04 2.79 3.04 3menD1 ASN 220 HD21 0.06 -0.01 -0.03 -0.04 7.03 7.01 3menD1 ASN 220 HD22 0.09 0.04 -0.09 -0.04 7.74 7.74 3menD1 PHE 221 H 0.19 0.63 -0.27 -0.55 8.34 8.34 3menD1 PHE 221 HA 0.04 0.04 0.80 -0.75 4.62 4.75 3menD1 PHE 221 HB2 0.03 0.08 -0.28 -0.04 3.15 2.94 3menD1 PHE 221 HB3 0.18 0.16 -0.09 -0.04 3.06 3.27 3menD1 PHE 221 HD2 0.03 0.08 -0.16 -0.04 7.28 7.19 3menD1 PHE 221 HE2 -0.03 0.04 0.01 -0.04 7.38 7.35 3menD1 PHE 221 HZ -0.40 -0.06 -0.05 -0.04 7.32 6.78 3menD1 TYR 222 H -0.41 0.13 0.10 -0.55 8.29 7.56 3menD1 TYR 222 HA -0.25 -0.04 0.27 -0.75 4.56 3.79 3menD1 TYR 222 HB2 -0.35 0.01 0.10 -0.04 3.06 2.78 3menD1 TYR 222 HB3 -0.47 0.01 0.08 -0.04 2.98 2.56 3menD1 TYR 222 HD2 -0.46 0.01 -0.16 -0.04 7.15 6.50 3menD1 TYR 222 HE2 -1.16 -0.01 -0.05 -0.04 6.85 5.59 3menD1 PRO 223 HA -1.89 -0.01 0.34 -0.51 4.44 2.37 3menD1 PRO 223 HB2 -0.49 -0.02 0.11 -0.04 2.28 1.84 3menD1 PRO 223 HB3 -0.88 0.00 0.09 -0.04 2.02 1.19 3menD1 PRO 223 HG2 -0.16 0.12 -0.03 -0.04 2.03 1.92 3menD1 PRO 223 HG3 -0.08 0.05 0.04 -0.04 2.03 2.00 3menD1 PRO 223 HD2 -0.13 0.19 0.21 -0.04 3.68 3.91 3menD1 PRO 223 HD3 -0.05 0.05 0.44 -0.04 3.65 4.04 3menD1 ALA 224 H -0.20 0.62 0.23 -0.55 8.40 8.50 3menD1 ALA 224 HA -0.01 0.41 0.48 -0.75 4.34 4.46 3menD1 ALA 224 HB3 -0.09 0.02 -0.17 -0.04 1.41 1.13 3menD1 VAL 225 H -0.13 0.47 0.02 -0.55 8.24 8.04 3menD1 VAL 225 HA 0.09 0.19 0.75 -0.75 4.13 4.41 3menD1 VAL 225 HB -0.02 -0.01 0.14 -0.04 2.12 2.19 3menD1 VAL 225 HG13 -0.04 -0.00 -0.02 -0.04 0.97 0.87 3menD1 VAL 225 HG23 -0.11 0.05 0.01 -0.04 0.95 0.87 3menD1 ALA 226 H -0.08 0.24 -0.14 -0.55 8.40 7.88 3menD1 ALA 226 HA 0.07 0.14 0.68 -0.75 4.34 4.47 3menD1 ALA 226 HB3 0.02 0.01 -0.10 -0.04 1.41 1.30 3menD1 GLY 227 H -0.28 0.18 0.09 -0.55 8.43 7.87 3menD1 GLY 227 HA2 -1.43 0.04 0.22 -0.51 4.01 2.32 3menD1 GLY 227 HA3 -0.81 0.17 0.73 -0.51 4.01 3.59 3menD1 PHE 228 H 0.02 0.01 -0.04 -0.55 8.34 7.78 3menD1 PHE 228 HA 0.01 0.18 0.61 -0.75 4.62 4.66 3menD1 PHE 228 HB2 -0.02 -0.01 0.03 -0.04 3.15 3.11 3menD1 PHE 228 HB3 -0.01 -0.01 0.05 -0.04 3.06 3.05 3menD1 PHE 228 HD2 -0.02 -0.01 -0.11 -0.04 7.28 7.09 3menD1 PHE 228 HE2 -0.01 0.02 -0.22 -0.04 7.38 7.12 3menD1 PHE 228 HZ 0.01 0.08 -0.24 -0.04 7.32 7.12 3menD1 ASP 229 H 0.13 0.15 0.13 -0.55 8.40 8.26 3menD1 ASP 229 HA 0.05 0.17 0.33 -0.75 4.63 4.42 3menD1 ASP 229 HB2 0.01 0.08 0.18 -0.04 2.71 2.94 3menD1 ASP 229 HB3 0.00 0.11 0.14 -0.04 2.70 2.91 3menD1 ASP 230 H 0.10 -0.03 -0.38 -0.55 8.40 7.55 3menD1 ASP 230 HA 0.04 0.20 0.62 -0.75 4.63 4.74 3menD1 ASP 230 HB2 0.03 0.03 0.12 -0.04 2.71 2.85 3menD1 ASP 230 HB3 0.03 -0.02 0.04 -0.04 2.70 2.71 3menD1 GLU 231 H 0.11 0.43 -0.35 -0.55 8.60 8.24 3menD1 GLU 231 HA 0.21 0.04 0.63 -0.75 4.29 4.42 3menD1 GLU 231 HB2 0.13 0.15 0.17 -0.04 2.09 2.49 3menD1 GLU 231 HB3 0.24 -0.02 0.05 -0.04 1.99 2.22 3menD1 GLU 231 HG2 0.09 0.05 0.00 -0.04 2.34 2.44 3menD1 GLU 231 HG3 0.13 -0.06 -0.07 -0.04 2.34 2.30 3menD1 ARG 232 H 0.13 0.20 0.19 -0.55 8.46 8.43 3menD1 ARG 232 HA 0.04 0.51 0.94 -0.75 4.34 5.08 3menD1 ARG 232 HB2 0.01 -0.01 0.08 -0.04 1.90 1.94 3menD1 ARG 232 HB3 -0.02 -0.06 0.22 -0.04 1.80 1.91 3menD1 ARG 232 HG2 0.02 0.13 -0.11 -0.04 1.67 1.67 3menD1 ARG 232 HG3 0.04 -0.07 -0.41 -0.04 1.67 1.20 3menD1 ARG 232 HD2 0.01 -0.02 0.02 -0.04 3.22 3.19 3menD1 ARG 232 HD3 0.01 -0.05 0.02 -0.04 3.22 3.15 3menD1 GLY 233 H -0.16 -0.07 -0.02 -0.55 8.43 7.62 3menD1 GLY 233 HA2 -1.79 0.05 0.31 -0.51 4.01 2.07 3menD1 GLY 233 HA3 -0.38 0.41 0.73 -0.51 4.01 4.26 3menD1 ALA 234 H -0.37 0.64 0.09 -0.55 8.40 8.22 3menD1 ALA 234 HA -0.01 0.15 0.83 -0.75 4.34 4.55 3menD1 ALA 234 HB3 0.13 -0.02 -0.06 -0.04 1.41 1.43 3menD1 GLY 235 H 0.02 0.10 0.14 -0.55 8.43 8.14 3menD1 GLY 235 HA2 0.02 0.03 0.37 -0.51 4.01 3.92 3menD1 GLY 235 HA3 0.02 0.03 0.40 -0.51 4.01 3.95 3menD1 GLU 236 H 0.01 0.10 0.22 -0.55 8.60 8.38 3menD1 GLU 236 HA 0.02 0.06 0.46 -0.75 4.29 4.08 3menD1 GLY 237 H -0.01 0.34 -0.36 -0.55 8.43 7.85 3menD1 GLY 237 HA2 -0.02 0.10 0.07 -0.51 4.01 3.64 3menD1 GLY 237 HA3 -0.02 0.01 -0.10 -0.51 4.01 3.40 3menD1 LEU 238 H 0.05 0.44 -0.66 -0.55 8.37 7.65 3menD1 LEU 238 HA -0.03 0.02 0.26 -0.75 4.35 3.85 3menD1 LEU 238 HB2 0.02 0.24 -0.08 -0.04 1.64 1.78 3menD1 LEU 238 HB3 0.05 -0.02 -0.01 -0.04 1.64 1.62 3menD1 LEU 238 HG 0.01 -0.02 -0.09 -0.04 1.64 1.50 3menD1 LEU 238 HD13 -0.01 0.01 -0.09 -0.04 0.93 0.80 3menD1 LEU 238 HD23 0.02 -0.06 -0.02 -0.04 0.89 0.80 3menD1 GLY 239 H -0.03 0.58 0.32 -0.55 8.43 8.74 3menD1 GLY 239 HA2 -0.11 -0.06 0.39 -0.51 4.01 3.71 3menD1 GLY 239 HA3 -0.19 0.12 0.73 -0.51 4.01 4.16 3menD1 TYR 240 H 0.13 0.61 -0.08 -0.55 8.29 8.40 3menD1 TYR 240 HA -0.07 0.12 0.77 -0.75 4.56 4.62 3menD1 TYR 240 HB2 -0.03 0.21 0.15 -0.04 3.06 3.35 3menD1 TYR 240 HB3 -0.07 -0.07 0.19 -0.04 2.98 2.99 3menD1 TYR 240 HD2 0.01 -0.00 -0.31 -0.04 7.15 6.81 3menD1 TYR 240 HE2 0.20 0.03 -0.04 -0.04 6.85 7.00 3menD1 ASN 241 H -0.02 0.27 -0.16 -0.55 8.53 8.08 3menD1 ASN 241 HA 0.12 0.22 0.89 -0.75 4.76 5.23 3menD1 ASN 241 HB2 0.04 0.09 -0.17 -0.04 2.88 2.80 3menD1 ASN 241 HB3 0.04 -0.14 -0.27 -0.04 2.79 2.38 3menD1 ASN 241 HD21 0.42 -0.20 -0.17 -0.04 7.03 7.04 3menD1 ASN 241 HD22 0.26 0.43 -0.19 -0.04 7.74 8.20 3menD1 VAL 242 H -0.03 0.67 0.23 -0.55 8.24 8.55 3menD1 VAL 242 HA -0.02 0.20 0.97 -0.75 4.13 4.53 3menD1 VAL 242 HB -0.10 -0.07 0.16 -0.04 2.12 2.06 3menD1 VAL 242 HG13 -0.07 -0.01 -0.13 -0.04 0.97 0.72 3menD1 VAL 242 HG23 -0.09 0.02 -0.21 -0.04 0.95 0.62 3menD1 ASN 243 H 0.03 0.28 0.06 -0.55 8.53 8.36 3menD1 ASN 243 HA 0.06 0.11 0.97 -0.75 4.76 5.14 3menD1 ASN 243 HB2 0.04 0.03 -0.21 -0.04 2.88 2.70 3menD1 ASN 243 HB3 0.09 0.11 -0.20 -0.04 2.79 2.74 3menD1 ASN 243 HD21 0.02 -0.14 -0.09 -0.04 7.03 6.78 3menD1 ASN 243 HD22 0.01 0.30 -0.20 -0.04 7.74 7.81 3menD1 LEU 244 H -0.21 0.56 0.19 -0.55 8.37 8.36 3menD1 LEU 244 HA -0.13 0.14 0.81 -0.75 4.35 4.42 3menD1 LEU 244 HB2 -0.17 0.00 0.19 -0.04 1.64 1.62 3menD1 LEU 244 HB3 -0.14 -0.06 0.12 -0.04 1.64 1.52 3menD1 LEU 244 HG -0.10 -0.02 -0.57 -0.04 1.64 0.91 3menD1 LEU 244 HD13 -0.11 0.00 -0.17 -0.04 0.93 0.61 3menD1 LEU 244 HD23 -0.08 0.02 -0.07 -0.04 0.89 0.72 3menD1 PRO 245 HA -0.43 0.35 0.53 -0.51 4.44 4.38 3menD1 PRO 245 HB2 -0.07 -0.07 -0.09 -0.04 2.28 2.01 3menD1 PRO 245 HB3 -0.08 0.10 -0.00 -0.04 2.02 1.99 3menD1 PRO 245 HG2 -0.06 0.02 0.04 -0.04 2.03 1.99 3menD1 PRO 245 HG3 -0.01 -0.13 0.06 -0.04 2.03 1.91 3menD1 PRO 245 HD2 -0.10 0.22 0.02 -0.04 3.68 3.78 3menD1 PRO 245 HD3 -0.12 0.12 -0.22 -0.04 3.65 3.39 3menD1 MET 246 H -0.08 0.39 0.40 -0.55 8.47 8.63 3menD1 MET 246 HA -0.06 0.18 0.85 -0.75 4.52 4.73 3menD1 MET 246 HB2 -0.02 -0.05 -0.03 -0.04 2.15 2.00 3menD1 MET 246 HB3 -0.02 -0.02 -0.02 -0.04 2.03 1.93 3menD1 MET 246 HG2 -0.04 0.03 -0.13 -0.04 2.63 2.44 3menD1 MET 246 HG3 -0.07 0.13 -0.26 -0.04 2.56 2.32 3menD1 MET 246 HE3 0.10 0.01 -0.26 -0.04 2.10 1.91 3menD1 PRO 247 HA -0.18 0.00 0.41 -0.51 4.44 4.16 3menD1 PRO 247 HB2 -0.05 0.06 -0.09 -0.04 2.28 2.16 3menD1 PRO 247 HB3 -0.07 0.04 0.09 -0.04 2.02 2.03 3menD1 PRO 247 HG2 -0.04 0.02 0.07 -0.04 2.03 2.04 3menD1 PRO 247 HG3 -0.05 0.05 0.07 -0.04 2.03 2.06 3menD1 PRO 247 HD2 -0.04 0.03 0.19 -0.04 3.68 3.82 3menD1 PRO 247 HD3 -0.05 0.20 0.19 -0.04 3.65 3.95 3menD1 HIS 248 H -0.37 0.08 0.22 -0.55 8.41 7.79 3menD1 HIS 248 HA -0.18 0.07 0.65 -0.75 4.63 4.42 3menD1 HIS 248 HB2 -0.07 -0.03 0.14 -0.04 3.26 3.26 3menD1 HIS 248 HB3 -0.12 0.02 0.09 -0.04 3.20 3.14 3menD1 HIS 248 HD2 -0.38 -0.07 0.06 -0.04 6.97 6.53 3menD1 HIS 248 HE1 0.05 0.30 0.01 -0.04 7.75 8.06 3menD1 GLY 249 H -0.03 0.24 0.31 -0.55 8.43 8.40 3menD1 GLY 249 HA2 -0.04 -0.03 0.22 -0.51 4.01 3.65 3menD1 GLY 249 HA3 -0.01 0.03 0.48 -0.51 4.01 4.00 3menD1 SER 250 H -0.03 0.41 0.13 -0.55 8.46 8.42 3menD1 SER 250 HA -0.02 0.07 0.56 -0.75 4.49 4.35 3menD1 SER 250 HB2 -0.02 0.03 0.11 -0.04 3.95 4.02 3menD1 SER 250 HB3 0.00 -0.10 0.02 -0.04 3.93 3.81 3menD1 SER 251 H -0.00 0.12 0.19 -0.55 8.46 8.22 3menD1 SER 251 HA -0.01 0.17 0.58 -0.75 4.49 4.47 3menD1 SER 251 HB2 0.02 -0.03 0.20 -0.04 3.95 4.09 3menD1 SER 251 HB3 0.00 0.18 0.17 -0.04 3.93 4.24 3menD1 GLU 252 H 0.01 0.26 0.18 -0.55 8.60 8.51 3menD1 GLU 252 HA 0.03 0.08 0.44 -0.75 4.29 4.08 3menD1 GLU 252 HB2 0.03 0.34 0.19 -0.04 2.09 2.60 3menD1 GLU 252 HB3 0.09 -0.00 0.10 -0.04 1.99 2.13 3menD1 GLU 252 HG2 0.41 0.05 -0.09 -0.04 2.34 2.67 3menD1 GLU 252 HG3 0.19 -0.04 0.09 -0.04 2.34 2.54 3menD1 ALA 253 H 0.08 0.09 -0.10 -0.55 8.40 7.93 3menD1 ALA 253 HA 0.18 0.13 0.54 -0.75 4.34 4.43 3menD1 ALA 253 HB3 0.05 0.03 0.04 -0.04 1.41 1.49 3menD1 ALA 254 H 0.05 0.02 -0.25 -0.55 8.40 7.68 3menD1 ALA 254 HA 0.02 0.10 0.41 -0.75 4.34 4.11 3menD1 ALA 254 HB3 0.01 0.05 0.08 -0.04 1.41 1.52 3menD1 PHE 255 H 0.15 0.25 -0.39 -0.55 8.34 7.80 3menD1 PHE 255 HA -0.14 0.10 0.37 -0.75 4.62 4.20 3menD1 PHE 255 HB2 -0.16 -0.00 0.02 -0.04 3.15 2.97 3menD1 PHE 255 HB3 -0.26 0.13 0.14 -0.04 3.06 3.04 3menD1 PHE 255 HD2 -0.82 0.01 -0.10 -0.04 7.28 6.33 3menD1 PHE 255 HE2 -0.39 0.08 -0.10 -0.04 7.38 6.93 3menD1 PHE 255 HZ -0.17 0.03 -0.06 -0.04 7.32 7.09 3menD1 PHE 256 H 0.18 0.45 -0.01 -0.55 8.34 8.41 3menD1 PHE 256 HA -0.19 0.02 0.52 -0.75 4.62 4.21 3menD1 PHE 256 HB2 0.03 0.03 0.13 -0.04 3.15 3.30 3menD1 PHE 256 HB3 -0.01 0.04 0.06 -0.04 3.06 3.11 3menD1 PHE 256 HD2 0.06 0.09 0.00 -0.04 7.28 7.39 3menD1 PHE 256 HE2 0.10 -0.05 -0.07 -0.04 7.38 7.31 3menD1 PHE 256 HZ 0.14 0.23 0.04 -0.04 7.32 7.69 3menD1 GLU 257 H 0.04 0.44 -0.40 -0.55 8.60 8.14 3menD1 GLU 257 HA 0.01 0.05 0.57 -0.75 4.29 4.17 3menD1 GLU 257 HB2 -0.03 0.10 -0.00 -0.04 2.09 2.13 3menD1 GLU 257 HB3 -0.01 -0.04 0.07 -0.04 1.99 1.97 3menD1 GLU 257 HG2 0.03 -0.05 -0.01 -0.04 2.34 2.27 3menD1 GLU 257 HG3 0.03 0.08 0.16 -0.04 2.34 2.56 3menD1 ARG 258 H -0.14 0.41 -0.14 -0.55 8.46 8.03 3menD1 ARG 258 HA -0.12 0.05 0.58 -0.75 4.34 4.10 3menD1 ARG 258 HB2 -0.29 0.09 0.19 -0.04 1.90 1.86 3menD1 ARG 258 HB3 -0.21 -0.03 0.01 -0.04 1.80 1.54 3menD1 ARG 258 HG2 -0.09 0.08 0.03 -0.04 1.67 1.65 3menD1 ARG 258 HG3 -0.11 0.06 -0.08 -0.04 1.67 1.50 3menD1 ARG 258 HD2 -0.11 -0.05 0.05 -0.04 3.22 3.08 3menD1 ARG 258 HD3 -0.08 -0.05 -0.06 -0.04 3.22 2.98 3menD1 VAL 259 H -0.39 0.54 0.02 -0.55 8.24 7.86 3menD1 VAL 259 HA -0.23 0.03 0.46 -0.75 4.13 3.63 3menD1 VAL 259 HB -0.10 0.06 0.12 -0.04 2.12 2.17 3menD1 VAL 259 HG13 0.02 0.01 -0.17 -0.04 0.97 0.79 3menD1 VAL 259 HG23 -0.76 0.02 -0.06 -0.04 0.95 0.10 3menD1 ASP 260 H -0.04 0.48 -0.26 -0.55 8.40 8.03 3menD1 ASP 260 HA -0.00 0.03 0.36 -0.75 4.63 4.27 3menD1 ASP 260 HB2 -0.01 0.14 0.16 -0.04 2.71 2.96 3menD1 ASP 260 HB3 -0.01 -0.02 -0.06 -0.04 2.70 2.57 3menD1 ASP 261 H -0.06 0.38 -0.27 -0.55 8.40 7.89 3menD1 ASP 261 HA -0.04 0.01 0.50 -0.75 4.63 4.35 3menD1 ASP 261 HB2 -0.08 0.15 0.17 -0.04 2.71 2.90 3menD1 ASP 261 HB3 -0.06 -0.02 -0.01 -0.04 2.70 2.56 3menD1 ALA 262 H -0.09 0.60 -0.10 -0.55 8.40 8.27 3menD1 ALA 262 HA -0.08 -0.01 0.29 -0.75 4.34 3.79 3menD1 ALA 262 HB3 -0.09 0.02 0.05 -0.04 1.41 1.35 3menD1 LEU 263 H -0.03 0.70 -0.19 -0.55 8.37 8.29 3menD1 LEU 263 HA 0.00 0.00 0.33 -0.75 4.35 3.93 3menD1 LEU 263 HB2 0.00 0.05 0.09 -0.04 1.64 1.74 3menD1 LEU 263 HB3 0.01 0.00 0.00 -0.04 1.64 1.61 3menD1 LEU 263 HG -0.00 0.12 -0.04 -0.04 1.64 1.68 3menD1 LEU 263 HD13 0.04 -0.01 -0.11 -0.04 0.93 0.81 3menD1 LEU 263 HD23 0.03 -0.01 -0.12 -0.04 0.89 0.75 3menD1 ARG 264 H -0.02 0.52 -0.14 -0.55 8.46 8.27 3menD1 ARG 264 HA -0.00 0.02 0.49 -0.75 4.34 4.10 3menD1 GLU 265 H -0.03 0.49 -0.21 -0.55 8.60 8.31 3menD1 GLU 265 HA -0.02 0.02 0.42 -0.75 4.29 3.96 3menD1 GLU 265 HB2 -0.06 0.12 0.11 -0.04 2.09 2.23 3menD1 GLU 265 HB3 -0.07 -0.02 -0.02 -0.04 1.99 1.85 3menD1 GLU 265 HG2 -0.05 0.08 0.02 -0.04 2.34 2.36 3menD1 GLU 265 HG3 -0.07 -0.06 -0.06 -0.04 2.34 2.11 3menD1 LEU 266 H -0.00 0.50 -0.09 -0.55 8.37 8.23 3menD1 LEU 266 HA 0.07 0.01 0.33 -0.75 4.35 4.00 3menD1 LEU 266 HB2 0.03 0.09 0.09 -0.04 1.64 1.81 3menD1 LEU 266 HB3 0.06 0.02 -0.08 -0.04 1.64 1.60 3menD1 LEU 266 HG -0.01 0.10 -0.07 -0.04 1.64 1.62 3menD1 LEU 266 HD13 0.03 -0.02 -0.11 -0.04 0.93 0.79 3menD1 LEU 266 HD23 0.00 -0.02 -0.11 -0.04 0.89 0.72 3menD1 ARG 267 H 0.03 0.44 -0.21 -0.55 8.46 8.18 3menD1 ARG 267 HA 0.04 0.07 0.43 -0.75 4.34 4.13 3menD1 ARG 268 H 0.04 0.45 -0.13 -0.55 8.46 8.27 3menD1 ARG 268 HA 0.03 -0.00 0.52 -0.75 4.34 4.13 3menD1 ARG 268 HB2 0.01 -0.05 0.13 -0.04 1.90 1.95 3menD1 ARG 268 HB3 0.03 0.14 0.14 -0.04 1.80 2.07 3menD1 ARG 268 HG2 0.03 0.03 -0.14 -0.04 1.67 1.54 3menD1 ARG 268 HG3 0.03 -0.02 0.06 -0.04 1.67 1.69 3menD1 ARG 268 HD2 -0.00 -0.06 -0.00 -0.04 3.22 3.12 3menD1 ARG 268 HD3 -0.00 -0.04 0.01 -0.04 3.22 3.15 3menD1 PHE 269 H 0.20 0.29 -0.36 -0.55 8.34 7.91 3menD1 PHE 269 HA 0.04 0.02 0.38 -0.75 4.62 4.30 3menD1 PHE 269 HB2 0.02 0.01 0.03 -0.04 3.15 3.17 3menD1 PHE 269 HB3 0.02 0.09 0.05 -0.04 3.06 3.17 3menD1 PHE 269 HD2 0.12 0.01 -0.13 -0.04 7.28 7.24 3menD1 PHE 269 HE2 0.12 0.03 -0.26 -0.04 7.38 7.23 3menD1 PHE 269 HZ 0.02 0.07 -0.21 -0.04 7.32 7.16 3menD1 ALA 270 H 0.12 0.34 -0.13 -0.55 8.40 8.18 3menD1 ALA 270 HA 0.02 0.03 0.29 -0.75 4.34 3.93 3menD1 ALA 270 HB3 -0.06 0.03 -0.04 -0.04 1.41 1.29 3menD1 PRO 271 HA 0.02 0.03 0.22 -0.51 4.44 4.20 3menD1 PRO 271 HB2 0.13 0.11 -0.08 -0.04 2.28 2.40 3menD1 PRO 271 HB3 0.36 -0.08 -0.05 -0.04 2.02 2.22 3menD1 PRO 271 HG2 0.10 0.05 -0.05 -0.04 2.03 2.09 3menD1 PRO 271 HG3 0.15 -0.07 -0.03 -0.04 2.03 2.04 3menD1 PRO 271 HD2 0.11 0.12 0.16 -0.04 3.68 4.03 3menD1 PRO 271 HD3 0.36 0.08 0.06 -0.04 3.65 4.11 3menD1 ASP 272 H 0.05 0.60 0.39 -0.55 8.40 8.90 3menD1 ASP 272 HA 0.07 0.14 0.79 -0.75 4.63 4.88 3menD1 ASP 272 HB2 0.18 -0.06 0.14 -0.04 2.71 2.94 3menD1 ASP 272 HB3 0.19 0.00 0.19 -0.04 2.70 3.04 3menD1 ALA 273 H 0.04 0.25 0.23 -0.55 8.40 8.37 3menD1 ALA 273 HA -0.03 0.28 0.53 -0.75 4.34 4.37 3menD1 ALA 273 HB3 -0.40 -0.00 -0.04 -0.04 1.41 0.93 3menD1 LEU 274 H -0.01 0.80 0.34 -0.55 8.37 8.96 3menD1 LEU 274 HA 0.03 0.19 1.04 -0.75 4.35 4.86 3menD1 LEU 274 HB2 0.06 0.05 -0.14 -0.04 1.64 1.56 3menD1 LEU 274 HB3 0.07 0.07 0.00 -0.04 1.64 1.74 3menD1 LEU 274 HG 0.06 -0.12 -0.48 -0.04 1.64 1.06 3menD1 LEU 274 HD13 0.04 0.02 -0.11 -0.04 0.93 0.84 3menD1 LEU 274 HD23 0.11 -0.00 -0.15 -0.04 0.89 0.81 3menD1 VAL 275 H 0.01 0.74 0.40 -0.55 8.24 8.84 3menD1 VAL 275 HA 0.02 0.28 1.05 -0.75 4.13 4.72 3menD1 VAL 275 HB 0.00 -0.03 0.21 -0.04 2.12 2.26 3menD1 VAL 275 HG13 0.02 -0.03 -0.15 -0.04 0.97 0.77 3menD1 VAL 275 HG23 -0.02 0.01 -0.13 -0.04 0.95 0.77 3menD1 LEU 276 H 0.03 0.77 0.29 -0.55 8.37 8.92 3menD1 LEU 276 HA 0.03 0.24 0.95 -0.75 4.35 4.82 3menD1 LEU 276 HB2 0.07 0.09 -0.05 -0.04 1.64 1.71 3menD1 LEU 276 HB3 0.01 -0.06 0.16 -0.04 1.64 1.72 3menD1 LEU 276 HG -0.08 -0.15 -0.39 -0.04 1.64 0.97 3menD1 LEU 276 HD13 0.04 0.07 -0.06 -0.04 0.93 0.93 3menD1 LEU 276 HD23 0.07 0.00 -0.12 -0.04 0.89 0.81 3menD1 SER 277 H 0.02 0.69 0.29 -0.55 8.46 8.91 3menD1 SER 277 HA -0.04 0.23 0.84 -0.75 4.49 4.76 3menD1 SER 277 HB2 0.06 0.11 0.13 -0.04 3.95 4.21 3menD1 SER 277 HB3 -0.05 -0.16 0.09 -0.04 3.93 3.77 3menD1 LEU 278 H -0.13 0.78 0.32 -0.55 8.37 8.80 3menD1 LEU 278 HA -0.24 0.05 0.49 -0.75 4.35 3.91 3menD1 LEU 278 HB2 -0.38 0.08 -0.15 -0.04 1.64 1.15 3menD1 LEU 278 HB3 -0.32 0.04 0.01 -0.04 1.64 1.34 3menD1 LEU 278 HG -1.09 -0.09 -0.40 -0.04 1.64 0.01 3menD1 LEU 278 HD13 -0.73 0.00 -0.15 -0.04 0.93 0.02 3menD1 LEU 278 HD23 -1.20 0.02 -0.14 -0.04 0.89 -0.48 3menD1 GLY 279 H -0.19 0.26 0.07 -0.55 8.43 8.02 3menD1 GLY 279 HA2 -0.25 0.41 0.90 -0.51 4.01 4.56 3menD1 GLY 279 HA3 -0.10 -0.20 0.32 -0.51 4.01 3.52 3menD1 PHE 280 H -0.07 0.65 0.05 -0.55 8.34 8.42 3menD1 PHE 280 HA 0.08 0.24 0.68 -0.75 4.62 4.87 3menD1 PHE 280 HB2 -0.16 0.01 0.15 -0.04 3.15 3.12 3menD1 PHE 280 HB3 -0.23 -0.06 0.10 -0.04 3.06 2.83 3menD1 PHE 280 HD2 -0.97 0.03 -0.03 -0.04 7.28 6.27 3menD1 PHE 280 HE2 -0.39 0.08 -0.16 -0.04 7.38 6.87 3menD1 PHE 280 HZ -0.36 0.07 -0.09 -0.04 7.32 6.90 3menD1 ASP 281 H 0.09 0.06 -0.31 -0.55 8.40 7.70 3menD1 ASP 281 HA 0.23 0.08 0.49 -0.75 4.63 4.68 3menD1 ASP 281 HB2 0.33 0.13 0.13 -0.04 2.71 3.26 3menD1 ASP 281 HB3 0.17 -0.20 0.18 -0.04 2.70 2.81 3menD1 VAL 282 H 0.16 0.16 -0.64 -0.55 8.24 7.38 3menD1 VAL 282 HA -0.01 0.14 0.81 -0.75 4.13 4.32 3menD1 VAL 282 HB -0.44 -0.05 0.03 -0.04 2.12 1.62 3menD1 VAL 282 HG13 -0.04 0.00 -0.08 -0.04 0.97 0.81 3menD1 VAL 282 HG23 -0.28 0.01 -0.18 -0.04 0.95 0.46 3menD1 TYR 283 H 0.35 0.48 -0.00 -0.55 8.29 8.57 3menD1 TYR 283 HA -0.02 0.17 0.48 -0.75 4.56 4.44 3menD1 TYR 283 HB2 0.45 0.12 0.15 -0.04 3.06 3.73 3menD1 TYR 283 HB3 0.14 -0.12 0.13 -0.04 2.98 3.09 3menD1 TYR 283 HD2 0.07 0.04 -0.10 -0.04 7.15 7.12 3menD1 TYR 283 HE2 0.08 -0.07 0.01 -0.04 6.85 6.83 3menD1 ARG 284 H -0.41 0.59 0.30 -0.55 8.46 8.39 3menD1 ARG 284 HA -0.22 0.00 0.39 -0.75 4.34 3.76 3menD1 ARG 284 HB2 -0.30 0.00 0.01 -0.04 1.90 1.56 3menD1 ARG 284 HB3 -0.59 -0.10 0.06 -0.04 1.80 1.12 3menD1 ARG 284 HG2 -0.20 0.00 -0.16 -0.04 1.67 1.28 3menD1 ARG 284 HG3 -0.15 0.00 -0.00 -0.04 1.67 1.47 3menD1 ARG 284 HD2 -0.09 0.00 -0.03 -0.04 3.22 3.05 3menD1 ARG 284 HD3 -0.12 -0.02 -0.05 -0.04 3.22 2.98 3menD1 ASP 285 H -0.96 -0.01 -0.35 -0.55 8.40 6.53 3menD1 ASP 285 HA -0.23 0.30 0.71 -0.75 4.63 4.66 3menD1 ASP 285 HB2 -0.43 -0.08 -0.01 -0.04 2.71 2.15 3menD1 ASP 285 HB3 -0.34 0.03 0.12 -0.04 2.70 2.46 3menD1 ASP 286 H -0.08 0.58 -0.20 -0.55 8.40 8.15 3menD1 ASP 286 HA 0.07 0.02 0.72 -0.75 4.63 4.69 3menD1 ASP 286 HB2 0.23 -0.05 0.14 -0.04 2.71 2.98 3menD1 ASP 286 HB3 0.14 0.22 0.10 -0.04 2.70 3.12 3menD1 PRO 287 HA 0.04 0.18 0.34 -0.51 4.44 4.49 3menD1 PRO 287 HB2 0.06 0.07 -0.00 -0.04 2.28 2.37 3menD1 PRO 287 HB3 0.07 0.07 0.11 -0.04 2.02 2.22 3menD1 PRO 287 HG2 0.13 -0.04 0.05 -0.04 2.03 2.13 3menD1 PRO 287 HG3 0.12 0.10 0.06 -0.04 2.03 2.27 3menD1 PRO 287 HD2 0.23 -0.15 0.18 -0.04 3.68 3.89 3menD1 PRO 287 HD3 0.17 0.22 0.23 -0.04 3.65 4.23 3menD1 GLN 288 H 0.20 -0.08 -0.28 -0.55 8.47 7.77 3menD1 GLN 288 HA 0.19 0.21 0.65 -0.75 4.36 4.66 3menD1 GLN 288 HB2 0.39 -0.12 0.03 -0.04 2.15 2.41 3menD1 GLN 288 HB3 0.44 0.02 0.09 -0.04 2.02 2.53 3menD1 GLN 288 HG2 0.13 0.03 -0.09 -0.04 2.40 2.43 3menD1 GLN 288 HG3 0.24 -0.12 0.01 -0.04 2.39 2.47 3menD1 GLN 288 HE21 -0.11 0.01 -0.04 -0.04 6.97 6.79 3menD1 GLN 288 HE22 -0.29 -0.06 -0.03 -0.04 7.69 7.27 3menD1 SER 289 H 0.08 0.45 -0.39 -0.55 8.46 8.06 3menD1 SER 289 HA 0.04 0.01 0.37 -0.75 4.49 4.16 3menD1 SER 289 HB2 0.03 -0.06 -0.04 -0.04 3.95 3.84 3menD1 SER 289 HB3 -0.03 0.17 0.02 -0.04 3.93 4.04 3menD1 GLN 290 H -0.08 0.11 0.20 -0.55 8.47 8.15 3menD1 GLN 290 HA -0.13 0.21 0.86 -0.75 4.36 4.55 3menD1 GLN 290 HB2 -0.30 0.02 0.14 -0.04 2.15 1.96 3menD1 GLN 290 HB3 -0.20 -0.14 0.33 -0.04 2.02 1.97 3menD1 GLN 290 HG2 -0.40 0.12 -0.32 -0.04 2.40 1.76 3menD1 GLN 290 HG3 -1.33 0.03 0.01 -0.04 2.39 1.05 3menD1 GLN 290 HE21 -0.28 -0.02 0.01 -0.04 6.97 6.64 3menD1 GLN 290 HE22 -0.30 0.01 -0.04 -0.04 7.69 7.33 3menD1 VAL 291 H -0.09 0.24 0.03 -0.55 8.24 7.87 3menD1 VAL 291 HA -0.07 0.32 0.62 -0.75 4.13 4.24 3menD1 VAL 291 HB -0.05 0.12 -0.16 -0.04 2.12 1.98 3menD1 VAL 291 HG13 -0.17 -0.01 -0.04 -0.04 0.97 0.72 3menD1 VAL 291 HG23 -0.07 -0.02 -0.22 -0.04 0.95 0.60 3menD1 ALA 292 H -0.08 0.38 -0.00 -0.55 8.40 8.16 3menD1 ALA 292 HA -0.13 0.13 0.52 -0.75 4.34 4.10 3menD1 ALA 292 HB3 -0.06 -0.03 0.14 -0.04 1.41 1.41 3menD1 VAL 293 H -0.21 0.65 -0.10 -0.55 8.24 8.03 3menD1 VAL 293 HA -0.16 0.02 0.57 -0.75 4.13 3.81 3menD1 VAL 293 HB -0.45 0.25 -0.14 -0.04 2.12 1.75 3menD1 VAL 293 HG13 -0.73 -0.04 -0.23 -0.04 0.97 -0.06 3menD1 VAL 293 HG23 -0.95 0.01 -0.09 -0.04 0.95 -0.12 3menD1 THR 294 H -0.02 0.12 0.25 -0.55 8.28 8.07 3menD1 THR 294 HA 0.17 0.19 0.84 -0.75 4.39 4.83 3menD1 THR 294 HB 0.10 -0.04 0.16 -0.04 4.32 4.51 3menD1 THR 294 HG23 0.01 0.08 0.01 -0.04 1.22 1.27 3menD1 THR 295 H 0.29 0.21 0.18 -0.55 8.28 8.42 3menD1 THR 295 HA 0.38 0.10 0.38 -0.75 4.39 4.50 3menD1 THR 295 HB 0.14 0.01 0.12 -0.04 4.32 4.55 3menD1 THR 295 HG23 0.06 0.04 -0.10 -0.04 1.22 1.18 3menD1 ASP 296 H 0.11 0.04 -0.13 -0.55 8.40 7.88 3menD1 ASP 296 HA 0.09 0.19 0.59 -0.75 4.63 4.75 3menD1 ASP 296 HB2 0.05 -0.09 0.06 -0.04 2.71 2.69 3menD1 ASP 296 HB3 0.03 0.08 -0.08 -0.04 2.70 2.69 3menD1 GLY 297 H 0.09 -0.05 -0.27 -0.55 8.43 7.65 3menD1 GLY 297 HA2 0.16 0.07 0.42 -0.51 4.01 4.16 3menD1 GLY 297 HA3 0.14 -0.04 0.31 -0.51 4.01 3.91 3menD1 PHE 298 H 0.17 0.29 -0.34 -0.55 8.34 7.91 3menD1 PHE 298 HA 0.29 0.01 0.32 -0.75 4.62 4.48 3menD1 PHE 298 HB2 0.15 0.16 0.14 -0.04 3.15 3.56 3menD1 PHE 298 HB3 0.28 0.06 -0.01 -0.04 3.06 3.35 3menD1 PHE 298 HD2 0.12 0.00 -0.05 -0.04 7.28 7.31 3menD1 PHE 298 HE2 0.02 0.02 -0.06 -0.04 7.38 7.31 3menD1 PHE 298 HZ 0.17 -0.03 0.04 -0.04 7.32 7.45 3menD1 GLY 299 H 0.24 0.26 -0.22 -0.55 8.43 8.16 3menD1 GLY 299 HA2 0.11 0.27 0.34 -0.51 4.01 4.22 3menD1 GLY 299 HA3 0.11 0.04 0.29 -0.51 4.01 3.94 3menD1 ARG 300 H 0.11 0.41 -0.21 -0.55 8.46 8.22 3menD1 ARG 300 HA -0.00 0.05 0.44 -0.75 4.34 4.07 3menD1 ARG 300 HB2 -0.12 -0.01 0.08 -0.04 1.90 1.81 3menD1 ARG 300 HB3 -0.09 0.09 0.13 -0.04 1.80 1.88 3menD1 ARG 300 HG2 -0.46 0.01 -0.12 -0.04 1.67 1.05 3menD1 ARG 300 HG3 -0.24 0.03 0.02 -0.04 1.67 1.44 3menD1 ARG 300 HD2 -0.31 0.00 -0.03 -0.04 3.22 2.83 3menD1 ARG 300 HD3 -0.62 -0.09 -0.03 -0.04 3.22 2.45 3menD1 LEU 301 H 0.42 0.64 -0.04 -0.55 8.37 8.84 3menD1 LEU 301 HA 0.48 -0.01 0.37 -0.75 4.35 4.43 3menD1 LEU 301 HB2 0.46 -0.07 0.05 -0.04 1.64 2.03 3menD1 LEU 301 HB3 0.52 0.08 0.11 -0.04 1.64 2.31 3menD1 LEU 301 HG 0.42 0.05 -0.25 -0.04 1.64 1.81 3menD1 LEU 301 HD13 0.14 -0.01 -0.03 -0.04 0.93 0.99 3menD1 LEU 301 HD23 0.30 -0.03 -0.08 -0.04 0.89 1.04 3menD1 GLY 302 H 0.19 0.62 -0.13 -0.55 8.43 8.56 3menD1 GLY 302 HA2 -0.32 -0.06 0.35 -0.51 4.01 3.47 3menD1 GLY 302 HA3 -0.42 0.19 0.28 -0.51 4.01 3.56 3menD1 HIS 303 H 0.13 0.50 -0.17 -0.55 8.41 8.33 3menD1 HIS 303 HA -0.08 0.24 0.25 -0.75 4.63 4.29 3menD1 HIS 303 HB2 -0.03 0.01 0.13 -0.04 3.26 3.34 3menD1 HIS 303 HB3 -0.01 0.01 0.16 -0.04 3.20 3.31 3menD1 HIS 303 HD2 -0.03 0.01 0.03 -0.04 6.97 6.93 3menD1 HIS 303 HE1 -0.03 -0.02 -0.05 -0.04 7.75 7.61 3menD1 LEU 304 H 0.18 0.47 -0.25 -0.55 8.37 8.23 3menD1 LEU 304 HA 0.13 0.02 0.35 -0.75 4.35 4.10 3menD1 LEU 304 HB2 0.18 0.08 0.12 -0.04 1.64 1.98 3menD1 LEU 304 HB3 0.11 -0.04 -0.02 -0.04 1.64 1.65 3menD1 LEU 304 HG 0.12 0.02 0.01 -0.04 1.64 1.75 3menD1 LEU 304 HD13 0.18 -0.04 -0.08 -0.04 0.93 0.96 3menD1 LEU 304 HD23 0.07 -0.01 -0.03 -0.04 0.89 0.88 3menD1 ILE 305 H 0.12 0.41 -0.22 -0.55 8.25 8.01 3menD1 ILE 305 HA 0.09 0.07 0.38 -0.75 4.18 3.97 3menD1 ILE 305 HB 0.30 0.03 0.10 -0.04 1.89 2.28 3menD1 ILE 305 HG12 0.12 -0.01 -0.09 -0.04 1.49 1.47 3menD1 ILE 305 HG13 0.17 0.07 -0.03 -0.04 1.21 1.37 3menD1 ILE 305 HG23 0.27 -0.01 -0.17 -0.04 0.93 0.98 3menD1 ILE 305 HD13 0.22 -0.04 -0.11 -0.04 0.88 0.90 3menD1 GLY 306 H -0.06 0.59 0.14 -0.55 8.43 8.55 3menD1 GLY 306 HA2 -0.78 -0.00 0.52 -0.51 4.01 3.24 3menD1 GLY 306 HA3 -0.80 0.22 0.41 -0.51 4.01 3.33 3menD1 ALA 307 H -0.19 0.41 -0.44 -0.55 8.40 7.64 3menD1 ALA 307 HA -0.19 0.02 0.37 -0.75 4.34 3.79 3menD1 ALA 307 HB3 -0.16 0.00 0.08 -0.04 1.41 1.30 3menD1 LEU 308 H -0.05 0.43 -0.47 -0.55 8.37 7.74 3menD1 LEU 308 HA -0.01 0.01 0.49 -0.75 4.35 4.09 3menD1 LEU 308 HB2 0.03 0.08 0.06 -0.04 1.64 1.76 3menD1 LEU 308 HB3 0.03 -0.04 -0.02 -0.04 1.64 1.57 3menD1 LEU 308 HG 0.02 0.17 0.13 -0.04 1.64 1.92 3menD1 LEU 308 HD13 0.06 -0.04 -0.02 -0.04 0.93 0.88 3menD1 LEU 308 HD23 0.02 -0.03 -0.03 -0.04 0.89 0.81 3menD1 ARG 309 H -0.08 0.37 -0.23 -0.55 8.46 7.97 3menD1 ARG 309 HA -0.06 0.06 0.30 -0.75 4.34 3.89 3menD1 ARG 309 HB2 -0.02 0.15 -0.06 -0.04 1.90 1.92 3menD1 ARG 309 HB3 -0.03 -0.08 0.17 -0.04 1.80 1.82 3menD1 ARG 309 HG2 -0.08 -0.01 -0.00 -0.04 1.67 1.53 3menD1 ARG 309 HG3 -0.08 0.14 -0.29 -0.04 1.67 1.40 3menD1 ARG 309 HD2 -0.05 -0.06 -0.02 -0.04 3.22 3.05 3menD1 ARG 309 HD3 -0.03 0.00 -0.05 -0.04 3.22 3.10 3menD1 LEU 310 H 0.03 0.04 -0.09 -0.55 8.37 7.80 3menD1 LEU 310 HA 0.04 0.24 0.73 -0.75 4.35 4.60 3menD1 LEU 310 HB2 0.07 -0.13 -0.16 -0.04 1.64 1.38 3menD1 LEU 310 HB3 0.05 0.09 -0.16 -0.04 1.64 1.58 3menD1 LEU 310 HG 0.04 -0.02 -0.34 -0.04 1.64 1.27 3menD1 LEU 310 HD13 0.06 -0.04 -0.18 -0.04 0.93 0.73 3menD1 LEU 310 HD23 0.04 0.05 -0.14 -0.04 0.89 0.79 3menD1 PRO 311 HA 0.08 0.34 0.77 -0.51 4.44 5.11 3menD1 PRO 311 HB2 0.01 -0.12 0.17 -0.04 2.28 2.30 3menD1 PRO 311 HB3 0.07 0.10 0.09 -0.04 2.02 2.24 3menD1 PRO 311 HG2 0.13 0.10 0.18 -0.04 2.03 2.39 3menD1 PRO 311 HG3 0.08 0.02 0.11 -0.04 2.03 2.20 3menD1 PRO 311 HD2 0.06 0.16 0.21 -0.04 3.68 4.07 3menD1 PRO 311 HD3 0.06 0.15 0.23 -0.04 3.65 4.04 3menD1 THR 312 H 0.10 0.47 0.29 -0.55 8.28 8.59 3menD1 THR 312 HA 0.07 0.28 0.95 -0.75 4.39 4.94 3menD1 THR 312 HB 0.28 -0.02 0.18 -0.04 4.32 4.72 3menD1 THR 312 HG23 0.15 -0.06 -0.26 -0.04 1.22 1.01 3menD1 VAL 313 H 0.03 0.64 0.37 -0.55 8.24 8.73 3menD1 VAL 313 HA 0.06 0.23 1.01 -0.75 4.13 4.68 3menD1 VAL 313 HB 0.01 -0.08 0.15 -0.04 2.12 2.16 3menD1 VAL 313 HG13 0.02 -0.03 -0.20 -0.04 0.97 0.72 3menD1 VAL 313 HG23 -0.00 0.04 -0.15 -0.04 0.95 0.80 3menD1 ILE 314 H 0.11 0.71 0.34 -0.55 8.25 8.87 3menD1 ILE 314 HA 0.04 0.10 0.86 -0.75 4.18 4.42 3menD1 ILE 314 HB 0.26 -0.01 0.24 -0.04 1.89 2.33 3menD1 ILE 314 HG12 -0.06 -0.03 -0.07 -0.04 1.49 1.28 3menD1 ILE 314 HG13 -0.03 0.06 -0.20 -0.04 1.21 1.00 3menD1 ILE 314 HG23 0.05 -0.03 -0.16 -0.04 0.93 0.75 3menD1 ILE 314 HD13 -0.29 0.01 -0.11 -0.04 0.88 0.46 3menD1 VAL 315 H 0.03 0.91 0.40 -0.55 8.24 9.04 3menD1 VAL 315 HA 0.07 0.20 1.02 -0.75 4.13 4.67 3menD1 VAL 315 HB 0.00 -0.07 0.08 -0.04 2.12 2.10 3menD1 VAL 315 HG13 0.00 -0.03 -0.17 -0.04 0.97 0.74 3menD1 VAL 315 HG23 0.02 0.04 -0.21 -0.04 0.95 0.75 3menD1 GLN 316 H 0.05 0.51 0.39 -0.55 8.47 8.87 3menD1 GLN 316 HA 0.02 0.09 0.58 -0.75 4.36 4.30 3menD1 GLN 316 HB2 0.15 0.01 0.22 -0.04 2.15 2.49 3menD1 GLN 316 HB3 0.03 0.01 0.34 -0.04 2.02 2.36 3menD1 GLN 316 HG2 0.10 -0.01 0.00 -0.04 2.40 2.46 3menD1 GLN 316 HG3 0.05 0.17 -0.11 -0.04 2.39 2.46 3menD1 GLN 316 HE21 -0.05 -0.17 0.00 -0.04 6.97 6.71 3menD1 GLN 316 HE22 0.00 0.16 -0.02 -0.04 7.69 7.80 3menD1 GLU 317 H -0.12 0.60 0.24 -0.55 8.60 8.78 3menD1 GLU 317 HA -0.06 0.04 0.85 -0.75 4.29 4.36 3menD1 GLU 317 HB2 -0.25 -0.03 -0.06 -0.04 2.09 1.70 3menD1 GLU 317 HB3 -0.44 -0.10 0.15 -0.04 1.99 1.55 3menD1 GLU 317 HG2 -0.15 0.21 -0.28 -0.04 2.34 2.08 3menD1 GLU 317 HG3 -0.33 0.01 -0.13 -0.04 2.34 1.84 3menD1 GLY 318 H -0.10 -0.01 0.12 -0.55 8.43 7.90 3menD1 GLY 318 HA2 -0.14 0.23 0.39 -0.51 4.01 3.99 3menD1 GLY 318 HA3 0.02 -0.07 0.40 -0.51 4.01 3.86 3menD1 GLY 319 H -0.97 0.13 0.09 -0.55 8.43 7.14 3menD1 GLY 319 HA2 -0.05 -0.10 0.31 -0.51 4.01 3.67 3menD1 GLY 319 HA3 -0.01 0.19 0.79 -0.51 4.01 4.47 3menD1 TYR 320 H 0.13 -0.00 0.15 -0.55 8.29 8.02 3menD1 TYR 320 HA 0.07 0.31 0.65 -0.75 4.56 4.82 3menD1 TYR 320 HB2 0.12 -0.04 0.05 -0.04 3.06 3.15 3menD1 TYR 320 HB3 0.04 0.14 0.11 -0.04 2.98 3.23 3menD1 TYR 320 HD2 0.09 0.11 -0.10 -0.04 7.15 7.21 3menD1 TYR 320 HE2 0.17 0.07 -0.04 -0.04 6.85 7.01 3menD1 HIS 321 H 0.25 -0.06 0.05 -0.55 8.41 8.11 3menD1 HIS 321 HA 0.10 0.20 0.74 -0.75 4.63 4.91 3menD1 HIS 321 HB2 0.19 -0.02 0.10 -0.04 3.26 3.50 3menD1 HIS 321 HB3 0.10 -0.09 0.14 -0.04 3.20 3.31 3menD1 HIS 321 HD2 0.09 0.07 0.10 -0.04 6.97 7.19 3menD1 HIS 321 HE1 0.17 0.05 -0.07 -0.04 7.75 7.86 3menD1 ILE 322 H -0.02 0.35 0.17 -0.55 8.25 8.20 3menD1 ILE 322 HA -0.04 0.08 0.20 -0.75 4.18 3.66 3menD1 ILE 322 HB -0.06 -0.00 0.14 -0.04 1.89 1.93 3menD1 ILE 322 HG12 0.02 0.13 0.12 -0.04 1.49 1.71 3menD1 ILE 322 HG13 -0.01 0.03 0.04 -0.04 1.21 1.23 3menD1 ILE 322 HG23 -0.05 0.02 -0.11 -0.04 0.93 0.75 3menD1 ILE 322 HD13 0.00 -0.01 -0.11 -0.04 0.88 0.73 3menD1 GLU 323 H -0.36 0.07 -0.25 -0.55 8.60 7.53 3menD1 GLU 323 HA -0.12 0.16 0.28 -0.75 4.29 3.86 3menD1 SER 324 H -0.14 0.28 -0.33 -0.55 8.46 7.72 3menD1 SER 324 HA -0.10 0.23 0.94 -0.75 4.49 4.81 3menD1 SER 324 HB2 -0.32 -0.03 0.06 -0.04 3.95 3.62 3menD1 SER 324 HB3 0.27 0.03 -0.08 -0.04 3.93 4.11 3menD1 LEU 325 H -0.14 0.35 -0.07 -0.55 8.37 7.96 3menD1 LEU 325 HA -0.46 -0.03 0.29 -0.75 4.35 3.39 3menD1 LEU 325 HB2 -0.15 0.14 0.09 -0.04 1.64 1.69 3menD1 LEU 325 HB3 -0.22 0.06 -0.13 -0.04 1.64 1.31 3menD1 LEU 325 HG -0.09 -0.00 -0.17 -0.04 1.64 1.34 3menD1 LEU 325 HD13 -0.06 0.07 -0.01 -0.04 0.93 0.89 3menD1 LEU 325 HD23 -0.18 0.02 -0.04 -0.04 0.89 0.64 3menD1 GLU 326 H -0.17 0.16 -0.33 -0.55 8.60 7.72 3menD1 GLU 326 HA -0.18 0.13 0.26 -0.75 4.29 3.75 3menD1 GLU 326 HB2 -0.11 -0.00 0.07 -0.04 2.09 2.01 3menD1 GLU 326 HB3 -0.10 0.01 -0.01 -0.04 1.99 1.86 3menD1 GLU 326 HG2 -0.10 -0.04 0.03 -0.04 2.34 2.19 3menD1 GLU 326 HG3 -0.09 0.21 0.06 -0.04 2.34 2.47 3menD1 ALA 327 H -0.15 0.14 -0.11 -0.55 8.40 7.73 3menD1 ALA 327 HA -0.09 0.12 0.38 -0.75 4.34 4.00 3menD1 ALA 327 HB3 -0.07 0.01 0.08 -0.04 1.41 1.38 3menD1 ASN 328 H -0.34 0.52 -0.27 -0.55 8.53 7.90 3menD1 ASN 328 HA -0.16 0.03 0.51 -0.75 4.76 4.37 3menD1 ASN 328 HB2 -0.75 0.10 0.04 -0.04 2.88 2.23 3menD1 ASN 328 HB3 -1.07 -0.03 -0.01 -0.04 2.79 1.64 3menD1 ASN 328 HD21 -1.67 -0.09 -0.06 -0.04 7.03 5.17 3menD1 ASN 328 HD22 -0.52 -0.02 -0.18 -0.04 7.74 6.97 3menD1 ALA 329 H -0.56 0.57 -0.07 -0.55 8.40 7.80 3menD1 ALA 329 HA -0.08 -0.01 0.38 -0.75 4.34 3.88 3menD1 ALA 329 HB3 -0.15 0.03 0.07 -0.04 1.41 1.32 3menD1 ARG 330 H -0.08 0.54 -0.02 -0.55 8.46 8.35 3menD1 ARG 330 HA 0.05 0.08 0.41 -0.75 4.34 4.13 3menD1 SER 331 H 0.00 0.40 -0.44 -0.55 8.46 7.87 3menD1 SER 331 HA 0.07 0.05 0.47 -0.75 4.49 4.33 3menD1 SER 331 HB2 0.07 -0.00 0.14 -0.04 3.95 4.12 3menD1 SER 331 HB3 0.15 0.05 0.21 -0.04 3.93 4.31 3menD1 PHE 332 H 0.18 0.53 -0.06 -0.55 8.34 8.44 3menD1 PHE 332 HA 0.11 0.06 0.14 -0.75 4.62 4.17 3menD1 PHE 332 HB2 0.04 -0.09 0.04 -0.04 3.15 3.10 3menD1 PHE 332 HB3 -0.27 0.10 0.14 -0.04 3.06 2.99 3menD1 PHE 332 HD2 -0.89 0.03 -0.12 -0.04 7.28 6.26 3menD1 PHE 332 HE2 -0.40 0.02 -0.17 -0.04 7.38 6.79 3menD1 PHE 332 HZ -0.16 0.05 -0.11 -0.04 7.32 7.06 3menD1 PHE 333 H 0.18 0.75 -0.06 -0.55 8.34 8.65 3menD1 PHE 333 HA 0.01 0.02 0.40 -0.75 4.62 4.30 3menD1 PHE 333 HB2 0.05 0.05 0.03 -0.04 3.15 3.23 3menD1 PHE 333 HB3 0.30 0.05 -0.05 -0.04 3.06 3.32 3menD1 PHE 333 HD2 0.05 0.05 -0.13 -0.04 7.28 7.21 3menD1 PHE 333 HE2 -0.30 -0.03 -0.11 -0.04 7.38 6.91 3menD1 PHE 333 HZ -1.43 -0.05 -0.11 -0.04 7.32 5.69 3menD1 GLY 334 H 0.15 0.53 -0.14 -0.55 8.43 8.42 3menD1 GLY 334 HA2 0.11 0.04 0.43 -0.51 4.01 4.08 3menD1 GLY 334 HA3 0.08 0.03 0.30 -0.51 4.01 3.91 3menD1 GLY 335 H 0.03 0.44 -0.24 -0.55 8.43 8.12 3menD1 GLY 335 HA2 0.07 -0.00 0.48 -0.51 4.01 4.04 3menD1 GLY 335 HA3 0.03 0.14 0.40 -0.51 4.01 4.07 3menD1 PHE 336 H -0.08 0.46 -0.07 -0.55 8.34 8.10 3menD1 PHE 336 HA -0.19 0.07 0.30 -0.75 4.62 4.05 3menD1 PHE 336 HB2 -0.69 -0.06 0.08 -0.04 3.15 2.45 3menD1 PHE 336 HB3 -0.02 0.09 0.10 -0.04 3.06 3.18 3menD1 PHE 336 HD2 -0.04 -0.00 -0.08 -0.04 7.28 7.12 3menD1 PHE 336 HE2 0.06 0.01 -0.14 -0.04 7.38 7.27 3menD1 PHE 336 HZ 0.06 0.10 -0.03 -0.04 7.32 7.41 3menD1 GLY 337 H 0.14 0.49 -0.27 -0.55 8.43 8.24 3menD1 GLY 337 HA2 -0.02 0.08 0.39 -0.51 4.01 3.96 3menD1 GLY 337 HA3 0.10 -0.00 0.28 -0.51 4.01 3.89 3menD1 ALA 338 H -0.12 0.34 -0.72 -0.55 8.40 7.35 3menD1 ALA 338 HA -0.01 0.14 0.42 -0.75 4.34 4.14 3menD1 ALA 338 HB3 0.04 0.03 0.02 -0.04 1.41 1.46