============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 60 rings ring int. center anis. iso. PHE 4 1.000 -20.058 -27.798 0.836 -99.200 -91.000 PHE 12 1.000 -17.494 -32.916 12.989 -99.200 -91.000 TRP 16 1.040 -17.196 -36.362 17.113 -99.200 -91.000 TRP6 16 1.020 -16.291 -34.308 17.825 -99.200 -91.000 HIS 25 0.900 9.860 -35.963 21.141 -99.200 -91.000 PHE 29 1.000 7.142 -28.272 15.661 -99.200 -91.000 PHE 40 1.000 -6.879 -19.867 27.960 -99.200 -91.000 HIS 48 0.900 9.583 -29.656 11.141 -99.200 -91.000 HIS 54 0.900 8.921 -19.281 9.789 -99.200 -91.000 TYR 55 0.840 4.029 -25.699 10.604 -99.200 -91.000 HIS 73 0.900 -15.009 -25.240 28.301 -99.200 -91.000 PHE 86 1.000 -17.007 -23.654 5.567 -99.200 -91.000 PHE 88 1.000 -14.126 -18.508 4.367 -99.200 -91.000 PHE 94 1.000 3.531 -31.242 12.332 -99.200 -91.000 PHE 96 1.000 4.138 -31.529 19.818 -99.200 -91.000 TYR 103 0.840 3.989 -28.617 23.716 -99.200 -91.000 TYR 108 0.840 2.865 -16.430 11.027 -99.200 -91.000 PHE 115 1.000 -8.489 -5.422 19.453 -99.200 -91.000 HIS 117 0.900 -4.871 -5.625 9.810 -99.200 -91.000 PHE 124 1.000 -12.407 -3.629 9.168 -99.200 -91.000 HIS 128 0.900 -12.499 -4.139 5.217 -99.200 -91.000 PHE 131 1.000 -13.769 -10.494 1.476 -99.200 -91.000 TYR 132 0.840 -12.636 -8.666 6.707 -99.200 -91.000 PHE 140 1.000 -20.572 -18.078 13.776 -99.200 -91.000 TYR 142 0.840 -18.034 -27.186 8.044 -99.200 -91.000 HIS 144 0.900 -24.648 -22.186 14.234 -99.200 -91.000 TYR 150 0.840 -15.883 -19.708 17.154 -99.200 -91.000 TYR 165 0.840 -11.272 -14.537 0.478 -99.200 -91.000 PHE 171 1.000 -12.647 -23.893 15.810 -99.200 -91.000 PHE 173 1.000 -14.218 -19.985 26.243 -99.200 -91.000 TRP 182 1.040 -28.500 -25.201 30.925 -99.200 -91.000 TRP6 182 1.020 -29.951 -24.263 32.540 -99.200 -91.000 TYR 189 0.840 -18.118 -9.427 19.933 -99.200 -91.000 TYR 200 0.840 -25.559 -20.696 26.046 -99.200 -91.000 TRP 206 1.040 -27.576 -17.876 13.608 -99.200 -91.000 TRP6 206 1.020 -26.025 -17.735 11.822 -99.200 -91.000 TRP 207 1.040 -26.142 -10.922 21.017 -99.200 -91.000 TRP6 207 1.020 -28.025 -9.562 21.525 -99.200 -91.000 TYR 214 0.840 -23.360 -1.264 16.757 -99.200 -91.000 TYR 220 0.840 -19.603 3.249 18.311 -99.200 -91.000 PHE 223 1.000 -25.808 -4.460 23.120 -99.200 -91.000 PHE 224 1.000 -19.131 1.992 24.165 -99.200 -91.000 TYR 232 0.840 -21.804 -9.266 31.769 -99.200 -91.000 PHE 242 1.000 -28.880 -0.044 14.904 -99.200 -91.000 HIS 245 0.900 -21.109 5.325 10.122 -99.200 -91.000 PHE 246 1.000 -23.891 0.842 11.829 -99.200 -91.000 PHE 266 1.000 -34.099 -11.966 9.791 -99.200 -91.000 HIS 279 0.900 -31.379 -7.680 5.802 -99.200 -91.000 TRP 281 1.040 -25.336 -4.641 5.068 -99.200 -91.000 TRP6 281 1.020 -23.583 -5.976 5.942 -99.200 -91.000 PHE 282 1.000 -24.806 -10.633 4.737 -99.200 -91.000 TRP 287 1.040 -24.868 -15.458 0.025 -99.200 -91.000 TRP6 287 1.020 -23.906 -14.950 2.133 -99.200 -91.000 TYR 291 0.840 -16.905 -23.563 -0.221 -99.200 -91.000 PHE 299 1.000 -6.297 -4.322 5.369 -99.200 -91.000 PHE 303 1.000 4.583 -11.787 0.471 -99.200 -91.000 PHE 312 1.000 0.405 -12.052 14.416 -99.200 -91.000 TYR 315 0.840 0.989 -10.558 22.973 -99.200 -91.000 PHE 331 1.000 -5.397 -32.260 30.190 -99.200 -91.000 PHE 334 1.000 -3.831 -32.281 23.243 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3mvjE1 VAL 15 HA 0.03 0.02 0.23 -0.75 4.13 3.66 3mvjE1 VAL 15 HB -0.03 -0.00 0.07 -0.04 2.12 2.13 3mvjE1 VAL 15 HG13 -0.02 -0.00 -0.18 -0.04 0.97 0.73 3mvjE1 VAL 15 HG23 -0.10 0.02 0.01 -0.04 0.95 0.84 3mvjE1 LYS 16 H 0.02 0.20 0.12 -0.55 8.42 8.20 3mvjE1 LYS 16 HA 0.04 0.11 0.56 -0.75 4.32 4.27 3mvjE1 LYS 16 HB2 0.01 0.03 0.14 -0.04 1.87 2.00 3mvjE1 LYS 16 HB3 0.01 -0.01 0.15 -0.04 1.79 1.90 3mvjE1 LYS 16 HG2 0.01 -0.01 -0.08 -0.04 1.46 1.34 3mvjE1 LYS 16 HG3 0.00 0.04 0.05 -0.04 1.46 1.51 3mvjE1 LYS 16 HD2 0.01 -0.02 -0.00 -0.04 1.69 1.63 3mvjE1 LYS 16 HD3 0.00 0.01 -0.04 -0.04 1.68 1.62 3mvjE1 LYS 16 HE2 -0.00 0.02 0.01 -0.04 2.99 2.98 3mvjE1 LYS 16 HE3 -0.00 -0.00 0.02 -0.04 2.99 2.97 3mvjE1 GLU 17 H 0.05 0.18 -0.12 -0.55 8.60 8.16 3mvjE1 GLU 17 HA 0.02 0.10 0.43 -0.75 4.29 4.09 3mvjE1 GLU 17 HB2 0.03 0.01 0.09 -0.04 2.09 2.18 3mvjE1 GLU 17 HB3 0.06 0.02 0.09 -0.04 1.99 2.11 3mvjE1 GLU 17 HG2 0.03 0.03 -0.15 -0.04 2.34 2.21 3mvjE1 GLU 17 HG3 0.02 -0.01 0.02 -0.04 2.34 2.33 3mvjE1 PHE 18 H 0.18 0.15 -0.15 -0.55 8.34 7.96 3mvjE1 PHE 18 HA 0.00 0.04 0.41 -0.75 4.62 4.32 3mvjE1 PHE 18 HB2 -0.04 -0.01 0.11 -0.04 3.15 3.16 3mvjE1 PHE 18 HB3 -0.03 0.16 0.10 -0.04 3.06 3.25 3mvjE1 PHE 18 HD2 -0.00 0.01 -0.11 -0.04 7.28 7.14 3mvjE1 PHE 18 HE2 0.14 0.02 -0.01 -0.04 7.38 7.48 3mvjE1 PHE 18 HZ 0.13 0.05 0.01 -0.04 7.32 7.47 3mvjE1 LEU 19 H 0.14 0.31 -0.54 -0.55 8.37 7.74 3mvjE1 LEU 19 HA 0.01 0.06 0.47 -0.75 4.35 4.14 3mvjE1 LEU 19 HB2 0.09 0.08 0.17 -0.04 1.64 1.94 3mvjE1 LEU 19 HB3 0.02 0.02 -0.05 -0.04 1.64 1.59 3mvjE1 LEU 19 HG 0.05 0.03 0.03 -0.04 1.64 1.71 3mvjE1 LEU 19 HD13 0.41 -0.00 -0.07 -0.04 0.93 1.22 3mvjE1 LEU 19 HD23 0.07 0.00 -0.05 -0.04 0.89 0.87 3mvjE1 ALA 20 H -0.00 0.44 -0.01 -0.55 8.40 8.28 3mvjE1 ALA 20 HA -0.03 0.05 0.62 -0.75 4.34 4.23 3mvjE1 ALA 20 HB3 -0.01 0.02 0.16 -0.04 1.41 1.53 3mvjE1 LYS 21 H -0.08 0.46 -0.17 -0.55 8.42 8.08 3mvjE1 LYS 21 HA -0.04 0.05 0.61 -0.75 4.32 4.18 3mvjE1 LYS 21 HB2 -0.17 0.12 0.11 -0.04 1.87 1.89 3mvjE1 LYS 21 HB3 -0.07 -0.02 0.06 -0.04 1.79 1.72 3mvjE1 LYS 21 HG2 -0.03 -0.04 -0.02 -0.04 1.46 1.34 3mvjE1 LYS 21 HG3 -0.04 0.14 0.01 -0.04 1.46 1.53 3mvjE1 LYS 21 HD2 -0.02 0.01 -0.00 -0.04 1.69 1.64 3mvjE1 LYS 21 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.58 3mvjE1 LYS 21 HE2 0.01 -0.06 -0.07 -0.04 2.99 2.83 3mvjE1 LYS 21 HE3 -0.03 0.04 -0.03 -0.04 2.99 2.93 3mvjE1 ALA 22 H -0.20 0.35 -0.10 -0.55 8.40 7.90 3mvjE1 ALA 22 HA -0.03 0.05 0.45 -0.75 4.34 4.06 3mvjE1 ALA 22 HB3 0.00 0.04 0.15 -0.04 1.41 1.55 3mvjE1 LYS 23 H -0.07 0.54 -0.12 -0.55 8.42 8.22 3mvjE1 LYS 23 HA -0.05 0.05 0.53 -0.75 4.32 4.10 3mvjE1 LYS 23 HB2 -0.10 0.09 0.14 -0.04 1.87 1.96 3mvjE1 LYS 23 HB3 -0.04 0.06 0.18 -0.04 1.79 1.94 3mvjE1 LYS 23 HG2 -0.01 -0.05 -0.10 -0.04 1.46 1.26 3mvjE1 LYS 23 HG3 -0.07 -0.01 0.09 -0.04 1.46 1.43 3mvjE1 LYS 23 HD2 -0.08 0.09 0.07 -0.04 1.69 1.73 3mvjE1 LYS 23 HD3 -0.04 -0.07 0.03 -0.04 1.68 1.56 3mvjE1 LYS 23 HE2 -0.04 -0.06 0.01 -0.04 2.99 2.85 3mvjE1 LYS 23 HE3 -0.10 0.05 0.06 -0.04 2.99 2.96 3mvjE1 GLU 24 H -0.01 0.46 -0.14 -0.55 8.60 8.37 3mvjE1 GLU 24 HA 0.03 -0.00 0.49 -0.75 4.29 4.05 3mvjE1 GLU 24 HB2 -0.00 0.10 0.19 -0.04 2.09 2.34 3mvjE1 GLU 24 HB3 0.00 0.07 0.10 -0.04 1.99 2.13 3mvjE1 GLU 24 HG2 0.02 -0.02 0.08 -0.04 2.34 2.37 3mvjE1 GLU 24 HG3 0.01 -0.04 0.06 -0.04 2.34 2.33 3mvjE1 ASP 25 H 0.03 0.49 -0.23 -0.55 8.40 8.15 3mvjE1 ASP 25 HA 0.04 -0.02 0.44 -0.75 4.63 4.34 3mvjE1 ASP 25 HB2 0.08 0.14 0.19 -0.04 2.71 3.08 3mvjE1 ASP 25 HB3 0.07 -0.00 0.07 -0.04 2.70 2.79 3mvjE1 PHE 26 H 0.20 0.34 -0.19 -0.55 8.34 8.13 3mvjE1 PHE 26 HA 0.05 0.25 0.46 -0.75 4.62 4.63 3mvjE1 PHE 26 HB2 -0.01 0.01 0.11 -0.04 3.15 3.22 3mvjE1 PHE 26 HB3 -0.09 -0.00 0.25 -0.04 3.06 3.18 3mvjE1 PHE 26 HD2 -0.10 0.05 -0.22 -0.04 7.28 6.98 3mvjE1 PHE 26 HE2 -0.46 -0.02 -0.09 -0.04 7.38 6.77 3mvjE1 PHE 26 HZ -1.10 -0.04 -0.09 -0.04 7.32 6.05 3mvjE1 LEU 27 H 0.16 0.63 0.05 -0.55 8.37 8.66 3mvjE1 LEU 27 HA -0.02 0.01 0.51 -0.75 4.35 4.10 3mvjE1 LEU 27 HB2 0.07 0.16 0.18 -0.04 1.64 2.00 3mvjE1 LEU 27 HB3 0.06 -0.05 -0.01 -0.04 1.64 1.60 3mvjE1 LEU 27 HG 0.06 -0.05 0.03 -0.04 1.64 1.63 3mvjE1 LEU 27 HD13 0.09 -0.00 0.01 -0.04 0.93 0.98 3mvjE1 LEU 27 HD23 0.03 -0.00 -0.03 -0.04 0.89 0.84 3mvjE1 LYS 28 H 0.03 0.42 -0.28 -0.55 8.42 8.04 3mvjE1 LYS 28 HA 0.02 -0.05 0.43 -0.75 4.32 3.97 3mvjE1 LYS 28 HB2 0.02 0.16 0.18 -0.04 1.87 2.19 3mvjE1 LYS 28 HB3 0.01 0.04 -0.01 -0.04 1.79 1.79 3mvjE1 LYS 28 HG2 0.01 -0.05 0.06 -0.04 1.46 1.44 3mvjE1 LYS 28 HG3 0.02 -0.05 0.05 -0.04 1.46 1.44 3mvjE1 LYS 28 HD2 0.01 -0.07 0.02 -0.04 1.69 1.60 3mvjE1 LYS 28 HD3 0.02 0.08 0.04 -0.04 1.68 1.77 3mvjE1 LYS 28 HE2 0.01 0.05 0.01 -0.04 2.99 3.03 3mvjE1 LYS 28 HE3 0.01 -0.03 0.01 -0.04 2.99 2.93 3mvjE1 LYS 29 H -0.01 0.33 -0.22 -0.55 8.42 7.96 3mvjE1 LYS 29 HA -0.02 0.13 0.31 -0.75 4.32 3.98 3mvjE1 LYS 29 HB2 -0.06 0.11 0.21 -0.04 1.87 2.09 3mvjE1 LYS 29 HB3 -0.02 0.03 0.01 -0.04 1.79 1.76 3mvjE1 LYS 29 HG2 0.00 -0.05 0.06 -0.04 1.46 1.44 3mvjE1 LYS 29 HG3 0.02 0.10 0.15 -0.04 1.46 1.70 3mvjE1 LYS 29 HD2 0.06 0.21 0.09 -0.04 1.69 2.01 3mvjE1 LYS 29 HD3 0.02 0.11 0.10 -0.04 1.68 1.87 3mvjE1 LYS 29 HE2 0.03 -0.10 0.04 -0.04 2.99 2.91 3mvjE1 LYS 29 HE3 0.06 -0.06 -0.03 -0.04 2.99 2.92 3mvjE1 TRP 30 H -0.07 0.63 -0.04 -0.55 7.97 7.94 3mvjE1 TRP 30 HA -0.27 0.02 0.45 -0.75 4.62 4.05 3mvjE1 TRP 30 HB2 -0.76 0.11 0.07 -0.04 3.23 2.61 3mvjE1 TRP 30 HB3 -0.23 -0.00 0.11 -0.04 3.23 3.07 3mvjE1 TRP 30 HD1 -0.05 -0.03 -0.10 -0.04 7.22 7.01 3mvjE1 TRP 30 HE1 0.02 -0.06 -0.05 -0.04 10.20 10.07 3mvjE1 TRP 30 HE3 -0.41 0.12 -0.11 -0.04 7.59 7.15 3mvjE1 TRP 30 HZ2 0.07 -0.06 -0.02 -0.04 7.44 7.39 3mvjE1 TRP 30 HZ3 0.08 -0.04 -0.32 -0.04 7.13 6.82 3mvjE1 TRP 30 HH2 0.11 -0.06 -0.05 -0.04 7.19 7.15 3mvjE1 GLU 31 H 0.08 0.52 -0.22 -0.55 8.60 8.43 3mvjE1 GLU 31 HA -0.06 -0.03 0.50 -0.75 4.29 3.95 3mvjE1 GLU 31 HB2 0.06 -0.08 0.10 -0.04 2.09 2.12 3mvjE1 GLU 31 HB3 0.02 0.16 0.21 -0.04 1.99 2.34 3mvjE1 GLU 31 HG2 0.01 -0.09 -0.01 -0.04 2.34 2.21 3mvjE1 GLU 31 HG3 -0.01 0.02 -0.23 -0.04 2.34 2.08 3mvjE1 SER 32 H -0.03 0.65 -0.01 -0.55 8.46 8.52 3mvjE1 SER 32 HA -0.05 0.11 0.84 -0.75 4.49 4.63 3mvjE1 SER 32 HB2 -0.02 0.02 0.20 -0.04 3.95 4.12 3mvjE1 SER 32 HB3 -0.02 -0.10 0.06 -0.04 3.93 3.82 3mvjE1 PRO 33 HA -0.08 0.33 0.25 -0.51 4.44 4.43 3mvjE1 PRO 33 HB2 -0.08 -0.22 0.14 -0.04 2.28 2.08 3mvjE1 PRO 33 HB3 -0.10 0.05 0.04 -0.04 2.02 1.97 3mvjE1 PRO 33 HG2 -0.13 -0.06 0.06 -0.04 2.03 1.86 3mvjE1 PRO 33 HG3 -0.18 0.16 0.02 -0.04 2.03 1.99 3mvjE1 PRO 33 HD2 -0.08 -0.05 0.13 -0.04 3.68 3.64 3mvjE1 PRO 33 HD3 -0.12 0.40 -0.38 -0.04 3.65 3.51 3mvjE1 ALA 34 H -0.04 -0.00 -0.04 -0.55 8.40 7.77 3mvjE1 ALA 34 HA -0.02 -0.13 0.38 -0.75 4.34 3.81 3mvjE1 ALA 34 HB3 -0.02 0.03 0.23 -0.04 1.41 1.61 3mvjE1 GLN 35 H -0.01 0.05 0.13 -0.55 8.47 8.09 3mvjE1 GLN 35 HA 0.01 -0.02 0.39 -0.75 4.36 3.99 3mvjE1 GLN 35 HB2 -0.00 0.12 -0.01 -0.04 2.15 2.21 3mvjE1 GLN 35 HB3 0.02 -0.07 0.14 -0.04 2.02 2.07 3mvjE1 GLN 35 HG2 0.01 -0.02 0.08 -0.04 2.40 2.43 3mvjE1 GLN 35 HG3 -0.00 -0.02 0.14 -0.04 2.39 2.46 3mvjE1 GLN 35 HE21 0.00 0.01 0.02 -0.04 6.97 6.96 3mvjE1 GLN 35 HE22 0.00 -0.03 0.03 -0.04 7.69 7.65 3mvjE1 ASN 36 H 0.03 0.07 0.10 -0.55 8.53 8.17 3mvjE1 ASN 36 HA 0.01 0.10 0.37 -0.75 4.76 4.48 3mvjE1 ASN 36 HB2 -0.01 0.38 -0.54 -0.04 2.88 2.67 3mvjE1 ASN 36 HB3 0.04 0.00 0.15 -0.04 2.79 2.94 3mvjE1 ASN 36 HD21 -0.06 0.03 -0.16 -0.04 7.03 6.80 3mvjE1 ASN 36 HD22 -0.05 -0.03 -0.06 -0.04 7.74 7.56 3mvjE1 THR 37 H 0.12 0.01 -0.09 -0.55 8.28 7.78 3mvjE1 THR 37 HA 0.30 0.30 0.11 -0.75 4.39 4.34 3mvjE1 THR 37 HB 0.12 -0.06 0.16 -0.04 4.32 4.50 3mvjE1 THR 37 HG23 0.13 0.06 0.13 -0.04 1.22 1.49 3mvjE1 ALA 38 H 0.02 0.32 0.19 -0.55 8.40 8.39 3mvjE1 ALA 38 HA -0.16 0.07 0.41 -0.75 4.34 3.90 3mvjE1 ALA 38 HB3 -0.30 0.04 -0.08 -0.04 1.41 1.03 3mvjE1 HIS 39 H -0.32 0.19 0.11 -0.55 8.41 7.85 3mvjE1 HIS 39 HA -0.50 0.20 0.80 -0.75 4.63 4.38 3mvjE1 HIS 39 HB2 -0.24 0.05 0.01 -0.04 3.26 3.04 3mvjE1 HIS 39 HB3 -0.24 -0.08 -0.04 -0.04 3.20 2.80 3mvjE1 HIS 39 HD2 -0.11 -0.05 -0.00 -0.04 6.97 6.76 3mvjE1 HIS 39 HE1 -0.03 0.04 0.03 -0.04 7.75 7.74 3mvjE1 LEU 40 H -0.48 0.19 0.07 -0.55 8.37 7.60 3mvjE1 LEU 40 HA -0.02 0.13 0.26 -0.75 4.35 3.96 3mvjE1 LEU 40 HB2 -0.24 -0.00 0.05 -0.04 1.64 1.41 3mvjE1 LEU 40 HB3 -0.12 0.01 -0.01 -0.04 1.64 1.47 3mvjE1 LEU 40 HG -0.46 -0.00 -0.10 -0.04 1.64 1.03 3mvjE1 LEU 40 HD13 0.01 0.00 -0.12 -0.04 0.93 0.78 3mvjE1 LEU 40 HD23 -0.01 0.02 -0.08 -0.04 0.89 0.77 3mvjE1 ASP 41 H -0.08 0.07 -0.15 -0.55 8.40 7.69 3mvjE1 ASP 41 HA -0.04 0.18 0.28 -0.75 4.63 4.29 3mvjE1 ASP 41 HB2 -0.03 0.06 0.12 -0.04 2.71 2.82 3mvjE1 ASP 41 HB3 -0.02 -0.02 0.06 -0.04 2.70 2.69 3mvjE1 GLN 42 H -0.19 0.23 -0.93 -0.55 8.47 7.03 3mvjE1 GLN 42 HA -0.41 0.09 0.61 -0.75 4.36 3.89 3mvjE1 GLN 42 HB2 -0.76 0.28 0.05 -0.04 2.15 1.68 3mvjE1 GLN 42 HB3 -1.05 -0.08 0.13 -0.04 2.02 0.98 3mvjE1 GLN 42 HG2 -0.32 0.03 -0.02 -0.04 2.40 2.04 3mvjE1 GLN 42 HG3 -0.24 -0.11 -0.07 -0.04 2.39 1.93 3mvjE1 GLN 42 HE21 -0.14 0.06 0.00 -0.04 6.97 6.86 3mvjE1 GLN 42 HE22 -0.19 0.01 -0.01 -0.04 7.69 7.46 3mvjE1 PHE 43 H -0.03 0.49 -0.17 -0.55 8.34 8.07 3mvjE1 PHE 43 HA -0.14 0.18 0.99 -0.75 4.62 4.90 3mvjE1 PHE 43 HB2 -0.06 0.02 -0.06 -0.04 3.15 3.01 3mvjE1 PHE 43 HB3 -0.02 0.00 -0.18 -0.04 3.06 2.82 3mvjE1 PHE 43 HD2 -0.04 0.06 -0.20 -0.04 7.28 7.05 3mvjE1 PHE 43 HE2 -0.34 -0.01 -0.21 -0.04 7.38 6.78 3mvjE1 PHE 43 HZ -0.93 0.03 -0.16 -0.04 7.32 6.22 3mvjE1 GLU 44 H 0.03 0.84 0.28 -0.55 8.60 9.20 3mvjE1 GLU 44 HA 0.01 0.12 0.86 -0.75 4.29 4.52 3mvjE1 GLU 44 HB2 -0.02 -0.00 0.04 -0.04 2.09 2.06 3mvjE1 GLU 44 HB3 -0.01 -0.10 0.09 -0.04 1.99 1.93 3mvjE1 GLU 44 HG2 0.01 0.16 -0.14 -0.04 2.34 2.33 3mvjE1 GLU 44 HG3 -0.00 -0.02 0.02 -0.04 2.34 2.30 3mvjE1 ARG 45 H 0.03 0.16 0.09 -0.55 8.46 8.18 3mvjE1 ARG 45 HA 0.03 0.09 0.66 -0.75 4.34 4.37 3mvjE1 ARG 45 HB2 0.03 -0.01 0.02 -0.04 1.90 1.90 3mvjE1 ARG 45 HB3 0.02 -0.02 0.14 -0.04 1.80 1.90 3mvjE1 ARG 45 HG2 0.02 0.08 -0.77 -0.04 1.67 0.96 3mvjE1 ARG 45 HG3 0.02 -0.03 -0.18 -0.04 1.67 1.44 3mvjE1 ARG 45 HD2 0.02 -0.04 -0.04 -0.04 3.22 3.12 3mvjE1 ARG 45 HD3 0.02 0.04 -0.14 -0.04 3.22 3.10 3mvjE1 ILE 46 H 0.01 0.47 0.25 -0.55 8.25 8.44 3mvjE1 ILE 46 HA 0.03 0.18 0.88 -0.75 4.18 4.51 3mvjE1 ILE 46 HB 0.01 -0.03 -0.11 -0.04 1.89 1.72 3mvjE1 ILE 46 HG12 0.04 0.03 -0.14 -0.04 1.49 1.38 3mvjE1 ILE 46 HG13 0.02 -0.02 -0.25 -0.04 1.21 0.93 3mvjE1 ILE 46 HG23 0.04 0.01 -0.15 -0.04 0.93 0.80 3mvjE1 ILE 46 HD13 0.13 0.00 -0.14 -0.04 0.88 0.83 3mvjE1 LYS 47 H -0.01 0.35 0.22 -0.55 8.42 8.42 3mvjE1 LYS 47 HA 0.03 0.13 0.75 -0.75 4.32 4.47 3mvjE1 LYS 47 HB2 0.02 0.06 -0.38 -0.04 1.87 1.53 3mvjE1 LYS 47 HB3 -0.02 -0.07 -0.09 -0.04 1.79 1.58 3mvjE1 LYS 47 HG2 0.07 0.19 -0.05 -0.04 1.46 1.62 3mvjE1 LYS 47 HG3 0.06 -0.01 0.08 -0.04 1.46 1.54 3mvjE1 LYS 47 HD2 0.05 -0.06 -0.08 -0.04 1.69 1.57 3mvjE1 LYS 47 HD3 0.06 0.01 -0.08 -0.04 1.68 1.63 3mvjE1 LYS 47 HE2 0.07 -0.05 0.02 -0.04 2.99 2.99 3mvjE1 LYS 47 HE3 0.09 -0.05 -0.03 -0.04 2.99 2.95 3mvjE1 THR 48 H 0.05 0.17 0.13 -0.55 8.28 8.08 3mvjE1 THR 48 HA -0.02 0.11 0.80 -0.75 4.39 4.52 3mvjE1 THR 48 HB 0.11 -0.04 0.04 -0.04 4.32 4.39 3mvjE1 THR 48 HG23 -0.10 -0.05 -0.03 -0.04 1.22 1.00 3mvjE1 LEU 49 H -0.09 0.75 0.46 -0.55 8.37 8.95 3mvjE1 LEU 49 HA 0.10 0.26 0.91 -0.75 4.35 4.86 3mvjE1 LEU 49 HB2 -0.11 -0.02 -0.10 -0.04 1.64 1.37 3mvjE1 LEU 49 HB3 -0.39 -0.00 0.11 -0.04 1.64 1.32 3mvjE1 LEU 49 HG -0.15 -0.09 -0.08 -0.04 1.64 1.27 3mvjE1 LEU 49 HD13 -0.19 -0.01 -0.21 -0.04 0.93 0.48 3mvjE1 LEU 49 HD23 -0.55 0.04 -0.14 -0.04 0.89 0.20 3mvjE1 GLY 50 H -0.36 0.20 0.10 -0.55 8.43 7.82 3mvjE1 GLY 50 HA2 -1.14 0.04 0.36 -0.51 4.01 2.76 3mvjE1 GLY 50 HA3 -0.23 0.10 0.45 -0.51 4.01 3.82 3mvjE1 THR 51 H -0.38 0.25 0.20 -0.55 8.28 7.79 3mvjE1 THR 51 HA -0.08 0.11 0.90 -0.75 4.39 4.56 3mvjE1 THR 51 HB -0.06 0.07 0.24 -0.04 4.32 4.53 3mvjE1 THR 51 HG23 -0.12 -0.02 -0.09 -0.04 1.22 0.95 3mvjE1 GLY 52 H 0.09 0.58 0.19 -0.55 8.43 8.75 3mvjE1 GLY 52 HA2 -0.02 0.20 0.70 -0.51 4.01 4.38 3mvjE1 GLY 52 HA3 0.17 -0.08 0.37 -0.51 4.01 3.97 3mvjE1 SER 53 H -0.64 0.15 0.17 -0.55 8.46 7.59 3mvjE1 SER 53 HA -0.13 0.19 0.62 -0.75 4.49 4.42 3mvjE1 SER 53 HB2 -0.36 0.02 0.06 -0.04 3.95 3.62 3mvjE1 SER 53 HB3 -0.15 0.05 0.11 -0.04 3.93 3.90 3mvjE1 PHE 54 H -1.05 -0.01 -0.01 -0.55 8.34 6.71 3mvjE1 PHE 54 HA -0.02 0.13 0.60 -0.75 4.62 4.57 3mvjE1 PHE 54 HB2 -0.05 -0.00 -0.08 -0.04 3.15 2.97 3mvjE1 PHE 54 HB3 -0.00 0.06 0.01 -0.04 3.06 3.09 3mvjE1 PHE 54 HD2 -0.00 -0.05 -0.03 -0.04 7.28 7.16 3mvjE1 PHE 54 HE2 -0.01 0.06 -0.02 -0.04 7.38 7.36 3mvjE1 PHE 54 HZ -0.06 0.06 -0.01 -0.04 7.32 7.27 3mvjE1 GLY 55 H 0.38 -0.03 -0.29 -0.55 8.43 7.94 3mvjE1 GLY 55 HA2 0.03 0.08 0.30 -0.51 4.01 3.91 3mvjE1 GLY 55 HA3 0.02 0.30 0.65 -0.51 4.01 4.47 3mvjE1 ARG 56 H -0.03 0.43 0.28 -0.55 8.46 8.59 3mvjE1 ARG 56 HA -0.05 0.17 0.98 -0.75 4.34 4.68 3mvjE1 ARG 56 HB2 -0.05 0.04 -0.07 -0.04 1.90 1.78 3mvjE1 ARG 56 HB3 -0.04 0.08 -0.11 -0.04 1.80 1.68 3mvjE1 ARG 56 HG2 -0.03 -0.15 -0.04 -0.04 1.67 1.41 3mvjE1 ARG 56 HG3 -0.04 -0.00 -0.00 -0.04 1.67 1.58 3mvjE1 ARG 56 HD2 -0.02 0.02 -0.13 -0.04 3.22 3.05 3mvjE1 ARG 56 HD3 -0.02 -0.01 -0.11 -0.04 3.22 3.03 3mvjE1 VAL 57 H -0.09 0.66 0.34 -0.55 8.24 8.60 3mvjE1 VAL 57 HA -0.04 0.26 0.94 -0.75 4.13 4.53 3mvjE1 VAL 57 HB -0.05 -0.03 -0.01 -0.04 2.12 2.00 3mvjE1 VAL 57 HG13 0.01 0.01 -0.25 -0.04 0.97 0.70 3mvjE1 VAL 57 HG23 -0.03 -0.01 -0.17 -0.04 0.95 0.70 3mvjE1 MET 58 H -0.03 0.57 0.23 -0.55 8.47 8.70 3mvjE1 MET 58 HA -0.05 0.07 1.22 -0.75 4.52 5.01 3mvjE1 MET 58 HB2 -0.01 -0.02 -0.02 -0.04 2.15 2.06 3mvjE1 MET 58 HB3 -0.02 0.12 0.01 -0.04 2.03 2.10 3mvjE1 MET 58 HG2 -0.03 -0.03 -0.39 -0.04 2.63 2.14 3mvjE1 MET 58 HG3 -0.02 0.05 -0.20 -0.04 2.56 2.36 3mvjE1 MET 58 HE3 0.01 -0.00 -0.25 -0.04 2.10 1.81 3mvjE1 LEU 59 H -0.09 0.52 0.34 -0.55 8.37 8.59 3mvjE1 LEU 59 HA -0.15 0.30 0.97 -0.75 4.35 4.72 3mvjE1 LEU 59 HB2 -0.31 0.02 0.09 -0.04 1.64 1.39 3mvjE1 LEU 59 HB3 -0.12 -0.09 0.14 -0.04 1.64 1.53 3mvjE1 LEU 59 HG -0.05 -0.03 -0.15 -0.04 1.64 1.37 3mvjE1 LEU 59 HD13 -0.89 0.04 0.04 -0.04 0.93 0.09 3mvjE1 LEU 59 HD23 -0.15 0.02 -0.12 -0.04 0.89 0.60 3mvjE1 VAL 60 H -0.01 0.31 0.33 -0.55 8.24 8.31 3mvjE1 VAL 60 HA 0.04 0.23 0.88 -0.75 4.13 4.52 3mvjE1 VAL 60 HB 0.03 0.07 -0.34 -0.04 2.12 1.84 3mvjE1 VAL 60 HG13 0.15 -0.02 -0.27 -0.04 0.97 0.78 3mvjE1 VAL 60 HG23 0.03 0.02 -0.27 -0.04 0.95 0.69 3mvjE1 LYS 61 H 0.02 0.59 0.27 -0.55 8.42 8.74 3mvjE1 LYS 61 HA -0.27 0.23 0.78 -0.75 4.32 4.31 3mvjE1 LYS 61 HB2 -0.33 0.01 -0.06 -0.04 1.87 1.45 3mvjE1 LYS 61 HB3 -0.08 -0.06 0.06 -0.04 1.79 1.68 3mvjE1 LYS 61 HG2 -0.09 0.06 -0.25 -0.04 1.46 1.15 3mvjE1 LYS 61 HG3 -0.37 0.08 -0.15 -0.04 1.46 0.98 3mvjE1 LYS 61 HD2 -0.01 0.01 -0.05 -0.04 1.69 1.59 3mvjE1 LYS 61 HD3 -0.02 -0.04 -0.07 -0.04 1.68 1.52 3mvjE1 LYS 61 HE2 0.02 -0.04 0.01 -0.04 2.99 2.95 3mvjE1 LYS 61 HE3 0.05 0.13 0.05 -0.04 2.99 3.18 3mvjE1 HIS 62 H 0.20 0.60 0.11 -0.55 8.41 8.76 3mvjE1 HIS 62 HA -0.18 0.27 0.80 -0.75 4.63 4.76 3mvjE1 HIS 62 HB2 0.26 0.18 0.11 -0.04 3.26 3.77 3mvjE1 HIS 62 HB3 0.07 -0.27 0.17 -0.04 3.20 3.12 3mvjE1 HIS 62 HD2 -0.79 0.03 -0.05 -0.04 6.97 6.12 3mvjE1 HIS 62 HE1 -0.19 0.05 -0.06 -0.04 7.75 7.51 3mvjE1 LYS 63 H -0.57 0.65 0.23 -0.55 8.42 8.18 3mvjE1 LYS 63 HA -0.09 0.08 0.26 -0.75 4.32 3.81 3mvjE1 LYS 63 HB2 -0.31 0.03 0.04 -0.04 1.87 1.59 3mvjE1 LYS 63 HB3 -0.14 -0.00 0.02 -0.04 1.79 1.63 3mvjE1 LYS 63 HG2 -0.09 -0.02 -0.08 -0.04 1.46 1.22 3mvjE1 LYS 63 HG3 -0.16 -0.03 -0.32 -0.04 1.46 0.90 3mvjE1 LYS 63 HD2 -0.16 0.15 0.01 -0.04 1.69 1.65 3mvjE1 LYS 63 HD3 -0.09 -0.06 -0.03 -0.04 1.68 1.45 3mvjE1 LYS 63 HE2 -0.05 -0.08 -0.08 -0.04 2.99 2.74 3mvjE1 LYS 63 HE3 -0.07 0.06 -0.38 -0.04 2.99 2.56 3mvjE1 GLU 64 H -0.06 0.04 -0.29 -0.55 8.60 7.74 3mvjE1 GLU 64 HA 0.00 0.26 0.89 -0.75 4.29 4.69 3mvjE1 GLU 64 HB2 0.01 -0.02 0.02 -0.04 2.09 2.06 3mvjE1 GLU 64 HB3 0.03 0.03 0.16 -0.04 1.99 2.17 3mvjE1 GLU 64 HG2 -0.05 0.07 -0.04 -0.04 2.34 2.27 3mvjE1 GLU 64 HG3 -0.13 -0.04 -0.18 -0.04 2.34 1.95 3mvjE1 THR 65 H 0.22 0.01 -0.16 -0.55 8.28 7.80 3mvjE1 THR 65 HA 0.06 0.21 0.29 -0.75 4.39 4.20 3mvjE1 THR 65 HB 0.03 0.04 0.16 -0.04 4.32 4.51 3mvjE1 THR 65 HG23 -0.06 0.01 -0.09 -0.04 1.22 1.04 3mvjE1 GLY 66 H 0.08 0.25 0.09 -0.55 8.43 8.31 3mvjE1 GLY 66 HA2 0.02 0.09 0.34 -0.51 4.01 3.95 3mvjE1 GLY 66 HA3 0.06 0.08 0.52 -0.51 4.01 4.15 3mvjE1 ASN 67 H 0.12 -0.04 -0.35 -0.55 8.53 7.71 3mvjE1 ASN 67 HA 0.07 0.11 0.64 -0.75 4.76 4.82 3mvjE1 ASN 67 HB2 0.21 -0.08 0.06 -0.04 2.88 3.03 3mvjE1 ASN 67 HB3 -0.14 0.11 0.02 -0.04 2.79 2.74 3mvjE1 ASN 67 HD21 0.06 0.02 0.01 -0.04 7.03 7.08 3mvjE1 ASN 67 HD22 0.15 -0.00 -0.01 -0.04 7.74 7.84 3mvjE1 HIS 68 H 0.13 0.09 0.25 -0.55 8.41 8.34 3mvjE1 HIS 68 HA 0.04 0.37 0.91 -0.75 4.63 5.18 3mvjE1 HIS 68 HB2 0.02 -0.06 0.17 -0.04 3.26 3.34 3mvjE1 HIS 68 HB3 -0.15 -0.02 0.13 -0.04 3.20 3.13 3mvjE1 HIS 68 HD2 0.03 0.06 0.12 -0.04 6.97 7.14 3mvjE1 HIS 68 HE1 0.01 0.03 -0.09 -0.04 7.75 7.65 3mvjE1 TYR 69 H 0.13 0.43 0.43 -0.55 8.29 8.72 3mvjE1 TYR 69 HA 0.21 -0.01 0.77 -0.75 4.56 4.77 3mvjE1 TYR 69 HB2 0.12 -0.07 -0.17 -0.04 3.06 2.91 3mvjE1 TYR 69 HB3 0.14 0.11 -0.06 -0.04 2.98 3.13 3mvjE1 TYR 69 HD2 0.25 0.04 -0.31 -0.04 7.15 7.09 3mvjE1 TYR 69 HE2 0.20 -0.05 -0.13 -0.04 6.85 6.83 3mvjE1 ALA 70 H 0.28 0.65 0.05 -0.55 8.40 8.84 3mvjE1 ALA 70 HA 0.07 0.34 0.96 -0.75 4.34 4.96 3mvjE1 ALA 70 HB3 0.18 -0.01 -0.04 -0.04 1.41 1.50 3mvjE1 MET 71 H 0.01 0.71 0.23 -0.55 8.47 8.87 3mvjE1 MET 71 HA -0.02 0.24 1.00 -0.75 4.52 4.99 3mvjE1 MET 71 HB2 -0.14 -0.01 -0.13 -0.04 2.15 1.83 3mvjE1 MET 71 HB3 -0.04 -0.02 0.09 -0.04 2.03 2.02 3mvjE1 MET 71 HG2 0.02 0.05 -0.45 -0.04 2.63 2.21 3mvjE1 MET 71 HG3 -0.13 -0.01 -0.24 -0.04 2.56 2.15 3mvjE1 MET 71 HE3 -0.54 -0.00 -0.20 -0.04 2.10 1.31 3mvjE1 LYS 72 H -0.01 0.70 0.37 -0.55 8.42 8.92 3mvjE1 LYS 72 HA -0.05 0.10 0.79 -0.75 4.32 4.40 3mvjE1 LYS 72 HB2 -0.02 0.03 0.12 -0.04 1.87 1.96 3mvjE1 LYS 72 HB3 -0.05 -0.06 0.12 -0.04 1.79 1.76 3mvjE1 LYS 72 HG2 -0.12 0.02 -0.13 -0.04 1.46 1.19 3mvjE1 LYS 72 HG3 -0.07 -0.03 -0.08 -0.04 1.46 1.24 3mvjE1 LYS 72 HD2 -0.06 0.01 -0.06 -0.04 1.69 1.55 3mvjE1 LYS 72 HD3 -0.14 0.01 -0.14 -0.04 1.68 1.37 3mvjE1 LYS 72 HE2 -0.32 -0.03 -0.14 -0.04 2.99 2.46 3mvjE1 LYS 72 HE3 -0.14 0.01 -0.09 -0.04 2.99 2.72 3mvjE1 ILE 73 H -0.10 0.73 0.40 -0.55 8.25 8.74 3mvjE1 ILE 73 HA -0.37 0.36 1.08 -0.75 4.18 4.48 3mvjE1 ILE 73 HB -0.10 -0.03 0.17 -0.04 1.89 1.89 3mvjE1 ILE 73 HG12 0.08 0.02 -0.20 -0.04 1.49 1.35 3mvjE1 ILE 73 HG13 -0.02 0.09 -0.36 -0.04 1.21 0.88 3mvjE1 ILE 73 HG23 -0.32 -0.02 -0.20 -0.04 0.93 0.35 3mvjE1 ILE 73 HD13 0.07 -0.02 -0.13 -0.04 0.88 0.76 3mvjE1 LEU 74 H -0.43 0.69 0.27 -0.55 8.37 8.35 3mvjE1 LEU 74 HA -0.15 0.20 0.93 -0.75 4.35 4.57 3mvjE1 LEU 74 HB2 -0.37 -0.06 0.03 -0.04 1.64 1.20 3mvjE1 LEU 74 HB3 -0.19 0.04 -0.06 -0.04 1.64 1.39 3mvjE1 LEU 74 HG -0.23 0.03 -0.24 -0.04 1.64 1.15 3mvjE1 LEU 74 HD13 -0.16 0.01 -0.11 -0.04 0.93 0.62 3mvjE1 LEU 74 HD23 -0.22 0.01 -0.31 -0.04 0.89 0.33 3mvjE1 ASP 75 H -0.09 0.60 0.29 -0.55 8.40 8.65 3mvjE1 ASP 75 HA -0.17 0.14 0.84 -0.75 4.63 4.69 3mvjE1 ASP 75 HB2 -0.06 0.09 0.19 -0.04 2.71 2.88 3mvjE1 ASP 75 HB3 -0.04 0.04 0.29 -0.04 2.70 2.96 3mvjE1 LYS 76 H -0.21 0.65 0.42 -0.55 8.42 8.72 3mvjE1 LYS 76 HA -0.38 0.04 0.28 -0.75 4.32 3.51 3mvjE1 LYS 76 HB2 -0.15 0.19 0.13 -0.04 1.87 2.00 3mvjE1 LYS 76 HB3 -0.07 -0.04 -0.11 -0.04 1.79 1.54 3mvjE1 LYS 76 HG2 -0.96 -0.01 -0.07 -0.04 1.46 0.38 3mvjE1 LYS 76 HG3 -0.47 0.01 -0.19 -0.04 1.46 0.76 3mvjE1 LYS 76 HD2 -0.05 -0.20 -0.06 -0.04 1.69 1.33 3mvjE1 LYS 76 HD3 -0.11 0.08 -0.13 -0.04 1.68 1.49 3mvjE1 LYS 76 HE2 -0.19 0.07 -0.15 -0.04 2.99 2.68 3mvjE1 LYS 76 HE3 -0.17 -0.14 -0.51 -0.04 2.99 2.13 3mvjE1 GLN 77 H -0.05 0.19 -0.05 -0.55 8.47 8.01 3mvjE1 GLN 77 HA 0.03 0.08 0.41 -0.75 4.36 4.13 3mvjE1 GLN 77 HB2 -0.01 -0.00 0.10 -0.04 2.15 2.19 3mvjE1 GLN 77 HB3 0.00 0.04 0.04 -0.04 2.02 2.07 3mvjE1 GLN 77 HG2 0.01 0.04 0.04 -0.04 2.40 2.45 3mvjE1 GLN 77 HG3 -0.00 -0.05 0.04 -0.04 2.39 2.34 3mvjE1 GLN 77 HE21 0.00 0.01 0.01 -0.04 6.97 6.96 3mvjE1 GLN 77 HE22 0.01 0.03 0.02 -0.04 7.69 7.71 3mvjE1 LYS 78 H -0.02 0.19 -0.37 -0.55 8.42 7.67 3mvjE1 LYS 78 HA 0.02 0.09 0.57 -0.75 4.32 4.25 3mvjE1 LYS 78 HB2 0.01 0.14 0.21 -0.04 1.87 2.18 3mvjE1 LYS 78 HB3 0.01 0.04 0.14 -0.04 1.79 1.94 3mvjE1 LYS 78 HG2 -0.00 -0.06 -0.05 -0.04 1.46 1.30 3mvjE1 LYS 78 HG3 -0.01 -0.06 0.06 -0.04 1.46 1.41 3mvjE1 LYS 78 HD2 -0.01 0.13 0.10 -0.04 1.69 1.87 3mvjE1 LYS 78 HD3 -0.01 -0.05 0.03 -0.04 1.68 1.60 3mvjE1 LYS 78 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.93 3mvjE1 LYS 78 HE3 -0.02 0.12 0.03 -0.04 2.99 3.07 3mvjE1 VAL 79 H 0.02 0.42 -0.11 -0.55 8.24 8.03 3mvjE1 VAL 79 HA 0.13 0.03 0.37 -0.75 4.13 3.91 3mvjE1 VAL 79 HB 0.12 0.09 0.04 -0.04 2.12 2.33 3mvjE1 VAL 79 HG13 0.25 -0.02 -0.26 -0.04 0.97 0.89 3mvjE1 VAL 79 HG23 -0.04 0.08 -0.08 -0.04 0.95 0.86 3mvjE1 VAL 80 H 0.13 0.45 -0.16 -0.55 8.24 8.10 3mvjE1 VAL 80 HA 0.07 0.00 0.42 -0.75 4.13 3.88 3mvjE1 VAL 80 HB 0.06 0.10 0.10 -0.04 2.12 2.34 3mvjE1 VAL 80 HG13 0.01 -0.00 -0.06 -0.04 0.97 0.88 3mvjE1 VAL 80 HG23 0.15 0.05 0.02 -0.04 0.95 1.13 3mvjE1 LYS 81 H 0.05 0.30 -0.21 -0.55 8.42 7.99 3mvjE1 LYS 81 HA 0.02 0.09 0.42 -0.75 4.32 4.09 3mvjE1 LYS 81 HB2 0.02 0.05 0.16 -0.04 1.87 2.06 3mvjE1 LYS 81 HB3 0.01 -0.01 0.06 -0.04 1.79 1.81 3mvjE1 LYS 81 HG2 0.02 -0.09 0.01 -0.04 1.46 1.36 3mvjE1 LYS 81 HG3 0.02 0.09 0.09 -0.04 1.46 1.61 3mvjE1 LYS 81 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 3mvjE1 LYS 81 HD3 0.01 0.01 0.04 -0.04 1.68 1.69 3mvjE1 LYS 81 HE2 0.01 0.01 0.00 -0.04 2.99 2.97 3mvjE1 LYS 81 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 3mvjE1 LEU 82 H 0.05 0.54 -0.08 -0.55 8.37 8.34 3mvjE1 LEU 82 HA 0.03 0.13 0.67 -0.75 4.35 4.43 3mvjE1 LEU 82 HB2 0.09 0.01 0.09 -0.04 1.64 1.79 3mvjE1 LEU 82 HB3 0.06 -0.03 0.17 -0.04 1.64 1.80 3mvjE1 LEU 82 HG 0.01 0.06 0.05 -0.04 1.64 1.72 3mvjE1 LEU 82 HD13 -0.07 -0.02 -0.10 -0.04 0.93 0.70 3mvjE1 LEU 82 HD23 -0.01 0.01 -0.02 -0.04 0.89 0.83 3mvjE1 LYS 83 H 0.04 0.21 -0.97 -0.55 8.42 7.15 3mvjE1 LYS 83 HA 0.01 0.09 0.29 -0.75 4.32 3.96 3mvjE1 LYS 83 HB2 0.02 0.09 -0.19 -0.04 1.87 1.75 3mvjE1 LYS 83 HB3 -0.01 -0.07 0.17 -0.04 1.79 1.84 3mvjE1 LYS 83 HG2 0.00 0.08 0.07 -0.04 1.46 1.57 3mvjE1 LYS 83 HG3 0.01 0.12 -0.08 -0.04 1.46 1.47 3mvjE1 LYS 83 HD2 0.00 -0.01 0.02 -0.04 1.69 1.66 3mvjE1 LYS 83 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.64 3mvjE1 LYS 83 HE2 -0.02 -0.03 0.05 -0.04 2.99 2.95 3mvjE1 LYS 83 HE3 -0.01 0.01 0.05 -0.04 2.99 2.99 3mvjE1 GLN 84 H 0.10 0.40 -0.31 -0.55 8.47 8.11 3mvjE1 GLN 84 HA 0.06 0.15 0.53 -0.75 4.36 4.34 3mvjE1 GLN 84 HB2 0.20 0.00 0.06 -0.04 2.15 2.37 3mvjE1 GLN 84 HB3 0.24 -0.10 0.16 -0.04 2.02 2.29 3mvjE1 GLN 84 HG2 0.22 0.25 -0.12 -0.04 2.40 2.70 3mvjE1 GLN 84 HG3 0.40 -0.12 -0.02 -0.04 2.39 2.62 3mvjE1 GLN 84 HE21 0.35 -0.01 -0.06 -0.04 6.97 7.21 3mvjE1 GLN 84 HE22 0.17 0.31 -0.16 -0.04 7.69 7.97 3mvjE1 ILE 85 H 0.00 0.23 -0.35 -0.55 8.25 7.58 3mvjE1 ILE 85 HA 0.12 0.05 0.36 -0.75 4.18 3.96 3mvjE1 ILE 85 HB -0.10 -0.01 0.11 -0.04 1.89 1.85 3mvjE1 ILE 85 HG12 -0.08 -0.04 -0.16 -0.04 1.49 1.18 3mvjE1 ILE 85 HG13 -0.02 0.05 -0.06 -0.04 1.21 1.14 3mvjE1 ILE 85 HG23 -0.40 0.00 -0.08 -0.04 0.93 0.41 3mvjE1 ILE 85 HD13 -0.17 0.00 0.01 -0.04 0.88 0.68 3mvjE1 GLU 86 H -0.06 0.18 0.03 -0.55 8.60 8.20 3mvjE1 GLU 86 HA 0.03 0.06 0.36 -0.75 4.29 3.98 3mvjE1 GLU 86 HB2 -0.05 -0.01 0.14 -0.04 2.09 2.13 3mvjE1 GLU 86 HB3 -0.08 0.05 0.04 -0.04 1.99 1.96 3mvjE1 GLU 86 HG2 0.09 0.02 0.02 -0.04 2.34 2.42 3mvjE1 GLU 86 HG3 0.02 -0.01 0.05 -0.04 2.34 2.37 3mvjE1 HIS 87 H 0.03 0.05 -0.50 -0.55 8.41 7.45 3mvjE1 HIS 87 HA 0.14 0.13 0.34 -0.75 4.63 4.49 3mvjE1 HIS 87 HB2 0.16 -0.03 0.05 -0.04 3.26 3.40 3mvjE1 HIS 87 HB3 0.17 0.25 0.07 -0.04 3.20 3.65 3mvjE1 HIS 87 HD2 0.14 -0.00 -0.12 -0.04 6.97 6.94 3mvjE1 HIS 87 HE1 0.06 0.04 -0.04 -0.04 7.75 7.76 3mvjE1 THR 88 H 0.20 0.49 -0.02 -0.55 8.28 8.40 3mvjE1 THR 88 HA 0.11 -0.00 0.45 -0.75 4.39 4.20 3mvjE1 THR 88 HB 0.26 0.09 0.16 -0.04 4.32 4.79 3mvjE1 THR 88 HG23 0.04 -0.03 -0.18 -0.04 1.22 1.01 3mvjE1 LEU 89 H 0.19 0.55 -0.04 -0.55 8.37 8.52 3mvjE1 LEU 89 HA 0.28 -0.01 0.39 -0.75 4.35 4.26 3mvjE1 LEU 89 HB2 0.09 0.10 0.07 -0.04 1.64 1.85 3mvjE1 LEU 89 HB3 0.08 0.01 -0.04 -0.04 1.64 1.64 3mvjE1 LEU 89 HG 0.11 0.05 0.00 -0.04 1.64 1.77 3mvjE1 LEU 89 HD13 -0.04 0.03 -0.03 -0.04 0.93 0.85 3mvjE1 LEU 89 HD23 0.31 -0.02 -0.03 -0.04 0.89 1.11 3mvjE1 ASN 90 H 0.15 0.57 -0.16 -0.55 8.53 8.55 3mvjE1 ASN 90 HA 0.12 0.01 0.46 -0.75 4.76 4.60 3mvjE1 ASN 90 HB2 0.21 0.19 0.19 -0.04 2.88 3.42 3mvjE1 ASN 90 HB3 0.24 0.09 0.02 -0.04 2.79 3.11 3mvjE1 ASN 90 HD21 0.17 -0.06 0.02 -0.04 7.03 7.13 3mvjE1 ASN 90 HD22 0.19 0.02 -0.02 -0.04 7.74 7.89 3mvjE1 GLU 91 H 0.17 0.57 -0.18 -0.55 8.60 8.61 3mvjE1 GLU 91 HA 0.21 0.07 0.27 -0.75 4.29 4.08 3mvjE1 GLU 91 HB2 0.10 0.20 -0.06 -0.04 2.09 2.30 3mvjE1 GLU 91 HB3 0.11 0.12 0.14 -0.04 1.99 2.32 3mvjE1 GLU 91 HG2 0.10 0.05 -0.32 -0.04 2.34 2.13 3mvjE1 GLU 91 HG3 0.20 -0.22 -0.20 -0.04 2.34 2.08 3mvjE1 LYS 92 H 0.11 0.42 -0.27 -0.55 8.42 8.12 3mvjE1 LYS 92 HA -0.01 -0.01 0.41 -0.75 4.32 3.95 3mvjE1 LYS 92 HB2 0.01 -0.09 0.03 -0.04 1.87 1.77 3mvjE1 LYS 92 HB3 -0.06 0.12 0.08 -0.04 1.79 1.89 3mvjE1 LYS 92 HG2 -0.20 0.01 -0.06 -0.04 1.46 1.16 3mvjE1 LYS 92 HG3 -0.54 -0.06 -0.03 -0.04 1.46 0.79 3mvjE1 LYS 92 HD2 -0.49 -0.04 -0.06 -0.04 1.69 1.06 3mvjE1 LYS 92 HD3 -0.25 0.10 -0.35 -0.04 1.68 1.14 3mvjE1 LYS 92 HE2 -0.33 0.07 -0.08 -0.04 2.99 2.61 3mvjE1 LYS 92 HE3 -0.92 -0.12 -0.05 -0.04 2.99 1.85 3mvjE1 ARG 93 H 0.01 0.43 -0.16 -0.55 8.46 8.18 3mvjE1 ARG 93 HA -0.12 0.08 0.45 -0.75 4.34 3.99 3mvjE1 ARG 93 HB2 -0.14 0.15 0.17 -0.04 1.90 2.03 3mvjE1 ARG 93 HB3 -0.16 -0.03 0.09 -0.04 1.80 1.66 3mvjE1 ARG 93 HG2 -0.63 0.05 0.02 -0.04 1.67 1.06 3mvjE1 ARG 93 HG3 -0.35 -0.01 0.05 -0.04 1.67 1.32 3mvjE1 ARG 93 HD2 -0.47 -0.06 -0.01 -0.04 3.22 2.64 3mvjE1 ARG 93 HD3 -0.88 -0.07 -0.02 -0.04 3.22 2.21 3mvjE1 ILE 94 H 0.23 0.67 -0.08 -0.55 8.25 8.53 3mvjE1 ILE 94 HA 0.53 0.03 0.37 -0.75 4.18 4.35 3mvjE1 ILE 94 HB 0.16 0.07 0.05 -0.04 1.89 2.13 3mvjE1 ILE 94 HG12 0.40 -0.06 -0.10 -0.04 1.49 1.69 3mvjE1 ILE 94 HG13 0.51 0.08 0.01 -0.04 1.21 1.76 3mvjE1 ILE 94 HG23 0.15 -0.02 -0.19 -0.04 0.93 0.83 3mvjE1 ILE 94 HD13 0.31 -0.03 -0.29 -0.04 0.88 0.83 3mvjE1 LEU 95 H -0.04 0.59 -0.08 -0.55 8.37 8.30 3mvjE1 LEU 95 HA -0.31 -0.02 0.32 -0.75 4.35 3.59 3mvjE1 LEU 95 HB2 -0.05 0.09 0.18 -0.04 1.64 1.83 3mvjE1 LEU 95 HB3 -0.06 -0.02 -0.11 -0.04 1.64 1.42 3mvjE1 LEU 95 HG -0.09 -0.02 0.01 -0.04 1.64 1.50 3mvjE1 LEU 95 HD13 0.05 -0.05 -0.10 -0.04 0.93 0.79 3mvjE1 LEU 95 HD23 -0.35 0.01 -0.04 -0.04 0.89 0.47 3mvjE1 GLN 96 H -0.01 0.47 -0.43 -0.55 8.47 7.94 3mvjE1 GLN 96 HA -0.03 -0.04 0.36 -0.75 4.36 3.90 3mvjE1 GLN 96 HB2 -0.07 -0.09 0.08 -0.04 2.15 2.03 3mvjE1 GLN 96 HB3 -0.05 0.20 0.15 -0.04 2.02 2.28 3mvjE1 GLN 96 HG2 -0.06 0.06 -0.12 -0.04 2.40 2.23 3mvjE1 GLN 96 HG3 -0.04 -0.01 0.02 -0.04 2.39 2.31 3mvjE1 GLN 96 HE21 -0.06 0.04 -0.07 -0.04 6.97 6.84 3mvjE1 GLN 96 HE22 -0.05 -0.01 -0.09 -0.04 7.69 7.50 3mvjE1 ALA 97 H 0.10 0.27 -0.37 -0.55 8.40 7.86 3mvjE1 ALA 97 HA 0.04 0.15 0.61 -0.75 4.34 4.39 3mvjE1 ALA 97 HB3 -0.01 -0.01 -0.06 -0.04 1.41 1.29 3mvjE1 VAL 98 H 0.18 0.48 0.03 -0.55 8.24 8.38 3mvjE1 VAL 98 HA 0.44 0.01 0.58 -0.75 4.13 4.40 3mvjE1 VAL 98 HB 0.31 -0.12 -0.10 -0.04 2.12 2.17 3mvjE1 VAL 98 HG13 0.20 0.01 -0.06 -0.04 0.97 1.08 3mvjE1 VAL 98 HG23 -0.02 0.04 -0.06 -0.04 0.95 0.87 3mvjE1 ASN 99 H 0.38 0.17 0.10 -0.55 8.53 8.64 3mvjE1 ASN 99 HA 0.09 0.17 0.54 -0.75 4.76 4.80 3mvjE1 ASN 99 HB2 0.09 0.16 -0.03 -0.04 2.88 3.07 3mvjE1 ASN 99 HB3 0.15 -0.03 0.11 -0.04 2.79 2.97 3mvjE1 ASN 99 HD21 -0.01 -0.07 -0.09 -0.04 7.03 6.81 3mvjE1 ASN 99 HD22 0.02 0.09 0.03 -0.04 7.74 7.84 3mvjE1 PHE 100 H 0.05 0.40 0.06 -0.55 8.34 8.30 3mvjE1 PHE 100 HA -0.23 0.14 0.49 -0.75 4.62 4.26 3mvjE1 PHE 100 HB2 -0.72 0.07 -0.28 -0.04 3.15 2.18 3mvjE1 PHE 100 HB3 -0.18 -0.12 -0.06 -0.04 3.06 2.66 3mvjE1 PHE 100 HD2 -0.30 0.03 0.04 -0.04 7.28 7.01 3mvjE1 PHE 100 HE2 0.29 -0.03 -0.08 -0.04 7.38 7.52 3mvjE1 PHE 100 HZ 0.22 -0.04 -0.10 -0.04 7.32 7.35 3mvjE1 PRO 101 HA -0.41 0.10 0.31 -0.51 4.44 3.93 3mvjE1 PRO 101 HB2 -1.75 0.02 0.01 -0.04 2.28 0.52 3mvjE1 PRO 101 HB3 -0.79 0.06 0.12 -0.04 2.02 1.36 3mvjE1 PRO 101 HG2 -1.56 0.15 0.15 -0.04 2.03 0.73 3mvjE1 PRO 101 HG3 -0.92 0.04 0.10 -0.04 2.03 1.21 3mvjE1 PRO 101 HD2 -2.28 0.04 0.17 -0.04 3.68 1.57 3mvjE1 PRO 101 HD3 -1.06 0.13 0.21 -0.04 3.65 2.90 3mvjE1 PHE 102 H -0.33 0.02 -0.34 -0.55 8.34 7.13 3mvjE1 PHE 102 HA 0.01 0.35 0.94 -0.75 4.62 5.18 3mvjE1 PHE 102 HB2 0.17 -0.05 -0.00 -0.04 3.15 3.23 3mvjE1 PHE 102 HB3 0.06 0.01 0.09 -0.04 3.06 3.17 3mvjE1 PHE 102 HD2 0.13 0.13 -0.02 -0.04 7.28 7.48 3mvjE1 PHE 102 HE2 0.04 -0.02 -0.02 -0.04 7.38 7.34 3mvjE1 PHE 102 HZ -0.03 0.22 -0.08 -0.04 7.32 7.40 3mvjE1 LEU 103 H 0.12 0.48 -0.24 -0.55 8.37 8.19 3mvjE1 LEU 103 HA 0.28 0.12 0.93 -0.75 4.35 4.93 3mvjE1 LEU 103 HB2 0.16 0.02 0.04 -0.04 1.64 1.81 3mvjE1 LEU 103 HB3 0.19 0.13 -0.04 -0.04 1.64 1.87 3mvjE1 LEU 103 HG 0.33 -0.17 -0.18 -0.04 1.64 1.58 3mvjE1 LEU 103 HD13 0.28 0.00 -0.16 -0.04 0.93 1.01 3mvjE1 LEU 103 HD23 0.43 0.02 -0.18 -0.04 0.89 1.13 3mvjE1 VAL 104 H 0.22 0.38 0.09 -0.55 8.24 8.38 3mvjE1 VAL 104 HA 0.10 -0.03 0.35 -0.75 4.13 3.80 3mvjE1 VAL 104 HB 0.12 0.08 -0.21 -0.04 2.12 2.07 3mvjE1 VAL 104 HG13 0.13 -0.03 -0.05 -0.04 0.97 0.98 3mvjE1 VAL 104 HG23 0.23 0.06 0.04 -0.04 0.95 1.23 3mvjE1 LYS 105 H 0.06 0.02 0.21 -0.55 8.42 8.15 3mvjE1 LYS 105 HA 0.03 0.24 0.67 -0.75 4.32 4.50 3mvjE1 LYS 105 HB2 0.05 -0.15 0.14 -0.04 1.87 1.87 3mvjE1 LYS 105 HB3 0.02 0.09 -0.02 -0.04 1.79 1.83 3mvjE1 LYS 105 HG2 0.01 0.13 0.05 -0.04 1.46 1.61 3mvjE1 LYS 105 HG3 0.01 -0.04 0.07 -0.04 1.46 1.46 3mvjE1 LYS 105 HD2 -0.00 0.07 0.02 -0.04 1.69 1.73 3mvjE1 LYS 105 HD3 -0.01 0.00 0.01 -0.04 1.68 1.64 3mvjE1 LYS 105 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.93 3mvjE1 LYS 105 HE3 0.02 -0.06 0.02 -0.04 2.99 2.92 3mvjE1 LEU 106 H 0.00 0.36 0.12 -0.55 8.37 8.31 3mvjE1 LEU 106 HA 0.03 0.03 0.79 -0.75 4.35 4.45 3mvjE1 LEU 106 HB2 -0.01 -0.01 -0.09 -0.04 1.64 1.49 3mvjE1 LEU 106 HB3 -0.03 0.12 0.03 -0.04 1.64 1.72 3mvjE1 LEU 106 HG -0.02 0.01 -0.40 -0.04 1.64 1.19 3mvjE1 LEU 106 HD13 0.02 -0.01 -0.06 -0.04 0.93 0.84 3mvjE1 LEU 106 HD23 -0.06 0.00 -0.12 -0.04 0.89 0.67 3mvjE1 GLU 107 H 0.00 0.51 0.31 -0.55 8.60 8.87 3mvjE1 GLU 107 HA -0.23 0.17 0.76 -0.75 4.29 4.24 3mvjE1 GLU 107 HB2 -0.26 -0.04 -0.03 -0.04 2.09 1.72 3mvjE1 GLU 107 HB3 -0.51 -0.03 -0.04 -0.04 1.99 1.36 3mvjE1 GLU 107 HG2 0.12 -0.03 -0.13 -0.04 2.34 2.25 3mvjE1 GLU 107 HG3 0.44 -0.03 -0.18 -0.04 2.34 2.53 3mvjE1 PHE 108 H 0.05 0.27 0.26 -0.55 8.34 8.37 3mvjE1 PHE 108 HA 0.08 0.52 0.84 -0.75 4.62 5.30 3mvjE1 PHE 108 HB2 0.17 -0.17 -0.09 -0.04 3.15 3.02 3mvjE1 PHE 108 HB3 0.31 0.01 -0.07 -0.04 3.06 3.26 3mvjE1 PHE 108 HD2 -0.04 0.13 -0.15 -0.04 7.28 7.18 3mvjE1 PHE 108 HE2 -0.20 -0.03 -0.09 -0.04 7.38 7.03 3mvjE1 PHE 108 HZ -0.09 -0.05 -0.07 -0.04 7.32 7.07 3mvjE1 SER 109 H 0.29 0.56 0.08 -0.55 8.46 8.83 3mvjE1 SER 109 HA 0.03 0.24 0.57 -0.75 4.49 4.57 3mvjE1 SER 109 HB2 -0.15 0.00 0.20 -0.04 3.95 3.96 3mvjE1 SER 109 HB3 -0.05 0.01 -0.10 -0.04 3.93 3.75 3mvjE1 PHE 110 H -0.12 0.49 0.33 -0.55 8.34 8.49 3mvjE1 PHE 110 HA 0.19 0.15 0.53 -0.75 4.62 4.73 3mvjE1 PHE 110 HB2 0.10 0.03 0.23 -0.04 3.15 3.46 3mvjE1 PHE 110 HB3 0.12 -0.03 0.07 -0.04 3.06 3.18 3mvjE1 PHE 110 HD2 0.03 0.05 -0.40 -0.04 7.28 6.92 3mvjE1 PHE 110 HE2 -0.52 -0.04 -0.31 -0.04 7.38 6.48 3mvjE1 PHE 110 HZ -0.42 0.02 -0.33 -0.04 7.32 6.55 3mvjE1 LYS 111 H 0.36 0.26 0.26 -0.55 8.42 8.74 3mvjE1 LYS 111 HA 0.20 0.16 0.98 -0.75 4.32 4.91 3mvjE1 LYS 111 HB2 -0.03 0.08 0.21 -0.04 1.87 2.09 3mvjE1 LYS 111 HB3 0.03 -0.03 -0.02 -0.04 1.79 1.73 3mvjE1 LYS 111 HG2 0.23 -0.06 0.04 -0.04 1.46 1.63 3mvjE1 LYS 111 HG3 0.13 -0.05 -0.14 -0.04 1.46 1.35 3mvjE1 LYS 111 HD2 0.09 -0.07 -0.07 -0.04 1.69 1.60 3mvjE1 LYS 111 HD3 0.28 0.02 -0.05 -0.04 1.68 1.89 3mvjE1 LYS 111 HE2 0.16 -0.03 -0.04 -0.04 2.99 3.05 3mvjE1 LYS 111 HE3 0.12 -0.14 -0.06 -0.04 2.99 2.86 3mvjE1 ASP 112 H 0.10 0.49 0.31 -0.55 8.40 8.75 3mvjE1 ASP 112 HA 0.08 0.19 0.46 -0.75 4.63 4.60 3mvjE1 ASP 112 HB2 0.04 -0.07 0.23 -0.04 2.71 2.87 3mvjE1 ASP 112 HB3 0.08 0.12 -0.01 -0.04 2.70 2.86 3mvjE1 ASN 113 H 0.03 0.19 0.12 -0.55 8.53 8.33 3mvjE1 ASN 113 HA 0.02 0.00 0.30 -0.75 4.76 4.33 3mvjE1 ASN 113 HB2 0.02 -0.05 0.04 -0.04 2.88 2.85 3mvjE1 ASN 113 HB3 0.01 0.25 -0.17 -0.04 2.79 2.85 3mvjE1 ASN 113 HD21 0.02 0.09 -0.17 -0.04 7.03 6.93 3mvjE1 ASN 113 HD22 0.02 0.04 -0.60 -0.04 7.74 7.15 3mvjE1 SER 114 H 0.02 -0.03 -0.23 -0.55 8.46 7.68 3mvjE1 SER 114 HA -0.04 0.17 0.86 -0.75 4.49 4.73 3mvjE1 SER 114 HB2 0.00 -0.02 0.12 -0.04 3.95 4.01 3mvjE1 SER 114 HB3 -0.04 0.02 0.03 -0.04 3.93 3.89 3mvjE1 ASN 115 H -0.05 0.05 0.04 -0.55 8.53 8.02 3mvjE1 ASN 115 HA -0.34 0.21 1.24 -0.75 4.76 5.12 3mvjE1 ASN 115 HB2 -0.55 -0.07 -0.10 -0.04 2.88 2.11 3mvjE1 ASN 115 HB3 -0.78 0.13 0.05 -0.04 2.79 2.14 3mvjE1 ASN 115 HD21 -0.00 0.12 -0.11 -0.04 7.03 7.00 3mvjE1 ASN 115 HD22 0.13 -0.02 -0.15 -0.04 7.74 7.67 3mvjE1 LEU 116 H -0.62 0.51 0.40 -0.55 8.37 8.11 3mvjE1 LEU 116 HA -0.47 0.23 1.00 -0.75 4.35 4.36 3mvjE1 LEU 116 HB2 -0.67 -0.09 0.00 -0.04 1.64 0.85 3mvjE1 LEU 116 HB3 -1.55 0.09 0.04 -0.04 1.64 0.19 3mvjE1 LEU 116 HG -0.80 -0.06 -0.11 -0.04 1.64 0.63 3mvjE1 LEU 116 HD13 -1.17 0.01 -0.10 -0.04 0.93 -0.38 3mvjE1 LEU 116 HD23 -0.91 0.05 -0.17 -0.04 0.89 -0.18 3mvjE1 TYR 117 H -0.07 0.51 0.29 -0.55 8.29 8.47 3mvjE1 TYR 117 HA -0.26 0.40 0.95 -0.75 4.56 4.89 3mvjE1 TYR 117 HB2 -1.52 0.01 0.03 -0.04 3.06 1.54 3mvjE1 TYR 117 HB3 -0.76 0.01 -0.14 -0.04 2.98 2.04 3mvjE1 TYR 117 HD2 -0.27 0.14 -0.26 -0.04 7.15 6.72 3mvjE1 TYR 117 HE2 -0.04 -0.04 -0.22 -0.04 6.85 6.51 3mvjE1 MET 118 H -0.05 0.59 0.29 -0.55 8.47 8.75 3mvjE1 MET 118 HA 0.02 0.29 0.94 -0.75 4.52 5.02 3mvjE1 MET 118 HB2 0.02 -0.12 0.16 -0.04 2.15 2.17 3mvjE1 MET 118 HB3 0.03 0.03 -0.00 -0.04 2.03 2.05 3mvjE1 MET 118 HG2 0.02 0.11 0.04 -0.04 2.63 2.76 3mvjE1 MET 118 HG3 0.18 0.00 -0.11 -0.04 2.56 2.59 3mvjE1 MET 118 HE3 0.01 -0.03 -0.12 -0.04 2.10 1.92 3mvjE1 VAL 119 H 0.05 0.95 0.25 -0.55 8.24 8.95 3mvjE1 VAL 119 HA 0.01 0.15 0.99 -0.75 4.13 4.53 3mvjE1 VAL 119 HB 0.19 -0.10 0.15 -0.04 2.12 2.32 3mvjE1 VAL 119 HG13 -0.12 -0.00 -0.25 -0.04 0.97 0.55 3mvjE1 VAL 119 HG23 -0.24 -0.01 -0.28 -0.04 0.95 0.38 3mvjE1 MET 120 H 0.14 1.07 0.42 -0.55 8.47 9.55 3mvjE1 MET 120 HA 0.13 0.15 1.06 -0.75 4.52 5.11 3mvjE1 MET 120 HB2 0.13 -0.05 0.05 -0.04 2.15 2.25 3mvjE1 MET 120 HB3 0.13 0.12 0.11 -0.04 2.03 2.34 3mvjE1 MET 120 HG2 0.07 0.11 -0.17 -0.04 2.63 2.61 3mvjE1 MET 120 HG3 0.07 -0.15 -0.55 -0.04 2.56 1.89 3mvjE1 MET 120 HE3 0.05 0.01 -0.05 -0.04 2.10 2.07 3mvjE1 GLU 121 H 0.17 0.41 0.21 -0.55 8.60 8.84 3mvjE1 GLU 121 HA 0.22 0.04 0.66 -0.75 4.29 4.45 3mvjE1 GLU 121 HB2 0.12 0.03 0.19 -0.04 2.09 2.39 3mvjE1 GLU 121 HB3 0.11 -0.05 0.13 -0.04 1.99 2.14 3mvjE1 GLU 121 HG2 0.06 0.14 -0.09 -0.04 2.34 2.41 3mvjE1 GLU 121 HG3 0.07 -0.01 0.10 -0.04 2.34 2.46 3mvjE1 TYR 122 H 0.20 0.21 0.20 -0.55 8.29 8.35 3mvjE1 TYR 122 HA 0.10 0.04 0.51 -0.75 4.56 4.45 3mvjE1 TYR 122 HB2 0.08 -0.07 -0.21 -0.04 3.06 2.82 3mvjE1 TYR 122 HB3 0.04 0.03 -0.05 -0.04 2.98 2.95 3mvjE1 TYR 122 HD2 0.04 -0.03 -0.09 -0.04 7.15 7.02 3mvjE1 TYR 122 HE2 -0.11 -0.03 -0.07 -0.04 6.85 6.61 3mvjE1 VAL 123 H -0.01 0.18 0.00 -0.55 8.24 7.87 3mvjE1 VAL 123 HA -0.14 0.18 0.75 -0.75 4.13 4.17 3mvjE1 VAL 123 HB 0.08 -0.04 0.02 -0.04 2.12 2.14 3mvjE1 VAL 123 HG13 0.02 0.02 -0.31 -0.04 0.97 0.66 3mvjE1 VAL 123 HG23 0.08 0.05 -0.26 -0.04 0.95 0.78 3mvjE1 PRO 124 HA -0.41 0.09 0.10 -0.51 4.44 3.71 3mvjE1 PRO 124 HB2 0.03 0.07 -0.02 -0.04 2.28 2.32 3mvjE1 PRO 124 HB3 -0.13 -0.02 0.04 -0.04 2.02 1.87 3mvjE1 PRO 124 HG2 -0.07 0.07 -0.01 -0.04 2.03 1.98 3mvjE1 PRO 124 HG3 -0.11 0.03 0.03 -0.04 2.03 1.94 3mvjE1 PRO 124 HD2 -0.11 0.04 0.11 -0.04 3.68 3.68 3mvjE1 PRO 124 HD3 -0.21 0.25 0.11 -0.04 3.65 3.75 3mvjE1 GLY 125 H -0.03 0.16 -0.22 -0.55 8.43 7.79 3mvjE1 GLY 125 HA2 0.06 0.01 0.26 -0.51 4.01 3.83 3mvjE1 GLY 125 HA3 0.04 0.24 0.31 -0.51 4.01 4.09 3mvjE1 GLY 126 H -0.10 0.13 -0.40 -0.55 8.43 7.52 3mvjE1 GLY 126 HA2 -1.03 -0.01 0.27 -0.51 4.01 2.72 3mvjE1 GLY 126 HA3 -0.51 0.22 0.33 -0.51 4.01 3.55 3mvjE1 GLU 127 H -0.17 0.13 0.22 -0.55 8.60 8.23 3mvjE1 GLU 127 HA 0.08 0.22 0.43 -0.75 4.29 4.26 3mvjE1 GLU 127 HB2 0.12 -0.19 0.11 -0.04 2.09 2.08 3mvjE1 GLU 127 HB3 0.13 0.06 0.15 -0.04 1.99 2.28 3mvjE1 GLU 127 HG2 0.15 0.06 -0.02 -0.04 2.34 2.49 3mvjE1 GLU 127 HG3 0.05 -0.03 0.15 -0.04 2.34 2.47 3mvjE1 MET 128 H 0.11 0.79 0.42 -0.55 8.47 9.23 3mvjE1 MET 128 HA 0.27 0.07 0.32 -0.75 4.52 4.43 3mvjE1 MET 128 HB2 0.01 0.06 0.12 -0.04 2.15 2.30 3mvjE1 MET 128 HB3 0.13 0.03 0.28 -0.04 2.03 2.42 3mvjE1 MET 128 HG2 0.25 -0.05 -0.28 -0.04 2.63 2.51 3mvjE1 MET 128 HG3 0.36 0.02 -0.01 -0.04 2.56 2.89 3mvjE1 MET 128 HE3 -0.24 0.01 -0.06 -0.04 2.10 1.76 3mvjE1 PHE 129 H 0.25 0.35 -0.32 -0.55 8.34 8.07 3mvjE1 PHE 129 HA 0.05 0.03 0.26 -0.75 4.62 4.21 3mvjE1 PHE 129 HB2 0.05 -0.14 -0.36 -0.04 3.15 2.66 3mvjE1 PHE 129 HB3 0.04 0.01 -0.05 -0.04 3.06 3.01 3mvjE1 PHE 129 HD2 0.04 -0.04 -0.15 -0.04 7.28 7.09 3mvjE1 PHE 129 HE2 0.04 0.02 -0.04 -0.04 7.38 7.36 3mvjE1 PHE 129 HZ 0.03 0.03 -0.02 -0.04 7.32 7.32 3mvjE1 SER 130 H 0.16 0.21 -0.16 -0.55 8.46 8.12 3mvjE1 SER 130 HA -0.01 0.02 0.43 -0.75 4.49 4.19 3mvjE1 SER 130 HB2 -0.07 0.03 0.05 -0.04 3.95 3.92 3mvjE1 SER 130 HB3 0.07 -0.07 0.12 -0.04 3.93 4.00 3mvjE1 HIS 131 H -0.13 0.33 -0.13 -0.55 8.41 7.94 3mvjE1 HIS 131 HA 0.05 0.02 0.39 -0.75 4.63 4.34 3mvjE1 HIS 131 HB2 0.22 0.11 0.07 -0.04 3.26 3.62 3mvjE1 HIS 131 HB3 0.01 -0.05 -0.04 -0.04 3.20 3.08 3mvjE1 HIS 131 HD2 0.17 -0.03 -0.20 -0.04 6.97 6.86 3mvjE1 HIS 131 HE1 0.20 -0.08 -0.00 -0.04 7.75 7.82 3mvjE1 LEU 132 H 0.03 0.50 -0.18 -0.55 8.37 8.17 3mvjE1 LEU 132 HA -0.45 0.01 0.32 -0.75 4.35 3.48 3mvjE1 LEU 132 HB2 -0.36 -0.06 -0.02 -0.04 1.64 1.15 3mvjE1 LEU 132 HB3 -0.22 0.01 0.08 -0.04 1.64 1.47 3mvjE1 LEU 132 HG -0.28 0.10 -0.23 -0.04 1.64 1.19 3mvjE1 LEU 132 HD13 -0.71 -0.00 -0.02 -0.04 0.93 0.17 3mvjE1 LEU 132 HD23 -0.11 -0.03 -0.18 -0.04 0.89 0.53 3mvjE1 ARG 133 H -0.32 0.58 0.01 -0.55 8.46 8.18 3mvjE1 ARG 133 HA -0.22 0.08 0.35 -0.75 4.34 3.80 3mvjE1 ARG 133 HB2 -0.26 0.04 0.16 -0.04 1.90 1.80 3mvjE1 ARG 133 HB3 -0.18 -0.04 0.04 -0.04 1.80 1.58 3mvjE1 ARG 133 HG2 -1.02 0.09 0.10 -0.04 1.67 0.80 3mvjE1 ARG 133 HG3 -1.04 -0.11 -0.02 -0.04 1.67 0.46 3mvjE1 ARG 133 HD2 -0.25 -0.09 0.00 -0.04 3.22 2.84 3mvjE1 ARG 133 HD3 -0.18 0.02 0.04 -0.04 3.22 3.05 3mvjE1 ARG 134 H -0.09 0.41 -0.25 -0.55 8.46 7.98 3mvjE1 ARG 134 HA -0.04 0.01 0.36 -0.75 4.34 3.92 3mvjE1 ARG 134 HB2 -0.01 -0.02 0.08 -0.04 1.90 1.90 3mvjE1 ARG 134 HB3 0.02 0.06 0.07 -0.04 1.80 1.91 3mvjE1 ARG 134 HG2 0.02 0.02 -0.16 -0.04 1.67 1.50 3mvjE1 ARG 134 HG3 0.01 -0.06 0.01 -0.04 1.67 1.59 3mvjE1 ARG 134 HD2 0.05 -0.06 -0.04 -0.04 3.22 3.13 3mvjE1 ARG 134 HD3 0.04 -0.01 -0.04 -0.04 3.22 3.18 3mvjE1 ILE 135 H -0.05 0.50 -0.11 -0.55 8.25 8.03 3mvjE1 ILE 135 HA -0.03 0.00 0.63 -0.75 4.18 4.02 3mvjE1 ILE 135 HB -0.06 0.09 0.05 -0.04 1.89 1.93 3mvjE1 ILE 135 HG12 -0.08 -0.08 0.03 -0.04 1.49 1.32 3mvjE1 ILE 135 HG13 -0.03 -0.05 -0.01 -0.04 1.21 1.08 3mvjE1 ILE 135 HG23 -0.06 -0.07 -0.10 -0.04 0.93 0.66 3mvjE1 ILE 135 HD13 -0.17 0.04 -0.04 -0.04 0.88 0.68 3mvjE1 GLY 136 H -0.13 0.74 -0.25 -0.55 8.43 8.24 3mvjE1 GLY 136 HA2 -0.08 0.04 0.39 -0.51 4.01 3.84 3mvjE1 GLY 136 HA3 -0.06 0.05 0.83 -0.51 4.01 4.32 3mvjE1 ARG 137 H -0.11 0.28 -0.16 -0.55 8.46 7.92 3mvjE1 ARG 137 HA -0.29 0.15 0.72 -0.75 4.34 4.16 3mvjE1 ARG 137 HB2 -0.08 0.10 -0.41 -0.04 1.90 1.46 3mvjE1 ARG 137 HB3 -0.06 0.07 -0.65 -0.04 1.80 1.12 3mvjE1 ARG 137 HG2 -0.06 -0.08 -0.08 -0.04 1.67 1.41 3mvjE1 ARG 137 HG3 -0.10 -0.06 -0.37 -0.04 1.67 1.10 3mvjE1 ARG 137 HD2 -0.10 0.39 -0.01 -0.04 3.22 3.45 3mvjE1 ARG 137 HD3 0.09 0.03 -0.10 -0.04 3.22 3.21 3mvjE1 PHE 138 H -0.26 0.63 0.26 -0.55 8.34 8.42 3mvjE1 PHE 138 HA -0.31 0.08 0.75 -0.75 4.62 4.38 3mvjE1 PHE 138 HB2 0.02 0.05 -0.01 -0.04 3.15 3.17 3mvjE1 PHE 138 HB3 -0.17 -0.15 -0.00 -0.04 3.06 2.70 3mvjE1 PHE 138 HD2 -0.10 -0.01 -0.10 -0.04 7.28 7.03 3mvjE1 PHE 138 HE2 0.06 0.01 -0.18 -0.04 7.38 7.23 3mvjE1 PHE 138 HZ 0.15 0.01 -0.13 -0.04 7.32 7.31 3mvjE1 SER 139 H -0.07 0.10 0.15 -0.55 8.46 8.09 3mvjE1 SER 139 HA -0.05 0.17 0.52 -0.75 4.49 4.37 3mvjE1 SER 139 HB2 -0.06 -0.00 0.17 -0.04 3.95 4.02 3mvjE1 SER 139 HB3 -0.06 0.11 0.16 -0.04 3.93 4.10 3mvjE1 GLU 140 H -0.03 0.17 0.18 -0.55 8.60 8.38 3mvjE1 GLU 140 HA 0.16 0.11 0.55 -0.75 4.29 4.36 3mvjE1 GLU 140 HB2 0.01 0.03 0.20 -0.04 2.09 2.29 3mvjE1 GLU 140 HB3 0.18 -0.01 0.07 -0.04 1.99 2.18 3mvjE1 GLU 140 HG2 0.03 0.05 0.08 -0.04 2.34 2.45 3mvjE1 GLU 140 HG3 -0.03 0.10 0.12 -0.04 2.34 2.49 3mvjE1 PRO 141 HA -0.28 0.07 0.43 -0.51 4.44 4.15 3mvjE1 PRO 141 HB2 -0.14 0.06 -0.05 -0.04 2.28 2.12 3mvjE1 PRO 141 HB3 -0.18 0.07 0.05 -0.04 2.02 1.92 3mvjE1 PRO 141 HG2 -0.11 0.09 0.05 -0.04 2.03 2.02 3mvjE1 PRO 141 HG3 -0.15 0.05 0.06 -0.04 2.03 1.94 3mvjE1 PRO 141 HD2 -0.07 0.04 0.03 -0.04 3.68 3.65 3mvjE1 PRO 141 HD3 -0.08 0.07 0.17 -0.04 3.65 3.77 3mvjE1 HIS 142 H 0.00 0.13 -0.49 -0.55 8.41 7.51 3mvjE1 HIS 142 HA -0.35 0.09 0.49 -0.75 4.63 4.11 3mvjE1 HIS 142 HB2 -0.22 -0.02 0.08 -0.04 3.26 3.06 3mvjE1 HIS 142 HB3 -0.12 0.11 0.09 -0.04 3.20 3.24 3mvjE1 HIS 142 HD2 -0.28 0.07 -0.06 -0.04 6.97 6.64 3mvjE1 HIS 142 HE1 -1.32 0.02 -0.11 -0.04 7.75 6.29 3mvjE1 ALA 143 H 0.14 0.69 -0.07 -0.55 8.40 8.62 3mvjE1 ALA 143 HA 0.27 0.03 0.44 -0.75 4.34 4.32 3mvjE1 ALA 143 HB3 0.30 0.03 -0.03 -0.04 1.41 1.67 3mvjE1 ARG 144 H -0.04 0.71 -0.13 -0.55 8.46 8.45 3mvjE1 ARG 144 HA -0.07 -0.03 0.34 -0.75 4.34 3.83 3mvjE1 ARG 144 HB2 -1.51 -0.00 0.03 -0.04 1.90 0.38 3mvjE1 ARG 144 HB3 -0.48 0.09 0.09 -0.04 1.80 1.46 3mvjE1 ARG 144 HG2 -0.33 -0.02 -0.32 -0.04 1.67 0.96 3mvjE1 ARG 144 HG3 -0.88 -0.05 -0.06 -0.04 1.67 0.63 3mvjE1 ARG 144 HD2 -0.49 -0.01 -0.07 -0.04 3.22 2.61 3mvjE1 ARG 144 HD3 -0.50 -0.07 -0.05 -0.04 3.22 2.56 3mvjE1 PHE 145 H -0.11 0.46 -0.34 -0.55 8.34 7.80 3mvjE1 PHE 145 HA -0.24 -0.04 0.34 -0.75 4.62 3.92 3mvjE1 PHE 145 HB2 -0.37 0.04 0.14 -0.04 3.15 2.92 3mvjE1 PHE 145 HB3 -0.63 0.20 0.22 -0.04 3.06 2.81 3mvjE1 PHE 145 HD2 -0.61 -0.02 -0.01 -0.04 7.28 6.59 3mvjE1 PHE 145 HE2 -0.37 0.17 -0.06 -0.04 7.38 7.08 3mvjE1 PHE 145 HZ -1.82 0.04 -0.15 -0.04 7.32 5.36 3mvjE1 TYR 146 H -0.30 0.43 -0.07 -0.55 8.29 7.80 3mvjE1 TYR 146 HA -0.43 0.02 0.51 -0.75 4.56 3.91 3mvjE1 TYR 146 HB2 0.05 0.08 0.08 -0.04 3.06 3.23 3mvjE1 TYR 146 HB3 -0.05 -0.07 0.01 -0.04 2.98 2.83 3mvjE1 TYR 146 HD2 -0.08 -0.06 -0.02 -0.04 7.15 6.94 3mvjE1 TYR 146 HE2 -0.27 0.16 -0.01 -0.04 6.85 6.69 3mvjE1 ALA 147 H 0.20 0.72 -0.20 -0.55 8.40 8.57 3mvjE1 ALA 147 HA 0.21 -0.04 0.30 -0.75 4.34 4.06 3mvjE1 ALA 147 HB3 0.54 0.02 0.04 -0.04 1.41 1.98 3mvjE1 ALA 148 H 0.10 0.63 -0.28 -0.55 8.40 8.30 3mvjE1 ALA 148 HA 0.30 -0.02 0.39 -0.75 4.34 4.25 3mvjE1 ALA 148 HB3 -0.23 0.04 0.03 -0.04 1.41 1.21 3mvjE1 GLN 149 H -0.21 0.46 -0.09 -0.55 8.47 8.08 3mvjE1 GLN 149 HA -0.27 0.01 0.54 -0.75 4.36 3.88 3mvjE1 GLN 149 HB2 -0.43 0.22 0.23 -0.04 2.15 2.13 3mvjE1 GLN 149 HB3 -1.07 -0.04 0.07 -0.04 2.02 0.94 3mvjE1 GLN 149 HG2 -1.26 0.01 0.06 -0.04 2.40 1.18 3mvjE1 GLN 149 HG3 -0.61 0.06 0.11 -0.04 2.39 1.90 3mvjE1 GLN 149 HE21 -1.20 0.05 -0.03 -0.04 6.97 5.74 3mvjE1 GLN 149 HE22 -1.56 0.24 -0.21 -0.04 7.69 6.13 3mvjE1 ILE 150 H -0.05 0.46 -0.31 -0.55 8.25 7.81 3mvjE1 ILE 150 HA -0.24 0.01 0.14 -0.75 4.18 3.34 3mvjE1 ILE 150 HB -0.06 0.12 0.10 -0.04 1.89 2.01 3mvjE1 ILE 150 HG12 -0.10 0.16 -0.06 -0.04 1.49 1.45 3mvjE1 ILE 150 HG13 -0.09 -0.04 -0.09 -0.04 1.21 0.95 3mvjE1 ILE 150 HG23 -0.70 -0.02 -0.09 -0.04 0.93 0.08 3mvjE1 ILE 150 HD13 -0.20 -0.01 -0.12 -0.04 0.88 0.51 3mvjE1 VAL 151 H 0.13 0.52 -0.16 -0.55 8.24 8.18 3mvjE1 VAL 151 HA 0.36 -0.01 0.38 -0.75 4.13 4.10 3mvjE1 VAL 151 HB 0.25 0.11 0.19 -0.04 2.12 2.64 3mvjE1 VAL 151 HG13 -0.25 -0.02 -0.12 -0.04 0.97 0.54 3mvjE1 VAL 151 HG23 0.17 0.01 -0.02 -0.04 0.95 1.06 3mvjE1 LEU 152 H 0.26 0.65 -0.09 -0.55 8.37 8.64 3mvjE1 LEU 152 HA 0.18 -0.03 0.36 -0.75 4.35 4.11 3mvjE1 LEU 152 HB2 0.56 0.12 0.18 -0.04 1.64 2.46 3mvjE1 LEU 152 HB3 0.62 -0.04 0.05 -0.04 1.64 2.22 3mvjE1 LEU 152 HG 0.48 0.23 0.13 -0.04 1.64 2.44 3mvjE1 LEU 152 HD13 0.49 -0.00 0.01 -0.04 0.93 1.39 3mvjE1 LEU 152 HD23 0.10 -0.04 -0.01 -0.04 0.89 0.90 3mvjE1 THR 153 H 0.27 0.64 -0.12 -0.55 8.28 8.53 3mvjE1 THR 153 HA -0.12 -0.01 0.31 -0.75 4.39 3.82 3mvjE1 THR 153 HB -0.05 0.08 0.07 -0.04 4.32 4.38 3mvjE1 THR 153 HG23 0.14 -0.02 -0.16 -0.04 1.22 1.13 3mvjE1 PHE 154 H 0.02 0.69 -0.13 -0.55 8.34 8.37 3mvjE1 PHE 154 HA -0.42 0.01 0.59 -0.75 4.62 4.05 3mvjE1 PHE 154 HB2 -0.28 0.15 0.14 -0.04 3.15 3.12 3mvjE1 PHE 154 HB3 -1.21 -0.08 -0.02 -0.04 3.06 1.71 3mvjE1 PHE 154 HD2 -0.51 -0.00 -0.15 -0.04 7.28 6.58 3mvjE1 PHE 154 HE2 -0.26 0.09 -0.04 -0.04 7.38 7.13 3mvjE1 PHE 154 HZ 0.04 -0.08 -0.02 -0.04 7.32 7.21 3mvjE1 GLU 155 H 0.18 0.66 -0.05 -0.55 8.60 8.85 3mvjE1 GLU 155 HA 0.20 -0.03 0.52 -0.75 4.29 4.23 3mvjE1 GLU 155 HB2 0.17 -0.06 0.13 -0.04 2.09 2.29 3mvjE1 GLU 155 HB3 0.11 0.17 0.19 -0.04 1.99 2.42 3mvjE1 GLU 155 HG2 0.08 0.05 -0.22 -0.04 2.34 2.21 3mvjE1 GLU 155 HG3 0.09 -0.07 0.08 -0.04 2.34 2.40 3mvjE1 TYR 156 H -0.00 0.49 -0.23 -0.55 8.29 8.00 3mvjE1 TYR 156 HA -0.13 0.02 0.50 -0.75 4.56 4.20 3mvjE1 TYR 156 HB2 -0.67 -0.03 0.08 -0.04 3.06 2.39 3mvjE1 TYR 156 HB3 -0.82 0.13 0.17 -0.04 2.98 2.42 3mvjE1 TYR 156 HD2 -0.14 -0.01 -0.05 -0.04 7.15 6.91 3mvjE1 TYR 156 HE2 0.02 -0.02 -0.05 -0.04 6.85 6.76 3mvjE1 LEU 157 H -0.06 0.58 0.06 -0.55 8.37 8.40 3mvjE1 LEU 157 HA -0.26 0.03 0.19 -0.75 4.35 3.55 3mvjE1 LEU 157 HB2 -0.13 -0.04 0.18 -0.04 1.64 1.61 3mvjE1 LEU 157 HB3 -0.00 0.03 -0.07 -0.04 1.64 1.56 3mvjE1 LEU 157 HG 0.15 0.16 0.03 -0.04 1.64 1.94 3mvjE1 LEU 157 HD13 0.17 -0.03 -0.14 -0.04 0.93 0.88 3mvjE1 LEU 157 HD23 0.24 -0.00 -0.11 -0.04 0.89 0.97 3mvjE1 HIS 158 H -0.20 0.68 -0.10 -0.55 8.41 8.25 3mvjE1 HIS 158 HA -0.14 0.09 0.39 -0.75 4.63 4.22 3mvjE1 HIS 158 HB2 0.02 0.08 0.13 -0.04 3.26 3.45 3mvjE1 HIS 158 HB3 -0.01 -0.10 0.06 -0.04 3.20 3.11 3mvjE1 HIS 158 HD2 -0.22 0.41 0.04 -0.04 6.97 7.16 3mvjE1 HIS 158 HE1 -1.33 -0.09 0.01 -0.04 7.75 6.29 3mvjE1 SER 159 H -0.08 0.47 -0.29 -0.55 8.46 8.01 3mvjE1 SER 159 HA -0.05 -0.01 0.46 -0.75 4.49 4.14 3mvjE1 SER 159 HB2 -0.06 -0.10 0.12 -0.04 3.95 3.87 3mvjE1 SER 159 HB3 -0.03 0.09 0.18 -0.04 3.93 4.13 3mvjE1 LEU 160 H -0.33 0.42 -0.31 -0.55 8.37 7.60 3mvjE1 LEU 160 HA -0.35 0.12 0.82 -0.75 4.35 4.18 3mvjE1 LEU 160 HB2 -0.70 0.08 0.09 -0.04 1.64 1.07 3mvjE1 LEU 160 HB3 -1.14 -0.04 0.14 -0.04 1.64 0.56 3mvjE1 LEU 160 HG -0.79 0.14 -0.03 -0.04 1.64 0.92 3mvjE1 LEU 160 HD13 -1.25 -0.02 -0.08 -0.04 0.93 -0.46 3mvjE1 LEU 160 HD23 -0.51 -0.01 -0.09 -0.04 0.89 0.24 3mvjE1 ASP 161 H -0.15 0.46 -0.44 -0.55 8.40 7.73 3mvjE1 ASP 161 HA -0.10 0.06 0.35 -0.75 4.63 4.19 3mvjE1 ASP 161 HB2 -0.14 0.16 -0.09 -0.04 2.71 2.59 3mvjE1 ASP 161 HB3 -0.08 -0.04 0.04 -0.04 2.70 2.57 3mvjE1 LEU 162 H -0.15 0.51 -0.31 -0.55 8.37 7.88 3mvjE1 LEU 162 HA -0.04 0.21 0.70 -0.75 4.35 4.46 3mvjE1 LEU 162 HB2 -0.09 -0.01 -0.01 -0.04 1.64 1.48 3mvjE1 LEU 162 HB3 0.06 -0.05 -0.23 -0.04 1.64 1.38 3mvjE1 LEU 162 HG -0.34 0.16 -0.21 -0.04 1.64 1.21 3mvjE1 LEU 162 HD13 -0.20 -0.01 -0.10 -0.04 0.93 0.58 3mvjE1 LEU 162 HD23 -0.03 -0.01 -0.26 -0.04 0.89 0.56 3mvjE1 ILE 163 H 0.01 0.69 0.28 -0.55 8.25 8.69 3mvjE1 ILE 163 HA -0.03 0.03 0.79 -0.75 4.18 4.22 3mvjE1 ILE 163 HB -0.06 0.08 -0.02 -0.04 1.89 1.84 3mvjE1 ILE 163 HG12 -0.00 -0.05 -0.16 -0.04 1.49 1.23 3mvjE1 ILE 163 HG13 -0.12 -0.08 0.06 -0.04 1.21 1.04 3mvjE1 ILE 163 HG23 0.02 0.09 -0.05 -0.04 0.93 0.95 3mvjE1 ILE 163 HD13 0.04 -0.00 -0.26 -0.04 0.88 0.62 3mvjE1 TYR 164 H -0.04 0.04 0.07 -0.55 8.29 7.81 3mvjE1 TYR 164 HA -0.04 0.18 0.48 -0.75 4.56 4.43 3mvjE1 TYR 164 HB2 -0.17 0.09 -0.03 -0.04 3.06 2.91 3mvjE1 TYR 164 HB3 -0.34 -0.13 0.11 -0.04 2.98 2.58 3mvjE1 TYR 164 HD2 -0.08 -0.06 -0.11 -0.04 7.15 6.87 3mvjE1 TYR 164 HE2 -0.63 0.04 -0.41 -0.04 6.85 5.80 3mvjE1 ARG 165 H -0.02 0.00 0.03 -0.55 8.46 7.92 3mvjE1 ARG 165 HA 0.01 -0.03 0.23 -0.75 4.34 3.79 3mvjE1 ARG 165 HB2 -0.01 0.28 -0.14 -0.04 1.90 1.99 3mvjE1 ARG 165 HB3 -0.01 0.03 0.04 -0.04 1.80 1.81 3mvjE1 ARG 165 HG2 0.04 -0.12 -0.18 -0.04 1.67 1.38 3mvjE1 ARG 165 HG3 0.01 -0.04 -0.80 -0.04 1.67 0.80 3mvjE1 ARG 165 HD2 0.12 -0.01 -0.12 -0.04 3.22 3.17 3mvjE1 ARG 165 HD3 0.19 -0.06 -0.18 -0.04 3.22 3.13 3mvjE1 ASP 166 H -0.33 0.04 -0.37 -0.55 8.40 7.19 3mvjE1 ASP 166 HA 0.06 0.16 0.68 -0.75 4.63 4.77 3mvjE1 ASP 166 HB2 -0.21 0.04 -0.37 -0.04 2.71 2.13 3mvjE1 ASP 166 HB3 -0.39 0.11 -0.03 -0.04 2.70 2.35 3mvjE1 LEU 167 H 0.28 0.01 -0.05 -0.55 8.37 8.06 3mvjE1 LEU 167 HA 0.29 0.12 0.58 -0.75 4.35 4.59 3mvjE1 LEU 167 HB2 0.54 -0.07 0.06 -0.04 1.64 2.13 3mvjE1 LEU 167 HB3 0.32 0.01 0.05 -0.04 1.64 1.98 3mvjE1 LEU 167 HG 0.13 0.02 -0.26 -0.04 1.64 1.49 3mvjE1 LEU 167 HD13 0.05 0.01 -0.05 -0.04 0.93 0.90 3mvjE1 LEU 167 HD23 0.30 0.02 -0.26 -0.04 0.89 0.91 3mvjE1 LYS 168 H 0.01 0.38 0.24 -0.55 8.42 8.49 3mvjE1 LYS 168 HA -0.53 0.15 0.13 -0.75 4.32 3.31 3mvjE1 LYS 168 HB2 -0.15 -0.05 0.12 -0.04 1.87 1.76 3mvjE1 LYS 168 HB3 -0.69 0.15 0.17 -0.04 1.79 1.38 3mvjE1 LYS 168 HG2 -0.06 0.15 -0.37 -0.04 1.46 1.14 3mvjE1 LYS 168 HG3 -0.02 -0.19 -0.13 -0.04 1.46 1.08 3mvjE1 LYS 168 HD2 0.01 -0.02 -0.05 -0.04 1.69 1.58 3mvjE1 LYS 168 HD3 -0.02 0.01 -0.11 -0.04 1.68 1.52 3mvjE1 LYS 168 HE2 0.04 0.06 -0.13 -0.04 2.99 2.92 3mvjE1 LYS 168 HE3 0.02 -0.03 -0.11 -0.04 2.99 2.83 3mvjE1 PRO 169 HA 0.12 0.14 0.50 -0.51 4.44 4.69 3mvjE1 PRO 169 HB2 0.32 0.01 -0.00 -0.04 2.28 2.57 3mvjE1 PRO 169 HB3 0.17 0.07 -0.06 -0.04 2.02 2.16 3mvjE1 PRO 169 HG2 0.21 0.14 -0.02 -0.04 2.03 2.32 3mvjE1 PRO 169 HG3 0.19 0.10 -0.02 -0.04 2.03 2.25 3mvjE1 PRO 169 HD2 0.16 0.12 0.16 -0.04 3.68 4.08 3mvjE1 PRO 169 HD3 0.09 0.17 0.08 -0.04 3.65 3.95 3mvjE1 GLU 170 H 0.12 0.16 -0.21 -0.55 8.60 8.12 3mvjE1 GLU 170 HA 0.10 0.02 0.50 -0.75 4.29 4.15 3mvjE1 GLU 170 HB2 -0.01 0.02 -0.04 -0.04 2.09 2.02 3mvjE1 GLU 170 HB3 -0.04 0.05 0.02 -0.04 1.99 1.98 3mvjE1 GLU 170 HG2 -0.33 0.05 0.01 -0.04 2.34 2.04 3mvjE1 GLU 170 HG3 -0.56 -0.02 0.02 -0.04 2.34 1.74 3mvjE1 ASN 171 H 0.06 0.36 -0.39 -0.55 8.53 8.01 3mvjE1 ASN 171 HA 0.07 0.19 0.88 -0.75 4.76 5.14 3mvjE1 ASN 171 HB2 0.08 0.00 0.13 -0.04 2.88 3.05 3mvjE1 ASN 171 HB3 0.09 0.22 0.22 -0.04 2.79 3.28 3mvjE1 ASN 171 HD21 -0.01 -0.12 -0.03 -0.04 7.03 6.82 3mvjE1 ASN 171 HD22 0.03 0.48 0.13 -0.04 7.74 8.34 3mvjE1 LEU 172 H 0.07 0.18 -0.26 -0.55 8.37 7.82 3mvjE1 LEU 172 HA 0.04 0.29 1.04 -0.75 4.35 4.96 3mvjE1 LEU 172 HB2 0.02 -0.08 0.20 -0.04 1.64 1.75 3mvjE1 LEU 172 HB3 -0.04 0.05 0.03 -0.04 1.64 1.63 3mvjE1 LEU 172 HG 0.04 0.07 -0.14 -0.04 1.64 1.57 3mvjE1 LEU 172 HD13 0.01 -0.03 -0.13 -0.04 0.93 0.74 3mvjE1 LEU 172 HD23 -0.04 0.03 -0.07 -0.04 0.89 0.77 3mvjE1 LEU 173 H 0.07 0.66 0.26 -0.55 8.37 8.81 3mvjE1 LEU 173 HA 0.07 0.18 0.72 -0.75 4.35 4.57 3mvjE1 LEU 173 HB2 0.09 -0.03 0.01 -0.04 1.64 1.68 3mvjE1 LEU 173 HB3 0.09 0.03 -0.14 -0.04 1.64 1.58 3mvjE1 LEU 173 HG 0.13 0.00 -0.18 -0.04 1.64 1.55 3mvjE1 LEU 173 HD13 0.16 -0.01 -0.10 -0.04 0.93 0.94 3mvjE1 LEU 173 HD23 0.19 -0.01 -0.24 -0.04 0.89 0.79 3mvjE1 ILE 174 H 0.07 0.69 0.07 -0.55 8.25 8.53 3mvjE1 ILE 174 HA 0.02 0.27 0.81 -0.75 4.18 4.52 3mvjE1 ILE 174 HB 0.10 0.05 0.01 -0.04 1.89 2.01 3mvjE1 ILE 174 HG12 0.14 0.09 -0.17 -0.04 1.49 1.51 3mvjE1 ILE 174 HG13 0.22 0.00 -0.16 -0.04 1.21 1.22 3mvjE1 ILE 174 HG23 0.05 0.02 -0.20 -0.04 0.93 0.76 3mvjE1 ILE 174 HD13 -0.20 -0.01 -0.34 -0.04 0.88 0.30 3mvjE1 ASP 175 H 0.07 0.57 0.13 -0.55 8.40 8.62 3mvjE1 ASP 175 HA -0.01 0.06 0.56 -0.75 4.63 4.48 3mvjE1 ASP 175 HB2 -0.00 -0.12 0.21 -0.04 2.71 2.75 3mvjE1 ASP 175 HB3 0.04 0.09 0.02 -0.04 2.70 2.80 3mvjE1 GLN 176 H -0.05 0.16 0.16 -0.55 8.47 8.19 3mvjE1 GLN 176 HA -0.09 0.21 0.42 -0.75 4.36 4.15 3mvjE1 GLN 176 HB2 -0.13 -0.03 0.14 -0.04 2.15 2.09 3mvjE1 GLN 176 HB3 -0.21 0.05 0.00 -0.04 2.02 1.82 3mvjE1 GLN 176 HG2 -0.41 0.03 0.03 -0.04 2.40 2.00 3mvjE1 GLN 176 HG3 -0.15 -0.02 -0.00 -0.04 2.39 2.18 3mvjE1 GLN 176 HE21 -0.10 0.03 0.04 -0.04 6.97 6.89 3mvjE1 GLN 176 HE22 -0.11 -0.05 0.08 -0.04 7.69 7.57 3mvjE1 GLN 177 H 0.03 -0.02 -0.18 -0.55 8.47 7.76 3mvjE1 GLN 177 HA 0.01 0.20 0.71 -0.75 4.36 4.53 3mvjE1 GLN 177 HB2 0.16 -0.06 0.02 -0.04 2.15 2.22 3mvjE1 GLN 177 HB3 0.21 0.08 0.13 -0.04 2.02 2.40 3mvjE1 GLN 177 HG2 -0.04 0.08 0.03 -0.04 2.40 2.44 3mvjE1 GLN 177 HG3 -0.02 0.04 -0.00 -0.04 2.39 2.36 3mvjE1 GLN 177 HE21 -0.10 -0.03 -0.03 -0.04 6.97 6.77 3mvjE1 GLN 177 HE22 -0.09 0.07 -0.09 -0.04 7.69 7.54 3mvjE1 GLY 178 H 0.06 0.15 -0.34 -0.55 8.43 7.76 3mvjE1 GLY 178 HA2 0.02 0.11 0.26 -0.51 4.01 3.89 3mvjE1 GLY 178 HA3 0.01 0.18 0.57 -0.51 4.01 4.26 3mvjE1 TYR 179 H 0.31 -0.10 -0.09 -0.55 8.29 7.85 3mvjE1 TYR 179 HA 0.10 0.18 0.69 -0.75 4.56 4.78 3mvjE1 TYR 179 HB2 0.11 -0.09 -0.02 -0.04 3.06 3.01 3mvjE1 TYR 179 HB3 0.15 0.09 0.03 -0.04 2.98 3.20 3mvjE1 TYR 179 HD2 0.07 -0.09 -0.15 -0.04 7.15 6.94 3mvjE1 TYR 179 HE2 0.10 0.04 0.05 -0.04 6.85 7.00 3mvjE1 ILE 180 H -0.07 0.10 0.16 -0.55 8.25 7.88 3mvjE1 ILE 180 HA -0.06 0.28 0.49 -0.75 4.18 4.14 3mvjE1 ILE 180 HB -0.29 -0.06 0.12 -0.04 1.89 1.62 3mvjE1 ILE 180 HG12 -0.27 -0.02 0.01 -0.04 1.49 1.17 3mvjE1 ILE 180 HG13 -0.21 -0.01 0.01 -0.04 1.21 0.96 3mvjE1 ILE 180 HG23 -0.05 -0.01 -0.30 -0.04 0.93 0.53 3mvjE1 ILE 180 HD13 -0.31 0.02 -0.12 -0.04 0.88 0.43 3mvjE1 GLN 181 H 0.05 0.78 0.33 -0.55 8.47 9.09 3mvjE1 GLN 181 HA 0.17 0.23 0.68 -0.75 4.36 4.69 3mvjE1 GLN 181 HB2 0.09 -0.08 0.01 -0.04 2.15 2.13 3mvjE1 GLN 181 HB3 0.12 -0.01 -0.12 -0.04 2.02 1.96 3mvjE1 GLN 181 HG2 0.12 0.07 -0.35 -0.04 2.40 2.19 3mvjE1 GLN 181 HG3 0.07 -0.10 -0.14 -0.04 2.39 2.18 3mvjE1 GLN 181 HE21 0.03 0.10 -0.15 -0.04 6.97 6.92 3mvjE1 GLN 181 HE22 0.11 0.11 0.06 -0.04 7.69 7.94 3mvjE1 VAL 182 H 0.18 0.91 0.29 -0.55 8.24 9.07 3mvjE1 VAL 182 HA 0.06 0.15 0.94 -0.75 4.13 4.53 3mvjE1 VAL 182 HB 0.16 0.03 0.19 -0.04 2.12 2.46 3mvjE1 VAL 182 HG13 -0.27 -0.01 -0.19 -0.04 0.97 0.46 3mvjE1 VAL 182 HG23 -0.05 -0.02 -0.07 -0.04 0.95 0.78 3mvjE1 THR 183 H 0.11 0.54 0.33 -0.55 8.28 8.71 3mvjE1 THR 183 HA 0.34 0.17 0.79 -0.75 4.39 4.93 3mvjE1 THR 183 HB 0.14 -0.16 0.06 -0.04 4.32 4.32 3mvjE1 THR 183 HG23 0.16 0.01 -0.19 -0.04 1.22 1.16 3mvjE1 ASP 184 H 0.21 0.10 0.04 -0.55 8.40 8.20 3mvjE1 ASP 184 HA 0.01 -0.06 0.37 -0.75 4.63 4.20 3mvjE1 ASP 184 HB2 0.00 0.04 -0.21 -0.04 2.71 2.50 3mvjE1 ASP 184 HB3 -0.09 0.11 0.32 -0.04 2.70 3.00 3mvjE1 PHE 185 H 0.30 0.16 0.05 -0.55 8.34 8.29 3mvjE1 PHE 185 HA 0.02 0.25 0.77 -0.75 4.62 4.91 3mvjE1 PHE 185 HB2 0.09 0.04 0.09 -0.04 3.15 3.32 3mvjE1 PHE 185 HB3 0.11 0.06 0.15 -0.04 3.06 3.34 3mvjE1 PHE 185 HD2 0.18 -0.11 -0.18 -0.04 7.28 7.12 3mvjE1 PHE 185 HE2 0.19 0.07 -0.17 -0.04 7.38 7.42 3mvjE1 PHE 185 HZ 0.15 -0.01 -0.13 -0.04 7.32 7.28 3mvjE1 GLY 186 H -0.17 -0.02 -0.29 -0.55 8.43 7.40 3mvjE1 GLY 186 HA2 -0.13 0.07 0.27 -0.51 4.01 3.71 3mvjE1 GLY 186 HA3 -0.46 -0.02 0.22 -0.51 4.01 3.24 3mvjE1 PHE 187 H -0.36 0.06 -0.35 -0.55 8.34 7.13 3mvjE1 PHE 187 HA -0.38 0.20 0.78 -0.75 4.62 4.47 3mvjE1 PHE 187 HB2 -0.22 0.05 -0.17 -0.04 3.15 2.77 3mvjE1 PHE 187 HB3 -0.19 0.00 0.02 -0.04 3.06 2.85 3mvjE1 PHE 187 HD2 -0.28 0.12 -0.19 -0.04 7.28 6.89 3mvjE1 PHE 187 HE2 0.08 0.02 -0.06 -0.04 7.38 7.38 3mvjE1 PHE 187 HZ 0.13 -0.01 -0.01 -0.04 7.32 7.38 3mvjE1 ALA 188 H 0.02 0.24 -0.41 -0.55 8.40 7.70 3mvjE1 ALA 188 HA 0.03 0.27 0.67 -0.75 4.34 4.55 3mvjE1 ALA 188 HB3 0.23 -0.02 0.03 -0.04 1.41 1.61 3mvjE1 LYS 189 H 0.09 0.48 0.27 -0.55 8.42 8.70 3mvjE1 LYS 189 HA 0.17 0.14 0.87 -0.75 4.32 4.75 3mvjE1 LYS 189 HB2 0.12 0.06 -0.29 -0.04 1.87 1.72 3mvjE1 LYS 189 HB3 0.06 -0.08 -0.08 -0.04 1.79 1.65 3mvjE1 LYS 189 HG2 0.08 0.20 -0.46 -0.04 1.46 1.24 3mvjE1 LYS 189 HG3 0.14 -0.04 -0.00 -0.04 1.46 1.51 3mvjE1 LYS 189 HD2 0.11 -0.02 -0.11 -0.04 1.69 1.63 3mvjE1 LYS 189 HD3 0.04 -0.07 -0.14 -0.04 1.68 1.48 3mvjE1 LYS 189 HE2 0.07 0.11 -0.01 -0.04 2.99 3.12 3mvjE1 LYS 189 HE3 0.10 -0.03 -0.03 -0.04 2.99 3.00 3mvjE1 ARG 190 H 0.18 0.13 0.11 -0.55 8.46 8.32 3mvjE1 ARG 190 HA -0.02 0.25 0.74 -0.75 4.34 4.56 3mvjE1 ARG 190 HB2 0.03 -0.01 0.05 -0.04 1.90 1.93 3mvjE1 ARG 190 HB3 0.15 -0.05 0.09 -0.04 1.80 1.95 3mvjE1 ARG 190 HG2 -0.06 -0.07 -0.12 -0.04 1.67 1.38 3mvjE1 ARG 190 HG3 -0.16 0.15 -0.05 -0.04 1.67 1.58 3mvjE1 ARG 190 HD2 -0.78 -0.01 -0.05 -0.04 3.22 2.33 3mvjE1 ARG 190 HD3 -0.42 -0.05 -0.04 -0.04 3.22 2.66 3mvjE1 VAL 191 H -0.04 0.73 0.25 -0.55 8.24 8.64 3mvjE1 VAL 191 HA 0.00 0.07 0.74 -0.75 4.13 4.18 3mvjE1 VAL 191 HB -0.04 0.03 -0.06 -0.04 2.12 2.01 3mvjE1 VAL 191 HG13 -0.07 -0.03 -0.46 -0.04 0.97 0.37 3mvjE1 VAL 191 HG23 -0.00 -0.02 -0.42 -0.04 0.95 0.46 3mvjE1 LYS 192 H -0.01 0.23 0.09 -0.55 8.42 8.18 3mvjE1 LYS 192 HA -0.04 0.13 0.86 -0.75 4.32 4.51 3mvjE1 LYS 192 HB2 -0.01 -0.02 0.15 -0.04 1.87 1.95 3mvjE1 LYS 192 HB3 -0.02 -0.02 0.08 -0.04 1.79 1.79 3mvjE1 LYS 192 HG2 -0.03 0.01 -0.02 -0.04 1.46 1.38 3mvjE1 LYS 192 HG3 -0.04 0.08 -0.25 -0.04 1.46 1.21 3mvjE1 LYS 192 HD2 0.00 -0.03 -0.00 -0.04 1.69 1.62 3mvjE1 LYS 192 HD3 -0.01 0.03 -0.06 -0.04 1.68 1.60 3mvjE1 LYS 192 HE2 -0.02 0.07 -0.17 -0.04 2.99 2.83 3mvjE1 LYS 192 HE3 -0.01 -0.17 -0.21 -0.04 2.99 2.57 3mvjE1 GLY 193 H -0.03 0.12 0.11 -0.55 8.43 8.08 3mvjE1 GLY 193 HA2 -0.02 -0.02 0.32 -0.51 4.01 3.78 3mvjE1 GLY 193 HA3 -0.01 0.17 0.92 -0.51 4.01 4.58 3mvjE1 ARG 194 H 0.00 0.15 0.14 -0.55 8.46 8.20 3mvjE1 ARG 194 HA -0.13 0.23 0.73 -0.75 4.34 4.42 3mvjE1 ARG 194 HB2 0.04 -0.00 0.06 -0.04 1.90 1.95 3mvjE1 ARG 194 HB3 -0.20 -0.01 0.07 -0.04 1.80 1.62 3mvjE1 ARG 194 HG2 -0.13 -0.05 -0.22 -0.04 1.67 1.23 3mvjE1 ARG 194 HG3 -0.06 -0.10 -0.33 -0.04 1.67 1.14 3mvjE1 ARG 194 HD2 -0.02 -0.03 -0.06 -0.04 3.22 3.07 3mvjE1 ARG 194 HD3 0.01 0.03 -0.03 -0.04 3.22 3.19 3mvjE1 THR 195 H -0.43 0.75 0.43 -0.55 8.28 8.47 3mvjE1 THR 195 HA 0.14 0.14 0.46 -0.75 4.39 4.38 3mvjE1 THR 195 HB -0.10 0.08 -0.15 -0.04 4.32 4.11 3mvjE1 THR 195 HG23 -0.43 0.01 -0.17 -0.04 1.22 0.58 3mvjE1 TRP 196 H 0.12 0.16 0.05 -0.55 7.97 7.76 3mvjE1 TRP 196 HA -0.13 0.16 0.84 -0.75 4.62 4.73 3mvjE1 TRP 196 HB2 -0.06 0.04 0.01 -0.04 3.23 3.19 3mvjE1 TRP 196 HB3 -0.02 0.09 0.02 -0.04 3.23 3.28 3mvjE1 TRP 196 HD1 -0.13 -0.09 -0.38 -0.04 7.22 6.58 3mvjE1 TRP 196 HE1 -0.06 0.00 -0.16 -0.04 10.20 9.94 3mvjE1 TRP 196 HE3 -0.01 0.07 -0.10 -0.04 7.59 7.50 3mvjE1 TRP 196 HZ2 -0.03 -0.01 -0.11 -0.04 7.44 7.25 3mvjE1 TRP 196 HZ3 -0.02 0.16 0.02 -0.04 7.13 7.25 3mvjE1 TRP 196 HH2 -0.02 0.02 -0.06 -0.04 7.19 7.09 3mvjE1 LEU 198 HA -0.02 -0.06 0.04 -0.75 4.35 3.56 3mvjE1 LEU 198 HB2 0.01 0.07 0.27 -0.04 1.64 1.95 3mvjE1 LEU 198 HB3 -0.00 -0.05 0.20 -0.04 1.64 1.75 3mvjE1 LEU 198 HG -0.05 0.01 0.01 -0.04 1.64 1.57 3mvjE1 LEU 198 HD13 -0.05 -0.02 -0.15 -0.04 0.93 0.67 3mvjE1 LEU 198 HD23 -0.16 0.02 -0.15 -0.04 0.89 0.56 3mvjE1 CYS 199 H -0.11 0.20 0.09 -0.55 8.50 8.13 3mvjE1 CYS 199 HA -0.28 0.12 0.51 -0.75 4.58 4.17 3mvjE1 CYS 199 HB2 -1.53 -0.07 0.07 -0.04 2.97 1.40 3mvjE1 CYS 199 HB3 -0.47 0.10 -0.05 -0.04 2.97 2.51 3mvjE1 GLY 200 H -0.26 0.25 0.16 -0.55 8.43 8.02 3mvjE1 GLY 200 HA2 0.06 0.19 0.31 -0.51 4.01 4.06 3mvjE1 GLY 200 HA3 -0.01 0.12 0.66 -0.51 4.01 4.27 3mvjE1 THR 201 H 0.15 0.27 0.06 -0.55 8.28 8.22 3mvjE1 THR 201 HA 0.15 0.22 0.77 -0.75 4.39 4.78 3mvjE1 THR 201 HB 0.18 -0.01 0.06 -0.04 4.32 4.52 3mvjE1 THR 201 HG23 0.17 -0.02 0.01 -0.04 1.22 1.33 3mvjE1 PRO 202 HA 0.32 0.10 0.15 -0.51 4.44 4.50 3mvjE1 PRO 202 HB2 0.13 0.03 0.02 -0.04 2.28 2.43 3mvjE1 PRO 202 HB3 0.23 0.04 0.06 -0.04 2.02 2.31 3mvjE1 PRO 202 HG2 0.11 0.04 0.08 -0.04 2.03 2.22 3mvjE1 PRO 202 HG3 0.22 0.08 0.03 -0.04 2.03 2.32 3mvjE1 PRO 202 HD2 0.16 0.09 0.16 -0.04 3.68 4.05 3mvjE1 PRO 202 HD3 0.15 0.21 0.21 -0.04 3.65 4.17 3mvjE1 GLU 203 H 0.27 0.07 -0.19 -0.55 8.60 8.20 3mvjE1 GLU 203 HA 0.21 0.18 0.50 -0.75 4.29 4.43 3mvjE1 GLU 203 HB2 0.38 -0.09 0.03 -0.04 2.09 2.37 3mvjE1 GLU 203 HB3 0.10 0.03 0.02 -0.04 1.99 2.09 3mvjE1 GLU 203 HG2 0.23 -0.00 0.05 -0.04 2.34 2.57 3mvjE1 GLU 203 HG3 0.21 0.24 0.15 -0.04 2.34 2.91 3mvjE1 TYR 204 H 0.42 0.34 -0.24 -0.55 8.29 8.25 3mvjE1 TYR 204 HA 0.32 0.18 0.72 -0.75 4.56 5.03 3mvjE1 TYR 204 HB2 0.18 -0.04 0.08 -0.04 3.06 3.24 3mvjE1 TYR 204 HB3 0.22 -0.06 0.15 -0.04 2.98 3.24 3mvjE1 TYR 204 HD2 0.20 -0.10 -0.02 -0.04 7.15 7.20 3mvjE1 TYR 204 HE2 0.17 -0.04 -0.11 -0.04 6.85 6.83 3mvjE1 LEU 205 H 0.20 0.24 -0.32 -0.55 8.37 7.94 3mvjE1 LEU 205 HA -0.01 -0.00 0.49 -0.75 4.35 4.07 3mvjE1 LEU 205 HB2 -0.06 0.07 0.01 -0.04 1.64 1.62 3mvjE1 LEU 205 HB3 -0.23 0.01 -0.07 -0.04 1.64 1.32 3mvjE1 LEU 205 HG 0.08 -0.05 -0.33 -0.04 1.64 1.30 3mvjE1 LEU 205 HD13 -0.24 -0.00 -0.23 -0.04 0.93 0.42 3mvjE1 LEU 205 HD23 -0.04 -0.03 -0.24 -0.04 0.89 0.54 3mvjE1 ALA 206 H -0.29 0.06 0.19 -0.55 8.40 7.82 3mvjE1 ALA 206 HA -1.98 0.23 0.54 -0.75 4.34 2.37 3mvjE1 ALA 206 HB3 -0.52 -0.00 0.16 -0.04 1.41 1.00 3mvjE1 PRO 207 HA -0.42 0.11 0.42 -0.51 4.44 4.03 3mvjE1 PRO 207 HB2 -0.33 0.05 0.02 -0.04 2.28 1.97 3mvjE1 PRO 207 HB3 -0.32 0.07 0.02 -0.04 2.02 1.75 3mvjE1 PRO 207 HG2 -0.56 0.08 0.11 -0.04 2.03 1.61 3mvjE1 PRO 207 HG3 -0.78 0.21 -0.05 -0.04 2.03 1.37 3mvjE1 PRO 207 HD2 -1.00 0.05 0.18 -0.04 3.68 2.87 3mvjE1 PRO 207 HD3 -2.85 0.19 0.16 -0.04 3.65 1.10 3mvjE1 GLU 208 H -0.38 0.15 -0.08 -0.55 8.60 7.74 3mvjE1 GLU 208 HA -0.21 0.12 0.43 -0.75 4.29 3.87 3mvjE1 GLU 208 HB2 -0.27 -0.07 -0.08 -0.04 2.09 1.63 3mvjE1 GLU 208 HB3 -0.15 0.24 0.04 -0.04 1.99 2.08 3mvjE1 GLU 208 HG2 -0.10 -0.02 0.07 -0.04 2.34 2.25 3mvjE1 GLU 208 HG3 -0.17 0.05 0.09 -0.04 2.34 2.27 3mvjE1 ILE 209 H -0.45 0.11 -0.55 -0.55 8.25 6.82 3mvjE1 ILE 209 HA -0.42 0.06 0.24 -0.75 4.18 3.31 3mvjE1 ILE 209 HB -0.40 0.10 0.04 -0.04 1.89 1.59 3mvjE1 ILE 209 HG12 -1.64 0.03 -0.08 -0.04 1.49 -0.24 3mvjE1 ILE 209 HG13 -0.70 -0.15 -0.01 -0.04 1.21 0.32 3mvjE1 ILE 209 HG23 -0.29 0.04 -0.16 -0.04 0.93 0.48 3mvjE1 ILE 209 HD13 -0.47 -0.00 0.04 -0.04 0.88 0.41 3mvjE1 ILE 210 H -0.34 0.31 -0.20 -0.55 8.25 7.47 3mvjE1 ILE 210 HA -0.33 0.01 0.22 -0.75 4.18 3.32 3mvjE1 ILE 210 HB -0.27 0.10 0.08 -0.04 1.89 1.77 3mvjE1 ILE 210 HG12 -0.73 -0.07 -0.03 -0.04 1.49 0.62 3mvjE1 ILE 210 HG13 -0.39 -0.01 -0.03 -0.04 1.21 0.74 3mvjE1 ILE 210 HG23 -0.24 -0.01 -0.13 -0.04 0.93 0.50 3mvjE1 ILE 210 HD13 -0.20 0.01 -0.07 -0.04 0.88 0.58 3mvjE1 LEU 211 H -0.21 0.54 -0.25 -0.55 8.37 7.90 3mvjE1 LEU 211 HA -0.10 0.04 0.40 -0.75 4.35 3.93 3mvjE1 LEU 211 HB2 -0.15 -0.00 0.06 -0.04 1.64 1.50 3mvjE1 LEU 211 HB3 -0.10 -0.05 0.09 -0.04 1.64 1.54 3mvjE1 LEU 211 HG -0.16 0.09 0.02 -0.04 1.64 1.55 3mvjE1 LEU 211 HD13 -0.12 -0.03 -0.09 -0.04 0.93 0.65 3mvjE1 LEU 211 HD23 -0.08 -0.01 -0.04 -0.04 0.89 0.72 3mvjE1 SER 212 H -0.13 0.45 -0.54 -0.55 8.46 7.69 3mvjE1 SER 212 HA -0.01 0.07 0.35 -0.75 4.49 4.15 3mvjE1 SER 212 HB2 0.00 0.05 -0.24 -0.04 3.95 3.73 3mvjE1 SER 212 HB3 0.08 -0.09 0.20 -0.04 3.93 4.08 3mvjE1 LYS 213 H -0.23 0.19 -0.20 -0.55 8.42 7.63 3mvjE1 LYS 213 HA -0.50 0.11 0.50 -0.75 4.32 3.68 3mvjE1 LYS 213 HB2 -0.11 0.11 -0.13 -0.04 1.87 1.71 3mvjE1 LYS 213 HB3 -0.20 -0.09 0.22 -0.04 1.79 1.68 3mvjE1 LYS 213 HG2 0.21 -0.10 0.12 -0.04 1.46 1.65 3mvjE1 LYS 213 HG3 0.16 0.23 0.19 -0.04 1.46 2.00 3mvjE1 LYS 213 HD2 0.02 -0.07 0.04 -0.04 1.69 1.64 3mvjE1 LYS 213 HD3 0.10 -0.07 0.04 -0.04 1.68 1.71 3mvjE1 LYS 213 HE2 0.02 -0.09 0.02 -0.04 2.99 2.90 3mvjE1 LYS 213 HE3 0.04 0.06 0.02 -0.04 2.99 3.07 3mvjE1 GLY 214 H -0.87 0.11 -0.03 -0.55 8.43 7.09 3mvjE1 GLY 214 HA2 -1.76 0.11 0.30 -0.51 4.01 2.15 3mvjE1 GLY 214 HA3 -1.27 0.09 0.49 -0.51 4.01 2.81 3mvjE1 TYR 215 H -0.59 0.51 0.37 -0.55 8.29 8.03 3mvjE1 TYR 215 HA -0.21 0.04 0.39 -0.75 4.56 4.03 3mvjE1 TYR 215 HB2 -0.16 -0.11 0.09 -0.04 3.06 2.84 3mvjE1 TYR 215 HB3 -0.23 0.13 -0.10 -0.04 2.98 2.73 3mvjE1 TYR 215 HD2 -0.18 0.08 -0.30 -0.04 7.15 6.71 3mvjE1 TYR 215 HE2 -0.08 0.06 -0.16 -0.04 6.85 6.63 3mvjE1 ASN 216 H 0.05 0.06 0.14 -0.55 8.53 8.24 3mvjE1 ASN 216 HA -0.09 0.36 0.91 -0.75 4.76 5.19 3mvjE1 ASN 216 HB2 -0.05 0.03 0.22 -0.04 2.88 3.03 3mvjE1 ASN 216 HB3 -0.05 0.06 -0.11 -0.04 2.79 2.65 3mvjE1 ASN 216 HD21 0.02 0.07 0.00 -0.04 7.03 7.08 3mvjE1 ASN 216 HD22 -0.01 0.07 0.01 -0.04 7.74 7.76 3mvjE1 LYS 217 H -0.10 0.29 0.16 -0.55 8.42 8.22 3mvjE1 LYS 217 HA -0.18 0.07 0.34 -0.75 4.32 3.79 3mvjE1 LYS 217 HB2 -1.06 -0.01 0.15 -0.04 1.87 0.91 3mvjE1 LYS 217 HB3 -0.38 0.14 0.07 -0.04 1.79 1.59 3mvjE1 LYS 217 HG2 -0.14 -0.12 0.12 -0.04 1.46 1.29 3mvjE1 LYS 217 HG3 -0.30 0.03 -0.01 -0.04 1.46 1.15 3mvjE1 LYS 217 HD2 -0.11 -0.01 0.07 -0.04 1.69 1.61 3mvjE1 LYS 217 HD3 -0.25 0.08 0.05 -0.04 1.68 1.53 3mvjE1 LYS 217 HE2 -0.10 0.19 0.12 -0.04 2.99 3.15 3mvjE1 LYS 217 HE3 -0.17 0.00 -0.03 -0.04 2.99 2.75 3mvjE1 ALA 218 H 0.02 0.07 -0.44 -0.55 8.40 7.50 3mvjE1 ALA 218 HA 0.33 0.09 0.38 -0.75 4.34 4.39 3mvjE1 ALA 218 HB3 0.15 0.04 0.05 -0.04 1.41 1.61 3mvjE1 VAL 219 H 0.03 0.43 -0.27 -0.55 8.24 7.87 3mvjE1 VAL 219 HA 0.05 0.06 0.40 -0.75 4.13 3.88 3mvjE1 VAL 219 HB -0.17 -0.03 0.09 -0.04 2.12 1.98 3mvjE1 VAL 219 HG13 -0.30 0.03 0.03 -0.04 0.97 0.69 3mvjE1 VAL 219 HG23 -0.01 0.04 -0.07 -0.04 0.95 0.87 3mvjE1 ASP 220 H -0.11 0.36 -0.16 -0.55 8.40 7.93 3mvjE1 ASP 220 HA 0.02 0.02 0.64 -0.75 4.63 4.56 3mvjE1 ASP 220 HB2 -0.48 0.26 0.16 -0.04 2.71 2.60 3mvjE1 ASP 220 HB3 -1.10 0.02 0.01 -0.04 2.70 1.58 3mvjE1 TRP 221 H 0.06 0.30 -0.14 -0.55 7.97 7.64 3mvjE1 TRP 221 HA 0.33 0.01 0.50 -0.75 4.62 4.70 3mvjE1 TRP 221 HB2 0.21 0.13 0.20 -0.04 3.23 3.74 3mvjE1 TRP 221 HB3 0.23 0.13 0.13 -0.04 3.23 3.68 3mvjE1 TRP 221 HD1 0.13 -0.02 -0.15 -0.04 7.22 7.13 3mvjE1 TRP 221 HE1 0.19 0.10 -0.04 -0.04 10.20 10.41 3mvjE1 TRP 221 HE3 0.29 0.00 0.01 -0.04 7.59 7.86 3mvjE1 TRP 221 HZ2 0.17 0.02 -0.06 -0.04 7.44 7.53 3mvjE1 TRP 221 HZ3 0.18 -0.00 -0.03 -0.04 7.13 7.23 3mvjE1 TRP 221 HH2 0.09 0.08 0.02 -0.04 7.19 7.34 3mvjE1 TRP 222 H 0.51 0.31 -0.15 -0.55 7.97 8.08 3mvjE1 TRP 222 HA 0.21 0.26 0.42 -0.75 4.62 4.75 3mvjE1 TRP 222 HB2 0.12 0.06 0.12 -0.04 3.23 3.49 3mvjE1 TRP 222 HB3 0.10 0.04 0.19 -0.04 3.23 3.52 3mvjE1 TRP 222 HD1 0.10 0.09 -0.48 -0.04 7.22 6.89 3mvjE1 TRP 222 HE1 0.03 0.12 -0.37 -0.04 10.20 9.94 3mvjE1 TRP 222 HE3 0.07 0.12 -0.12 -0.04 7.59 7.63 3mvjE1 TRP 222 HZ2 -0.33 0.04 -0.05 -0.04 7.44 7.06 3mvjE1 TRP 222 HZ3 0.04 -0.04 -0.73 -0.04 7.13 6.37 3mvjE1 TRP 222 HH2 -0.03 0.12 -0.04 -0.04 7.19 7.20 3mvjE1 ALA 223 H 0.47 0.43 -0.09 -0.55 8.40 8.67 3mvjE1 ALA 223 HA 0.47 0.09 0.47 -0.75 4.34 4.61 3mvjE1 ALA 223 HB3 0.42 0.04 0.17 -0.04 1.41 1.99 3mvjE1 LEU 224 H 0.42 0.49 -0.41 -0.55 8.37 8.32 3mvjE1 LEU 224 HA 0.28 -0.04 0.35 -0.75 4.35 4.19 3mvjE1 LEU 224 HB2 0.49 0.02 0.08 -0.04 1.64 2.19 3mvjE1 LEU 224 HB3 0.48 0.26 0.11 -0.04 1.64 2.44 3mvjE1 LEU 224 HG 0.27 -0.05 -0.19 -0.04 1.64 1.63 3mvjE1 LEU 224 HD13 0.16 -0.02 -0.00 -0.04 0.93 1.03 3mvjE1 LEU 224 HD23 0.48 0.00 -0.07 -0.04 0.89 1.25 3mvjE1 GLY 225 H 0.15 0.43 -0.32 -0.55 8.43 8.14 3mvjE1 GLY 225 HA2 0.00 -0.07 0.37 -0.51 4.01 3.80 3mvjE1 GLY 225 HA3 -0.13 0.11 0.22 -0.51 4.01 3.70 3mvjE1 VAL 226 H -0.10 0.52 -0.13 -0.55 8.24 7.98 3mvjE1 VAL 226 HA -0.20 0.02 0.46 -0.75 4.13 3.67 3mvjE1 VAL 226 HB -0.25 0.08 0.15 -0.04 2.12 2.06 3mvjE1 VAL 226 HG13 -0.73 -0.01 -0.07 -0.04 0.97 0.12 3mvjE1 VAL 226 HG23 -0.14 0.07 0.02 -0.04 0.95 0.85 3mvjE1 LEU 227 H 0.29 0.67 -0.14 -0.55 8.37 8.64 3mvjE1 LEU 227 HA 0.40 -0.03 0.25 -0.75 4.35 4.21 3mvjE1 LEU 227 HB2 0.38 0.00 -0.04 -0.04 1.64 1.94 3mvjE1 LEU 227 HB3 0.24 0.09 0.07 -0.04 1.64 2.00 3mvjE1 LEU 227 HG 0.22 0.00 -0.29 -0.04 1.64 1.54 3mvjE1 LEU 227 HD13 0.20 -0.03 -0.15 -0.04 0.93 0.92 3mvjE1 LEU 227 HD23 0.13 -0.01 -0.15 -0.04 0.89 0.82 3mvjE1 ILE 228 H 0.14 0.72 -0.12 -0.55 8.25 8.44 3mvjE1 ILE 228 HA 0.12 -0.01 0.32 -0.75 4.18 3.86 3mvjE1 ILE 228 HB -0.03 0.12 0.12 -0.04 1.89 2.06 3mvjE1 ILE 228 HG12 0.19 -0.05 -0.06 -0.04 1.49 1.53 3mvjE1 ILE 228 HG13 0.19 0.01 -0.00 -0.04 1.21 1.36 3mvjE1 ILE 228 HG23 -0.50 -0.02 -0.19 -0.04 0.93 0.18 3mvjE1 ILE 228 HD13 0.21 -0.01 -0.11 -0.04 0.88 0.92 3mvjE1 TYR 229 H 0.12 0.63 -0.08 -0.55 8.29 8.42 3mvjE1 TYR 229 HA 0.09 -0.06 0.46 -0.75 4.56 4.29 3mvjE1 TYR 229 HB2 -0.01 0.02 0.16 -0.04 3.06 3.18 3mvjE1 TYR 229 HB3 -0.06 0.14 0.23 -0.04 2.98 3.25 3mvjE1 TYR 229 HD2 0.06 0.04 -0.22 -0.04 7.15 6.99 3mvjE1 TYR 229 HE2 -0.28 0.12 -0.14 -0.04 6.85 6.50 3mvjE1 GLU 230 H 0.21 0.65 -0.14 -0.55 8.60 8.78 3mvjE1 GLU 230 HA 0.17 0.20 0.09 -0.75 4.29 4.00 3mvjE1 GLU 230 HB2 0.16 0.02 -0.03 -0.04 2.09 2.20 3mvjE1 GLU 230 HB3 0.21 0.03 0.01 -0.04 1.99 2.20 3mvjE1 GLU 230 HG2 0.07 0.02 -0.25 -0.04 2.34 2.14 3mvjE1 GLU 230 HG3 0.12 -0.09 -0.38 -0.04 2.34 1.95 3mvjE1 MET 231 H 0.12 0.54 -0.22 -0.55 8.47 8.36 3mvjE1 MET 231 HA -0.13 0.03 0.44 -0.75 4.52 4.11 3mvjE1 MET 231 HB2 0.20 0.09 0.12 -0.04 2.15 2.52 3mvjE1 MET 231 HB3 0.41 -0.11 0.02 -0.04 2.03 2.31 3mvjE1 MET 231 HG2 0.26 -0.05 -0.02 -0.04 2.63 2.77 3mvjE1 MET 231 HG3 0.22 0.23 0.02 -0.04 2.56 2.99 3mvjE1 MET 231 HE3 0.27 0.02 -0.19 -0.04 2.10 2.16 3mvjE1 ALA 232 H -0.01 0.50 -0.19 -0.55 8.40 8.15 3mvjE1 ALA 232 HA -0.02 0.27 0.70 -0.75 4.34 4.54 3mvjE1 ALA 232 HB3 -0.33 -0.05 0.04 -0.04 1.41 1.03 3mvjE1 ALA 233 H -0.03 0.57 0.08 -0.55 8.40 8.48 3mvjE1 ALA 233 HA 0.08 0.06 0.78 -0.75 4.34 4.51 3mvjE1 ALA 233 HB3 -0.77 0.02 0.10 -0.04 1.41 0.71 3mvjE1 GLY 234 H -0.11 0.40 -0.03 -0.55 8.43 8.15 3mvjE1 GLY 234 HA2 -0.13 0.15 0.42 -0.51 4.01 3.94 3mvjE1 GLY 234 HA3 -0.05 0.09 0.54 -0.51 4.01 4.08 3mvjE1 TYR 235 H -0.29 0.14 -0.20 -0.55 8.29 7.38 3mvjE1 TYR 235 HA -0.00 0.08 0.36 -0.75 4.56 4.25 3mvjE1 TYR 235 HB2 -0.10 0.01 0.03 -0.04 3.06 2.96 3mvjE1 TYR 235 HB3 -0.08 0.09 -0.05 -0.04 2.98 2.89 3mvjE1 TYR 235 HD2 0.19 0.20 -0.36 -0.04 7.15 7.14 3mvjE1 TYR 235 HE2 0.08 0.00 -0.10 -0.04 6.85 6.79 3mvjE1 PRO 236 HA 0.08 0.13 0.47 -0.51 4.44 4.60 3mvjE1 PRO 236 HB2 0.10 0.05 -0.07 -0.04 2.28 2.33 3mvjE1 PRO 236 HB3 0.09 -0.01 0.05 -0.04 2.02 2.10 3mvjE1 PRO 236 HG2 0.36 0.02 -0.10 -0.04 2.03 2.27 3mvjE1 PRO 236 HG3 0.20 -0.01 0.02 -0.04 2.03 2.20 3mvjE1 PRO 236 HD2 0.14 0.10 0.12 -0.04 3.68 4.00 3mvjE1 PRO 236 HD3 0.14 0.14 0.11 -0.04 3.65 4.00 3mvjE1 PRO 237 HA -0.99 0.10 0.36 -0.51 4.44 3.40 3mvjE1 PRO 237 HB2 -1.94 0.06 -0.01 -0.04 2.28 0.35 3mvjE1 PRO 237 HB3 -1.83 0.01 0.11 -0.04 2.02 0.27 3mvjE1 PRO 237 HG2 -0.57 0.09 0.09 -0.04 2.03 1.60 3mvjE1 PRO 237 HG3 -0.67 0.03 0.06 -0.04 2.03 1.40 3mvjE1 PRO 237 HD2 -0.29 0.08 0.24 -0.04 3.68 3.68 3mvjE1 PRO 237 HD3 -0.57 0.13 0.21 -0.04 3.65 3.39 3mvjE1 PHE 238 H -0.17 0.15 -0.34 -0.55 8.34 7.43 3mvjE1 PHE 238 HA -0.22 0.15 0.80 -0.75 4.62 4.60 3mvjE1 PHE 238 HB2 0.01 0.00 0.09 -0.04 3.15 3.22 3mvjE1 PHE 238 HB3 -0.04 -0.01 0.03 -0.04 3.06 3.00 3mvjE1 PHE 238 HD2 -0.04 0.02 -0.07 -0.04 7.28 7.15 3mvjE1 PHE 238 HE2 -0.08 0.19 -0.00 -0.04 7.38 7.44 3mvjE1 PHE 238 HZ -0.05 0.01 -0.04 -0.04 7.32 7.20 3mvjE1 PHE 239 H -0.39 0.36 0.13 -0.55 8.34 7.88 3mvjE1 PHE 239 HA 0.06 0.06 0.63 -0.75 4.62 4.62 3mvjE1 PHE 239 HB2 0.04 -0.00 0.05 -0.04 3.15 3.19 3mvjE1 PHE 239 HB3 0.06 0.06 -0.17 -0.04 3.06 2.97 3mvjE1 PHE 239 HD2 0.03 0.10 -0.32 -0.04 7.28 7.05 3mvjE1 PHE 239 HE2 -0.14 0.01 -0.11 -0.04 7.38 7.09 3mvjE1 PHE 239 HZ -0.27 -0.02 -0.07 -0.04 7.32 6.92 3mvjE1 ALA 240 H 0.18 0.29 0.09 -0.55 8.40 8.42 3mvjE1 ALA 240 HA 0.16 0.14 0.27 -0.75 4.34 4.15 3mvjE1 ALA 240 HB3 -0.01 0.02 -0.03 -0.04 1.41 1.35 3mvjE1 ASP 241 H 0.03 0.14 0.12 -0.55 8.40 8.15 3mvjE1 ASP 241 HA 0.04 0.14 0.50 -0.75 4.63 4.56 3mvjE1 ASP 241 HB2 0.01 -0.04 0.16 -0.04 2.71 2.80 3mvjE1 ASP 241 HB3 0.01 0.02 0.04 -0.04 2.70 2.73 3mvjE1 GLN 242 H -0.01 0.02 -0.08 -0.55 8.47 7.85 3mvjE1 GLN 242 HA -0.02 0.36 0.92 -0.75 4.36 4.86 3mvjE1 GLN 242 HB2 -0.04 -0.10 0.03 -0.04 2.15 2.00 3mvjE1 GLN 242 HB3 -0.05 -0.03 0.01 -0.04 2.02 1.91 3mvjE1 GLN 242 HG2 -0.01 -0.04 -0.10 -0.04 2.40 2.21 3mvjE1 GLN 242 HG3 -0.02 0.03 -0.03 -0.04 2.39 2.34 3mvjE1 GLN 242 HE21 0.00 0.06 -0.06 -0.04 6.97 6.93 3mvjE1 GLN 242 HE22 0.00 -0.09 -0.15 -0.04 7.69 7.42 3mvjE1 PRO 243 HA -0.30 0.09 0.38 -0.51 4.44 4.10 3mvjE1 PRO 243 HB2 -0.16 0.04 0.07 -0.04 2.28 2.18 3mvjE1 PRO 243 HB3 -0.15 0.06 0.08 -0.04 2.02 1.97 3mvjE1 PRO 243 HG2 -0.00 0.09 0.10 -0.04 2.03 2.17 3mvjE1 PRO 243 HG3 -0.02 0.07 0.10 -0.04 2.03 2.14 3mvjE1 PRO 243 HD2 -0.05 0.09 0.20 -0.04 3.68 3.88 3mvjE1 PRO 243 HD3 -0.03 0.24 0.25 -0.04 3.65 4.07 3mvjE1 ILE 244 H -0.18 0.13 -0.20 -0.55 8.25 7.46 3mvjE1 ILE 244 HA -0.34 0.13 0.24 -0.75 4.18 3.46 3mvjE1 ILE 244 HB 0.01 0.06 0.02 -0.04 1.89 1.94 3mvjE1 ILE 244 HG12 -0.02 0.04 -0.01 -0.04 1.49 1.47 3mvjE1 ILE 244 HG13 -0.06 -0.15 -0.02 -0.04 1.21 0.93 3mvjE1 ILE 244 HG23 0.07 0.02 0.01 -0.04 0.93 0.99 3mvjE1 ILE 244 HD13 -0.01 0.02 -0.14 -0.04 0.88 0.70 3mvjE1 GLN 245 H -0.13 0.19 -0.33 -0.55 8.47 7.66 3mvjE1 GLN 245 HA -0.05 0.12 0.41 -0.75 4.36 4.09 3mvjE1 GLN 245 HB2 -0.04 -0.01 -0.02 -0.04 2.15 2.04 3mvjE1 GLN 245 HB3 -0.04 0.06 0.07 -0.04 2.02 2.08 3mvjE1 GLN 245 HG2 -0.03 0.07 -0.03 -0.04 2.40 2.37 3mvjE1 GLN 245 HG3 -0.05 -0.09 0.02 -0.04 2.39 2.22 3mvjE1 GLN 245 HE21 -0.01 0.01 0.04 -0.04 6.97 6.97 3mvjE1 GLN 245 HE22 -0.02 0.07 0.02 -0.04 7.69 7.72 3mvjE1 ILE 246 H -0.19 0.32 -0.26 -0.55 8.25 7.58 3mvjE1 ILE 246 HA -0.01 0.04 0.35 -0.75 4.18 3.81 3mvjE1 ILE 246 HB -0.26 0.19 0.08 -0.04 1.89 1.86 3mvjE1 ILE 246 HG12 0.06 -0.12 -0.23 -0.04 1.49 1.16 3mvjE1 ILE 246 HG13 -0.05 0.09 -0.17 -0.04 1.21 1.04 3mvjE1 ILE 246 HG23 0.12 0.01 -0.31 -0.04 0.93 0.71 3mvjE1 ILE 246 HD13 0.06 0.02 -0.12 -0.04 0.88 0.80 3mvjE1 TYR 247 H -0.38 0.43 -0.15 -0.55 8.29 7.64 3mvjE1 TYR 247 HA -0.11 0.07 0.38 -0.75 4.56 4.15 3mvjE1 TYR 247 HB2 -0.05 0.13 0.08 -0.04 3.06 3.19 3mvjE1 TYR 247 HB3 -0.08 -0.02 0.02 -0.04 2.98 2.86 3mvjE1 TYR 247 HD2 -0.04 0.02 -0.06 -0.04 7.15 7.03 3mvjE1 TYR 247 HE2 0.00 -0.05 -0.06 -0.04 6.85 6.71 3mvjE1 GLU 248 H 0.01 0.26 -0.31 -0.55 8.60 8.01 3mvjE1 GLU 248 HA -0.01 0.05 0.36 -0.75 4.29 3.93 3mvjE1 GLU 248 HB2 -0.00 -0.01 0.06 -0.04 2.09 2.10 3mvjE1 GLU 248 HB3 -0.02 0.07 0.10 -0.04 1.99 2.10 3mvjE1 GLU 248 HG2 -0.01 0.03 -0.20 -0.04 2.34 2.11 3mvjE1 GLU 248 HG3 -0.01 -0.01 0.00 -0.04 2.34 2.29 3mvjE1 LYS 249 H -0.02 0.31 -0.33 -0.55 8.42 7.82 3mvjE1 LYS 249 HA 0.01 0.02 0.59 -0.75 4.32 4.19 3mvjE1 LYS 249 HB2 0.07 0.11 0.17 -0.04 1.87 2.18 3mvjE1 LYS 249 HB3 0.26 0.03 0.07 -0.04 1.79 2.11 3mvjE1 LYS 249 HG2 -0.01 -0.03 0.04 -0.04 1.46 1.42 3mvjE1 LYS 249 HG3 -0.01 -0.05 0.01 -0.04 1.46 1.37 3mvjE1 LYS 249 HD2 -0.05 -0.03 -0.06 -0.04 1.69 1.51 3mvjE1 LYS 249 HD3 -0.03 -0.07 -0.04 -0.04 1.68 1.51 3mvjE1 LYS 249 HE2 -0.27 0.29 0.11 -0.04 2.99 3.08 3mvjE1 LYS 249 HE3 -0.19 0.01 0.07 -0.04 2.99 2.85 3mvjE1 ILE 250 H -0.21 0.47 -0.05 -0.55 8.25 7.91 3mvjE1 ILE 250 HA -1.09 0.06 0.36 -0.75 4.18 2.75 3mvjE1 ILE 250 HB -0.20 0.01 0.12 -0.04 1.89 1.77 3mvjE1 ILE 250 HG12 -0.57 -0.01 -0.02 -0.04 1.49 0.85 3mvjE1 ILE 250 HG13 -0.65 -0.05 0.01 -0.04 1.21 0.49 3mvjE1 ILE 250 HG23 -0.36 0.03 -0.22 -0.04 0.93 0.34 3mvjE1 ILE 250 HD13 0.07 0.02 -0.08 -0.04 0.88 0.84 3mvjE1 VAL 251 H -0.14 0.58 -0.10 -0.55 8.24 8.03 3mvjE1 VAL 251 HA -0.16 0.04 0.53 -0.75 4.13 3.79 3mvjE1 VAL 251 HB -0.10 -0.05 0.10 -0.04 2.12 2.03 3mvjE1 VAL 251 HG13 -0.15 0.02 0.02 -0.04 0.97 0.81 3mvjE1 VAL 251 HG23 -0.05 0.04 -0.08 -0.04 0.95 0.82 3mvjE1 SER 252 H -0.05 0.35 -0.57 -0.55 8.46 7.65 3mvjE1 SER 252 HA -0.01 0.03 0.46 -0.75 4.49 4.21 3mvjE1 SER 252 HB2 0.00 -0.11 0.10 -0.04 3.95 3.91 3mvjE1 SER 252 HB3 -0.01 0.22 0.20 -0.04 3.93 4.30 3mvjE1 GLY 253 H 0.05 0.36 -0.13 -0.55 8.43 8.17 3mvjE1 GLY 253 HA2 0.12 -0.02 0.30 -0.51 4.01 3.90 3mvjE1 GLY 253 HA3 0.05 0.11 0.72 -0.51 4.01 4.38 3mvjE1 LYS 254 H 0.08 0.08 -0.15 -0.55 8.42 7.87 3mvjE1 LYS 254 HA 0.03 0.12 0.81 -0.75 4.32 4.52 3mvjE1 LYS 254 HB2 0.03 0.01 0.03 -0.04 1.87 1.90 3mvjE1 LYS 254 HB3 -0.02 -0.02 -0.00 -0.04 1.79 1.71 3mvjE1 LYS 254 HG2 0.02 0.03 -0.16 -0.04 1.46 1.31 3mvjE1 LYS 254 HG3 -0.00 -0.03 -0.04 -0.04 1.46 1.34 3mvjE1 LYS 254 HD2 -0.00 -0.02 -0.00 -0.04 1.69 1.62 3mvjE1 LYS 254 HD3 0.02 0.11 -0.24 -0.04 1.68 1.53 3mvjE1 LYS 254 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.89 3mvjE1 LYS 254 HE3 0.01 0.06 -0.07 -0.04 2.99 2.95 3mvjE1 VAL 255 H -0.08 0.25 0.18 -0.55 8.24 8.03 3mvjE1 VAL 255 HA -0.26 0.15 0.43 -0.75 4.13 3.70 3mvjE1 VAL 255 HB -0.63 -0.01 -0.14 -0.04 2.12 1.30 3mvjE1 VAL 255 HG13 -0.30 0.06 0.03 -0.04 0.97 0.71 3mvjE1 VAL 255 HG23 -0.03 -0.00 -0.14 -0.04 0.95 0.73 3mvjE1 ARG 256 H -0.42 0.29 0.16 -0.55 8.46 7.95 3mvjE1 ARG 256 HA -0.37 0.13 0.87 -0.75 4.34 4.22 3mvjE1 ARG 256 HB2 -0.19 0.03 0.05 -0.04 1.90 1.75 3mvjE1 ARG 256 HB3 -0.15 0.03 -0.10 -0.04 1.80 1.54 3mvjE1 ARG 256 HG2 -0.15 0.05 -0.14 -0.04 1.67 1.39 3mvjE1 ARG 256 HG3 -0.13 -0.00 -0.08 -0.04 1.67 1.42 3mvjE1 ARG 256 HD2 -0.07 -0.01 -0.01 -0.04 3.22 3.09 3mvjE1 ARG 256 HD3 -0.08 -0.02 -0.03 -0.04 3.22 3.05 3mvjE1 PHE 257 H -0.17 0.17 0.14 -0.55 8.34 7.92 3mvjE1 PHE 257 HA -0.42 0.26 0.99 -0.75 4.62 4.69 3mvjE1 PHE 257 HB2 -0.15 -0.01 0.04 -0.04 3.15 2.98 3mvjE1 PHE 257 HB3 -0.44 0.04 0.02 -0.04 3.06 2.64 3mvjE1 PHE 257 HD2 -0.11 0.03 -0.05 -0.04 7.28 7.10 3mvjE1 PHE 257 HE2 0.09 0.01 -0.09 -0.04 7.38 7.35 3mvjE1 PHE 257 HZ -0.01 0.02 -0.18 -0.04 7.32 7.11 3mvjE1 PRO 258 HA -0.26 0.06 0.55 -0.51 4.44 4.27 3mvjE1 PRO 258 HB2 -0.93 -0.14 -0.01 -0.04 2.28 1.16 3mvjE1 PRO 258 HB3 -0.74 0.07 0.12 -0.04 2.02 1.43 3mvjE1 PRO 258 HG2 -1.09 0.07 0.06 -0.04 2.03 1.04 3mvjE1 PRO 258 HG3 -0.54 0.12 0.09 -0.04 2.03 1.66 3mvjE1 PRO 258 HD2 -2.06 0.05 0.21 -0.04 3.68 1.84 3mvjE1 PRO 258 HD3 -0.67 0.27 0.17 -0.04 3.65 3.37 3mvjE1 SER 259 H -0.20 0.14 0.18 -0.55 8.46 8.04 3mvjE1 SER 259 HA -0.05 0.13 0.41 -0.75 4.49 4.22 3mvjE1 SER 259 HB2 -0.02 0.01 0.08 -0.04 3.95 3.98 3mvjE1 SER 259 HB3 -0.05 0.02 0.15 -0.04 3.93 4.01 3mvjE1 HIS 260 H -0.37 0.02 -0.23 -0.55 8.41 7.29 3mvjE1 HIS 260 HA 0.04 0.11 0.35 -0.75 4.63 4.38 3mvjE1 HIS 260 HB2 0.05 -0.02 0.07 -0.04 3.26 3.32 3mvjE1 HIS 260 HB3 0.03 -0.02 0.05 -0.04 3.20 3.21 3mvjE1 HIS 260 HD2 0.02 -0.01 0.01 -0.04 6.97 6.94 3mvjE1 HIS 260 HE1 0.29 0.15 -0.05 -0.04 7.75 8.09 3mvjE1 PHE 261 H 0.14 0.23 -0.49 -0.55 8.34 7.67 3mvjE1 PHE 261 HA 0.06 -0.04 0.46 -0.75 4.62 4.34 3mvjE1 PHE 261 HB2 -0.11 0.21 0.03 -0.04 3.15 3.24 3mvjE1 PHE 261 HB3 -0.21 -0.04 -0.09 -0.04 3.06 2.68 3mvjE1 PHE 261 HD2 -0.15 -0.06 -0.11 -0.04 7.28 6.92 3mvjE1 PHE 261 HE2 -0.26 0.08 -0.27 -0.04 7.38 6.89 3mvjE1 PHE 261 HZ -0.76 0.13 0.06 -0.04 7.32 6.71 3mvjE1 SER 262 H 0.03 0.07 0.23 -0.55 8.46 8.23 3mvjE1 SER 262 HA 0.04 0.19 0.61 -0.75 4.49 4.58 3mvjE1 SER 262 HB2 0.04 -0.00 0.19 -0.04 3.95 4.13 3mvjE1 SER 262 HB3 0.05 0.14 0.21 -0.04 3.93 4.29 3mvjE1 SER 263 H 0.01 0.19 0.19 -0.55 8.46 8.30 3mvjE1 SER 263 HA -0.05 0.19 0.35 -0.75 4.49 4.23 3mvjE1 SER 263 HB2 -0.01 0.06 0.08 -0.04 3.95 4.03 3mvjE1 SER 263 HB3 0.00 0.09 0.13 -0.04 3.93 4.11 3mvjE1 ASP 264 H 0.04 0.08 -0.10 -0.55 8.40 7.87 3mvjE1 ASP 264 HA 0.08 0.11 0.53 -0.75 4.63 4.60 3mvjE1 ASP 264 HB2 0.19 -0.01 0.04 -0.04 2.71 2.88 3mvjE1 ASP 264 HB3 0.30 -0.03 -0.11 -0.04 2.70 2.82 3mvjE1 LEU 265 H -0.08 0.08 -0.39 -0.55 8.37 7.44 3mvjE1 LEU 265 HA -0.94 0.03 0.33 -0.75 4.35 3.02 3mvjE1 LEU 265 HB2 -0.53 -0.04 0.07 -0.04 1.64 1.09 3mvjE1 LEU 265 HB3 -0.40 0.11 0.10 -0.04 1.64 1.41 3mvjE1 LEU 265 HG -0.90 0.06 -0.26 -0.04 1.64 0.51 3mvjE1 LEU 265 HD13 -1.41 -0.01 -0.05 -0.04 0.93 -0.59 3mvjE1 LEU 265 HD23 -1.19 0.01 -0.02 -0.04 0.89 -0.35 3mvjE1 LYS 266 H -0.27 0.59 -0.11 -0.55 8.42 8.08 3mvjE1 LYS 266 HA -0.92 0.05 0.32 -0.75 4.32 3.01 3mvjE1 LYS 266 HB2 -0.24 0.03 0.05 -0.04 1.87 1.67 3mvjE1 LYS 266 HB3 -0.58 0.00 -0.00 -0.04 1.79 1.16 3mvjE1 LYS 266 HG2 -0.58 -0.02 -0.04 -0.04 1.46 0.78 3mvjE1 LYS 266 HG3 -0.16 0.02 -0.09 -0.04 1.46 1.18 3mvjE1 LYS 266 HD2 -0.03 0.01 -0.23 -0.04 1.69 1.40 3mvjE1 LYS 266 HD3 -0.04 -0.07 -0.05 -0.04 1.68 1.48 3mvjE1 LYS 266 HE2 0.08 -0.08 -0.04 -0.04 2.99 2.91 3mvjE1 LYS 266 HE3 0.04 -0.02 -0.07 -0.04 2.99 2.90 3mvjE1 ASP 267 H -0.15 0.31 -0.52 -0.55 8.40 7.49 3mvjE1 ASP 267 HA -0.11 0.08 0.43 -0.75 4.63 4.27 3mvjE1 ASP 267 HB2 0.00 0.06 0.11 -0.04 2.71 2.84 3mvjE1 ASP 267 HB3 0.13 0.01 0.17 -0.04 2.70 2.97 3mvjE1 LEU 268 H -0.25 0.48 0.00 -0.55 8.37 8.06 3mvjE1 LEU 268 HA -0.69 0.02 0.45 -0.75 4.35 3.39 3mvjE1 LEU 268 HB2 -0.48 0.02 0.17 -0.04 1.64 1.31 3mvjE1 LEU 268 HB3 -0.49 0.10 0.03 -0.04 1.64 1.24 3mvjE1 LEU 268 HG -0.28 -0.07 0.03 -0.04 1.64 1.27 3mvjE1 LEU 268 HD13 -0.00 0.00 -0.09 -0.04 0.93 0.80 3mvjE1 LEU 268 HD23 -0.04 -0.01 0.02 -0.04 0.89 0.82 3mvjE1 LEU 269 H -0.34 0.50 -0.28 -0.55 8.37 7.70 3mvjE1 LEU 269 HA -0.14 -0.01 0.36 -0.75 4.35 3.81 3mvjE1 LEU 269 HB2 -0.31 0.15 0.10 -0.04 1.64 1.53 3mvjE1 LEU 269 HB3 0.15 0.05 -0.06 -0.04 1.64 1.73 3mvjE1 LEU 269 HG 0.13 0.05 0.02 -0.04 1.64 1.80 3mvjE1 LEU 269 HD13 -0.27 -0.03 -0.05 -0.04 0.93 0.53 3mvjE1 LEU 269 HD23 0.00 -0.00 -0.11 -0.04 0.89 0.74 3mvjE1 ARG 270 H -0.13 0.48 -0.15 -0.55 8.46 8.10 3mvjE1 ARG 270 HA 0.07 0.10 0.38 -0.75 4.34 4.14 3mvjE1 ARG 270 HB2 -0.04 0.04 0.12 -0.04 1.90 1.98 3mvjE1 ARG 270 HB3 0.03 -0.04 0.04 -0.04 1.80 1.79 3mvjE1 ARG 270 HG2 0.28 0.01 -0.01 -0.04 1.67 1.91 3mvjE1 ARG 270 HG3 0.17 0.13 0.04 -0.04 1.67 1.98 3mvjE1 ARG 270 HD2 0.11 -0.02 0.00 -0.04 3.22 3.27 3mvjE1 ARG 270 HD3 0.30 -0.01 -0.01 -0.04 3.22 3.46 3mvjE1 ASN 271 H -0.25 0.27 -0.50 -0.55 8.53 7.50 3mvjE1 ASN 271 HA -0.19 0.15 0.69 -0.75 4.76 4.65 3mvjE1 ASN 271 HB2 -0.79 0.08 0.16 -0.04 2.88 2.30 3mvjE1 ASN 271 HB3 -1.45 -0.15 0.08 -0.04 2.79 1.22 3mvjE1 ASN 271 HD21 -0.18 -0.05 -0.02 -0.04 7.03 6.74 3mvjE1 ASN 271 HD22 -0.27 0.07 0.05 -0.04 7.74 7.55 3mvjE1 LEU 272 H -0.13 0.42 -0.02 -0.55 8.37 8.10 3mvjE1 LEU 272 HA 0.13 0.07 0.63 -0.75 4.35 4.43 3mvjE1 LEU 272 HB2 -0.05 0.13 0.17 -0.04 1.64 1.85 3mvjE1 LEU 272 HB3 -0.01 -0.03 0.01 -0.04 1.64 1.57 3mvjE1 LEU 272 HG 0.23 0.16 0.02 -0.04 1.64 2.01 3mvjE1 LEU 272 HD13 0.18 -0.00 -0.08 -0.04 0.93 0.98 3mvjE1 LEU 272 HD23 0.08 -0.02 -0.15 -0.04 0.89 0.76 3mvjE1 LEU 273 H -0.11 0.80 -0.02 -0.55 8.37 8.49 3mvjE1 LEU 273 HA -0.85 0.07 0.59 -0.75 4.35 3.41 3mvjE1 LEU 273 HB2 -0.15 0.12 0.11 -0.04 1.64 1.68 3mvjE1 LEU 273 HB3 -0.48 -0.01 0.10 -0.04 1.64 1.21 3mvjE1 LEU 273 HG -0.29 -0.09 -0.03 -0.04 1.64 1.20 3mvjE1 LEU 273 HD13 -0.24 0.00 -0.09 -0.04 0.93 0.56 3mvjE1 LEU 273 HD23 -1.19 -0.00 -0.12 -0.04 0.89 -0.46 3mvjE1 GLN 274 H 0.23 0.32 -0.96 -0.55 8.47 7.51 3mvjE1 GLN 274 HA 0.18 0.14 0.69 -0.75 4.36 4.61 3mvjE1 GLN 274 HB2 0.09 0.17 -0.06 -0.04 2.15 2.30 3mvjE1 GLN 274 HB3 0.18 -0.04 -0.05 -0.04 2.02 2.08 3mvjE1 GLN 274 HG2 0.11 0.03 -0.47 -0.04 2.40 2.02 3mvjE1 GLN 274 HG3 0.14 -0.00 -0.34 -0.04 2.39 2.14 3mvjE1 GLN 274 HE21 0.06 -0.04 0.02 -0.04 6.97 6.96 3mvjE1 GLN 274 HE22 0.05 0.10 0.01 -0.04 7.69 7.80 3mvjE1 VAL 275 H 0.25 0.25 0.10 -0.55 8.24 8.29 3mvjE1 VAL 275 HA 0.15 0.05 0.18 -0.75 4.13 3.76 3mvjE1 VAL 275 HB 0.21 0.09 0.12 -0.04 2.12 2.50 3mvjE1 VAL 275 HG13 0.05 -0.02 -0.13 -0.04 0.97 0.83 3mvjE1 VAL 275 HG23 -0.07 0.02 0.02 -0.04 0.95 0.88 3mvjE1 ASP 276 H 0.10 0.10 -0.27 -0.55 8.40 7.78 3mvjE1 ASP 276 HA 0.01 0.12 0.79 -0.75 4.63 4.79 3mvjE1 ASP 276 HB2 0.03 0.08 0.03 -0.04 2.71 2.80 3mvjE1 ASP 276 HB3 0.06 0.02 0.09 -0.04 2.70 2.82 3mvjE1 LEU 277 H 0.00 0.20 0.11 -0.55 8.37 8.15 3mvjE1 LEU 277 HA 0.11 0.17 0.12 -0.75 4.35 4.00 3mvjE1 LEU 277 HB2 0.06 -0.05 0.07 -0.04 1.64 1.68 3mvjE1 LEU 277 HB3 0.01 0.04 0.09 -0.04 1.64 1.73 3mvjE1 LEU 277 HG 0.00 -0.04 0.02 -0.04 1.64 1.58 3mvjE1 LEU 277 HD13 -0.00 -0.01 -0.04 -0.04 0.93 0.83 3mvjE1 LEU 277 HD23 -0.06 0.02 0.08 -0.04 0.89 0.89 3mvjE1 THR 278 H 0.04 0.10 -0.28 -0.55 8.28 7.59 3mvjE1 THR 278 HA 0.05 0.18 0.59 -0.75 4.39 4.45 3mvjE1 THR 278 HB 0.03 0.02 0.14 -0.04 4.32 4.47 3mvjE1 THR 278 HG23 0.01 -0.01 0.00 -0.04 1.22 1.19 3mvjE1 LYS 279 H 0.09 0.33 -0.40 -0.55 8.42 7.89 3mvjE1 LYS 279 HA 0.10 0.09 0.65 -0.75 4.32 4.40 3mvjE1 LYS 279 HB2 0.08 0.09 0.01 -0.04 1.87 2.00 3mvjE1 LYS 279 HB3 0.08 -0.00 0.09 -0.04 1.79 1.92 3mvjE1 LYS 279 HG2 0.06 -0.02 0.02 -0.04 1.46 1.48 3mvjE1 LYS 279 HG3 0.06 0.04 -0.22 -0.04 1.46 1.30 3mvjE1 LYS 279 HD2 0.04 -0.01 -0.06 -0.04 1.69 1.62 3mvjE1 LYS 279 HD3 0.05 -0.03 -0.07 -0.04 1.68 1.59 3mvjE1 LYS 279 HE2 0.05 0.02 -0.00 -0.04 2.99 3.02 3mvjE1 LYS 279 HE3 0.05 -0.01 -0.00 -0.04 2.99 2.98 3mvjE1 ARG 280 H 0.13 0.20 -0.19 -0.55 8.46 8.05 3mvjE1 ARG 280 HA 0.18 0.28 0.63 -0.75 4.34 4.68 3mvjE1 ARG 280 HB2 0.22 0.11 0.02 -0.04 1.90 2.21 3mvjE1 ARG 280 HB3 0.20 -0.02 0.14 -0.04 1.80 2.08 3mvjE1 ARG 280 HG2 0.32 0.04 -0.12 -0.04 1.67 1.87 3mvjE1 ARG 280 HG3 0.28 0.13 0.16 -0.04 1.67 2.21 3mvjE1 ARG 280 HD2 0.38 -0.09 0.06 -0.04 3.22 3.53 3mvjE1 ARG 280 HD3 0.49 0.04 0.03 -0.04 3.22 3.73 3mvjE1 PHE 281 H 0.28 0.63 0.22 -0.55 8.34 8.91 3mvjE1 PHE 281 HA -0.07 -0.06 0.50 -0.75 4.62 4.24 3mvjE1 PHE 281 HB2 -0.03 0.10 -0.16 -0.04 3.15 3.02 3mvjE1 PHE 281 HB3 -0.14 -0.05 -0.19 -0.04 3.06 2.65 3mvjE1 PHE 281 HD2 -0.02 0.02 -0.16 -0.04 7.28 7.08 3mvjE1 PHE 281 HE2 0.10 0.05 -0.01 -0.04 7.38 7.47 3mvjE1 PHE 281 HZ 0.08 -0.02 -0.01 -0.04 7.32 7.33 3mvjE1 GLY 282 H -0.35 0.15 0.06 -0.55 8.43 7.75 3mvjE1 GLY 282 HA2 -1.04 -0.04 0.20 -0.51 4.01 2.62 3mvjE1 GLY 282 HA3 -1.35 0.21 0.74 -0.51 4.01 3.10 3mvjE1 ASN 283 H 0.04 0.59 -0.30 -0.55 8.53 8.31 3mvjE1 ASN 283 HA 0.11 0.14 0.77 -0.75 4.76 5.03 3mvjE1 ASN 283 HB2 0.25 -0.12 -0.07 -0.04 2.88 2.91 3mvjE1 ASN 283 HB3 0.14 0.24 0.11 -0.04 2.79 3.23 3mvjE1 ASN 283 HD21 0.05 -0.10 0.00 -0.04 7.03 6.94 3mvjE1 ASN 283 HD22 0.08 0.29 0.11 -0.04 7.74 8.17 3mvjE1 LEU 284 H -0.05 -0.06 -0.04 -0.55 8.37 7.66 3mvjE1 LEU 284 HA 0.01 0.29 0.79 -0.75 4.35 4.69 3mvjE1 LEU 284 HB2 -0.13 -0.13 0.00 -0.04 1.64 1.34 3mvjE1 LEU 284 HB3 -0.03 -0.08 0.13 -0.04 1.64 1.62 3mvjE1 LEU 284 HG 0.05 0.12 -0.25 -0.04 1.64 1.51 3mvjE1 LEU 284 HD13 0.06 0.01 -0.11 -0.04 0.93 0.84 3mvjE1 LEU 284 HD23 0.08 0.02 -0.27 -0.04 0.89 0.68 3mvjE1 LYS 285 H -0.02 0.19 0.13 -0.55 8.42 8.16 3mvjE1 LYS 285 HA -0.01 0.15 0.22 -0.75 4.32 3.92 3mvjE1 LYS 285 HB2 -0.01 0.06 0.10 -0.04 1.87 1.98 3mvjE1 LYS 285 HB3 -0.02 -0.02 0.14 -0.04 1.79 1.85 3mvjE1 LYS 285 HG2 -0.03 0.00 -0.47 -0.04 1.46 0.92 3mvjE1 LYS 285 HG3 -0.02 0.02 -0.02 -0.04 1.46 1.41 3mvjE1 LYS 285 HD2 -0.01 0.02 -0.00 -0.04 1.69 1.66 3mvjE1 LYS 285 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.59 3mvjE1 LYS 285 HE2 -0.01 0.00 -0.03 -0.04 2.99 2.91 3mvjE1 LYS 285 HE3 -0.02 -0.01 -0.08 -0.04 2.99 2.84 3mvjE1 ASN 286 H -0.08 0.03 -0.26 -0.55 8.53 7.67 3mvjE1 ASN 286 HA -0.06 0.21 0.67 -0.75 4.76 4.81 3mvjE1 ASN 286 HB2 -0.14 -0.02 -0.03 -0.04 2.88 2.65 3mvjE1 ASN 286 HB3 -0.13 -0.09 -0.01 -0.04 2.79 2.52 3mvjE1 ASN 286 HD21 -0.04 0.05 -0.05 -0.04 7.03 6.95 3mvjE1 ASN 286 HD22 -0.07 -0.03 -0.04 -0.04 7.74 7.56 3mvjE1 GLY 287 H -0.09 0.53 -0.44 -0.55 8.43 7.89 3mvjE1 GLY 287 HA2 -0.07 0.28 0.20 -0.51 4.01 3.90 3mvjE1 GLY 287 HA3 -0.05 0.03 0.31 -0.51 4.01 3.79 3mvjE1 VAL 288 H -0.09 0.24 0.26 -0.55 8.24 8.09 3mvjE1 VAL 288 HA -0.53 0.05 0.29 -0.75 4.13 3.19 3mvjE1 VAL 288 HB 0.04 0.08 0.15 -0.04 2.12 2.35 3mvjE1 VAL 288 HG13 -0.11 0.01 -0.02 -0.04 0.97 0.82 3mvjE1 VAL 288 HG23 -0.31 0.00 0.09 -0.04 0.95 0.69 3mvjE1 ASN 289 H -0.18 0.49 -0.19 -0.55 8.53 8.10 3mvjE1 ASN 289 HA -0.23 0.03 0.48 -0.75 4.76 4.29 3mvjE1 ASN 289 HB2 -0.13 0.15 0.06 -0.04 2.88 2.92 3mvjE1 ASN 289 HB3 -0.12 0.01 0.00 -0.04 2.79 2.64 3mvjE1 ASN 289 HD21 -0.09 -0.01 0.01 -0.04 7.03 6.90 3mvjE1 ASN 289 HD22 -0.09 0.09 0.05 -0.04 7.74 7.75 3mvjE1 ASP 290 H -0.31 0.29 -0.38 -0.55 8.40 7.45 3mvjE1 ASP 290 HA -0.27 0.11 0.43 -0.75 4.63 4.15 3mvjE1 ASP 290 HB2 -0.88 -0.02 0.00 -0.04 2.71 1.77 3mvjE1 ASP 290 HB3 -1.94 0.05 0.00 -0.04 2.70 0.77 3mvjE1 ILE 291 H -0.28 0.25 -0.42 -0.55 8.25 7.25 3mvjE1 ILE 291 HA 0.24 0.10 0.58 -0.75 4.18 4.35 3mvjE1 ILE 291 HB -0.32 0.15 0.17 -0.04 1.89 1.85 3mvjE1 ILE 291 HG12 0.06 0.05 -0.12 -0.04 1.49 1.43 3mvjE1 ILE 291 HG13 -0.23 -0.17 -0.18 -0.04 1.21 0.59 3mvjE1 ILE 291 HG23 0.07 0.00 -0.14 -0.04 0.93 0.82 3mvjE1 ILE 291 HD13 -0.84 0.03 -0.13 -0.04 0.88 -0.10 3mvjE1 LYS 292 H -0.26 0.49 0.15 -0.55 8.42 8.25 3mvjE1 LYS 292 HA -0.19 0.03 0.27 -0.75 4.32 3.68 3mvjE1 LYS 292 HB2 -0.41 -0.04 0.11 -0.04 1.87 1.48 3mvjE1 LYS 292 HB3 -0.81 0.01 -0.01 -0.04 1.79 0.94 3mvjE1 LYS 292 HG2 -2.28 -0.00 0.01 -0.04 1.46 -0.85 3mvjE1 LYS 292 HG3 -0.75 0.02 0.03 -0.04 1.46 0.72 3mvjE1 LYS 292 HD2 -0.46 -0.01 -0.08 -0.04 1.69 1.09 3mvjE1 LYS 292 HD3 -0.52 -0.03 -0.08 -0.04 1.68 1.02 3mvjE1 LYS 292 HE2 -1.48 -0.01 -0.02 -0.04 2.99 1.44 3mvjE1 LYS 292 HE3 -0.63 0.02 -0.05 -0.04 2.99 2.29 3mvjE1 ASN 293 H 0.02 0.40 -0.42 -0.55 8.53 7.98 3mvjE1 ASN 293 HA 0.18 0.12 0.58 -0.75 4.76 4.89 3mvjE1 ASN 293 HB2 0.02 0.25 0.05 -0.04 2.88 3.16 3mvjE1 ASN 293 HB3 0.06 -0.08 0.07 -0.04 2.79 2.80 3mvjE1 ASN 293 HD21 -0.03 -0.05 -0.03 -0.04 7.03 6.88 3mvjE1 ASN 293 HD22 -0.03 -0.02 -0.06 -0.04 7.74 7.59 3mvjE1 HIS 294 H 0.42 0.43 -0.46 -0.55 8.41 8.25 3mvjE1 HIS 294 HA 0.22 0.05 0.50 -0.75 4.63 4.65 3mvjE1 HIS 294 HB2 0.38 0.28 0.23 -0.04 3.26 4.11 3mvjE1 HIS 294 HB3 0.49 -0.01 0.08 -0.04 3.20 3.71 3mvjE1 HIS 294 HD2 0.28 0.09 0.04 -0.04 6.97 7.34 3mvjE1 HIS 294 HE1 0.02 0.26 0.15 -0.04 7.75 8.14 3mvjE1 LYS 295 H -0.66 0.14 0.18 -0.55 8.42 7.53 3mvjE1 LYS 295 HA 0.00 0.16 0.32 -0.75 4.32 4.05 3mvjE1 LYS 295 HB2 -0.25 -0.04 0.15 -0.04 1.87 1.69 3mvjE1 LYS 295 HB3 -0.05 -0.01 0.03 -0.04 1.79 1.73 3mvjE1 LYS 295 HG2 -0.04 0.02 0.05 -0.04 1.46 1.44 3mvjE1 LYS 295 HG3 -0.07 0.08 0.07 -0.04 1.46 1.50 3mvjE1 LYS 295 HD2 -0.08 -0.02 0.04 -0.04 1.69 1.58 3mvjE1 LYS 295 HD3 -0.05 0.04 0.03 -0.04 1.68 1.66 3mvjE1 LYS 295 HE2 -0.08 0.05 0.05 -0.04 2.99 2.97 3mvjE1 LYS 295 HE3 -0.34 -0.06 0.15 -0.04 2.99 2.70 3mvjE1 TRP 296 H 0.47 0.10 -0.19 -0.55 7.97 7.81 3mvjE1 TRP 296 HA -0.09 0.01 0.37 -0.75 4.62 4.16 3mvjE1 TRP 296 HB2 0.08 0.01 -0.08 -0.04 3.23 3.20 3mvjE1 TRP 296 HB3 -0.19 0.08 -0.09 -0.04 3.23 2.99 3mvjE1 TRP 296 HD1 -0.15 -0.14 -0.10 -0.04 7.22 6.80 3mvjE1 TRP 296 HE1 -0.23 -0.04 0.00 -0.04 10.20 9.89 3mvjE1 TRP 296 HE3 -1.55 0.04 -0.19 -0.04 7.59 5.85 3mvjE1 TRP 296 HZ2 -0.22 0.00 0.01 -0.04 7.44 7.19 3mvjE1 TRP 296 HZ3 -0.28 0.03 -0.11 -0.04 7.13 6.73 3mvjE1 TRP 296 HH2 -0.12 0.02 -0.33 -0.04 7.19 6.71 3mvjE1 PHE 297 H 0.39 0.40 -0.49 -0.55 8.34 8.09 3mvjE1 PHE 297 HA -0.22 0.11 0.73 -0.75 4.62 4.48 3mvjE1 PHE 297 HB2 0.40 0.25 0.02 -0.04 3.15 3.78 3mvjE1 PHE 297 HB3 0.18 -0.05 0.15 -0.04 3.06 3.31 3mvjE1 PHE 297 HD2 0.09 0.08 -0.04 -0.04 7.28 7.36 3mvjE1 PHE 297 HE2 0.27 0.02 -0.11 -0.04 7.38 7.51 3mvjE1 PHE 297 HZ 0.51 -0.00 -0.16 -0.04 7.32 7.62 3mvjE1 ALA 298 H 0.03 0.51 -0.33 -0.55 8.40 8.08 3mvjE1 ALA 298 HA 0.10 0.09 0.11 -0.75 4.34 3.88 3mvjE1 ALA 298 HB3 0.01 -0.02 0.09 -0.04 1.41 1.45 3mvjE1 THR 299 H -0.14 0.11 -0.48 -0.55 8.28 7.22 3mvjE1 THR 299 HA -0.09 0.16 0.62 -0.75 4.39 4.34 3mvjE1 THR 299 HB -0.13 -0.01 0.12 -0.04 4.32 4.25 3mvjE1 THR 299 HG23 -0.11 -0.01 -0.06 -0.04 1.22 1.00 3mvjE1 THR 300 H -0.18 0.66 -0.22 -0.55 8.28 7.99 3mvjE1 THR 300 HA -0.31 0.02 0.32 -0.75 4.39 3.66 3mvjE1 THR 300 HB -0.82 0.15 0.17 -0.04 4.32 3.78 3mvjE1 THR 300 HG23 -1.28 -0.05 -0.24 -0.04 1.22 -0.39 3mvjE1 ASP 301 H -0.19 0.20 0.13 -0.55 8.40 7.99 3mvjE1 ASP 301 HA -0.08 0.21 0.86 -0.75 4.63 4.87 3mvjE1 ASP 301 HB2 -0.05 0.16 0.09 -0.04 2.71 2.86 3mvjE1 ASP 301 HB3 -0.04 -0.02 0.20 -0.04 2.70 2.80 3mvjE1 TRP 302 H -0.04 0.43 0.02 -0.55 7.97 7.84 3mvjE1 TRP 302 HA 0.03 0.07 0.31 -0.75 4.62 4.27 3mvjE1 TRP 302 HB2 -0.01 -0.01 0.09 -0.04 3.23 3.26 3mvjE1 TRP 302 HB3 -0.01 0.01 -0.00 -0.04 3.23 3.19 3mvjE1 TRP 302 HD1 -0.00 0.00 0.05 -0.04 7.22 7.23 3mvjE1 TRP 302 HE1 0.00 0.36 0.09 -0.04 10.20 10.61 3mvjE1 TRP 302 HE3 -0.00 -0.04 0.02 -0.04 7.59 7.53 3mvjE1 TRP 302 HZ2 -0.58 0.11 0.05 -0.04 7.44 6.97 3mvjE1 TRP 302 HZ3 -0.13 0.13 0.11 -0.04 7.13 7.20 3mvjE1 TRP 302 HH2 -1.05 -0.01 -0.05 -0.04 7.19 6.03 3mvjE1 ILE 303 H 0.16 0.12 -0.17 -0.55 8.25 7.81 3mvjE1 ILE 303 HA 0.11 0.14 0.55 -0.75 4.18 4.22 3mvjE1 ILE 303 HB 0.07 -0.02 0.07 -0.04 1.89 1.97 3mvjE1 ILE 303 HG12 -0.02 0.05 0.03 -0.04 1.49 1.51 3mvjE1 ILE 303 HG13 0.06 -0.05 -0.03 -0.04 1.21 1.14 3mvjE1 ILE 303 HG23 0.04 0.02 -0.12 -0.04 0.93 0.83 3mvjE1 ILE 303 HD13 0.03 0.01 0.01 -0.04 0.88 0.89 3mvjE1 ALA 304 H 0.07 0.09 -0.25 -0.55 8.40 7.77 3mvjE1 ALA 304 HA 0.06 0.10 0.36 -0.75 4.34 4.11 3mvjE1 ALA 304 HB3 0.04 0.03 -0.01 -0.04 1.41 1.43 3mvjE1 ILE 305 H 0.11 0.47 -0.21 -0.55 8.25 8.07 3mvjE1 ILE 305 HA 0.25 0.05 0.54 -0.75 4.18 4.27 3mvjE1 ILE 305 HB 0.11 0.03 0.05 -0.04 1.89 2.04 3mvjE1 ILE 305 HG12 -0.07 0.06 -0.01 -0.04 1.49 1.43 3mvjE1 ILE 305 HG13 0.08 -0.06 -0.06 -0.04 1.21 1.13 3mvjE1 ILE 305 HG23 0.13 -0.00 -0.21 -0.04 0.93 0.81 3mvjE1 ILE 305 HD13 -0.22 -0.01 -0.13 -0.04 0.88 0.48 3mvjE1 TYR 306 H 0.28 0.40 -0.14 -0.55 8.29 8.27 3mvjE1 TYR 306 HA -0.01 0.02 0.41 -0.75 4.56 4.23 3mvjE1 TYR 306 HB2 0.00 -0.01 0.16 -0.04 3.06 3.16 3mvjE1 TYR 306 HB3 -0.05 0.11 0.18 -0.04 2.98 3.19 3mvjE1 TYR 306 HD2 -0.23 -0.01 -0.05 -0.04 7.15 6.82 3mvjE1 TYR 306 HE2 -0.35 -0.01 -0.00 -0.04 6.85 6.44 3mvjE1 GLN 307 H 0.08 0.29 -0.36 -0.55 8.47 7.93 3mvjE1 GLN 307 HA -0.27 0.11 0.42 -0.75 4.36 3.87 3mvjE1 GLN 307 HB2 0.03 -0.01 0.10 -0.04 2.15 2.22 3mvjE1 GLN 307 HB3 -0.03 -0.01 0.07 -0.04 2.02 2.00 3mvjE1 GLN 307 HG2 0.03 0.01 0.01 -0.04 2.40 2.40 3mvjE1 GLN 307 HG3 0.20 -0.02 -0.05 -0.04 2.39 2.48 3mvjE1 GLN 307 HE21 0.04 -0.05 -0.04 -0.04 6.97 6.88 3mvjE1 GLN 307 HE22 0.09 0.00 -0.02 -0.04 7.69 7.72 3mvjE1 ARG 308 H -0.06 0.37 -0.65 -0.55 8.46 7.56 3mvjE1 ARG 308 HA -0.18 0.02 0.35 -0.75 4.34 3.78 3mvjE1 ARG 308 HB2 -0.35 0.12 0.21 -0.04 1.90 1.84 3mvjE1 ARG 308 HB3 -0.93 -0.08 0.20 -0.04 1.80 0.95 3mvjE1 ARG 308 HG2 -0.71 -0.02 -0.01 -0.04 1.67 0.88 3mvjE1 ARG 308 HG3 -0.48 0.09 -0.32 -0.04 1.67 0.92 3mvjE1 ARG 308 HD2 -0.36 0.01 -0.04 -0.04 3.22 2.78 3mvjE1 ARG 308 HD3 -0.41 -0.07 0.01 -0.04 3.22 2.71 3mvjE1 LYS 309 H 0.05 0.39 -0.14 -0.55 8.42 8.16 3mvjE1 LYS 309 HA 0.03 0.28 0.93 -0.75 4.32 4.80 3mvjE1 LYS 309 HB2 0.01 -0.04 0.13 -0.04 1.87 1.93 3mvjE1 LYS 309 HB3 -0.01 0.07 -0.06 -0.04 1.79 1.75 3mvjE1 LYS 309 HG2 0.03 -0.00 0.03 -0.04 1.46 1.48 3mvjE1 LYS 309 HG3 0.03 -0.05 -0.08 -0.04 1.46 1.31 3mvjE1 LYS 309 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 3mvjE1 LYS 309 HD3 0.01 0.03 -0.03 -0.04 1.68 1.65 3mvjE1 LYS 309 HE2 0.02 -0.02 -0.04 -0.04 2.99 2.90 3mvjE1 LYS 309 HE3 0.01 0.01 -0.03 -0.04 2.99 2.93 3mvjE1 VAL 310 H 0.26 0.14 -0.24 -0.55 8.24 7.85 3mvjE1 VAL 310 HA 0.03 0.07 0.71 -0.75 4.13 4.19 3mvjE1 VAL 310 HB 0.30 0.01 -0.05 -0.04 2.12 2.34 3mvjE1 VAL 310 HG13 -0.07 0.04 -0.13 -0.04 0.97 0.77 3mvjE1 VAL 310 HG23 0.06 -0.03 -0.17 -0.04 0.95 0.77 3mvjE1 GLU 311 H -0.06 0.07 0.06 -0.55 8.60 8.13 3mvjE1 GLU 311 HA -0.03 0.12 0.57 -0.75 4.29 4.19 3mvjE1 GLU 311 HB2 -0.08 0.04 0.04 -0.04 2.09 2.05 3mvjE1 GLU 311 HB3 -0.06 -0.03 0.07 -0.04 1.99 1.94 3mvjE1 GLU 311 HG2 -0.11 -0.08 0.04 -0.04 2.34 2.15 3mvjE1 GLU 311 HG3 -0.18 0.07 -0.20 -0.04 2.34 1.99 3mvjE1 ALA 312 H -0.16 0.17 0.16 -0.55 8.40 8.02 3mvjE1 ALA 312 HA -1.33 0.06 0.29 -0.75 4.34 2.61 3mvjE1 ALA 312 HB3 -0.26 0.05 0.16 -0.04 1.41 1.32 3mvjE1 PRO 313 HA -0.23 0.09 0.47 -0.51 4.44 4.26 3mvjE1 PRO 313 HB2 -0.03 -0.04 0.05 -0.04 2.28 2.23 3mvjE1 PRO 313 HB3 -0.35 -0.02 0.07 -0.04 2.02 1.67 3mvjE1 PRO 313 HG2 -0.90 0.08 0.02 -0.04 2.03 1.19 3mvjE1 PRO 313 HG3 -0.96 -0.00 0.13 -0.04 2.03 1.15 3mvjE1 PRO 313 HD2 -1.34 0.16 0.24 -0.04 3.68 2.70 3mvjE1 PRO 313 HD3 -1.52 0.12 0.17 -0.04 3.65 2.38 3mvjE1 PHE 314 H -0.17 0.21 -0.52 -0.55 8.34 7.31 3mvjE1 PHE 314 HA -0.07 0.06 0.61 -0.75 4.62 4.46 3mvjE1 PHE 314 HB2 0.09 0.11 -0.28 -0.04 3.15 3.02 3mvjE1 PHE 314 HB3 -0.00 -0.05 -0.18 -0.04 3.06 2.79 3mvjE1 PHE 314 HD2 -0.04 0.00 -0.09 -0.04 7.28 7.11 3mvjE1 PHE 314 HE2 -0.49 0.01 -0.10 -0.04 7.38 6.76 3mvjE1 PHE 314 HZ -0.27 -0.01 -0.09 -0.04 7.32 6.91 3mvjE1 ILE 315 H -0.60 0.22 0.05 -0.55 8.25 7.38 3mvjE1 ILE 315 HA -0.42 0.17 0.62 -0.75 4.18 3.80 3mvjE1 ILE 315 HB -0.19 -0.09 0.01 -0.04 1.89 1.58 3mvjE1 ILE 315 HG12 -0.11 0.01 -0.32 -0.04 1.49 1.03 3mvjE1 ILE 315 HG13 -0.16 -0.10 -0.68 -0.04 1.21 0.22 3mvjE1 ILE 315 HG23 -0.12 0.04 -0.07 -0.04 0.93 0.73 3mvjE1 ILE 315 HD13 -0.07 -0.01 -0.06 -0.04 0.88 0.70 3mvjE1 PRO 316 HA -0.23 0.06 0.64 -0.51 4.44 4.41 3mvjE1 PRO 316 HB2 0.04 0.06 -0.00 -0.04 2.28 2.33 3mvjE1 PRO 316 HB3 -0.03 0.05 0.09 -0.04 2.02 2.09 3mvjE1 PRO 316 HG2 -0.07 -0.02 -0.04 -0.04 2.03 1.87 3mvjE1 PRO 316 HG3 -0.03 0.13 0.05 -0.04 2.03 2.14 3mvjE1 PRO 316 HD2 -0.24 0.13 0.15 -0.04 3.68 3.68 3mvjE1 PRO 316 HD3 -0.52 0.11 -0.04 -0.04 3.65 3.16 3mvjE1 LYS 317 H 0.03 0.08 0.12 -0.55 8.42 8.09 3mvjE1 LYS 317 HA 0.11 0.22 0.79 -0.75 4.32 4.69 3mvjE1 LYS 317 HB2 0.03 -0.01 0.08 -0.04 1.87 1.93 3mvjE1 LYS 317 HB3 0.05 0.02 0.01 -0.04 1.79 1.82 3mvjE1 LYS 317 HG2 0.00 0.01 0.05 -0.04 1.46 1.48 3mvjE1 LYS 317 HG3 0.11 -0.17 0.16 -0.04 1.46 1.52 3mvjE1 LYS 317 HD2 0.01 0.01 -0.04 -0.04 1.69 1.64 3mvjE1 LYS 317 HD3 0.03 -0.03 0.00 -0.04 1.68 1.64 3mvjE1 LYS 317 HE2 0.14 -0.05 -0.01 -0.04 2.99 3.03 3mvjE1 LYS 317 HE3 0.08 0.14 -0.12 -0.04 2.99 3.05 3mvjE1 PHE 318 H 0.39 0.11 0.15 -0.55 8.34 8.43 3mvjE1 PHE 318 HA 0.03 0.21 0.81 -0.75 4.62 4.92 3mvjE1 PHE 318 HB2 0.02 -0.03 0.11 -0.04 3.15 3.20 3mvjE1 PHE 318 HB3 0.00 0.06 -0.05 -0.04 3.06 3.03 3mvjE1 PHE 318 HD2 -0.00 0.06 0.03 -0.04 7.28 7.33 3mvjE1 PHE 318 HE2 -0.00 0.01 -0.01 -0.04 7.38 7.34 3mvjE1 PHE 318 HZ -0.00 0.01 -0.01 -0.04 7.32 7.27 3mvjE1 LYS 319 H 0.15 0.24 -0.09 -0.55 8.42 8.16 3mvjE1 LYS 319 HA -0.24 0.07 0.48 -0.75 4.32 3.88 3mvjE1 LYS 319 HB2 0.02 -0.10 -0.04 -0.04 1.87 1.72 3mvjE1 LYS 319 HB3 -0.02 0.02 0.06 -0.04 1.79 1.81 3mvjE1 LYS 319 HG2 -0.10 0.15 0.22 -0.04 1.46 1.69 3mvjE1 LYS 319 HG3 -0.01 -0.02 -0.20 -0.04 1.46 1.19 3mvjE1 LYS 319 HD2 -0.00 -0.04 -0.02 -0.04 1.69 1.59 3mvjE1 LYS 319 HD3 -0.04 -0.00 0.00 -0.04 1.68 1.60 3mvjE1 LYS 319 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.90 3mvjE1 LYS 319 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.91 3mvjE1 GLY 320 H -0.25 0.10 0.02 -0.55 8.43 7.75 3mvjE1 GLY 320 HA2 0.08 0.02 0.28 -0.51 4.01 3.87 3mvjE1 GLY 320 HA3 0.02 0.13 0.41 -0.51 4.01 4.05 3mvjE1 PRO 321 HA -0.00 0.02 0.80 -0.51 4.44 4.76 3mvjE1 PRO 321 HB2 -0.10 0.07 0.10 -0.04 2.28 2.30 3mvjE1 PRO 321 HB3 0.07 0.02 0.18 -0.04 2.02 2.25 3mvjE1 PRO 321 HG2 0.05 0.04 0.17 -0.04 2.03 2.25 3mvjE1 PRO 321 HG3 0.08 0.06 0.12 -0.04 2.03 2.25 3mvjE1 PRO 321 HD2 0.04 0.06 0.23 -0.04 3.68 3.98 3mvjE1 PRO 321 HD3 0.07 0.11 0.09 -0.04 3.65 3.87 3mvjE1 GLY 322 H 0.04 0.14 0.11 -0.55 8.43 8.19 3mvjE1 GLY 322 HA2 0.14 0.02 0.29 -0.51 4.01 3.95 3mvjE1 GLY 322 HA3 -0.56 -0.02 -0.02 -0.51 4.01 2.90 3mvjE1 ASP 323 H 0.12 0.05 0.07 -0.55 8.40 8.09 3mvjE1 ASP 323 HA 0.07 0.26 0.93 -0.75 4.63 5.13 3mvjE1 ASP 323 HB2 0.07 -0.08 0.18 -0.04 2.71 2.84 3mvjE1 ASP 323 HB3 0.05 0.16 0.06 -0.04 2.70 2.93 3mvjE1 THR 324 H 0.13 0.12 0.15 -0.55 8.28 8.13 3mvjE1 THR 324 HA 0.30 0.20 0.40 -0.75 4.39 4.53 3mvjE1 THR 324 HB 0.14 0.06 0.01 -0.04 4.32 4.49 3mvjE1 THR 324 HG23 0.07 0.01 -0.07 -0.04 1.22 1.20 3mvjE1 SER 325 H 0.16 0.05 -0.02 -0.55 8.46 8.10 3mvjE1 SER 325 HA 0.11 0.08 0.20 -0.75 4.49 4.12 3mvjE1 SER 325 HB2 0.10 0.07 0.00 -0.04 3.95 4.09 3mvjE1 SER 325 HB3 0.08 0.03 0.04 -0.04 3.93 4.04 3mvjE1 ASN 326 H 0.16 0.10 -0.19 -0.55 8.53 8.05 3mvjE1 ASN 326 HA -0.01 0.07 0.45 -0.75 4.76 4.52 3mvjE1 ASN 326 HB2 -0.05 0.19 -0.01 -0.04 2.88 2.97 3mvjE1 ASN 326 HB3 -0.20 -0.00 -0.20 -0.04 2.79 2.35 3mvjE1 ASN 326 HD21 0.10 0.03 -0.06 -0.04 7.03 7.06 3mvjE1 ASN 326 HD22 0.10 0.28 -0.03 -0.04 7.74 8.05 3mvjE1 PHE 327 H 0.27 0.65 -0.32 -0.55 8.34 8.38 3mvjE1 PHE 327 HA 0.11 0.04 0.97 -0.75 4.62 4.99 3mvjE1 PHE 327 HB2 0.15 0.11 0.12 -0.04 3.15 3.49 3mvjE1 PHE 327 HB3 0.18 0.03 0.11 -0.04 3.06 3.35 3mvjE1 PHE 327 HD2 0.19 0.02 0.02 -0.04 7.28 7.47 3mvjE1 PHE 327 HE2 0.15 0.02 -0.02 -0.04 7.38 7.48 3mvjE1 PHE 327 HZ 0.12 0.10 0.00 -0.04 7.32 7.50 3mvjE1 ASP 328 H 0.30 0.03 0.15 -0.55 8.40 8.32 3mvjE1 ASP 328 HA 0.01 0.15 0.55 -0.75 4.63 4.58 3mvjE1 ASP 328 HB2 -0.07 -0.02 0.07 -0.04 2.71 2.64 3mvjE1 ASP 328 HB3 -0.43 -0.02 0.07 -0.04 2.70 2.28 3mvjE1 ASP 329 H -0.21 0.17 0.14 -0.55 8.40 7.95 3mvjE1 ASP 329 HA 0.03 0.18 0.83 -0.75 4.63 4.92 3mvjE1 ASP 329 HB2 -0.05 -0.05 0.14 -0.04 2.71 2.71 3mvjE1 ASP 329 HB3 -0.01 0.03 -0.01 -0.04 2.70 2.67 3mvjE1 TYR 330 H 0.21 0.23 0.10 -0.55 8.29 8.27 3mvjE1 TYR 330 HA 0.03 0.17 0.86 -0.75 4.56 4.87 3mvjE1 TYR 330 HB2 0.03 0.02 -0.06 -0.04 3.06 3.01 3mvjE1 TYR 330 HB3 0.03 -0.02 0.07 -0.04 2.98 3.02 3mvjE1 TYR 330 HD2 0.05 0.14 -0.18 -0.04 7.15 7.11 3mvjE1 TYR 330 HE2 0.09 0.08 -0.17 -0.04 6.85 6.80 3mvjE1 GLU 331 H 0.16 0.10 0.12 -0.55 8.60 8.43 3mvjE1 GLU 331 HA 0.06 0.14 0.68 -0.75 4.29 4.42 3mvjE1 GLU 331 HB2 0.07 -0.01 0.13 -0.04 2.09 2.24 3mvjE1 GLU 331 HB3 0.05 -0.01 -0.05 -0.04 1.99 1.94 3mvjE1 GLU 331 HG2 0.04 0.02 0.04 -0.04 2.34 2.40 3mvjE1 GLU 331 HG3 0.04 0.02 -0.01 -0.04 2.34 2.34 3mvjE1 GLU 332 H 0.05 0.16 0.07 -0.55 8.60 8.34 3mvjE1 GLU 332 HA 0.05 0.14 0.62 -0.75 4.29 4.34 3mvjE1 GLU 332 HB2 0.03 -0.02 0.20 -0.04 2.09 2.26 3mvjE1 GLU 332 HB3 0.03 0.05 0.08 -0.04 1.99 2.11 3mvjE1 GLU 332 HG2 0.06 0.06 0.00 -0.04 2.34 2.42 3mvjE1 GLU 332 HG3 0.04 0.03 0.05 -0.04 2.34 2.42 3mvjE1 GLU 333 H 0.03 0.28 -0.08 -0.55 8.60 8.28 3mvjE1 GLU 333 HA 0.02 0.05 0.51 -0.75 4.29 4.12 3mvjE1 GLU 333 HB2 0.02 0.03 0.03 -0.04 2.09 2.12 3mvjE1 GLU 333 HB3 0.01 0.05 0.00 -0.04 1.99 2.02 3mvjE1 GLU 333 HG2 0.02 0.00 0.01 -0.04 2.34 2.33 3mvjE1 GLU 333 HG3 0.02 -0.04 -0.08 -0.04 2.34 2.20 3mvjE1 GLU 334 H 0.01 0.08 0.11 -0.55 8.60 8.26 3mvjE1 GLU 334 HA 0.02 0.16 0.50 -0.75 4.29 4.21 3mvjE1 GLU 334 HB2 0.01 0.04 -0.05 -0.04 2.09 2.06 3mvjE1 GLU 334 HB3 0.01 0.04 0.00 -0.04 1.99 2.00 3mvjE1 GLU 334 HG2 0.01 -0.06 0.08 -0.04 2.34 2.33 3mvjE1 GLU 334 HG3 0.01 -0.03 -0.25 -0.04 2.34 2.03 3mvjE1 ILE 335 H 0.02 0.17 0.08 -0.55 8.25 7.97 3mvjE1 ILE 335 HA 0.02 0.14 0.76 -0.75 4.18 4.34 3mvjE1 ILE 335 HB 0.05 -0.03 0.00 -0.04 1.89 1.87 3mvjE1 ILE 335 HG12 0.03 -0.05 0.09 -0.04 1.49 1.52 3mvjE1 ILE 335 HG13 0.05 0.01 -0.03 -0.04 1.21 1.21 3mvjE1 ILE 335 HG23 0.08 0.02 -0.12 -0.04 0.93 0.87 3mvjE1 ILE 335 HD13 0.04 0.02 -0.13 -0.04 0.88 0.76 3mvjE1 ARG 336 H 0.01 0.21 0.09 -0.55 8.46 8.21 3mvjE1 ARG 336 HA 0.02 0.19 0.93 -0.75 4.34 4.72 3mvjE1 ARG 336 HB2 0.01 0.04 0.04 -0.04 1.90 1.94 3mvjE1 ARG 336 HB3 0.01 0.02 -0.03 -0.04 1.80 1.76 3mvjE1 ARG 336 HG2 0.00 0.03 0.04 -0.04 1.67 1.71 3mvjE1 ARG 336 HG3 0.00 -0.05 -0.01 -0.04 1.67 1.57 3mvjE1 ARG 336 HD2 0.00 0.01 -0.02 -0.04 3.22 3.17 3mvjE1 ARG 336 HD3 0.00 -0.02 -0.03 -0.04 3.22 3.13 3mvjE1 VAL 337 H 0.02 0.27 0.05 -0.55 8.24 8.03 3mvjE1 VAL 337 HA 0.03 0.14 0.64 -0.75 4.13 4.19 3mvjE1 VAL 337 HB 0.02 0.06 0.08 -0.04 2.12 2.24 3mvjE1 VAL 337 HG13 0.02 -0.02 0.02 -0.04 0.97 0.95 3mvjE1 VAL 337 HG23 0.06 0.01 -0.19 -0.04 0.95 0.79 3mvjE1 ILE 339 HA 0.01 -0.04 0.17 -0.75 4.18 3.57 3mvjE1 ILE 339 HB 0.01 -0.02 0.13 -0.04 1.89 1.97 3mvjE1 ILE 339 HG12 0.01 -0.00 0.06 -0.04 1.49 1.51 3mvjE1 ILE 339 HG13 0.01 -0.01 0.09 -0.04 1.21 1.25 3mvjE1 ILE 339 HG23 0.01 -0.01 -0.09 -0.04 0.93 0.79 3mvjE1 ILE 339 HD13 0.01 0.00 0.17 -0.04 0.88 1.02 3mvjE1 ASN 340 H 0.01 0.19 0.17 -0.55 8.53 8.34 3mvjE1 ASN 340 HA 0.01 0.14 0.83 -0.75 4.76 4.98 3mvjE1 ASN 340 HB2 0.01 0.00 0.04 -0.04 2.88 2.89 3mvjE1 ASN 340 HB3 0.01 0.01 0.07 -0.04 2.79 2.84 3mvjE1 ASN 340 HD21 0.01 0.00 -0.02 -0.04 7.03 6.98 3mvjE1 ASN 340 HD22 0.01 0.01 0.03 -0.04 7.74 7.74 3mvjE1 GLU 341 H 0.02 0.11 0.17 -0.55 8.60 8.35 3mvjE1 GLU 341 HA 0.02 0.03 0.42 -0.75 4.29 4.00 3mvjE1 GLU 341 HB2 0.03 0.02 0.08 -0.04 2.09 2.17 3mvjE1 GLU 341 HB3 0.02 -0.00 0.15 -0.04 1.99 2.12 3mvjE1 GLU 341 HG2 0.03 -0.10 -0.38 -0.04 2.34 1.85 3mvjE1 GLU 341 HG3 0.03 -0.01 -0.04 -0.04 2.34 2.28 3mvjE1 LYS 342 H 0.01 0.43 0.35 -0.55 8.42 8.66 3mvjE1 LYS 342 HA 0.02 0.23 0.53 -0.75 4.32 4.35 3mvjE1 LYS 342 HB2 -0.01 0.34 0.34 -0.04 1.87 2.50 3mvjE1 LYS 342 HB3 0.00 -0.12 0.06 -0.04 1.79 1.69 3mvjE1 LYS 342 HG2 -0.01 -0.05 0.04 -0.04 1.46 1.40 3mvjE1 LYS 342 HG3 0.01 -0.05 0.03 -0.04 1.46 1.40 3mvjE1 LYS 342 HD2 0.01 -0.02 -0.10 -0.04 1.69 1.53 3mvjE1 LYS 342 HD3 0.01 0.09 -0.52 -0.04 1.68 1.22 3mvjE1 LYS 342 HE2 0.00 0.10 0.00 -0.04 2.99 3.06 3mvjE1 LYS 342 HE3 0.00 -0.07 -0.01 -0.04 2.99 2.88 3mvjE1 CYS 343 H 0.06 0.20 -0.06 -0.55 8.50 8.14 3mvjE1 CYS 343 HA 0.06 0.23 0.78 -0.75 4.58 4.91 3mvjE1 CYS 343 HB2 0.35 -0.00 0.10 -0.04 2.97 3.37 3mvjE1 CYS 343 HB3 0.14 -0.06 0.10 -0.04 2.97 3.11 3mvjE1 GLY 344 H 0.05 0.24 -0.17 -0.55 8.43 8.01 3mvjE1 GLY 344 HA2 0.08 0.12 0.14 -0.51 4.01 3.84 3mvjE1 GLY 344 HA3 0.05 0.08 0.23 -0.51 4.01 3.86 3mvjE1 LYS 345 H 0.03 0.07 -0.11 -0.55 8.42 7.85 3mvjE1 LYS 345 HA 0.01 0.12 0.34 -0.75 4.32 4.04 3mvjE1 LYS 345 HB2 -0.01 -0.04 0.08 -0.04 1.87 1.86 3mvjE1 LYS 345 HB3 -0.02 0.07 -0.00 -0.04 1.79 1.80 3mvjE1 LYS 345 HG2 0.00 0.06 0.01 -0.04 1.46 1.49 3mvjE1 LYS 345 HG3 0.01 -0.08 0.03 -0.04 1.46 1.38 3mvjE1 LYS 345 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.65 3mvjE1 LYS 345 HD3 -0.01 0.04 0.00 -0.04 1.68 1.67 3mvjE1 LYS 345 HE2 0.00 0.02 0.00 -0.04 2.99 2.97 3mvjE1 LYS 345 HE3 0.00 0.02 -0.00 -0.04 2.99 2.97 3mvjE1 GLU 346 H -0.04 0.06 -0.20 -0.55 8.60 7.87 3mvjE1 GLU 346 HA -0.19 0.07 0.21 -0.75 4.29 3.63 3mvjE1 GLU 346 HB2 -0.34 0.05 0.01 -0.04 2.09 1.76 3mvjE1 GLU 346 HB3 -0.54 0.00 0.03 -0.04 1.99 1.44 3mvjE1 GLU 346 HG2 -0.14 0.03 0.02 -0.04 2.34 2.21 3mvjE1 GLU 346 HG3 -0.12 -0.00 0.01 -0.04 2.34 2.19 3mvjE1 PHE 347 H 0.07 0.32 -0.46 -0.55 8.34 7.73 3mvjE1 PHE 347 HA 0.03 0.18 0.95 -0.75 4.62 5.03 3mvjE1 PHE 347 HB2 -0.04 0.09 -0.00 -0.04 3.15 3.16 3mvjE1 PHE 347 HB3 -0.04 -0.03 0.14 -0.04 3.06 3.09 3mvjE1 PHE 347 HD2 -0.04 0.10 -0.04 -0.04 7.28 7.26 3mvjE1 PHE 347 HE2 -0.04 0.01 -0.07 -0.04 7.38 7.24 3mvjE1 PHE 347 HZ -0.04 -0.05 -0.17 -0.04 7.32 7.01 3mvjE1 SER 348 H 0.04 0.46 -0.11 -0.55 8.46 8.31 3mvjE1 SER 348 HA 0.10 0.05 0.36 -0.75 4.49 4.25 3mvjE1 SER 348 HB2 0.04 -0.07 0.08 -0.04 3.95 3.96 3mvjE1 SER 348 HB3 0.03 0.09 0.19 -0.04 3.93 4.20 3mvjE1 GLU 349 H 0.07 0.03 -0.35 -0.55 8.60 7.80 3mvjE1 GLU 349 HA 0.03 0.16 0.59 -0.75 4.29 4.31 3mvjE1 GLU 349 HB2 0.01 -0.04 -0.00 -0.04 2.09 2.02 3mvjE1 GLU 349 HB3 -0.02 0.06 0.03 -0.04 1.99 2.01 3mvjE1 GLU 349 HG2 -0.02 0.05 -0.01 -0.04 2.34 2.31 3mvjE1 GLU 349 HG3 -0.01 -0.07 -0.07 -0.04 2.34 2.15 3mvjE1 PHE 350 H 0.28 0.20 -0.44 -0.55 8.34 7.83 3mvjE1 PHE 350 HA 0.03 0.12 0.22 -0.75 4.62 4.23 3mvjE1 PHE 350 HB2 0.17 -0.08 0.02 -0.04 3.15 3.22 3mvjE1 PHE 350 HB3 0.09 0.12 0.04 -0.04 3.06 3.27 3mvjE1 PHE 350 HD2 0.04 -0.01 -0.10 -0.04 7.28 7.17 3mvjE1 PHE 350 HE2 -0.06 0.03 -0.06 -0.04 7.38 7.26 3mvjE1 PHE 350 HZ -0.11 0.02 -0.16 -0.04 7.32 7.03