============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 47 rings ring int. center anis. iso. PHE 41 1.000 40.570 82.257 -19.595 -99.200 -91.000 PHE 44 1.000 47.339 76.374 -19.675 -99.200 -91.000 PHE 52 1.000 57.383 78.012 -6.240 -99.200 -91.000 PHE 53 1.000 62.151 81.368 -10.335 -99.200 -91.000 TRP 56 1.040 66.533 74.545 -6.076 -99.200 -91.000 TRP6 56 1.020 65.486 74.521 -8.196 -99.200 -91.000 HIS 57 0.900 70.738 81.821 -0.570 -99.200 -91.000 PHE 58 1.000 68.005 80.498 -8.286 -99.200 -91.000 PHE 67 1.000 65.317 78.651 -13.091 -99.200 -91.000 TYR 68 0.840 62.844 86.022 -12.536 -99.200 -91.000 PHE 81 1.000 50.395 84.395 -25.930 -99.200 -91.000 PHE 91 1.000 47.104 81.502 -22.941 -99.200 -91.000 TYR 95 0.840 54.522 86.147 -17.820 -99.200 -91.000 PHE 108 1.000 56.643 93.862 -10.814 -99.200 -91.000 TYR 124 0.840 47.489 89.918 -9.101 -99.200 -91.000 HIS 128 0.900 47.978 89.658 -0.427 -99.200 -91.000 HIS 132 0.900 62.657 81.250 3.840 -99.200 -91.000 TYR 135 0.840 70.429 78.413 3.310 -99.200 -91.000 TYR 138 0.840 63.638 75.262 9.467 -99.200 -91.000 PHE 141 1.000 59.910 72.499 0.776 -99.200 -91.000 HIS 143 0.900 57.290 80.066 -0.675 -99.200 -91.000 TYR 148 0.840 65.099 83.870 -5.250 -99.200 -91.000 PHE 149 1.000 58.956 85.849 -8.393 -99.200 -91.000 PHE 156 1.000 44.850 92.308 -4.646 -99.200 -91.000 TYR 159 0.840 42.947 93.304 -16.560 -99.200 -91.000 PHE 169 1.000 43.403 82.475 -7.429 -99.200 -91.000 TRP 176 1.040 46.921 86.822 1.821 -99.200 -91.000 TRP6 176 1.020 47.561 87.826 3.863 -99.200 -91.000 TRP 180 1.040 39.509 85.037 -2.739 -99.200 -91.000 TRP6 180 1.020 38.494 83.594 -4.319 -99.200 -91.000 TYR 195 0.840 46.903 75.273 -6.536 -99.200 -91.000 HIS 200 0.900 57.576 69.569 5.470 -99.200 -91.000 HIS 207 0.900 48.782 74.885 10.828 -99.200 -91.000 HIS 209 0.900 47.143 67.360 9.849 -99.200 -91.000 PHE 213 1.000 39.726 72.667 6.534 -99.200 -91.000 HIS 214 0.900 44.757 75.198 6.643 -99.200 -91.000 HIS 215 0.900 43.622 74.544 -3.401 -99.200 -91.000 TYR 224 0.840 28.376 81.913 1.073 -99.200 -91.000 TRP 229 1.040 30.274 81.068 -12.274 -99.200 -91.000 TRP6 229 1.020 29.588 78.804 -12.224 -99.200 -91.000 HIS 247 0.900 42.275 67.345 -3.402 -99.200 -91.000 HIS 284 0.900 18.174 87.664 -4.628 -99.200 -91.000 PHE 286 1.000 27.395 86.751 0.946 -99.200 -91.000 PHE 288 1.000 29.835 92.651 -2.525 -99.200 -91.000 HIS 291 0.900 21.654 92.906 2.395 -99.200 -91.000 HIS 296 0.900 30.193 101.069 11.440 -99.200 -91.000 TYR 297 0.840 32.639 96.685 5.917 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uf4A1 THR 1 HA -0.00 -0.08 0.22 -0.75 4.39 3.77 1uf4A1 THR 1 HB -0.01 0.10 -0.01 -0.04 4.32 4.35 1uf4A1 THR 1 HG23 -0.01 -0.20 0.19 -0.04 1.22 1.16 1uf4A1 ARG 2 H -0.01 -0.07 0.23 -0.55 8.46 8.06 1uf4A1 ARG 2 HA -0.01 0.28 0.82 -0.75 4.34 4.68 1uf4A1 ARG 2 HB2 0.01 -0.02 0.05 -0.04 1.90 1.90 1uf4A1 ARG 2 HB3 0.02 -0.19 0.18 -0.04 1.80 1.77 1uf4A1 ARG 2 HG2 0.01 -0.03 -0.45 -0.04 1.67 1.16 1uf4A1 ARG 2 HG3 0.02 -0.04 -0.05 -0.04 1.67 1.55 1uf4A1 ARG 2 HD2 0.00 0.34 0.19 -0.04 3.22 3.72 1uf4A1 ARG 2 HD3 0.01 0.01 -0.05 -0.04 3.22 3.16 1uf4A1 GLN 3 H -0.02 -0.01 0.24 -0.55 8.47 8.13 1uf4A1 GLN 3 HA -0.07 0.27 1.11 -0.75 4.36 4.92 1uf4A1 GLN 3 HB2 -0.02 -0.02 0.15 -0.04 2.15 2.22 1uf4A1 GLN 3 HB3 -0.04 0.06 0.06 -0.04 2.02 2.06 1uf4A1 GLN 3 HG2 -0.00 -0.13 -0.13 -0.04 2.40 2.09 1uf4A1 GLN 3 HG3 -0.00 0.02 0.02 -0.04 2.39 2.38 1uf4A1 GLN 3 HE21 0.01 0.00 -0.02 -0.04 6.97 6.92 1uf4A1 GLN 3 HE22 0.00 0.00 -0.01 -0.04 7.69 7.65 1uf4A1 MET 4 H -0.13 0.51 0.42 -0.55 8.47 8.72 1uf4A1 MET 4 HA -0.06 0.12 0.52 -0.75 4.52 4.35 1uf4A1 MET 4 HB2 -0.06 -0.02 0.10 -0.04 2.15 2.13 1uf4A1 MET 4 HB3 -0.08 0.15 -0.27 -0.04 2.03 1.78 1uf4A1 MET 4 HG2 -0.22 0.04 -0.11 -0.04 2.63 2.30 1uf4A1 MET 4 HG3 -0.17 -0.08 -0.41 -0.04 2.56 1.86 1uf4A1 MET 4 HE3 -0.09 -0.00 -0.21 -0.04 2.10 1.76 1uf4A1 ILE 5 H -0.05 0.25 0.19 -0.55 8.25 8.09 1uf4A1 ILE 5 HA -0.10 0.14 1.12 -0.75 4.18 4.58 1uf4A1 ILE 5 HB -0.03 0.18 -0.06 -0.04 1.89 1.94 1uf4A1 ILE 5 HG12 -0.05 -0.06 -0.10 -0.04 1.49 1.24 1uf4A1 ILE 5 HG13 -0.04 -0.07 -0.25 -0.04 1.21 0.81 1uf4A1 ILE 5 HG23 -0.03 0.02 -0.28 -0.04 0.93 0.60 1uf4A1 ILE 5 HD13 -0.02 0.03 -0.06 -0.04 0.88 0.79 1uf4A1 LEU 6 H -0.11 0.47 0.24 -0.55 8.37 8.42 1uf4A1 LEU 6 HA 0.03 0.15 0.78 -0.75 4.35 4.55 1uf4A1 LEU 6 HB2 -0.10 -0.02 -0.05 -0.04 1.64 1.42 1uf4A1 LEU 6 HB3 -0.09 0.04 0.04 -0.04 1.64 1.58 1uf4A1 LEU 6 HG 0.05 -0.02 -0.33 -0.04 1.64 1.30 1uf4A1 LEU 6 HD13 0.14 -0.01 -0.07 -0.04 0.93 0.94 1uf4A1 LEU 6 HD23 0.04 -0.01 -0.22 -0.04 0.89 0.66 1uf4A1 ALA 7 H 0.04 0.62 0.40 -0.55 8.40 8.91 1uf4A1 ALA 7 HA 0.00 0.24 1.05 -0.75 4.34 4.89 1uf4A1 ALA 7 HB3 -0.04 0.00 -0.05 -0.04 1.41 1.28 1uf4A1 VAL 8 H -0.00 0.61 0.32 -0.55 8.24 8.62 1uf4A1 VAL 8 HA -0.06 0.08 0.97 -0.75 4.13 4.37 1uf4A1 VAL 8 HB 0.05 -0.06 -0.00 -0.04 2.12 2.06 1uf4A1 VAL 8 HG13 0.06 0.02 -0.25 -0.04 0.97 0.76 1uf4A1 VAL 8 HG23 0.09 0.02 -0.26 -0.04 0.95 0.76 1uf4A1 GLY 9 H -0.14 0.85 0.17 -0.55 8.43 8.76 1uf4A1 GLY 9 HA2 0.04 0.16 0.92 -0.51 4.01 4.63 1uf4A1 GLY 9 HA3 0.11 -0.02 0.27 -0.51 4.01 3.85 1uf4A1 GLN 10 H 0.05 0.74 0.27 -0.55 8.47 8.98 1uf4A1 GLN 10 HA 0.01 0.10 0.69 -0.75 4.36 4.41 1uf4A1 GLN 10 HB2 0.04 -0.13 0.15 -0.04 2.15 2.17 1uf4A1 GLN 10 HB3 0.04 0.00 0.24 -0.04 2.02 2.26 1uf4A1 GLN 10 HG2 0.01 0.12 -0.39 -0.04 2.40 2.10 1uf4A1 GLN 10 HG3 -0.02 0.20 0.07 -0.04 2.39 2.60 1uf4A1 GLN 10 HE21 0.04 0.22 -0.20 -0.04 6.97 6.99 1uf4A1 GLN 10 HE22 0.03 0.48 -0.23 -0.04 7.69 7.92 1uf4A1 GLN 11 H -0.02 0.48 0.38 -0.55 8.47 8.76 1uf4A1 GLN 11 HA 0.00 0.04 0.91 -0.75 4.36 4.57 1uf4A1 GLN 11 HB2 -0.02 -0.06 0.17 -0.04 2.15 2.20 1uf4A1 GLN 11 HB3 -0.02 0.16 0.03 -0.04 2.02 2.15 1uf4A1 GLN 11 HG2 -0.05 -0.04 -0.05 -0.04 2.40 2.22 1uf4A1 GLN 11 HG3 0.02 0.05 -0.05 -0.04 2.39 2.37 1uf4A1 GLN 11 HE21 -0.09 0.54 0.13 -0.04 6.97 7.51 1uf4A1 GLN 11 HE22 -0.14 -0.10 -0.00 -0.04 7.69 7.40 1uf4A1 GLY 12 H -0.00 0.01 0.02 -0.55 8.43 7.91 1uf4A1 GLY 12 HA2 -0.00 0.30 0.48 -0.51 4.01 4.27 1uf4A1 GLY 12 HA3 0.00 -0.12 0.39 -0.51 4.01 3.77 1uf4A1 PRO 13 HA 0.01 0.10 0.33 -0.51 4.44 4.37 1uf4A1 PRO 13 HB2 0.02 -0.07 -0.06 -0.04 2.28 2.13 1uf4A1 PRO 13 HB3 0.02 -0.08 -0.16 -0.04 2.02 1.75 1uf4A1 PRO 13 HG2 0.00 -0.06 -0.11 -0.04 2.03 1.83 1uf4A1 PRO 13 HG3 -0.01 0.14 -0.28 -0.04 2.03 1.84 1uf4A1 PRO 13 HD2 0.01 -0.03 0.22 -0.04 3.68 3.84 1uf4A1 PRO 13 HD3 -0.00 0.35 0.35 -0.04 3.65 4.31 1uf4A1 ILE 14 H 0.05 0.18 0.05 -0.55 8.25 7.99 1uf4A1 ILE 14 HA 0.06 0.14 0.83 -0.75 4.18 4.44 1uf4A1 ILE 14 HB 0.10 -0.00 -0.13 -0.04 1.89 1.82 1uf4A1 ILE 14 HG12 0.03 -0.02 -0.17 -0.04 1.49 1.29 1uf4A1 ILE 14 HG13 0.03 0.05 -0.30 -0.04 1.21 0.94 1uf4A1 ILE 14 HG23 0.11 0.01 -0.37 -0.04 0.93 0.64 1uf4A1 ILE 14 HD13 0.04 0.06 -0.27 -0.04 0.88 0.67 1uf4A1 ALA 15 H 0.08 0.15 0.04 -0.55 8.40 8.12 1uf4A1 ALA 15 HA 0.15 0.07 0.50 -0.75 4.34 4.31 1uf4A1 ALA 15 HB3 0.09 0.00 0.10 -0.04 1.41 1.56 1uf4A1 ARG 16 H 0.25 0.13 0.18 -0.55 8.46 8.47 1uf4A1 ARG 16 HA 0.44 0.10 0.40 -0.75 4.34 4.52 1uf4A1 ARG 16 HB2 0.40 0.02 0.14 -0.04 1.90 2.41 1uf4A1 ARG 16 HB3 0.13 -0.05 0.10 -0.04 1.80 1.94 1uf4A1 ARG 16 HG2 0.15 0.03 -0.12 -0.04 1.67 1.69 1uf4A1 ARG 16 HG3 0.40 0.03 0.04 -0.04 1.67 2.09 1uf4A1 ARG 16 HD2 -0.38 0.01 -0.03 -0.04 3.22 2.78 1uf4A1 ARG 16 HD3 -0.85 0.01 -0.00 -0.04 3.22 2.33 1uf4A1 ALA 17 H 0.11 -0.04 -0.21 -0.55 8.40 7.71 1uf4A1 ALA 17 HA 0.04 0.19 0.52 -0.75 4.34 4.34 1uf4A1 ALA 17 HB3 0.03 -0.01 0.02 -0.04 1.41 1.42 1uf4A1 GLU 18 H 0.09 0.10 -0.45 -0.55 8.60 7.80 1uf4A1 GLU 18 HA 0.03 -0.06 0.44 -0.75 4.29 3.95 1uf4A1 GLU 18 HB2 0.06 -0.18 0.12 -0.04 2.09 2.04 1uf4A1 GLU 18 HB3 0.08 0.21 0.07 -0.04 1.99 2.31 1uf4A1 GLU 18 HG2 0.03 0.12 -0.17 -0.04 2.34 2.28 1uf4A1 GLU 18 HG3 0.02 -0.09 0.04 -0.04 2.34 2.28 1uf4A1 THR 19 H 0.01 0.02 0.25 -0.55 8.28 8.01 1uf4A1 THR 19 HA 0.00 0.28 0.62 -0.75 4.39 4.54 1uf4A1 THR 19 HB -0.01 -0.06 0.20 -0.04 4.32 4.40 1uf4A1 THR 19 HG23 -0.01 0.06 0.11 -0.04 1.22 1.34 1uf4A1 ARG 20 H -0.01 0.22 0.22 -0.55 8.46 8.34 1uf4A1 ARG 20 HA 0.00 0.24 0.49 -0.75 4.34 4.32 1uf4A1 ARG 20 HB2 -0.01 -0.07 0.13 -0.04 1.90 1.91 1uf4A1 ARG 20 HB3 -0.01 -0.01 0.04 -0.04 1.80 1.78 1uf4A1 ARG 20 HG2 0.02 0.18 0.08 -0.04 1.67 1.92 1uf4A1 ARG 20 HG3 -0.00 0.03 0.14 -0.04 1.67 1.79 1uf4A1 ARG 20 HD2 -0.02 -0.04 0.05 -0.04 3.22 3.17 1uf4A1 ARG 20 HD3 -0.00 -0.09 0.01 -0.04 3.22 3.09 1uf4A1 GLU 21 H -0.01 0.06 -0.17 -0.55 8.60 7.93 1uf4A1 GLU 21 HA -0.02 0.17 0.43 -0.75 4.29 4.12 1uf4A1 GLU 21 HB2 -0.01 -0.06 0.08 -0.04 2.09 2.06 1uf4A1 GLU 21 HB3 -0.01 0.07 -0.00 -0.04 1.99 2.01 1uf4A1 GLU 21 HG2 -0.01 0.06 0.04 -0.04 2.34 2.39 1uf4A1 GLU 21 HG3 -0.02 0.02 0.06 -0.04 2.34 2.36 1uf4A1 GLN 22 H -0.01 0.08 -0.26 -0.55 8.47 7.74 1uf4A1 GLN 22 HA -0.01 0.08 0.45 -0.75 4.36 4.11 1uf4A1 GLN 22 HB2 0.00 0.18 0.14 -0.04 2.15 2.43 1uf4A1 GLN 22 HB3 -0.00 0.02 0.04 -0.04 2.02 2.04 1uf4A1 GLN 22 HG2 -0.00 0.05 0.05 -0.04 2.40 2.46 1uf4A1 GLN 22 HG3 -0.00 -0.10 0.08 -0.04 2.39 2.32 1uf4A1 GLN 22 HE21 0.01 0.02 0.03 -0.04 6.97 6.98 1uf4A1 GLN 22 HE22 0.00 0.03 0.03 -0.04 7.69 7.72 1uf4A1 VAL 23 H -0.01 0.45 -0.13 -0.55 8.24 8.00 1uf4A1 VAL 23 HA -0.04 0.03 0.40 -0.75 4.13 3.76 1uf4A1 VAL 23 HB -0.03 0.04 0.16 -0.04 2.12 2.25 1uf4A1 VAL 23 HG13 -0.07 0.00 -0.00 -0.04 0.97 0.86 1uf4A1 VAL 23 HG23 0.02 0.10 -0.10 -0.04 0.95 0.93 1uf4A1 VAL 24 H -0.05 0.63 -0.13 -0.55 8.24 8.14 1uf4A1 VAL 24 HA -0.14 0.00 0.41 -0.75 4.13 3.65 1uf4A1 VAL 24 HB -0.04 0.10 0.17 -0.04 2.12 2.32 1uf4A1 VAL 24 HG13 -0.05 -0.00 -0.06 -0.04 0.97 0.82 1uf4A1 VAL 24 HG23 -0.05 0.12 0.06 -0.04 0.95 1.04 1uf4A1 VAL 25 H -0.04 0.36 -0.42 -0.55 8.24 7.58 1uf4A1 VAL 25 HA -0.04 0.02 0.41 -0.75 4.13 3.77 1uf4A1 VAL 25 HB -0.03 0.27 0.22 -0.04 2.12 2.54 1uf4A1 VAL 25 HG13 -0.02 -0.03 -0.07 -0.04 0.97 0.81 1uf4A1 VAL 25 HG23 -0.02 0.12 0.10 -0.04 0.95 1.11 1uf4A1 ARG 26 H -0.05 0.42 -0.10 -0.55 8.46 8.17 1uf4A1 ARG 26 HA -0.04 -0.01 0.45 -0.75 4.34 4.00 1uf4A1 ARG 26 HB2 -0.07 0.17 0.21 -0.04 1.90 2.17 1uf4A1 ARG 26 HB3 -0.05 -0.05 0.04 -0.04 1.80 1.70 1uf4A1 ARG 26 HG2 -0.02 -0.05 0.06 -0.04 1.67 1.61 1uf4A1 ARG 26 HG3 -0.02 0.02 0.06 -0.04 1.67 1.69 1uf4A1 ARG 26 HD2 -0.01 -0.06 -0.00 -0.04 3.22 3.11 1uf4A1 ARG 26 HD3 -0.02 0.02 -0.03 -0.04 3.22 3.15 1uf4A1 LEU 27 H -0.16 0.69 -0.06 -0.55 8.37 8.30 1uf4A1 LEU 27 HA -0.34 0.01 0.39 -0.75 4.35 3.66 1uf4A1 LEU 27 HB2 -0.28 0.01 0.18 -0.04 1.64 1.51 1uf4A1 LEU 27 HB3 -0.55 -0.04 -0.05 -0.04 1.64 0.95 1uf4A1 LEU 27 HG -0.35 0.10 -0.02 -0.04 1.64 1.32 1uf4A1 LEU 27 HD13 -0.35 -0.01 -0.12 -0.04 0.93 0.41 1uf4A1 LEU 27 HD23 -1.41 -0.01 -0.02 -0.04 0.89 -0.59 1uf4A1 LEU 28 H -0.11 0.83 -0.10 -0.55 8.37 8.44 1uf4A1 LEU 28 HA -0.06 0.01 0.38 -0.75 4.35 3.94 1uf4A1 LEU 28 HB2 -0.04 0.13 0.18 -0.04 1.64 1.86 1uf4A1 LEU 28 HB3 -0.02 -0.05 -0.05 -0.04 1.64 1.47 1uf4A1 LEU 28 HG -0.07 0.08 -0.00 -0.04 1.64 1.61 1uf4A1 LEU 28 HD13 -0.02 -0.04 -0.12 -0.04 0.93 0.71 1uf4A1 LEU 28 HD23 -0.02 -0.01 -0.13 -0.04 0.89 0.68 1uf4A1 ASP 29 H -0.03 0.52 -0.20 -0.55 8.40 8.14 1uf4A1 ASP 29 HA -0.00 0.01 0.40 -0.75 4.63 4.28 1uf4A1 ASP 29 HB2 -0.01 0.05 0.13 -0.04 2.71 2.84 1uf4A1 ASP 29 HB3 -0.01 0.14 0.15 -0.04 2.70 2.94 1uf4A1 MET 30 H 0.01 0.49 -0.22 -0.55 8.47 8.20 1uf4A1 MET 30 HA 0.04 -0.01 0.41 -0.75 4.52 4.20 1uf4A1 MET 30 HB2 0.18 0.15 0.09 -0.04 2.15 2.52 1uf4A1 MET 30 HB3 0.15 -0.06 -0.08 -0.04 2.03 2.00 1uf4A1 MET 30 HG2 0.04 -0.08 -0.09 -0.04 2.63 2.46 1uf4A1 MET 30 HG3 0.03 0.20 0.02 -0.04 2.56 2.77 1uf4A1 MET 30 HE3 0.02 -0.01 -0.21 -0.04 2.10 1.87 1uf4A1 LEU 31 H 0.08 0.57 -0.14 -0.55 8.37 8.33 1uf4A1 LEU 31 HA 0.01 0.00 0.29 -0.75 4.35 3.90 1uf4A1 LEU 31 HB2 0.13 -0.01 0.01 -0.04 1.64 1.73 1uf4A1 LEU 31 HB3 0.02 0.08 0.07 -0.04 1.64 1.76 1uf4A1 LEU 31 HG -0.01 -0.01 -0.09 -0.04 1.64 1.49 1uf4A1 LEU 31 HD13 0.00 0.02 -0.12 -0.04 0.93 0.79 1uf4A1 LEU 31 HD23 0.01 0.01 -0.36 -0.04 0.89 0.50 1uf4A1 THR 32 H 0.01 0.48 -0.35 -0.55 8.28 7.87 1uf4A1 THR 32 HA 0.01 0.07 0.41 -0.75 4.39 4.12 1uf4A1 THR 32 HB 0.00 0.08 0.14 -0.04 4.32 4.50 1uf4A1 THR 32 HG23 0.00 -0.02 -0.09 -0.04 1.22 1.07 1uf4A1 LYS 33 H 0.01 0.58 -0.04 -0.55 8.42 8.42 1uf4A1 LYS 33 HA 0.01 0.02 0.42 -0.75 4.32 4.01 1uf4A1 LYS 33 HB2 0.01 0.05 0.13 -0.04 1.87 2.02 1uf4A1 LYS 33 HB3 0.01 -0.05 0.01 -0.04 1.79 1.72 1uf4A1 LYS 33 HG2 0.01 -0.05 0.02 -0.04 1.46 1.40 1uf4A1 LYS 33 HG3 0.01 0.27 0.13 -0.04 1.46 1.83 1uf4A1 LYS 33 HD2 0.01 -0.02 -0.08 -0.04 1.69 1.57 1uf4A1 LYS 33 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.60 1uf4A1 LYS 33 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 1uf4A1 LYS 33 HE3 0.01 0.00 -0.03 -0.04 2.99 2.93 1uf4A1 ALA 34 H 0.00 0.68 -0.20 -0.55 8.40 8.33 1uf4A1 ALA 34 HA -0.01 -0.02 0.27 -0.75 4.34 3.83 1uf4A1 ALA 34 HB3 -0.03 0.01 -0.07 -0.04 1.41 1.28 1uf4A1 ALA 35 H -0.01 0.45 -0.38 -0.55 8.40 7.93 1uf4A1 ALA 35 HA -0.01 0.23 0.41 -0.75 4.34 4.22 1uf4A1 ALA 35 HB3 0.00 0.04 0.07 -0.04 1.41 1.48 1uf4A1 SER 36 H 0.00 0.45 -0.23 -0.55 8.46 8.13 1uf4A1 SER 36 HA 0.00 0.02 0.39 -0.75 4.49 4.15 1uf4A1 SER 36 HB2 0.00 -0.10 0.11 -0.04 3.95 3.92 1uf4A1 SER 36 HB3 0.00 0.08 0.13 -0.04 3.93 4.11 1uf4A1 ARG 37 H -0.00 0.32 -0.73 -0.55 8.46 7.50 1uf4A1 ARG 37 HA 0.00 0.10 0.75 -0.75 4.34 4.45 1uf4A1 ARG 37 HB2 -0.00 0.09 0.06 -0.04 1.90 2.01 1uf4A1 ARG 37 HB3 0.00 -0.10 0.12 -0.04 1.80 1.78 1uf4A1 ARG 37 HG2 0.01 -0.05 -0.05 -0.04 1.67 1.53 1uf4A1 ARG 37 HG3 0.00 0.10 -0.15 -0.04 1.67 1.58 1uf4A1 ARG 37 HD2 0.01 -0.07 -0.07 -0.04 3.22 3.05 1uf4A1 ARG 37 HD3 0.01 0.00 -0.17 -0.04 3.22 3.02 1uf4A1 GLY 38 H -0.00 0.57 -0.39 -0.55 8.43 8.06 1uf4A1 GLY 38 HA2 -0.00 0.05 0.29 -0.51 4.01 3.84 1uf4A1 GLY 38 HA3 -0.01 0.01 0.54 -0.51 4.01 4.04 1uf4A1 ALA 39 H -0.01 0.37 -0.22 -0.55 8.40 8.00 1uf4A1 ALA 39 HA -0.01 0.06 0.48 -0.75 4.34 4.11 1uf4A1 ALA 39 HB3 -0.01 -0.03 -0.19 -0.04 1.41 1.13 1uf4A1 ASN 40 H 0.01 0.35 0.36 -0.55 8.53 8.71 1uf4A1 ASN 40 HA 0.02 0.42 1.12 -0.75 4.76 5.56 1uf4A1 ASN 40 HB2 0.04 -0.05 0.28 -0.04 2.88 3.11 1uf4A1 ASN 40 HB3 0.01 0.10 0.14 -0.04 2.79 3.00 1uf4A1 ASN 40 HD21 -0.03 -0.03 0.11 -0.04 7.03 7.05 1uf4A1 ASN 40 HD22 -0.01 0.06 0.11 -0.04 7.74 7.87 1uf4A1 PHE 41 H 0.06 0.24 -0.01 -0.55 8.34 8.09 1uf4A1 PHE 41 HA -0.04 0.26 0.37 -0.75 4.62 4.46 1uf4A1 PHE 41 HB2 -0.05 0.08 -0.25 -0.04 3.15 2.88 1uf4A1 PHE 41 HB3 -0.06 -0.08 -0.08 -0.04 3.06 2.79 1uf4A1 PHE 41 HD2 -0.06 -0.03 -0.24 -0.04 7.28 6.91 1uf4A1 PHE 41 HE2 -0.09 0.04 -0.20 -0.04 7.38 7.09 1uf4A1 PHE 41 HZ -0.07 0.04 -0.46 -0.04 7.32 6.79 1uf4A1 ILE 42 H -0.78 0.61 0.10 -0.55 8.25 7.63 1uf4A1 ILE 42 HA -0.18 0.36 0.93 -0.75 4.18 4.53 1uf4A1 ILE 42 HB -0.23 0.03 -0.31 -0.04 1.89 1.34 1uf4A1 ILE 42 HG12 -0.22 -0.08 -0.52 -0.04 1.49 0.63 1uf4A1 ILE 42 HG13 -0.25 0.01 -0.33 -0.04 1.21 0.60 1uf4A1 ILE 42 HG23 -0.58 0.04 -0.08 -0.04 0.93 0.27 1uf4A1 ILE 42 HD13 -1.03 0.01 -0.44 -0.04 0.88 -0.62 1uf4A1 VAL 43 H -0.15 0.65 0.33 -0.55 8.24 8.52 1uf4A1 VAL 43 HA -0.13 0.01 0.80 -0.75 4.13 4.06 1uf4A1 VAL 43 HB 0.01 -0.07 0.07 -0.04 2.12 2.09 1uf4A1 VAL 43 HG13 0.02 0.02 -0.20 -0.04 0.97 0.77 1uf4A1 VAL 43 HG23 0.18 0.04 -0.10 -0.04 0.95 1.02 1uf4A1 PHE 44 H 0.00 0.57 0.38 -0.55 8.34 8.74 1uf4A1 PHE 44 HA -0.04 0.29 0.93 -0.75 4.62 5.04 1uf4A1 PHE 44 HB2 -0.03 0.11 0.28 -0.04 3.15 3.47 1uf4A1 PHE 44 HB3 -0.05 0.00 0.14 -0.04 3.06 3.12 1uf4A1 PHE 44 HD2 -0.16 0.10 -0.04 -0.04 7.28 7.14 1uf4A1 PHE 44 HE2 -0.40 -0.03 -0.11 -0.04 7.38 6.80 1uf4A1 PHE 44 HZ -0.21 0.04 -0.08 -0.04 7.32 7.03 1uf4A1 PRO 45 HA -0.04 0.12 0.48 -0.51 4.44 4.49 1uf4A1 PRO 45 HB2 -0.01 0.11 -0.13 -0.04 2.28 2.22 1uf4A1 PRO 45 HB3 -0.11 -0.03 -0.09 -0.04 2.02 1.75 1uf4A1 PRO 45 HG2 -0.01 0.01 0.00 -0.04 2.03 1.99 1uf4A1 PRO 45 HG3 -0.04 0.05 -0.24 -0.04 2.03 1.75 1uf4A1 PRO 45 HD2 0.09 0.06 0.16 -0.04 3.68 3.95 1uf4A1 PRO 45 HD3 0.24 0.42 0.31 -0.04 3.65 4.58 1uf4A1 GLU 46 H -0.02 0.02 0.03 -0.55 8.60 8.09 1uf4A1 GLU 46 HA 0.04 0.04 0.46 -0.75 4.29 4.08 1uf4A1 GLU 46 HB2 0.09 0.06 -0.13 -0.04 2.09 2.07 1uf4A1 GLU 46 HB3 0.05 -0.08 -0.12 -0.04 1.99 1.79 1uf4A1 GLU 46 HG2 0.14 0.09 -0.44 -0.04 2.34 2.09 1uf4A1 GLU 46 HG3 0.06 -0.02 -0.06 -0.04 2.34 2.28 1uf4A1 LEU 47 H 0.05 0.08 -0.02 -0.55 8.37 7.93 1uf4A1 LEU 47 HA 0.13 -0.06 0.02 -0.75 4.35 3.68 1uf4A1 LEU 47 HB2 0.19 0.13 -0.15 -0.04 1.64 1.77 1uf4A1 LEU 47 HB3 0.17 0.02 0.08 -0.04 1.64 1.87 1uf4A1 LEU 47 HG 0.06 -0.09 -0.16 -0.04 1.64 1.41 1uf4A1 LEU 47 HD13 -0.02 0.02 -0.07 -0.04 0.93 0.81 1uf4A1 LEU 47 HD23 0.01 -0.00 -0.12 -0.04 0.89 0.74 1uf4A1 ALA 48 H 0.10 0.35 -0.20 -0.55 8.40 8.11 1uf4A1 ALA 48 HA 0.04 0.18 0.36 -0.75 4.34 4.17 1uf4A1 ALA 48 HB3 -0.01 0.02 0.04 -0.04 1.41 1.43 1uf4A1 LEU 49 H 0.12 0.02 -0.35 -0.55 8.37 7.62 1uf4A1 LEU 49 HA 0.02 0.17 0.84 -0.75 4.35 4.63 1uf4A1 LEU 49 HB2 0.13 -0.01 0.04 -0.04 1.64 1.75 1uf4A1 LEU 49 HB3 0.06 -0.05 0.07 -0.04 1.64 1.68 1uf4A1 LEU 49 HG 0.08 0.05 -0.10 -0.04 1.64 1.63 1uf4A1 LEU 49 HD13 0.03 -0.03 -0.03 -0.04 0.93 0.86 1uf4A1 LEU 49 HD23 -0.03 0.02 -0.07 -0.04 0.89 0.76 1uf4A1 THR 50 H 0.16 0.26 -0.08 -0.55 8.28 8.08 1uf4A1 THR 50 HA 0.20 0.21 0.83 -0.75 4.39 4.87 1uf4A1 THR 50 HB 0.54 -0.06 0.18 -0.04 4.32 4.94 1uf4A1 THR 50 HG23 0.21 -0.01 -0.19 -0.04 1.22 1.20 1uf4A1 THR 51 H 0.38 0.13 0.07 -0.55 8.28 8.31 1uf4A1 THR 51 HA 0.17 0.11 0.48 -0.75 4.39 4.40 1uf4A1 THR 51 HB 0.31 0.07 -0.38 -0.04 4.32 4.28 1uf4A1 THR 51 HG23 0.57 -0.04 -0.19 -0.04 1.22 1.52 1uf4A1 PHE 52 H 0.13 0.14 0.07 -0.55 8.34 8.13 1uf4A1 PHE 52 HA -0.13 0.13 0.49 -0.75 4.62 4.36 1uf4A1 PHE 52 HB2 -0.10 0.06 0.11 -0.04 3.15 3.18 1uf4A1 PHE 52 HB3 -0.22 -0.00 0.20 -0.04 3.06 3.00 1uf4A1 PHE 52 HD2 -0.12 0.05 -0.04 -0.04 7.28 7.13 1uf4A1 PHE 52 HE2 0.05 -0.01 -0.07 -0.04 7.38 7.31 1uf4A1 PHE 52 HZ 0.22 -0.02 -0.03 -0.04 7.32 7.45 1uf4A1 PHE 53 H -0.16 0.46 0.17 -0.55 8.34 8.26 1uf4A1 PHE 53 HA -0.37 0.02 0.30 -0.75 4.62 3.82 1uf4A1 PHE 53 HB2 -0.15 -0.05 0.06 -0.04 3.15 2.97 1uf4A1 PHE 53 HB3 -0.97 0.05 0.06 -0.04 3.06 2.16 1uf4A1 PHE 53 HD2 -0.32 0.05 -0.08 -0.04 7.28 6.90 1uf4A1 PHE 53 HE2 -0.26 0.01 -0.03 -0.04 7.38 7.06 1uf4A1 PHE 53 HZ -0.55 -0.01 -0.07 -0.04 7.32 6.65 1uf4A1 PRO 54 HA 0.25 0.14 0.36 -0.51 4.44 4.68 1uf4A1 PRO 54 HB2 -0.56 0.06 -0.12 -0.04 2.28 1.62 1uf4A1 PRO 54 HB3 -0.13 -0.05 -0.12 -0.04 2.02 1.68 1uf4A1 PRO 54 HG2 -0.88 0.03 -0.06 -0.04 2.03 1.07 1uf4A1 PRO 54 HG3 -0.78 0.08 -0.08 -0.04 2.03 1.20 1uf4A1 PRO 54 HD2 -2.16 0.08 -0.30 -0.04 3.68 1.26 1uf4A1 PRO 54 HD3 -2.08 0.07 0.00 -0.04 3.65 1.60 1uf4A1 ARG 55 H -0.37 0.26 -0.68 -0.55 8.46 7.12 1uf4A1 ARG 55 HA 0.14 0.43 0.42 -0.75 4.34 4.58 1uf4A1 ARG 55 HB2 -0.06 -0.05 0.10 -0.04 1.90 1.85 1uf4A1 ARG 55 HB3 -0.10 0.02 0.06 -0.04 1.80 1.73 1uf4A1 ARG 55 HG2 -1.34 0.15 0.01 -0.04 1.67 0.46 1uf4A1 ARG 55 HG3 -1.71 -0.05 -0.34 -0.04 1.67 -0.47 1uf4A1 ARG 55 HD2 -1.06 -0.08 -0.04 -0.04 3.22 2.01 1uf4A1 ARG 55 HD3 -0.41 0.01 -0.01 -0.04 3.22 2.77 1uf4A1 TRP 56 H 0.15 0.46 -0.15 -0.55 7.97 7.88 1uf4A1 TRP 56 HA 0.11 0.14 0.85 -0.75 4.62 4.98 1uf4A1 TRP 56 HB2 -0.36 0.06 -0.01 -0.04 3.23 2.88 1uf4A1 TRP 56 HB3 -0.30 -0.00 -0.07 -0.04 3.23 2.82 1uf4A1 TRP 56 HD1 0.04 0.04 -0.03 -0.04 7.22 7.24 1uf4A1 TRP 56 HE1 0.05 0.05 -0.01 -0.04 10.20 10.24 1uf4A1 TRP 56 HE3 0.01 0.08 0.04 -0.04 7.59 7.67 1uf4A1 TRP 56 HZ2 0.06 -0.03 -0.00 -0.04 7.44 7.42 1uf4A1 TRP 56 HZ3 -0.11 0.00 -0.10 -0.04 7.13 6.88 1uf4A1 TRP 56 HH2 0.10 -0.10 -0.06 -0.04 7.19 7.10 1uf4A1 HIS 57 H 0.36 0.17 0.08 -0.55 8.41 8.48 1uf4A1 HIS 57 HA 0.39 0.13 0.68 -0.75 4.63 5.08 1uf4A1 HIS 57 HB2 0.36 -0.03 0.02 -0.04 3.26 3.57 1uf4A1 HIS 57 HB3 0.06 -0.01 0.15 -0.04 3.20 3.36 1uf4A1 HIS 57 HD2 -0.04 -0.08 -0.30 -0.04 6.97 6.51 1uf4A1 HIS 57 HE1 0.08 -0.02 0.02 -0.04 7.75 7.79 1uf4A1 PHE 58 H 0.40 0.21 0.08 -0.55 8.34 8.48 1uf4A1 PHE 58 HA 0.02 0.09 0.64 -0.75 4.62 4.62 1uf4A1 PHE 58 HB2 -0.14 0.07 0.00 -0.04 3.15 3.05 1uf4A1 PHE 58 HB3 -0.08 -0.10 -0.10 -0.04 3.06 2.73 1uf4A1 PHE 58 HD2 -0.17 0.00 -0.05 -0.04 7.28 7.02 1uf4A1 PHE 58 HE2 0.17 0.16 -0.11 -0.04 7.38 7.55 1uf4A1 PHE 58 HZ -0.11 -0.00 -0.05 -0.04 7.32 7.11 1uf4A1 THR 59 H 0.13 -0.14 0.20 -0.55 8.28 7.92 1uf4A1 THR 59 HA 0.06 0.25 0.82 -0.75 4.39 4.77 1uf4A1 THR 59 HB 0.05 0.01 0.05 -0.04 4.32 4.40 1uf4A1 THR 59 HG23 0.14 0.04 -0.22 -0.04 1.22 1.13 1uf4A1 ASP 60 H 0.11 -0.07 0.17 -0.55 8.40 8.07 1uf4A1 ASP 60 HA 0.02 0.22 0.83 -0.75 4.63 4.94 1uf4A1 ASP 60 HB2 0.02 0.13 0.08 -0.04 2.71 2.90 1uf4A1 ASP 60 HB3 0.07 0.01 0.24 -0.04 2.70 2.97 1uf4A1 GLU 61 H -0.01 0.32 0.11 -0.55 8.60 8.48 1uf4A1 GLU 61 HA -0.09 0.08 0.29 -0.75 4.29 3.82 1uf4A1 GLU 61 HB2 -0.04 0.09 0.09 -0.04 2.09 2.19 1uf4A1 GLU 61 HB3 -0.06 0.01 0.04 -0.04 1.99 1.94 1uf4A1 GLU 61 HG2 -0.13 -0.04 -0.06 -0.04 2.34 2.07 1uf4A1 GLU 61 HG3 -0.12 0.04 0.02 -0.04 2.34 2.24 1uf4A1 ALA 62 H -0.03 0.08 -0.23 -0.55 8.40 7.67 1uf4A1 ALA 62 HA -0.08 0.12 0.41 -0.75 4.34 4.03 1uf4A1 ALA 62 HB3 -0.04 0.02 0.02 -0.04 1.41 1.37 1uf4A1 GLU 63 H 0.00 0.10 -0.31 -0.55 8.60 7.84 1uf4A1 GLU 63 HA 0.01 0.07 0.39 -0.75 4.29 4.00 1uf4A1 GLU 63 HB2 0.15 0.19 0.27 -0.04 2.09 2.67 1uf4A1 GLU 63 HB3 0.43 0.02 -0.02 -0.04 1.99 2.37 1uf4A1 GLU 63 HG2 0.03 -0.04 0.04 -0.04 2.34 2.34 1uf4A1 GLU 63 HG3 0.07 -0.04 0.06 -0.04 2.34 2.39 1uf4A1 LEU 64 H -0.11 0.30 -0.08 -0.55 8.37 7.94 1uf4A1 LEU 64 HA -0.80 0.04 0.32 -0.75 4.35 3.15 1uf4A1 LEU 64 HB2 -0.61 -0.08 0.01 -0.04 1.64 0.92 1uf4A1 LEU 64 HB3 -0.33 0.07 0.10 -0.04 1.64 1.44 1uf4A1 LEU 64 HG -0.42 0.04 -0.23 -0.04 1.64 0.99 1uf4A1 LEU 64 HD13 -1.26 -0.01 -0.03 -0.04 0.93 -0.41 1uf4A1 LEU 64 HD23 -0.27 0.00 -0.08 -0.04 0.89 0.50 1uf4A1 ASP 65 H -0.20 0.66 -0.10 -0.55 8.40 8.21 1uf4A1 ASP 65 HA -0.35 0.01 0.31 -0.75 4.63 3.85 1uf4A1 ASP 65 HB2 -0.13 0.06 0.11 -0.04 2.71 2.70 1uf4A1 ASP 65 HB3 -0.14 -0.03 -0.01 -0.04 2.70 2.48 1uf4A1 SER 66 H -0.15 0.38 -0.49 -0.55 8.46 7.66 1uf4A1 SER 66 HA -0.14 -0.00 0.37 -0.75 4.49 3.97 1uf4A1 SER 66 HB2 -0.28 -0.10 0.15 -0.04 3.95 3.67 1uf4A1 SER 66 HB3 -0.19 0.02 0.16 -0.04 3.93 3.89 1uf4A1 PHE 67 H -0.03 0.56 -0.40 -0.55 8.34 7.91 1uf4A1 PHE 67 HA -0.10 0.12 0.79 -0.75 4.62 4.68 1uf4A1 PHE 67 HB2 -1.26 0.14 0.10 -0.04 3.15 2.08 1uf4A1 PHE 67 HB3 -0.82 -0.11 0.17 -0.04 3.06 2.26 1uf4A1 PHE 67 HD2 -0.18 0.06 0.08 -0.04 7.28 7.19 1uf4A1 PHE 67 HE2 0.25 -0.04 -0.02 -0.04 7.38 7.53 1uf4A1 PHE 67 HZ 0.13 -0.06 -0.01 -0.04 7.32 7.33 1uf4A1 TYR 68 H 0.23 0.56 -0.15 -0.55 8.29 8.38 1uf4A1 TYR 68 HA 0.16 0.12 1.00 -0.75 4.56 5.08 1uf4A1 TYR 68 HB2 -0.01 0.06 0.01 -0.04 3.06 3.08 1uf4A1 TYR 68 HB3 0.10 -0.01 -0.15 -0.04 2.98 2.88 1uf4A1 TYR 68 HD2 -0.02 0.02 -0.31 -0.04 7.15 6.79 1uf4A1 TYR 68 HE2 -0.23 0.03 -0.08 -0.04 6.85 6.53 1uf4A1 GLU 69 H 0.28 0.91 0.44 -0.55 8.60 9.68 1uf4A1 GLU 69 HA 0.05 0.08 0.80 -0.75 4.29 4.47 1uf4A1 GLU 69 HB2 0.08 -0.01 0.06 -0.04 2.09 2.17 1uf4A1 GLU 69 HB3 -0.08 0.07 0.08 -0.04 1.99 2.02 1uf4A1 GLU 69 HG2 0.20 0.04 0.06 -0.04 2.34 2.60 1uf4A1 GLU 69 HG3 -0.20 -0.05 -0.03 -0.04 2.34 2.03 1uf4A1 THR 70 H 0.02 0.13 0.21 -0.55 8.28 8.09 1uf4A1 THR 70 HA 0.06 0.36 0.89 -0.75 4.39 4.95 1uf4A1 THR 70 HB 0.01 -0.01 0.15 -0.04 4.32 4.43 1uf4A1 THR 70 HG23 0.01 0.03 -0.07 -0.04 1.22 1.14 1uf4A1 GLU 71 H -0.01 0.15 -0.03 -0.55 8.60 8.16 1uf4A1 GLU 71 HA -0.01 0.13 0.43 -0.75 4.29 4.09 1uf4A1 GLU 71 HB2 -0.04 0.07 0.01 -0.04 2.09 2.09 1uf4A1 GLU 71 HB3 -0.02 0.11 -0.25 -0.04 1.99 1.78 1uf4A1 GLU 71 HG2 -0.04 -0.16 -0.08 -0.04 2.34 2.02 1uf4A1 GLU 71 HG3 -0.07 0.09 -0.64 -0.04 2.34 1.69 1uf4A1 MET 72 H -0.06 0.29 -0.02 -0.55 8.47 8.13 1uf4A1 MET 72 HA -0.15 -0.03 0.77 -0.75 4.52 4.36 1uf4A1 MET 72 HB2 -0.32 0.01 -0.27 -0.04 2.15 1.53 1uf4A1 MET 72 HB3 -0.02 0.03 0.02 -0.04 2.03 2.02 1uf4A1 MET 72 HG2 -0.12 -0.00 -0.13 -0.04 2.63 2.34 1uf4A1 MET 72 HG3 0.12 0.04 -0.25 -0.04 2.56 2.43 1uf4A1 MET 72 HE3 -0.81 0.01 -0.06 -0.04 2.10 1.20 1uf4A1 PRO 73 HA -0.14 0.06 0.34 -0.51 4.44 4.19 1uf4A1 PRO 73 HB2 -0.18 -0.01 -0.11 -0.04 2.28 1.93 1uf4A1 PRO 73 HB3 -0.44 0.05 -0.06 -0.04 2.02 1.53 1uf4A1 PRO 73 HG2 -0.38 0.03 -0.08 -0.04 2.03 1.57 1uf4A1 PRO 73 HG3 -1.10 0.06 0.02 -0.04 2.03 0.96 1uf4A1 PRO 73 HD2 -0.41 0.12 0.35 -0.04 3.68 3.70 1uf4A1 PRO 73 HD3 -1.04 0.11 0.09 -0.04 3.65 2.77 1uf4A1 GLY 74 H -0.07 0.02 0.11 -0.55 8.43 7.94 1uf4A1 GLY 74 HA2 -0.07 0.28 0.72 -0.51 4.01 4.43 1uf4A1 GLY 74 HA3 -0.05 0.03 0.33 -0.51 4.01 3.81 1uf4A1 PRO 75 HA -0.04 0.13 0.41 -0.51 4.44 4.43 1uf4A1 PRO 75 HB2 -0.03 -0.01 0.07 -0.04 2.28 2.28 1uf4A1 PRO 75 HB3 -0.02 0.08 0.08 -0.04 2.02 2.12 1uf4A1 PRO 75 HG2 -0.03 0.07 0.09 -0.04 2.03 2.12 1uf4A1 PRO 75 HG3 -0.03 0.10 0.08 -0.04 2.03 2.13 1uf4A1 PRO 75 HD2 -0.03 0.08 0.21 -0.04 3.68 3.90 1uf4A1 PRO 75 HD3 -0.04 0.19 0.21 -0.04 3.65 3.97 1uf4A1 VAL 76 H -0.03 0.09 -0.17 -0.55 8.24 7.59 1uf4A1 VAL 76 HA -0.01 0.16 0.44 -0.75 4.13 3.96 1uf4A1 VAL 76 HB -0.02 -0.00 -0.01 -0.04 2.12 2.04 1uf4A1 VAL 76 HG13 -0.02 -0.01 -0.15 -0.04 0.97 0.75 1uf4A1 VAL 76 HG23 -0.02 0.01 0.03 -0.04 0.95 0.93 1uf4A1 VAL 77 H -0.01 0.09 -0.29 -0.55 8.24 7.48 1uf4A1 VAL 77 HA 0.02 0.21 0.75 -0.75 4.13 4.36 1uf4A1 VAL 77 HB 0.03 -0.13 0.09 -0.04 2.12 2.07 1uf4A1 VAL 77 HG13 0.18 0.02 -0.00 -0.04 0.97 1.13 1uf4A1 VAL 77 HG23 -0.01 0.01 -0.05 -0.04 0.95 0.86 1uf4A1 ARG 78 H -0.01 0.36 -0.15 -0.55 8.46 8.11 1uf4A1 ARG 78 HA -0.01 -0.01 0.32 -0.75 4.34 3.88 1uf4A1 ARG 78 HB2 -0.06 0.09 0.01 -0.04 1.90 1.90 1uf4A1 ARG 78 HB3 -0.01 0.13 0.04 -0.04 1.80 1.92 1uf4A1 ARG 78 HG2 0.01 -0.06 -0.15 -0.04 1.67 1.43 1uf4A1 ARG 78 HG3 -0.10 0.01 -0.01 -0.04 1.67 1.53 1uf4A1 ARG 78 HD2 -0.05 -0.01 -0.06 -0.04 3.22 3.06 1uf4A1 ARG 78 HD3 -0.02 0.00 -0.06 -0.04 3.22 3.10 1uf4A1 PRO 79 HA 0.05 0.03 0.38 -0.51 4.44 4.39 1uf4A1 PRO 79 HB2 0.01 0.06 -0.07 -0.04 2.28 2.23 1uf4A1 PRO 79 HB3 0.01 0.02 0.03 -0.04 2.02 2.05 1uf4A1 PRO 79 HG2 0.00 0.06 0.01 -0.04 2.03 2.06 1uf4A1 PRO 79 HG3 0.01 0.01 0.02 -0.04 2.03 2.03 1uf4A1 PRO 79 HD2 0.02 0.16 -0.63 -0.04 3.68 3.19 1uf4A1 PRO 79 HD3 0.01 0.26 -0.03 -0.04 3.65 3.86 1uf4A1 LEU 80 H 0.11 0.52 -0.41 -0.55 8.37 8.05 1uf4A1 LEU 80 HA -0.03 0.06 0.43 -0.75 4.35 4.05 1uf4A1 LEU 80 HB2 -0.11 -0.03 0.08 -0.04 1.64 1.53 1uf4A1 LEU 80 HB3 0.04 0.10 0.11 -0.04 1.64 1.84 1uf4A1 LEU 80 HG -0.64 0.01 -0.28 -0.04 1.64 0.69 1uf4A1 LEU 80 HD13 -0.27 -0.00 -0.12 -0.04 0.93 0.49 1uf4A1 LEU 80 HD23 -0.67 -0.01 -0.10 -0.04 0.89 0.07 1uf4A1 PHE 81 H 0.58 0.25 -0.04 -0.55 8.34 8.58 1uf4A1 PHE 81 HA 0.29 0.04 0.37 -0.75 4.62 4.57 1uf4A1 PHE 81 HB2 0.06 0.10 0.17 -0.04 3.15 3.44 1uf4A1 PHE 81 HB3 0.07 0.11 0.04 -0.04 3.06 3.24 1uf4A1 PHE 81 HD2 0.06 0.16 -0.02 -0.04 7.28 7.44 1uf4A1 PHE 81 HE2 0.05 -0.06 -0.13 -0.04 7.38 7.20 1uf4A1 PHE 81 HZ 0.10 -0.03 -0.18 -0.04 7.32 7.16 1uf4A1 GLU 82 H 0.19 0.45 -0.15 -0.55 8.60 8.55 1uf4A1 GLU 82 HA 0.10 0.06 0.39 -0.75 4.29 4.08 1uf4A1 GLU 82 HB2 0.06 0.07 0.07 -0.04 2.09 2.26 1uf4A1 GLU 82 HB3 0.05 -0.02 -0.00 -0.04 1.99 1.98 1uf4A1 GLU 82 HG2 0.06 -0.00 -0.02 -0.04 2.34 2.33 1uf4A1 GLU 82 HG3 0.09 0.21 -0.07 -0.04 2.34 2.53 1uf4A1 LYS 83 H 0.07 0.53 -0.19 -0.55 8.42 8.27 1uf4A1 LYS 83 HA 0.03 -0.01 0.41 -0.75 4.32 4.00 1uf4A1 LYS 83 HB2 0.02 0.00 0.12 -0.04 1.87 1.97 1uf4A1 LYS 83 HB3 0.02 0.11 0.12 -0.04 1.79 2.00 1uf4A1 LYS 83 HG2 0.00 -0.02 -0.03 -0.04 1.46 1.37 1uf4A1 LYS 83 HG3 0.02 0.04 -0.19 -0.04 1.46 1.28 1uf4A1 LYS 83 HD2 0.01 0.01 -0.02 -0.04 1.69 1.65 1uf4A1 LYS 83 HD3 0.02 -0.04 0.09 -0.04 1.68 1.71 1uf4A1 LYS 83 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.95 1uf4A1 LYS 83 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.91 1uf4A1 ALA 84 H 0.10 0.43 -0.33 -0.55 8.40 8.05 1uf4A1 ALA 84 HA 0.07 0.07 0.35 -0.75 4.34 4.07 1uf4A1 ALA 84 HB3 0.16 0.05 0.06 -0.04 1.41 1.65 1uf4A1 ALA 85 H 0.09 0.53 -0.16 -0.55 8.40 8.31 1uf4A1 ALA 85 HA 0.04 0.17 0.22 -0.75 4.34 4.02 1uf4A1 ALA 85 HB3 0.06 -0.00 -0.05 -0.04 1.41 1.38 1uf4A1 GLU 86 H 0.04 0.52 -0.20 -0.55 8.60 8.41 1uf4A1 GLU 86 HA 0.02 -0.03 0.39 -0.75 4.29 3.92 1uf4A1 GLU 86 HB2 0.03 0.03 0.11 -0.04 2.09 2.21 1uf4A1 GLU 86 HB3 0.03 0.05 0.16 -0.04 1.99 2.19 1uf4A1 GLU 86 HG2 0.02 0.03 -0.14 -0.04 2.34 2.20 1uf4A1 GLU 86 HG3 0.02 -0.07 0.01 -0.04 2.34 2.26 1uf4A1 LEU 87 H 0.03 0.64 -0.04 -0.55 8.37 8.44 1uf4A1 LEU 87 HA 0.01 0.05 0.56 -0.75 4.35 4.22 1uf4A1 LEU 87 HB2 0.02 0.09 0.00 -0.04 1.64 1.71 1uf4A1 LEU 87 HB3 0.01 -0.01 0.05 -0.04 1.64 1.64 1uf4A1 LEU 87 HG 0.02 -0.02 0.01 -0.04 1.64 1.61 1uf4A1 LEU 87 HD13 0.01 -0.02 -0.05 -0.04 0.93 0.83 1uf4A1 LEU 87 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.79 1uf4A1 GLY 88 H 0.02 0.25 -0.54 -0.55 8.43 7.62 1uf4A1 GLY 88 HA2 0.02 0.20 0.41 -0.51 4.01 4.13 1uf4A1 GLY 88 HA3 0.02 -0.05 0.47 -0.51 4.01 3.94 1uf4A1 ILE 89 H 0.02 0.56 0.07 -0.55 8.25 8.35 1uf4A1 ILE 89 HA 0.02 0.17 0.73 -0.75 4.18 4.34 1uf4A1 ILE 89 HB -0.00 0.24 -0.24 -0.04 1.89 1.84 1uf4A1 ILE 89 HG12 -0.09 0.15 -0.49 -0.04 1.49 1.02 1uf4A1 ILE 89 HG13 -0.02 -0.26 -0.72 -0.04 1.21 0.16 1uf4A1 ILE 89 HG23 0.01 -0.02 -0.09 -0.04 0.93 0.79 1uf4A1 ILE 89 HD13 -0.05 0.01 -0.31 -0.04 0.88 0.48 1uf4A1 GLY 90 H 0.08 0.59 0.13 -0.55 8.43 8.68 1uf4A1 GLY 90 HA2 -0.12 0.14 0.19 -0.51 4.01 3.71 1uf4A1 GLY 90 HA3 0.10 -0.00 0.31 -0.51 4.01 3.91 1uf4A1 PHE 91 H -0.60 0.47 0.34 -0.55 8.34 8.00 1uf4A1 PHE 91 HA -1.59 0.09 0.49 -0.75 4.62 2.85 1uf4A1 PHE 91 HB2 -0.45 0.06 0.11 -0.04 3.15 2.83 1uf4A1 PHE 91 HB3 -0.43 0.19 -0.26 -0.04 3.06 2.53 1uf4A1 PHE 91 HD2 -0.12 0.08 -0.44 -0.04 7.28 6.77 1uf4A1 PHE 91 HE2 -0.32 -0.02 -0.21 -0.04 7.38 6.79 1uf4A1 PHE 91 HZ -1.48 -0.05 -0.18 -0.04 7.32 5.57 1uf4A1 ASN 92 H -0.14 0.48 0.29 -0.55 8.53 8.62 1uf4A1 ASN 92 HA 0.16 0.41 1.01 -0.75 4.76 5.59 1uf4A1 ASN 92 HB2 0.33 0.02 -0.09 -0.04 2.88 3.11 1uf4A1 ASN 92 HB3 0.10 -0.15 0.22 -0.04 2.79 2.91 1uf4A1 ASN 92 HD21 -0.06 0.06 -0.20 -0.04 7.03 6.78 1uf4A1 ASN 92 HD22 0.04 -0.01 -0.24 -0.04 7.74 7.49 1uf4A1 LEU 93 H 0.28 0.42 0.19 -0.55 8.37 8.72 1uf4A1 LEU 93 HA 0.30 0.20 1.02 -0.75 4.35 5.12 1uf4A1 LEU 93 HB2 0.44 0.03 -0.12 -0.04 1.64 1.94 1uf4A1 LEU 93 HB3 0.45 -0.05 0.03 -0.04 1.64 2.03 1uf4A1 LEU 93 HG 0.27 0.09 -0.38 -0.04 1.64 1.58 1uf4A1 LEU 93 HD13 -0.08 0.00 -0.05 -0.04 0.93 0.76 1uf4A1 LEU 93 HD23 0.16 -0.02 -0.14 -0.04 0.89 0.85 1uf4A1 GLY 94 H 0.16 0.33 0.16 -0.55 8.43 8.54 1uf4A1 GLY 94 HA2 0.02 0.29 1.11 -0.51 4.01 4.92 1uf4A1 GLY 94 HA3 0.06 -0.05 0.49 -0.51 4.01 4.00 1uf4A1 TYR 95 H -0.24 0.89 0.43 -0.55 8.29 8.82 1uf4A1 TYR 95 HA 0.09 -0.04 0.56 -0.75 4.56 4.42 1uf4A1 TYR 95 HB2 0.09 0.01 0.08 -0.04 3.06 3.20 1uf4A1 TYR 95 HB3 0.09 0.11 -0.24 -0.04 2.98 2.90 1uf4A1 TYR 95 HD2 0.12 0.09 -0.54 -0.04 7.15 6.78 1uf4A1 TYR 95 HE2 0.11 0.02 -0.20 -0.04 6.85 6.74 1uf4A1 ALA 96 H 0.27 0.22 0.23 -0.55 8.40 8.57 1uf4A1 ALA 96 HA 0.13 0.14 0.91 -0.75 4.34 4.77 1uf4A1 ALA 96 HB3 -0.15 0.07 0.17 -0.04 1.41 1.46 1uf4A1 GLU 97 H 0.25 0.55 0.39 -0.55 8.60 9.24 1uf4A1 GLU 97 HA 0.42 0.17 0.88 -0.75 4.29 5.00 1uf4A1 GLU 97 HB2 0.22 -0.04 -0.06 -0.04 2.09 2.17 1uf4A1 GLU 97 HB3 0.25 -0.04 0.12 -0.04 1.99 2.28 1uf4A1 GLU 97 HG2 0.32 0.01 -0.36 -0.04 2.34 2.26 1uf4A1 GLU 97 HG3 0.30 0.07 -0.15 -0.04 2.34 2.51 1uf4A1 LEU 98 H 0.26 0.64 0.29 -0.55 8.37 9.02 1uf4A1 LEU 98 HA 0.09 0.26 1.00 -0.75 4.35 4.95 1uf4A1 LEU 98 HB2 0.01 -0.02 -0.08 -0.04 1.64 1.51 1uf4A1 LEU 98 HB3 0.10 0.04 -0.04 -0.04 1.64 1.70 1uf4A1 LEU 98 HG -0.03 -0.05 -0.35 -0.04 1.64 1.17 1uf4A1 LEU 98 HD13 -0.18 0.01 -0.08 -0.04 0.93 0.64 1uf4A1 LEU 98 HD23 -0.12 -0.01 -0.10 -0.04 0.89 0.62 1uf4A1 VAL 99 H 0.02 0.66 0.32 -0.55 8.24 8.69 1uf4A1 VAL 99 HA 0.05 0.19 0.98 -0.75 4.13 4.60 1uf4A1 VAL 99 HB 0.08 -0.03 0.03 -0.04 2.12 2.17 1uf4A1 VAL 99 HG13 0.07 0.01 -0.12 -0.04 0.97 0.88 1uf4A1 VAL 99 HG23 0.19 0.03 -0.27 -0.04 0.95 0.87 1uf4A1 VAL 100 H 0.01 0.21 0.11 -0.55 8.24 8.03 1uf4A1 VAL 100 HA -0.02 0.33 0.88 -0.75 4.13 4.56 1uf4A1 VAL 100 HB -0.01 0.00 0.13 -0.04 2.12 2.20 1uf4A1 VAL 100 HG13 -0.02 -0.03 -0.30 -0.04 0.97 0.58 1uf4A1 VAL 100 HG23 -0.03 0.01 -0.20 -0.04 0.95 0.69 1uf4A1 GLU 101 H -0.01 0.92 0.21 -0.55 8.60 9.18 1uf4A1 GLU 101 HA 0.01 0.13 0.94 -0.75 4.29 4.62 1uf4A1 GLU 101 HB2 0.01 0.03 0.10 -0.04 2.09 2.19 1uf4A1 GLU 101 HB3 0.01 0.00 0.00 -0.04 1.99 1.97 1uf4A1 GLU 101 HG2 0.03 0.00 -0.25 -0.04 2.34 2.09 1uf4A1 GLU 101 HG3 0.02 0.06 -0.20 -0.04 2.34 2.17 1uf4A1 GLY 102 H -0.00 0.20 0.12 -0.55 8.43 8.20 1uf4A1 GLY 102 HA2 -0.00 0.04 0.33 -0.51 4.01 3.86 1uf4A1 GLY 102 HA3 -0.00 0.09 0.39 -0.51 4.01 3.98 1uf4A1 GLY 103 H -0.01 0.07 -0.41 -0.55 8.43 7.53 1uf4A1 GLY 103 HA2 -0.02 -0.02 0.20 -0.51 4.01 3.66 1uf4A1 GLY 103 HA3 -0.02 0.13 0.47 -0.51 4.01 4.09 1uf4A1 VAL 104 H -0.02 0.58 -0.59 -0.55 8.24 7.66 1uf4A1 VAL 104 HA -0.03 0.11 0.80 -0.75 4.13 4.26 1uf4A1 VAL 104 HB -0.02 0.05 0.10 -0.04 2.12 2.20 1uf4A1 VAL 104 HG13 -0.03 0.02 -0.08 -0.04 0.97 0.83 1uf4A1 VAL 104 HG23 -0.02 0.03 -0.06 -0.04 0.95 0.86 1uf4A1 LYS 105 H -0.06 0.14 0.16 -0.55 8.42 8.11 1uf4A1 LYS 105 HA -0.06 0.20 0.76 -0.75 4.32 4.46 1uf4A1 LYS 105 HB2 -0.10 -0.02 0.09 -0.04 1.87 1.81 1uf4A1 LYS 105 HB3 -0.13 0.03 -0.07 -0.04 1.79 1.58 1uf4A1 LYS 105 HG2 -0.07 -0.00 -0.13 -0.04 1.46 1.21 1uf4A1 LYS 105 HG3 -0.07 0.02 -0.04 -0.04 1.46 1.34 1uf4A1 LYS 105 HD2 -0.11 -0.01 -0.03 -0.04 1.69 1.50 1uf4A1 LYS 105 HD3 -0.14 0.02 -0.08 -0.04 1.68 1.43 1uf4A1 LYS 105 HE2 -0.08 0.00 -0.08 -0.04 2.99 2.79 1uf4A1 LYS 105 HE3 -0.07 0.02 -0.04 -0.04 2.99 2.86 1uf4A1 ARG 106 H -0.07 0.78 0.42 -0.55 8.46 9.04 1uf4A1 ARG 106 HA -0.19 0.16 0.94 -0.75 4.34 4.49 1uf4A1 ARG 106 HB2 -0.05 -0.07 0.11 -0.04 1.90 1.85 1uf4A1 ARG 106 HB3 -0.32 0.02 -0.02 -0.04 1.80 1.45 1uf4A1 ARG 106 HG2 -0.07 0.08 -0.30 -0.04 1.67 1.34 1uf4A1 ARG 106 HG3 -0.02 0.02 -0.15 -0.04 1.67 1.48 1uf4A1 ARG 106 HD2 0.02 -0.01 -0.08 -0.04 3.22 3.11 1uf4A1 ARG 106 HD3 0.08 -0.04 -0.08 -0.04 3.22 3.14 1uf4A1 ARG 107 H -0.31 0.21 0.14 -0.55 8.46 7.95 1uf4A1 ARG 107 HA 0.03 0.36 1.17 -0.75 4.34 5.15 1uf4A1 ARG 107 HB2 -0.03 -0.03 -0.01 -0.04 1.90 1.80 1uf4A1 ARG 107 HB3 0.28 0.16 0.11 -0.04 1.80 2.30 1uf4A1 ARG 107 HG2 -0.36 -0.01 -0.13 -0.04 1.67 1.12 1uf4A1 ARG 107 HG3 -0.18 -0.11 -0.32 -0.04 1.67 1.02 1uf4A1 ARG 107 HD2 -0.12 0.06 -0.12 -0.04 3.22 3.01 1uf4A1 ARG 107 HD3 -0.29 0.07 -0.04 -0.04 3.22 2.92 1uf4A1 PHE 108 H 0.39 0.56 0.39 -0.55 8.34 9.14 1uf4A1 PHE 108 HA 0.13 0.22 0.87 -0.75 4.62 5.09 1uf4A1 PHE 108 HB2 0.03 -0.03 -0.02 -0.04 3.15 3.08 1uf4A1 PHE 108 HB3 -0.10 -0.04 -0.06 -0.04 3.06 2.82 1uf4A1 PHE 108 HD2 -0.00 0.11 -0.15 -0.04 7.28 7.20 1uf4A1 PHE 108 HE2 -0.02 0.11 -0.22 -0.04 7.38 7.22 1uf4A1 PHE 108 HZ -0.02 0.02 -0.10 -0.04 7.32 7.18 1uf4A1 ASN 109 H -0.14 0.30 0.18 -0.55 8.53 8.32 1uf4A1 ASN 109 HA -0.68 0.11 0.81 -0.75 4.76 4.24 1uf4A1 ASN 109 HB2 -1.27 0.08 0.08 -0.04 2.88 1.73 1uf4A1 ASN 109 HB3 -0.37 -0.09 0.26 -0.04 2.79 2.55 1uf4A1 ASN 109 HD21 -0.07 -0.04 -0.05 -0.04 7.03 6.83 1uf4A1 ASN 109 HD22 -0.44 0.05 -0.03 -0.04 7.74 7.28 1uf4A1 THR 110 H -0.28 0.60 0.38 -0.55 8.28 8.43 1uf4A1 THR 110 HA -0.26 0.27 1.27 -0.75 4.39 4.91 1uf4A1 THR 110 HB -0.77 0.03 0.04 -0.04 4.32 3.57 1uf4A1 THR 110 HG23 -0.26 0.05 -0.03 -0.04 1.22 0.94 1uf4A1 SER 111 H -0.15 0.58 0.40 -0.55 8.46 8.74 1uf4A1 SER 111 HA -0.04 0.30 0.83 -0.75 4.49 4.82 1uf4A1 SER 111 HB2 0.04 0.04 -0.09 -0.04 3.95 3.90 1uf4A1 SER 111 HB3 0.00 -0.07 -0.15 -0.04 3.93 3.67 1uf4A1 ILE 112 H 0.15 0.46 0.30 -0.55 8.25 8.60 1uf4A1 ILE 112 HA 0.03 0.26 1.14 -0.75 4.18 4.85 1uf4A1 ILE 112 HB 0.07 0.05 0.07 -0.04 1.89 2.04 1uf4A1 ILE 112 HG12 0.40 0.08 0.06 -0.04 1.49 1.99 1uf4A1 ILE 112 HG13 0.16 -0.08 -0.12 -0.04 1.21 1.12 1uf4A1 ILE 112 HG23 0.22 -0.02 -0.14 -0.04 0.93 0.94 1uf4A1 ILE 112 HD13 0.32 -0.01 -0.14 -0.04 0.88 1.01 1uf4A1 LEU 113 H -0.08 0.57 0.25 -0.55 8.37 8.56 1uf4A1 LEU 113 HA 0.05 0.32 1.06 -0.75 4.35 5.03 1uf4A1 LEU 113 HB2 -0.14 -0.06 -0.03 -0.04 1.64 1.38 1uf4A1 LEU 113 HB3 0.01 0.04 -0.13 -0.04 1.64 1.51 1uf4A1 LEU 113 HG 0.01 -0.07 -0.38 -0.04 1.64 1.16 1uf4A1 LEU 113 HD13 0.02 0.01 -0.27 -0.04 0.93 0.65 1uf4A1 LEU 113 HD23 0.11 0.03 -0.21 -0.04 0.89 0.78 1uf4A1 VAL 114 H -0.29 0.76 0.34 -0.55 8.24 8.50 1uf4A1 VAL 114 HA -0.19 0.30 0.89 -0.75 4.13 4.38 1uf4A1 VAL 114 HB -1.47 -0.04 0.08 -0.04 2.12 0.64 1uf4A1 VAL 114 HG13 -0.33 0.02 -0.36 -0.04 0.97 0.27 1uf4A1 VAL 114 HG23 -0.80 -0.00 -0.27 -0.04 0.95 -0.17 1uf4A1 ASP 115 H -0.06 0.49 0.27 -0.55 8.40 8.55 1uf4A1 ASP 115 HA 0.09 0.21 0.66 -0.75 4.63 4.83 1uf4A1 ASP 115 HB2 0.02 -0.06 0.21 -0.04 2.71 2.84 1uf4A1 ASP 115 HB3 0.00 0.08 0.14 -0.04 2.70 2.88 1uf4A1 LYS 116 H 0.04 0.19 0.11 -0.55 8.42 8.20 1uf4A1 LYS 116 HA 0.02 0.18 0.05 -0.75 4.32 3.81 1uf4A1 LYS 116 HB2 0.02 0.05 -0.11 -0.04 1.87 1.80 1uf4A1 LYS 116 HB3 0.05 0.12 -0.04 -0.04 1.79 1.88 1uf4A1 LYS 116 HG2 0.02 -0.15 0.08 -0.04 1.46 1.37 1uf4A1 LYS 116 HG3 0.02 0.00 -0.12 -0.04 1.46 1.32 1uf4A1 LYS 116 HD2 0.02 0.12 0.03 -0.04 1.69 1.81 1uf4A1 LYS 116 HD3 0.02 0.06 0.05 -0.04 1.68 1.77 1uf4A1 LYS 116 HE2 0.01 -0.09 0.03 -0.04 2.99 2.90 1uf4A1 LYS 116 HE3 0.01 -0.03 -0.00 -0.04 2.99 2.93 1uf4A1 SER 117 H 0.01 -0.09 -0.50 -0.55 8.46 7.34 1uf4A1 SER 117 HA 0.02 0.28 0.68 -0.75 4.49 4.72 1uf4A1 SER 117 HB2 0.01 -0.11 0.00 -0.04 3.95 3.81 1uf4A1 SER 117 HB3 0.02 0.03 0.03 -0.04 3.93 3.97 1uf4A1 GLY 118 H 0.00 0.42 -0.38 -0.55 8.43 7.92 1uf4A1 GLY 118 HA2 0.02 0.07 0.18 -0.51 4.01 3.77 1uf4A1 GLY 118 HA3 0.10 0.16 0.52 -0.51 4.01 4.28 1uf4A1 LYS 119 H 0.01 -0.04 -0.07 -0.55 8.42 7.76 1uf4A1 LYS 119 HA 0.09 0.24 0.97 -0.75 4.32 4.86 1uf4A1 LYS 119 HB2 0.01 -0.09 -0.04 -0.04 1.87 1.71 1uf4A1 LYS 119 HB3 0.02 0.09 -0.03 -0.04 1.79 1.83 1uf4A1 LYS 119 HG2 0.04 0.13 -0.36 -0.04 1.46 1.24 1uf4A1 LYS 119 HG3 0.03 -0.07 -0.34 -0.04 1.46 1.03 1uf4A1 LYS 119 HD2 0.01 -0.03 -0.06 -0.04 1.69 1.56 1uf4A1 LYS 119 HD3 0.01 0.02 -0.05 -0.04 1.68 1.62 1uf4A1 LYS 119 HE2 0.02 0.04 -0.07 -0.04 2.99 2.94 1uf4A1 LYS 119 HE3 0.02 0.01 -0.07 -0.04 2.99 2.91 1uf4A1 ILE 120 H 0.07 0.18 0.15 -0.55 8.25 8.10 1uf4A1 ILE 120 HA -0.03 0.17 0.59 -0.75 4.18 4.16 1uf4A1 ILE 120 HB 0.03 0.00 0.19 -0.04 1.89 2.07 1uf4A1 ILE 120 HG12 0.26 -0.01 -0.09 -0.04 1.49 1.61 1uf4A1 ILE 120 HG13 0.23 -0.03 0.05 -0.04 1.21 1.43 1uf4A1 ILE 120 HG23 0.01 -0.03 -0.08 -0.04 0.93 0.79 1uf4A1 ILE 120 HD13 0.08 -0.00 -0.03 -0.04 0.88 0.89 1uf4A1 VAL 121 H -0.10 0.81 0.47 -0.55 8.24 8.86 1uf4A1 VAL 121 HA -0.08 0.20 1.02 -0.75 4.13 4.51 1uf4A1 VAL 121 HB -0.05 0.06 0.26 -0.04 2.12 2.35 1uf4A1 VAL 121 HG13 -0.02 -0.01 -0.12 -0.04 0.97 0.78 1uf4A1 VAL 121 HG23 -0.07 -0.00 -0.04 -0.04 0.95 0.79 1uf4A1 GLY 122 H -0.24 0.15 0.02 -0.55 8.43 7.81 1uf4A1 GLY 122 HA2 -0.97 0.06 0.36 -0.51 4.01 2.95 1uf4A1 GLY 122 HA3 -1.75 0.14 0.45 -0.51 4.01 2.34 1uf4A1 LYS 123 H -0.14 0.31 0.19 -0.55 8.42 8.23 1uf4A1 LYS 123 HA -0.01 0.23 0.97 -0.75 4.32 4.76 1uf4A1 LYS 123 HB2 -0.01 -0.00 -0.11 -0.04 1.87 1.71 1uf4A1 LYS 123 HB3 -0.00 -0.02 -0.02 -0.04 1.79 1.71 1uf4A1 LYS 123 HG2 -0.07 -0.02 -0.28 -0.04 1.46 1.05 1uf4A1 LYS 123 HG3 -0.03 0.05 0.06 -0.04 1.46 1.50 1uf4A1 LYS 123 HD2 -0.03 0.00 -0.13 -0.04 1.69 1.50 1uf4A1 LYS 123 HD3 -0.06 -0.03 -0.14 -0.04 1.68 1.41 1uf4A1 LYS 123 HE2 0.15 -0.02 -0.11 -0.04 2.99 2.96 1uf4A1 LYS 123 HE3 0.06 0.00 -0.10 -0.04 2.99 2.92 1uf4A1 TYR 124 H 0.04 0.59 0.37 -0.55 8.29 8.74 1uf4A1 TYR 124 HA -0.06 0.17 0.74 -0.75 4.56 4.66 1uf4A1 TYR 124 HB2 0.04 0.12 -0.10 -0.04 3.06 3.08 1uf4A1 TYR 124 HB3 -0.02 -0.05 -0.06 -0.04 2.98 2.81 1uf4A1 TYR 124 HD2 -0.09 0.04 -0.14 -0.04 7.15 6.93 1uf4A1 TYR 124 HE2 -0.30 -0.03 -0.09 -0.04 6.85 6.39 1uf4A1 ARG 125 H -0.92 0.26 0.14 -0.55 8.46 7.39 1uf4A1 ARG 125 HA -0.49 0.25 1.02 -0.75 4.34 4.36 1uf4A1 ARG 125 HB2 -0.63 -0.18 0.16 -0.04 1.90 1.21 1uf4A1 ARG 125 HB3 -0.54 0.11 0.03 -0.04 1.80 1.36 1uf4A1 ARG 125 HG2 -0.42 0.01 -0.12 -0.04 1.67 1.09 1uf4A1 ARG 125 HG3 -0.40 -0.02 -0.43 -0.04 1.67 0.78 1uf4A1 ARG 125 HD2 -0.71 -0.05 -0.10 -0.04 3.22 2.33 1uf4A1 ARG 125 HD3 -2.30 0.05 -0.09 -0.04 3.22 0.84 1uf4A1 LYS 126 H -0.36 0.71 0.32 -0.55 8.42 8.53 1uf4A1 LYS 126 HA -0.10 -0.08 0.39 -0.75 4.32 3.78 1uf4A1 LYS 126 HB2 -0.12 0.05 0.19 -0.04 1.87 1.95 1uf4A1 LYS 126 HB3 -0.13 -0.01 0.15 -0.04 1.79 1.76 1uf4A1 LYS 126 HG2 0.05 0.03 -0.37 -0.04 1.46 1.13 1uf4A1 LYS 126 HG3 0.14 -0.05 0.06 -0.04 1.46 1.58 1uf4A1 LYS 126 HD2 -0.01 -0.07 -0.01 -0.04 1.69 1.56 1uf4A1 LYS 126 HD3 -0.01 0.01 -0.06 -0.04 1.68 1.58 1uf4A1 LYS 126 HE2 0.17 0.27 0.12 -0.04 2.99 3.51 1uf4A1 LYS 126 HE3 0.20 0.08 0.06 -0.04 2.99 3.29 1uf4A1 ILE 127 H 0.05 0.06 0.25 -0.55 8.25 8.06 1uf4A1 ILE 127 HA -0.21 0.06 0.87 -0.75 4.18 4.15 1uf4A1 ILE 127 HB -0.20 -0.06 0.15 -0.04 1.89 1.75 1uf4A1 ILE 127 HG12 -0.33 0.21 0.07 -0.04 1.49 1.40 1uf4A1 ILE 127 HG13 -0.44 0.14 0.07 -0.04 1.21 0.94 1uf4A1 ILE 127 HG23 -0.47 0.01 -0.11 -0.04 0.93 0.32 1uf4A1 ILE 127 HD13 -0.97 -0.04 -0.06 -0.04 0.88 -0.22 1uf4A1 HIS 128 H 0.09 0.00 0.04 -0.55 8.41 8.00 1uf4A1 HIS 128 HA -0.17 0.24 0.85 -0.75 4.63 4.80 1uf4A1 HIS 128 HB2 -0.06 -0.11 0.08 -0.04 3.26 3.14 1uf4A1 HIS 128 HB3 -0.34 0.07 -0.08 -0.04 3.20 2.81 1uf4A1 HIS 128 HD2 -1.23 0.07 -0.05 -0.04 6.97 5.72 1uf4A1 HIS 128 HE1 0.06 -0.01 -0.01 -0.04 7.75 7.75 1uf4A1 LEU 129 H 0.01 0.29 0.00 -0.55 8.37 8.12 1uf4A1 LEU 129 HA 0.09 0.06 0.58 -0.75 4.35 4.33 1uf4A1 LEU 129 HB2 0.03 0.02 0.06 -0.04 1.64 1.71 1uf4A1 LEU 129 HB3 0.04 -0.02 -0.22 -0.04 1.64 1.40 1uf4A1 LEU 129 HG 0.02 0.00 -0.28 -0.04 1.64 1.34 1uf4A1 LEU 129 HD13 0.08 0.02 -0.41 -0.04 0.93 0.57 1uf4A1 LEU 129 HD23 0.07 -0.00 -0.29 -0.04 0.89 0.63 1uf4A1 PRO 130 HA 0.18 0.16 0.55 -0.51 4.44 4.81 1uf4A1 PRO 130 HB2 0.35 -0.02 0.12 -0.04 2.28 2.69 1uf4A1 PRO 130 HB3 0.30 0.03 0.07 -0.04 2.02 2.37 1uf4A1 PRO 130 HG2 0.22 0.00 -0.06 -0.04 2.03 2.14 1uf4A1 PRO 130 HG3 0.38 -0.03 0.09 -0.04 2.03 2.42 1uf4A1 PRO 130 HD2 0.11 0.01 0.20 -0.04 3.68 3.96 1uf4A1 PRO 130 HD3 0.20 0.34 0.30 -0.04 3.65 4.45 1uf4A1 GLY 131 H 0.21 0.07 0.17 -0.55 8.43 8.33 1uf4A1 GLY 131 HA2 0.29 -0.05 0.40 -0.51 4.01 4.15 1uf4A1 GLY 131 HA3 -0.18 0.28 0.77 -0.51 4.01 4.37 1uf4A1 HIS 132 H -0.25 0.26 0.27 -0.55 8.41 8.15 1uf4A1 HIS 132 HA 0.03 0.19 0.80 -0.75 4.63 4.90 1uf4A1 HIS 132 HB2 0.03 -0.13 0.17 -0.04 3.26 3.30 1uf4A1 HIS 132 HB3 0.04 0.02 0.05 -0.04 3.20 3.27 1uf4A1 HIS 132 HD2 0.07 -0.02 0.10 -0.04 6.97 7.08 1uf4A1 HIS 132 HE1 0.04 -0.08 -0.12 -0.04 7.75 7.54 1uf4A1 LYS 133 H 0.13 0.04 0.18 -0.55 8.42 8.21 1uf4A1 LYS 133 HA -0.09 0.20 0.92 -0.75 4.32 4.60 1uf4A1 LYS 133 HB2 0.03 -0.01 0.02 -0.04 1.87 1.87 1uf4A1 LYS 133 HB3 0.03 0.00 -0.06 -0.04 1.79 1.73 1uf4A1 LYS 133 HG2 -0.03 0.03 -0.13 -0.04 1.46 1.28 1uf4A1 LYS 133 HG3 -0.00 0.02 -0.05 -0.04 1.46 1.39 1uf4A1 LYS 133 HD2 -0.01 -0.04 -0.03 -0.04 1.69 1.57 1uf4A1 LYS 133 HD3 -0.07 -0.06 0.05 -0.04 1.68 1.56 1uf4A1 LYS 133 HE2 -0.05 -0.04 -0.03 -0.04 2.99 2.83 1uf4A1 LYS 133 HE3 -0.07 0.17 -0.72 -0.04 2.99 2.33 1uf4A1 GLU 134 H 0.18 0.01 0.13 -0.55 8.60 8.37 1uf4A1 GLU 134 HA 0.17 0.24 1.00 -0.75 4.29 4.95 1uf4A1 GLU 134 HB2 0.12 -0.02 0.04 -0.04 2.09 2.19 1uf4A1 GLU 134 HB3 0.14 0.04 0.06 -0.04 1.99 2.20 1uf4A1 GLU 134 HG2 0.09 0.09 -0.09 -0.04 2.34 2.39 1uf4A1 GLU 134 HG3 0.08 -0.08 -0.12 -0.04 2.34 2.18 1uf4A1 TYR 135 H 0.34 0.14 0.11 -0.55 8.29 8.33 1uf4A1 TYR 135 HA 0.23 0.01 0.32 -0.75 4.56 4.37 1uf4A1 TYR 135 HB2 -0.01 0.04 0.09 -0.04 3.06 3.14 1uf4A1 TYR 135 HB3 -0.03 -0.00 0.10 -0.04 2.98 3.01 1uf4A1 TYR 135 HD2 0.03 -0.02 -0.08 -0.04 7.15 7.03 1uf4A1 TYR 135 HE2 0.01 0.02 -0.06 -0.04 6.85 6.78 1uf4A1 GLU 136 H -0.40 0.19 0.06 -0.55 8.60 7.90 1uf4A1 GLU 136 HA -0.20 0.16 0.89 -0.75 4.29 4.39 1uf4A1 GLU 136 HB2 -0.48 -0.02 0.21 -0.04 2.09 1.76 1uf4A1 GLU 136 HB3 -0.04 -0.02 0.09 -0.04 1.99 1.98 1uf4A1 GLU 136 HG2 -0.12 0.14 -0.30 -0.04 2.34 2.02 1uf4A1 GLU 136 HG3 -0.76 0.03 -0.01 -0.04 2.34 1.57 1uf4A1 ALA 137 H -0.35 0.20 -0.01 -0.55 8.40 7.70 1uf4A1 ALA 137 HA -0.45 0.09 0.27 -0.75 4.34 3.49 1uf4A1 ALA 137 HB3 0.05 0.01 0.04 -0.04 1.41 1.47 1uf4A1 TYR 138 H 0.13 -0.03 -0.37 -0.55 8.29 7.48 1uf4A1 TYR 138 HA -0.06 0.11 0.44 -0.75 4.56 4.30 1uf4A1 TYR 138 HB2 -0.05 0.02 0.04 -0.04 3.06 3.02 1uf4A1 TYR 138 HB3 -0.08 -0.06 0.04 -0.04 2.98 2.85 1uf4A1 TYR 138 HD2 -0.10 -0.05 -0.11 -0.04 7.15 6.85 1uf4A1 TYR 138 HE2 -0.13 0.05 -0.10 -0.04 6.85 6.63 1uf4A1 ARG 139 H -0.86 0.18 -0.10 -0.55 8.46 7.12 1uf4A1 ARG 139 HA -0.61 0.05 0.43 -0.75 4.34 3.45 1uf4A1 ARG 139 HB2 -0.45 -0.01 -0.06 -0.04 1.90 1.34 1uf4A1 ARG 139 HB3 -0.62 0.14 0.10 -0.04 1.80 1.38 1uf4A1 ARG 139 HG2 -1.28 -0.03 0.03 -0.04 1.67 0.35 1uf4A1 ARG 139 HG3 -1.33 -0.07 0.10 -0.04 1.67 0.34 1uf4A1 ARG 139 HD2 -0.66 -0.05 0.06 -0.04 3.22 2.53 1uf4A1 ARG 139 HD3 -0.48 -0.05 0.06 -0.04 3.22 2.71 1uf4A1 PRO 140 HA 0.03 0.10 0.48 -0.51 4.44 4.54 1uf4A1 PRO 140 HB2 0.20 0.02 0.08 -0.04 2.28 2.54 1uf4A1 PRO 140 HB3 0.05 0.01 0.15 -0.04 2.02 2.18 1uf4A1 PRO 140 HG2 -0.07 0.05 0.05 -0.04 2.03 2.02 1uf4A1 PRO 140 HG3 0.08 -0.01 0.08 -0.04 2.03 2.14 1uf4A1 PRO 140 HD2 -0.33 0.02 0.27 -0.04 3.68 3.60 1uf4A1 PRO 140 HD3 -0.07 0.18 0.23 -0.04 3.65 3.95 1uf4A1 PHE 141 H -0.42 0.16 -0.37 -0.55 8.34 7.15 1uf4A1 PHE 141 HA 0.05 0.10 0.49 -0.75 4.62 4.50 1uf4A1 PHE 141 HB2 -0.04 0.04 0.09 -0.04 3.15 3.20 1uf4A1 PHE 141 HB3 0.01 0.11 -0.05 -0.04 3.06 3.09 1uf4A1 PHE 141 HD2 0.03 0.14 -0.22 -0.04 7.28 7.20 1uf4A1 PHE 141 HE2 0.11 -0.03 -0.00 -0.04 7.38 7.41 1uf4A1 PHE 141 HZ 0.04 0.33 0.07 -0.04 7.32 7.72 1uf4A1 GLN 142 H 0.20 0.58 0.23 -0.55 8.47 8.94 1uf4A1 GLN 142 HA 0.15 0.06 0.60 -0.75 4.36 4.42 1uf4A1 GLN 142 HB2 0.26 0.09 -0.28 -0.04 2.15 2.18 1uf4A1 GLN 142 HB3 0.34 -0.14 -0.01 -0.04 2.02 2.16 1uf4A1 GLN 142 HG2 0.26 0.11 0.03 -0.04 2.40 2.76 1uf4A1 GLN 142 HG3 0.43 -0.09 -0.16 -0.04 2.39 2.53 1uf4A1 GLN 142 HE21 -0.35 0.28 -0.16 -0.04 6.97 6.69 1uf4A1 GLN 142 HE22 0.04 0.07 -0.19 -0.04 7.69 7.57 1uf4A1 HIS 143 H 0.32 0.09 -0.05 -0.55 8.41 8.23 1uf4A1 HIS 143 HA 0.14 0.19 0.52 -0.75 4.63 4.72 1uf4A1 HIS 143 HB2 0.22 0.13 -0.11 -0.04 3.26 3.46 1uf4A1 HIS 143 HB3 0.16 -0.14 0.24 -0.04 3.20 3.42 1uf4A1 HIS 143 HD2 0.14 -0.09 0.00 -0.04 6.97 6.98 1uf4A1 HIS 143 HE1 0.40 -0.01 -0.02 -0.04 7.75 8.07 1uf4A1 LEU 144 H -0.01 0.76 0.06 -0.55 8.37 8.63 1uf4A1 LEU 144 HA -0.44 0.33 0.81 -0.75 4.35 4.29 1uf4A1 LEU 144 HB2 -0.30 0.12 0.12 -0.04 1.64 1.54 1uf4A1 LEU 144 HB3 -0.56 -0.02 0.15 -0.04 1.64 1.17 1uf4A1 LEU 144 HG -0.03 -0.16 -0.22 -0.04 1.64 1.18 1uf4A1 LEU 144 HD13 0.28 0.04 -0.17 -0.04 0.93 1.04 1uf4A1 LEU 144 HD23 -0.14 0.06 -0.44 -0.04 0.89 0.32 1uf4A1 GLU 145 H -0.36 0.30 -0.26 -0.55 8.60 7.74 1uf4A1 GLU 145 HA -0.00 0.02 0.41 -0.75 4.29 3.96 1uf4A1 GLU 145 HB2 -0.15 0.24 0.06 -0.04 2.09 2.20 1uf4A1 GLU 145 HB3 0.17 0.00 -0.07 -0.04 1.99 2.05 1uf4A1 GLU 145 HG2 0.22 -0.03 -0.04 -0.04 2.34 2.45 1uf4A1 GLU 145 HG3 0.01 -0.02 -0.06 -0.04 2.34 2.23 1uf4A1 LYS 146 H -0.16 0.28 -0.11 -0.55 8.42 7.88 1uf4A1 LYS 146 HA -0.01 0.09 0.30 -0.75 4.32 3.95 1uf4A1 LYS 146 HB2 -0.09 0.05 -0.10 -0.04 1.87 1.69 1uf4A1 LYS 146 HB3 -0.04 -0.02 -0.01 -0.04 1.79 1.68 1uf4A1 LYS 146 HG2 -0.00 -0.01 -0.05 -0.04 1.46 1.36 1uf4A1 LYS 146 HG3 -0.04 0.12 -0.24 -0.04 1.46 1.25 1uf4A1 LYS 146 HD2 -0.01 -0.08 -0.38 -0.04 1.69 1.18 1uf4A1 LYS 146 HD3 0.01 -0.08 -0.10 -0.04 1.68 1.47 1uf4A1 LYS 146 HE2 0.05 0.05 -0.26 -0.04 2.99 2.78 1uf4A1 LYS 146 HE3 0.06 -0.10 -0.05 -0.04 2.99 2.87 1uf4A1 ARG 147 H -0.30 0.10 -0.75 -0.55 8.46 6.96 1uf4A1 ARG 147 HA -0.12 0.17 0.79 -0.75 4.34 4.43 1uf4A1 ARG 147 HB2 -0.23 0.04 0.06 -0.04 1.90 1.73 1uf4A1 ARG 147 HB3 -0.71 0.09 0.14 -0.04 1.80 1.28 1uf4A1 ARG 147 HG2 -0.11 -0.01 -0.30 -0.04 1.67 1.22 1uf4A1 ARG 147 HG3 -0.08 -0.01 0.03 -0.04 1.67 1.56 1uf4A1 ARG 147 HD2 -0.08 0.03 0.03 -0.04 3.22 3.16 1uf4A1 ARG 147 HD3 -0.34 -0.02 0.01 -0.04 3.22 2.82 1uf4A1 TYR 148 H -0.51 0.32 0.12 -0.55 8.29 7.67 1uf4A1 TYR 148 HA -0.18 0.07 0.49 -0.75 4.56 4.19 1uf4A1 TYR 148 HB2 -0.60 -0.01 0.01 -0.04 3.06 2.42 1uf4A1 TYR 148 HB3 -0.22 -0.05 0.07 -0.04 2.98 2.73 1uf4A1 TYR 148 HD2 -0.11 -0.02 -0.14 -0.04 7.15 6.83 1uf4A1 TYR 148 HE2 0.11 0.04 0.00 -0.04 6.85 6.97 1uf4A1 PHE 149 H 0.01 0.42 -0.46 -0.55 8.34 7.75 1uf4A1 PHE 149 HA 0.06 0.07 0.58 -0.75 4.62 4.58 1uf4A1 PHE 149 HB2 0.03 0.08 -0.13 -0.04 3.15 3.08 1uf4A1 PHE 149 HB3 0.07 -0.01 -0.10 -0.04 3.06 2.99 1uf4A1 PHE 149 HD2 0.10 -0.03 -0.23 -0.04 7.28 7.08 1uf4A1 PHE 149 HE2 -0.10 -0.03 -0.07 -0.04 7.38 7.13 1uf4A1 PHE 149 HZ -0.14 -0.04 -0.06 -0.04 7.32 7.04 1uf4A1 GLU 150 H 0.06 0.57 0.24 -0.55 8.60 8.92 1uf4A1 GLU 150 HA 0.03 0.19 0.80 -0.75 4.29 4.55 1uf4A1 GLU 150 HB2 -0.28 0.01 0.08 -0.04 2.09 1.85 1uf4A1 GLU 150 HB3 0.01 0.04 0.08 -0.04 1.99 2.08 1uf4A1 GLU 150 HG2 -0.08 0.04 0.02 -0.04 2.34 2.28 1uf4A1 GLU 150 HG3 -0.19 -0.07 0.05 -0.04 2.34 2.09 1uf4A1 PRO 151 HA -0.00 0.10 0.53 -0.51 4.44 4.56 1uf4A1 PRO 151 HB2 -0.02 -0.01 0.12 -0.04 2.28 2.33 1uf4A1 PRO 151 HB3 -0.07 0.13 0.20 -0.04 2.02 2.24 1uf4A1 PRO 151 HG2 -0.01 -0.00 0.13 -0.04 2.03 2.10 1uf4A1 PRO 151 HG3 -0.00 0.03 0.10 -0.04 2.03 2.12 1uf4A1 PRO 151 HD2 0.03 0.05 0.23 -0.04 3.68 3.95 1uf4A1 PRO 151 HD3 0.02 0.19 0.27 -0.04 3.65 4.09 1uf4A1 GLY 152 H -0.13 0.67 0.15 -0.55 8.43 8.57 1uf4A1 GLY 152 HA2 -0.34 -0.11 0.26 -0.51 4.01 3.31 1uf4A1 GLY 152 HA3 -0.40 0.33 0.15 -0.51 4.01 3.59 1uf4A1 ASP 153 H -0.48 0.07 0.13 -0.55 8.40 7.57 1uf4A1 ASP 153 HA -0.12 0.26 0.93 -0.75 4.63 4.95 1uf4A1 ASP 153 HB2 -0.04 -0.01 0.18 -0.04 2.71 2.80 1uf4A1 ASP 153 HB3 0.01 0.11 0.02 -0.04 2.70 2.80 1uf4A1 LEU 154 H -0.28 0.08 -0.10 -0.55 8.37 7.52 1uf4A1 LEU 154 HA -0.10 0.23 0.90 -0.75 4.35 4.64 1uf4A1 LEU 154 HB2 -0.14 -0.04 0.09 -0.04 1.64 1.51 1uf4A1 LEU 154 HB3 -0.02 0.07 0.13 -0.04 1.64 1.78 1uf4A1 LEU 154 HG -0.29 -0.16 -0.16 -0.04 1.64 1.00 1uf4A1 LEU 154 HD13 -0.10 -0.01 -0.22 -0.04 0.93 0.56 1uf4A1 LEU 154 HD23 -0.08 0.05 -0.11 -0.04 0.89 0.71 1uf4A1 GLY 155 H -0.22 0.04 -0.14 -0.55 8.43 7.57 1uf4A1 GLY 155 HA2 -0.26 0.03 0.26 -0.51 4.01 3.53 1uf4A1 GLY 155 HA3 -0.08 0.10 0.47 -0.51 4.01 4.00 1uf4A1 PHE 156 H 0.14 0.15 0.03 -0.55 8.34 8.10 1uf4A1 PHE 156 HA -0.01 0.19 0.90 -0.75 4.62 4.95 1uf4A1 PHE 156 HB2 -0.02 -0.03 0.17 -0.04 3.15 3.23 1uf4A1 PHE 156 HB3 -0.10 0.08 0.11 -0.04 3.06 3.11 1uf4A1 PHE 156 HD2 -0.10 0.07 0.01 -0.04 7.28 7.22 1uf4A1 PHE 156 HE2 0.08 -0.05 -0.02 -0.04 7.38 7.35 1uf4A1 PHE 156 HZ -0.04 -0.05 -0.04 -0.04 7.32 7.15 1uf4A1 PRO 157 HA -0.12 0.09 0.56 -0.51 4.44 4.46 1uf4A1 PRO 157 HB2 -0.70 0.01 -0.00 -0.04 2.28 1.55 1uf4A1 PRO 157 HB3 -0.16 0.05 0.09 -0.04 2.02 1.96 1uf4A1 PRO 157 HG2 0.08 -0.05 -0.00 -0.04 2.03 2.02 1uf4A1 PRO 157 HG3 0.12 0.09 0.09 -0.04 2.03 2.28 1uf4A1 PRO 157 HD2 0.16 0.07 0.08 -0.04 3.68 3.95 1uf4A1 PRO 157 HD3 0.03 0.32 -0.48 -0.04 3.65 3.48 1uf4A1 VAL 158 H -0.29 0.22 0.19 -0.55 8.24 7.81 1uf4A1 VAL 158 HA -0.10 0.23 0.86 -0.75 4.13 4.37 1uf4A1 VAL 158 HB -0.08 0.01 0.08 -0.04 2.12 2.08 1uf4A1 VAL 158 HG13 -0.02 -0.00 -0.40 -0.04 0.97 0.50 1uf4A1 VAL 158 HG23 -0.03 0.02 -0.21 -0.04 0.95 0.69 1uf4A1 TYR 159 H 0.10 0.77 0.31 -0.55 8.29 8.92 1uf4A1 TYR 159 HA -0.01 0.21 1.14 -0.75 4.56 5.15 1uf4A1 TYR 159 HB2 -0.03 -0.06 -0.07 -0.04 3.06 2.87 1uf4A1 TYR 159 HB3 -0.01 0.12 0.13 -0.04 2.98 3.18 1uf4A1 TYR 159 HD2 -0.01 0.06 -0.01 -0.04 7.15 7.15 1uf4A1 TYR 159 HE2 0.02 0.04 -0.07 -0.04 6.85 6.80 1uf4A1 ASP 160 H 0.13 0.17 0.20 -0.55 8.40 8.35 1uf4A1 ASP 160 HA 0.02 0.20 0.61 -0.75 4.63 4.70 1uf4A1 ASP 160 HB2 0.04 -0.01 0.18 -0.04 2.71 2.89 1uf4A1 ASP 160 HB3 0.02 -0.08 -0.02 -0.04 2.70 2.58 1uf4A1 VAL 161 H -0.03 0.86 0.18 -0.55 8.24 8.70 1uf4A1 VAL 161 HA -0.02 0.08 0.80 -0.75 4.13 4.24 1uf4A1 VAL 161 HB -0.19 0.07 0.08 -0.04 2.12 2.03 1uf4A1 VAL 161 HG13 -0.07 -0.02 -0.17 -0.04 0.97 0.66 1uf4A1 VAL 161 HG23 -0.07 0.02 -0.33 -0.04 0.95 0.53 1uf4A1 ASP 162 H -0.01 0.13 0.03 -0.55 8.40 8.01 1uf4A1 ASP 162 HA -0.01 0.02 0.37 -0.75 4.63 4.25 1uf4A1 ASP 162 HB2 -0.01 0.16 -0.03 -0.04 2.71 2.78 1uf4A1 ASP 162 HB3 -0.00 0.10 0.15 -0.04 2.70 2.90 1uf4A1 ALA 163 H -0.01 0.03 -0.09 -0.55 8.40 7.78 1uf4A1 ALA 163 HA -0.01 -0.03 0.27 -0.75 4.34 3.81 1uf4A1 ALA 163 HB3 -0.01 0.10 -0.02 -0.04 1.41 1.43 1uf4A1 ALA 164 H -0.04 0.22 -0.64 -0.55 8.40 7.39 1uf4A1 ALA 164 HA -0.03 0.17 0.92 -0.75 4.34 4.65 1uf4A1 ALA 164 HB3 -0.10 0.03 -0.07 -0.04 1.41 1.23 1uf4A1 LYS 165 H -0.00 0.20 0.14 -0.55 8.42 8.20 1uf4A1 LYS 165 HA -0.00 0.21 0.72 -0.75 4.32 4.50 1uf4A1 LYS 165 HB2 0.01 0.03 0.22 -0.04 1.87 2.09 1uf4A1 LYS 165 HB3 0.00 0.08 -0.11 -0.04 1.79 1.72 1uf4A1 LYS 165 HG2 0.00 -0.08 -0.15 -0.04 1.46 1.20 1uf4A1 LYS 165 HG3 0.00 -0.04 -0.01 -0.04 1.46 1.38 1uf4A1 LYS 165 HD2 0.00 -0.08 -0.04 -0.04 1.69 1.54 1uf4A1 LYS 165 HD3 0.00 0.18 0.02 -0.04 1.68 1.84 1uf4A1 LYS 165 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.92 1uf4A1 LYS 165 HE3 -0.00 0.11 -0.15 -0.04 2.99 2.90 1uf4A1 MET 166 H 0.00 0.92 0.39 -0.55 8.47 9.24 1uf4A1 MET 166 HA -0.02 0.28 1.19 -0.75 4.52 5.22 1uf4A1 MET 166 HB2 -0.08 -0.02 -0.00 -0.04 2.15 2.00 1uf4A1 MET 166 HB3 -0.10 0.02 -0.11 -0.04 2.03 1.80 1uf4A1 MET 166 HG2 -0.16 -0.01 -0.17 -0.04 2.63 2.26 1uf4A1 MET 166 HG3 -0.15 -0.02 -0.49 -0.04 2.56 1.86 1uf4A1 MET 166 HE3 -0.58 -0.01 -0.21 -0.04 2.10 1.26 1uf4A1 GLY 167 H -0.01 0.72 0.48 -0.55 8.43 9.07 1uf4A1 GLY 167 HA2 -0.01 0.26 1.01 -0.51 4.01 4.77 1uf4A1 GLY 167 HA3 -0.04 0.04 0.32 -0.51 4.01 3.82 1uf4A1 MET 168 H -0.11 0.32 0.14 -0.55 8.47 8.27 1uf4A1 MET 168 HA -0.18 0.41 1.13 -0.75 4.52 5.12 1uf4A1 MET 168 HB2 -0.05 -0.02 -0.05 -0.04 2.15 1.98 1uf4A1 MET 168 HB3 -0.07 -0.03 -0.11 -0.04 2.03 1.78 1uf4A1 MET 168 HG2 -0.03 0.08 -0.22 -0.04 2.63 2.42 1uf4A1 MET 168 HG3 0.05 -0.02 -0.46 -0.04 2.56 2.09 1uf4A1 MET 168 HE3 0.14 0.01 -0.48 -0.04 2.10 1.73 1uf4A1 PHE 169 H -0.51 0.63 0.22 -0.55 8.34 8.12 1uf4A1 PHE 169 HA -0.26 0.12 0.65 -0.75 4.62 4.37 1uf4A1 PHE 169 HB2 -0.13 -0.11 -0.19 -0.04 3.15 2.68 1uf4A1 PHE 169 HB3 -0.41 0.10 -0.33 -0.04 3.06 2.38 1uf4A1 PHE 169 HD2 -0.20 -0.05 -0.57 -0.04 7.28 6.42 1uf4A1 PHE 169 HE2 0.07 0.08 -0.25 -0.04 7.38 7.24 1uf4A1 PHE 169 HZ 0.18 0.04 -0.12 -0.04 7.32 7.38 1uf4A1 ILE 170 H 0.41 0.14 0.04 -0.55 8.25 8.29 1uf4A1 ILE 170 HA 0.11 0.20 1.01 -0.75 4.18 4.75 1uf4A1 ILE 170 HB 0.23 -0.08 0.11 -0.04 1.89 2.11 1uf4A1 ILE 170 HG12 0.10 0.10 -0.17 -0.04 1.49 1.47 1uf4A1 ILE 170 HG13 0.45 -0.03 -0.49 -0.04 1.21 1.09 1uf4A1 ILE 170 HG23 0.08 -0.01 -0.10 -0.04 0.93 0.86 1uf4A1 ILE 170 HD13 -0.04 -0.02 -0.20 -0.04 0.88 0.58 1uf4A1 ALA 171 H 0.34 0.71 0.22 -0.55 8.40 9.13 1uf4A1 ALA 171 HA 0.38 0.10 0.36 -0.75 4.34 4.43 1uf4A1 ALA 171 HB3 0.21 0.02 0.11 -0.04 1.41 1.71 1uf4A1 ASN 172 H 0.24 0.14 0.25 -0.55 8.53 8.62 1uf4A1 ASN 172 HA 0.20 0.05 0.36 -0.75 4.76 4.61 1uf4A1 ASN 172 HB2 0.27 -0.02 0.18 -0.04 2.88 3.27 1uf4A1 ASN 172 HB3 0.30 0.16 0.19 -0.04 2.79 3.39 1uf4A1 ASN 172 HD21 0.31 0.02 -0.02 -0.04 7.03 7.30 1uf4A1 ASN 172 HD22 0.22 -0.01 0.04 -0.04 7.74 7.95 1uf4A1 ASP 173 H 0.35 0.49 -0.21 -0.55 8.40 8.48 1uf4A1 ASP 173 HA 0.43 0.02 0.38 -0.75 4.63 4.71 1uf4A1 ASP 173 HB2 0.39 -0.11 -0.04 -0.04 2.71 2.91 1uf4A1 ASP 173 HB3 0.32 0.08 -0.00 -0.04 2.70 3.06 1uf4A1 ARG 174 H 0.14 0.54 -0.46 -0.55 8.46 8.13 1uf4A1 ARG 174 HA -0.10 0.04 0.17 -0.75 4.34 3.70 1uf4A1 ARG 174 HB2 -0.17 0.01 -0.12 -0.04 1.90 1.58 1uf4A1 ARG 174 HB3 -0.72 -0.05 -0.12 -0.04 1.80 0.86 1uf4A1 ARG 174 HG2 0.06 0.11 -0.14 -0.04 1.67 1.66 1uf4A1 ARG 174 HG3 0.02 -0.01 -0.33 -0.04 1.67 1.31 1uf4A1 ARG 174 HD2 0.06 0.00 -0.18 -0.04 3.22 3.06 1uf4A1 ARG 174 HD3 0.19 -0.04 -0.17 -0.04 3.22 3.16 1uf4A1 ARG 175 H 0.13 0.54 -0.45 -0.55 8.46 8.13 1uf4A1 ARG 175 HA -0.12 0.11 0.53 -0.75 4.34 4.10 1uf4A1 ARG 175 HB2 -0.29 0.10 0.04 -0.04 1.90 1.71 1uf4A1 ARG 175 HB3 -0.40 -0.05 0.07 -0.04 1.80 1.39 1uf4A1 ARG 175 HG2 -0.11 0.03 -0.09 -0.04 1.67 1.46 1uf4A1 ARG 175 HG3 -0.00 -0.03 -0.08 -0.04 1.67 1.51 1uf4A1 ARG 175 HD2 -0.05 -0.00 -0.01 -0.04 3.22 3.12 1uf4A1 ARG 175 HD3 -0.13 -0.01 -0.05 -0.04 3.22 2.99 1uf4A1 TRP 176 H 0.27 0.55 -0.24 -0.55 7.97 8.01 1uf4A1 TRP 176 HA -0.09 0.23 0.88 -0.75 4.62 4.88 1uf4A1 TRP 176 HB2 -0.26 0.05 0.23 -0.04 3.23 3.21 1uf4A1 TRP 176 HB3 -0.23 -0.11 0.05 -0.04 3.23 2.90 1uf4A1 TRP 176 HD1 -0.18 0.11 0.02 -0.04 7.22 7.13 1uf4A1 TRP 176 HE1 -0.04 -0.03 -0.14 -0.04 10.20 9.94 1uf4A1 TRP 176 HE3 -0.09 -0.04 0.01 -0.04 7.59 7.43 1uf4A1 TRP 176 HZ2 0.03 -0.01 -0.07 -0.04 7.44 7.34 1uf4A1 TRP 176 HZ3 0.01 0.02 -0.01 -0.04 7.13 7.11 1uf4A1 TRP 176 HH2 0.04 0.00 -0.03 -0.04 7.19 7.16 1uf4A1 PRO 177 HA 0.06 0.11 0.35 -0.51 4.44 4.44 1uf4A1 PRO 177 HB2 -0.08 0.03 -0.03 -0.04 2.28 2.17 1uf4A1 PRO 177 HB3 -0.13 0.08 0.06 -0.04 2.02 1.99 1uf4A1 PRO 177 HG2 0.01 -0.03 0.07 -0.04 2.03 2.03 1uf4A1 PRO 177 HG3 -0.09 0.07 0.06 -0.04 2.03 2.03 1uf4A1 PRO 177 HD2 -0.05 0.07 0.29 -0.04 3.68 3.95 1uf4A1 PRO 177 HD3 -0.15 0.29 0.18 -0.04 3.65 3.92 1uf4A1 GLU 178 H 0.14 0.12 -0.32 -0.55 8.60 8.00 1uf4A1 GLU 178 HA -0.02 0.08 0.37 -0.75 4.29 3.97 1uf4A1 GLU 178 HB2 0.12 -0.04 0.02 -0.04 2.09 2.15 1uf4A1 GLU 178 HB3 0.01 0.04 -0.05 -0.04 1.99 1.95 1uf4A1 GLU 178 HG2 0.09 0.12 0.01 -0.04 2.34 2.51 1uf4A1 GLU 178 HG3 0.04 -0.00 0.00 -0.04 2.34 2.33 1uf4A1 ALA 179 H 0.02 0.23 -0.22 -0.55 8.40 7.88 1uf4A1 ALA 179 HA -1.32 0.02 0.37 -0.75 4.34 2.66 1uf4A1 ALA 179 HB3 -0.15 0.04 0.06 -0.04 1.41 1.32 1uf4A1 TRP 180 H 0.24 0.30 -0.21 -0.55 7.97 7.75 1uf4A1 TRP 180 HA -0.07 0.03 0.27 -0.75 4.62 4.10 1uf4A1 TRP 180 HB2 -0.10 0.06 0.05 -0.04 3.23 3.20 1uf4A1 TRP 180 HB3 -0.07 0.08 -0.11 -0.04 3.23 3.09 1uf4A1 TRP 180 HD1 -0.10 0.17 -0.18 -0.04 7.22 7.07 1uf4A1 TRP 180 HE1 -0.24 0.32 0.01 -0.04 10.20 10.25 1uf4A1 TRP 180 HE3 -0.02 0.09 -0.28 -0.04 7.59 7.33 1uf4A1 TRP 180 HZ2 -0.36 -0.06 -0.19 -0.04 7.44 6.79 1uf4A1 TRP 180 HZ3 0.02 0.07 -0.29 -0.04 7.13 6.88 1uf4A1 TRP 180 HH2 -0.05 -0.05 -0.09 -0.04 7.19 6.96 1uf4A1 ARG 181 H 0.08 0.58 -0.16 -0.55 8.46 8.41 1uf4A1 ARG 181 HA 0.05 0.06 0.34 -0.75 4.34 4.04 1uf4A1 ARG 181 HB2 -0.06 0.11 0.09 -0.04 1.90 2.00 1uf4A1 ARG 181 HB3 -0.06 0.00 0.09 -0.04 1.80 1.80 1uf4A1 ARG 181 HG2 -0.18 -0.04 -0.04 -0.04 1.67 1.36 1uf4A1 ARG 181 HG3 -0.12 -0.03 -0.13 -0.04 1.67 1.35 1uf4A1 ARG 181 HD2 -0.21 -0.04 0.02 -0.04 3.22 2.96 1uf4A1 ARG 181 HD3 -0.09 0.04 -0.00 -0.04 3.22 3.13 1uf4A1 VAL 182 H -0.09 0.62 -0.11 -0.55 8.24 8.11 1uf4A1 VAL 182 HA 0.01 -0.01 0.40 -0.75 4.13 3.77 1uf4A1 VAL 182 HB -0.15 0.11 0.15 -0.04 2.12 2.19 1uf4A1 VAL 182 HG13 0.12 -0.01 -0.07 -0.04 0.97 0.97 1uf4A1 VAL 182 HG23 -0.01 0.04 0.05 -0.04 0.95 0.99 1uf4A1 MET 183 H -0.04 0.41 -0.23 -0.55 8.47 8.06 1uf4A1 MET 183 HA 0.02 0.08 0.43 -0.75 4.52 4.30 1uf4A1 MET 183 HB2 -0.03 0.11 0.03 -0.04 2.15 2.22 1uf4A1 MET 183 HB3 -0.01 -0.09 -0.06 -0.04 2.03 1.83 1uf4A1 MET 183 HG2 0.02 0.17 -0.14 -0.04 2.63 2.63 1uf4A1 MET 183 HG3 -0.02 0.08 0.03 -0.04 2.56 2.60 1uf4A1 MET 183 HE3 -0.21 -0.03 -0.32 -0.04 2.10 1.49 1uf4A1 GLY 184 H 0.10 0.48 -0.21 -0.55 8.43 8.25 1uf4A1 GLY 184 HA2 0.11 0.10 0.43 -0.51 4.01 4.14 1uf4A1 GLY 184 HA3 0.22 0.06 0.32 -0.51 4.01 4.09 1uf4A1 LEU 185 H 0.14 0.58 -0.13 -0.55 8.37 8.42 1uf4A1 LEU 185 HA 0.32 0.02 0.49 -0.75 4.35 4.43 1uf4A1 LEU 185 HB2 0.07 0.14 0.16 -0.04 1.64 1.97 1uf4A1 LEU 185 HB3 0.08 -0.09 0.05 -0.04 1.64 1.64 1uf4A1 LEU 185 HG 0.02 0.11 0.04 -0.04 1.64 1.77 1uf4A1 LEU 185 HD13 -0.03 -0.04 -0.07 -0.04 0.93 0.75 1uf4A1 LEU 185 HD23 0.04 -0.02 0.02 -0.04 0.89 0.88 1uf4A1 ARG 186 H 0.07 0.30 -0.40 -0.55 8.46 7.87 1uf4A1 ARG 186 HA 0.03 0.04 0.56 -0.75 4.34 4.21 1uf4A1 ARG 186 HB2 0.01 0.08 0.10 -0.04 1.90 2.05 1uf4A1 ARG 186 HB3 -0.01 -0.09 0.16 -0.04 1.80 1.81 1uf4A1 ARG 186 HG2 0.01 -0.07 0.02 -0.04 1.67 1.59 1uf4A1 ARG 186 HG3 0.03 0.26 0.06 -0.04 1.67 1.97 1uf4A1 ARG 186 HD2 -0.04 -0.05 0.04 -0.04 3.22 3.14 1uf4A1 ARG 186 HD3 -0.04 -0.09 0.06 -0.04 3.22 3.12 1uf4A1 GLY 187 H 0.05 0.37 -0.76 -0.55 8.43 7.54 1uf4A1 GLY 187 HA2 -0.00 0.08 0.25 -0.51 4.01 3.84 1uf4A1 GLY 187 HA3 0.01 -0.04 0.37 -0.51 4.01 3.84 1uf4A1 ALA 188 H 0.03 0.47 -0.12 -0.55 8.40 8.23 1uf4A1 ALA 188 HA 0.02 -0.06 0.19 -0.75 4.34 3.73 1uf4A1 ALA 188 HB3 0.03 -0.01 -0.17 -0.04 1.41 1.23 1uf4A1 GLU 189 H 0.04 0.72 0.43 -0.55 8.60 9.25 1uf4A1 GLU 189 HA 0.12 0.22 0.90 -0.75 4.29 4.77 1uf4A1 GLU 189 HB2 0.05 -0.05 0.21 -0.04 2.09 2.26 1uf4A1 GLU 189 HB3 0.15 -0.08 0.22 -0.04 1.99 2.23 1uf4A1 GLU 189 HG2 0.06 0.08 0.09 -0.04 2.34 2.53 1uf4A1 GLU 189 HG3 0.04 0.14 0.13 -0.04 2.34 2.61 1uf4A1 ILE 190 H 0.06 0.39 0.33 -0.55 8.25 8.48 1uf4A1 ILE 190 HA 0.22 0.37 0.82 -0.75 4.18 4.83 1uf4A1 ILE 190 HB -0.05 -0.05 -0.03 -0.04 1.89 1.72 1uf4A1 ILE 190 HG12 0.09 0.04 -0.13 -0.04 1.49 1.44 1uf4A1 ILE 190 HG13 0.03 -0.06 -0.47 -0.04 1.21 0.67 1uf4A1 ILE 190 HG23 0.04 -0.02 -0.35 -0.04 0.93 0.56 1uf4A1 ILE 190 HD13 -0.16 -0.01 -0.19 -0.04 0.88 0.48 1uf4A1 ILE 191 H 0.18 0.66 0.17 -0.55 8.25 8.71 1uf4A1 ILE 191 HA -0.01 0.18 0.87 -0.75 4.18 4.47 1uf4A1 ILE 191 HB 0.08 0.05 -0.01 -0.04 1.89 1.97 1uf4A1 ILE 191 HG12 -0.03 -0.04 -0.17 -0.04 1.49 1.20 1uf4A1 ILE 191 HG13 0.08 -0.03 -0.58 -0.04 1.21 0.64 1uf4A1 ILE 191 HG23 -0.50 -0.03 -0.33 -0.04 0.93 0.04 1uf4A1 ILE 191 HD13 0.14 0.01 -0.23 -0.04 0.88 0.75 1uf4A1 CYS 192 H -0.06 0.61 0.23 -0.55 8.50 8.73 1uf4A1 CYS 192 HA 0.14 0.29 1.11 -0.75 4.58 5.36 1uf4A1 CYS 192 HB2 0.02 -0.02 0.07 -0.04 2.97 3.00 1uf4A1 CYS 192 HB3 0.07 -0.05 -0.18 -0.04 2.97 2.77 1uf4A1 GLY 193 H -0.30 0.54 0.36 -0.55 8.43 8.50 1uf4A1 GLY 193 HA2 -0.36 0.01 0.43 -0.51 4.01 3.59 1uf4A1 GLY 193 HA3 -1.29 0.31 0.52 -0.51 4.01 3.04 1uf4A1 GLY 194 H -0.09 0.11 0.21 -0.55 8.43 8.11 1uf4A1 GLY 194 HA2 0.06 0.07 1.06 -0.51 4.01 4.69 1uf4A1 GLY 194 HA3 -0.01 -0.01 0.43 -0.51 4.01 3.91 1uf4A1 TYR 195 H -0.33 0.60 0.48 -0.55 8.29 8.48 1uf4A1 TYR 195 HA 0.04 -0.00 0.67 -0.75 4.56 4.52 1uf4A1 TYR 195 HB2 0.02 -0.00 -0.08 -0.04 3.06 2.96 1uf4A1 TYR 195 HB3 0.16 0.08 -0.28 -0.04 2.98 2.91 1uf4A1 TYR 195 HD2 0.06 -0.06 -0.42 -0.04 7.15 6.69 1uf4A1 TYR 195 HE2 0.02 0.10 -0.30 -0.04 6.85 6.64 1uf4A1 ASN 196 H 0.01 0.20 0.09 -0.55 8.53 8.29 1uf4A1 ASN 196 HA -0.19 0.26 0.88 -0.75 4.76 4.96 1uf4A1 ASN 196 HB2 -0.91 -0.06 0.18 -0.04 2.88 2.04 1uf4A1 ASN 196 HB3 -1.00 0.05 0.07 -0.04 2.79 1.86 1uf4A1 ASN 196 HD21 0.09 0.37 -0.25 -0.04 7.03 7.19 1uf4A1 ASN 196 HD22 -0.00 -0.15 -0.15 -0.04 7.74 7.39 1uf4A1 THR 197 H 0.01 0.26 0.02 -0.55 8.28 8.03 1uf4A1 THR 197 HA -0.11 0.27 1.05 -0.75 4.39 4.85 1uf4A1 THR 197 HB -0.04 -0.03 0.08 -0.04 4.32 4.29 1uf4A1 THR 197 HG23 -0.05 0.04 -0.16 -0.04 1.22 1.01 1uf4A1 PRO 198 HA -0.12 0.24 0.62 -0.51 4.44 4.66 1uf4A1 PRO 198 HB2 0.08 0.20 0.15 -0.04 2.28 2.66 1uf4A1 PRO 198 HB3 -0.27 0.02 0.12 -0.04 2.02 1.84 1uf4A1 PRO 198 HG2 -0.06 0.07 0.06 -0.04 2.03 2.06 1uf4A1 PRO 198 HG3 -0.31 0.02 -0.02 -0.04 2.03 1.68 1uf4A1 PRO 198 HD2 -0.12 0.09 0.19 -0.04 3.68 3.80 1uf4A1 PRO 198 HD3 -0.27 0.23 -0.02 -0.04 3.65 3.55 1uf4A1 THR 199 H -0.01 0.53 0.27 -0.55 8.28 8.51 1uf4A1 THR 199 HA 0.03 0.09 0.47 -0.75 4.39 4.22 1uf4A1 THR 199 HB 0.04 -0.01 0.12 -0.04 4.32 4.43 1uf4A1 THR 199 HG23 -0.01 -0.01 -0.11 -0.04 1.22 1.05 1uf4A1 HIS 200 H 0.16 0.11 -0.55 -0.55 8.41 7.58 1uf4A1 HIS 200 HA 0.09 0.13 0.88 -0.75 4.63 4.98 1uf4A1 HIS 200 HB2 0.10 0.01 -0.08 -0.04 3.26 3.26 1uf4A1 HIS 200 HB3 0.22 -0.02 0.04 -0.04 3.20 3.40 1uf4A1 HIS 200 HD2 0.36 0.01 -0.11 -0.04 6.97 7.19 1uf4A1 HIS 200 HE1 0.04 0.03 -0.08 -0.04 7.75 7.70 1uf4A1 ASN 201 H -0.26 0.17 -0.02 -0.55 8.53 7.87 1uf4A1 ASN 201 HA -0.16 0.26 0.85 -0.75 4.76 4.96 1uf4A1 ASN 201 HB2 -0.02 0.09 -0.15 -0.04 2.88 2.76 1uf4A1 ASN 201 HB3 -0.07 -0.01 -0.06 -0.04 2.79 2.61 1uf4A1 ASN 201 HD21 0.03 -0.03 -0.01 -0.04 7.03 6.99 1uf4A1 ASN 201 HD22 -0.01 0.11 0.06 -0.04 7.74 7.86 1uf4A1 PRO 202 HA -0.10 0.05 0.39 -0.51 4.44 4.27 1uf4A1 PRO 202 HB2 -0.32 0.02 0.10 -0.04 2.28 2.04 1uf4A1 PRO 202 HB3 -0.28 0.02 0.07 -0.04 2.02 1.78 1uf4A1 PRO 202 HG2 -0.75 0.13 0.13 -0.04 2.03 1.50 1uf4A1 PRO 202 HG3 -0.27 0.02 0.06 -0.04 2.03 1.80 1uf4A1 PRO 202 HD2 -0.32 0.11 0.18 -0.04 3.68 3.62 1uf4A1 PRO 202 HD3 -0.43 0.26 -0.03 -0.04 3.65 3.41 1uf4A1 PRO 203 HA 0.07 0.12 0.55 -0.51 4.44 4.68 1uf4A1 PRO 203 HB2 0.01 0.04 -0.01 -0.04 2.28 2.29 1uf4A1 PRO 203 HB3 0.07 -0.00 0.07 -0.04 2.02 2.12 1uf4A1 PRO 203 HG2 -0.00 0.03 -0.05 -0.04 2.03 1.96 1uf4A1 PRO 203 HG3 0.04 0.03 0.01 -0.04 2.03 2.07 1uf4A1 PRO 203 HD2 -0.10 0.03 -0.08 -0.04 3.68 3.49 1uf4A1 PRO 203 HD3 -0.06 0.11 0.07 -0.04 3.65 3.72 1uf4A1 VAL 204 H -0.07 0.19 -0.45 -0.55 8.24 7.36 1uf4A1 VAL 204 HA -0.11 0.20 0.81 -0.75 4.13 4.27 1uf4A1 VAL 204 HB -0.15 -0.02 0.09 -0.04 2.12 2.00 1uf4A1 VAL 204 HG13 -0.68 -0.03 0.01 -0.04 0.97 0.23 1uf4A1 VAL 204 HG23 -0.09 0.01 -0.24 -0.04 0.95 0.59 1uf4A1 PRO 205 HA 0.03 -0.03 0.52 -0.51 4.44 4.44 1uf4A1 PRO 205 HB2 0.14 -0.01 0.05 -0.04 2.28 2.42 1uf4A1 PRO 205 HB3 0.17 0.05 0.09 -0.04 2.02 2.29 1uf4A1 PRO 205 HG2 0.04 -0.03 0.01 -0.04 2.03 2.01 1uf4A1 PRO 205 HG3 0.08 0.08 0.05 -0.04 2.03 2.19 1uf4A1 PRO 205 HD2 -0.02 0.14 -0.08 -0.04 3.68 3.68 1uf4A1 PRO 205 HD3 0.01 0.45 -0.08 -0.04 3.65 3.98 1uf4A1 GLN 206 H -0.01 0.15 -0.47 -0.55 8.47 7.60 1uf4A1 GLN 206 HA 0.15 0.09 0.45 -0.75 4.36 4.30 1uf4A1 GLN 206 HB2 0.14 0.02 0.14 -0.04 2.15 2.41 1uf4A1 GLN 206 HB3 0.05 0.01 0.06 -0.04 2.02 2.10 1uf4A1 GLN 206 HG2 -0.10 0.05 -0.22 -0.04 2.40 2.08 1uf4A1 GLN 206 HG3 0.07 0.02 -0.04 -0.04 2.39 2.39 1uf4A1 GLN 206 HE21 -0.06 0.05 0.03 -0.04 6.97 6.95 1uf4A1 GLN 206 HE22 -0.03 -0.00 -0.01 -0.04 7.69 7.61 1uf4A1 HIS 207 H 0.11 0.35 -0.57 -0.55 8.41 7.76 1uf4A1 HIS 207 HA -0.10 0.20 0.87 -0.75 4.63 4.84 1uf4A1 HIS 207 HB2 0.05 0.15 0.02 -0.04 3.26 3.44 1uf4A1 HIS 207 HB3 0.09 -0.05 0.06 -0.04 3.20 3.26 1uf4A1 HIS 207 HD2 0.05 0.16 -0.56 -0.04 6.97 6.58 1uf4A1 HIS 207 HE1 0.02 0.01 -0.04 -0.04 7.75 7.70 1uf4A1 ASP 208 H 0.16 0.47 -0.03 -0.55 8.40 8.45 1uf4A1 ASP 208 HA 0.08 0.09 0.40 -0.75 4.63 4.46 1uf4A1 ASP 208 HB2 0.19 0.04 0.24 -0.04 2.71 3.14 1uf4A1 ASP 208 HB3 0.15 0.09 0.13 -0.04 2.70 3.03 1uf4A1 HIS 209 H 0.35 0.17 -0.15 -0.55 8.41 8.23 1uf4A1 HIS 209 HA 0.02 0.09 0.45 -0.75 4.63 4.43 1uf4A1 HIS 209 HB2 -0.01 0.01 0.13 -0.04 3.26 3.34 1uf4A1 HIS 209 HB3 0.01 0.01 0.09 -0.04 3.20 3.26 1uf4A1 HIS 209 HD2 -0.06 -0.02 -0.10 -0.04 6.97 6.75 1uf4A1 HIS 209 HE1 0.05 0.32 0.04 -0.04 7.75 8.11 1uf4A1 LEU 210 H -0.29 0.44 -0.78 -0.55 8.37 7.20 1uf4A1 LEU 210 HA -0.21 0.12 0.81 -0.75 4.35 4.32 1uf4A1 LEU 210 HB2 -0.48 0.22 0.05 -0.04 1.64 1.39 1uf4A1 LEU 210 HB3 -0.67 -0.08 0.11 -0.04 1.64 0.96 1uf4A1 LEU 210 HG -1.03 -0.05 -0.14 -0.04 1.64 0.38 1uf4A1 LEU 210 HD13 -0.34 0.01 0.01 -0.04 0.93 0.57 1uf4A1 LEU 210 HD23 -0.38 0.02 -0.08 -0.04 0.89 0.41 1uf4A1 THR 211 H -0.04 0.53 -0.11 -0.55 8.28 8.12 1uf4A1 THR 211 HA 0.04 0.05 0.29 -0.75 4.39 4.01 1uf4A1 THR 211 HB 0.02 -0.08 0.11 -0.04 4.32 4.33 1uf4A1 THR 211 HG23 0.01 -0.01 -0.17 -0.04 1.22 1.00 1uf4A1 SER 212 H 0.05 0.15 -0.22 -0.55 8.46 7.89 1uf4A1 SER 212 HA 0.19 0.10 0.39 -0.75 4.49 4.42 1uf4A1 SER 212 HB2 0.11 -0.00 0.03 -0.04 3.95 4.04 1uf4A1 SER 212 HB3 0.15 -0.00 0.03 -0.04 3.93 4.07 1uf4A1 PHE 213 H 0.14 0.09 -0.20 -0.55 8.34 7.82 1uf4A1 PHE 213 HA -0.04 0.02 0.36 -0.75 4.62 4.21 1uf4A1 PHE 213 HB2 -0.10 -0.01 0.11 -0.04 3.15 3.11 1uf4A1 PHE 213 HB3 -0.27 0.11 0.17 -0.04 3.06 3.03 1uf4A1 PHE 213 HD2 -0.25 -0.00 -0.03 -0.04 7.28 6.97 1uf4A1 PHE 213 HE2 -0.02 0.01 -0.04 -0.04 7.38 7.29 1uf4A1 PHE 213 HZ -0.04 0.01 -0.04 -0.04 7.32 7.22 1uf4A1 HIS 214 H -0.02 0.73 -0.13 -0.55 8.41 8.45 1uf4A1 HIS 214 HA -0.41 0.02 0.38 -0.75 4.63 3.87 1uf4A1 HIS 214 HB2 -0.03 0.11 0.03 -0.04 3.26 3.33 1uf4A1 HIS 214 HB3 -0.10 -0.02 -0.07 -0.04 3.20 2.97 1uf4A1 HIS 214 HD2 -0.15 -0.01 -0.08 -0.04 6.97 6.68 1uf4A1 HIS 214 HE1 -0.37 -0.03 -0.03 -0.04 7.75 7.28 1uf4A1 HIS 215 H 0.10 0.44 -0.23 -0.55 8.41 8.17 1uf4A1 HIS 215 HA -0.12 0.01 0.37 -0.75 4.63 4.14 1uf4A1 HIS 215 HB2 -0.15 -0.05 0.03 -0.04 3.26 3.05 1uf4A1 HIS 215 HB3 -0.05 0.14 0.21 -0.04 3.20 3.45 1uf4A1 HIS 215 HD2 0.06 -0.05 -0.03 -0.04 6.97 6.90 1uf4A1 HIS 215 HE1 -0.08 -0.09 -0.16 -0.04 7.75 7.37 1uf4A1 LEU 216 H -0.13 0.73 0.02 -0.55 8.37 8.44 1uf4A1 LEU 216 HA -0.43 0.01 0.38 -0.75 4.35 3.56 1uf4A1 LEU 216 HB2 -0.13 0.06 0.08 -0.04 1.64 1.61 1uf4A1 LEU 216 HB3 -0.16 -0.05 -0.00 -0.04 1.64 1.39 1uf4A1 LEU 216 HG -0.00 0.11 0.06 -0.04 1.64 1.76 1uf4A1 LEU 216 HD13 -0.12 -0.03 -0.06 -0.04 0.93 0.69 1uf4A1 LEU 216 HD23 -0.22 0.00 -0.04 -0.04 0.89 0.59 1uf4A1 LEU 217 H -0.34 0.64 -0.23 -0.55 8.37 7.90 1uf4A1 LEU 217 HA -0.30 -0.03 0.37 -0.75 4.35 3.65 1uf4A1 LEU 217 HB2 -0.84 0.01 0.09 -0.04 1.64 0.86 1uf4A1 LEU 217 HB3 -0.46 0.11 0.13 -0.04 1.64 1.37 1uf4A1 LEU 217 HG -0.29 0.01 -0.25 -0.04 1.64 1.07 1uf4A1 LEU 217 HD13 -0.23 -0.02 0.02 -0.04 0.93 0.66 1uf4A1 LEU 217 HD23 -0.36 -0.01 -0.05 -0.04 0.89 0.43 1uf4A1 SER 218 H -0.24 0.45 -0.34 -0.55 8.46 7.79 1uf4A1 SER 218 HA -0.29 -0.00 0.38 -0.75 4.49 3.83 1uf4A1 SER 218 HB2 -0.11 0.10 0.06 -0.04 3.95 3.96 1uf4A1 SER 218 HB3 -0.06 0.22 -0.16 -0.04 3.93 3.88 1uf4A1 MET 219 H -0.22 0.41 -0.20 -0.55 8.47 7.91 1uf4A1 MET 219 HA -0.01 0.05 0.34 -0.75 4.52 4.14 1uf4A1 MET 219 HB2 -0.15 0.08 0.05 -0.04 2.15 2.08 1uf4A1 MET 219 HB3 0.05 -0.06 -0.15 -0.04 2.03 1.83 1uf4A1 MET 219 HG2 -0.23 0.24 -0.05 -0.04 2.63 2.55 1uf4A1 MET 219 HG3 -0.03 -0.06 -0.14 -0.04 2.56 2.30 1uf4A1 MET 219 HE3 0.42 0.00 -0.25 -0.04 2.10 2.23 1uf4A1 GLN 220 H -0.22 0.61 -0.09 -0.55 8.47 8.22 1uf4A1 GLN 220 HA -0.14 0.01 0.42 -0.75 4.36 3.90 1uf4A1 GLN 220 HB2 -0.18 0.04 0.14 -0.04 2.15 2.10 1uf4A1 GLN 220 HB3 -0.15 -0.03 0.04 -0.04 2.02 1.84 1uf4A1 GLN 220 HG2 -0.10 0.29 0.09 -0.04 2.40 2.64 1uf4A1 GLN 220 HG3 -0.14 -0.00 0.05 -0.04 2.39 2.26 1uf4A1 GLN 220 HE21 -0.08 -0.08 -0.00 -0.04 6.97 6.77 1uf4A1 GLN 220 HE22 -0.09 0.15 0.07 -0.04 7.69 7.77 1uf4A1 ALA 221 H -0.29 0.59 -0.10 -0.55 8.40 8.06 1uf4A1 ALA 221 HA -0.09 0.00 0.39 -0.75 4.34 3.90 1uf4A1 ALA 221 HB3 -0.25 0.01 0.05 -0.04 1.41 1.18 1uf4A1 GLY 222 H -0.85 0.48 -0.28 -0.55 8.43 7.24 1uf4A1 GLY 222 HA2 -1.07 -0.04 0.28 -0.51 4.01 2.67 1uf4A1 GLY 222 HA3 -3.08 0.10 0.21 -0.51 4.01 0.72 1uf4A1 SER 223 H -0.57 0.55 -0.22 -0.55 8.46 7.67 1uf4A1 SER 223 HA 0.10 0.02 0.28 -0.75 4.49 4.13 1uf4A1 SER 223 HB2 -0.08 -0.01 0.10 -0.04 3.95 3.92 1uf4A1 SER 223 HB3 -0.03 0.07 -0.09 -0.04 3.93 3.83 1uf4A1 TYR 224 H -0.02 0.54 -0.16 -0.55 8.29 8.10 1uf4A1 TYR 224 HA -0.03 0.20 0.21 -0.75 4.56 4.18 1uf4A1 TYR 224 HB2 -0.08 0.02 -0.18 -0.04 3.06 2.77 1uf4A1 TYR 224 HB3 -0.10 0.04 0.12 -0.04 2.98 2.99 1uf4A1 TYR 224 HD2 -0.00 -0.00 -0.01 -0.04 7.15 7.09 1uf4A1 TYR 224 HE2 -0.02 -0.05 -0.04 -0.04 6.85 6.70 1uf4A1 GLN 225 H -0.16 0.71 -0.12 -0.55 8.47 8.35 1uf4A1 GLN 225 HA -0.86 -0.01 0.36 -0.75 4.36 3.09 1uf4A1 GLN 225 HB2 -0.30 0.08 0.01 -0.04 2.15 1.90 1uf4A1 GLN 225 HB3 -0.46 -0.09 0.04 -0.04 2.02 1.46 1uf4A1 GLN 225 HG2 -0.28 -0.08 -0.00 -0.04 2.40 2.00 1uf4A1 GLN 225 HG3 -0.14 0.21 0.10 -0.04 2.39 2.53 1uf4A1 GLN 225 HE21 -0.14 -0.05 -0.04 -0.04 6.97 6.69 1uf4A1 GLN 225 HE22 -0.10 -0.01 -0.03 -0.04 7.69 7.51 1uf4A1 ASN 226 H -0.08 0.43 -0.39 -0.55 8.53 7.94 1uf4A1 ASN 226 HA 0.10 0.14 0.89 -0.75 4.76 5.14 1uf4A1 ASN 226 HB2 0.17 0.11 -0.01 -0.04 2.88 3.10 1uf4A1 ASN 226 HB3 0.15 -0.04 0.06 -0.04 2.79 2.92 1uf4A1 ASN 226 HD21 0.07 -0.17 -0.24 -0.04 7.03 6.64 1uf4A1 ASN 226 HD22 0.04 0.54 -0.02 -0.04 7.74 8.25 1uf4A1 GLY 227 H 0.02 0.39 -0.13 -0.55 8.43 8.16 1uf4A1 GLY 227 HA2 -0.01 0.14 0.43 -0.51 4.01 4.07 1uf4A1 GLY 227 HA3 -0.01 -0.13 0.47 -0.51 4.01 3.83 1uf4A1 ALA 228 H 0.03 0.42 -0.04 -0.55 8.40 8.27 1uf4A1 ALA 228 HA 0.06 0.18 0.97 -0.75 4.34 4.80 1uf4A1 ALA 228 HB3 0.18 0.03 -0.30 -0.04 1.41 1.27 1uf4A1 TRP 229 H 0.36 0.62 0.27 -0.55 7.97 8.68 1uf4A1 TRP 229 HA 0.09 0.11 0.52 -0.75 4.62 4.59 1uf4A1 TRP 229 HB2 0.05 0.04 0.18 -0.04 3.23 3.45 1uf4A1 TRP 229 HB3 0.06 -0.02 0.06 -0.04 3.23 3.29 1uf4A1 TRP 229 HD1 0.03 0.24 0.13 -0.04 7.22 7.57 1uf4A1 TRP 229 HE1 0.02 0.19 -0.01 -0.04 10.20 10.37 1uf4A1 TRP 229 HE3 0.05 0.17 -0.11 -0.04 7.59 7.65 1uf4A1 TRP 229 HZ2 0.02 -0.03 0.16 -0.04 7.44 7.55 1uf4A1 TRP 229 HZ3 0.03 -0.00 -0.08 -0.04 7.13 7.04 1uf4A1 TRP 229 HH2 0.02 0.03 0.09 -0.04 7.19 7.29 1uf4A1 SER 230 H 0.34 0.50 0.31 -0.55 8.46 9.06 1uf4A1 SER 230 HA 0.29 0.13 0.70 -0.75 4.49 4.85 1uf4A1 SER 230 HB2 0.50 0.10 0.11 -0.04 3.95 4.62 1uf4A1 SER 230 HB3 0.57 0.06 -0.25 -0.04 3.93 4.27 1uf4A1 ALA 231 H 0.31 0.49 0.27 -0.55 8.40 8.93 1uf4A1 ALA 231 HA 0.23 0.27 0.85 -0.75 4.34 4.93 1uf4A1 ALA 231 HB3 0.15 -0.01 -0.09 -0.04 1.41 1.42 1uf4A1 ALA 232 H 0.28 0.65 0.31 -0.55 8.40 9.09 1uf4A1 ALA 232 HA 0.43 0.45 1.03 -0.75 4.34 5.50 1uf4A1 ALA 232 HB3 0.65 -0.02 -0.06 -0.04 1.41 1.95 1uf4A1 ALA 233 H 0.13 0.55 0.29 -0.55 8.40 8.83 1uf4A1 ALA 233 HA 0.03 0.09 0.86 -0.75 4.34 4.56 1uf4A1 ALA 233 HB3 0.01 0.07 -0.37 -0.04 1.41 1.08 1uf4A1 GLY 234 H -0.23 0.12 0.15 -0.55 8.43 7.93 1uf4A1 GLY 234 HA2 -1.12 0.13 1.09 -0.51 4.01 3.59 1uf4A1 GLY 234 HA3 -1.02 0.16 0.28 -0.51 4.01 2.92 1uf4A1 LYS 235 H -0.28 0.52 0.35 -0.55 8.42 8.45 1uf4A1 LYS 235 HA -0.07 0.17 0.83 -0.75 4.32 4.49 1uf4A1 LYS 235 HB2 -0.06 -0.02 0.05 -0.04 1.87 1.79 1uf4A1 LYS 235 HB3 -0.10 -0.08 0.20 -0.04 1.79 1.77 1uf4A1 LYS 235 HG2 -0.03 -0.14 -0.16 -0.04 1.46 1.09 1uf4A1 LYS 235 HG3 -0.03 0.31 -0.17 -0.04 1.46 1.53 1uf4A1 LYS 235 HD2 0.03 -0.12 -0.08 -0.04 1.69 1.48 1uf4A1 LYS 235 HD3 0.00 -0.01 -0.06 -0.04 1.68 1.58 1uf4A1 LYS 235 HE2 0.08 0.32 0.04 -0.04 2.99 3.39 1uf4A1 LYS 235 HE3 0.03 0.01 -0.06 -0.04 2.99 2.93 1uf4A1 ALA 236 H -0.04 0.71 0.08 -0.55 8.40 8.60 1uf4A1 ALA 236 HA -0.05 0.11 0.70 -0.75 4.34 4.34 1uf4A1 ALA 236 HB3 -0.01 0.03 -0.24 -0.04 1.41 1.14 1uf4A1 GLY 237 H -0.03 0.37 0.19 -0.55 8.43 8.42 1uf4A1 GLY 237 HA2 -0.02 -0.04 0.41 -0.51 4.01 3.86 1uf4A1 GLY 237 HA3 -0.01 0.26 0.80 -0.51 4.01 4.55 1uf4A1 MET 238 H -0.01 0.15 0.13 -0.55 8.47 8.19 1uf4A1 MET 238 HA -0.03 0.13 0.34 -0.75 4.52 4.21 1uf4A1 MET 238 HB2 -0.01 0.01 0.07 -0.04 2.15 2.18 1uf4A1 MET 238 HB3 0.00 0.00 0.20 -0.04 2.03 2.20 1uf4A1 MET 238 HG2 0.01 0.04 -0.05 -0.04 2.63 2.59 1uf4A1 MET 238 HG3 0.01 -0.16 -0.20 -0.04 2.56 2.17 1uf4A1 MET 238 HE3 -0.00 0.01 -0.08 -0.04 2.10 1.99 1uf4A1 GLU 239 H -0.06 0.87 0.26 -0.55 8.60 9.13 1uf4A1 GLU 239 HA 0.02 0.09 0.90 -0.75 4.29 4.54 1uf4A1 GLU 239 HB2 -0.02 0.06 -0.10 -0.04 2.09 1.99 1uf4A1 GLU 239 HB3 -0.06 0.09 0.14 -0.04 1.99 2.12 1uf4A1 GLU 239 HG2 0.04 -0.00 -0.24 -0.04 2.34 2.09 1uf4A1 GLU 239 HG3 0.06 -0.06 -0.08 -0.04 2.34 2.21 1uf4A1 GLU 240 H 0.07 0.17 0.10 -0.55 8.60 8.39 1uf4A1 GLU 240 HA 0.14 -0.00 0.32 -0.75 4.29 4.00 1uf4A1 GLU 240 HB2 0.03 0.25 -0.06 -0.04 2.09 2.27 1uf4A1 GLU 240 HB3 0.33 0.04 0.22 -0.04 1.99 2.54 1uf4A1 GLU 240 HG2 0.21 -0.01 -0.10 -0.04 2.34 2.40 1uf4A1 GLU 240 HG3 0.55 0.05 -0.03 -0.04 2.34 2.87 1uf4A1 ASN 241 H 0.03 0.05 -0.39 -0.55 8.53 7.68 1uf4A1 ASN 241 HA 0.02 -0.04 0.16 -0.75 4.76 4.15 1uf4A1 ASN 241 HB2 0.09 0.40 0.17 -0.04 2.88 3.50 1uf4A1 ASN 241 HB3 0.06 -0.01 0.17 -0.04 2.79 2.97 1uf4A1 ASN 241 HD21 0.09 -0.04 -0.11 -0.04 7.03 6.93 1uf4A1 ASN 241 HD22 0.13 0.16 -0.26 -0.04 7.74 7.73 1uf4A1 CYS 242 H -0.07 0.33 -0.61 -0.55 8.50 7.61 1uf4A1 CYS 242 HA -0.19 0.17 0.90 -0.75 4.58 4.71 1uf4A1 CYS 242 HB2 -0.42 0.08 -0.08 -0.04 2.97 2.51 1uf4A1 CYS 242 HB3 -0.28 0.10 0.09 -0.04 2.97 2.84 1uf4A1 MET 243 H -0.10 0.18 0.07 -0.55 8.47 8.08 1uf4A1 MET 243 HA -0.06 0.10 0.51 -0.75 4.52 4.31 1uf4A1 MET 243 HB2 -0.02 0.01 0.02 -0.04 2.15 2.11 1uf4A1 MET 243 HB3 -0.02 -0.04 0.12 -0.04 2.03 2.05 1uf4A1 MET 243 HG2 -0.01 0.01 -0.07 -0.04 2.63 2.52 1uf4A1 MET 243 HG3 -0.02 -0.00 -0.29 -0.04 2.56 2.21 1uf4A1 MET 243 HE3 -0.01 -0.01 -0.04 -0.04 2.10 2.00 1uf4A1 LEU 244 H -0.07 0.63 0.27 -0.55 8.37 8.66 1uf4A1 LEU 244 HA -0.10 0.10 0.77 -0.75 4.35 4.37 1uf4A1 LEU 244 HB2 -0.08 -0.08 0.08 -0.04 1.64 1.53 1uf4A1 LEU 244 HB3 -0.10 0.10 0.11 -0.04 1.64 1.70 1uf4A1 LEU 244 HG -0.13 0.10 -0.07 -0.04 1.64 1.50 1uf4A1 LEU 244 HD13 -0.13 -0.01 -0.07 -0.04 0.93 0.68 1uf4A1 LEU 244 HD23 -0.25 -0.03 -0.26 -0.04 0.89 0.31 1uf4A1 LEU 245 H -0.03 0.69 0.24 -0.55 8.37 8.72 1uf4A1 LEU 245 HA -0.02 -0.06 0.42 -0.75 4.35 3.94 1uf4A1 LEU 245 HB2 -0.02 0.02 0.01 -0.04 1.64 1.61 1uf4A1 LEU 245 HB3 0.01 -0.05 0.09 -0.04 1.64 1.66 1uf4A1 LEU 245 HG 0.04 0.30 -0.47 -0.04 1.64 1.47 1uf4A1 LEU 245 HD13 -0.02 -0.06 -0.13 -0.04 0.93 0.68 1uf4A1 LEU 245 HD23 -0.22 -0.01 -0.18 -0.04 0.89 0.44 1uf4A1 GLY 246 H -0.03 0.05 0.03 -0.55 8.43 7.94 1uf4A1 GLY 246 HA2 0.06 0.17 0.64 -0.51 4.01 4.36 1uf4A1 GLY 246 HA3 0.03 0.04 0.35 -0.51 4.01 3.92 1uf4A1 HIS 247 H 0.18 0.19 0.04 -0.55 8.41 8.27 1uf4A1 HIS 247 HA 0.13 0.19 0.38 -0.75 4.63 4.57 1uf4A1 HIS 247 HB2 0.18 0.01 -0.35 -0.04 3.26 3.07 1uf4A1 HIS 247 HB3 0.23 0.02 0.19 -0.04 3.20 3.59 1uf4A1 HIS 247 HD2 0.08 0.26 0.13 -0.04 6.97 7.39 1uf4A1 HIS 247 HE1 0.05 -0.03 -0.03 -0.04 7.75 7.71 1uf4A1 SER 248 H 0.22 -0.06 -0.13 -0.55 8.46 7.94 1uf4A1 SER 248 HA 0.41 0.14 0.46 -0.75 4.49 4.75 1uf4A1 SER 248 HB2 0.12 -0.11 0.08 -0.04 3.95 4.01 1uf4A1 SER 248 HB3 0.13 0.18 0.18 -0.04 3.93 4.38 1uf4A1 CYS 249 H 0.27 0.43 0.34 -0.55 8.50 9.00 1uf4A1 CYS 249 HA 0.13 0.14 0.75 -0.75 4.58 4.84 1uf4A1 CYS 249 HB2 0.07 0.05 0.08 -0.04 2.97 3.13 1uf4A1 CYS 249 HB3 0.10 0.08 -0.33 -0.04 2.97 2.78 1uf4A1 ILE 250 H 0.11 0.57 0.30 -0.55 8.25 8.68 1uf4A1 ILE 250 HA 0.18 0.26 1.00 -0.75 4.18 4.88 1uf4A1 ILE 250 HB 0.13 -0.09 -0.02 -0.04 1.89 1.88 1uf4A1 ILE 250 HG12 0.12 0.06 -0.27 -0.04 1.49 1.36 1uf4A1 ILE 250 HG13 0.10 -0.12 -0.46 -0.04 1.21 0.69 1uf4A1 ILE 250 HG23 0.19 0.02 -0.16 -0.04 0.93 0.95 1uf4A1 ILE 250 HD13 0.06 0.02 -0.41 -0.04 0.88 0.50 1uf4A1 VAL 251 H 0.24 0.85 0.32 -0.55 8.24 9.10 1uf4A1 VAL 251 HA 0.10 0.12 1.13 -0.75 4.13 4.72 1uf4A1 VAL 251 HB 0.12 0.01 -0.06 -0.04 2.12 2.14 1uf4A1 VAL 251 HG13 -0.03 0.08 -0.42 -0.04 0.97 0.56 1uf4A1 VAL 251 HG23 0.06 -0.03 -0.39 -0.04 0.95 0.54 1uf4A1 ALA 252 H -0.04 0.68 0.24 -0.55 8.40 8.73 1uf4A1 ALA 252 HA -1.01 0.15 0.58 -0.75 4.34 3.31 1uf4A1 ALA 252 HB3 -0.36 -0.02 0.11 -0.04 1.41 1.10 1uf4A1 PRO 253 HA -0.21 0.38 0.11 -0.51 4.44 4.21 1uf4A1 PRO 253 HB2 -0.20 0.05 -0.19 -0.04 2.28 1.89 1uf4A1 PRO 253 HB3 -0.35 0.12 -0.53 -0.04 2.02 1.22 1uf4A1 PRO 253 HG2 -0.46 0.01 -0.16 -0.04 2.03 1.37 1uf4A1 PRO 253 HG3 -0.62 -0.02 -0.24 -0.04 2.03 1.11 1uf4A1 PRO 253 HD2 -1.86 0.03 0.16 -0.04 3.68 1.97 1uf4A1 PRO 253 HD3 -2.88 0.17 0.03 -0.04 3.65 0.93 1uf4A1 THR 254 H -0.26 -0.06 -0.69 -0.55 8.28 6.72 1uf4A1 THR 254 HA 0.05 0.23 0.60 -0.75 4.39 4.52 1uf4A1 THR 254 HB -0.10 0.03 0.06 -0.04 4.32 4.27 1uf4A1 THR 254 HG23 -0.10 0.01 -0.06 -0.04 1.22 1.03 1uf4A1 GLY 255 H -0.10 0.63 -0.29 -0.55 8.43 8.12 1uf4A1 GLY 255 HA2 -0.07 0.10 0.34 -0.51 4.01 3.86 1uf4A1 GLY 255 HA3 -0.09 0.17 0.65 -0.51 4.01 4.22 1uf4A1 GLU 256 H -0.11 -0.05 -0.37 -0.55 8.60 7.53 1uf4A1 GLU 256 HA -0.07 0.10 0.46 -0.75 4.29 4.03 1uf4A1 GLU 256 HB2 -0.07 -0.12 0.04 -0.04 2.09 1.90 1uf4A1 GLU 256 HB3 -0.04 0.10 -0.10 -0.04 1.99 1.91 1uf4A1 GLU 256 HG2 -0.07 0.04 -0.04 -0.04 2.34 2.22 1uf4A1 GLU 256 HG3 -0.10 0.04 -0.13 -0.04 2.34 2.11 1uf4A1 ILE 257 H -0.04 0.15 0.17 -0.55 8.25 7.98 1uf4A1 ILE 257 HA 0.02 0.13 0.64 -0.75 4.18 4.21 1uf4A1 ILE 257 HB -0.03 -0.04 0.16 -0.04 1.89 1.94 1uf4A1 ILE 257 HG12 -0.05 0.03 -0.04 -0.04 1.49 1.39 1uf4A1 ILE 257 HG13 -0.06 0.04 0.08 -0.04 1.21 1.23 1uf4A1 ILE 257 HG23 -0.00 -0.01 -0.15 -0.04 0.93 0.73 1uf4A1 ILE 257 HD13 -0.08 -0.01 -0.01 -0.04 0.88 0.74 1uf4A1 VAL 258 H 0.09 0.50 0.39 -0.55 8.24 8.67 1uf4A1 VAL 258 HA 0.06 0.17 0.89 -0.75 4.13 4.49 1uf4A1 VAL 258 HB 0.13 -0.02 0.11 -0.04 2.12 2.30 1uf4A1 VAL 258 HG13 0.14 0.00 -0.07 -0.04 0.97 1.00 1uf4A1 VAL 258 HG23 0.25 0.01 -0.15 -0.04 0.95 1.02 1uf4A1 ALA 259 H 0.07 0.33 0.15 -0.55 8.40 8.41 1uf4A1 ALA 259 HA 0.05 0.12 0.60 -0.75 4.34 4.35 1uf4A1 ALA 259 HB3 0.07 0.02 -0.08 -0.04 1.41 1.38 1uf4A1 LEU 260 H 0.04 0.27 0.13 -0.55 8.37 8.26 1uf4A1 LEU 260 HA 0.07 0.32 0.83 -0.75 4.35 4.82 1uf4A1 LEU 260 HB2 -0.01 0.02 -0.17 -0.04 1.64 1.43 1uf4A1 LEU 260 HB3 -0.00 -0.05 -0.01 -0.04 1.64 1.54 1uf4A1 LEU 260 HG 0.02 0.21 -0.19 -0.04 1.64 1.64 1uf4A1 LEU 260 HD13 -0.11 0.02 -0.02 -0.04 0.93 0.79 1uf4A1 LEU 260 HD23 -0.25 -0.03 -0.05 -0.04 0.89 0.52 1uf4A1 THR 261 H 0.12 0.51 0.19 -0.55 8.28 8.55 1uf4A1 THR 261 HA 0.08 0.10 0.58 -0.75 4.39 4.39 1uf4A1 THR 261 HB 0.08 -0.06 0.09 -0.04 4.32 4.39 1uf4A1 THR 261 HG23 0.08 0.04 -0.07 -0.04 1.22 1.23 1uf4A1 THR 262 H 0.07 0.02 0.22 -0.55 8.28 8.04 1uf4A1 THR 262 HA 0.15 0.23 1.01 -0.75 4.39 5.02 1uf4A1 THR 262 HB 0.07 -0.01 0.11 -0.04 4.32 4.45 1uf4A1 THR 262 HG23 0.08 0.04 -0.16 -0.04 1.22 1.13 1uf4A1 THR 263 H 0.06 -0.04 0.14 -0.55 8.28 7.89 1uf4A1 THR 263 HA 0.03 0.24 0.81 -0.75 4.39 4.72 1uf4A1 THR 263 HB 0.02 -0.07 0.13 -0.04 4.32 4.36 1uf4A1 THR 263 HG23 0.03 0.02 -0.01 -0.04 1.22 1.22 1uf4A1 LEU 264 H 0.01 0.16 0.06 -0.55 8.37 8.05 1uf4A1 LEU 264 HA 0.01 0.20 0.71 -0.75 4.35 4.51 1uf4A1 LEU 264 HB2 0.00 -0.01 0.08 -0.04 1.64 1.67 1uf4A1 LEU 264 HB3 -0.01 -0.04 0.12 -0.04 1.64 1.67 1uf4A1 LEU 264 HG -0.00 0.00 -0.20 -0.04 1.64 1.40 1uf4A1 LEU 264 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.88 1uf4A1 LEU 264 HD23 -0.02 0.07 -0.09 -0.04 0.89 0.81 1uf4A1 GLU 265 H 0.02 0.05 -0.25 -0.55 8.60 7.87 1uf4A1 GLU 265 HA 0.01 0.18 0.81 -0.75 4.29 4.53 1uf4A1 GLU 265 HB2 0.01 0.11 -0.06 -0.04 2.09 2.12 1uf4A1 GLU 265 HB3 0.01 -0.05 0.17 -0.04 1.99 2.08 1uf4A1 GLU 265 HG2 0.01 0.06 -0.02 -0.04 2.34 2.34 1uf4A1 GLU 265 HG3 0.01 -0.19 -0.38 -0.04 2.34 1.74 1uf4A1 ASP 266 H 0.01 0.08 0.13 -0.55 8.40 8.06 1uf4A1 ASP 266 HA 0.02 0.43 0.55 -0.75 4.63 4.87 1uf4A1 ASP 266 HB2 0.01 -0.06 0.17 -0.04 2.71 2.79 1uf4A1 ASP 266 HB3 0.02 0.08 0.04 -0.04 2.70 2.80 1uf4A1 GLU 267 H 0.04 0.61 0.33 -0.55 8.60 9.03 1uf4A1 GLU 267 HA 0.03 0.10 0.77 -0.75 4.29 4.43 1uf4A1 GLU 267 HB2 0.03 0.01 -0.39 -0.04 2.09 1.70 1uf4A1 GLU 267 HB3 0.04 -0.06 0.01 -0.04 1.99 1.95 1uf4A1 GLU 267 HG2 0.04 0.13 -0.16 -0.04 2.34 2.31 1uf4A1 GLU 267 HG3 0.03 0.05 0.05 -0.04 2.34 2.43 1uf4A1 VAL 268 H 0.03 0.17 0.16 -0.55 8.24 8.05 1uf4A1 VAL 268 HA 0.03 0.43 1.23 -0.75 4.13 5.06 1uf4A1 VAL 268 HB 0.02 -0.04 0.09 -0.04 2.12 2.14 1uf4A1 VAL 268 HG13 0.00 0.00 -0.23 -0.04 0.97 0.70 1uf4A1 VAL 268 HG23 0.03 0.01 -0.07 -0.04 0.95 0.88 1uf4A1 ILE 269 H 0.02 0.48 0.37 -0.55 8.25 8.58 1uf4A1 ILE 269 HA 0.03 0.18 0.88 -0.75 4.18 4.52 1uf4A1 ILE 269 HB 0.05 0.04 -0.04 -0.04 1.89 1.90 1uf4A1 ILE 269 HG12 0.05 0.07 0.03 -0.04 1.49 1.60 1uf4A1 ILE 269 HG13 0.05 -0.04 -0.17 -0.04 1.21 1.02 1uf4A1 ILE 269 HG23 0.05 -0.02 -0.33 -0.04 0.93 0.60 1uf4A1 ILE 269 HD13 0.09 -0.02 -0.39 -0.04 0.88 0.52 1uf4A1 THR 270 H 0.03 0.25 0.22 -0.55 8.28 8.23 1uf4A1 THR 270 HA 0.01 0.29 0.99 -0.75 4.39 4.94 1uf4A1 THR 270 HB -0.00 0.05 0.01 -0.04 4.32 4.33 1uf4A1 THR 270 HG23 0.00 -0.01 -0.30 -0.04 1.22 0.87 1uf4A1 ALA 271 H -0.01 0.60 0.24 -0.55 8.40 8.69 1uf4A1 ALA 271 HA 0.02 0.06 0.55 -0.75 4.34 4.22 1uf4A1 ALA 271 HB3 0.07 0.03 -0.14 -0.04 1.41 1.33 1uf4A1 ALA 272 H -0.01 0.13 0.16 -0.55 8.40 8.14 1uf4A1 ALA 272 HA -0.11 0.13 0.74 -0.75 4.34 4.35 1uf4A1 ALA 272 HB3 -0.03 0.00 0.11 -0.04 1.41 1.45 1uf4A1 VAL 273 H -0.28 0.85 0.47 -0.55 8.24 8.72 1uf4A1 VAL 273 HA -1.39 0.14 0.99 -0.75 4.13 3.12 1uf4A1 VAL 273 HB -0.51 -0.02 0.02 -0.04 2.12 1.57 1uf4A1 VAL 273 HG13 -1.62 -0.01 -0.26 -0.04 0.97 -0.96 1uf4A1 VAL 273 HG23 -0.72 0.03 -0.19 -0.04 0.95 0.03 1uf4A1 ASP 274 H -0.16 0.21 0.14 -0.55 8.40 8.04 1uf4A1 ASP 274 HA -0.04 0.30 1.03 -0.75 4.63 5.17 1uf4A1 ASP 274 HB2 0.09 0.04 0.06 -0.04 2.71 2.86 1uf4A1 ASP 274 HB3 0.31 -0.03 0.24 -0.04 2.70 3.18 1uf4A1 LEU 275 H -0.03 0.80 0.29 -0.55 8.37 8.88 1uf4A1 LEU 275 HA 0.21 0.06 0.41 -0.75 4.35 4.28 1uf4A1 LEU 275 HB2 0.03 0.01 0.23 -0.04 1.64 1.86 1uf4A1 LEU 275 HB3 0.06 0.01 0.17 -0.04 1.64 1.83 1uf4A1 LEU 275 HG -0.08 0.07 -0.02 -0.04 1.64 1.56 1uf4A1 LEU 275 HD13 -0.03 -0.00 0.05 -0.04 0.93 0.91 1uf4A1 LEU 275 HD23 -0.07 -0.03 -0.05 -0.04 0.89 0.71 1uf4A1 ASP 276 H 0.11 0.09 -0.27 -0.55 8.40 7.78 1uf4A1 ASP 276 HA 0.08 0.18 0.60 -0.75 4.63 4.74 1uf4A1 ASP 276 HB2 0.07 -0.03 0.05 -0.04 2.71 2.76 1uf4A1 ASP 276 HB3 0.06 -0.00 0.06 -0.04 2.70 2.78 1uf4A1 ARG 277 H 0.29 0.62 -0.20 -0.55 8.46 8.61 1uf4A1 ARG 277 HA 0.09 0.00 0.42 -0.75 4.34 4.09 1uf4A1 ARG 277 HB2 0.41 0.02 0.22 -0.04 1.90 2.51 1uf4A1 ARG 277 HB3 0.14 0.07 0.08 -0.04 1.80 2.05 1uf4A1 ARG 277 HG2 -0.19 -0.04 0.04 -0.04 1.67 1.44 1uf4A1 ARG 277 HG3 -0.11 -0.02 0.00 -0.04 1.67 1.51 1uf4A1 ARG 277 HD2 0.01 -0.01 0.04 -0.04 3.22 3.21 1uf4A1 ARG 277 HD3 0.06 -0.00 0.08 -0.04 3.22 3.32 1uf4A1 CYS 278 H 0.16 0.31 -0.31 -0.55 8.50 8.11 1uf4A1 CYS 278 HA -0.05 0.06 0.36 -0.75 4.58 4.20 1uf4A1 CYS 278 HB2 0.06 -0.02 0.17 -0.04 2.97 3.14 1uf4A1 CYS 278 HB3 0.01 0.14 0.21 -0.04 2.97 3.29 1uf4A1 ARG 279 H 0.04 0.40 -0.41 -0.55 8.46 7.95 1uf4A1 ARG 279 HA -0.00 0.02 0.31 -0.75 4.34 3.91 1uf4A1 ARG 279 HB2 0.05 0.09 0.06 -0.04 1.90 2.05 1uf4A1 ARG 279 HB3 0.03 -0.05 0.01 -0.04 1.80 1.74 1uf4A1 ARG 279 HG2 0.00 0.01 0.02 -0.04 1.67 1.65 1uf4A1 ARG 279 HG3 0.04 0.06 0.13 -0.04 1.67 1.85 1uf4A1 ARG 279 HD2 0.03 -0.01 0.04 -0.04 3.22 3.24 1uf4A1 ARG 279 HD3 0.01 -0.03 0.01 -0.04 3.22 3.17 1uf4A1 GLU 280 H 0.03 0.59 -0.19 -0.55 8.60 8.48 1uf4A1 GLU 280 HA 0.11 -0.00 0.32 -0.75 4.29 3.97 1uf4A1 GLU 280 HB2 -0.03 0.07 0.02 -0.04 2.09 2.12 1uf4A1 GLU 280 HB3 -0.03 -0.06 0.07 -0.04 1.99 1.92 1uf4A1 GLU 280 HG2 0.01 -0.06 0.05 -0.04 2.34 2.30 1uf4A1 GLU 280 HG3 0.01 0.19 0.17 -0.04 2.34 2.68 1uf4A1 LEU 281 H 0.01 0.41 -0.37 -0.55 8.37 7.87 1uf4A1 LEU 281 HA -0.04 0.05 0.95 -0.75 4.35 4.55 1uf4A1 LEU 281 HB2 0.01 0.12 0.20 -0.04 1.64 1.94 1uf4A1 LEU 281 HB3 0.10 0.05 0.01 -0.04 1.64 1.76 1uf4A1 LEU 281 HG 0.07 0.32 0.11 -0.04 1.64 2.10 1uf4A1 LEU 281 HD13 -0.08 -0.02 -0.03 -0.04 0.93 0.77 1uf4A1 LEU 281 HD23 -0.03 -0.09 -0.26 -0.04 0.89 0.46 1uf4A1 ARG 282 H -0.02 0.63 0.20 -0.55 8.46 8.72 1uf4A1 ARG 282 HA -0.12 0.27 0.22 -0.75 4.34 3.96 1uf4A1 ARG 282 HB2 -0.09 -0.02 -0.02 -0.04 1.90 1.73 1uf4A1 ARG 282 HB3 -0.21 -0.07 0.14 -0.04 1.80 1.62 1uf4A1 ARG 282 HG2 -0.09 -0.01 0.12 -0.04 1.67 1.65 1uf4A1 ARG 282 HG3 -0.16 0.09 0.08 -0.04 1.67 1.64 1uf4A1 ARG 282 HD2 -0.36 0.01 -0.08 -0.04 3.22 2.75 1uf4A1 ARG 282 HD3 -0.35 0.17 -0.22 -0.04 3.22 2.78 1uf4A1 GLU 283 H -0.03 0.28 -0.61 -0.55 8.60 7.70 1uf4A1 GLU 283 HA -0.15 0.14 0.90 -0.75 4.29 4.43 1uf4A1 GLU 283 HB2 -0.14 0.29 0.06 -0.04 2.09 2.26 1uf4A1 GLU 283 HB3 -0.42 -0.07 0.08 -0.04 1.99 1.54 1uf4A1 GLU 283 HG2 -0.12 -0.01 0.05 -0.04 2.34 2.22 1uf4A1 GLU 283 HG3 -0.08 0.01 -0.20 -0.04 2.34 2.03 1uf4A1 HIS 284 H 0.02 0.30 -0.35 -0.55 8.41 7.85 1uf4A1 HIS 284 HA 0.05 0.19 0.86 -0.75 4.63 4.97 1uf4A1 HIS 284 HB2 -0.04 0.13 0.19 -0.04 3.26 3.51 1uf4A1 HIS 284 HB3 -0.01 -0.04 0.14 -0.04 3.20 3.25 1uf4A1 HIS 284 HD2 -0.02 0.16 -0.11 -0.04 6.97 6.95 1uf4A1 HIS 284 HE1 -0.00 -0.06 -0.03 -0.04 7.75 7.61 1uf4A1 ILE 285 H 0.04 0.20 0.20 -0.55 8.25 8.13 1uf4A1 ILE 285 HA -0.05 0.03 0.35 -0.75 4.18 3.75 1uf4A1 ILE 285 HB -0.21 -0.02 0.19 -0.04 1.89 1.81 1uf4A1 ILE 285 HG12 -0.34 0.03 0.00 -0.04 1.49 1.14 1uf4A1 ILE 285 HG13 -0.18 -0.03 0.09 -0.04 1.21 1.05 1uf4A1 ILE 285 HG23 -1.10 0.01 -0.05 -0.04 0.93 -0.25 1uf4A1 ILE 285 HD13 -0.21 -0.01 0.01 -0.04 0.88 0.63 1uf4A1 PHE 286 H 0.01 0.41 -0.21 -0.55 8.34 7.99 1uf4A1 PHE 286 HA 0.19 0.18 0.80 -0.75 4.62 5.03 1uf4A1 PHE 286 HB2 -0.05 -0.03 -0.20 -0.04 3.15 2.83 1uf4A1 PHE 286 HB3 0.15 0.03 0.06 -0.04 3.06 3.26 1uf4A1 PHE 286 HD2 -0.11 0.13 -0.10 -0.04 7.28 7.17 1uf4A1 PHE 286 HE2 -0.83 -0.00 -0.20 -0.04 7.38 6.31 1uf4A1 PHE 286 HZ -0.48 -0.07 -0.08 -0.04 7.32 6.65 1uf4A1 ASN 287 H 0.33 0.54 -0.50 -0.55 8.53 8.35 1uf4A1 ASN 287 HA -0.01 0.34 0.36 -0.75 4.76 4.70 1uf4A1 ASN 287 HB2 -0.04 0.04 -0.40 -0.04 2.88 2.44 1uf4A1 ASN 287 HB3 -0.18 -0.02 0.05 -0.04 2.79 2.61 1uf4A1 ASN 287 HD21 -0.10 -0.07 0.02 -0.04 7.03 6.84 1uf4A1 ASN 287 HD22 -0.15 0.25 -0.05 -0.04 7.74 7.75 1uf4A1 PHE 288 H 0.08 0.44 0.18 -0.55 8.34 8.49 1uf4A1 PHE 288 HA 0.07 -0.01 0.29 -0.75 4.62 4.21 1uf4A1 PHE 288 HB2 0.01 -0.01 0.19 -0.04 3.15 3.30 1uf4A1 PHE 288 HB3 0.03 -0.03 0.01 -0.04 3.06 3.02 1uf4A1 PHE 288 HD2 0.04 -0.08 -0.07 -0.04 7.28 7.13 1uf4A1 PHE 288 HE2 -0.08 0.01 -0.15 -0.04 7.38 7.11 1uf4A1 PHE 288 HZ -0.10 0.04 0.05 -0.04 7.32 7.27 1uf4A1 LYS 289 H 0.12 0.16 -0.05 -0.55 8.42 8.09 1uf4A1 LYS 289 HA 0.05 0.06 0.35 -0.75 4.32 4.03 1uf4A1 LYS 289 HB2 0.02 -0.00 0.09 -0.04 1.87 1.94 1uf4A1 LYS 289 HB3 -0.00 0.03 -0.05 -0.04 1.79 1.72 1uf4A1 LYS 289 HG2 0.02 -0.00 0.03 -0.04 1.46 1.46 1uf4A1 LYS 289 HG3 0.02 -0.00 0.07 -0.04 1.46 1.51 1uf4A1 LYS 289 HD2 0.09 -0.04 -0.04 -0.04 1.69 1.66 1uf4A1 LYS 289 HD3 0.07 0.03 0.05 -0.04 1.68 1.79 1uf4A1 LYS 289 HE2 0.06 0.05 0.01 -0.04 2.99 3.07 1uf4A1 LYS 289 HE3 0.03 -0.00 0.02 -0.04 2.99 2.99 1uf4A1 GLN 290 H -0.06 0.23 -0.49 -0.55 8.47 7.61 1uf4A1 GLN 290 HA -0.08 0.15 0.84 -0.75 4.36 4.52 1uf4A1 GLN 290 HB2 -0.16 -0.09 -0.01 -0.04 2.15 1.85 1uf4A1 GLN 290 HB3 -0.46 0.11 0.03 -0.04 2.02 1.66 1uf4A1 GLN 290 HG2 -0.41 0.03 -0.10 -0.04 2.40 1.88 1uf4A1 GLN 290 HG3 -0.12 -0.04 0.09 -0.04 2.39 2.28 1uf4A1 GLN 290 HE21 0.01 -0.04 -0.01 -0.04 6.97 6.89 1uf4A1 GLN 290 HE22 0.03 0.01 -0.04 -0.04 7.69 7.65 1uf4A1 HIS 291 H 0.04 0.31 0.02 -0.55 8.41 8.23 1uf4A1 HIS 291 HA 0.06 0.20 1.11 -0.75 4.63 5.24 1uf4A1 HIS 291 HB2 0.15 0.03 -0.03 -0.04 3.26 3.36 1uf4A1 HIS 291 HB3 0.10 -0.08 -0.00 -0.04 3.20 3.18 1uf4A1 HIS 291 HD2 0.13 -0.06 -0.15 -0.04 6.97 6.85 1uf4A1 HIS 291 HE1 0.04 -0.08 -0.06 -0.04 7.75 7.60 1uf4A1 ARG 292 H 0.14 0.42 0.19 -0.55 8.46 8.65 1uf4A1 ARG 292 HA 0.16 -0.00 0.38 -0.75 4.34 4.12 1uf4A1 ARG 292 HB2 0.03 0.11 0.07 -0.04 1.90 2.07 1uf4A1 ARG 292 HB3 0.11 -0.13 0.02 -0.04 1.80 1.77 1uf4A1 ARG 292 HG2 -0.08 -0.01 0.01 -0.04 1.67 1.56 1uf4A1 ARG 292 HG3 0.01 0.01 0.10 -0.04 1.67 1.75 1uf4A1 ARG 292 HD2 -1.39 0.06 0.01 -0.04 3.22 1.86 1uf4A1 ARG 292 HD3 -0.25 -0.02 -0.02 -0.04 3.22 2.89 1uf4A1 GLN 293 H 0.01 0.09 0.03 -0.55 8.47 8.06 1uf4A1 GLN 293 HA -0.13 0.22 0.77 -0.75 4.36 4.47 1uf4A1 GLN 293 HB2 -0.05 -0.04 0.18 -0.04 2.15 2.19 1uf4A1 GLN 293 HB3 0.03 -0.08 0.13 -0.04 2.02 2.06 1uf4A1 GLN 293 HG2 0.07 0.17 -0.19 -0.04 2.40 2.41 1uf4A1 GLN 293 HG3 0.06 -0.06 -0.02 -0.04 2.39 2.34 1uf4A1 GLN 293 HE21 0.04 -0.05 -0.12 -0.04 6.97 6.79 1uf4A1 GLN 293 HE22 0.08 0.40 -0.27 -0.04 7.69 7.86 1uf4A1 PRO 294 HA -0.86 0.03 0.39 -0.51 4.44 3.49 1uf4A1 PRO 294 HB2 -0.10 0.04 -0.02 -0.04 2.28 2.16 1uf4A1 PRO 294 HB3 -0.06 0.07 0.06 -0.04 2.02 2.05 1uf4A1 PRO 294 HG2 -0.14 0.00 -0.02 -0.04 2.03 1.83 1uf4A1 PRO 294 HG3 -0.07 0.11 -0.03 -0.04 2.03 2.00 1uf4A1 PRO 294 HD2 -0.14 0.29 -0.10 -0.04 3.68 3.69 1uf4A1 PRO 294 HD3 -0.12 0.12 -0.21 -0.04 3.65 3.41 1uf4A1 GLN 295 H -0.29 0.17 -0.46 -0.55 8.47 7.34 1uf4A1 GLN 295 HA -0.19 0.08 0.40 -0.75 4.36 3.90 1uf4A1 GLN 295 HB2 -0.29 0.01 0.10 -0.04 2.15 1.93 1uf4A1 GLN 295 HB3 -0.20 0.02 0.06 -0.04 2.02 1.86 1uf4A1 GLN 295 HG2 -0.73 0.06 -0.22 -0.04 2.40 1.47 1uf4A1 GLN 295 HG3 -0.35 0.01 -0.05 -0.04 2.39 1.96 1uf4A1 GLN 295 HE21 -0.05 0.10 0.01 -0.04 6.97 6.99 1uf4A1 GLN 295 HE22 -0.07 -0.01 -0.01 -0.04 7.69 7.56 1uf4A1 HIS 296 H -0.38 0.52 -0.35 -0.55 8.41 7.66 1uf4A1 HIS 296 HA -0.03 0.19 0.97 -0.75 4.63 5.00 1uf4A1 HIS 296 HB2 -0.12 0.15 0.08 -0.04 3.26 3.34 1uf4A1 HIS 296 HB3 0.03 -0.03 0.16 -0.04 3.20 3.31 1uf4A1 HIS 296 HD2 -0.01 -0.01 0.04 -0.04 6.97 6.94 1uf4A1 HIS 296 HE1 -0.03 0.00 -0.03 -0.04 7.75 7.65 1uf4A1 TYR 297 H -0.11 0.42 -0.13 -0.55 8.29 7.92 1uf4A1 TYR 297 HA 0.02 0.19 0.78 -0.75 4.56 4.80 1uf4A1 TYR 297 HB2 -0.02 0.09 0.05 -0.04 3.06 3.14 1uf4A1 TYR 297 HB3 -0.02 -0.02 0.12 -0.04 2.98 3.02 1uf4A1 TYR 297 HD2 -0.02 0.05 -0.24 -0.04 7.15 6.90 1uf4A1 TYR 297 HE2 -0.05 0.05 -0.09 -0.04 6.85 6.72 1uf4A1 GLY 298 H 0.05 0.19 -0.28 -0.55 8.43 7.84 1uf4A1 GLY 298 HA2 0.04 0.06 0.29 -0.51 4.01 3.89 1uf4A1 GLY 298 HA3 0.03 0.09 0.24 -0.51 4.01 3.85 1uf4A1 LEU 299 H 0.07 0.14 -0.36 -0.55 8.37 7.68 1uf4A1 LEU 299 HA 0.04 0.04 0.35 -0.75 4.35 4.03 1uf4A1 LEU 299 HB2 0.05 -0.02 0.06 -0.04 1.64 1.69 1uf4A1 LEU 299 HB3 0.05 0.04 -0.01 -0.04 1.64 1.68 1uf4A1 LEU 299 HG 0.04 0.04 -0.06 -0.04 1.64 1.62 1uf4A1 LEU 299 HD13 0.03 -0.00 0.04 -0.04 0.93 0.96 1uf4A1 LEU 299 HD23 0.03 -0.00 -0.02 -0.04 0.89 0.86 1uf4A1 ILE 300 H 0.06 0.53 -0.21 -0.55 8.25 8.08 1uf4A1 ILE 300 HA 0.04 0.04 0.41 -0.75 4.18 3.92 1uf4A1 ILE 300 HB 0.04 0.07 0.05 -0.04 1.89 2.02 1uf4A1 ILE 300 HG12 -0.00 -0.04 0.02 -0.04 1.49 1.44 1uf4A1 ILE 300 HG13 0.04 -0.03 0.09 -0.04 1.21 1.26 1uf4A1 ILE 300 HG23 0.02 -0.02 -0.02 -0.04 0.93 0.87 1uf4A1 ILE 300 HD13 -0.11 -0.02 0.03 -0.04 0.88 0.75 1uf4A1 ALA 301 H 0.05 0.34 -0.23 -0.55 8.40 8.01 1uf4A1 ALA 301 HA 0.04 0.17 0.76 -0.75 4.34 4.56 1uf4A1 ALA 301 HB3 0.04 -0.02 0.03 -0.04 1.41 1.41 1uf4A1 GLU 302 H 0.04 0.23 -0.24 -0.55 8.60 8.09 1uf4A1 GLU 302 HA 0.02 -0.05 0.47 -0.75 4.29 3.98 1uf4A1 GLU 302 HB2 0.03 0.12 0.12 -0.04 2.09 2.32 1uf4A1 GLU 302 HB3 0.02 0.05 -0.03 -0.04 1.99 1.99 1uf4A1 GLU 302 HG2 0.02 -0.06 -0.02 -0.04 2.34 2.25 1uf4A1 GLU 302 HG3 0.03 0.14 -0.07 -0.04 2.34 2.40 1uf4A1 LEU 303 H 0.02 0.01 0.09 -0.55 8.37 7.94 1uf4A1 LEU 303 HA 0.02 0.21 0.36 -0.75 4.35 4.19 1uf4A1 LEU 303 HB2 0.01 -0.04 0.11 -0.04 1.64 1.68 1uf4A1 LEU 303 HB3 0.01 0.00 0.07 -0.04 1.64 1.69 1uf4A1 LEU 303 HG 0.01 -0.03 0.03 -0.04 1.64 1.61 1uf4A1 LEU 303 HD13 0.01 0.03 -0.06 -0.04 0.93 0.87 1uf4A1 LEU 303 HD23 0.02 0.00 0.07 -0.04 0.89 0.93