============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 59 rings ring int. center anis. iso. PHE 2 1.000 46.664 71.821 102.330 -99.200 -91.000 PHE 6 1.000 52.352 62.795 110.001 -99.200 -91.000 HIS 33 0.900 55.249 37.268 120.204 -99.200 -91.000 HIS 52 0.900 46.288 66.805 104.793 -99.200 -91.000 TYR 53 0.840 44.803 62.536 102.466 -99.200 -91.000 PHE 67 1.000 49.132 69.560 75.563 -99.200 -91.000 TYR 68 0.840 50.520 66.229 83.618 -99.200 -91.000 TYR 77 0.840 38.729 61.105 79.372 -99.200 -91.000 HIS 82 0.900 38.426 52.574 80.420 -99.200 -91.000 PHE 89 1.000 35.088 42.398 86.632 -99.200 -91.000 HIS 93 0.900 41.742 35.781 98.895 -99.200 -91.000 TYR 95 0.840 46.449 32.681 97.325 -99.200 -91.000 TRP 109 1.040 42.242 32.931 77.102 -99.200 -91.000 TRP6 109 1.020 40.890 33.103 75.167 -99.200 -91.000 TYR 114 0.840 40.017 41.382 73.557 -99.200 -91.000 HIS 133 0.900 57.684 43.290 88.078 -99.200 -91.000 TYR 145 0.840 66.061 31.375 72.287 -99.200 -91.000 HIS 146 0.900 70.465 34.098 73.493 -99.200 -91.000 HIS 165 0.900 63.991 55.875 80.310 -99.200 -91.000 TYR 177 0.840 72.009 39.335 79.031 -99.200 -91.000 HIS 202 0.900 79.793 39.829 69.765 -99.200 -91.000 PHE 217 1.000 58.229 52.103 61.448 -99.200 -91.000 TYR 236 0.840 62.743 44.521 75.619 -99.200 -91.000 TYR 237 0.840 57.800 47.576 70.063 -99.200 -91.000 TRP 248 1.040 47.598 53.355 61.719 -99.200 -91.000 TRP6 248 1.020 46.765 53.872 59.571 -99.200 -91.000 PHE 256 1.000 60.948 45.377 67.398 -99.200 -91.000 HIS 260 0.900 57.890 46.681 79.391 -99.200 -91.000 HIS 264 0.900 52.126 51.839 83.090 -99.200 -91.000 PHE 267 1.000 47.081 48.913 75.026 -99.200 -91.000 HIS 271 0.900 50.165 58.201 82.644 -99.200 -91.000 HIS 286 0.900 61.677 32.723 69.172 -99.200 -91.000 TYR 290 0.840 62.952 29.621 77.362 -99.200 -91.000 PHE 303 1.000 38.032 31.667 79.912 -99.200 -91.000 TYR 304 0.840 44.012 25.655 82.544 -99.200 -91.000 PHE 307 1.000 50.281 29.066 89.503 -99.200 -91.000 PHE 319 1.000 48.411 37.713 95.856 -99.200 -91.000 TYR 320 0.840 46.312 34.945 90.418 -99.200 -91.000 PHE 323 1.000 40.655 41.135 87.520 -99.200 -91.000 TRP 330 1.040 37.978 42.701 78.478 -99.200 -91.000 TRP6 330 1.020 35.746 43.485 78.414 -99.200 -91.000 TYR 332 0.840 41.875 52.851 74.904 -99.200 -91.000 TYR 354 0.840 48.216 72.098 63.870 -99.200 -91.000 TYR 364 0.840 60.332 76.661 71.580 -99.200 -91.000 TYR 368 0.840 69.304 63.610 65.682 -99.200 -91.000 HIS 374 0.900 55.471 58.177 70.104 -99.200 -91.000 PHE 376 1.000 57.395 68.050 68.524 -99.200 -91.000 PHE 384 1.000 65.303 82.300 74.803 -99.200 -91.000 PHE 398 1.000 49.114 75.937 78.051 -99.200 -91.000 HIS 399 0.900 53.800 68.760 83.636 -99.200 -91.000 TYR 404 0.840 67.289 70.002 80.964 -99.200 -91.000 PHE 405 1.000 65.176 59.860 77.207 -99.200 -91.000 PHE 429 1.000 53.186 72.985 74.956 -99.200 -91.000 TRP 443 1.040 58.086 86.956 83.966 -99.200 -91.000 TRP6 443 1.020 57.354 84.829 83.233 -99.200 -91.000 TYR 449 0.840 57.792 85.169 88.495 -99.200 -91.000 HIS 464 0.900 72.112 70.846 105.210 -99.200 -91.000 TYR 469 0.840 55.456 66.613 111.629 -99.200 -91.000 PHE 470 1.000 56.428 62.244 114.077 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wytD1 SER 2 HA 0.07 -0.02 0.18 -0.75 4.49 3.97 1wytD1 SER 2 HB2 0.04 -0.07 -0.02 -0.04 3.95 3.86 1wytD1 SER 2 HB3 0.04 -0.01 0.04 -0.04 3.93 3.95 1wytD1 PHE 3 H 0.14 0.16 0.06 -0.55 8.34 8.14 1wytD1 PHE 3 HA -0.01 0.16 0.73 -0.75 4.62 4.75 1wytD1 PHE 3 HB2 -0.02 0.09 -0.23 -0.04 3.15 2.94 1wytD1 PHE 3 HB3 -0.02 -0.07 0.00 -0.04 3.06 2.93 1wytD1 PHE 3 HD2 -0.06 0.01 -0.06 -0.04 7.28 7.13 1wytD1 PHE 3 HE2 -0.33 -0.06 -0.03 -0.04 7.38 6.92 1wytD1 PHE 3 HZ -0.20 0.02 0.05 -0.04 7.32 7.14 1wytD1 PRO 4 HA -0.07 0.00 0.48 -0.51 4.44 4.33 1wytD1 PRO 4 HB2 -0.18 0.05 -0.08 -0.04 2.28 2.03 1wytD1 PRO 4 HB3 -0.14 0.02 0.04 -0.04 2.02 1.90 1wytD1 PRO 4 HG2 -0.58 0.01 -0.01 -0.04 2.03 1.41 1wytD1 PRO 4 HG3 -0.30 0.03 0.01 -0.04 2.03 1.73 1wytD1 PRO 4 HD2 -1.08 0.15 0.18 -0.04 3.68 2.88 1wytD1 PRO 4 HD3 -0.26 0.16 0.07 -0.04 3.65 3.57 1wytD1 LEU 5 H -0.03 0.08 0.19 -0.55 8.37 8.07 1wytD1 LEU 5 HA 0.09 0.21 0.61 -0.75 4.35 4.50 1wytD1 LEU 5 HB2 -0.02 -0.06 0.17 -0.04 1.64 1.69 1wytD1 LEU 5 HB3 0.00 -0.12 0.12 -0.04 1.64 1.60 1wytD1 LEU 5 HG 0.10 0.10 0.06 -0.04 1.64 1.85 1wytD1 LEU 5 HD13 0.27 0.01 0.04 -0.04 0.93 1.20 1wytD1 LEU 5 HD23 0.14 0.03 0.03 -0.04 0.89 1.05 1wytD1 ILE 6 H -0.26 0.23 0.15 -0.55 8.25 7.82 1wytD1 ILE 6 HA -0.73 0.12 0.30 -0.75 4.18 3.12 1wytD1 ILE 6 HB -1.03 0.08 0.10 -0.04 1.89 1.00 1wytD1 ILE 6 HG12 -0.41 0.03 -0.03 -0.04 1.49 1.03 1wytD1 ILE 6 HG13 -0.53 -0.04 -0.15 -0.04 1.21 0.45 1wytD1 ILE 6 HG23 -0.92 0.01 0.01 -0.04 0.93 -0.01 1wytD1 ILE 6 HD13 -0.54 0.00 -0.04 -0.04 0.88 0.26 1wytD1 PHE 7 H -0.46 0.04 -0.31 -0.55 8.34 7.06 1wytD1 PHE 7 HA -0.23 0.09 0.42 -0.75 4.62 4.14 1wytD1 PHE 7 HB2 -1.28 -0.02 0.02 -0.04 3.15 1.83 1wytD1 PHE 7 HB3 -0.76 0.08 -0.03 -0.04 3.06 2.31 1wytD1 PHE 7 HD2 -0.25 0.02 -0.03 -0.04 7.28 6.97 1wytD1 PHE 7 HE2 0.03 0.09 0.05 -0.04 7.38 7.50 1wytD1 PHE 7 HZ 0.05 0.03 0.02 -0.04 7.32 7.38 1wytD1 GLU 8 H -0.18 0.11 -0.22 -0.55 8.60 7.77 1wytD1 GLU 8 HA -0.01 0.11 0.45 -0.75 4.29 4.07 1wytD1 GLU 8 HB2 -0.07 0.06 0.07 -0.04 2.09 2.11 1wytD1 GLU 8 HB3 -0.01 0.04 0.08 -0.04 1.99 2.06 1wytD1 GLU 8 HG2 0.12 0.06 0.03 -0.04 2.34 2.51 1wytD1 GLU 8 HG3 -0.04 -0.14 0.09 -0.04 2.34 2.21 1wytD1 ARG 9 H -0.17 0.23 -0.44 -0.55 8.46 7.53 1wytD1 ARG 9 HA -0.08 0.07 0.44 -0.75 4.34 4.01 1wytD1 ARG 9 HB2 -0.21 0.12 -0.04 -0.04 1.90 1.72 1wytD1 ARG 9 HB3 -0.12 -0.10 0.02 -0.04 1.80 1.57 1wytD1 ARG 9 HG2 -0.14 -0.02 -0.09 -0.04 1.67 1.38 1wytD1 ARG 9 HG3 -0.19 0.19 -0.17 -0.04 1.67 1.46 1wytD1 ARG 9 HD2 -0.29 -0.05 -0.10 -0.04 3.22 2.73 1wytD1 ARG 9 HD3 -0.11 -0.06 -0.07 -0.04 3.22 2.94 1wytD1 SER 10 H -0.09 0.16 -0.59 -0.55 8.46 7.40 1wytD1 SER 10 HA -0.05 0.16 0.39 -0.75 4.49 4.23 1wytD1 SER 10 HB2 0.03 0.21 0.08 -0.04 3.95 4.23 1wytD1 SER 10 HB3 0.02 -0.10 0.06 -0.04 3.93 3.87 1wytD1 ARG 11 H -0.01 0.53 0.32 -0.55 8.46 8.75 1wytD1 ARG 11 HA 0.01 0.12 0.80 -0.75 4.34 4.52 1wytD1 ARG 11 HB2 -0.01 -0.06 0.12 -0.04 1.90 1.91 1wytD1 ARG 11 HB3 0.00 0.00 0.03 -0.04 1.80 1.79 1wytD1 ARG 11 HG2 -0.01 0.18 -0.41 -0.04 1.67 1.39 1wytD1 ARG 11 HG3 -0.01 -0.08 -0.03 -0.04 1.67 1.51 1wytD1 ARG 11 HD2 0.00 -0.09 0.06 -0.04 3.22 3.15 1wytD1 ARG 11 HD3 0.00 0.20 0.18 -0.04 3.22 3.56 1wytD1 LYS 12 H 0.02 0.16 0.11 -0.55 8.42 8.15 1wytD1 LYS 12 HA 0.02 0.01 0.42 -0.75 4.32 4.02 1wytD1 LYS 12 HB2 0.02 0.01 0.17 -0.04 1.87 2.03 1wytD1 LYS 12 HB3 0.02 0.01 0.08 -0.04 1.79 1.86 1wytD1 LYS 12 HG2 0.02 0.02 0.05 -0.04 1.46 1.51 1wytD1 LYS 12 HG3 0.02 0.00 0.02 -0.04 1.46 1.46 1wytD1 LYS 12 HD2 0.01 0.00 -0.03 -0.04 1.69 1.64 1wytD1 LYS 12 HD3 0.01 -0.00 -0.17 -0.04 1.68 1.48 1wytD1 LYS 12 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 1wytD1 LYS 12 HE3 0.02 -0.16 0.16 -0.04 2.99 2.96 1wytD1 GLY 13 H 0.02 0.13 0.21 -0.55 8.43 8.24 1wytD1 GLY 13 HA2 0.01 -0.01 0.34 -0.51 4.01 3.84 1wytD1 GLY 13 HA3 0.01 0.07 0.47 -0.51 4.01 4.05 1wytD1 ARG 14 H 0.01 0.63 -0.23 -0.55 8.46 8.31 1wytD1 ARG 14 HA 0.00 0.00 0.46 -0.75 4.34 4.05 1wytD1 ARG 14 HB2 -0.00 -0.01 0.03 -0.04 1.90 1.88 1wytD1 ARG 14 HB3 -0.00 0.16 0.00 -0.04 1.80 1.91 1wytD1 ARG 14 HG2 -0.01 -0.07 -0.55 -0.04 1.67 1.00 1wytD1 ARG 14 HG3 -0.00 -0.04 -0.01 -0.04 1.67 1.57 1wytD1 ARG 14 HD2 -0.02 0.17 0.09 -0.04 3.22 3.43 1wytD1 ARG 14 HD3 -0.01 -0.24 0.03 -0.04 3.22 2.96 1wytD1 ARG 15 H 0.00 0.12 0.14 -0.55 8.46 8.17 1wytD1 ARG 15 HA 0.00 0.17 0.88 -0.75 4.34 4.64 1wytD1 ARG 15 HB2 0.00 -0.05 0.07 -0.04 1.90 1.89 1wytD1 ARG 15 HB3 0.00 0.05 -0.07 -0.04 1.80 1.74 1wytD1 ARG 15 HG2 0.00 0.17 -0.16 -0.04 1.67 1.63 1wytD1 ARG 15 HG3 0.00 -0.04 -0.03 -0.04 1.67 1.57 1wytD1 ARG 15 HD2 0.01 0.11 -0.12 -0.04 3.22 3.18 1wytD1 ARG 15 HD3 0.01 -0.02 -0.08 -0.04 3.22 3.08 1wytD1 GLY 16 H 0.00 0.14 0.03 -0.55 8.43 8.06 1wytD1 GLY 16 HA2 0.00 -0.09 0.97 -0.51 4.01 4.38 1wytD1 GLY 16 HA3 0.00 0.06 0.44 -0.51 4.01 4.01 1wytD1 LEU 17 H 0.00 0.12 0.14 -0.55 8.37 8.09 1wytD1 LEU 17 HA 0.00 0.05 0.45 -0.75 4.35 4.10 1wytD1 LEU 17 HB2 0.00 0.01 0.11 -0.04 1.64 1.72 1wytD1 LEU 17 HB3 0.00 0.02 -0.04 -0.04 1.64 1.58 1wytD1 LEU 17 HG 0.00 -0.03 0.06 -0.04 1.64 1.63 1wytD1 LEU 17 HD13 -0.00 0.02 -0.00 -0.04 0.93 0.90 1wytD1 LEU 17 HD23 0.00 0.01 -0.01 -0.04 0.89 0.85 1wytD1 LYS 18 H 0.00 0.19 0.09 -0.55 8.42 8.15 1wytD1 LYS 18 HA 0.00 0.14 0.82 -0.75 4.32 4.53 1wytD1 LYS 18 HB2 0.00 -0.02 0.20 -0.04 1.87 2.02 1wytD1 LYS 18 HB3 0.00 0.05 0.07 -0.04 1.79 1.88 1wytD1 LYS 18 HG2 0.00 0.03 -0.15 -0.04 1.46 1.31 1wytD1 LYS 18 HG3 0.00 0.12 -0.23 -0.04 1.46 1.32 1wytD1 LYS 18 HD2 0.00 -0.04 0.02 -0.04 1.69 1.63 1wytD1 LYS 18 HD3 0.00 0.00 0.00 -0.04 1.68 1.65 1wytD1 LYS 18 HE2 0.00 -0.04 -0.00 -0.04 2.99 2.91 1wytD1 LYS 18 HE3 0.00 -0.01 -0.05 -0.04 2.99 2.90 1wytD1 LEU 19 H 0.00 0.19 0.00 -0.55 8.37 8.02 1wytD1 LEU 19 HA 0.00 0.22 0.82 -0.75 4.35 4.64 1wytD1 LEU 19 HB2 0.00 0.03 0.01 -0.04 1.64 1.64 1wytD1 LEU 19 HB3 0.00 0.02 0.12 -0.04 1.64 1.75 1wytD1 LEU 19 HG 0.00 -0.05 -0.16 -0.04 1.64 1.40 1wytD1 LEU 19 HD13 -0.00 0.01 -0.03 -0.04 0.93 0.88 1wytD1 LEU 19 HD23 0.00 0.02 -0.17 -0.04 0.89 0.70 1wytD1 VAL 20 H 0.00 0.15 -0.13 -0.55 8.24 7.72 1wytD1 VAL 20 HA 0.00 0.20 0.96 -0.75 4.13 4.54 1wytD1 VAL 20 HB 0.00 0.01 -0.03 -0.04 2.12 2.06 1wytD1 VAL 20 HG13 0.00 -0.02 -0.26 -0.04 0.97 0.66 1wytD1 VAL 20 HG23 0.00 0.00 -0.19 -0.04 0.95 0.72 1wytD1 LYS 21 H 0.00 0.13 0.09 -0.55 8.42 8.08 1wytD1 LYS 21 HA 0.00 0.20 0.72 -0.75 4.32 4.49 1wytD1 LYS 21 HB2 0.00 0.02 0.02 -0.04 1.87 1.87 1wytD1 LYS 21 HB3 0.00 -0.01 0.06 -0.04 1.79 1.80 1wytD1 LYS 21 HG2 0.00 0.00 -0.07 -0.04 1.46 1.35 1wytD1 LYS 21 HG3 0.00 0.02 0.05 -0.04 1.46 1.50 1wytD1 LYS 21 HD2 0.00 0.01 -0.01 -0.04 1.69 1.64 1wytD1 LYS 21 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.61 1wytD1 LYS 21 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.93 1wytD1 LYS 21 HE3 0.00 0.01 0.00 -0.04 2.99 2.96 1wytD1 ALA 22 H 0.00 0.06 -0.02 -0.55 8.40 7.90 1wytD1 ALA 22 HA 0.00 0.22 0.87 -0.75 4.34 4.68 1wytD1 ALA 22 HB3 0.00 0.01 0.03 -0.04 1.41 1.41 1wytD1 VAL 23 H 0.00 0.21 -0.12 -0.55 8.24 7.79 1wytD1 VAL 23 HA 0.00 0.09 0.44 -0.75 4.13 3.91 1wytD1 VAL 23 HB 0.00 -0.03 0.10 -0.04 2.12 2.16 1wytD1 VAL 23 HG13 0.00 0.04 -0.11 -0.04 0.97 0.86 1wytD1 VAL 23 HG23 0.00 0.00 -0.08 -0.04 0.95 0.83 1wytD1 PRO 24 HA 0.00 0.04 0.44 -0.51 4.44 4.41 1wytD1 PRO 24 HB2 0.00 0.05 -0.05 -0.04 2.28 2.25 1wytD1 PRO 24 HB3 0.00 0.03 0.07 -0.04 2.02 2.09 1wytD1 PRO 24 HG2 0.00 -0.01 -0.03 -0.04 2.03 1.96 1wytD1 PRO 24 HG3 0.00 0.04 0.04 -0.04 2.03 2.07 1wytD1 PRO 24 HD2 0.00 0.01 0.23 -0.04 3.68 3.88 1wytD1 PRO 24 HD3 0.00 0.32 0.29 -0.04 3.65 4.23 1wytD1 LYS 25 H 0.00 0.11 0.13 -0.55 8.42 8.11 1wytD1 LYS 25 HA 0.01 0.14 0.58 -0.75 4.32 4.29 1wytD1 LYS 25 HB2 0.01 -0.15 0.06 -0.04 1.87 1.74 1wytD1 LYS 25 HB3 0.00 0.04 0.10 -0.04 1.79 1.89 1wytD1 LYS 25 HG2 0.00 -0.03 0.15 -0.04 1.46 1.55 1wytD1 LYS 25 HG3 0.00 0.02 0.05 -0.04 1.46 1.50 1wytD1 LYS 25 HD2 0.00 0.01 0.01 -0.04 1.69 1.68 1wytD1 LYS 25 HD3 0.00 0.09 -0.05 -0.04 1.68 1.68 1wytD1 LYS 25 HE2 0.00 -0.00 0.01 -0.04 2.99 2.96 1wytD1 LYS 25 HE3 0.00 -0.02 0.01 -0.04 2.99 2.95 1wytD1 ALA 26 H 0.01 0.22 0.17 -0.55 8.40 8.25 1wytD1 ALA 26 HA 0.01 0.09 0.32 -0.75 4.34 4.01 1wytD1 ALA 26 HB3 0.01 0.03 0.09 -0.04 1.41 1.50 1wytD1 GLU 27 H 0.01 0.05 -0.20 -0.55 8.60 7.92 1wytD1 GLU 27 HA 0.01 0.17 0.36 -0.75 4.29 4.08 1wytD1 GLU 27 HB2 0.01 0.03 -0.02 -0.04 2.09 2.07 1wytD1 GLU 27 HB3 0.01 0.02 0.08 -0.04 1.99 2.05 1wytD1 GLU 27 HG2 0.01 -0.12 -0.03 -0.04 2.34 2.16 1wytD1 GLU 27 HG3 0.01 0.02 -0.10 -0.04 2.34 2.22 1wytD1 ASP 28 H 0.01 0.28 -0.34 -0.55 8.40 7.80 1wytD1 ASP 28 HA 0.01 0.11 0.55 -0.75 4.63 4.55 1wytD1 ASP 28 HB2 0.01 0.08 0.06 -0.04 2.71 2.81 1wytD1 ASP 28 HB3 0.01 0.00 0.08 -0.04 2.70 2.74 1wytD1 LEU 29 H 0.01 0.37 -0.24 -0.55 8.37 7.97 1wytD1 LEU 29 HA 0.01 0.17 0.92 -0.75 4.35 4.69 1wytD1 LEU 29 HB2 0.01 0.07 0.06 -0.04 1.64 1.73 1wytD1 LEU 29 HB3 0.00 -0.03 0.01 -0.04 1.64 1.58 1wytD1 LEU 29 HG 0.01 -0.04 -0.19 -0.04 1.64 1.38 1wytD1 LEU 29 HD13 0.00 -0.01 -0.09 -0.04 0.93 0.79 1wytD1 LEU 29 HD23 0.00 0.02 -0.06 -0.04 0.89 0.81 1wytD1 ILE 30 H 0.02 0.44 0.07 -0.55 8.25 8.24 1wytD1 ILE 30 HA 0.03 0.17 0.72 -0.75 4.18 4.35 1wytD1 ILE 30 HB 0.05 0.03 -0.12 -0.04 1.89 1.81 1wytD1 ILE 30 HG12 0.01 -0.11 -0.15 -0.04 1.49 1.21 1wytD1 ILE 30 HG13 0.03 -0.02 -0.07 -0.04 1.21 1.10 1wytD1 ILE 30 HG23 -0.01 0.02 -0.08 -0.04 0.93 0.83 1wytD1 ILE 30 HD13 0.01 0.00 -0.10 -0.04 0.88 0.75 1wytD1 PRO 31 HA 0.03 0.04 0.48 -0.51 4.44 4.49 1wytD1 PRO 31 HB2 0.04 -0.07 -0.00 -0.04 2.28 2.21 1wytD1 PRO 31 HB3 0.05 0.07 0.10 -0.04 2.02 2.19 1wytD1 PRO 31 HG2 0.36 -0.00 0.05 -0.04 2.03 2.39 1wytD1 PRO 31 HG3 0.17 0.07 0.05 -0.04 2.03 2.28 1wytD1 PRO 31 HD2 0.07 0.14 0.21 -0.04 3.68 4.05 1wytD1 PRO 31 HD3 0.06 0.17 0.11 -0.04 3.65 3.95 1wytD1 LYS 32 H 0.01 0.15 0.19 -0.55 8.42 8.22 1wytD1 LYS 32 HA 0.01 0.10 0.37 -0.75 4.32 4.05 1wytD1 LYS 32 HB2 -0.01 -0.04 0.15 -0.04 1.87 1.93 1wytD1 LYS 32 HB3 -0.01 0.06 -0.02 -0.04 1.79 1.77 1wytD1 LYS 32 HG2 0.00 0.03 0.08 -0.04 1.46 1.53 1wytD1 LYS 32 HG3 0.01 0.01 0.12 -0.04 1.46 1.55 1wytD1 LYS 32 HD2 -0.00 -0.01 0.03 -0.04 1.69 1.67 1wytD1 LYS 32 HD3 -0.00 0.02 0.01 -0.04 1.68 1.67 1wytD1 LYS 32 HE2 0.00 0.01 0.02 -0.04 2.99 2.98 1wytD1 LYS 32 HE3 0.00 -0.01 0.03 -0.04 2.99 2.97 1wytD1 GLU 33 H -0.06 0.06 -0.27 -0.55 8.60 7.78 1wytD1 GLU 33 HA -0.07 0.16 0.50 -0.75 4.29 4.12 1wytD1 GLU 33 HB2 -0.16 0.04 0.15 -0.04 2.09 2.07 1wytD1 GLU 33 HB3 -0.09 -0.03 0.07 -0.04 1.99 1.90 1wytD1 GLU 33 HG2 -0.42 0.07 -0.17 -0.04 2.34 1.77 1wytD1 GLU 33 HG3 -0.16 0.01 -0.02 -0.04 2.34 2.12 1wytD1 HIS 34 H 0.03 0.36 -0.55 -0.55 8.41 7.71 1wytD1 HIS 34 HA 0.00 0.16 0.82 -0.75 4.63 4.85 1wytD1 HIS 34 HB2 0.00 0.17 -0.03 -0.04 3.26 3.37 1wytD1 HIS 34 HB3 0.00 -0.05 0.01 -0.04 3.20 3.13 1wytD1 HIS 34 HD2 0.00 0.03 0.04 -0.04 6.97 7.00 1wytD1 HIS 34 HE1 0.00 -0.03 -0.04 -0.04 7.75 7.64 1wytD1 LEU 35 H 0.05 0.23 -0.08 -0.55 8.37 8.01 1wytD1 LEU 35 HA 0.04 0.06 0.64 -0.75 4.35 4.34 1wytD1 LEU 35 HB2 0.02 0.06 0.07 -0.04 1.64 1.76 1wytD1 LEU 35 HB3 0.02 0.05 -0.04 -0.04 1.64 1.62 1wytD1 LEU 35 HG 0.05 0.07 -0.28 -0.04 1.64 1.43 1wytD1 LEU 35 HD13 0.02 -0.00 -0.16 -0.04 0.93 0.74 1wytD1 LEU 35 HD23 0.03 0.01 -0.10 -0.04 0.89 0.78 1wytD1 ARG 36 H 0.02 0.08 0.11 -0.55 8.46 8.12 1wytD1 ARG 36 HA 0.01 0.02 0.38 -0.75 4.34 4.00 1wytD1 ARG 36 HB2 0.01 0.01 0.07 -0.04 1.90 1.96 1wytD1 ARG 36 HB3 0.01 -0.02 0.00 -0.04 1.80 1.75 1wytD1 ARG 36 HG2 0.00 0.02 -0.53 -0.04 1.67 1.12 1wytD1 ARG 36 HG3 0.00 -0.08 -0.04 -0.04 1.67 1.51 1wytD1 ARG 36 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.15 1wytD1 ARG 36 HD3 0.01 -0.05 -0.04 -0.04 3.22 3.10 1wytD1 GLU 37 H 0.00 0.08 0.13 -0.55 8.60 8.26 1wytD1 GLU 37 HA -0.00 0.11 0.50 -0.75 4.29 4.14 1wytD1 GLU 37 HB2 -0.00 0.05 0.14 -0.04 2.09 2.23 1wytD1 GLU 37 HB3 -0.01 -0.10 0.16 -0.04 1.99 2.01 1wytD1 GLU 37 HG2 -0.01 -0.02 -0.01 -0.04 2.34 2.26 1wytD1 GLU 37 HG3 -0.01 0.00 -0.07 -0.04 2.34 2.23 1wytD1 VAL 38 H -0.01 0.07 0.07 -0.55 8.24 7.82 1wytD1 VAL 38 HA -0.01 0.21 0.82 -0.75 4.13 4.39 1wytD1 VAL 38 HB -0.03 -0.05 0.11 -0.04 2.12 2.11 1wytD1 VAL 38 HG13 -0.04 0.06 -0.09 -0.04 0.97 0.87 1wytD1 VAL 38 HG23 -0.02 -0.02 -0.05 -0.04 0.95 0.82 1wytD1 PRO 39 HA -0.00 0.06 0.35 -0.51 4.44 4.33 1wytD1 PRO 39 HB2 -0.00 0.01 -0.03 -0.04 2.28 2.22 1wytD1 PRO 39 HB3 0.00 0.03 0.08 -0.04 2.02 2.09 1wytD1 PRO 39 HG2 -0.00 0.00 0.06 -0.04 2.03 2.05 1wytD1 PRO 39 HG3 0.00 0.06 0.01 -0.04 2.03 2.06 1wytD1 PRO 39 HD2 -0.01 0.05 0.16 -0.04 3.68 3.84 1wytD1 PRO 39 HD3 -0.01 0.28 0.26 -0.04 3.65 4.15 1wytD1 PRO 40 HA -0.03 0.07 0.53 -0.51 4.44 4.50 1wytD1 PRO 40 HB2 0.03 0.01 -0.03 -0.04 2.28 2.25 1wytD1 PRO 40 HB3 0.01 0.04 0.09 -0.04 2.02 2.13 1wytD1 PRO 40 HG2 0.03 -0.01 0.12 -0.04 2.03 2.12 1wytD1 PRO 40 HG3 0.02 0.04 0.08 -0.04 2.03 2.13 1wytD1 PRO 40 HD2 0.01 0.06 0.22 -0.04 3.68 3.93 1wytD1 PRO 40 HD3 0.01 0.14 0.15 -0.04 3.65 3.91 1wytD1 ARG 41 H -0.10 0.12 0.08 -0.55 8.46 8.01 1wytD1 ARG 41 HA 0.01 0.15 0.46 -0.75 4.34 4.21 1wytD1 ARG 41 HB2 -0.50 -0.05 0.17 -0.04 1.90 1.48 1wytD1 ARG 41 HB3 -0.10 -0.00 0.11 -0.04 1.80 1.76 1wytD1 ARG 41 HG2 -0.16 0.02 -0.02 -0.04 1.67 1.47 1wytD1 ARG 41 HG3 -0.24 0.06 0.01 -0.04 1.67 1.46 1wytD1 ARG 41 HD2 -1.13 -0.02 0.01 -0.04 3.22 2.03 1wytD1 ARG 41 HD3 -0.38 0.01 -0.00 -0.04 3.22 2.81 1wytD1 LEU 42 H 0.08 0.60 -0.02 -0.55 8.37 8.49 1wytD1 LEU 42 HA 0.27 0.06 0.55 -0.75 4.35 4.47 1wytD1 LEU 42 HB2 0.07 0.03 0.03 -0.04 1.64 1.73 1wytD1 LEU 42 HB3 0.07 0.04 0.04 -0.04 1.64 1.75 1wytD1 LEU 42 HG 0.07 -0.03 -0.13 -0.04 1.64 1.51 1wytD1 LEU 42 HD13 0.04 -0.01 0.00 -0.04 0.93 0.93 1wytD1 LEU 42 HD23 0.12 -0.00 -0.07 -0.04 0.89 0.90 1wytD1 PRO 43 HA 0.03 0.05 0.37 -0.51 4.44 4.39 1wytD1 PRO 43 HB2 -0.22 0.03 -0.15 -0.04 2.28 1.90 1wytD1 PRO 43 HB3 -0.56 -0.03 -0.13 -0.04 2.02 1.26 1wytD1 PRO 43 HG2 -0.08 0.01 0.04 -0.04 2.03 1.97 1wytD1 PRO 43 HG3 -0.26 0.01 0.01 -0.04 2.03 1.75 1wytD1 PRO 43 HD2 0.06 0.07 0.19 -0.04 3.68 3.96 1wytD1 PRO 43 HD3 0.03 0.12 0.15 -0.04 3.65 3.90 1wytD1 GLU 44 H -0.01 0.13 0.07 -0.55 8.60 8.25 1wytD1 GLU 44 HA -0.00 0.19 0.86 -0.75 4.29 4.59 1wytD1 GLU 44 HB2 0.01 -0.14 0.17 -0.04 2.09 2.10 1wytD1 GLU 44 HB3 0.01 0.23 0.16 -0.04 1.99 2.35 1wytD1 GLU 44 HG2 0.02 0.07 -0.07 -0.04 2.34 2.32 1wytD1 GLU 44 HG3 0.05 0.13 -0.15 -0.04 2.34 2.32 1wytD1 VAL 45 H -0.03 0.25 -0.09 -0.55 8.24 7.82 1wytD1 VAL 45 HA -0.03 0.22 0.83 -0.75 4.13 4.39 1wytD1 VAL 45 HB -0.05 -0.05 -0.04 -0.04 2.12 1.94 1wytD1 VAL 45 HG13 -0.12 0.03 -0.41 -0.04 0.97 0.43 1wytD1 VAL 45 HG23 -0.06 -0.01 -0.21 -0.04 0.95 0.64 1wytD1 ASP 46 H -0.02 0.11 0.08 -0.55 8.40 8.03 1wytD1 ASP 46 HA -0.00 0.41 0.67 -0.75 4.63 4.96 1wytD1 ASP 46 HB2 0.00 -0.06 0.20 -0.04 2.71 2.81 1wytD1 ASP 46 HB3 -0.00 0.14 0.13 -0.04 2.70 2.93 1wytD1 GLU 47 H 0.01 0.24 0.18 -0.55 8.60 8.49 1wytD1 GLU 47 HA 0.02 0.11 0.37 -0.75 4.29 4.04 1wytD1 GLU 47 HB2 0.01 0.05 0.09 -0.04 2.09 2.20 1wytD1 GLU 47 HB3 0.01 0.01 0.09 -0.04 1.99 2.05 1wytD1 GLU 47 HG2 0.02 0.00 -0.10 -0.04 2.34 2.22 1wytD1 GLU 47 HG3 0.02 0.00 0.02 -0.04 2.34 2.34 1wytD1 LEU 48 H 0.01 0.13 -0.03 -0.55 8.37 7.94 1wytD1 LEU 48 HA 0.03 0.10 0.39 -0.75 4.35 4.11 1wytD1 LEU 48 HB2 0.01 -0.00 0.13 -0.04 1.64 1.74 1wytD1 LEU 48 HB3 0.01 0.02 0.01 -0.04 1.64 1.64 1wytD1 LEU 48 HG 0.01 0.02 0.04 -0.04 1.64 1.67 1wytD1 LEU 48 HD13 0.01 0.02 -0.02 -0.04 0.93 0.90 1wytD1 LEU 48 HD23 0.02 0.01 -0.02 -0.04 0.89 0.86 1wytD1 THR 49 H 0.01 0.06 -0.32 -0.55 8.28 7.47 1wytD1 THR 49 HA 0.01 0.07 0.36 -0.75 4.39 4.07 1wytD1 THR 49 HB -0.02 0.10 0.06 -0.04 4.32 4.42 1wytD1 THR 49 HG23 -0.06 0.04 -0.14 -0.04 1.22 1.02 1wytD1 LEU 50 H 0.03 0.42 -0.22 -0.55 8.37 8.05 1wytD1 LEU 50 HA 0.10 0.01 0.36 -0.75 4.35 4.07 1wytD1 LEU 50 HB2 0.06 0.02 0.02 -0.04 1.64 1.69 1wytD1 LEU 50 HB3 0.07 0.15 0.15 -0.04 1.64 1.97 1wytD1 LEU 50 HG 0.27 -0.03 -0.11 -0.04 1.64 1.73 1wytD1 LEU 50 HD13 0.15 -0.00 -0.01 -0.04 0.93 1.02 1wytD1 LEU 50 HD23 0.03 -0.01 -0.05 -0.04 0.89 0.82 1wytD1 VAL 51 H 0.08 0.49 -0.21 -0.55 8.24 8.04 1wytD1 VAL 51 HA 0.13 0.02 0.47 -0.75 4.13 3.99 1wytD1 VAL 51 HB 0.05 0.12 0.20 -0.04 2.12 2.45 1wytD1 VAL 51 HG13 0.05 -0.01 -0.10 -0.04 0.97 0.87 1wytD1 VAL 51 HG23 0.05 0.03 -0.00 -0.04 0.95 0.98 1wytD1 ARG 52 H 0.07 0.62 0.03 -0.55 8.46 8.63 1wytD1 ARG 52 HA 0.07 0.01 0.38 -0.75 4.34 4.05 1wytD1 ARG 52 HB2 0.04 0.07 0.16 -0.04 1.90 2.13 1wytD1 ARG 52 HB3 0.05 0.01 0.01 -0.04 1.80 1.83 1wytD1 ARG 52 HG2 0.04 -0.04 0.04 -0.04 1.67 1.67 1wytD1 ARG 52 HG3 0.02 -0.07 -0.08 -0.04 1.67 1.50 1wytD1 ARG 52 HD2 0.02 0.01 -0.01 -0.04 3.22 3.20 1wytD1 ARG 52 HD3 0.04 0.02 0.01 -0.04 3.22 3.25 1wytD1 HIS 53 H 0.13 0.61 -0.20 -0.55 8.41 8.40 1wytD1 HIS 53 HA 0.07 0.07 0.34 -0.75 4.63 4.37 1wytD1 HIS 53 HB2 -0.14 0.04 0.06 -0.04 3.26 3.19 1wytD1 HIS 53 HB3 -0.20 0.05 0.16 -0.04 3.20 3.16 1wytD1 HIS 53 HD2 -1.51 0.00 -0.10 -0.04 6.97 5.32 1wytD1 HIS 53 HE1 -0.10 0.11 0.03 -0.04 7.75 7.75 1wytD1 TYR 54 H 0.16 0.51 0.02 -0.55 8.29 8.42 1wytD1 TYR 54 HA -0.05 0.05 0.50 -0.75 4.56 4.31 1wytD1 TYR 54 HB2 0.05 0.09 0.14 -0.04 3.06 3.29 1wytD1 TYR 54 HB3 0.02 -0.02 0.03 -0.04 2.98 2.97 1wytD1 TYR 54 HD2 0.06 0.16 0.08 -0.04 7.15 7.41 1wytD1 TYR 54 HE2 0.05 -0.02 0.01 -0.04 6.85 6.85 1wytD1 THR 55 H 0.12 0.62 -0.15 -0.55 8.28 8.32 1wytD1 THR 55 HA 0.05 -0.00 0.47 -0.75 4.39 4.16 1wytD1 THR 55 HB 0.06 0.07 0.14 -0.04 4.32 4.55 1wytD1 THR 55 HG23 0.03 -0.02 -0.07 -0.04 1.22 1.12 1wytD1 GLY 56 H 0.07 0.64 -0.17 -0.55 8.43 8.42 1wytD1 GLY 56 HA2 -0.03 -0.02 0.36 -0.51 4.01 3.81 1wytD1 GLY 56 HA3 0.16 0.10 0.32 -0.51 4.01 4.08 1wytD1 LEU 57 H -0.19 0.36 -0.25 -0.55 8.37 7.74 1wytD1 LEU 57 HA -0.57 0.07 0.44 -0.75 4.35 3.54 1wytD1 LEU 57 HB2 -0.13 0.02 0.18 -0.04 1.64 1.67 1wytD1 LEU 57 HB3 -0.13 -0.04 -0.04 -0.04 1.64 1.39 1wytD1 LEU 57 HG -0.51 0.18 -0.01 -0.04 1.64 1.26 1wytD1 LEU 57 HD13 -0.19 -0.05 -0.04 -0.04 0.93 0.62 1wytD1 LEU 57 HD23 -0.25 -0.00 -0.02 -0.04 0.89 0.58 1wytD1 SER 58 H -0.06 0.55 -0.15 -0.55 8.46 8.25 1wytD1 SER 58 HA -0.03 -0.01 0.36 -0.75 4.49 4.06 1wytD1 SER 58 HB2 0.01 -0.11 0.07 -0.04 3.95 3.88 1wytD1 SER 58 HB3 0.02 0.04 0.15 -0.04 3.93 4.10 1wytD1 ARG 59 H -0.10 0.36 -0.44 -0.55 8.46 7.72 1wytD1 ARG 59 HA -0.04 0.08 0.59 -0.75 4.34 4.22 1wytD1 ARG 59 HB2 -0.08 0.13 0.09 -0.04 1.90 2.00 1wytD1 ARG 59 HB3 -0.05 -0.04 0.13 -0.04 1.80 1.80 1wytD1 ARG 59 HG2 -0.01 -0.05 0.03 -0.04 1.67 1.59 1wytD1 ARG 59 HG3 -0.02 -0.03 -0.05 -0.04 1.67 1.53 1wytD1 ARG 59 HD2 0.00 -0.10 -0.06 -0.04 3.22 3.02 1wytD1 ARG 59 HD3 -0.01 0.07 -0.14 -0.04 3.22 3.09 1wytD1 ARG 60 H -0.16 0.42 -0.60 -0.55 8.46 7.57 1wytD1 ARG 60 HA -0.10 0.11 0.74 -0.75 4.34 4.34 1wytD1 ARG 60 HB2 -0.28 0.11 0.15 -0.04 1.90 1.84 1wytD1 ARG 60 HB3 -0.16 -0.10 0.20 -0.04 1.80 1.70 1wytD1 ARG 60 HG2 -0.18 -0.02 0.02 -0.04 1.67 1.44 1wytD1 ARG 60 HG3 -0.32 0.06 -0.12 -0.04 1.67 1.25 1wytD1 ARG 60 HD2 -0.74 -0.02 -0.07 -0.04 3.22 2.35 1wytD1 ARG 60 HD3 -1.06 -0.02 -0.06 -0.04 3.22 2.04 1wytD1 GLN 61 H -0.05 0.33 -0.38 -0.55 8.47 7.82 1wytD1 GLN 61 HA -0.00 0.11 0.85 -0.75 4.36 4.56 1wytD1 GLN 61 HB2 -0.03 0.06 -0.14 -0.04 2.15 2.01 1wytD1 GLN 61 HB3 -0.01 0.10 0.08 -0.04 2.02 2.15 1wytD1 GLN 61 HG2 0.02 -0.10 -0.05 -0.04 2.40 2.23 1wytD1 GLN 61 HG3 0.04 0.06 -0.13 -0.04 2.39 2.32 1wytD1 GLN 61 HE21 0.08 -0.05 0.08 -0.04 6.97 7.04 1wytD1 GLN 61 HE22 0.08 0.35 0.17 -0.04 7.69 8.25 1wytD1 VAL 62 H 0.06 0.18 0.16 -0.55 8.24 8.10 1wytD1 VAL 62 HA 0.04 0.22 0.94 -0.75 4.13 4.57 1wytD1 VAL 62 HB 0.02 -0.01 -0.02 -0.04 2.12 2.07 1wytD1 VAL 62 HG13 0.00 0.03 -0.22 -0.04 0.97 0.74 1wytD1 VAL 62 HG23 0.07 -0.00 -0.10 -0.04 0.95 0.88 1wytD1 GLY 63 H 0.12 0.20 0.19 -0.55 8.43 8.39 1wytD1 GLY 63 HA2 0.26 0.21 0.61 -0.51 4.01 4.58 1wytD1 GLY 63 HA3 0.10 -0.00 0.34 -0.51 4.01 3.93 1wytD1 VAL 64 H 0.02 0.15 0.17 -0.55 8.24 8.03 1wytD1 VAL 64 HA 0.25 0.36 0.49 -0.75 4.13 4.48 1wytD1 VAL 64 HB 0.07 -0.11 0.08 -0.04 2.12 2.12 1wytD1 VAL 64 HG13 0.14 0.04 -0.21 -0.04 0.97 0.90 1wytD1 VAL 64 HG23 -0.08 0.03 0.05 -0.04 0.95 0.90 1wytD1 ASP 65 H 0.09 -0.02 -0.23 -0.55 8.40 7.70 1wytD1 ASP 65 HA 0.11 0.06 0.34 -0.75 4.63 4.38 1wytD1 ASP 65 HB2 0.07 -0.07 0.03 -0.04 2.71 2.70 1wytD1 ASP 65 HB3 0.06 0.08 -0.06 -0.04 2.70 2.74 1wytD1 THR 66 H 0.09 0.17 -0.38 -0.55 8.28 7.61 1wytD1 THR 66 HA 0.03 0.22 1.05 -0.75 4.39 4.94 1wytD1 THR 66 HB 0.01 0.06 0.09 -0.04 4.32 4.44 1wytD1 THR 66 HG23 0.03 -0.01 -0.09 -0.04 1.22 1.11 1wytD1 THR 67 H 0.11 0.61 0.19 -0.55 8.28 8.64 1wytD1 THR 67 HA 0.04 0.19 0.97 -0.75 4.39 4.84 1wytD1 THR 67 HB -0.16 -0.06 -0.22 -0.04 4.32 3.84 1wytD1 THR 67 HG23 -0.03 0.07 -0.01 -0.04 1.22 1.21 1wytD1 PHE 68 H 0.24 0.18 0.16 -0.55 8.34 8.37 1wytD1 PHE 68 HA 0.06 0.04 0.54 -0.75 4.62 4.50 1wytD1 PHE 68 HB2 0.13 -0.03 0.11 -0.04 3.15 3.32 1wytD1 PHE 68 HB3 0.27 0.01 0.20 -0.04 3.06 3.50 1wytD1 PHE 68 HD2 0.03 0.01 0.00 -0.04 7.28 7.28 1wytD1 PHE 68 HE2 -0.60 0.06 -0.02 -0.04 7.38 6.79 1wytD1 PHE 68 HZ -0.27 -0.04 -0.07 -0.04 7.32 6.90 1wytD1 TYR 69 H 0.07 0.18 0.14 -0.55 8.29 8.13 1wytD1 TYR 69 HA -0.29 0.29 0.80 -0.75 4.56 4.60 1wytD1 TYR 69 HB2 -0.16 0.03 0.17 -0.04 3.06 3.07 1wytD1 TYR 69 HB3 -0.27 -0.12 0.23 -0.04 2.98 2.79 1wytD1 TYR 69 HD2 -0.35 0.07 -0.22 -0.04 7.15 6.62 1wytD1 TYR 69 HE2 -0.52 -0.09 -0.24 -0.04 6.85 5.95 1wytD1 PRO 70 HA -0.38 0.36 0.43 -0.51 4.44 4.34 1wytD1 PRO 70 HB2 -0.53 -0.13 0.06 -0.04 2.28 1.64 1wytD1 PRO 70 HB3 -1.18 -0.01 -0.06 -0.04 2.02 0.73 1wytD1 PRO 70 HG2 -0.45 0.02 -0.26 -0.04 2.03 1.30 1wytD1 PRO 70 HG3 -1.32 0.01 -0.06 -0.04 2.03 0.61 1wytD1 PRO 70 HD2 -0.46 0.43 0.04 -0.04 3.68 3.65 1wytD1 PRO 70 HD3 -1.84 -0.02 -0.37 -0.04 3.65 1.39 1wytD1 LEU 71 H -0.14 0.50 -0.29 -0.55 8.37 7.90 1wytD1 LEU 71 HA -0.06 -0.01 0.58 -0.75 4.35 4.11 1wytD1 LEU 71 HB2 -0.11 0.02 0.08 -0.04 1.64 1.59 1wytD1 LEU 71 HB3 -0.07 0.00 -0.09 -0.04 1.64 1.44 1wytD1 LEU 71 HG 0.03 -0.02 -0.11 -0.04 1.64 1.50 1wytD1 LEU 71 HD13 0.16 -0.05 -0.27 -0.04 0.93 0.74 1wytD1 LEU 71 HD23 -0.07 -0.01 -0.07 -0.04 0.89 0.70 1wytD1 GLY 72 H -0.07 0.22 0.39 -0.55 8.43 8.43 1wytD1 GLY 72 HA2 -0.09 -0.03 0.27 -0.51 4.01 3.64 1wytD1 GLY 72 HA3 -0.04 0.09 0.19 -0.51 4.01 3.74 1wytD1 SER 73 H 0.01 0.10 0.08 -0.55 8.46 8.11 1wytD1 SER 73 HA 0.08 0.01 0.24 -0.75 4.49 4.07 1wytD1 SER 73 HB2 0.01 -0.07 0.14 -0.04 3.95 3.99 1wytD1 SER 73 HB3 0.11 -0.05 -0.08 -0.04 3.93 3.88 1wytD1 CYS 74 H -0.02 0.20 -0.25 -0.55 8.50 7.89 1wytD1 CYS 74 HA 0.01 0.17 0.94 -0.75 4.58 4.94 1wytD1 CYS 74 HB2 -0.12 0.08 -0.07 -0.04 2.97 2.82 1wytD1 CYS 74 HB3 -0.19 -0.01 -0.00 -0.04 2.97 2.73 1wytD1 THR 75 H -0.00 -0.04 0.07 -0.55 8.28 7.76 1wytD1 THR 75 HA 0.01 -0.02 0.30 -0.75 4.39 3.94 1wytD1 THR 75 HB -0.01 0.11 0.04 -0.04 4.32 4.42 1wytD1 THR 75 HG23 -0.02 -0.05 -0.02 -0.04 1.22 1.09 1wytD1 MET 76 H -0.06 0.18 -0.03 -0.55 8.47 8.01 1wytD1 MET 76 HA -0.04 0.18 0.59 -0.75 4.52 4.49 1wytD1 MET 76 HB2 -0.08 0.23 0.32 -0.04 2.15 2.58 1wytD1 MET 76 HB3 -0.16 -0.09 0.21 -0.04 2.03 1.95 1wytD1 MET 76 HG2 -0.23 -0.09 -0.01 -0.04 2.63 2.25 1wytD1 MET 76 HG3 -0.28 0.00 0.10 -0.04 2.56 2.34 1wytD1 MET 76 HE3 -0.88 -0.03 0.03 -0.04 2.10 1.18 1wytD1 LYS 77 H 0.04 0.50 -0.07 -0.55 8.42 8.34 1wytD1 LYS 77 HA 0.07 0.07 0.60 -0.75 4.32 4.32 1wytD1 LYS 77 HB2 0.04 -0.10 0.11 -0.04 1.87 1.87 1wytD1 LYS 77 HB3 0.02 -0.10 0.01 -0.04 1.79 1.68 1wytD1 LYS 77 HG2 -0.05 0.23 0.04 -0.04 1.46 1.63 1wytD1 LYS 77 HG3 -0.10 0.13 -0.28 -0.04 1.46 1.17 1wytD1 LYS 77 HD2 -0.29 -0.10 -0.07 -0.04 1.69 1.18 1wytD1 LYS 77 HD3 -0.08 -0.05 -0.01 -0.04 1.68 1.49 1wytD1 LYS 77 HE2 -0.02 -0.17 0.04 -0.04 2.99 2.79 1wytD1 LYS 77 HE3 -0.11 0.21 0.13 -0.04 2.99 3.17 1wytD1 TYR 78 H 0.17 0.03 0.11 -0.55 8.29 8.04 1wytD1 TYR 78 HA -0.00 0.03 0.35 -0.75 4.56 4.18 1wytD1 TYR 78 HB2 0.01 0.07 0.08 -0.04 3.06 3.17 1wytD1 TYR 78 HB3 -0.01 -0.03 0.10 -0.04 2.98 3.00 1wytD1 TYR 78 HD2 -0.01 0.01 -0.07 -0.04 7.15 7.04 1wytD1 TYR 78 HE2 -0.02 -0.01 -0.05 -0.04 6.85 6.73 1wytD1 ASN 79 H -0.23 0.09 0.10 -0.55 8.53 7.94 1wytD1 ASN 79 HA -0.36 0.30 0.74 -0.75 4.76 4.68 1wytD1 ASN 79 HB2 -0.17 -0.13 0.20 -0.04 2.88 2.74 1wytD1 ASN 79 HB3 -0.17 0.06 0.09 -0.04 2.79 2.73 1wytD1 ASN 79 HD21 -0.04 -0.01 -0.22 -0.04 7.03 6.72 1wytD1 ASN 79 HD22 -0.13 0.76 -0.25 -0.04 7.74 8.08 1wytD1 PRO 80 HA -0.76 0.00 0.43 -0.51 4.44 3.60 1wytD1 PRO 80 HB2 -0.39 -0.16 0.03 -0.04 2.28 1.72 1wytD1 PRO 80 HB3 -0.21 0.09 0.08 -0.04 2.02 1.94 1wytD1 PRO 80 HG2 -1.75 -0.05 0.08 -0.04 2.03 0.26 1wytD1 PRO 80 HG3 -0.47 0.09 0.04 -0.04 2.03 1.65 1wytD1 PRO 80 HD2 -0.48 0.22 0.25 -0.04 3.68 3.62 1wytD1 PRO 80 HD3 -0.50 0.23 -0.01 -0.04 3.65 3.33 1wytD1 LYS 81 H -0.00 0.19 0.21 -0.55 8.42 8.26 1wytD1 LYS 81 HA -0.04 0.12 0.44 -0.75 4.32 4.09 1wytD1 LYS 81 HB2 0.06 -0.01 0.09 -0.04 1.87 1.97 1wytD1 LYS 81 HB3 0.03 0.01 0.09 -0.04 1.79 1.88 1wytD1 LYS 81 HG2 0.16 0.01 0.13 -0.04 1.46 1.72 1wytD1 LYS 81 HG3 0.08 0.04 0.06 -0.04 1.46 1.60 1wytD1 LYS 81 HD2 0.03 -0.02 0.06 -0.04 1.69 1.72 1wytD1 LYS 81 HD3 0.00 0.04 0.04 -0.04 1.68 1.72 1wytD1 LYS 81 HE2 0.14 0.03 0.04 -0.04 2.99 3.16 1wytD1 LYS 81 HE3 0.07 0.01 0.03 -0.04 2.99 3.06 1wytD1 LEU 82 H -0.05 0.07 -0.38 -0.55 8.37 7.46 1wytD1 LEU 82 HA 0.07 0.07 0.36 -0.75 4.35 4.09 1wytD1 LEU 82 HB2 0.06 0.03 0.05 -0.04 1.64 1.74 1wytD1 LEU 82 HB3 0.01 0.00 -0.01 -0.04 1.64 1.61 1wytD1 LEU 82 HG 0.27 -0.00 -0.33 -0.04 1.64 1.53 1wytD1 LEU 82 HD13 0.11 -0.00 0.00 -0.04 0.93 1.00 1wytD1 LEU 82 HD23 0.16 0.02 -0.07 -0.04 0.89 0.96 1wytD1 HIS 83 H -0.04 0.41 -0.29 -0.55 8.41 7.95 1wytD1 HIS 83 HA 0.04 0.03 0.38 -0.75 4.63 4.32 1wytD1 HIS 83 HB2 -0.05 0.20 0.01 -0.04 3.26 3.38 1wytD1 HIS 83 HB3 -0.02 -0.06 0.05 -0.04 3.20 3.13 1wytD1 HIS 83 HD2 -0.08 0.05 -0.09 -0.04 6.97 6.81 1wytD1 HIS 83 HE1 0.15 0.01 -0.19 -0.04 7.75 7.67 1wytD1 GLU 84 H 0.05 0.37 -0.33 -0.55 8.60 8.15 1wytD1 GLU 84 HA 0.04 0.07 0.50 -0.75 4.29 4.14 1wytD1 GLU 84 HB2 0.03 0.12 0.13 -0.04 2.09 2.33 1wytD1 GLU 84 HB3 0.02 -0.02 0.04 -0.04 1.99 1.98 1wytD1 GLU 84 HG2 -0.01 0.04 0.04 -0.04 2.34 2.38 1wytD1 GLU 84 HG3 0.00 0.01 0.03 -0.04 2.34 2.34 1wytD1 GLU 85 H 0.06 0.33 -0.12 -0.55 8.60 8.32 1wytD1 GLU 85 HA 0.04 0.03 0.40 -0.75 4.29 4.02 1wytD1 GLU 85 HB2 0.05 -0.01 0.09 -0.04 2.09 2.18 1wytD1 GLU 85 HB3 0.07 0.17 0.15 -0.04 1.99 2.34 1wytD1 GLU 85 HG2 0.04 -0.02 -0.02 -0.04 2.34 2.31 1wytD1 GLU 85 HG3 0.06 0.01 -0.17 -0.04 2.34 2.19 1wytD1 ALA 86 H 0.10 0.39 -0.18 -0.55 8.40 8.17 1wytD1 ALA 86 HA 0.12 0.03 0.35 -0.75 4.34 4.09 1wytD1 ALA 86 HB3 0.09 0.03 0.01 -0.04 1.41 1.50 1wytD1 ALA 87 H 0.05 0.47 -0.28 -0.55 8.40 8.10 1wytD1 ALA 87 HA 0.04 0.02 0.40 -0.75 4.34 4.05 1wytD1 ALA 87 HB3 0.00 0.03 0.09 -0.04 1.41 1.49 1wytD1 ARG 88 H 0.06 0.47 -0.16 -0.55 8.46 8.27 1wytD1 ARG 88 HA 0.06 0.02 0.44 -0.75 4.34 4.10 1wytD1 ARG 88 HB2 0.02 -0.05 0.13 -0.04 1.90 1.96 1wytD1 ARG 88 HB3 0.03 0.02 0.10 -0.04 1.80 1.91 1wytD1 ARG 88 HG2 0.04 0.17 0.12 -0.04 1.67 1.95 1wytD1 ARG 88 HG3 0.02 0.01 -0.17 -0.04 1.67 1.49 1wytD1 ARG 88 HD2 0.02 -0.03 -0.01 -0.04 3.22 3.16 1wytD1 ARG 88 HD3 0.01 -0.04 -0.01 -0.04 3.22 3.14 1wytD1 LEU 89 H 0.12 0.37 -0.71 -0.55 8.37 7.60 1wytD1 LEU 89 HA -0.07 0.03 0.48 -0.75 4.35 4.03 1wytD1 LEU 89 HB2 0.12 0.36 0.16 -0.04 1.64 2.24 1wytD1 LEU 89 HB3 -0.24 -0.06 -0.03 -0.04 1.64 1.27 1wytD1 LEU 89 HG -0.12 -0.06 0.04 -0.04 1.64 1.46 1wytD1 LEU 89 HD13 -0.01 0.03 -0.02 -0.04 0.93 0.89 1wytD1 LEU 89 HD23 0.06 -0.01 -0.01 -0.04 0.89 0.89 1wytD1 PHE 90 H 0.29 0.50 -0.33 -0.55 8.34 8.24 1wytD1 PHE 90 HA 0.04 0.18 0.82 -0.75 4.62 4.91 1wytD1 PHE 90 HB2 0.17 0.08 0.05 -0.04 3.15 3.41 1wytD1 PHE 90 HB3 0.39 -0.08 0.11 -0.04 3.06 3.44 1wytD1 PHE 90 HD2 0.07 0.07 -0.07 -0.04 7.28 7.30 1wytD1 PHE 90 HE2 -0.08 -0.03 -0.17 -0.04 7.38 7.06 1wytD1 PHE 90 HZ -0.20 -0.01 -0.09 -0.04 7.32 6.98 1wytD1 ALA 91 H 0.06 0.31 -0.31 -0.55 8.40 7.91 1wytD1 ALA 91 HA 0.08 0.08 0.51 -0.75 4.34 4.25 1wytD1 ALA 91 HB3 0.03 0.01 0.09 -0.04 1.41 1.49 1wytD1 ASP 92 H -0.00 0.14 -0.18 -0.55 8.40 7.81 1wytD1 ASP 92 HA -0.01 0.15 0.60 -0.75 4.63 4.61 1wytD1 ASP 92 HB2 -0.03 0.02 0.11 -0.04 2.71 2.78 1wytD1 ASP 92 HB3 -0.02 -0.01 0.22 -0.04 2.70 2.85 1wytD1 LEU 93 H -0.02 0.55 -0.24 -0.55 8.37 8.12 1wytD1 LEU 93 HA -0.01 0.13 0.87 -0.75 4.35 4.58 1wytD1 LEU 93 HB2 -0.09 0.08 -0.03 -0.04 1.64 1.56 1wytD1 LEU 93 HB3 -0.10 -0.02 -0.10 -0.04 1.64 1.39 1wytD1 LEU 93 HG 0.01 -0.04 -0.46 -0.04 1.64 1.10 1wytD1 LEU 93 HD13 0.02 0.00 -0.04 -0.04 0.93 0.87 1wytD1 LEU 93 HD23 -0.03 0.03 0.02 -0.04 0.89 0.87 1wytD1 HIS 94 H 0.07 0.15 0.10 -0.55 8.41 8.18 1wytD1 HIS 94 HA -0.14 0.26 0.87 -0.75 4.63 4.87 1wytD1 HIS 94 HB2 -0.04 0.06 0.02 -0.04 3.26 3.25 1wytD1 HIS 94 HB3 -0.02 -0.07 0.08 -0.04 3.20 3.15 1wytD1 HIS 94 HD2 -0.04 0.04 -0.01 -0.04 6.97 6.91 1wytD1 HIS 94 HE1 0.05 0.06 -0.01 -0.04 7.75 7.79 1wytD1 PRO 95 HA 0.04 0.09 0.39 -0.51 4.44 4.45 1wytD1 PRO 95 HB2 -0.56 0.03 0.03 -0.04 2.28 1.74 1wytD1 PRO 95 HB3 -0.66 0.02 0.14 -0.04 2.02 1.47 1wytD1 PRO 95 HG2 -0.96 -0.00 0.07 -0.04 2.03 1.10 1wytD1 PRO 95 HG3 -1.57 0.06 0.09 -0.04 2.03 0.57 1wytD1 PRO 95 HD2 -1.45 0.08 0.25 -0.04 3.68 2.51 1wytD1 PRO 95 HD3 -0.66 0.22 0.23 -0.04 3.65 3.39 1wytD1 TYR 96 H 0.85 0.04 -0.37 -0.55 8.29 8.25 1wytD1 TYR 96 HA 0.21 0.27 0.88 -0.75 4.56 5.17 1wytD1 TYR 96 HB2 0.15 -0.03 0.02 -0.04 3.06 3.15 1wytD1 TYR 96 HB3 0.09 0.01 0.16 -0.04 2.98 3.19 1wytD1 TYR 96 HD2 0.27 0.07 -0.06 -0.04 7.15 7.39 1wytD1 TYR 96 HE2 0.25 0.02 -0.02 -0.04 6.85 7.05 1wytD1 GLN 97 H 0.20 0.43 -0.28 -0.55 8.47 8.27 1wytD1 GLN 97 HA 0.03 0.08 0.55 -0.75 4.36 4.26 1wytD1 GLN 97 HB2 0.02 -0.04 0.10 -0.04 2.15 2.19 1wytD1 GLN 97 HB3 0.06 -0.07 0.09 -0.04 2.02 2.05 1wytD1 GLN 97 HG2 0.06 0.24 -0.01 -0.04 2.40 2.65 1wytD1 GLN 97 HG3 0.04 0.03 -0.40 -0.04 2.39 2.02 1wytD1 GLN 97 HE21 -0.00 0.07 -0.01 -0.04 6.97 6.99 1wytD1 GLN 97 HE22 0.01 -0.05 -0.36 -0.04 7.69 7.24 1wytD1 ASP 98 H 0.02 0.09 0.13 -0.55 8.40 8.10 1wytD1 ASP 98 HA 0.04 0.17 0.42 -0.75 4.63 4.50 1wytD1 ASP 98 HB2 0.01 0.08 0.17 -0.04 2.71 2.93 1wytD1 ASP 98 HB3 0.01 -0.04 0.16 -0.04 2.70 2.79 1wytD1 PRO 99 HA 0.04 0.07 0.38 -0.51 4.44 4.41 1wytD1 PRO 99 HB2 0.07 0.08 0.07 -0.04 2.28 2.45 1wytD1 PRO 99 HB3 0.06 0.07 0.16 -0.04 2.02 2.26 1wytD1 PRO 99 HG2 0.05 -0.01 0.06 -0.04 2.03 2.09 1wytD1 PRO 99 HG3 0.07 0.06 0.10 -0.04 2.03 2.23 1wytD1 PRO 99 HD2 0.04 0.02 0.25 -0.04 3.68 3.96 1wytD1 PRO 99 HD3 0.08 0.28 0.21 -0.04 3.65 4.17 1wytD1 ARG 100 H 0.03 0.07 -0.56 -0.55 8.46 7.44 1wytD1 ARG 100 HA 0.03 0.12 0.42 -0.75 4.34 4.16 1wytD1 ARG 100 HB2 0.01 -0.02 0.07 -0.04 1.90 1.92 1wytD1 ARG 100 HB3 0.01 0.01 -0.05 -0.04 1.80 1.73 1wytD1 ARG 100 HG2 0.00 -0.00 0.02 -0.04 1.67 1.65 1wytD1 ARG 100 HG3 0.01 0.01 0.13 -0.04 1.67 1.78 1wytD1 ARG 100 HD2 0.00 0.06 0.04 -0.04 3.22 3.28 1wytD1 ARG 100 HD3 -0.00 -0.02 0.03 -0.04 3.22 3.18 1wytD1 THR 101 H 0.02 0.75 -0.33 -0.55 8.28 8.17 1wytD1 THR 101 HA 0.01 0.20 0.93 -0.75 4.39 4.77 1wytD1 THR 101 HB 0.00 -0.01 0.18 -0.04 4.32 4.45 1wytD1 THR 101 HG23 0.00 -0.02 -0.06 -0.04 1.22 1.10 1wytD1 ALA 102 H 0.02 0.44 -0.28 -0.55 8.40 8.03 1wytD1 ALA 102 HA -0.00 0.19 0.87 -0.75 4.34 4.64 1wytD1 ALA 102 HB3 -0.02 0.02 0.02 -0.04 1.41 1.39 1wytD1 GLN 103 H 0.03 0.24 -0.19 -0.55 8.47 8.01 1wytD1 GLN 103 HA 0.09 0.08 0.42 -0.75 4.36 4.20 1wytD1 GLN 103 HB2 0.06 0.03 0.06 -0.04 2.15 2.25 1wytD1 GLN 103 HB3 0.14 -0.02 0.04 -0.04 2.02 2.15 1wytD1 GLN 103 HG2 0.06 0.08 0.07 -0.04 2.40 2.57 1wytD1 GLN 103 HG3 0.06 0.05 0.08 -0.04 2.39 2.54 1wytD1 GLN 103 HE21 0.12 0.51 0.15 -0.04 6.97 7.71 1wytD1 GLN 103 HE22 0.07 0.39 0.04 -0.04 7.69 8.16 1wytD1 GLY 104 H 0.03 0.14 -0.29 -0.55 8.43 7.77 1wytD1 GLY 104 HA2 0.03 0.10 0.43 -0.51 4.01 4.06 1wytD1 GLY 104 HA3 0.07 0.10 0.24 -0.51 4.01 3.90 1wytD1 ALA 105 H 0.06 0.16 -0.23 -0.55 8.40 7.84 1wytD1 ALA 105 HA 0.20 0.09 0.44 -0.75 4.34 4.31 1wytD1 ALA 105 HB3 -0.19 0.05 0.04 -0.04 1.41 1.27 1wytD1 LEU 106 H -0.05 0.56 -0.02 -0.55 8.37 8.32 1wytD1 LEU 106 HA -0.07 0.04 0.35 -0.75 4.35 3.92 1wytD1 LEU 106 HB2 0.01 0.05 0.08 -0.04 1.64 1.74 1wytD1 LEU 106 HB3 0.02 -0.05 -0.13 -0.04 1.64 1.45 1wytD1 LEU 106 HG -0.00 -0.04 -0.21 -0.04 1.64 1.35 1wytD1 LEU 106 HD13 -0.13 -0.01 -0.08 -0.04 0.93 0.66 1wytD1 LEU 106 HD23 0.01 0.11 -0.09 -0.04 0.89 0.88 1wytD1 ARG 107 H -0.27 0.49 -0.35 -0.55 8.46 7.78 1wytD1 ARG 107 HA -1.59 0.01 0.41 -0.75 4.34 2.42 1wytD1 ARG 107 HB2 -0.51 0.04 0.12 -0.04 1.90 1.51 1wytD1 ARG 107 HB3 -0.21 0.13 0.13 -0.04 1.80 1.82 1wytD1 ARG 107 HG2 -0.06 -0.02 -0.24 -0.04 1.67 1.31 1wytD1 ARG 107 HG3 -0.33 -0.05 0.01 -0.04 1.67 1.27 1wytD1 ARG 107 HD2 0.23 -0.01 -0.02 -0.04 3.22 3.38 1wytD1 ARG 107 HD3 0.06 0.02 -0.03 -0.04 3.22 3.23 1wytD1 LEU 108 H -0.19 0.43 -0.22 -0.55 8.37 7.84 1wytD1 LEU 108 HA -0.26 0.00 0.39 -0.75 4.35 3.73 1wytD1 LEU 108 HB2 -0.56 0.06 0.11 -0.04 1.64 1.20 1wytD1 LEU 108 HB3 -0.31 0.13 0.12 -0.04 1.64 1.53 1wytD1 LEU 108 HG -1.54 -0.06 0.01 -0.04 1.64 0.01 1wytD1 LEU 108 HD13 -1.22 0.00 -0.03 -0.04 0.93 -0.35 1wytD1 LEU 108 HD23 -0.50 0.01 -0.43 -0.04 0.89 -0.07 1wytD1 MET 109 H -0.06 0.48 -0.29 -0.55 8.47 8.06 1wytD1 MET 109 HA -0.05 0.01 0.39 -0.75 4.52 4.13 1wytD1 MET 109 HB2 0.01 0.14 0.13 -0.04 2.15 2.38 1wytD1 MET 109 HB3 0.02 -0.04 -0.03 -0.04 2.03 1.94 1wytD1 MET 109 HG2 0.17 -0.05 -0.04 -0.04 2.63 2.68 1wytD1 MET 109 HG3 0.28 0.21 -0.01 -0.04 2.56 3.00 1wytD1 MET 109 HE3 0.11 0.02 -0.06 -0.04 2.10 2.13 1wytD1 TRP 110 H 0.02 0.50 -0.20 -0.55 7.97 7.74 1wytD1 TRP 110 HA -0.11 0.04 0.36 -0.75 4.62 4.16 1wytD1 TRP 110 HB2 -0.19 0.06 0.03 -0.04 3.23 3.08 1wytD1 TRP 110 HB3 -0.36 0.09 0.11 -0.04 3.23 3.03 1wytD1 TRP 110 HD1 0.01 0.14 -0.29 -0.04 7.22 7.03 1wytD1 TRP 110 HE1 0.01 -0.01 0.02 -0.04 10.20 10.18 1wytD1 TRP 110 HE3 0.02 0.05 -0.19 -0.04 7.59 7.43 1wytD1 TRP 110 HZ2 0.02 0.02 -0.01 -0.04 7.44 7.43 1wytD1 TRP 110 HZ3 0.07 -0.01 -0.06 -0.04 7.13 7.10 1wytD1 TRP 110 HH2 0.04 0.01 -0.03 -0.04 7.19 7.16 1wytD1 GLU 111 H 0.08 0.70 -0.07 -0.55 8.60 8.77 1wytD1 GLU 111 HA -0.48 0.02 0.42 -0.75 4.29 3.50 1wytD1 GLU 111 HB2 0.36 0.07 0.11 -0.04 2.09 2.58 1wytD1 GLU 111 HB3 -0.18 -0.04 0.00 -0.04 1.99 1.73 1wytD1 GLU 111 HG2 0.41 -0.06 0.00 -0.04 2.34 2.66 1wytD1 GLU 111 HG3 0.24 0.35 0.06 -0.04 2.34 2.95 1wytD1 LEU 112 H -0.03 0.57 -0.20 -0.55 8.37 8.16 1wytD1 LEU 112 HA -0.10 -0.01 0.38 -0.75 4.35 3.87 1wytD1 LEU 112 HB2 0.22 0.05 0.11 -0.04 1.64 1.97 1wytD1 LEU 112 HB3 -0.05 0.16 0.13 -0.04 1.64 1.84 1wytD1 LEU 112 HG -0.13 -0.04 -0.26 -0.04 1.64 1.18 1wytD1 LEU 112 HD13 -0.04 -0.03 -0.08 -0.04 0.93 0.73 1wytD1 LEU 112 HD23 -0.07 0.04 -0.00 -0.04 0.89 0.82 1wytD1 GLY 113 H -0.27 0.56 -0.26 -0.55 8.43 7.91 1wytD1 GLY 113 HA2 -0.21 -0.05 0.30 -0.51 4.01 3.53 1wytD1 GLY 113 HA3 -0.30 0.11 0.26 -0.51 4.01 3.56 1wytD1 GLU 114 H -0.70 0.49 -0.30 -0.55 8.60 7.54 1wytD1 GLU 114 HA -0.44 0.03 0.42 -0.75 4.29 3.55 1wytD1 GLU 114 HB2 -0.82 0.16 0.19 -0.04 2.09 1.58 1wytD1 GLU 114 HB3 -0.46 -0.08 0.02 -0.04 1.99 1.43 1wytD1 GLU 114 HG2 -2.00 0.33 0.04 -0.04 2.34 0.67 1wytD1 GLU 114 HG3 -1.94 -0.08 -0.02 -0.04 2.34 0.26 1wytD1 TYR 115 H -0.53 0.55 -0.11 -0.55 8.29 7.65 1wytD1 TYR 115 HA -0.16 0.03 0.46 -0.75 4.56 4.14 1wytD1 TYR 115 HB2 -0.19 0.07 0.11 -0.04 3.06 3.00 1wytD1 TYR 115 HB3 -0.17 -0.07 0.00 -0.04 2.98 2.70 1wytD1 TYR 115 HD2 -0.21 -0.04 -0.07 -0.04 7.15 6.79 1wytD1 TYR 115 HE2 -0.49 -0.02 -0.08 -0.04 6.85 6.22 1wytD1 LEU 116 H -0.12 0.70 -0.04 -0.55 8.37 8.36 1wytD1 LEU 116 HA -0.09 0.00 0.40 -0.75 4.35 3.91 1wytD1 LEU 116 HB2 -0.16 0.13 0.04 -0.04 1.64 1.61 1wytD1 LEU 116 HB3 -0.15 -0.07 -0.06 -0.04 1.64 1.32 1wytD1 LEU 116 HG -0.22 0.13 0.01 -0.04 1.64 1.52 1wytD1 LEU 116 HD13 -0.25 -0.02 -0.12 -0.04 0.93 0.51 1wytD1 LEU 116 HD23 -0.62 -0.02 -0.06 -0.04 0.89 0.15 1wytD1 LYS 117 H -0.14 0.52 -0.32 -0.55 8.42 7.92 1wytD1 LYS 117 HA -0.09 -0.09 0.38 -0.75 4.32 3.76 1wytD1 LYS 117 HB2 -0.17 0.13 0.12 -0.04 1.87 1.91 1wytD1 LYS 117 HB3 -0.11 0.13 -0.04 -0.04 1.79 1.74 1wytD1 LYS 117 HG2 -0.10 -0.02 -0.38 -0.04 1.46 0.92 1wytD1 LYS 117 HG3 -0.13 -0.11 -0.16 -0.04 1.46 1.02 1wytD1 LYS 117 HD2 -0.15 -0.16 -0.27 -0.04 1.69 1.06 1wytD1 LYS 117 HD3 -0.25 0.18 -0.28 -0.04 1.68 1.30 1wytD1 LYS 117 HE2 -0.16 -0.01 -0.08 -0.04 2.99 2.71 1wytD1 LYS 117 HE3 -0.10 0.14 -0.36 -0.04 2.99 2.62 1wytD1 ALA 118 H -0.07 0.43 -0.26 -0.55 8.40 7.95 1wytD1 ALA 118 HA -0.05 0.04 0.44 -0.75 4.34 4.01 1wytD1 ALA 118 HB3 -0.03 0.03 0.12 -0.04 1.41 1.48 1wytD1 LEU 119 H -0.04 0.35 -0.35 -0.55 8.37 7.79 1wytD1 LEU 119 HA -0.03 0.07 0.59 -0.75 4.35 4.22 1wytD1 LEU 119 HB2 0.01 0.10 0.14 -0.04 1.64 1.85 1wytD1 LEU 119 HB3 0.04 -0.08 -0.00 -0.04 1.64 1.56 1wytD1 LEU 119 HG -0.01 0.11 -0.01 -0.04 1.64 1.68 1wytD1 LEU 119 HD13 0.14 -0.03 -0.09 -0.04 0.93 0.91 1wytD1 LEU 119 HD23 -0.02 -0.03 0.01 -0.04 0.89 0.81 1wytD1 THR 120 H -0.05 0.39 -0.14 -0.55 8.28 7.93 1wytD1 THR 120 HA -0.09 0.17 0.94 -0.75 4.39 4.65 1wytD1 THR 120 HB -0.13 -0.08 0.04 -0.04 4.32 4.11 1wytD1 THR 120 HG23 -0.04 0.01 -0.08 -0.04 1.22 1.06 1wytD1 GLY 121 H -0.05 0.41 -0.14 -0.55 8.43 8.10 1wytD1 GLY 121 HA2 -0.04 0.10 0.27 -0.51 4.01 3.83 1wytD1 GLY 121 HA3 -0.03 -0.11 0.39 -0.51 4.01 3.74 1wytD1 MET 122 H -0.06 0.23 -0.01 -0.55 8.47 8.07 1wytD1 MET 122 HA -0.05 0.15 0.66 -0.75 4.52 4.53 1wytD1 MET 122 HB2 -0.07 -0.03 -0.05 -0.04 2.15 1.95 1wytD1 MET 122 HB3 -0.07 0.06 -0.07 -0.04 2.03 1.91 1wytD1 MET 122 HG2 -0.08 -0.01 -0.42 -0.04 2.63 2.09 1wytD1 MET 122 HG3 -0.07 -0.08 -0.23 -0.04 2.56 2.14 1wytD1 MET 122 HE3 -0.03 0.13 -0.32 -0.04 2.10 1.83 1wytD1 ASP 123 H -0.06 0.29 0.21 -0.55 8.40 8.29 1wytD1 ASP 123 HA -0.05 0.17 0.74 -0.75 4.63 4.73 1wytD1 ASP 123 HB2 -0.05 -0.00 0.09 -0.04 2.71 2.71 1wytD1 ASP 123 HB3 -0.03 0.01 0.09 -0.04 2.70 2.74 1wytD1 ALA 124 H -0.07 0.46 0.25 -0.55 8.40 8.50 1wytD1 ALA 124 HA -0.06 0.17 0.75 -0.75 4.34 4.44 1wytD1 ALA 124 HB3 -0.05 0.01 -0.02 -0.04 1.41 1.31 1wytD1 ILE 125 H -0.07 0.27 0.19 -0.55 8.25 8.09 1wytD1 ILE 125 HA -0.06 0.23 0.87 -0.75 4.18 4.48 1wytD1 ILE 125 HB -0.10 0.01 -0.33 -0.04 1.89 1.44 1wytD1 ILE 125 HG12 -0.07 0.07 -0.29 -0.04 1.49 1.16 1wytD1 ILE 125 HG13 -0.06 0.06 -0.38 -0.04 1.21 0.80 1wytD1 ILE 125 HG23 -0.14 0.00 -0.13 -0.04 0.93 0.62 1wytD1 ILE 125 HD13 -0.11 -0.03 -0.19 -0.04 0.88 0.52 1wytD1 THR 126 H -0.03 0.54 0.33 -0.55 8.28 8.57 1wytD1 THR 126 HA -0.03 0.21 0.96 -0.75 4.39 4.78 1wytD1 THR 126 HB -0.02 0.16 0.06 -0.04 4.32 4.49 1wytD1 THR 126 HG23 -0.00 0.03 0.17 -0.04 1.22 1.38 1wytD1 LEU 127 H -0.00 0.28 0.16 -0.55 8.37 8.27 1wytD1 LEU 127 HA -0.01 0.09 0.80 -0.75 4.35 4.48 1wytD1 LEU 127 HB2 0.02 0.11 0.04 -0.04 1.64 1.76 1wytD1 LEU 127 HB3 -0.01 -0.04 0.11 -0.04 1.64 1.66 1wytD1 LEU 127 HG -0.06 -0.01 -0.21 -0.04 1.64 1.32 1wytD1 LEU 127 HD13 -0.06 0.00 -0.01 -0.04 0.93 0.82 1wytD1 LEU 127 HD23 -0.09 0.02 -0.19 -0.04 0.89 0.59 1wytD1 GLU 128 H 0.03 0.00 -0.09 -0.55 8.60 7.99 1wytD1 GLU 128 HA 0.09 0.17 0.28 -0.75 4.29 4.07 1wytD1 GLU 128 HB2 0.06 0.11 -0.06 -0.04 2.09 2.16 1wytD1 GLU 128 HB3 0.04 -0.01 -0.03 -0.04 1.99 1.95 1wytD1 GLU 128 HG2 0.09 -0.15 -0.38 -0.04 2.34 1.86 1wytD1 GLU 128 HG3 0.09 -0.04 -0.33 -0.04 2.34 2.02 1wytD1 PRO 129 HA 0.24 -0.01 0.29 -0.51 4.44 4.45 1wytD1 PRO 129 HB2 0.08 0.07 -0.14 -0.04 2.28 2.25 1wytD1 PRO 129 HB3 -0.13 0.04 -0.07 -0.04 2.02 1.82 1wytD1 PRO 129 HG2 0.07 0.10 -0.31 -0.04 2.03 1.85 1wytD1 PRO 129 HG3 0.02 0.04 0.03 -0.04 2.03 2.07 1wytD1 PRO 129 HD2 0.03 -0.13 -0.19 -0.04 3.68 3.35 1wytD1 PRO 129 HD3 0.01 0.15 0.02 -0.04 3.65 3.79 1wytD1 ALA 130 H 1.03 0.09 0.06 -0.55 8.40 9.04 1wytD1 ALA 130 HA 0.07 0.17 0.54 -0.75 4.34 4.36 1wytD1 ALA 130 HB3 -0.14 -0.02 0.13 -0.04 1.41 1.34 1wytD1 ALA 131 H -0.05 0.09 -0.00 -0.55 8.40 7.89 1wytD1 ALA 131 HA 0.11 0.16 0.30 -0.75 4.34 4.15 1wytD1 ALA 131 HB3 -0.37 -0.04 0.05 -0.04 1.41 1.02 1wytD1 GLY 132 H 0.10 0.18 0.09 -0.55 8.43 8.25 1wytD1 GLY 132 HA2 0.08 0.12 0.33 -0.51 4.01 4.02 1wytD1 GLY 132 HA3 0.05 0.05 0.43 -0.51 4.01 4.03 1wytD1 ALA 133 H 0.07 0.21 0.16 -0.55 8.40 8.29 1wytD1 ALA 133 HA 0.09 0.15 0.77 -0.75 4.34 4.59 1wytD1 ALA 133 HB3 0.03 0.03 0.05 -0.04 1.41 1.49 1wytD1 HIS 134 H 0.17 0.51 -0.21 -0.55 8.41 8.33 1wytD1 HIS 134 HA -0.00 0.10 0.38 -0.75 4.63 4.35 1wytD1 HIS 134 HB2 0.02 0.09 0.03 -0.04 3.26 3.36 1wytD1 HIS 134 HB3 0.04 0.13 -0.12 -0.04 3.20 3.20 1wytD1 HIS 134 HD2 0.00 0.01 0.05 -0.04 6.97 6.99 1wytD1 HIS 134 HE1 0.01 -0.01 -0.39 -0.04 7.75 7.32 1wytD1 GLY 135 H 0.13 0.24 -0.30 -0.55 8.43 7.95 1wytD1 GLY 135 HA2 -0.10 0.08 0.46 -0.51 4.01 3.94 1wytD1 GLY 135 HA3 -0.03 0.24 0.24 -0.51 4.01 3.94 1wytD1 GLU 136 H -0.41 0.07 -0.40 -0.55 8.60 7.31 1wytD1 GLU 136 HA -0.13 0.04 0.35 -0.75 4.29 3.79 1wytD1 GLU 136 HB2 -0.10 -0.05 0.06 -0.04 2.09 1.95 1wytD1 GLU 136 HB3 -0.08 0.18 0.09 -0.04 1.99 2.13 1wytD1 GLU 136 HG2 -0.15 0.06 -0.16 -0.04 2.34 2.05 1wytD1 GLU 136 HG3 -0.04 -0.04 -0.04 -0.04 2.34 2.18 1wytD1 LEU 137 H -0.09 0.59 -0.16 -0.55 8.37 8.16 1wytD1 LEU 137 HA -0.04 0.05 0.35 -0.75 4.35 3.97 1wytD1 LEU 137 HB2 -0.01 -0.02 0.07 -0.04 1.64 1.63 1wytD1 LEU 137 HB3 -0.06 0.10 0.15 -0.04 1.64 1.79 1wytD1 LEU 137 HG -0.04 0.00 -0.31 -0.04 1.64 1.25 1wytD1 LEU 137 HD13 -0.00 0.00 -0.02 -0.04 0.93 0.87 1wytD1 LEU 137 HD23 0.02 -0.00 -0.02 -0.04 0.89 0.85 1wytD1 THR 138 H -0.14 0.40 -0.23 -0.55 8.28 7.76 1wytD1 THR 138 HA -0.06 0.06 0.36 -0.75 4.39 3.99 1wytD1 THR 138 HB -0.09 0.10 0.16 -0.04 4.32 4.46 1wytD1 THR 138 HG23 -0.03 -0.01 -0.08 -0.04 1.22 1.05 1wytD1 GLY 139 H -0.01 0.59 -0.21 -0.55 8.43 8.26 1wytD1 GLY 139 HA2 0.08 0.01 0.32 -0.51 4.01 3.91 1wytD1 GLY 139 HA3 0.22 0.02 0.22 -0.51 4.01 3.95 1wytD1 ILE 140 H 0.02 0.46 -0.32 -0.55 8.25 7.86 1wytD1 ILE 140 HA 0.05 0.01 0.45 -0.75 4.18 3.94 1wytD1 ILE 140 HB 0.00 0.10 0.08 -0.04 1.89 2.03 1wytD1 ILE 140 HG12 -0.20 0.20 -0.03 -0.04 1.49 1.42 1wytD1 ILE 140 HG13 -0.12 -0.08 -0.17 -0.04 1.21 0.81 1wytD1 ILE 140 HG23 0.16 0.00 -0.17 -0.04 0.93 0.88 1wytD1 ILE 140 HD13 -0.24 -0.02 -0.13 -0.04 0.88 0.46 1wytD1 LEU 141 H 0.03 0.60 -0.11 -0.55 8.37 8.34 1wytD1 LEU 141 HA 0.04 0.07 0.51 -0.75 4.35 4.22 1wytD1 LEU 141 HB2 0.00 0.11 0.16 -0.04 1.64 1.87 1wytD1 LEU 141 HB3 0.02 -0.00 -0.03 -0.04 1.64 1.58 1wytD1 LEU 141 HG 0.00 0.01 0.02 -0.04 1.64 1.63 1wytD1 LEU 141 HD13 -0.00 -0.01 -0.01 -0.04 0.93 0.87 1wytD1 LEU 141 HD23 -0.01 0.01 -0.08 -0.04 0.89 0.77 1wytD1 ILE 142 H 0.05 0.37 -0.34 -0.55 8.25 7.78 1wytD1 ILE 142 HA 0.06 0.11 0.39 -0.75 4.18 3.99 1wytD1 ILE 142 HB 0.05 0.10 0.07 -0.04 1.89 2.07 1wytD1 ILE 142 HG12 0.08 0.06 -0.21 -0.04 1.49 1.38 1wytD1 ILE 142 HG13 0.04 0.40 0.02 -0.04 1.21 1.63 1wytD1 ILE 142 HG23 0.10 -0.03 -0.19 -0.04 0.93 0.77 1wytD1 ILE 142 HD13 0.03 -0.05 -0.15 -0.04 0.88 0.67 1wytD1 ILE 143 H 0.05 0.38 -0.22 -0.55 8.25 7.92 1wytD1 ILE 143 HA -0.04 0.01 0.42 -0.75 4.18 3.81 1wytD1 ILE 143 HB 0.08 0.15 0.10 -0.04 1.89 2.18 1wytD1 ILE 143 HG12 0.03 -0.08 -0.02 -0.04 1.49 1.37 1wytD1 ILE 143 HG13 0.08 0.22 0.08 -0.04 1.21 1.54 1wytD1 ILE 143 HG23 0.03 -0.01 -0.13 -0.04 0.93 0.78 1wytD1 ILE 143 HD13 0.14 -0.04 -0.13 -0.04 0.88 0.82 1wytD1 ARG 144 H 0.11 0.44 -0.22 -0.55 8.46 8.25 1wytD1 ARG 144 HA 0.27 0.05 0.41 -0.75 4.34 4.31 1wytD1 ARG 144 HB2 0.20 0.07 0.11 -0.04 1.90 2.24 1wytD1 ARG 144 HB3 0.04 0.08 0.10 -0.04 1.80 1.98 1wytD1 ARG 144 HG2 0.04 -0.13 0.05 -0.04 1.67 1.59 1wytD1 ARG 144 HG3 -0.09 0.08 0.05 -0.04 1.67 1.67 1wytD1 ARG 144 HD2 -0.03 -0.01 -0.06 -0.04 3.22 3.08 1wytD1 ARG 144 HD3 -0.07 -0.05 -0.01 -0.04 3.22 3.04 1wytD1 ALA 145 H -0.06 0.41 -0.35 -0.55 8.40 7.86 1wytD1 ALA 145 HA -0.08 0.01 0.46 -0.75 4.34 3.98 1wytD1 ALA 145 HB3 -0.12 0.06 0.12 -0.04 1.41 1.43 1wytD1 TYR 146 H -0.31 0.40 -0.28 -0.55 8.29 7.55 1wytD1 TYR 146 HA -0.84 0.03 0.40 -0.75 4.56 3.40 1wytD1 TYR 146 HB2 -0.34 0.00 0.13 -0.04 3.06 2.81 1wytD1 TYR 146 HB3 -0.36 0.22 0.24 -0.04 2.98 3.05 1wytD1 TYR 146 HD2 -0.18 0.05 0.02 -0.04 7.15 7.00 1wytD1 TYR 146 HE2 0.06 0.03 -0.03 -0.04 6.85 6.87 1wytD1 HIS 147 H -0.10 0.53 -0.00 -0.55 8.41 8.30 1wytD1 HIS 147 HA -0.27 0.05 0.42 -0.75 4.63 4.07 1wytD1 HIS 147 HB2 0.04 0.10 0.10 -0.04 3.26 3.46 1wytD1 HIS 147 HB3 -0.01 -0.05 -0.15 -0.04 3.20 2.95 1wytD1 HIS 147 HD2 0.10 -0.05 -0.01 -0.04 6.97 6.96 1wytD1 HIS 147 HE1 0.14 0.25 0.18 -0.04 7.75 8.27 1wytD1 GLU 148 H 0.01 0.64 -0.25 -0.55 8.60 8.46 1wytD1 GLU 148 HA 0.01 -0.19 0.44 -0.75 4.29 3.81 1wytD1 GLU 148 HB2 0.01 0.08 0.15 -0.04 2.09 2.30 1wytD1 GLU 148 HB3 -0.02 0.14 0.20 -0.04 1.99 2.27 1wytD1 GLU 148 HG2 0.01 -0.13 0.04 -0.04 2.34 2.22 1wytD1 GLU 148 HG3 0.00 -0.00 0.02 -0.04 2.34 2.31 1wytD1 ASP 149 H -0.07 0.67 -0.16 -0.55 8.40 8.30 1wytD1 ASP 149 HA 0.04 -0.02 0.44 -0.75 4.63 4.33 1wytD1 ASP 149 HB2 0.11 0.21 0.18 -0.04 2.71 3.17 1wytD1 ASP 149 HB3 0.11 0.09 0.09 -0.04 2.70 2.95 1wytD1 ARG 150 H -0.09 0.29 -0.60 -0.55 8.46 7.51 1wytD1 ARG 150 HA -0.04 0.09 0.72 -0.75 4.34 4.37 1wytD1 ARG 150 HB2 -0.18 0.09 0.18 -0.04 1.90 1.95 1wytD1 ARG 150 HB3 -0.10 -0.08 0.15 -0.04 1.80 1.73 1wytD1 ARG 150 HG2 -0.14 -0.08 0.04 -0.04 1.67 1.45 1wytD1 ARG 150 HG3 -0.24 0.04 -0.06 -0.04 1.67 1.37 1wytD1 ARG 150 HD2 -1.07 -0.06 -0.04 -0.04 3.22 2.00 1wytD1 ARG 150 HD3 -1.17 0.05 -0.16 -0.04 3.22 1.90 1wytD1 GLY 151 H -0.01 0.47 -0.30 -0.55 8.43 8.04 1wytD1 GLY 151 HA2 -0.00 0.01 0.37 -0.51 4.01 3.88 1wytD1 GLY 151 HA3 -0.01 0.08 0.57 -0.51 4.01 4.14 1wytD1 GLU 152 H -0.01 0.62 -0.06 -0.55 8.60 8.61 1wytD1 GLU 152 HA -0.02 0.14 0.88 -0.75 4.29 4.54 1wytD1 GLU 152 HB2 -0.02 0.07 0.08 -0.04 2.09 2.18 1wytD1 GLU 152 HB3 -0.08 -0.02 0.19 -0.04 1.99 2.03 1wytD1 GLU 152 HG2 -0.02 -0.03 -0.02 -0.04 2.34 2.22 1wytD1 GLU 152 HG3 -0.02 0.09 -0.26 -0.04 2.34 2.11 1wytD1 GLY 153 H 0.01 0.15 -0.24 -0.55 8.43 7.79 1wytD1 GLY 153 HA2 0.05 0.13 0.27 -0.51 4.01 3.94 1wytD1 GLY 153 HA3 0.01 0.03 0.25 -0.51 4.01 3.80 1wytD1 ARG 154 H 0.00 0.05 -0.33 -0.55 8.46 7.63 1wytD1 ARG 154 HA 0.00 0.23 0.67 -0.75 4.34 4.49 1wytD1 ARG 154 HB2 0.00 -0.02 0.02 -0.04 1.90 1.86 1wytD1 ARG 154 HB3 0.00 0.01 -0.05 -0.04 1.80 1.72 1wytD1 ARG 154 HG2 -0.00 0.05 0.01 -0.04 1.67 1.69 1wytD1 ARG 154 HG3 -0.00 -0.03 -0.09 -0.04 1.67 1.51 1wytD1 ARG 154 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.16 1wytD1 ARG 154 HD3 -0.00 -0.02 -0.01 -0.04 3.22 3.15 1wytD1 THR 155 H -0.01 0.09 -0.21 -0.55 8.28 7.61 1wytD1 THR 155 HA 0.02 0.11 0.79 -0.75 4.39 4.55 1wytD1 THR 155 HB 0.00 0.12 0.01 -0.04 4.32 4.42 1wytD1 THR 155 HG23 -0.00 -0.04 -0.03 -0.04 1.22 1.10 1wytD1 ARG 156 H -0.04 0.46 -0.01 -0.55 8.46 8.32 1wytD1 ARG 156 HA -0.09 0.09 0.23 -0.75 4.34 3.82 1wytD1 ARG 156 HB2 -0.10 0.01 0.14 -0.04 1.90 1.91 1wytD1 ARG 156 HB3 -0.31 -0.10 -0.02 -0.04 1.80 1.32 1wytD1 ARG 156 HG2 -0.23 -0.03 0.07 -0.04 1.67 1.44 1wytD1 ARG 156 HG3 -0.85 -0.13 0.03 -0.04 1.67 0.67 1wytD1 ARG 156 HD2 -0.71 0.02 0.01 -0.04 3.22 2.51 1wytD1 ARG 156 HD3 -0.23 0.03 -0.36 -0.04 3.22 2.61 1wytD1 ARG 157 H 0.03 0.52 0.24 -0.55 8.46 8.70 1wytD1 ARG 157 HA 0.27 0.23 0.92 -0.75 4.34 5.01 1wytD1 ARG 157 HB2 0.06 0.09 -0.19 -0.04 1.90 1.82 1wytD1 ARG 157 HB3 0.06 0.03 0.04 -0.04 1.80 1.89 1wytD1 ARG 157 HG2 0.05 -0.06 0.03 -0.04 1.67 1.64 1wytD1 ARG 157 HG3 0.10 -0.18 0.22 -0.04 1.67 1.77 1wytD1 ARG 157 HD2 0.02 -0.01 0.03 -0.04 3.22 3.22 1wytD1 ARG 157 HD3 0.02 -0.03 0.09 -0.04 3.22 3.26 1wytD1 VAL 158 H -0.05 0.35 0.33 -0.55 8.24 8.32 1wytD1 VAL 158 HA 0.00 0.39 1.31 -0.75 4.13 5.08 1wytD1 VAL 158 HB -0.20 0.05 0.09 -0.04 2.12 2.02 1wytD1 VAL 158 HG13 -0.10 -0.02 -0.20 -0.04 0.97 0.61 1wytD1 VAL 158 HG23 -0.01 -0.01 -0.11 -0.04 0.95 0.79 1wytD1 VAL 159 H -0.07 0.71 0.34 -0.55 8.24 8.67 1wytD1 VAL 159 HA -0.19 0.19 1.06 -0.75 4.13 4.44 1wytD1 VAL 159 HB -0.09 -0.02 -0.03 -0.04 2.12 1.95 1wytD1 VAL 159 HG13 -0.12 -0.03 -0.30 -0.04 0.97 0.48 1wytD1 VAL 159 HG23 -0.53 -0.00 -0.21 -0.04 0.95 0.16 1wytD1 LEU 160 H -0.08 0.76 0.43 -0.55 8.37 8.93 1wytD1 LEU 160 HA -0.04 0.33 0.91 -0.75 4.35 4.80 1wytD1 LEU 160 HB2 -0.03 -0.09 0.16 -0.04 1.64 1.63 1wytD1 LEU 160 HB3 -0.03 -0.03 -0.02 -0.04 1.64 1.53 1wytD1 LEU 160 HG -0.09 0.04 -0.07 -0.04 1.64 1.47 1wytD1 LEU 160 HD13 -0.05 0.01 -0.18 -0.04 0.93 0.67 1wytD1 LEU 160 HD23 -0.07 0.02 -0.15 -0.04 0.89 0.65 1wytD1 VAL 161 H -0.01 0.58 0.35 -0.55 8.24 8.61 1wytD1 VAL 161 HA 0.01 0.24 0.97 -0.75 4.13 4.60 1wytD1 VAL 161 HB 0.02 -0.04 0.05 -0.04 2.12 2.11 1wytD1 VAL 161 HG13 -0.02 -0.00 -0.33 -0.04 0.97 0.58 1wytD1 VAL 161 HG23 0.01 0.02 -0.17 -0.04 0.95 0.77 1wytD1 PRO 162 HA -0.00 0.28 0.65 -0.51 4.44 4.86 1wytD1 PRO 162 HB2 -0.01 -0.13 0.11 -0.04 2.28 2.20 1wytD1 PRO 162 HB3 0.00 0.08 0.14 -0.04 2.02 2.20 1wytD1 PRO 162 HG2 0.03 -0.18 0.15 -0.04 2.03 1.99 1wytD1 PRO 162 HG3 0.03 0.01 0.17 -0.04 2.03 2.20 1wytD1 PRO 162 HD2 0.04 0.12 0.35 -0.04 3.68 4.15 1wytD1 PRO 162 HD3 0.03 0.29 0.28 -0.04 3.65 4.21 1wytD1 ASP 163 H -0.01 0.33 0.22 -0.55 8.40 8.39 1wytD1 ASP 163 HA -0.00 0.16 0.45 -0.75 4.63 4.48 1wytD1 ASP 163 HB2 -0.01 0.04 0.11 -0.04 2.71 2.81 1wytD1 ASP 163 HB3 -0.00 0.04 0.00 -0.04 2.70 2.70 1wytD1 SER 164 H -0.03 -0.06 -0.48 -0.55 8.46 7.35 1wytD1 SER 164 HA -0.11 0.20 0.84 -0.75 4.49 4.66 1wytD1 SER 164 HB2 -0.14 -0.00 0.05 -0.04 3.95 3.82 1wytD1 SER 164 HB3 -0.14 0.06 -0.06 -0.04 3.93 3.75 1wytD1 ALA 165 H 0.03 0.26 -0.27 -0.55 8.40 7.86 1wytD1 ALA 165 HA 0.13 -0.08 0.35 -0.75 4.34 3.98 1wytD1 ALA 165 HB3 0.08 0.03 0.07 -0.04 1.41 1.54 1wytD1 HIS 166 H 0.28 0.04 0.16 -0.55 8.41 8.35 1wytD1 HIS 166 HA 0.40 0.17 0.61 -0.75 4.63 5.05 1wytD1 HIS 166 HB2 0.05 0.09 0.11 -0.04 3.26 3.46 1wytD1 HIS 166 HB3 0.03 -0.08 0.14 -0.04 3.20 3.24 1wytD1 HIS 166 HD2 -0.73 0.10 -0.01 -0.04 6.97 6.28 1wytD1 HIS 166 HE1 -0.08 0.07 -0.04 -0.04 7.75 7.65 1wytD1 GLY 167 H -0.38 0.21 0.14 -0.55 8.43 7.86 1wytD1 GLY 167 HA2 0.02 0.11 0.26 -0.51 4.01 3.89 1wytD1 GLY 167 HA3 -0.10 0.09 0.30 -0.51 4.01 3.79 1wytD1 SER 168 H 0.82 0.01 -0.56 -0.55 8.46 8.19 1wytD1 SER 168 HA 0.11 0.08 0.34 -0.75 4.49 4.28 1wytD1 SER 168 HB2 0.17 0.02 0.01 -0.04 3.95 4.10 1wytD1 SER 168 HB3 0.07 -0.02 -0.03 -0.04 3.93 3.91 1wytD1 ASN 169 H 0.14 0.37 -0.12 -0.55 8.53 8.38 1wytD1 ASN 169 HA -0.03 -0.01 0.32 -0.75 4.76 4.29 1wytD1 ASN 169 HB2 0.06 0.15 0.06 -0.04 2.88 3.11 1wytD1 ASN 169 HB3 -0.01 0.02 -0.06 -0.04 2.79 2.70 1wytD1 ASN 169 HD21 0.09 -0.05 -0.03 -0.04 7.03 6.99 1wytD1 ASN 169 HD22 0.03 -0.02 -0.09 -0.04 7.74 7.62 1wytD1 PRO 170 HA 0.00 0.07 0.42 -0.51 4.44 4.42 1wytD1 PRO 170 HB2 0.02 0.06 -0.07 -0.04 2.28 2.24 1wytD1 PRO 170 HB3 0.02 0.02 -0.03 -0.04 2.02 1.99 1wytD1 PRO 170 HG2 0.03 0.21 0.05 -0.04 2.03 2.28 1wytD1 PRO 170 HG3 0.03 0.02 -0.07 -0.04 2.03 1.97 1wytD1 PRO 170 HD2 0.07 0.12 -0.22 -0.04 3.68 3.61 1wytD1 PRO 170 HD3 0.04 0.06 -0.06 -0.04 3.65 3.65 1wytD1 ALA 171 H 0.03 0.44 -0.25 -0.55 8.40 8.07 1wytD1 ALA 171 HA 0.02 0.04 0.37 -0.75 4.34 4.02 1wytD1 ALA 171 HB3 0.03 0.01 0.06 -0.04 1.41 1.46 1wytD1 THR 172 H 0.01 0.56 -0.19 -0.55 8.28 8.10 1wytD1 THR 172 HA 0.01 0.03 0.41 -0.75 4.39 4.08 1wytD1 THR 172 HB -0.05 0.11 0.07 -0.04 4.32 4.40 1wytD1 THR 172 HG23 -0.04 -0.02 -0.33 -0.04 1.22 0.78 1wytD1 ALA 173 H -0.01 0.40 -0.13 -0.55 8.40 8.11 1wytD1 ALA 173 HA 0.11 0.03 0.29 -0.75 4.34 4.02 1wytD1 ALA 173 HB3 0.02 0.01 -0.02 -0.04 1.41 1.38 1wytD1 SER 174 H 0.04 0.56 -0.14 -0.55 8.46 8.37 1wytD1 SER 174 HA 0.05 0.42 0.41 -0.75 4.49 4.61 1wytD1 SER 174 HB2 0.02 0.03 0.11 -0.04 3.95 4.07 1wytD1 SER 174 HB3 0.02 -0.05 -0.01 -0.04 3.93 3.85 1wytD1 MET 175 H 0.02 0.44 -0.24 -0.55 8.47 8.13 1wytD1 MET 175 HA 0.00 -0.01 0.41 -0.75 4.52 4.16 1wytD1 MET 175 HB2 0.01 0.08 0.17 -0.04 2.15 2.38 1wytD1 MET 175 HB3 0.01 0.11 0.12 -0.04 2.03 2.23 1wytD1 MET 175 HG2 0.00 0.01 0.06 -0.04 2.63 2.66 1wytD1 MET 175 HG3 0.01 -0.06 0.03 -0.04 2.56 2.50 1wytD1 MET 175 HE3 0.02 -0.02 -0.03 -0.04 2.10 2.03 1wytD1 ALA 176 H 0.01 0.46 -0.28 -0.55 8.40 8.04 1wytD1 ALA 176 HA -0.05 0.00 0.43 -0.75 4.34 3.97 1wytD1 ALA 176 HB3 0.02 -0.01 0.07 -0.04 1.41 1.46 1wytD1 GLY 177 H -0.05 0.42 -0.99 -0.55 8.43 7.27 1wytD1 GLY 177 HA2 -0.07 -0.02 0.30 -0.51 4.01 3.71 1wytD1 GLY 177 HA3 -0.16 0.02 0.51 -0.51 4.01 3.87 1wytD1 TYR 178 H 0.01 0.45 -0.21 -0.55 8.29 7.99 1wytD1 TYR 178 HA -0.01 0.24 0.74 -0.75 4.56 4.79 1wytD1 TYR 178 HB2 -0.02 -0.05 -0.24 -0.04 3.06 2.72 1wytD1 TYR 178 HB3 -0.01 -0.05 -0.24 -0.04 2.98 2.63 1wytD1 TYR 178 HD2 -0.01 0.02 -0.15 -0.04 7.15 6.97 1wytD1 TYR 178 HE2 0.02 0.20 -0.05 -0.04 6.85 6.97 1wytD1 GLN 179 H 0.17 0.82 0.37 -0.55 8.47 9.28 1wytD1 GLN 179 HA 0.05 0.05 0.66 -0.75 4.36 4.36 1wytD1 GLN 179 HB2 0.05 0.04 0.10 -0.04 2.15 2.30 1wytD1 GLN 179 HB3 0.05 0.04 0.15 -0.04 2.02 2.22 1wytD1 GLN 179 HG2 0.02 0.02 -0.24 -0.04 2.40 2.16 1wytD1 GLN 179 HG3 0.03 -0.02 -0.00 -0.04 2.39 2.35 1wytD1 GLN 179 HE21 0.03 -0.01 -0.08 -0.04 6.97 6.86 1wytD1 GLN 179 HE22 0.02 0.01 -0.17 -0.04 7.69 7.51 1wytD1 VAL 180 H 0.03 0.17 0.14 -0.55 8.24 8.03 1wytD1 VAL 180 HA -0.00 0.28 1.03 -0.75 4.13 4.68 1wytD1 VAL 180 HB 0.02 0.00 -0.02 -0.04 2.12 2.07 1wytD1 VAL 180 HG13 0.02 -0.01 0.09 -0.04 0.97 1.03 1wytD1 VAL 180 HG23 0.00 -0.01 -0.19 -0.04 0.95 0.71 1wytD1 ARG 181 H -0.02 0.53 0.26 -0.55 8.46 8.67 1wytD1 ARG 181 HA 0.00 0.11 0.88 -0.75 4.34 4.57 1wytD1 ARG 181 HB2 -0.01 0.01 -0.08 -0.04 1.90 1.78 1wytD1 ARG 181 HB3 -0.03 -0.02 0.02 -0.04 1.80 1.73 1wytD1 ARG 181 HG2 -0.00 0.01 -0.08 -0.04 1.67 1.56 1wytD1 ARG 181 HG3 0.00 0.16 -0.12 -0.04 1.67 1.67 1wytD1 ARG 181 HD2 0.01 -0.01 0.05 -0.04 3.22 3.22 1wytD1 ARG 181 HD3 0.02 0.01 -0.03 -0.04 3.22 3.17 1wytD1 GLU 182 H 0.00 0.12 0.13 -0.55 8.60 8.32 1wytD1 GLU 182 HA 0.00 0.30 0.74 -0.75 4.29 4.57 1wytD1 GLU 182 HB2 0.01 -0.02 0.03 -0.04 2.09 2.06 1wytD1 GLU 182 HB3 0.00 -0.06 -0.11 -0.04 1.99 1.79 1wytD1 GLU 182 HG2 0.01 0.05 -0.14 -0.04 2.34 2.22 1wytD1 GLU 182 HG3 0.01 0.01 -0.04 -0.04 2.34 2.28 1wytD1 ILE 183 H -0.00 0.40 0.26 -0.55 8.25 8.36 1wytD1 ILE 183 HA 0.00 0.23 0.83 -0.75 4.18 4.49 1wytD1 ILE 183 HB -0.00 -0.01 -0.04 -0.04 1.89 1.79 1wytD1 ILE 183 HG12 -0.00 0.19 -0.17 -0.04 1.49 1.47 1wytD1 ILE 183 HG13 -0.00 -0.18 0.01 -0.04 1.21 0.99 1wytD1 ILE 183 HG23 -0.01 0.03 -0.23 -0.04 0.93 0.69 1wytD1 ILE 183 HD13 -0.00 -0.00 -0.17 -0.04 0.88 0.67 1wytD1 PRO 184 HA -0.00 0.02 0.56 -0.51 4.44 4.50 1wytD1 PRO 184 HB2 0.01 0.13 0.02 -0.04 2.28 2.40 1wytD1 PRO 184 HB3 0.01 0.06 0.09 -0.04 2.02 2.14 1wytD1 PRO 184 HG2 0.01 -0.08 0.02 -0.04 2.03 1.93 1wytD1 PRO 184 HG3 0.01 0.08 0.04 -0.04 2.03 2.12 1wytD1 PRO 184 HD2 0.01 0.10 0.19 -0.04 3.68 3.93 1wytD1 PRO 184 HD3 0.01 0.22 0.10 -0.04 3.65 3.94 1wytD1 SER 185 H -0.01 0.18 0.18 -0.55 8.46 8.27 1wytD1 SER 185 HA -0.01 0.00 0.85 -0.75 4.49 4.58 1wytD1 SER 185 HB2 -0.07 0.08 -0.31 -0.04 3.95 3.61 1wytD1 SER 185 HB3 -0.06 -0.13 -0.14 -0.04 3.93 3.56 1wytD1 GLY 186 H 0.01 0.58 0.07 -0.55 8.43 8.54 1wytD1 GLY 186 HA2 0.03 0.13 0.43 -0.51 4.01 4.09 1wytD1 GLY 186 HA3 0.03 -0.03 0.35 -0.51 4.01 3.85 1wytD1 PRO 187 HA 0.15 0.18 0.47 -0.51 4.44 4.73 1wytD1 PRO 187 HB2 0.05 0.09 0.06 -0.04 2.28 2.43 1wytD1 PRO 187 HB3 0.05 0.05 0.12 -0.04 2.02 2.20 1wytD1 PRO 187 HG2 0.05 0.02 0.02 -0.04 2.03 2.08 1wytD1 PRO 187 HG3 0.03 0.07 0.07 -0.04 2.03 2.16 1wytD1 PRO 187 HD2 0.04 0.02 0.24 -0.04 3.68 3.94 1wytD1 PRO 187 HD3 0.04 0.17 0.18 -0.04 3.65 4.00 1wytD1 GLU 188 H 0.08 -0.06 -0.43 -0.55 8.60 7.65 1wytD1 GLU 188 HA 0.12 0.23 0.55 -0.75 4.29 4.44 1wytD1 GLU 188 HB2 0.06 0.02 -0.01 -0.04 2.09 2.12 1wytD1 GLU 188 HB3 0.06 0.07 0.03 -0.04 1.99 2.12 1wytD1 GLU 188 HG2 0.05 -0.10 0.02 -0.04 2.34 2.27 1wytD1 GLU 188 HG3 0.04 -0.19 -0.04 -0.04 2.34 2.10 1wytD1 GLY 189 H 0.06 0.28 -0.36 -0.55 8.43 7.87 1wytD1 GLY 189 HA2 -0.43 0.08 0.19 -0.51 4.01 3.34 1wytD1 GLY 189 HA3 -0.18 0.22 0.71 -0.51 4.01 4.25 1wytD1 GLU 190 H 0.00 -0.03 -0.19 -0.55 8.60 7.84 1wytD1 GLU 190 HA -0.03 0.20 0.76 -0.75 4.29 4.47 1wytD1 GLU 190 HB2 0.02 -0.00 -0.00 -0.04 2.09 2.06 1wytD1 GLU 190 HB3 0.01 -0.10 0.12 -0.04 1.99 1.98 1wytD1 GLU 190 HG2 0.02 0.06 -0.15 -0.04 2.34 2.23 1wytD1 GLU 190 HG3 0.03 0.06 -0.29 -0.04 2.34 2.09 1wytD1 VAL 191 H -0.01 0.09 0.11 -0.55 8.24 7.89 1wytD1 VAL 191 HA -0.01 0.12 0.38 -0.75 4.13 3.86 1wytD1 VAL 191 HB -0.00 -0.06 -0.00 -0.04 2.12 2.01 1wytD1 VAL 191 HG13 -0.00 0.03 -0.23 -0.04 0.97 0.73 1wytD1 VAL 191 HG23 -0.00 0.01 0.04 -0.04 0.95 0.96 1wytD1 ASP 192 H 0.00 0.46 0.22 -0.55 8.40 8.53 1wytD1 ASP 192 HA 0.01 0.05 0.66 -0.75 4.63 4.60 1wytD1 ASP 192 HB2 0.01 0.08 -0.20 -0.04 2.71 2.55 1wytD1 ASP 192 HB3 0.01 0.08 0.17 -0.04 2.70 2.92 1wytD1 LEU 193 H 0.01 0.25 0.10 -0.55 8.37 8.19 1wytD1 LEU 193 HA 0.01 0.10 0.28 -0.75 4.35 3.97 1wytD1 LEU 193 HB2 0.01 -0.02 0.11 -0.04 1.64 1.70 1wytD1 LEU 193 HB3 0.01 0.08 -0.05 -0.04 1.64 1.63 1wytD1 LEU 193 HG 0.01 0.01 -0.04 -0.04 1.64 1.58 1wytD1 LEU 193 HD13 0.02 0.00 0.01 -0.04 0.93 0.92 1wytD1 LEU 193 HD23 0.00 0.02 -0.08 -0.04 0.89 0.78 1wytD1 GLU 194 H 0.01 0.06 -0.15 -0.55 8.60 7.97 1wytD1 GLU 194 HA 0.01 0.14 0.46 -0.75 4.29 4.15 1wytD1 GLU 194 HB2 0.01 -0.06 0.06 -0.04 2.09 2.06 1wytD1 GLU 194 HB3 0.01 0.09 -0.02 -0.04 1.99 2.03 1wytD1 GLU 194 HG2 0.01 -0.08 0.03 -0.04 2.34 2.27 1wytD1 GLU 194 HG3 0.01 0.06 0.01 -0.04 2.34 2.38 1wytD1 ALA 195 H 0.01 0.01 -0.18 -0.55 8.40 7.69 1wytD1 ALA 195 HA 0.01 0.08 0.33 -0.75 4.34 4.00 1wytD1 ALA 195 HB3 0.01 0.03 0.07 -0.04 1.41 1.48 1wytD1 LEU 196 H 0.01 0.49 -0.26 -0.55 8.37 8.06 1wytD1 LEU 196 HA 0.00 0.03 0.31 -0.75 4.35 3.94 1wytD1 LEU 196 HB2 -0.00 -0.05 -0.02 -0.04 1.64 1.53 1wytD1 LEU 196 HB3 0.00 0.07 0.08 -0.04 1.64 1.75 1wytD1 LEU 196 HG -0.00 0.06 -0.31 -0.04 1.64 1.35 1wytD1 LEU 196 HD13 -0.01 -0.00 -0.08 -0.04 0.93 0.79 1wytD1 LEU 196 HD23 -0.01 -0.02 -0.10 -0.04 0.89 0.72 1wytD1 LYS 197 H 0.01 0.47 -0.18 -0.55 8.42 8.16 1wytD1 LYS 197 HA 0.01 -0.01 0.36 -0.75 4.32 3.93 1wytD1 LYS 197 HB2 0.01 0.13 0.21 -0.04 1.87 2.18 1wytD1 LYS 197 HB3 0.01 -0.02 0.00 -0.04 1.79 1.74 1wytD1 LYS 197 HG2 0.01 -0.03 0.04 -0.04 1.46 1.44 1wytD1 LYS 197 HG3 0.01 0.17 0.08 -0.04 1.46 1.68 1wytD1 LYS 197 HD2 0.01 -0.07 -0.03 -0.04 1.69 1.55 1wytD1 LYS 197 HD3 0.01 0.02 -0.01 -0.04 1.68 1.66 1wytD1 LYS 197 HE2 0.01 -0.03 -0.04 -0.04 2.99 2.89 1wytD1 LYS 197 HE3 0.01 0.03 -0.03 -0.04 2.99 2.96 1wytD1 ARG 198 H 0.02 0.35 -0.26 -0.55 8.46 8.01 1wytD1 ARG 198 HA 0.03 0.14 0.63 -0.75 4.34 4.38 1wytD1 ARG 198 HB2 0.02 -0.02 0.09 -0.04 1.90 1.96 1wytD1 ARG 198 HB3 0.02 -0.07 0.08 -0.04 1.80 1.78 1wytD1 ARG 198 HG2 0.02 0.15 0.10 -0.04 1.67 1.90 1wytD1 ARG 198 HG3 0.02 0.12 0.06 -0.04 1.67 1.83 1wytD1 ARG 198 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.17 1wytD1 ARG 198 HD3 0.01 -0.03 -0.01 -0.04 3.22 3.14 1wytD1 GLU 199 H 0.03 0.43 -0.35 -0.55 8.60 8.16 1wytD1 GLU 199 HA 0.08 0.10 0.71 -0.75 4.29 4.41 1wytD1 GLU 199 HB2 0.00 0.07 0.08 -0.04 2.09 2.21 1wytD1 GLU 199 HB3 -0.02 -0.08 -0.02 -0.04 1.99 1.83 1wytD1 GLU 199 HG2 0.02 0.23 -0.06 -0.04 2.34 2.48 1wytD1 GLU 199 HG3 0.00 -0.09 -0.11 -0.04 2.34 2.11 1wytD1 LEU 200 H 0.04 0.26 -0.09 -0.55 8.37 8.03 1wytD1 LEU 200 HA -0.00 0.04 0.54 -0.75 4.35 4.18 1wytD1 LEU 200 HB2 0.03 0.08 0.05 -0.04 1.64 1.75 1wytD1 LEU 200 HB3 0.02 0.01 -0.02 -0.04 1.64 1.61 1wytD1 LEU 200 HG 0.00 0.15 -0.08 -0.04 1.64 1.68 1wytD1 LEU 200 HD13 0.00 -0.00 -0.25 -0.04 0.93 0.64 1wytD1 LEU 200 HD23 -0.02 -0.01 -0.14 -0.04 0.89 0.69 1wytD1 GLY 201 H 0.06 0.29 0.25 -0.55 8.43 8.48 1wytD1 GLY 201 HA2 0.08 0.07 0.35 -0.51 4.01 3.99 1wytD1 GLY 201 HA3 0.19 0.11 0.50 -0.51 4.01 4.29 1wytD1 PRO 202 HA 0.02 0.24 0.42 -0.51 4.44 4.61 1wytD1 PRO 202 HB2 0.01 0.01 0.08 -0.04 2.28 2.34 1wytD1 PRO 202 HB3 0.01 0.03 0.14 -0.04 2.02 2.16 1wytD1 PRO 202 HG2 -0.00 0.03 -0.00 -0.04 2.03 2.01 1wytD1 PRO 202 HG3 -0.01 0.01 0.07 -0.04 2.03 2.06 1wytD1 PRO 202 HD2 0.02 0.10 0.23 -0.04 3.68 3.99 1wytD1 PRO 202 HD3 0.02 0.14 0.19 -0.04 3.65 3.96 1wytD1 HIS 203 H 0.48 -0.01 -0.79 -0.55 8.41 7.54 1wytD1 HIS 203 HA -0.04 0.41 0.76 -0.75 4.63 5.00 1wytD1 HIS 203 HB2 -0.01 -0.02 0.13 -0.04 3.26 3.32 1wytD1 HIS 203 HB3 -0.01 -0.05 0.01 -0.04 3.20 3.11 1wytD1 HIS 203 HD2 -0.00 -0.06 -0.05 -0.04 6.97 6.81 1wytD1 HIS 203 HE1 -0.01 0.16 -0.53 -0.04 7.75 7.33 1wytD1 VAL 204 H -0.08 0.50 0.03 -0.55 8.24 8.15 1wytD1 VAL 204 HA -0.22 0.06 0.90 -0.75 4.13 4.10 1wytD1 VAL 204 HB -0.11 0.03 0.14 -0.04 2.12 2.13 1wytD1 VAL 204 HG13 -0.11 -0.03 -0.16 -0.04 0.97 0.63 1wytD1 VAL 204 HG23 -0.45 -0.03 -0.01 -0.04 0.95 0.42 1wytD1 ALA 205 H -0.18 0.77 0.37 -0.55 8.40 8.81 1wytD1 ALA 205 HA -0.18 0.18 0.72 -0.75 4.34 4.30 1wytD1 ALA 205 HB3 -0.21 0.00 -0.10 -0.04 1.41 1.06 1wytD1 ALA 206 H -0.14 0.31 0.30 -0.55 8.40 8.32 1wytD1 ALA 206 HA 0.02 0.16 0.50 -0.75 4.34 4.27 1wytD1 ALA 206 HB3 -0.02 0.01 -0.08 -0.04 1.41 1.29 1wytD1 LEU 207 H 0.03 0.62 0.32 -0.55 8.37 8.80 1wytD1 LEU 207 HA -0.01 0.23 0.96 -0.75 4.35 4.78 1wytD1 LEU 207 HB2 -0.01 0.03 -0.07 -0.04 1.64 1.54 1wytD1 LEU 207 HB3 0.00 -0.00 0.10 -0.04 1.64 1.71 1wytD1 LEU 207 HG 0.04 -0.04 -0.34 -0.04 1.64 1.25 1wytD1 LEU 207 HD13 0.00 0.07 -0.11 -0.04 0.93 0.84 1wytD1 LEU 207 HD23 -0.02 -0.02 -0.12 -0.04 0.89 0.69 1wytD1 MET 208 H 0.02 0.76 0.32 -0.55 8.47 9.02 1wytD1 MET 208 HA 0.28 0.19 0.97 -0.75 4.52 5.21 1wytD1 MET 208 HB2 -0.01 0.01 0.12 -0.04 2.15 2.22 1wytD1 MET 208 HB3 0.01 -0.09 -0.03 -0.04 2.03 1.88 1wytD1 MET 208 HG2 -0.42 -0.00 -0.14 -0.04 2.63 2.03 1wytD1 MET 208 HG3 -0.12 0.03 -0.22 -0.04 2.56 2.20 1wytD1 MET 208 HE3 -0.66 -0.02 -0.07 -0.04 2.10 1.31 1wytD1 LEU 209 H 0.33 0.78 0.40 -0.55 8.37 9.33 1wytD1 LEU 209 HA 0.09 0.06 0.87 -0.75 4.35 4.62 1wytD1 LEU 209 HB2 0.42 0.06 -0.07 -0.04 1.64 2.01 1wytD1 LEU 209 HB3 0.16 0.05 -0.00 -0.04 1.64 1.81 1wytD1 LEU 209 HG 0.10 0.03 -0.54 -0.04 1.64 1.19 1wytD1 LEU 209 HD13 0.05 -0.01 -0.12 -0.04 0.93 0.81 1wytD1 LEU 209 HD23 0.04 0.02 0.08 -0.04 0.89 0.99 1wytD1 THR 210 H 0.01 0.13 0.25 -0.55 8.28 8.12 1wytD1 THR 210 HA -0.43 0.32 0.91 -0.75 4.39 4.44 1wytD1 THR 210 HB -0.11 0.14 0.06 -0.04 4.32 4.37 1wytD1 THR 210 HG23 -0.05 0.00 -0.00 -0.04 1.22 1.13 1wytD1 ASN 211 H -0.26 0.22 -0.03 -0.55 8.53 7.91 1wytD1 ASN 211 HA -0.07 -0.14 0.23 -0.75 4.76 4.03 1wytD1 ASN 211 HB2 0.11 0.04 -0.38 -0.04 2.88 2.61 1wytD1 ASN 211 HB3 0.13 0.05 -0.02 -0.04 2.79 2.91 1wytD1 ASN 211 HD21 -1.07 0.03 -0.01 -0.04 7.03 5.94 1wytD1 ASN 211 HD22 -0.04 0.07 -0.07 -0.04 7.74 7.65 1wytD1 PRO 212 HA -0.01 0.02 0.16 -0.51 4.44 4.10 1wytD1 PRO 212 HB2 0.23 0.02 -0.20 -0.04 2.28 2.28 1wytD1 PRO 212 HB3 0.17 0.01 -0.67 -0.04 2.02 1.49 1wytD1 PRO 212 HG2 0.19 -0.01 0.03 -0.04 2.03 2.19 1wytD1 PRO 212 HG3 0.29 0.03 -0.06 -0.04 2.03 2.26 1wytD1 PRO 212 HD2 -0.06 0.13 0.13 -0.04 3.68 3.84 1wytD1 PRO 212 HD3 0.14 0.19 0.34 -0.04 3.65 4.28 1wytD1 ASN 213 H 0.02 0.67 0.12 -0.55 8.53 8.79 1wytD1 ASN 213 HA 0.01 0.18 0.41 -0.75 4.76 4.60 1wytD1 ASN 213 HB2 -0.01 -0.13 0.20 -0.04 2.88 2.90 1wytD1 ASN 213 HB3 -0.01 0.08 0.16 -0.04 2.79 2.98 1wytD1 ASN 213 HD21 -0.03 0.08 -0.11 -0.04 7.03 6.93 1wytD1 ASN 213 HD22 -0.03 -0.11 0.03 -0.04 7.74 7.60 1wytD1 THR 214 H 0.02 0.15 0.08 -0.55 8.28 7.99 1wytD1 THR 214 HA 0.10 0.10 0.31 -0.75 4.39 4.15 1wytD1 THR 214 HB 0.02 -0.06 0.01 -0.04 4.32 4.25 1wytD1 THR 214 HG23 -0.18 0.07 -0.09 -0.04 1.22 0.98 1wytD1 LEU 215 H -0.01 -0.03 -0.49 -0.55 8.37 7.29 1wytD1 LEU 215 HA -0.02 0.24 0.68 -0.75 4.35 4.50 1wytD1 LEU 215 HB2 -0.05 -0.08 0.01 -0.04 1.64 1.48 1wytD1 LEU 215 HB3 0.00 0.13 0.15 -0.04 1.64 1.88 1wytD1 LEU 215 HG -0.16 -0.14 -0.09 -0.04 1.64 1.21 1wytD1 LEU 215 HD13 -0.52 0.05 0.03 -0.04 0.93 0.45 1wytD1 LEU 215 HD23 -0.06 0.04 -0.04 -0.04 0.89 0.79 1wytD1 GLY 216 H 0.06 0.48 -0.39 -0.55 8.43 8.03 1wytD1 GLY 216 HA2 0.11 -0.03 0.16 -0.51 4.01 3.74 1wytD1 GLY 216 HA3 0.03 0.37 0.42 -0.51 4.01 4.32 1wytD1 LEU 217 H 0.06 -0.07 -0.28 -0.55 8.37 7.53 1wytD1 LEU 217 HA 0.11 0.33 0.81 -0.75 4.35 4.84 1wytD1 LEU 217 HB2 0.03 -0.14 -0.07 -0.04 1.64 1.42 1wytD1 LEU 217 HB3 0.07 0.08 -0.11 -0.04 1.64 1.64 1wytD1 LEU 217 HG 0.06 0.06 -0.33 -0.04 1.64 1.39 1wytD1 LEU 217 HD13 0.04 0.04 -0.05 -0.04 0.93 0.93 1wytD1 LEU 217 HD23 0.08 0.04 -0.22 -0.04 0.89 0.74 1wytD1 PHE 218 H 0.24 0.33 0.14 -0.55 8.34 8.50 1wytD1 PHE 218 HA 0.07 -0.05 0.50 -0.75 4.62 4.38 1wytD1 PHE 218 HB2 0.04 0.10 0.06 -0.04 3.15 3.31 1wytD1 PHE 218 HB3 0.03 0.03 0.05 -0.04 3.06 3.14 1wytD1 PHE 218 HD2 0.05 -0.05 -0.41 -0.04 7.28 6.83 1wytD1 PHE 218 HE2 0.07 0.04 -0.17 -0.04 7.38 7.28 1wytD1 PHE 218 HZ 0.08 0.02 -0.11 -0.04 7.32 7.28 1wytD1 GLU 219 H -0.62 0.16 0.12 -0.55 8.60 7.72 1wytD1 GLU 219 HA -0.01 0.06 0.60 -0.75 4.29 4.18 1wytD1 GLU 219 HB2 -0.24 0.07 0.21 -0.04 2.09 2.09 1wytD1 GLU 219 HB3 -0.06 -0.07 0.06 -0.04 1.99 1.88 1wytD1 GLU 219 HG2 -0.09 0.05 0.11 -0.04 2.34 2.36 1wytD1 GLU 219 HG3 -0.03 0.09 0.06 -0.04 2.34 2.42 1wytD1 ARG 220 H 0.16 0.35 0.14 -0.55 8.46 8.55 1wytD1 ARG 220 HA 0.39 0.12 0.29 -0.75 4.34 4.39 1wytD1 ARG 220 HB2 0.11 -0.05 0.09 -0.04 1.90 2.01 1wytD1 ARG 220 HB3 0.11 0.03 0.05 -0.04 1.80 1.95 1wytD1 ARG 220 HG2 0.15 0.03 0.02 -0.04 1.67 1.83 1wytD1 ARG 220 HG3 0.20 0.14 0.06 -0.04 1.67 2.03 1wytD1 ARG 220 HD2 0.06 0.00 0.03 -0.04 3.22 3.27 1wytD1 ARG 220 HD3 0.07 0.06 0.04 -0.04 3.22 3.35 1wytD1 ARG 221 H 0.07 0.05 -0.34 -0.55 8.46 7.68 1wytD1 ARG 221 HA 0.06 0.25 0.85 -0.75 4.34 4.76 1wytD1 ARG 221 HB2 0.03 -0.00 0.04 -0.04 1.90 1.92 1wytD1 ARG 221 HB3 0.03 -0.03 0.18 -0.04 1.80 1.94 1wytD1 ARG 221 HG2 0.05 -0.04 -0.07 -0.04 1.67 1.56 1wytD1 ARG 221 HG3 0.03 0.02 0.01 -0.04 1.67 1.68 1wytD1 ARG 221 HD2 0.05 0.11 -0.20 -0.04 3.22 3.14 1wytD1 ARG 221 HD3 0.04 0.04 -0.05 -0.04 3.22 3.21 1wytD1 ILE 222 H 0.08 0.54 -0.32 -0.55 8.25 8.00 1wytD1 ILE 222 HA -0.02 -0.03 0.30 -0.75 4.18 3.69 1wytD1 ILE 222 HB -0.07 0.07 0.14 -0.04 1.89 2.00 1wytD1 ILE 222 HG12 0.15 -0.01 -0.05 -0.04 1.49 1.54 1wytD1 ILE 222 HG13 -0.04 0.21 -0.09 -0.04 1.21 1.25 1wytD1 ILE 222 HG23 0.18 0.03 -0.05 -0.04 0.93 1.04 1wytD1 ILE 222 HD13 -0.13 -0.04 -0.03 -0.04 0.88 0.64 1wytD1 LEU 223 H 0.06 0.12 -0.29 -0.55 8.37 7.72 1wytD1 LEU 223 HA 0.01 0.27 0.51 -0.75 4.35 4.39 1wytD1 LEU 223 HB2 0.04 -0.05 0.06 -0.04 1.64 1.65 1wytD1 LEU 223 HB3 0.03 0.04 0.02 -0.04 1.64 1.68 1wytD1 LEU 223 HG 0.09 -0.07 0.02 -0.04 1.64 1.64 1wytD1 LEU 223 HD13 0.05 0.01 0.01 -0.04 0.93 0.96 1wytD1 LEU 223 HD23 0.05 0.05 0.02 -0.04 0.89 0.97 1wytD1 GLU 224 H 0.02 0.19 -0.17 -0.55 8.60 8.09 1wytD1 GLU 224 HA 0.00 0.09 0.47 -0.75 4.29 4.10 1wytD1 GLU 224 HB2 0.02 -0.01 0.11 -0.04 2.09 2.16 1wytD1 GLU 224 HB3 0.01 0.10 0.15 -0.04 1.99 2.21 1wytD1 GLU 224 HG2 0.01 -0.03 -0.01 -0.04 2.34 2.27 1wytD1 GLU 224 HG3 0.00 0.00 -0.18 -0.04 2.34 2.13 1wytD1 ILE 225 H -0.01 0.41 -0.12 -0.55 8.25 7.97 1wytD1 ILE 225 HA -0.02 0.02 0.32 -0.75 4.18 3.74 1wytD1 ILE 225 HB -0.06 0.13 0.05 -0.04 1.89 1.98 1wytD1 ILE 225 HG12 -0.01 -0.02 -0.08 -0.04 1.49 1.34 1wytD1 ILE 225 HG13 -0.01 0.05 -0.04 -0.04 1.21 1.17 1wytD1 ILE 225 HG23 -0.06 0.00 -0.17 -0.04 0.93 0.66 1wytD1 ILE 225 HD13 -0.01 -0.04 -0.16 -0.04 0.88 0.63 1wytD1 SER 226 H -0.06 0.36 -0.40 -0.55 8.46 7.81 1wytD1 SER 226 HA -0.11 0.05 0.44 -0.75 4.49 4.11 1wytD1 SER 226 HB2 -0.13 0.21 0.22 -0.04 3.95 4.20 1wytD1 SER 226 HB3 -0.05 0.07 0.20 -0.04 3.93 4.11 1wytD1 ARG 227 H -0.02 0.49 -0.08 -0.55 8.46 8.30 1wytD1 ARG 227 HA -0.01 0.02 0.38 -0.75 4.34 3.98 1wytD1 ARG 227 HB2 -0.00 0.14 0.23 -0.04 1.90 2.22 1wytD1 ARG 227 HB3 -0.00 0.03 0.12 -0.04 1.80 1.91 1wytD1 ARG 227 HG2 0.00 -0.02 0.02 -0.04 1.67 1.63 1wytD1 ARG 227 HG3 0.00 -0.00 0.05 -0.04 1.67 1.68 1wytD1 ARG 227 HD2 0.00 -0.02 -0.01 -0.04 3.22 3.16 1wytD1 ARG 227 HD3 0.01 -0.03 0.00 -0.04 3.22 3.16 1wytD1 LEU 228 H -0.01 0.56 -0.19 -0.55 8.37 8.18 1wytD1 LEU 228 HA -0.00 0.01 0.40 -0.75 4.35 4.00 1wytD1 LEU 228 HB2 -0.01 0.07 0.06 -0.04 1.64 1.72 1wytD1 LEU 228 HB3 -0.00 -0.00 -0.04 -0.04 1.64 1.55 1wytD1 LEU 228 HG -0.00 0.14 0.05 -0.04 1.64 1.79 1wytD1 LEU 228 HD13 -0.00 -0.04 -0.10 -0.04 0.93 0.75 1wytD1 LEU 228 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.82 1wytD1 CYS 229 H -0.03 0.46 -0.24 -0.55 8.50 8.14 1wytD1 CYS 229 HA -0.01 -0.02 0.36 -0.75 4.58 4.16 1wytD1 CYS 229 HB2 -0.05 0.10 0.17 -0.04 2.97 3.15 1wytD1 CYS 229 HB3 -0.02 0.24 -0.03 -0.04 2.97 3.13 1wytD1 LYS 230 H -0.01 0.50 -0.25 -0.55 8.42 8.10 1wytD1 LYS 230 HA 0.00 0.07 0.52 -0.75 4.32 4.17 1wytD1 LYS 230 HB2 -0.01 0.10 0.17 -0.04 1.87 2.09 1wytD1 LYS 230 HB3 -0.01 -0.07 -0.00 -0.04 1.79 1.67 1wytD1 LYS 230 HG2 -0.02 -0.04 0.01 -0.04 1.46 1.37 1wytD1 LYS 230 HG3 -0.02 0.13 0.02 -0.04 1.46 1.55 1wytD1 LYS 230 HD2 -0.01 -0.02 -0.08 -0.04 1.69 1.53 1wytD1 LYS 230 HD3 -0.01 -0.05 -0.02 -0.04 1.68 1.55 1wytD1 LYS 230 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.89 1wytD1 LYS 230 HE3 -0.02 0.08 -0.00 -0.04 2.99 3.00 1wytD1 GLU 231 H 0.00 0.49 -0.00 -0.55 8.60 8.54 1wytD1 GLU 231 HA 0.01 0.02 0.40 -0.75 4.29 3.97 1wytD1 GLU 231 HB2 0.01 -0.06 0.11 -0.04 2.09 2.11 1wytD1 GLU 231 HB3 0.01 -0.01 0.13 -0.04 1.99 2.07 1wytD1 GLU 231 HG2 0.01 0.13 0.14 -0.04 2.34 2.58 1wytD1 GLU 231 HG3 0.01 0.05 -0.22 -0.04 2.34 2.14 1wytD1 ALA 232 H 0.01 0.24 -0.63 -0.55 8.40 7.48 1wytD1 ALA 232 HA 0.02 0.11 0.64 -0.75 4.34 4.36 1wytD1 ALA 232 HB3 0.02 -0.02 -0.01 -0.04 1.41 1.37 1wytD1 GLY 233 H 0.03 0.38 -0.37 -0.55 8.43 7.92 1wytD1 GLY 233 HA2 0.07 -0.02 0.30 -0.51 4.01 3.85 1wytD1 GLY 233 HA3 0.08 0.01 0.39 -0.51 4.01 3.97 1wytD1 VAL 234 H 0.04 0.74 -0.03 -0.55 8.24 8.45 1wytD1 VAL 234 HA 0.13 0.27 0.71 -0.75 4.13 4.49 1wytD1 VAL 234 HB 0.01 -0.08 0.05 -0.04 2.12 2.06 1wytD1 VAL 234 HG13 0.01 -0.02 -0.42 -0.04 0.97 0.50 1wytD1 VAL 234 HG23 -0.00 0.06 -0.19 -0.04 0.95 0.78 1wytD1 GLN 235 H 0.16 0.49 0.21 -0.55 8.47 8.79 1wytD1 GLN 235 HA 0.06 0.03 0.52 -0.75 4.36 4.21 1wytD1 GLN 235 HB2 0.08 0.06 0.20 -0.04 2.15 2.45 1wytD1 GLN 235 HB3 0.05 -0.11 -0.01 -0.04 2.02 1.91 1wytD1 GLN 235 HG2 0.07 0.21 0.13 -0.04 2.40 2.77 1wytD1 GLN 235 HG3 -0.09 -0.04 0.05 -0.04 2.39 2.27 1wytD1 GLN 235 HE21 -0.02 -0.05 -0.16 -0.04 6.97 6.71 1wytD1 GLN 235 HE22 0.15 0.10 -0.39 -0.04 7.69 7.51 1wytD1 LEU 236 H 0.04 0.16 0.23 -0.55 8.37 8.25 1wytD1 LEU 236 HA 0.03 0.17 0.86 -0.75 4.35 4.66 1wytD1 LEU 236 HB2 -0.11 0.15 0.11 -0.04 1.64 1.74 1wytD1 LEU 236 HB3 -0.18 -0.17 0.14 -0.04 1.64 1.39 1wytD1 LEU 236 HG -0.19 0.03 -0.10 -0.04 1.64 1.33 1wytD1 LEU 236 HD13 -0.76 -0.02 -0.27 -0.04 0.93 -0.16 1wytD1 LEU 236 HD23 -0.25 0.01 -0.16 -0.04 0.89 0.45 1wytD1 TYR 237 H 0.26 0.85 0.36 -0.55 8.29 9.21 1wytD1 TYR 237 HA 0.20 0.11 0.91 -0.75 4.56 5.02 1wytD1 TYR 237 HB2 0.06 0.04 -0.09 -0.04 3.06 3.03 1wytD1 TYR 237 HB3 0.07 0.03 0.04 -0.04 2.98 3.07 1wytD1 TYR 237 HD2 0.05 -0.06 -0.31 -0.04 7.15 6.80 1wytD1 TYR 237 HE2 0.00 -0.07 -0.18 -0.04 6.85 6.56 1wytD1 TYR 238 H -0.24 0.64 0.35 -0.55 8.29 8.50 1wytD1 TYR 238 HA -0.13 0.31 1.02 -0.75 4.56 5.01 1wytD1 TYR 238 HB2 -0.70 0.01 0.01 -0.04 3.06 2.34 1wytD1 TYR 238 HB3 -0.37 -0.04 0.31 -0.04 2.98 2.83 1wytD1 TYR 238 HD2 -1.40 -0.05 -0.14 -0.04 7.15 5.51 1wytD1 TYR 238 HE2 -0.32 -0.03 -0.05 -0.04 6.85 6.41 1wytD1 ASP 239 H -0.25 0.81 0.32 -0.55 8.40 8.72 1wytD1 ASP 239 HA 0.10 0.08 0.66 -0.75 4.63 4.71 1wytD1 ASP 239 HB2 0.22 0.04 -0.00 -0.04 2.71 2.92 1wytD1 ASP 239 HB3 -0.08 -0.02 0.05 -0.04 2.70 2.60 1wytD1 GLY 240 H -0.15 0.52 0.27 -0.55 8.43 8.54 1wytD1 GLY 240 HA2 -0.31 0.06 0.44 -0.51 4.01 3.69 1wytD1 GLY 240 HA3 -0.05 0.21 0.45 -0.51 4.01 4.11 1wytD1 ALA 241 H -0.17 0.13 -0.47 -0.55 8.40 7.35 1wytD1 ALA 241 HA -0.13 0.07 0.28 -0.75 4.34 3.81 1wytD1 ALA 241 HB3 -0.06 0.03 0.02 -0.04 1.41 1.36 1wytD1 ASN 242 H -0.17 0.15 -0.44 -0.55 8.53 7.51 1wytD1 ASN 242 HA -0.31 0.20 0.87 -0.75 4.76 4.77 1wytD1 ASN 242 HB2 -0.15 0.10 -0.14 -0.04 2.88 2.65 1wytD1 ASN 242 HB3 -0.62 -0.06 0.05 -0.04 2.79 2.12 1wytD1 ASN 242 HD21 0.12 -0.10 -0.36 -0.04 7.03 6.66 1wytD1 ASN 242 HD22 0.04 0.55 -0.18 -0.04 7.74 8.11 1wytD1 LEU 243 H -0.09 0.62 -0.19 -0.55 8.37 8.16 1wytD1 LEU 243 HA 0.05 0.13 0.36 -0.75 4.35 4.13 1wytD1 LEU 243 HB2 0.04 0.18 0.21 -0.04 1.64 2.02 1wytD1 LEU 243 HB3 -0.04 -0.03 0.01 -0.04 1.64 1.53 1wytD1 LEU 243 HG 0.10 0.01 0.02 -0.04 1.64 1.73 1wytD1 LEU 243 HD13 0.13 -0.01 -0.06 -0.04 0.93 0.95 1wytD1 LEU 243 HD23 0.02 0.01 0.01 -0.04 0.89 0.89 1wytD1 ASN 244 H -0.15 0.14 -0.31 -0.55 8.53 7.66 1wytD1 ASN 244 HA -0.10 0.06 0.34 -0.75 4.76 4.31 1wytD1 ASN 244 HB2 -0.11 0.01 0.06 -0.04 2.88 2.79 1wytD1 ASN 244 HB3 -0.06 -0.00 -0.03 -0.04 2.79 2.66 1wytD1 ASN 244 HD21 0.03 -0.08 0.02 -0.04 7.03 6.95 1wytD1 ASN 244 HD22 0.05 -0.01 -0.06 -0.04 7.74 7.68 1wytD1 ALA 245 H -0.22 0.36 -0.39 -0.55 8.40 7.61 1wytD1 ALA 245 HA 0.03 0.13 0.52 -0.75 4.34 4.28 1wytD1 ALA 245 HB3 -0.04 -0.00 0.15 -0.04 1.41 1.48 1wytD1 ILE 246 H 0.03 0.49 -0.14 -0.55 8.25 8.08 1wytD1 ILE 246 HA 0.16 0.24 1.00 -0.75 4.18 4.83 1wytD1 ILE 246 HB 0.18 -0.07 0.11 -0.04 1.89 2.08 1wytD1 ILE 246 HG12 0.08 0.01 0.09 -0.04 1.49 1.63 1wytD1 ILE 246 HG13 0.08 0.05 -0.14 -0.04 1.21 1.17 1wytD1 ILE 246 HG23 0.21 -0.02 -0.21 -0.04 0.93 0.86 1wytD1 ILE 246 HD13 0.13 -0.02 -0.08 -0.04 0.88 0.88 1wytD1 MET 247 H 0.09 0.22 -0.03 -0.55 8.47 8.20 1wytD1 MET 247 HA 0.05 0.04 0.41 -0.75 4.52 4.26 1wytD1 MET 247 HB2 0.06 0.09 0.11 -0.04 2.15 2.36 1wytD1 MET 247 HB3 0.00 -0.05 -0.09 -0.04 2.03 1.85 1wytD1 MET 247 HG2 -0.03 -0.03 -0.05 -0.04 2.63 2.48 1wytD1 MET 247 HG3 -0.05 0.01 -0.02 -0.04 2.56 2.46 1wytD1 MET 247 HE3 -0.01 0.06 0.09 -0.04 2.10 2.21 1wytD1 GLY 248 H -0.00 0.20 0.19 -0.55 8.43 8.27 1wytD1 GLY 248 HA2 -0.11 0.01 0.37 -0.51 4.01 3.77 1wytD1 GLY 248 HA3 -0.21 0.04 0.40 -0.51 4.01 3.74 1wytD1 TRP 249 H 0.21 0.40 -0.82 -0.55 7.97 7.22 1wytD1 TRP 249 HA -0.03 0.07 0.64 -0.75 4.62 4.56 1wytD1 TRP 249 HB2 -0.02 0.05 0.01 -0.04 3.23 3.24 1wytD1 TRP 249 HB3 -0.04 -0.06 0.04 -0.04 3.23 3.13 1wytD1 TRP 249 HD1 -0.02 0.14 -0.11 -0.04 7.22 7.19 1wytD1 TRP 249 HE1 -0.02 0.29 0.09 -0.04 10.20 10.52 1wytD1 TRP 249 HE3 -0.04 -0.01 0.04 -0.04 7.59 7.55 1wytD1 TRP 249 HZ2 -0.02 -0.02 -0.07 -0.04 7.44 7.29 1wytD1 TRP 249 HZ3 -0.03 -0.03 0.00 -0.04 7.13 7.04 1wytD1 TRP 249 HH2 -0.02 -0.03 -0.02 -0.04 7.19 7.08 1wytD1 ALA 250 H 0.13 0.39 -0.04 -0.55 8.40 8.33 1wytD1 ALA 250 HA 0.07 0.04 0.43 -0.75 4.34 4.13 1wytD1 ALA 250 HB3 0.15 0.03 -0.13 -0.04 1.41 1.41 1wytD1 ARG 251 H 0.03 0.15 0.06 -0.55 8.46 8.14 1wytD1 ARG 251 HA -0.04 0.37 0.86 -0.75 4.34 4.78 1wytD1 ARG 251 HB2 -0.01 -0.08 0.06 -0.04 1.90 1.82 1wytD1 ARG 251 HB3 -0.04 -0.03 -0.35 -0.04 1.80 1.34 1wytD1 ARG 251 HG2 -0.03 0.32 -0.23 -0.04 1.67 1.69 1wytD1 ARG 251 HG3 -0.02 -0.07 -0.15 -0.04 1.67 1.38 1wytD1 ARG 251 HD2 -0.03 -0.08 -0.14 -0.04 3.22 2.93 1wytD1 ARG 251 HD3 -0.03 0.18 -0.01 -0.04 3.22 3.31 1wytD1 PRO 252 HA -0.10 0.03 0.38 -0.51 4.44 4.24 1wytD1 PRO 252 HB2 -0.76 0.02 -0.06 -0.04 2.28 1.45 1wytD1 PRO 252 HB3 -1.42 0.01 0.05 -0.04 2.02 0.62 1wytD1 PRO 252 HG2 -0.29 0.24 0.15 -0.04 2.03 2.08 1wytD1 PRO 252 HG3 -0.58 -0.02 0.06 -0.04 2.03 1.45 1wytD1 PRO 252 HD2 -0.14 0.18 0.40 -0.04 3.68 4.07 1wytD1 PRO 252 HD3 -0.25 0.18 0.16 -0.04 3.65 3.70 1wytD1 GLY 253 H -0.07 0.46 -0.28 -0.55 8.43 8.00 1wytD1 GLY 253 HA2 0.04 0.20 0.42 -0.51 4.01 4.15 1wytD1 GLY 253 HA3 -0.01 0.23 0.31 -0.51 4.01 4.03 1wytD1 ASP 254 H 0.02 0.27 -0.31 -0.55 8.40 7.83 1wytD1 ASP 254 HA 0.03 0.11 0.51 -0.75 4.63 4.53 1wytD1 ASP 254 HB2 0.04 0.08 0.06 -0.04 2.71 2.85 1wytD1 ASP 254 HB3 0.04 -0.02 0.09 -0.04 2.70 2.76 1wytD1 MET 255 H 0.11 0.24 -0.62 -0.55 8.47 7.65 1wytD1 MET 255 HA 0.10 0.06 0.56 -0.75 4.52 4.49 1wytD1 MET 255 HB2 0.41 0.15 0.08 -0.04 2.15 2.75 1wytD1 MET 255 HB3 0.26 -0.09 -0.01 -0.04 2.03 2.14 1wytD1 MET 255 HG2 0.23 -0.02 -0.13 -0.04 2.63 2.67 1wytD1 MET 255 HG3 0.15 0.15 -0.17 -0.04 2.56 2.65 1wytD1 MET 255 HE3 0.05 0.01 -0.32 -0.04 2.10 1.79 1wytD1 GLY 256 H 0.07 0.28 -0.37 -0.55 8.43 7.87 1wytD1 GLY 256 HA2 -0.01 0.05 0.22 -0.51 4.01 3.76 1wytD1 GLY 256 HA3 -0.10 0.12 0.81 -0.51 4.01 4.33 1wytD1 PHE 257 H 0.26 0.29 -0.02 -0.55 8.34 8.31 1wytD1 PHE 257 HA 0.02 0.06 0.49 -0.75 4.62 4.44 1wytD1 PHE 257 HB2 -0.11 -0.03 -0.14 -0.04 3.15 2.83 1wytD1 PHE 257 HB3 -0.01 0.05 -0.06 -0.04 3.06 3.00 1wytD1 PHE 257 HD2 0.03 0.12 -0.35 -0.04 7.28 7.04 1wytD1 PHE 257 HE2 0.09 0.01 -0.16 -0.04 7.38 7.27 1wytD1 PHE 257 HZ 0.10 -0.08 -0.22 -0.04 7.32 7.09 1wytD1 ASP 258 H 0.11 0.47 0.41 -0.55 8.40 8.85 1wytD1 ASP 258 HA 0.04 0.11 0.71 -0.75 4.63 4.74 1wytD1 ASP 258 HB2 0.06 -0.00 0.12 -0.04 2.71 2.85 1wytD1 ASP 258 HB3 0.01 -0.06 0.09 -0.04 2.70 2.70 1wytD1 VAL 259 H 0.08 0.31 0.18 -0.55 8.24 8.25 1wytD1 VAL 259 HA -0.05 0.23 0.95 -0.75 4.13 4.51 1wytD1 VAL 259 HB -0.01 0.05 -0.07 -0.04 2.12 2.05 1wytD1 VAL 259 HG13 0.08 -0.03 -0.04 -0.04 0.97 0.93 1wytD1 VAL 259 HG23 -0.03 0.01 -0.16 -0.04 0.95 0.72 1wytD1 VAL 260 H -0.06 1.00 0.34 -0.55 8.24 8.98 1wytD1 VAL 260 HA -0.08 0.18 1.16 -0.75 4.13 4.63 1wytD1 VAL 260 HB -0.07 -0.03 0.07 -0.04 2.12 2.05 1wytD1 VAL 260 HG13 0.02 -0.02 -0.25 -0.04 0.97 0.68 1wytD1 VAL 260 HG23 -0.19 0.00 -0.30 -0.04 0.95 0.43 1wytD1 HIS 261 H -0.07 0.63 0.31 -0.55 8.41 8.73 1wytD1 HIS 261 HA -0.03 0.28 0.92 -0.75 4.63 5.05 1wytD1 HIS 261 HB2 -0.01 0.05 -0.03 -0.04 3.26 3.23 1wytD1 HIS 261 HB3 -0.06 -0.13 0.29 -0.04 3.20 3.26 1wytD1 HIS 261 HD2 0.03 0.30 -0.13 -0.04 6.97 7.13 1wytD1 HIS 261 HE1 0.06 0.15 -0.02 -0.04 7.75 7.89 1wytD1 LEU 262 H -0.00 0.78 0.22 -0.55 8.37 8.83 1wytD1 LEU 262 HA -0.09 0.09 0.87 -0.75 4.35 4.47 1wytD1 LEU 262 HB2 -0.04 0.08 0.00 -0.04 1.64 1.64 1wytD1 LEU 262 HB3 0.07 -0.09 -0.02 -0.04 1.64 1.56 1wytD1 LEU 262 HG -0.01 0.05 -0.22 -0.04 1.64 1.42 1wytD1 LEU 262 HD13 -0.03 0.01 -0.09 -0.04 0.93 0.77 1wytD1 LEU 262 HD23 0.08 0.01 -0.13 -0.04 0.89 0.82 1wytD1 ASN 263 H -0.04 0.17 0.06 -0.55 8.53 8.16 1wytD1 ASN 263 HA -0.14 0.39 1.06 -0.75 4.76 5.32 1wytD1 ASN 263 HB2 -0.29 -0.04 0.16 -0.04 2.88 2.66 1wytD1 ASN 263 HB3 -0.78 0.01 0.04 -0.04 2.79 2.03 1wytD1 ASN 263 HD21 -0.16 0.02 -0.12 -0.04 7.03 6.73 1wytD1 ASN 263 HD22 -0.05 -0.04 -0.03 -0.04 7.74 7.57 1wytD1 LEU 264 H 0.04 0.61 0.17 -0.55 8.37 8.64 1wytD1 LEU 264 HA 0.33 -0.01 0.43 -0.75 4.35 4.34 1wytD1 LEU 264 HB2 0.07 0.06 0.12 -0.04 1.64 1.85 1wytD1 LEU 264 HB3 0.05 0.04 -0.05 -0.04 1.64 1.64 1wytD1 LEU 264 HG -0.12 0.02 0.01 -0.04 1.64 1.51 1wytD1 LEU 264 HD13 -0.14 0.01 -0.11 -0.04 0.93 0.65 1wytD1 LEU 264 HD23 -0.07 0.02 -0.14 -0.04 0.89 0.65 1wytD1 HIS 265 H -0.09 0.06 -0.27 -0.55 8.41 7.56 1wytD1 HIS 265 HA -0.19 0.24 0.52 -0.75 4.63 4.44 1wytD1 HIS 265 HB2 -0.37 0.17 0.03 -0.04 3.26 3.05 1wytD1 HIS 265 HB3 -0.15 -0.02 0.03 -0.04 3.20 3.01 1wytD1 HIS 265 HD2 -0.06 0.13 -0.07 -0.04 6.97 6.93 1wytD1 HIS 265 HE1 -0.01 0.11 -0.10 -0.04 7.75 7.71 1wytD1 LYS 266 H -0.26 0.21 -0.52 -0.55 8.42 7.30 1wytD1 LYS 266 HA -0.07 0.51 0.96 -0.75 4.32 4.96 1wytD1 LYS 266 HB2 -0.23 -0.12 0.18 -0.04 1.87 1.66 1wytD1 LYS 266 HB3 -0.11 -0.02 -0.10 -0.04 1.79 1.53 1wytD1 LYS 266 HG2 -0.00 0.29 -0.05 -0.04 1.46 1.66 1wytD1 LYS 266 HG3 -0.44 -0.17 -0.22 -0.04 1.46 0.59 1wytD1 LYS 266 HD2 -0.19 -0.14 -0.02 -0.04 1.69 1.29 1wytD1 LYS 266 HD3 -0.08 0.09 -0.10 -0.04 1.68 1.54 1wytD1 LYS 266 HE2 -0.10 -0.11 -0.02 -0.04 2.99 2.71 1wytD1 LYS 266 HE3 -0.09 -0.10 0.01 -0.04 2.99 2.77 1wytD1 THR 267 H -0.16 0.33 0.22 -0.55 8.28 8.13 1wytD1 THR 267 HA -0.25 0.13 0.54 -0.75 4.39 4.06 1wytD1 THR 267 HB -0.62 -0.01 0.05 -0.04 4.32 3.70 1wytD1 THR 267 HG23 -0.62 -0.00 -0.06 -0.04 1.22 0.49 1wytD1 PHE 268 H 0.04 0.12 -0.03 -0.55 8.34 7.92 1wytD1 PHE 268 HA -0.12 0.28 0.97 -0.75 4.62 5.00 1wytD1 PHE 268 HB2 -0.03 -0.03 0.21 -0.04 3.15 3.26 1wytD1 PHE 268 HB3 0.10 0.02 0.23 -0.04 3.06 3.37 1wytD1 PHE 268 HD2 0.08 0.00 -0.06 -0.04 7.28 7.26 1wytD1 PHE 268 HE2 -0.02 -0.03 -0.09 -0.04 7.38 7.20 1wytD1 PHE 268 HZ -0.01 0.02 -0.08 -0.04 7.32 7.20 1wytD1 THR 269 H -0.26 0.24 -0.49 -0.55 8.28 7.22 1wytD1 THR 269 HA -0.22 0.13 0.13 -0.75 4.39 3.67 1wytD1 THR 269 HB -0.31 0.01 0.19 -0.04 4.32 4.17 1wytD1 THR 269 HG23 -1.04 -0.04 -0.20 -0.04 1.22 -0.10 1wytD1 VAL 270 H -0.05 0.31 -0.43 -0.55 8.24 7.52 1wytD1 VAL 270 HA -0.03 0.01 0.36 -0.75 4.13 3.72 1wytD1 VAL 270 HB -0.01 -0.15 -0.30 -0.04 2.12 1.63 1wytD1 VAL 270 HG13 -0.04 0.03 -0.13 -0.04 0.97 0.79 1wytD1 VAL 270 HG23 0.00 0.00 -0.11 -0.04 0.95 0.80 1wytD1 PRO 271 HA -0.07 0.05 0.45 -0.51 4.44 4.36 1wytD1 PRO 271 HB2 -0.03 -0.08 0.03 -0.04 2.28 2.15 1wytD1 PRO 271 HB3 -0.05 0.04 0.14 -0.04 2.02 2.11 1wytD1 PRO 271 HG2 -0.04 0.03 0.03 -0.04 2.03 2.01 1wytD1 PRO 271 HG3 -0.03 0.01 0.04 -0.04 2.03 2.01 1wytD1 PRO 271 HD2 -0.04 -0.01 0.18 -0.04 3.68 3.77 1wytD1 PRO 271 HD3 -0.04 0.17 0.19 -0.04 3.65 3.93 1wytD1 HIS 272 H 0.07 0.10 0.20 -0.55 8.41 8.23 1wytD1 HIS 272 HA -0.02 0.21 0.50 -0.75 4.63 4.57 1wytD1 HIS 272 HB2 -0.14 -0.08 0.15 -0.04 3.26 3.16 1wytD1 HIS 272 HB3 -0.09 -0.09 0.08 -0.04 3.20 3.05 1wytD1 HIS 272 HD2 0.00 -0.13 0.03 -0.04 6.97 6.82 1wytD1 HIS 272 HE1 -0.09 0.19 0.13 -0.04 7.75 7.93 1wytD1 GLY 273 H 0.01 0.01 -0.20 -0.55 8.43 7.70 1wytD1 GLY 273 HA2 -0.01 -0.02 0.27 -0.51 4.01 3.74 1wytD1 GLY 273 HA3 -0.02 0.24 0.23 -0.51 4.01 3.95 1wytD1 GLY 274 H 0.00 -0.00 -0.46 -0.55 8.43 7.42 1wytD1 GLY 274 HA2 -0.01 0.01 0.28 -0.51 4.01 3.78 1wytD1 GLY 274 HA3 0.01 0.13 0.56 -0.51 4.01 4.19 1wytD1 GLY 275 H 0.01 0.50 -0.13 -0.55 8.43 8.27 1wytD1 GLY 275 HA2 0.01 -0.05 0.33 -0.51 4.01 3.79 1wytD1 GLY 275 HA3 0.00 0.14 0.67 -0.51 4.01 4.32 1wytD1 GLY 276 H -0.02 0.45 -0.02 -0.55 8.43 8.29 1wytD1 GLY 276 HA2 -0.11 0.16 0.27 -0.51 4.01 3.82 1wytD1 GLY 276 HA3 -0.08 -0.10 0.31 -0.51 4.01 3.63 1wytD1 PRO 277 HA -0.10 0.03 0.34 -0.51 4.44 4.19 1wytD1 PRO 277 HB2 -0.07 -0.01 0.15 -0.04 2.28 2.31 1wytD1 PRO 277 HB3 -0.05 0.04 0.11 -0.04 2.02 2.08 1wytD1 PRO 277 HG2 -0.06 0.02 -0.07 -0.04 2.03 1.88 1wytD1 PRO 277 HG3 -0.04 0.01 0.05 -0.04 2.03 2.02 1wytD1 PRO 277 HD2 -0.04 0.13 0.31 -0.04 3.68 4.04 1wytD1 PRO 277 HD3 -0.04 0.09 0.17 -0.04 3.65 3.83 1wytD1 GLY 278 H -0.14 0.12 0.18 -0.55 8.43 8.04 1wytD1 GLY 278 HA2 -0.18 0.24 0.53 -0.51 4.01 4.08 1wytD1 GLY 278 HA3 -0.68 0.01 0.35 -0.51 4.01 3.17 1wytD1 SER 279 H 0.19 0.16 0.10 -0.55 8.46 8.37 1wytD1 SER 279 HA 0.06 0.19 0.55 -0.75 4.49 4.53 1wytD1 SER 279 HB2 0.01 0.06 -0.12 -0.04 3.95 3.86 1wytD1 SER 279 HB3 0.05 -0.14 -0.01 -0.04 3.93 3.79 1wytD1 GLY 280 H 0.13 0.60 -0.19 -0.55 8.43 8.42 1wytD1 GLY 280 HA2 0.08 0.38 1.06 -0.51 4.01 5.03 1wytD1 GLY 280 HA3 0.29 -0.07 0.33 -0.51 4.01 4.04 1wytD1 PRO 281 HA 0.03 0.10 0.44 -0.51 4.44 4.50 1wytD1 PRO 281 HB2 -0.05 -0.08 -0.03 -0.04 2.28 2.08 1wytD1 PRO 281 HB3 -0.05 0.15 0.11 -0.04 2.02 2.19 1wytD1 PRO 281 HG2 -0.09 -0.01 -0.05 -0.04 2.03 1.83 1wytD1 PRO 281 HG3 -0.02 0.08 -0.02 -0.04 2.03 2.03 1wytD1 PRO 281 HD2 -0.02 -0.01 -0.10 -0.04 3.68 3.51 1wytD1 PRO 281 HD3 0.03 0.01 -0.65 -0.04 3.65 3.00 1wytD1 VAL 282 H 0.01 0.37 0.31 -0.55 8.24 8.39 1wytD1 VAL 282 HA 0.05 0.32 1.20 -0.75 4.13 4.94 1wytD1 VAL 282 HB 0.01 -0.07 0.18 -0.04 2.12 2.20 1wytD1 VAL 282 HG13 0.01 -0.01 -0.20 -0.04 0.97 0.73 1wytD1 VAL 282 HG23 0.06 0.02 -0.04 -0.04 0.95 0.94 1wytD1 GLY 283 H -0.02 0.60 0.33 -0.55 8.43 8.79 1wytD1 GLY 283 HA2 -0.05 0.22 1.05 -0.51 4.01 4.72 1wytD1 GLY 283 HA3 -0.06 -0.03 0.33 -0.51 4.01 3.74 1wytD1 VAL 284 H -0.06 0.68 0.37 -0.55 8.24 8.68 1wytD1 VAL 284 HA -0.07 0.21 1.07 -0.75 4.13 4.58 1wytD1 VAL 284 HB -0.05 -0.02 -0.27 -0.04 2.12 1.74 1wytD1 VAL 284 HG13 -0.07 0.05 -0.29 -0.04 0.97 0.63 1wytD1 VAL 284 HG23 -0.13 0.01 0.07 -0.04 0.95 0.86 1wytD1 LYS 285 H -0.17 0.69 0.36 -0.55 8.42 8.74 1wytD1 LYS 285 HA -0.08 -0.01 0.67 -0.75 4.32 4.14 1wytD1 LYS 285 HB2 -0.40 0.03 0.22 -0.04 1.87 1.68 1wytD1 LYS 285 HB3 -0.07 -0.10 0.17 -0.04 1.79 1.75 1wytD1 LYS 285 HG2 -0.04 0.04 0.12 -0.04 1.46 1.54 1wytD1 LYS 285 HG3 0.04 0.05 0.15 -0.04 1.46 1.65 1wytD1 LYS 285 HD2 0.05 -0.07 0.09 -0.04 1.69 1.71 1wytD1 LYS 285 HD3 -0.01 -0.06 0.13 -0.04 1.68 1.70 1wytD1 LYS 285 HE2 0.02 -0.03 0.05 -0.04 2.99 2.98 1wytD1 LYS 285 HE3 0.01 0.05 0.09 -0.04 2.99 3.10 1wytD1 ALA 286 H -0.04 0.19 0.21 -0.55 8.40 8.21 1wytD1 ALA 286 HA -0.06 0.08 0.36 -0.75 4.34 3.97 1wytD1 ALA 286 HB3 0.01 0.03 0.11 -0.04 1.41 1.53 1wytD1 HIS 287 H -0.01 0.08 -0.17 -0.55 8.41 7.77 1wytD1 HIS 287 HA 0.03 0.12 0.42 -0.75 4.63 4.44 1wytD1 HIS 287 HB2 0.06 0.08 0.08 -0.04 3.26 3.44 1wytD1 HIS 287 HB3 0.02 -0.02 0.08 -0.04 3.20 3.24 1wytD1 HIS 287 HD2 -0.78 0.06 -0.23 -0.04 6.97 5.98 1wytD1 HIS 287 HE1 -0.07 0.03 0.02 -0.04 7.75 7.69 1wytD1 LEU 288 H -0.37 0.36 -0.38 -0.55 8.37 7.42 1wytD1 LEU 288 HA 0.24 0.25 0.85 -0.75 4.35 4.93 1wytD1 LEU 288 HB2 -0.21 0.02 -0.02 -0.04 1.64 1.39 1wytD1 LEU 288 HB3 -0.00 -0.00 0.01 -0.04 1.64 1.60 1wytD1 LEU 288 HG -0.85 -0.10 -0.17 -0.04 1.64 0.47 1wytD1 LEU 288 HD13 -0.16 0.02 -0.11 -0.04 0.93 0.64 1wytD1 LEU 288 HD23 -0.48 0.05 -0.10 -0.04 0.89 0.32 1wytD1 ALA 289 H -0.11 0.25 -0.18 -0.55 8.40 7.82 1wytD1 ALA 289 HA -0.06 -0.03 0.26 -0.75 4.34 3.76 1wytD1 ALA 289 HB3 -0.06 0.02 0.02 -0.04 1.41 1.34 1wytD1 PRO 290 HA -0.14 0.04 0.34 -0.51 4.44 4.17 1wytD1 PRO 290 HB2 -0.40 0.02 -0.08 -0.04 2.28 1.78 1wytD1 PRO 290 HB3 -0.18 -0.04 0.03 -0.04 2.02 1.79 1wytD1 PRO 290 HG2 -1.04 0.11 -0.17 -0.04 2.03 0.89 1wytD1 PRO 290 HG3 -0.27 0.03 -0.05 -0.04 2.03 1.70 1wytD1 PRO 290 HD2 -0.16 0.03 -0.44 -0.04 3.68 3.08 1wytD1 PRO 290 HD3 -0.12 0.09 0.02 -0.04 3.65 3.60 1wytD1 TYR 291 H -0.20 0.38 -0.56 -0.55 8.29 7.35 1wytD1 TYR 291 HA 0.03 0.34 0.48 -0.75 4.56 4.66 1wytD1 TYR 291 HB2 0.02 0.04 0.02 -0.04 3.06 3.09 1wytD1 TYR 291 HB3 0.04 -0.05 0.11 -0.04 2.98 3.04 1wytD1 TYR 291 HD2 0.04 0.14 -0.00 -0.04 7.15 7.29 1wytD1 TYR 291 HE2 0.18 0.07 0.01 -0.04 6.85 7.07 1wytD1 LEU 292 H 0.02 0.34 -0.17 -0.55 8.37 8.01 1wytD1 LEU 292 HA 0.04 -0.03 0.30 -0.75 4.35 3.91 1wytD1 LEU 292 HB2 -0.02 0.09 0.04 -0.04 1.64 1.72 1wytD1 LEU 292 HB3 -0.01 0.04 -0.06 -0.04 1.64 1.57 1wytD1 LEU 292 HG -0.01 0.03 -0.00 -0.04 1.64 1.61 1wytD1 LEU 292 HD13 -0.04 -0.01 -0.11 -0.04 0.93 0.73 1wytD1 LEU 292 HD23 -0.01 -0.03 -0.07 -0.04 0.89 0.73 1wytD1 PRO 293 HA 0.03 0.06 0.47 -0.51 4.44 4.49 1wytD1 PRO 293 HB2 0.01 0.02 0.01 -0.04 2.28 2.28 1wytD1 PRO 293 HB3 0.01 -0.01 -0.01 -0.04 2.02 1.97 1wytD1 PRO 293 HG2 -0.00 -0.02 -0.00 -0.04 2.03 1.97 1wytD1 PRO 293 HG3 -0.01 -0.05 0.03 -0.04 2.03 1.96 1wytD1 PRO 293 HD2 0.00 0.02 0.17 -0.04 3.68 3.84 1wytD1 PRO 293 HD3 0.01 0.15 0.12 -0.04 3.65 3.89 1wytD1 VAL 294 H 0.04 0.83 0.42 -0.55 8.24 8.98 1wytD1 VAL 294 HA -0.07 0.10 0.81 -0.75 4.13 4.21 1wytD1 VAL 294 HB 0.05 0.06 0.08 -0.04 2.12 2.27 1wytD1 VAL 294 HG13 0.18 0.06 -0.08 -0.04 0.97 1.08 1wytD1 VAL 294 HG23 -0.13 0.01 0.17 -0.04 0.95 0.97 1wytD1 PRO 295 HA -0.36 0.18 0.46 -0.51 4.44 4.21 1wytD1 PRO 295 HB2 -0.74 -0.05 -0.14 -0.04 2.28 1.30 1wytD1 PRO 295 HB3 -2.59 -0.03 -0.15 -0.04 2.02 -0.79 1wytD1 PRO 295 HG2 -0.08 -0.02 -0.06 -0.04 2.03 1.83 1wytD1 PRO 295 HG3 -0.07 -0.03 -0.04 -0.04 2.03 1.86 1wytD1 PRO 295 HD2 0.11 0.17 0.44 -0.04 3.68 4.36 1wytD1 PRO 295 HD3 0.12 0.06 0.04 -0.04 3.65 3.84 1wytD1 LEU 296 H -0.21 0.43 0.32 -0.55 8.37 8.37 1wytD1 LEU 296 HA -0.08 0.16 0.95 -0.75 4.35 4.63 1wytD1 LEU 296 HB2 -0.08 -0.06 0.06 -0.04 1.64 1.52 1wytD1 LEU 296 HB3 -0.05 0.03 0.08 -0.04 1.64 1.66 1wytD1 LEU 296 HG -0.06 0.08 -0.10 -0.04 1.64 1.52 1wytD1 LEU 296 HD13 -0.03 -0.01 -0.05 -0.04 0.93 0.79 1wytD1 LEU 296 HD23 -0.04 0.06 -0.05 -0.04 0.89 0.82 1wytD1 VAL 297 H -0.04 0.20 0.19 -0.55 8.24 8.04 1wytD1 VAL 297 HA -0.10 0.20 0.90 -0.75 4.13 4.37 1wytD1 VAL 297 HB 0.10 -0.01 0.08 -0.04 2.12 2.25 1wytD1 VAL 297 HG13 0.12 0.02 -0.09 -0.04 0.97 0.98 1wytD1 VAL 297 HG23 -0.03 -0.01 -0.06 -0.04 0.95 0.81 1wytD1 GLU 298 H -0.35 0.53 0.37 -0.55 8.60 8.60 1wytD1 GLU 298 HA 0.14 0.23 1.00 -0.75 4.29 4.91 1wytD1 GLU 298 HB2 -1.05 -0.03 -0.01 -0.04 2.09 0.96 1wytD1 GLU 298 HB3 -0.15 -0.00 0.01 -0.04 1.99 1.81 1wytD1 GLU 298 HG2 -0.17 -0.03 -0.40 -0.04 2.34 1.70 1wytD1 GLU 298 HG3 -0.06 -0.00 -0.10 -0.04 2.34 2.13 1wytD1 ARG 299 H -0.07 0.22 0.14 -0.55 8.46 8.19 1wytD1 ARG 299 HA -0.54 0.17 0.98 -0.75 4.34 4.20 1wytD1 ARG 299 HB2 -1.52 -0.02 -0.05 -0.04 1.90 0.27 1wytD1 ARG 299 HB3 -0.52 -0.00 0.15 -0.04 1.80 1.39 1wytD1 ARG 299 HG2 -0.63 0.13 -0.23 -0.04 1.67 0.90 1wytD1 ARG 299 HG3 -1.51 -0.04 -0.08 -0.04 1.67 -0.00 1wytD1 ARG 299 HD2 -1.74 -0.01 -0.05 -0.04 3.22 1.38 1wytD1 ARG 299 HD3 -0.53 -0.01 -0.06 -0.04 3.22 2.59 1wytD1 GLY 300 H -0.14 0.78 0.25 -0.55 8.43 8.77 1wytD1 GLY 300 HA2 -0.03 0.21 0.86 -0.51 4.01 4.54 1wytD1 GLY 300 HA3 0.02 -0.03 0.32 -0.51 4.01 3.81 1wytD1 GLU 301 H -0.08 0.15 0.16 -0.55 8.60 8.29 1wytD1 GLU 301 HA -0.12 0.15 0.53 -0.75 4.29 4.09 1wytD1 GLU 301 HB2 -0.07 -0.02 0.11 -0.04 2.09 2.07 1wytD1 GLU 301 HB3 -0.07 0.03 0.07 -0.04 1.99 1.98 1wytD1 GLU 301 HG2 -0.07 0.04 0.03 -0.04 2.34 2.31 1wytD1 GLU 301 HG3 -0.06 -0.02 0.06 -0.04 2.34 2.28 1wytD1 GLU 302 H -0.10 0.02 -0.16 -0.55 8.60 7.82 1wytD1 GLU 302 HA -0.08 0.18 0.62 -0.75 4.29 4.26 1wytD1 GLU 302 HB2 -0.06 0.03 0.12 -0.04 2.09 2.14 1wytD1 GLU 302 HB3 -0.07 0.01 0.05 -0.04 1.99 1.94 1wytD1 GLU 302 HG2 -0.11 0.03 -0.03 -0.04 2.34 2.19 1wytD1 GLU 302 HG3 -0.10 -0.09 0.03 -0.04 2.34 2.14 1wytD1 GLY 303 H -0.21 0.29 -0.70 -0.55 8.43 7.27 1wytD1 GLY 303 HA2 -0.36 0.04 0.22 -0.51 4.01 3.40 1wytD1 GLY 303 HA3 -0.11 0.22 0.87 -0.51 4.01 4.48 1wytD1 PHE 304 H 0.04 0.13 0.16 -0.55 8.34 8.12 1wytD1 PHE 304 HA -0.13 0.30 0.95 -0.75 4.62 4.99 1wytD1 PHE 304 HB2 -0.05 -0.07 0.06 -0.04 3.15 3.04 1wytD1 PHE 304 HB3 -0.10 0.06 -0.07 -0.04 3.06 2.92 1wytD1 PHE 304 HD2 -0.28 0.05 -0.07 -0.04 7.28 6.94 1wytD1 PHE 304 HE2 -0.81 0.02 -0.05 -0.04 7.38 6.49 1wytD1 PHE 304 HZ -0.27 0.02 -0.04 -0.04 7.32 6.99 1wytD1 TYR 305 H -0.20 0.54 0.32 -0.55 8.29 8.40 1wytD1 TYR 305 HA 0.03 0.14 0.75 -0.75 4.56 4.73 1wytD1 TYR 305 HB2 0.03 0.02 0.01 -0.04 3.06 3.08 1wytD1 TYR 305 HB3 -0.00 0.04 -0.25 -0.04 2.98 2.73 1wytD1 TYR 305 HD2 -0.02 0.09 -0.34 -0.04 7.15 6.84 1wytD1 TYR 305 HE2 -0.03 -0.02 -0.21 -0.04 6.85 6.55 1wytD1 LEU 306 H 0.14 0.16 0.14 -0.55 8.37 8.26 1wytD1 LEU 306 HA -0.15 0.20 0.72 -0.75 4.35 4.36 1wytD1 LEU 306 HB2 0.15 -0.03 0.18 -0.04 1.64 1.89 1wytD1 LEU 306 HB3 -0.10 0.05 -0.04 -0.04 1.64 1.50 1wytD1 LEU 306 HG -0.57 0.05 -0.02 -0.04 1.64 1.06 1wytD1 LEU 306 HD13 -0.39 0.02 -0.13 -0.04 0.93 0.39 1wytD1 LEU 306 HD23 -0.14 -0.03 -0.06 -0.04 0.89 0.62 1wytD1 ASP 307 H -0.18 0.83 0.35 -0.55 8.40 8.86 1wytD1 ASP 307 HA 0.23 0.08 0.96 -0.75 4.63 5.15 1wytD1 ASP 307 HB2 0.02 -0.01 -0.05 -0.04 2.71 2.63 1wytD1 ASP 307 HB3 -0.07 0.06 0.12 -0.04 2.70 2.78 1wytD1 PHE 308 H 0.36 0.14 0.20 -0.55 8.34 8.49 1wytD1 PHE 308 HA 0.06 0.22 0.91 -0.75 4.62 5.05 1wytD1 PHE 308 HB2 0.06 -0.01 0.04 -0.04 3.15 3.20 1wytD1 PHE 308 HB3 0.06 0.05 0.08 -0.04 3.06 3.20 1wytD1 PHE 308 HD2 0.08 0.05 -0.06 -0.04 7.28 7.31 1wytD1 PHE 308 HE2 0.13 0.03 -0.09 -0.04 7.38 7.41 1wytD1 PHE 308 HZ 0.32 0.00 -0.06 -0.04 7.32 7.54 1wytD1 ASP 309 H 0.18 -0.02 0.01 -0.55 8.40 8.02 1wytD1 ASP 309 HA 0.10 0.11 0.41 -0.75 4.63 4.49 1wytD1 ASP 309 HB2 0.11 -0.06 0.13 -0.04 2.71 2.85 1wytD1 ASP 309 HB3 0.09 0.01 0.19 -0.04 2.70 2.95 1wytD1 ARG 310 H 0.09 0.62 0.17 -0.55 8.46 8.78 1wytD1 ARG 310 HA 0.03 0.13 0.78 -0.75 4.34 4.52 1wytD1 ARG 310 HB2 0.03 0.05 0.08 -0.04 1.90 2.02 1wytD1 ARG 310 HB3 0.00 0.08 0.02 -0.04 1.80 1.87 1wytD1 ARG 310 HG2 0.02 0.07 -0.30 -0.04 1.67 1.42 1wytD1 ARG 310 HG3 0.03 -0.19 -0.77 -0.04 1.67 0.70 1wytD1 ARG 310 HD2 -0.02 -0.08 -0.16 -0.04 3.22 2.92 1wytD1 ARG 310 HD3 -0.01 0.10 -0.15 -0.04 3.22 3.11 1wytD1 PRO 311 HA 0.04 0.07 0.42 -0.51 4.44 4.46 1wytD1 PRO 311 HB2 0.03 0.07 -0.00 -0.04 2.28 2.33 1wytD1 PRO 311 HB3 0.03 -0.02 0.10 -0.04 2.02 2.08 1wytD1 PRO 311 HG2 0.01 0.02 0.07 -0.04 2.03 2.08 1wytD1 PRO 311 HG3 0.02 0.02 0.05 -0.04 2.03 2.08 1wytD1 PRO 311 HD2 0.01 0.15 0.17 -0.04 3.68 3.97 1wytD1 PRO 311 HD3 0.03 0.09 -0.00 -0.04 3.65 3.73 1wytD1 LYS 312 H 0.00 0.05 -0.23 -0.55 8.42 7.69 1wytD1 LYS 312 HA 0.08 0.17 0.69 -0.75 4.32 4.51 1wytD1 LYS 312 HB2 -0.13 0.01 -0.06 -0.04 1.87 1.66 1wytD1 LYS 312 HB3 0.03 0.00 -0.03 -0.04 1.79 1.74 1wytD1 LYS 312 HG2 0.09 0.04 -0.05 -0.04 1.46 1.50 1wytD1 LYS 312 HG3 0.01 -0.12 -0.09 -0.04 1.46 1.22 1wytD1 LYS 312 HD2 -0.09 -0.05 -0.04 -0.04 1.69 1.47 1wytD1 LYS 312 HD3 -0.02 0.04 -0.06 -0.04 1.68 1.60 1wytD1 LYS 312 HE2 0.08 0.03 -0.02 -0.04 2.99 3.05 1wytD1 LYS 312 HE3 0.03 -0.06 -0.03 -0.04 2.99 2.89 1wytD1 SER 313 H 0.04 0.26 -0.28 -0.55 8.46 7.93 1wytD1 SER 313 HA 0.07 0.12 0.32 -0.75 4.49 4.25 1wytD1 SER 313 HB2 0.03 0.03 0.04 -0.04 3.95 4.02 1wytD1 SER 313 HB3 0.06 0.06 0.14 -0.04 3.93 4.15 1wytD1 ILE 314 H 0.09 0.56 0.09 -0.55 8.25 8.44 1wytD1 ILE 314 HA 0.08 0.10 0.41 -0.75 4.18 4.01 1wytD1 ILE 314 HB 0.04 -0.08 0.03 -0.04 1.89 1.85 1wytD1 ILE 314 HG12 0.06 0.27 -0.06 -0.04 1.49 1.72 1wytD1 ILE 314 HG13 0.04 -0.10 -0.33 -0.04 1.21 0.78 1wytD1 ILE 314 HG23 0.08 0.03 -0.06 -0.04 0.93 0.95 1wytD1 ILE 314 HD13 0.02 -0.04 -0.10 -0.04 0.88 0.72 1wytD1 GLY 315 H 0.06 0.09 -0.46 -0.55 8.43 7.58 1wytD1 GLY 315 HA2 0.07 0.03 0.21 -0.51 4.01 3.82 1wytD1 GLY 315 HA3 0.05 0.19 0.94 -0.51 4.01 4.67 1wytD1 ARG 316 H 0.05 0.28 0.16 -0.55 8.46 8.39 1wytD1 ARG 316 HA 0.05 0.22 0.97 -0.75 4.34 4.82 1wytD1 ARG 316 HB2 0.08 -0.03 -0.05 -0.04 1.90 1.86 1wytD1 ARG 316 HB3 0.04 -0.04 0.03 -0.04 1.80 1.79 1wytD1 ARG 316 HG2 0.03 -0.00 -0.07 -0.04 1.67 1.59 1wytD1 ARG 316 HG3 0.07 0.21 0.20 -0.04 1.67 2.11 1wytD1 ARG 316 HD2 0.15 -0.03 -0.03 -0.04 3.22 3.27 1wytD1 ARG 316 HD3 0.04 -0.11 -0.03 -0.04 3.22 3.07 1wytD1 VAL 317 H 0.04 0.16 0.12 -0.55 8.24 8.02 1wytD1 VAL 317 HA 0.05 0.26 0.91 -0.75 4.13 4.59 1wytD1 VAL 317 HB -0.27 -0.04 0.05 -0.04 2.12 1.82 1wytD1 VAL 317 HG13 -0.07 0.01 -0.14 -0.04 0.97 0.73 1wytD1 VAL 317 HG23 -0.03 0.00 -0.12 -0.04 0.95 0.76 1wytD1 ARG 318 H 0.08 0.26 0.07 -0.55 8.46 8.31 1wytD1 ARG 318 HA 0.04 0.10 0.43 -0.75 4.34 4.15 1wytD1 ARG 318 HB2 0.01 -0.06 0.10 -0.04 1.90 1.92 1wytD1 ARG 318 HB3 0.33 0.03 -0.23 -0.04 1.80 1.89 1wytD1 ARG 318 HG2 0.18 0.10 -0.24 -0.04 1.67 1.67 1wytD1 ARG 318 HG3 0.11 -0.06 -0.27 -0.04 1.67 1.40 1wytD1 ARG 318 HD2 0.07 -0.13 -0.21 -0.04 3.22 2.90 1wytD1 ARG 318 HD3 0.02 0.20 -0.29 -0.04 3.22 3.10 1wytD1 SER 319 H -0.08 0.09 0.09 -0.55 8.46 8.01 1wytD1 SER 319 HA -0.28 0.11 0.47 -0.75 4.49 4.04 1wytD1 SER 319 HB2 -1.04 0.00 0.06 -0.04 3.95 2.93 1wytD1 SER 319 HB3 -0.28 0.03 0.10 -0.04 3.93 3.74 1wytD1 PHE 320 H -0.59 0.11 0.18 -0.55 8.34 7.47 1wytD1 PHE 320 HA -0.53 0.04 0.37 -0.75 4.62 3.75 1wytD1 PHE 320 HB2 -0.34 0.13 0.12 -0.04 3.15 3.01 1wytD1 PHE 320 HB3 -0.92 -0.01 0.21 -0.04 3.06 2.30 1wytD1 PHE 320 HD2 -0.39 0.06 -0.08 -0.04 7.28 6.83 1wytD1 PHE 320 HE2 -0.43 0.02 -0.02 -0.04 7.38 6.91 1wytD1 PHE 320 HZ -0.16 0.02 -0.00 -0.04 7.32 7.14 1wytD1 TYR 321 H -0.25 0.08 0.22 -0.55 8.29 7.80 1wytD1 TYR 321 HA 0.07 0.33 1.03 -0.75 4.56 5.24 1wytD1 TYR 321 HB2 0.07 -0.01 0.01 -0.04 3.06 3.08 1wytD1 TYR 321 HB3 0.04 0.01 0.06 -0.04 2.98 3.06 1wytD1 TYR 321 HD2 0.04 0.11 -0.17 -0.04 7.15 7.09 1wytD1 TYR 321 HE2 0.19 0.03 0.01 -0.04 6.85 7.04 1wytD1 GLY 322 H 0.08 0.16 0.04 -0.55 8.43 8.16 1wytD1 GLY 322 HA2 0.08 0.21 0.37 -0.51 4.01 4.16 1wytD1 GLY 322 HA3 0.10 0.40 0.91 -0.51 4.01 4.91 1wytD1 ASN 323 H 0.05 0.28 0.11 -0.55 8.53 8.43 1wytD1 ASN 323 HA 0.04 0.06 0.52 -0.75 4.76 4.63 1wytD1 ASN 323 HB2 -0.00 0.11 0.22 -0.04 2.88 3.17 1wytD1 ASN 323 HB3 -0.00 -0.00 0.22 -0.04 2.79 2.96 1wytD1 ASN 323 HD21 -0.04 0.04 -0.06 -0.04 7.03 6.93 1wytD1 ASN 323 HD22 -0.04 0.08 0.06 -0.04 7.74 7.80 1wytD1 PHE 324 H 0.18 0.42 0.28 -0.55 8.34 8.67 1wytD1 PHE 324 HA -0.04 0.08 0.23 -0.75 4.62 4.14 1wytD1 PHE 324 HB2 0.00 0.09 0.08 -0.04 3.15 3.28 1wytD1 PHE 324 HB3 -0.04 -0.02 0.12 -0.04 3.06 3.08 1wytD1 PHE 324 HD2 -0.04 0.04 -0.09 -0.04 7.28 7.15 1wytD1 PHE 324 HE2 -0.10 0.09 -0.04 -0.04 7.38 7.29 1wytD1 PHE 324 HZ -0.40 -0.03 -0.02 -0.04 7.32 6.83 1wytD1 LEU 325 H 0.03 0.14 -0.11 -0.55 8.37 7.89 1wytD1 LEU 325 HA -0.29 0.10 0.41 -0.75 4.35 3.81 1wytD1 LEU 325 HB2 -0.01 -0.03 0.06 -0.04 1.64 1.61 1wytD1 LEU 325 HB3 -0.05 0.04 -0.08 -0.04 1.64 1.52 1wytD1 LEU 325 HG 0.02 -0.00 -0.03 -0.04 1.64 1.59 1wytD1 LEU 325 HD13 0.14 0.01 -0.08 -0.04 0.93 0.95 1wytD1 LEU 325 HD23 0.04 0.01 -0.02 -0.04 0.89 0.88 1wytD1 ALA 326 H -0.08 0.15 -0.37 -0.55 8.40 7.56 1wytD1 ALA 326 HA -0.07 0.06 0.37 -0.75 4.34 3.94 1wytD1 ALA 326 HB3 -0.04 0.05 -0.04 -0.04 1.41 1.34 1wytD1 LEU 327 H -0.17 0.48 -0.16 -0.55 8.37 7.98 1wytD1 LEU 327 HA -0.12 -0.04 0.31 -0.75 4.35 3.75 1wytD1 LEU 327 HB2 -0.41 0.18 0.08 -0.04 1.64 1.44 1wytD1 LEU 327 HB3 -0.16 -0.04 -0.02 -0.04 1.64 1.37 1wytD1 LEU 327 HG -0.07 0.26 -0.14 -0.04 1.64 1.65 1wytD1 LEU 327 HD13 0.05 0.02 -0.11 -0.04 0.93 0.84 1wytD1 LEU 327 HD23 -0.05 -0.02 -0.05 -0.04 0.89 0.72 1wytD1 VAL 328 H -0.51 0.47 -0.28 -0.55 8.24 7.37 1wytD1 VAL 328 HA -0.49 -0.01 0.33 -0.75 4.13 3.21 1wytD1 VAL 328 HB -0.35 0.20 0.16 -0.04 2.12 2.08 1wytD1 VAL 328 HG13 -0.34 -0.01 -0.25 -0.04 0.97 0.33 1wytD1 VAL 328 HG23 -1.14 0.07 -0.03 -0.04 0.95 -0.18 1wytD1 ARG 329 H -0.17 0.52 -0.12 -0.55 8.46 8.14 1wytD1 ARG 329 HA -0.28 -0.05 0.38 -0.75 4.34 3.64 1wytD1 ARG 329 HB2 -0.07 0.10 0.16 -0.04 1.90 2.05 1wytD1 ARG 329 HB3 -0.02 -0.01 -0.02 -0.04 1.80 1.72 1wytD1 ARG 329 HG2 0.00 0.02 0.03 -0.04 1.67 1.68 1wytD1 ARG 329 HG3 -0.07 0.21 0.09 -0.04 1.67 1.86 1wytD1 ARG 329 HD2 -0.02 -0.03 -0.03 -0.04 3.22 3.10 1wytD1 ARG 329 HD3 0.05 0.01 -0.06 -0.04 3.22 3.18 1wytD1 ALA 330 H -0.07 0.57 -0.07 -0.55 8.40 8.29 1wytD1 ALA 330 HA 0.11 0.17 0.50 -0.75 4.34 4.36 1wytD1 ALA 330 HB3 -0.06 -0.01 0.07 -0.04 1.41 1.37 1wytD1 TRP 331 H 0.11 0.61 -0.26 -0.55 7.97 7.89 1wytD1 TRP 331 HA 0.01 -0.04 0.45 -0.75 4.62 4.29 1wytD1 TRP 331 HB2 -0.14 0.08 0.11 -0.04 3.23 3.24 1wytD1 TRP 331 HB3 -0.17 0.20 0.21 -0.04 3.23 3.43 1wytD1 TRP 331 HD1 -0.05 0.02 0.05 -0.04 7.22 7.20 1wytD1 TRP 331 HE1 0.07 -0.04 -0.02 -0.04 10.20 10.18 1wytD1 TRP 331 HE3 -0.06 0.08 -0.30 -0.04 7.59 7.27 1wytD1 TRP 331 HZ2 0.09 -0.01 -0.05 -0.04 7.44 7.43 1wytD1 TRP 331 HZ3 0.02 -0.00 -0.08 -0.04 7.13 7.03 1wytD1 TRP 331 HH2 0.05 0.00 -0.05 -0.04 7.19 7.15 1wytD1 ALA 332 H 0.21 0.61 -0.04 -0.55 8.40 8.63 1wytD1 ALA 332 HA 0.26 -0.01 0.32 -0.75 4.34 4.16 1wytD1 ALA 332 HB3 -0.07 0.04 0.06 -0.04 1.41 1.40 1wytD1 TYR 333 H -0.06 0.56 -0.18 -0.55 8.29 8.06 1wytD1 TYR 333 HA 0.16 -0.03 0.36 -0.75 4.56 4.31 1wytD1 TYR 333 HB2 0.22 0.10 0.11 -0.04 3.06 3.44 1wytD1 TYR 333 HB3 0.08 0.12 0.18 -0.04 2.98 3.32 1wytD1 TYR 333 HD2 0.20 -0.03 0.01 -0.04 7.15 7.29 1wytD1 TYR 333 HE2 -0.06 0.02 -0.00 -0.04 6.85 6.77 1wytD1 ILE 334 H -0.04 0.58 -0.12 -0.55 8.25 8.12 1wytD1 ILE 334 HA -0.32 -0.02 0.47 -0.75 4.18 3.56 1wytD1 ILE 334 HB -0.33 0.12 0.16 -0.04 1.89 1.80 1wytD1 ILE 334 HG12 0.06 -0.07 -0.00 -0.04 1.49 1.44 1wytD1 ILE 334 HG13 0.12 0.22 0.12 -0.04 1.21 1.63 1wytD1 ILE 334 HG23 -0.47 -0.03 -0.12 -0.04 0.93 0.27 1wytD1 ILE 334 HD13 -0.09 -0.03 -0.06 -0.04 0.88 0.65 1wytD1 ARG 335 H -0.51 0.70 -0.07 -0.55 8.46 8.03 1wytD1 ARG 335 HA -0.53 -0.03 0.37 -0.75 4.34 3.40 1wytD1 ARG 335 HB2 -0.67 0.10 0.05 -0.04 1.90 1.34 1wytD1 ARG 335 HB3 -0.49 -0.05 0.03 -0.04 1.80 1.25 1wytD1 ARG 335 HG2 -1.72 0.11 0.01 -0.04 1.67 0.02 1wytD1 ARG 335 HG3 -2.39 -0.06 -0.04 -0.04 1.67 -0.86 1wytD1 ARG 335 HD2 -0.78 -0.01 -0.05 -0.04 3.22 2.34 1wytD1 ARG 335 HD3 -0.71 -0.03 -0.05 -0.04 3.22 2.39 1wytD1 THR 336 H -0.19 0.28 -0.62 -0.55 8.28 7.20 1wytD1 THR 336 HA -0.08 0.06 0.62 -0.75 4.39 4.24 1wytD1 THR 336 HB -0.01 0.11 0.19 -0.04 4.32 4.56 1wytD1 THR 336 HG23 0.02 -0.04 -0.12 -0.04 1.22 1.04 1wytD1 LEU 337 H -0.27 0.54 0.13 -0.55 8.37 8.23 1wytD1 LEU 337 HA -0.13 0.07 0.57 -0.75 4.35 4.10 1wytD1 LEU 337 HB2 -0.47 0.14 0.16 -0.04 1.64 1.43 1wytD1 LEU 337 HB3 -0.24 -0.11 -0.08 -0.04 1.64 1.17 1wytD1 LEU 337 HG -0.11 -0.05 -0.00 -0.04 1.64 1.44 1wytD1 LEU 337 HD13 -0.12 0.01 -0.06 -0.04 0.93 0.72 1wytD1 LEU 337 HD23 -0.29 0.01 -0.26 -0.04 0.89 0.31 1wytD1 GLY 338 H -0.27 0.58 0.11 -0.55 8.43 8.30 1wytD1 GLY 338 HA2 -0.25 0.10 0.33 -0.51 4.01 3.69 1wytD1 GLY 338 HA3 -0.17 0.09 0.49 -0.51 4.01 3.90 1wytD1 LEU 339 H -0.16 0.18 0.15 -0.55 8.37 7.99 1wytD1 LEU 339 HA -0.15 0.08 0.38 -0.75 4.35 3.92 1wytD1 LEU 339 HB2 -0.13 0.05 0.14 -0.04 1.64 1.66 1wytD1 LEU 339 HB3 -0.13 -0.04 0.18 -0.04 1.64 1.60 1wytD1 LEU 339 HG -0.19 -0.01 -0.25 -0.04 1.64 1.15 1wytD1 LEU 339 HD13 -0.16 0.02 0.06 -0.04 0.93 0.81 1wytD1 LEU 339 HD23 -0.14 0.02 0.01 -0.04 0.89 0.74 1wytD1 GLU 340 H -0.13 0.13 -0.04 -0.55 8.60 8.02 1wytD1 GLU 340 HA -0.15 0.06 0.37 -0.75 4.29 3.82 1wytD1 GLU 340 HB2 -0.09 0.07 0.08 -0.04 2.09 2.11 1wytD1 GLU 340 HB3 -0.08 0.03 0.03 -0.04 1.99 1.93 1wytD1 GLU 340 HG2 -0.11 -0.04 0.07 -0.04 2.34 2.22 1wytD1 GLU 340 HG3 -0.08 0.04 0.04 -0.04 2.34 2.29 1wytD1 GLY 341 H -0.12 0.35 -0.53 -0.55 8.43 7.58 1wytD1 GLY 341 HA2 -0.06 0.03 0.48 -0.51 4.01 3.96 1wytD1 GLY 341 HA3 -0.11 0.10 0.27 -0.51 4.01 3.76 1wytD1 LEU 342 H -0.14 0.53 -0.18 -0.55 8.37 8.03 1wytD1 LEU 342 HA -0.07 0.04 0.46 -0.75 4.35 4.02 1wytD1 LEU 342 HB2 -0.10 0.09 0.08 -0.04 1.64 1.67 1wytD1 LEU 342 HB3 -0.06 -0.07 -0.04 -0.04 1.64 1.44 1wytD1 LEU 342 HG -0.21 0.15 -0.00 -0.04 1.64 1.54 1wytD1 LEU 342 HD13 -0.07 -0.03 -0.08 -0.04 0.93 0.70 1wytD1 LEU 342 HD23 -0.26 -0.01 -0.06 -0.04 0.89 0.52 1wytD1 LYS 343 H -0.12 0.61 -0.09 -0.55 8.42 8.26 1wytD1 LYS 343 HA -0.03 0.28 0.39 -0.75 4.32 4.20 1wytD1 LYS 343 HB2 -0.22 0.00 0.12 -0.04 1.87 1.73 1wytD1 LYS 343 HB3 -0.41 -0.03 -0.08 -0.04 1.79 1.23 1wytD1 LYS 343 HG2 -0.75 0.01 -0.07 -0.04 1.46 0.61 1wytD1 LYS 343 HG3 -0.34 0.03 -0.02 -0.04 1.46 1.09 1wytD1 LYS 343 HD2 -0.57 0.09 -0.07 -0.04 1.69 1.09 1wytD1 LYS 343 HD3 -0.46 -0.08 -0.07 -0.04 1.68 1.03 1wytD1 LYS 343 HE2 -1.31 -0.03 -0.07 -0.04 2.99 1.54 1wytD1 LYS 343 HE3 -2.69 0.02 -0.13 -0.04 2.99 0.15 1wytD1 LYS 344 H 0.01 0.53 -0.17 -0.55 8.42 8.23 1wytD1 LYS 344 HA 0.17 -0.03 0.39 -0.75 4.32 4.10 1wytD1 LYS 344 HB2 0.03 0.07 0.17 -0.04 1.87 2.09 1wytD1 LYS 344 HB3 0.02 0.13 0.15 -0.04 1.79 2.04 1wytD1 LYS 344 HG2 0.05 -0.02 -0.15 -0.04 1.46 1.30 1wytD1 LYS 344 HG3 0.06 -0.06 0.06 -0.04 1.46 1.48 1wytD1 LYS 344 HD2 0.01 -0.01 0.01 -0.04 1.69 1.67 1wytD1 LYS 344 HD3 0.01 0.02 -0.00 -0.04 1.68 1.67 1wytD1 LYS 344 HE2 0.02 0.00 -0.01 -0.04 2.99 2.96 1wytD1 LYS 344 HE3 0.02 -0.02 0.00 -0.04 2.99 2.95 1wytD1 ALA 345 H 0.05 0.48 -0.35 -0.55 8.40 8.04 1wytD1 ALA 345 HA 0.07 -0.05 0.40 -0.75 4.34 4.01 1wytD1 ALA 345 HB3 0.06 0.05 0.16 -0.04 1.41 1.64 1wytD1 ALA 346 H 0.15 0.66 0.00 -0.55 8.40 8.66 1wytD1 ALA 346 HA 0.08 0.14 0.52 -0.75 4.34 4.32 1wytD1 ALA 346 HB3 0.30 0.02 0.05 -0.04 1.41 1.74 1wytD1 ALA 347 H 0.28 0.63 -0.11 -0.55 8.40 8.65 1wytD1 ALA 347 HA -0.16 0.02 0.44 -0.75 4.34 3.89 1wytD1 ALA 347 HB3 0.15 0.02 0.12 -0.04 1.41 1.66 1wytD1 LEU 348 H 0.07 0.71 0.03 -0.55 8.37 8.63 1wytD1 LEU 348 HA 0.01 -0.02 0.59 -0.75 4.35 4.17 1wytD1 LEU 348 HB2 0.04 0.10 0.15 -0.04 1.64 1.88 1wytD1 LEU 348 HB3 0.02 0.01 0.14 -0.04 1.64 1.76 1wytD1 LEU 348 HG 0.04 0.07 0.08 -0.04 1.64 1.80 1wytD1 LEU 348 HD13 0.02 -0.01 0.01 -0.04 0.93 0.91 1wytD1 LEU 348 HD23 -0.00 -0.02 0.01 -0.04 0.89 0.84 1wytD1 ALA 349 H 0.05 0.55 -0.28 -0.55 8.40 8.17 1wytD1 ALA 349 HA 0.06 -0.00 0.21 -0.75 4.34 3.86 1wytD1 ALA 349 HB3 0.07 0.02 0.10 -0.04 1.41 1.56 1wytD1 VAL 350 H 0.02 0.48 -0.14 -0.55 8.24 8.04 1wytD1 VAL 350 HA 0.06 0.22 0.24 -0.75 4.13 3.90 1wytD1 VAL 350 HB -0.08 0.13 0.24 -0.04 2.12 2.36 1wytD1 VAL 350 HG13 -0.05 -0.01 -0.03 -0.04 0.97 0.84 1wytD1 VAL 350 HG23 -0.02 -0.00 0.04 -0.04 0.95 0.93 1wytD1 LEU 351 H -0.01 0.67 0.08 -0.55 8.37 8.57 1wytD1 LEU 351 HA 0.01 0.00 0.37 -0.75 4.35 3.98 1wytD1 LEU 351 HB2 -0.02 0.07 0.14 -0.04 1.64 1.79 1wytD1 LEU 351 HB3 -0.01 0.02 0.17 -0.04 1.64 1.78 1wytD1 LEU 351 HG -0.04 -0.02 -0.16 -0.04 1.64 1.38 1wytD1 LEU 351 HD13 0.00 -0.02 0.05 -0.04 0.93 0.92 1wytD1 LEU 351 HD23 -0.04 -0.01 -0.00 -0.04 0.89 0.80 1wytD1 ASN 352 H 0.04 0.52 -0.38 -0.55 8.53 8.17 1wytD1 ASN 352 HA 0.08 -0.07 0.33 -0.75 4.76 4.34 1wytD1 ASN 352 HB2 0.06 0.14 0.07 -0.04 2.88 3.11 1wytD1 ASN 352 HB3 0.09 -0.08 -0.09 -0.04 2.79 2.66 1wytD1 ASN 352 HD21 0.00 0.16 0.02 -0.04 7.03 7.18 1wytD1 ASN 352 HD22 0.05 0.39 0.07 -0.04 7.74 8.21 1wytD1 ALA 353 H 0.10 0.50 -0.22 -0.55 8.40 8.23 1wytD1 ALA 353 HA 0.26 -0.04 0.36 -0.75 4.34 4.17 1wytD1 ALA 353 HB3 0.17 0.10 -0.05 -0.04 1.41 1.59 1wytD1 ARG 354 H 0.08 0.66 -0.08 -0.55 8.46 8.57 1wytD1 ARG 354 HA -0.07 -0.02 0.36 -0.75 4.34 3.86 1wytD1 ARG 354 HB2 0.03 0.10 0.14 -0.04 1.90 2.13 1wytD1 ARG 354 HB3 -0.01 -0.09 0.01 -0.04 1.80 1.67 1wytD1 ARG 354 HG2 -0.01 -0.15 0.08 -0.04 1.67 1.56 1wytD1 ARG 354 HG3 0.02 0.26 0.02 -0.04 1.67 1.93 1wytD1 ARG 354 HD2 -0.01 -0.05 0.00 -0.04 3.22 3.12 1wytD1 ARG 354 HD3 -0.02 -0.10 0.04 -0.04 3.22 3.10 1wytD1 TYR 355 H 0.16 0.72 -0.14 -0.55 8.29 8.49 1wytD1 TYR 355 HA -0.03 -0.02 0.42 -0.75 4.56 4.17 1wytD1 TYR 355 HB2 -0.01 0.03 0.09 -0.04 3.06 3.13 1wytD1 TYR 355 HB3 0.01 0.12 0.12 -0.04 2.98 3.18 1wytD1 TYR 355 HD2 -0.01 0.03 -0.08 -0.04 7.15 7.05 1wytD1 TYR 355 HE2 -0.01 -0.01 -0.04 -0.04 6.85 6.74 1wytD1 LEU 356 H 0.18 0.70 -0.14 -0.55 8.37 8.56 1wytD1 LEU 356 HA 0.02 -0.04 0.46 -0.75 4.35 4.04 1wytD1 LEU 356 HB2 0.21 -0.03 0.09 -0.04 1.64 1.87 1wytD1 LEU 356 HB3 0.34 0.16 0.12 -0.04 1.64 2.21 1wytD1 LEU 356 HG 0.40 -0.01 -0.15 -0.04 1.64 1.85 1wytD1 LEU 356 HD13 0.27 -0.04 0.06 -0.04 0.93 1.18 1wytD1 LEU 356 HD23 0.16 -0.01 -0.06 -0.04 0.89 0.94 1wytD1 LYS 357 H -0.19 0.57 -0.22 -0.55 8.42 8.03 1wytD1 LYS 357 HA -0.88 0.00 0.39 -0.75 4.32 3.07 1wytD1 LYS 357 HB2 -1.40 0.05 0.03 -0.04 1.87 0.51 1wytD1 LYS 357 HB3 -0.44 0.12 0.14 -0.04 1.79 1.56 1wytD1 LYS 357 HG2 -0.49 -0.05 -0.09 -0.04 1.46 0.78 1wytD1 LYS 357 HG3 -1.10 -0.04 -0.06 -0.04 1.46 0.22 1wytD1 LYS 357 HD2 -0.24 0.01 -0.08 -0.04 1.69 1.35 1wytD1 LYS 357 HD3 -0.20 -0.02 -0.05 -0.04 1.68 1.37 1wytD1 LYS 357 HE2 -0.17 -0.03 -0.01 -0.04 2.99 2.73 1wytD1 LYS 357 HE3 -0.25 0.00 -0.01 -0.04 2.99 2.70 1wytD1 GLU 358 H -0.22 0.51 -0.14 -0.55 8.60 8.20 1wytD1 GLU 358 HA -0.15 0.02 0.37 -0.75 4.29 3.78 1wytD1 GLU 358 HB2 -0.27 0.14 0.16 -0.04 2.09 2.08 1wytD1 GLU 358 HB3 -0.15 -0.06 0.01 -0.04 1.99 1.74 1wytD1 GLU 358 HG2 -0.13 0.30 0.11 -0.04 2.34 2.59 1wytD1 GLU 358 HG3 -0.09 -0.07 0.02 -0.04 2.34 2.16 1wytD1 LEU 359 H -0.25 0.41 -0.18 -0.55 8.37 7.80 1wytD1 LEU 359 HA -0.14 0.00 0.38 -0.75 4.35 3.84 1wytD1 LEU 359 HB2 -0.13 0.13 0.14 -0.04 1.64 1.74 1wytD1 LEU 359 HB3 -0.09 -0.05 -0.02 -0.04 1.64 1.44 1wytD1 LEU 359 HG -0.18 -0.05 0.01 -0.04 1.64 1.38 1wytD1 LEU 359 HD13 -0.73 0.14 0.03 -0.04 0.93 0.33 1wytD1 LEU 359 HD23 -0.07 -0.02 -0.10 -0.04 0.89 0.66 1wytD1 LEU 360 H -0.08 0.50 -0.22 -0.55 8.37 8.03 1wytD1 LEU 360 HA -0.02 0.02 0.48 -0.75 4.35 4.07 1wytD1 LEU 360 HB2 -0.01 0.13 0.10 -0.04 1.64 1.82 1wytD1 LEU 360 HB3 -0.09 -0.07 -0.03 -0.04 1.64 1.42 1wytD1 LEU 360 HG 0.08 0.22 0.07 -0.04 1.64 1.97 1wytD1 LEU 360 HD13 0.20 -0.02 -0.08 -0.04 0.93 0.98 1wytD1 LEU 360 HD23 -0.30 -0.02 -0.04 -0.04 0.89 0.49 1wytD1 LYS 361 H -0.07 0.57 -0.13 -0.55 8.42 8.24 1wytD1 LYS 361 HA 0.03 0.30 0.38 -0.75 4.32 4.27 1wytD1 LYS 361 HB2 -0.08 0.11 0.12 -0.04 1.87 1.98 1wytD1 LYS 361 HB3 -0.04 -0.09 0.06 -0.04 1.79 1.68 1wytD1 LYS 361 HG2 -0.04 -0.05 0.02 -0.04 1.46 1.34 1wytD1 LYS 361 HG3 -0.07 0.00 -0.03 -0.04 1.46 1.33 1wytD1 LYS 361 HD2 -0.14 -0.07 -0.09 -0.04 1.69 1.34 1wytD1 LYS 361 HD3 -0.16 0.05 -0.28 -0.04 1.68 1.25 1wytD1 LYS 361 HE2 -0.07 0.01 -0.01 -0.04 2.99 2.88 1wytD1 LYS 361 HE3 -0.06 -0.03 0.01 -0.04 2.99 2.86 1wytD1 GLU 362 H -0.03 0.29 -0.72 -0.55 8.60 7.59 1wytD1 GLU 362 HA -0.03 -0.01 0.42 -0.75 4.29 3.92 1wytD1 GLU 362 HB2 -0.04 0.43 0.20 -0.04 2.09 2.65 1wytD1 GLU 362 HB3 -0.03 -0.09 -0.03 -0.04 1.99 1.79 1wytD1 GLU 362 HG2 -0.05 -0.09 0.03 -0.04 2.34 2.19 1wytD1 GLU 362 HG3 -0.07 0.18 0.06 -0.04 2.34 2.46 1wytD1 LYS 363 H 0.04 0.35 -0.08 -0.55 8.42 8.17 1wytD1 LYS 363 HA -0.04 0.11 0.65 -0.75 4.32 4.29 1wytD1 LYS 363 HB2 0.16 0.06 0.12 -0.04 1.87 2.17 1wytD1 LYS 363 HB3 -0.04 0.00 0.21 -0.04 1.79 1.92 1wytD1 LYS 363 HG2 -0.00 -0.09 0.09 -0.04 1.46 1.41 1wytD1 LYS 363 HG3 -0.03 0.00 0.03 -0.04 1.46 1.42 1wytD1 LYS 363 HD2 -0.02 -0.15 -0.17 -0.04 1.69 1.31 1wytD1 LYS 363 HD3 -0.00 0.14 0.06 -0.04 1.68 1.84 1wytD1 LYS 363 HE2 -0.04 -0.02 -0.05 -0.04 2.99 2.85 1wytD1 LYS 363 HE3 -0.04 -0.01 -0.05 -0.04 2.99 2.85 1wytD1 GLY 364 H -0.02 0.36 -0.66 -0.55 8.43 7.56 1wytD1 GLY 364 HA2 -0.06 -0.01 0.26 -0.51 4.01 3.69 1wytD1 GLY 364 HA3 -0.14 0.12 0.76 -0.51 4.01 4.23 1wytD1 TYR 365 H 0.03 0.18 -0.25 -0.55 8.29 7.71 1wytD1 TYR 365 HA -0.03 0.09 0.43 -0.75 4.56 4.29 1wytD1 TYR 365 HB2 -0.02 0.04 -0.23 -0.04 3.06 2.81 1wytD1 TYR 365 HB3 0.02 -0.03 -0.13 -0.04 2.98 2.80 1wytD1 TYR 365 HD2 -0.05 0.09 -0.14 -0.04 7.15 7.01 1wytD1 TYR 365 HE2 -0.12 -0.02 -0.16 -0.04 6.85 6.51 1wytD1 ARG 366 H 0.07 0.57 0.28 -0.55 8.46 8.82 1wytD1 ARG 366 HA 0.02 0.16 0.87 -0.75 4.34 4.64 1wytD1 ARG 366 HB2 0.02 -0.03 0.05 -0.04 1.90 1.90 1wytD1 ARG 366 HB3 -0.00 -0.07 -0.01 -0.04 1.80 1.68 1wytD1 ARG 366 HG2 -0.02 0.01 -0.07 -0.04 1.67 1.55 1wytD1 ARG 366 HG3 -0.02 0.23 -0.04 -0.04 1.67 1.80 1wytD1 ARG 366 HD2 -0.01 -0.06 -0.01 -0.04 3.22 3.10 1wytD1 ARG 366 HD3 -0.02 -0.07 0.04 -0.04 3.22 3.13 1wytD1 VAL 367 H 0.01 0.20 0.05 -0.55 8.24 7.95 1wytD1 VAL 367 HA 0.08 0.34 1.00 -0.75 4.13 4.79 1wytD1 VAL 367 HB -0.01 -0.03 0.14 -0.04 2.12 2.18 1wytD1 VAL 367 HG13 0.07 0.00 -0.20 -0.04 0.97 0.81 1wytD1 VAL 367 HG23 -0.02 0.02 -0.20 -0.04 0.95 0.70 1wytD1 PRO 368 HA -0.16 0.03 0.40 -0.51 4.44 4.21 1wytD1 PRO 368 HB2 -0.52 0.01 -0.04 -0.04 2.28 1.68 1wytD1 PRO 368 HB3 -0.16 0.00 0.06 -0.04 2.02 1.89 1wytD1 PRO 368 HG2 0.15 -0.03 0.05 -0.04 2.03 2.17 1wytD1 PRO 368 HG3 0.05 0.03 -0.03 -0.04 2.03 2.03 1wytD1 PRO 368 HD2 0.07 0.38 0.25 -0.04 3.68 4.34 1wytD1 PRO 368 HD3 0.01 0.10 -0.11 -0.04 3.65 3.61 1wytD1 TYR 369 H 0.17 0.18 -0.21 -0.55 8.29 7.88 1wytD1 TYR 369 HA 0.01 0.24 0.95 -0.75 4.56 5.00 1wytD1 TYR 369 HB2 0.02 -0.06 0.19 -0.04 3.06 3.18 1wytD1 TYR 369 HB3 0.02 0.14 -0.04 -0.04 2.98 3.05 1wytD1 TYR 369 HD2 0.01 0.05 -0.25 -0.04 7.15 6.92 1wytD1 TYR 369 HE2 -0.00 0.02 -0.11 -0.04 6.85 6.71 1wytD1 ASP 370 H 0.04 0.25 -0.10 -0.55 8.40 8.04 1wytD1 ASP 370 HA 0.07 0.26 1.34 -0.75 4.63 5.55 1wytD1 ASP 370 HB2 -0.02 0.02 0.08 -0.04 2.71 2.76 1wytD1 ASP 370 HB3 0.01 -0.02 -0.07 -0.04 2.70 2.57 1wytD1 GLY 371 H 0.07 0.15 -0.14 -0.55 8.43 7.97 1wytD1 GLY 371 HA2 0.03 0.13 0.65 -0.51 4.01 4.30 1wytD1 GLY 371 HA3 0.05 -0.02 0.31 -0.51 4.01 3.84 1wytD1 PRO 372 HA 0.00 0.07 0.54 -0.51 4.44 4.54 1wytD1 PRO 372 HB2 -0.01 0.08 0.09 -0.04 2.28 2.41 1wytD1 PRO 372 HB3 -0.01 0.01 0.13 -0.04 2.02 2.11 1wytD1 PRO 372 HG2 0.04 -0.03 0.18 -0.04 2.03 2.17 1wytD1 PRO 372 HG3 0.01 0.01 0.11 -0.04 2.03 2.12 1wytD1 PRO 372 HD2 0.04 0.02 0.20 -0.04 3.68 3.90 1wytD1 PRO 372 HD3 0.02 0.12 0.17 -0.04 3.65 3.91 1wytD1 SER 373 H 0.01 0.12 0.24 -0.55 8.46 8.28 1wytD1 SER 373 HA 0.08 0.06 0.41 -0.75 4.49 4.28 1wytD1 SER 373 HB2 0.02 -0.09 0.09 -0.04 3.95 3.93 1wytD1 SER 373 HB3 0.11 0.12 -0.02 -0.04 3.93 4.10 1wytD1 MET 374 H 0.11 0.35 0.29 -0.55 8.47 8.67 1wytD1 MET 374 HA 0.06 0.20 0.93 -0.75 4.52 4.95 1wytD1 MET 374 HB2 0.27 -0.04 0.27 -0.04 2.15 2.61 1wytD1 MET 374 HB3 0.18 -0.04 0.24 -0.04 2.03 2.36 1wytD1 MET 374 HG2 0.15 0.13 0.10 -0.04 2.63 2.97 1wytD1 MET 374 HG3 0.22 -0.16 -0.02 -0.04 2.56 2.56 1wytD1 MET 374 HE3 -0.02 -0.00 -0.00 -0.04 2.10 2.04 1wytD1 HIS 375 H 0.49 0.07 0.19 -0.55 8.41 8.61 1wytD1 HIS 375 HA 0.04 0.22 0.30 -0.75 4.63 4.44 1wytD1 HIS 375 HB2 0.02 -0.04 0.05 -0.04 3.26 3.25 1wytD1 HIS 375 HB3 0.03 -0.01 0.07 -0.04 3.20 3.24 1wytD1 HIS 375 HD2 -0.01 -0.03 -0.06 -0.04 6.97 6.82 1wytD1 HIS 375 HE1 0.03 0.06 -0.13 -0.04 7.75 7.67 1wytD1 GLU 376 H -0.17 0.10 -0.15 -0.55 8.60 7.83 1wytD1 GLU 376 HA -0.14 0.31 0.76 -0.75 4.29 4.48 1wytD1 GLU 376 HB2 -0.30 0.10 -0.11 -0.04 2.09 1.74 1wytD1 GLU 376 HB3 -0.51 -0.09 -0.28 -0.04 1.99 1.07 1wytD1 GLU 376 HG2 -0.69 -0.15 -0.17 -0.04 2.34 1.30 1wytD1 GLU 376 HG3 -0.19 0.12 -0.46 -0.04 2.34 1.76 1wytD1 PHE 377 H -0.40 0.47 0.32 -0.55 8.34 8.18 1wytD1 PHE 377 HA -0.02 0.25 0.52 -0.75 4.62 4.62 1wytD1 PHE 377 HB2 0.01 0.01 0.09 -0.04 3.15 3.22 1wytD1 PHE 377 HB3 -0.01 0.07 -0.13 -0.04 3.06 2.95 1wytD1 PHE 377 HD2 -0.00 -0.01 -0.35 -0.04 7.28 6.87 1wytD1 PHE 377 HE2 -0.00 0.02 -0.10 -0.04 7.38 7.27 1wytD1 PHE 377 HZ 0.01 0.03 -0.25 -0.04 7.32 7.07 1wytD1 VAL 378 H 0.21 0.24 0.18 -0.55 8.24 8.32 1wytD1 VAL 378 HA -0.01 0.35 1.22 -0.75 4.13 4.94 1wytD1 VAL 378 HB 0.09 -0.07 0.19 -0.04 2.12 2.29 1wytD1 VAL 378 HG13 0.02 -0.00 -0.18 -0.04 0.97 0.77 1wytD1 VAL 378 HG23 -0.02 -0.03 -0.03 -0.04 0.95 0.83 1wytD1 ALA 379 H 0.08 0.64 0.36 -0.55 8.40 8.94 1wytD1 ALA 379 HA 0.15 0.31 1.06 -0.75 4.34 5.11 1wytD1 ALA 379 HB3 0.26 -0.02 -0.05 -0.04 1.41 1.55 1wytD1 GLN 380 H 0.13 0.54 0.38 -0.55 8.47 8.98 1wytD1 GLN 380 HA 0.07 0.30 0.85 -0.75 4.36 4.83 1wytD1 GLN 380 HB2 0.05 -0.10 0.06 -0.04 2.15 2.12 1wytD1 GLN 380 HB3 0.04 0.07 0.06 -0.04 2.02 2.16 1wytD1 GLN 380 HG2 0.04 0.23 -0.19 -0.04 2.40 2.44 1wytD1 GLN 380 HG3 0.05 -0.09 -0.39 -0.04 2.39 1.93 1wytD1 GLN 380 HE21 0.01 -0.12 -0.01 -0.04 6.97 6.82 1wytD1 GLN 380 HE22 0.03 0.34 -0.01 -0.04 7.69 8.01 1wytD1 PRO 381 HA -0.21 0.09 0.50 -0.51 4.44 4.30 1wytD1 PRO 381 HB2 0.00 0.10 -0.03 -0.04 2.28 2.31 1wytD1 PRO 381 HB3 0.09 -0.03 -0.02 -0.04 2.02 2.02 1wytD1 PRO 381 HG2 0.09 0.16 -0.04 -0.04 2.03 2.20 1wytD1 PRO 381 HG3 0.09 -0.19 -0.25 -0.04 2.03 1.64 1wytD1 PRO 381 HD2 0.05 0.15 0.28 -0.04 3.68 4.12 1wytD1 PRO 381 HD3 0.08 0.12 0.10 -0.04 3.65 3.91 1wytD1 PRO 382 HA -0.04 0.08 0.52 -0.51 4.44 4.48 1wytD1 PRO 382 HB2 0.03 0.03 0.04 -0.04 2.28 2.33 1wytD1 PRO 382 HB3 -0.13 0.12 0.07 -0.04 2.02 2.04 1wytD1 PRO 382 HG2 -0.25 -0.02 -0.00 -0.04 2.03 1.72 1wytD1 PRO 382 HG3 -0.42 0.15 0.05 -0.04 2.03 1.77 1wytD1 PRO 382 HD2 -0.74 0.02 0.13 -0.04 3.68 3.05 1wytD1 PRO 382 HD3 -0.81 0.13 -0.10 -0.04 3.65 2.82 1wytD1 GLU 383 H 0.03 0.08 0.15 -0.55 8.60 8.32 1wytD1 GLU 383 HA 0.05 0.01 0.42 -0.75 4.29 4.01 1wytD1 GLU 383 HB2 0.01 0.02 0.15 -0.04 2.09 2.23 1wytD1 GLU 383 HB3 0.02 0.00 0.14 -0.04 1.99 2.11 1wytD1 GLU 383 HG2 -0.00 0.01 -0.17 -0.04 2.34 2.13 1wytD1 GLU 383 HG3 0.01 -0.04 0.04 -0.04 2.34 2.30 1wytD1 GLY 384 H 0.02 0.11 0.16 -0.55 8.43 8.16 1wytD1 GLY 384 HA2 -0.10 -0.07 0.34 -0.51 4.01 3.67 1wytD1 GLY 384 HA3 -0.19 0.21 0.81 -0.51 4.01 4.33 1wytD1 PHE 385 H 0.20 0.50 -0.09 -0.55 8.34 8.40 1wytD1 PHE 385 HA 0.02 0.14 0.95 -0.75 4.62 4.98 1wytD1 PHE 385 HB2 -0.04 0.10 -0.03 -0.04 3.15 3.13 1wytD1 PHE 385 HB3 0.01 -0.05 -0.03 -0.04 3.06 2.95 1wytD1 PHE 385 HD2 -0.02 0.07 -0.16 -0.04 7.28 7.12 1wytD1 PHE 385 HE2 -0.03 0.06 -0.03 -0.04 7.38 7.34 1wytD1 PHE 385 HZ -0.03 0.13 0.05 -0.04 7.32 7.42 1wytD1 ARG 386 H 0.17 0.17 0.15 -0.55 8.46 8.40 1wytD1 ARG 386 HA 0.13 0.21 0.93 -0.75 4.34 4.86 1wytD1 ARG 386 HB2 0.11 -0.00 0.15 -0.04 1.90 2.12 1wytD1 ARG 386 HB3 0.17 -0.12 0.08 -0.04 1.80 1.90 1wytD1 ARG 386 HG2 0.10 0.00 0.02 -0.04 1.67 1.75 1wytD1 ARG 386 HG3 0.08 0.07 -0.25 -0.04 1.67 1.52 1wytD1 ARG 386 HD2 0.03 0.03 -0.03 -0.04 3.22 3.21 1wytD1 ARG 386 HD3 0.04 0.05 -0.01 -0.04 3.22 3.26 1wytD1 ALA 387 H 0.05 0.20 0.19 -0.55 8.40 8.30 1wytD1 ALA 387 HA 0.01 0.14 0.36 -0.75 4.34 4.09 1wytD1 ALA 387 HB3 -0.43 0.07 0.06 -0.04 1.41 1.07 1wytD1 LEU 388 H 0.25 0.03 -0.22 -0.55 8.37 7.87 1wytD1 LEU 388 HA 0.17 0.11 0.36 -0.75 4.35 4.23 1wytD1 LEU 388 HB2 0.29 0.00 0.08 -0.04 1.64 1.97 1wytD1 LEU 388 HB3 0.17 -0.08 0.07 -0.04 1.64 1.76 1wytD1 LEU 388 HG 0.06 0.08 -0.35 -0.04 1.64 1.40 1wytD1 LEU 388 HD13 0.08 0.01 0.02 -0.04 0.93 0.99 1wytD1 LEU 388 HD23 0.04 0.00 -0.01 -0.04 0.89 0.88 1wytD1 ASP 389 H 0.12 0.08 -0.16 -0.55 8.40 7.89 1wytD1 ASP 389 HA 0.06 0.17 0.44 -0.75 4.63 4.55 1wytD1 ASP 389 HB2 0.15 0.00 0.09 -0.04 2.71 2.90 1wytD1 ASP 389 HB3 0.13 0.05 -0.13 -0.04 2.70 2.71 1wytD1 LEU 390 H 0.11 0.38 -0.15 -0.55 8.37 8.17 1wytD1 LEU 390 HA 0.13 0.07 0.46 -0.75 4.35 4.26 1wytD1 LEU 390 HB2 0.08 0.07 0.09 -0.04 1.64 1.84 1wytD1 LEU 390 HB3 0.07 0.01 -0.00 -0.04 1.64 1.68 1wytD1 LEU 390 HG 0.15 0.01 -0.04 -0.04 1.64 1.72 1wytD1 LEU 390 HD13 0.12 0.00 -0.09 -0.04 0.93 0.92 1wytD1 LEU 390 HD23 0.03 0.02 -0.09 -0.04 0.89 0.82 1wytD1 ALA 391 H 0.05 0.54 -0.18 -0.55 8.40 8.26 1wytD1 ALA 391 HA 0.01 -0.00 0.38 -0.75 4.34 3.98 1wytD1 ALA 391 HB3 0.01 0.05 0.11 -0.04 1.41 1.53 1wytD1 LYS 392 H 0.03 0.46 -0.14 -0.55 8.42 8.21 1wytD1 LYS 392 HA -0.03 0.01 0.42 -0.75 4.32 3.96 1wytD1 LYS 392 HB2 -0.03 0.12 0.07 -0.04 1.87 1.99 1wytD1 LYS 392 HB3 -0.10 0.08 -0.35 -0.04 1.79 1.38 1wytD1 LYS 392 HG2 0.00 0.18 0.07 -0.04 1.46 1.68 1wytD1 LYS 392 HG3 -0.04 0.03 0.03 -0.04 1.46 1.43 1wytD1 LYS 392 HD2 -0.06 0.02 0.04 -0.04 1.69 1.65 1wytD1 LYS 392 HD3 -0.03 -0.05 -0.08 -0.04 1.68 1.47 1wytD1 LYS 392 HE2 0.01 -0.03 0.00 -0.04 2.99 2.93 1wytD1 LYS 392 HE3 -0.02 -0.03 0.02 -0.04 2.99 2.92 1wytD1 GLY 393 H 0.09 0.37 -0.43 -0.55 8.43 7.91 1wytD1 GLY 393 HA2 0.23 -0.02 0.49 -0.51 4.01 4.20 1wytD1 GLY 393 HA3 0.29 0.06 0.32 -0.51 4.01 4.18 1wytD1 LEU 394 H 0.09 0.58 -0.12 -0.55 8.37 8.36 1wytD1 LEU 394 HA 0.16 -0.02 0.29 -0.75 4.35 4.03 1wytD1 LEU 394 HB2 0.06 0.18 0.11 -0.04 1.64 1.95 1wytD1 LEU 394 HB3 0.14 0.02 -0.36 -0.04 1.64 1.40 1wytD1 LEU 394 HG 0.15 -0.04 -0.22 -0.04 1.64 1.49 1wytD1 LEU 394 HD13 -0.12 -0.01 -0.13 -0.04 0.93 0.64 1wytD1 LEU 394 HD23 -0.00 0.01 -0.14 -0.04 0.89 0.72 1wytD1 LEU 395 H 0.03 0.35 -0.29 -0.55 8.37 7.92 1wytD1 LEU 395 HA 0.01 0.24 0.42 -0.75 4.35 4.27 1wytD1 LEU 395 HB2 -0.02 0.19 0.17 -0.04 1.64 1.93 1wytD1 LEU 395 HB3 -0.02 -0.08 -0.01 -0.04 1.64 1.49 1wytD1 LEU 395 HG -0.06 -0.03 0.05 -0.04 1.64 1.55 1wytD1 LEU 395 HD13 -0.15 0.12 0.09 -0.04 0.93 0.95 1wytD1 LEU 395 HD23 -0.06 -0.02 0.02 -0.04 0.89 0.78 1wytD1 GLU 396 H 0.08 0.37 -0.20 -0.55 8.60 8.30 1wytD1 GLU 396 HA 0.08 -0.08 0.48 -0.75 4.29 4.01 1wytD1 GLU 396 HB2 0.03 -0.13 0.26 -0.04 2.09 2.21 1wytD1 GLU 396 HB3 0.31 0.27 0.20 -0.04 1.99 2.73 1wytD1 GLU 396 HG2 0.43 0.02 0.05 -0.04 2.34 2.80 1wytD1 GLU 396 HG3 0.37 0.08 -0.10 -0.04 2.34 2.64 1wytD1 LEU 397 H 0.19 0.40 -0.27 -0.55 8.37 8.14 1wytD1 LEU 397 HA 0.14 0.05 0.58 -0.75 4.35 4.37 1wytD1 LEU 397 HB2 0.24 0.10 0.13 -0.04 1.64 2.06 1wytD1 LEU 397 HB3 0.33 -0.06 0.11 -0.04 1.64 1.98 1wytD1 LEU 397 HG 0.14 -0.05 0.06 -0.04 1.64 1.74 1wytD1 LEU 397 HD13 0.20 0.01 -0.09 -0.04 0.93 1.02 1wytD1 LEU 397 HD23 0.09 -0.02 -0.04 -0.04 0.89 0.88 1wytD1 GLY 398 H 0.05 0.43 -0.47 -0.55 8.43 7.90 1wytD1 GLY 398 HA2 -0.07 0.02 0.29 -0.51 4.01 3.75 1wytD1 GLY 398 HA3 -0.19 0.03 0.59 -0.51 4.01 3.93 1wytD1 PHE 399 H 0.17 0.50 -0.11 -0.55 8.34 8.34 1wytD1 PHE 399 HA 0.11 0.13 0.87 -0.75 4.62 4.98 1wytD1 PHE 399 HB2 0.14 -0.02 -0.09 -0.04 3.15 3.14 1wytD1 PHE 399 HB3 0.32 0.01 -0.01 -0.04 3.06 3.34 1wytD1 PHE 399 HD2 0.26 -0.00 -0.05 -0.04 7.28 7.44 1wytD1 PHE 399 HE2 0.12 -0.03 -0.03 -0.04 7.38 7.39 1wytD1 PHE 399 HZ 0.08 -0.10 -0.15 -0.04 7.32 7.11 1wytD1 HIS 400 H 0.26 0.32 0.15 -0.55 8.41 8.60 1wytD1 HIS 400 HA -0.04 0.17 0.82 -0.75 4.63 4.82 1wytD1 HIS 400 HB2 -0.46 -0.06 -0.13 -0.04 3.26 2.58 1wytD1 HIS 400 HB3 -0.47 0.09 0.13 -0.04 3.20 2.90 1wytD1 HIS 400 HD2 -0.24 -0.02 -0.07 -0.04 6.97 6.60 1wytD1 HIS 400 HE1 0.09 -0.06 -0.10 -0.04 7.75 7.64 1wytD1 PRO 401 HA 0.14 0.04 0.36 -0.51 4.44 4.47 1wytD1 PRO 401 HB2 -0.01 0.09 0.03 -0.04 2.28 2.35 1wytD1 PRO 401 HB3 -0.01 -0.04 0.13 -0.04 2.02 2.05 1wytD1 PRO 401 HG2 -0.23 0.04 -0.03 -0.04 2.03 1.78 1wytD1 PRO 401 HG3 -0.16 -0.01 0.03 -0.04 2.03 1.84 1wytD1 PRO 401 HD2 -1.03 0.06 0.17 -0.04 3.68 2.84 1wytD1 PRO 401 HD3 -0.20 0.20 0.12 -0.04 3.65 3.73 1wytD1 PRO 402 HA -0.08 0.12 0.21 -0.51 4.44 4.18 1wytD1 PRO 402 HB2 -0.11 0.25 -0.05 -0.04 2.28 2.33 1wytD1 PRO 402 HB3 -0.14 -0.01 0.05 -0.04 2.02 1.88 1wytD1 PRO 402 HG2 -0.03 0.04 -0.25 -0.04 2.03 1.75 1wytD1 PRO 402 HG3 -0.01 0.00 -0.11 -0.04 2.03 1.87 1wytD1 PRO 402 HD2 0.05 0.04 0.09 -0.04 3.68 3.82 1wytD1 PRO 402 HD3 0.21 0.13 0.06 -0.04 3.65 4.01 1wytD1 THR 403 H -0.04 0.31 0.42 -0.55 8.28 8.42 1wytD1 THR 403 HA 0.05 0.09 0.57 -0.75 4.39 4.34 1wytD1 THR 403 HB 0.05 -0.04 0.28 -0.04 4.32 4.56 1wytD1 THR 403 HG23 0.12 -0.01 -0.14 -0.04 1.22 1.16 1wytD1 VAL 404 H 0.07 0.16 0.17 -0.55 8.24 8.09 1wytD1 VAL 404 HA -0.08 0.40 1.09 -0.75 4.13 4.78 1wytD1 VAL 404 HB -0.35 -0.09 -0.00 -0.04 2.12 1.64 1wytD1 VAL 404 HG13 -0.04 0.08 -0.16 -0.04 0.97 0.80 1wytD1 VAL 404 HG23 0.16 -0.01 -0.02 -0.04 0.95 1.04 1wytD1 TYR 405 H -0.29 0.64 0.20 -0.55 8.29 8.29 1wytD1 TYR 405 HA 0.06 -0.09 0.35 -0.75 4.56 4.12 1wytD1 TYR 405 HB2 0.07 0.23 -0.09 -0.04 3.06 3.23 1wytD1 TYR 405 HB3 0.06 -0.03 0.21 -0.04 2.98 3.18 1wytD1 TYR 405 HD2 0.04 0.04 -0.04 -0.04 7.15 7.15 1wytD1 TYR 405 HE2 0.04 -0.01 0.04 -0.04 6.85 6.88 1wytD1 PHE 406 H 0.13 0.27 -0.34 -0.55 8.34 7.84 1wytD1 PHE 406 HA 0.04 -0.04 0.36 -0.75 4.62 4.23 1wytD1 PHE 406 HB2 0.03 0.09 -0.23 -0.04 3.15 3.00 1wytD1 PHE 406 HB3 0.03 0.01 -0.18 -0.04 3.06 2.88 1wytD1 PHE 406 HD2 -0.01 0.04 -0.11 -0.04 7.28 7.16 1wytD1 PHE 406 HE2 -0.02 -0.01 0.01 -0.04 7.38 7.32 1wytD1 PHE 406 HZ 0.07 -0.06 -0.26 -0.04 7.32 7.03 1wytD1 PRO 407 HA -1.70 0.07 0.34 -0.51 4.44 2.64 1wytD1 PRO 407 HB2 -0.39 -0.08 0.06 -0.04 2.28 1.83 1wytD1 PRO 407 HB3 -0.87 0.18 0.10 -0.04 2.02 1.39 1wytD1 PRO 407 HG2 -0.19 -0.03 -0.06 -0.04 2.03 1.71 1wytD1 PRO 407 HG3 -0.25 0.01 -0.03 -0.04 2.03 1.73 1wytD1 PRO 407 HD2 -0.16 0.14 0.28 -0.04 3.68 3.89 1wytD1 PRO 407 HD3 -0.35 0.15 0.14 -0.04 3.65 3.56 1wytD1 LEU 408 H -0.14 0.18 0.13 -0.55 8.37 8.00 1wytD1 LEU 408 HA 0.03 0.22 0.44 -0.75 4.35 4.29 1wytD1 LEU 408 HB2 0.02 -0.00 0.11 -0.04 1.64 1.72 1wytD1 LEU 408 HB3 0.03 0.01 0.08 -0.04 1.64 1.72 1wytD1 LEU 408 HG 0.14 -0.04 0.10 -0.04 1.64 1.79 1wytD1 LEU 408 HD13 0.05 -0.00 0.04 -0.04 0.93 0.97 1wytD1 LEU 408 HD23 0.10 0.03 0.06 -0.04 0.89 1.04 1wytD1 ILE 409 H -0.09 0.05 -0.33 -0.55 8.25 7.32 1wytD1 ILE 409 HA 0.02 0.11 0.42 -0.75 4.18 3.98 1wytD1 ILE 409 HB 0.04 -0.00 0.08 -0.04 1.89 1.96 1wytD1 ILE 409 HG12 -0.12 -0.09 -0.06 -0.04 1.49 1.18 1wytD1 ILE 409 HG13 -0.01 0.08 -0.33 -0.04 1.21 0.91 1wytD1 ILE 409 HG23 -0.02 -0.02 -0.00 -0.04 0.93 0.85 1wytD1 ILE 409 HD13 -0.13 -0.01 -0.16 -0.04 0.88 0.55 1wytD1 VAL 410 H -0.01 0.32 -0.77 -0.55 8.24 7.23 1wytD1 VAL 410 HA 0.06 0.13 0.78 -0.75 4.13 4.35 1wytD1 VAL 410 HB 0.01 0.03 -0.06 -0.04 2.12 2.06 1wytD1 VAL 410 HG13 0.05 0.05 -0.24 -0.04 0.97 0.80 1wytD1 VAL 410 HG23 0.13 -0.03 -0.25 -0.04 0.95 0.76 1wytD1 LYS 411 H 0.04 0.13 0.00 -0.55 8.42 8.04 1wytD1 LYS 411 HA 0.09 0.04 0.47 -0.75 4.32 4.16 1wytD1 LYS 411 HB2 0.05 0.02 0.10 -0.04 1.87 1.99 1wytD1 LYS 411 HB3 0.07 -0.00 0.01 -0.04 1.79 1.83 1wytD1 LYS 411 HG2 0.06 -0.00 0.04 -0.04 1.46 1.52 1wytD1 LYS 411 HG3 0.04 0.03 -0.01 -0.04 1.46 1.48 1wytD1 LYS 411 HD2 0.03 0.00 0.00 -0.04 1.69 1.69 1wytD1 LYS 411 HD3 0.03 0.01 0.01 -0.04 1.68 1.69 1wytD1 LYS 411 HE2 0.05 0.01 0.00 -0.04 2.99 3.01 1wytD1 LYS 411 HE3 0.04 -0.01 0.02 -0.04 2.99 3.00 1wytD1 GLU 412 H 0.19 0.09 0.21 -0.55 8.60 8.55 1wytD1 GLU 412 HA -0.10 -0.09 0.42 -0.75 4.29 3.76 1wytD1 GLU 412 HB2 0.04 0.28 0.05 -0.04 2.09 2.41 1wytD1 GLU 412 HB3 0.01 -0.09 0.30 -0.04 1.99 2.16 1wytD1 GLU 412 HG2 0.10 -0.05 -0.14 -0.04 2.34 2.21 1wytD1 GLU 412 HG3 0.09 0.20 0.08 -0.04 2.34 2.67 1wytD1 ALA 413 H -0.01 0.09 -0.16 -0.55 8.40 7.77 1wytD1 ALA 413 HA -0.01 0.24 0.27 -0.75 4.34 4.08 1wytD1 ALA 413 HB3 -0.01 0.01 -0.15 -0.04 1.41 1.22 1wytD1 LEU 414 H -0.01 0.53 0.24 -0.55 8.37 8.59 1wytD1 LEU 414 HA -0.06 0.17 0.83 -0.75 4.35 4.53 1wytD1 LEU 414 HB2 0.02 -0.04 0.12 -0.04 1.64 1.70 1wytD1 LEU 414 HB3 -0.04 -0.03 0.01 -0.04 1.64 1.54 1wytD1 LEU 414 HG -0.02 0.19 -0.25 -0.04 1.64 1.52 1wytD1 LEU 414 HD13 0.12 -0.03 -0.23 -0.04 0.93 0.74 1wytD1 LEU 414 HD23 -0.04 -0.01 -0.03 -0.04 0.89 0.77 1wytD1 MET 415 H -0.03 0.80 0.22 -0.55 8.47 8.90 1wytD1 MET 415 HA -0.13 0.21 0.91 -0.75 4.52 4.76 1wytD1 MET 415 HB2 0.04 0.28 0.14 -0.04 2.15 2.57 1wytD1 MET 415 HB3 0.03 -0.12 0.28 -0.04 2.03 2.19 1wytD1 MET 415 HG2 -0.04 -0.22 -0.11 -0.04 2.63 2.22 1wytD1 MET 415 HG3 -0.03 0.09 -0.05 -0.04 2.56 2.53 1wytD1 MET 415 HE3 0.16 -0.02 -0.08 -0.04 2.10 2.12 1wytD1 VAL 416 H -0.52 0.73 0.40 -0.55 8.24 8.30 1wytD1 VAL 416 HA -0.29 0.31 1.05 -0.75 4.13 4.44 1wytD1 VAL 416 HB -1.45 -0.04 0.13 -0.04 2.12 0.72 1wytD1 VAL 416 HG13 -0.24 0.01 -0.12 -0.04 0.97 0.58 1wytD1 VAL 416 HG23 -0.29 0.05 -0.14 -0.04 0.95 0.53 1wytD1 GLU 417 H -0.22 0.50 -0.15 -0.55 8.60 8.18 1wytD1 GLU 417 HA -0.14 0.35 0.97 -0.75 4.29 4.72 1wytD1 GLU 417 HB2 -0.17 -0.13 -0.12 -0.04 2.09 1.63 1wytD1 GLU 417 HB3 -0.10 0.13 -0.25 -0.04 1.99 1.73 1wytD1 GLU 417 HG2 -0.00 -0.04 -0.24 -0.04 2.34 2.01 1wytD1 GLU 417 HG3 -0.01 0.32 0.01 -0.04 2.34 2.62 1wytD1 PRO 418 HA 0.09 0.11 0.60 -0.51 4.44 4.73 1wytD1 PRO 418 HB2 0.19 0.07 -0.04 -0.04 2.28 2.45 1wytD1 PRO 418 HB3 0.29 -0.00 -0.02 -0.04 2.02 2.25 1wytD1 PRO 418 HG2 0.10 0.07 -0.02 -0.04 2.03 2.14 1wytD1 PRO 418 HG3 0.15 0.07 -0.31 -0.04 2.03 1.89 1wytD1 PRO 418 HD2 0.02 0.30 0.21 -0.04 3.68 4.17 1wytD1 PRO 418 HD3 -0.01 0.10 -0.15 -0.04 3.65 3.55 1wytD1 THR 419 H 0.06 0.16 -0.08 -0.55 8.28 7.87 1wytD1 THR 419 HA 0.07 0.01 0.32 -0.75 4.39 4.03 1wytD1 THR 419 HB 0.05 -0.09 0.04 -0.04 4.32 4.28 1wytD1 THR 419 HG23 0.03 0.01 -0.62 -0.04 1.22 0.60 1wytD1 GLU 420 H 0.06 0.13 0.12 -0.55 8.60 8.37 1wytD1 GLU 420 HA 0.05 0.24 0.24 -0.75 4.29 4.06 1wytD1 GLU 420 HB2 0.05 -0.01 0.08 -0.04 2.09 2.17 1wytD1 GLU 420 HB3 0.06 0.16 0.13 -0.04 1.99 2.30 1wytD1 GLU 420 HG2 0.07 0.02 -0.27 -0.04 2.34 2.12 1wytD1 GLU 420 HG3 0.08 -0.02 0.02 -0.04 2.34 2.38 1wytD1 THR 421 H 0.07 0.03 -0.24 -0.55 8.28 7.60 1wytD1 THR 421 HA 0.05 0.18 0.63 -0.75 4.39 4.50 1wytD1 THR 421 HB 0.09 0.03 0.13 -0.04 4.32 4.53 1wytD1 THR 421 HG23 0.13 0.01 0.02 -0.04 1.22 1.34 1wytD1 GLU 422 H 0.05 0.29 -0.34 -0.55 8.60 8.05 1wytD1 GLU 422 HA -0.01 0.08 0.69 -0.75 4.29 4.29 1wytD1 GLU 422 HB2 0.01 0.08 -0.02 -0.04 2.09 2.13 1wytD1 GLU 422 HB3 -0.23 -0.07 -0.00 -0.04 1.99 1.64 1wytD1 GLU 422 HG2 0.18 -0.03 -0.01 -0.04 2.34 2.44 1wytD1 GLU 422 HG3 0.55 0.07 0.04 -0.04 2.34 2.96 1wytD1 ALA 423 H -0.08 0.11 0.15 -0.55 8.40 8.03 1wytD1 ALA 423 HA -0.06 0.23 0.64 -0.75 4.34 4.40 1wytD1 ALA 423 HB3 -0.05 0.01 0.09 -0.04 1.41 1.41 1wytD1 LYS 424 H -0.08 0.21 0.17 -0.55 8.42 8.17 1wytD1 LYS 424 HA -0.12 0.14 0.39 -0.75 4.32 3.97 1wytD1 LYS 424 HB2 -0.18 0.09 0.15 -0.04 1.87 1.89 1wytD1 LYS 424 HB3 -0.09 -0.06 0.17 -0.04 1.79 1.77 1wytD1 LYS 424 HG2 -0.06 -0.01 -0.20 -0.04 1.46 1.15 1wytD1 LYS 424 HG3 -0.32 0.03 0.00 -0.04 1.46 1.13 1wytD1 LYS 424 HD2 -0.28 0.03 0.02 -0.04 1.69 1.42 1wytD1 LYS 424 HD3 -0.11 -0.01 0.01 -0.04 1.68 1.52 1wytD1 LYS 424 HE2 -0.15 0.02 -0.02 -0.04 2.99 2.80 1wytD1 LYS 424 HE3 -0.09 0.01 -0.01 -0.04 2.99 2.86 1wytD1 GLU 425 H -0.04 0.12 -0.11 -0.55 8.60 8.03 1wytD1 GLU 425 HA 0.01 0.08 0.37 -0.75 4.29 4.01 1wytD1 GLU 425 HB2 0.01 0.06 0.07 -0.04 2.09 2.19 1wytD1 GLU 425 HB3 -0.01 0.01 0.09 -0.04 1.99 2.03 1wytD1 GLU 425 HG2 -0.02 0.03 -0.22 -0.04 2.34 2.09 1wytD1 GLU 425 HG3 -0.01 0.07 -0.07 -0.04 2.34 2.29 1wytD1 THR 426 H -0.07 0.28 -0.54 -0.55 8.28 7.41 1wytD1 THR 426 HA -0.02 0.12 0.59 -0.75 4.39 4.33 1wytD1 THR 426 HB -0.23 0.19 0.13 -0.04 4.32 4.37 1wytD1 THR 426 HG23 -0.47 0.02 -0.07 -0.04 1.22 0.65 1wytD1 LEU 427 H -0.10 0.44 -0.01 -0.55 8.37 8.15 1wytD1 LEU 427 HA -0.13 0.06 0.39 -0.75 4.35 3.92 1wytD1 LEU 427 HB2 0.14 0.11 0.14 -0.04 1.64 2.00 1wytD1 LEU 427 HB3 0.17 -0.02 0.01 -0.04 1.64 1.76 1wytD1 LEU 427 HG -0.08 0.10 -0.14 -0.04 1.64 1.48 1wytD1 LEU 427 HD13 0.09 0.00 -0.03 -0.04 0.93 0.95 1wytD1 LEU 427 HD23 -0.02 0.01 -0.07 -0.04 0.89 0.76 1wytD1 GLU 428 H 0.06 0.43 -0.18 -0.55 8.60 8.36 1wytD1 GLU 428 HA 0.05 0.05 0.41 -0.75 4.29 4.04 1wytD1 GLU 428 HB2 0.05 0.05 0.09 -0.04 2.09 2.24 1wytD1 GLU 428 HB3 0.04 -0.00 0.00 -0.04 1.99 1.99 1wytD1 GLU 428 HG2 0.15 0.00 -0.01 -0.04 2.34 2.45 1wytD1 GLU 428 HG3 0.23 0.11 0.03 -0.04 2.34 2.66 1wytD1 ALA 429 H 0.04 0.39 -0.27 -0.55 8.40 8.01 1wytD1 ALA 429 HA 0.06 0.00 0.40 -0.75 4.34 4.04 1wytD1 ALA 429 HB3 0.24 0.05 0.13 -0.04 1.41 1.79 1wytD1 PHE 430 H 0.02 0.40 -0.41 -0.55 8.34 7.80 1wytD1 PHE 430 HA -1.08 0.06 0.45 -0.75 4.62 3.31 1wytD1 PHE 430 HB2 -0.13 0.03 0.09 -0.04 3.15 3.10 1wytD1 PHE 430 HB3 -0.08 0.15 0.19 -0.04 3.06 3.27 1wytD1 PHE 430 HD2 -0.18 0.01 -0.07 -0.04 7.28 7.00 1wytD1 PHE 430 HE2 -0.07 0.03 -0.12 -0.04 7.38 7.18 1wytD1 PHE 430 HZ -0.12 -0.01 -0.08 -0.04 7.32 7.07 1wytD1 ALA 431 H 0.04 0.58 0.03 -0.55 8.40 8.50 1wytD1 ALA 431 HA -0.23 0.02 0.35 -0.75 4.34 3.72 1wytD1 ALA 431 HB3 -0.03 0.03 0.04 -0.04 1.41 1.41 1wytD1 GLU 432 H -0.09 0.60 -0.30 -0.55 8.60 8.26 1wytD1 GLU 432 HA -0.07 -0.01 0.37 -0.75 4.29 3.83 1wytD1 GLU 432 HB2 -0.03 0.13 0.16 -0.04 2.09 2.30 1wytD1 GLU 432 HB3 -0.02 -0.03 -0.03 -0.04 1.99 1.86 1wytD1 GLU 432 HG2 -0.02 -0.05 0.01 -0.04 2.34 2.24 1wytD1 GLU 432 HG3 -0.03 -0.04 0.01 -0.04 2.34 2.24 1wytD1 ALA 433 H -0.24 0.48 -0.19 -0.55 8.40 7.90 1wytD1 ALA 433 HA -0.05 0.00 0.48 -0.75 4.34 4.02 1wytD1 ALA 433 HB3 -0.13 0.04 0.11 -0.04 1.41 1.38 1wytD1 MET 434 H -0.43 0.61 -0.13 -0.55 8.47 7.96 1wytD1 MET 434 HA -0.21 -0.01 0.38 -0.75 4.52 3.92 1wytD1 MET 434 HB2 -0.39 0.17 0.18 -0.04 2.15 2.06 1wytD1 MET 434 HB3 -0.47 -0.06 -0.02 -0.04 2.03 1.45 1wytD1 MET 434 HG2 -1.24 0.15 -0.01 -0.04 2.63 1.50 1wytD1 MET 434 HG3 -0.89 -0.06 -0.08 -0.04 2.56 1.49 1wytD1 MET 434 HE3 -0.54 -0.01 -0.08 -0.04 2.10 1.43 1wytD1 GLY 435 H -0.11 0.49 -0.24 -0.55 8.43 8.03 1wytD1 GLY 435 HA2 0.01 0.07 0.52 -0.51 4.01 4.09 1wytD1 GLY 435 HA3 -0.04 0.04 0.31 -0.51 4.01 3.80 1wytD1 ALA 436 H -0.08 0.45 -0.15 -0.55 8.40 8.07 1wytD1 ALA 436 HA -0.08 0.02 0.44 -0.75 4.34 3.96 1wytD1 ALA 436 HB3 -0.08 0.02 0.11 -0.04 1.41 1.42 1wytD1 LEU 437 H -0.07 0.50 -0.23 -0.55 8.37 8.02 1wytD1 LEU 437 HA -0.09 0.01 0.43 -0.75 4.35 3.94 1wytD1 LEU 437 HB2 -0.01 0.16 0.08 -0.04 1.64 1.83 1wytD1 LEU 437 HB3 0.09 -0.08 0.02 -0.04 1.64 1.63 1wytD1 LEU 437 HG -0.00 0.27 0.04 -0.04 1.64 1.91 1wytD1 LEU 437 HD13 0.06 -0.02 -0.10 -0.04 0.93 0.83 1wytD1 LEU 437 HD23 0.18 -0.01 -0.04 -0.04 0.89 0.97 1wytD1 LEU 438 H -0.13 0.33 -0.39 -0.55 8.37 7.63 1wytD1 LEU 438 HA -0.39 0.02 0.44 -0.75 4.35 3.67 1wytD1 LEU 438 HB2 -0.22 0.20 0.11 -0.04 1.64 1.68 1wytD1 LEU 438 HB3 -0.44 -0.05 0.12 -0.04 1.64 1.23 1wytD1 LEU 438 HG -0.26 0.20 0.13 -0.04 1.64 1.66 1wytD1 LEU 438 HD13 -0.56 -0.04 0.07 -0.04 0.93 0.36 1wytD1 LEU 438 HD23 -1.18 -0.04 -0.01 -0.04 0.89 -0.38 1wytD1 LYS 439 H -0.08 0.36 -0.60 -0.55 8.42 7.54 1wytD1 LYS 439 HA -0.00 0.10 0.72 -0.75 4.32 4.39 1wytD1 LYS 439 HB2 -0.09 0.15 0.08 -0.04 1.87 1.98 1wytD1 LYS 439 HB3 -0.05 -0.11 0.13 -0.04 1.79 1.71 1wytD1 LYS 439 HG2 -0.04 -0.03 -0.06 -0.04 1.46 1.29 1wytD1 LYS 439 HG3 -0.07 0.17 -0.03 -0.04 1.46 1.49 1wytD1 LYS 439 HD2 -0.06 -0.01 0.00 -0.04 1.69 1.58 1wytD1 LYS 439 HD3 -0.05 -0.08 0.01 -0.04 1.68 1.52 1wytD1 LYS 439 HE2 -0.04 -0.02 -0.03 -0.04 2.99 2.86 1wytD1 LYS 439 HE3 -0.05 0.10 -0.06 -0.04 2.99 2.93 1wytD1 LYS 440 H -0.03 0.34 -0.32 -0.55 8.42 7.85 1wytD1 LYS 440 HA -0.16 0.06 0.63 -0.75 4.32 4.09 1wytD1 LYS 440 HB2 -0.10 0.20 0.20 -0.04 1.87 2.13 1wytD1 LYS 440 HB3 0.08 -0.06 -0.05 -0.04 1.79 1.72 1wytD1 LYS 440 HG2 -1.80 -0.04 -0.02 -0.04 1.46 -0.44 1wytD1 LYS 440 HG3 -0.94 -0.05 0.05 -0.04 1.46 0.47 1wytD1 LYS 440 HD2 -0.36 0.01 -0.13 -0.04 1.69 1.18 1wytD1 LYS 440 HD3 -0.46 0.03 -0.11 -0.04 1.68 1.10 1wytD1 LYS 440 HE2 -0.62 -0.04 -0.03 -0.04 2.99 2.25 1wytD1 LYS 440 HE3 -0.40 -0.01 -0.07 -0.04 2.99 2.47 1wytD1 PRO 441 HA 0.07 0.11 0.44 -0.51 4.44 4.55 1wytD1 PRO 441 HB2 0.11 -0.15 0.06 -0.04 2.28 2.26 1wytD1 PRO 441 HB3 0.06 0.10 0.14 -0.04 2.02 2.27 1wytD1 PRO 441 HG2 0.25 -0.12 0.11 -0.04 2.03 2.22 1wytD1 PRO 441 HG3 0.08 0.08 0.09 -0.04 2.03 2.24 1wytD1 PRO 441 HD2 -0.13 0.11 0.25 -0.04 3.68 3.87 1wytD1 PRO 441 HD3 -0.03 0.22 0.21 -0.04 3.65 4.01 1wytD1 LYS 442 H 0.06 0.17 0.19 -0.55 8.42 8.28 1wytD1 LYS 442 HA 0.10 0.16 0.41 -0.75 4.32 4.24 1wytD1 LYS 442 HB2 0.02 -0.05 0.18 -0.04 1.87 1.98 1wytD1 LYS 442 HB3 0.02 0.01 -0.01 -0.04 1.79 1.77 1wytD1 LYS 442 HG2 -0.07 -0.00 0.07 -0.04 1.46 1.42 1wytD1 LYS 442 HG3 -0.08 0.03 0.10 -0.04 1.46 1.48 1wytD1 LYS 442 HD2 -0.04 -0.08 0.11 -0.04 1.69 1.64 1wytD1 LYS 442 HD3 -0.19 0.05 0.05 -0.04 1.68 1.55 1wytD1 LYS 442 HE2 -0.20 0.01 0.00 -0.04 2.99 2.77 1wytD1 LYS 442 HE3 0.06 -0.10 -0.07 -0.04 2.99 2.84 1wytD1 GLU 443 H 0.10 0.06 -0.19 -0.55 8.60 8.03 1wytD1 GLU 443 HA 0.08 0.08 0.34 -0.75 4.29 4.03 1wytD1 GLU 443 HB2 0.07 -0.02 0.06 -0.04 2.09 2.16 1wytD1 GLU 443 HB3 0.11 -0.01 -0.00 -0.04 1.99 2.05 1wytD1 GLU 443 HG2 0.09 0.06 -0.17 -0.04 2.34 2.28 1wytD1 GLU 443 HG3 0.06 0.01 0.02 -0.04 2.34 2.39 1wytD1 TRP 444 H 0.33 0.17 -0.38 -0.55 7.97 7.54 1wytD1 TRP 444 HA 0.19 0.07 0.38 -0.75 4.62 4.51 1wytD1 TRP 444 HB2 0.05 -0.09 0.07 -0.04 3.23 3.22 1wytD1 TRP 444 HB3 0.08 0.15 0.04 -0.04 3.23 3.46 1wytD1 TRP 444 HD1 -0.10 -0.04 -0.01 -0.04 7.22 7.04 1wytD1 TRP 444 HE1 -0.18 -0.01 -0.02 -0.04 10.20 9.94 1wytD1 TRP 444 HE3 0.13 0.06 -0.39 -0.04 7.59 7.35 1wytD1 TRP 444 HZ2 0.11 -0.01 -0.03 -0.04 7.44 7.47 1wytD1 TRP 444 HZ3 0.10 -0.00 -0.01 -0.04 7.13 7.18 1wytD1 TRP 444 HH2 0.12 0.06 0.01 -0.04 7.19 7.34 1wytD1 LEU 445 H 0.43 0.44 -0.14 -0.55 8.37 8.55 1wytD1 LEU 445 HA 0.38 0.06 0.38 -0.75 4.35 4.42 1wytD1 LEU 445 HB2 0.31 0.13 0.08 -0.04 1.64 2.12 1wytD1 LEU 445 HB3 0.20 -0.06 -0.02 -0.04 1.64 1.72 1wytD1 LEU 445 HG 0.26 -0.06 -0.19 -0.04 1.64 1.61 1wytD1 LEU 445 HD13 0.48 -0.01 -0.00 -0.04 0.93 1.36 1wytD1 LEU 445 HD23 0.34 0.01 -0.07 -0.04 0.89 1.13 1wytD1 GLU 446 H 0.10 0.58 -0.09 -0.55 8.60 8.65 1wytD1 GLU 446 HA 0.01 0.00 0.47 -0.75 4.29 4.02 1wytD1 GLU 446 HB2 0.04 0.06 0.08 -0.04 2.09 2.23 1wytD1 GLU 446 HB3 0.01 -0.04 0.07 -0.04 1.99 1.98 1wytD1 GLU 446 HG2 0.02 -0.06 0.06 -0.04 2.34 2.32 1wytD1 GLU 446 HG3 0.05 -0.01 0.05 -0.04 2.34 2.38 1wytD1 ASN 447 H -0.08 0.29 -0.60 -0.55 8.53 7.59 1wytD1 ASN 447 HA -0.17 0.15 0.95 -0.75 4.76 4.94 1wytD1 ASN 447 HB2 0.03 0.09 0.08 -0.04 2.88 3.03 1wytD1 ASN 447 HB3 -0.09 -0.06 0.17 -0.04 2.79 2.78 1wytD1 ASN 447 HD21 0.03 -0.17 -0.02 -0.04 7.03 6.83 1wytD1 ASN 447 HD22 0.06 0.35 0.07 -0.04 7.74 8.17 1wytD1 ALA 448 H -0.35 0.25 -0.16 -0.55 8.40 7.60 1wytD1 ALA 448 HA -1.39 0.04 0.49 -0.75 4.34 2.73 1wytD1 ALA 448 HB3 -0.53 0.02 0.01 -0.04 1.41 0.87 1wytD1 PRO 449 HA -0.35 0.05 0.41 -0.51 4.44 4.03 1wytD1 PRO 449 HB2 -0.09 -0.17 0.09 -0.04 2.28 2.07 1wytD1 PRO 449 HB3 -0.09 0.09 0.14 -0.04 2.02 2.11 1wytD1 PRO 449 HG2 -0.15 0.02 -0.00 -0.04 2.03 1.86 1wytD1 PRO 449 HG3 -0.09 0.08 0.07 -0.04 2.03 2.05 1wytD1 PRO 449 HD2 -0.17 0.01 0.41 -0.04 3.68 3.89 1wytD1 PRO 449 HD3 -0.13 0.08 0.19 -0.04 3.65 3.75 1wytD1 TYR 450 H -0.02 -0.06 0.23 -0.55 8.29 7.89 1wytD1 TYR 450 HA -0.10 0.28 0.98 -0.75 4.56 4.96 1wytD1 TYR 450 HB2 -0.06 -0.05 0.10 -0.04 3.06 3.01 1wytD1 TYR 450 HB3 -0.06 0.01 0.03 -0.04 2.98 2.91 1wytD1 TYR 450 HD2 -0.31 -0.05 0.00 -0.04 7.15 6.76 1wytD1 TYR 450 HE2 -1.33 -0.02 -0.06 -0.04 6.85 5.40 1wytD1 SER 451 H 0.09 -0.03 0.20 -0.55 8.46 8.18 1wytD1 SER 451 HA 0.05 0.26 0.82 -0.75 4.49 4.86 1wytD1 SER 451 HB2 0.04 0.03 0.15 -0.04 3.95 4.13 1wytD1 SER 451 HB3 0.08 -0.05 0.06 -0.04 3.93 3.98 1wytD1 THR 452 H -0.01 -0.10 -0.21 -0.55 8.28 7.42 1wytD1 THR 452 HA -0.00 0.13 0.46 -0.75 4.39 4.22 1wytD1 THR 452 HB -0.02 0.02 0.08 -0.04 4.32 4.35 1wytD1 THR 452 HG23 -0.01 -0.03 -0.04 -0.04 1.22 1.09 1wytD1 PRO 453 HA -0.01 0.06 0.36 -0.51 4.44 4.35 1wytD1 PRO 453 HB2 -0.03 -0.00 -0.00 -0.04 2.28 2.20 1wytD1 PRO 453 HB3 -0.04 0.03 0.14 -0.04 2.02 2.11 1wytD1 PRO 453 HG2 -0.02 -0.01 0.07 -0.04 2.03 2.02 1wytD1 PRO 453 HG3 -0.04 0.10 0.09 -0.04 2.03 2.14 1wytD1 PRO 453 HD2 -0.02 0.04 0.20 -0.04 3.68 3.87 1wytD1 PRO 453 HD3 -0.02 0.15 0.19 -0.04 3.65 3.92 1wytD1 VAL 454 H -0.02 0.16 -0.45 -0.55 8.24 7.38 1wytD1 VAL 454 HA -0.01 0.11 0.65 -0.75 4.13 4.12 1wytD1 VAL 454 HB -0.01 -0.06 -0.16 -0.04 2.12 1.85 1wytD1 VAL 454 HG13 -0.02 0.03 -0.20 -0.04 0.97 0.74 1wytD1 VAL 454 HG23 0.01 -0.00 0.01 -0.04 0.95 0.93 1wytD1 ARG 455 H -0.03 0.06 0.01 -0.55 8.46 7.95 1wytD1 ARG 455 HA -0.09 0.15 0.66 -0.75 4.34 4.30 1wytD1 ARG 455 HB2 -0.07 -0.04 0.05 -0.04 1.90 1.80 1wytD1 ARG 455 HB3 -0.15 0.02 0.14 -0.04 1.80 1.77 1wytD1 ARG 455 HG2 -0.11 -0.01 -0.25 -0.04 1.67 1.26 1wytD1 ARG 455 HG3 -0.04 -0.02 -0.21 -0.04 1.67 1.35 1wytD1 ARG 455 HD2 -0.00 0.06 0.06 -0.04 3.22 3.29 1wytD1 ARG 455 HD3 -0.03 -0.10 0.03 -0.04 3.22 3.07 1wytD1 ARG 456 H -0.13 0.24 0.03 -0.55 8.46 8.04 1wytD1 ARG 456 HA -0.06 -0.02 0.36 -0.75 4.34 3.87 1wytD1 ARG 456 HB2 -0.08 -0.04 0.06 -0.04 1.90 1.81 1wytD1 ARG 456 HB3 -0.05 -0.04 0.01 -0.04 1.80 1.67 1wytD1 ARG 456 HG2 -0.09 -0.04 0.12 -0.04 1.67 1.62 1wytD1 ARG 456 HG3 -0.16 0.17 -0.04 -0.04 1.67 1.59 1wytD1 ARG 456 HD2 -0.07 -0.05 0.03 -0.04 3.22 3.09 1wytD1 ARG 456 HD3 -0.05 -0.15 0.04 -0.04 3.22 3.02 1wytD1 LEU 457 H -0.02 0.08 0.18 -0.55 8.37 8.06 1wytD1 LEU 457 HA -0.01 0.17 0.76 -0.75 4.35 4.51 1wytD1 LEU 457 HB2 -0.00 -0.05 0.04 -0.04 1.64 1.58 1wytD1 LEU 457 HB3 0.00 -0.02 -0.04 -0.04 1.64 1.53 1wytD1 LEU 457 HG -0.01 0.10 -0.03 -0.04 1.64 1.66 1wytD1 LEU 457 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.85 1wytD1 LEU 457 HD23 -0.01 0.02 -0.10 -0.04 0.89 0.76 1wytD1 ASP 458 H -0.00 0.21 0.11 -0.55 8.40 8.16 1wytD1 ASP 458 HA -0.00 0.08 0.52 -0.75 4.63 4.47 1wytD1 ASP 458 HB2 0.00 0.12 0.14 -0.04 2.71 2.93 1wytD1 ASP 458 HB3 0.01 0.04 0.22 -0.04 2.70 2.92 1wytD1 GLU 459 H -0.01 0.34 0.25 -0.55 8.60 8.63 1wytD1 GLU 459 HA 0.00 0.13 0.42 -0.75 4.29 4.08 1wytD1 GLU 459 HB2 -0.01 -0.02 0.11 -0.04 2.09 2.13 1wytD1 GLU 459 HB3 -0.01 0.02 0.02 -0.04 1.99 1.98 1wytD1 GLU 459 HG2 -0.00 0.00 -0.03 -0.04 2.34 2.27 1wytD1 GLU 459 HG3 -0.01 0.22 0.06 -0.04 2.34 2.57 1wytD1 LEU 460 H -0.00 0.10 -0.08 -0.55 8.37 7.84 1wytD1 LEU 460 HA -0.02 0.11 0.42 -0.75 4.35 4.11 1wytD1 LEU 460 HB2 -0.01 0.04 0.10 -0.04 1.64 1.73 1wytD1 LEU 460 HB3 0.00 -0.05 0.10 -0.04 1.64 1.65 1wytD1 LEU 460 HG -0.01 0.01 -0.30 -0.04 1.64 1.30 1wytD1 LEU 460 HD13 -0.03 0.01 0.01 -0.04 0.93 0.88 1wytD1 LEU 460 HD23 0.00 0.01 -0.02 -0.04 0.89 0.84 1wytD1 ARG 461 H 0.02 0.10 -0.18 -0.55 8.46 7.84 1wytD1 ARG 461 HA 0.10 0.03 0.32 -0.75 4.34 4.04 1wytD1 ARG 461 HB2 0.07 -0.05 0.08 -0.04 1.90 1.96 1wytD1 ARG 461 HB3 0.04 0.11 0.03 -0.04 1.80 1.94 1wytD1 ARG 461 HG2 0.13 0.07 -0.04 -0.04 1.67 1.79 1wytD1 ARG 461 HG3 0.11 -0.03 0.02 -0.04 1.67 1.74 1wytD1 ARG 461 HD2 0.03 0.02 -0.08 -0.04 3.22 3.16 1wytD1 ARG 461 HD3 0.03 0.05 -0.04 -0.04 3.22 3.22 1wytD1 ALA 462 H 0.01 0.22 -0.50 -0.55 8.40 7.58 1wytD1 ALA 462 HA 0.03 0.07 0.30 -0.75 4.34 3.98 1wytD1 ALA 462 HB3 0.01 0.03 0.04 -0.04 1.41 1.45 1wytD1 ASN 463 H -0.02 0.34 -0.27 -0.55 8.53 8.04 1wytD1 ASN 463 HA -0.02 0.13 0.73 -0.75 4.76 4.84 1wytD1 ASN 463 HB2 -0.03 0.04 0.17 -0.04 2.88 3.02 1wytD1 ASN 463 HB3 -0.03 -0.05 -0.01 -0.04 2.79 2.66 1wytD1 ASN 463 HD21 -0.01 -0.08 -0.04 -0.04 7.03 6.87 1wytD1 ASN 463 HD22 -0.01 0.20 -0.01 -0.04 7.74 7.88 1wytD1 LYS 464 H -0.10 0.55 0.10 -0.55 8.42 8.42 1wytD1 LYS 464 HA -0.16 0.10 0.65 -0.75 4.32 4.15 1wytD1 LYS 464 HB2 -0.32 -0.00 0.02 -0.04 1.87 1.53 1wytD1 LYS 464 HB3 -0.51 -0.03 0.02 -0.04 1.79 1.23 1wytD1 LYS 464 HG2 -0.10 0.00 0.01 -0.04 1.46 1.34 1wytD1 LYS 464 HG3 -0.12 -0.06 -0.01 -0.04 1.46 1.23 1wytD1 LYS 464 HD2 -0.11 -0.02 0.03 -0.04 1.69 1.54 1wytD1 LYS 464 HD3 -0.11 0.10 -0.03 -0.04 1.68 1.60 1wytD1 LYS 464 HE2 -0.05 -0.01 -0.05 -0.04 2.99 2.84 1wytD1 LYS 464 HE3 -0.05 -0.04 -0.01 -0.04 2.99 2.85 1wytD1 HIS 465 H -0.06 0.41 -0.22 -0.55 8.41 8.00 1wytD1 HIS 465 HA -0.01 0.15 0.79 -0.75 4.63 4.81 1wytD1 HIS 465 HB2 -0.01 0.05 0.18 -0.04 3.26 3.45 1wytD1 HIS 465 HB3 -0.01 -0.05 0.12 -0.04 3.20 3.22 1wytD1 HIS 465 HD2 -0.01 -0.08 -0.04 -0.04 6.97 6.80 1wytD1 HIS 465 HE1 -0.01 -0.03 -0.04 -0.04 7.75 7.63 1wytD1 PRO 466 HA 0.03 0.05 0.50 -0.51 4.44 4.51 1wytD1 PRO 466 HB2 0.01 -0.11 -0.05 -0.04 2.28 2.09 1wytD1 PRO 466 HB3 0.01 0.25 0.13 -0.04 2.02 2.36 1wytD1 PRO 466 HG2 0.02 -0.07 0.03 -0.04 2.03 1.97 1wytD1 PRO 466 HG3 0.00 0.04 0.00 -0.04 2.03 2.03 1wytD1 PRO 466 HD2 0.00 0.14 -0.30 -0.04 3.68 3.49 1wytD1 PRO 466 HD3 -0.02 0.24 -0.64 -0.04 3.65 3.18 1wytD1 LYS 467 H 0.02 0.25 0.10 -0.55 8.42 8.24 1wytD1 LYS 467 HA 0.01 0.09 0.82 -0.75 4.32 4.49 1wytD1 LYS 467 HB2 0.00 0.09 0.02 -0.04 1.87 1.94 1wytD1 LYS 467 HB3 0.00 -0.01 0.21 -0.04 1.79 1.96 1wytD1 LYS 467 HG2 -0.03 0.08 -0.03 -0.04 1.46 1.44 1wytD1 LYS 467 HG3 -0.04 -0.07 0.08 -0.04 1.46 1.40 1wytD1 LYS 467 HD2 -0.05 0.00 0.02 -0.04 1.69 1.63 1wytD1 LYS 467 HD3 -0.04 -0.02 0.02 -0.04 1.68 1.60 1wytD1 LYS 467 HE2 -0.16 0.11 0.08 -0.04 2.99 2.98 1wytD1 LYS 467 HE3 -0.14 -0.08 0.02 -0.04 2.99 2.75 1wytD1 LEU 468 H 0.01 0.18 -0.02 -0.55 8.37 8.00 1wytD1 LEU 468 HA 0.03 0.20 0.69 -0.75 4.35 4.51 1wytD1 LEU 468 HB2 0.02 -0.00 0.01 -0.04 1.64 1.63 1wytD1 LEU 468 HB3 0.03 -0.00 0.09 -0.04 1.64 1.71 1wytD1 LEU 468 HG 0.02 0.00 -0.01 -0.04 1.64 1.61 1wytD1 LEU 468 HD13 0.02 -0.02 -0.20 -0.04 0.93 0.70 1wytD1 LEU 468 HD23 0.02 0.01 -0.10 -0.04 0.89 0.78 1wytD1 THR 469 H 0.00 0.16 -0.11 -0.55 8.28 7.78 1wytD1 THR 469 HA 0.04 0.24 0.61 -0.75 4.39 4.53 1wytD1 THR 469 HB 0.05 -0.07 0.11 -0.04 4.32 4.37 1wytD1 THR 469 HG23 0.05 0.03 -0.27 -0.04 1.22 0.99 1wytD1 TYR 470 H -0.06 0.18 0.11 -0.55 8.29 7.97 1wytD1 TYR 470 HA -0.23 0.14 0.47 -0.75 4.56 4.19 1wytD1 TYR 470 HB2 -0.48 -0.00 0.12 -0.04 3.06 2.66 1wytD1 TYR 470 HB3 -1.24 0.02 0.08 -0.04 2.98 1.80 1wytD1 TYR 470 HD2 -1.24 0.03 -0.06 -0.04 7.15 5.84 1wytD1 TYR 470 HE2 -0.18 0.03 -0.03 -0.04 6.85 6.63 1wytD1 PHE 471 H -0.07 0.05 -0.22 -0.55 8.34 7.55 1wytD1 PHE 471 HA -0.19 0.21 0.71 -0.75 4.62 4.60 1wytD1 PHE 471 HB2 -0.06 -0.01 0.08 -0.04 3.15 3.12 1wytD1 PHE 471 HB3 -0.06 0.05 0.16 -0.04 3.06 3.17 1wytD1 PHE 471 HD2 -0.10 0.00 -0.00 -0.04 7.28 7.14 1wytD1 PHE 471 HE2 -0.12 0.10 -0.00 -0.04 7.38 7.31 1wytD1 PHE 471 HZ 0.02 0.04 -0.04 -0.04 7.32 7.29 1wytD1 ASP 472 H -0.10 0.33 -0.63 -0.55 8.40 7.45 1wytD1 ASP 472 HA 0.01 0.01 0.08 -0.75 4.63 3.98 1wytD1 ASP 472 HB2 -0.03 -0.06 0.07 -0.04 2.71 2.65 1wytD1 ASP 472 HB3 -0.06 0.07 0.03 -0.04 2.70 2.69