============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 48 rings ring int. center anis. iso. TYR 19 0.840 63.367 22.850 -59.847 -99.200 -91.000 HIS 20 0.900 69.369 17.863 -60.374 -99.200 -91.000 TRP 21 1.040 61.633 17.044 -63.322 -99.200 -91.000 TRP6 21 1.020 59.492 16.405 -64.121 -99.200 -91.000 TYR 23 0.840 57.941 11.208 -63.007 -99.200 -91.000 PHE 29 1.000 61.306 27.112 -64.119 -99.200 -91.000 TYR 62 0.840 43.163 33.627 -79.350 -99.200 -91.000 HIS 67 0.900 33.877 33.536 -74.083 -99.200 -91.000 HIS 71 0.900 32.341 41.743 -72.816 -99.200 -91.000 HIS 74 0.900 38.079 50.137 -64.898 -99.200 -91.000 PHE 84 1.000 34.499 27.738 -62.885 -99.200 -91.000 HIS 85 0.900 26.822 28.958 -65.214 -99.200 -91.000 TYR 88 0.840 37.007 25.870 -67.546 -99.200 -91.000 HIS 91 0.900 30.187 23.261 -72.446 -99.200 -91.000 PHE 102 1.000 38.500 31.680 -65.777 -99.200 -91.000 TRP 108 1.040 42.616 42.661 -60.543 -99.200 -91.000 TRP6 108 1.020 41.391 44.382 -59.470 -99.200 -91.000 HIS 120 0.900 51.145 48.777 -53.779 -99.200 -91.000 HIS 127 0.900 46.850 46.064 -44.924 -99.200 -91.000 TYR 133 0.840 59.554 38.426 -51.977 -99.200 -91.000 PHE 134 1.000 61.194 30.565 -50.829 -99.200 -91.000 TYR 135 0.840 69.655 31.624 -50.687 -99.200 -91.000 PHE 136 1.000 63.393 26.729 -54.639 -99.200 -91.000 HIS 153 0.900 74.069 33.244 -41.655 -99.200 -91.000 PHE 160 1.000 69.428 30.900 -44.801 -99.200 -91.000 TYR 161 0.840 60.411 26.261 -48.971 -99.200 -91.000 TRP 195 1.040 58.424 12.580 -45.154 -99.200 -91.000 TRP6 195 1.020 58.888 14.512 -43.878 -99.200 -91.000 HIS 198 0.900 54.756 4.764 -40.673 -99.200 -91.000 TYR 209 0.840 69.304 18.410 -37.360 -99.200 -91.000 PHE 213 1.000 56.673 27.238 -42.573 -99.200 -91.000 TRP 221 1.040 45.730 13.902 -54.100 -99.200 -91.000 TRP6 221 1.020 45.636 15.620 -55.727 -99.200 -91.000 HIS 227 0.900 46.342 10.843 -38.039 -99.200 -91.000 PHE 243 1.000 46.435 23.585 -56.402 -99.200 -91.000 TYR 246 0.840 33.786 27.234 -52.731 -99.200 -91.000 TYR 249 0.840 34.289 27.643 -44.435 -99.200 -91.000 HIS 287 0.900 53.199 26.906 -53.930 -99.200 -91.000 PHE 290 1.000 58.517 24.521 -60.561 -99.200 -91.000 HIS 300 0.900 56.695 43.700 -54.213 -99.200 -91.000 HIS 301 0.900 52.291 45.764 -57.351 -99.200 -91.000 TRP 316 1.040 63.395 37.222 -59.449 -99.200 -91.000 TRP6 316 1.020 65.313 38.101 -60.533 -99.200 -91.000 TRP 335 1.040 63.353 42.485 -45.308 -99.200 -91.000 TRP6 335 1.020 61.187 42.163 -44.416 -99.200 -91.000 PHE 339 1.000 58.858 45.479 -56.990 -99.200 -91.000 PHE 346 1.000 54.792 43.137 -65.753 -99.200 -91.000 TYR 360 0.840 54.946 27.097 -78.278 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2pgwE1 VAL 4 HA 0.00 -0.03 0.12 -0.75 4.13 3.47 2pgwE1 VAL 4 HB 0.02 0.05 0.04 -0.04 2.12 2.20 2pgwE1 VAL 4 HG13 0.07 -0.01 -0.09 -0.04 0.97 0.90 2pgwE1 VAL 4 HG23 0.01 -0.02 0.03 -0.04 0.95 0.92 2pgwE1 LYS 5 H 0.01 0.20 0.00 -0.55 8.42 8.07 2pgwE1 LYS 5 HA 0.01 -0.06 0.24 -0.75 4.32 3.75 2pgwE1 LYS 5 HB2 -0.04 0.12 -0.52 -0.04 1.87 1.39 2pgwE1 LYS 5 HB3 -0.01 -0.15 -0.32 -0.04 1.79 1.28 2pgwE1 LYS 5 HG2 -0.01 -0.03 -0.00 -0.04 1.46 1.38 2pgwE1 LYS 5 HG3 -0.03 0.01 -0.03 -0.04 1.46 1.36 2pgwE1 LYS 5 HD2 -0.05 0.16 0.03 -0.04 1.69 1.79 2pgwE1 LYS 5 HD3 -0.01 -0.08 0.01 -0.04 1.68 1.55 2pgwE1 LYS 5 HE2 -0.02 -0.04 0.02 -0.04 2.99 2.90 2pgwE1 LYS 5 HE3 -0.02 -0.00 0.00 -0.04 2.99 2.93 2pgwE1 ILE 6 H -0.00 0.08 0.18 -0.55 8.25 7.96 2pgwE1 ILE 6 HA -0.01 -0.10 0.53 -0.75 4.18 3.85 2pgwE1 ILE 6 HB 0.03 0.08 -0.00 -0.04 1.89 1.96 2pgwE1 ILE 6 HG12 -0.02 -0.05 -0.07 -0.04 1.49 1.30 2pgwE1 ILE 6 HG13 -0.01 0.00 0.08 -0.04 1.21 1.24 2pgwE1 ILE 6 HG23 0.01 0.00 -0.28 -0.04 0.93 0.62 2pgwE1 ILE 6 HD13 -0.00 0.01 -0.18 -0.04 0.88 0.66 2pgwE1 SER 7 H -0.00 0.43 0.33 -0.55 8.46 8.67 2pgwE1 SER 7 HA -0.00 0.21 0.97 -0.75 4.49 4.91 2pgwE1 SER 7 HB2 -0.00 -0.03 0.01 -0.04 3.95 3.90 2pgwE1 SER 7 HB3 -0.00 -0.03 -0.05 -0.04 3.93 3.81 2pgwE1 ASN 8 H 0.01 0.44 0.26 -0.55 8.53 8.69 2pgwE1 ASN 8 HA 0.02 0.18 0.71 -0.75 4.76 4.92 2pgwE1 ASN 8 HB2 0.02 -0.08 -0.06 -0.04 2.88 2.73 2pgwE1 ASN 8 HB3 0.04 0.02 0.05 -0.04 2.79 2.85 2pgwE1 ASN 8 HD21 0.01 0.02 -0.15 -0.04 7.03 6.86 2pgwE1 ASN 8 HD22 0.01 -0.04 -0.19 -0.04 7.74 7.48 2pgwE1 VAL 9 H 0.06 0.31 0.22 -0.55 8.24 8.28 2pgwE1 VAL 9 HA 0.05 0.31 0.97 -0.75 4.13 4.72 2pgwE1 VAL 9 HB 0.05 0.00 -0.01 -0.04 2.12 2.13 2pgwE1 VAL 9 HG13 0.02 0.02 -0.23 -0.04 0.97 0.73 2pgwE1 VAL 9 HG23 -0.01 -0.02 -0.23 -0.04 0.95 0.64 2pgwE1 ARG 10 H 0.08 0.56 0.32 -0.55 8.46 8.87 2pgwE1 ARG 10 HA 0.16 0.13 0.72 -0.75 4.34 4.60 2pgwE1 ARG 10 HB2 0.02 0.04 0.02 -0.04 1.90 1.93 2pgwE1 ARG 10 HB3 0.06 0.07 -0.17 -0.04 1.80 1.72 2pgwE1 ARG 10 HG2 0.04 0.01 -0.01 -0.04 1.67 1.68 2pgwE1 ARG 10 HG3 0.03 -0.05 -0.16 -0.04 1.67 1.45 2pgwE1 ARG 10 HD2 0.02 -0.03 -0.11 -0.04 3.22 3.06 2pgwE1 ARG 10 HD3 0.02 0.03 -0.10 -0.04 3.22 3.13 2pgwE1 VAL 11 H 0.00 0.20 0.16 -0.55 8.24 8.05 2pgwE1 VAL 11 HA 0.03 0.38 0.99 -0.75 4.13 4.78 2pgwE1 VAL 11 HB -0.03 -0.03 0.12 -0.04 2.12 2.14 2pgwE1 VAL 11 HG13 -0.03 0.02 -0.12 -0.04 0.97 0.81 2pgwE1 VAL 11 HG23 0.18 0.01 -0.15 -0.04 0.95 0.95 2pgwE1 ARG 12 H -0.03 0.46 0.10 -0.55 8.46 8.44 2pgwE1 ARG 12 HA -0.07 0.26 0.96 -0.75 4.34 4.74 2pgwE1 ARG 12 HB2 -0.02 -0.11 0.12 -0.04 1.90 1.84 2pgwE1 ARG 12 HB3 -0.02 0.04 -0.02 -0.04 1.80 1.75 2pgwE1 ARG 12 HG2 -0.01 0.09 -0.24 -0.04 1.67 1.47 2pgwE1 ARG 12 HG3 -0.00 -0.03 -0.48 -0.04 1.67 1.12 2pgwE1 ARG 12 HD2 0.01 0.02 -0.14 -0.04 3.22 3.06 2pgwE1 ARG 12 HD3 0.01 -0.05 -0.11 -0.04 3.22 3.02 2pgwE1 PRO 13 HA -0.24 0.09 0.70 -0.51 4.44 4.49 2pgwE1 PRO 13 HB2 -1.59 0.02 0.05 -0.04 2.28 0.72 2pgwE1 PRO 13 HB3 -0.86 -0.00 0.00 -0.04 2.02 1.12 2pgwE1 PRO 13 HG2 -0.38 0.04 0.01 -0.04 2.03 1.66 2pgwE1 PRO 13 HG3 -0.26 0.01 -0.03 -0.04 2.03 1.71 2pgwE1 PRO 13 HD2 -0.18 0.11 0.18 -0.04 3.68 3.75 2pgwE1 PRO 13 HD3 -0.14 0.25 -0.19 -0.04 3.65 3.53 2pgwE1 LEU 14 H -0.11 0.71 0.48 -0.55 8.37 8.90 2pgwE1 LEU 14 HA 0.01 0.29 0.77 -0.75 4.35 4.66 2pgwE1 LEU 14 HB2 -0.00 -0.12 0.02 -0.04 1.64 1.49 2pgwE1 LEU 14 HB3 0.01 -0.02 -0.01 -0.04 1.64 1.58 2pgwE1 LEU 14 HG -0.04 0.15 -0.10 -0.04 1.64 1.62 2pgwE1 LEU 14 HD13 -0.01 -0.04 -0.04 -0.04 0.93 0.81 2pgwE1 LEU 14 HD23 -0.01 0.05 -0.21 -0.04 0.89 0.69 2pgwE1 VAL 15 H 0.06 0.42 0.23 -0.55 8.24 8.40 2pgwE1 VAL 15 HA 0.07 0.19 0.90 -0.75 4.13 4.54 2pgwE1 VAL 15 HB 0.08 -0.03 -0.04 -0.04 2.12 2.10 2pgwE1 VAL 15 HG13 0.04 0.00 -0.19 -0.04 0.97 0.78 2pgwE1 VAL 15 HG23 0.17 -0.00 -0.23 -0.04 0.95 0.84 2pgwE1 LEU 16 H 0.05 0.84 0.27 -0.55 8.37 8.99 2pgwE1 LEU 16 HA 0.01 0.26 1.04 -0.75 4.35 4.91 2pgwE1 LEU 16 HB2 0.05 -0.09 0.02 -0.04 1.64 1.58 2pgwE1 LEU 16 HB3 0.02 0.07 0.00 -0.04 1.64 1.69 2pgwE1 LEU 16 HG 0.04 -0.08 -0.36 -0.04 1.64 1.21 2pgwE1 LEU 16 HD13 0.05 -0.02 -0.13 -0.04 0.93 0.79 2pgwE1 LEU 16 HD23 0.02 0.08 -0.13 -0.04 0.89 0.83 2pgwE1 PRO 17 HA -0.08 0.18 0.68 -0.51 4.44 4.71 2pgwE1 PRO 17 HB2 -0.04 -0.03 0.04 -0.04 2.28 2.21 2pgwE1 PRO 17 HB3 -0.04 0.12 0.14 -0.04 2.02 2.20 2pgwE1 PRO 17 HG2 -0.01 0.04 0.08 -0.04 2.03 2.09 2pgwE1 PRO 17 HG3 -0.02 0.05 0.05 -0.04 2.03 2.07 2pgwE1 PRO 17 HD2 -0.01 0.06 0.22 -0.04 3.68 3.92 2pgwE1 PRO 17 HD3 -0.00 0.24 0.22 -0.04 3.65 4.07 2pgwE1 LEU 18 H -0.14 0.54 0.17 -0.55 8.37 8.39 2pgwE1 LEU 18 HA -0.24 0.07 0.79 -0.75 4.35 4.22 2pgwE1 LEU 18 HB2 -0.18 0.02 -0.12 -0.04 1.64 1.33 2pgwE1 LEU 18 HB3 -0.23 0.07 0.08 -0.04 1.64 1.52 2pgwE1 LEU 18 HG -0.51 -0.15 -0.37 -0.04 1.64 0.57 2pgwE1 LEU 18 HD13 -0.43 0.02 -0.20 -0.04 0.93 0.29 2pgwE1 LEU 18 HD23 -1.52 -0.00 -0.24 -0.04 0.89 -0.91 2pgwE1 LYS 19 H -0.12 0.62 0.18 -0.55 8.42 8.54 2pgwE1 LYS 19 HA -0.05 0.02 0.41 -0.75 4.32 3.95 2pgwE1 LYS 19 HB2 -0.06 0.01 0.06 -0.04 1.87 1.84 2pgwE1 LYS 19 HB3 -0.04 -0.04 0.01 -0.04 1.79 1.68 2pgwE1 LYS 19 HG2 -0.05 -0.04 -0.02 -0.04 1.46 1.30 2pgwE1 LYS 19 HG3 -0.09 0.03 -0.53 -0.04 1.46 0.83 2pgwE1 LYS 19 HD2 -0.10 0.05 0.01 -0.04 1.69 1.61 2pgwE1 LYS 19 HD3 -0.06 -0.10 -0.01 -0.04 1.68 1.48 2pgwE1 LYS 19 HE2 -0.07 -0.06 0.02 -0.04 2.99 2.84 2pgwE1 LYS 19 HE3 -0.16 0.21 -0.09 -0.04 2.99 2.91 2pgwE1 GLN 20 H -0.05 0.19 -0.13 -0.55 8.47 7.93 2pgwE1 GLN 20 HA -0.01 0.14 0.50 -0.75 4.36 4.24 2pgwE1 GLN 20 HB2 0.02 -0.02 0.11 -0.04 2.15 2.22 2pgwE1 GLN 20 HB3 -0.00 0.06 -0.25 -0.04 2.02 1.78 2pgwE1 GLN 20 HG2 0.02 -0.07 -0.11 -0.04 2.40 2.20 2pgwE1 GLN 20 HG3 0.05 0.18 -0.34 -0.04 2.39 2.23 2pgwE1 GLN 20 HE21 -0.00 -0.08 -0.06 -0.04 6.97 6.78 2pgwE1 GLN 20 HE22 0.04 0.12 -0.05 -0.04 7.69 7.77 2pgwE1 PRO 21 HA -0.00 0.15 0.45 -0.51 4.44 4.53 2pgwE1 PRO 21 HB2 -0.13 -0.02 -0.10 -0.04 2.28 1.99 2pgwE1 PRO 21 HB3 -0.03 0.01 0.02 -0.04 2.02 1.98 2pgwE1 PRO 21 HG2 0.13 -0.01 0.07 -0.04 2.03 2.19 2pgwE1 PRO 21 HG3 0.05 0.03 0.05 -0.04 2.03 2.11 2pgwE1 PRO 21 HD2 0.03 0.10 0.20 -0.04 3.68 3.97 2pgwE1 PRO 21 HD3 0.01 0.14 0.13 -0.04 3.65 3.88 2pgwE1 TYR 22 H 0.09 0.78 0.39 -0.55 8.29 9.00 2pgwE1 TYR 22 HA 0.11 0.12 0.84 -0.75 4.56 4.89 2pgwE1 TYR 22 HB2 -0.06 0.05 0.09 -0.04 3.06 3.10 2pgwE1 TYR 22 HB3 -0.08 -0.10 0.21 -0.04 2.98 2.98 2pgwE1 TYR 22 HD2 0.03 -0.04 -0.14 -0.04 7.15 6.96 2pgwE1 TYR 22 HE2 0.36 -0.02 -0.06 -0.04 6.85 7.09 2pgwE1 HIS 23 H 0.02 0.16 0.11 -0.55 8.41 8.16 2pgwE1 HIS 23 HA 0.15 0.18 0.75 -0.75 4.63 4.96 2pgwE1 HIS 23 HB2 -0.12 -0.03 0.10 -0.04 3.26 3.18 2pgwE1 HIS 23 HB3 -0.03 0.07 -0.01 -0.04 3.20 3.19 2pgwE1 HIS 23 HD2 -0.02 0.02 -0.06 -0.04 6.97 6.87 2pgwE1 HIS 23 HE1 -0.01 0.03 -0.07 -0.04 7.75 7.65 2pgwE1 TRP 24 H 0.35 0.73 0.29 -0.55 7.97 8.80 2pgwE1 TRP 24 HA 0.05 0.18 0.67 -0.75 4.62 4.76 2pgwE1 TRP 24 HB2 0.15 -0.12 0.11 -0.04 3.23 3.33 2pgwE1 TRP 24 HB3 0.21 0.08 -0.18 -0.04 3.23 3.30 2pgwE1 TRP 24 HD1 0.05 0.15 -0.20 -0.04 7.22 7.17 2pgwE1 TRP 24 HE1 0.05 0.08 -0.56 -0.04 10.20 9.73 2pgwE1 TRP 24 HE3 0.22 -0.00 -0.01 -0.04 7.59 7.75 2pgwE1 TRP 24 HZ2 0.07 0.04 -0.03 -0.04 7.44 7.49 2pgwE1 TRP 24 HZ3 0.17 0.01 -0.01 -0.04 7.13 7.25 2pgwE1 TRP 24 HH2 0.02 0.00 -0.00 -0.04 7.19 7.17 2pgwE1 SER 25 H 0.25 0.16 0.11 -0.55 8.46 8.43 2pgwE1 SER 25 HA -0.22 0.09 0.38 -0.75 4.49 3.98 2pgwE1 SER 25 HB2 -0.01 0.04 0.14 -0.04 3.95 4.08 2pgwE1 SER 25 HB3 -0.11 -0.03 0.08 -0.04 3.93 3.82 2pgwE1 TYR 26 H -1.48 0.03 -0.40 -0.55 8.29 5.89 2pgwE1 TYR 26 HA -0.56 0.22 0.95 -0.75 4.56 4.42 2pgwE1 TYR 26 HB2 -2.57 -0.03 0.09 -0.04 3.06 0.50 2pgwE1 TYR 26 HB3 -0.70 0.02 0.13 -0.04 2.98 2.39 2pgwE1 TYR 26 HD2 -0.32 -0.02 -0.03 -0.04 7.15 6.75 2pgwE1 TYR 26 HE2 -0.03 -0.00 -0.03 -0.04 6.85 6.76 2pgwE1 GLY 27 H -0.41 0.31 -0.18 -0.55 8.43 7.61 2pgwE1 GLY 27 HA2 -0.13 0.01 0.30 -0.51 4.01 3.68 2pgwE1 GLY 27 HA3 -0.11 0.08 0.63 -0.51 4.01 4.10 2pgwE1 ILE 28 H 0.09 0.18 0.21 -0.55 8.25 8.18 2pgwE1 ILE 28 HA 0.14 0.28 0.96 -0.75 4.18 4.81 2pgwE1 ILE 28 HB -0.03 -0.02 0.05 -0.04 1.89 1.84 2pgwE1 ILE 28 HG12 -0.86 0.04 -0.22 -0.04 1.49 0.41 2pgwE1 ILE 28 HG13 -0.25 -0.07 -0.35 -0.04 1.21 0.51 2pgwE1 ILE 28 HG23 -0.05 -0.03 -0.28 -0.04 0.93 0.52 2pgwE1 ILE 28 HD13 -0.17 -0.00 -0.08 -0.04 0.88 0.59 2pgwE1 ARG 29 H 0.16 0.67 0.30 -0.55 8.46 9.04 2pgwE1 ARG 29 HA 0.06 0.13 0.86 -0.75 4.34 4.64 2pgwE1 ARG 29 HB2 -0.40 0.02 -0.01 -0.04 1.90 1.47 2pgwE1 ARG 29 HB3 -0.02 0.00 0.19 -0.04 1.80 1.94 2pgwE1 ARG 29 HG2 -0.12 -0.05 -0.03 -0.04 1.67 1.43 2pgwE1 ARG 29 HG3 -0.19 0.01 0.10 -0.04 1.67 1.55 2pgwE1 ARG 29 HD2 -0.28 -0.03 -0.03 -0.04 3.22 2.83 2pgwE1 ARG 29 HD3 -0.27 0.01 0.04 -0.04 3.22 2.96 2pgwE1 GLU 30 H -0.01 0.20 0.13 -0.55 8.60 8.38 2pgwE1 GLU 30 HA -0.06 0.25 1.00 -0.75 4.29 4.72 2pgwE1 GLU 30 HB2 -0.01 0.02 0.04 -0.04 2.09 2.11 2pgwE1 GLU 30 HB3 -0.03 0.03 0.15 -0.04 1.99 2.10 2pgwE1 GLU 30 HG2 -0.02 0.02 -0.15 -0.04 2.34 2.15 2pgwE1 GLU 30 HG3 -0.00 -0.05 -0.33 -0.04 2.34 1.92 2pgwE1 SER 31 H -0.11 0.22 -0.01 -0.55 8.46 8.02 2pgwE1 SER 31 HA -0.22 0.08 0.51 -0.75 4.49 4.11 2pgwE1 SER 31 HB2 -0.04 0.04 -0.44 -0.04 3.95 3.47 2pgwE1 SER 31 HB3 -0.04 0.06 -0.40 -0.04 3.93 3.50 2pgwE1 PHE 32 H -0.03 0.69 0.27 -0.55 8.34 8.71 2pgwE1 PHE 32 HA -0.12 0.15 0.89 -0.75 4.62 4.79 2pgwE1 PHE 32 HB2 -0.04 -0.02 -0.05 -0.04 3.15 3.01 2pgwE1 PHE 32 HB3 -0.03 0.10 -0.02 -0.04 3.06 3.07 2pgwE1 PHE 32 HD2 -0.14 0.10 -0.17 -0.04 7.28 7.02 2pgwE1 PHE 32 HE2 -0.42 0.01 -0.10 -0.04 7.38 6.82 2pgwE1 PHE 32 HZ -0.28 0.03 -0.09 -0.04 7.32 6.94 2pgwE1 ALA 33 H 0.06 0.25 0.21 -0.55 8.40 8.39 2pgwE1 ALA 33 HA 0.05 0.26 0.95 -0.75 4.34 4.84 2pgwE1 ALA 33 HB3 0.04 -0.00 0.05 -0.04 1.41 1.45 2pgwE1 VAL 34 H -0.00 0.41 0.26 -0.55 8.24 8.36 2pgwE1 VAL 34 HA -0.02 0.28 0.91 -0.75 4.13 4.54 2pgwE1 VAL 34 HB -0.02 -0.00 -0.01 -0.04 2.12 2.05 2pgwE1 VAL 34 HG13 -0.01 -0.04 -0.20 -0.04 0.97 0.68 2pgwE1 VAL 34 HG23 -0.00 -0.03 -0.13 -0.04 0.95 0.75 2pgwE1 ASN 35 H -0.03 0.56 0.21 -0.55 8.53 8.72 2pgwE1 ASN 35 HA -0.08 0.15 0.90 -0.75 4.76 4.97 2pgwE1 ASN 35 HB2 -0.03 0.03 0.09 -0.04 2.88 2.93 2pgwE1 ASN 35 HB3 -0.04 0.07 -0.03 -0.04 2.79 2.76 2pgwE1 ASN 35 HD21 -0.04 0.15 -0.02 -0.04 7.03 7.07 2pgwE1 ASN 35 HD22 -0.02 0.07 -0.25 -0.04 7.74 7.50 2pgwE1 LEU 36 H -0.04 0.52 0.14 -0.55 8.37 8.45 2pgwE1 LEU 36 HA 0.00 0.11 0.73 -0.75 4.35 4.45 2pgwE1 LEU 36 HB2 -0.01 -0.04 0.13 -0.04 1.64 1.69 2pgwE1 LEU 36 HB3 0.02 0.05 0.07 -0.04 1.64 1.74 2pgwE1 LEU 36 HG -0.02 0.08 0.04 -0.04 1.64 1.70 2pgwE1 LEU 36 HD13 0.00 -0.01 -0.04 -0.04 0.93 0.84 2pgwE1 LEU 36 HD23 -0.02 -0.03 -0.07 -0.04 0.89 0.73 2pgwE1 ILE 37 H 0.04 0.59 0.24 -0.55 8.25 8.58 2pgwE1 ILE 37 HA 0.05 0.27 0.90 -0.75 4.18 4.65 2pgwE1 ILE 37 HB 0.05 0.02 -0.18 -0.04 1.89 1.73 2pgwE1 ILE 37 HG12 0.06 -0.01 -0.20 -0.04 1.49 1.30 2pgwE1 ILE 37 HG13 0.06 -0.00 -0.43 -0.04 1.21 0.79 2pgwE1 ILE 37 HG23 0.06 -0.04 -0.30 -0.04 0.93 0.61 2pgwE1 ILE 37 HD13 0.07 0.02 -0.13 -0.04 0.88 0.80 2pgwE1 GLU 38 H 0.05 0.61 0.29 -0.55 8.60 9.01 2pgwE1 GLU 38 HA 0.05 0.34 1.08 -0.75 4.29 5.01 2pgwE1 GLU 38 HB2 0.04 -0.06 0.08 -0.04 2.09 2.11 2pgwE1 GLU 38 HB3 0.04 0.02 -0.02 -0.04 1.99 1.99 2pgwE1 GLU 38 HG2 0.05 0.00 -0.14 -0.04 2.34 2.22 2pgwE1 GLU 38 HG3 0.04 -0.00 -0.13 -0.04 2.34 2.21 2pgwE1 ILE 39 H 0.03 0.68 0.33 -0.55 8.25 8.74 2pgwE1 ILE 39 HA 0.03 0.23 1.09 -0.75 4.18 4.77 2pgwE1 ILE 39 HB -0.00 -0.05 0.21 -0.04 1.89 2.01 2pgwE1 ILE 39 HG12 0.03 0.03 -0.10 -0.04 1.49 1.41 2pgwE1 ILE 39 HG13 0.04 -0.07 -0.38 -0.04 1.21 0.76 2pgwE1 ILE 39 HG23 -0.01 0.00 -0.12 -0.04 0.93 0.76 2pgwE1 ILE 39 HD13 0.02 -0.01 -0.05 -0.04 0.88 0.80 2pgwE1 GLU 40 H 0.02 0.66 0.25 -0.55 8.60 8.98 2pgwE1 GLU 40 HA -0.00 0.23 1.01 -0.75 4.29 4.77 2pgwE1 GLU 40 HB2 0.01 -0.04 -0.05 -0.04 2.09 1.97 2pgwE1 GLU 40 HB3 0.01 -0.07 0.09 -0.04 1.99 1.98 2pgwE1 GLU 40 HG2 0.00 0.04 -0.27 -0.04 2.34 2.07 2pgwE1 GLU 40 HG3 0.00 0.09 -0.12 -0.04 2.34 2.28 2pgwE1 ALA 41 H -0.01 0.86 0.34 -0.55 8.40 9.04 2pgwE1 ALA 41 HA -0.01 0.08 0.74 -0.75 4.34 4.40 2pgwE1 ALA 41 HB3 -0.02 0.01 0.12 -0.04 1.41 1.49 2pgwE1 ASP 42 H -0.01 0.56 0.07 -0.55 8.40 8.47 2pgwE1 ASP 42 HA -0.00 0.08 0.41 -0.75 4.63 4.36 2pgwE1 ASP 42 HB2 -0.01 -0.03 0.10 -0.04 2.71 2.73 2pgwE1 ASP 42 HB3 -0.01 0.11 0.01 -0.04 2.70 2.77 2pgwE1 ASP 43 H -0.01 0.01 -0.52 -0.55 8.40 7.33 2pgwE1 ASP 43 HA -0.00 0.22 0.74 -0.75 4.63 4.83 2pgwE1 ASP 43 HB2 -0.00 0.05 0.13 -0.04 2.71 2.84 2pgwE1 ASP 43 HB3 -0.00 0.02 0.03 -0.04 2.70 2.70 2pgwE1 GLY 44 H -0.01 0.47 -0.28 -0.55 8.43 8.07 2pgwE1 GLY 44 HA2 -0.00 0.03 0.27 -0.51 4.01 3.79 2pgwE1 GLY 44 HA3 -0.00 0.17 0.71 -0.51 4.01 4.38 2pgwE1 THR 45 H -0.01 0.02 -0.35 -0.55 8.28 7.39 2pgwE1 THR 45 HA -0.02 0.08 0.39 -0.75 4.39 4.09 2pgwE1 THR 45 HB -0.02 -0.09 0.04 -0.04 4.32 4.21 2pgwE1 THR 45 HG23 -0.04 0.02 -0.10 -0.04 1.22 1.07 2pgwE1 VAL 46 H -0.02 0.19 0.21 -0.55 8.24 8.07 2pgwE1 VAL 46 HA -0.01 0.30 1.14 -0.75 4.13 4.81 2pgwE1 VAL 46 HB 0.00 -0.05 0.08 -0.04 2.12 2.11 2pgwE1 VAL 46 HG13 0.02 -0.01 -0.29 -0.04 0.97 0.64 2pgwE1 VAL 46 HG23 0.00 0.05 -0.16 -0.04 0.95 0.80 2pgwE1 GLY 47 H -0.01 0.67 0.37 -0.55 8.43 8.92 2pgwE1 GLY 47 HA2 -0.03 0.06 0.82 -0.51 4.01 4.35 2pgwE1 GLY 47 HA3 -0.02 0.21 0.47 -0.51 4.01 4.17 2pgwE1 ILE 48 H 0.06 0.14 0.26 -0.55 8.25 8.16 2pgwE1 ILE 48 HA 0.10 0.37 1.27 -0.75 4.18 5.17 2pgwE1 ILE 48 HB 0.43 -0.06 0.06 -0.04 1.89 2.28 2pgwE1 ILE 48 HG12 0.09 0.05 -0.24 -0.04 1.49 1.35 2pgwE1 ILE 48 HG13 0.08 -0.00 -0.46 -0.04 1.21 0.78 2pgwE1 ILE 48 HG23 0.13 -0.01 -0.07 -0.04 0.93 0.93 2pgwE1 ILE 48 HD13 0.15 -0.01 -0.08 -0.04 0.88 0.89 2pgwE1 GLY 49 H 0.10 0.54 0.40 -0.55 8.43 8.93 2pgwE1 GLY 49 HA2 0.14 0.03 0.72 -0.51 4.01 4.40 2pgwE1 GLY 49 HA3 0.10 0.41 0.47 -0.51 4.01 4.48 2pgwE1 GLU 50 H 0.05 0.32 0.23 -0.55 8.60 8.66 2pgwE1 GLU 50 HA 0.02 0.25 0.72 -0.75 4.29 4.52 2pgwE1 GLU 50 HB2 -0.01 -0.01 -0.06 -0.04 2.09 1.96 2pgwE1 GLU 50 HB3 -0.01 0.04 -0.20 -0.04 1.99 1.78 2pgwE1 GLU 50 HG2 -0.01 -0.01 -0.14 -0.04 2.34 2.14 2pgwE1 GLU 50 HG3 -0.02 0.07 -0.24 -0.04 2.34 2.11 2pgwE1 CYS 51 H -0.00 0.37 0.25 -0.55 8.50 8.57 2pgwE1 CYS 51 HA 0.00 0.17 1.01 -0.75 4.58 5.01 2pgwE1 CYS 51 HB2 -0.00 -0.04 0.12 -0.04 2.97 3.01 2pgwE1 CYS 51 HB3 0.00 0.21 0.12 -0.04 2.97 3.26 2pgwE1 THR 52 H -0.01 0.21 0.20 -0.55 8.28 8.13 2pgwE1 THR 52 HA -0.03 0.11 0.60 -0.75 4.39 4.32 2pgwE1 THR 52 HB 0.00 -0.10 0.09 -0.04 4.32 4.27 2pgwE1 THR 52 HG23 -0.06 0.01 -0.00 -0.04 1.22 1.13 2pgwE1 VAL 53 H -0.01 0.09 0.17 -0.55 8.24 7.95 2pgwE1 VAL 53 HA 0.01 0.36 0.95 -0.75 4.13 4.69 2pgwE1 VAL 53 HB 0.01 -0.14 -0.04 -0.04 2.12 1.91 2pgwE1 VAL 53 HG13 -0.02 0.05 -0.32 -0.04 0.97 0.64 2pgwE1 VAL 53 HG23 0.00 0.01 -0.10 -0.04 0.95 0.83 2pgwE1 ALA 54 H 0.02 0.01 0.02 -0.55 8.40 7.90 2pgwE1 ALA 54 HA 0.03 -0.01 0.28 -0.75 4.34 3.89 2pgwE1 ALA 54 HB3 0.05 0.02 0.05 -0.04 1.41 1.50 2pgwE1 PRO 55 HA 0.05 0.00 0.35 -0.51 4.44 4.33 2pgwE1 PRO 55 HB2 0.04 0.03 0.09 -0.04 2.28 2.40 2pgwE1 PRO 55 HB3 0.05 0.03 0.09 -0.04 2.02 2.14 2pgwE1 PRO 55 HG2 0.04 0.02 -0.04 -0.04 2.03 2.00 2pgwE1 PRO 55 HG3 0.04 0.04 0.05 -0.04 2.03 2.12 2pgwE1 PRO 55 HD2 0.04 0.14 0.32 -0.04 3.68 4.14 2pgwE1 PRO 55 HD3 0.05 0.10 0.12 -0.04 3.65 3.88 2pgwE1 ASP 56 H 0.04 0.45 -0.06 -0.55 8.40 8.28 2pgwE1 ASP 56 HA 0.04 0.08 0.59 -0.75 4.63 4.58 2pgwE1 ASP 56 HB2 0.03 0.18 -0.17 -0.04 2.71 2.71 2pgwE1 ASP 56 HB3 0.04 -0.06 0.07 -0.04 2.70 2.71 2pgwE1 GLN 57 H 0.06 0.18 0.05 -0.55 8.47 8.22 2pgwE1 GLN 57 HA 0.02 0.14 0.35 -0.75 4.36 4.11 2pgwE1 GLN 57 HB2 0.05 0.01 0.04 -0.04 2.15 2.21 2pgwE1 GLN 57 HB3 0.15 -0.00 0.08 -0.04 2.02 2.21 2pgwE1 GLN 57 HG2 -0.09 0.02 -0.28 -0.04 2.40 2.01 2pgwE1 GLN 57 HG3 -0.07 -0.02 -0.10 -0.04 2.39 2.16 2pgwE1 GLN 57 HE21 -0.07 0.51 0.11 -0.04 6.97 7.49 2pgwE1 GLN 57 HE22 -0.16 -0.05 -0.14 -0.04 7.69 7.31 2pgwE1 THR 58 H 0.12 0.11 -0.11 -0.55 8.28 7.84 2pgwE1 THR 58 HA 0.12 0.11 0.39 -0.75 4.39 4.26 2pgwE1 THR 58 HB 0.07 -0.05 0.07 -0.04 4.32 4.36 2pgwE1 THR 58 HG23 0.08 0.02 -0.09 -0.04 1.22 1.20 2pgwE1 GLY 59 H 0.05 0.07 -0.21 -0.55 8.43 7.79 2pgwE1 GLY 59 HA2 0.03 0.07 0.40 -0.51 4.01 4.00 2pgwE1 GLY 59 HA3 0.03 0.06 0.28 -0.51 4.01 3.87 2pgwE1 THR 60 H 0.03 0.69 -0.07 -0.55 8.28 8.38 2pgwE1 THR 60 HA 0.02 0.05 0.49 -0.75 4.39 4.21 2pgwE1 THR 60 HB 0.02 -0.01 0.04 -0.04 4.32 4.34 2pgwE1 THR 60 HG23 0.03 0.06 -0.15 -0.04 1.22 1.12 2pgwE1 ALA 61 H 0.01 0.45 -0.31 -0.55 8.40 8.00 2pgwE1 ALA 61 HA -0.01 0.04 0.50 -0.75 4.34 4.12 2pgwE1 ALA 61 HB3 -0.06 0.03 0.09 -0.04 1.41 1.43 2pgwE1 ALA 62 H 0.03 0.48 -0.09 -0.55 8.40 8.26 2pgwE1 ALA 62 HA 0.08 0.02 0.45 -0.75 4.34 4.13 2pgwE1 ALA 62 HB3 0.04 0.04 0.10 -0.04 1.41 1.55 2pgwE1 ILE 63 H 0.03 0.33 -0.36 -0.55 8.25 7.70 2pgwE1 ILE 63 HA 0.00 0.05 0.49 -0.75 4.18 3.96 2pgwE1 ILE 63 HB 0.02 0.08 0.16 -0.04 1.89 2.11 2pgwE1 ILE 63 HG12 -0.02 -0.03 0.02 -0.04 1.49 1.41 2pgwE1 ILE 63 HG13 0.01 0.20 0.09 -0.04 1.21 1.46 2pgwE1 ILE 63 HG23 0.00 -0.01 -0.11 -0.04 0.93 0.78 2pgwE1 ILE 63 HD13 0.02 -0.03 -0.06 -0.04 0.88 0.77 2pgwE1 LEU 64 H 0.03 0.51 -0.18 -0.55 8.37 8.19 2pgwE1 LEU 64 HA -0.01 -0.00 0.34 -0.75 4.35 3.93 2pgwE1 LEU 64 HB2 0.01 0.05 0.13 -0.04 1.64 1.79 2pgwE1 LEU 64 HB3 0.04 0.09 0.19 -0.04 1.64 1.92 2pgwE1 LEU 64 HG 0.06 -0.03 -0.28 -0.04 1.64 1.35 2pgwE1 LEU 64 HD13 0.02 -0.02 -0.03 -0.04 0.93 0.87 2pgwE1 LEU 64 HD23 0.02 -0.02 -0.15 -0.04 0.89 0.70 2pgwE1 TYR 65 H 0.15 0.57 -0.20 -0.55 8.29 8.26 2pgwE1 TYR 65 HA 0.00 -0.01 0.34 -0.75 4.56 4.14 2pgwE1 TYR 65 HB2 -0.01 0.01 0.10 -0.04 3.06 3.13 2pgwE1 TYR 65 HB3 -0.01 0.08 0.13 -0.04 2.98 3.14 2pgwE1 TYR 65 HD2 -0.01 -0.02 -0.06 -0.04 7.15 7.02 2pgwE1 TYR 65 HE2 -0.01 0.08 -0.00 -0.04 6.85 6.88 2pgwE1 ARG 66 H 0.06 0.50 -0.18 -0.55 8.46 8.28 2pgwE1 ARG 66 HA -0.19 -0.01 0.36 -0.75 4.34 3.76 2pgwE1 ARG 66 HB2 0.00 -0.01 0.13 -0.04 1.90 1.99 2pgwE1 ARG 66 HB3 -0.01 0.11 0.17 -0.04 1.80 2.03 2pgwE1 ARG 66 HG2 0.03 0.02 -0.27 -0.04 1.67 1.40 2pgwE1 ARG 66 HG3 -0.05 -0.04 0.02 -0.04 1.67 1.56 2pgwE1 ARG 66 HD2 -0.02 -0.03 0.00 -0.04 3.22 3.13 2pgwE1 ARG 66 HD3 -0.04 0.01 -0.00 -0.04 3.22 3.14 2pgwE1 LEU 67 H 0.00 0.48 -0.25 -0.55 8.37 8.06 2pgwE1 LEU 67 HA 0.25 0.04 0.47 -0.75 4.35 4.36 2pgwE1 LEU 67 HB2 -0.02 0.15 0.11 -0.04 1.64 1.84 2pgwE1 LEU 67 HB3 0.06 -0.03 -0.11 -0.04 1.64 1.52 2pgwE1 LEU 67 HG 0.15 -0.04 -0.04 -0.04 1.64 1.66 2pgwE1 LEU 67 HD13 0.00 0.03 -0.06 -0.04 0.93 0.86 2pgwE1 LEU 67 HD23 -0.33 -0.01 -0.09 -0.04 0.89 0.42 2pgwE1 ALA 68 H -0.00 0.56 -0.12 -0.55 8.40 8.29 2pgwE1 ALA 68 HA 0.06 0.01 0.34 -0.75 4.34 4.00 2pgwE1 ALA 68 HB3 0.01 0.01 0.01 -0.04 1.41 1.40 2pgwE1 LYS 69 H -0.23 0.52 -0.28 -0.55 8.42 7.88 2pgwE1 LYS 69 HA -0.16 -0.03 0.35 -0.75 4.32 3.73 2pgwE1 LYS 69 HB2 -0.35 0.17 0.07 -0.04 1.87 1.72 2pgwE1 LYS 69 HB3 -0.25 -0.04 0.01 -0.04 1.79 1.46 2pgwE1 LYS 69 HG2 -0.48 -0.06 0.03 -0.04 1.46 0.91 2pgwE1 LYS 69 HG3 -0.97 0.23 0.02 -0.04 1.46 0.69 2pgwE1 LYS 69 HD2 -0.86 -0.06 -0.06 -0.04 1.69 0.66 2pgwE1 LYS 69 HD3 -0.40 0.02 -0.03 -0.04 1.68 1.23 2pgwE1 LYS 69 HE2 -0.09 -0.04 -0.01 -0.04 2.99 2.81 2pgwE1 LYS 69 HE3 -0.18 0.03 -0.01 -0.04 2.99 2.79 2pgwE1 HIS 70 H -0.01 0.37 -0.46 -0.55 8.41 7.77 2pgwE1 HIS 70 HA 0.02 0.02 0.33 -0.75 4.63 4.24 2pgwE1 HIS 70 HB2 0.02 0.26 0.09 -0.04 3.26 3.59 2pgwE1 HIS 70 HB3 -0.02 -0.07 -0.01 -0.04 3.20 3.06 2pgwE1 HIS 70 HD2 0.02 0.06 0.15 -0.04 6.97 7.15 2pgwE1 HIS 70 HE1 0.01 -0.04 -0.03 -0.04 7.75 7.65 2pgwE1 LEU 71 H 0.07 0.44 -0.53 -0.55 8.37 7.80 2pgwE1 LEU 71 HA 0.06 0.01 0.35 -0.75 4.35 4.02 2pgwE1 LEU 71 HB2 0.04 0.14 -0.01 -0.04 1.64 1.77 2pgwE1 LEU 71 HB3 0.04 -0.11 -0.08 -0.04 1.64 1.45 2pgwE1 LEU 71 HG 0.08 0.07 -0.02 -0.04 1.64 1.73 2pgwE1 LEU 71 HD13 0.05 -0.02 -0.06 -0.04 0.93 0.85 2pgwE1 LEU 71 HD23 0.02 -0.02 -0.17 -0.04 0.89 0.68 2pgwE1 VAL 72 H 0.05 0.31 -0.25 -0.55 8.24 7.80 2pgwE1 VAL 72 HA 0.04 -0.03 0.18 -0.75 4.13 3.56 2pgwE1 VAL 72 HB 0.01 0.07 0.07 -0.04 2.12 2.23 2pgwE1 VAL 72 HG13 -0.00 -0.01 -0.13 -0.04 0.97 0.78 2pgwE1 VAL 72 HG23 -0.01 -0.03 -0.06 -0.04 0.95 0.81 2pgwE1 GLY 73 H -0.01 0.79 0.25 -0.55 8.43 8.91 2pgwE1 GLY 73 HA2 -0.09 0.01 0.34 -0.51 4.01 3.77 2pgwE1 GLY 73 HA3 -0.18 0.07 0.65 -0.51 4.01 4.04 2pgwE1 HIS 74 H 0.10 0.58 -0.15 -0.55 8.41 8.39 2pgwE1 HIS 74 HA -0.00 0.16 0.94 -0.75 4.63 4.98 2pgwE1 HIS 74 HB2 -0.00 0.11 -0.03 -0.04 3.26 3.30 2pgwE1 HIS 74 HB3 -0.00 -0.17 0.09 -0.04 3.20 3.07 2pgwE1 HIS 74 HD2 0.01 -0.10 -0.03 -0.04 6.97 6.80 2pgwE1 HIS 74 HE1 0.04 0.04 -0.04 -0.04 7.75 7.74 2pgwE1 SER 75 H 0.10 0.13 0.13 -0.55 8.46 8.28 2pgwE1 SER 75 HA 0.03 0.12 0.59 -0.75 4.49 4.48 2pgwE1 SER 75 HB2 0.05 0.09 0.10 -0.04 3.95 4.15 2pgwE1 SER 75 HB3 0.05 0.01 0.10 -0.04 3.93 4.05 2pgwE1 PRO 76 HA -0.16 0.16 0.39 -0.51 4.44 4.32 2pgwE1 PRO 76 HB2 -0.47 0.03 -0.06 -0.04 2.28 1.74 2pgwE1 PRO 76 HB3 -0.24 0.04 0.01 -0.04 2.02 1.79 2pgwE1 PRO 76 HG2 -0.10 0.06 -0.02 -0.04 2.03 1.93 2pgwE1 PRO 76 HG3 -0.08 0.06 0.02 -0.04 2.03 2.00 2pgwE1 PRO 76 HD2 0.04 0.11 0.14 -0.04 3.68 3.93 2pgwE1 PRO 76 HD3 0.00 0.12 0.18 -0.04 3.65 3.91 2pgwE1 HIS 77 H -0.02 0.09 -0.31 -0.55 8.41 7.63 2pgwE1 HIS 77 HA -0.27 0.16 0.52 -0.75 4.63 4.29 2pgwE1 HIS 77 HB2 -0.07 -0.01 0.00 -0.04 3.26 3.14 2pgwE1 HIS 77 HB3 -0.09 0.05 0.15 -0.04 3.20 3.27 2pgwE1 HIS 77 HD2 -0.08 0.05 0.02 -0.04 6.97 6.91 2pgwE1 HIS 77 HE1 -0.05 0.03 -0.02 -0.04 7.75 7.67 2pgwE1 ASP 78 H -0.07 0.47 -0.64 -0.55 8.40 7.61 2pgwE1 ASP 78 HA -0.02 0.20 0.86 -0.75 4.63 4.91 2pgwE1 ASP 78 HB2 0.00 0.16 0.06 -0.04 2.71 2.89 2pgwE1 ASP 78 HB3 -0.01 -0.06 0.16 -0.04 2.70 2.75 2pgwE1 VAL 79 H -0.21 0.30 -0.25 -0.55 8.24 7.53 2pgwE1 VAL 79 HA -0.10 0.05 0.30 -0.75 4.13 3.62 2pgwE1 VAL 79 HB -0.34 0.16 0.13 -0.04 2.12 2.03 2pgwE1 VAL 79 HG13 -0.40 -0.00 0.02 -0.04 0.97 0.55 2pgwE1 VAL 79 HG23 -0.04 0.01 -0.11 -0.04 0.95 0.77 2pgwE1 ALA 80 H -0.02 0.13 -0.22 -0.55 8.40 7.75 2pgwE1 ALA 80 HA 0.00 0.07 0.38 -0.75 4.34 4.03 2pgwE1 ALA 80 HB3 0.05 0.02 0.04 -0.04 1.41 1.48 2pgwE1 PRO 81 HA -0.01 0.05 0.53 -0.51 4.44 4.49 2pgwE1 PRO 81 HB2 -0.01 0.03 -0.00 -0.04 2.28 2.26 2pgwE1 PRO 81 HB3 0.00 0.01 0.08 -0.04 2.02 2.07 2pgwE1 PRO 81 HG2 -0.02 0.17 0.11 -0.04 2.03 2.24 2pgwE1 PRO 81 HG3 -0.00 0.02 0.07 -0.04 2.03 2.08 2pgwE1 PRO 81 HD2 -0.02 -0.01 -0.20 -0.04 3.68 3.41 2pgwE1 PRO 81 HD3 0.01 0.10 0.07 -0.04 3.65 3.79 2pgwE1 LEU 82 H -0.05 0.61 -0.22 -0.55 8.37 8.16 2pgwE1 LEU 82 HA -0.09 0.02 0.38 -0.75 4.35 3.91 2pgwE1 LEU 82 HB2 -0.06 0.08 0.03 -0.04 1.64 1.64 2pgwE1 LEU 82 HB3 -0.08 -0.01 -0.11 -0.04 1.64 1.41 2pgwE1 LEU 82 HG -0.06 0.06 0.00 -0.04 1.64 1.60 2pgwE1 LEU 82 HD13 -0.03 -0.04 -0.27 -0.04 0.93 0.55 2pgwE1 LEU 82 HD23 -0.28 -0.01 -0.05 -0.04 0.89 0.51 2pgwE1 ILE 83 H -0.09 0.66 -0.10 -0.55 8.25 8.17 2pgwE1 ILE 83 HA -0.17 0.02 0.43 -0.75 4.18 3.70 2pgwE1 ILE 83 HB -0.20 0.15 0.15 -0.04 1.89 1.95 2pgwE1 ILE 83 HG12 -0.01 -0.07 -0.01 -0.04 1.49 1.35 2pgwE1 ILE 83 HG13 -0.05 0.11 0.05 -0.04 1.21 1.28 2pgwE1 ILE 83 HG23 -1.09 -0.02 -0.11 -0.04 0.93 -0.34 2pgwE1 ILE 83 HD13 0.01 -0.01 -0.05 -0.04 0.88 0.79 2pgwE1 ALA 84 H -0.09 0.45 -0.22 -0.55 8.40 8.00 2pgwE1 ALA 84 HA -0.01 -0.01 0.41 -0.75 4.34 3.98 2pgwE1 ALA 84 HB3 0.01 0.03 0.10 -0.04 1.41 1.51 2pgwE1 ARG 85 H -0.02 0.57 -0.23 -0.55 8.46 8.23 2pgwE1 ARG 85 HA 0.06 -0.01 0.46 -0.75 4.34 4.10 2pgwE1 ARG 85 HB2 -0.01 0.04 0.11 -0.04 1.90 2.00 2pgwE1 ARG 85 HB3 -0.05 0.14 0.13 -0.04 1.80 1.98 2pgwE1 ARG 85 HG2 -0.04 -0.08 0.05 -0.04 1.67 1.56 2pgwE1 ARG 85 HG3 -0.03 -0.01 -0.00 -0.04 1.67 1.58 2pgwE1 ARG 85 HD2 -0.11 -0.01 -0.46 -0.04 3.22 2.60 2pgwE1 ARG 85 HD3 -0.07 -0.03 -0.08 -0.04 3.22 3.00 2pgwE1 ILE 86 H 0.00 0.59 -0.10 -0.55 8.25 8.20 2pgwE1 ILE 86 HA -0.11 0.03 0.43 -0.75 4.18 3.77 2pgwE1 ILE 86 HB 0.25 0.06 0.14 -0.04 1.89 2.30 2pgwE1 ILE 86 HG12 -0.19 -0.04 0.03 -0.04 1.49 1.24 2pgwE1 ILE 86 HG13 -0.04 0.16 0.08 -0.04 1.21 1.38 2pgwE1 ILE 86 HG23 0.29 -0.02 -0.06 -0.04 0.93 1.10 2pgwE1 ILE 86 HD13 0.14 0.01 -0.15 -0.04 0.88 0.84 2pgwE1 PHE 87 H 0.24 0.63 -0.20 -0.55 8.34 8.45 2pgwE1 PHE 87 HA 0.59 -0.00 0.40 -0.75 4.62 4.85 2pgwE1 PHE 87 HB2 -0.10 0.08 0.10 -0.04 3.15 3.19 2pgwE1 PHE 87 HB3 0.01 0.14 0.17 -0.04 3.06 3.34 2pgwE1 PHE 87 HD2 -0.01 0.03 0.02 -0.04 7.28 7.28 2pgwE1 PHE 87 HE2 -0.17 0.00 -0.02 -0.04 7.38 7.15 2pgwE1 PHE 87 HZ -0.03 -0.05 -0.09 -0.04 7.32 7.12 2pgwE1 HIS 88 H 0.24 0.61 -0.10 -0.55 8.41 8.62 2pgwE1 HIS 88 HA -0.19 -0.11 0.42 -0.75 4.63 4.00 2pgwE1 HIS 88 HB2 -0.00 0.08 0.16 -0.04 3.26 3.46 2pgwE1 HIS 88 HB3 -0.01 0.12 0.16 -0.04 3.20 3.42 2pgwE1 HIS 88 HD2 -0.01 0.02 -0.02 -0.04 6.97 6.91 2pgwE1 HIS 88 HE1 -0.06 0.00 -0.05 -0.04 7.75 7.60 2pgwE1 GLN 89 H 0.06 0.66 -0.18 -0.55 8.47 8.46 2pgwE1 GLN 89 HA -0.10 0.02 0.48 -0.75 4.36 4.01 2pgwE1 GLN 89 HB2 -0.09 0.03 0.10 -0.04 2.15 2.15 2pgwE1 GLN 89 HB3 -0.09 0.04 0.15 -0.04 2.02 2.08 2pgwE1 GLN 89 HG2 0.01 0.00 -0.19 -0.04 2.40 2.18 2pgwE1 GLN 89 HG3 -0.05 -0.05 0.02 -0.04 2.39 2.27 2pgwE1 GLN 89 HE21 0.21 0.00 -0.03 -0.04 6.97 7.11 2pgwE1 GLN 89 HE22 0.12 -0.01 -0.06 -0.04 7.69 7.70 2pgwE1 GLU 90 H 0.12 0.72 0.03 -0.55 8.60 8.93 2pgwE1 GLU 90 HA 0.10 0.14 0.71 -0.75 4.29 4.48 2pgwE1 GLU 90 HB2 0.03 0.08 0.08 -0.04 2.09 2.24 2pgwE1 GLU 90 HB3 -0.22 -0.06 0.07 -0.04 1.99 1.74 2pgwE1 GLU 90 HG2 -0.03 -0.04 -0.01 -0.04 2.34 2.21 2pgwE1 GLU 90 HG3 0.06 -0.02 -0.01 -0.04 2.34 2.34 2pgwE1 TYR 91 H 0.22 0.40 -0.11 -0.55 8.29 8.24 2pgwE1 TYR 91 HA 0.08 0.19 1.06 -0.75 4.56 5.14 2pgwE1 TYR 91 HB2 -0.22 0.12 0.26 -0.04 3.06 3.18 2pgwE1 TYR 91 HB3 -0.02 0.17 0.13 -0.04 2.98 3.21 2pgwE1 TYR 91 HD2 0.26 0.03 0.06 -0.04 7.15 7.46 2pgwE1 TYR 91 HE2 0.05 -0.01 -0.05 -0.04 6.85 6.79 2pgwE1 LEU 92 H -0.15 0.42 0.18 -0.55 8.37 8.28 2pgwE1 LEU 92 HA -0.08 -0.02 0.25 -0.75 4.35 3.74 2pgwE1 LEU 92 HB2 0.01 0.12 0.20 -0.04 1.64 1.93 2pgwE1 LEU 92 HB3 -0.16 -0.02 0.03 -0.04 1.64 1.45 2pgwE1 LEU 92 HG -0.99 0.10 -0.11 -0.04 1.64 0.60 2pgwE1 LEU 92 HD13 -0.38 -0.00 -0.03 -0.04 0.93 0.48 2pgwE1 LEU 92 HD23 -0.44 -0.00 -0.07 -0.04 0.89 0.33 2pgwE1 GLY 93 H 0.03 0.58 -0.09 -0.55 8.43 8.40 2pgwE1 GLY 93 HA2 -0.05 0.00 0.37 -0.51 4.01 3.82 2pgwE1 GLY 93 HA3 -0.20 0.11 0.31 -0.51 4.01 3.72 2pgwE1 HIS 94 H 0.05 0.32 -0.76 -0.55 8.41 7.47 2pgwE1 HIS 94 HA -0.00 0.17 0.82 -0.75 4.63 4.86 2pgwE1 HIS 94 HB2 -0.01 0.09 0.00 -0.04 3.26 3.31 2pgwE1 HIS 94 HB3 -0.01 -0.06 0.12 -0.04 3.20 3.21 2pgwE1 HIS 94 HD2 -0.04 -0.06 -0.54 -0.04 6.97 6.29 2pgwE1 HIS 94 HE1 -0.02 -0.06 -0.03 -0.04 7.75 7.60 2pgwE1 GLY 95 H 0.02 0.48 -0.14 -0.55 8.43 8.24 2pgwE1 GLY 95 HA2 0.01 0.02 0.31 -0.51 4.01 3.84 2pgwE1 GLY 95 HA3 0.03 0.09 0.56 -0.51 4.01 4.18 2pgwE1 ALA 96 H 0.10 0.40 -0.28 -0.55 8.40 8.08 2pgwE1 ALA 96 HA 0.07 0.13 0.67 -0.75 4.34 4.46 2pgwE1 ALA 96 HB3 0.15 0.02 0.09 -0.04 1.41 1.63 2pgwE1 ASN 97 H 0.04 0.38 -0.12 -0.55 8.53 8.28 2pgwE1 ASN 97 HA 0.01 0.08 0.47 -0.75 4.76 4.56 2pgwE1 ASN 97 HB2 0.01 0.03 0.17 -0.04 2.88 3.05 2pgwE1 ASN 97 HB3 0.02 -0.02 0.16 -0.04 2.79 2.91 2pgwE1 ASN 97 HD21 -0.05 0.02 -0.01 -0.04 7.03 6.95 2pgwE1 ASN 97 HD22 -0.03 -0.02 0.02 -0.04 7.74 7.66 2pgwE1 ILE 98 H 0.15 0.56 -0.29 -0.55 8.25 8.12 2pgwE1 ILE 98 HA 0.08 0.26 0.71 -0.75 4.18 4.48 2pgwE1 ILE 98 HB 0.09 -0.10 0.03 -0.04 1.89 1.87 2pgwE1 ILE 98 HG12 0.26 0.19 -0.05 -0.04 1.49 1.85 2pgwE1 ILE 98 HG13 0.13 -0.08 0.10 -0.04 1.21 1.32 2pgwE1 ILE 98 HG23 0.08 0.00 -0.18 -0.04 0.93 0.79 2pgwE1 ILE 98 HD13 0.26 0.01 -0.01 -0.04 0.88 1.10 2pgwE1 ARG 100 HA 0.14 0.10 0.33 -0.75 4.34 4.16 2pgwE1 ARG 100 HB2 0.02 -0.06 0.01 -0.04 1.90 1.82 2pgwE1 ARG 100 HB3 0.02 0.04 -0.07 -0.04 1.80 1.76 2pgwE1 ARG 100 HG2 0.19 0.03 0.04 -0.04 1.67 1.90 2pgwE1 ARG 100 HG3 0.07 -0.04 0.09 -0.04 1.67 1.75 2pgwE1 ARG 100 HD2 -0.13 0.00 -0.00 -0.04 3.22 3.05 2pgwE1 ARG 100 HD3 -0.88 0.04 -0.02 -0.04 3.22 2.33 2pgwE1 ALA 101 H 0.05 0.15 -0.63 -0.55 8.40 7.43 2pgwE1 ALA 101 HA 0.07 0.05 0.41 -0.75 4.34 4.12 2pgwE1 ALA 101 HB3 0.09 0.02 0.06 -0.04 1.41 1.54 2pgwE1 ALA 102 H -0.08 0.57 0.24 -0.55 8.40 8.58 2pgwE1 ALA 102 HA -0.21 0.05 0.46 -0.75 4.34 3.89 2pgwE1 ALA 102 HB3 -0.44 0.01 0.03 -0.04 1.41 0.97 2pgwE1 ASN 103 H -0.02 0.16 -0.28 -0.55 8.53 7.85 2pgwE1 ASN 103 HA 0.10 -0.01 0.27 -0.75 4.76 4.37 2pgwE1 ASN 103 HB2 0.09 0.19 0.06 -0.04 2.88 3.18 2pgwE1 ASN 103 HB3 0.05 -0.04 -0.41 -0.04 2.79 2.35 2pgwE1 ASN 103 HD21 0.03 -0.22 0.01 -0.04 7.03 6.82 2pgwE1 ASN 103 HD22 0.10 0.39 0.07 -0.04 7.74 8.27 2pgwE1 GLN 104 H 0.05 0.35 -0.45 -0.55 8.47 7.88 2pgwE1 GLN 104 HA 0.05 0.10 0.47 -0.75 4.36 4.22 2pgwE1 GLN 104 HB2 0.09 0.04 0.15 -0.04 2.15 2.38 2pgwE1 GLN 104 HB3 0.04 0.23 0.16 -0.04 2.02 2.41 2pgwE1 GLN 104 HG2 0.03 -0.02 -0.10 -0.04 2.40 2.28 2pgwE1 GLN 104 HG3 0.05 -0.13 0.06 -0.04 2.39 2.33 2pgwE1 GLN 104 HE21 0.04 0.47 -0.19 -0.04 6.97 7.25 2pgwE1 GLN 104 HE22 0.03 0.16 -0.30 -0.04 7.69 7.54 2pgwE1 ILE 105 H -0.05 0.40 -0.16 -0.55 8.25 7.88 2pgwE1 ILE 105 HA -0.02 0.06 0.63 -0.75 4.18 4.09 2pgwE1 ILE 105 HB -0.33 0.07 0.11 -0.04 1.89 1.70 2pgwE1 ILE 105 HG12 -0.01 0.18 0.11 -0.04 1.49 1.73 2pgwE1 ILE 105 HG13 0.01 -0.04 -0.02 -0.04 1.21 1.12 2pgwE1 ILE 105 HG23 -0.09 -0.01 -0.10 -0.04 0.93 0.68 2pgwE1 ILE 105 HD13 0.01 -0.00 -0.07 -0.04 0.88 0.78 2pgwE1 PHE 106 H -0.11 0.63 0.07 -0.55 8.34 8.38 2pgwE1 PHE 106 HA 0.04 -0.01 0.39 -0.75 4.62 4.29 2pgwE1 PHE 106 HB2 -0.05 0.05 0.04 -0.04 3.15 3.16 2pgwE1 PHE 106 HB3 -0.00 0.04 0.05 -0.04 3.06 3.10 2pgwE1 PHE 106 HD2 -0.07 -0.03 -0.15 -0.04 7.28 6.98 2pgwE1 PHE 106 HE2 0.05 -0.02 -0.05 -0.04 7.38 7.31 2pgwE1 PHE 106 HZ 0.30 -0.04 -0.22 -0.04 7.32 7.32 2pgwE1 SER 107 H 0.10 0.42 -0.60 -0.55 8.46 7.83 2pgwE1 SER 107 HA 0.09 -0.01 -0.15 -0.75 4.49 3.67 2pgwE1 SER 107 HB2 0.04 0.22 0.02 -0.04 3.95 4.19 2pgwE1 SER 107 HB3 0.04 0.12 0.04 -0.04 3.93 4.09 2pgwE1 GLY 108 H 0.06 0.30 -0.22 -0.55 8.43 8.02 2pgwE1 GLY 108 HA2 0.07 -0.05 0.47 -0.51 4.01 3.98 2pgwE1 GLY 108 HA3 0.05 -0.02 0.07 -0.51 4.01 3.61 2pgwE1 ILE 109 H 0.11 0.24 -0.25 -0.55 8.25 7.80 2pgwE1 ILE 109 HA 0.09 -0.01 0.31 -0.75 4.18 3.81 2pgwE1 ILE 109 HB 0.24 0.06 0.09 -0.04 1.89 2.24 2pgwE1 ILE 109 HG12 0.09 -0.04 -0.07 -0.04 1.49 1.43 2pgwE1 ILE 109 HG13 0.08 0.06 -0.03 -0.04 1.21 1.28 2pgwE1 ILE 109 HG23 0.13 -0.01 -0.20 -0.04 0.93 0.82 2pgwE1 ILE 109 HD13 0.13 -0.01 -0.17 -0.04 0.88 0.79 2pgwE1 ASP 110 H 0.16 0.71 -0.18 -0.55 8.40 8.54 2pgwE1 ASP 110 HA 0.14 0.01 0.28 -0.75 4.63 4.30 2pgwE1 ASP 110 HB2 0.16 0.17 0.16 -0.04 2.71 3.16 2pgwE1 ASP 110 HB3 0.17 -0.01 0.25 -0.04 2.70 3.07 2pgwE1 ALA 112 HA 0.09 -0.14 -0.13 -0.75 4.34 3.41 2pgwE1 ALA 112 HB3 0.06 0.03 -0.06 -0.04 1.41 1.41 2pgwE1 TRP 114 HA -0.06 -0.07 0.38 -0.75 4.62 4.12 2pgwE1 TRP 114 HB2 -0.01 0.06 0.04 -0.04 3.23 3.28 2pgwE1 TRP 114 HB3 -0.04 -0.05 -0.02 -0.04 3.23 3.08 2pgwE1 TRP 114 HD1 0.00 0.17 0.20 -0.04 7.22 7.55 2pgwE1 TRP 114 HE1 -0.01 -0.06 0.07 -0.04 10.20 10.15 2pgwE1 TRP 114 HE3 -0.04 -0.07 0.03 -0.04 7.59 7.47 2pgwE1 TRP 114 HZ2 -0.01 -0.03 0.02 -0.04 7.44 7.38 2pgwE1 TRP 114 HZ3 -0.00 0.08 -0.00 -0.04 7.13 7.16 2pgwE1 TRP 114 HH2 0.00 0.05 0.02 -0.04 7.19 7.23 2pgwE1 ASP 115 H 0.11 0.39 -1.13 -0.55 8.40 7.23 2pgwE1 ASP 115 HA -0.02 -0.14 0.56 -0.75 4.63 4.28 2pgwE1 ASP 115 HB2 0.06 0.13 0.16 -0.04 2.71 3.01 2pgwE1 ASP 115 HB3 0.01 0.19 0.26 -0.04 2.70 3.12 2pgwE1 LEU 116 H -0.05 0.66 0.46 -0.55 8.37 8.90 2pgwE1 LEU 116 HA -0.07 0.02 0.36 -0.75 4.35 3.91 2pgwE1 LEU 116 HB2 -0.07 0.08 0.18 -0.04 1.64 1.80 2pgwE1 LEU 116 HB3 -0.14 0.05 0.05 -0.04 1.64 1.56 2pgwE1 LEU 116 HG -0.13 -0.04 -0.21 -0.04 1.64 1.22 2pgwE1 LEU 116 HD13 -0.05 -0.03 -0.12 -0.04 0.93 0.69 2pgwE1 LEU 116 HD23 -0.07 0.03 -0.06 -0.04 0.89 0.75 2pgwE1 GLN 117 H -0.18 0.21 -0.18 -0.55 8.47 7.77 2pgwE1 GLN 117 HA -0.24 0.01 0.37 -0.75 4.36 3.75 2pgwE1 GLN 117 HB2 -0.13 0.12 0.11 -0.04 2.15 2.21 2pgwE1 GLN 117 HB3 -0.13 0.03 -0.02 -0.04 2.02 1.86 2pgwE1 GLN 117 HG2 -0.83 -0.11 -0.15 -0.04 2.40 1.27 2pgwE1 GLN 117 HG3 -0.56 0.03 -0.03 -0.04 2.39 1.80 2pgwE1 GLN 117 HE21 -1.63 -0.06 0.06 -0.04 6.97 5.30 2pgwE1 GLN 117 HE22 -1.12 0.11 0.08 -0.04 7.69 6.72 2pgwE1 GLY 118 H -0.01 0.53 -0.25 -0.55 8.43 8.16 2pgwE1 GLY 118 HA2 0.00 0.09 0.40 -0.51 4.01 3.99 2pgwE1 GLY 118 HA3 -0.03 -0.01 0.43 -0.51 4.01 3.89 2pgwE1 LYS 119 H -0.06 0.58 -0.04 -0.55 8.42 8.35 2pgwE1 LYS 119 HA -0.05 0.00 0.40 -0.75 4.32 3.92 2pgwE1 LYS 119 HB2 -0.06 0.06 0.15 -0.04 1.87 1.97 2pgwE1 LYS 119 HB3 -0.05 -0.05 0.01 -0.04 1.79 1.66 2pgwE1 LYS 119 HG2 -0.09 -0.01 -0.05 -0.04 1.46 1.27 2pgwE1 LYS 119 HG3 -0.11 0.05 0.00 -0.04 1.46 1.36 2pgwE1 LYS 119 HD2 -0.09 0.00 -0.09 -0.04 1.69 1.48 2pgwE1 LYS 119 HD3 -0.08 -0.07 0.04 -0.04 1.68 1.54 2pgwE1 LYS 119 HE2 -0.19 0.03 0.04 -0.04 2.99 2.82 2pgwE1 LYS 119 HE3 -0.25 -0.15 0.08 -0.04 2.99 2.63 2pgwE1 LEU 120 H -0.04 0.63 -0.12 -0.55 8.37 8.29 2pgwE1 LEU 120 HA -0.01 -0.01 0.40 -0.75 4.35 3.98 2pgwE1 LEU 120 HB2 -0.01 0.09 0.15 -0.04 1.64 1.83 2pgwE1 LEU 120 HB3 0.04 -0.04 0.02 -0.04 1.64 1.61 2pgwE1 LEU 120 HG -0.05 0.17 0.05 -0.04 1.64 1.77 2pgwE1 LEU 120 HD13 -0.06 -0.04 -0.08 -0.04 0.93 0.72 2pgwE1 LEU 120 HD23 -0.01 -0.03 0.01 -0.04 0.89 0.82 2pgwE1 ALA 121 H 0.00 0.46 -0.23 -0.55 8.40 8.09 2pgwE1 ALA 121 HA 0.02 0.08 0.64 -0.75 4.34 4.32 2pgwE1 ALA 121 HB3 0.04 -0.02 0.07 -0.04 1.41 1.46 2pgwE1 GLY 122 H -0.02 0.25 -0.34 -0.55 8.43 7.78 2pgwE1 GLY 122 HA2 -0.02 -0.05 0.34 -0.51 4.01 3.77 2pgwE1 GLY 122 HA3 -0.01 -0.01 0.45 -0.51 4.01 3.94 2pgwE1 LEU 123 H -0.03 0.51 0.08 -0.55 8.37 8.38 2pgwE1 LEU 123 HA -0.04 0.23 0.80 -0.75 4.35 4.59 2pgwE1 LEU 123 HB2 -0.02 -0.10 -0.12 -0.04 1.64 1.36 2pgwE1 LEU 123 HB3 -0.06 0.04 -0.08 -0.04 1.64 1.51 2pgwE1 LEU 123 HG -0.01 0.20 -0.51 -0.04 1.64 1.28 2pgwE1 LEU 123 HD13 0.00 -0.02 -0.09 -0.04 0.93 0.79 2pgwE1 LEU 123 HD23 -0.02 0.01 0.01 -0.04 0.89 0.85 2pgwE1 PRO 124 HA -0.15 0.33 0.49 -0.51 4.44 4.60 2pgwE1 PRO 124 HB2 -0.67 -0.22 -0.01 -0.04 2.28 1.33 2pgwE1 PRO 124 HB3 0.13 0.19 -0.01 -0.04 2.02 2.29 2pgwE1 PRO 124 HG2 -0.06 -0.03 0.09 -0.04 2.03 1.98 2pgwE1 PRO 124 HG3 0.02 0.52 -0.05 -0.04 2.03 2.47 2pgwE1 PRO 124 HD2 -0.17 -0.02 0.16 -0.04 3.68 3.61 2pgwE1 PRO 124 HD3 -0.06 0.20 0.19 -0.04 3.65 3.94 2pgwE1 VAL 125 H -0.49 0.53 0.12 -0.55 8.24 7.86 2pgwE1 VAL 125 HA -0.06 0.07 0.27 -0.75 4.13 3.66 2pgwE1 VAL 125 HB -0.43 0.02 -0.00 -0.04 2.12 1.67 2pgwE1 VAL 125 HG13 -0.07 0.01 -0.24 -0.04 0.97 0.63 2pgwE1 VAL 125 HG23 -0.03 0.01 -0.27 -0.04 0.95 0.62 2pgwE1 HIS 126 H 0.03 0.15 -0.25 -0.55 8.41 7.80 2pgwE1 HIS 126 HA -0.02 0.15 0.35 -0.75 4.63 4.36 2pgwE1 HIS 126 HB2 0.03 0.06 -0.14 -0.04 3.26 3.18 2pgwE1 HIS 126 HB3 0.15 0.09 0.10 -0.04 3.20 3.50 2pgwE1 HIS 126 HD2 0.01 -0.11 -0.33 -0.04 6.97 6.50 2pgwE1 HIS 126 HE1 0.20 0.35 0.03 -0.04 7.75 8.28 2pgwE1 GLN 127 H -0.41 0.49 -0.42 -0.55 8.47 7.58 2pgwE1 GLN 127 HA -0.03 0.04 0.64 -0.75 4.36 4.26 2pgwE1 GLN 127 HB2 -0.20 0.15 0.06 -0.04 2.15 2.12 2pgwE1 GLN 127 HB3 -0.07 0.01 0.12 -0.04 2.02 2.04 2pgwE1 GLN 127 HG2 0.00 -0.03 0.00 -0.04 2.40 2.33 2pgwE1 GLN 127 HG3 -0.27 -0.04 -0.06 -0.04 2.39 1.98 2pgwE1 GLN 127 HE21 0.01 -0.00 0.02 -0.04 6.97 6.96 2pgwE1 GLN 127 HE22 0.02 -0.02 0.02 -0.04 7.69 7.67 2pgwE1 LEU 128 H -0.06 0.48 -0.47 -0.55 8.37 7.78 2pgwE1 LEU 128 HA 0.06 0.13 0.71 -0.75 4.35 4.50 2pgwE1 LEU 128 HB2 0.08 0.23 0.07 -0.04 1.64 1.97 2pgwE1 LEU 128 HB3 0.31 -0.07 0.06 -0.04 1.64 1.91 2pgwE1 LEU 128 HG 0.03 0.09 -0.26 -0.04 1.64 1.46 2pgwE1 LEU 128 HD13 0.24 -0.04 -0.15 -0.04 0.93 0.94 2pgwE1 LEU 128 HD23 0.09 0.01 -0.10 -0.04 0.89 0.84 2pgwE1 LEU 129 H -0.04 0.14 -0.29 -0.55 8.37 7.62 2pgwE1 LEU 129 HA -0.10 0.16 0.83 -0.75 4.35 4.49 2pgwE1 LEU 129 HB2 -0.07 0.07 0.10 -0.04 1.64 1.70 2pgwE1 LEU 129 HB3 -0.14 0.04 0.17 -0.04 1.64 1.67 2pgwE1 LEU 129 HG -0.27 0.11 -0.14 -0.04 1.64 1.30 2pgwE1 LEU 129 HD13 -0.25 -0.02 -0.16 -0.04 0.93 0.46 2pgwE1 LEU 129 HD23 -0.78 0.01 -0.10 -0.04 0.89 -0.02 2pgwE1 GLY 130 H -0.01 0.04 -0.33 -0.55 8.43 7.59 2pgwE1 GLY 130 HA2 -0.00 -0.06 0.25 -0.51 4.01 3.69 2pgwE1 GLY 130 HA3 0.01 0.27 0.93 -0.51 4.01 4.70 2pgwE1 GLY 131 H 0.01 0.38 0.07 -0.55 8.43 8.34 2pgwE1 GLY 131 HA2 0.05 -0.12 0.26 -0.51 4.01 3.69 2pgwE1 GLY 131 HA3 -0.06 0.20 0.82 -0.51 4.01 4.46 2pgwE1 ALA 132 H 0.04 0.04 0.05 -0.55 8.40 7.99 2pgwE1 ALA 132 HA -0.07 0.27 0.40 -0.75 4.34 4.19 2pgwE1 ALA 132 HB3 -0.18 -0.00 0.06 -0.04 1.41 1.25 2pgwE1 HIS 133 H 0.03 0.87 0.30 -0.55 8.41 9.06 2pgwE1 HIS 133 HA -0.03 0.08 0.69 -0.75 4.63 4.61 2pgwE1 HIS 133 HB2 -0.05 0.23 -0.02 -0.04 3.26 3.38 2pgwE1 HIS 133 HB3 -0.04 -0.06 0.18 -0.04 3.20 3.23 2pgwE1 HIS 133 HD2 -0.04 0.08 -0.39 -0.04 6.97 6.58 2pgwE1 HIS 133 HE1 -0.02 -0.08 -0.05 -0.04 7.75 7.56 2pgwE1 ARG 134 H -0.06 0.20 -0.16 -0.55 8.46 7.89 2pgwE1 ARG 134 HA -0.04 0.06 0.50 -0.75 4.34 4.12 2pgwE1 ARG 134 HB2 -0.03 -0.10 0.15 -0.04 1.90 1.88 2pgwE1 ARG 134 HB3 0.00 0.20 0.02 -0.04 1.80 1.99 2pgwE1 ARG 134 HG2 -0.04 -0.01 -0.12 -0.04 1.67 1.45 2pgwE1 ARG 134 HG3 -0.08 -0.12 -0.25 -0.04 1.67 1.18 2pgwE1 ARG 134 HD2 -0.07 -0.06 -0.10 -0.04 3.22 2.95 2pgwE1 ARG 134 HD3 0.05 0.10 0.09 -0.04 3.22 3.41 2pgwE1 LYS 135 H -0.09 0.17 0.15 -0.55 8.42 8.09 2pgwE1 LYS 135 HA -0.07 0.13 0.60 -0.75 4.32 4.22 2pgwE1 LYS 135 HB2 -0.14 0.02 0.09 -0.04 1.87 1.80 2pgwE1 LYS 135 HB3 -0.09 -0.02 0.10 -0.04 1.79 1.74 2pgwE1 LYS 135 HG2 -0.07 0.01 -0.00 -0.04 1.46 1.35 2pgwE1 LYS 135 HG3 -0.08 -0.00 0.02 -0.04 1.46 1.36 2pgwE1 LYS 135 HD2 -0.04 -0.02 0.04 -0.04 1.69 1.62 2pgwE1 LYS 135 HD3 -0.05 0.05 -0.05 -0.04 1.68 1.59 2pgwE1 LYS 135 HE2 -0.03 0.00 -0.03 -0.04 2.99 2.90 2pgwE1 LYS 135 HE3 -0.04 0.03 -0.06 -0.04 2.99 2.88 2pgwE1 ALA 136 H -0.07 0.23 -0.09 -0.55 8.40 7.92 2pgwE1 ALA 136 HA -0.00 0.14 0.60 -0.75 4.34 4.33 2pgwE1 ALA 136 HB3 0.03 -0.01 -0.27 -0.04 1.41 1.11 2pgwE1 VAL 137 H 0.09 0.52 0.19 -0.55 8.24 8.49 2pgwE1 VAL 137 HA -0.08 0.18 0.79 -0.75 4.13 4.27 2pgwE1 VAL 137 HB -0.11 -0.04 0.09 -0.04 2.12 2.02 2pgwE1 VAL 137 HG13 -0.64 0.03 -0.12 -0.04 0.97 0.21 2pgwE1 VAL 137 HG23 -0.54 0.03 -0.06 -0.04 0.95 0.33 2pgwE1 GLY 138 H -0.21 0.18 0.18 -0.55 8.43 8.03 2pgwE1 GLY 138 HA2 -0.74 0.31 0.89 -0.51 4.01 3.96 2pgwE1 GLY 138 HA3 -0.90 0.09 0.39 -0.51 4.01 3.08 2pgwE1 TYR 139 H -0.27 0.71 0.29 -0.55 8.29 8.47 2pgwE1 TYR 139 HA -0.22 0.15 0.75 -0.75 4.56 4.49 2pgwE1 TYR 139 HB2 -0.03 -0.09 -0.13 -0.04 3.06 2.77 2pgwE1 TYR 139 HB3 -0.02 0.01 -0.06 -0.04 2.98 2.87 2pgwE1 TYR 139 HD2 -0.10 0.07 -0.45 -0.04 7.15 6.63 2pgwE1 TYR 139 HE2 -0.00 -0.01 -0.15 -0.04 6.85 6.65 2pgwE1 PHE 140 H -0.00 0.44 -0.05 -0.55 8.34 8.17 2pgwE1 PHE 140 HA -0.08 0.16 0.74 -0.75 4.62 4.69 2pgwE1 PHE 140 HB2 0.04 -0.01 -0.03 -0.04 3.15 3.11 2pgwE1 PHE 140 HB3 -0.04 0.11 -0.08 -0.04 3.06 3.01 2pgwE1 PHE 140 HD2 -0.22 0.01 -0.26 -0.04 7.28 6.77 2pgwE1 PHE 140 HE2 -0.65 0.04 -0.04 -0.04 7.38 6.68 2pgwE1 PHE 140 HZ -0.41 -0.04 -0.01 -0.04 7.32 6.82 2pgwE1 TYR 141 H 0.05 0.54 0.27 -0.55 8.29 8.60 2pgwE1 TYR 141 HA -0.00 0.15 0.81 -0.75 4.56 4.76 2pgwE1 TYR 141 HB2 -0.28 -0.00 -0.07 -0.04 3.06 2.67 2pgwE1 TYR 141 HB3 -0.32 -0.05 0.13 -0.04 2.98 2.71 2pgwE1 TYR 141 HD2 0.12 -0.01 -0.05 -0.04 7.15 7.18 2pgwE1 TYR 141 HE2 0.06 0.02 -0.11 -0.04 6.85 6.78 2pgwE1 PHE 142 H -0.24 0.21 -0.02 -0.55 8.34 7.73 2pgwE1 PHE 142 HA -0.65 0.06 0.55 -0.75 4.62 3.83 2pgwE1 PHE 142 HB2 -0.39 0.01 0.08 -0.04 3.15 2.81 2pgwE1 PHE 142 HB3 -0.26 -0.02 0.17 -0.04 3.06 2.91 2pgwE1 PHE 142 HD2 -0.18 -0.03 -0.04 -0.04 7.28 6.99 2pgwE1 PHE 142 HE2 0.35 -0.06 -0.06 -0.04 7.38 7.57 2pgwE1 PHE 142 HZ 0.41 -0.05 -0.05 -0.04 7.32 7.60 2pgwE1 LEU 143 H -0.30 0.43 0.39 -0.55 8.37 8.35 2pgwE1 LEU 143 HA -0.29 0.01 0.39 -0.75 4.35 3.71 2pgwE1 LEU 143 HB2 -0.18 0.09 0.20 -0.04 1.64 1.71 2pgwE1 LEU 143 HB3 -0.11 -0.04 0.02 -0.04 1.64 1.47 2pgwE1 LEU 143 HG 0.18 0.07 0.06 -0.04 1.64 1.90 2pgwE1 LEU 143 HD13 0.03 -0.01 -0.18 -0.04 0.93 0.73 2pgwE1 LEU 143 HD23 0.27 0.01 -0.10 -0.04 0.89 1.03 2pgwE1 GLN 144 H -0.16 0.19 0.22 -0.55 8.47 8.18 2pgwE1 GLN 144 HA -0.26 0.17 0.87 -0.75 4.36 4.39 2pgwE1 GLN 144 HB2 -0.09 -0.02 0.05 -0.04 2.15 2.05 2pgwE1 GLN 144 HB3 -0.09 -0.05 0.02 -0.04 2.02 1.86 2pgwE1 GLN 144 HG2 -0.19 0.18 -0.35 -0.04 2.40 2.00 2pgwE1 GLN 144 HG3 -0.01 -0.02 -0.06 -0.04 2.39 2.26 2pgwE1 GLN 144 HE21 0.32 -0.05 0.01 -0.04 6.97 7.21 2pgwE1 GLN 144 HE22 0.18 0.00 -0.03 -0.04 7.69 7.80 2pgwE1 GLY 145 H -0.17 0.19 0.11 -0.55 8.43 8.01 2pgwE1 GLY 145 HA2 -0.13 -0.03 0.33 -0.51 4.01 3.68 2pgwE1 GLY 145 HA3 -0.11 0.15 0.68 -0.51 4.01 4.22 2pgwE1 GLU 146 H -0.16 0.02 0.19 -0.55 8.60 8.10 2pgwE1 GLU 146 HA -0.16 0.30 0.93 -0.75 4.29 4.60 2pgwE1 GLU 146 HB2 -0.21 -0.04 0.07 -0.04 2.09 1.86 2pgwE1 GLU 146 HB3 -0.17 0.03 0.07 -0.04 1.99 1.88 2pgwE1 GLU 146 HG2 -0.59 -0.07 -0.13 -0.04 2.34 1.51 2pgwE1 GLU 146 HG3 -0.70 0.02 -0.02 -0.04 2.34 1.60 2pgwE1 THR 147 H -0.10 -0.04 0.15 -0.55 8.28 7.75 2pgwE1 THR 147 HA -0.07 0.31 0.94 -0.75 4.39 4.82 2pgwE1 THR 147 HB -0.05 -0.01 0.14 -0.04 4.32 4.35 2pgwE1 THR 147 HG23 -0.06 0.04 -0.05 -0.04 1.22 1.11 2pgwE1 ALA 148 H -0.06 0.21 0.12 -0.55 8.40 8.13 2pgwE1 ALA 148 HA -0.08 0.14 0.36 -0.75 4.34 4.02 2pgwE1 ALA 148 HB3 -0.06 0.04 0.01 -0.04 1.41 1.35 2pgwE1 GLU 149 H -0.05 0.06 -0.14 -0.55 8.60 7.93 2pgwE1 GLU 149 HA -0.04 0.15 0.34 -0.75 4.29 3.98 2pgwE1 GLU 149 HB2 -0.04 0.03 0.08 -0.04 2.09 2.12 2pgwE1 GLU 149 HB3 -0.04 -0.08 0.06 -0.04 1.99 1.89 2pgwE1 GLU 149 HG2 -0.03 0.02 -0.22 -0.04 2.34 2.07 2pgwE1 GLU 149 HG3 -0.03 0.05 0.01 -0.04 2.34 2.33 2pgwE1 GLU 150 H -0.05 -0.01 -0.21 -0.55 8.60 7.78 2pgwE1 GLU 150 HA -0.04 0.10 0.43 -0.75 4.29 4.03 2pgwE1 GLU 150 HB2 -0.08 -0.09 0.19 -0.04 2.09 2.07 2pgwE1 GLU 150 HB3 -0.06 0.12 0.11 -0.04 1.99 2.11 2pgwE1 GLU 150 HG2 -0.04 0.11 0.05 -0.04 2.34 2.42 2pgwE1 GLU 150 HG3 -0.05 -0.09 0.09 -0.04 2.34 2.24 2pgwE1 LEU 151 H -0.07 0.43 -0.18 -0.55 8.37 8.01 2pgwE1 LEU 151 HA -0.06 0.17 0.45 -0.75 4.35 4.14 2pgwE1 LEU 151 HB2 -0.08 0.05 0.09 -0.04 1.64 1.65 2pgwE1 LEU 151 HB3 -0.09 0.02 -0.06 -0.04 1.64 1.46 2pgwE1 LEU 151 HG -0.10 -0.06 -0.22 -0.04 1.64 1.22 2pgwE1 LEU 151 HD13 -0.10 -0.00 -0.23 -0.04 0.93 0.55 2pgwE1 LEU 151 HD23 -0.13 0.13 -0.35 -0.04 0.89 0.50 2pgwE1 ALA 152 H -0.06 0.64 -0.09 -0.55 8.40 8.35 2pgwE1 ALA 152 HA -0.08 0.07 0.30 -0.75 4.34 3.88 2pgwE1 ALA 152 HB3 -0.07 0.00 -0.00 -0.04 1.41 1.31 2pgwE1 ARG 153 H -0.03 0.39 -0.30 -0.55 8.46 7.96 2pgwE1 ARG 153 HA -0.02 0.06 0.53 -0.75 4.34 4.16 2pgwE1 ARG 153 HB2 -0.02 0.09 0.22 -0.04 1.90 2.15 2pgwE1 ARG 153 HB3 -0.00 -0.03 -0.01 -0.04 1.80 1.72 2pgwE1 ARG 153 HG2 -0.01 -0.00 0.04 -0.04 1.67 1.65 2pgwE1 ARG 153 HG3 -0.02 0.04 0.03 -0.04 1.67 1.68 2pgwE1 ARG 153 HD2 -0.00 0.01 -0.00 -0.04 3.22 3.18 2pgwE1 ARG 153 HD3 -0.01 -0.01 -0.00 -0.04 3.22 3.16 2pgwE1 ASP 154 H 0.00 0.57 0.01 -0.55 8.40 8.44 2pgwE1 ASP 154 HA 0.09 0.00 0.46 -0.75 4.63 4.44 2pgwE1 ASP 154 HB2 0.01 0.07 0.22 -0.04 2.71 2.98 2pgwE1 ASP 154 HB3 0.04 0.09 0.23 -0.04 2.70 3.01 2pgwE1 ALA 155 H 0.01 0.55 -0.23 -0.55 8.40 8.18 2pgwE1 ALA 155 HA 0.15 -0.01 0.40 -0.75 4.34 4.12 2pgwE1 ALA 155 HB3 -0.17 0.05 0.06 -0.04 1.41 1.30 2pgwE1 ALA 156 H -0.02 0.44 -0.19 -0.55 8.40 8.07 2pgwE1 ALA 156 HA -0.01 0.17 0.46 -0.75 4.34 4.21 2pgwE1 ALA 156 HB3 -0.01 0.02 0.16 -0.04 1.41 1.54 2pgwE1 VAL 157 H 0.04 0.47 -0.21 -0.55 8.24 7.99 2pgwE1 VAL 157 HA 0.02 -0.01 0.39 -0.75 4.13 3.78 2pgwE1 VAL 157 HB 0.10 0.19 0.20 -0.04 2.12 2.57 2pgwE1 VAL 157 HG13 0.05 -0.02 -0.11 -0.04 0.97 0.85 2pgwE1 VAL 157 HG23 0.04 0.06 0.06 -0.04 0.95 1.08 2pgwE1 GLY 158 H -0.01 0.58 -0.10 -0.55 8.43 8.35 2pgwE1 GLY 158 HA2 -0.63 -0.04 0.37 -0.51 4.01 3.21 2pgwE1 GLY 158 HA3 -0.55 0.05 0.29 -0.51 4.01 3.29 2pgwE1 HIS 159 H 0.17 0.77 -0.08 -0.55 8.41 8.72 2pgwE1 HIS 159 HA 0.26 0.04 0.41 -0.75 4.63 4.60 2pgwE1 HIS 159 HB2 -0.10 0.07 0.15 -0.04 3.26 3.34 2pgwE1 HIS 159 HB3 -0.02 0.07 0.15 -0.04 3.20 3.35 2pgwE1 HIS 159 HD2 -0.01 -0.03 -0.07 -0.04 6.97 6.82 2pgwE1 HIS 159 HE1 0.07 -0.03 -0.02 -0.04 7.75 7.73 2pgwE1 ALA 160 H 0.04 0.51 -0.25 -0.55 8.40 8.16 2pgwE1 ALA 160 HA -0.04 0.03 0.52 -0.75 4.34 4.09 2pgwE1 ALA 160 HB3 0.01 0.00 0.13 -0.04 1.41 1.51 2pgwE1 GLN 161 H -0.05 0.42 -0.21 -0.55 8.47 8.08 2pgwE1 GLN 161 HA -0.01 0.05 0.58 -0.75 4.36 4.22 2pgwE1 GLN 161 HB2 -0.10 0.11 0.12 -0.04 2.15 2.24 2pgwE1 GLN 161 HB3 -0.01 -0.10 0.11 -0.04 2.02 1.98 2pgwE1 GLN 161 HG2 0.01 -0.07 0.03 -0.04 2.40 2.33 2pgwE1 GLN 161 HG3 -0.02 0.22 0.05 -0.04 2.39 2.60 2pgwE1 GLN 161 HE21 0.09 -0.04 -0.04 -0.04 6.97 6.93 2pgwE1 GLN 161 HE22 0.04 -0.02 -0.03 -0.04 7.69 7.63 2pgwE1 GLY 162 H -0.09 0.33 -0.42 -0.55 8.43 7.70 2pgwE1 GLY 162 HA2 -0.08 0.09 0.27 -0.51 4.01 3.78 2pgwE1 GLY 162 HA3 -0.02 0.04 0.65 -0.51 4.01 4.18 2pgwE1 GLU 163 H -0.11 0.40 -0.01 -0.55 8.60 8.34 2pgwE1 GLU 163 HA -0.15 -0.04 0.25 -0.75 4.29 3.59 2pgwE1 GLU 163 HB2 -0.47 0.02 -0.21 -0.04 2.09 1.39 2pgwE1 GLU 163 HB3 -0.63 -0.05 -0.16 -0.04 1.99 1.10 2pgwE1 GLU 163 HG2 -0.31 0.11 0.01 -0.04 2.34 2.11 2pgwE1 GLU 163 HG3 -1.01 -0.09 -0.02 -0.04 2.34 1.19 2pgwE1 ARG 164 H -0.21 0.08 0.07 -0.55 8.46 7.84 2pgwE1 ARG 164 HA -0.01 0.21 0.91 -0.75 4.34 4.70 2pgwE1 ARG 164 HB2 -0.18 0.05 0.10 -0.04 1.90 1.83 2pgwE1 ARG 164 HB3 -0.03 -0.07 0.05 -0.04 1.80 1.71 2pgwE1 ARG 164 HG2 0.05 -0.05 -0.05 -0.04 1.67 1.58 2pgwE1 ARG 164 HG3 -0.04 0.13 -0.07 -0.04 1.67 1.65 2pgwE1 ARG 164 HD2 0.13 -0.11 0.03 -0.04 3.22 3.22 2pgwE1 ARG 164 HD3 0.33 -0.01 0.06 -0.04 3.22 3.56 2pgwE1 VAL 165 H -0.23 0.11 0.08 -0.55 8.24 7.65 2pgwE1 VAL 165 HA -0.00 0.27 0.96 -0.75 4.13 4.61 2pgwE1 VAL 165 HB -0.00 -0.01 0.10 -0.04 2.12 2.16 2pgwE1 VAL 165 HG13 0.05 -0.02 -0.22 -0.04 0.97 0.74 2pgwE1 VAL 165 HG23 -0.08 0.01 -0.23 -0.04 0.95 0.61 2pgwE1 PHE 166 H 0.24 0.78 0.16 -0.55 8.34 8.97 2pgwE1 PHE 166 HA 0.13 0.07 0.82 -0.75 4.62 4.89 2pgwE1 PHE 166 HB2 0.02 0.13 0.16 -0.04 3.15 3.42 2pgwE1 PHE 166 HB3 0.04 -0.05 -0.01 -0.04 3.06 2.99 2pgwE1 PHE 166 HD2 0.13 0.13 -0.10 -0.04 7.28 7.40 2pgwE1 PHE 166 HE2 -0.03 0.00 -0.10 -0.04 7.38 7.21 2pgwE1 PHE 166 HZ 0.06 0.01 -0.28 -0.04 7.32 7.08 2pgwE1 TYR 167 H 0.10 0.52 0.31 -0.55 8.29 8.68 2pgwE1 TYR 167 HA -0.02 0.26 0.96 -0.75 4.56 5.00 2pgwE1 TYR 167 HB2 -0.22 0.00 -0.13 -0.04 3.06 2.68 2pgwE1 TYR 167 HB3 -0.50 -0.07 0.11 -0.04 2.98 2.49 2pgwE1 TYR 167 HD2 0.13 0.01 -0.15 -0.04 7.15 7.10 2pgwE1 TYR 167 HE2 0.33 -0.02 -0.17 -0.04 6.85 6.96 2pgwE1 LEU 168 H -0.29 0.77 0.34 -0.55 8.37 8.65 2pgwE1 LEU 168 HA -0.19 0.15 0.99 -0.75 4.35 4.55 2pgwE1 LEU 168 HB2 -0.09 0.02 -0.15 -0.04 1.64 1.37 2pgwE1 LEU 168 HB3 -0.13 0.03 0.01 -0.04 1.64 1.50 2pgwE1 LEU 168 HG -0.12 0.02 -0.45 -0.04 1.64 1.05 2pgwE1 LEU 168 HD13 -0.13 -0.03 -0.07 -0.04 0.93 0.66 2pgwE1 LEU 168 HD23 -0.11 -0.01 -0.25 -0.04 0.89 0.48 2pgwE1 LYS 169 H -0.19 0.20 0.12 -0.55 8.42 8.00 2pgwE1 LYS 169 HA -0.17 0.09 0.75 -0.75 4.32 4.23 2pgwE1 LYS 169 HB2 -0.08 -0.01 0.08 -0.04 1.87 1.82 2pgwE1 LYS 169 HB3 -0.11 -0.01 0.12 -0.04 1.79 1.75 2pgwE1 LYS 169 HG2 -0.04 0.08 0.06 -0.04 1.46 1.52 2pgwE1 LYS 169 HG3 0.03 -0.06 -0.01 -0.04 1.46 1.38 2pgwE1 LYS 169 HD2 -0.09 0.03 -0.52 -0.04 1.69 1.07 2pgwE1 LYS 169 HD3 -0.05 0.07 -0.10 -0.04 1.68 1.56 2pgwE1 LYS 169 HE2 -0.07 -0.02 -0.08 -0.04 2.99 2.77 2pgwE1 LYS 169 HE3 -0.05 -0.05 -0.16 -0.04 2.99 2.70 2pgwE1 VAL 170 H -0.18 0.54 0.15 -0.55 8.24 8.20 2pgwE1 VAL 170 HA -0.06 0.17 0.80 -0.75 4.13 4.29 2pgwE1 VAL 170 HB 0.13 -0.26 0.11 -0.04 2.12 2.06 2pgwE1 VAL 170 HG13 -0.02 0.04 -0.26 -0.04 0.97 0.70 2pgwE1 VAL 170 HG23 -0.19 0.02 -0.28 -0.04 0.95 0.46 2pgwE1 GLY 171 H 0.15 0.08 0.08 -0.55 8.43 8.19 2pgwE1 GLY 171 HA2 0.20 -0.03 0.27 -0.51 4.01 3.94 2pgwE1 GLY 171 HA3 -0.36 0.29 0.62 -0.51 4.01 4.05 2pgwE1 ARG 172 H 0.06 0.01 -0.11 -0.55 8.46 7.87 2pgwE1 ARG 172 HA 0.01 0.24 0.62 -0.75 4.34 4.46 2pgwE1 ARG 172 HB2 -0.00 -0.06 -0.06 -0.04 1.90 1.73 2pgwE1 ARG 172 HB3 -0.02 0.02 0.08 -0.04 1.80 1.84 2pgwE1 ARG 172 HG2 -0.04 0.07 -0.22 -0.04 1.67 1.43 2pgwE1 ARG 172 HG3 -0.04 -0.12 -0.58 -0.04 1.67 0.89 2pgwE1 ARG 172 HD2 -0.07 0.37 -0.09 -0.04 3.22 3.39 2pgwE1 ARG 172 HD3 -0.05 -0.11 -0.11 -0.04 3.22 2.92 2pgwE1 GLY 173 H 0.15 0.05 -0.43 -0.55 8.43 7.66 2pgwE1 GLY 173 HA2 0.07 0.06 0.32 -0.51 4.01 3.96 2pgwE1 GLY 173 HA3 0.04 0.21 0.78 -0.51 4.01 4.53 2pgwE1 GLU 174 H 0.02 0.21 0.11 -0.55 8.60 8.39 2pgwE1 GLU 174 HA 0.02 0.10 0.32 -0.75 4.29 3.97 2pgwE1 GLU 174 HB2 -0.05 0.05 0.13 -0.04 2.09 2.19 2pgwE1 GLU 174 HB3 -0.02 -0.06 0.14 -0.04 1.99 2.01 2pgwE1 GLU 174 HG2 -0.01 0.01 -0.25 -0.04 2.34 2.04 2pgwE1 GLU 174 HG3 -0.05 0.04 -0.02 -0.04 2.34 2.27 2pgwE1 LYS 175 H 0.00 0.11 -0.07 -0.55 8.42 7.91 2pgwE1 LYS 175 HA 0.00 0.11 0.36 -0.75 4.32 4.03 2pgwE1 LYS 175 HB2 -0.00 0.02 0.11 -0.04 1.87 1.96 2pgwE1 LYS 175 HB3 -0.00 -0.04 0.08 -0.04 1.79 1.78 2pgwE1 LYS 175 HG2 -0.01 0.00 -0.21 -0.04 1.46 1.20 2pgwE1 LYS 175 HG3 -0.01 0.03 0.01 -0.04 1.46 1.46 2pgwE1 LYS 175 HD2 -0.01 0.01 0.00 -0.04 1.69 1.66 2pgwE1 LYS 175 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.61 2pgwE1 LYS 175 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.94 2pgwE1 LYS 175 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.88 2pgwE1 LEU 176 H 0.00 0.12 -0.23 -0.55 8.37 7.72 2pgwE1 LEU 176 HA -0.02 0.02 0.42 -0.75 4.35 4.01 2pgwE1 LEU 176 HB2 -0.02 -0.02 0.08 -0.04 1.64 1.64 2pgwE1 LEU 176 HB3 -0.00 0.18 -0.03 -0.04 1.64 1.74 2pgwE1 LEU 176 HG -0.03 -0.00 -0.24 -0.04 1.64 1.32 2pgwE1 LEU 176 HD13 -0.04 -0.02 0.05 -0.04 0.93 0.87 2pgwE1 LEU 176 HD23 -0.03 0.06 0.03 -0.04 0.89 0.90 2pgwE1 ASP 177 H 0.03 0.68 -0.23 -0.55 8.40 8.33 2pgwE1 ASP 177 HA 0.00 0.03 0.33 -0.75 4.63 4.24 2pgwE1 ASP 177 HB2 0.09 0.14 0.07 -0.04 2.71 2.97 2pgwE1 ASP 177 HB3 0.12 0.05 -0.11 -0.04 2.70 2.72 2pgwE1 LEU 178 H 0.01 0.66 -0.12 -0.55 8.37 8.37 2pgwE1 LEU 178 HA -0.02 0.07 0.42 -0.75 4.35 4.06 2pgwE1 LEU 178 HB2 0.02 0.07 0.10 -0.04 1.64 1.79 2pgwE1 LEU 178 HB3 0.08 -0.00 -0.01 -0.04 1.64 1.66 2pgwE1 LEU 178 HG 0.03 0.05 0.01 -0.04 1.64 1.69 2pgwE1 LEU 178 HD13 0.03 -0.03 -0.07 -0.04 0.93 0.82 2pgwE1 LEU 178 HD23 0.14 -0.00 -0.15 -0.04 0.89 0.84 2pgwE1 GLU 179 H -0.04 0.42 -0.18 -0.55 8.60 8.26 2pgwE1 GLU 179 HA -0.07 0.06 0.48 -0.75 4.29 4.01 2pgwE1 GLU 179 HB2 -0.05 0.04 0.18 -0.04 2.09 2.22 2pgwE1 GLU 179 HB3 -0.05 -0.09 0.04 -0.04 1.99 1.85 2pgwE1 GLU 179 HG2 -0.02 -0.02 0.02 -0.04 2.34 2.28 2pgwE1 GLU 179 HG3 -0.02 0.37 0.13 -0.04 2.34 2.77 2pgwE1 ILE 180 H -0.08 0.72 -0.03 -0.55 8.25 8.31 2pgwE1 ILE 180 HA -0.10 -0.05 0.44 -0.75 4.18 3.72 2pgwE1 ILE 180 HB -0.10 -0.01 -0.06 -0.04 1.89 1.68 2pgwE1 ILE 180 HG12 -0.06 0.17 0.18 -0.04 1.49 1.73 2pgwE1 ILE 180 HG13 -0.10 0.07 -0.15 -0.04 1.21 0.99 2pgwE1 ILE 180 HG23 -0.07 0.01 -0.08 -0.04 0.93 0.75 2pgwE1 ILE 180 HD13 -0.07 -0.04 -0.09 -0.04 0.88 0.65 2pgwE1 THR 181 H -0.18 0.48 -0.25 -0.55 8.28 7.79 2pgwE1 THR 181 HA -0.20 0.04 0.37 -0.75 4.39 3.86 2pgwE1 THR 181 HB -0.45 0.04 0.08 -0.04 4.32 3.95 2pgwE1 THR 181 HG23 -0.22 0.01 -0.14 -0.04 1.22 0.82 2pgwE1 ALA 182 H -0.49 0.49 -0.17 -0.55 8.40 7.68 2pgwE1 ALA 182 HA -0.56 0.07 0.38 -0.75 4.34 3.49 2pgwE1 ALA 182 HB3 -0.17 0.01 0.10 -0.04 1.41 1.31 2pgwE1 ALA 183 H -0.17 0.49 -0.22 -0.55 8.40 7.95 2pgwE1 ALA 183 HA -0.09 0.01 0.33 -0.75 4.34 3.83 2pgwE1 ALA 183 HB3 -0.09 -0.00 0.07 -0.04 1.41 1.34 2pgwE1 VAL 184 H -0.16 0.52 -0.21 -0.55 8.24 7.84 2pgwE1 VAL 184 HA -0.15 -0.01 0.35 -0.75 4.13 3.56 2pgwE1 VAL 184 HB -0.15 0.11 0.07 -0.04 2.12 2.11 2pgwE1 VAL 184 HG13 -0.18 -0.01 -0.17 -0.04 0.97 0.57 2pgwE1 VAL 184 HG23 -0.11 0.03 -0.10 -0.04 0.95 0.73 2pgwE1 ARG 185 H -0.17 0.58 -0.16 -0.55 8.46 8.16 2pgwE1 ARG 185 HA -0.12 0.08 0.37 -0.75 4.34 3.93 2pgwE1 ARG 185 HB2 -0.05 0.05 0.12 -0.04 1.90 1.98 2pgwE1 ARG 185 HB3 -0.05 0.06 0.16 -0.04 1.80 1.93 2pgwE1 ARG 185 HG2 0.18 -0.10 -0.02 -0.04 1.67 1.69 2pgwE1 ARG 185 HG3 0.01 -0.04 -0.15 -0.04 1.67 1.45 2pgwE1 ARG 185 HD2 0.07 0.14 0.10 -0.04 3.22 3.49 2pgwE1 ARG 185 HD3 0.07 -0.06 -0.02 -0.04 3.22 3.17 2pgwE1 GLY 186 H -0.10 0.44 -0.32 -0.55 8.43 7.91 2pgwE1 GLY 186 HA2 -0.07 0.04 0.45 -0.51 4.01 3.92 2pgwE1 GLY 186 HA3 -0.07 -0.04 0.31 -0.51 4.01 3.71 2pgwE1 GLU 187 H -0.18 0.48 -0.51 -0.55 8.60 7.85 2pgwE1 GLU 187 HA -0.14 0.14 0.98 -0.75 4.29 4.52 2pgwE1 GLU 187 HB2 -0.19 0.06 0.07 -0.04 2.09 2.00 2pgwE1 GLU 187 HB3 -0.13 -0.10 0.07 -0.04 1.99 1.79 2pgwE1 GLU 187 HG2 -0.10 0.17 -0.07 -0.04 2.34 2.30 2pgwE1 GLU 187 HG3 -0.08 0.05 0.08 -0.04 2.34 2.34 2pgwE1 ILE 188 H -0.31 0.38 -0.06 -0.55 8.25 7.70 2pgwE1 ILE 188 HA -0.97 0.21 0.99 -0.75 4.18 3.66 2pgwE1 ILE 188 HB -0.57 -0.05 0.09 -0.04 1.89 1.32 2pgwE1 ILE 188 HG12 -0.33 0.17 0.01 -0.04 1.49 1.30 2pgwE1 ILE 188 HG13 -0.23 0.12 -0.25 -0.04 1.21 0.81 2pgwE1 ILE 188 HG23 -1.17 0.00 -0.18 -0.04 0.93 -0.46 2pgwE1 ILE 188 HD13 -0.26 -0.02 -0.21 -0.04 0.88 0.34 2pgwE1 GLY 189 H -0.29 0.11 -0.21 -0.55 8.43 7.50 2pgwE1 GLY 189 HA2 -0.10 0.01 0.29 -0.51 4.01 3.70 2pgwE1 GLY 189 HA3 -0.11 -0.03 0.42 -0.51 4.01 3.78 2pgwE1 ASP 190 H 0.02 0.06 0.18 -0.55 8.40 8.12 2pgwE1 ASP 190 HA 0.00 0.28 0.87 -0.75 4.63 5.02 2pgwE1 ASP 190 HB2 0.03 -0.06 0.11 -0.04 2.71 2.76 2pgwE1 ASP 190 HB3 0.03 0.01 0.20 -0.04 2.70 2.90 2pgwE1 ALA 191 H 0.03 0.47 -0.18 -0.55 8.40 8.18 2pgwE1 ALA 191 HA 0.14 -0.03 0.48 -0.75 4.34 4.17 2pgwE1 ALA 191 HB3 0.32 0.01 0.10 -0.04 1.41 1.79 2pgwE1 ARG 192 H 0.13 0.18 0.26 -0.55 8.46 8.48 2pgwE1 ARG 192 HA 0.07 0.10 0.49 -0.75 4.34 4.24 2pgwE1 ARG 192 HB2 0.06 0.16 0.27 -0.04 1.90 2.36 2pgwE1 ARG 192 HB3 0.03 -0.09 0.00 -0.04 1.80 1.70 2pgwE1 ARG 192 HG2 0.04 0.03 0.06 -0.04 1.67 1.77 2pgwE1 ARG 192 HG3 0.06 0.02 0.11 -0.04 1.67 1.81 2pgwE1 ARG 192 HD2 0.02 -0.06 -0.04 -0.04 3.22 3.10 2pgwE1 ARG 192 HD3 0.04 0.00 -0.01 -0.04 3.22 3.22 2pgwE1 LEU 193 H 0.03 0.21 0.28 -0.55 8.37 8.34 2pgwE1 LEU 193 HA 0.11 0.18 0.97 -0.75 4.35 4.85 2pgwE1 LEU 193 HB2 0.03 0.10 -0.11 -0.04 1.64 1.62 2pgwE1 LEU 193 HB3 0.02 0.18 0.17 -0.04 1.64 1.97 2pgwE1 LEU 193 HG -0.02 -0.11 -0.34 -0.04 1.64 1.13 2pgwE1 LEU 193 HD13 0.00 0.00 -0.11 -0.04 0.93 0.78 2pgwE1 LEU 193 HD23 -0.04 0.01 -0.11 -0.04 0.89 0.71 2pgwE1 ARG 194 H -0.01 0.91 0.39 -0.55 8.46 9.20 2pgwE1 ARG 194 HA -0.28 0.12 1.04 -0.75 4.34 4.46 2pgwE1 ARG 194 HB2 0.05 -0.02 0.05 -0.04 1.90 1.95 2pgwE1 ARG 194 HB3 -0.48 -0.00 -0.05 -0.04 1.80 1.23 2pgwE1 ARG 194 HG2 -1.04 -0.00 -0.14 -0.04 1.67 0.45 2pgwE1 ARG 194 HG3 -0.23 -0.03 -0.31 -0.04 1.67 1.05 2pgwE1 ARG 194 HD2 0.06 0.01 -0.19 -0.04 3.22 3.06 2pgwE1 ARG 194 HD3 -0.33 -0.03 -0.17 -0.04 3.22 2.66 2pgwE1 LEU 195 H -0.08 0.62 0.37 -0.55 8.37 8.73 2pgwE1 LEU 195 HA -0.23 0.33 1.15 -0.75 4.35 4.85 2pgwE1 LEU 195 HB2 0.03 -0.03 0.08 -0.04 1.64 1.69 2pgwE1 LEU 195 HB3 -0.04 -0.06 -0.05 -0.04 1.64 1.45 2pgwE1 LEU 195 HG -0.01 0.04 -0.22 -0.04 1.64 1.40 2pgwE1 LEU 195 HD13 0.08 -0.01 -0.13 -0.04 0.93 0.84 2pgwE1 LEU 195 HD23 -0.07 0.03 -0.22 -0.04 0.89 0.59 2pgwE1 ASP 196 H -0.31 0.77 0.31 -0.55 8.40 8.62 2pgwE1 ASP 196 HA -0.06 0.09 0.98 -0.75 4.63 4.88 2pgwE1 ASP 196 HB2 -0.45 0.05 -0.09 -0.04 2.71 2.18 2pgwE1 ASP 196 HB3 -0.20 0.01 0.10 -0.04 2.70 2.56 2pgwE1 ALA 197 H -0.18 0.52 0.10 -0.55 8.40 8.29 2pgwE1 ALA 197 HA -0.68 0.01 0.28 -0.75 4.34 3.20 2pgwE1 ALA 197 HB3 -0.93 0.03 -0.07 -0.04 1.41 0.40 2pgwE1 ASN 198 H -0.12 0.05 -0.31 -0.55 8.53 7.60 2pgwE1 ASN 198 HA -0.03 -0.04 0.27 -0.75 4.76 4.21 2pgwE1 ASN 198 HB2 -0.01 0.02 -0.14 -0.04 2.88 2.71 2pgwE1 ASN 198 HB3 -0.09 0.16 -0.13 -0.04 2.79 2.69 2pgwE1 ASN 198 HD21 0.13 -0.07 0.02 -0.04 7.03 7.07 2pgwE1 ASN 198 HD22 0.04 0.06 0.04 -0.04 7.74 7.83 2pgwE1 GLU 199 H -0.12 0.68 -0.05 -0.55 8.60 8.56 2pgwE1 GLU 199 HA -0.09 0.10 -0.21 -0.75 4.29 3.33 2pgwE1 GLU 199 HB2 -0.05 0.21 -0.09 -0.04 2.09 2.13 2pgwE1 GLU 199 HB3 -0.08 -0.17 0.05 -0.04 1.99 1.76 2pgwE1 GLU 199 HG2 -0.14 0.12 -0.01 -0.04 2.34 2.26 2pgwE1 GLU 199 HG3 -0.08 -0.06 -0.23 -0.04 2.34 1.92 2pgwE1 GLY 200 H -0.28 0.55 -0.64 -0.55 8.43 7.51 2pgwE1 GLY 200 HA2 -0.06 0.01 0.40 -0.51 4.01 3.85 2pgwE1 GLY 200 HA3 -0.24 0.07 0.36 -0.51 4.01 3.68 2pgwE1 TRP 201 H 0.01 0.53 -0.16 -0.55 7.97 7.81 2pgwE1 TRP 201 HA -0.02 0.14 1.17 -0.75 4.62 5.15 2pgwE1 TRP 201 HB2 -0.02 0.15 0.01 -0.04 3.23 3.33 2pgwE1 TRP 201 HB3 -0.05 -0.07 -0.08 -0.04 3.23 2.99 2pgwE1 TRP 201 HD1 -0.03 0.11 -0.13 -0.04 7.22 7.13 2pgwE1 TRP 201 HE1 -0.03 -0.20 -0.08 -0.04 10.20 9.85 2pgwE1 TRP 201 HE3 -0.01 -0.01 -0.02 -0.04 7.59 7.50 2pgwE1 TRP 201 HZ2 -0.02 -0.18 -0.07 -0.04 7.44 7.13 2pgwE1 TRP 201 HZ3 0.01 0.06 -0.05 -0.04 7.13 7.11 2pgwE1 TRP 201 HH2 -0.01 0.01 -0.10 -0.04 7.19 7.06 2pgwE1 SER 202 H 0.14 0.05 0.17 -0.55 8.46 8.28 2pgwE1 SER 202 HA 0.09 0.15 0.58 -0.75 4.49 4.56 2pgwE1 SER 202 HB2 0.10 0.00 0.17 -0.04 3.95 4.19 2pgwE1 SER 202 HB3 0.09 0.11 0.14 -0.04 3.93 4.23 2pgwE1 VAL 203 H 0.03 0.16 0.17 -0.55 8.24 8.05 2pgwE1 VAL 203 HA -0.03 0.16 0.33 -0.75 4.13 3.84 2pgwE1 VAL 203 HB -0.07 -0.08 0.16 -0.04 2.12 2.10 2pgwE1 VAL 203 HG13 -0.44 0.03 -0.16 -0.04 0.97 0.37 2pgwE1 VAL 203 HG23 -0.13 0.03 0.10 -0.04 0.95 0.92 2pgwE1 HIS 204 H 0.16 0.08 -0.07 -0.55 8.41 8.03 2pgwE1 HIS 204 HA -0.05 0.19 0.49 -0.75 4.63 4.49 2pgwE1 HIS 204 HB2 -0.03 0.08 0.08 -0.04 3.26 3.35 2pgwE1 HIS 204 HB3 -0.03 -0.00 0.09 -0.04 3.20 3.22 2pgwE1 HIS 204 HD2 -0.04 0.03 -0.09 -0.04 6.97 6.82 2pgwE1 HIS 204 HE1 -0.01 0.01 -0.01 -0.04 7.75 7.71 2pgwE1 ASP 205 H -0.36 0.03 -0.29 -0.55 8.40 7.24 2pgwE1 ASP 205 HA -0.54 0.06 0.46 -0.75 4.63 3.86 2pgwE1 ASP 205 HB2 -0.19 -0.08 0.14 -0.04 2.71 2.54 2pgwE1 ASP 205 HB3 -0.44 0.05 -0.00 -0.04 2.70 2.27 2pgwE1 ALA 206 H -0.13 0.48 -0.26 -0.55 8.40 7.94 2pgwE1 ALA 206 HA -0.46 0.00 0.32 -0.75 4.34 3.45 2pgwE1 ALA 206 HB3 0.16 0.04 -0.06 -0.04 1.41 1.52 2pgwE1 ILE 207 H -0.11 0.25 -0.27 -0.55 8.25 7.57 2pgwE1 ILE 207 HA -0.05 0.07 0.36 -0.75 4.18 3.82 2pgwE1 ILE 207 HB -0.03 -0.01 0.16 -0.04 1.89 1.97 2pgwE1 ILE 207 HG12 0.02 0.06 0.01 -0.04 1.49 1.53 2pgwE1 ILE 207 HG13 -0.02 0.08 0.06 -0.04 1.21 1.30 2pgwE1 ILE 207 HG23 -0.00 -0.01 -0.15 -0.04 0.93 0.72 2pgwE1 ILE 207 HD13 0.04 -0.04 -0.08 -0.04 0.88 0.77 2pgwE1 ASN 208 H -0.18 0.44 -0.15 -0.55 8.53 8.10 2pgwE1 ASN 208 HA -0.10 0.03 0.30 -0.75 4.76 4.24 2pgwE1 ASN 208 HB2 -0.24 0.06 0.18 -0.04 2.88 2.85 2pgwE1 ASN 208 HB3 -0.14 -0.09 0.13 -0.04 2.79 2.66 2pgwE1 ASN 208 HD21 0.09 -0.05 -0.00 -0.04 7.03 7.03 2pgwE1 ASN 208 HD22 -0.08 -0.07 -0.00 -0.04 7.74 7.55 2pgwE1 CYS 210 HA 0.01 -0.11 0.29 -0.75 4.58 4.01 2pgwE1 CYS 210 HB2 -0.03 0.16 0.11 -0.04 2.97 3.17 2pgwE1 CYS 210 HB3 0.02 -0.13 -0.02 -0.04 2.97 2.80 2pgwE1 ARG 211 H -0.08 0.55 -0.83 -0.55 8.46 7.55 2pgwE1 ARG 211 HA -0.03 0.01 0.49 -0.75 4.34 4.06 2pgwE1 ARG 211 HB2 -0.04 0.06 0.12 -0.04 1.90 2.00 2pgwE1 ARG 211 HB3 -0.06 0.14 0.20 -0.04 1.80 2.03 2pgwE1 ARG 211 HG2 -0.04 -0.04 -0.19 -0.04 1.67 1.36 2pgwE1 ARG 211 HG3 -0.03 -0.02 0.06 -0.04 1.67 1.64 2pgwE1 ARG 211 HD2 -0.03 -0.05 -0.01 -0.04 3.22 3.10 2pgwE1 ARG 211 HD3 -0.02 0.03 0.01 -0.04 3.22 3.19 2pgwE1 LYS 212 H -0.08 0.57 0.26 -0.55 8.42 8.62 2pgwE1 LYS 212 HA -0.04 0.07 0.47 -0.75 4.32 4.06 2pgwE1 LYS 212 HB2 -0.06 0.03 -0.02 -0.04 1.87 1.77 2pgwE1 LYS 212 HB3 -0.01 -0.06 0.04 -0.04 1.79 1.71 2pgwE1 LYS 212 HG2 -0.04 -0.03 0.04 -0.04 1.46 1.39 2pgwE1 LYS 212 HG3 -0.07 0.17 0.11 -0.04 1.46 1.63 2pgwE1 LYS 212 HD2 -0.09 -0.01 0.01 -0.04 1.69 1.56 2pgwE1 LYS 212 HD3 -0.04 -0.07 -0.01 -0.04 1.68 1.53 2pgwE1 LYS 212 HE2 -0.04 -0.00 0.01 -0.04 2.99 2.92 2pgwE1 LYS 212 HE3 -0.06 0.04 0.04 -0.04 2.99 2.97 2pgwE1 LEU 213 H -0.00 0.23 -0.52 -0.55 8.37 7.53 2pgwE1 LEU 213 HA 0.22 0.13 0.69 -0.75 4.35 4.64 2pgwE1 LEU 213 HB2 0.08 0.13 -0.00 -0.04 1.64 1.81 2pgwE1 LEU 213 HB3 0.15 -0.00 -0.06 -0.04 1.64 1.69 2pgwE1 LEU 213 HG 0.07 -0.08 -0.25 -0.04 1.64 1.34 2pgwE1 LEU 213 HD13 0.21 0.01 -0.11 -0.04 0.93 0.99 2pgwE1 LEU 213 HD23 0.15 -0.00 -0.15 -0.04 0.89 0.85 2pgwE1 GLU 214 H -0.01 0.41 -0.15 -0.55 8.60 8.30 2pgwE1 GLU 214 HA 0.02 0.01 0.31 -0.75 4.29 3.87 2pgwE1 GLU 214 HB2 -0.04 0.08 0.12 -0.04 2.09 2.21 2pgwE1 GLU 214 HB3 -0.02 -0.03 0.01 -0.04 1.99 1.91 2pgwE1 GLU 214 HG2 0.01 -0.05 0.01 -0.04 2.34 2.28 2pgwE1 GLU 214 HG3 -0.00 0.38 0.22 -0.04 2.34 2.89 2pgwE1 LYS 215 H -0.17 0.16 -0.42 -0.55 8.42 7.44 2pgwE1 LYS 215 HA -0.15 0.05 0.35 -0.75 4.32 3.81 2pgwE1 LYS 215 HB2 -0.31 -0.02 0.06 -0.04 1.87 1.56 2pgwE1 LYS 215 HB3 -0.24 -0.02 0.05 -0.04 1.79 1.55 2pgwE1 LYS 215 HG2 -0.98 0.01 -0.12 -0.04 1.46 0.33 2pgwE1 LYS 215 HG3 -1.29 -0.02 -0.18 -0.04 1.46 -0.07 2pgwE1 LYS 215 HD2 -0.22 0.02 0.01 -0.04 1.69 1.46 2pgwE1 LYS 215 HD3 -0.30 0.03 0.03 -0.04 1.68 1.39 2pgwE1 LYS 215 HE2 -0.20 -0.01 -0.01 -0.04 2.99 2.73 2pgwE1 LYS 215 HE3 -0.11 -0.05 0.00 -0.04 2.99 2.79 2pgwE1 TYR 216 H -0.13 0.52 -0.45 -0.55 8.29 7.68 2pgwE1 TYR 216 HA -0.02 0.14 0.63 -0.75 4.56 4.56 2pgwE1 TYR 216 HB2 -0.01 0.07 -0.05 -0.04 3.06 3.02 2pgwE1 TYR 216 HB3 -0.03 0.02 0.03 -0.04 2.98 2.97 2pgwE1 TYR 216 HD2 -0.02 0.07 -0.03 -0.04 7.15 7.13 2pgwE1 TYR 216 HE2 -0.02 -0.01 -0.01 -0.04 6.85 6.76 2pgwE1 ASP 217 H 0.00 0.39 -0.38 -0.55 8.40 7.87 2pgwE1 ASP 217 HA 0.03 0.01 0.32 -0.75 4.63 4.23 2pgwE1 ASP 217 HB2 0.02 -0.03 -0.10 -0.04 2.71 2.55 2pgwE1 ASP 217 HB3 0.04 0.18 0.02 -0.04 2.70 2.89 2pgwE1 ILE 218 H 0.05 0.11 0.01 -0.55 8.25 7.87 2pgwE1 ILE 218 HA 0.02 0.27 0.82 -0.75 4.18 4.54 2pgwE1 ILE 218 HB 0.07 -0.03 -0.03 -0.04 1.89 1.86 2pgwE1 ILE 218 HG12 0.10 0.02 -0.30 -0.04 1.49 1.27 2pgwE1 ILE 218 HG13 0.10 -0.10 -0.19 -0.04 1.21 0.98 2pgwE1 ILE 218 HG23 0.04 -0.05 -0.15 -0.04 0.93 0.73 2pgwE1 ILE 218 HD13 0.07 0.05 -0.33 -0.04 0.88 0.62 2pgwE1 GLU 219 H -0.04 0.61 0.35 -0.55 8.60 8.97 2pgwE1 GLU 219 HA 0.05 0.07 0.44 -0.75 4.29 4.09 2pgwE1 GLU 219 HB2 -0.04 -0.04 0.09 -0.04 2.09 2.07 2pgwE1 GLU 219 HB3 -0.27 -0.04 -0.01 -0.04 1.99 1.64 2pgwE1 GLU 219 HG2 0.17 -0.00 -0.21 -0.04 2.34 2.25 2pgwE1 GLU 219 HG3 0.08 0.02 0.03 -0.04 2.34 2.43 2pgwE1 PHE 220 H -0.12 0.18 0.08 -0.55 8.34 7.93 2pgwE1 PHE 220 HA 0.06 0.20 0.21 -0.75 4.62 4.34 2pgwE1 PHE 220 HB2 0.05 0.03 -0.14 -0.04 3.15 3.05 2pgwE1 PHE 220 HB3 0.05 0.28 0.05 -0.04 3.06 3.40 2pgwE1 PHE 220 HD2 0.07 0.06 -0.58 -0.04 7.28 6.78 2pgwE1 PHE 220 HE2 0.13 -0.03 -0.22 -0.04 7.38 7.22 2pgwE1 PHE 220 HZ 0.13 0.00 -0.20 -0.04 7.32 7.21 2pgwE1 ILE 221 H 0.29 0.74 0.24 -0.55 8.25 8.98 2pgwE1 ILE 221 HA 0.19 0.24 1.03 -0.75 4.18 4.88 2pgwE1 ILE 221 HB 0.20 0.09 0.08 -0.04 1.89 2.22 2pgwE1 ILE 221 HG12 0.16 -0.03 -0.06 -0.04 1.49 1.52 2pgwE1 ILE 221 HG13 0.17 0.02 -0.27 -0.04 1.21 1.08 2pgwE1 ILE 221 HG23 0.20 -0.04 -0.19 -0.04 0.93 0.87 2pgwE1 ILE 221 HD13 0.29 -0.00 -0.06 -0.04 0.88 1.07 2pgwE1 GLU 222 H 0.17 0.77 0.40 -0.55 8.60 9.40 2pgwE1 GLU 222 HA 0.09 0.17 0.91 -0.75 4.29 4.70 2pgwE1 GLU 222 HB2 0.45 0.08 -0.02 -0.04 2.09 2.56 2pgwE1 GLU 222 HB3 0.19 -0.16 0.12 -0.04 1.99 2.10 2pgwE1 GLU 222 HG2 0.10 -0.12 -0.15 -0.04 2.34 2.14 2pgwE1 GLU 222 HG3 0.07 0.08 -0.13 -0.04 2.34 2.31 2pgwE1 GLN 223 H 0.00 0.91 0.37 -0.55 8.47 9.20 2pgwE1 GLN 223 HA -0.02 0.11 0.40 -0.75 4.36 4.10 2pgwE1 GLN 223 HB2 -0.03 -0.08 0.14 -0.04 2.15 2.14 2pgwE1 GLN 223 HB3 -0.04 -0.05 0.06 -0.04 2.02 1.95 2pgwE1 GLN 223 HG2 -0.09 -0.12 0.08 -0.04 2.40 2.23 2pgwE1 GLN 223 HG3 -0.08 0.17 0.01 -0.04 2.39 2.45 2pgwE1 GLN 223 HE21 -0.06 0.09 -0.10 -0.04 6.97 6.85 2pgwE1 GLN 223 HE22 -0.07 0.59 -0.13 -0.04 7.69 8.04 2pgwE1 PRO 224 HA -0.14 -0.00 0.39 -0.51 4.44 4.18 2pgwE1 PRO 224 HB2 0.38 0.02 -0.09 -0.04 2.28 2.55 2pgwE1 PRO 224 HB3 0.31 0.05 -0.05 -0.04 2.02 2.29 2pgwE1 PRO 224 HG2 0.10 0.00 -0.04 -0.04 2.03 2.05 2pgwE1 PRO 224 HG3 0.13 0.14 -0.07 -0.04 2.03 2.19 2pgwE1 PRO 224 HD2 0.03 0.09 0.07 -0.04 3.68 3.84 2pgwE1 PRO 224 HD3 0.07 0.21 -0.22 -0.04 3.65 3.67 2pgwE1 THR 225 H 0.02 0.10 -0.24 -0.55 8.28 7.62 2pgwE1 THR 225 HA 0.06 0.44 0.98 -0.75 4.39 5.11 2pgwE1 THR 225 HB 0.03 -0.06 0.06 -0.04 4.32 4.31 2pgwE1 THR 225 HG23 0.07 0.03 -0.22 -0.04 1.22 1.06 2pgwE1 VAL 226 H 0.03 0.15 0.14 -0.55 8.24 8.00 2pgwE1 VAL 226 HA -0.10 0.06 0.43 -0.75 4.13 3.77 2pgwE1 VAL 226 HB 0.07 0.09 0.17 -0.04 2.12 2.40 2pgwE1 VAL 226 HG13 0.09 -0.04 0.04 -0.04 0.97 1.03 2pgwE1 VAL 226 HG23 0.10 -0.03 0.02 -0.04 0.95 0.99 2pgwE1 SER 227 H -0.42 0.11 0.17 -0.55 8.46 7.77 2pgwE1 SER 227 HA -0.21 0.13 0.26 -0.75 4.49 3.92 2pgwE1 SER 227 HB2 -0.38 0.12 -0.51 -0.04 3.95 3.14 2pgwE1 SER 227 HB3 -0.36 -0.06 -0.01 -0.04 3.93 3.45 2pgwE1 TRP 228 H -0.85 0.03 -0.25 -0.55 7.97 6.35 2pgwE1 TRP 228 HA 0.00 0.13 0.38 -0.75 4.62 4.38 2pgwE1 TRP 228 HB2 0.01 0.00 -0.04 -0.04 3.23 3.16 2pgwE1 TRP 228 HB3 0.00 0.02 0.10 -0.04 3.23 3.31 2pgwE1 TRP 228 HD1 0.02 0.01 -0.01 -0.04 7.22 7.19 2pgwE1 TRP 228 HE1 0.02 0.02 0.00 -0.04 10.20 10.20 2pgwE1 TRP 228 HE3 -0.05 0.05 -0.03 -0.04 7.59 7.52 2pgwE1 TRP 228 HZ2 0.01 0.00 -0.01 -0.04 7.44 7.40 2pgwE1 TRP 228 HZ3 -0.17 0.03 -0.04 -0.04 7.13 6.91 2pgwE1 TRP 228 HH2 -0.08 0.01 -0.03 -0.04 7.19 7.05 2pgwE1 SER 229 H 0.06 0.32 -0.42 -0.55 8.46 7.87 2pgwE1 SER 229 HA 0.11 0.19 1.06 -0.75 4.49 5.09 2pgwE1 SER 229 HB2 0.12 0.00 -0.04 -0.04 3.95 3.99 2pgwE1 SER 229 HB3 0.08 0.05 0.13 -0.04 3.93 4.15 2pgwE1 ILE 230 H 0.06 0.20 0.12 -0.55 8.25 8.08 2pgwE1 ILE 230 HA 0.02 0.10 0.46 -0.75 4.18 4.01 2pgwE1 ILE 230 HB 0.04 -0.01 0.09 -0.04 1.89 1.97 2pgwE1 ILE 230 HG12 0.02 -0.00 -0.02 -0.04 1.49 1.44 2pgwE1 ILE 230 HG13 0.05 0.01 -0.00 -0.04 1.21 1.23 2pgwE1 ILE 230 HG23 0.01 0.01 -0.15 -0.04 0.93 0.76 2pgwE1 ILE 230 HD13 0.05 -0.00 0.01 -0.04 0.88 0.89 2pgwE1 PRO 231 HA 0.05 0.18 0.44 -0.51 4.44 4.60 2pgwE1 PRO 231 HB2 0.07 -0.06 0.01 -0.04 2.28 2.26 2pgwE1 PRO 231 HB3 0.05 0.06 0.05 -0.04 2.02 2.14 2pgwE1 PRO 231 HG2 0.05 0.02 0.06 -0.04 2.03 2.11 2pgwE1 PRO 231 HG3 0.04 0.10 0.03 -0.04 2.03 2.16 2pgwE1 PRO 231 HD2 0.06 -0.01 0.13 -0.04 3.68 3.82 2pgwE1 PRO 231 HD3 0.05 0.09 0.16 -0.04 3.65 3.91 2pgwE1 ALA 232 H 0.07 0.05 -0.44 -0.55 8.40 7.54 2pgwE1 ALA 232 HA 0.11 0.02 0.24 -0.75 4.34 3.96 2pgwE1 ALA 232 HB3 0.05 0.03 0.08 -0.04 1.41 1.53 2pgwE1 ALA 234 HA 0.03 0.07 0.38 -0.75 4.34 4.06 2pgwE1 ALA 234 HB3 0.03 0.01 0.05 -0.04 1.41 1.45 2pgwE1 HIS 235 H 0.16 0.61 -0.88 -0.55 8.41 7.76 2pgwE1 HIS 235 HA 0.02 -0.01 0.37 -0.75 4.63 4.26 2pgwE1 HIS 235 HB2 0.03 0.08 0.07 -0.04 3.26 3.39 2pgwE1 HIS 235 HB3 0.03 0.18 0.19 -0.04 3.20 3.57 2pgwE1 HIS 235 HD2 0.03 -0.04 -0.04 -0.04 6.97 6.88 2pgwE1 HIS 235 HE1 0.03 -0.03 -0.06 -0.04 7.75 7.64 2pgwE1 VAL 236 H 0.09 0.46 0.25 -0.55 8.24 8.49 2pgwE1 VAL 236 HA 0.07 0.01 0.42 -0.75 4.13 3.88 2pgwE1 VAL 236 HB 0.06 0.02 0.03 -0.04 2.12 2.18 2pgwE1 VAL 236 HG13 0.07 -0.01 -0.18 -0.04 0.97 0.80 2pgwE1 VAL 236 HG23 -0.02 0.06 0.04 -0.04 0.95 0.99 2pgwE1 ARG 237 H 0.06 0.15 -0.18 -0.55 8.46 7.95 2pgwE1 ARG 237 HA 0.05 0.00 0.32 -0.75 4.34 3.96 2pgwE1 ARG 237 HB2 0.03 -0.03 0.11 -0.04 1.90 1.97 2pgwE1 ARG 237 HB3 0.03 0.18 0.11 -0.04 1.80 2.07 2pgwE1 ARG 237 HG2 0.02 0.06 -0.21 -0.04 1.67 1.51 2pgwE1 ARG 237 HG3 0.02 -0.18 0.05 -0.04 1.67 1.52 2pgwE1 ARG 237 HD2 0.00 -0.09 -0.22 -0.04 3.22 2.87 2pgwE1 ARG 237 HD3 0.00 -0.01 -0.38 -0.04 3.22 2.79 2pgwE1 GLU 238 H 0.06 0.62 -0.15 -0.55 8.60 8.58 2pgwE1 GLU 238 HA 0.03 0.04 0.38 -0.75 4.29 3.99 2pgwE1 GLU 238 HB2 0.04 0.08 0.09 -0.04 2.09 2.25 2pgwE1 GLU 238 HB3 0.01 -0.11 0.04 -0.04 1.99 1.89 2pgwE1 GLU 238 HG2 0.01 -0.05 0.03 -0.04 2.34 2.30 2pgwE1 GLU 238 HG3 0.02 0.12 0.06 -0.04 2.34 2.50 2pgwE1 LYS 239 H 0.07 0.28 -0.49 -0.55 8.42 7.73 2pgwE1 LYS 239 HA 0.04 0.11 0.84 -0.75 4.32 4.55 2pgwE1 LYS 239 HB2 0.08 0.08 0.16 -0.04 1.87 2.15 2pgwE1 LYS 239 HB3 0.05 -0.13 -0.01 -0.04 1.79 1.66 2pgwE1 LYS 239 HG2 0.13 0.18 -0.00 -0.04 1.46 1.72 2pgwE1 LYS 239 HG3 0.13 -0.15 -0.01 -0.04 1.46 1.40 2pgwE1 LYS 239 HD2 0.03 0.13 -0.09 -0.04 1.69 1.73 2pgwE1 LYS 239 HD3 0.04 -0.08 -0.04 -0.04 1.68 1.56 2pgwE1 LYS 239 HE2 0.04 -0.09 -0.00 -0.04 2.99 2.89 2pgwE1 LYS 239 HE3 0.03 0.05 0.05 -0.04 2.99 3.08 2pgwE1 VAL 240 H 0.04 0.46 0.08 -0.55 8.24 8.27 2pgwE1 VAL 240 HA 0.02 0.07 0.73 -0.75 4.13 4.19 2pgwE1 VAL 240 HB 0.03 -0.18 0.07 -0.04 2.12 2.00 2pgwE1 VAL 240 HG13 0.02 0.03 -0.01 -0.04 0.97 0.96 2pgwE1 VAL 240 HG23 0.06 0.11 -0.05 -0.04 0.95 1.02 2pgwE1 GLY 241 H 0.02 0.05 0.12 -0.55 8.43 8.07 2pgwE1 GLY 241 HA2 0.02 0.16 0.48 -0.51 4.01 4.17 2pgwE1 GLY 241 HA3 0.02 -0.06 0.30 -0.51 4.01 3.77 2pgwE1 ILE 242 H 0.05 -0.02 -0.20 -0.55 8.25 7.53 2pgwE1 ILE 242 HA 0.07 0.23 0.69 -0.75 4.18 4.42 2pgwE1 ILE 242 HB 0.09 -0.08 0.01 -0.04 1.89 1.87 2pgwE1 ILE 242 HG12 0.06 0.10 -0.06 -0.04 1.49 1.55 2pgwE1 ILE 242 HG13 0.05 -0.12 -0.08 -0.04 1.21 1.01 2pgwE1 ILE 242 HG23 0.13 0.09 -0.19 -0.04 0.93 0.92 2pgwE1 ILE 242 HD13 0.08 -0.03 -0.08 -0.04 0.88 0.80 2pgwE1 PRO 243 HA 0.06 0.10 0.45 -0.51 4.44 4.53 2pgwE1 PRO 243 HB2 0.17 -0.02 0.11 -0.04 2.28 2.50 2pgwE1 PRO 243 HB3 0.06 0.00 0.10 -0.04 2.02 2.14 2pgwE1 PRO 243 HG2 0.11 0.09 0.15 -0.04 2.03 2.34 2pgwE1 PRO 243 HG3 0.07 0.05 0.08 -0.04 2.03 2.18 2pgwE1 PRO 243 HD2 0.13 0.21 0.15 -0.04 3.68 4.13 2pgwE1 PRO 243 HD3 0.08 0.22 0.27 -0.04 3.65 4.18 2pgwE1 ILE 244 H 0.02 0.20 0.21 -0.55 8.25 8.13 2pgwE1 ILE 244 HA 0.06 0.30 1.05 -0.75 4.18 4.84 2pgwE1 ILE 244 HB 0.02 0.03 0.17 -0.04 1.89 2.06 2pgwE1 ILE 244 HG12 0.06 0.20 -0.11 -0.04 1.49 1.60 2pgwE1 ILE 244 HG13 0.06 -0.08 -0.10 -0.04 1.21 1.05 2pgwE1 ILE 244 HG23 0.03 -0.03 -0.13 -0.04 0.93 0.75 2pgwE1 ILE 244 HD13 0.12 -0.00 -0.10 -0.04 0.88 0.85 2pgwE1 VAL 245 H -0.06 0.52 0.27 -0.55 8.24 8.41 2pgwE1 VAL 245 HA -0.20 0.15 0.98 -0.75 4.13 4.31 2pgwE1 VAL 245 HB -0.41 -0.10 -0.05 -0.04 2.12 1.53 2pgwE1 VAL 245 HG13 -0.25 0.04 -0.22 -0.04 0.97 0.49 2pgwE1 VAL 245 HG23 -1.24 0.03 -0.29 -0.04 0.95 -0.59 2pgwE1 ALA 246 H -0.10 0.27 0.20 -0.55 8.40 8.21 2pgwE1 ALA 246 HA -0.05 -0.01 0.65 -0.75 4.34 4.17 2pgwE1 ALA 246 HB3 -0.05 0.04 0.01 -0.04 1.41 1.37 2pgwE1 ASP 247 H -0.07 -0.02 0.15 -0.55 8.40 7.91 2pgwE1 ASP 247 HA -0.15 0.54 1.04 -0.75 4.63 5.30 2pgwE1 ASP 247 HB2 -0.02 0.04 -0.10 -0.04 2.71 2.59 2pgwE1 ASP 247 HB3 -0.07 -0.21 0.21 -0.04 2.70 2.59 2pgwE1 GLN 248 H -0.10 0.12 0.15 -0.55 8.47 8.09 2pgwE1 GLN 248 HA 0.06 0.16 0.31 -0.75 4.36 4.14 2pgwE1 GLN 248 HB2 -0.13 -0.03 0.08 -0.04 2.15 2.03 2pgwE1 GLN 248 HB3 -0.11 0.02 0.07 -0.04 2.02 1.96 2pgwE1 GLN 248 HG2 -0.00 0.02 0.00 -0.04 2.40 2.38 2pgwE1 GLN 248 HG3 -0.03 0.05 0.01 -0.04 2.39 2.38 2pgwE1 GLN 248 HE21 0.05 -0.02 -0.03 -0.04 6.97 6.92 2pgwE1 GLN 248 HE22 0.06 0.03 -0.04 -0.04 7.69 7.70 2pgwE1 ALA 249 H -0.06 -0.14 -0.51 -0.55 8.40 7.15 2pgwE1 ALA 249 HA -0.08 0.23 0.45 -0.75 4.34 4.19 2pgwE1 ALA 249 HB3 -0.04 -0.01 -0.01 -0.04 1.41 1.31 2pgwE1 ALA 250 H -0.00 0.50 -0.36 -0.55 8.40 7.99 2pgwE1 ALA 250 HA 0.08 0.04 0.82 -0.75 4.34 4.52 2pgwE1 ALA 250 HB3 -0.03 0.04 -0.15 -0.04 1.41 1.22 2pgwE1 PHE 251 H 0.23 -0.00 0.08 -0.55 8.34 8.10 2pgwE1 PHE 251 HA -0.03 0.17 0.88 -0.75 4.62 4.89 2pgwE1 PHE 251 HB2 0.03 -0.04 0.07 -0.04 3.15 3.17 2pgwE1 PHE 251 HB3 0.03 0.09 -0.04 -0.04 3.06 3.10 2pgwE1 PHE 251 HD2 -0.02 0.09 -0.22 -0.04 7.28 7.09 2pgwE1 PHE 251 HE2 -0.05 -0.04 -0.03 -0.04 7.38 7.22 2pgwE1 PHE 251 HZ -0.01 -0.06 -0.05 -0.04 7.32 7.16 2pgwE1 THR 252 H 0.19 -0.04 0.17 -0.55 8.28 8.06 2pgwE1 THR 252 HA 0.08 0.40 0.85 -0.75 4.39 4.97 2pgwE1 THR 252 HB 0.19 -0.01 0.20 -0.04 4.32 4.65 2pgwE1 THR 252 HG23 0.15 0.05 0.04 -0.04 1.22 1.43 2pgwE1 LEU 253 H -0.00 0.26 0.18 -0.55 8.37 8.27 2pgwE1 LEU 253 HA -0.08 0.15 0.39 -0.75 4.35 4.05 2pgwE1 LEU 253 HB2 -0.15 0.12 0.11 -0.04 1.64 1.68 2pgwE1 LEU 253 HB3 -0.40 -0.05 0.11 -0.04 1.64 1.25 2pgwE1 LEU 253 HG -0.40 -0.04 -0.19 -0.04 1.64 0.97 2pgwE1 LEU 253 HD13 -0.12 0.02 -0.10 -0.04 0.93 0.70 2pgwE1 LEU 253 HD23 -0.27 0.02 -0.06 -0.04 0.89 0.53 2pgwE1 TYR 254 H 0.08 0.07 -0.15 -0.55 8.29 7.74 2pgwE1 TYR 254 HA 0.09 0.14 0.46 -0.75 4.56 4.49 2pgwE1 TYR 254 HB2 0.06 -0.03 0.05 -0.04 3.06 3.10 2pgwE1 TYR 254 HB3 0.07 0.06 0.03 -0.04 2.98 3.10 2pgwE1 TYR 254 HD2 0.02 -0.02 0.03 -0.04 7.15 7.15 2pgwE1 TYR 254 HE2 -0.02 0.03 -0.01 -0.04 6.85 6.82 2pgwE1 ASP 255 H 0.16 0.03 -0.29 -0.55 8.40 7.75 2pgwE1 ASP 255 HA 0.12 0.09 0.43 -0.75 4.63 4.52 2pgwE1 ASP 255 HB2 0.11 0.10 0.17 -0.04 2.71 3.05 2pgwE1 ASP 255 HB3 0.09 0.23 0.14 -0.04 2.70 3.11 2pgwE1 VAL 256 H 0.05 0.43 -0.21 -0.55 8.24 7.96 2pgwE1 VAL 256 HA 0.01 0.04 0.34 -0.75 4.13 3.77 2pgwE1 VAL 256 HB 0.00 0.11 0.10 -0.04 2.12 2.29 2pgwE1 VAL 256 HG13 -0.01 0.03 -0.15 -0.04 0.97 0.79 2pgwE1 VAL 256 HG23 -0.02 0.04 -0.12 -0.04 0.95 0.81 2pgwE1 TYR 257 H 0.13 0.42 -0.18 -0.55 8.29 8.11 2pgwE1 TYR 257 HA -0.02 0.08 0.36 -0.75 4.56 4.22 2pgwE1 TYR 257 HB2 -0.06 0.04 0.10 -0.04 3.06 3.10 2pgwE1 TYR 257 HB3 0.01 0.06 0.13 -0.04 2.98 3.13 2pgwE1 TYR 257 HD2 0.02 0.01 -0.04 -0.04 7.15 7.10 2pgwE1 TYR 257 HE2 0.01 0.01 -0.03 -0.04 6.85 6.80 2pgwE1 GLU 258 H 0.12 0.46 -0.23 -0.55 8.60 8.40 2pgwE1 GLU 258 HA -0.09 0.02 0.44 -0.75 4.29 3.90 2pgwE1 GLU 258 HB2 0.07 0.09 0.21 -0.04 2.09 2.42 2pgwE1 GLU 258 HB3 0.03 -0.05 -0.00 -0.04 1.99 1.93 2pgwE1 GLU 258 HG2 0.18 0.13 0.07 -0.04 2.34 2.68 2pgwE1 GLU 258 HG3 0.10 -0.07 0.02 -0.04 2.34 2.36 2pgwE1 ILE 259 H -0.00 0.61 -0.11 -0.55 8.25 8.20 2pgwE1 ILE 259 HA -0.02 -0.02 0.40 -0.75 4.18 3.78 2pgwE1 ILE 259 HB -0.02 0.13 0.11 -0.04 1.89 2.07 2pgwE1 ILE 259 HG12 -0.00 -0.05 -0.04 -0.04 1.49 1.35 2pgwE1 ILE 259 HG13 0.01 0.14 0.04 -0.04 1.21 1.36 2pgwE1 ILE 259 HG23 -0.03 -0.01 -0.17 -0.04 0.93 0.67 2pgwE1 ILE 259 HD13 -0.01 -0.04 -0.30 -0.04 0.88 0.50 2pgwE1 CYS 260 H -0.07 0.57 -0.19 -0.55 8.50 8.26 2pgwE1 CYS 260 HA -0.06 0.07 0.43 -0.75 4.58 4.26 2pgwE1 CYS 260 HB2 -0.12 0.02 0.12 -0.04 2.97 2.94 2pgwE1 CYS 260 HB3 -0.07 0.02 -0.01 -0.04 2.97 2.87 2pgwE1 ARG 261 H -0.28 0.64 -0.06 -0.55 8.46 8.21 2pgwE1 ARG 261 HA -0.20 0.02 0.42 -0.75 4.34 3.83 2pgwE1 ARG 261 HB2 -0.70 0.08 0.15 -0.04 1.90 1.39 2pgwE1 ARG 261 HB3 -0.24 0.04 0.15 -0.04 1.80 1.71 2pgwE1 ARG 261 HG2 -0.11 -0.01 -0.10 -0.04 1.67 1.40 2pgwE1 ARG 261 HG3 -0.19 -0.02 0.06 -0.04 1.67 1.48 2pgwE1 ARG 261 HD2 -0.03 -0.05 -0.02 -0.04 3.22 3.08 2pgwE1 ARG 261 HD3 -0.38 -0.01 -0.03 -0.04 3.22 2.77 2pgwE1 GLN 262 H -0.09 0.50 -0.19 -0.55 8.47 8.14 2pgwE1 GLN 262 HA -0.04 0.11 0.69 -0.75 4.36 4.37 2pgwE1 GLN 262 HB2 -0.02 0.01 0.03 -0.04 2.15 2.12 2pgwE1 GLN 262 HB3 -0.01 -0.04 0.07 -0.04 2.02 2.01 2pgwE1 GLN 262 HG2 -0.02 -0.04 -0.04 -0.04 2.40 2.26 2pgwE1 GLN 262 HG3 -0.05 0.07 -0.00 -0.04 2.39 2.37 2pgwE1 GLN 262 HE21 0.02 -0.11 -0.04 -0.04 6.97 6.81 2pgwE1 GLN 262 HE22 -0.00 0.02 -0.01 -0.04 7.69 7.66 2pgwE1 ARG 263 H -0.06 0.32 -0.46 -0.55 8.46 7.71 2pgwE1 ARG 263 HA -0.03 0.09 0.37 -0.75 4.34 4.01 2pgwE1 ARG 263 HB2 -0.02 0.14 -0.11 -0.04 1.90 1.86 2pgwE1 ARG 263 HB3 -0.02 -0.05 0.22 -0.04 1.80 1.91 2pgwE1 ARG 263 HG2 -0.04 0.09 -0.12 -0.04 1.67 1.57 2pgwE1 ARG 263 HG3 -0.02 -0.10 -0.04 -0.04 1.67 1.47 2pgwE1 ARG 263 HD2 -0.02 -0.08 0.05 -0.04 3.22 3.13 2pgwE1 ARG 263 HD3 -0.03 0.03 0.11 -0.04 3.22 3.29 2pgwE1 ALA 264 H -0.03 0.43 -0.07 -0.55 8.40 8.19 2pgwE1 ALA 264 HA 0.00 0.13 0.46 -0.75 4.34 4.18 2pgwE1 ALA 264 HB3 -0.00 -0.03 0.08 -0.04 1.41 1.41 2pgwE1 ALA 265 H -0.03 0.26 -0.21 -0.55 8.40 7.88 2pgwE1 ALA 265 HA -0.02 0.15 0.68 -0.75 4.34 4.39 2pgwE1 ALA 265 HB3 -0.05 -0.04 -0.01 -0.04 1.41 1.27 2pgwE1 ASP 266 H -0.07 0.76 0.33 -0.55 8.40 8.87 2pgwE1 ASP 266 HA -0.04 0.26 0.66 -0.75 4.63 4.75 2pgwE1 ASP 266 HB2 -0.06 -0.03 0.07 -0.04 2.71 2.65 2pgwE1 ASP 266 HB3 -0.02 0.03 0.10 -0.04 2.70 2.77 2pgwE1 ILE 268 HA -0.10 -0.17 0.33 -0.75 4.18 3.50 2pgwE1 ILE 268 HB -0.07 0.06 0.03 -0.04 1.89 1.87 2pgwE1 ILE 268 HG12 -0.06 -0.12 -0.03 -0.04 1.49 1.24 2pgwE1 ILE 268 HG13 -0.06 0.08 -0.10 -0.04 1.21 1.08 2pgwE1 ILE 268 HG23 -0.07 -0.04 -0.29 -0.04 0.93 0.50 2pgwE1 ILE 268 HD13 -0.04 -0.01 -0.10 -0.04 0.88 0.69 2pgwE1 CYS 269 H -0.10 0.72 0.28 -0.55 8.50 8.86 2pgwE1 CYS 269 HA -0.07 0.34 0.92 -0.75 4.58 5.01 2pgwE1 CYS 269 HB2 -0.05 -0.04 -0.04 -0.04 2.97 2.80 2pgwE1 CYS 269 HB3 -0.05 -0.08 0.19 -0.04 2.97 2.99 2pgwE1 ILE 270 H -0.07 0.59 0.36 -0.55 8.25 8.57 2pgwE1 ILE 270 HA -0.16 0.10 0.80 -0.75 4.18 4.17 2pgwE1 ILE 270 HB -0.11 0.08 -0.33 -0.04 1.89 1.49 2pgwE1 ILE 270 HG12 -0.12 -0.02 -0.10 -0.04 1.49 1.21 2pgwE1 ILE 270 HG13 -0.21 0.05 0.11 -0.04 1.21 1.12 2pgwE1 ILE 270 HG23 -0.08 0.02 -0.20 -0.04 0.93 0.63 2pgwE1 ILE 270 HD13 -0.07 0.02 -0.32 -0.04 0.88 0.47 2pgwE1 GLY 271 H -0.13 0.14 0.22 -0.55 8.43 8.11 2pgwE1 GLY 271 HA2 -0.08 0.26 0.91 -0.51 4.01 4.59 2pgwE1 GLY 271 HA3 -0.07 0.35 0.42 -0.51 4.01 4.20 2pgwE1 PRO 272 HA -0.04 0.16 0.42 -0.51 4.44 4.47 2pgwE1 PRO 272 HB2 0.00 0.05 -0.08 -0.04 2.28 2.21 2pgwE1 PRO 272 HB3 -0.01 0.13 -0.10 -0.04 2.02 2.00 2pgwE1 PRO 272 HG2 -0.04 -0.09 0.05 -0.04 2.03 1.90 2pgwE1 PRO 272 HG3 -0.01 0.07 -0.00 -0.04 2.03 2.04 2pgwE1 PRO 272 HD2 -0.07 0.18 0.21 -0.04 3.68 3.96 2pgwE1 PRO 272 HD3 -0.05 0.22 0.12 -0.04 3.65 3.90 2pgwE1 ARG 273 H -0.07 0.12 -0.24 -0.55 8.46 7.71 2pgwE1 ARG 273 HA -0.01 0.11 0.35 -0.75 4.34 4.03 2pgwE1 ARG 273 HB2 -0.07 -0.05 0.01 -0.04 1.90 1.75 2pgwE1 ARG 273 HB3 -0.09 0.01 -0.04 -0.04 1.80 1.64 2pgwE1 ARG 273 HG2 0.01 0.06 0.05 -0.04 1.67 1.74 2pgwE1 ARG 273 HG3 -0.04 -0.10 -0.02 -0.04 1.67 1.47 2pgwE1 ARG 273 HD2 -0.04 0.10 -0.49 -0.04 3.22 2.75 2pgwE1 ARG 273 HD3 0.07 -0.02 -0.11 -0.04 3.22 3.12 2pgwE1 GLU 274 H -0.17 0.13 -0.24 -0.55 8.60 7.77 2pgwE1 GLU 274 HA -0.14 0.10 0.58 -0.75 4.29 4.08 2pgwE1 GLU 274 HB2 -0.40 0.04 0.21 -0.04 2.09 1.90 2pgwE1 GLU 274 HB3 -0.94 -0.04 0.17 -0.04 1.99 1.14 2pgwE1 GLU 274 HG2 -1.55 0.11 0.02 -0.04 2.34 0.88 2pgwE1 GLU 274 HG3 -1.02 -0.05 -0.07 -0.04 2.34 1.16 2pgwE1 ILE 275 H -0.09 0.31 0.04 -0.55 8.25 7.96 2pgwE1 ILE 275 HA -0.00 0.22 0.66 -0.75 4.18 4.30 2pgwE1 ILE 275 HB -0.06 0.01 0.01 -0.04 1.89 1.81 2pgwE1 ILE 275 HG12 -0.05 0.08 -0.01 -0.04 1.49 1.46 2pgwE1 ILE 275 HG13 -0.04 -0.05 0.11 -0.04 1.21 1.20 2pgwE1 ILE 275 HG23 -0.05 -0.01 -0.20 -0.04 0.93 0.64 2pgwE1 ILE 275 HD13 -0.03 -0.02 -0.07 -0.04 0.88 0.72 2pgwE1 GLY 276 H -0.00 0.42 -0.23 -0.55 8.43 8.08 2pgwE1 GLY 276 HA2 0.06 0.22 0.29 -0.51 4.01 4.07 2pgwE1 GLY 276 HA3 0.02 0.08 0.78 -0.51 4.01 4.39 2pgwE1 GLY 277 H 0.01 0.23 0.16 -0.55 8.43 8.28 2pgwE1 GLY 277 HA2 0.06 0.07 0.34 -0.51 4.01 3.97 2pgwE1 GLY 277 HA3 0.08 0.23 1.02 -0.51 4.01 4.83 2pgwE1 ILE 278 H 0.06 0.15 0.16 -0.55 8.25 8.07 2pgwE1 ILE 278 HA -0.08 0.08 0.44 -0.75 4.18 3.86 2pgwE1 ILE 278 HB -0.31 -0.01 0.14 -0.04 1.89 1.67 2pgwE1 ILE 278 HG12 0.00 0.01 -0.03 -0.04 1.49 1.42 2pgwE1 ILE 278 HG13 0.07 -0.05 0.05 -0.04 1.21 1.23 2pgwE1 ILE 278 HG23 -0.36 0.02 -0.17 -0.04 0.93 0.38 2pgwE1 ILE 278 HD13 0.11 0.02 -0.06 -0.04 0.88 0.91 2pgwE1 GLN 279 H -0.08 0.03 0.01 -0.55 8.47 7.89 2pgwE1 GLN 279 HA -0.26 0.13 0.39 -0.75 4.36 3.87 2pgwE1 GLN 279 HB2 0.18 -0.04 0.10 -0.04 2.15 2.35 2pgwE1 GLN 279 HB3 0.11 0.01 -0.02 -0.04 2.02 2.09 2pgwE1 GLN 279 HG2 0.00 0.04 -0.08 -0.04 2.40 2.32 2pgwE1 GLN 279 HG3 -0.02 0.04 0.04 -0.04 2.39 2.41 2pgwE1 GLN 279 HE21 0.09 -0.07 -0.03 -0.04 6.97 6.92 2pgwE1 GLN 279 HE22 0.05 0.04 -0.07 -0.04 7.69 7.67 2pgwE1 PRO 280 HA -0.05 0.05 0.14 -0.51 4.44 4.07 2pgwE1 PRO 280 HB2 -0.03 0.01 -0.35 -0.04 2.28 1.87 2pgwE1 PRO 280 HB3 -0.04 0.03 -0.04 -0.04 2.02 1.93 2pgwE1 PRO 280 HG2 -0.00 0.21 -0.39 -0.04 2.03 1.81 2pgwE1 PRO 280 HG3 -0.02 -0.03 -0.14 -0.04 2.03 1.81 2pgwE1 PRO 280 HD2 0.01 -0.07 -0.79 -0.04 3.68 2.79 2pgwE1 PRO 280 HD3 0.06 -0.02 -0.09 -0.04 3.65 3.56 2pgwE1 LYS 283 HA -0.06 -0.07 0.33 -0.75 4.32 3.76 2pgwE1 LYS 283 HB2 -0.07 0.12 -0.72 -0.04 1.87 1.16 2pgwE1 LYS 283 HB3 -0.08 -0.10 -0.14 -0.04 1.79 1.43 2pgwE1 LYS 283 HG2 -0.05 -0.05 -0.04 -0.04 1.46 1.28 2pgwE1 LYS 283 HG3 -0.05 0.20 -0.09 -0.04 1.46 1.48 2pgwE1 LYS 283 HD2 -0.02 -0.01 -0.14 -0.04 1.69 1.47 2pgwE1 LYS 283 HD3 -0.05 -0.03 -0.19 -0.04 1.68 1.37 2pgwE1 LYS 283 HE2 -0.07 -0.04 -0.09 -0.04 2.99 2.75 2pgwE1 LYS 283 HE3 -0.04 0.00 -0.06 -0.04 2.99 2.85 2pgwE1 ALA 284 H -0.07 0.72 0.45 -0.55 8.40 8.96 2pgwE1 ALA 284 HA -0.06 -0.02 0.47 -0.75 4.34 3.98 2pgwE1 ALA 284 HB3 -0.06 0.00 -0.01 -0.04 1.41 1.31 2pgwE1 ALA 285 H -0.07 0.25 -0.26 -0.55 8.40 7.78 2pgwE1 ALA 285 HA -0.06 0.09 0.30 -0.75 4.34 3.92 2pgwE1 ALA 285 HB3 -0.08 0.03 -0.02 -0.04 1.41 1.31 2pgwE1 ALA 286 H -0.05 0.17 -0.40 -0.55 8.40 7.57 2pgwE1 ALA 286 HA -0.05 0.06 0.42 -0.75 4.34 4.02 2pgwE1 ALA 286 HB3 -0.04 0.05 0.09 -0.04 1.41 1.47 2pgwE1 VAL 287 H -0.04 0.47 -0.16 -0.55 8.24 7.96 2pgwE1 VAL 287 HA 0.01 0.01 0.40 -0.75 4.13 3.80 2pgwE1 VAL 287 HB -0.01 0.11 0.10 -0.04 2.12 2.29 2pgwE1 VAL 287 HG13 0.13 -0.02 -0.15 -0.04 0.97 0.89 2pgwE1 VAL 287 HG23 -0.04 0.05 0.04 -0.04 0.95 0.96 2pgwE1 ALA 288 H -0.03 0.50 -0.18 -0.55 8.40 8.14 2pgwE1 ALA 288 HA -0.02 -0.00 0.32 -0.75 4.34 3.88 2pgwE1 ALA 288 HB3 -0.04 0.02 -0.10 -0.04 1.41 1.24 2pgwE1 GLU 289 H -0.04 0.53 -0.20 -0.55 8.60 8.35 2pgwE1 GLU 289 HA -0.04 0.13 0.46 -0.75 4.29 4.08 2pgwE1 GLU 289 HB2 -0.06 -0.00 0.15 -0.04 2.09 2.14 2pgwE1 GLU 289 HB3 -0.04 0.08 0.22 -0.04 1.99 2.21 2pgwE1 GLU 289 HG2 -0.03 -0.01 -0.23 -0.04 2.34 2.03 2pgwE1 GLU 289 HG3 -0.05 -0.02 0.04 -0.04 2.34 2.27 2pgwE1 ALA 290 H -0.01 0.52 -0.15 -0.55 8.40 8.21 2pgwE1 ALA 290 HA -0.01 -0.01 0.43 -0.75 4.34 3.99 2pgwE1 ALA 290 HB3 0.01 0.01 0.11 -0.04 1.41 1.50 2pgwE1 ALA 291 H -0.01 0.34 -0.45 -0.55 8.40 7.74 2pgwE1 ALA 291 HA -0.01 0.06 0.66 -0.75 4.34 4.29 2pgwE1 ALA 291 HB3 -0.03 -0.00 0.09 -0.04 1.41 1.43 2pgwE1 GLY 292 H -0.02 0.43 -0.40 -0.55 8.43 7.89 2pgwE1 GLY 292 HA2 -0.02 -0.00 0.31 -0.51 4.01 3.79 2pgwE1 GLY 292 HA3 -0.02 -0.01 0.49 -0.51 4.01 3.96 2pgwE1 LEU 293 H -0.03 0.66 0.02 -0.55 8.37 8.46 2pgwE1 LEU 293 HA -0.03 0.17 0.86 -0.75 4.35 4.60 2pgwE1 LEU 293 HB2 -0.04 -0.09 -0.07 -0.04 1.64 1.40 2pgwE1 LEU 293 HB3 -0.05 0.05 -0.12 -0.04 1.64 1.48 2pgwE1 LEU 293 HG -0.03 0.09 -0.40 -0.04 1.64 1.26 2pgwE1 LEU 293 HD13 -0.04 -0.04 -0.12 -0.04 0.93 0.69 2pgwE1 LEU 293 HD23 -0.04 0.02 -0.04 -0.04 0.89 0.80 2pgwE1 LYS 294 H -0.05 0.17 0.15 -0.55 8.42 8.14 2pgwE1 LYS 294 HA -0.05 0.23 0.83 -0.75 4.32 4.56 2pgwE1 LYS 294 HB2 -0.04 -0.05 -0.08 -0.04 1.87 1.67 2pgwE1 LYS 294 HB3 -0.05 0.00 -0.21 -0.04 1.79 1.49 2pgwE1 LYS 294 HG2 -0.04 -0.01 -0.22 -0.04 1.46 1.16 2pgwE1 LYS 294 HG3 -0.03 -0.01 -0.26 -0.04 1.46 1.12 2pgwE1 LYS 294 HD2 -0.01 -0.01 -0.12 -0.04 1.69 1.51 2pgwE1 LYS 294 HD3 -0.01 -0.04 -0.13 -0.04 1.68 1.46 2pgwE1 LYS 294 HE2 -0.03 -0.07 -0.56 -0.04 2.99 2.30 2pgwE1 LYS 294 HE3 -0.03 -0.00 -0.22 -0.04 2.99 2.70 2pgwE1 ILE 295 H -0.07 0.66 0.36 -0.55 8.25 8.65 2pgwE1 ILE 295 HA -0.08 0.43 1.01 -0.75 4.18 4.79 2pgwE1 ILE 295 HB -0.08 0.03 0.09 -0.04 1.89 1.88 2pgwE1 ILE 295 HG12 -0.07 0.05 -0.20 -0.04 1.49 1.24 2pgwE1 ILE 295 HG13 -0.07 -0.13 -0.10 -0.04 1.21 0.86 2pgwE1 ILE 295 HG23 -0.08 -0.04 -0.23 -0.04 0.93 0.54 2pgwE1 ILE 295 HD13 -0.07 0.04 -0.16 -0.04 0.88 0.65 2pgwE1 CYS 296 H -0.08 0.71 0.31 -0.55 8.50 8.89 2pgwE1 CYS 296 HA -0.10 0.03 0.79 -0.75 4.58 4.54 2pgwE1 CYS 296 HB2 -0.04 0.03 -0.16 -0.04 2.97 2.76 2pgwE1 CYS 296 HB3 -0.06 -0.00 -0.06 -0.04 2.97 2.81 2pgwE1 ILE 297 H -0.16 0.13 0.10 -0.55 8.25 7.77 2pgwE1 ILE 297 HA -0.10 0.37 0.64 -0.75 4.18 4.33 2pgwE1 ILE 297 HB -0.16 -0.04 0.13 -0.04 1.89 1.78 2pgwE1 ILE 297 HG12 -0.10 0.06 -0.01 -0.04 1.49 1.40 2pgwE1 ILE 297 HG13 -0.13 -0.03 0.01 -0.04 1.21 1.01 2pgwE1 ILE 297 HG23 -0.10 -0.02 -0.17 -0.04 0.93 0.60 2pgwE1 ILE 297 HD13 -0.12 -0.01 0.03 -0.04 0.88 0.74 2pgwE1 HIS 298 H -0.03 0.38 -0.26 -0.55 8.41 7.95 2pgwE1 HIS 298 HA -0.19 0.05 0.59 -0.75 4.63 4.32 2pgwE1 HIS 298 HB2 -0.14 0.07 -0.35 -0.04 3.26 2.81 2pgwE1 HIS 298 HB3 -0.18 -0.16 -0.17 -0.04 3.20 2.65 2pgwE1 HIS 298 HD2 -0.24 -0.16 -0.19 -0.04 6.97 6.34 2pgwE1 HIS 298 HE1 -0.07 -0.06 -0.06 -0.04 7.75 7.52 2pgwE1 SER 299 H -0.58 0.09 0.02 -0.55 8.46 7.45 2pgwE1 SER 299 HA -0.27 0.17 0.66 -0.75 4.49 4.28 2pgwE1 SER 299 HB2 -0.27 0.12 -0.32 -0.04 3.95 3.44 2pgwE1 SER 299 HB3 -0.36 0.01 -0.12 -0.04 3.93 3.42 2pgwE1 SER 300 H -0.31 0.20 0.08 -0.55 8.46 7.88 2pgwE1 SER 300 HA -0.67 0.21 0.64 -0.75 4.49 3.92 2pgwE1 SER 300 HB2 -0.28 -0.05 -0.00 -0.04 3.95 3.57 2pgwE1 SER 300 HB3 -0.25 0.10 -0.19 -0.04 3.93 3.55 2pgwE1 PHE 301 H -0.66 0.17 0.04 -0.55 8.34 7.33 2pgwE1 PHE 301 HA -0.83 0.15 0.49 -0.75 4.62 3.67 2pgwE1 PHE 301 HB2 -0.79 -0.04 0.24 -0.04 3.15 2.52 2pgwE1 PHE 301 HB3 -2.67 0.04 0.11 -0.04 3.06 0.50 2pgwE1 PHE 301 HD2 -0.44 0.01 -0.01 -0.04 7.28 6.79 2pgwE1 PHE 301 HE2 -0.17 0.03 -0.05 -0.04 7.38 7.15 2pgwE1 PHE 301 HZ 0.11 0.03 -0.05 -0.04 7.32 7.37 2pgwE1 THR 302 H -0.18 0.48 -0.02 -0.55 8.28 8.02 2pgwE1 THR 302 HA -0.06 0.21 0.74 -0.75 4.39 4.52 2pgwE1 THR 302 HB -0.04 -0.29 0.10 -0.04 4.32 4.05 2pgwE1 THR 302 HG23 -0.11 0.00 -0.37 -0.04 1.22 0.71 2pgwE1 THR 303 H -0.01 0.04 0.07 -0.55 8.28 7.83 2pgwE1 THR 303 HA 0.12 0.37 0.95 -0.75 4.39 5.08 2pgwE1 THR 303 HB 0.02 -0.16 0.21 -0.04 4.32 4.35 2pgwE1 THR 303 HG23 0.04 0.06 -0.14 -0.04 1.22 1.14 2pgwE1 GLY 304 H 0.03 0.11 0.16 -0.55 8.43 8.19 2pgwE1 GLY 304 HA2 -0.02 0.17 0.41 -0.51 4.01 4.05 2pgwE1 GLY 304 HA3 -0.15 0.12 0.31 -0.51 4.01 3.78 2pgwE1 ILE 305 H -0.19 -0.03 -0.40 -0.55 8.25 7.08 2pgwE1 ILE 305 HA -0.67 0.16 0.33 -0.75 4.18 3.25 2pgwE1 ILE 305 HB -0.15 -0.13 -0.05 -0.04 1.89 1.52 2pgwE1 ILE 305 HG12 -1.12 0.09 -0.12 -0.04 1.49 0.30 2pgwE1 ILE 305 HG13 -0.40 -0.15 -0.10 -0.04 1.21 0.52 2pgwE1 ILE 305 HG23 -0.03 0.04 -0.25 -0.04 0.93 0.65 2pgwE1 ILE 305 HD13 -0.12 0.03 -0.17 -0.04 0.88 0.58 2pgwE1 THR 306 H -0.05 0.06 -0.18 -0.55 8.28 7.56 2pgwE1 THR 306 HA 0.02 0.10 0.38 -0.75 4.39 4.13 2pgwE1 THR 306 HB -0.03 0.10 0.05 -0.04 4.32 4.40 2pgwE1 THR 306 HG23 -0.05 0.00 -0.13 -0.04 1.22 1.01 2pgwE1 THR 307 H 0.01 0.24 -0.29 -0.55 8.28 7.69 2pgwE1 THR 307 HA 0.05 0.03 0.33 -0.75 4.39 4.06 2pgwE1 THR 307 HB -0.06 0.14 0.14 -0.04 4.32 4.49 2pgwE1 THR 307 HG23 -0.06 0.02 -0.07 -0.04 1.22 1.07 2pgwE1 CYS 308 H 0.05 0.52 -0.18 -0.55 8.50 8.34 2pgwE1 CYS 308 HA 0.27 0.05 0.45 -0.75 4.58 4.59 2pgwE1 CYS 308 HB2 0.34 0.04 0.17 -0.04 2.97 3.48 2pgwE1 CYS 308 HB3 0.46 0.21 0.11 -0.04 2.97 3.72 2pgwE1 ALA 309 H 0.16 0.37 -0.16 -0.55 8.40 8.23 2pgwE1 ALA 309 HA 0.23 0.03 0.44 -0.75 4.34 4.28 2pgwE1 ALA 309 HB3 0.11 0.01 0.11 -0.04 1.41 1.59 2pgwE1 GLU 310 H 0.08 0.74 0.01 -0.55 8.60 8.88 2pgwE1 GLU 310 HA 0.01 0.01 0.39 -0.75 4.29 3.94 2pgwE1 GLU 310 HB2 0.05 0.10 0.07 -0.04 2.09 2.26 2pgwE1 GLU 310 HB3 -0.01 -0.01 0.00 -0.04 1.99 1.94 2pgwE1 GLU 310 HG2 -0.03 -0.03 0.02 -0.04 2.34 2.25 2pgwE1 GLU 310 HG3 0.00 0.06 0.07 -0.04 2.34 2.43 2pgwE1 HIS 311 H 0.18 0.47 -0.35 -0.55 8.41 8.17 2pgwE1 HIS 311 HA -0.03 0.03 0.40 -0.75 4.63 4.27 2pgwE1 HIS 311 HB2 -0.02 0.09 0.10 -0.04 3.26 3.39 2pgwE1 HIS 311 HB3 -0.11 0.10 0.19 -0.04 3.20 3.34 2pgwE1 HIS 311 HD2 -0.75 0.03 -0.17 -0.04 6.97 6.04 2pgwE1 HIS 311 HE1 -0.50 0.29 -0.30 -0.04 7.75 7.19 2pgwE1 HIS 312 H 0.15 0.56 -0.04 -0.55 8.41 8.53 2pgwE1 HIS 312 HA 0.06 -0.01 0.42 -0.75 4.63 4.34 2pgwE1 HIS 312 HB2 0.11 0.14 0.14 -0.04 3.26 3.62 2pgwE1 HIS 312 HB3 0.11 -0.11 -0.06 -0.04 3.20 3.09 2pgwE1 HIS 312 HD2 0.23 0.10 0.07 -0.04 6.97 7.33 2pgwE1 HIS 312 HE1 0.37 0.24 -0.05 -0.04 7.75 8.27 2pgwE1 ILE 313 H 0.06 0.48 -0.26 -0.55 8.25 7.98 2pgwE1 ILE 313 HA -0.04 0.04 0.36 -0.75 4.18 3.79 2pgwE1 ILE 313 HB -0.03 0.04 0.14 -0.04 1.89 2.00 2pgwE1 ILE 313 HG12 -0.08 0.05 0.02 -0.04 1.49 1.44 2pgwE1 ILE 313 HG13 0.00 0.13 0.01 -0.04 1.21 1.31 2pgwE1 ILE 313 HG23 -0.07 -0.00 -0.19 -0.04 0.93 0.63 2pgwE1 ILE 313 HD13 -0.03 -0.06 -0.15 -0.04 0.88 0.61 2pgwE1 GLY 314 H -0.10 0.58 -0.17 -0.55 8.43 8.19 2pgwE1 GLY 314 HA2 -0.13 -0.02 0.35 -0.51 4.01 3.70 2pgwE1 GLY 314 HA3 -0.20 0.02 0.32 -0.51 4.01 3.65 2pgwE1 LEU 315 H -0.24 0.46 -0.11 -0.55 8.37 7.94 2pgwE1 LEU 315 HA -0.17 0.01 0.35 -0.75 4.35 3.79 2pgwE1 LEU 315 HB2 -0.19 0.07 0.10 -0.04 1.64 1.58 2pgwE1 LEU 315 HB3 -0.34 -0.11 0.02 -0.04 1.64 1.17 2pgwE1 LEU 315 HG -0.64 0.22 0.02 -0.04 1.64 1.20 2pgwE1 LEU 315 HD13 -0.52 -0.06 -0.01 -0.04 0.93 0.29 2pgwE1 LEU 315 HD23 -0.32 0.01 -0.12 -0.04 0.89 0.41 2pgwE1 ALA 316 H -0.02 0.38 -0.30 -0.55 8.40 7.92 2pgwE1 ALA 316 HA 0.12 0.27 0.55 -0.75 4.34 4.52 2pgwE1 ALA 316 HB3 0.02 -0.02 0.08 -0.04 1.41 1.45 2pgwE1 ILE 317 H -0.02 0.42 -0.43 -0.55 8.25 7.66 2pgwE1 ILE 317 HA -0.09 0.12 0.80 -0.75 4.18 4.26 2pgwE1 ILE 317 HB -0.09 0.10 0.09 -0.04 1.89 1.95 2pgwE1 ILE 317 HG12 -0.08 -0.06 -0.07 -0.04 1.49 1.24 2pgwE1 ILE 317 HG13 -0.07 0.17 -0.14 -0.04 1.21 1.13 2pgwE1 ILE 317 HG23 -0.10 -0.06 -0.36 -0.04 0.93 0.37 2pgwE1 ILE 317 HD13 -0.08 -0.05 -0.15 -0.04 0.88 0.56 2pgwE1 PRO 318 HA -0.44 0.13 0.54 -0.51 4.44 4.16 2pgwE1 PRO 318 HB2 -0.30 -0.00 0.01 -0.04 2.28 1.95 2pgwE1 PRO 318 HB3 -1.09 0.04 0.08 -0.04 2.02 1.02 2pgwE1 PRO 318 HG2 -0.20 -0.08 0.12 -0.04 2.03 1.83 2pgwE1 PRO 318 HG3 -0.24 0.03 0.08 -0.04 2.03 1.85 2pgwE1 PRO 318 HD2 -0.17 0.02 0.23 -0.04 3.68 3.72 2pgwE1 PRO 318 HD3 -0.35 0.30 0.17 -0.04 3.65 3.73 2pgwE1 ASN 319 H -0.15 0.11 -0.09 -0.55 8.53 7.85 2pgwE1 ASN 319 HA -0.08 0.17 0.65 -0.75 4.76 4.75 2pgwE1 ASN 319 HB2 -0.06 0.06 0.11 -0.04 2.88 2.95 2pgwE1 ASN 319 HB3 -0.08 -0.01 0.05 -0.04 2.79 2.72 2pgwE1 ASN 319 HD21 -0.06 0.01 0.09 -0.04 7.03 7.02 2pgwE1 ASN 319 HD22 -0.06 0.48 0.20 -0.04 7.74 8.33 2pgwE1 LEU 320 H -0.07 0.45 -0.09 -0.55 8.37 8.11 2pgwE1 LEU 320 HA -0.08 0.16 1.11 -0.75 4.35 4.79 2pgwE1 LEU 320 HB2 -0.09 0.05 -0.08 -0.04 1.64 1.47 2pgwE1 LEU 320 HB3 -0.07 0.05 0.07 -0.04 1.64 1.64 2pgwE1 LEU 320 HG -0.12 0.06 0.14 -0.04 1.64 1.68 2pgwE1 LEU 320 HD13 -0.12 -0.02 -0.00 -0.04 0.93 0.75 2pgwE1 LEU 320 HD23 -0.15 0.03 0.05 -0.04 0.89 0.78 2pgwE1 ASP 321 H -0.08 0.58 0.36 -0.55 8.40 8.71 2pgwE1 ASP 321 HA -0.02 0.10 0.44 -0.75 4.63 4.39 2pgwE1 ASP 321 HB2 -0.03 0.11 -0.12 -0.04 2.71 2.63 2pgwE1 ASP 321 HB3 -0.08 -0.10 0.11 -0.04 2.70 2.59 2pgwE1 ASP 322 H -0.05 0.13 0.06 -0.55 8.40 8.00 2pgwE1 ASP 322 HA -0.20 0.20 0.91 -0.75 4.63 4.79 2pgwE1 ASP 322 HB2 -0.22 -0.00 0.18 -0.04 2.71 2.63 2pgwE1 ASP 322 HB3 0.02 0.09 -0.04 -0.04 2.70 2.73 2pgwE1 GLY 323 H -0.13 0.03 -0.21 -0.55 8.43 7.57 2pgwE1 GLY 323 HA2 -0.16 0.27 0.35 -0.51 4.01 3.95 2pgwE1 GLY 323 HA3 -0.04 -0.03 0.14 -0.51 4.01 3.57 2pgwE1 ASN 324 H -0.35 0.47 -0.16 -0.55 8.53 7.94 2pgwE1 ASN 324 HA -0.31 -0.05 0.39 -0.75 4.76 4.04 2pgwE1 ASN 324 HB2 -0.65 0.19 0.05 -0.04 2.88 2.42 2pgwE1 ASN 324 HB3 -0.30 0.02 0.09 -0.04 2.79 2.56 2pgwE1 ASN 324 HD21 -0.25 0.27 0.03 -0.04 7.03 7.04 2pgwE1 ASN 324 HD22 -0.48 0.32 0.07 -0.04 7.74 7.60 2pgwE1 GLN 325 H -0.44 0.49 0.23 -0.55 8.47 8.20 2pgwE1 GLN 325 HA -2.13 0.07 0.48 -0.75 4.36 2.03 2pgwE1 GLN 325 HB2 -0.42 -0.06 0.07 -0.04 2.15 1.69 2pgwE1 GLN 325 HB3 -0.51 -0.07 0.07 -0.04 2.02 1.47 2pgwE1 GLN 325 HG2 -0.85 0.06 -0.03 -0.04 2.40 1.55 2pgwE1 GLN 325 HG3 -0.37 0.25 0.11 -0.04 2.39 2.34 2pgwE1 GLN 325 HE21 0.15 -0.04 -0.07 -0.04 6.97 6.97 2pgwE1 GLN 325 HE22 -0.17 0.06 -0.09 -0.04 7.69 7.45 2pgwE1 ILE 326 H -0.18 0.29 0.07 -0.55 8.25 7.88 2pgwE1 ILE 326 HA -0.03 0.10 0.39 -0.75 4.18 3.89 2pgwE1 ILE 326 HB -0.07 0.19 -0.28 -0.04 1.89 1.69 2pgwE1 ILE 326 HG12 0.20 -0.07 -0.21 -0.04 1.49 1.36 2pgwE1 ILE 326 HG13 0.12 -0.05 0.03 -0.04 1.21 1.27 2pgwE1 ILE 326 HG23 0.12 -0.00 -0.07 -0.04 0.93 0.94 2pgwE1 ILE 326 HD13 -0.29 0.04 -0.06 -0.04 0.88 0.52 2pgwE1 TRP 328 HA 0.01 0.01 0.20 -0.75 4.62 4.08 2pgwE1 TRP 328 HB2 -0.03 -0.15 -0.04 -0.04 3.23 2.97 2pgwE1 TRP 328 HB3 -0.05 -0.01 -0.09 -0.04 3.23 3.04 2pgwE1 TRP 328 HD1 -0.09 -0.04 -0.05 -0.04 7.22 6.99 2pgwE1 TRP 328 HE1 -0.08 0.28 -0.02 -0.04 10.20 10.34 2pgwE1 TRP 328 HE3 -0.02 -0.15 -0.14 -0.04 7.59 7.24 2pgwE1 TRP 328 HZ2 -0.00 0.07 -0.39 -0.04 7.44 7.08 2pgwE1 TRP 328 HZ3 -0.01 0.03 -0.05 -0.04 7.13 7.05 2pgwE1 TRP 328 HH2 0.00 0.04 -0.07 -0.04 7.19 7.12 2pgwE1 GLN 329 H -1.12 0.25 0.05 -0.55 8.47 7.11 2pgwE1 GLN 329 HA -1.49 0.10 0.38 -0.75 4.36 2.60 2pgwE1 GLN 329 HB2 -0.65 0.03 0.11 -0.04 2.15 1.60 2pgwE1 GLN 329 HB3 -1.19 0.02 0.07 -0.04 2.02 0.88 2pgwE1 GLN 329 HG2 -0.25 0.01 -0.25 -0.04 2.40 1.87 2pgwE1 GLN 329 HG3 -0.23 0.03 -0.02 -0.04 2.39 2.13 2pgwE1 GLN 329 HE21 -0.08 0.35 0.22 -0.04 6.97 7.42 2pgwE1 GLN 329 HE22 -0.02 -0.02 0.02 -0.04 7.69 7.64 2pgwE1 LEU 330 H -0.19 0.07 -0.42 -0.55 8.37 7.29 2pgwE1 LEU 330 HA -0.10 0.14 0.56 -0.75 4.35 4.20 2pgwE1 LEU 330 HB2 0.07 -0.01 -0.06 -0.04 1.64 1.61 2pgwE1 LEU 330 HB3 -0.03 -0.03 0.03 -0.04 1.64 1.57 2pgwE1 LEU 330 HG -0.01 -0.02 -0.01 -0.04 1.64 1.55 2pgwE1 LEU 330 HD13 0.21 -0.00 -0.07 -0.04 0.93 1.03 2pgwE1 LEU 330 HD23 0.21 0.03 -0.07 -0.04 0.89 1.02 2pgwE1 VAL 331 H -0.10 0.35 -0.21 -0.55 8.24 7.73 2pgwE1 VAL 331 HA -0.15 0.07 0.51 -0.75 4.13 3.81 2pgwE1 VAL 331 HB 0.06 0.06 0.03 -0.04 2.12 2.23 2pgwE1 VAL 331 HG13 0.02 -0.07 -0.30 -0.04 0.97 0.58 2pgwE1 VAL 331 HG23 0.11 -0.04 -0.02 -0.04 0.95 0.96 2pgwE1 GLN 332 H -0.08 0.57 0.21 -0.55 8.47 8.62 2pgwE1 GLN 332 HA -0.05 0.07 0.30 -0.75 4.36 3.93 2pgwE1 GLN 332 HB2 -0.06 0.05 -0.52 -0.04 2.15 1.58 2pgwE1 GLN 332 HB3 -0.03 -0.04 -0.07 -0.04 2.02 1.84 2pgwE1 GLN 332 HG2 -0.01 -0.04 -0.15 -0.04 2.40 2.16 2pgwE1 GLN 332 HG3 -0.03 0.01 -0.03 -0.04 2.39 2.30 2pgwE1 GLN 332 HE21 -0.02 -0.05 -0.01 -0.04 6.97 6.85 2pgwE1 GLN 332 HE22 -0.02 0.05 0.02 -0.04 7.69 7.69 2pgwE1 GLU 333 H 0.00 0.12 -0.24 -0.55 8.60 7.94 2pgwE1 GLU 333 HA 0.05 0.20 0.75 -0.75 4.29 4.54 2pgwE1 GLU 333 HB2 0.02 -0.05 0.09 -0.04 2.09 2.10 2pgwE1 GLU 333 HB3 0.03 -0.00 0.03 -0.04 1.99 2.00 2pgwE1 GLU 333 HG2 0.02 0.08 -0.03 -0.04 2.34 2.37 2pgwE1 GLU 333 HG3 0.01 -0.02 -0.44 -0.04 2.34 1.84 2pgwE1 ASP 334 H 0.14 0.26 -0.09 -0.55 8.40 8.17 2pgwE1 ASP 334 HA 0.10 -0.02 0.36 -0.75 4.63 4.33 2pgwE1 ASP 334 HB2 0.42 0.23 0.09 -0.04 2.71 3.40 2pgwE1 ASP 334 HB3 0.27 0.12 0.05 -0.04 2.70 3.10 2pgwE1 ILE 335 H 0.03 -0.00 0.16 -0.55 8.25 7.89 2pgwE1 ILE 335 HA 0.00 0.23 0.60 -0.75 4.18 4.26 2pgwE1 ILE 335 HB -0.02 -0.03 0.11 -0.04 1.89 1.90 2pgwE1 ILE 335 HG12 -0.03 -0.11 0.09 -0.04 1.49 1.40 2pgwE1 ILE 335 HG13 -0.11 0.01 -0.19 -0.04 1.21 0.87 2pgwE1 ILE 335 HG23 0.01 0.03 -0.08 -0.04 0.93 0.84 2pgwE1 ILE 335 HD13 -0.05 0.01 -0.06 -0.04 0.88 0.74 2pgwE1 VAL 336 H -0.04 0.06 -0.29 -0.55 8.24 7.42 2pgwE1 VAL 336 HA -0.09 0.24 0.94 -0.75 4.13 4.46 2pgwE1 VAL 336 HB -0.21 -0.03 0.06 -0.04 2.12 1.90 2pgwE1 VAL 336 HG13 -0.14 0.04 -0.25 -0.04 0.97 0.57 2pgwE1 VAL 336 HG23 -0.33 -0.03 -0.23 -0.04 0.95 0.32 2pgwE1 SER 337 H -0.02 0.54 0.26 -0.55 8.46 8.69 2pgwE1 SER 337 HA -0.03 0.14 0.57 -0.75 4.49 4.41 2pgwE1 SER 337 HB2 -0.01 0.01 -0.01 -0.04 3.95 3.90 2pgwE1 SER 337 HB3 -0.01 -0.11 -0.07 -0.04 3.93 3.71 2pgwE1 SER 338 H -0.05 0.22 0.07 -0.55 8.46 8.16 2pgwE1 SER 338 HA -0.12 0.07 0.52 -0.75 4.49 4.20 2pgwE1 SER 338 HB2 -0.05 0.07 -0.18 -0.04 3.95 3.74 2pgwE1 SER 338 HB3 -0.04 -0.09 -0.01 -0.04 3.93 3.74 2pgwE1 PRO 339 HA -0.18 0.05 0.33 -0.51 4.44 4.12 2pgwE1 PRO 339 HB2 -0.38 0.08 0.08 -0.04 2.28 2.01 2pgwE1 PRO 339 HB3 -0.31 0.02 0.10 -0.04 2.02 1.79 2pgwE1 PRO 339 HG2 -1.01 0.03 -0.19 -0.04 2.03 0.82 2pgwE1 PRO 339 HG3 -1.33 0.06 0.03 -0.04 2.03 0.75 2pgwE1 PRO 339 HD2 -0.34 0.01 0.34 -0.04 3.68 3.65 2pgwE1 PRO 339 HD3 -0.29 0.44 0.19 -0.04 3.65 3.95 2pgwE1 ASP 340 H -0.17 0.13 0.11 -0.55 8.40 7.93 2pgwE1 ASP 340 HA -0.23 0.07 0.52 -0.75 4.63 4.24 2pgwE1 ASP 340 HB2 -0.06 0.02 0.12 -0.04 2.71 2.75 2pgwE1 ASP 340 HB3 -0.06 0.04 0.18 -0.04 2.70 2.82 2pgwE1 LEU 341 H -0.72 0.14 0.10 -0.55 8.37 7.35 2pgwE1 LEU 341 HA -0.24 0.23 0.57 -0.75 4.35 4.15 2pgwE1 LEU 341 HB2 -2.87 -0.04 0.01 -0.04 1.64 -1.31 2pgwE1 LEU 341 HB3 -1.03 -0.00 0.09 -0.04 1.64 0.66 2pgwE1 LEU 341 HG -0.75 0.15 -0.06 -0.04 1.64 0.94 2pgwE1 LEU 341 HD13 -0.70 -0.04 0.01 -0.04 0.93 0.16 2pgwE1 LEU 341 HD23 -0.34 0.02 -0.23 -0.04 0.89 0.30 2pgwE1 THR 342 H -0.01 0.01 -0.43 -0.55 8.28 7.29 2pgwE1 THR 342 HA 0.52 0.12 0.57 -0.75 4.39 4.85 2pgwE1 THR 342 HB 0.15 -0.03 0.08 -0.04 4.32 4.48 2pgwE1 THR 342 HG23 0.19 0.06 -0.08 -0.04 1.22 1.35 2pgwE1 PRO 343 HA 0.15 0.25 0.46 -0.51 4.44 4.79 2pgwE1 PRO 343 HB2 0.12 -0.10 -0.09 -0.04 2.28 2.17 2pgwE1 PRO 343 HB3 0.15 0.03 -0.23 -0.04 2.02 1.93 2pgwE1 PRO 343 HG2 -0.01 0.01 -0.05 -0.04 2.03 1.94 2pgwE1 PRO 343 HG3 -0.12 0.07 -0.13 -0.04 2.03 1.82 2pgwE1 PRO 343 HD2 0.21 0.01 0.18 -0.04 3.68 4.04 2pgwE1 PRO 343 HD3 0.36 0.41 0.40 -0.04 3.65 4.78 2pgwE1 LYS 344 H 0.19 0.66 0.30 -0.55 8.42 9.03 2pgwE1 LYS 344 HA 0.11 0.16 0.89 -0.75 4.32 4.72 2pgwE1 LYS 344 HB2 0.11 0.04 0.01 -0.04 1.87 1.99 2pgwE1 LYS 344 HB3 0.15 -0.01 0.18 -0.04 1.79 2.06 2pgwE1 LYS 344 HG2 0.08 -0.05 -0.00 -0.04 1.46 1.45 2pgwE1 LYS 344 HG3 0.11 0.03 -0.18 -0.04 1.46 1.38 2pgwE1 LYS 344 HD2 0.08 0.01 0.12 -0.04 1.69 1.85 2pgwE1 LYS 344 HD3 0.07 -0.02 0.05 -0.04 1.68 1.74 2pgwE1 LYS 344 HE2 0.06 0.03 -0.01 -0.04 2.99 3.03 2pgwE1 LYS 344 HE3 0.05 0.02 0.03 -0.04 2.99 3.04 2pgwE1 ASN 345 H 0.08 0.27 0.06 -0.55 8.53 8.39 2pgwE1 ASN 345 HA 0.06 0.24 0.17 -0.75 4.76 4.47 2pgwE1 ASN 345 HB2 0.33 0.13 0.02 -0.04 2.88 3.31 2pgwE1 ASN 345 HB3 0.24 0.03 0.24 -0.04 2.79 3.26 2pgwE1 ASN 345 HD21 0.07 -0.03 -0.03 -0.04 7.03 7.00 2pgwE1 ASN 345 HD22 0.12 -0.01 -0.09 -0.04 7.74 7.72 2pgwE1 GLY 346 H 0.06 0.03 -0.48 -0.55 8.43 7.50 2pgwE1 GLY 346 HA2 -0.01 0.02 0.18 -0.51 4.01 3.69 2pgwE1 GLY 346 HA3 -0.25 0.09 0.51 -0.51 4.01 3.86 2pgwE1 TRP 347 H 0.23 0.18 -0.32 -0.55 7.97 7.52 2pgwE1 TRP 347 HA 0.14 0.37 0.95 -0.75 4.62 5.33 2pgwE1 TRP 347 HB2 0.05 0.06 -0.05 -0.04 3.23 3.25 2pgwE1 TRP 347 HB3 0.04 -0.10 -0.14 -0.04 3.23 2.98 2pgwE1 TRP 347 HD1 0.03 0.08 -0.11 -0.04 7.22 7.18 2pgwE1 TRP 347 HE1 0.01 -0.01 -0.01 -0.04 10.20 10.14 2pgwE1 TRP 347 HE3 -0.04 -0.06 -0.65 -0.04 7.59 6.80 2pgwE1 TRP 347 HZ2 -0.00 -0.02 -0.01 -0.04 7.44 7.36 2pgwE1 TRP 347 HZ3 -0.08 0.06 -0.09 -0.04 7.13 6.98 2pgwE1 TRP 347 HH2 -0.03 -0.01 0.00 -0.04 7.19 7.11 2pgwE1 LEU 348 H 0.42 0.46 0.11 -0.55 8.37 8.82 2pgwE1 LEU 348 HA 0.19 0.11 0.77 -0.75 4.35 4.67 2pgwE1 LEU 348 HB2 0.46 0.01 0.06 -0.04 1.64 2.13 2pgwE1 LEU 348 HB3 -0.08 0.06 -0.06 -0.04 1.64 1.52 2pgwE1 LEU 348 HG 0.05 -0.04 -0.35 -0.04 1.64 1.26 2pgwE1 LEU 348 HD13 -0.13 0.02 -0.13 -0.04 0.93 0.65 2pgwE1 LEU 348 HD23 0.14 0.01 -0.29 -0.04 0.89 0.72 2pgwE1 ASP 349 H 0.13 0.11 0.05 -0.55 8.40 8.15 2pgwE1 ASP 349 HA 0.04 0.13 0.61 -0.75 4.63 4.65 2pgwE1 ASP 349 HB2 0.09 -0.05 0.09 -0.04 2.71 2.80 2pgwE1 ASP 349 HB3 0.04 0.09 0.07 -0.04 2.70 2.86 2pgwE1 ALA 350 H -0.02 0.55 0.27 -0.55 8.40 8.67 2pgwE1 ALA 350 HA 0.06 -0.04 0.32 -0.75 4.34 3.93 2pgwE1 ALA 350 HB3 -0.09 0.01 0.03 -0.04 1.41 1.32 2pgwE1 PHE 351 H 0.03 0.08 0.14 -0.55 8.34 8.04 2pgwE1 PHE 351 HA 0.02 0.07 0.62 -0.75 4.62 4.57 2pgwE1 PHE 351 HB2 -0.06 -0.01 0.09 -0.04 3.15 3.13 2pgwE1 PHE 351 HB3 0.02 -0.03 0.06 -0.04 3.06 3.06 2pgwE1 PHE 351 HD2 -0.24 0.05 -0.04 -0.04 7.28 7.01 2pgwE1 PHE 351 HE2 -0.28 -0.03 -0.08 -0.04 7.38 6.95 2pgwE1 PHE 351 HZ -0.33 -0.01 -0.11 -0.04 7.32 6.82 2pgwE1 ARG 352 H 0.20 0.08 0.16 -0.55 8.46 8.35 2pgwE1 ARG 352 HA 0.28 0.23 0.94 -0.75 4.34 5.03 2pgwE1 ARG 352 HB2 0.10 -0.03 0.00 -0.04 1.90 1.92 2pgwE1 ARG 352 HB3 0.11 0.01 0.10 -0.04 1.80 1.97 2pgwE1 ARG 352 HG2 0.15 0.10 -0.11 -0.04 1.67 1.77 2pgwE1 ARG 352 HG3 0.09 -0.04 -0.04 -0.04 1.67 1.65 2pgwE1 ARG 352 HD2 0.28 0.08 -0.52 -0.04 3.22 3.01 2pgwE1 ARG 352 HD3 0.12 0.01 -0.15 -0.04 3.22 3.16 2pgwE1 LYS 353 H 0.12 -0.02 -0.01 -0.55 8.42 7.96 2pgwE1 LYS 353 HA 0.02 0.08 0.36 -0.75 4.32 4.02 2pgwE1 LYS 353 HB2 0.01 -0.01 0.03 -0.04 1.87 1.86 2pgwE1 LYS 353 HB3 -0.03 0.04 0.04 -0.04 1.79 1.80 2pgwE1 LYS 353 HG2 0.01 -0.15 0.08 -0.04 1.46 1.36 2pgwE1 LYS 353 HG3 -0.05 0.10 0.02 -0.04 1.46 1.48 2pgwE1 LYS 353 HD2 -0.00 0.04 -0.02 -0.04 1.69 1.67 2pgwE1 LYS 353 HD3 -0.01 -0.04 -0.01 -0.04 1.68 1.57 2pgwE1 LYS 353 HE2 -0.04 -0.02 -0.06 -0.04 2.99 2.83 2pgwE1 LYS 353 HE3 -0.03 0.05 -0.02 -0.04 2.99 2.95 2pgwE1 PRO 354 HA -0.05 0.15 -0.11 -0.51 4.44 3.91 2pgwE1 PRO 354 HB2 -0.06 -0.07 -0.05 -0.04 2.28 2.06 2pgwE1 PRO 354 HB3 -0.04 0.10 -0.07 -0.04 2.02 1.96 2pgwE1 PRO 354 HG2 -0.03 0.02 0.03 -0.04 2.03 2.01 2pgwE1 PRO 354 HG3 -0.02 0.17 -0.14 -0.04 2.03 1.99 2pgwE1 PRO 354 HD2 -0.04 0.04 0.11 -0.04 3.68 3.75 2pgwE1 PRO 354 HD3 -0.01 0.11 0.14 -0.04 3.65 3.85 2pgwE1 GLY 355 H -0.08 0.61 0.12 -0.55 8.43 8.54 2pgwE1 GLY 355 HA2 -0.09 0.08 0.50 -0.51 4.01 3.99 2pgwE1 GLY 355 HA3 -0.13 0.06 0.58 -0.51 4.01 4.01 2pgwE1 LEU 356 H -0.19 0.12 0.26 -0.55 8.37 8.00 2pgwE1 LEU 356 HA -0.02 0.10 0.46 -0.75 4.35 4.13 2pgwE1 LEU 356 HB2 -0.19 -0.03 0.10 -0.04 1.64 1.47 2pgwE1 LEU 356 HB3 0.40 -0.01 0.04 -0.04 1.64 2.04 2pgwE1 LEU 356 HG 0.05 -0.10 0.08 -0.04 1.64 1.63 2pgwE1 LEU 356 HD13 0.33 0.05 0.05 -0.04 0.93 1.32 2pgwE1 LEU 356 HD23 0.15 0.01 -0.12 -0.04 0.89 0.89 2pgwE1 GLY 357 H -0.16 0.29 -0.57 -0.55 8.43 7.45 2pgwE1 GLY 357 HA2 -0.06 0.11 0.01 -0.51 4.01 3.56 2pgwE1 GLY 357 HA3 0.11 0.00 0.14 -0.51 4.01 3.75 2pgwE1 PHE 358 H -0.63 -0.01 -0.17 -0.55 8.34 6.98 2pgwE1 PHE 358 HA -0.12 0.44 1.14 -0.75 4.62 5.33 2pgwE1 PHE 358 HB2 -0.09 -0.06 0.07 -0.04 3.15 3.03 2pgwE1 PHE 358 HB3 -0.10 0.07 -0.06 -0.04 3.06 2.93 2pgwE1 PHE 358 HD2 0.00 0.06 -0.34 -0.04 7.28 6.96 2pgwE1 PHE 358 HE2 0.03 0.02 -0.03 -0.04 7.38 7.35 2pgwE1 PHE 358 HZ 0.02 0.21 -0.01 -0.04 7.32 7.51 2pgwE1 GLN 359 H 0.12 0.55 0.35 -0.55 8.47 8.95 2pgwE1 GLN 359 HA 0.09 0.17 0.83 -0.75 4.36 4.69 2pgwE1 GLN 359 HB2 0.01 -0.10 0.09 -0.04 2.15 2.10 2pgwE1 GLN 359 HB3 0.02 0.01 -0.00 -0.04 2.02 2.01 2pgwE1 GLN 359 HG2 -0.02 0.05 -0.34 -0.04 2.40 2.05 2pgwE1 GLN 359 HG3 -0.01 -0.01 -0.08 -0.04 2.39 2.24 2pgwE1 GLN 359 HE21 -0.04 -0.02 -0.02 -0.04 6.97 6.85 2pgwE1 GLN 359 HE22 -0.05 0.04 -0.22 -0.04 7.69 7.41 2pgwE1 LEU 360 H 0.11 0.20 0.14 -0.55 8.37 8.28 2pgwE1 LEU 360 HA 0.02 0.30 1.11 -0.75 4.35 5.02 2pgwE1 LEU 360 HB2 0.06 -0.02 0.06 -0.04 1.64 1.70 2pgwE1 LEU 360 HB3 0.02 0.02 -0.06 -0.04 1.64 1.58 2pgwE1 LEU 360 HG -0.02 -0.01 -0.16 -0.04 1.64 1.41 2pgwE1 LEU 360 HD13 0.37 -0.01 -0.09 -0.04 0.93 1.16 2pgwE1 LEU 360 HD23 0.04 0.00 -0.08 -0.04 0.89 0.81 2pgwE1 ALA 361 H -0.00 0.60 0.17 -0.55 8.40 8.63 2pgwE1 ALA 361 HA 0.01 0.11 0.59 -0.75 4.34 4.30 2pgwE1 ALA 361 HB3 0.01 0.02 0.10 -0.04 1.41 1.49 2pgwE1 GLU 362 H 0.01 0.40 0.18 -0.55 8.60 8.66 2pgwE1 GLU 362 HA 0.02 0.05 0.30 -0.75 4.29 3.90 2pgwE1 GLU 362 HB2 0.01 -0.02 0.11 -0.04 2.09 2.15 2pgwE1 GLU 362 HB3 0.01 0.03 0.01 -0.04 1.99 2.00 2pgwE1 GLU 362 HG2 0.02 0.12 0.15 -0.04 2.34 2.59 2pgwE1 GLU 362 HG3 0.01 0.04 0.06 -0.04 2.34 2.41 2pgwE1 ASP 363 H 0.01 0.11 -0.22 -0.55 8.40 7.75 2pgwE1 ASP 363 HA 0.01 0.09 0.41 -0.75 4.63 4.39 2pgwE1 ASP 363 HB2 0.01 0.06 0.01 -0.04 2.71 2.75 2pgwE1 ASP 363 HB3 0.01 0.03 0.07 -0.04 2.70 2.77 2pgwE1 LEU 364 H 0.01 0.18 -0.17 -0.55 8.37 7.84 2pgwE1 LEU 364 HA 0.01 0.08 0.42 -0.75 4.35 4.11 2pgwE1 LEU 364 HB2 0.01 0.07 0.09 -0.04 1.64 1.77 2pgwE1 LEU 364 HB3 0.02 0.08 -0.01 -0.04 1.64 1.68 2pgwE1 LEU 364 HG 0.01 -0.13 0.02 -0.04 1.64 1.50 2pgwE1 LEU 364 HD13 0.02 0.02 -0.07 -0.04 0.93 0.86 2pgwE1 LEU 364 HD23 0.01 0.01 -0.04 -0.04 0.89 0.83 2pgwE1 VAL 365 H 0.01 0.42 -0.20 -0.55 8.24 7.92 2pgwE1 VAL 365 HA 0.01 0.02 0.43 -0.75 4.13 3.83 2pgwE1 VAL 365 HB 0.01 0.12 0.12 -0.04 2.12 2.33 2pgwE1 VAL 365 HG13 0.01 -0.00 -0.13 -0.04 0.97 0.80 2pgwE1 VAL 365 HG23 0.00 0.04 -0.09 -0.04 0.95 0.87 2pgwE1 ALA 366 H 0.01 0.67 -0.01 -0.55 8.40 8.52 2pgwE1 ALA 366 HA 0.02 0.02 0.41 -0.75 4.34 4.03 2pgwE1 ALA 366 HB3 0.01 0.03 0.11 -0.04 1.41 1.52 2pgwE1 GLU 367 H 0.01 0.36 -0.40 -0.55 8.60 8.04 2pgwE1 GLU 367 HA 0.02 0.03 0.59 -0.75 4.29 4.17 2pgwE1 GLU 367 HB2 0.01 0.11 0.17 -0.04 2.09 2.34 2pgwE1 GLU 367 HB3 0.01 -0.02 0.06 -0.04 1.99 2.00 2pgwE1 GLU 367 HG2 0.01 -0.04 0.04 -0.04 2.34 2.31 2pgwE1 GLU 367 HG3 0.01 0.10 0.05 -0.04 2.34 2.46 2pgwE1 GLY 368 H 0.02 0.41 -0.19 -0.55 8.43 8.13 2pgwE1 GLY 368 HA2 0.03 0.24 0.64 -0.51 4.01 4.42 2pgwE1 GLY 368 HA3 0.03 0.00 0.39 -0.51 4.01 3.92 2pgwE1 GLU 369 H 0.03 0.41 -0.15 -0.55 8.60 8.34 2pgwE1 GLU 369 HA 0.08 0.29 0.56 -0.75 4.29 4.46 2pgwE1 GLU 369 HB2 0.03 0.18 0.20 -0.04 2.09 2.46 2pgwE1 GLU 369 HB3 0.05 -0.04 0.04 -0.04 1.99 2.00 2pgwE1 GLU 369 HG2 0.00 0.05 -0.04 -0.04 2.34 2.31 2pgwE1 GLU 369 HG3 0.01 0.09 -0.02 -0.04 2.34 2.38 2pgwE1 GLY 370 H 0.04 0.39 -0.17 -0.55 8.43 8.15 2pgwE1 GLY 370 HA2 0.03 0.01 0.43 -0.51 4.01 3.98 2pgwE1 GLY 370 HA3 0.02 0.06 0.33 -0.51 4.01 3.92 2pgwE1 ARG 371 H 0.04 0.51 -0.19 -0.55 8.46 8.27 2pgwE1 ARG 371 HA 0.02 -0.01 0.40 -0.75 4.34 3.99 2pgwE1 ARG 371 HB2 0.04 0.18 0.33 -0.04 1.90 2.41 2pgwE1 ARG 371 HB3 0.05 -0.01 0.10 -0.04 1.80 1.90 2pgwE1 ARG 371 HG2 0.02 -0.07 0.03 -0.04 1.67 1.61 2pgwE1 ARG 371 HG3 0.01 -0.04 0.06 -0.04 1.67 1.67 2pgwE1 ARG 371 HD2 0.02 0.02 -0.17 -0.04 3.22 3.05 2pgwE1 ARG 371 HD3 0.01 -0.08 -0.03 -0.04 3.22 3.08 2pgwE1 TYR 372 H 0.16 0.46 -0.29 -0.55 8.29 8.06 2pgwE1 TYR 372 HA 0.00 -0.04 0.36 -0.75 4.56 4.13 2pgwE1 TYR 372 HB2 0.00 -0.10 -0.15 -0.04 3.06 2.77 2pgwE1 TYR 372 HB3 -0.00 0.24 0.20 -0.04 2.98 3.38 2pgwE1 TYR 372 HD2 -0.00 0.03 -0.09 -0.04 7.15 7.04 2pgwE1 TYR 372 HE2 -0.01 -0.07 -0.08 -0.04 6.85 6.65 2pgwE1 ALA 373 H 0.08 0.64 0.01 -0.55 8.40 8.58 2pgwE1 ALA 373 HA -0.22 -0.03 0.35 -0.75 4.34 3.69 2pgwE1 ALA 373 HB3 0.00 0.01 0.11 -0.04 1.41 1.49 2pgwE1 ALA 374 H -0.04 0.60 -0.21 -0.55 8.40 8.20 2pgwE1 ALA 374 HA -0.05 -0.03 0.37 -0.75 4.34 3.88 2pgwE1 ALA 374 HB3 -0.02 0.01 0.06 -0.04 1.41 1.42 2pgwE1 SER 375 H -0.11 0.38 -0.41 -0.55 8.46 7.77 2pgwE1 SER 375 HA -0.06 0.02 0.29 -0.75 4.49 3.99 2pgwE1 SER 375 HB2 -0.04 -0.12 0.06 -0.04 3.95 3.81 2pgwE1 SER 375 HB3 -0.03 0.03 0.07 -0.04 3.93 3.96