============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. TRP 2 1.040 19.307 35.569 20.564 -99.200 -91.000 TRP6 2 1.020 17.082 34.875 20.044 -99.200 -91.000 TYR 6 0.840 13.177 34.361 14.516 -99.200 -91.000 PHE 29 1.000 12.926 17.482 1.990 -99.200 -91.000 HIS 31 0.900 13.666 9.816 10.347 -99.200 -91.000 PHE 39 1.000 12.861 23.593 1.405 -99.200 -91.000 TYR 44 0.840 2.792 20.230 -6.885 -99.200 -91.000 PHE 56 1.000 18.980 9.549 3.025 -99.200 -91.000 HIS 57 0.900 12.230 11.594 2.321 -99.200 -91.000 TYR 60 0.840 6.573 9.749 2.721 -99.200 -91.000 PHE 61 1.000 5.735 9.561 10.581 -99.200 -91.000 HIS 66 0.900 9.462 15.230 -1.244 -99.200 -91.000 HIS 74 0.900 10.764 20.241 -12.866 -99.200 -91.000 HIS 76 0.900 14.457 12.411 -10.758 -99.200 -91.000 HIS 81 0.900 25.004 -3.057 10.928 -99.200 -91.000 PHE 82 1.000 17.947 5.179 11.777 -99.200 -91.000 HIS 83 0.900 26.028 1.866 14.350 -99.200 -91.000 PHE 89 1.000 23.385 12.561 6.070 -99.200 -91.000 PHE 93 1.000 30.863 6.405 2.654 -99.200 -91.000 PHE 94 1.000 22.566 12.825 -0.431 -99.200 -91.000 TYR 111 0.840 22.597 27.510 21.971 -99.200 -91.000 PHE 114 1.000 18.498 19.800 15.094 -99.200 -91.000 TYR 120 0.840 17.754 11.336 8.586 -99.200 -91.000 PHE 141 1.000 14.223 23.993 23.884 -99.200 -91.000 HIS 149 0.900 22.819 30.847 18.399 -99.200 -91.000 HIS 155 0.900 18.232 30.474 2.798 -99.200 -91.000 HIS 208 0.900 7.981 -6.443 35.293 -99.200 -91.000 HIS 214 0.900 20.459 4.361 25.383 -99.200 -91.000 PHE 218 1.000 9.730 8.421 23.925 -99.200 -91.000 HIS 239 0.900 22.890 9.996 28.822 -99.200 -91.000 PHE 249 1.000 7.181 7.432 15.143 -99.200 -91.000 TYR 255 0.840 3.654 14.719 18.389 -99.200 -91.000 PHE 257 1.000 5.019 12.882 29.586 -99.200 -91.000 TYR 267 0.840 21.506 12.310 24.480 -99.200 -91.000 TYR 271 0.840 25.263 9.118 22.850 -99.200 -91.000 PHE 304 1.000 18.762 0.071 20.691 -99.200 -91.000 PHE 320 1.000 9.105 -14.112 15.367 -99.200 -91.000 TYR 345 0.840 15.926 -15.440 26.753 -99.200 -91.000 TYR 350 0.840 0.429 -20.837 19.640 -99.200 -91.000 HIS 372 0.900 -1.386 -22.114 14.287 -99.200 -91.000 PHE 375 1.000 1.904 -23.202 9.266 -99.200 -91.000 PHE 387 1.000 19.925 -33.212 14.877 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3d3uA1 GLN 2 HA -0.22 -0.08 0.24 -0.75 4.36 3.55 3d3uA1 GLN 2 HB2 -0.11 -0.03 0.03 -0.04 2.15 1.99 3d3uA1 GLN 2 HB3 -0.26 -0.08 0.04 -0.04 2.02 1.69 3d3uA1 GLN 2 HG2 -0.12 0.01 0.03 -0.04 2.40 2.28 3d3uA1 GLN 2 HG3 -0.08 0.03 0.05 -0.04 2.39 2.35 3d3uA1 GLN 2 HE21 -0.02 0.02 0.02 -0.04 6.97 6.94 3d3uA1 GLN 2 HE22 -0.03 0.01 0.02 -0.04 7.69 7.65 3d3uA1 TRP 3 H -0.82 0.10 0.15 -0.55 7.97 6.85 3d3uA1 TRP 3 HA 0.03 0.29 0.95 -0.75 4.62 5.14 3d3uA1 TRP 3 HB2 0.01 -0.00 0.05 -0.04 3.23 3.24 3d3uA1 TRP 3 HB3 0.07 0.11 0.03 -0.04 3.23 3.40 3d3uA1 TRP 3 HD1 0.03 0.08 -0.04 -0.04 7.22 7.24 3d3uA1 TRP 3 HE1 -0.00 0.24 -0.04 -0.04 10.20 10.36 3d3uA1 TRP 3 HE3 0.01 -0.03 -0.42 -0.04 7.59 7.11 3d3uA1 TRP 3 HZ2 -0.05 0.10 -0.09 -0.04 7.44 7.35 3d3uA1 TRP 3 HZ3 -0.15 0.04 -0.07 -0.04 7.13 6.91 3d3uA1 TRP 3 HH2 -0.12 0.09 -0.13 -0.04 7.19 7.00 3d3uA1 GLN 4 H -1.20 0.10 0.10 -0.55 8.47 6.92 3d3uA1 GLN 4 HA -0.04 0.08 0.55 -0.75 4.36 4.20 3d3uA1 GLN 4 HB2 -0.35 0.06 0.05 -0.04 2.15 1.86 3d3uA1 GLN 4 HB3 -0.95 0.06 0.10 -0.04 2.02 1.19 3d3uA1 GLN 4 HG2 -0.55 -0.13 0.04 -0.04 2.40 1.72 3d3uA1 GLN 4 HG3 -0.39 0.07 -0.04 -0.04 2.39 1.99 3d3uA1 GLN 4 HE21 -0.39 0.04 0.02 -0.04 6.97 6.61 3d3uA1 GLN 4 HE22 -0.35 0.02 0.00 -0.04 7.69 7.33 3d3uA1 GLU 5 H -0.12 0.12 -0.60 -0.55 8.60 7.46 3d3uA1 GLU 5 HA -0.02 0.12 0.58 -0.75 4.29 4.21 3d3uA1 GLU 5 HB2 -0.07 -0.04 -0.01 -0.04 2.09 1.94 3d3uA1 GLU 5 HB3 -0.02 0.15 -0.02 -0.04 1.99 2.05 3d3uA1 GLU 5 HG2 -0.02 0.02 -0.01 -0.04 2.34 2.29 3d3uA1 GLU 5 HG3 -0.00 0.04 -0.06 -0.04 2.34 2.28 3d3uA1 LEU 6 H 0.09 0.13 -0.29 -0.55 8.37 7.75 3d3uA1 LEU 6 HA 0.06 0.10 0.62 -0.75 4.35 4.38 3d3uA1 LEU 6 HB2 0.15 -0.05 0.18 -0.04 1.64 1.88 3d3uA1 LEU 6 HB3 0.16 0.03 -0.10 -0.04 1.64 1.69 3d3uA1 LEU 6 HG 0.05 0.07 -0.00 -0.04 1.64 1.72 3d3uA1 LEU 6 HD13 0.05 -0.01 -0.00 -0.04 0.93 0.94 3d3uA1 LEU 6 HD23 0.09 0.00 -0.02 -0.04 0.89 0.92 3d3uA1 TYR 7 H 0.28 0.35 0.02 -0.55 8.29 8.39 3d3uA1 TYR 7 HA 0.09 0.07 0.31 -0.75 4.56 4.28 3d3uA1 TYR 7 HB2 0.27 -0.07 0.10 -0.04 3.06 3.33 3d3uA1 TYR 7 HB3 0.04 0.11 0.17 -0.04 2.98 3.26 3d3uA1 TYR 7 HD2 0.13 0.02 -0.14 -0.04 7.15 7.12 3d3uA1 TYR 7 HE2 0.06 -0.00 -0.05 -0.04 6.85 6.82 3d3uA1 ARG 8 H 0.16 0.49 -0.35 -0.55 8.46 8.20 3d3uA1 ARG 8 HA 0.12 -0.02 0.28 -0.75 4.34 3.97 3d3uA1 ARG 8 HB2 0.05 0.09 0.17 -0.04 1.90 2.17 3d3uA1 ARG 8 HB3 0.04 -0.01 0.03 -0.04 1.80 1.82 3d3uA1 ARG 8 HG2 0.09 -0.01 0.03 -0.04 1.67 1.73 3d3uA1 ARG 8 HG3 0.03 -0.04 0.02 -0.04 1.67 1.63 3d3uA1 ARG 8 HD2 0.06 -0.02 0.02 -0.04 3.22 3.23 3d3uA1 ARG 8 HD3 0.10 0.05 0.07 -0.04 3.22 3.40 3d3uA1 GLN 9 H 0.04 0.26 -0.31 -0.55 8.47 7.92 3d3uA1 GLN 9 HA 0.01 -0.00 0.16 -0.75 4.36 3.78 3d3uA1 GLN 9 HB2 0.02 -0.07 0.11 -0.04 2.15 2.16 3d3uA1 GLN 9 HB3 0.02 0.03 0.18 -0.04 2.02 2.21 3d3uA1 GLN 9 HG2 0.00 0.06 0.13 -0.04 2.40 2.55 3d3uA1 GLN 9 HG3 0.01 -0.08 0.08 -0.04 2.39 2.36 3d3uA1 GLN 9 HE21 0.01 -0.03 -0.00 -0.04 6.97 6.91 3d3uA1 GLN 9 HE22 0.01 -0.04 0.00 -0.04 7.69 7.63 3d3uA1 ARG 10 H -0.03 0.32 -0.49 -0.55 8.46 7.71 3d3uA1 ARG 10 HA -0.03 0.17 0.81 -0.75 4.34 4.54 3d3uA1 ARG 10 HB2 -0.06 0.12 -0.04 -0.04 1.90 1.88 3d3uA1 ARG 10 HB3 -0.08 -0.17 -0.18 -0.04 1.80 1.33 3d3uA1 ARG 10 HG2 -0.10 0.19 0.02 -0.04 1.67 1.74 3d3uA1 ARG 10 HG3 -0.05 -0.04 -0.09 -0.04 1.67 1.45 3d3uA1 ARG 10 HD2 -0.00 -0.12 -0.07 -0.04 3.22 2.99 3d3uA1 ARG 10 HD3 -0.02 -0.05 -0.12 -0.04 3.22 2.99 3d3uA1 VAL 11 H -0.06 0.29 0.07 -0.55 8.24 7.99 3d3uA1 VAL 11 HA -0.07 0.16 1.02 -0.75 4.13 4.49 3d3uA1 VAL 11 HB -0.21 -0.09 0.14 -0.04 2.12 1.92 3d3uA1 VAL 11 HG13 -0.01 0.05 0.17 -0.04 0.97 1.14 3d3uA1 VAL 11 HG23 -0.00 -0.03 0.01 -0.04 0.95 0.89 3d3uA1 CYS 12 H 0.01 0.55 0.37 -0.55 8.50 8.88 3d3uA1 CYS 12 HA 0.02 0.10 0.44 -0.75 4.58 4.38 3d3uA1 CYS 12 HB2 0.02 -0.28 0.18 -0.04 2.97 2.85 3d3uA1 CYS 12 HB3 0.05 0.16 0.03 -0.04 2.97 3.17 3d3uA1 SER 13 H 0.00 0.10 0.15 -0.55 8.46 8.17 3d3uA1 SER 13 HA 0.01 0.21 0.74 -0.75 4.49 4.69 3d3uA1 SER 13 HB2 -0.01 -0.00 0.12 -0.04 3.95 4.02 3d3uA1 SER 13 HB3 -0.00 0.14 0.10 -0.04 3.93 4.13 3d3uA1 ALA 14 H -0.00 0.21 0.11 -0.55 8.40 8.16 3d3uA1 ALA 14 HA 0.03 0.12 0.29 -0.75 4.34 4.03 3d3uA1 ALA 14 HB3 -0.04 0.02 0.01 -0.04 1.41 1.36 3d3uA1 ASP 15 H -0.05 0.05 -0.23 -0.55 8.40 7.62 3d3uA1 ASP 15 HA -0.13 0.13 0.07 -0.75 4.63 3.95 3d3uA1 ASP 15 HB2 -0.04 -0.06 0.05 -0.04 2.71 2.62 3d3uA1 ASP 15 HB3 -0.06 0.11 -0.03 -0.04 2.70 2.68 3d3uA1 GLU 16 H -0.04 -0.04 -0.25 -0.55 8.60 7.73 3d3uA1 GLU 16 HA -0.04 0.10 0.36 -0.75 4.29 3.95 3d3uA1 GLU 16 HB2 -0.01 -0.01 0.09 -0.04 2.09 2.12 3d3uA1 GLU 16 HB3 -0.01 0.10 0.05 -0.04 1.99 2.10 3d3uA1 GLU 16 HG2 -0.01 0.08 0.03 -0.04 2.34 2.40 3d3uA1 GLU 16 HG3 -0.02 -0.14 0.06 -0.04 2.34 2.20 3d3uA1 ALA 17 H -0.05 0.42 -0.31 -0.55 8.40 7.91 3d3uA1 ALA 17 HA -0.31 0.08 0.54 -0.75 4.34 3.90 3d3uA1 ALA 17 HB3 0.01 0.00 -0.04 -0.04 1.41 1.34 3d3uA1 VAL 18 H -0.21 0.60 -0.01 -0.55 8.24 8.07 3d3uA1 VAL 18 HA -0.12 0.01 0.39 -0.75 4.13 3.65 3d3uA1 VAL 18 HB -0.21 0.02 0.03 -0.04 2.12 1.92 3d3uA1 VAL 18 HG13 -0.13 0.02 -0.30 -0.04 0.97 0.52 3d3uA1 VAL 18 HG23 -0.73 -0.02 -0.23 -0.04 0.95 -0.07 3d3uA1 VAL 19 H -0.10 0.64 -0.16 -0.55 8.24 8.08 3d3uA1 VAL 19 HA -0.05 0.10 0.15 -0.75 4.13 3.58 3d3uA1 VAL 19 HB -0.05 -0.01 0.09 -0.04 2.12 2.12 3d3uA1 VAL 19 HG13 -0.02 -0.00 -0.14 -0.04 0.97 0.76 3d3uA1 VAL 19 HG23 -0.06 0.01 0.00 -0.04 0.95 0.86 3d3uA1 ASP 20 H -0.09 0.50 -0.16 -0.55 8.40 8.10 3d3uA1 ASP 20 HA -0.01 0.04 0.38 -0.75 4.63 4.29 3d3uA1 ASP 20 HB2 -0.12 0.03 0.06 -0.04 2.71 2.64 3d3uA1 ASP 20 HB3 0.05 -0.03 0.03 -0.04 2.70 2.70 3d3uA1 SER 21 H -0.09 0.57 -0.18 -0.55 8.46 8.21 3d3uA1 SER 21 HA 0.06 0.12 0.56 -0.75 4.49 4.48 3d3uA1 SER 21 HB2 0.10 -0.09 0.01 -0.04 3.95 3.93 3d3uA1 SER 21 HB3 -0.18 -0.07 -0.01 -0.04 3.93 3.63 3d3uA1 LEU 22 H 0.01 0.44 -0.44 -0.55 8.37 7.84 3d3uA1 LEU 22 HA 0.07 0.19 0.92 -0.75 4.35 4.77 3d3uA1 LEU 22 HB2 0.03 0.18 0.10 -0.04 1.64 1.91 3d3uA1 LEU 22 HB3 0.06 -0.06 0.02 -0.04 1.64 1.62 3d3uA1 LEU 22 HG 0.16 -0.01 -0.10 -0.04 1.64 1.65 3d3uA1 LEU 22 HD13 0.19 -0.03 -0.13 -0.04 0.93 0.92 3d3uA1 LEU 22 HD23 0.18 0.04 -0.34 -0.04 0.89 0.73 3d3uA1 LYS 23 H 0.03 0.22 -0.18 -0.55 8.42 7.94 3d3uA1 LYS 23 HA 0.01 0.09 0.38 -0.75 4.32 4.04 3d3uA1 LYS 23 HB2 0.01 -0.01 0.07 -0.04 1.87 1.90 3d3uA1 LYS 23 HB3 0.01 0.01 0.07 -0.04 1.79 1.84 3d3uA1 LYS 23 HG2 0.02 0.07 -0.03 -0.04 1.46 1.48 3d3uA1 LYS 23 HG3 0.01 -0.06 0.02 -0.04 1.46 1.39 3d3uA1 LYS 23 HD2 0.01 -0.04 0.03 -0.04 1.69 1.65 3d3uA1 LYS 23 HD3 0.01 -0.01 -0.26 -0.04 1.68 1.39 3d3uA1 LYS 23 HE2 0.01 -0.06 -0.01 -0.04 2.99 2.89 3d3uA1 LYS 23 HE3 0.02 0.22 0.00 -0.04 2.99 3.19 3d3uA1 PRO 24 HA 0.00 -0.15 0.61 -0.51 4.44 4.39 3d3uA1 PRO 24 HB2 -0.00 0.03 0.05 -0.04 2.28 2.31 3d3uA1 PRO 24 HB3 -0.00 -0.01 0.20 -0.04 2.02 2.16 3d3uA1 PRO 24 HG2 0.00 0.00 0.13 -0.04 2.03 2.12 3d3uA1 PRO 24 HG3 0.00 0.09 0.17 -0.04 2.03 2.25 3d3uA1 PRO 24 HD2 0.01 0.06 0.26 -0.04 3.68 3.96 3d3uA1 PRO 24 HD3 0.01 0.25 0.23 -0.04 3.65 4.10 3d3uA1 GLY 25 H -0.01 -0.38 0.27 -0.55 8.43 7.76 3d3uA1 GLY 25 HA2 -0.01 0.15 0.47 -0.51 4.01 4.11 3d3uA1 GLY 25 HA3 -0.01 -0.01 0.51 -0.51 4.01 3.99 3d3uA1 THR 26 H 0.01 0.39 -0.35 -0.55 8.28 7.77 3d3uA1 THR 26 HA -0.02 0.04 0.58 -0.75 4.39 4.24 3d3uA1 THR 26 HB 0.02 -0.04 -0.00 -0.04 4.32 4.25 3d3uA1 THR 26 HG23 0.01 0.01 0.03 -0.04 1.22 1.22 3d3uA1 LYS 27 H -0.07 0.15 0.27 -0.55 8.42 8.22 3d3uA1 LYS 27 HA 0.06 0.22 1.04 -0.75 4.32 4.88 3d3uA1 LYS 27 HB2 -0.35 -0.05 0.07 -0.04 1.87 1.50 3d3uA1 LYS 27 HB3 -0.24 -0.01 -0.04 -0.04 1.79 1.46 3d3uA1 LYS 27 HG2 -0.06 -0.03 -0.01 -0.04 1.46 1.32 3d3uA1 LYS 27 HG3 -0.08 0.04 -0.14 -0.04 1.46 1.24 3d3uA1 LYS 27 HD2 -0.18 0.04 0.06 -0.04 1.69 1.57 3d3uA1 LYS 27 HD3 -0.51 0.05 -0.14 -0.04 1.68 1.04 3d3uA1 LYS 27 HE2 -0.14 0.01 0.01 -0.04 2.99 2.83 3d3uA1 LYS 27 HE3 -0.18 -0.05 -0.04 -0.04 2.99 2.67 3d3uA1 VAL 28 H 0.17 0.73 0.44 -0.55 8.24 9.03 3d3uA1 VAL 28 HA 0.08 0.26 1.05 -0.75 4.13 4.77 3d3uA1 VAL 28 HB 0.13 0.02 -0.03 -0.04 2.12 2.20 3d3uA1 VAL 28 HG13 0.09 0.07 -0.27 -0.04 0.97 0.82 3d3uA1 VAL 28 HG23 0.06 -0.04 -0.23 -0.04 0.95 0.70 3d3uA1 VAL 29 H 0.12 0.49 0.43 -0.55 8.24 8.74 3d3uA1 VAL 29 HA 0.16 0.22 1.03 -0.75 4.13 4.79 3d3uA1 VAL 29 HB 0.02 -0.01 0.11 -0.04 2.12 2.20 3d3uA1 VAL 29 HG13 0.21 -0.02 -0.19 -0.04 0.97 0.93 3d3uA1 VAL 29 HG23 0.25 -0.01 -0.13 -0.04 0.95 1.03 3d3uA1 PHE 30 H 0.17 0.54 0.32 -0.55 8.34 8.82 3d3uA1 PHE 30 HA -0.00 0.30 1.15 -0.75 4.62 5.31 3d3uA1 PHE 30 HB2 0.03 -0.08 0.11 -0.04 3.15 3.17 3d3uA1 PHE 30 HB3 -0.01 0.04 0.08 -0.04 3.06 3.13 3d3uA1 PHE 30 HD2 -0.05 0.00 -0.25 -0.04 7.28 6.95 3d3uA1 PHE 30 HE2 0.08 0.01 -0.17 -0.04 7.38 7.27 3d3uA1 PHE 30 HZ 0.19 0.05 -0.18 -0.04 7.32 7.33 3d3uA1 GLY 31 H 0.07 0.46 0.38 -0.55 8.43 8.80 3d3uA1 GLY 31 HA2 -0.08 -0.05 0.36 -0.51 4.01 3.73 3d3uA1 GLY 31 HA3 -0.01 0.02 0.36 -0.51 4.01 3.86 3d3uA1 HIS 32 H -0.01 0.01 0.11 -0.55 8.41 7.97 3d3uA1 HIS 32 HA -0.06 0.54 1.54 -0.75 4.63 5.90 3d3uA1 HIS 32 HB2 0.04 0.26 0.19 -0.04 3.26 3.71 3d3uA1 HIS 32 HB3 0.26 0.06 -0.13 -0.04 3.20 3.34 3d3uA1 HIS 32 HD2 -0.21 -0.05 0.06 -0.04 6.97 6.72 3d3uA1 HIS 32 HE1 0.24 0.03 0.02 -0.04 7.75 8.00 3d3uA1 ALA 33 H -0.38 0.93 0.31 -0.55 8.40 8.72 3d3uA1 ALA 33 HA -1.37 0.00 0.18 -0.75 4.34 2.40 3d3uA1 ALA 33 HB3 -0.68 0.06 0.02 -0.04 1.41 0.76 3d3uA1 ALA 34 H -0.14 0.26 0.25 -0.55 8.40 8.22 3d3uA1 ALA 34 HA 0.20 0.12 0.54 -0.75 4.34 4.45 3d3uA1 ALA 34 HB3 0.16 0.04 0.17 -0.04 1.41 1.74 3d3uA1 ALA 35 H -0.12 0.26 -0.44 -0.55 8.40 7.56 3d3uA1 ALA 35 HA -0.05 0.21 0.76 -0.75 4.34 4.51 3d3uA1 ALA 35 HB3 -0.03 0.02 0.07 -0.04 1.41 1.43 3d3uA1 ALA 36 H -0.07 0.10 -0.54 -0.55 8.40 7.35 3d3uA1 ALA 36 HA -0.04 0.36 0.29 -0.75 4.34 4.20 3d3uA1 ALA 36 HB3 -0.03 0.00 0.02 -0.04 1.41 1.36 3d3uA1 PRO 37 HA -0.08 0.10 0.46 -0.51 4.44 4.41 3d3uA1 PRO 37 HB2 -0.26 -0.09 0.07 -0.04 2.28 1.96 3d3uA1 PRO 37 HB3 -0.15 0.11 -0.18 -0.04 2.02 1.75 3d3uA1 PRO 37 HG2 -0.66 0.08 0.05 -0.04 2.03 1.46 3d3uA1 PRO 37 HG3 -0.19 0.09 0.05 -0.04 2.03 1.94 3d3uA1 PRO 37 HD2 -0.46 0.06 0.02 -0.04 3.68 3.26 3d3uA1 PRO 37 HD3 -0.09 0.29 0.22 -0.04 3.65 4.03 3d3uA1 VAL 38 H -0.03 0.48 0.07 -0.55 8.24 8.21 3d3uA1 VAL 38 HA -0.01 0.06 0.24 -0.75 4.13 3.67 3d3uA1 VAL 38 HB 0.02 -0.06 -0.11 -0.04 2.12 1.93 3d3uA1 VAL 38 HG13 0.00 0.08 0.05 -0.04 0.97 1.07 3d3uA1 VAL 38 HG23 -0.00 0.01 -0.20 -0.04 0.95 0.72 3d3uA1 ARG 39 H -0.00 0.15 -0.17 -0.55 8.46 7.89 3d3uA1 ARG 39 HA 0.01 0.08 0.40 -0.75 4.34 4.07 3d3uA1 ARG 39 HB2 0.02 0.01 0.03 -0.04 1.90 1.92 3d3uA1 ARG 39 HB3 0.03 0.02 -0.16 -0.04 1.80 1.65 3d3uA1 ARG 39 HG2 0.01 0.05 -0.02 -0.04 1.67 1.67 3d3uA1 ARG 39 HG3 0.00 0.01 0.04 -0.04 1.67 1.68 3d3uA1 ARG 39 HD2 0.01 0.06 -0.04 -0.04 3.22 3.20 3d3uA1 ARG 39 HD3 0.00 -0.02 -0.06 -0.04 3.22 3.10 3d3uA1 PHE 40 H 0.11 0.13 -0.28 -0.55 8.34 7.75 3d3uA1 PHE 40 HA -0.03 0.02 0.50 -0.75 4.62 4.35 3d3uA1 PHE 40 HB2 -0.13 -0.07 0.00 -0.04 3.15 2.92 3d3uA1 PHE 40 HB3 -0.29 0.23 -0.02 -0.04 3.06 2.94 3d3uA1 PHE 40 HD2 -0.03 -0.02 -0.23 -0.04 7.28 6.96 3d3uA1 PHE 40 HE2 0.08 0.04 -0.21 -0.04 7.38 7.24 3d3uA1 PHE 40 HZ 0.04 0.12 -0.20 -0.04 7.32 7.23 3d3uA1 SER 41 H 0.05 0.35 -0.19 -0.55 8.46 8.12 3d3uA1 SER 41 HA 0.36 0.12 0.39 -0.75 4.49 4.61 3d3uA1 SER 41 HB2 0.35 0.01 -0.08 -0.04 3.95 4.20 3d3uA1 SER 41 HB3 0.05 -0.05 0.06 -0.04 3.93 3.96 3d3uA1 GLN 42 H 0.02 0.71 -0.11 -0.55 8.47 8.54 3d3uA1 GLN 42 HA 0.01 -0.03 0.37 -0.75 4.36 3.95 3d3uA1 GLN 42 HB2 -0.01 0.11 0.16 -0.04 2.15 2.37 3d3uA1 GLN 42 HB3 -0.01 0.04 0.13 -0.04 2.02 2.14 3d3uA1 GLN 42 HG2 -0.02 -0.02 0.02 -0.04 2.40 2.34 3d3uA1 GLN 42 HG3 -0.04 -0.02 0.07 -0.04 2.39 2.35 3d3uA1 GLN 42 HE21 -0.06 0.01 0.04 -0.04 6.97 6.92 3d3uA1 GLN 42 HE22 -0.10 -0.01 0.04 -0.04 7.69 7.59 3d3uA1 ALA 43 H -0.05 0.63 -0.11 -0.55 8.40 8.31 3d3uA1 ALA 43 HA -0.04 -0.06 0.23 -0.75 4.34 3.72 3d3uA1 ALA 43 HB3 -0.19 -0.03 -0.06 -0.04 1.41 1.09 3d3uA1 MET 44 H -0.06 0.47 -0.36 -0.55 8.47 7.97 3d3uA1 MET 44 HA -0.08 0.02 0.46 -0.75 4.52 4.16 3d3uA1 MET 44 HB2 0.18 0.14 0.12 -0.04 2.15 2.55 3d3uA1 MET 44 HB3 0.11 0.01 -0.08 -0.04 2.03 2.03 3d3uA1 MET 44 HG2 0.00 0.01 -0.08 -0.04 2.63 2.51 3d3uA1 MET 44 HG3 -0.24 0.03 -0.07 -0.04 2.56 2.24 3d3uA1 MET 44 HE3 0.16 0.01 -0.15 -0.04 2.10 2.07 3d3uA1 TYR 45 H 0.17 0.61 -0.03 -0.55 8.29 8.48 3d3uA1 TYR 45 HA -0.00 0.04 0.55 -0.75 4.56 4.39 3d3uA1 TYR 45 HB2 -0.00 0.00 0.18 -0.04 3.06 3.19 3d3uA1 TYR 45 HB3 -0.02 0.06 0.23 -0.04 2.98 3.21 3d3uA1 TYR 45 HD2 -0.01 -0.01 -0.11 -0.04 7.15 6.98 3d3uA1 TYR 45 HE2 -0.00 -0.06 -0.05 -0.04 6.85 6.70 3d3uA1 ARG 46 H 0.16 0.39 0.00 -0.55 8.46 8.46 3d3uA1 ARG 46 HA 0.02 0.00 0.42 -0.75 4.34 4.03 3d3uA1 ARG 46 HB2 -0.01 0.07 0.05 -0.04 1.90 1.98 3d3uA1 ARG 46 HB3 0.00 -0.04 0.01 -0.04 1.80 1.73 3d3uA1 ARG 46 HG2 0.12 -0.03 0.05 -0.04 1.67 1.77 3d3uA1 ARG 46 HG3 0.08 0.12 0.02 -0.04 1.67 1.85 3d3uA1 ARG 46 HD2 0.01 -0.00 -0.00 -0.04 3.22 3.19 3d3uA1 ARG 46 HD3 0.02 -0.03 -0.01 -0.04 3.22 3.16 3d3uA1 GLN 47 H -0.07 0.48 -0.41 -0.55 8.47 7.92 3d3uA1 GLN 47 HA -0.09 0.05 0.58 -0.75 4.36 4.15 3d3uA1 GLN 47 HB2 -0.10 0.12 0.05 -0.04 2.15 2.19 3d3uA1 GLN 47 HB3 -0.08 -0.05 0.13 -0.04 2.02 1.98 3d3uA1 GLN 47 HG2 -0.08 0.05 0.01 -0.04 2.40 2.34 3d3uA1 GLN 47 HG3 -0.09 -0.01 0.01 -0.04 2.39 2.25 3d3uA1 GLN 47 HE21 -0.04 -0.01 -0.08 -0.04 6.97 6.80 3d3uA1 GLN 47 HE22 -0.04 -0.06 -0.12 -0.04 7.69 7.42 3d3uA1 ARG 48 H -0.23 0.52 -0.49 -0.55 8.46 7.71 3d3uA1 ARG 48 HA -0.23 0.06 0.25 -0.75 4.34 3.66 3d3uA1 ARG 48 HB2 -0.57 0.02 0.07 -0.04 1.90 1.39 3d3uA1 ARG 48 HB3 -0.33 0.07 0.17 -0.04 1.80 1.68 3d3uA1 ARG 48 HG2 -0.34 -0.03 0.05 -0.04 1.67 1.31 3d3uA1 ARG 48 HG3 -0.42 -0.02 -0.14 -0.04 1.67 1.04 3d3uA1 ARG 48 HD2 -0.35 -0.01 -0.13 -0.04 3.22 2.68 3d3uA1 ARG 48 HD3 -0.79 0.10 0.03 -0.04 3.22 2.52 3d3uA1 GLU 49 H -0.21 0.10 -0.40 -0.55 8.60 7.54 3d3uA1 GLU 49 HA -0.21 0.09 0.16 -0.75 4.29 3.58 3d3uA1 GLU 49 HB2 -0.08 -0.00 -0.02 -0.04 2.09 1.95 3d3uA1 GLU 49 HB3 -0.08 -0.03 0.07 -0.04 1.99 1.92 3d3uA1 GLU 49 HG2 -0.21 -0.06 0.03 -0.04 2.34 2.06 3d3uA1 GLU 49 HG3 -0.11 0.03 0.03 -0.04 2.34 2.24 3d3uA1 LYS 50 H -0.12 0.32 -0.25 -0.55 8.42 7.81 3d3uA1 LYS 50 HA -0.02 0.17 1.03 -0.75 4.32 4.74 3d3uA1 LYS 50 HB2 -0.05 0.10 -0.04 -0.04 1.87 1.84 3d3uA1 LYS 50 HB3 -0.02 -0.04 0.06 -0.04 1.79 1.74 3d3uA1 LYS 50 HG2 -0.04 -0.03 -0.08 -0.04 1.46 1.27 3d3uA1 LYS 50 HG3 -0.06 -0.04 -0.01 -0.04 1.46 1.31 3d3uA1 LYS 50 HD2 -0.04 0.03 -0.01 -0.04 1.69 1.62 3d3uA1 LYS 50 HD3 -0.03 0.00 -0.01 -0.04 1.68 1.60 3d3uA1 LYS 50 HE2 -0.04 -0.03 -0.02 -0.04 2.99 2.86 3d3uA1 LYS 50 HE3 -0.03 -0.04 -0.02 -0.04 2.99 2.86 3d3uA1 LEU 51 H -0.08 0.15 -0.11 -0.55 8.37 7.78 3d3uA1 LEU 51 HA 0.02 0.10 0.75 -0.75 4.35 4.46 3d3uA1 LEU 51 HB2 0.04 0.04 0.04 -0.04 1.64 1.72 3d3uA1 LEU 51 HB3 0.03 -0.01 -0.01 -0.04 1.64 1.62 3d3uA1 LEU 51 HG 0.01 -0.06 -0.10 -0.04 1.64 1.45 3d3uA1 LEU 51 HD13 -0.02 -0.01 -0.15 -0.04 0.93 0.71 3d3uA1 LEU 51 HD23 -0.08 -0.02 -0.13 -0.04 0.89 0.62 3d3uA1 GLU 52 H 0.02 0.04 0.13 -0.55 8.60 8.25 3d3uA1 GLU 52 HA 0.03 0.31 0.98 -0.75 4.29 4.85 3d3uA1 GLU 52 HB2 0.00 -0.12 0.33 -0.04 2.09 2.27 3d3uA1 GLU 52 HB3 -0.01 -0.06 0.24 -0.04 1.99 2.12 3d3uA1 GLU 52 HG2 0.03 0.15 -0.16 -0.04 2.34 2.31 3d3uA1 GLU 52 HG3 0.01 -0.05 0.08 -0.04 2.34 2.33 3d3uA1 ASN 53 H -0.01 -0.37 0.26 -0.55 8.53 7.86 3d3uA1 ASN 53 HA -0.09 0.41 0.58 -0.75 4.76 4.91 3d3uA1 ASN 53 HB2 -0.03 -0.11 0.31 -0.04 2.88 3.01 3d3uA1 ASN 53 HB3 -0.05 0.04 0.09 -0.04 2.79 2.84 3d3uA1 ASN 53 HD21 -0.02 0.00 0.01 -0.04 7.03 6.98 3d3uA1 ASN 53 HD22 -0.02 -0.01 0.06 -0.04 7.74 7.72 3d3uA1 ILE 54 H -0.05 0.78 0.10 -0.55 8.25 8.52 3d3uA1 ILE 54 HA 0.01 0.39 0.48 -0.75 4.18 4.31 3d3uA1 ILE 54 HB 0.02 -0.04 0.09 -0.04 1.89 1.92 3d3uA1 ILE 54 HG12 0.01 0.14 -0.31 -0.04 1.49 1.29 3d3uA1 ILE 54 HG13 0.04 -0.03 -0.12 -0.04 1.21 1.06 3d3uA1 ILE 54 HG23 0.06 -0.01 -0.18 -0.04 0.93 0.76 3d3uA1 ILE 54 HD13 0.03 -0.05 -0.26 -0.04 0.88 0.55 3d3uA1 THR 55 H 0.04 0.51 0.39 -0.55 8.28 8.67 3d3uA1 THR 55 HA 0.05 0.25 0.98 -0.75 4.39 4.91 3d3uA1 THR 55 HB 0.18 -0.11 0.20 -0.04 4.32 4.55 3d3uA1 THR 55 HG23 0.22 -0.01 -0.17 -0.04 1.22 1.21 3d3uA1 VAL 56 H -0.03 0.67 0.27 -0.55 8.24 8.60 3d3uA1 VAL 56 HA -0.00 0.37 1.24 -0.75 4.13 4.99 3d3uA1 VAL 56 HB -0.35 0.02 -0.10 -0.04 2.12 1.64 3d3uA1 VAL 56 HG13 -0.36 -0.01 -0.20 -0.04 0.97 0.36 3d3uA1 VAL 56 HG23 -0.90 -0.04 -0.24 -0.04 0.95 -0.27 3d3uA1 PHE 57 H 0.04 0.68 0.43 -0.55 8.34 8.94 3d3uA1 PHE 57 HA -0.34 0.30 1.16 -0.75 4.62 4.99 3d3uA1 PHE 57 HB2 -0.96 0.03 0.01 -0.04 3.15 2.19 3d3uA1 PHE 57 HB3 -0.61 0.01 0.10 -0.04 3.06 2.51 3d3uA1 PHE 57 HD2 -0.19 0.11 -0.08 -0.04 7.28 7.08 3d3uA1 PHE 57 HE2 -0.33 -0.08 -0.04 -0.04 7.38 6.88 3d3uA1 PHE 57 HZ -0.30 -0.10 -0.08 -0.04 7.32 6.80 3d3uA1 HIS 58 H -1.24 0.43 0.23 -0.55 8.41 7.29 3d3uA1 HIS 58 HA -0.87 0.04 0.17 -0.75 4.63 3.22 3d3uA1 HIS 58 HB2 0.04 -0.09 0.10 -0.04 3.26 3.27 3d3uA1 HIS 58 HB3 -0.14 0.14 0.26 -0.04 3.20 3.42 3d3uA1 HIS 58 HD2 -0.47 0.02 -0.30 -0.04 6.97 6.18 3d3uA1 HIS 58 HE1 -0.03 -0.02 -0.10 -0.04 7.75 7.55 3d3uA1 MET 59 H 0.25 0.12 -0.12 -0.55 8.47 8.17 3d3uA1 MET 59 HA -0.05 0.21 0.76 -0.75 4.52 4.69 3d3uA1 MET 59 HB2 0.13 -0.05 0.12 -0.04 2.15 2.31 3d3uA1 MET 59 HB3 0.07 -0.04 0.16 -0.04 2.03 2.18 3d3uA1 MET 59 HG2 -0.09 0.08 0.00 -0.04 2.63 2.58 3d3uA1 MET 59 HG3 -0.36 0.04 -0.49 -0.04 2.56 1.71 3d3uA1 MET 59 HE3 -0.06 0.02 0.00 -0.04 2.10 2.02 3d3uA1 LEU 60 H 0.42 0.08 0.15 -0.55 8.37 8.47 3d3uA1 LEU 60 HA -0.09 0.14 0.59 -0.75 4.35 4.24 3d3uA1 LEU 60 HB2 -0.41 -0.10 0.19 -0.04 1.64 1.28 3d3uA1 LEU 60 HB3 -0.87 0.01 -0.10 -0.04 1.64 0.64 3d3uA1 LEU 60 HG -0.16 -0.01 0.02 -0.04 1.64 1.45 3d3uA1 LEU 60 HD13 -0.16 0.02 -0.02 -0.04 0.93 0.73 3d3uA1 LEU 60 HD23 0.03 0.02 -0.02 -0.04 0.89 0.88 3d3uA1 TYR 61 H -0.19 0.32 0.24 -0.55 8.29 8.10 3d3uA1 TYR 61 HA -0.23 0.13 0.89 -0.75 4.56 4.59 3d3uA1 TYR 61 HB2 -0.07 -0.06 -0.10 -0.04 3.06 2.78 3d3uA1 TYR 61 HB3 -0.28 0.08 -0.06 -0.04 2.98 2.69 3d3uA1 TYR 61 HD2 0.11 -0.04 -0.07 -0.04 7.15 7.10 3d3uA1 TYR 61 HE2 0.07 -0.00 -0.02 -0.04 6.85 6.86 3d3uA1 PHE 62 H -0.16 0.51 0.11 -0.55 8.34 8.25 3d3uA1 PHE 62 HA -0.14 0.17 0.88 -0.75 4.62 4.78 3d3uA1 PHE 62 HB2 -0.09 0.11 0.17 -0.04 3.15 3.30 3d3uA1 PHE 62 HB3 -0.08 0.01 0.01 -0.04 3.06 2.95 3d3uA1 PHE 62 HD2 -0.24 0.11 -0.26 -0.04 7.28 6.85 3d3uA1 PHE 62 HE2 -0.69 0.01 -0.12 -0.04 7.38 6.54 3d3uA1 PHE 62 HZ -1.10 -0.00 -0.10 -0.04 7.32 6.08 3d3uA1 GLY 63 H 0.25 0.24 -0.09 -0.55 8.43 8.29 3d3uA1 GLY 63 HA2 0.09 0.03 0.24 -0.51 4.01 3.86 3d3uA1 GLY 63 HA3 0.08 0.11 0.34 -0.51 4.01 4.04 3d3uA1 ASP 64 H 0.14 0.19 -0.32 -0.55 8.40 7.86 3d3uA1 ASP 64 HA -0.03 0.02 0.26 -0.75 4.63 4.12 3d3uA1 ASP 64 HB2 0.28 -0.13 -0.18 -0.04 2.71 2.65 3d3uA1 ASP 64 HB3 -0.22 0.11 0.04 -0.04 2.70 2.59 3d3uA1 ALA 65 H -0.06 0.34 0.25 -0.55 8.40 8.38 3d3uA1 ALA 65 HA -0.11 0.14 0.73 -0.75 4.34 4.35 3d3uA1 ALA 65 HB3 -0.07 -0.02 0.09 -0.04 1.41 1.38 3d3uA1 PRO 66 HA 0.02 -0.08 0.10 -0.51 4.44 3.97 3d3uA1 PRO 66 HB2 0.18 0.18 0.15 -0.04 2.28 2.76 3d3uA1 PRO 66 HB3 0.03 0.00 0.11 -0.04 2.02 2.12 3d3uA1 PRO 66 HG2 -0.07 -0.03 -0.38 -0.04 2.03 1.50 3d3uA1 PRO 66 HG3 -0.06 0.02 -0.12 -0.04 2.03 1.84 3d3uA1 PRO 66 HD2 -0.11 -0.05 0.16 -0.04 3.68 3.64 3d3uA1 PRO 66 HD3 -0.17 0.13 0.15 -0.04 3.65 3.72 3d3uA1 HIS 67 H -0.05 -0.14 0.25 -0.55 8.41 7.92 3d3uA1 HIS 67 HA 0.11 0.21 0.02 -0.75 4.63 4.23 3d3uA1 HIS 67 HB2 0.02 -0.05 -0.29 -0.04 3.26 2.90 3d3uA1 HIS 67 HB3 0.06 0.06 -0.09 -0.04 3.20 3.19 3d3uA1 HIS 67 HD2 0.20 0.19 0.17 -0.04 6.97 7.49 3d3uA1 HIS 67 HE1 0.30 -0.12 -0.19 -0.04 7.75 7.71 3d3uA1 LEU 68 H 0.02 0.10 0.18 -0.55 8.37 8.13 3d3uA1 LEU 68 HA 0.07 0.28 0.66 -0.75 4.35 4.60 3d3uA1 LEU 68 HB2 0.01 0.02 0.09 -0.04 1.64 1.72 3d3uA1 LEU 68 HB3 0.01 -0.04 0.05 -0.04 1.64 1.61 3d3uA1 LEU 68 HG 0.02 -0.05 0.07 -0.04 1.64 1.63 3d3uA1 LEU 68 HD13 -0.00 0.02 0.05 -0.04 0.93 0.95 3d3uA1 LEU 68 HD23 0.01 -0.00 0.01 -0.04 0.89 0.87 3d3uA1 ALA 69 H 0.09 -0.10 -0.16 -0.55 8.40 7.68 3d3uA1 ALA 69 HA 0.06 0.12 0.49 -0.75 4.34 4.26 3d3uA1 ALA 69 HB3 0.18 0.00 0.04 -0.04 1.41 1.59 3d3uA1 PRO 70 HA 0.05 0.13 0.44 -0.51 4.44 4.56 3d3uA1 PRO 70 HB2 0.05 0.01 -0.02 -0.04 2.28 2.28 3d3uA1 PRO 70 HB3 0.03 0.04 0.09 -0.04 2.02 2.15 3d3uA1 PRO 70 HG2 0.04 -0.00 0.10 -0.04 2.03 2.12 3d3uA1 PRO 70 HG3 0.03 0.06 0.11 -0.04 2.03 2.19 3d3uA1 PRO 70 HD2 0.06 -0.01 0.27 -0.04 3.68 3.96 3d3uA1 PRO 70 HD3 0.04 0.34 0.29 -0.04 3.65 4.29 3d3uA1 GLU 71 H 0.10 0.03 -0.36 -0.55 8.60 7.82 3d3uA1 GLU 71 HA 0.07 0.13 0.37 -0.75 4.29 4.11 3d3uA1 GLU 71 HB2 0.00 0.09 0.05 -0.04 2.09 2.19 3d3uA1 GLU 71 HB3 0.05 -0.02 0.04 -0.04 1.99 2.02 3d3uA1 GLU 71 HG2 0.11 0.01 -0.08 -0.04 2.34 2.34 3d3uA1 GLU 71 HG3 0.06 0.03 -0.03 -0.04 2.34 2.36 3d3uA1 MET 72 H 0.12 0.25 -0.47 -0.55 8.47 7.82 3d3uA1 MET 72 HA 0.18 0.09 0.56 -0.75 4.52 4.59 3d3uA1 MET 72 HB2 0.16 0.22 -0.05 -0.04 2.15 2.44 3d3uA1 MET 72 HB3 0.17 0.04 0.15 -0.04 2.03 2.35 3d3uA1 MET 72 HG2 0.16 -0.15 -0.11 -0.04 2.63 2.49 3d3uA1 MET 72 HG3 0.20 -0.07 -0.15 -0.04 2.56 2.50 3d3uA1 MET 72 HE3 0.08 0.06 -0.17 -0.04 2.10 2.03 3d3uA1 ARG 73 H 0.12 0.43 -0.40 -0.55 8.46 8.05 3d3uA1 ARG 73 HA 0.31 -0.04 0.37 -0.75 4.34 4.22 3d3uA1 ARG 73 HB2 0.05 -0.02 0.14 -0.04 1.90 2.02 3d3uA1 ARG 73 HB3 0.05 0.05 0.13 -0.04 1.80 2.00 3d3uA1 ARG 73 HG2 0.03 0.02 -0.31 -0.04 1.67 1.38 3d3uA1 ARG 73 HG3 0.10 -0.06 -0.03 -0.04 1.67 1.64 3d3uA1 ARG 73 HD2 0.01 -0.00 0.00 -0.04 3.22 3.20 3d3uA1 ARG 73 HD3 0.01 -0.03 -0.04 -0.04 3.22 3.11 3d3uA1 SER 74 H 0.39 0.08 0.13 -0.55 8.46 8.51 3d3uA1 SER 74 HA -0.15 -0.07 0.31 -0.75 4.49 3.82 3d3uA1 SER 74 HB2 -0.15 -0.10 0.14 -0.04 3.95 3.81 3d3uA1 SER 74 HB3 -0.12 -0.07 -0.14 -0.04 3.93 3.55 3d3uA1 HIS 75 H -0.06 0.74 -0.34 -0.55 8.41 8.21 3d3uA1 HIS 75 HA -0.06 0.42 1.15 -0.75 4.63 5.38 3d3uA1 HIS 75 HB2 -0.01 -0.13 0.16 -0.04 3.26 3.24 3d3uA1 HIS 75 HB3 -0.03 -0.07 0.08 -0.04 3.20 3.13 3d3uA1 HIS 75 HD2 -0.02 0.19 -0.01 -0.04 6.97 7.08 3d3uA1 HIS 75 HE1 -0.03 -0.13 -0.04 -0.04 7.75 7.51 3d3uA1 VAL 76 H 0.10 0.43 0.19 -0.55 8.24 8.41 3d3uA1 VAL 76 HA -0.08 0.32 0.62 -0.75 4.13 4.23 3d3uA1 VAL 76 HB 0.03 0.02 0.03 -0.04 2.12 2.15 3d3uA1 VAL 76 HG13 0.11 -0.03 -0.18 -0.04 0.97 0.84 3d3uA1 VAL 76 HG23 0.00 -0.02 -0.36 -0.04 0.95 0.53 3d3uA1 HIS 77 H -0.04 0.52 0.25 -0.55 8.41 8.60 3d3uA1 HIS 77 HA 0.00 0.21 0.94 -0.75 4.63 5.03 3d3uA1 HIS 77 HB2 0.01 -0.01 0.02 -0.04 3.26 3.25 3d3uA1 HIS 77 HB3 -0.00 0.08 0.02 -0.04 3.20 3.25 3d3uA1 HIS 77 HD2 0.02 0.32 -0.53 -0.04 6.97 6.73 3d3uA1 HIS 77 HE1 -0.02 0.00 -0.01 -0.04 7.75 7.68 3d3uA1 PRO 78 HA -0.11 0.27 0.83 -0.51 4.44 4.92 3d3uA1 PRO 78 HB2 -0.15 0.02 -0.03 -0.04 2.28 2.08 3d3uA1 PRO 78 HB3 -0.15 -0.03 0.04 -0.04 2.02 1.84 3d3uA1 PRO 78 HG2 -0.04 -0.01 0.08 -0.04 2.03 2.01 3d3uA1 PRO 78 HG3 -0.03 -0.02 0.05 -0.04 2.03 1.99 3d3uA1 PRO 78 HD2 -0.00 0.06 0.25 -0.04 3.68 3.94 3d3uA1 PRO 78 HD3 0.05 0.24 0.17 -0.04 3.65 4.07 3d3uA1 THR 79 H -0.09 0.68 0.41 -0.55 8.28 8.73 3d3uA1 THR 79 HA -0.01 0.17 0.89 -0.75 4.39 4.69 3d3uA1 THR 79 HB -0.04 0.03 -0.05 -0.04 4.32 4.22 3d3uA1 THR 79 HG23 0.07 0.01 -0.02 -0.04 1.22 1.24 3d3uA1 LEU 80 H -0.02 0.24 0.05 -0.55 8.37 8.10 3d3uA1 LEU 80 HA 0.14 0.15 0.16 -0.75 4.35 4.05 3d3uA1 LEU 80 HB2 0.05 -0.00 0.14 -0.04 1.64 1.79 3d3uA1 LEU 80 HB3 0.01 0.11 0.08 -0.04 1.64 1.79 3d3uA1 LEU 80 HG -0.02 0.00 -0.00 -0.04 1.64 1.58 3d3uA1 LEU 80 HD13 -0.03 0.01 -0.03 -0.04 0.93 0.84 3d3uA1 LEU 80 HD23 -0.03 0.00 0.01 -0.04 0.89 0.83 3d3uA1 CYS 101 HA -0.01 -0.04 0.14 -0.75 4.58 3.91 3d3uA1 CYS 101 HB2 0.00 -0.04 0.04 -0.04 2.97 2.93 3d3uA1 CYS 101 HB3 -0.05 0.04 0.03 -0.04 2.97 2.95 3d3uA1 HIS 102 H -0.17 0.25 0.03 -0.55 8.41 7.98 3d3uA1 HIS 102 HA 0.14 0.05 0.87 -0.75 4.63 4.93 3d3uA1 HIS 102 HB2 0.00 0.01 0.19 -0.04 3.26 3.43 3d3uA1 HIS 102 HB3 0.28 -0.04 0.10 -0.04 3.20 3.49 3d3uA1 HIS 102 HD2 0.04 0.01 0.02 -0.04 6.97 6.99 3d3uA1 HIS 102 HE1 0.03 0.05 -0.04 -0.04 7.75 7.75 3d3uA1 PHE 103 H 0.31 0.52 -0.17 -0.55 8.34 8.45 3d3uA1 PHE 103 HA 0.06 0.05 0.41 -0.75 4.62 4.38 3d3uA1 PHE 103 HB2 0.13 0.24 0.17 -0.04 3.15 3.65 3d3uA1 PHE 103 HB3 0.15 -0.05 0.06 -0.04 3.06 3.17 3d3uA1 PHE 103 HD2 0.12 0.01 0.09 -0.04 7.28 7.45 3d3uA1 PHE 103 HE2 0.16 0.01 0.01 -0.04 7.38 7.51 3d3uA1 PHE 103 HZ 0.12 -0.06 0.02 -0.04 7.32 7.36 3d3uA1 HIS 104 H 0.35 0.10 -0.33 -0.55 8.41 7.99 3d3uA1 HIS 104 HA -0.10 -0.04 0.12 -0.75 4.63 3.85 3d3uA1 HIS 104 HB2 -0.04 0.05 -0.02 -0.04 3.26 3.21 3d3uA1 HIS 104 HB3 -0.06 -0.05 -0.10 -0.04 3.20 2.94 3d3uA1 HIS 104 HD2 -0.02 0.00 -0.13 -0.04 6.97 6.78 3d3uA1 HIS 104 HE1 -0.09 0.01 -0.01 -0.04 7.75 7.62 3d3uA1 GLU 105 H -0.11 0.57 -0.44 -0.55 8.60 8.07 3d3uA1 GLU 105 HA -0.23 0.11 0.62 -0.75 4.29 4.04 3d3uA1 GLU 105 HB2 -0.14 0.07 -0.04 -0.04 2.09 1.94 3d3uA1 GLU 105 HB3 -0.17 0.00 0.05 -0.04 1.99 1.84 3d3uA1 GLU 105 HG2 -0.60 0.01 -0.12 -0.04 2.34 1.60 3d3uA1 GLU 105 HG3 -0.54 -0.06 -0.04 -0.04 2.34 1.66 3d3uA1 VAL 106 H -0.01 0.40 -0.09 -0.55 8.24 7.99 3d3uA1 VAL 106 HA -0.24 0.07 0.40 -0.75 4.13 3.61 3d3uA1 VAL 106 HB 0.04 -0.04 0.08 -0.04 2.12 2.16 3d3uA1 VAL 106 HG13 -0.18 -0.01 -0.05 -0.04 0.97 0.69 3d3uA1 VAL 106 HG23 0.36 0.16 0.10 -0.04 0.95 1.53 3d3uA1 PRO 107 HA -0.01 0.04 0.41 -0.51 4.44 4.37 3d3uA1 PRO 107 HB2 -0.01 0.11 0.06 -0.04 2.28 2.41 3d3uA1 PRO 107 HB3 0.07 0.04 0.09 -0.04 2.02 2.17 3d3uA1 PRO 107 HG2 0.00 -0.12 0.06 -0.04 2.03 1.92 3d3uA1 PRO 107 HG3 0.10 -0.02 0.14 -0.04 2.03 2.20 3d3uA1 PRO 107 HD2 -0.07 0.28 -0.29 -0.04 3.68 3.56 3d3uA1 PRO 107 HD3 -0.03 0.05 0.06 -0.04 3.65 3.69 3d3uA1 GLU 108 H -0.08 0.14 -0.37 -0.55 8.60 7.74 3d3uA1 GLU 108 HA 0.00 -0.02 0.35 -0.75 4.29 3.86 3d3uA1 GLU 108 HB2 -0.05 -0.03 0.09 -0.04 2.09 2.06 3d3uA1 GLU 108 HB3 0.03 0.05 -0.10 -0.04 1.99 1.93 3d3uA1 GLU 108 HG2 0.04 -0.02 -0.01 -0.04 2.34 2.31 3d3uA1 GLU 108 HG3 0.06 0.03 -0.02 -0.04 2.34 2.37 3d3uA1 LEU 109 H -0.31 0.75 -0.21 -0.55 8.37 8.06 3d3uA1 LEU 109 HA 0.23 -0.00 0.48 -0.75 4.35 4.30 3d3uA1 LEU 109 HB2 -0.69 0.25 0.18 -0.04 1.64 1.33 3d3uA1 LEU 109 HB3 -0.45 -0.03 -0.10 -0.04 1.64 1.02 3d3uA1 LEU 109 HG -0.20 0.00 -0.10 -0.04 1.64 1.30 3d3uA1 LEU 109 HD13 -0.27 0.01 -0.08 -0.04 0.93 0.55 3d3uA1 LEU 109 HD23 -0.53 -0.02 -0.05 -0.04 0.89 0.25 3d3uA1 PHE 110 H -0.75 0.29 -0.07 -0.55 8.34 7.27 3d3uA1 PHE 110 HA 0.05 0.18 0.81 -0.75 4.62 4.91 3d3uA1 PHE 110 HB2 0.06 0.05 0.03 -0.04 3.15 3.25 3d3uA1 PHE 110 HB3 0.07 0.09 0.06 -0.04 3.06 3.23 3d3uA1 PHE 110 HD2 0.15 0.08 -0.08 -0.04 7.28 7.38 3d3uA1 PHE 110 HE2 0.11 -0.03 -0.09 -0.04 7.38 7.34 3d3uA1 PHE 110 HZ 0.08 -0.07 -0.12 -0.04 7.32 7.17 3d3uA1 ARG 111 H 0.08 0.32 -0.06 -0.55 8.46 8.24 3d3uA1 ARG 111 HA 0.07 0.11 0.09 -0.75 4.34 3.86 3d3uA1 ARG 111 HB2 0.05 -0.04 -0.01 -0.04 1.90 1.86 3d3uA1 ARG 111 HB3 0.03 -0.01 0.16 -0.04 1.80 1.95 3d3uA1 ARG 111 HG2 0.06 0.08 -0.00 -0.04 1.67 1.77 3d3uA1 ARG 111 HG3 0.11 -0.01 -0.05 -0.04 1.67 1.68 3d3uA1 ARG 111 HD2 0.05 -0.04 -0.04 -0.04 3.22 3.14 3d3uA1 ARG 111 HD3 0.04 0.02 -0.01 -0.04 3.22 3.23 3d3uA1 GLN 112 H 0.00 -0.06 -1.29 -0.55 8.47 6.58 3d3uA1 GLN 112 HA -0.13 0.04 0.59 -0.75 4.36 4.12 3d3uA1 GLN 112 HB2 -0.04 -0.03 -0.42 -0.04 2.15 1.63 3d3uA1 GLN 112 HB3 -0.17 0.13 -0.06 -0.04 2.02 1.87 3d3uA1 GLN 112 HG2 -0.71 -0.07 -0.02 -0.04 2.40 1.56 3d3uA1 GLN 112 HG3 -0.32 -0.01 0.13 -0.04 2.39 2.14 3d3uA1 GLN 112 HE21 0.00 -0.08 0.02 -0.04 6.97 6.88 3d3uA1 GLN 112 HE22 -0.05 0.11 0.11 -0.04 7.69 7.81 3d3uA1 GLY 113 H -0.02 0.12 -0.05 -0.55 8.43 7.94 3d3uA1 GLY 113 HA2 -0.02 0.05 0.26 -0.51 4.01 3.79 3d3uA1 GLY 113 HA3 -0.12 0.07 0.33 -0.51 4.01 3.78 3d3uA1 PHE 114 H -0.39 0.07 -0.43 -0.55 8.34 7.03 3d3uA1 PHE 114 HA -0.01 0.02 0.58 -0.75 4.62 4.46 3d3uA1 PHE 114 HB2 -0.08 -0.07 0.13 -0.04 3.15 3.09 3d3uA1 PHE 114 HB3 -0.05 -0.05 0.02 -0.04 3.06 2.93 3d3uA1 PHE 114 HD2 -0.06 0.04 -0.05 -0.04 7.28 7.17 3d3uA1 PHE 114 HE2 -0.04 -0.03 -0.05 -0.04 7.38 7.22 3d3uA1 PHE 114 HZ -0.03 -0.04 -0.03 -0.04 7.32 7.18 3d3uA1 PHE 115 H 0.23 0.45 -0.29 -0.55 8.34 8.18 3d3uA1 PHE 115 HA 0.04 0.24 0.69 -0.75 4.62 4.82 3d3uA1 PHE 115 HB2 -0.09 -0.03 -0.13 -0.04 3.15 2.86 3d3uA1 PHE 115 HB3 0.14 -0.10 -0.04 -0.04 3.06 3.02 3d3uA1 PHE 115 HD2 0.12 -0.00 -0.08 -0.04 7.28 7.28 3d3uA1 PHE 115 HE2 0.07 0.01 -0.20 -0.04 7.38 7.21 3d3uA1 PHE 115 HZ 0.06 0.05 -0.18 -0.04 7.32 7.21 3d3uA1 PRO 116 HA -0.08 0.08 0.38 -0.51 4.44 4.32 3d3uA1 PRO 116 HB2 -0.14 0.00 0.21 -0.04 2.28 2.32 3d3uA1 PRO 116 HB3 -0.09 0.03 0.14 -0.04 2.02 2.06 3d3uA1 PRO 116 HG2 -0.20 -0.02 0.07 -0.04 2.03 1.83 3d3uA1 PRO 116 HG3 -0.08 0.02 0.08 -0.04 2.03 2.01 3d3uA1 PRO 116 HD2 -0.17 0.02 0.08 -0.04 3.68 3.57 3d3uA1 PRO 116 HD3 -0.03 0.40 -0.10 -0.04 3.65 3.88 3d3uA1 LEU 117 H -0.09 0.52 0.36 -0.55 8.37 8.61 3d3uA1 LEU 117 HA -0.32 -0.04 0.32 -0.75 4.35 3.55 3d3uA1 LEU 117 HB2 -0.01 -0.09 -0.07 -0.04 1.64 1.44 3d3uA1 LEU 117 HB3 -0.02 0.08 0.12 -0.04 1.64 1.78 3d3uA1 LEU 117 HG -0.07 0.06 -0.54 -0.04 1.64 1.05 3d3uA1 LEU 117 HD13 -0.13 -0.00 -0.25 -0.04 0.93 0.50 3d3uA1 LEU 117 HD23 -0.15 0.03 -0.22 -0.04 0.89 0.51 3d3uA1 ASP 118 H -0.10 0.38 0.37 -0.55 8.40 8.50 3d3uA1 ASP 118 HA -0.04 0.19 1.00 -0.75 4.63 5.03 3d3uA1 ASP 118 HB2 -0.04 0.09 0.34 -0.04 2.71 3.07 3d3uA1 ASP 118 HB3 -0.01 -0.02 0.09 -0.04 2.70 2.72 3d3uA1 VAL 119 H 0.00 0.29 0.35 -0.55 8.24 8.33 3d3uA1 VAL 119 HA 0.02 0.47 1.00 -0.75 4.13 4.87 3d3uA1 VAL 119 HB 0.06 0.07 0.04 -0.04 2.12 2.24 3d3uA1 VAL 119 HG13 0.07 -0.01 -0.04 -0.04 0.97 0.95 3d3uA1 VAL 119 HG23 0.03 -0.05 -0.29 -0.04 0.95 0.60 3d3uA1 ALA 120 H 0.01 0.57 0.33 -0.55 8.40 8.76 3d3uA1 ALA 120 HA 0.03 0.12 1.00 -0.75 4.34 4.73 3d3uA1 ALA 120 HB3 -0.01 0.02 -0.10 -0.04 1.41 1.27 3d3uA1 VAL 121 H 0.09 0.75 0.34 -0.55 8.24 8.87 3d3uA1 VAL 121 HA -0.18 0.26 1.21 -0.75 4.13 4.66 3d3uA1 VAL 121 HB -0.12 -0.01 0.19 -0.04 2.12 2.13 3d3uA1 VAL 121 HG13 -0.77 -0.02 -0.10 -0.04 0.97 0.04 3d3uA1 VAL 121 HG23 -0.69 0.00 -0.13 -0.04 0.95 0.09 3d3uA1 VAL 122 H -0.07 0.58 0.32 -0.55 8.24 8.53 3d3uA1 VAL 122 HA -0.02 0.05 1.05 -0.75 4.13 4.46 3d3uA1 VAL 122 HB 0.16 -0.02 0.01 -0.04 2.12 2.22 3d3uA1 VAL 122 HG13 0.10 0.01 -0.21 -0.04 0.97 0.82 3d3uA1 VAL 122 HG23 0.10 0.00 -0.24 -0.04 0.95 0.77 3d3uA1 GLN 123 H 0.02 0.23 0.17 -0.55 8.47 8.34 3d3uA1 GLN 123 HA -0.03 0.11 1.18 -0.75 4.36 4.87 3d3uA1 GLN 123 HB2 -0.05 -0.13 -0.14 -0.04 2.15 1.79 3d3uA1 GLN 123 HB3 -0.03 0.16 0.24 -0.04 2.02 2.35 3d3uA1 GLN 123 HG2 -0.03 0.02 -0.05 -0.04 2.40 2.30 3d3uA1 GLN 123 HG3 -0.02 0.05 -0.00 -0.04 2.39 2.37 3d3uA1 GLN 123 HE21 -0.03 0.02 -0.07 -0.04 6.97 6.85 3d3uA1 GLN 123 HE22 -0.04 -0.04 -0.31 -0.04 7.69 7.26 3d3uA1 VAL 124 H -0.05 0.12 0.00 -0.55 8.24 7.77 3d3uA1 VAL 124 HA -0.07 0.24 0.99 -0.75 4.13 4.54 3d3uA1 VAL 124 HB -0.20 -0.09 0.11 -0.04 2.12 1.90 3d3uA1 VAL 124 HG13 -0.37 -0.03 -0.28 -0.04 0.97 0.25 3d3uA1 VAL 124 HG23 -0.09 -0.02 -0.25 -0.04 0.95 0.55 3d3uA1 SER 125 H -0.10 0.35 0.23 -0.55 8.46 8.39 3d3uA1 SER 125 HA 0.01 0.23 0.70 -0.75 4.49 4.67 3d3uA1 SER 125 HB2 0.08 0.30 -0.02 -0.04 3.95 4.28 3d3uA1 SER 125 HB3 -0.03 0.03 -0.01 -0.04 3.93 3.87 3d3uA1 THR 126 H 0.07 0.26 0.11 -0.55 8.28 8.18 3d3uA1 THR 126 HA 0.08 0.04 0.40 -0.75 4.39 4.16 3d3uA1 THR 126 HB 0.05 0.10 -0.00 -0.04 4.32 4.42 3d3uA1 THR 126 HG23 0.06 -0.01 -0.09 -0.04 1.22 1.14 3d3uA1 PRO 127 HA 0.03 0.31 0.30 -0.51 4.44 4.56 3d3uA1 PRO 127 HB2 -0.47 -0.08 -0.20 -0.04 2.28 1.49 3d3uA1 PRO 127 HB3 -0.24 0.02 -0.34 -0.04 2.02 1.41 3d3uA1 PRO 127 HG2 0.12 0.01 -0.06 -0.04 2.03 2.06 3d3uA1 PRO 127 HG3 0.16 0.02 -0.04 -0.04 2.03 2.13 3d3uA1 PRO 127 HD2 0.11 0.04 0.16 -0.04 3.68 3.94 3d3uA1 PRO 127 HD3 0.12 0.19 0.15 -0.04 3.65 4.07 3d3uA1 ASN 128 H -0.13 -0.04 0.17 -0.55 8.53 7.99 3d3uA1 ASN 128 HA -0.09 0.24 0.43 -0.75 4.76 4.58 3d3uA1 ASN 128 HB2 -0.21 -0.00 0.15 -0.04 2.88 2.78 3d3uA1 ASN 128 HB3 -0.28 0.18 0.06 -0.04 2.79 2.71 3d3uA1 ASN 128 HD21 0.14 0.00 -0.03 -0.04 7.03 7.09 3d3uA1 ASN 128 HD22 0.07 0.11 -0.01 -0.04 7.74 7.87 3d3uA1 GLU 129 H -0.00 0.21 0.16 -0.55 8.60 8.42 3d3uA1 GLU 129 HA 0.24 0.11 0.16 -0.75 4.29 4.05 3d3uA1 GLU 129 HB2 0.04 0.03 0.15 -0.04 2.09 2.27 3d3uA1 GLU 129 HB3 0.07 0.02 0.07 -0.04 1.99 2.10 3d3uA1 GLU 129 HG2 0.14 0.01 0.10 -0.04 2.34 2.54 3d3uA1 GLU 129 HG3 0.08 0.01 0.08 -0.04 2.34 2.47 3d3uA1 GLU 130 H 0.02 -0.01 -0.37 -0.55 8.60 7.69 3d3uA1 GLU 130 HA 0.16 0.24 0.84 -0.75 4.29 4.77 3d3uA1 GLU 130 HB2 0.20 -0.04 -0.01 -0.04 2.09 2.21 3d3uA1 GLU 130 HB3 0.10 0.05 0.14 -0.04 1.99 2.25 3d3uA1 GLU 130 HG2 0.12 0.05 -0.01 -0.04 2.34 2.46 3d3uA1 GLU 130 HG3 0.12 0.07 -0.12 -0.04 2.34 2.37 3d3uA1 GLY 131 H -0.73 0.61 -0.14 -0.55 8.43 7.63 3d3uA1 GLY 131 HA2 -2.58 0.07 0.25 -0.51 4.01 1.24 3d3uA1 GLY 131 HA3 -2.14 0.07 0.44 -0.51 4.01 1.87 3d3uA1 TYR 132 H -0.25 -0.06 -0.14 -0.55 8.29 7.29 3d3uA1 TYR 132 HA -0.23 0.17 0.73 -0.75 4.56 4.48 3d3uA1 TYR 132 HB2 -0.05 -0.14 -0.02 -0.04 3.06 2.82 3d3uA1 TYR 132 HB3 0.01 0.09 -0.10 -0.04 2.98 2.93 3d3uA1 TYR 132 HD2 -0.01 -0.03 -0.21 -0.04 7.15 6.86 3d3uA1 TYR 132 HE2 0.01 0.00 -0.07 -0.04 6.85 6.75 3d3uA1 CYS 133 H -0.11 0.62 0.25 -0.55 8.50 8.71 3d3uA1 CYS 133 HA 0.09 0.22 0.86 -0.75 4.58 5.00 3d3uA1 CYS 133 HB2 -0.20 0.05 -0.05 -0.04 2.97 2.74 3d3uA1 CYS 133 HB3 -0.13 -0.00 0.02 -0.04 2.97 2.81 3d3uA1 SER 134 H -0.17 0.21 0.14 -0.55 8.46 8.10 3d3uA1 SER 134 HA -0.41 0.35 0.91 -0.75 4.49 4.58 3d3uA1 SER 134 HB2 -1.52 0.05 0.00 -0.04 3.95 2.44 3d3uA1 SER 134 HB3 -0.54 0.02 0.12 -0.04 3.93 3.48 3d3uA1 PHE 135 H -0.14 0.76 0.29 -0.55 8.34 8.70 3d3uA1 PHE 135 HA -0.09 0.06 0.40 -0.75 4.62 4.24 3d3uA1 PHE 135 HB2 -0.11 0.01 0.03 -0.04 3.15 3.03 3d3uA1 PHE 135 HB3 -0.08 0.25 0.10 -0.04 3.06 3.29 3d3uA1 PHE 135 HD2 -0.07 -0.03 -0.19 -0.04 7.28 6.95 3d3uA1 PHE 135 HE2 -0.04 0.07 -0.20 -0.04 7.38 7.17 3d3uA1 PHE 135 HZ -0.02 0.04 -0.11 -0.04 7.32 7.19 3d3uA1 GLY 136 H -0.16 0.02 -0.39 -0.55 8.43 7.36 3d3uA1 GLY 136 HA2 -0.09 0.11 0.26 -0.51 4.01 3.78 3d3uA1 GLY 136 HA3 -0.05 0.05 0.43 -0.51 4.01 3.93 3d3uA1 VAL 137 H -0.04 0.21 0.19 -0.55 8.24 8.06 3d3uA1 VAL 137 HA -0.01 0.12 0.38 -0.75 4.13 3.86 3d3uA1 VAL 137 HB 0.04 0.08 0.22 -0.04 2.12 2.42 3d3uA1 VAL 137 HG13 -0.07 0.01 -0.03 -0.04 0.97 0.84 3d3uA1 VAL 137 HG23 -0.06 -0.02 0.01 -0.04 0.95 0.85 3d3uA1 SER 138 H 0.02 0.39 -0.63 -0.55 8.46 7.69 3d3uA1 SER 138 HA 0.02 0.08 0.89 -0.75 4.49 4.72 3d3uA1 SER 138 HB2 -0.01 0.04 -0.02 -0.04 3.95 3.93 3d3uA1 SER 138 HB3 -0.03 -0.09 0.06 -0.04 3.93 3.83 3d3uA1 CYS 139 H -0.00 0.48 0.16 -0.55 8.50 8.59 3d3uA1 CYS 139 HA -0.19 0.23 0.86 -0.75 4.58 4.73 3d3uA1 CYS 139 HB2 -0.04 0.05 -0.14 -0.04 2.97 2.81 3d3uA1 CYS 139 HB3 -0.01 0.09 -0.07 -0.04 2.97 2.94 3d3uA1 ASP 140 H -0.00 0.44 0.30 -0.55 8.40 8.59 3d3uA1 ASP 140 HA -0.04 -0.08 0.52 -0.75 4.63 4.28 3d3uA1 ASP 140 HB2 0.02 0.03 0.18 -0.04 2.71 2.90 3d3uA1 ASP 140 HB3 0.11 0.15 0.16 -0.04 2.70 3.09 3d3uA1 TYR 141 H -0.25 0.13 0.22 -0.55 8.29 7.84 3d3uA1 TYR 141 HA 0.05 0.16 0.91 -0.75 4.56 4.93 3d3uA1 TYR 141 HB2 0.36 0.07 0.04 -0.04 3.06 3.50 3d3uA1 TYR 141 HB3 0.09 -0.01 0.03 -0.04 2.98 3.04 3d3uA1 TYR 141 HD2 0.19 -0.02 -0.19 -0.04 7.15 7.09 3d3uA1 TYR 141 HE2 -0.33 0.07 -0.08 -0.04 6.85 6.46 3d3uA1 THR 142 H -0.38 0.00 0.06 -0.55 8.28 7.41 3d3uA1 THR 142 HA -0.13 0.15 0.48 -0.75 4.39 4.14 3d3uA1 THR 142 HB -0.30 -0.05 0.12 -0.04 4.32 4.06 3d3uA1 THR 142 HG23 -0.27 0.02 -0.15 -0.04 1.22 0.78 3d3uA1 LYS 143 H -0.30 0.46 -0.14 -0.55 8.42 7.88 3d3uA1 LYS 143 HA -0.77 0.15 0.56 -0.75 4.32 3.51 3d3uA1 LYS 143 HB2 -0.99 0.03 0.04 -0.04 1.87 0.91 3d3uA1 LYS 143 HB3 -0.29 -0.05 0.06 -0.04 1.79 1.46 3d3uA1 LYS 143 HG2 -0.08 -0.02 -0.28 -0.04 1.46 1.04 3d3uA1 LYS 143 HG3 -0.07 0.01 -0.04 -0.04 1.46 1.32 3d3uA1 LYS 143 HD2 -0.05 -0.07 0.01 -0.04 1.69 1.53 3d3uA1 LYS 143 HD3 -0.05 0.04 0.04 -0.04 1.68 1.67 3d3uA1 LYS 143 HE2 0.22 0.04 -0.02 -0.04 2.99 3.19 3d3uA1 LYS 143 HE3 0.12 -0.10 -0.10 -0.04 2.99 2.87 3d3uA1 ALA 144 H -0.02 0.04 -0.23 -0.55 8.40 7.64 3d3uA1 ALA 144 HA 0.05 0.12 0.43 -0.75 4.34 4.19 3d3uA1 ALA 144 HB3 0.18 0.02 0.07 -0.04 1.41 1.64 3d3uA1 ALA 145 H 0.07 0.33 -0.35 -0.55 8.40 7.91 3d3uA1 ALA 145 HA -0.29 0.06 0.38 -0.75 4.34 3.74 3d3uA1 ALA 145 HB3 -0.22 0.01 0.01 -0.04 1.41 1.18 3d3uA1 ALA 146 H -0.06 0.36 -0.18 -0.55 8.40 7.98 3d3uA1 ALA 146 HA 0.02 -0.01 0.31 -0.75 4.34 3.91 3d3uA1 ALA 146 HB3 0.14 0.00 0.07 -0.04 1.41 1.58 3d3uA1 GLU 147 H 0.02 0.48 -0.32 -0.55 8.60 8.24 3d3uA1 GLU 147 HA 0.05 0.04 0.35 -0.75 4.29 3.97 3d3uA1 GLU 147 HB2 0.04 0.03 0.10 -0.04 2.09 2.22 3d3uA1 GLU 147 HB3 0.04 -0.03 -0.04 -0.04 1.99 1.92 3d3uA1 GLU 147 HG2 0.05 -0.04 0.03 -0.04 2.34 2.33 3d3uA1 GLU 147 HG3 0.07 -0.03 0.00 -0.04 2.34 2.34 3d3uA1 CYS 148 H 0.01 0.58 -0.38 -0.55 8.50 8.16 3d3uA1 CYS 148 HA 0.03 0.11 0.79 -0.75 4.58 4.74 3d3uA1 CYS 148 HB2 0.06 0.02 0.05 -0.04 2.97 3.06 3d3uA1 CYS 148 HB3 0.06 -0.01 0.06 -0.04 2.97 3.04 3d3uA1 ALA 149 H -0.01 0.32 -0.12 -0.55 8.40 8.05 3d3uA1 ALA 149 HA -0.02 0.27 0.60 -0.75 4.34 4.43 3d3uA1 ALA 149 HB3 -0.02 -0.01 -0.11 -0.04 1.41 1.23 3d3uA1 PRO 150 HA 0.00 0.06 0.63 -0.51 4.44 4.62 3d3uA1 PRO 150 HB2 0.00 -0.03 0.03 -0.04 2.28 2.24 3d3uA1 PRO 150 HB3 -0.00 -0.05 0.14 -0.04 2.02 2.07 3d3uA1 PRO 150 HG2 -0.00 0.09 0.18 -0.04 2.03 2.26 3d3uA1 PRO 150 HG3 -0.01 -0.05 0.13 -0.04 2.03 2.07 3d3uA1 PRO 150 HD2 -0.02 0.21 0.37 -0.04 3.68 4.20 3d3uA1 PRO 150 HD3 -0.01 0.16 0.15 -0.04 3.65 3.91 3d3uA1 VAL 151 H 0.01 0.36 -0.11 -0.55 8.24 7.95 3d3uA1 VAL 151 HA 0.02 0.13 0.80 -0.75 4.13 4.33 3d3uA1 VAL 151 HB 0.05 0.03 0.21 -0.04 2.12 2.38 3d3uA1 VAL 151 HG13 0.15 -0.03 -0.17 -0.04 0.97 0.88 3d3uA1 VAL 151 HG23 0.05 0.01 -0.11 -0.04 0.95 0.86 3d3uA1 VAL 152 H 0.02 0.17 0.16 -0.55 8.24 8.04 3d3uA1 VAL 152 HA 0.02 0.18 1.11 -0.75 4.13 4.68 3d3uA1 VAL 152 HB 0.01 0.06 0.30 -0.04 2.12 2.45 3d3uA1 VAL 152 HG13 0.03 -0.04 -0.13 -0.04 0.97 0.80 3d3uA1 VAL 152 HG23 0.02 0.00 -0.10 -0.04 0.95 0.83 3d3uA1 VAL 153 H -0.03 0.57 0.27 -0.55 8.24 8.51 3d3uA1 VAL 153 HA 0.07 0.23 1.00 -0.75 4.13 4.67 3d3uA1 VAL 153 HB -0.27 -0.06 0.16 -0.04 2.12 1.91 3d3uA1 VAL 153 HG13 0.10 -0.02 -0.20 -0.04 0.97 0.81 3d3uA1 VAL 153 HG23 0.12 0.02 -0.19 -0.04 0.95 0.86 3d3uA1 ALA 154 H -0.00 0.57 0.32 -0.55 8.40 8.75 3d3uA1 ALA 154 HA -0.04 0.32 1.06 -0.75 4.34 4.93 3d3uA1 ALA 154 HB3 -0.04 -0.01 -0.07 -0.04 1.41 1.24 3d3uA1 GLU 155 H -0.04 0.62 0.43 -0.55 8.60 9.07 3d3uA1 GLU 155 HA 0.01 0.07 0.75 -0.75 4.29 4.37 3d3uA1 GLU 155 HB2 -0.02 -0.01 0.21 -0.04 2.09 2.23 3d3uA1 GLU 155 HB3 0.00 0.01 -0.03 -0.04 1.99 1.93 3d3uA1 GLU 155 HG2 0.04 0.00 -0.05 -0.04 2.34 2.30 3d3uA1 GLU 155 HG3 -0.02 0.11 -0.04 -0.04 2.34 2.35 3d3uA1 VAL 156 H 0.00 0.24 -0.02 -0.55 8.24 7.92 3d3uA1 VAL 156 HA 0.00 0.25 0.64 -0.75 4.13 4.26 3d3uA1 VAL 156 HB 0.05 -0.10 0.02 -0.04 2.12 2.05 3d3uA1 VAL 156 HG13 0.14 0.02 -0.30 -0.04 0.97 0.79 3d3uA1 VAL 156 HG23 -0.01 0.03 -0.20 -0.04 0.95 0.73 3d3uA1 ASN 157 H 0.01 0.82 0.31 -0.55 8.53 9.12 3d3uA1 ASN 157 HA 0.02 0.32 0.99 -0.75 4.76 5.34 3d3uA1 ASN 157 HB2 -0.00 0.06 -0.12 -0.04 2.88 2.78 3d3uA1 ASN 157 HB3 -0.01 0.03 0.15 -0.04 2.79 2.92 3d3uA1 ASN 157 HD21 -0.01 0.42 0.01 -0.04 7.03 7.41 3d3uA1 ASN 157 HD22 -0.02 0.03 -0.07 -0.04 7.74 7.65 3d3uA1 LYS 158 H 0.03 0.68 0.44 -0.55 8.42 9.01 3d3uA1 LYS 158 HA 0.04 0.08 0.56 -0.75 4.32 4.25 3d3uA1 LYS 158 HB2 0.03 -0.02 0.22 -0.04 1.87 2.06 3d3uA1 LYS 158 HB3 0.03 -0.01 0.09 -0.04 1.79 1.86 3d3uA1 LYS 158 HG2 0.04 0.00 0.07 -0.04 1.46 1.53 3d3uA1 LYS 158 HG3 0.05 0.09 0.04 -0.04 1.46 1.60 3d3uA1 LYS 158 HD2 0.03 -0.02 -0.01 -0.04 1.69 1.65 3d3uA1 LYS 158 HD3 0.02 -0.01 0.02 -0.04 1.68 1.67 3d3uA1 LYS 158 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.94 3d3uA1 LYS 158 HE3 0.02 0.00 -0.01 -0.04 2.99 2.96 3d3uA1 GLN 159 H 0.02 -0.03 -0.19 -0.55 8.47 7.72 3d3uA1 GLN 159 HA 0.03 0.18 0.62 -0.75 4.36 4.43 3d3uA1 GLN 159 HB2 0.02 -0.20 -0.04 -0.04 2.15 1.88 3d3uA1 GLN 159 HB3 0.00 0.08 -0.11 -0.04 2.02 1.95 3d3uA1 GLN 159 HG2 0.04 -0.15 -0.05 -0.04 2.40 2.20 3d3uA1 GLN 159 HG3 0.04 0.08 0.02 -0.04 2.39 2.49 3d3uA1 GLN 159 HE21 0.02 0.02 -0.13 -0.04 6.97 6.84 3d3uA1 GLN 159 HE22 0.03 -0.01 -0.26 -0.04 7.69 7.41 3d3uA1 MET 160 H 0.01 0.10 -0.25 -0.55 8.47 7.78 3d3uA1 MET 160 HA -0.05 -0.00 0.41 -0.75 4.52 4.12 3d3uA1 MET 160 HB2 -0.03 -0.03 -0.00 -0.04 2.15 2.05 3d3uA1 MET 160 HB3 -0.00 0.02 0.00 -0.04 2.03 2.01 3d3uA1 MET 160 HG2 -0.04 0.04 -0.24 -0.04 2.63 2.34 3d3uA1 MET 160 HG3 -0.03 0.19 -0.25 -0.04 2.56 2.43 3d3uA1 MET 160 HE3 -0.06 0.06 0.06 -0.04 2.10 2.11 3d3uA1 PRO 161 HA 0.08 0.11 0.51 -0.51 4.44 4.63 3d3uA1 PRO 161 HB2 0.06 0.02 -0.33 -0.04 2.28 2.00 3d3uA1 PRO 161 HB3 0.09 0.14 0.03 -0.04 2.02 2.25 3d3uA1 PRO 161 HG2 0.01 -0.10 -0.04 -0.04 2.03 1.86 3d3uA1 PRO 161 HG3 0.08 0.02 0.02 -0.04 2.03 2.11 3d3uA1 PRO 161 HD2 -0.09 -0.01 0.25 -0.04 3.68 3.79 3d3uA1 PRO 161 HD3 -0.02 0.24 0.24 -0.04 3.65 4.08 3d3uA1 PHE 162 H 0.18 0.17 0.20 -0.55 8.34 8.34 3d3uA1 PHE 162 HA -0.03 0.10 0.77 -0.75 4.62 4.71 3d3uA1 PHE 162 HB2 -0.02 0.08 0.06 -0.04 3.15 3.23 3d3uA1 PHE 162 HB3 -0.02 -0.05 0.18 -0.04 3.06 3.14 3d3uA1 PHE 162 HD2 -0.04 0.04 -0.18 -0.04 7.28 7.06 3d3uA1 PHE 162 HE2 -0.05 0.04 -0.12 -0.04 7.38 7.21 3d3uA1 PHE 162 HZ -0.05 -0.05 -0.15 -0.04 7.32 7.02 3d3uA1 ILE 163 H -0.36 0.21 0.20 -0.55 8.25 7.75 3d3uA1 ILE 163 HA -0.00 0.18 0.78 -0.75 4.18 4.38 3d3uA1 ILE 163 HB -0.10 0.06 -0.06 -0.04 1.89 1.75 3d3uA1 ILE 163 HG12 0.03 0.30 -0.48 -0.04 1.49 1.29 3d3uA1 ILE 163 HG13 -0.01 -0.14 -0.71 -0.04 1.21 0.30 3d3uA1 ILE 163 HG23 -0.02 0.05 -0.26 -0.04 0.93 0.65 3d3uA1 ILE 163 HD13 0.03 0.03 -0.40 -0.04 0.88 0.50 3d3uA1 GLY 164 H -0.06 0.32 0.12 -0.55 8.43 8.26 3d3uA1 GLY 164 HA2 -0.17 0.12 0.21 -0.51 4.01 3.66 3d3uA1 GLY 164 HA3 -0.05 0.03 0.31 -0.51 4.01 3.79 3d3uA1 GLY 165 H -0.11 0.13 0.16 -0.55 8.43 8.06 3d3uA1 GLY 165 HA2 -0.26 0.06 0.33 -0.51 4.01 3.63 3d3uA1 GLY 165 HA3 -0.62 0.22 0.79 -0.51 4.01 3.89 3d3uA1 GLU 166 H -0.94 0.34 0.16 -0.55 8.60 7.60 3d3uA1 GLU 166 HA -0.13 0.08 0.49 -0.75 4.29 3.98 3d3uA1 GLU 166 HB2 -0.10 0.01 0.25 -0.04 2.09 2.22 3d3uA1 GLU 166 HB3 -0.07 -0.03 0.36 -0.04 1.99 2.21 3d3uA1 GLU 166 HG2 -0.04 0.02 0.05 -0.04 2.34 2.33 3d3uA1 GLU 166 HG3 0.01 0.00 0.03 -0.04 2.34 2.34 3d3uA1 ASN 167 H -0.16 0.49 -0.38 -0.55 8.53 7.93 3d3uA1 ASN 167 HA 0.06 0.13 0.63 -0.75 4.76 4.82 3d3uA1 ASN 167 HB2 -0.19 0.11 -0.29 -0.04 2.88 2.46 3d3uA1 ASN 167 HB3 -0.19 0.20 0.05 -0.04 2.79 2.81 3d3uA1 ASN 167 HD21 -0.04 0.21 -0.19 -0.04 7.03 6.98 3d3uA1 ASN 167 HD22 -0.13 0.13 -0.16 -0.04 7.74 7.54 3d3uA1 LEU 168 H -0.01 0.16 -0.07 -0.55 8.37 7.91 3d3uA1 LEU 168 HA -0.20 0.28 1.16 -0.75 4.35 4.83 3d3uA1 LEU 168 HB2 -0.14 -0.04 0.00 -0.04 1.64 1.41 3d3uA1 LEU 168 HB3 -0.05 -0.02 -0.10 -0.04 1.64 1.42 3d3uA1 LEU 168 HG -0.08 0.01 -0.22 -0.04 1.64 1.30 3d3uA1 LEU 168 HD13 -0.27 0.02 -0.32 -0.04 0.93 0.32 3d3uA1 LEU 168 HD23 -0.26 -0.01 -0.08 -0.04 0.89 0.50 3d3uA1 ILE 169 H -0.13 1.01 0.30 -0.55 8.25 8.88 3d3uA1 ILE 169 HA 0.10 0.05 0.54 -0.75 4.18 4.11 3d3uA1 ILE 169 HB -0.22 0.04 -0.32 -0.04 1.89 1.34 3d3uA1 ILE 169 HG12 0.12 0.01 0.04 -0.04 1.49 1.63 3d3uA1 ILE 169 HG13 0.17 -0.01 -0.11 -0.04 1.21 1.22 3d3uA1 ILE 169 HG23 -0.49 -0.01 -0.24 -0.04 0.93 0.15 3d3uA1 ILE 169 HD13 -0.00 0.02 -0.20 -0.04 0.88 0.66 3d3uA1 HIS 170 H 0.16 0.17 0.09 -0.55 8.41 8.29 3d3uA1 HIS 170 HA -0.27 0.12 0.65 -0.75 4.63 4.38 3d3uA1 HIS 170 HB2 -0.34 0.03 0.08 -0.04 3.26 2.99 3d3uA1 HIS 170 HB3 -0.15 0.01 0.07 -0.04 3.20 3.08 3d3uA1 HIS 170 HD2 -1.82 -0.05 -0.14 -0.04 6.97 4.91 3d3uA1 HIS 170 HE1 -0.15 0.02 0.05 -0.04 7.75 7.62 3d3uA1 ILE 171 H -1.27 0.62 0.38 -0.55 8.25 7.43 3d3uA1 ILE 171 HA -0.19 0.08 0.37 -0.75 4.18 3.68 3d3uA1 ILE 171 HB -0.59 0.12 0.18 -0.04 1.89 1.57 3d3uA1 ILE 171 HG12 0.31 -0.07 -0.04 -0.04 1.49 1.64 3d3uA1 ILE 171 HG13 0.00 0.09 -0.01 -0.04 1.21 1.25 3d3uA1 ILE 171 HG23 -0.01 -0.02 -0.08 -0.04 0.93 0.79 3d3uA1 ILE 171 HD13 -0.03 -0.00 -0.05 -0.04 0.88 0.75 3d3uA1 SER 172 H 0.32 0.02 -0.19 -0.55 8.46 8.06 3d3uA1 SER 172 HA 0.05 0.20 0.40 -0.75 4.49 4.40 3d3uA1 SER 172 HB2 0.07 0.07 0.11 -0.04 3.95 4.16 3d3uA1 SER 172 HB3 0.17 -0.04 0.06 -0.04 3.93 4.07 3d3uA1 LYS 173 H 0.03 0.40 -0.49 -0.55 8.42 7.81 3d3uA1 LYS 173 HA 0.02 0.15 0.47 -0.75 4.32 4.20 3d3uA1 LYS 173 HB2 0.03 0.01 -0.03 -0.04 1.87 1.85 3d3uA1 LYS 173 HB3 0.03 0.07 0.07 -0.04 1.79 1.93 3d3uA1 LYS 173 HG2 0.07 -0.14 -0.05 -0.04 1.46 1.30 3d3uA1 LYS 173 HG3 0.06 -0.02 -0.02 -0.04 1.46 1.44 3d3uA1 LYS 173 HD2 0.02 0.07 -0.06 -0.04 1.69 1.68 3d3uA1 LYS 173 HD3 0.02 0.11 -0.32 -0.04 1.68 1.45 3d3uA1 LYS 173 HE2 -0.00 0.04 -0.07 -0.04 2.99 2.91 3d3uA1 LYS 173 HE3 -0.01 -0.07 -0.12 -0.04 2.99 2.74 3d3uA1 LEU 174 H -0.03 0.31 -0.40 -0.55 8.37 7.70 3d3uA1 LEU 174 HA -0.02 0.10 0.80 -0.75 4.35 4.47 3d3uA1 LEU 174 HB2 -0.06 0.21 0.11 -0.04 1.64 1.86 3d3uA1 LEU 174 HB3 -0.06 -0.01 -0.12 -0.04 1.64 1.41 3d3uA1 LEU 174 HG -0.05 -0.04 -0.08 -0.04 1.64 1.43 3d3uA1 LEU 174 HD13 -0.05 0.05 -0.30 -0.04 0.93 0.58 3d3uA1 LEU 174 HD23 -0.09 -0.04 -0.12 -0.04 0.89 0.60 3d3uA1 THR 175 H -0.05 0.36 0.34 -0.55 8.28 8.38 3d3uA1 THR 175 HA -0.17 0.14 0.63 -0.75 4.39 4.23 3d3uA1 THR 175 HB -0.17 -0.04 0.03 -0.04 4.32 4.10 3d3uA1 THR 175 HG23 -0.41 0.01 -0.02 -0.04 1.22 0.76 3d3uA1 HIS 176 H 0.01 0.29 0.22 -0.55 8.41 8.37 3d3uA1 HIS 176 HA -0.02 0.44 0.79 -0.75 4.63 5.08 3d3uA1 HIS 176 HB2 0.04 -0.13 0.01 -0.04 3.26 3.15 3d3uA1 HIS 176 HB3 0.02 -0.04 -0.00 -0.04 3.20 3.14 3d3uA1 HIS 176 HD2 0.02 0.01 -0.06 -0.04 6.97 6.90 3d3uA1 HIS 176 HE1 0.03 0.05 -0.14 -0.04 7.75 7.65 3d3uA1 ILE 177 H 0.00 0.69 0.29 -0.55 8.25 8.68 3d3uA1 ILE 177 HA -0.03 0.29 1.02 -0.75 4.18 4.71 3d3uA1 ILE 177 HB -0.21 0.04 -0.04 -0.04 1.89 1.65 3d3uA1 ILE 177 HG12 -0.13 -0.03 -0.10 -0.04 1.49 1.19 3d3uA1 ILE 177 HG13 -0.10 0.03 -0.48 -0.04 1.21 0.62 3d3uA1 ILE 177 HG23 -0.28 -0.05 -0.19 -0.04 0.93 0.37 3d3uA1 ILE 177 HD13 -0.34 0.01 -0.13 -0.04 0.88 0.39 3d3uA1 ILE 178 H -0.00 0.50 0.18 -0.55 8.25 8.38 3d3uA1 ILE 178 HA 0.01 0.35 0.81 -0.75 4.18 4.60 3d3uA1 ILE 178 HB 0.04 -0.06 0.12 -0.04 1.89 1.95 3d3uA1 ILE 178 HG12 0.06 -0.03 -0.60 -0.04 1.49 0.88 3d3uA1 ILE 178 HG13 0.07 -0.01 -0.71 -0.04 1.21 0.51 3d3uA1 ILE 178 HG23 0.03 -0.03 -0.14 -0.04 0.93 0.76 3d3uA1 ILE 178 HD13 0.18 -0.00 -0.24 -0.04 0.88 0.77 3d3uA1 GLU 179 H -0.00 0.24 0.06 -0.55 8.60 8.34 3d3uA1 GLU 179 HA 0.04 0.03 0.54 -0.75 4.29 4.14 3d3uA1 GLU 179 HB2 0.08 -0.00 -0.04 -0.04 2.09 2.08 3d3uA1 GLU 179 HB3 0.14 0.02 0.10 -0.04 1.99 2.20 3d3uA1 GLU 179 HG2 0.02 0.01 0.13 -0.04 2.34 2.46 3d3uA1 GLU 179 HG3 0.06 -0.02 0.07 -0.04 2.34 2.41 3d3uA1 VAL 180 H 0.03 0.72 0.41 -0.55 8.24 8.86 3d3uA1 VAL 180 HA 0.03 0.16 0.36 -0.75 4.13 3.93 3d3uA1 VAL 180 HB 0.02 -0.12 0.10 -0.04 2.12 2.08 3d3uA1 VAL 180 HG13 0.02 0.02 -0.07 -0.04 0.97 0.89 3d3uA1 VAL 180 HG23 0.01 0.02 -0.14 -0.04 0.95 0.79 3d3uA1 ASP 181 H 0.02 0.27 0.14 -0.55 8.40 8.27 3d3uA1 ASP 181 HA 0.02 -0.06 0.67 -0.75 4.63 4.50 3d3uA1 ASP 181 HB2 0.03 0.09 -0.11 -0.04 2.71 2.67 3d3uA1 ASP 181 HB3 0.02 0.03 0.10 -0.04 2.70 2.81 3d3uA1 GLU 182 H 0.02 0.13 0.04 -0.55 8.60 8.24 3d3uA1 GLU 182 HA 0.02 0.12 0.59 -0.75 4.29 4.26 3d3uA1 GLU 182 HB2 0.01 -0.13 -0.39 -0.04 2.09 1.53 3d3uA1 GLU 182 HB3 0.01 0.06 -0.10 -0.04 1.99 1.92 3d3uA1 GLU 182 HG2 0.01 0.05 0.29 -0.04 2.34 2.66 3d3uA1 GLU 182 HG3 0.01 -0.01 0.02 -0.04 2.34 2.31 3d3uA1 PRO 183 HA 0.03 0.04 0.30 -0.51 4.44 4.31 3d3uA1 PRO 183 HB2 0.06 0.06 -0.09 -0.04 2.28 2.27 3d3uA1 PRO 183 HB3 0.05 0.02 0.07 -0.04 2.02 2.12 3d3uA1 PRO 183 HG2 0.03 0.03 0.04 -0.04 2.03 2.09 3d3uA1 PRO 183 HG3 0.03 0.05 0.05 -0.04 2.03 2.12 3d3uA1 PRO 183 HD2 0.02 0.11 0.18 -0.04 3.68 3.94 3d3uA1 PRO 183 HD3 0.02 0.13 0.17 -0.04 3.65 3.94 3d3uA1 ILE 184 H 0.01 0.11 0.12 -0.55 8.25 7.94 3d3uA1 ILE 184 HA -0.06 0.07 0.40 -0.75 4.18 3.83 3d3uA1 ILE 184 HB -0.35 -0.08 0.19 -0.04 1.89 1.62 3d3uA1 ILE 184 HG12 -0.07 -0.07 -0.05 -0.04 1.49 1.25 3d3uA1 ILE 184 HG13 -0.16 0.09 -0.06 -0.04 1.21 1.04 3d3uA1 ILE 184 HG23 -0.68 0.08 0.03 -0.04 0.93 0.32 3d3uA1 ILE 184 HD13 -0.11 0.00 0.02 -0.04 0.88 0.75 3d3uA1 ALA 185 H 0.02 0.13 0.27 -0.55 8.40 8.27 3d3uA1 ALA 185 HA 0.05 -0.04 0.40 -0.75 4.34 4.00 3d3uA1 ALA 185 HB3 0.07 -0.01 0.07 -0.04 1.41 1.51 3d3uA1 GLU 186 H 0.04 0.09 0.22 -0.55 8.60 8.41 3d3uA1 GLU 186 HA 0.25 0.27 1.07 -0.75 4.29 5.12 3d3uA1 GLU 186 HB2 -0.00 -0.09 0.06 -0.04 2.09 2.01 3d3uA1 GLU 186 HB3 0.15 0.03 0.04 -0.04 1.99 2.16 3d3uA1 GLU 186 HG2 0.05 0.01 0.10 -0.04 2.34 2.46 3d3uA1 GLU 186 HG3 0.01 -0.02 0.02 -0.04 2.34 2.30 3d3uA1 VAL 187 H 0.04 0.22 0.18 -0.55 8.24 8.13 3d3uA1 VAL 187 HA -0.11 0.18 0.73 -0.75 4.13 4.18 3d3uA1 VAL 187 HB -0.32 0.07 0.07 -0.04 2.12 1.90 3d3uA1 VAL 187 HG13 -0.52 -0.01 -0.23 -0.04 0.97 0.18 3d3uA1 VAL 187 HG23 0.03 0.00 -0.19 -0.04 0.95 0.75 3d3uA1 LEU 188 H -0.04 0.19 0.04 -0.55 8.37 8.01 3d3uA1 LEU 188 HA -0.03 0.05 0.62 -0.75 4.35 4.24 3d3uA1 LEU 188 HB2 -0.03 0.12 -0.01 -0.04 1.64 1.68 3d3uA1 LEU 188 HB3 -0.04 -0.07 0.06 -0.04 1.64 1.55 3d3uA1 LEU 188 HG -0.03 -0.01 0.09 -0.04 1.64 1.65 3d3uA1 LEU 188 HD13 -0.02 0.02 -0.00 -0.04 0.93 0.88 3d3uA1 LEU 188 HD23 -0.03 -0.01 -0.03 -0.04 0.89 0.78 3d3uA1 PRO 189 HA 0.01 0.16 0.26 -0.51 4.44 4.36 3d3uA1 PRO 189 HB2 -0.01 0.06 0.06 -0.04 2.28 2.35 3d3uA1 PRO 189 HB3 -0.00 -0.01 0.06 -0.04 2.02 2.02 3d3uA1 PRO 189 HG2 -0.03 0.09 0.10 -0.04 2.03 2.15 3d3uA1 PRO 189 HG3 -0.03 -0.14 0.19 -0.04 2.03 2.01 3d3uA1 PRO 189 HD2 -0.03 0.13 0.20 -0.04 3.68 3.94 3d3uA1 PRO 189 HD3 -0.03 0.15 0.38 -0.04 3.65 4.11 3d3uA1 GLY 192 HA2 -0.01 0.02 0.16 -0.51 4.01 3.66 3d3uA1 GLY 192 HA3 -0.01 -0.01 0.19 -0.51 4.01 3.67 3d3uA1 SER 193 H -0.01 0.24 0.09 -0.55 8.46 8.23 3d3uA1 SER 193 HA -0.01 0.08 0.37 -0.75 4.49 4.18 3d3uA1 SER 193 HB2 -0.00 0.03 0.17 -0.04 3.95 4.11 3d3uA1 SER 193 HB3 -0.00 0.34 -0.13 -0.04 3.93 4.10 3d3uA1 ASP 194 H -0.01 0.18 0.10 -0.55 8.40 8.12 3d3uA1 ASP 194 HA -0.02 0.15 0.46 -0.75 4.63 4.47 3d3uA1 ASP 194 HB2 -0.01 0.11 0.12 -0.04 2.71 2.88 3d3uA1 ASP 194 HB3 -0.01 0.09 0.17 -0.04 2.70 2.91 3d3uA1 LEU 195 H -0.02 0.14 0.02 -0.55 8.37 7.97 3d3uA1 LEU 195 HA -0.06 0.11 0.31 -0.75 4.35 3.96 3d3uA1 LEU 195 HB2 -0.00 -0.07 0.12 -0.04 1.64 1.65 3d3uA1 LEU 195 HB3 -0.02 0.01 -0.06 -0.04 1.64 1.53 3d3uA1 LEU 195 HG -0.04 0.05 0.07 -0.04 1.64 1.69 3d3uA1 LEU 195 HD13 0.01 0.01 0.05 -0.04 0.93 0.96 3d3uA1 LEU 195 HD23 0.04 -0.01 0.03 -0.04 0.89 0.91 3d3uA1 GLU 196 H -0.01 0.02 -0.45 -0.55 8.60 7.61 3d3uA1 GLU 196 HA -0.01 -0.00 0.05 -0.75 4.29 3.57 3d3uA1 GLU 196 HB2 -0.01 0.02 -0.22 -0.04 2.09 1.84 3d3uA1 GLU 196 HB3 -0.01 0.07 -0.27 -0.04 1.99 1.74 3d3uA1 GLU 196 HG2 0.01 0.01 -0.08 -0.04 2.34 2.24 3d3uA1 GLU 196 HG3 0.01 -0.07 -0.05 -0.04 2.34 2.18 3d3uA1 LEU 197 H -0.02 0.60 -0.14 -0.55 8.37 8.26 3d3uA1 LEU 197 HA -0.03 -0.02 0.50 -0.75 4.35 4.05 3d3uA1 LEU 197 HB2 -0.02 0.43 0.31 -0.04 1.64 2.31 3d3uA1 LEU 197 HB3 -0.03 -0.01 0.01 -0.04 1.64 1.57 3d3uA1 LEU 197 HG -0.02 0.03 0.04 -0.04 1.64 1.65 3d3uA1 LEU 197 HD13 -0.02 -0.04 0.09 -0.04 0.93 0.92 3d3uA1 LEU 197 HD23 -0.02 -0.03 -0.01 -0.04 0.89 0.79 3d3uA1 ARG 198 H -0.05 0.39 -0.01 -0.55 8.46 8.23 3d3uA1 ARG 198 HA -0.05 0.03 0.44 -0.75 4.34 4.01 3d3uA1 ARG 198 HB2 -0.10 0.02 0.20 -0.04 1.90 1.98 3d3uA1 ARG 198 HB3 -0.10 0.10 0.08 -0.04 1.80 1.83 3d3uA1 ARG 198 HG2 -0.07 0.05 0.06 -0.04 1.67 1.67 3d3uA1 ARG 198 HG3 -0.05 -0.04 0.03 -0.04 1.67 1.57 3d3uA1 ARG 198 HD2 -0.05 -0.02 -0.01 -0.04 3.22 3.10 3d3uA1 ARG 198 HD3 -0.07 -0.04 -0.03 -0.04 3.22 3.04 3d3uA1 ILE 199 H -0.06 0.31 -0.38 -0.55 8.25 7.58 3d3uA1 ILE 199 HA -0.07 0.04 0.04 -0.75 4.18 3.44 3d3uA1 ILE 199 HB -0.04 0.14 0.05 -0.04 1.89 2.01 3d3uA1 ILE 199 HG12 -0.07 -0.14 -0.21 -0.04 1.49 1.03 3d3uA1 ILE 199 HG13 -0.05 0.15 -0.18 -0.04 1.21 1.09 3d3uA1 ILE 199 HG23 -0.07 -0.00 -0.30 -0.04 0.93 0.52 3d3uA1 ILE 199 HD13 -0.01 -0.03 -0.25 -0.04 0.88 0.54 3d3uA1 GLY 200 H -0.04 0.50 -0.01 -0.55 8.43 8.34 3d3uA1 GLY 200 HA2 -0.04 -0.07 0.24 -0.51 4.01 3.62 3d3uA1 GLY 200 HA3 -0.04 0.05 0.06 -0.51 4.01 3.58 3d3uA1 GLN 201 H -0.04 0.46 -0.39 -0.55 8.47 7.95 3d3uA1 GLN 201 HA -0.03 0.01 0.27 -0.75 4.36 3.86 3d3uA1 GLN 201 HB2 -0.03 -0.02 0.10 -0.04 2.15 2.15 3d3uA1 GLN 201 HB3 -0.04 0.09 0.10 -0.04 2.02 2.13 3d3uA1 GLN 201 HG2 -0.02 -0.04 -0.04 -0.04 2.40 2.25 3d3uA1 GLN 201 HG3 -0.02 -0.00 -0.08 -0.04 2.39 2.25 3d3uA1 GLN 201 HE21 -0.00 0.00 0.01 -0.04 6.97 6.94 3d3uA1 GLN 201 HE22 -0.01 -0.00 -0.00 -0.04 7.69 7.64 3d3uA1 ASN 202 H -0.05 0.61 0.00 -0.55 8.53 8.54 3d3uA1 ASN 202 HA -0.05 0.03 0.52 -0.75 4.76 4.51 3d3uA1 ASN 202 HB2 -0.06 0.08 -0.02 -0.04 2.88 2.84 3d3uA1 ASN 202 HB3 -0.06 -0.09 -0.11 -0.04 2.79 2.50 3d3uA1 ASN 202 HD21 -0.06 -0.01 -0.09 -0.04 7.03 6.83 3d3uA1 ASN 202 HD22 -0.06 0.35 -0.04 -0.04 7.74 7.95 3d3uA1 CYS 203 H -0.06 0.44 -0.37 -0.55 8.50 7.96 3d3uA1 CYS 203 HA -0.09 0.02 0.29 -0.75 4.58 4.05 3d3uA1 CYS 203 HB2 -0.06 0.14 0.04 -0.04 2.97 3.04 3d3uA1 CYS 203 HB3 -0.07 -0.04 -0.14 -0.04 2.97 2.68 3d3uA1 ALA 204 H -0.06 0.42 -0.15 -0.55 8.40 8.06 3d3uA1 ALA 204 HA -0.13 -0.02 0.29 -0.75 4.34 3.73 3d3uA1 ALA 204 HB3 -0.02 0.07 0.06 -0.04 1.41 1.48 3d3uA1 SER 205 H -0.05 0.28 -0.56 -0.55 8.46 7.59 3d3uA1 SER 205 HA 0.00 0.12 0.62 -0.75 4.49 4.48 3d3uA1 SER 205 HB2 -0.07 -0.03 -0.08 -0.04 3.95 3.73 3d3uA1 SER 205 HB3 -0.03 -0.07 0.10 -0.04 3.93 3.89 3d3uA1 LEU 206 H -0.09 0.57 -0.34 -0.55 8.37 7.96 3d3uA1 LEU 206 HA -0.15 0.10 0.70 -0.75 4.35 4.24 3d3uA1 LEU 206 HB2 -0.14 0.14 -0.02 -0.04 1.64 1.58 3d3uA1 LEU 206 HB3 -0.24 -0.10 -0.01 -0.04 1.64 1.25 3d3uA1 LEU 206 HG -0.22 0.13 -0.08 -0.04 1.64 1.43 3d3uA1 LEU 206 HD13 -0.46 -0.05 -0.11 -0.04 0.93 0.26 3d3uA1 LEU 206 HD23 -0.56 0.01 -0.16 -0.04 0.89 0.15 3d3uA1 ILE 207 H -0.05 0.29 -0.16 -0.55 8.25 7.77 3d3uA1 ILE 207 HA -0.04 0.10 0.58 -0.75 4.18 4.07 3d3uA1 ILE 207 HB -0.24 0.05 0.04 -0.04 1.89 1.70 3d3uA1 ILE 207 HG12 -0.07 0.02 -0.37 -0.04 1.49 1.03 3d3uA1 ILE 207 HG13 -0.11 0.17 -0.28 -0.04 1.21 0.95 3d3uA1 ILE 207 HG23 -0.14 -0.00 -0.11 -0.04 0.93 0.63 3d3uA1 ILE 207 HD13 -0.10 -0.02 -0.20 -0.04 0.88 0.52 3d3uA1 LYS 208 H 0.01 0.15 0.10 -0.55 8.42 8.14 3d3uA1 LYS 208 HA 0.11 0.12 0.67 -0.75 4.32 4.47 3d3uA1 LYS 208 HB2 0.03 -0.01 0.03 -0.04 1.87 1.88 3d3uA1 LYS 208 HB3 0.03 0.19 -0.10 -0.04 1.79 1.88 3d3uA1 LYS 208 HG2 0.03 -0.02 -0.05 -0.04 1.46 1.37 3d3uA1 LYS 208 HG3 0.02 0.05 -0.20 -0.04 1.46 1.29 3d3uA1 LYS 208 HD2 0.02 0.03 -0.04 -0.04 1.69 1.66 3d3uA1 LYS 208 HD3 0.01 -0.03 -0.03 -0.04 1.68 1.59 3d3uA1 LYS 208 HE2 0.01 -0.03 -0.06 -0.04 2.99 2.87 3d3uA1 LYS 208 HE3 0.02 0.06 -0.08 -0.04 2.99 2.94 3d3uA1 ASP 209 H 0.08 0.10 0.14 -0.55 8.40 8.17 3d3uA1 ASP 209 HA 0.13 0.05 0.65 -0.75 4.63 4.71 3d3uA1 ASP 209 HB2 0.01 -0.01 0.08 -0.04 2.71 2.75 3d3uA1 ASP 209 HB3 0.02 0.01 0.05 -0.04 2.70 2.74 3d3uA1 GLY 210 H 0.04 0.20 0.18 -0.55 8.43 8.31 3d3uA1 GLY 210 HA2 0.02 0.06 0.30 -0.51 4.01 3.88 3d3uA1 GLY 210 HA3 0.02 0.10 0.53 -0.51 4.01 4.15 3d3uA1 ASP 211 H 0.02 0.11 0.14 -0.55 8.40 8.12 3d3uA1 ASP 211 HA 0.01 0.26 0.41 -0.75 4.63 4.55 3d3uA1 ASP 211 HB2 -0.01 -0.09 0.13 -0.04 2.71 2.70 3d3uA1 ASP 211 HB3 -0.00 0.04 -0.08 -0.04 2.70 2.61 3d3uA1 THR 212 H 0.01 0.70 0.21 -0.55 8.28 8.65 3d3uA1 THR 212 HA 0.02 -0.08 0.66 -0.75 4.39 4.24 3d3uA1 THR 212 HB 0.05 -0.13 -0.11 -0.04 4.32 4.08 3d3uA1 THR 212 HG23 0.01 0.09 -0.04 -0.04 1.22 1.24 3d3uA1 LEU 213 H -0.00 0.37 0.32 -0.55 8.37 8.51 3d3uA1 LEU 213 HA -0.01 0.13 0.65 -0.75 4.35 4.36 3d3uA1 LEU 213 HB2 -0.03 -0.11 -0.01 -0.04 1.64 1.45 3d3uA1 LEU 213 HB3 -0.05 -0.03 -0.08 -0.04 1.64 1.44 3d3uA1 LEU 213 HG -0.04 0.10 0.13 -0.04 1.64 1.80 3d3uA1 LEU 213 HD13 -0.06 -0.03 -0.06 -0.04 0.93 0.74 3d3uA1 LEU 213 HD23 -0.06 0.00 -0.09 -0.04 0.89 0.70 3d3uA1 GLN 214 H -0.06 0.64 0.19 -0.55 8.47 8.69 3d3uA1 GLN 214 HA -0.12 0.08 0.78 -0.75 4.36 4.33 3d3uA1 GLN 214 HB2 -0.33 0.32 0.01 -0.04 2.15 2.11 3d3uA1 GLN 214 HB3 -0.42 -0.09 0.13 -0.04 2.02 1.60 3d3uA1 GLN 214 HG2 -0.48 -0.07 0.09 -0.04 2.40 1.89 3d3uA1 GLN 214 HG3 -2.24 0.02 0.10 -0.04 2.39 0.23 3d3uA1 GLN 214 HE21 -0.22 -0.04 -0.13 -0.04 6.97 6.54 3d3uA1 GLN 214 HE22 -1.13 0.09 -0.03 -0.04 7.69 6.58 3d3uA1 LEU 215 H -0.08 0.20 0.19 -0.55 8.37 8.13 3d3uA1 LEU 215 HA -0.07 0.33 1.23 -0.75 4.35 5.08 3d3uA1 LEU 215 HB2 -0.02 -0.05 0.12 -0.04 1.64 1.64 3d3uA1 LEU 215 HB3 -0.04 0.06 0.03 -0.04 1.64 1.65 3d3uA1 LEU 215 HG -0.03 -0.03 0.03 -0.04 1.64 1.57 3d3uA1 LEU 215 HD13 -0.02 0.03 -0.02 -0.04 0.93 0.88 3d3uA1 LEU 215 HD23 -0.05 0.01 -0.11 -0.04 0.89 0.70 3d3uA1 GLY 216 H -0.00 0.27 0.23 -0.55 8.43 8.38 3d3uA1 GLY 216 HA2 0.03 0.10 0.73 -0.51 4.01 4.36 3d3uA1 GLY 216 HA3 0.03 -0.02 0.49 -0.51 4.01 4.00 3d3uA1 ILE 217 H 0.05 0.23 0.18 -0.55 8.25 8.16 3d3uA1 ILE 217 HA -0.00 0.08 0.68 -0.75 4.18 4.18 3d3uA1 ILE 217 HB -0.06 -0.05 0.05 -0.04 1.89 1.78 3d3uA1 ILE 217 HG12 0.10 0.00 -0.30 -0.04 1.49 1.25 3d3uA1 ILE 217 HG13 0.19 0.02 -0.08 -0.04 1.21 1.31 3d3uA1 ILE 217 HG23 -0.16 0.03 -0.26 -0.04 0.93 0.51 3d3uA1 ILE 217 HD13 0.20 0.00 0.07 -0.04 0.88 1.12 3d3uA1 GLY 218 H 0.01 0.14 0.10 -0.55 8.43 8.13 3d3uA1 GLY 218 HA2 0.03 0.03 0.45 -0.51 4.01 4.01 3d3uA1 GLY 218 HA3 0.03 0.23 0.63 -0.51 4.01 4.39 3d3uA1 GLY 219 H 0.01 0.19 0.17 -0.55 8.43 8.26 3d3uA1 GLY 219 HA2 0.00 0.23 0.52 -0.51 4.01 4.25 3d3uA1 GLY 219 HA3 0.01 0.05 0.32 -0.51 4.01 3.88 3d3uA1 ILE 220 H 0.02 0.09 -0.25 -0.55 8.25 7.56 3d3uA1 ILE 220 HA -0.00 0.06 0.27 -0.75 4.18 3.75 3d3uA1 ILE 220 HB 0.03 0.01 0.02 -0.04 1.89 1.90 3d3uA1 ILE 220 HG12 0.02 0.09 -0.17 -0.04 1.49 1.39 3d3uA1 ILE 220 HG13 0.01 -0.08 -0.07 -0.04 1.21 1.04 3d3uA1 ILE 220 HG23 0.00 0.04 -0.23 -0.04 0.93 0.70 3d3uA1 ILE 220 HD13 0.06 -0.01 -0.00 -0.04 0.88 0.89 3d3uA1 PRO 221 HA -0.02 0.09 0.44 -0.51 4.44 4.44 3d3uA1 PRO 221 HB2 -0.00 -0.10 -0.08 -0.04 2.28 2.06 3d3uA1 PRO 221 HB3 -0.01 0.21 -0.13 -0.04 2.02 2.05 3d3uA1 PRO 221 HG2 0.02 -0.14 -0.50 -0.04 2.03 1.37 3d3uA1 PRO 221 HG3 0.00 0.06 -0.05 -0.04 2.03 2.00 3d3uA1 PRO 221 HD2 0.02 0.05 -0.29 -0.04 3.68 3.42 3d3uA1 PRO 221 HD3 0.02 0.11 -0.04 -0.04 3.65 3.70 3d3uA1 ASP 222 H -0.01 0.54 -0.17 -0.55 8.40 8.22 3d3uA1 ASP 222 HA -0.02 -0.01 0.41 -0.75 4.63 4.25 3d3uA1 ASP 222 HB2 -0.01 -0.17 -0.03 -0.04 2.71 2.46 3d3uA1 ASP 222 HB3 -0.01 0.19 -0.04 -0.04 2.70 2.80 3d3uA1 ALA 223 H -0.02 0.55 -0.23 -0.55 8.40 8.16 3d3uA1 ALA 223 HA -0.02 -0.00 0.53 -0.75 4.34 4.09 3d3uA1 ALA 223 HB3 -0.02 0.00 0.03 -0.04 1.41 1.38 3d3uA1 VAL 224 H -0.03 0.42 -0.13 -0.55 8.24 7.95 3d3uA1 VAL 224 HA -0.05 0.04 0.15 -0.75 4.13 3.52 3d3uA1 VAL 224 HB -0.05 0.06 0.06 -0.04 2.12 2.15 3d3uA1 VAL 224 HG13 -0.07 0.00 -0.19 -0.04 0.97 0.68 3d3uA1 VAL 224 HG23 -0.03 0.05 -0.06 -0.04 0.95 0.86 3d3uA1 LEU 225 H -0.04 0.48 -0.11 -0.55 8.37 8.16 3d3uA1 LEU 225 HA -0.06 0.08 0.37 -0.75 4.35 3.98 3d3uA1 LEU 225 HB2 -0.04 0.06 0.11 -0.04 1.64 1.73 3d3uA1 LEU 225 HB3 -0.04 0.02 -0.12 -0.04 1.64 1.45 3d3uA1 LEU 225 HG -0.06 0.01 -0.13 -0.04 1.64 1.42 3d3uA1 LEU 225 HD13 -0.06 0.02 -0.08 -0.04 0.93 0.78 3d3uA1 LEU 225 HD23 -0.04 -0.01 -0.14 -0.04 0.89 0.66 3d3uA1 ARG 226 H -0.03 0.38 -0.37 -0.55 8.46 7.89 3d3uA1 ARG 226 HA -0.02 -0.01 0.50 -0.75 4.34 4.06 3d3uA1 ARG 226 HB2 -0.02 0.14 0.24 -0.04 1.90 2.21 3d3uA1 ARG 226 HB3 -0.02 -0.05 0.01 -0.04 1.80 1.70 3d3uA1 ARG 226 HG2 -0.02 0.11 0.08 -0.04 1.67 1.79 3d3uA1 ARG 226 HG3 -0.02 -0.08 0.04 -0.04 1.67 1.57 3d3uA1 ARG 226 HD2 -0.02 -0.01 0.03 -0.04 3.22 3.18 3d3uA1 ARG 226 HD3 -0.03 0.02 0.01 -0.04 3.22 3.18 3d3uA1 ALA 227 H -0.03 0.59 -0.11 -0.55 8.40 8.30 3d3uA1 ALA 227 HA -0.01 -0.04 0.32 -0.75 4.34 3.86 3d3uA1 ALA 227 HB3 -0.03 0.00 -0.08 -0.04 1.41 1.26 3d3uA1 LEU 228 H -0.03 0.38 -0.82 -0.55 8.37 7.36 3d3uA1 LEU 228 HA 0.09 0.18 0.71 -0.75 4.35 4.58 3d3uA1 LEU 228 HB2 -0.07 0.04 0.03 -0.04 1.64 1.60 3d3uA1 LEU 228 HB3 -0.14 -0.08 0.09 -0.04 1.64 1.47 3d3uA1 LEU 228 HG -0.16 0.05 -0.25 -0.04 1.64 1.23 3d3uA1 LEU 228 HD13 -0.12 -0.04 -0.25 -0.04 0.93 0.48 3d3uA1 LEU 228 HD23 -0.59 -0.00 -0.10 -0.04 0.89 0.15 3d3uA1 GLU 229 H 0.02 0.37 -0.24 -0.55 8.60 8.20 3d3uA1 GLU 229 HA 0.02 0.08 0.48 -0.75 4.29 4.11 3d3uA1 GLU 229 HB2 0.00 -0.01 0.09 -0.04 2.09 2.13 3d3uA1 GLU 229 HB3 -0.00 -0.03 0.14 -0.04 1.99 2.05 3d3uA1 GLU 229 HG2 -0.01 -0.02 0.05 -0.04 2.34 2.32 3d3uA1 GLU 229 HG3 -0.01 0.43 0.24 -0.04 2.34 2.96 3d3uA1 GLY 230 H 0.07 0.12 -0.31 -0.55 8.43 7.77 3d3uA1 GLY 230 HA2 -0.01 0.13 0.69 -0.51 4.01 4.31 3d3uA1 GLY 230 HA3 -0.03 -0.04 0.30 -0.51 4.01 3.72 3d3uA1 HIS 231 H 0.14 0.52 -0.36 -0.55 8.41 8.16 3d3uA1 HIS 231 HA -0.01 0.10 0.83 -0.75 4.63 4.79 3d3uA1 HIS 231 HB2 -0.02 0.18 0.09 -0.04 3.26 3.46 3d3uA1 HIS 231 HB3 -0.02 -0.04 0.05 -0.04 3.20 3.15 3d3uA1 HIS 231 HD2 -0.02 -0.09 -0.40 -0.04 6.97 6.41 3d3uA1 HIS 231 HE1 -0.03 0.03 -0.03 -0.04 7.75 7.68 3d3uA1 LYS 232 H 0.06 0.14 0.26 -0.55 8.42 8.33 3d3uA1 LYS 232 HA 0.02 0.22 0.84 -0.75 4.32 4.66 3d3uA1 LYS 232 HB2 0.00 -0.05 0.04 -0.04 1.87 1.82 3d3uA1 LYS 232 HB3 0.00 -0.00 0.07 -0.04 1.79 1.83 3d3uA1 LYS 232 HG2 -0.04 0.01 -0.15 -0.04 1.46 1.25 3d3uA1 LYS 232 HG3 -0.02 -0.02 -0.03 -0.04 1.46 1.35 3d3uA1 LYS 232 HD2 -0.01 -0.03 -0.03 -0.04 1.69 1.58 3d3uA1 LYS 232 HD3 -0.00 0.23 -0.25 -0.04 1.68 1.62 3d3uA1 LYS 232 HE2 -0.04 0.06 -0.16 -0.04 2.99 2.81 3d3uA1 LYS 232 HE3 -0.02 -0.07 -0.06 -0.04 2.99 2.80 3d3uA1 ASP 233 H 0.02 0.23 0.20 -0.55 8.40 8.30 3d3uA1 ASP 233 HA 0.02 0.08 0.41 -0.75 4.63 4.38 3d3uA1 ASP 233 HB2 0.02 0.05 -0.09 -0.04 2.71 2.65 3d3uA1 ASP 233 HB3 0.02 -0.12 0.19 -0.04 2.70 2.75 3d3uA1 LEU 234 H 0.02 0.53 0.07 -0.55 8.37 8.44 3d3uA1 LEU 234 HA 0.01 0.10 0.47 -0.75 4.35 4.18 3d3uA1 LEU 234 HB2 -0.01 -0.02 -0.02 -0.04 1.64 1.55 3d3uA1 LEU 234 HB3 -0.02 0.07 0.15 -0.04 1.64 1.80 3d3uA1 LEU 234 HG 0.04 0.02 -0.15 -0.04 1.64 1.51 3d3uA1 LEU 234 HD13 -0.06 -0.01 -0.08 -0.04 0.93 0.74 3d3uA1 LEU 234 HD23 0.00 -0.04 0.05 -0.04 0.89 0.86 3d3uA1 GLY 235 H 0.01 0.56 0.38 -0.55 8.43 8.83 3d3uA1 GLY 235 HA2 0.02 0.05 1.06 -0.51 4.01 4.64 3d3uA1 GLY 235 HA3 0.03 0.07 0.32 -0.51 4.01 3.92 3d3uA1 ILE 236 H 0.05 0.34 0.25 -0.55 8.25 8.33 3d3uA1 ILE 236 HA 0.03 0.25 0.95 -0.75 4.18 4.66 3d3uA1 ILE 236 HB -0.02 -0.05 0.12 -0.04 1.89 1.89 3d3uA1 ILE 236 HG12 -0.04 -0.06 -0.63 -0.04 1.49 0.71 3d3uA1 ILE 236 HG13 -0.14 -0.04 -0.13 -0.04 1.21 0.87 3d3uA1 ILE 236 HG23 -0.03 0.02 -0.08 -0.04 0.93 0.79 3d3uA1 ILE 236 HD13 -0.07 0.01 0.02 -0.04 0.88 0.81 3d3uA1 HIS 237 H 0.12 0.55 0.05 -0.55 8.41 8.59 3d3uA1 HIS 237 HA 0.12 0.25 0.49 -0.75 4.63 4.74 3d3uA1 HIS 237 HB2 0.09 0.14 -0.00 -0.04 3.26 3.45 3d3uA1 HIS 237 HB3 0.10 0.02 0.01 -0.04 3.20 3.28 3d3uA1 HIS 237 HD2 0.35 -0.09 -0.08 -0.04 6.97 7.10 3d3uA1 HIS 237 HE1 -0.12 -0.05 -0.16 -0.04 7.75 7.37 3d3uA1 THR 238 H 0.10 0.37 0.25 -0.55 8.28 8.45 3d3uA1 THR 238 HA -0.15 0.20 0.98 -0.75 4.39 4.67 3d3uA1 THR 238 HB 0.01 -0.24 0.27 -0.04 4.32 4.33 3d3uA1 THR 238 HG23 -0.04 0.02 0.21 -0.04 1.22 1.37 3d3uA1 GLU 239 H 0.10 0.15 0.14 -0.55 8.60 8.44 3d3uA1 GLU 239 HA 0.22 0.20 1.16 -0.75 4.29 5.12 3d3uA1 GLU 239 HB2 0.30 -0.07 0.13 -0.04 2.09 2.41 3d3uA1 GLU 239 HB3 0.45 0.05 0.07 -0.04 1.99 2.52 3d3uA1 GLU 239 HG2 0.33 0.05 0.02 -0.04 2.34 2.70 3d3uA1 GLU 239 HG3 0.26 0.02 -0.09 -0.04 2.34 2.48 3d3uA1 MET 240 H 0.09 0.24 0.07 -0.55 8.47 8.32 3d3uA1 MET 240 HA -0.00 0.26 0.48 -0.75 4.52 4.51 3d3uA1 MET 240 HB2 -0.15 -0.03 0.03 -0.04 2.15 1.96 3d3uA1 MET 240 HB3 0.15 0.03 -0.03 -0.04 2.03 2.13 3d3uA1 MET 240 HG2 0.09 -0.05 -0.06 -0.04 2.63 2.56 3d3uA1 MET 240 HG3 -0.05 -0.01 -0.26 -0.04 2.56 2.19 3d3uA1 MET 240 HE3 0.29 0.01 -0.08 -0.04 2.10 2.27 3d3uA1 PHE 241 H -0.51 0.37 0.40 -0.55 8.34 8.05 3d3uA1 PHE 241 HA -0.13 0.17 0.41 -0.75 4.62 4.31 3d3uA1 PHE 241 HB2 -0.05 -0.13 0.22 -0.04 3.15 3.15 3d3uA1 PHE 241 HB3 -0.03 0.16 -0.10 -0.04 3.06 3.04 3d3uA1 PHE 241 HD2 -0.01 0.05 -0.30 -0.04 7.28 6.99 3d3uA1 PHE 241 HE2 0.07 0.01 -0.23 -0.04 7.38 7.18 3d3uA1 PHE 241 HZ 0.09 0.06 -0.18 -0.04 7.32 7.25 3d3uA1 THR 242 H 0.13 0.10 0.18 -0.55 8.28 8.15 3d3uA1 THR 242 HA -0.09 0.45 1.11 -0.75 4.39 5.10 3d3uA1 THR 242 HB -0.03 -0.17 0.21 -0.04 4.32 4.29 3d3uA1 THR 242 HG23 -0.07 0.10 0.38 -0.04 1.22 1.60 3d3uA1 ASP 243 H -0.03 0.20 0.26 -0.55 8.40 8.28 3d3uA1 ASP 243 HA -0.02 0.09 0.35 -0.75 4.63 4.29 3d3uA1 ASP 243 HB2 -0.05 0.07 0.11 -0.04 2.71 2.80 3d3uA1 ASP 243 HB3 -0.07 0.09 0.11 -0.04 2.70 2.79 3d3uA1 GLY 244 H -0.01 -0.00 -0.46 -0.55 8.43 7.41 3d3uA1 GLY 244 HA2 -0.05 0.12 0.29 -0.51 4.01 3.86 3d3uA1 GLY 244 HA3 -0.03 0.06 0.26 -0.51 4.01 3.79 3d3uA1 VAL 245 H -0.01 0.17 -0.08 -0.55 8.24 7.76 3d3uA1 VAL 245 HA -0.13 0.10 0.33 -0.75 4.13 3.67 3d3uA1 VAL 245 HB -0.32 0.11 0.02 -0.04 2.12 1.89 3d3uA1 VAL 245 HG13 -0.61 0.03 -0.15 -0.04 0.97 0.20 3d3uA1 VAL 245 HG23 -0.12 -0.02 0.05 -0.04 0.95 0.82 3d3uA1 MET 246 H -0.10 0.19 -0.35 -0.55 8.47 7.66 3d3uA1 MET 246 HA -0.37 0.12 0.39 -0.75 4.52 3.90 3d3uA1 MET 246 HB2 -0.21 -0.02 0.01 -0.04 2.15 1.89 3d3uA1 MET 246 HB3 -0.24 0.10 0.11 -0.04 2.03 1.96 3d3uA1 MET 246 HG2 -0.65 0.02 -0.22 -0.04 2.63 1.75 3d3uA1 MET 246 HG3 -2.21 0.07 -0.03 -0.04 2.56 0.35 3d3uA1 MET 246 HE3 -0.14 -0.04 -0.07 -0.04 2.10 1.80 3d3uA1 ARG 247 H -0.16 0.32 -0.20 -0.55 8.46 7.87 3d3uA1 ARG 247 HA -0.15 0.04 0.29 -0.75 4.34 3.77 3d3uA1 ARG 247 HB2 -0.10 0.07 0.20 -0.04 1.90 2.03 3d3uA1 ARG 247 HB3 -0.08 0.13 0.08 -0.04 1.80 1.88 3d3uA1 ARG 247 HG2 -0.08 -0.01 0.05 -0.04 1.67 1.59 3d3uA1 ARG 247 HG3 -0.07 -0.06 0.01 -0.04 1.67 1.50 3d3uA1 ARG 247 HD2 -0.05 0.03 -0.05 -0.04 3.22 3.11 3d3uA1 ARG 247 HD3 -0.05 -0.03 -0.02 -0.04 3.22 3.08 3d3uA1 MET 248 H -0.10 0.31 -0.26 -0.55 8.47 7.87 3d3uA1 MET 248 HA -0.05 0.12 0.50 -0.75 4.52 4.34 3d3uA1 MET 248 HB2 -0.07 0.07 0.02 -0.04 2.15 2.13 3d3uA1 MET 248 HB3 -0.04 -0.04 -0.04 -0.04 2.03 1.87 3d3uA1 MET 248 HG2 -0.06 0.05 -0.02 -0.04 2.63 2.56 3d3uA1 MET 248 HG3 -0.06 -0.05 -0.09 -0.04 2.56 2.32 3d3uA1 MET 248 HE3 -0.04 0.01 -0.26 -0.04 2.10 1.78 3d3uA1 ILE 249 H -0.09 0.47 -0.15 -0.55 8.25 7.92 3d3uA1 ILE 249 HA 0.00 0.20 0.55 -0.75 4.18 4.18 3d3uA1 ILE 249 HB 0.01 -0.02 0.18 -0.04 1.89 2.02 3d3uA1 ILE 249 HG12 -0.01 0.05 -0.04 -0.04 1.49 1.45 3d3uA1 ILE 249 HG13 -0.08 0.19 0.10 -0.04 1.21 1.38 3d3uA1 ILE 249 HG23 0.19 0.02 -0.12 -0.04 0.93 0.98 3d3uA1 ILE 249 HD13 0.01 -0.05 -0.15 -0.04 0.88 0.65 3d3uA1 ARG 250 H -0.13 0.79 -0.05 -0.55 8.46 8.52 3d3uA1 ARG 250 HA 0.00 0.00 0.34 -0.75 4.34 3.93 3d3uA1 ARG 250 HB2 -0.19 0.22 0.17 -0.04 1.90 2.06 3d3uA1 ARG 250 HB3 -0.08 0.06 0.04 -0.04 1.80 1.78 3d3uA1 ARG 250 HG2 -0.08 -0.08 -0.02 -0.04 1.67 1.45 3d3uA1 ARG 250 HG3 -0.03 0.00 0.05 -0.04 1.67 1.66 3d3uA1 ARG 250 HD2 -0.02 -0.00 -0.01 -0.04 3.22 3.14 3d3uA1 ARG 250 HD3 -0.39 0.10 0.01 -0.04 3.22 2.90 3d3uA1 LYS 251 H -0.04 0.38 -0.14 -0.55 8.42 8.06 3d3uA1 LYS 251 HA -0.02 0.01 0.40 -0.75 4.32 3.96 3d3uA1 LYS 251 HB2 -0.02 -0.04 0.15 -0.04 1.87 1.92 3d3uA1 LYS 251 HB3 -0.01 -0.01 0.18 -0.04 1.79 1.91 3d3uA1 LYS 251 HG2 -0.02 -0.06 0.06 -0.04 1.46 1.40 3d3uA1 LYS 251 HG3 -0.04 0.04 0.07 -0.04 1.46 1.50 3d3uA1 LYS 251 HD2 -0.04 -0.01 -0.13 -0.04 1.69 1.46 3d3uA1 LYS 251 HD3 -0.02 0.02 0.02 -0.04 1.68 1.65 3d3uA1 LYS 251 HE2 -0.03 -0.03 -0.02 -0.04 2.99 2.87 3d3uA1 LYS 251 HE3 -0.02 0.02 0.02 -0.04 2.99 2.97 3d3uA1 GLY 252 H -0.00 0.54 -0.62 -0.55 8.43 7.81 3d3uA1 GLY 252 HA2 0.01 0.02 0.30 -0.51 4.01 3.84 3d3uA1 GLY 252 HA3 0.01 0.08 0.74 -0.51 4.01 4.33 3d3uA1 ILE 253 H -0.01 0.13 -0.27 -0.55 8.25 7.55 3d3uA1 ILE 253 HA 0.01 0.02 0.54 -0.75 4.18 4.00 3d3uA1 ILE 253 HB -0.01 -0.08 0.05 -0.04 1.89 1.81 3d3uA1 ILE 253 HG12 -0.00 -0.04 -0.03 -0.04 1.49 1.38 3d3uA1 ILE 253 HG13 0.01 0.04 0.06 -0.04 1.21 1.28 3d3uA1 ILE 253 HG23 0.02 0.01 -0.22 -0.04 0.93 0.70 3d3uA1 ILE 253 HD13 0.01 0.21 0.03 -0.04 0.88 1.09 3d3uA1 ILE 254 H -0.02 0.32 -0.31 -0.55 8.25 7.69 3d3uA1 ILE 254 HA -0.01 0.08 0.71 -0.75 4.18 4.21 3d3uA1 ILE 254 HB -0.04 -0.04 -0.14 -0.04 1.89 1.63 3d3uA1 ILE 254 HG12 -0.05 0.02 -0.23 -0.04 1.49 1.18 3d3uA1 ILE 254 HG13 -0.03 0.02 -0.25 -0.04 1.21 0.90 3d3uA1 ILE 254 HG23 -0.04 -0.01 -0.31 -0.04 0.93 0.53 3d3uA1 ILE 254 HD13 -0.07 -0.03 -0.12 -0.04 0.88 0.62 3d3uA1 ASN 255 H 0.01 0.42 0.24 -0.55 8.53 8.65 3d3uA1 ASN 255 HA 0.02 0.18 0.56 -0.75 4.76 4.76 3d3uA1 ASN 255 HB2 0.02 -0.02 0.08 -0.04 2.88 2.92 3d3uA1 ASN 255 HB3 0.02 0.17 -0.19 -0.04 2.79 2.74 3d3uA1 ASN 255 HD21 0.01 -0.19 0.10 -0.04 7.03 6.91 3d3uA1 ASN 255 HD22 0.01 0.24 -0.01 -0.04 7.74 7.95 3d3uA1 GLY 256 H 0.02 0.70 0.30 -0.55 8.43 8.90 3d3uA1 GLY 256 HA2 0.03 -0.01 0.23 -0.51 4.01 3.75 3d3uA1 GLY 256 HA3 0.04 0.09 0.49 -0.51 4.01 4.12 3d3uA1 LYS 257 H 0.02 0.10 -0.23 -0.55 8.42 7.76 3d3uA1 LYS 257 HA 0.02 0.16 0.54 -0.75 4.32 4.30 3d3uA1 LYS 257 HB2 0.02 -0.04 0.04 -0.04 1.87 1.84 3d3uA1 LYS 257 HB3 0.02 0.01 0.05 -0.04 1.79 1.83 3d3uA1 LYS 257 HG2 0.02 0.13 -0.04 -0.04 1.46 1.53 3d3uA1 LYS 257 HG3 0.02 -0.06 -0.02 -0.04 1.46 1.36 3d3uA1 LYS 257 HD2 0.01 -0.00 0.01 -0.04 1.69 1.67 3d3uA1 LYS 257 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 3d3uA1 LYS 257 HE2 0.02 -0.01 0.02 -0.04 2.99 2.98 3d3uA1 LYS 257 HE3 0.02 0.06 0.01 -0.04 2.99 3.04 3d3uA1 LYS 258 H 0.02 -0.05 -0.15 -0.55 8.42 7.69 3d3uA1 LYS 258 HA 0.01 0.14 0.56 -0.75 4.32 4.28 3d3uA1 LYS 258 HB2 0.02 -0.00 0.09 -0.04 1.87 1.94 3d3uA1 LYS 258 HB3 0.01 0.16 -0.01 -0.04 1.79 1.91 3d3uA1 LYS 258 HG2 0.01 0.02 0.02 -0.04 1.46 1.47 3d3uA1 LYS 258 HG3 0.01 -0.01 -0.07 -0.04 1.46 1.35 3d3uA1 LYS 258 HD2 0.01 -0.10 -0.03 -0.04 1.69 1.53 3d3uA1 LYS 258 HD3 0.01 0.03 0.02 -0.04 1.68 1.71 3d3uA1 LYS 258 HE2 0.01 0.02 -0.04 -0.04 2.99 2.94 3d3uA1 LYS 258 HE3 0.01 -0.04 -0.06 -0.04 2.99 2.86 3d3uA1 LYS 259 H 0.03 -0.18 -0.25 -0.55 8.42 7.47 3d3uA1 LYS 259 HA 0.02 0.02 0.41 -0.75 4.32 4.02 3d3uA1 LYS 259 HB2 0.05 0.01 0.00 -0.04 1.87 1.89 3d3uA1 LYS 259 HB3 0.06 0.17 -0.12 -0.04 1.79 1.86 3d3uA1 LYS 259 HG2 0.05 -0.02 0.09 -0.04 1.46 1.53 3d3uA1 LYS 259 HG3 0.04 -0.30 0.19 -0.04 1.46 1.35 3d3uA1 LYS 259 HD2 0.07 -0.35 0.25 -0.04 1.69 1.61 3d3uA1 LYS 259 HD3 0.08 0.03 0.24 -0.04 1.68 1.98 3d3uA1 LYS 259 HE2 0.16 0.32 0.18 -0.04 2.99 3.62 3d3uA1 LYS 259 HE3 0.11 -0.00 0.06 -0.04 2.99 3.11 3d3uA1 THR 260 H -0.01 0.06 0.24 -0.55 8.28 8.02 3d3uA1 THR 260 HA -0.01 0.29 1.11 -0.75 4.39 5.03 3d3uA1 THR 260 HB -0.02 -0.05 0.28 -0.04 4.32 4.49 3d3uA1 THR 260 HG23 -0.01 0.01 0.10 -0.04 1.22 1.28 3d3uA1 LEU 261 H -0.00 0.12 -0.20 -0.55 8.37 7.75 3d3uA1 LEU 261 HA -0.14 0.12 0.67 -0.75 4.35 4.24 3d3uA1 LEU 261 HB2 -0.10 0.11 -0.30 -0.04 1.64 1.31 3d3uA1 LEU 261 HB3 -0.05 -0.02 -0.04 -0.04 1.64 1.49 3d3uA1 LEU 261 HG -0.15 -0.02 -0.27 -0.04 1.64 1.16 3d3uA1 LEU 261 HD13 -0.27 -0.03 0.03 -0.04 0.93 0.61 3d3uA1 LEU 261 HD23 -0.13 -0.01 -0.11 -0.04 0.89 0.60 3d3uA1 HIS 262 H -0.31 0.10 0.01 -0.55 8.41 7.66 3d3uA1 HIS 262 HA 0.07 0.02 0.25 -0.75 4.63 4.21 3d3uA1 HIS 262 HB2 0.12 0.16 0.15 -0.04 3.26 3.64 3d3uA1 HIS 262 HB3 0.13 -0.00 0.04 -0.04 3.20 3.32 3d3uA1 HIS 262 HD2 0.08 0.05 -0.20 -0.04 6.97 6.86 3d3uA1 HIS 262 HE1 0.05 -0.03 -0.05 -0.04 7.75 7.68 3d3uA1 PRO 263 HA 0.06 0.04 0.28 -0.51 4.44 4.31 3d3uA1 PRO 263 HB2 0.04 0.04 -0.05 -0.04 2.28 2.27 3d3uA1 PRO 263 HB3 0.03 0.22 -0.05 -0.04 2.02 2.17 3d3uA1 PRO 263 HG2 0.05 -0.00 0.01 -0.04 2.03 2.05 3d3uA1 PRO 263 HG3 0.02 0.03 -0.03 -0.04 2.03 2.01 3d3uA1 PRO 263 HD2 0.05 -0.01 0.07 -0.04 3.68 3.75 3d3uA1 PRO 263 HD3 0.00 0.08 -0.21 -0.04 3.65 3.48 3d3uA1 GLU 264 H 0.05 0.67 0.39 -0.55 8.60 9.17 3d3uA1 GLU 264 HA 0.04 0.29 0.34 -0.75 4.29 4.21 3d3uA1 GLU 264 HB2 0.05 0.13 -0.02 -0.04 2.09 2.20 3d3uA1 GLU 264 HB3 0.04 -0.09 0.19 -0.04 1.99 2.09 3d3uA1 GLU 264 HG2 0.03 0.08 -0.01 -0.04 2.34 2.41 3d3uA1 GLU 264 HG3 0.03 -0.05 -0.23 -0.04 2.34 2.05 3d3uA1 LYS 265 H 0.09 0.39 -0.01 -0.55 8.42 8.33 3d3uA1 LYS 265 HA 0.05 0.17 0.63 -0.75 4.32 4.41 3d3uA1 LYS 265 HB2 0.08 -0.08 -0.14 -0.04 1.87 1.69 3d3uA1 LYS 265 HB3 0.06 0.02 -0.02 -0.04 1.79 1.82 3d3uA1 LYS 265 HG2 0.12 0.15 -0.57 -0.04 1.46 1.12 3d3uA1 LYS 265 HG3 0.16 -0.08 -0.21 -0.04 1.46 1.29 3d3uA1 LYS 265 HD2 0.15 -0.12 -0.17 -0.04 1.69 1.51 3d3uA1 LYS 265 HD3 0.09 -0.05 -0.19 -0.04 1.68 1.48 3d3uA1 LYS 265 HE2 0.07 0.14 -0.20 -0.04 2.99 2.97 3d3uA1 LYS 265 HE3 0.07 -0.13 -0.10 -0.04 2.99 2.79 3d3uA1 VAL 266 H 0.05 0.67 0.32 -0.55 8.24 8.73 3d3uA1 VAL 266 HA 0.04 0.11 0.82 -0.75 4.13 4.35 3d3uA1 VAL 266 HB -0.10 -0.06 -0.16 -0.04 2.12 1.76 3d3uA1 VAL 266 HG13 -0.10 -0.01 -0.13 -0.04 0.97 0.69 3d3uA1 VAL 266 HG23 -0.00 0.01 0.09 -0.04 0.95 1.00 3d3uA1 VAL 267 H 0.10 0.48 0.17 -0.55 8.24 8.44 3d3uA1 VAL 267 HA 0.16 0.31 1.15 -0.75 4.13 4.99 3d3uA1 VAL 267 HB 0.17 0.01 0.04 -0.04 2.12 2.30 3d3uA1 VAL 267 HG13 0.10 0.03 -0.28 -0.04 0.97 0.78 3d3uA1 VAL 267 HG23 -0.08 0.02 0.04 -0.04 0.95 0.89 3d3uA1 THR 268 H 0.20 0.31 0.11 -0.55 8.28 8.36 3d3uA1 THR 268 HA 0.08 0.29 -0.12 -0.75 4.39 3.89 3d3uA1 THR 268 HB 0.10 -0.57 0.09 -0.04 4.32 3.90 3d3uA1 THR 268 HG23 0.34 0.03 -0.14 -0.04 1.22 1.40 3d3uA1 SER 269 H 0.09 0.11 0.25 -0.55 8.46 8.37 3d3uA1 SER 269 HA 0.08 0.41 0.92 -0.75 4.49 5.14 3d3uA1 SER 269 HB2 0.10 0.04 0.03 -0.04 3.95 4.09 3d3uA1 SER 269 HB3 0.12 0.13 0.17 -0.04 3.93 4.31 3d3uA1 LEU 270 H 0.04 0.23 0.31 -0.55 8.37 8.41 3d3uA1 LEU 270 HA 0.01 0.15 0.17 -0.75 4.35 3.92 3d3uA1 LEU 270 HB2 0.12 0.04 0.30 -0.04 1.64 2.07 3d3uA1 LEU 270 HB3 0.12 -0.00 0.37 -0.04 1.64 2.09 3d3uA1 LEU 270 HG 0.19 0.01 0.00 -0.04 1.64 1.80 3d3uA1 LEU 270 HD13 0.27 -0.02 -0.04 -0.04 0.93 1.10 3d3uA1 LEU 270 HD23 0.35 -0.06 -0.13 -0.04 0.89 1.01 3d3uA1 ILE 271 H 0.03 0.60 0.33 -0.55 8.25 8.65 3d3uA1 ILE 271 HA -0.48 0.11 0.93 -0.75 4.18 3.99 3d3uA1 ILE 271 HB -0.07 -0.01 0.05 -0.04 1.89 1.82 3d3uA1 ILE 271 HG12 -1.15 0.05 -0.28 -0.04 1.49 0.07 3d3uA1 ILE 271 HG13 -0.25 -0.15 -0.63 -0.04 1.21 0.14 3d3uA1 ILE 271 HG23 -0.32 0.01 -0.17 -0.04 0.93 0.41 3d3uA1 ILE 271 HD13 -0.03 0.02 -0.23 -0.04 0.88 0.60 3d3uA1 PHE 272 H -0.51 0.44 0.34 -0.55 8.34 8.06 3d3uA1 PHE 272 HA 0.37 0.18 0.43 -0.75 4.62 4.84 3d3uA1 PHE 272 HB2 0.21 -0.01 0.13 -0.04 3.15 3.43 3d3uA1 PHE 272 HB3 0.26 0.08 0.15 -0.04 3.06 3.50 3d3uA1 PHE 272 HD2 0.05 0.03 -0.26 -0.04 7.28 7.05 3d3uA1 PHE 272 HE2 0.07 0.01 -0.09 -0.04 7.38 7.33 3d3uA1 PHE 272 HZ 0.12 0.01 -0.07 -0.04 7.32 7.34 3d3uA1 GLY 273 H 0.32 0.39 0.26 -0.55 8.43 8.85 3d3uA1 GLY 273 HA2 0.03 0.38 0.54 -0.51 4.01 4.46 3d3uA1 GLY 273 HA3 -0.09 -0.07 0.68 -0.51 4.01 4.02 3d3uA1 SER 274 H -0.18 0.05 0.19 -0.55 8.46 7.98 3d3uA1 SER 274 HA -0.13 0.21 0.52 -0.75 4.49 4.33 3d3uA1 SER 274 HB2 -0.08 0.07 0.16 -0.04 3.95 4.06 3d3uA1 SER 274 HB3 -0.09 0.07 0.14 -0.04 3.93 4.01 3d3uA1 LYS 275 H -0.07 0.20 0.18 -0.55 8.42 8.17 3d3uA1 LYS 275 HA 0.04 0.15 0.47 -0.75 4.32 4.23 3d3uA1 LYS 275 HB2 0.04 0.05 0.15 -0.04 1.87 2.07 3d3uA1 LYS 275 HB3 0.01 -0.01 0.09 -0.04 1.79 1.84 3d3uA1 LYS 275 HG2 0.08 -0.02 0.01 -0.04 1.46 1.49 3d3uA1 LYS 275 HG3 0.12 0.03 0.06 -0.04 1.46 1.63 3d3uA1 LYS 275 HD2 0.05 0.01 0.00 -0.04 1.69 1.72 3d3uA1 LYS 275 HD3 0.03 -0.01 -0.03 -0.04 1.68 1.63 3d3uA1 LYS 275 HE2 0.04 0.03 -0.01 -0.04 2.99 3.00 3d3uA1 LYS 275 HE3 0.05 0.02 -0.04 -0.04 2.99 2.98 3d3uA1 GLU 276 H -0.07 0.04 -0.17 -0.55 8.60 7.86 3d3uA1 GLU 276 HA 0.02 0.15 0.40 -0.75 4.29 4.10 3d3uA1 GLU 276 HB2 -0.03 0.03 0.07 -0.04 2.09 2.12 3d3uA1 GLU 276 HB3 -0.07 -0.12 0.02 -0.04 1.99 1.79 3d3uA1 GLU 276 HG2 -0.07 -0.01 -0.15 -0.04 2.34 2.07 3d3uA1 GLU 276 HG3 0.00 0.05 -0.06 -0.04 2.34 2.29 3d3uA1 LEU 277 H -0.17 -0.03 -0.28 -0.55 8.37 7.34 3d3uA1 LEU 277 HA 0.05 0.04 0.33 -0.75 4.35 4.02 3d3uA1 LEU 277 HB2 -0.30 -0.15 0.08 -0.04 1.64 1.23 3d3uA1 LEU 277 HB3 -0.29 0.12 -0.18 -0.04 1.64 1.25 3d3uA1 LEU 277 HG -0.01 -0.14 -0.13 -0.04 1.64 1.31 3d3uA1 LEU 277 HD13 -0.02 -0.03 -0.27 -0.04 0.93 0.57 3d3uA1 LEU 277 HD23 0.28 0.04 -0.18 -0.04 0.89 0.99 3d3uA1 TYR 278 H -0.41 0.36 -0.23 -0.55 8.29 7.47 3d3uA1 TYR 278 HA 0.09 -0.01 0.16 -0.75 4.56 4.04 3d3uA1 TYR 278 HB2 0.06 0.02 0.17 -0.04 3.06 3.27 3d3uA1 TYR 278 HB3 0.06 0.05 0.07 -0.04 2.98 3.11 3d3uA1 TYR 278 HD2 0.06 -0.05 -0.09 -0.04 7.15 7.03 3d3uA1 TYR 278 HE2 0.07 0.09 -0.15 -0.04 6.85 6.81 3d3uA1 ASP 279 H 0.14 0.60 0.04 -0.55 8.40 8.64 3d3uA1 ASP 279 HA 0.13 0.05 0.42 -0.75 4.63 4.47 3d3uA1 ASP 279 HB2 0.10 0.00 -0.02 -0.04 2.71 2.75 3d3uA1 ASP 279 HB3 0.09 0.01 0.08 -0.04 2.70 2.83 3d3uA1 PHE 280 H 0.25 0.51 -0.30 -0.55 8.34 8.24 3d3uA1 PHE 280 HA 0.04 0.05 0.59 -0.75 4.62 4.55 3d3uA1 PHE 280 HB2 0.03 -0.08 0.06 -0.04 3.15 3.12 3d3uA1 PHE 280 HB3 0.05 0.05 0.16 -0.04 3.06 3.28 3d3uA1 PHE 280 HD2 0.06 -0.02 -0.08 -0.04 7.28 7.19 3d3uA1 PHE 280 HE2 0.01 -0.00 -0.08 -0.04 7.38 7.26 3d3uA1 PHE 280 HZ -0.01 0.03 -0.07 -0.04 7.32 7.24 3d3uA1 VAL 281 H 0.24 0.57 0.00 -0.55 8.24 8.50 3d3uA1 VAL 281 HA -0.11 0.09 0.34 -0.75 4.13 3.70 3d3uA1 VAL 281 HB 0.14 -0.06 -0.07 -0.04 2.12 2.09 3d3uA1 VAL 281 HG13 0.39 0.02 -0.12 -0.04 0.97 1.21 3d3uA1 VAL 281 HG23 0.17 -0.00 -0.22 -0.04 0.95 0.86 3d3uA1 ASN 282 H 0.09 0.31 -0.45 -0.55 8.53 7.93 3d3uA1 ASN 282 HA 0.08 -0.18 0.33 -0.75 4.76 4.24 3d3uA1 ASN 282 HB2 0.10 0.07 0.10 -0.04 2.88 3.10 3d3uA1 ASN 282 HB3 0.06 0.15 0.10 -0.04 2.79 3.06 3d3uA1 ASN 282 HD21 0.05 -0.00 -0.01 -0.04 7.03 7.03 3d3uA1 ASN 282 HD22 0.06 0.01 0.00 -0.04 7.74 7.77 3d3uA1 ASN 283 H 0.11 0.71 0.44 -0.55 8.53 9.24 3d3uA1 ASN 283 HA 0.11 -0.03 0.40 -0.75 4.76 4.48 3d3uA1 ASN 283 HB2 0.02 0.07 -0.52 -0.04 2.88 2.40 3d3uA1 ASN 283 HB3 -0.01 -0.03 0.23 -0.04 2.79 2.95 3d3uA1 ASN 283 HD21 -0.05 -0.02 0.01 -0.04 7.03 6.92 3d3uA1 ASN 283 HD22 0.01 0.02 -0.06 -0.04 7.74 7.67 3d3uA1 ASN 284 H 0.00 0.23 0.04 -0.55 8.53 8.26 3d3uA1 ASN 284 HA -0.07 0.20 0.96 -0.75 4.76 5.10 3d3uA1 ASN 284 HB2 -0.22 0.25 -0.12 -0.04 2.88 2.75 3d3uA1 ASN 284 HB3 -0.19 0.03 -0.05 -0.04 2.79 2.54 3d3uA1 ASN 284 HD21 -0.62 -0.08 -0.07 -0.04 7.03 6.21 3d3uA1 ASN 284 HD22 -1.04 0.28 -0.05 -0.04 7.74 6.89 3d3uA1 PRO 285 HA 0.01 0.02 0.34 -0.51 4.44 4.29 3d3uA1 PRO 285 HB2 -0.00 0.06 -0.02 -0.04 2.28 2.28 3d3uA1 PRO 285 HB3 0.01 0.01 0.07 -0.04 2.02 2.06 3d3uA1 PRO 285 HG2 -0.01 0.04 0.08 -0.04 2.03 2.10 3d3uA1 PRO 285 HG3 -0.00 0.01 0.07 -0.04 2.03 2.06 3d3uA1 PRO 285 HD2 -0.05 0.10 0.22 -0.04 3.68 3.91 3d3uA1 PRO 285 HD3 -0.03 0.28 0.15 -0.04 3.65 4.01 3d3uA1 VAL 286 H -0.04 0.07 -0.44 -0.55 8.24 7.27 3d3uA1 VAL 286 HA 0.02 0.23 0.19 -0.75 4.13 3.81 3d3uA1 VAL 286 HB -0.00 -0.05 0.03 -0.04 2.12 2.06 3d3uA1 VAL 286 HG13 -0.02 -0.03 -0.14 -0.04 0.97 0.74 3d3uA1 VAL 286 HG23 0.03 -0.00 0.17 -0.04 0.95 1.11 3d3uA1 ILE 287 H -0.01 0.46 -0.43 -0.55 8.25 7.72 3d3uA1 ILE 287 HA 0.07 0.19 0.95 -0.75 4.18 4.64 3d3uA1 ILE 287 HB -0.00 0.08 0.06 -0.04 1.89 1.99 3d3uA1 ILE 287 HG12 0.28 -0.08 -0.09 -0.04 1.49 1.56 3d3uA1 ILE 287 HG13 0.07 0.10 -0.07 -0.04 1.21 1.26 3d3uA1 ILE 287 HG23 0.13 -0.05 -0.25 -0.04 0.93 0.71 3d3uA1 ILE 287 HD13 0.04 -0.02 -0.17 -0.04 0.88 0.68 3d3uA1 GLU 288 H 0.09 0.50 0.19 -0.55 8.60 8.83 3d3uA1 GLU 288 HA -0.07 0.06 0.50 -0.75 4.29 4.03 3d3uA1 GLU 288 HB2 0.06 0.04 -0.14 -0.04 2.09 2.02 3d3uA1 GLU 288 HB3 -0.18 -0.05 -0.12 -0.04 1.99 1.60 3d3uA1 GLU 288 HG2 -0.05 -0.18 -0.21 -0.04 2.34 1.86 3d3uA1 GLU 288 HG3 0.01 0.13 -0.98 -0.04 2.34 1.46 3d3uA1 CYS 289 H -0.22 0.74 0.21 -0.55 8.50 8.68 3d3uA1 CYS 289 HA -0.00 0.36 1.08 -0.75 4.58 5.26 3d3uA1 CYS 289 HB2 -0.12 0.08 -0.07 -0.04 2.97 2.82 3d3uA1 CYS 289 HB3 -0.05 -0.11 -0.11 -0.04 2.97 2.66 3d3uA1 TYR 290 H 0.15 0.91 0.48 -0.55 8.29 9.28 3d3uA1 TYR 290 HA -0.03 0.16 0.40 -0.75 4.56 4.34 3d3uA1 TYR 290 HB2 0.17 -0.01 -0.02 -0.04 3.06 3.16 3d3uA1 TYR 290 HB3 0.10 0.01 0.08 -0.04 2.98 3.13 3d3uA1 TYR 290 HD2 -0.14 0.05 -0.10 -0.04 7.15 6.91 3d3uA1 TYR 290 HE2 -0.18 0.04 -0.11 -0.04 6.85 6.55 3d3uA1 PRO 291 HA 0.02 -0.02 0.35 -0.51 4.44 4.28 3d3uA1 PRO 291 HB2 0.06 -0.14 0.01 -0.04 2.28 2.17 3d3uA1 PRO 291 HB3 -0.01 0.06 0.05 -0.04 2.02 2.08 3d3uA1 PRO 291 HG2 0.05 0.05 -0.00 -0.04 2.03 2.09 3d3uA1 PRO 291 HG3 0.00 0.15 0.05 -0.04 2.03 2.19 3d3uA1 PRO 291 HD2 0.17 0.10 0.17 -0.04 3.68 4.08 3d3uA1 PRO 291 HD3 0.04 0.31 0.21 -0.04 3.65 4.17 3d3uA1 VAL 292 H -0.03 0.40 0.26 -0.55 8.24 8.32 3d3uA1 VAL 292 HA -0.00 0.09 0.53 -0.75 4.13 4.00 3d3uA1 VAL 292 HB -0.24 0.03 -0.20 -0.04 2.12 1.66 3d3uA1 VAL 292 HG13 -0.55 -0.00 0.02 -0.04 0.97 0.40 3d3uA1 VAL 292 HG23 -0.20 0.03 -0.09 -0.04 0.95 0.65 3d3uA1 ASP 293 H 0.04 0.16 -0.10 -0.55 8.40 7.95 3d3uA1 ASP 293 HA 0.09 0.29 0.58 -0.75 4.63 4.84 3d3uA1 ASP 293 HB2 0.07 0.06 0.18 -0.04 2.71 2.98 3d3uA1 ASP 293 HB3 0.03 -0.01 0.14 -0.04 2.70 2.82 3d3uA1 TYR 294 H 0.13 -0.22 -1.47 -0.55 8.29 6.19 3d3uA1 TYR 294 HA 0.01 0.19 0.76 -0.75 4.56 4.77 3d3uA1 TYR 294 HB2 0.04 0.05 -0.24 -0.04 3.06 2.87 3d3uA1 TYR 294 HB3 0.05 0.13 -0.06 -0.04 2.98 3.05 3d3uA1 TYR 294 HD2 -0.01 0.01 -0.06 -0.04 7.15 7.05 3d3uA1 TYR 294 HE2 -0.43 0.02 -0.09 -0.04 6.85 6.31 3d3uA1 ILE 295 H 0.15 0.50 0.20 -0.55 8.25 8.55 3d3uA1 ILE 295 HA -0.18 0.13 0.15 -0.75 4.18 3.52 3d3uA1 ILE 295 HB 0.14 0.13 -0.06 -0.04 1.89 2.06 3d3uA1 ILE 295 HG12 0.06 -0.04 -0.21 -0.04 1.49 1.26 3d3uA1 ILE 295 HG13 -0.06 0.02 -0.22 -0.04 1.21 0.91 3d3uA1 ILE 295 HG23 0.06 -0.08 -0.02 -0.04 0.93 0.85 3d3uA1 ILE 295 HD13 -0.17 0.04 -0.23 -0.04 0.88 0.48 3d3uA1 ASN 296 H -0.05 0.22 -0.20 -0.55 8.53 7.96 3d3uA1 ASN 296 HA -0.45 0.17 0.39 -0.75 4.76 4.12 3d3uA1 ASN 296 HB2 -0.01 0.20 0.09 -0.04 2.88 3.13 3d3uA1 ASN 296 HB3 -0.06 -0.13 0.11 -0.04 2.79 2.67 3d3uA1 ASN 296 HD21 0.36 -0.02 0.04 -0.04 7.03 7.36 3d3uA1 ASN 296 HD22 0.17 -0.11 0.09 -0.04 7.74 7.85 3d3uA1 ASN 297 H -0.19 0.49 -0.60 -0.55 8.53 7.69 3d3uA1 ASN 297 HA -0.51 0.12 0.57 -0.75 4.76 4.19 3d3uA1 ASN 297 HB2 -0.03 0.06 -0.12 -0.04 2.88 2.75 3d3uA1 ASN 297 HB3 -0.15 0.04 0.15 -0.04 2.79 2.79 3d3uA1 ASN 297 HD21 0.05 0.00 -0.00 -0.04 7.03 7.04 3d3uA1 ASN 297 HD22 0.13 0.07 -0.04 -0.04 7.74 7.86 3d3uA1 PRO 298 HA -0.25 0.05 0.28 -0.51 4.44 4.01 3d3uA1 PRO 298 HB2 -0.15 0.02 -0.04 -0.04 2.28 2.06 3d3uA1 PRO 298 HB3 -0.16 0.06 -0.11 -0.04 2.02 1.77 3d3uA1 PRO 298 HG2 -0.25 0.03 0.09 -0.04 2.03 1.85 3d3uA1 PRO 298 HG3 -0.31 0.14 0.19 -0.04 2.03 2.00 3d3uA1 PRO 298 HD2 -0.37 0.05 0.20 -0.04 3.68 3.53 3d3uA1 PRO 298 HD3 -0.79 0.27 0.39 -0.04 3.65 3.47 3d3uA1 ASP 299 H -0.15 0.05 -0.38 -0.55 8.40 7.37 3d3uA1 ASP 299 HA -0.09 0.13 0.44 -0.75 4.63 4.36 3d3uA1 ASP 299 HB2 -0.08 -0.07 0.02 -0.04 2.71 2.55 3d3uA1 ASP 299 HB3 -0.07 0.05 -0.14 -0.04 2.70 2.50 3d3uA1 VAL 300 H -0.17 0.12 -0.12 -0.55 8.24 7.52 3d3uA1 VAL 300 HA -0.15 0.07 0.61 -0.75 4.13 3.90 3d3uA1 VAL 300 HB -0.37 0.15 -0.00 -0.04 2.12 1.87 3d3uA1 VAL 300 HG13 -0.47 -0.02 -0.16 -0.04 0.97 0.28 3d3uA1 VAL 300 HG23 -0.31 -0.06 0.02 -0.04 0.95 0.56 3d3uA1 ILE 301 H -0.24 0.53 -0.08 -0.55 8.25 7.91 3d3uA1 ILE 301 HA -0.37 0.02 0.39 -0.75 4.18 3.47 3d3uA1 ILE 301 HB -0.23 -0.05 -0.01 -0.04 1.89 1.57 3d3uA1 ILE 301 HG12 -0.23 -0.00 -0.04 -0.04 1.49 1.18 3d3uA1 ILE 301 HG13 -0.27 0.17 -0.05 -0.04 1.21 1.02 3d3uA1 ILE 301 HG23 -0.04 0.03 -0.33 -0.04 0.93 0.55 3d3uA1 ILE 301 HD13 -0.84 -0.08 -0.36 -0.04 0.88 -0.44 3d3uA1 GLY 302 H -0.15 0.43 -0.51 -0.55 8.43 7.65 3d3uA1 GLY 302 HA2 -0.08 0.08 0.19 -0.51 4.01 3.69 3d3uA1 GLY 302 HA3 -0.09 0.02 0.19 -0.51 4.01 3.63 3d3uA1 LYS 303 H -0.13 0.37 -0.33 -0.55 8.42 7.78 3d3uA1 LYS 303 HA -0.07 -0.03 0.34 -0.75 4.32 3.81 3d3uA1 LYS 303 HB2 -0.11 0.00 -0.03 -0.04 1.87 1.68 3d3uA1 LYS 303 HB3 -0.07 -0.08 0.11 -0.04 1.79 1.70 3d3uA1 LYS 303 HG2 -0.10 0.26 0.24 -0.04 1.46 1.82 3d3uA1 LYS 303 HG3 -0.09 -0.12 0.08 -0.04 1.46 1.29 3d3uA1 LYS 303 HD2 -0.05 -0.04 0.04 -0.04 1.69 1.60 3d3uA1 LYS 303 HD3 -0.05 0.03 0.02 -0.04 1.68 1.63 3d3uA1 LYS 303 HE2 -0.03 -0.05 -0.04 -0.04 2.99 2.83 3d3uA1 LYS 303 HE3 -0.04 -0.03 -0.03 -0.04 2.99 2.85 3d3uA1 ASN 304 H -0.15 0.52 -0.43 -0.55 8.53 7.92 3d3uA1 ASN 304 HA -0.07 -0.08 0.76 -0.75 4.76 4.61 3d3uA1 ASN 304 HB2 -0.24 0.21 0.15 -0.04 2.88 2.96 3d3uA1 ASN 304 HB3 -0.09 -0.00 -0.02 -0.04 2.79 2.64 3d3uA1 ASN 304 HD21 0.04 0.04 -0.03 -0.04 7.03 7.04 3d3uA1 ASN 304 HD22 -0.68 0.03 -0.02 -0.04 7.74 7.03 3d3uA1 ASP 305 H -0.03 0.01 0.18 -0.55 8.40 8.02 3d3uA1 ASP 305 HA -0.02 0.09 0.40 -0.75 4.63 4.34 3d3uA1 ASP 305 HB2 -0.01 -0.03 0.11 -0.04 2.71 2.74 3d3uA1 ASP 305 HB3 -0.01 0.11 0.09 -0.04 2.70 2.86 3d3uA1 ARG 306 H -0.00 0.50 -0.06 -0.55 8.46 8.34 3d3uA1 ARG 306 HA 0.01 0.40 0.14 -0.75 4.34 4.14 3d3uA1 ARG 306 HB2 0.01 0.17 0.10 -0.04 1.90 2.13 3d3uA1 ARG 306 HB3 0.01 -0.10 0.12 -0.04 1.80 1.80 3d3uA1 ARG 306 HG2 0.01 -0.01 -0.00 -0.04 1.67 1.62 3d3uA1 ARG 306 HG3 0.00 0.01 -0.11 -0.04 1.67 1.53 3d3uA1 ARG 306 HD2 0.00 0.02 -0.17 -0.04 3.22 3.04 3d3uA1 ARG 306 HD3 0.01 0.04 -0.14 -0.04 3.22 3.10 3d3uA1 MET 307 H 0.00 0.12 -0.21 -0.55 8.47 7.84 3d3uA1 MET 307 HA 0.01 0.22 0.68 -0.75 4.52 4.68 3d3uA1 MET 307 HB2 -0.02 0.24 0.03 -0.04 2.15 2.36 3d3uA1 MET 307 HB3 0.01 -0.04 0.19 -0.04 2.03 2.15 3d3uA1 MET 307 HG2 0.08 -0.06 -0.14 -0.04 2.63 2.47 3d3uA1 MET 307 HG3 0.07 -0.12 -0.42 -0.04 2.56 2.05 3d3uA1 MET 307 HE3 -0.15 0.03 0.02 -0.04 2.10 1.96 3d3uA1 VAL 308 H 0.01 0.32 0.07 -0.55 8.24 8.10 3d3uA1 VAL 308 HA 0.04 0.35 1.14 -0.75 4.13 4.90 3d3uA1 VAL 308 HB 0.03 0.02 -0.06 -0.04 2.12 2.06 3d3uA1 VAL 308 HG13 -0.00 0.02 -0.24 -0.04 0.97 0.71 3d3uA1 VAL 308 HG23 -0.01 -0.03 -0.28 -0.04 0.95 0.59 3d3uA1 SER 309 H 0.05 0.42 0.30 -0.55 8.46 8.68 3d3uA1 SER 309 HA -0.08 0.09 0.68 -0.75 4.49 4.42 3d3uA1 SER 309 HB2 0.02 -0.08 -0.06 -0.04 3.95 3.79 3d3uA1 SER 309 HB3 0.05 -0.00 0.04 -0.04 3.93 3.98 3d3uA1 ILE 310 H -0.07 1.05 0.52 -0.55 8.25 9.21 3d3uA1 ILE 310 HA 0.02 0.36 1.14 -0.75 4.18 4.94 3d3uA1 ILE 310 HB -0.02 -0.12 0.17 -0.04 1.89 1.87 3d3uA1 ILE 310 HG12 -0.01 0.04 -0.20 -0.04 1.49 1.27 3d3uA1 ILE 310 HG13 -0.03 0.05 -0.41 -0.04 1.21 0.78 3d3uA1 ILE 310 HG23 0.00 -0.02 -0.23 -0.04 0.93 0.64 3d3uA1 ILE 310 HD13 -0.04 -0.02 -0.14 -0.04 0.88 0.63 3d3uA1 ASN 311 H 0.06 0.64 0.37 -0.55 8.53 9.05 3d3uA1 ASN 311 HA 0.05 0.08 0.87 -0.75 4.76 5.01 3d3uA1 ASN 311 HB2 0.09 0.04 -0.02 -0.04 2.88 2.95 3d3uA1 ASN 311 HB3 0.08 -0.09 0.10 -0.04 2.79 2.84 3d3uA1 ASN 311 HD21 0.11 -0.01 -0.12 -0.04 7.03 6.97 3d3uA1 ASN 311 HD22 0.09 0.02 -0.06 -0.04 7.74 7.76 3d3uA1 SER 312 H 0.08 0.19 0.14 -0.55 8.46 8.33 3d3uA1 SER 312 HA 0.21 0.20 1.05 -0.75 4.49 5.19 3d3uA1 SER 312 HB2 0.10 0.09 -0.06 -0.04 3.95 4.05 3d3uA1 SER 312 HB3 0.08 -0.15 0.15 -0.04 3.93 3.97 3d3uA1 CYS 313 H 0.18 0.18 0.07 -0.55 8.50 8.37 3d3uA1 CYS 313 HA 0.00 0.11 0.74 -0.75 4.58 4.68 3d3uA1 CYS 313 HB2 -0.07 0.06 -0.04 -0.04 2.97 2.87 3d3uA1 CYS 313 HB3 -0.12 -0.09 0.09 -0.04 2.97 2.81 3d3uA1 LEU 314 H -0.10 0.09 0.20 -0.55 8.37 8.02 3d3uA1 LEU 314 HA -0.10 0.17 0.53 -0.75 4.35 4.20 3d3uA1 LEU 314 HB2 -0.04 -0.01 0.12 -0.04 1.64 1.67 3d3uA1 LEU 314 HB3 -0.05 0.01 0.09 -0.04 1.64 1.65 3d3uA1 LEU 314 HG -0.01 0.00 0.02 -0.04 1.64 1.61 3d3uA1 LEU 314 HD13 0.00 0.00 0.01 -0.04 0.93 0.90 3d3uA1 LEU 314 HD23 0.01 0.01 -0.11 -0.04 0.89 0.76 3d3uA1 GLU 315 H -0.21 0.15 0.15 -0.55 8.60 8.14 3d3uA1 GLU 315 HA -0.26 0.30 0.67 -0.75 4.29 4.24 3d3uA1 GLU 315 HB2 -0.10 0.11 0.09 -0.04 2.09 2.15 3d3uA1 GLU 315 HB3 -0.10 -0.14 -0.33 -0.04 1.99 1.39 3d3uA1 GLU 315 HG2 -0.07 -0.11 -0.26 -0.04 2.34 1.86 3d3uA1 GLU 315 HG3 -0.08 0.13 -0.10 -0.04 2.34 2.25 3d3uA1 MET 316 H -0.13 0.68 0.32 -0.55 8.47 8.79 3d3uA1 MET 316 HA -0.06 0.27 0.76 -0.75 4.52 4.74 3d3uA1 MET 316 HB2 -0.08 -0.01 -0.21 -0.04 2.15 1.81 3d3uA1 MET 316 HB3 0.00 0.07 -0.07 -0.04 2.03 1.99 3d3uA1 MET 316 HG2 0.11 0.09 -0.21 -0.04 2.63 2.57 3d3uA1 MET 316 HG3 0.04 -0.51 0.17 -0.04 2.56 2.22 3d3uA1 MET 316 HE3 0.12 0.03 -0.15 -0.04 2.10 2.06 3d3uA1 ASP 317 H 0.01 0.01 0.26 -0.55 8.40 8.13 3d3uA1 ASP 317 HA 0.00 0.40 1.16 -0.75 4.63 5.44 3d3uA1 ASP 317 HB2 0.00 0.26 -0.10 -0.04 2.71 2.83 3d3uA1 ASP 317 HB3 -0.01 -0.09 -0.19 -0.04 2.70 2.37 3d3uA1 LEU 318 H 0.02 0.45 0.17 -0.55 8.37 8.45 3d3uA1 LEU 318 HA 0.04 0.11 0.25 -0.75 4.35 3.99 3d3uA1 LEU 318 HB2 0.03 0.05 0.14 -0.04 1.64 1.81 3d3uA1 LEU 318 HB3 0.04 0.00 0.17 -0.04 1.64 1.81 3d3uA1 LEU 318 HG 0.02 -0.08 -0.29 -0.04 1.64 1.25 3d3uA1 LEU 318 HD13 0.03 0.01 -0.02 -0.04 0.93 0.91 3d3uA1 LEU 318 HD23 0.03 0.02 -0.12 -0.04 0.89 0.78 3d3uA1 MET 319 H 0.03 -0.04 -0.92 -0.55 8.47 7.00 3d3uA1 MET 319 HA 0.03 0.21 0.69 -0.75 4.52 4.70 3d3uA1 MET 319 HB2 0.03 0.04 -0.18 -0.04 2.15 1.99 3d3uA1 MET 319 HB3 0.02 -0.08 -0.13 -0.04 2.03 1.80 3d3uA1 MET 319 HG2 0.02 -0.07 -0.07 -0.04 2.63 2.47 3d3uA1 MET 319 HG3 0.03 0.03 0.09 -0.04 2.56 2.66 3d3uA1 MET 319 HE3 0.02 0.00 -0.03 -0.04 2.10 2.04 3d3uA1 GLY 320 H 0.03 -0.01 0.14 -0.55 8.43 8.04 3d3uA1 GLY 320 HA2 0.05 0.06 0.20 -0.51 4.01 3.81 3d3uA1 GLY 320 HA3 0.03 0.28 0.95 -0.51 4.01 4.76 3d3uA1 GLN 321 H 0.03 -0.09 0.21 -0.55 8.47 8.07 3d3uA1 GLN 321 HA 0.02 0.36 0.86 -0.75 4.36 4.85 3d3uA1 GLN 321 HB2 0.01 -0.09 0.04 -0.04 2.15 2.07 3d3uA1 GLN 321 HB3 0.01 0.13 -0.12 -0.04 2.02 2.00 3d3uA1 GLN 321 HG2 0.02 0.16 -0.43 -0.04 2.40 2.11 3d3uA1 GLN 321 HG3 0.02 -0.11 -0.58 -0.04 2.39 1.68 3d3uA1 GLN 321 HE21 0.01 0.05 -0.06 -0.04 6.97 6.93 3d3uA1 GLN 321 HE22 0.01 -0.05 -0.08 -0.04 7.69 7.53 3d3uA1 ALA 322 H 0.01 0.36 0.09 -0.55 8.40 8.32 3d3uA1 ALA 322 HA -0.04 0.36 0.54 -0.75 4.34 4.45 3d3uA1 ALA 322 HB3 0.01 0.00 0.09 -0.04 1.41 1.46 3d3uA1 GLY 337 HA2 0.32 -0.09 0.30 -0.51 4.01 4.03 3d3uA1 GLY 337 HA3 0.38 0.04 0.20 -0.51 4.01 4.11 3d3uA1 GLN 338 H 0.17 0.28 0.19 -0.55 8.47 8.55 3d3uA1 GLN 338 HA 0.17 0.03 0.49 -0.75 4.36 4.30 3d3uA1 GLN 338 HB2 0.11 0.06 0.23 -0.04 2.15 2.50 3d3uA1 GLN 338 HB3 0.10 -0.00 0.06 -0.04 2.02 2.14 3d3uA1 GLN 338 HG2 0.12 -0.06 0.17 -0.04 2.40 2.59 3d3uA1 GLN 338 HG3 0.08 0.08 0.19 -0.04 2.39 2.71 3d3uA1 GLN 338 HE21 0.07 0.10 0.10 -0.04 6.97 7.20 3d3uA1 GLN 338 HE22 0.08 -0.03 0.10 -0.04 7.69 7.80 3d3uA1 VAL 339 H 0.16 0.15 -0.29 -0.55 8.24 7.72 3d3uA1 VAL 339 HA 0.09 0.16 0.50 -0.75 4.13 4.13 3d3uA1 VAL 339 HB 0.13 0.04 -0.16 -0.04 2.12 2.09 3d3uA1 VAL 339 HG13 0.31 0.00 0.00 -0.04 0.97 1.24 3d3uA1 VAL 339 HG23 0.07 0.02 -0.11 -0.04 0.95 0.90 3d3uA1 ASP 340 H 0.11 0.04 -0.07 -0.55 8.40 7.93 3d3uA1 ASP 340 HA -0.18 0.07 0.50 -0.75 4.63 4.26 3d3uA1 ASP 340 HB2 -0.00 0.08 0.23 -0.04 2.71 2.98 3d3uA1 ASP 340 HB3 -0.31 0.31 0.12 -0.04 2.70 2.78 3d3uA1 PHE 341 H 0.20 0.44 -0.17 -0.55 8.34 8.26 3d3uA1 PHE 341 HA -0.01 0.08 0.41 -0.75 4.62 4.35 3d3uA1 PHE 341 HB2 0.06 0.08 0.04 -0.04 3.15 3.29 3d3uA1 PHE 341 HB3 0.04 0.01 -0.04 -0.04 3.06 3.03 3d3uA1 PHE 341 HD2 0.06 0.05 -0.03 -0.04 7.28 7.32 3d3uA1 PHE 341 HE2 0.14 0.01 -0.04 -0.04 7.38 7.44 3d3uA1 PHE 341 HZ 0.15 0.06 -0.26 -0.04 7.32 7.22 3d3uA1 LEU 342 H 0.14 0.22 -0.23 -0.55 8.37 7.95 3d3uA1 LEU 342 HA 0.08 0.02 0.50 -0.75 4.35 4.20 3d3uA1 LEU 342 HB2 0.06 0.00 0.19 -0.04 1.64 1.85 3d3uA1 LEU 342 HB3 0.03 0.09 -0.11 -0.04 1.64 1.61 3d3uA1 LEU 342 HG 0.05 0.04 -0.12 -0.04 1.64 1.57 3d3uA1 LEU 342 HD13 0.09 0.00 -0.05 -0.04 0.93 0.94 3d3uA1 LEU 342 HD23 0.05 -0.01 -0.09 -0.04 0.89 0.79 3d3uA1 ARG 343 H -0.01 0.46 -0.18 -0.55 8.46 8.17 3d3uA1 ARG 343 HA -0.03 0.08 0.35 -0.75 4.34 3.99 3d3uA1 ARG 343 HB2 -0.12 0.19 0.23 -0.04 1.90 2.16 3d3uA1 ARG 343 HB3 -0.10 -0.05 -0.01 -0.04 1.80 1.60 3d3uA1 ARG 343 HG2 -0.05 0.02 0.03 -0.04 1.67 1.63 3d3uA1 ARG 343 HG3 -0.08 0.09 0.04 -0.04 1.67 1.68 3d3uA1 ARG 343 HD2 -0.17 -0.04 -0.02 -0.04 3.22 2.95 3d3uA1 ARG 343 HD3 -0.19 -0.04 0.02 -0.04 3.22 2.97 3d3uA1 GLY 344 H -0.08 0.45 -0.03 -0.55 8.43 8.22 3d3uA1 GLY 344 HA2 -0.10 0.12 0.45 -0.51 4.01 3.96 3d3uA1 GLY 344 HA3 -0.15 -0.01 0.29 -0.51 4.01 3.64 3d3uA1 ALA 345 H 0.05 0.62 -0.19 -0.55 8.40 8.34 3d3uA1 ALA 345 HA 0.04 0.06 0.52 -0.75 4.34 4.20 3d3uA1 ALA 345 HB3 0.08 0.02 0.09 -0.04 1.41 1.56 3d3uA1 LYS 346 H -0.00 0.21 -0.64 -0.55 8.42 7.43 3d3uA1 LYS 346 HA 0.00 0.08 0.32 -0.75 4.32 3.97 3d3uA1 LYS 346 HB2 -0.01 0.04 0.12 -0.04 1.87 1.98 3d3uA1 LYS 346 HB3 -0.01 -0.09 0.13 -0.04 1.79 1.78 3d3uA1 LYS 346 HG2 0.01 -0.12 -0.16 -0.04 1.46 1.16 3d3uA1 LYS 346 HG3 0.01 0.12 0.02 -0.04 1.46 1.57 3d3uA1 LYS 346 HD2 -0.01 -0.10 0.02 -0.04 1.69 1.56 3d3uA1 LYS 346 HD3 -0.01 0.02 -0.03 -0.04 1.68 1.62 3d3uA1 LYS 346 HE2 -0.01 0.07 0.03 -0.04 2.99 3.04 3d3uA1 LYS 346 HE3 -0.01 -0.06 -0.02 -0.04 2.99 2.85 3d3uA1 ARG 347 H -0.03 0.26 -0.51 -0.55 8.46 7.63 3d3uA1 ARG 347 HA -0.02 0.10 0.84 -0.75 4.34 4.51 3d3uA1 ARG 347 HB2 -0.06 0.14 0.11 -0.04 1.90 2.05 3d3uA1 ARG 347 HB3 -0.05 -0.04 -0.06 -0.04 1.80 1.61 3d3uA1 ARG 347 HG2 -0.04 -0.08 -0.02 -0.04 1.67 1.48 3d3uA1 ARG 347 HG3 -0.04 -0.01 -0.05 -0.04 1.67 1.54 3d3uA1 ARG 347 HD2 -0.06 0.23 -0.10 -0.04 3.22 3.25 3d3uA1 ARG 347 HD3 -0.08 0.07 -0.17 -0.04 3.22 3.00 3d3uA1 SER 348 H -0.02 0.22 -0.04 -0.55 8.46 8.07 3d3uA1 SER 348 HA -0.03 0.25 0.72 -0.75 4.49 4.68 3d3uA1 SER 348 HB2 -0.04 0.18 -0.11 -0.04 3.95 3.93 3d3uA1 SER 348 HB3 -0.03 -0.01 0.17 -0.04 3.93 4.02 3d3uA1 LYS 349 H -0.02 0.16 0.13 -0.55 8.42 8.14 3d3uA1 LYS 349 HA -0.01 0.07 0.61 -0.75 4.32 4.24 3d3uA1 LYS 349 HB2 -0.01 -0.03 0.11 -0.04 1.87 1.91 3d3uA1 LYS 349 HB3 -0.01 0.05 0.15 -0.04 1.79 1.94 3d3uA1 LYS 349 HG2 -0.01 -0.00 0.13 -0.04 1.46 1.54 3d3uA1 LYS 349 HG3 -0.00 0.00 -0.04 -0.04 1.46 1.37 3d3uA1 LYS 349 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.65 3d3uA1 LYS 349 HD3 -0.01 -0.02 0.03 -0.04 1.68 1.64 3d3uA1 LYS 349 HE2 -0.01 0.05 0.07 -0.04 2.99 3.05 3d3uA1 LYS 349 HE3 -0.01 0.02 0.06 -0.04 2.99 3.01 3d3uA1 GLY 350 H 0.00 0.13 0.24 -0.55 8.43 8.25 3d3uA1 GLY 350 HA2 0.02 0.01 0.36 -0.51 4.01 3.88 3d3uA1 GLY 350 HA3 0.01 0.05 0.73 -0.51 4.01 4.30 3d3uA1 GLY 351 H 0.01 0.29 0.12 -0.55 8.43 8.31 3d3uA1 GLY 351 HA2 0.02 0.05 0.61 -0.51 4.01 4.19 3d3uA1 GLY 351 HA3 0.02 0.23 0.43 -0.51 4.01 4.18 3d3uA1 ILE 352 H 0.05 0.39 0.35 -0.55 8.25 8.48 3d3uA1 ILE 352 HA 0.05 0.14 0.56 -0.75 4.18 4.18 3d3uA1 ILE 352 HB 0.24 -0.13 0.05 -0.04 1.89 2.00 3d3uA1 ILE 352 HG12 0.07 0.09 -0.18 -0.04 1.49 1.44 3d3uA1 ILE 352 HG13 0.08 -0.10 -0.19 -0.04 1.21 0.96 3d3uA1 ILE 352 HG23 0.18 0.02 -0.10 -0.04 0.93 1.00 3d3uA1 ILE 352 HD13 0.10 -0.01 -0.17 -0.04 0.88 0.76 3d3uA1 SER 353 H 0.08 0.16 0.24 -0.55 8.46 8.39 3d3uA1 SER 353 HA 0.07 0.22 0.93 -0.75 4.49 4.96 3d3uA1 SER 353 HB2 0.07 -0.03 0.10 -0.04 3.95 4.05 3d3uA1 SER 353 HB3 0.06 0.16 -0.02 -0.04 3.93 4.09 3d3uA1 ILE 354 H 0.07 0.68 0.30 -0.55 8.25 8.75 3d3uA1 ILE 354 HA 0.13 0.22 0.93 -0.75 4.18 4.70 3d3uA1 ILE 354 HB 0.03 -0.02 0.06 -0.04 1.89 1.93 3d3uA1 ILE 354 HG12 0.08 0.01 -0.17 -0.04 1.49 1.38 3d3uA1 ILE 354 HG13 0.12 -0.10 -0.39 -0.04 1.21 0.79 3d3uA1 ILE 354 HG23 0.02 -0.02 -0.35 -0.04 0.93 0.53 3d3uA1 ILE 354 HD13 -0.03 0.02 -0.18 -0.04 0.88 0.64 3d3uA1 MET 355 H 0.09 0.58 0.27 -0.55 8.47 8.86 3d3uA1 MET 355 HA 0.13 0.24 0.88 -0.75 4.52 5.02 3d3uA1 MET 355 HB2 0.15 0.03 0.08 -0.04 2.15 2.38 3d3uA1 MET 355 HB3 0.30 -0.02 0.12 -0.04 2.03 2.38 3d3uA1 MET 355 HG2 0.34 -0.06 -0.08 -0.04 2.63 2.79 3d3uA1 MET 355 HG3 0.20 0.03 -0.08 -0.04 2.56 2.66 3d3uA1 MET 355 HE3 0.08 -0.01 -0.12 -0.04 2.10 2.02 3d3uA1 ALA 356 H 0.07 0.55 0.22 -0.55 8.40 8.70 3d3uA1 ALA 356 HA -0.25 0.29 1.09 -0.75 4.34 4.72 3d3uA1 ALA 356 HB3 -0.04 -0.03 -0.10 -0.04 1.41 1.20 3d3uA1 PHE 357 H -0.63 0.64 0.29 -0.55 8.34 8.09 3d3uA1 PHE 357 HA 0.03 -0.00 0.41 -0.75 4.62 4.30 3d3uA1 PHE 357 HB2 0.04 0.09 0.02 -0.04 3.15 3.25 3d3uA1 PHE 357 HB3 0.03 0.09 0.09 -0.04 3.06 3.23 3d3uA1 PHE 357 HD2 0.05 0.01 -0.54 -0.04 7.28 6.76 3d3uA1 PHE 357 HE2 0.05 -0.04 -0.30 -0.04 7.38 7.05 3d3uA1 PHE 357 HZ 0.04 -0.01 -0.26 -0.04 7.32 7.06 3d3uA1 PRO 358 HA 0.08 -0.06 0.52 -0.51 4.44 4.47 3d3uA1 PRO 358 HB2 0.11 0.15 0.14 -0.04 2.28 2.65 3d3uA1 PRO 358 HB3 0.07 -0.07 0.11 -0.04 2.02 2.10 3d3uA1 PRO 358 HG2 0.09 0.06 0.12 -0.04 2.03 2.25 3d3uA1 PRO 358 HG3 0.08 -0.03 0.06 -0.04 2.03 2.09 3d3uA1 PRO 358 HD2 0.21 0.22 0.21 -0.04 3.68 4.27 3d3uA1 PRO 358 HD3 0.19 0.13 0.24 -0.04 3.65 4.17 3d3uA1 SER 359 H 0.17 0.05 0.23 -0.55 8.46 8.36 3d3uA1 SER 359 HA 0.31 0.16 0.27 -0.75 4.49 4.48 3d3uA1 SER 359 HB2 0.30 -0.18 0.21 -0.04 3.95 4.25 3d3uA1 SER 359 HB3 0.29 0.21 0.16 -0.04 3.93 4.54 3d3uA1 THR 360 H 0.16 -0.03 -0.39 -0.55 8.28 7.47 3d3uA1 THR 360 HA 0.15 0.19 0.87 -0.75 4.39 4.85 3d3uA1 THR 360 HB 0.09 -0.15 0.19 -0.04 4.32 4.41 3d3uA1 THR 360 HG23 0.13 -0.01 -0.26 -0.04 1.22 1.04 3d3uA1 ALA 361 H 0.08 0.48 0.35 -0.55 8.40 8.77 3d3uA1 ALA 361 HA 0.04 0.08 0.63 -0.75 4.34 4.34 3d3uA1 ALA 361 HB3 0.03 0.04 0.01 -0.04 1.41 1.45 3d3uA1 LYS 362 H 0.02 0.20 0.16 -0.55 8.42 8.24 3d3uA1 LYS 362 HA 0.01 0.07 0.37 -0.75 4.32 4.02 3d3uA1 LYS 362 HB2 0.02 0.04 0.00 -0.04 1.87 1.88 3d3uA1 LYS 362 HB3 0.02 0.06 -0.02 -0.04 1.79 1.82 3d3uA1 LYS 362 HG2 0.01 0.02 0.11 -0.04 1.46 1.56 3d3uA1 LYS 362 HG3 0.01 0.02 0.06 -0.04 1.46 1.51 3d3uA1 LYS 362 HD2 0.02 0.01 -0.00 -0.04 1.69 1.67 3d3uA1 LYS 362 HD3 0.02 0.01 0.06 -0.04 1.68 1.72 3d3uA1 LYS 362 HE2 0.01 0.00 0.01 -0.04 2.99 2.97 3d3uA1 LYS 362 HE3 0.01 0.01 0.00 -0.04 2.99 2.97 3d3uA1 LYS 363 H 0.01 0.07 -0.06 -0.55 8.42 7.89 3d3uA1 LYS 363 HA 0.00 -0.02 0.23 -0.75 4.32 3.78 3d3uA1 LYS 363 HB2 0.00 -0.04 0.03 -0.04 1.87 1.82 3d3uA1 LYS 363 HB3 0.00 0.15 0.10 -0.04 1.79 1.99 3d3uA1 LYS 363 HG2 -0.01 0.01 0.08 -0.04 1.46 1.49 3d3uA1 LYS 363 HG3 -0.00 -0.03 0.05 -0.04 1.46 1.44 3d3uA1 LYS 363 HD2 -0.00 0.01 0.04 -0.04 1.69 1.69 3d3uA1 LYS 363 HD3 -0.01 0.04 0.09 -0.04 1.68 1.75 3d3uA1 LYS 363 HE2 -0.00 0.01 0.02 -0.04 2.99 2.97 3d3uA1 LYS 363 HE3 -0.00 -0.03 0.02 -0.04 2.99 2.94 3d3uA1 GLY 364 H 0.01 0.07 -0.39 -0.55 8.43 7.57 3d3uA1 GLY 364 HA2 -0.07 -0.07 0.22 -0.51 4.01 3.57 3d3uA1 GLY 364 HA3 -0.15 0.12 0.32 -0.51 4.01 3.79 3d3uA1 THR 365 H 0.03 0.33 -0.29 -0.55 8.28 7.80 3d3uA1 THR 365 HA 0.07 0.11 0.62 -0.75 4.39 4.43 3d3uA1 THR 365 HB 0.06 -0.05 -0.08 -0.04 4.32 4.21 3d3uA1 THR 365 HG23 0.03 -0.01 0.06 -0.04 1.22 1.26 3d3uA1 GLU 366 H 0.11 0.24 0.01 -0.55 8.60 8.41 3d3uA1 GLU 366 HA 0.04 0.21 0.99 -0.75 4.29 4.78 3d3uA1 GLU 366 HB2 0.03 -0.12 -0.04 -0.04 2.09 1.92 3d3uA1 GLU 366 HB3 -0.01 0.09 -0.07 -0.04 1.99 1.96 3d3uA1 GLU 366 HG2 0.05 -0.20 -0.35 -0.04 2.34 1.79 3d3uA1 GLU 366 HG3 0.02 -0.04 -0.18 -0.04 2.34 2.10 3d3uA1 SER 367 H -0.40 0.22 0.14 -0.55 8.46 7.87 3d3uA1 SER 367 HA 0.16 0.18 0.73 -0.75 4.49 4.80 3d3uA1 SER 367 HB2 -1.46 -0.02 0.17 -0.04 3.95 2.60 3d3uA1 SER 367 HB3 -0.43 0.04 0.15 -0.04 3.93 3.65 3d3uA1 ARG 368 H 0.11 0.43 0.10 -0.55 8.46 8.55 3d3uA1 ARG 368 HA -0.05 0.11 0.65 -0.75 4.34 4.29 3d3uA1 ARG 368 HB2 0.16 0.05 -0.09 -0.04 1.90 1.98 3d3uA1 ARG 368 HB3 -0.24 -0.08 -0.03 -0.04 1.80 1.41 3d3uA1 ARG 368 HG2 -0.05 0.15 0.03 -0.04 1.67 1.76 3d3uA1 ARG 368 HG3 0.05 -0.12 -0.22 -0.04 1.67 1.33 3d3uA1 ARG 368 HD2 0.21 0.47 0.05 -0.04 3.22 3.90 3d3uA1 ARG 368 HD3 -0.02 -0.02 -0.02 -0.04 3.22 3.12 3d3uA1 ILE 369 H 0.05 0.03 -0.37 -0.55 8.25 7.41 3d3uA1 ILE 369 HA 0.03 0.28 0.69 -0.75 4.18 4.43 3d3uA1 ILE 369 HB 0.11 -0.08 0.03 -0.04 1.89 1.91 3d3uA1 ILE 369 HG12 0.20 0.04 -0.24 -0.04 1.49 1.46 3d3uA1 ILE 369 HG13 0.27 -0.02 -0.50 -0.04 1.21 0.92 3d3uA1 ILE 369 HG23 0.06 0.00 -0.37 -0.04 0.93 0.59 3d3uA1 ILE 369 HD13 0.22 0.00 -0.23 -0.04 0.88 0.83 3d3uA1 VAL 370 H -0.02 0.78 0.22 -0.55 8.24 8.66 3d3uA1 VAL 370 HA -0.05 0.28 1.04 -0.75 4.13 4.65 3d3uA1 VAL 370 HB -0.05 0.04 -0.04 -0.04 2.12 2.03 3d3uA1 VAL 370 HG13 -0.10 0.02 -0.11 -0.04 0.97 0.73 3d3uA1 VAL 370 HG23 -0.05 -0.04 -0.16 -0.04 0.95 0.66 3d3uA1 PRO 371 HA 0.01 0.01 0.51 -0.51 4.44 4.46 3d3uA1 PRO 371 HB2 -0.00 0.06 0.01 -0.04 2.28 2.31 3d3uA1 PRO 371 HB3 0.01 0.07 0.10 -0.04 2.02 2.15 3d3uA1 PRO 371 HG2 -0.02 0.05 0.11 -0.04 2.03 2.13 3d3uA1 PRO 371 HG3 -0.01 0.07 0.07 -0.04 2.03 2.12 3d3uA1 PRO 371 HD2 -0.05 0.13 0.23 -0.04 3.68 3.95 3d3uA1 PRO 371 HD3 -0.03 0.16 0.15 -0.04 3.65 3.89 3d3uA1 ILE 372 H -0.02 0.30 -0.31 -0.55 8.25 7.67 3d3uA1 ILE 372 HA -0.01 0.10 0.51 -0.75 4.18 4.03 3d3uA1 ILE 372 HB -0.01 0.04 -0.19 -0.04 1.89 1.69 3d3uA1 ILE 372 HG12 -0.01 0.00 -0.06 -0.04 1.49 1.39 3d3uA1 ILE 372 HG13 -0.01 -0.02 -0.12 -0.04 1.21 1.02 3d3uA1 ILE 372 HG23 -0.02 -0.01 0.01 -0.04 0.93 0.88 3d3uA1 ILE 372 HD13 -0.01 0.04 -0.09 -0.04 0.88 0.77 3d3uA1 LEU 373 H -0.01 0.16 0.07 -0.55 8.37 8.05 3d3uA1 LEU 373 HA -0.03 0.08 0.53 -0.75 4.35 4.17 3d3uA1 LEU 373 HB2 -0.02 0.04 -0.02 -0.04 1.64 1.60 3d3uA1 LEU 373 HB3 -0.03 -0.05 -0.11 -0.04 1.64 1.41 3d3uA1 LEU 373 HG -0.02 -0.02 -0.18 -0.04 1.64 1.38 3d3uA1 LEU 373 HD13 -0.01 0.02 -0.10 -0.04 0.93 0.80 3d3uA1 LEU 373 HD23 -0.03 0.13 -0.14 -0.04 0.89 0.80 3d3uA1 LYS 374 H -0.03 0.16 -0.01 -0.55 8.42 7.99 3d3uA1 LYS 374 HA -0.02 0.19 0.45 -0.75 4.32 4.19 3d3uA1 LYS 374 HB2 -0.02 0.04 0.03 -0.04 1.87 1.88 3d3uA1 LYS 374 HB3 -0.02 0.04 0.01 -0.04 1.79 1.77 3d3uA1 LYS 374 HG2 -0.03 0.02 0.02 -0.04 1.46 1.42 3d3uA1 LYS 374 HG3 -0.03 -0.02 0.01 -0.04 1.46 1.38 3d3uA1 LYS 374 HD2 -0.02 -0.01 -0.02 -0.04 1.69 1.60 3d3uA1 LYS 374 HD3 -0.02 0.02 -0.01 -0.04 1.68 1.63 3d3uA1 LYS 374 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.89 3d3uA1 LYS 374 HE3 -0.02 0.00 -0.02 -0.04 2.99 2.92 3d3uA1 THR 381 HA 0.04 0.02 0.11 -0.75 4.39 3.80 3d3uA1 THR 381 HB 0.03 -0.03 0.06 -0.04 4.32 4.34 3d3uA1 THR 381 HG23 0.01 -0.00 0.01 -0.04 1.22 1.20 3d3uA1 GLY 382 H 0.02 0.16 0.05 -0.55 8.43 8.11 3d3uA1 GLY 382 HA2 0.01 -0.06 0.32 -0.51 4.01 3.77 3d3uA1 GLY 382 HA3 0.01 0.01 0.25 -0.51 4.01 3.76 3d3uA1 ARG 383 H 0.02 0.03 0.01 -0.55 8.46 7.96 3d3uA1 ARG 383 HA 0.02 0.31 0.37 -0.75 4.34 4.28 3d3uA1 ARG 383 HB2 0.02 0.09 0.13 -0.04 1.90 2.09 3d3uA1 ARG 383 HB3 0.02 -0.02 0.02 -0.04 1.80 1.78 3d3uA1 ARG 383 HG2 0.01 0.00 -0.11 -0.04 1.67 1.54 3d3uA1 ARG 383 HG3 0.02 0.05 0.02 -0.04 1.67 1.72 3d3uA1 ARG 383 HD2 0.01 -0.06 0.02 -0.04 3.22 3.15 3d3uA1 ARG 383 HD3 0.01 -0.16 -0.04 -0.04 3.22 2.99 3d3uA1 ASN 384 H 0.01 0.06 -0.02 -0.55 8.53 8.03 3d3uA1 ASN 384 HA -0.00 0.04 0.44 -0.75 4.76 4.49 3d3uA1 ASN 384 HB2 0.00 0.05 0.20 -0.04 2.88 3.08 3d3uA1 ASN 384 HB3 0.00 -0.03 0.12 -0.04 2.79 2.84 3d3uA1 ASN 384 HD21 0.01 -0.09 -0.26 -0.04 7.03 6.65 3d3uA1 ASN 384 HD22 0.01 0.13 -0.35 -0.04 7.74 7.48 3d3uA1 GLU 385 H 0.01 0.89 -0.28 -0.55 8.60 8.67 3d3uA1 GLU 385 HA 0.01 0.07 0.59 -0.75 4.29 4.22 3d3uA1 GLU 385 HB2 0.02 0.10 -0.09 -0.04 2.09 2.08 3d3uA1 GLU 385 HB3 0.03 -0.09 0.03 -0.04 1.99 1.92 3d3uA1 GLU 385 HG2 0.03 0.09 -0.19 -0.04 2.34 2.23 3d3uA1 GLU 385 HG3 0.04 -0.13 -0.06 -0.04 2.34 2.14 3d3uA1 VAL 386 H 0.01 0.29 0.23 -0.55 8.24 8.23 3d3uA1 VAL 386 HA 0.02 0.11 0.33 -0.75 4.13 3.84 3d3uA1 VAL 386 HB 0.04 0.02 0.02 -0.04 2.12 2.15 3d3uA1 VAL 386 HG13 0.07 -0.01 -0.04 -0.04 0.97 0.95 3d3uA1 VAL 386 HG23 0.05 -0.00 -0.04 -0.04 0.95 0.93 3d3uA1 ASP 387 H -0.02 0.34 0.38 -0.55 8.40 8.55 3d3uA1 ASP 387 HA -0.19 0.02 1.00 -0.75 4.63 4.69 3d3uA1 ASP 387 HB2 -0.28 0.03 0.15 -0.04 2.71 2.57 3d3uA1 ASP 387 HB3 -0.41 -0.01 0.17 -0.04 2.70 2.41 3d3uA1 TYR 388 H 0.03 0.42 0.43 -0.55 8.29 8.61 3d3uA1 TYR 388 HA 0.01 0.33 0.91 -0.75 4.56 5.05 3d3uA1 TYR 388 HB2 -0.00 -0.05 0.03 -0.04 3.06 3.00 3d3uA1 TYR 388 HB3 -0.01 -0.00 0.03 -0.04 2.98 2.95 3d3uA1 TYR 388 HD2 0.00 -0.01 -0.12 -0.04 7.15 6.98 3d3uA1 TYR 388 HE2 0.00 0.01 -0.05 -0.04 6.85 6.77 3d3uA1 VAL 389 H 0.15 0.46 0.30 -0.55 8.24 8.60 3d3uA1 VAL 389 HA 0.02 0.22 0.91 -0.75 4.13 4.52 3d3uA1 VAL 389 HB 0.04 0.01 -0.01 -0.04 2.12 2.13 3d3uA1 VAL 389 HG13 0.00 -0.00 -0.15 -0.04 0.97 0.78 3d3uA1 VAL 389 HG23 0.09 -0.01 -0.30 -0.04 0.95 0.69 3d3uA1 VAL 390 H -0.22 0.52 0.34 -0.55 8.24 8.33 3d3uA1 VAL 390 HA -0.08 0.37 0.93 -0.75 4.13 4.60 3d3uA1 VAL 390 HB -0.11 -0.10 -0.01 -0.04 2.12 1.85 3d3uA1 VAL 390 HG13 -0.08 -0.01 -0.30 -0.04 0.97 0.53 3d3uA1 VAL 390 HG23 -0.05 -0.01 -0.35 -0.04 0.95 0.50 3d3uA1 THR 391 H -0.08 0.71 0.35 -0.55 8.28 8.71 3d3uA1 THR 391 HA -0.16 0.24 0.83 -0.75 4.39 4.55 3d3uA1 THR 391 HB 0.02 0.16 0.07 -0.04 4.32 4.52 3d3uA1 THR 391 HG23 0.16 -0.16 0.09 -0.04 1.22 1.27 3d3uA1 GLU 392 H -0.07 0.04 0.12 -0.55 8.60 8.14 3d3uA1 GLU 392 HA -0.14 0.07 0.34 -0.75 4.29 3.81 3d3uA1 GLU 392 HB2 -0.29 0.05 0.14 -0.04 2.09 1.94 3d3uA1 GLU 392 HB3 -0.15 -0.10 0.14 -0.04 1.99 1.85 3d3uA1 GLU 392 HG2 -1.05 0.19 -0.23 -0.04 2.34 1.21 3d3uA1 GLU 392 HG3 -0.54 -0.00 -0.03 -0.04 2.34 1.72 3d3uA1 TYR 393 H 0.04 0.03 -0.55 -0.55 8.29 7.25 3d3uA1 TYR 393 HA -0.02 0.14 0.74 -0.75 4.56 4.68 3d3uA1 TYR 393 HB2 -0.00 0.21 0.01 -0.04 3.06 3.24 3d3uA1 TYR 393 HB3 -0.02 0.07 0.15 -0.04 2.98 3.14 3d3uA1 TYR 393 HD2 0.00 0.09 -0.08 -0.04 7.15 7.12 3d3uA1 TYR 393 HE2 0.04 -0.09 -0.04 -0.04 6.85 6.72 3d3uA1 GLY 394 H -0.01 0.53 0.03 -0.55 8.43 8.44 3d3uA1 GLY 394 HA2 -0.01 -0.00 0.19 -0.51 4.01 3.68 3d3uA1 GLY 394 HA3 0.03 0.26 1.00 -0.51 4.01 4.79 3d3uA1 VAL 395 H 0.01 0.15 0.19 -0.55 8.24 8.04 3d3uA1 VAL 395 HA -0.00 0.19 0.61 -0.75 4.13 4.17 3d3uA1 VAL 395 HB -0.00 -0.01 0.07 -0.04 2.12 2.13 3d3uA1 VAL 395 HG13 -0.00 -0.01 -0.11 -0.04 0.97 0.81 3d3uA1 VAL 395 HG23 -0.06 -0.00 -0.09 -0.04 0.95 0.75 3d3uA1 ALA 396 H 0.08 0.35 0.28 -0.55 8.40 8.57 3d3uA1 ALA 396 HA 0.06 0.10 0.51 -0.75 4.34 4.26 3d3uA1 ALA 396 HB3 0.05 0.02 -0.14 -0.04 1.41 1.29 3d3uA1 ARG 397 H 0.08 0.16 0.05 -0.55 8.46 8.20 3d3uA1 ARG 397 HA 0.00 0.16 0.84 -0.75 4.34 4.59 3d3uA1 ARG 397 HB2 0.20 -0.02 0.06 -0.04 1.90 2.10 3d3uA1 ARG 397 HB3 0.05 -0.05 0.09 -0.04 1.80 1.85 3d3uA1 ARG 397 HG2 -0.05 0.09 -0.43 -0.04 1.67 1.24 3d3uA1 ARG 397 HG3 -0.19 -0.01 -0.00 -0.04 1.67 1.43 3d3uA1 ARG 397 HD2 0.02 -0.04 -0.06 -0.04 3.22 3.10 3d3uA1 ARG 397 HD3 0.01 0.03 -0.03 -0.04 3.22 3.18 3d3uA1 LEU 398 H -0.20 0.71 0.31 -0.55 8.37 8.64 3d3uA1 LEU 398 HA -0.03 0.08 0.79 -0.75 4.35 4.43 3d3uA1 LEU 398 HB2 -0.07 0.13 -0.01 -0.04 1.64 1.65 3d3uA1 LEU 398 HB3 -0.03 -0.03 -0.03 -0.04 1.64 1.52 3d3uA1 LEU 398 HG 0.00 0.02 -0.35 -0.04 1.64 1.26 3d3uA1 LEU 398 HD13 0.03 -0.01 -0.15 -0.04 0.93 0.75 3d3uA1 LEU 398 HD23 0.01 -0.00 -0.45 -0.04 0.89 0.42 3d3uA1 ARG 399 H -0.21 0.14 0.32 -0.55 8.46 8.17 3d3uA1 ARG 399 HA -0.06 -0.01 0.46 -0.75 4.34 3.97 3d3uA1 ARG 399 HB2 -0.13 -0.00 0.17 -0.04 1.90 1.90 3d3uA1 ARG 399 HB3 -0.11 0.01 0.10 -0.04 1.80 1.76 3d3uA1 ARG 399 HG2 -0.04 0.01 0.04 -0.04 1.67 1.64 3d3uA1 ARG 399 HG3 -0.04 0.05 0.02 -0.04 1.67 1.65 3d3uA1 ARG 399 HD2 -0.03 0.02 -0.22 -0.04 3.22 2.95 3d3uA1 ARG 399 HD3 -0.03 -0.14 0.06 -0.04 3.22 3.07 3d3uA1 GLY 400 H -0.03 0.05 0.26 -0.55 8.43 8.16 3d3uA1 GLY 400 HA2 -0.01 -0.05 0.30 -0.51 4.01 3.74 3d3uA1 GLY 400 HA3 -0.02 0.07 0.39 -0.51 4.01 3.95 3d3uA1 ALA 401 H -0.01 0.25 0.12 -0.55 8.40 8.21 3d3uA1 ALA 401 HA 0.00 0.13 0.99 -0.75 4.34 4.70 3d3uA1 ALA 401 HB3 -0.00 0.00 -0.02 -0.04 1.41 1.34 3d3uA1 THR 402 H 0.02 0.11 0.15 -0.55 8.28 8.01 3d3uA1 THR 402 HA 0.03 0.15 0.65 -0.75 4.39 4.47 3d3uA1 THR 402 HB 0.09 -0.29 -0.02 -0.04 4.32 4.06 3d3uA1 THR 402 HG23 0.06 0.04 0.09 -0.04 1.22 1.37 3d3uA1 LEU 403 H 0.05 0.18 0.18 -0.55 8.37 8.23 3d3uA1 LEU 403 HA 0.06 0.11 0.60 -0.75 4.35 4.37 3d3uA1 LEU 403 HB2 0.12 -0.06 0.15 -0.04 1.64 1.81 3d3uA1 LEU 403 HB3 0.13 0.10 0.04 -0.04 1.64 1.87 3d3uA1 LEU 403 HG 0.04 -0.03 0.18 -0.04 1.64 1.79 3d3uA1 LEU 403 HD13 0.02 0.01 0.06 -0.04 0.93 0.98 3d3uA1 LEU 403 HD23 0.04 0.02 0.11 -0.04 0.89 1.02 3d3uA1 ARG 404 H 0.18 0.01 -0.26 -0.55 8.46 7.84 3d3uA1 ARG 404 HA -0.01 0.17 0.42 -0.75 4.34 4.16 3d3uA1 ARG 404 HB2 -0.71 0.04 0.02 -0.04 1.90 1.21 3d3uA1 ARG 404 HB3 -0.12 0.04 0.06 -0.04 1.80 1.74 3d3uA1 ARG 404 HG2 -0.06 -0.04 -0.08 -0.04 1.67 1.44 3d3uA1 ARG 404 HG3 -0.17 0.04 -0.05 -0.04 1.67 1.45 3d3uA1 ARG 404 HD2 0.31 0.06 0.04 -0.04 3.22 3.59 3d3uA1 ARG 404 HD3 0.14 -0.14 0.06 -0.04 3.22 3.24 3d3uA1 GLN 405 H -0.00 0.05 -0.03 -0.55 8.47 7.93 3d3uA1 GLN 405 HA -0.05 0.08 0.62 -0.75 4.36 4.26 3d3uA1 GLN 405 HB2 -0.00 0.04 0.10 -0.04 2.15 2.25 3d3uA1 GLN 405 HB3 -0.01 0.07 0.07 -0.04 2.02 2.10 3d3uA1 GLN 405 HG2 -0.02 0.04 0.06 -0.04 2.40 2.43 3d3uA1 GLN 405 HG3 -0.00 -0.14 0.17 -0.04 2.39 2.39 3d3uA1 GLN 405 HE21 0.00 0.06 0.06 -0.04 6.97 7.05 3d3uA1 GLN 405 HE22 -0.01 -0.01 0.04 -0.04 7.69 7.68 3d3uA1 ARG 406 H 0.01 0.46 -0.12 -0.55 8.46 8.25 3d3uA1 ARG 406 HA 0.01 0.06 0.23 -0.75 4.34 3.89 3d3uA1 ARG 406 HB2 0.03 0.10 0.05 -0.04 1.90 2.04 3d3uA1 ARG 406 HB3 0.02 -0.02 -0.12 -0.04 1.80 1.64 3d3uA1 ARG 406 HG2 0.00 0.02 -0.02 -0.04 1.67 1.63 3d3uA1 ARG 406 HG3 0.01 -0.13 -0.15 -0.04 1.67 1.37 3d3uA1 ARG 406 HD2 0.01 0.36 -0.16 -0.04 3.22 3.39 3d3uA1 ARG 406 HD3 0.03 -0.08 -0.27 -0.04 3.22 2.85 3d3uA1 ALA 407 H 0.02 0.38 -0.20 -0.55 8.40 8.05 3d3uA1 ALA 407 HA 0.03 0.19 0.45 -0.75 4.34 4.25 3d3uA1 ALA 407 HB3 0.00 0.07 0.13 -0.04 1.41 1.57 3d3uA1 GLU 408 H -0.03 0.42 -0.18 -0.55 8.60 8.25 3d3uA1 GLU 408 HA -0.01 0.03 0.58 -0.75 4.29 4.14 3d3uA1 GLU 408 HB2 -0.04 -0.03 0.04 -0.04 2.09 2.02 3d3uA1 GLU 408 HB3 -0.08 0.07 0.06 -0.04 1.99 1.99 3d3uA1 GLU 408 HG2 -0.04 -0.04 -0.02 -0.04 2.34 2.20 3d3uA1 GLU 408 HG3 -0.08 -0.03 0.00 -0.04 2.34 2.19 3d3uA1 ALA 409 H -0.00 0.64 -0.09 -0.55 8.40 8.40 3d3uA1 ALA 409 HA 0.00 0.04 0.24 -0.75 4.34 3.87 3d3uA1 ALA 409 HB3 0.01 -0.01 0.01 -0.04 1.41 1.39 3d3uA1 LEU 410 H 0.02 0.36 -0.36 -0.55 8.37 7.84 3d3uA1 LEU 410 HA 0.05 0.05 0.32 -0.75 4.35 4.02 3d3uA1 LEU 410 HB2 0.04 0.40 0.05 -0.04 1.64 2.08 3d3uA1 LEU 410 HB3 0.06 -0.04 -0.24 -0.04 1.64 1.38 3d3uA1 LEU 410 HG 0.09 -0.06 -0.23 -0.04 1.64 1.40 3d3uA1 LEU 410 HD13 0.10 -0.03 -0.18 -0.04 0.93 0.78 3d3uA1 LEU 410 HD23 0.06 -0.01 -0.22 -0.04 0.89 0.68 3d3uA1 THR 411 H 0.02 0.39 -0.16 -0.55 8.28 7.98 3d3uA1 THR 411 HA 0.04 -0.06 0.20 -0.75 4.39 3.82 3d3uA1 THR 411 HB 0.00 0.08 0.08 -0.04 4.32 4.44 3d3uA1 THR 411 HG23 0.01 -0.03 -0.17 -0.04 1.22 0.99 3d3uA1 ALA 412 H 0.01 0.38 -0.60 -0.55 8.40 7.63 3d3uA1 ALA 412 HA -0.02 -0.02 0.44 -0.75 4.34 3.99 3d3uA1 ALA 412 HB3 0.00 0.04 0.06 -0.04 1.41 1.46 3d3uA1 ILE 413 H 0.04 0.52 -0.34 -0.55 8.25 7.92 3d3uA1 ILE 413 HA 0.08 0.27 0.88 -0.75 4.18 4.66 3d3uA1 ILE 413 HB 0.08 -0.22 -0.15 -0.04 1.89 1.55 3d3uA1 ILE 413 HG12 0.05 0.24 -0.04 -0.04 1.49 1.70 3d3uA1 ILE 413 HG13 0.07 -0.13 -0.57 -0.04 1.21 0.55 3d3uA1 ILE 413 HG23 0.04 0.06 -0.47 -0.04 0.93 0.52 3d3uA1 ILE 413 HD13 -0.01 -0.05 -0.30 -0.04 0.88 0.48 3d3uA1 ALA 414 H 0.05 0.32 -0.31 -0.55 8.40 7.91 3d3uA1 ALA 414 HA 0.16 -0.06 0.56 -0.75 4.34 4.25 3d3uA1 ALA 414 HB3 0.10 0.03 -0.03 -0.04 1.41 1.46 3d3uA1 HIS 415 H 0.27 0.08 0.14 -0.55 8.41 8.36 3d3uA1 HIS 415 HA -0.34 0.15 0.37 -0.75 4.63 4.05 3d3uA1 HIS 415 HB2 0.15 -0.03 0.02 -0.04 3.26 3.36 3d3uA1 HIS 415 HB3 0.08 -0.05 0.08 -0.04 3.20 3.26 3d3uA1 HIS 415 HD2 0.24 -0.04 0.01 -0.04 6.97 7.13 3d3uA1 HIS 415 HE1 -0.12 0.07 0.02 -0.04 7.75 7.67 3d3uA1 PRO 416 HA -0.26 0.16 0.42 -0.51 4.44 4.25 3d3uA1 PRO 416 HB2 -0.40 -0.02 0.02 -0.04 2.28 1.83 3d3uA1 PRO 416 HB3 -0.28 0.07 0.08 -0.04 2.02 1.85 3d3uA1 PRO 416 HG2 -0.50 0.01 0.08 -0.04 2.03 1.57 3d3uA1 PRO 416 HG3 -0.63 0.16 0.09 -0.04 2.03 1.61 3d3uA1 PRO 416 HD2 -2.20 -0.01 0.19 -0.04 3.68 1.63 3d3uA1 PRO 416 HD3 -1.59 0.22 0.20 -0.04 3.65 2.44 3d3uA1 ASP 417 H 0.12 0.08 -0.20 -0.55 8.40 7.85 3d3uA1 ASP 417 HA -0.09 0.09 0.39 -0.75 4.63 4.27 3d3uA1 ASP 417 HB2 -0.86 -0.03 0.06 -0.04 2.71 1.83 3d3uA1 ASP 417 HB3 -0.30 0.04 0.03 -0.04 2.70 2.43 3d3uA1 PHE 418 H -0.06 0.09 -0.29 -0.55 8.34 7.52 3d3uA1 PHE 418 HA 0.03 0.02 0.40 -0.75 4.62 4.32 3d3uA1 PHE 418 HB2 0.07 0.15 0.09 -0.04 3.15 3.43 3d3uA1 PHE 418 HB3 0.04 0.02 0.05 -0.04 3.06 3.13 3d3uA1 PHE 418 HD2 0.06 0.00 -0.03 -0.04 7.28 7.27 3d3uA1 PHE 418 HE2 -0.00 -0.02 -0.24 -0.04 7.38 7.07 3d3uA1 PHE 418 HZ -0.01 0.35 -0.16 -0.04 7.32 7.46 3d3uA1 ARG 419 H 0.06 0.32 -0.20 -0.55 8.46 8.08 3d3uA1 ARG 419 HA 0.05 -0.00 0.40 -0.75 4.34 4.04 3d3uA1 ARG 419 HB2 -0.04 0.11 0.03 -0.04 1.90 1.96 3d3uA1 ARG 419 HB3 -0.02 -0.05 -0.09 -0.04 1.80 1.60 3d3uA1 ARG 419 HG2 -0.02 0.20 -0.04 -0.04 1.67 1.77 3d3uA1 ARG 419 HG3 -0.08 0.07 -0.22 -0.04 1.67 1.40 3d3uA1 ARG 419 HD2 -0.11 -0.11 -0.03 -0.04 3.22 2.94 3d3uA1 ARG 419 HD3 -0.07 0.01 -0.05 -0.04 3.22 3.07 3d3uA1 PRO 420 HA 0.02 0.05 0.71 -0.51 4.44 4.71 3d3uA1 PRO 420 HB2 0.02 0.01 -0.01 -0.04 2.28 2.25 3d3uA1 PRO 420 HB3 0.01 0.01 0.08 -0.04 2.02 2.07 3d3uA1 PRO 420 HG2 0.02 0.06 0.08 -0.04 2.03 2.15 3d3uA1 PRO 420 HG3 -0.00 0.01 0.06 -0.04 2.03 2.05 3d3uA1 PRO 420 HD2 0.04 0.40 -0.14 -0.04 3.68 3.93 3d3uA1 PRO 420 HD3 -0.01 0.17 0.04 -0.04 3.65 3.81 3d3uA1 ALA 421 H 0.10 0.27 -0.11 -0.55 8.40 8.11 3d3uA1 ALA 421 HA 0.04 0.04 0.54 -0.75 4.34 4.21 3d3uA1 ALA 421 HB3 0.09 0.02 0.15 -0.04 1.41 1.63 3d3uA1 LEU 422 H 0.07 0.76 0.04 -0.55 8.37 8.70 3d3uA1 LEU 422 HA 0.02 -0.04 0.33 -0.75 4.35 3.91 3d3uA1 LEU 422 HB2 0.05 0.10 0.08 -0.04 1.64 1.83 3d3uA1 LEU 422 HB3 0.03 -0.03 -0.07 -0.04 1.64 1.53 3d3uA1 LEU 422 HG 0.04 0.05 0.04 -0.04 1.64 1.73 3d3uA1 LEU 422 HD13 0.07 0.01 -0.14 -0.04 0.93 0.83 3d3uA1 LEU 422 HD23 -0.00 0.02 -0.06 -0.04 0.89 0.81 3d3uA1 GLU 423 H 0.02 0.48 -0.21 -0.55 8.60 8.34 3d3uA1 GLU 423 HA 0.00 0.01 0.42 -0.75 4.29 3.98 3d3uA1 GLU 423 HB2 0.00 0.24 0.15 -0.04 2.09 2.44 3d3uA1 GLU 423 HB3 0.01 -0.00 0.05 -0.04 1.99 2.00 3d3uA1 GLU 423 HG2 -0.01 -0.02 -0.03 -0.04 2.34 2.24 3d3uA1 GLU 423 HG3 -0.01 -0.05 -0.02 -0.04 2.34 2.22 3d3uA1 GLU 424 H 0.02 0.56 -0.17 -0.55 8.60 8.46 3d3uA1 GLU 424 HA 0.02 -0.04 0.54 -0.75 4.29 4.05 3d3uA1 GLU 424 HB2 0.02 0.27 0.28 -0.04 2.09 2.62 3d3uA1 GLU 424 HB3 0.02 0.22 0.25 -0.04 1.99 2.43 3d3uA1 GLU 424 HG2 0.02 -0.05 0.05 -0.04 2.34 2.32 3d3uA1 GLU 424 HG3 0.02 -0.04 -0.04 -0.04 2.34 2.24 3d3uA1 GLU 425 H 0.02 0.38 -0.23 -0.55 8.60 8.23 3d3uA1 GLU 425 HA 0.03 0.01 0.30 -0.75 4.29 3.87 3d3uA1 GLU 425 HB2 0.02 0.03 0.09 -0.04 2.09 2.19 3d3uA1 GLU 425 HB3 0.03 0.06 0.00 -0.04 1.99 2.04 3d3uA1 GLU 425 HG2 0.01 -0.09 0.02 -0.04 2.34 2.24 3d3uA1 GLU 425 HG3 0.03 0.06 -0.02 -0.04 2.34 2.36 3d3uA1 ILE 426 H 0.03 0.36 -0.16 -0.55 8.25 7.93 3d3uA1 ILE 426 HA 0.09 0.03 0.29 -0.75 4.18 3.84 3d3uA1 ILE 426 HB -0.01 0.13 0.07 -0.04 1.89 2.04 3d3uA1 ILE 426 HG12 0.01 -0.02 -0.02 -0.04 1.49 1.42 3d3uA1 ILE 426 HG13 0.01 0.14 0.03 -0.04 1.21 1.35 3d3uA1 ILE 426 HG23 -0.15 -0.02 -0.20 -0.04 0.93 0.51 3d3uA1 ILE 426 HD13 -0.05 -0.00 -0.21 -0.04 0.88 0.58 3d3uA1 ARG 427 H 0.03 0.43 -0.32 -0.55 8.46 8.05 3d3uA1 ARG 427 HA 0.08 -0.08 0.37 -0.75 4.34 3.95 3d3uA1 ARG 427 HB2 0.03 0.20 0.20 -0.04 1.90 2.29 3d3uA1 ARG 427 HB3 0.04 -0.04 0.04 -0.04 1.80 1.80 3d3uA1 ARG 427 HG2 0.01 0.02 0.04 -0.04 1.67 1.69 3d3uA1 ARG 427 HG3 0.02 -0.03 0.03 -0.04 1.67 1.65 3d3uA1 ARG 427 HD2 0.06 -0.04 0.10 -0.04 3.22 3.29 3d3uA1 ARG 427 HD3 0.03 -0.03 0.03 -0.04 3.22 3.21 3d3uA1 ARG 428 H 0.05 0.41 -0.23 -0.55 8.46 8.13 3d3uA1 ARG 428 HA 0.05 -0.01 0.58 -0.75 4.34 4.20 3d3uA1 ARG 428 HB2 0.02 -0.07 0.12 -0.04 1.90 1.94 3d3uA1 ARG 428 HB3 0.03 -0.03 0.10 -0.04 1.80 1.85 3d3uA1 ARG 428 HG2 0.02 -0.09 0.06 -0.04 1.67 1.62 3d3uA1 ARG 428 HG3 0.03 0.26 0.20 -0.04 1.67 2.12 3d3uA1 ARG 428 HD2 0.02 -0.06 0.09 -0.04 3.22 3.22 3d3uA1 ARG 428 HD3 0.03 0.06 0.29 -0.04 3.22 3.55 3d3uA1 ARG 429 H 0.10 -0.25 0.20 -0.55 8.46 7.97 3d3uA1 ARG 429 HA -0.01 -0.03 0.52 -0.75 4.34 4.07 3d3uA1 ARG 429 HB2 0.18 0.19 -0.49 -0.04 1.90 1.75 3d3uA1 ARG 429 HB3 0.37 -0.11 -0.01 -0.04 1.80 2.01 3d3uA1 ARG 429 HG2 0.12 -0.11 -0.03 -0.04 1.67 1.61 3d3uA1 ARG 429 HG3 0.03 -0.12 0.13 -0.04 1.67 1.67 3d3uA1 ARG 429 HD2 0.03 0.33 0.38 -0.04 3.22 3.92 3d3uA1 ARG 429 HD3 0.06 0.14 -0.07 -0.04 3.22 3.30 3d3uA1 PHE 430 H 0.12 -0.02 0.25 -0.55 8.34 8.13 3d3uA1 PHE 430 HA 0.00 0.04 0.39 -0.75 4.62 4.30 3d3uA1 PHE 430 HB2 0.00 0.16 -0.06 -0.04 3.15 3.21 3d3uA1 PHE 430 HB3 0.00 -0.07 0.08 -0.04 3.06 3.03 3d3uA1 PHE 430 HD2 0.00 0.02 -0.20 -0.04 7.28 7.06 3d3uA1 PHE 430 HE2 0.00 -0.06 -0.01 -0.04 7.38 7.27 3d3uA1 PHE 430 HZ 0.00 -0.21 0.01 -0.04 7.32 7.08