============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. TYR 4 0.840 33.842 10.555 33.820 -99.200 -91.000 PHE 8 1.000 34.275 9.456 39.483 -99.200 -91.000 TRP 18 1.040 29.363 5.684 41.676 -99.200 -91.000 TRP6 18 1.020 29.512 8.028 41.698 -99.200 -91.000 TYR 21 0.840 24.679 9.805 41.610 -99.200 -91.000 HIS 23 0.900 23.958 0.608 37.560 -99.200 -91.000 HIS 24 0.900 16.789 6.261 42.803 -99.200 -91.000 PHE 26 1.000 14.137 10.754 37.869 -99.200 -91.000 PHE 40 1.000 12.628 14.503 31.975 -99.200 -91.000 HIS 42 0.900 9.104 16.820 41.856 -99.200 -91.000 TYR 43 0.840 15.869 15.365 37.043 -99.200 -91.000 TYR 48 0.840 15.246 27.995 37.237 -99.200 -91.000 PHE 50 1.000 21.953 20.111 42.036 -99.200 -91.000 HIS 53 0.900 20.436 27.662 45.505 -99.200 -91.000 PHE 54 1.000 26.920 21.164 40.632 -99.200 -91.000 TRP 58 1.040 31.083 23.396 39.530 -99.200 -91.000 TRP6 58 1.020 33.348 22.746 39.340 -99.200 -91.000 HIS 68 0.900 45.276 32.471 34.588 -99.200 -91.000 HIS 87 0.900 16.762 22.575 33.677 -99.200 -91.000 PHE 102 1.000 12.438 33.255 36.166 -99.200 -91.000 TYR 113 0.840 23.542 16.886 45.753 -99.200 -91.000 PHE 116 1.000 27.659 17.616 52.221 -99.200 -91.000 TYR 122 0.840 30.140 30.529 51.258 -99.200 -91.000 TYR 139 0.840 22.812 14.256 36.773 -99.200 -91.000 TYR 155 0.840 11.842 10.343 30.105 -99.200 -91.000 TRP 158 1.040 18.464 13.844 32.035 -99.200 -91.000 TRP6 158 1.020 19.958 12.097 32.566 -99.200 -91.000 TYR 162 0.840 23.042 15.700 31.999 -99.200 -91.000 TYR 167 0.840 27.983 16.286 32.021 -99.200 -91.000 PHE 190 1.000 45.558 11.754 45.202 -99.200 -91.000 TRP 196 1.040 41.941 9.164 50.016 -99.200 -91.000 TRP6 196 1.020 41.394 10.292 48.047 -99.200 -91.000 PHE 203 1.000 32.750 10.737 45.199 -99.200 -91.000 HIS 204 0.900 28.922 7.162 51.900 -99.200 -91.000 PHE 213 1.000 17.725 16.784 42.636 -99.200 -91.000 TRP 214 1.040 19.178 9.651 40.726 -99.200 -91.000 TRP6 214 1.020 18.847 11.074 38.869 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3mvuA1 SER 2 HA 0.02 -0.00 0.19 -0.75 4.49 3.94 3mvuA1 SER 2 HB2 0.02 0.01 -0.10 -0.04 3.95 3.83 3mvuA1 SER 2 HB3 0.01 -0.00 0.02 -0.04 3.93 3.92 3mvuA1 GLU 3 H 0.01 0.17 -0.04 -0.55 8.60 8.19 3mvuA1 GLU 3 HA 0.02 0.19 0.74 -0.75 4.29 4.49 3mvuA1 GLU 3 HB2 0.02 -0.02 0.07 -0.04 2.09 2.12 3mvuA1 GLU 3 HB3 0.05 -0.03 0.05 -0.04 1.99 2.02 3mvuA1 GLU 3 HG2 0.02 0.06 -0.07 -0.04 2.34 2.31 3mvuA1 GLU 3 HG3 0.02 0.01 -0.43 -0.04 2.34 1.90 3mvuA1 PRO 4 HA -0.04 0.08 0.08 -0.51 4.44 4.05 3mvuA1 PRO 4 HB2 -0.26 0.03 -0.01 -0.04 2.28 2.00 3mvuA1 PRO 4 HB3 -0.13 0.05 -0.02 -0.04 2.02 1.88 3mvuA1 PRO 4 HG2 -1.53 0.02 -0.10 -0.04 2.03 0.38 3mvuA1 PRO 4 HG3 -0.35 0.09 -0.06 -0.04 2.03 1.66 3mvuA1 PRO 4 HD2 -0.17 0.07 0.07 -0.04 3.68 3.61 3mvuA1 PRO 4 HD3 -0.10 0.37 -0.21 -0.04 3.65 3.66 3mvuA1 TYR 5 H 0.05 0.13 -0.41 -0.55 8.29 7.51 3mvuA1 TYR 5 HA 0.03 0.23 0.88 -0.75 4.56 4.94 3mvuA1 TYR 5 HB2 -0.10 0.00 -0.02 -0.04 3.06 2.90 3mvuA1 TYR 5 HB3 -0.13 0.03 0.10 -0.04 2.98 2.94 3mvuA1 TYR 5 HD2 -0.24 0.08 -0.26 -0.04 7.15 6.69 3mvuA1 TYR 5 HE2 0.08 0.00 -0.13 -0.04 6.85 6.76 3mvuA1 GLY 6 H 0.14 0.28 -0.19 -0.55 8.43 8.11 3mvuA1 GLY 6 HA2 0.12 0.06 0.28 -0.51 4.01 3.96 3mvuA1 GLY 6 HA3 0.16 0.14 0.47 -0.51 4.01 4.27 3mvuA1 LYS 7 H 0.13 0.15 0.16 -0.55 8.42 8.31 3mvuA1 LYS 7 HA 0.09 0.14 0.30 -0.75 4.32 4.09 3mvuA1 LYS 7 HB2 0.08 0.04 0.12 -0.04 1.87 2.07 3mvuA1 LYS 7 HB3 0.18 -0.03 0.17 -0.04 1.79 2.07 3mvuA1 LYS 7 HG2 0.02 0.03 0.01 -0.04 1.46 1.47 3mvuA1 LYS 7 HG3 0.10 -0.01 -0.19 -0.04 1.46 1.32 3mvuA1 LYS 7 HD2 0.01 -0.01 0.03 -0.04 1.69 1.67 3mvuA1 LYS 7 HD3 0.01 0.02 0.02 -0.04 1.68 1.68 3mvuA1 LYS 7 HE2 -0.11 0.01 -0.00 -0.04 2.99 2.85 3mvuA1 LYS 7 HE3 -0.13 -0.01 -0.02 -0.04 2.99 2.79 3mvuA1 ALA 8 H 0.18 0.09 0.01 -0.55 8.40 8.13 3mvuA1 ALA 8 HA 0.35 0.05 0.22 -0.75 4.34 4.20 3mvuA1 ALA 8 HB3 0.10 0.02 -0.03 -0.04 1.41 1.46 3mvuA1 PHE 9 H 0.30 0.10 -0.32 -0.55 8.34 7.86 3mvuA1 PHE 9 HA -0.01 0.08 0.35 -0.75 4.62 4.28 3mvuA1 PHE 9 HB2 0.17 -0.01 0.03 -0.04 3.15 3.30 3mvuA1 PHE 9 HB3 0.15 0.09 -0.12 -0.04 3.06 3.13 3mvuA1 PHE 9 HD2 0.24 -0.05 -0.15 -0.04 7.28 7.28 3mvuA1 PHE 9 HE2 0.20 0.01 -0.09 -0.04 7.38 7.46 3mvuA1 PHE 9 HZ 0.20 -0.00 -0.05 -0.04 7.32 7.44 3mvuA1 SER 10 H 0.11 0.30 -0.33 -0.55 8.46 7.99 3mvuA1 SER 10 HA -0.33 0.02 0.29 -0.75 4.49 3.71 3mvuA1 SER 10 HB2 0.02 0.07 0.11 -0.04 3.95 4.12 3mvuA1 SER 10 HB3 -0.04 -0.05 -0.03 -0.04 3.93 3.77 3mvuA1 LEU 11 H 0.03 0.42 -0.25 -0.55 8.37 8.02 3mvuA1 LEU 11 HA 0.01 0.01 0.33 -0.75 4.35 3.95 3mvuA1 LEU 11 HB2 0.36 0.14 0.12 -0.04 1.64 2.22 3mvuA1 LEU 11 HB3 0.39 -0.07 0.09 -0.04 1.64 2.01 3mvuA1 LEU 11 HG 0.04 0.17 0.02 -0.04 1.64 1.82 3mvuA1 LEU 11 HD13 -0.20 -0.04 -0.04 -0.04 0.93 0.61 3mvuA1 LEU 11 HD23 -0.02 -0.01 -0.04 -0.04 0.89 0.78 3mvuA1 ARG 13 HA -0.64 0.00 0.29 -0.75 4.34 3.23 3mvuA1 ARG 13 HB2 -1.62 0.00 0.05 -0.04 1.90 0.30 3mvuA1 ARG 13 HB3 -0.78 0.00 0.07 -0.04 1.80 1.05 3mvuA1 ARG 13 HG2 -0.56 -0.08 -0.28 -0.04 1.67 0.71 3mvuA1 ARG 13 HG3 -1.58 0.00 -0.05 -0.04 1.67 -0.01 3mvuA1 ARG 13 HD2 -0.37 0.05 -0.04 -0.04 3.22 2.82 3mvuA1 ARG 13 HD3 -0.15 -0.03 -0.09 -0.04 3.22 2.90 3mvuA1 ALA 14 H -0.27 0.56 -0.85 -0.55 8.40 7.30 3mvuA1 ALA 14 HA -0.07 -0.02 0.40 -0.75 4.34 3.90 3mvuA1 ALA 14 HB3 -0.06 0.03 0.11 -0.04 1.41 1.45 3mvuA1 GLU 15 H -0.12 0.47 0.23 -0.55 8.60 8.64 3mvuA1 GLU 15 HA -0.01 0.09 0.61 -0.75 4.29 4.23 3mvuA1 GLU 15 HB2 -0.13 0.03 -0.02 -0.04 2.09 1.92 3mvuA1 GLU 15 HB3 -0.07 -0.05 0.08 -0.04 1.99 1.91 3mvuA1 GLU 15 HG2 0.03 0.17 0.09 -0.04 2.34 2.58 3mvuA1 GLU 15 HG3 0.01 -0.07 0.02 -0.04 2.34 2.26 3mvuA1 ALA 16 H 0.02 0.30 -0.49 -0.55 8.40 7.68 3mvuA1 ALA 16 HA 0.30 0.20 0.76 -0.75 4.34 4.83 3mvuA1 ALA 16 HB3 0.51 0.01 0.04 -0.04 1.41 1.92 3mvuA1 GLU 17 H 0.13 0.31 -0.23 -0.55 8.60 8.26 3mvuA1 GLU 17 HA 0.27 -0.24 0.60 -0.75 4.29 4.17 3mvuA1 GLU 17 HB2 0.09 0.16 0.10 -0.04 2.09 2.41 3mvuA1 GLU 17 HB3 0.13 -0.02 0.07 -0.04 1.99 2.12 3mvuA1 GLU 17 HG2 0.15 0.19 0.04 -0.04 2.34 2.69 3mvuA1 GLU 17 HG3 0.10 0.04 0.03 -0.04 2.34 2.48 3mvuA1 PRO 18 HA 0.17 0.00 0.37 -0.51 4.44 4.46 3mvuA1 PRO 18 HB2 0.09 0.01 0.07 -0.04 2.28 2.42 3mvuA1 PRO 18 HB3 0.08 0.05 0.09 -0.04 2.02 2.21 3mvuA1 PRO 18 HG2 0.10 0.03 0.00 -0.04 2.03 2.13 3mvuA1 PRO 18 HG3 0.07 0.05 0.06 -0.04 2.03 2.16 3mvuA1 PRO 18 HD2 0.11 0.14 0.41 -0.04 3.68 4.30 3mvuA1 PRO 18 HD3 0.08 0.11 0.02 -0.04 3.65 3.82 3mvuA1 ALA 19 H 0.26 0.37 -0.01 -0.55 8.40 8.47 3mvuA1 ALA 19 HA 0.13 0.02 0.44 -0.75 4.34 4.18 3mvuA1 ALA 19 HB3 0.09 0.07 0.07 -0.04 1.41 1.60 3mvuA1 TRP 20 H 0.47 0.37 -0.18 -0.55 7.97 8.09 3mvuA1 TRP 20 HA 0.32 0.09 0.38 -0.75 4.62 4.66 3mvuA1 TRP 20 HB2 0.26 0.07 -0.05 -0.04 3.23 3.47 3mvuA1 TRP 20 HB3 0.18 -0.06 -0.06 -0.04 3.23 3.26 3mvuA1 TRP 20 HD1 0.19 -0.02 -0.23 -0.04 7.22 7.11 3mvuA1 TRP 20 HE1 0.27 0.01 -0.05 -0.04 10.20 10.38 3mvuA1 TRP 20 HE3 0.37 -0.03 0.02 -0.04 7.59 7.91 3mvuA1 TRP 20 HZ2 0.54 -0.02 0.04 -0.04 7.44 7.96 3mvuA1 TRP 20 HZ3 0.13 -0.02 0.04 -0.04 7.13 7.23 3mvuA1 TRP 20 HH2 0.58 0.26 0.11 -0.04 7.19 8.10 3mvuA1 ARG 21 H 0.32 0.09 -0.25 -0.55 8.46 8.07 3mvuA1 ARG 21 HA 0.19 0.06 0.46 -0.75 4.34 4.29 3mvuA1 ARG 21 HB2 0.15 -0.03 0.06 -0.04 1.90 2.05 3mvuA1 ARG 21 HB3 0.10 0.10 0.04 -0.04 1.80 2.01 3mvuA1 ARG 21 HG2 -0.03 0.02 -0.18 -0.04 1.67 1.44 3mvuA1 ARG 21 HG3 -0.14 0.00 0.00 -0.04 1.67 1.49 3mvuA1 ARG 21 HD2 -0.03 -0.01 -0.02 -0.04 3.22 3.12 3mvuA1 ARG 21 HD3 -0.02 0.00 -0.04 -0.04 3.22 3.12 3mvuA1 ALA 22 H 0.14 0.41 -0.18 -0.55 8.40 8.22 3mvuA1 ALA 22 HA 0.10 0.03 0.37 -0.75 4.34 4.08 3mvuA1 ALA 22 HB3 0.11 0.01 0.09 -0.04 1.41 1.58 3mvuA1 TYR 23 H 0.16 0.47 -0.31 -0.55 8.29 8.06 3mvuA1 TYR 23 HA 0.21 0.01 0.57 -0.75 4.56 4.59 3mvuA1 TYR 23 HB2 -0.12 0.02 0.08 -0.04 3.06 3.00 3mvuA1 TYR 23 HB3 -0.34 0.14 0.25 -0.04 2.98 2.99 3mvuA1 TYR 23 HD2 -0.54 -0.05 -0.02 -0.04 7.15 6.50 3mvuA1 TYR 23 HE2 -0.25 0.08 -0.03 -0.04 6.85 6.61 3mvuA1 THR 24 H -0.31 0.63 0.12 -0.55 8.28 8.18 3mvuA1 THR 24 HA -0.40 0.08 0.35 -0.75 4.39 3.66 3mvuA1 THR 24 HB -0.20 -0.03 0.06 -0.04 4.32 4.10 3mvuA1 THR 24 HG23 -0.95 0.02 0.05 -0.04 1.22 0.30 3mvuA1 HIS 25 H 0.11 0.50 -0.34 -0.55 8.41 8.13 3mvuA1 HIS 25 HA -0.08 0.14 0.75 -0.75 4.63 4.69 3mvuA1 HIS 25 HB2 -0.01 0.17 0.05 -0.04 3.26 3.44 3mvuA1 HIS 25 HB3 -0.03 -0.08 0.14 -0.04 3.20 3.19 3mvuA1 HIS 25 HD2 0.02 -0.06 -0.18 -0.04 6.97 6.71 3mvuA1 HIS 25 HE1 0.03 -0.01 -0.05 -0.04 7.75 7.68 3mvuA1 HIS 26 H 0.02 0.33 -0.36 -0.55 8.41 7.86 3mvuA1 HIS 26 HA -0.01 0.10 0.45 -0.75 4.63 4.42 3mvuA1 HIS 26 HB2 0.11 0.37 0.27 -0.04 3.26 3.97 3mvuA1 HIS 26 HB3 -0.59 -0.24 0.06 -0.04 3.20 2.39 3mvuA1 HIS 26 HD2 0.19 0.13 0.12 -0.04 6.97 7.36 3mvuA1 HIS 26 HE1 0.11 0.07 -0.14 -0.04 7.75 7.75 3mvuA1 ALA 27 H -0.61 0.20 0.17 -0.55 8.40 7.62 3mvuA1 ALA 27 HA -0.14 0.09 0.43 -0.75 4.34 3.96 3mvuA1 ALA 27 HB3 -0.13 0.03 0.09 -0.04 1.41 1.35 3mvuA1 PHE 28 H 0.58 0.14 -0.24 -0.55 8.34 8.27 3mvuA1 PHE 28 HA -0.27 0.04 0.33 -0.75 4.62 3.97 3mvuA1 PHE 28 HB2 -0.15 0.09 0.03 -0.04 3.15 3.08 3mvuA1 PHE 28 HB3 -1.06 0.00 0.01 -0.04 3.06 1.97 3mvuA1 PHE 28 HD2 -0.68 0.03 -0.26 -0.04 7.28 6.33 3mvuA1 PHE 28 HE2 -0.44 0.07 -0.17 -0.04 7.38 6.79 3mvuA1 PHE 28 HZ -0.34 -0.00 -0.08 -0.04 7.32 6.86 3mvuA1 VAL 29 H -0.54 0.17 -0.33 -0.55 8.24 6.99 3mvuA1 VAL 29 HA -0.68 0.01 0.37 -0.75 4.13 3.07 3mvuA1 VAL 29 HB -0.38 0.16 -0.05 -0.04 2.12 1.80 3mvuA1 VAL 29 HG13 -0.30 0.05 -0.10 -0.04 0.97 0.58 3mvuA1 VAL 29 HG23 -0.97 -0.00 -0.01 -0.04 0.95 -0.07 3mvuA1 GLU 30 H -0.24 0.54 -0.22 -0.55 8.60 8.12 3mvuA1 GLU 30 HA -0.17 0.04 0.42 -0.75 4.29 3.83 3mvuA1 GLU 30 HB2 -0.14 0.06 0.09 -0.04 2.09 2.06 3mvuA1 GLU 30 HB3 -0.11 -0.05 0.01 -0.04 1.99 1.80 3mvuA1 GLU 30 HG2 -0.12 0.19 -0.18 -0.04 2.34 2.19 3mvuA1 GLU 30 HG3 -0.06 -0.01 -0.07 -0.04 2.34 2.15 3mvuA1 GLY 31 H -0.29 0.59 -0.21 -0.55 8.43 7.97 3mvuA1 GLY 31 HA2 -0.19 -0.05 0.43 -0.51 4.01 3.69 3mvuA1 GLY 31 HA3 -0.35 0.10 0.26 -0.51 4.01 3.50 3mvuA1 LEU 32 H -0.54 0.56 -0.11 -0.55 8.37 7.74 3mvuA1 LEU 32 HA -0.51 -0.04 0.52 -0.75 4.35 3.57 3mvuA1 LEU 32 HB2 -0.55 0.20 0.17 -0.04 1.64 1.42 3mvuA1 LEU 32 HB3 -0.49 -0.05 0.01 -0.04 1.64 1.07 3mvuA1 LEU 32 HG -0.93 0.13 0.02 -0.04 1.64 0.82 3mvuA1 LEU 32 HD13 -1.48 -0.01 -0.06 -0.04 0.93 -0.66 3mvuA1 LEU 32 HD23 -1.09 -0.03 -0.01 -0.04 0.89 -0.28 3mvuA1 LYS 33 H -0.22 0.57 -0.16 -0.55 8.42 8.05 3mvuA1 LYS 33 HA -0.05 0.03 0.35 -0.75 4.32 3.89 3mvuA1 LYS 33 HB2 -0.12 0.06 0.08 -0.04 1.87 1.85 3mvuA1 LYS 33 HB3 -0.11 0.12 0.17 -0.04 1.79 1.93 3mvuA1 LYS 33 HG2 -0.04 -0.03 -0.24 -0.04 1.46 1.10 3mvuA1 LYS 33 HG3 -0.03 -0.05 -0.19 -0.04 1.46 1.15 3mvuA1 LYS 33 HD2 -0.03 0.01 -0.15 -0.04 1.69 1.49 3mvuA1 LYS 33 HD3 -0.07 -0.01 -0.08 -0.04 1.68 1.48 3mvuA1 LYS 33 HE2 -0.06 -0.01 -0.02 -0.04 2.99 2.86 3mvuA1 LYS 33 HE3 -0.03 0.03 -0.07 -0.04 2.99 2.88 3mvuA1 ALA 34 H -0.10 0.54 -0.06 -0.55 8.40 8.23 3mvuA1 ALA 34 HA -0.04 0.04 0.66 -0.75 4.34 4.24 3mvuA1 ALA 34 HB3 -0.06 0.00 0.09 -0.04 1.41 1.40 3mvuA1 GLY 35 H -0.02 0.33 -0.54 -0.55 8.43 7.66 3mvuA1 GLY 35 HA2 0.09 -0.00 0.31 -0.51 4.01 3.90 3mvuA1 GLY 35 HA3 -0.07 -0.07 0.48 -0.51 4.01 3.84 3mvuA1 THR 36 H -0.06 0.18 -0.14 -0.55 8.28 7.71 3mvuA1 THR 36 HA -0.04 0.19 0.70 -0.75 4.39 4.48 3mvuA1 THR 36 HB -0.06 -0.03 0.05 -0.04 4.32 4.23 3mvuA1 THR 36 HG23 -0.05 0.03 -0.11 -0.04 1.22 1.05 3mvuA1 LEU 37 H -0.11 0.27 -0.09 -0.55 8.37 7.89 3mvuA1 LEU 37 HA -0.22 0.09 0.47 -0.75 4.35 3.94 3mvuA1 LEU 37 HB2 -0.59 -0.10 -0.12 -0.04 1.64 0.79 3mvuA1 LEU 37 HB3 -0.54 -0.01 -0.16 -0.04 1.64 0.88 3mvuA1 LEU 37 HG -0.36 0.08 -0.28 -0.04 1.64 1.04 3mvuA1 LEU 37 HD13 -0.80 0.02 -0.03 -0.04 0.93 0.08 3mvuA1 LEU 37 HD23 -1.12 0.00 -0.14 -0.04 0.89 -0.41 3mvuA1 PRO 38 HA 0.01 0.14 0.45 -0.51 4.44 4.53 3mvuA1 PRO 38 HB2 0.02 -0.18 0.07 -0.04 2.28 2.14 3mvuA1 PRO 38 HB3 0.00 0.05 0.14 -0.04 2.02 2.18 3mvuA1 PRO 38 HG2 -0.02 0.07 0.13 -0.04 2.03 2.17 3mvuA1 PRO 38 HG3 -0.03 0.12 0.13 -0.04 2.03 2.21 3mvuA1 PRO 38 HD2 -0.10 0.07 0.21 -0.04 3.68 3.82 3mvuA1 PRO 38 HD3 -0.10 0.21 0.28 -0.04 3.65 4.01 3mvuA1 ARG 39 H 0.06 0.20 0.19 -0.55 8.46 8.35 3mvuA1 ARG 39 HA 0.22 0.00 0.37 -0.75 4.34 4.17 3mvuA1 ARG 39 HB2 0.06 0.00 0.16 -0.04 1.90 2.08 3mvuA1 ARG 39 HB3 0.07 -0.05 0.14 -0.04 1.80 1.92 3mvuA1 ARG 39 HG2 0.13 -0.02 -0.16 -0.04 1.67 1.58 3mvuA1 ARG 39 HG3 0.14 0.00 0.06 -0.04 1.67 1.83 3mvuA1 ARG 39 HD2 0.06 0.00 0.02 -0.04 3.22 3.26 3mvuA1 ARG 39 HD3 0.04 0.01 0.04 -0.04 3.22 3.26 3mvuA1 GLU 40 H 0.07 0.12 -0.13 -0.55 8.60 8.12 3mvuA1 GLU 40 HA 0.10 0.09 0.39 -0.75 4.29 4.11 3mvuA1 GLU 40 HB2 0.05 0.01 0.09 -0.04 2.09 2.20 3mvuA1 GLU 40 HB3 0.05 0.01 0.04 -0.04 1.99 2.05 3mvuA1 ALA 41 H 0.09 0.12 -0.30 -0.55 8.40 7.76 3mvuA1 ALA 41 HA 0.23 0.12 0.54 -0.75 4.34 4.48 3mvuA1 ALA 41 HB3 0.07 0.07 0.09 -0.04 1.41 1.59 3mvuA1 PHE 42 H 0.22 0.42 -0.12 -0.55 8.34 8.32 3mvuA1 PHE 42 HA 0.19 0.05 0.40 -0.75 4.62 4.50 3mvuA1 PHE 42 HB2 -0.14 0.03 -0.02 -0.04 3.15 2.99 3mvuA1 PHE 42 HB3 0.16 0.03 0.11 -0.04 3.06 3.32 3mvuA1 PHE 42 HD2 -0.04 0.02 -0.06 -0.04 7.28 7.17 3mvuA1 PHE 42 HE2 0.04 0.01 -0.03 -0.04 7.38 7.36 3mvuA1 PHE 42 HZ 0.46 -0.04 -0.02 -0.04 7.32 7.69 3mvuA1 LEU 43 H 0.24 0.64 -0.06 -0.55 8.37 8.65 3mvuA1 LEU 43 HA 0.02 0.02 0.41 -0.75 4.35 4.05 3mvuA1 LEU 43 HB2 0.13 0.05 0.12 -0.04 1.64 1.90 3mvuA1 LEU 43 HB3 0.09 -0.03 -0.00 -0.04 1.64 1.65 3mvuA1 LEU 43 HG 0.20 0.08 0.06 -0.04 1.64 1.95 3mvuA1 LEU 43 HD13 0.09 -0.00 0.02 -0.04 0.93 0.99 3mvuA1 LEU 43 HD23 0.16 -0.01 0.01 -0.04 0.89 1.00 3mvuA1 HIS 44 H 0.24 0.53 -0.12 -0.55 8.41 8.51 3mvuA1 HIS 44 HA 0.05 -0.03 0.58 -0.75 4.63 4.48 3mvuA1 HIS 44 HB2 0.06 -0.07 0.16 -0.04 3.26 3.38 3mvuA1 HIS 44 HB3 0.11 0.20 0.28 -0.04 3.20 3.75 3mvuA1 HIS 44 HD2 0.11 0.32 -0.01 -0.04 6.97 7.35 3mvuA1 HIS 44 HE1 -0.02 -0.06 -0.01 -0.04 7.75 7.62 3mvuA1 TYR 45 H 0.25 0.64 -0.12 -0.55 8.29 8.50 3mvuA1 TYR 45 HA -0.26 0.00 0.48 -0.75 4.56 4.02 3mvuA1 TYR 45 HB2 0.08 0.04 0.14 -0.04 3.06 3.28 3mvuA1 TYR 45 HB3 0.18 0.13 0.24 -0.04 2.98 3.50 3mvuA1 TYR 45 HD2 -0.12 0.08 -0.01 -0.04 7.15 7.06 3mvuA1 TYR 45 HE2 0.30 -0.02 -0.06 -0.04 6.85 7.04 3mvuA1 LEU 46 H -0.07 0.56 -0.13 -0.55 8.37 8.18 3mvuA1 LEU 46 HA -0.16 -0.00 0.36 -0.75 4.35 3.80 3mvuA1 LEU 46 HB2 -0.10 0.13 0.18 -0.04 1.64 1.81 3mvuA1 LEU 46 HB3 -0.13 -0.06 -0.06 -0.04 1.64 1.36 3mvuA1 LEU 46 HG -0.77 0.15 -0.01 -0.04 1.64 0.97 3mvuA1 LEU 46 HD13 -0.02 -0.02 -0.10 -0.04 0.93 0.74 3mvuA1 LEU 46 HD23 -0.02 -0.02 -0.02 -0.04 0.89 0.78 3mvuA1 GLN 47 H 0.00 0.55 -0.10 -0.55 8.47 8.38 3mvuA1 GLN 47 HA 0.13 0.01 0.49 -0.75 4.36 4.25 3mvuA1 GLN 47 HB2 0.05 0.08 0.16 -0.04 2.15 2.40 3mvuA1 GLN 47 HB3 0.06 0.07 0.15 -0.04 2.02 2.26 3mvuA1 GLN 47 HG2 0.11 -0.01 -0.07 -0.04 2.40 2.38 3mvuA1 GLN 47 HG3 0.07 -0.03 0.07 -0.04 2.39 2.46 3mvuA1 GLN 47 HE21 0.04 -0.04 -0.16 -0.04 6.97 6.76 3mvuA1 GLN 47 HE22 0.07 0.08 -0.08 -0.04 7.69 7.72 3mvuA1 GLN 48 H -0.08 0.62 -0.05 -0.55 8.47 8.41 3mvuA1 GLN 48 HA 0.05 -0.01 0.47 -0.75 4.36 4.12 3mvuA1 GLN 48 HB2 -0.27 0.18 0.17 -0.04 2.15 2.19 3mvuA1 GLN 48 HB3 -0.14 -0.12 0.07 -0.04 2.02 1.79 3mvuA1 GLN 48 HG2 -0.21 0.14 0.11 -0.04 2.40 2.40 3mvuA1 GLN 48 HG3 -0.40 0.01 0.04 -0.04 2.39 1.99 3mvuA1 GLN 48 HE21 0.08 0.55 0.11 -0.04 6.97 7.67 3mvuA1 GLN 48 HE22 0.10 -0.01 0.02 -0.04 7.69 7.77 3mvuA1 ASP 49 H -0.11 0.68 -0.18 -0.55 8.40 8.24 3mvuA1 ASP 49 HA 0.01 -0.05 0.42 -0.75 4.63 4.26 3mvuA1 ASP 49 HB2 -0.62 0.17 0.12 -0.04 2.71 2.33 3mvuA1 ASP 49 HB3 -0.11 0.07 0.09 -0.04 2.70 2.71 3mvuA1 TYR 50 H 0.20 0.44 -0.36 -0.55 8.29 8.02 3mvuA1 TYR 50 HA -0.35 -0.01 0.39 -0.75 4.56 3.84 3mvuA1 TYR 50 HB2 0.30 -0.04 0.06 -0.04 3.06 3.34 3mvuA1 TYR 50 HB3 0.12 0.25 0.21 -0.04 2.98 3.52 3mvuA1 TYR 50 HD2 0.12 0.03 -0.04 -0.04 7.15 7.22 3mvuA1 TYR 50 HE2 0.16 0.05 -0.08 -0.04 6.85 6.94 3mvuA1 VAL 51 H 0.10 0.39 -0.11 -0.55 8.24 8.07 3mvuA1 VAL 51 HA -0.35 0.04 0.50 -0.75 4.13 3.57 3mvuA1 VAL 51 HB 0.10 0.08 0.15 -0.04 2.12 2.41 3mvuA1 VAL 51 HG13 0.11 -0.03 -0.06 -0.04 0.97 0.94 3mvuA1 VAL 51 HG23 0.15 0.05 0.02 -0.04 0.95 1.13 3mvuA1 PHE 52 H 0.14 0.61 -0.10 -0.55 8.34 8.44 3mvuA1 PHE 52 HA -0.00 -0.05 0.33 -0.75 4.62 4.14 3mvuA1 PHE 52 HB2 -0.00 0.01 0.08 -0.04 3.15 3.19 3mvuA1 PHE 52 HB3 -0.22 0.14 0.18 -0.04 3.06 3.12 3mvuA1 PHE 52 HD2 -0.34 0.03 -0.12 -0.04 7.28 6.81 3mvuA1 PHE 52 HE2 -1.36 0.00 -0.07 -0.04 7.38 5.92 3mvuA1 PHE 52 HZ -1.10 0.02 -0.04 -0.04 7.32 6.16 3mvuA1 LEU 53 H -0.06 0.67 -0.22 -0.55 8.37 8.22 3mvuA1 LEU 53 HA -0.02 -0.04 0.39 -0.75 4.35 3.93 3mvuA1 LEU 53 HB2 -0.19 0.17 0.14 -0.04 1.64 1.72 3mvuA1 LEU 53 HB3 -0.08 -0.03 0.00 -0.04 1.64 1.49 3mvuA1 LEU 53 HG -0.09 0.14 0.07 -0.04 1.64 1.72 3mvuA1 LEU 53 HD13 -0.22 -0.02 -0.01 -0.04 0.93 0.64 3mvuA1 LEU 53 HD23 0.02 -0.03 0.01 -0.04 0.89 0.85 3mvuA1 ILE 54 H -0.33 0.43 -0.24 -0.55 8.25 7.56 3mvuA1 ILE 54 HA -0.24 0.03 0.46 -0.75 4.18 3.68 3mvuA1 ILE 54 HB -0.61 0.17 0.21 -0.04 1.89 1.63 3mvuA1 ILE 54 HG12 -0.71 0.29 0.16 -0.04 1.49 1.19 3mvuA1 ILE 54 HG13 -0.50 -0.04 0.06 -0.04 1.21 0.69 3mvuA1 ILE 54 HG23 -0.41 -0.03 -0.08 -0.04 0.93 0.37 3mvuA1 ILE 54 HD13 -0.28 -0.03 0.00 -0.04 0.88 0.53 3mvuA1 HIS 55 H -0.33 0.47 -0.08 -0.55 8.41 7.93 3mvuA1 HIS 55 HA -0.14 0.02 0.33 -0.75 4.63 4.09 3mvuA1 HIS 55 HB2 -0.28 0.10 0.12 -0.04 3.26 3.16 3mvuA1 HIS 55 HB3 -0.17 -0.04 0.02 -0.04 3.20 2.97 3mvuA1 HIS 55 HD2 -0.10 0.05 -0.09 -0.04 6.97 6.78 3mvuA1 HIS 55 HE1 -0.05 -0.01 -0.02 -0.04 7.75 7.62 3mvuA1 PHE 56 H -0.21 0.68 -0.05 -0.55 8.34 8.21 3mvuA1 PHE 56 HA -0.30 0.00 0.49 -0.75 4.62 4.05 3mvuA1 PHE 56 HB2 -0.95 0.10 0.06 -0.04 3.15 2.31 3mvuA1 PHE 56 HB3 -0.20 0.05 0.05 -0.04 3.06 2.92 3mvuA1 PHE 56 HD2 -0.17 0.01 -0.06 -0.04 7.28 7.01 3mvuA1 PHE 56 HE2 0.11 0.02 -0.02 -0.04 7.38 7.45 3mvuA1 PHE 56 HZ 0.32 0.07 0.02 -0.04 7.32 7.69 3mvuA1 SER 57 H -0.02 0.70 -0.18 -0.55 8.46 8.42 3mvuA1 SER 57 HA 0.05 -0.01 0.49 -0.75 4.49 4.26 3mvuA1 SER 57 HB2 -0.07 0.20 0.20 -0.04 3.95 4.24 3mvuA1 SER 57 HB3 -0.03 -0.10 0.02 -0.04 3.93 3.78 3mvuA1 ARG 58 H -0.09 0.50 -0.12 -0.55 8.46 8.20 3mvuA1 ARG 58 HA -0.07 -0.00 0.52 -0.75 4.34 4.03 3mvuA1 ARG 58 HB2 -0.05 0.14 0.15 -0.04 1.90 2.10 3mvuA1 ARG 58 HB3 -0.06 -0.06 0.04 -0.04 1.80 1.67 3mvuA1 ARG 58 HG2 -0.07 -0.05 0.04 -0.04 1.67 1.55 3mvuA1 ARG 58 HG3 -0.10 0.27 0.06 -0.04 1.67 1.86 3mvuA1 ARG 58 HD2 -0.01 -0.03 -0.00 -0.04 3.22 3.13 3mvuA1 ARG 58 HD3 -0.05 -0.01 -0.02 -0.04 3.22 3.09 3mvuA1 ALA 59 H -0.20 0.51 -0.23 -0.55 8.40 7.93 3mvuA1 ALA 59 HA -0.31 0.00 0.44 -0.75 4.34 3.72 3mvuA1 ALA 59 HB3 -0.45 0.04 0.06 -0.04 1.41 1.02 3mvuA1 TRP 60 H -0.16 0.54 -0.14 -0.55 7.97 7.66 3mvuA1 TRP 60 HA -0.24 -0.01 0.51 -0.75 4.62 4.13 3mvuA1 TRP 60 HB2 -0.25 0.12 0.14 -0.04 3.23 3.21 3mvuA1 TRP 60 HB3 -0.16 -0.04 -0.02 -0.04 3.23 2.97 3mvuA1 TRP 60 HD1 -0.92 0.13 -0.07 -0.04 7.22 6.32 3mvuA1 TRP 60 HE1 -0.37 0.02 -0.05 -0.04 10.20 9.76 3mvuA1 TRP 60 HE3 -0.12 -0.03 0.10 -0.04 7.59 7.49 3mvuA1 TRP 60 HZ2 -0.03 0.02 -0.06 -0.04 7.44 7.33 3mvuA1 TRP 60 HZ3 -0.08 -0.05 -0.03 -0.04 7.13 6.93 3mvuA1 TRP 60 HH2 -0.05 -0.02 -0.02 -0.04 7.19 7.06 3mvuA1 ALA 61 H -0.02 0.56 -0.18 -0.55 8.40 8.21 3mvuA1 ALA 61 HA 0.01 -0.02 0.42 -0.75 4.34 3.99 3mvuA1 ALA 61 HB3 -0.04 0.03 0.11 -0.04 1.41 1.47 3mvuA1 LEU 62 H -0.18 0.62 -0.17 -0.55 8.37 8.10 3mvuA1 LEU 62 HA -0.19 -0.03 0.42 -0.75 4.35 3.81 3mvuA1 LEU 62 HB2 -0.35 0.05 0.11 -0.04 1.64 1.41 3mvuA1 LEU 62 HB3 -0.34 0.17 0.13 -0.04 1.64 1.56 3mvuA1 LEU 62 HG -0.33 -0.03 -0.15 -0.04 1.64 1.10 3mvuA1 LEU 62 HD13 -0.43 -0.01 -0.01 -0.04 0.93 0.44 3mvuA1 LEU 62 HD23 -0.66 -0.01 -0.11 -0.04 0.89 0.07 3mvuA1 ALA 63 H -0.23 0.42 -0.35 -0.55 8.40 7.69 3mvuA1 ALA 63 HA -0.19 -0.05 0.38 -0.75 4.34 3.74 3mvuA1 ALA 63 HB3 -0.26 0.05 0.07 -0.04 1.41 1.24 3mvuA1 VAL 64 H -0.01 0.42 -0.22 -0.55 8.24 7.88 3mvuA1 VAL 64 HA 0.01 -0.02 0.50 -0.75 4.13 3.87 3mvuA1 VAL 64 HB -0.01 0.19 0.12 -0.04 2.12 2.38 3mvuA1 VAL 64 HG13 0.01 -0.01 -0.14 -0.04 0.97 0.79 3mvuA1 VAL 64 HG23 0.04 0.00 -0.10 -0.04 0.95 0.86 3mvuA1 VAL 65 H -0.06 0.41 -0.14 -0.55 8.24 7.89 3mvuA1 VAL 65 HA -0.03 0.01 0.33 -0.75 4.13 3.69 3mvuA1 VAL 65 HB -0.10 0.14 0.13 -0.04 2.12 2.25 3mvuA1 VAL 65 HG13 -0.03 -0.02 -0.02 -0.04 0.97 0.86 3mvuA1 VAL 65 HG23 -0.06 0.04 0.01 -0.04 0.95 0.90 3mvuA1 LYS 66 H -0.08 0.40 -0.30 -0.55 8.42 7.89 3mvuA1 LYS 66 HA -0.05 0.00 0.49 -0.75 4.32 4.01 3mvuA1 LYS 66 HB2 -0.11 0.00 0.04 -0.04 1.87 1.76 3mvuA1 LYS 66 HB3 -0.07 0.00 0.12 -0.04 1.79 1.80 3mvuA1 LYS 66 HG2 -0.15 0.00 -0.08 -0.04 1.46 1.19 3mvuA1 LYS 66 HG3 -0.13 0.00 -0.15 -0.04 1.46 1.15 3mvuA1 LYS 66 HD2 -0.05 -0.08 0.00 -0.04 1.69 1.52 3mvuA1 LYS 66 HD3 -0.06 -0.04 -0.22 -0.04 1.68 1.32 3mvuA1 LYS 66 HE2 -0.02 -0.10 -0.01 -0.04 2.99 2.81 3mvuA1 LYS 66 HE3 -0.13 -0.07 -0.11 -0.04 2.99 2.64 3mvuA1 SER 67 H -0.03 0.45 -0.47 -0.55 8.46 7.87 3mvuA1 SER 67 HA -0.01 -0.10 0.60 -0.75 4.49 4.22 3mvuA1 SER 67 HB2 0.01 0.24 0.11 -0.04 3.95 4.26 3mvuA1 SER 67 HB3 0.01 -0.18 0.08 -0.04 3.93 3.80 3mvuA1 GLU 68 H 0.00 -0.04 0.26 -0.55 8.60 8.27 3mvuA1 GLU 68 HA 0.00 0.29 0.89 -0.75 4.29 4.72 3mvuA1 GLU 68 HB2 0.00 -0.09 0.13 -0.04 2.09 2.10 3mvuA1 GLU 68 HB3 0.01 -0.00 0.07 -0.04 1.99 2.02 3mvuA1 GLU 68 HG2 -0.00 0.09 -0.01 -0.04 2.34 2.37 3mvuA1 GLU 68 HG3 -0.01 0.03 0.01 -0.04 2.34 2.33 3mvuA1 THR 69 H 0.02 -0.01 0.17 -0.55 8.28 7.91 3mvuA1 THR 69 HA 0.04 0.27 0.88 -0.75 4.39 4.83 3mvuA1 THR 69 HB 0.03 -0.02 0.15 -0.04 4.32 4.44 3mvuA1 THR 69 HG23 0.02 0.04 -0.06 -0.04 1.22 1.17 3mvuA1 HIS 70 H 0.13 0.17 0.17 -0.55 8.41 8.33 3mvuA1 HIS 70 HA -0.00 0.16 0.42 -0.75 4.63 4.47 3mvuA1 HIS 70 HB2 -0.00 0.03 0.14 -0.04 3.26 3.39 3mvuA1 HIS 70 HB3 0.00 -0.05 0.11 -0.04 3.20 3.22 3mvuA1 HIS 70 HD2 -0.00 0.05 0.11 -0.04 6.97 7.08 3mvuA1 HIS 70 HE1 -0.00 -0.01 -0.00 -0.04 7.75 7.70 3mvuA1 SER 71 H 0.03 -0.02 -0.16 -0.55 8.46 7.76 3mvuA1 SER 71 HA -0.12 0.12 0.36 -0.75 4.49 4.09 3mvuA1 SER 71 HB2 -0.01 0.01 0.07 -0.04 3.95 3.97 3mvuA1 SER 71 HB3 -0.00 -0.08 0.02 -0.04 3.93 3.83 3mvuA1 GLU 72 H 0.01 -0.02 -0.22 -0.55 8.60 7.81 3mvuA1 GLU 72 HA 0.02 0.05 0.42 -0.75 4.29 4.03 3mvuA1 GLU 72 HB2 0.02 -0.01 0.20 -0.04 2.09 2.25 3mvuA1 GLU 72 HB3 0.02 0.07 0.17 -0.04 1.99 2.20 3mvuA1 GLU 72 HG2 0.01 0.06 0.06 -0.04 2.34 2.44 3mvuA1 GLU 72 HG3 0.01 -0.05 0.04 -0.04 2.34 2.30 3mvuA1 LEU 74 HA -0.06 -0.11 0.36 -0.75 4.35 3.79 3mvuA1 LEU 74 HB2 -0.21 0.07 0.13 -0.04 1.64 1.59 3mvuA1 LEU 74 HB3 -0.13 -0.05 -0.02 -0.04 1.64 1.40 3mvuA1 LEU 74 HG -0.32 0.05 0.13 -0.04 1.64 1.46 3mvuA1 LEU 74 HD13 -0.64 -0.02 -0.05 -0.04 0.93 0.18 3mvuA1 LEU 74 HD23 -0.06 -0.02 0.05 -0.04 0.89 0.82 3mvuA1 ALA 75 H -0.03 0.60 -0.71 -0.55 8.40 7.71 3mvuA1 ALA 75 HA -0.06 -0.00 0.45 -0.75 4.34 3.98 3mvuA1 ALA 75 HB3 0.00 0.02 0.10 -0.04 1.41 1.50 3mvuA1 ALA 76 H 0.06 0.66 0.27 -0.55 8.40 8.85 3mvuA1 ALA 76 HA 0.22 0.03 0.54 -0.75 4.34 4.38 3mvuA1 ALA 76 HB3 0.18 0.04 -0.06 -0.04 1.41 1.52 3mvuA1 VAL 77 H 0.01 0.20 -0.26 -0.55 8.24 7.64 3mvuA1 VAL 77 HA 0.00 0.03 0.38 -0.75 4.13 3.79 3mvuA1 VAL 77 HB -0.02 0.10 0.13 -0.04 2.12 2.29 3mvuA1 VAL 77 HG13 -0.01 -0.01 -0.12 -0.04 0.97 0.79 3mvuA1 VAL 77 HG23 0.01 0.01 0.00 -0.04 0.95 0.93 3mvuA1 GLY 78 H -0.06 0.72 -0.12 -0.55 8.43 8.42 3mvuA1 GLY 78 HA2 -0.08 -0.03 0.42 -0.51 4.01 3.81 3mvuA1 GLY 78 HA3 -0.10 0.11 0.33 -0.51 4.01 3.83 3mvuA1 THR 79 H -0.23 0.49 -0.20 -0.55 8.28 7.78 3mvuA1 THR 79 HA -0.38 -0.01 0.42 -0.75 4.39 3.67 3mvuA1 THR 79 HB -0.91 0.10 0.12 -0.04 4.32 3.58 3mvuA1 THR 79 HG23 -1.70 -0.02 -0.06 -0.04 1.22 -0.59 3mvuA1 VAL 80 H -0.11 0.62 -0.07 -0.55 8.24 8.14 3mvuA1 VAL 80 HA -0.05 0.02 0.47 -0.75 4.13 3.81 3mvuA1 VAL 80 HB -0.02 0.10 0.12 -0.04 2.12 2.29 3mvuA1 VAL 80 HG13 -0.01 -0.02 -0.07 -0.04 0.97 0.82 3mvuA1 VAL 80 HG23 0.08 0.06 -0.14 -0.04 0.95 0.91 3mvuA1 ASN 81 H -0.07 0.62 -0.19 -0.55 8.53 8.34 3mvuA1 ASN 81 HA -0.04 -0.10 0.56 -0.75 4.76 4.43 3mvuA1 ASN 81 HB2 -0.06 0.20 0.18 -0.04 2.88 3.15 3mvuA1 ASN 81 HB3 -0.04 -0.03 -0.00 -0.04 2.79 2.68 3mvuA1 ASN 81 HD21 -0.02 -0.07 -0.08 -0.04 7.03 6.82 3mvuA1 ASN 81 HD22 -0.04 -0.00 -0.09 -0.04 7.74 7.57 3mvuA1 ALA 82 H -0.11 0.67 0.06 -0.55 8.40 8.47 3mvuA1 ALA 82 HA -0.05 -0.01 0.42 -0.75 4.34 3.94 3mvuA1 ALA 82 HB3 -0.14 0.03 0.11 -0.04 1.41 1.37 3mvuA1 LEU 83 H -0.07 0.24 -0.85 -0.55 8.37 7.14 3mvuA1 LEU 83 HA 0.01 0.05 0.92 -0.75 4.35 4.58 3mvuA1 LEU 83 HB2 -0.04 0.14 0.16 -0.04 1.64 1.86 3mvuA1 LEU 83 HB3 0.03 -0.04 0.02 -0.04 1.64 1.60 3mvuA1 LEU 83 HG -0.11 0.05 -0.14 -0.04 1.64 1.39 3mvuA1 LEU 83 HD13 -0.07 -0.02 -0.15 -0.04 0.93 0.65 3mvuA1 LEU 83 HD23 0.17 -0.02 -0.03 -0.04 0.89 0.97 3mvuA1 VAL 84 H -0.03 0.40 0.28 -0.55 8.24 8.34 3mvuA1 VAL 84 HA -0.00 0.17 0.60 -0.75 4.13 4.14 3mvuA1 VAL 84 HB -0.02 0.05 0.07 -0.04 2.12 2.18 3mvuA1 VAL 84 HG13 -0.02 -0.01 -0.07 -0.04 0.97 0.83 3mvuA1 VAL 84 HG23 -0.02 0.00 -0.00 -0.04 0.95 0.88 3mvuA1 ALA 85 H -0.01 0.26 0.19 -0.55 8.40 8.29 3mvuA1 ALA 85 HA 0.01 0.19 0.76 -0.75 4.34 4.54 3mvuA1 ALA 85 HB3 -0.01 -0.01 0.14 -0.04 1.41 1.50 3mvuA1 GLU 86 H 0.01 0.09 -0.57 -0.55 8.60 7.58 3mvuA1 GLU 86 HA 0.01 0.06 0.40 -0.75 4.29 4.01 3mvuA1 GLU 87 H 0.01 0.36 -0.09 -0.55 8.60 8.34 3mvuA1 GLU 87 HA 0.04 -0.01 0.16 -0.75 4.29 3.72 3mvuA1 GLU 87 HB2 0.03 0.22 0.26 -0.04 2.09 2.56 3mvuA1 GLU 87 HB3 0.04 0.07 0.30 -0.04 1.99 2.37 3mvuA1 GLU 87 HG2 0.07 -0.04 0.13 -0.04 2.34 2.46 3mvuA1 GLU 87 HG3 0.03 -0.06 0.08 -0.04 2.34 2.35 3mvuA1 GLN 89 HA 0.11 -0.08 0.29 -0.75 4.36 3.93 3mvuA1 GLN 89 HB2 0.05 0.06 -0.07 -0.04 2.15 2.14 3mvuA1 GLN 89 HB3 0.05 -0.04 -0.04 -0.04 2.02 1.95 3mvuA1 GLN 89 HG2 0.06 -0.05 0.04 -0.04 2.40 2.42 3mvuA1 GLN 89 HG3 0.06 0.05 0.05 -0.04 2.39 2.51 3mvuA1 GLN 89 HE21 0.02 -0.01 0.03 -0.04 6.97 6.97 3mvuA1 GLN 89 HE22 0.04 -0.04 0.03 -0.04 7.69 7.68 3mvuA1 LEU 90 H 0.07 0.69 -0.51 -0.55 8.37 8.07 3mvuA1 LEU 90 HA 0.05 0.01 0.54 -0.75 4.35 4.19 3mvuA1 LEU 90 HB2 0.06 0.13 0.07 -0.04 1.64 1.85 3mvuA1 LEU 90 HB3 0.04 -0.07 -0.04 -0.04 1.64 1.53 3mvuA1 LEU 90 HG 0.03 0.08 -0.03 -0.04 1.64 1.68 3mvuA1 LEU 90 HD13 0.00 -0.01 -0.11 -0.04 0.93 0.77 3mvuA1 LEU 90 HD23 0.02 -0.02 -0.01 -0.04 0.89 0.83 3mvuA1 HIS 91 H 0.19 0.71 0.36 -0.55 8.41 9.12 3mvuA1 HIS 91 HA 0.08 -0.01 0.48 -0.75 4.63 4.43 3mvuA1 HIS 91 HB2 0.09 0.17 0.17 -0.04 3.26 3.66 3mvuA1 HIS 91 HB3 0.13 0.00 0.05 -0.04 3.20 3.33 3mvuA1 HIS 91 HD2 0.21 -0.02 -0.26 -0.04 6.97 6.85 3mvuA1 HIS 91 HE1 -0.01 -0.03 0.02 -0.04 7.75 7.69 3mvuA1 ILE 92 H 0.19 0.22 -0.25 -0.55 8.25 7.87 3mvuA1 ILE 92 HA 0.01 0.04 0.44 -0.75 4.18 3.92 3mvuA1 ILE 92 HB 0.11 0.01 0.07 -0.04 1.89 2.03 3mvuA1 ILE 92 HG12 0.00 0.02 -0.22 -0.04 1.49 1.25 3mvuA1 ILE 92 HG13 -0.07 -0.04 0.00 -0.04 1.21 1.06 3mvuA1 ILE 92 HG23 0.10 0.00 0.07 -0.04 0.93 1.06 3mvuA1 ILE 92 HD13 0.05 -0.01 -0.00 -0.04 0.88 0.88 3mvuA1 GLY 93 H 0.04 0.38 -0.31 -0.55 8.43 7.99 3mvuA1 GLY 93 HA2 0.00 -0.02 0.40 -0.51 4.01 3.88 3mvuA1 GLY 93 HA3 0.02 0.08 0.32 -0.51 4.01 3.92 3mvuA1 ILE 94 H -0.01 0.53 -0.09 -0.55 8.25 8.13 3mvuA1 ILE 94 HA 0.03 0.01 0.47 -0.75 4.18 3.93 3mvuA1 CYS 95 H -0.16 0.65 -0.02 -0.55 8.50 8.43 3mvuA1 CYS 95 HA -0.06 -0.02 0.43 -0.75 4.58 4.18 3mvuA1 CYS 95 HB2 -0.10 0.13 0.12 -0.04 2.97 3.08 3mvuA1 CYS 95 HB3 -0.08 -0.06 -0.02 -0.04 2.97 2.76 3mvuA1 GLU 96 H -0.05 0.60 -0.21 -0.55 8.60 8.39 3mvuA1 GLU 96 HA -0.04 0.13 0.31 -0.75 4.29 3.93 3mvuA1 GLU 96 HB2 -0.05 0.22 0.13 -0.04 2.09 2.35 3mvuA1 GLU 96 HB3 -0.02 0.06 0.09 -0.04 1.99 2.07 3mvuA1 GLU 96 HG2 -0.03 -0.04 -0.07 -0.04 2.34 2.16 3mvuA1 GLU 96 HG3 -0.06 -0.03 -0.02 -0.04 2.34 2.19 3mvuA1 ALA 97 H -0.00 0.64 -0.09 -0.55 8.40 8.41 3mvuA1 ALA 97 HA 0.01 -0.00 0.52 -0.75 4.34 4.12 3mvuA1 ALA 97 HB3 0.02 -0.00 0.11 -0.04 1.41 1.50 3mvuA1 SER 98 H 0.02 0.43 -0.36 -0.55 8.46 8.01 3mvuA1 SER 98 HA 0.05 0.08 0.75 -0.75 4.49 4.62 3mvuA1 SER 98 HB2 0.06 0.02 0.11 -0.04 3.95 4.09 3mvuA1 SER 98 HB3 0.11 -0.11 0.17 -0.04 3.93 4.06 3mvuA1 GLY 99 H 0.00 0.40 -0.46 -0.55 8.43 7.83 3mvuA1 GLY 99 HA2 -0.00 -0.00 0.24 -0.51 4.01 3.74 3mvuA1 GLY 99 HA3 0.01 0.08 0.54 -0.51 4.01 4.14 3mvuA1 ILE 100 H -0.01 0.43 -0.15 -0.55 8.25 7.98 3mvuA1 ILE 100 HA -0.02 -0.03 0.45 -0.75 4.18 3.82 3mvuA1 SER 101 H -0.05 0.11 0.21 -0.55 8.46 8.19 3mvuA1 SER 101 HA -0.09 0.13 0.45 -0.75 4.49 4.23 3mvuA1 SER 101 HB2 -0.06 0.13 0.17 -0.04 3.95 4.14 3mvuA1 SER 101 HB3 -0.06 0.05 0.17 -0.04 3.93 4.04 3mvuA1 GLN 102 H -0.18 0.14 0.18 -0.55 8.47 8.07 3mvuA1 GLN 102 HA -0.49 0.21 0.57 -0.75 4.36 3.90 3mvuA1 GLU 103 H -0.21 0.05 0.02 -0.55 8.60 7.91 3mvuA1 GLU 103 HA -0.17 0.17 0.55 -0.75 4.29 4.08 3mvuA1 ALA 104 H -0.10 0.01 -0.21 -0.55 8.40 7.55 3mvuA1 ALA 104 HA -0.00 0.11 0.37 -0.75 4.34 4.06 3mvuA1 ALA 104 HB3 -0.03 0.02 0.00 -0.04 1.41 1.36 3mvuA1 LEU 105 H -0.18 0.30 -0.42 -0.55 8.37 7.53 3mvuA1 LEU 105 HA -0.04 0.03 0.39 -0.75 4.35 3.99 3mvuA1 LEU 105 HB2 -0.26 0.25 0.09 -0.04 1.64 1.68 3mvuA1 LEU 105 HB3 -0.45 0.08 0.06 -0.04 1.64 1.28 3mvuA1 LEU 105 HG -1.12 -0.00 -0.09 -0.04 1.64 0.39 3mvuA1 LEU 105 HD13 -0.09 -0.00 0.03 -0.04 0.93 0.82 3mvuA1 LEU 105 HD23 -0.41 0.00 -0.02 -0.04 0.89 0.42 3mvuA1 PHE 106 H -0.10 0.28 -0.36 -0.55 8.34 7.61 3mvuA1 PHE 106 HA 0.16 0.05 0.42 -0.75 4.62 4.50 3mvuA1 PHE 106 HB2 0.03 0.06 0.17 -0.04 3.15 3.36 3mvuA1 PHE 106 HB3 0.06 -0.05 0.08 -0.04 3.06 3.10 3mvuA1 PHE 106 HD2 0.02 -0.05 -0.10 -0.04 7.28 7.11 3mvuA1 PHE 106 HE2 -0.01 -0.04 -0.03 -0.04 7.38 7.27 3mvuA1 PHE 106 HZ 0.02 -0.03 -0.00 -0.04 7.32 7.27 3mvuA1 ALA 107 H 0.12 0.30 -0.36 -0.55 8.40 7.91 3mvuA1 ALA 107 HA 0.11 0.10 0.59 -0.75 4.34 4.39 3mvuA1 ALA 107 HB3 0.07 -0.03 0.09 -0.04 1.41 1.49 3mvuA1 THR 108 H 0.18 0.36 -0.67 -0.55 8.28 7.60 3mvuA1 THR 108 HA 0.10 -0.02 0.35 -0.75 4.39 4.06 3mvuA1 THR 108 HB 0.21 -0.02 0.08 -0.04 4.32 4.56 3mvuA1 THR 108 HG23 0.12 -0.02 -0.31 -0.04 1.22 0.96 3mvuA1 ARG 109 H 0.08 0.12 0.21 -0.55 8.46 8.31 3mvuA1 ARG 109 HA 0.07 0.06 0.62 -0.75 4.34 4.33 3mvuA1 ARG 109 HB2 0.05 0.05 0.13 -0.04 1.90 2.09 3mvuA1 ARG 109 HB3 0.06 -0.05 0.13 -0.04 1.80 1.89 3mvuA1 ARG 109 HG2 0.05 0.08 -0.25 -0.04 1.67 1.50 3mvuA1 ARG 109 HG3 0.04 -0.00 0.01 -0.04 1.67 1.67 3mvuA1 ARG 109 HD2 0.03 -0.00 -0.01 -0.04 3.22 3.20 3mvuA1 ARG 109 HD3 0.04 -0.03 -0.04 -0.04 3.22 3.14 3mvuA1 GLU 110 H 0.07 0.15 0.15 -0.55 8.60 8.42 3mvuA1 GLU 110 HA 0.07 0.02 0.34 -0.75 4.29 3.97 3mvuA1 GLU 110 HB2 0.08 0.09 0.14 -0.04 2.09 2.36 3mvuA1 GLU 110 HB3 0.05 -0.04 0.13 -0.04 1.99 2.09 3mvuA1 GLU 110 HG2 0.06 -0.03 -0.09 -0.04 2.34 2.25 3mvuA1 GLU 110 HG3 0.10 0.02 -0.01 -0.04 2.34 2.41 3mvuA1 ARG 111 H 0.04 0.14 0.23 -0.55 8.46 8.31 3mvuA1 ARG 111 HA 0.03 0.14 0.59 -0.75 4.34 4.35 3mvuA1 ARG 111 HB2 -0.05 -0.01 0.16 -0.04 1.90 1.96 3mvuA1 ARG 111 HB3 -0.01 -0.10 0.06 -0.04 1.80 1.71 3mvuA1 ARG 111 HG2 0.10 0.10 0.08 -0.04 1.67 1.90 3mvuA1 ARG 111 HG3 0.14 0.09 0.04 -0.04 1.67 1.90 3mvuA1 ARG 111 HD2 0.04 -0.06 0.08 -0.04 3.22 3.25 3mvuA1 ARG 111 HD3 0.08 0.05 0.03 -0.04 3.22 3.34 3mvuA1 ALA 112 H 0.02 0.22 0.18 -0.55 8.40 8.27 3mvuA1 ALA 112 HA 0.02 0.09 0.39 -0.75 4.34 4.09 3mvuA1 ALA 112 HB3 0.01 0.03 0.09 -0.04 1.41 1.50 3mvuA1 GLU 113 H -0.01 0.13 -0.16 -0.55 8.60 8.02 3mvuA1 GLU 113 HA 0.02 0.08 0.38 -0.75 4.29 4.01 3mvuA1 GLU 113 HB2 -0.10 0.03 -0.09 -0.04 2.09 1.89 3mvuA1 GLU 113 HB3 -0.03 0.06 -0.25 -0.04 1.99 1.73 3mvuA1 GLU 113 HG2 -0.03 0.20 -0.02 -0.04 2.34 2.45 3mvuA1 GLU 113 HG3 -0.01 -0.07 -0.02 -0.04 2.34 2.20 3mvuA1 ASN 114 H 0.02 0.10 -0.43 -0.55 8.53 7.67 3mvuA1 ASN 114 HA 0.48 0.11 0.52 -0.75 4.76 5.11 3mvuA1 ASN 114 HB2 -0.01 -0.01 0.09 -0.04 2.88 2.90 3mvuA1 ASN 114 HB3 0.09 0.11 0.14 -0.04 2.79 3.09 3mvuA1 ASN 114 HD21 0.20 0.24 0.12 -0.04 7.03 7.54 3mvuA1 ASN 114 HD22 0.09 -0.11 0.10 -0.04 7.74 7.77 3mvuA1 LEU 115 H 0.07 0.60 -0.01 -0.55 8.37 8.49 3mvuA1 LEU 115 HA -0.02 -0.01 0.38 -0.75 4.35 3.95 3mvuA1 LEU 115 HB2 0.02 0.04 0.01 -0.04 1.64 1.67 3mvuA1 LEU 115 HB3 0.03 0.07 0.11 -0.04 1.64 1.81 3mvuA1 LEU 115 HG -0.04 -0.04 -0.01 -0.04 1.64 1.51 3mvuA1 LEU 115 HD13 0.00 0.00 -0.04 -0.04 0.93 0.85 3mvuA1 LEU 115 HD23 0.01 -0.00 -0.25 -0.04 0.89 0.61 3mvuA1 ALA 116 H 0.07 0.66 -0.25 -0.55 8.40 8.33 3mvuA1 ALA 116 HA 0.06 -0.03 0.25 -0.75 4.34 3.87 3mvuA1 ALA 116 HB3 0.03 0.02 0.06 -0.04 1.41 1.48 3mvuA1 TYR 117 H 0.26 0.36 -0.37 -0.55 8.29 7.98 3mvuA1 TYR 117 HA 0.05 0.03 0.43 -0.75 4.56 4.32 3mvuA1 TYR 117 HB2 0.08 0.16 0.14 -0.04 3.06 3.39 3mvuA1 TYR 117 HB3 0.21 0.08 0.16 -0.04 2.98 3.39 3mvuA1 TYR 117 HD2 -0.01 -0.03 0.00 -0.04 7.15 7.08 3mvuA1 TYR 117 HE2 -0.27 0.03 -0.01 -0.04 6.85 6.57 3mvuA1 THR 118 H 0.11 0.56 0.02 -0.55 8.28 8.42 3mvuA1 THR 118 HA -0.16 0.06 0.50 -0.75 4.39 4.05 3mvuA1 THR 118 HB -0.18 -0.05 0.00 -0.04 4.32 4.04 3mvuA1 THR 118 HG23 -0.51 0.03 0.05 -0.04 1.22 0.75 3mvuA1 ARG 119 H 0.01 0.69 -0.13 -0.55 8.46 8.47 3mvuA1 ARG 119 HA -0.05 0.01 0.44 -0.75 4.34 3.98 3mvuA1 ARG 119 HB2 0.03 0.11 0.05 -0.04 1.90 2.04 3mvuA1 ARG 119 HB3 -0.01 -0.06 0.04 -0.04 1.80 1.73 3mvuA1 ARG 119 HG2 -0.08 0.17 0.08 -0.04 1.67 1.80 3mvuA1 ARG 119 HG3 -0.05 -0.04 -0.02 -0.04 1.67 1.52 3mvuA1 ARG 119 HD2 -0.10 -0.01 -0.02 -0.04 3.22 3.04 3mvuA1 ARG 119 HD3 -0.24 -0.05 -0.16 -0.04 3.22 2.73 3mvuA1 PHE 120 H 0.22 0.51 -0.25 -0.55 8.34 8.27 3mvuA1 PHE 120 HA 0.01 -0.03 0.41 -0.75 4.62 4.26 3mvuA1 PHE 120 HB2 0.03 0.04 0.15 -0.04 3.15 3.33 3mvuA1 PHE 120 HB3 0.10 0.18 0.22 -0.04 3.06 3.52 3mvuA1 PHE 120 HD2 0.04 0.03 -0.06 -0.04 7.28 7.25 3mvuA1 PHE 120 HE2 0.01 0.02 -0.01 -0.04 7.38 7.36 3mvuA1 PHE 120 HZ 0.01 -0.03 0.04 -0.04 7.32 7.30 3mvuA1 VAL 121 H 0.16 0.50 -0.19 -0.55 8.24 8.16 3mvuA1 VAL 121 HA -0.14 0.02 0.35 -0.75 4.13 3.60 3mvuA1 VAL 121 HB -0.04 0.08 0.16 -0.04 2.12 2.28 3mvuA1 VAL 121 HG13 -0.18 -0.02 -0.17 -0.04 0.97 0.56 3mvuA1 VAL 121 HG23 0.28 0.04 -0.01 -0.04 0.95 1.22 3mvuA1 LEU 122 H -0.08 0.61 -0.07 -0.55 8.37 8.27 3mvuA1 LEU 122 HA -0.19 0.01 0.35 -0.75 4.35 3.76 3mvuA1 LEU 122 HB2 -0.04 0.08 0.16 -0.04 1.64 1.81 3mvuA1 LEU 122 HB3 0.05 -0.05 -0.03 -0.04 1.64 1.57 3mvuA1 LEU 122 HG -0.13 0.04 0.05 -0.04 1.64 1.56 3mvuA1 LEU 122 HD13 -0.04 -0.01 -0.06 -0.04 0.93 0.79 3mvuA1 LEU 122 HD23 -0.16 -0.02 -0.10 -0.04 0.89 0.56 3mvuA1 GLU 123 H -0.06 0.65 -0.17 -0.55 8.60 8.48 3mvuA1 GLU 123 HA 0.08 -0.01 0.43 -0.75 4.29 4.04 3mvuA1 GLU 123 HB2 -0.02 0.04 0.11 -0.04 2.09 2.18 3mvuA1 GLU 123 HB3 -0.10 0.08 0.09 -0.04 1.99 2.02 3mvuA1 GLU 123 HG2 -0.03 -0.04 0.06 -0.04 2.34 2.28 3mvuA1 GLU 123 HG3 -0.03 -0.02 -0.01 -0.04 2.34 2.24 3mvuA1 ALA 124 H -0.29 0.59 -0.21 -0.55 8.40 7.94 3mvuA1 ALA 124 HA -0.20 -0.04 0.40 -0.75 4.34 3.75 3mvuA1 ALA 124 HB3 -0.41 0.03 0.03 -0.04 1.41 1.02 3mvuA1 GLY 125 H -0.19 0.50 -0.30 -0.55 8.43 7.90 3mvuA1 GLY 125 HA2 -0.17 -0.05 0.33 -0.51 4.01 3.61 3mvuA1 GLY 125 HA3 -0.24 0.04 0.21 -0.51 4.01 3.51 3mvuA1 TYR 126 H 0.01 0.52 -0.04 -0.55 8.29 8.23 3mvuA1 TYR 126 HA -0.08 0.03 0.43 -0.75 4.56 4.18 3mvuA1 TYR 126 HB2 -0.09 0.04 0.19 -0.04 3.06 3.16 3mvuA1 TYR 126 HB3 -0.07 -0.04 -0.03 -0.04 2.98 2.80 3mvuA1 TYR 126 HD2 -0.07 0.03 -0.08 -0.04 7.15 6.99 3mvuA1 TYR 126 HE2 -0.06 -0.03 -0.04 -0.04 6.85 6.68 3mvuA1 SER 127 H 0.02 0.55 -0.11 -0.55 8.46 8.38 3mvuA1 SER 127 HA 0.00 0.03 0.47 -0.75 4.49 4.24 3mvuA1 SER 127 HB2 -0.04 0.10 0.09 -0.04 3.95 4.06 3mvuA1 SER 127 HB3 -0.02 -0.10 0.01 -0.04 3.93 3.78 3mvuA1 GLY 128 H -0.05 0.51 -0.19 -0.55 8.43 8.16 3mvuA1 GLY 128 HA2 -0.03 0.09 0.79 -0.51 4.01 4.36 3mvuA1 GLY 128 HA3 -0.05 -0.13 0.41 -0.51 4.01 3.73 3mvuA1 ASP 129 H -0.04 -0.10 0.16 -0.55 8.40 7.87 3mvuA1 ASP 129 HA -0.05 0.39 0.85 -0.75 4.63 5.07 3mvuA1 ASP 129 HB2 -0.03 0.01 0.24 -0.04 2.71 2.89 3mvuA1 ASP 129 HB3 -0.02 0.12 0.03 -0.04 2.70 2.79 3mvuA1 LEU 130 H -0.05 0.27 0.19 -0.55 8.37 8.24 3mvuA1 LEU 130 HA -0.11 0.14 0.37 -0.75 4.35 4.00 3mvuA1 LEU 130 HB2 -0.06 0.27 0.08 -0.04 1.64 1.89 3mvuA1 LEU 130 HB3 -0.04 -0.06 0.11 -0.04 1.64 1.60 3mvuA1 LEU 130 HG -0.06 -0.08 -0.16 -0.04 1.64 1.30 3mvuA1 LEU 130 HD13 -0.11 0.04 0.03 -0.04 0.93 0.84 3mvuA1 LEU 130 HD23 -0.02 -0.01 0.01 -0.04 0.89 0.84 3mvuA1 LEU 131 H -0.04 0.08 -0.23 -0.55 8.37 7.63 3mvuA1 LEU 131 HA -0.03 0.10 0.35 -0.75 4.35 4.02 3mvuA1 LEU 131 HB2 -0.00 -0.03 0.01 -0.04 1.64 1.58 3mvuA1 LEU 131 HB3 0.01 0.03 -0.02 -0.04 1.64 1.62 3mvuA1 LEU 131 HG -0.01 -0.03 0.01 -0.04 1.64 1.58 3mvuA1 LEU 131 HD13 0.02 0.02 -0.01 -0.04 0.93 0.92 3mvuA1 LEU 131 HD23 -0.02 0.04 -0.24 -0.04 0.89 0.63 3mvuA1 ASP 132 H -0.04 0.07 -0.17 -0.55 8.40 7.70 3mvuA1 ASP 132 HA -0.03 0.03 0.47 -0.75 4.63 4.35 3mvuA1 ASP 132 HB2 -0.08 0.23 0.05 -0.04 2.71 2.87 3mvuA1 ASP 132 HB3 -0.08 0.06 -0.04 -0.04 2.70 2.60 3mvuA1 LEU 133 H -0.12 0.43 -0.27 -0.55 8.37 7.86 3mvuA1 LEU 133 HA -0.19 0.08 0.39 -0.75 4.35 3.87 3mvuA1 LEU 133 HB2 -0.21 0.05 0.01 -0.04 1.64 1.44 3mvuA1 LEU 133 HB3 -0.22 0.08 0.09 -0.04 1.64 1.54 3mvuA1 LEU 133 HG -0.50 -0.04 -0.24 -0.04 1.64 0.82 3mvuA1 LEU 133 HD13 -0.35 -0.02 -0.02 -0.04 0.93 0.50 3mvuA1 LEU 133 HD23 -0.34 0.05 -0.13 -0.04 0.89 0.43 3mvuA1 LEU 134 H -0.12 0.53 -0.10 -0.55 8.37 8.13 3mvuA1 LEU 134 HA -0.22 0.04 0.34 -0.75 4.35 3.75 3mvuA1 LEU 134 HB2 -0.02 0.02 0.12 -0.04 1.64 1.71 3mvuA1 LEU 134 HB3 0.03 -0.04 -0.01 -0.04 1.64 1.58 3mvuA1 LEU 134 HG -0.16 0.12 0.04 -0.04 1.64 1.60 3mvuA1 LEU 134 HD13 0.01 -0.04 -0.11 -0.04 0.93 0.75 3mvuA1 LEU 134 HD23 -0.18 -0.00 -0.04 -0.04 0.89 0.63 3mvuA1 ALA 135 H 0.00 0.54 -0.23 -0.55 8.40 8.16 3mvuA1 ALA 135 HA 0.22 0.00 0.41 -0.75 4.34 4.22 3mvuA1 ALA 135 HB3 0.07 0.03 0.09 -0.04 1.41 1.57 3mvuA1 ALA 136 H 0.01 0.38 -0.38 -0.55 8.40 7.86 3mvuA1 ALA 136 HA 0.19 0.08 0.47 -0.75 4.34 4.32 3mvuA1 ALA 136 HB3 0.00 0.01 0.07 -0.04 1.41 1.45 3mvuA1 LEU 137 H -0.03 0.41 -0.14 -0.55 8.37 8.06 3mvuA1 LEU 137 HA 0.22 0.06 0.62 -0.75 4.35 4.50 3mvuA1 LEU 137 HB2 -0.22 0.04 0.06 -0.04 1.64 1.48 3mvuA1 LEU 137 HB3 0.03 -0.08 -0.01 -0.04 1.64 1.54 3mvuA1 LEU 137 HG -0.44 0.14 -0.03 -0.04 1.64 1.26 3mvuA1 LEU 137 HD13 -1.71 -0.02 -0.19 -0.04 0.93 -1.04 3mvuA1 LEU 137 HD23 -0.81 -0.02 -0.05 -0.04 0.89 -0.03 3mvuA1 ALA 138 H 0.19 0.39 -0.26 -0.55 8.40 8.17 3mvuA1 ALA 138 HA 0.29 -0.06 0.27 -0.75 4.34 4.09 3mvuA1 ALA 138 HB3 0.48 0.02 0.06 -0.04 1.41 1.93 3mvuA1 PRO 139 HA 0.61 0.08 0.37 -0.51 4.44 4.98 3mvuA1 PRO 139 HB2 -0.06 0.02 -0.11 -0.04 2.28 2.09 3mvuA1 PRO 139 HB3 0.02 -0.04 0.00 -0.04 2.02 1.96 3mvuA1 PRO 139 HG2 -0.40 0.08 0.10 -0.04 2.03 1.76 3mvuA1 PRO 139 HG3 -1.61 -0.01 0.05 -0.04 2.03 0.41 3mvuA1 PRO 139 HD2 0.05 0.24 -0.33 -0.04 3.68 3.60 3mvuA1 PRO 139 HD3 -0.05 0.19 0.06 -0.04 3.65 3.81 3mvuA1 CYS 140 H 0.19 0.19 -0.29 -0.55 8.50 8.04 3mvuA1 CYS 140 HA -0.01 0.00 0.44 -0.75 4.58 4.26 3mvuA1 CYS 140 HB2 -0.12 -0.03 0.06 -0.04 2.97 2.84 3mvuA1 CYS 140 HB3 0.12 0.14 0.11 -0.04 2.97 3.30 3mvuA1 VAL 141 H 0.29 0.43 -0.10 -0.55 8.24 8.31 3mvuA1 VAL 141 HA 0.22 -0.00 0.18 -0.75 4.13 3.78 3mvuA1 VAL 141 HB 0.20 0.08 0.10 -0.04 2.12 2.46 3mvuA1 VAL 141 HG13 -0.09 -0.03 0.04 -0.04 0.97 0.85 3mvuA1 VAL 141 HG23 0.55 0.04 -0.01 -0.04 0.95 1.48 3mvuA1 GLY 143 HA2 0.36 -0.14 0.34 -0.51 4.01 4.05 3mvuA1 GLY 143 HA3 0.21 0.14 0.26 -0.51 4.01 4.11 3mvuA1 TYR 144 H 0.45 0.68 -0.48 -0.55 8.29 8.39 3mvuA1 TYR 144 HA 0.01 -0.05 0.54 -0.75 4.56 4.31 3mvuA1 TYR 144 HB2 -0.07 0.30 0.19 -0.04 3.06 3.43 3mvuA1 TYR 144 HB3 -0.72 -0.10 0.05 -0.04 2.98 2.17 3mvuA1 TYR 144 HD2 -1.08 0.01 -0.01 -0.04 7.15 6.03 3mvuA1 TYR 144 HE2 -0.14 -0.03 -0.03 -0.04 6.85 6.61 3mvuA1 GLY 145 H 0.34 0.49 0.27 -0.55 8.43 8.98 3mvuA1 GLY 145 HA2 0.43 0.17 0.47 -0.51 4.01 4.58 3mvuA1 GLY 145 HA3 0.23 0.03 0.25 -0.51 4.01 4.01 3mvuA1 GLU 146 H 0.38 0.18 -0.21 -0.55 8.60 8.41 3mvuA1 GLU 146 HA 0.31 0.03 0.43 -0.75 4.29 4.30 3mvuA1 GLU 146 HB2 0.58 -0.00 0.08 -0.04 2.09 2.71 3mvuA1 GLU 146 HB3 0.33 0.12 0.12 -0.04 1.99 2.52 3mvuA1 GLU 146 HG2 0.29 -0.00 -0.07 -0.04 2.34 2.51 3mvuA1 GLU 146 HG3 0.34 -0.02 0.02 -0.04 2.34 2.64 3mvuA1 ILE 147 H 0.11 0.70 -0.06 -0.55 8.25 8.45 3mvuA1 ILE 147 HA 0.00 0.04 0.44 -0.75 4.18 3.90 3mvuA1 ILE 147 HB 0.05 0.06 0.18 -0.04 1.89 2.14 3mvuA1 ILE 147 HG12 -0.17 0.13 0.13 -0.04 1.49 1.54 3mvuA1 ILE 147 HG13 -0.15 0.00 0.11 -0.04 1.21 1.13 3mvuA1 ILE 147 HG23 0.10 -0.02 -0.08 -0.04 0.93 0.88 3mvuA1 ILE 147 HD13 -0.09 -0.02 -0.13 -0.04 0.88 0.60 3mvuA1 GLY 148 H 0.12 0.73 -0.15 -0.55 8.43 8.58 3mvuA1 GLY 148 HA2 0.19 -0.07 0.27 -0.51 4.01 3.90 3mvuA1 GLY 148 HA3 0.11 0.03 0.02 -0.51 4.01 3.66 3mvuA1 LYS 149 H 0.17 0.58 -0.28 -0.55 8.42 8.34 3mvuA1 LYS 149 HA 0.11 0.03 0.46 -0.75 4.32 4.17 3mvuA1 LYS 149 HB2 0.18 0.05 0.12 -0.04 1.87 2.18 3mvuA1 LYS 149 HB3 0.16 0.07 0.15 -0.04 1.79 2.13 3mvuA1 ARG 150 H 0.10 0.64 -0.06 -0.55 8.46 8.59 3mvuA1 ARG 150 HA 0.06 0.00 0.46 -0.75 4.34 4.10 3mvuA1 ARG 150 HB2 0.06 0.02 0.12 -0.04 1.90 2.06 3mvuA1 ARG 150 HB3 0.01 0.10 0.18 -0.04 1.80 2.04 3mvuA1 ARG 150 HG2 -0.01 -0.03 -0.22 -0.04 1.67 1.37 3mvuA1 ARG 150 HG3 0.04 -0.05 0.03 -0.04 1.67 1.64 3mvuA1 ARG 150 HD2 0.03 -0.05 -0.04 -0.04 3.22 3.12 3mvuA1 ARG 150 HD3 0.03 -0.01 -0.03 -0.04 3.22 3.17 3mvuA1 LEU 151 H 0.08 0.70 -0.09 -0.55 8.37 8.51 3mvuA1 LEU 151 HA 0.03 -0.03 0.35 -0.75 4.35 3.94 3mvuA1 LEU 151 HB2 0.15 0.18 0.09 -0.04 1.64 2.02 3mvuA1 LEU 151 HB3 0.11 -0.06 0.00 -0.04 1.64 1.65 3mvuA1 LEU 151 HG -0.02 -0.07 0.00 -0.04 1.64 1.51 3mvuA1 LEU 151 HD13 -0.06 0.02 -0.06 -0.04 0.93 0.79 3mvuA1 LEU 151 HD23 -0.03 0.01 -0.08 -0.04 0.89 0.76 3mvuA1 THR 152 H 0.08 0.52 -0.28 -0.55 8.28 8.06 3mvuA1 THR 152 HA 0.06 -0.03 0.44 -0.75 4.39 4.11 3mvuA1 THR 152 HB 0.07 0.20 0.17 -0.04 4.32 4.71 3mvuA1 THR 152 HG23 0.05 -0.03 -0.09 -0.04 1.22 1.10 3mvuA1 ALA 153 H 0.05 0.36 -0.22 -0.55 8.40 8.05 3mvuA1 ALA 153 HA 0.03 0.03 0.65 -0.75 4.34 4.30 3mvuA1 ALA 153 HB3 0.04 -0.00 0.12 -0.04 1.41 1.53 3mvuA1 GLU 154 H 0.03 0.28 -0.05 -0.55 8.60 8.31 3mvuA1 GLU 154 HA 0.01 0.16 0.57 -0.75 4.29 4.28 3mvuA1 GLU 154 HB2 0.01 0.00 -0.07 -0.04 2.09 1.98 3mvuA1 GLU 154 HB3 0.00 -0.09 0.03 -0.04 1.99 1.89 3mvuA1 GLU 154 HG2 0.02 -0.02 -0.12 -0.04 2.34 2.19 3mvuA1 GLU 154 HG3 0.03 0.09 -0.04 -0.04 2.34 2.38 3mvuA1 ALA 155 H 0.02 0.54 0.05 -0.55 8.40 8.46 3mvuA1 ALA 155 HA -0.01 -0.01 0.50 -0.75 4.34 4.07 3mvuA1 ALA 155 HB3 0.02 -0.01 0.17 -0.04 1.41 1.55 3mvuA1 THR 156 H -0.02 0.39 0.34 -0.55 8.28 8.44 3mvuA1 THR 156 HA -0.01 0.18 0.84 -0.75 4.39 4.64 3mvuA1 THR 156 HB -0.02 -0.07 0.20 -0.04 4.32 4.39 3mvuA1 THR 156 HG23 -0.01 0.04 -0.02 -0.04 1.22 1.18 3mvuA1 SER 157 H -0.02 0.34 0.10 -0.55 8.46 8.33 3mvuA1 SER 157 HA -0.04 0.14 0.67 -0.75 4.49 4.51 3mvuA1 SER 157 HB2 -0.06 0.19 -0.09 -0.04 3.95 3.96 3mvuA1 SER 157 HB3 -0.05 0.02 -0.40 -0.04 3.93 3.45 3mvuA1 THR 158 H -0.05 0.20 0.11 -0.55 8.28 7.98 3mvuA1 THR 158 HA -0.02 0.24 0.83 -0.75 4.39 4.69 3mvuA1 THR 158 HB -0.02 -0.03 0.15 -0.04 4.32 4.38 3mvuA1 THR 158 HG23 -0.01 0.03 -0.04 -0.04 1.22 1.15 3mvuA1 LEU 159 H -0.15 0.13 -0.17 -0.55 8.37 7.63 3mvuA1 LEU 159 HA -0.25 0.07 0.37 -0.75 4.35 3.79 3mvuA1 LEU 159 HB2 -0.27 0.03 0.15 -0.04 1.64 1.51 3mvuA1 LEU 159 HB3 -0.47 -0.00 0.13 -0.04 1.64 1.25 3mvuA1 LEU 159 HG -1.36 -0.02 -0.19 -0.04 1.64 0.04 3mvuA1 LEU 159 HD13 -0.29 -0.01 0.08 -0.04 0.93 0.66 3mvuA1 LEU 159 HD23 -0.37 0.01 0.02 -0.04 0.89 0.51 3mvuA1 TYR 160 H -0.17 0.21 -0.25 -0.55 8.29 7.53 3mvuA1 TYR 160 HA -0.16 0.15 0.78 -0.75 4.56 4.57 3mvuA1 TYR 160 HB2 -0.20 0.23 0.14 -0.04 3.06 3.18 3mvuA1 TYR 160 HB3 -0.23 -0.07 0.18 -0.04 2.98 2.82 3mvuA1 TYR 160 HD2 -0.72 0.06 0.06 -0.04 7.15 6.50 3mvuA1 TYR 160 HE2 -0.64 0.01 -0.13 -0.04 6.85 6.05 3mvuA1 GLY 161 H -0.01 0.69 -0.51 -0.55 8.43 8.05 3mvuA1 GLY 161 HA2 0.09 0.09 0.32 -0.51 4.01 4.00 3mvuA1 GLY 161 HA3 0.04 0.13 0.31 -0.51 4.01 3.97 3mvuA1 ASP 162 H 0.10 0.19 -0.19 -0.55 8.40 7.95 3mvuA1 ASP 162 HA 0.07 0.09 0.40 -0.75 4.63 4.44 3mvuA1 ASP 162 HB2 0.17 -0.00 0.05 -0.04 2.71 2.89 3mvuA1 ASP 162 HB3 0.12 0.03 -0.06 -0.04 2.70 2.76 3mvuA1 TRP 163 H 0.42 0.12 -0.20 -0.55 7.97 7.76 3mvuA1 TRP 163 HA 0.21 0.05 0.46 -0.75 4.62 4.59 3mvuA1 TRP 163 HB2 0.41 -0.04 0.10 -0.04 3.23 3.66 3mvuA1 TRP 163 HB3 0.21 0.14 0.13 -0.04 3.23 3.66 3mvuA1 TRP 163 HD1 0.66 -0.01 -0.01 -0.04 7.22 7.82 3mvuA1 TRP 163 HE1 0.70 0.02 -0.03 -0.04 10.20 10.85 3mvuA1 TRP 163 HE3 0.13 0.06 -0.41 -0.04 7.59 7.33 3mvuA1 TRP 163 HZ2 -0.44 0.02 -0.04 -0.04 7.44 6.95 3mvuA1 TRP 163 HZ3 -0.03 0.03 -0.16 -0.04 7.13 6.92 3mvuA1 TRP 163 HH2 -0.37 0.02 -0.04 -0.04 7.19 6.75 3mvuA1 ILE 164 H 0.43 0.51 -0.12 -0.55 8.25 8.53 3mvuA1 ILE 164 HA 0.43 0.01 0.28 -0.75 4.18 4.15 3mvuA1 ILE 164 HB 0.18 0.03 0.07 -0.04 1.89 2.13 3mvuA1 ILE 164 HG12 0.33 -0.04 -0.07 -0.04 1.49 1.67 3mvuA1 ILE 164 HG13 0.42 0.02 -0.00 -0.04 1.21 1.61 3mvuA1 ILE 164 HG23 0.13 0.03 -0.26 -0.04 0.93 0.79 3mvuA1 ILE 164 HD13 0.10 0.01 -0.16 -0.04 0.88 0.79 3mvuA1 ASP 165 H 0.09 0.63 -0.17 -0.55 8.40 8.40 3mvuA1 ASP 165 HA 0.02 0.05 0.38 -0.75 4.63 4.33 3mvuA1 ASP 165 HB2 0.02 0.07 0.13 -0.04 2.71 2.89 3mvuA1 ASP 165 HB3 0.01 -0.09 0.04 -0.04 2.70 2.61 3mvuA1 THR 166 H -0.14 0.49 -0.27 -0.55 8.28 7.81 3mvuA1 THR 166 HA -0.24 -0.03 0.56 -0.75 4.39 3.93 3mvuA1 THR 166 HB -0.89 0.17 0.22 -0.04 4.32 3.78 3mvuA1 THR 166 HG23 -0.84 -0.03 -0.06 -0.04 1.22 0.26 3mvuA1 TYR 167 H -0.45 0.45 -0.03 -0.55 8.29 7.70 3mvuA1 TYR 167 HA -0.54 0.04 0.37 -0.75 4.56 3.68 3mvuA1 TYR 167 HB2 -0.62 0.01 0.14 -0.04 3.06 2.56 3mvuA1 TYR 167 HB3 -0.44 0.16 0.05 -0.04 2.98 2.71 3mvuA1 TYR 167 HD2 -2.11 0.06 -0.02 -0.04 7.15 5.04 3mvuA1 TYR 167 HE2 -0.86 -0.03 -0.01 -0.04 6.85 5.92 3mvuA1 GLY 168 H -0.01 0.57 -0.08 -0.55 8.43 8.37 3mvuA1 GLY 168 HA2 0.13 0.04 0.32 -0.51 4.01 3.99 3mvuA1 GLY 168 HA3 0.08 0.13 0.16 -0.51 4.01 3.86 3mvuA1 GLY 169 H 0.01 0.23 -0.55 -0.55 8.43 7.57 3mvuA1 GLY 169 HA2 0.04 0.05 0.34 -0.51 4.01 3.93 3mvuA1 GLY 169 HA3 0.01 0.10 0.37 -0.51 4.01 3.98 3mvuA1 ASP 170 H 0.03 0.15 0.19 -0.55 8.40 8.22 3mvuA1 ASP 170 HA 0.05 0.13 0.36 -0.75 4.63 4.42 3mvuA1 ASP 170 HB2 0.02 -0.03 0.12 -0.04 2.71 2.78 3mvuA1 ASP 170 HB3 0.02 0.01 0.02 -0.04 2.70 2.71 3mvuA1 ASP 171 H 0.02 0.11 -0.12 -0.55 8.40 7.86 3mvuA1 ASP 171 HA -0.01 0.06 0.43 -0.75 4.63 4.36 3mvuA1 ASP 171 HB2 0.01 0.02 0.09 -0.04 2.71 2.79 3mvuA1 ASP 171 HB3 -0.00 0.05 -0.03 -0.04 2.70 2.68 3mvuA1 TYR 172 H 0.11 0.19 -0.20 -0.55 8.29 7.84 3mvuA1 TYR 172 HA -0.04 0.02 0.48 -0.75 4.56 4.27 3mvuA1 TYR 172 HB2 -0.10 0.05 0.11 -0.04 3.06 3.09 3mvuA1 TYR 172 HB3 -0.01 0.21 0.08 -0.04 2.98 3.22 3mvuA1 TYR 172 HD2 0.04 0.11 -0.06 -0.04 7.15 7.21 3mvuA1 TYR 172 HE2 0.09 -0.01 -0.04 -0.04 6.85 6.85 3mvuA1 GLN 173 H 0.12 0.57 -0.16 -0.55 8.47 8.46 3mvuA1 GLN 173 HA 0.07 0.03 0.45 -0.75 4.36 4.16 3mvuA1 GLN 173 HB2 0.09 -0.01 0.08 -0.04 2.15 2.27 3mvuA1 GLN 173 HB3 0.15 -0.07 -0.01 -0.04 2.02 2.05 3mvuA1 GLN 173 HG2 0.18 0.22 -0.15 -0.04 2.40 2.60 3mvuA1 GLN 173 HG3 0.14 0.00 -0.10 -0.04 2.39 2.39 3mvuA1 GLN 173 HE21 0.33 0.12 0.15 -0.04 6.97 7.53 3mvuA1 GLN 173 HE22 0.27 0.45 0.23 -0.04 7.69 8.60 3mvuA1 ALA 174 H -0.00 0.67 -0.14 -0.55 8.40 8.37 3mvuA1 ALA 174 HA -0.00 -0.01 0.50 -0.75 4.34 4.08 3mvuA1 ALA 174 HB3 -0.02 0.01 0.12 -0.04 1.41 1.48 3mvuA1 ALA 175 H -0.17 0.48 -0.26 -0.55 8.40 7.90 3mvuA1 ALA 175 HA -0.18 -0.02 0.45 -0.75 4.34 3.84 3mvuA1 ALA 175 HB3 -0.32 0.02 0.13 -0.04 1.41 1.20 3mvuA1 CYS 176 H -0.39 0.63 -0.06 -0.55 8.50 8.13 3mvuA1 CYS 176 HA -0.36 -0.01 0.47 -0.75 4.58 3.92 3mvuA1 CYS 176 HB2 -0.38 0.17 0.16 -0.04 2.97 2.87 3mvuA1 CYS 176 HB3 -1.15 -0.08 -0.05 -0.04 2.97 1.65 3mvuA1 LYS 177 H -0.05 0.60 -0.13 -0.55 8.42 8.28 3mvuA1 LYS 177 HA 0.13 0.01 0.58 -0.75 4.32 4.29 3mvuA1 LYS 177 HB2 0.03 0.11 0.18 -0.04 1.87 2.15 3mvuA1 LYS 177 HB3 0.06 -0.10 0.06 -0.04 1.79 1.77 3mvuA1 LYS 177 HG2 0.21 0.26 0.15 -0.04 1.46 2.04 3mvuA1 LYS 177 HG3 0.21 0.15 0.08 -0.04 1.46 1.86 3mvuA1 LYS 177 HD2 0.07 -0.04 -0.06 -0.04 1.69 1.62 3mvuA1 LYS 177 HD3 0.07 -0.08 0.02 -0.04 1.68 1.65 3mvuA1 LYS 177 HE2 0.15 0.01 -0.05 -0.04 2.99 3.07 3mvuA1 LYS 177 HE3 0.07 -0.06 -0.04 -0.04 2.99 2.92 3mvuA1 ALA 178 H -0.07 0.59 -0.17 -0.55 8.40 8.20 3mvuA1 ALA 178 HA -0.02 -0.03 0.52 -0.75 4.34 4.05 3mvuA1 ALA 178 HB3 -0.08 0.03 0.12 -0.04 1.41 1.44 3mvuA1 VAL 179 H -0.10 0.63 -0.07 -0.55 8.24 8.15 3mvuA1 VAL 179 HA 0.06 -0.01 0.54 -0.75 4.13 3.96 3mvuA1 VAL 179 HB -0.05 0.16 0.18 -0.04 2.12 2.37 3mvuA1 VAL 179 HG13 0.29 -0.02 -0.08 -0.04 0.97 1.12 3mvuA1 VAL 179 HG23 -0.20 0.05 0.05 -0.04 0.95 0.81 3mvuA1 GLY 180 H 0.01 0.56 -0.20 -0.55 8.43 8.26 3mvuA1 GLY 180 HA2 0.12 -0.04 0.47 -0.51 4.01 4.05 3mvuA1 GLY 180 HA3 0.11 0.23 0.29 -0.51 4.01 4.14 3mvuA1 THR 181 H 0.05 0.57 -0.18 -0.55 8.28 8.17 3mvuA1 THR 181 HA 0.05 -0.05 0.48 -0.75 4.39 4.12 3mvuA1 THR 181 HB 0.02 0.16 0.18 -0.04 4.32 4.64 3mvuA1 THR 181 HG23 0.02 -0.03 -0.06 -0.04 1.22 1.11 3mvuA1 LEU 182 H 0.04 0.64 -0.08 -0.55 8.37 8.42 3mvuA1 LEU 182 HA 0.03 -0.04 0.45 -0.75 4.35 4.05 3mvuA1 LEU 182 HB2 0.06 0.03 0.13 -0.04 1.64 1.82 3mvuA1 LEU 182 HB3 0.11 0.20 0.21 -0.04 1.64 2.12 3mvuA1 LEU 182 HG 0.09 -0.03 -0.25 -0.04 1.64 1.41 3mvuA1 LEU 182 HD13 0.05 -0.03 0.07 -0.04 0.93 0.97 3mvuA1 LEU 182 HD23 0.27 0.00 -0.05 -0.04 0.89 1.08 3mvuA1 LEU 183 H 0.08 0.66 -0.19 -0.55 8.37 8.38 3mvuA1 LEU 183 HA 0.04 -0.01 0.38 -0.75 4.35 4.00 3mvuA1 LEU 183 HB2 0.12 0.09 0.08 -0.04 1.64 1.88 3mvuA1 LEU 183 HB3 0.11 0.11 0.19 -0.04 1.64 2.01 3mvuA1 LEU 183 HG 0.07 -0.11 -0.19 -0.04 1.64 1.36 3mvuA1 LEU 183 HD13 0.06 -0.02 -0.04 -0.04 0.93 0.89 3mvuA1 LEU 183 HD23 0.21 0.02 -0.12 -0.04 0.89 0.96 3mvuA1 ASP 184 H 0.05 0.64 -0.06 -0.55 8.40 8.48 3mvuA1 ASP 184 HA -0.10 -0.05 0.41 -0.75 4.63 4.14 3mvuA1 ASP 184 HB2 0.05 0.17 0.23 -0.04 2.71 3.12 3mvuA1 ASP 184 HB3 0.06 -0.02 0.03 -0.04 2.70 2.73 3mvuA1 ASP 185 H 0.01 0.72 -0.10 -0.55 8.40 8.49 3mvuA1 ASP 185 HA 0.01 0.00 0.52 -0.75 4.63 4.41 3mvuA1 ASP 185 HB2 0.01 0.13 0.18 -0.04 2.71 2.98 3mvuA1 ASP 185 HB3 0.01 -0.08 -0.00 -0.04 2.70 2.58 3mvuA1 ALA 186 H -0.01 0.79 -0.04 -0.55 8.40 8.60 3mvuA1 ALA 186 HA -0.01 -0.02 0.51 -0.75 4.34 4.06 3mvuA1 ALA 186 HB3 -0.01 0.00 0.09 -0.04 1.41 1.45 3mvuA1 LEU 187 H -0.11 0.66 -0.09 -0.55 8.37 8.28 3mvuA1 LEU 187 HA -0.10 -0.02 0.53 -0.75 4.35 4.01 3mvuA1 LEU 187 HB2 -0.57 0.12 0.18 -0.04 1.64 1.33 3mvuA1 LEU 187 HB3 -0.88 -0.05 -0.02 -0.04 1.64 0.65 3mvuA1 LEU 187 HG -0.13 0.04 0.06 -0.04 1.64 1.57 3mvuA1 LEU 187 HD13 -0.39 -0.01 -0.09 -0.04 0.93 0.40 3mvuA1 LEU 187 HD23 -0.00 -0.02 -0.01 -0.04 0.89 0.81 3mvuA1 GLU 188 H -0.07 0.55 -0.10 -0.55 8.60 8.43 3mvuA1 GLU 188 HA 0.12 0.19 0.23 -0.75 4.29 4.07 3mvuA1 GLU 188 HB2 0.10 0.02 0.09 -0.04 2.09 2.26 3mvuA1 GLU 188 HB3 0.03 0.08 0.15 -0.04 1.99 2.21 3mvuA1 GLU 188 HG2 0.04 0.03 -0.26 -0.04 2.34 2.11 3mvuA1 GLU 188 HG3 0.08 -0.13 -0.20 -0.04 2.34 2.05 3mvuA1 ARG 189 H 0.00 0.60 -0.14 -0.55 8.46 8.37 3mvuA1 ARG 189 HA 0.02 -0.00 0.41 -0.75 4.34 4.01 3mvuA1 ARG 189 HB2 0.01 -0.03 0.13 -0.04 1.90 1.97 3mvuA1 ARG 189 HB3 0.00 0.09 0.21 -0.04 1.80 2.06 3mvuA1 ARG 189 HG2 0.01 0.03 -0.26 -0.04 1.67 1.41 3mvuA1 ARG 189 HG3 0.01 -0.02 0.01 -0.04 1.67 1.63 3mvuA1 ARG 189 HD2 0.01 -0.04 0.00 -0.04 3.22 3.15 3mvuA1 ARG 189 HD3 0.01 -0.04 0.02 -0.04 3.22 3.17 3mvuA1 ARG 190 H 0.00 0.37 -0.21 -0.55 8.46 8.07 3mvuA1 ARG 190 HA 0.02 0.10 0.55 -0.75 4.34 4.26 3mvuA1 ARG 190 HB2 0.01 0.07 0.19 -0.04 1.90 2.13 3mvuA1 ARG 190 HB3 0.02 -0.07 0.02 -0.04 1.80 1.73 3mvuA1 ARG 190 HG2 0.01 -0.00 0.05 -0.04 1.67 1.68 3mvuA1 ARG 190 HG3 0.00 -0.01 0.04 -0.04 1.67 1.66 3mvuA1 ARG 190 HD2 -0.01 0.05 0.03 -0.04 3.22 3.25 3mvuA1 ARG 190 HD3 -0.00 -0.08 0.05 -0.04 3.22 3.15 3mvuA1 LEU 191 H 0.04 0.71 0.12 -0.55 8.37 8.68 3mvuA1 LEU 191 HA 0.05 0.16 0.87 -0.75 4.35 4.69 3mvuA1 LEU 191 HB2 0.13 0.11 0.10 -0.04 1.64 1.95 3mvuA1 LEU 191 HB3 0.12 -0.08 0.15 -0.04 1.64 1.79 3mvuA1 LEU 191 HG 0.06 -0.02 -0.04 -0.04 1.64 1.59 3mvuA1 LEU 191 HD13 0.16 -0.03 -0.01 -0.04 0.93 1.01 3mvuA1 LEU 191 HD23 0.07 0.02 -0.07 -0.04 0.89 0.86 3mvuA1 GLY 192 H 0.06 0.35 -0.04 -0.55 8.43 8.25 3mvuA1 GLY 192 HA2 0.04 0.12 0.34 -0.51 4.01 4.00 3mvuA1 GLY 192 HA3 0.04 0.08 0.62 -0.51 4.01 4.24 3mvuA1 ALA 193 H 0.02 0.16 0.15 -0.55 8.40 8.18 3mvuA1 ALA 193 HA 0.07 0.07 0.44 -0.75 4.34 4.16 3mvuA1 ALA 193 HB3 -0.01 0.02 0.11 -0.04 1.41 1.48 3mvuA1 GLU 194 H -0.05 0.12 -0.19 -0.55 8.60 7.93 3mvuA1 GLU 194 HA -0.29 0.14 0.68 -0.75 4.29 4.06 3mvuA1 PHE 195 H -0.43 0.42 -0.41 -0.55 8.34 7.36 3mvuA1 PHE 195 HA -0.08 0.15 0.08 -0.75 4.62 4.01 3mvuA1 PHE 195 HB2 -0.05 -0.09 0.02 -0.04 3.15 2.99 3mvuA1 PHE 195 HB3 -0.06 0.27 -0.12 -0.04 3.06 3.11 3mvuA1 PHE 195 HD2 -0.49 0.09 -0.16 -0.04 7.28 6.69 3mvuA1 PHE 195 HE2 -0.49 0.01 -0.00 -0.04 7.38 6.86 3mvuA1 PHE 195 HZ -0.14 -0.10 -0.06 -0.04 7.32 6.98 3mvuA1 THR 196 H -0.81 0.11 -0.31 -0.55 8.28 6.72 3mvuA1 THR 196 HA -0.97 0.06 0.42 -0.75 4.39 3.15 3mvuA1 THR 196 HB -0.56 0.03 0.09 -0.04 4.32 3.85 3mvuA1 THR 196 HG23 -1.38 0.00 -0.00 -0.04 1.22 -0.20 3mvuA1 SER 197 H -0.16 0.47 -0.36 -0.55 8.46 7.86 3mvuA1 SER 197 HA -0.02 0.14 0.72 -0.75 4.49 4.57 3mvuA1 SER 197 HB2 -0.06 0.17 0.08 -0.04 3.95 4.10 3mvuA1 SER 197 HB3 -0.03 -0.03 0.10 -0.04 3.93 3.93 3mvuA1 SER 198 H 0.06 0.33 -0.19 -0.55 8.46 8.10 3mvuA1 SER 198 HA 0.06 0.19 0.74 -0.75 4.49 4.73 3mvuA1 SER 198 HB2 0.09 0.15 0.16 -0.04 3.95 4.31 3mvuA1 SER 198 HB3 0.17 0.15 0.20 -0.04 3.93 4.41 3mvuA1 PRO 199 HA 0.09 0.13 0.55 -0.51 4.44 4.70 3mvuA1 PRO 199 HB2 0.05 0.00 0.03 -0.04 2.28 2.32 3mvuA1 PRO 199 HB3 0.05 0.05 0.12 -0.04 2.02 2.20 3mvuA1 PRO 199 HG2 0.04 0.06 0.11 -0.04 2.03 2.19 3mvuA1 PRO 199 HG3 0.04 0.09 0.11 -0.04 2.03 2.24 3mvuA1 PRO 199 HD2 0.05 0.07 0.26 -0.04 3.68 4.02 3mvuA1 PRO 199 HD3 0.05 0.29 0.28 -0.04 3.65 4.22 3mvuA1 ARG 200 H 0.11 0.15 -0.30 -0.55 8.46 7.86 3mvuA1 ARG 200 HA 0.06 0.00 0.39 -0.75 4.34 4.04 3mvuA1 ARG 200 HB2 0.14 0.05 0.01 -0.04 1.90 2.05 3mvuA1 ARG 200 HB3 0.10 0.00 -0.04 -0.04 1.80 1.81 3mvuA1 ARG 200 HG2 0.06 0.00 0.03 -0.04 1.67 1.72 3mvuA1 ARG 200 HG3 0.06 0.07 0.02 -0.04 1.67 1.77 3mvuA1 ARG 200 HD2 0.04 -0.04 0.04 -0.04 3.22 3.22 3mvuA1 ARG 200 HD3 0.03 0.06 0.01 -0.04 3.22 3.27 3mvuA1 TRP 201 H 0.31 0.52 -0.38 -0.55 7.97 7.87 3mvuA1 TRP 201 HA 0.06 0.01 0.26 -0.75 4.62 4.20 3mvuA1 TRP 201 HB2 0.10 0.18 0.14 -0.04 3.23 3.61 3mvuA1 TRP 201 HB3 0.04 0.20 0.10 -0.04 3.23 3.54 3mvuA1 TRP 201 HD1 0.01 0.08 -0.04 -0.04 7.22 7.24 3mvuA1 TRP 201 HE1 -0.01 0.04 -0.01 -0.04 10.20 10.18 3mvuA1 TRP 201 HE3 0.12 -0.02 -0.06 -0.04 7.59 7.59 3mvuA1 TRP 201 HZ2 -0.00 -0.00 0.02 -0.04 7.44 7.42 3mvuA1 TRP 201 HZ3 -0.03 -0.02 -0.06 -0.04 7.13 6.97 3mvuA1 TRP 201 HH2 0.06 0.14 0.02 -0.04 7.19 7.37 3mvuA1 SER 202 H 0.12 0.29 -0.22 -0.55 8.46 8.10 3mvuA1 SER 202 HA -0.17 0.00 0.34 -0.75 4.49 3.91 3mvuA1 SER 202 HB2 -0.01 0.00 0.05 -0.04 3.95 3.95 3mvuA1 SER 202 HB3 0.05 0.00 0.10 -0.04 3.93 4.04 3mvuA1 ARG 203 H -0.01 0.24 -0.22 -0.55 8.46 7.92 3mvuA1 ARG 203 HA -0.02 0.06 0.47 -0.75 4.34 4.10 3mvuA1 ARG 203 HB2 0.01 0.01 0.11 -0.04 1.90 1.98 3mvuA1 ARG 203 HB3 0.00 0.12 0.17 -0.04 1.80 2.06 3mvuA1 ARG 203 HG2 0.00 -0.01 -0.03 -0.04 1.67 1.59 3mvuA1 ARG 203 HG3 -0.00 -0.01 -0.24 -0.04 1.67 1.37 3mvuA1 ARG 203 HD2 0.02 -0.02 0.05 -0.04 3.22 3.22 3mvuA1 ARG 203 HD3 0.01 0.01 0.01 -0.04 3.22 3.21 3mvuA1 LEU 204 H -0.10 0.55 -0.07 -0.55 8.37 8.20 3mvuA1 LEU 204 HA -0.05 0.03 0.45 -0.75 4.35 4.02 3mvuA1 LEU 204 HB2 -0.29 0.10 0.10 -0.04 1.64 1.52 3mvuA1 LEU 204 HB3 -0.13 0.01 -0.01 -0.04 1.64 1.47 3mvuA1 LEU 204 HG 0.01 0.09 -0.04 -0.04 1.64 1.66 3mvuA1 LEU 204 HD13 0.14 -0.01 -0.12 -0.04 0.93 0.90 3mvuA1 LEU 204 HD23 -0.00 0.01 -0.22 -0.04 0.89 0.64 3mvuA1 CYS 205 H -0.51 0.59 -0.10 -0.55 8.50 7.93 3mvuA1 CYS 205 HA -0.33 0.05 0.37 -0.75 4.58 3.91 3mvuA1 CYS 205 HB2 -0.35 0.05 0.11 -0.04 2.97 2.74 3mvuA1 CYS 205 HB3 -0.25 0.00 -0.04 -0.04 2.97 2.64 3mvuA1 GLN 206 H -0.09 0.41 -0.29 -0.55 8.47 7.96 3mvuA1 GLN 206 HA 0.06 0.04 0.44 -0.75 4.36 4.15 3mvuA1 GLN 206 HB2 -0.01 0.05 0.14 -0.04 2.15 2.29 3mvuA1 GLN 206 HB3 0.02 0.12 0.20 -0.04 2.02 2.32 3mvuA1 GLN 206 HG2 0.09 -0.03 -0.15 -0.04 2.40 2.27 3mvuA1 GLN 206 HG3 0.05 -0.02 0.05 -0.04 2.39 2.43 3mvuA1 GLN 206 HE21 0.02 -0.02 -0.01 -0.04 6.97 6.92 3mvuA1 GLN 206 HE22 0.02 0.00 -0.00 -0.04 7.69 7.67 3mvuA1 THR 207 H 0.06 0.58 -0.04 -0.55 8.28 8.33 3mvuA1 THR 207 HA 0.29 -0.02 0.46 -0.75 4.39 4.37 3mvuA1 THR 207 HB 0.08 0.08 0.15 -0.04 4.32 4.59 3mvuA1 THR 207 HG23 0.10 0.02 -0.14 -0.04 1.22 1.16 3mvuA1 PHE 208 H 0.23 0.57 -0.17 -0.55 8.34 8.41 3mvuA1 PHE 208 HA 0.14 0.19 0.47 -0.75 4.62 4.66 3mvuA1 PHE 208 HB2 0.02 -0.01 0.12 -0.04 3.15 3.23 3mvuA1 PHE 208 HB3 -0.01 0.07 0.14 -0.04 3.06 3.22 3mvuA1 PHE 208 HD2 0.14 0.02 -0.16 -0.04 7.28 7.23 3mvuA1 PHE 208 HE2 0.22 -0.07 -0.06 -0.04 7.38 7.43 3mvuA1 PHE 208 HZ -0.38 0.00 -0.02 -0.04 7.32 6.89 3mvuA1 HIS 209 H 0.33 0.61 -0.18 -0.55 8.41 8.63 3mvuA1 HIS 209 HA 0.24 -0.02 0.41 -0.75 4.63 4.50 3mvuA1 HIS 209 HB2 0.12 0.07 0.08 -0.04 3.26 3.50 3mvuA1 HIS 209 HB3 0.07 0.08 0.19 -0.04 3.20 3.49 3mvuA1 HIS 209 HD2 0.16 0.05 0.13 -0.04 6.97 7.26 3mvuA1 HIS 209 HE1 0.02 -0.03 -0.04 -0.04 7.75 7.66 3mvuA1 THR 210 H 0.10 0.71 -0.05 -0.55 8.28 8.49 3mvuA1 THR 210 HA -0.23 -0.03 0.51 -0.75 4.39 3.88 3mvuA1 THR 210 HB -0.11 0.14 0.17 -0.04 4.32 4.48 3mvuA1 THR 210 HG23 -0.63 -0.03 -0.06 -0.04 1.22 0.47 3mvuA1 ALA 211 H -0.08 0.62 -0.12 -0.55 8.40 8.27 3mvuA1 ALA 211 HA -0.41 -0.04 0.41 -0.75 4.34 3.55 3mvuA1 ALA 211 HB3 0.10 0.03 0.19 -0.04 1.41 1.69 3mvuA1 THR 212 H -0.21 0.55 -0.22 -0.55 8.28 7.86 3mvuA1 THR 212 HA -0.42 0.00 0.42 -0.75 4.39 3.64 3mvuA1 THR 212 HB -0.05 0.15 0.19 -0.04 4.32 4.57 3mvuA1 THR 212 HG23 0.19 -0.04 -0.22 -0.04 1.22 1.11 3mvuA1 GLU 213 H -0.36 0.62 -0.05 -0.55 8.60 8.27 3mvuA1 GLU 213 HA -0.20 -0.03 0.50 -0.75 4.29 3.81 3mvuA1 GLU 213 HB2 -0.30 0.17 0.18 -0.04 2.09 2.11 3mvuA1 GLU 213 HB3 -0.18 -0.08 0.02 -0.04 1.99 1.70 3mvuA1 GLU 213 HG2 -0.19 -0.08 0.06 -0.04 2.34 2.08 3mvuA1 GLU 213 HG3 -0.60 0.20 0.10 -0.04 2.34 2.00 3mvuA1 LEU 214 H -0.46 0.58 -0.16 -0.55 8.37 7.78 3mvuA1 LEU 214 HA -0.32 -0.03 0.59 -0.75 4.35 3.84 3mvuA1 LEU 214 HB2 -0.89 0.16 0.15 -0.04 1.64 1.02 3mvuA1 LEU 214 HB3 -0.60 -0.07 0.05 -0.04 1.64 0.97 3mvuA1 LEU 214 HG -0.46 0.17 0.02 -0.04 1.64 1.32 3mvuA1 LEU 214 HD13 -0.56 -0.01 -0.10 -0.04 0.93 0.21 3mvuA1 LEU 214 HD23 -0.19 -0.03 -0.06 -0.04 0.89 0.57 3mvuA1 GLU 215 H -0.75 0.60 -0.12 -0.55 8.60 7.78 3mvuA1 GLU 215 HA -0.58 -0.01 0.56 -0.75 4.29 3.51 3mvuA1 GLU 215 HB2 -1.13 0.22 0.19 -0.04 2.09 1.33 3mvuA1 GLU 215 HB3 -1.39 -0.06 -0.07 -0.04 1.99 0.43 3mvuA1 GLU 215 HG2 -0.62 0.10 0.01 -0.04 2.34 1.78 3mvuA1 GLU 215 HG3 -0.98 0.01 -0.14 -0.04 2.34 1.18 3mvuA1 VAL 216 H -0.31 0.53 -0.08 -0.55 8.24 7.83 3mvuA1 VAL 216 HA 0.10 0.02 0.48 -0.75 4.13 3.98 3mvuA1 VAL 216 HB -0.05 0.19 0.19 -0.04 2.12 2.41 3mvuA1 VAL 216 HG13 0.19 -0.02 -0.10 -0.04 0.97 1.00 3mvuA1 VAL 216 HG23 0.08 0.04 -0.09 -0.04 0.95 0.94 3mvuA1 GLY 217 H -0.15 0.51 -0.17 -0.55 8.43 8.07 3mvuA1 GLY 217 HA2 -0.02 -0.05 0.38 -0.51 4.01 3.81 3mvuA1 GLY 217 HA3 -0.08 0.03 0.31 -0.51 4.01 3.77 3mvuA1 PHE 218 H -0.09 0.49 -0.18 -0.55 8.34 8.00 3mvuA1 PHE 218 HA -0.12 -0.07 0.39 -0.75 4.62 4.06 3mvuA1 PHE 218 HB2 -0.21 0.07 0.12 -0.04 3.15 3.09 3mvuA1 PHE 218 HB3 -0.55 0.10 0.12 -0.04 3.06 2.69 3mvuA1 PHE 218 HD2 -0.21 0.05 -0.15 -0.04 7.28 6.92 3mvuA1 PHE 218 HE2 -0.09 -0.04 -0.03 -0.04 7.38 7.18 3mvuA1 PHE 218 HZ -0.27 -0.03 -0.23 -0.04 7.32 6.75 3mvuA1 TRP 219 H -0.17 0.52 -0.08 -0.55 7.97 7.70 3mvuA1 TRP 219 HA -0.52 0.01 0.44 -0.75 4.62 3.80 3mvuA1 TRP 219 HB2 -0.96 0.16 0.21 -0.04 3.23 2.60 3mvuA1 TRP 219 HB3 -0.86 -0.23 0.02 -0.04 3.23 2.12 3mvuA1 TRP 219 HD1 -0.11 0.02 0.12 -0.04 7.22 7.20 3mvuA1 TRP 219 HE1 0.05 0.15 -0.02 -0.04 10.20 10.34 3mvuA1 TRP 219 HE3 -1.35 0.04 -0.03 -0.04 7.59 6.21 3mvuA1 TRP 219 HZ2 -0.29 0.03 -0.07 -0.04 7.44 7.07 3mvuA1 TRP 219 HZ3 -1.25 -0.01 -0.07 -0.04 7.13 5.76 3mvuA1 TRP 219 HH2 -0.28 -0.01 -0.06 -0.04 7.19 6.80 3mvuA1 GLN 220 H -0.01 0.57 -0.13 -0.55 8.47 8.35 3mvuA1 GLN 220 HA 0.21 -0.06 0.27 -0.75 4.36 4.02 3mvuA1 GLN 220 HB2 0.18 0.03 0.08 -0.04 2.15 2.40 3mvuA1 GLN 220 HB3 0.06 0.10 0.15 -0.04 2.02 2.28 3mvuA1 GLN 220 HG2 0.09 -0.04 0.04 -0.04 2.40 2.45 3mvuA1 GLN 220 HG3 0.08 -0.00 0.08 -0.04 2.39 2.51 3mvuA1 GLN 220 HE21 0.08 -0.03 0.01 -0.04 6.97 6.99 3mvuA1 GLN 220 HE22 0.07 0.01 0.02 -0.04 7.69 7.75 3mvuA1 GLY 222 HA2 0.14 -0.13 0.29 -0.51 4.01 3.80 3mvuA1 GLY 222 HA3 0.03 -0.02 0.23 -0.51 4.01 3.74 3mvuA1 LEU 223 H 0.24 0.54 -0.92 -0.55 8.37 7.69 3mvuA1 LEU 223 HA 0.21 -0.03 0.58 -0.75 4.35 4.36 3mvuA1 LEU 223 HB2 0.18 0.19 0.11 -0.04 1.64 2.07 3mvuA1 LEU 223 HB3 0.11 -0.10 0.15 -0.04 1.64 1.76 3mvuA1 LEU 223 HG 0.41 0.17 -0.05 -0.04 1.64 2.13 3mvuA1 LEU 223 HD13 0.19 -0.06 -0.04 -0.04 0.93 0.98 3mvuA1 LEU 223 HD23 0.02 -0.03 -0.06 -0.04 0.89 0.78 3mvuA1 THR 224 H 0.16 0.18 -0.28 -0.55 8.28 7.79 3mvuA1 THR 224 HA 0.02 0.15 0.84 -0.75 4.39 4.65 3mvuA1 THR 224 HB 0.01 -0.06 0.13 -0.04 4.32 4.35 3mvuA1 THR 224 HG23 0.05 -0.01 -0.13 -0.04 1.22 1.09 3mvuA1 PRO 225 HA -1.10 0.11 0.28 -0.51 4.44 3.21 3mvuA1 PRO 225 HB2 -0.16 -0.02 0.01 -0.04 2.28 2.08 3mvuA1 PRO 225 HB3 -0.25 0.07 0.04 -0.04 2.02 1.83 3mvuA1 PRO 225 HG2 -0.04 -0.01 -0.05 -0.04 2.03 1.89 3mvuA1 PRO 225 HG3 0.03 -0.05 -0.17 -0.04 2.03 1.80 3mvuA1 PRO 225 HD2 0.01 0.26 -0.17 -0.04 3.68 3.73 3mvuA1 PRO 225 HD3 0.11 0.29 -0.29 -0.04 3.65 3.71