============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 60 rings ring int. center anis. iso. TYR 19 0.840 -22.745 11.326 -20.045 -99.200 -91.000 PHE 29 1.000 -27.961 -7.319 -29.422 -99.200 -91.000 HIS 31 0.900 -32.214 0.882 -23.848 -99.200 -91.000 PHE 46 1.000 -24.319 6.058 -6.965 -99.200 -91.000 PHE 51 1.000 -20.936 7.021 -10.539 -99.200 -91.000 PHE 57 1.000 -13.445 12.490 -21.753 -99.200 -91.000 PHE 65 1.000 -6.062 -10.953 -31.593 -99.200 -91.000 PHE 72 1.000 -16.007 0.938 -28.743 -99.200 -91.000 TYR 73 0.840 -13.185 9.481 -25.964 -99.200 -91.000 TRP 81 1.040 -17.958 10.558 -4.918 -99.200 -91.000 TRP6 81 1.020 -16.159 11.435 -6.173 -99.200 -91.000 PHE 90 1.000 -15.528 6.070 -4.157 -99.200 -91.000 TYR 92 0.840 -17.596 -3.091 -10.541 -99.200 -91.000 PHE 96 1.000 -23.096 -7.741 -23.764 -99.200 -91.000 HIS 107 0.900 -14.216 -3.086 -17.674 -99.200 -91.000 TYR 115 0.840 -13.788 -2.877 -5.003 -99.200 -91.000 TYR 146 0.840 -11.758 -10.833 -14.979 -99.200 -91.000 PHE 150 1.000 -10.615 -12.024 -9.696 -99.200 -91.000 TYR 176 0.840 -13.597 -17.771 -9.909 -99.200 -91.000 PHE 183 1.000 -24.944 -9.345 2.239 -99.200 -91.000 TYR 192 0.840 -27.313 -10.997 -20.389 -99.200 -91.000 TYR 193 0.840 -25.516 -16.358 -19.502 -99.200 -91.000 PHE 195 1.000 -22.310 -19.953 -18.145 -99.200 -91.000 PHE 212 1.000 -25.463 -19.355 -23.091 -99.200 -91.000 HIS 221 0.900 -25.011 -19.868 -10.137 -99.200 -91.000 HIS 229 0.900 -24.876 -13.955 -0.985 -99.200 -91.000 PHE 230 1.000 -30.599 -10.173 -0.448 -99.200 -91.000 TYR 248 0.840 -32.393 -3.690 7.310 -99.200 -91.000 TYR 259 0.840 -30.342 4.062 17.239 -99.200 -91.000 TYR 285 0.840 -42.324 -23.130 15.439 -99.200 -91.000 TYR 292 0.840 -42.657 -12.314 9.259 -99.200 -91.000 PHE 300 1.000 -35.657 -11.937 8.496 -99.200 -91.000 HIS 304 0.900 -26.877 -17.620 0.659 -99.200 -91.000 HIS 306 0.900 -36.934 -18.064 -2.853 -99.200 -91.000 TRP 307 1.040 -28.101 -22.787 -1.185 -99.200 -91.000 TRP6 307 1.020 -26.227 -22.171 0.125 -99.200 -91.000 PHE 315 1.000 -28.168 -8.108 7.042 -99.200 -91.000 PHE 333 1.000 -33.945 -30.642 3.820 -99.200 -91.000 PHE 348 1.000 -27.131 -12.813 8.574 -99.200 -91.000 PHE 351 1.000 -22.147 -8.128 5.789 -99.200 -91.000 PHE 355 1.000 -18.496 -4.808 6.816 -99.200 -91.000 TYR 368 0.840 -24.966 -30.504 12.853 -99.200 -91.000 TYR 376 0.840 -19.959 -41.517 1.330 -99.200 -91.000 HIS 382 0.900 -19.106 -28.387 3.690 -99.200 -91.000 TYR 388 0.840 -12.681 -19.893 12.761 -99.200 -91.000 PHE 390 1.000 -23.731 -18.086 16.281 -99.200 -91.000 TYR 406 0.840 -33.576 -32.442 21.085 -99.200 -91.000 HIS 410 0.900 -27.522 -26.657 23.570 -99.200 -91.000 TYR 424 0.840 -32.097 -13.669 28.425 -99.200 -91.000 TRP 426 1.040 -39.511 -18.112 23.910 -99.200 -91.000 TRP6 426 1.020 -41.042 -18.100 22.111 -99.200 -91.000 TYR 444 0.840 -32.348 -45.772 31.451 -99.200 -91.000 TYR 465 0.840 -32.764 -37.743 28.579 -99.200 -91.000 PHE 469 1.000 -32.176 -35.960 32.520 -99.200 -91.000 TYR 473 0.840 -38.352 -24.551 34.010 -99.200 -91.000 TRP 474 1.040 -30.400 -31.459 34.387 -99.200 -91.000 TRP6 474 1.020 -28.301 -31.079 33.368 -99.200 -91.000 TYR 507 0.840 -6.284 -10.897 24.000 -99.200 -91.000 TYR 509 0.840 -5.175 -15.898 22.838 -99.200 -91.000 HIS 513 0.900 -4.820 -15.834 7.636 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x0uB1 LYS 6 HA -0.00 -0.03 0.20 -0.75 4.32 3.74 1x0uB1 LYS 6 HB2 -0.00 -0.06 -0.05 -0.04 1.87 1.72 1x0uB1 LYS 6 HB3 -0.00 -0.03 -0.02 -0.04 1.79 1.70 1x0uB1 LYS 6 HG2 -0.00 0.01 0.02 -0.04 1.46 1.45 1x0uB1 LYS 6 HG3 -0.00 -0.03 -0.01 -0.04 1.46 1.38 1x0uB1 LYS 6 HD2 -0.00 -0.00 0.01 -0.04 1.69 1.66 1x0uB1 LYS 6 HD3 -0.00 -0.01 0.03 -0.04 1.68 1.66 1x0uB1 LYS 6 HE2 -0.00 0.03 0.06 -0.04 2.99 3.03 1x0uB1 LYS 6 HE3 -0.00 0.00 0.02 -0.04 2.99 2.97 1x0uB1 PRO 7 HA -0.00 0.17 0.70 -0.51 4.44 4.80 1x0uB1 PRO 7 HB2 -0.00 -0.03 0.00 -0.04 2.28 2.21 1x0uB1 PRO 7 HB3 -0.00 0.02 0.07 -0.04 2.02 2.07 1x0uB1 PRO 7 HG2 -0.00 0.01 0.15 -0.04 2.03 2.15 1x0uB1 PRO 7 HG3 -0.00 0.01 0.08 -0.04 2.03 2.08 1x0uB1 PRO 7 HD2 -0.00 0.06 0.19 -0.04 3.68 3.89 1x0uB1 PRO 7 HD3 -0.00 0.12 0.12 -0.04 3.65 3.85 1x0uB1 PRO 8 HA -0.00 0.05 0.44 -0.51 4.44 4.42 1x0uB1 PRO 8 HB2 -0.00 -0.14 0.04 -0.04 2.28 2.14 1x0uB1 PRO 8 HB3 -0.00 0.10 0.14 -0.04 2.02 2.21 1x0uB1 PRO 8 HG2 -0.00 -0.10 -0.00 -0.04 2.03 1.89 1x0uB1 PRO 8 HG3 -0.00 0.10 0.05 -0.04 2.03 2.14 1x0uB1 PRO 8 HD2 -0.00 0.12 0.02 -0.04 3.68 3.77 1x0uB1 PRO 8 HD3 -0.00 0.14 0.17 -0.04 3.65 3.92 1x0uB1 VAL 9 H -0.00 0.16 0.22 -0.55 8.24 8.07 1x0uB1 VAL 9 HA 0.00 0.18 0.48 -0.75 4.13 4.04 1x0uB1 VAL 9 HB 0.00 0.06 0.17 -0.04 2.12 2.31 1x0uB1 VAL 9 HG13 0.00 0.00 -0.01 -0.04 0.97 0.92 1x0uB1 VAL 9 HG23 0.00 0.01 0.03 -0.04 0.95 0.96 1x0uB1 GLU 10 H 0.00 0.08 -0.12 -0.55 8.60 8.01 1x0uB1 GLU 10 HA 0.00 0.11 0.37 -0.75 4.29 4.02 1x0uB1 GLU 10 HB2 0.00 -0.02 0.03 -0.04 2.09 2.06 1x0uB1 GLU 10 HB3 0.00 0.06 -0.00 -0.04 1.99 2.01 1x0uB1 GLU 10 HG2 -0.00 0.06 0.02 -0.04 2.34 2.38 1x0uB1 GLU 10 HG3 0.00 0.04 0.02 -0.04 2.34 2.36 1x0uB1 LYS 11 H -0.00 0.17 -0.39 -0.55 8.42 7.64 1x0uB1 LYS 11 HA 0.00 0.08 0.50 -0.75 4.32 4.15 1x0uB1 LYS 11 HB2 -0.00 0.04 0.01 -0.04 1.87 1.88 1x0uB1 LYS 11 HB3 -0.00 0.12 -0.13 -0.04 1.79 1.73 1x0uB1 LYS 11 HG2 0.00 -0.01 0.02 -0.04 1.46 1.43 1x0uB1 LYS 11 HG3 -0.00 -0.05 -0.03 -0.04 1.46 1.34 1x0uB1 LYS 11 HD2 -0.00 0.00 -0.03 -0.04 1.69 1.62 1x0uB1 LYS 11 HD3 -0.00 0.05 -0.03 -0.04 1.68 1.66 1x0uB1 LYS 11 HE2 -0.00 0.03 -0.00 -0.04 2.99 2.97 1x0uB1 LYS 11 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.93 1x0uB1 LEU 12 H -0.00 0.46 -0.11 -0.55 8.37 8.17 1x0uB1 LEU 12 HA -0.00 0.07 0.40 -0.75 4.35 4.06 1x0uB1 LEU 12 HB2 -0.00 0.03 0.18 -0.04 1.64 1.82 1x0uB1 LEU 12 HB3 -0.00 -0.05 0.03 -0.04 1.64 1.57 1x0uB1 LEU 12 HG -0.00 0.22 -0.05 -0.04 1.64 1.77 1x0uB1 LEU 12 HD13 -0.00 -0.03 0.01 -0.04 0.93 0.87 1x0uB1 LEU 12 HD23 -0.01 -0.00 0.05 -0.04 0.89 0.89 1x0uB1 ILE 13 H 0.00 0.55 -0.25 -0.55 8.25 8.00 1x0uB1 ILE 13 HA 0.01 0.06 0.55 -0.75 4.18 4.04 1x0uB1 ILE 13 HB 0.01 -0.03 0.09 -0.04 1.89 1.92 1x0uB1 ILE 13 HG12 0.00 -0.06 -0.00 -0.04 1.49 1.39 1x0uB1 ILE 13 HG13 0.00 0.23 -0.07 -0.04 1.21 1.34 1x0uB1 ILE 13 HG23 0.00 0.14 0.04 -0.04 0.93 1.07 1x0uB1 ILE 13 HD13 0.00 -0.03 -0.17 -0.04 0.88 0.65 1x0uB1 GLU 14 H 0.00 0.27 -0.39 -0.55 8.60 7.93 1x0uB1 GLU 14 HA 0.00 0.02 0.50 -0.75 4.29 4.06 1x0uB1 GLU 14 HB2 0.00 0.18 0.31 -0.04 2.09 2.55 1x0uB1 GLU 14 HB3 0.00 0.03 0.08 -0.04 1.99 2.06 1x0uB1 GLU 14 HG2 0.00 -0.00 0.05 -0.04 2.34 2.35 1x0uB1 GLU 14 HG3 0.00 -0.03 0.02 -0.04 2.34 2.29 1x0uB1 GLU 15 H 0.00 0.83 -0.02 -0.55 8.60 8.87 1x0uB1 GLU 15 HA 0.01 -0.00 0.42 -0.75 4.29 3.96 1x0uB1 GLU 15 HB2 -0.00 0.01 0.08 -0.04 2.09 2.14 1x0uB1 GLU 15 HB3 -0.01 0.16 0.18 -0.04 1.99 2.29 1x0uB1 GLU 15 HG2 -0.02 -0.04 -0.26 -0.04 2.34 1.98 1x0uB1 GLU 15 HG3 -0.01 -0.06 0.03 -0.04 2.34 2.27 1x0uB1 LEU 16 H 0.00 0.48 -0.22 -0.55 8.37 8.08 1x0uB1 LEU 16 HA 0.00 -0.01 0.41 -0.75 4.35 4.00 1x0uB1 LEU 16 HB2 0.01 0.09 0.16 -0.04 1.64 1.86 1x0uB1 LEU 16 HB3 0.02 0.11 0.18 -0.04 1.64 1.91 1x0uB1 LEU 16 HG 0.05 0.00 0.02 -0.04 1.64 1.66 1x0uB1 LEU 16 HD13 0.06 -0.01 -0.23 -0.04 0.93 0.71 1x0uB1 LEU 16 HD23 0.11 -0.03 0.06 -0.04 0.89 0.99 1x0uB1 ARG 17 H 0.02 0.53 -0.26 -0.55 8.46 8.19 1x0uB1 ARG 17 HA 0.03 -0.00 0.44 -0.75 4.34 4.05 1x0uB1 ARG 17 HB2 0.01 0.17 0.21 -0.04 1.90 2.25 1x0uB1 ARG 17 HB3 0.00 -0.06 0.04 -0.04 1.80 1.74 1x0uB1 ARG 17 HG2 0.00 -0.06 0.06 -0.04 1.67 1.64 1x0uB1 ARG 17 HG3 0.01 0.10 0.11 -0.04 1.67 1.85 1x0uB1 ARG 17 HD2 0.00 0.02 0.02 -0.04 3.22 3.22 1x0uB1 ARG 17 HD3 -0.01 -0.04 0.03 -0.04 3.22 3.16 1x0uB1 GLN 18 H 0.02 0.45 -0.27 -0.55 8.47 8.12 1x0uB1 GLN 18 HA 0.03 -0.00 0.46 -0.75 4.36 4.10 1x0uB1 GLN 18 HB2 0.02 0.16 0.21 -0.04 2.15 2.49 1x0uB1 GLN 18 HB3 0.03 -0.06 -0.01 -0.04 2.02 1.95 1x0uB1 GLN 18 HG2 0.02 -0.06 0.03 -0.04 2.40 2.35 1x0uB1 GLN 18 HG3 0.01 0.06 0.04 -0.04 2.39 2.46 1x0uB1 GLN 18 HE21 0.01 -0.02 -0.03 -0.04 6.97 6.89 1x0uB1 GLN 18 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.62 1x0uB1 LEU 19 H 0.04 0.58 -0.04 -0.55 8.37 8.40 1x0uB1 LEU 19 HA 0.11 0.04 0.54 -0.75 4.35 4.28 1x0uB1 LEU 19 HB2 -0.04 0.09 0.18 -0.04 1.64 1.82 1x0uB1 LEU 19 HB3 -0.19 -0.06 0.03 -0.04 1.64 1.38 1x0uB1 LEU 19 HG -0.02 0.17 0.04 -0.04 1.64 1.78 1x0uB1 LEU 19 HD13 -0.20 -0.01 -0.01 -0.04 0.93 0.66 1x0uB1 LEU 19 HD23 0.09 -0.01 0.01 -0.04 0.89 0.93 1x0uB1 LYS 20 H 0.13 0.63 -0.09 -0.55 8.42 8.54 1x0uB1 LYS 20 HA 0.28 -0.01 0.37 -0.75 4.32 4.21 1x0uB1 LYS 20 HB2 0.12 0.22 0.22 -0.04 1.87 2.38 1x0uB1 LYS 20 HB3 0.12 0.01 0.00 -0.04 1.79 1.87 1x0uB1 LYS 20 HG2 0.12 0.01 0.01 -0.04 1.46 1.55 1x0uB1 LYS 20 HG3 0.20 -0.04 0.02 -0.04 1.46 1.60 1x0uB1 LYS 20 HD2 0.40 -0.07 -0.01 -0.04 1.69 1.97 1x0uB1 LYS 20 HD3 0.24 0.11 0.03 -0.04 1.68 2.01 1x0uB1 LYS 20 HE2 -0.17 -0.01 -0.02 -0.04 2.99 2.75 1x0uB1 LYS 20 HE3 0.01 -0.05 -0.03 -0.04 2.99 2.89 1x0uB1 GLU 21 H 0.08 0.56 -0.08 -0.55 8.60 8.61 1x0uB1 GLU 21 HA 0.00 -0.00 0.42 -0.75 4.29 3.95 1x0uB1 GLU 21 HB2 -0.03 0.02 0.13 -0.04 2.09 2.17 1x0uB1 GLU 21 HB3 0.04 0.11 0.12 -0.04 1.99 2.22 1x0uB1 GLU 21 HG2 0.04 -0.00 -0.16 -0.04 2.34 2.18 1x0uB1 GLU 21 HG3 -0.00 -0.05 0.07 -0.04 2.34 2.31 1x0uB1 LYS 22 H 0.15 0.33 -0.55 -0.55 8.42 7.79 1x0uB1 LYS 22 HA 0.14 -0.04 0.51 -0.75 4.32 4.17 1x0uB1 LYS 22 HB2 0.13 -0.04 0.15 -0.04 1.87 2.07 1x0uB1 LYS 22 HB3 0.19 0.17 0.36 -0.04 1.79 2.47 1x0uB1 LYS 22 HG2 0.22 -0.05 0.04 -0.04 1.46 1.63 1x0uB1 LYS 22 HG3 0.38 0.02 -0.19 -0.04 1.46 1.63 1x0uB1 LYS 22 HD2 0.16 -0.02 -0.05 -0.04 1.69 1.74 1x0uB1 LYS 22 HD3 0.12 -0.04 0.09 -0.04 1.68 1.80 1x0uB1 LYS 22 HE2 0.04 -0.03 0.03 -0.04 2.99 2.98 1x0uB1 LYS 22 HE3 0.05 -0.01 0.03 -0.04 2.99 3.02 1x0uB1 ALA 23 H 0.28 0.64 0.07 -0.55 8.40 8.84 1x0uB1 ALA 23 HA 0.35 0.00 0.54 -0.75 4.34 4.48 1x0uB1 ALA 23 HB3 0.25 0.01 0.08 -0.04 1.41 1.72 1x0uB1 TYR 24 H 0.35 0.67 -0.07 -0.55 8.29 8.69 1x0uB1 TYR 24 HA 0.02 0.01 0.38 -0.75 4.56 4.21 1x0uB1 TYR 24 HB2 0.04 0.12 0.15 -0.04 3.06 3.32 1x0uB1 TYR 24 HB3 0.02 -0.07 -0.06 -0.04 2.98 2.83 1x0uB1 TYR 24 HD2 0.00 0.14 -0.04 -0.04 7.15 7.21 1x0uB1 TYR 24 HE2 -0.03 -0.01 -0.03 -0.04 6.85 6.74 1x0uB1 LYS 25 H 0.18 0.35 -0.52 -0.55 8.42 7.88 1x0uB1 LYS 25 HA 0.09 -0.00 0.33 -0.75 4.32 3.98 1x0uB1 LYS 25 HB2 0.12 0.36 0.06 -0.04 1.87 2.37 1x0uB1 LYS 25 HB3 0.08 -0.30 -0.03 -0.04 1.79 1.50 1x0uB1 LYS 25 HG2 0.07 -0.14 0.00 -0.04 1.46 1.36 1x0uB1 LYS 25 HG3 0.11 0.10 0.03 -0.04 1.46 1.65 1x0uB1 LYS 25 HD2 0.10 0.22 0.09 -0.04 1.69 2.06 1x0uB1 LYS 25 HD3 0.08 -0.15 0.06 -0.04 1.68 1.63 1x0uB1 LYS 25 HE2 0.05 0.00 -0.01 -0.04 2.99 3.00 1x0uB1 LYS 25 HE3 0.05 -0.13 0.03 -0.04 2.99 2.90 1x0uB1 GLY 26 H 0.11 0.56 -0.39 -0.55 8.43 8.17 1x0uB1 GLY 26 HA2 0.06 0.14 0.31 -0.51 4.01 4.01 1x0uB1 GLY 26 HA3 -0.00 -0.11 0.41 -0.51 4.01 3.79 1x0uB1 GLY 27 H -0.11 0.01 0.08 -0.55 8.43 7.86 1x0uB1 GLY 27 HA2 -0.44 0.07 0.46 -0.51 4.01 3.58 1x0uB1 GLY 27 HA3 -0.27 0.21 0.33 -0.51 4.01 3.77 1x0uB1 GLY 28 H 0.03 0.49 -0.38 -0.55 8.43 8.02 1x0uB1 GLY 28 HA2 0.08 0.10 0.27 -0.51 4.01 3.95 1x0uB1 GLY 28 HA3 0.07 0.18 0.93 -0.51 4.01 4.68 1x0uB1 ASP 29 H 0.05 0.24 0.17 -0.55 8.40 8.31 1x0uB1 ASP 29 HA 0.04 0.11 0.46 -0.75 4.63 4.48 1x0uB1 ASP 29 HB2 0.04 -0.00 0.15 -0.04 2.71 2.86 1x0uB1 ASP 29 HB3 0.04 0.05 0.03 -0.04 2.70 2.78 1x0uB1 GLU 30 H 0.04 0.12 -0.12 -0.55 8.60 8.10 1x0uB1 GLU 30 HA 0.05 0.13 0.48 -0.75 4.29 4.20 1x0uB1 GLU 30 HB2 0.03 0.03 0.10 -0.04 2.09 2.21 1x0uB1 GLU 30 HB3 0.04 0.02 0.05 -0.04 1.99 2.05 1x0uB1 GLU 30 HG2 0.03 0.01 0.06 -0.04 2.34 2.40 1x0uB1 GLU 30 HG3 0.01 0.04 0.01 -0.04 2.34 2.36 1x0uB1 ARG 31 H 0.05 0.14 -0.30 -0.55 8.46 7.80 1x0uB1 ARG 31 HA 0.14 0.08 0.47 -0.75 4.34 4.27 1x0uB1 ARG 31 HB2 0.02 0.08 -0.00 -0.04 1.90 1.96 1x0uB1 ARG 31 HB3 0.08 -0.04 0.08 -0.04 1.80 1.87 1x0uB1 ARG 31 HG2 0.03 0.08 -0.07 -0.04 1.67 1.67 1x0uB1 ARG 31 HG3 -0.01 0.12 0.08 -0.04 1.67 1.82 1x0uB1 ARG 31 HD2 0.04 -0.12 -0.15 -0.04 3.22 2.95 1x0uB1 ARG 31 HD3 0.03 0.05 0.01 -0.04 3.22 3.26 1x0uB1 ILE 32 H 0.02 0.61 -0.07 -0.55 8.25 8.26 1x0uB1 ILE 32 HA -0.08 -0.03 0.37 -0.75 4.18 3.69 1x0uB1 ILE 32 HB -0.19 -0.06 0.10 -0.04 1.89 1.69 1x0uB1 ILE 32 HG12 -0.01 -0.03 0.03 -0.04 1.49 1.43 1x0uB1 ILE 32 HG13 -0.02 0.26 0.03 -0.04 1.21 1.44 1x0uB1 ILE 32 HG23 -0.01 0.12 0.08 -0.04 0.93 1.08 1x0uB1 ILE 32 HD13 -0.18 -0.02 -0.25 -0.04 0.88 0.38 1x0uB1 GLN 33 H 0.04 0.30 -0.56 -0.55 8.47 7.71 1x0uB1 GLN 33 HA 0.11 0.03 0.44 -0.75 4.36 4.18 1x0uB1 GLN 33 HB2 0.07 0.11 0.19 -0.04 2.15 2.49 1x0uB1 GLN 33 HB3 0.09 0.23 0.22 -0.04 2.02 2.52 1x0uB1 GLN 33 HG2 0.10 -0.02 -0.09 -0.04 2.40 2.35 1x0uB1 GLN 33 HG3 0.10 -0.02 0.05 -0.04 2.39 2.47 1x0uB1 GLN 33 HE21 0.04 -0.02 -0.01 -0.04 6.97 6.95 1x0uB1 GLN 33 HE22 0.06 0.01 -0.00 -0.04 7.69 7.71 1x0uB1 PHE 34 H 0.21 0.42 -0.10 -0.55 8.34 8.32 1x0uB1 PHE 34 HA 0.03 0.02 0.42 -0.75 4.62 4.34 1x0uB1 PHE 34 HB2 0.04 0.01 0.15 -0.04 3.15 3.31 1x0uB1 PHE 34 HB3 0.05 0.12 0.20 -0.04 3.06 3.39 1x0uB1 PHE 34 HD2 0.08 -0.01 0.02 -0.04 7.28 7.33 1x0uB1 PHE 34 HE2 0.11 -0.01 -0.02 -0.04 7.38 7.42 1x0uB1 PHE 34 HZ 0.08 -0.00 -0.02 -0.04 7.32 7.34 1x0uB1 GLN 35 H 0.05 0.53 -0.13 -0.55 8.47 8.38 1x0uB1 GLN 35 HA -0.23 -0.01 0.34 -0.75 4.36 3.70 1x0uB1 GLN 35 HB2 -0.02 -0.13 0.05 -0.04 2.15 2.01 1x0uB1 GLN 35 HB3 -0.16 0.12 0.15 -0.04 2.02 2.09 1x0uB1 GLN 35 HG2 -0.09 -0.11 -0.26 -0.04 2.40 1.90 1x0uB1 GLN 35 HG3 -0.06 0.20 -0.39 -0.04 2.39 2.10 1x0uB1 GLN 35 HE21 -0.01 -0.03 0.02 -0.04 6.97 6.92 1x0uB1 GLN 35 HE22 -0.01 0.48 0.02 -0.04 7.69 8.14 1x0uB1 HIS 36 H -0.02 0.47 -0.32 -0.55 8.41 8.00 1x0uB1 HIS 36 HA -0.04 0.16 0.51 -0.75 4.63 4.50 1x0uB1 HIS 36 HB2 0.02 0.13 0.22 -0.04 3.26 3.59 1x0uB1 HIS 36 HB3 -0.00 -0.08 0.01 -0.04 3.20 3.10 1x0uB1 HIS 36 HD2 -0.02 0.46 0.04 -0.04 6.97 7.41 1x0uB1 HIS 36 HE1 0.01 -0.04 -0.02 -0.04 7.75 7.66 1x0uB1 SER 37 H 0.06 0.44 -0.16 -0.55 8.46 8.26 1x0uB1 SER 37 HA 0.04 0.02 0.45 -0.75 4.49 4.24 1x0uB1 SER 37 HB2 0.08 -0.07 0.09 -0.04 3.95 4.01 1x0uB1 SER 37 HB3 0.12 0.00 0.13 -0.04 3.93 4.14 1x0uB1 LYS 38 H -0.14 0.38 -0.32 -0.55 8.42 7.78 1x0uB1 LYS 38 HA -0.14 0.05 0.47 -0.75 4.32 3.94 1x0uB1 LYS 38 HB2 -0.25 0.16 0.09 -0.04 1.87 1.83 1x0uB1 LYS 38 HB3 -0.32 -0.03 0.10 -0.04 1.79 1.50 1x0uB1 LYS 38 HG2 -0.34 -0.05 0.01 -0.04 1.46 1.04 1x0uB1 LYS 38 HG3 -0.53 0.18 0.06 -0.04 1.46 1.12 1x0uB1 LYS 38 HD2 -0.48 -0.01 0.00 -0.04 1.69 1.16 1x0uB1 LYS 38 HD3 -0.34 0.00 -0.00 -0.04 1.68 1.30 1x0uB1 LYS 38 HE2 -0.70 -0.02 -0.03 -0.04 2.99 2.19 1x0uB1 LYS 38 HE3 -1.97 -0.01 -0.13 -0.04 2.99 0.85 1x0uB1 GLY 39 H -0.04 0.40 -0.57 -0.55 8.43 7.67 1x0uB1 GLY 39 HA2 -0.04 0.04 0.27 -0.51 4.01 3.77 1x0uB1 GLY 39 HA3 -0.07 0.05 0.67 -0.51 4.01 4.15 1x0uB1 LYS 40 H -0.03 0.32 0.02 -0.55 8.42 8.17 1x0uB1 LYS 40 HA -0.02 0.09 0.99 -0.75 4.32 4.62 1x0uB1 LYS 40 HB2 -0.05 0.03 -0.02 -0.04 1.87 1.80 1x0uB1 LYS 40 HB3 -0.02 0.04 0.03 -0.04 1.79 1.80 1x0uB1 LYS 40 HG2 -0.09 -0.02 -0.17 -0.04 1.46 1.14 1x0uB1 LYS 40 HG3 -0.15 -0.03 -0.39 -0.04 1.46 0.84 1x0uB1 LYS 40 HD2 -0.12 0.02 -0.08 -0.04 1.69 1.47 1x0uB1 LYS 40 HD3 -0.16 -0.01 0.01 -0.04 1.68 1.48 1x0uB1 LYS 40 HE2 -0.02 0.02 -0.00 -0.04 2.99 2.95 1x0uB1 LYS 40 HE3 0.19 0.16 0.01 -0.04 2.99 3.31 1x0uB1 LEU 41 H 0.01 0.07 0.12 -0.55 8.37 8.03 1x0uB1 LEU 41 HA 0.18 0.10 0.48 -0.75 4.35 4.35 1x0uB1 LEU 41 HB2 0.01 0.03 -0.01 -0.04 1.64 1.62 1x0uB1 LEU 41 HB3 0.04 -0.07 0.04 -0.04 1.64 1.62 1x0uB1 LEU 41 HG -0.00 -0.04 0.00 -0.04 1.64 1.56 1x0uB1 LEU 41 HD13 -0.02 0.01 -0.14 -0.04 0.93 0.74 1x0uB1 LEU 41 HD23 -0.01 0.02 -0.07 -0.04 0.89 0.79 1x0uB1 THR 42 H 0.09 0.07 0.14 -0.55 8.28 8.03 1x0uB1 THR 42 HA -0.02 0.19 0.65 -0.75 4.39 4.45 1x0uB1 THR 42 HB -0.02 -0.04 0.15 -0.04 4.32 4.37 1x0uB1 THR 42 HG23 -0.12 0.04 0.04 -0.04 1.22 1.14 1x0uB1 ALA 43 H -0.02 0.13 0.15 -0.55 8.40 8.12 1x0uB1 ALA 43 HA -0.04 0.15 0.34 -0.75 4.34 4.03 1x0uB1 ALA 43 HB3 -0.04 0.08 -0.09 -0.04 1.41 1.32 1x0uB1 ARG 44 H -0.04 0.09 -0.12 -0.55 8.46 7.84 1x0uB1 ARG 44 HA -0.12 0.14 0.38 -0.75 4.34 3.99 1x0uB1 ARG 44 HB2 0.01 -0.05 0.03 -0.04 1.90 1.85 1x0uB1 ARG 44 HB3 0.01 0.08 -0.03 -0.04 1.80 1.82 1x0uB1 ARG 44 HG2 -0.16 0.06 -0.01 -0.04 1.67 1.51 1x0uB1 ARG 44 HG3 -0.10 -0.09 0.01 -0.04 1.67 1.45 1x0uB1 ARG 44 HD2 0.00 0.11 0.07 -0.04 3.22 3.36 1x0uB1 ARG 44 HD3 -0.10 -0.00 0.01 -0.04 3.22 3.09 1x0uB1 GLU 45 H 0.00 -0.00 -0.37 -0.55 8.60 7.68 1x0uB1 GLU 45 HA 0.01 0.12 0.41 -0.75 4.29 4.08 1x0uB1 GLU 45 HB2 0.04 -0.06 0.13 -0.04 2.09 2.16 1x0uB1 GLU 45 HB3 0.03 0.05 -0.01 -0.04 1.99 2.02 1x0uB1 GLU 45 HG2 0.06 0.09 0.01 -0.04 2.34 2.46 1x0uB1 GLU 45 HG3 0.06 -0.05 0.01 -0.04 2.34 2.32 1x0uB1 ARG 46 H -0.03 0.51 -0.23 -0.55 8.46 8.16 1x0uB1 ARG 46 HA -0.04 -0.00 0.41 -0.75 4.34 3.95 1x0uB1 ARG 46 HB2 -0.06 0.15 0.12 -0.04 1.90 2.07 1x0uB1 ARG 46 HB3 -0.07 -0.01 -0.03 -0.04 1.80 1.65 1x0uB1 ARG 46 HG2 -0.03 -0.08 -0.05 -0.04 1.67 1.46 1x0uB1 ARG 46 HG3 -0.02 -0.05 -0.12 -0.04 1.67 1.44 1x0uB1 ARG 46 HD2 -0.03 -0.00 -0.33 -0.04 3.22 2.82 1x0uB1 ARG 46 HD3 -0.04 0.01 -0.10 -0.04 3.22 3.05 1x0uB1 LEU 47 H -0.09 0.50 -0.12 -0.55 8.37 8.11 1x0uB1 LEU 47 HA -0.07 0.04 0.31 -0.75 4.35 3.87 1x0uB1 LEU 47 HB2 -0.20 0.02 0.07 -0.04 1.64 1.49 1x0uB1 LEU 47 HB3 -0.28 0.03 -0.17 -0.04 1.64 1.18 1x0uB1 LEU 47 HG -0.23 0.06 -0.06 -0.04 1.64 1.37 1x0uB1 LEU 47 HD13 -0.90 -0.01 -0.20 -0.04 0.93 -0.22 1x0uB1 LEU 47 HD23 -0.18 0.00 -0.20 -0.04 0.89 0.47 1x0uB1 ALA 48 H -0.03 0.49 -0.27 -0.55 8.40 8.05 1x0uB1 ALA 48 HA 0.05 0.06 0.28 -0.75 4.34 3.98 1x0uB1 ALA 48 HB3 0.01 -0.00 0.07 -0.04 1.41 1.45 1x0uB1 LEU 49 H -0.03 0.29 -0.42 -0.55 8.37 7.66 1x0uB1 LEU 49 HA -0.03 0.01 0.44 -0.75 4.35 4.02 1x0uB1 LEU 49 HB2 -0.06 0.12 0.10 -0.04 1.64 1.75 1x0uB1 LEU 49 HB3 -0.05 -0.07 -0.02 -0.04 1.64 1.45 1x0uB1 LEU 49 HG -0.02 0.27 0.06 -0.04 1.64 1.91 1x0uB1 LEU 49 HD13 -0.03 -0.05 -0.05 -0.04 0.93 0.75 1x0uB1 LEU 49 HD23 -0.02 -0.02 -0.04 -0.04 0.89 0.76 1x0uB1 LEU 50 H -0.10 0.36 -0.12 -0.55 8.37 7.96 1x0uB1 LEU 50 HA -0.20 -0.01 0.35 -0.75 4.35 3.73 1x0uB1 LEU 50 HB2 -0.24 -0.09 0.04 -0.04 1.64 1.31 1x0uB1 LEU 50 HB3 -0.36 0.04 0.11 -0.04 1.64 1.39 1x0uB1 LEU 50 HG -1.13 0.03 -0.37 -0.04 1.64 0.14 1x0uB1 LEU 50 HD13 -0.28 -0.01 -0.05 -0.04 0.93 0.55 1x0uB1 LEU 50 HD23 -0.38 -0.02 -0.14 -0.04 0.89 0.31 1x0uB1 PHE 51 H 0.02 0.55 -0.12 -0.55 8.34 8.24 1x0uB1 PHE 51 HA 0.00 0.16 0.64 -0.75 4.62 4.66 1x0uB1 PHE 51 HB2 0.02 0.01 -0.15 -0.04 3.15 2.98 1x0uB1 PHE 51 HB3 0.03 0.06 0.04 -0.04 3.06 3.14 1x0uB1 PHE 51 HD2 -0.02 0.07 -0.24 -0.04 7.28 7.05 1x0uB1 PHE 51 HE2 0.00 0.03 -0.24 -0.04 7.38 7.14 1x0uB1 PHE 51 HZ 0.18 0.06 -0.35 -0.04 7.32 7.18 1x0uB1 ASP 52 H 0.19 0.64 0.36 -0.55 8.40 9.04 1x0uB1 ASP 52 HA 0.04 0.04 0.51 -0.75 4.63 4.46 1x0uB1 ASP 52 HB2 0.07 -0.01 0.15 -0.04 2.71 2.88 1x0uB1 ASP 52 HB3 0.04 -0.01 0.04 -0.04 2.70 2.72 1x0uB1 ASP 53 H 0.02 0.15 0.22 -0.55 8.40 8.24 1x0uB1 ASP 53 HA 0.01 0.02 0.35 -0.75 4.63 4.25 1x0uB1 ASP 53 HB2 0.01 0.11 -0.10 -0.04 2.71 2.69 1x0uB1 ASP 53 HB3 0.01 -0.01 0.18 -0.04 2.70 2.83 1x0uB1 GLY 54 H 0.06 0.47 -0.62 -0.55 8.43 7.80 1x0uB1 GLY 54 HA2 0.08 0.22 0.24 -0.51 4.01 4.04 1x0uB1 GLY 54 HA3 0.04 -0.09 0.31 -0.51 4.01 3.76 1x0uB1 LYS 55 H 0.04 0.50 -0.49 -0.55 8.42 7.92 1x0uB1 LYS 55 HA -0.02 0.02 0.51 -0.75 4.32 4.07 1x0uB1 LYS 55 HB2 -0.03 0.04 0.08 -0.04 1.87 1.92 1x0uB1 LYS 55 HB3 -0.11 -0.06 -0.06 -0.04 1.79 1.52 1x0uB1 LYS 55 HG2 -0.04 -0.05 -0.02 -0.04 1.46 1.31 1x0uB1 LYS 55 HG3 -0.01 0.18 -0.06 -0.04 1.46 1.53 1x0uB1 LYS 55 HD2 -0.01 -0.04 -0.02 -0.04 1.69 1.58 1x0uB1 LYS 55 HD3 -0.01 0.02 -0.04 -0.04 1.68 1.60 1x0uB1 LYS 55 HE2 -0.05 -0.02 -0.03 -0.04 2.99 2.85 1x0uB1 LYS 55 HE3 -0.02 -0.03 -0.03 -0.04 2.99 2.87 1x0uB1 PHE 56 H -0.07 0.19 0.14 -0.55 8.34 8.05 1x0uB1 PHE 56 HA -0.64 0.20 0.72 -0.75 4.62 4.15 1x0uB1 PHE 56 HB2 -0.27 0.07 -0.40 -0.04 3.15 2.52 1x0uB1 PHE 56 HB3 -0.25 -0.08 -0.06 -0.04 3.06 2.63 1x0uB1 PHE 56 HD2 -0.90 -0.01 -0.33 -0.04 7.28 6.00 1x0uB1 PHE 56 HE2 -0.30 0.00 -0.52 -0.04 7.38 6.52 1x0uB1 PHE 56 HZ -0.08 0.18 -0.22 -0.04 7.32 7.15 1x0uB1 ASN 57 H -1.49 0.81 0.28 -0.55 8.53 7.58 1x0uB1 ASN 57 HA -0.68 0.05 0.84 -0.75 4.76 4.21 1x0uB1 ASN 57 HB2 -3.29 0.00 0.23 -0.04 2.88 -0.21 1x0uB1 ASN 57 HB3 -1.42 -0.00 0.06 -0.04 2.79 1.39 1x0uB1 ASN 57 HD21 -0.30 -0.01 -0.06 -0.04 7.03 6.62 1x0uB1 ASN 57 HD22 -0.42 -0.01 -0.00 -0.04 7.74 7.27 1x0uB1 GLU 58 H -0.39 0.13 0.19 -0.55 8.60 7.97 1x0uB1 GLU 58 HA -0.29 0.32 0.78 -0.75 4.29 4.35 1x0uB1 GLU 58 HB2 -0.17 0.01 0.09 -0.04 2.09 1.97 1x0uB1 GLU 58 HB3 -0.18 -0.12 -0.07 -0.04 1.99 1.58 1x0uB1 GLU 58 HG2 -0.03 0.14 0.11 -0.04 2.34 2.53 1x0uB1 GLU 58 HG3 0.11 -0.01 -0.11 -0.04 2.34 2.29 1x0uB1 ILE 59 H -0.04 0.68 0.35 -0.55 8.25 8.69 1x0uB1 ILE 59 HA -0.01 0.10 0.86 -0.75 4.18 4.38 1x0uB1 ILE 59 HB 0.08 -0.06 0.03 -0.04 1.89 1.90 1x0uB1 ILE 59 HG12 0.09 0.17 -0.15 -0.04 1.49 1.56 1x0uB1 ILE 59 HG13 0.07 -0.03 -0.16 -0.04 1.21 1.05 1x0uB1 ILE 59 HG23 0.20 0.02 -0.16 -0.04 0.93 0.95 1x0uB1 ILE 59 HD13 0.19 0.01 -0.15 -0.04 0.88 0.89 1x0uB1 MET 60 H 0.01 0.16 0.14 -0.55 8.47 8.22 1x0uB1 MET 60 HA 0.02 -0.04 0.37 -0.75 4.52 4.11 1x0uB1 MET 60 HB2 0.02 0.21 -0.01 -0.04 2.15 2.33 1x0uB1 MET 60 HB3 0.03 -0.08 0.18 -0.04 2.03 2.12 1x0uB1 MET 60 HG2 0.04 -0.01 0.04 -0.04 2.63 2.66 1x0uB1 MET 60 HG3 0.04 -0.03 -0.07 -0.04 2.56 2.45 1x0uB1 MET 60 HE3 0.03 -0.02 -0.06 -0.04 2.10 2.02 1x0uB1 THR 61 H -0.14 0.08 -0.20 -0.55 8.28 7.47 1x0uB1 THR 61 HA -0.15 0.24 0.47 -0.75 4.39 4.20 1x0uB1 THR 61 HB -0.29 0.06 -0.00 -0.04 4.32 4.04 1x0uB1 THR 61 HG23 -0.32 -0.01 -0.08 -0.04 1.22 0.76 1x0uB1 PHE 62 H -0.03 -0.02 -0.19 -0.55 8.34 7.56 1x0uB1 PHE 62 HA -0.02 0.24 0.86 -0.75 4.62 4.94 1x0uB1 PHE 62 HB2 -0.06 -0.02 -0.02 -0.04 3.15 3.01 1x0uB1 PHE 62 HB3 -0.13 0.02 0.06 -0.04 3.06 2.97 1x0uB1 PHE 62 HD2 -0.42 0.01 -0.04 -0.04 7.28 6.79 1x0uB1 PHE 62 HE2 -0.20 0.03 -0.11 -0.04 7.38 7.06 1x0uB1 PHE 62 HZ -0.11 0.02 -0.06 -0.04 7.32 7.13 1x0uB1 ALA 63 H 0.10 0.12 -0.30 -0.55 8.40 7.77 1x0uB1 ALA 63 HA 0.13 0.01 0.34 -0.75 4.34 4.07 1x0uB1 ALA 63 HB3 0.06 0.04 0.03 -0.04 1.41 1.50 1x0uB1 THR 64 H 0.11 0.16 0.19 -0.55 8.28 8.18 1x0uB1 THR 64 HA 0.11 0.19 0.98 -0.75 4.39 4.91 1x0uB1 THR 64 HB 0.02 -0.07 0.06 -0.04 4.32 4.29 1x0uB1 THR 64 HG23 0.14 0.12 -0.29 -0.04 1.22 1.14 1x0uB1 THR 65 H 0.05 0.12 0.18 -0.55 8.28 8.08 1x0uB1 THR 65 HA 0.04 -0.09 0.50 -0.75 4.39 4.08 1x0uB1 THR 65 HB 0.05 -0.01 0.20 -0.04 4.32 4.51 1x0uB1 THR 65 HG23 0.02 0.06 0.05 -0.04 1.22 1.31 1x0uB1 ARG 66 H 0.02 -0.05 0.24 -0.55 8.46 8.11 1x0uB1 ARG 66 HA 0.01 0.28 0.74 -0.75 4.34 4.62 1x0uB1 ARG 66 HB2 0.01 -0.09 0.05 -0.04 1.90 1.84 1x0uB1 ARG 66 HB3 0.01 0.04 0.11 -0.04 1.80 1.92 1x0uB1 ARG 66 HG2 0.02 0.10 -0.11 -0.04 1.67 1.64 1x0uB1 ARG 66 HG3 0.02 -0.03 -0.11 -0.04 1.67 1.52 1x0uB1 ARG 66 HD2 0.02 0.03 -0.02 -0.04 3.22 3.21 1x0uB1 ARG 66 HD3 0.02 -0.07 -0.00 -0.04 3.22 3.12 1x0uB1 ALA 67 H 0.02 -0.14 0.03 -0.55 8.40 7.77 1x0uB1 ALA 67 HA 0.02 0.06 0.44 -0.75 4.34 4.10 1x0uB1 ALA 67 HB3 0.03 -0.01 0.08 -0.04 1.41 1.47 1x0uB1 THR 68 H 0.02 0.07 0.17 -0.55 8.28 7.98 1x0uB1 THR 68 HA -0.00 0.24 0.76 -0.75 4.39 4.63 1x0uB1 THR 68 HB -0.01 0.16 -0.05 -0.04 4.32 4.38 1x0uB1 THR 68 HG23 -0.01 -0.01 -0.02 -0.04 1.22 1.14 1x0uB1 GLU 69 H 0.05 0.08 0.05 -0.55 8.60 8.23 1x0uB1 GLU 69 HA -0.11 0.21 0.98 -0.75 4.29 4.62 1x0uB1 GLU 69 HB2 0.19 0.16 0.11 -0.04 2.09 2.51 1x0uB1 GLU 69 HB3 -0.24 0.03 0.13 -0.04 1.99 1.87 1x0uB1 GLU 69 HG2 -0.04 0.07 -0.11 -0.04 2.34 2.22 1x0uB1 GLU 69 HG3 0.03 -0.16 0.07 -0.04 2.34 2.23 1x0uB1 PHE 70 H -0.38 0.20 0.20 -0.55 8.34 7.81 1x0uB1 PHE 70 HA 0.00 0.08 0.37 -0.75 4.62 4.31 1x0uB1 PHE 70 HB2 0.00 0.17 0.09 -0.04 3.15 3.38 1x0uB1 PHE 70 HB3 0.01 0.02 0.26 -0.04 3.06 3.30 1x0uB1 PHE 70 HD2 0.00 0.09 -0.06 -0.04 7.28 7.28 1x0uB1 PHE 70 HE2 0.01 0.03 0.01 -0.04 7.38 7.38 1x0uB1 PHE 70 HZ 0.01 0.02 0.01 -0.04 7.32 7.32 1x0uB1 GLY 71 H 0.00 0.12 -0.18 -0.55 8.43 7.82 1x0uB1 GLY 71 HA2 0.01 0.04 0.30 -0.51 4.01 3.85 1x0uB1 GLY 71 HA3 0.05 0.22 0.57 -0.51 4.01 4.34 1x0uB1 LEU 72 H 0.07 0.31 -0.63 -0.55 8.37 7.57 1x0uB1 LEU 72 HA 0.01 0.25 0.41 -0.75 4.35 4.27 1x0uB1 LEU 72 HB2 0.05 -0.06 -0.25 -0.04 1.64 1.34 1x0uB1 LEU 72 HB3 0.03 -0.01 -0.02 -0.04 1.64 1.60 1x0uB1 LEU 72 HG 0.09 0.09 -0.06 -0.04 1.64 1.72 1x0uB1 LEU 72 HD13 0.06 -0.04 -0.08 -0.04 0.93 0.83 1x0uB1 LEU 72 HD23 0.06 0.00 0.01 -0.04 0.89 0.92 1x0uB1 ASP 73 H -0.01 -0.09 -0.66 -0.55 8.40 7.09 1x0uB1 ASP 73 HA -0.02 0.29 0.48 -0.75 4.63 4.63 1x0uB1 ASP 73 HB2 -0.02 0.04 0.10 -0.04 2.71 2.78 1x0uB1 ASP 73 HB3 -0.02 -0.05 0.13 -0.04 2.70 2.72 1x0uB1 LYS 74 H -0.04 0.16 -0.34 -0.55 8.42 7.65 1x0uB1 LYS 74 HA -0.06 0.22 0.88 -0.75 4.32 4.60 1x0uB1 LYS 74 HB2 -0.04 -0.02 0.07 -0.04 1.87 1.84 1x0uB1 LYS 74 HB3 -0.05 0.00 -0.01 -0.04 1.79 1.69 1x0uB1 LYS 74 HG2 -0.04 0.09 -0.07 -0.04 1.46 1.40 1x0uB1 LYS 74 HG3 -0.03 -0.11 -0.31 -0.04 1.46 0.97 1x0uB1 LYS 74 HD2 -0.02 -0.05 -0.03 -0.04 1.69 1.55 1x0uB1 LYS 74 HD3 -0.03 0.02 -0.02 -0.04 1.68 1.61 1x0uB1 LYS 74 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1x0uB1 LYS 74 HE3 -0.02 0.03 -0.03 -0.04 2.99 2.93 1x0uB1 GLN 75 H -0.06 0.39 0.14 -0.55 8.47 8.39 1x0uB1 GLN 75 HA -0.22 0.12 0.72 -0.75 4.36 4.22 1x0uB1 GLN 75 HB2 -0.07 -0.02 0.09 -0.04 2.15 2.12 1x0uB1 GLN 75 HB3 -0.04 0.04 0.17 -0.04 2.02 2.14 1x0uB1 GLN 75 HG2 -0.51 0.05 -0.25 -0.04 2.40 1.64 1x0uB1 GLN 75 HG3 -0.07 0.01 0.00 -0.04 2.39 2.28 1x0uB1 GLN 75 HE21 0.21 -0.06 0.02 -0.04 6.97 7.10 1x0uB1 GLN 75 HE22 0.23 0.04 0.01 -0.04 7.69 7.93 1x0uB1 ARG 76 H -0.39 0.31 0.15 -0.55 8.46 7.98 1x0uB1 ARG 76 HA -0.22 0.08 0.90 -0.75 4.34 4.34 1x0uB1 ARG 76 HB2 -0.20 0.03 -0.05 -0.04 1.90 1.64 1x0uB1 ARG 76 HB3 -0.12 -0.08 -0.06 -0.04 1.80 1.50 1x0uB1 ARG 76 HG2 -0.06 -0.00 -0.08 -0.04 1.67 1.48 1x0uB1 ARG 76 HG3 -0.10 -0.06 -0.73 -0.04 1.67 0.74 1x0uB1 ARG 76 HD2 -0.06 -0.05 -0.13 -0.04 3.22 2.93 1x0uB1 ARG 76 HD3 -0.03 0.01 -0.04 -0.04 3.22 3.12 1x0uB1 PHE 77 H 0.05 0.10 0.15 -0.55 8.34 8.08 1x0uB1 PHE 77 HA -0.10 0.24 0.98 -0.75 4.62 4.99 1x0uB1 PHE 77 HB2 0.01 -0.13 0.06 -0.04 3.15 3.04 1x0uB1 PHE 77 HB3 0.02 0.14 -0.05 -0.04 3.06 3.13 1x0uB1 PHE 77 HD2 -0.01 0.10 -0.05 -0.04 7.28 7.28 1x0uB1 PHE 77 HE2 -0.01 0.05 -0.01 -0.04 7.38 7.36 1x0uB1 PHE 77 HZ -0.01 -0.00 0.01 -0.04 7.32 7.28 1x0uB1 TYR 78 H 0.03 0.19 0.15 -0.55 8.29 8.10 1x0uB1 TYR 78 HA 0.14 0.13 0.32 -0.75 4.56 4.39 1x0uB1 TYR 78 HB2 0.18 -0.02 0.20 -0.04 3.06 3.39 1x0uB1 TYR 78 HB3 0.29 0.12 0.09 -0.04 2.98 3.44 1x0uB1 TYR 78 HD2 0.15 0.12 0.04 -0.04 7.15 7.42 1x0uB1 TYR 78 HE2 -0.03 -0.00 0.01 -0.04 6.85 6.78 1x0uB1 GLY 79 H 0.22 0.31 -0.27 -0.55 8.43 8.15 1x0uB1 GLY 79 HA2 0.05 0.09 0.32 -0.51 4.01 3.97 1x0uB1 GLY 79 HA3 0.06 0.11 0.70 -0.51 4.01 4.36 1x0uB1 ASP 80 H 0.15 0.53 -0.36 -0.55 8.40 8.17 1x0uB1 ASP 80 HA 0.15 -0.01 0.34 -0.75 4.63 4.35 1x0uB1 ASP 80 HB2 0.09 0.11 -0.22 -0.04 2.71 2.65 1x0uB1 ASP 80 HB3 0.09 0.11 -0.10 -0.04 2.70 2.76 1x0uB1 GLY 81 H 0.05 0.17 -0.38 -0.55 8.43 7.73 1x0uB1 GLY 81 HA2 0.01 -0.06 0.37 -0.51 4.01 3.82 1x0uB1 GLY 81 HA3 0.16 0.23 0.82 -0.51 4.01 4.71 1x0uB1 VAL 82 H -0.11 0.51 -0.06 -0.55 8.24 8.03 1x0uB1 VAL 82 HA -0.13 0.15 0.86 -0.75 4.13 4.26 1x0uB1 VAL 82 HB -1.20 -0.00 -0.26 -0.04 2.12 0.61 1x0uB1 VAL 82 HG13 -0.35 0.05 -0.06 -0.04 0.97 0.58 1x0uB1 VAL 82 HG23 -0.09 -0.00 -0.28 -0.04 0.95 0.54 1x0uB1 VAL 83 H -0.04 0.53 0.21 -0.55 8.24 8.39 1x0uB1 VAL 83 HA -0.03 0.19 0.94 -0.75 4.13 4.47 1x0uB1 VAL 83 HB -0.12 -0.02 0.15 -0.04 2.12 2.08 1x0uB1 VAL 83 HG13 -0.12 0.01 -0.18 -0.04 0.97 0.64 1x0uB1 VAL 83 HG23 -0.11 -0.02 -0.10 -0.04 0.95 0.68 1x0uB1 THR 84 H 0.07 0.28 0.18 -0.55 8.28 8.25 1x0uB1 THR 84 HA 0.27 0.37 1.19 -0.75 4.39 5.48 1x0uB1 THR 84 HB 0.18 0.06 0.03 -0.04 4.32 4.55 1x0uB1 THR 84 HG23 0.09 -0.04 -0.41 -0.04 1.22 0.82 1x0uB1 GLY 85 H 0.32 0.54 0.37 -0.55 8.43 9.12 1x0uB1 GLY 85 HA2 -0.03 -0.05 0.40 -0.51 4.01 3.83 1x0uB1 GLY 85 HA3 -0.72 0.28 0.66 -0.51 4.01 3.72 1x0uB1 TRP 86 H -1.42 0.50 0.37 -0.55 7.97 6.88 1x0uB1 TRP 86 HA -0.69 0.25 0.96 -0.75 4.62 4.39 1x0uB1 TRP 86 HB2 -1.08 0.12 -0.05 -0.04 3.23 2.17 1x0uB1 TRP 86 HB3 -2.47 -0.05 -0.21 -0.04 3.23 0.47 1x0uB1 TRP 86 HD1 -0.31 0.09 -0.24 -0.04 7.22 6.72 1x0uB1 TRP 86 HE1 -0.19 -0.02 -0.12 -0.04 10.20 9.83 1x0uB1 TRP 86 HE3 -0.47 -0.05 -0.07 -0.04 7.59 6.95 1x0uB1 TRP 86 HZ2 -0.13 -0.02 -0.04 -0.04 7.44 7.21 1x0uB1 TRP 86 HZ3 -0.12 -0.03 -0.11 -0.04 7.13 6.83 1x0uB1 TRP 86 HH2 -0.11 -0.03 -0.05 -0.04 7.19 6.96 1x0uB1 GLY 87 H -0.17 0.71 0.36 -0.55 8.43 8.78 1x0uB1 GLY 87 HA2 -0.49 0.02 0.52 -0.51 4.01 3.56 1x0uB1 GLY 87 HA3 -0.81 0.14 0.39 -0.51 4.01 3.22 1x0uB1 LYS 88 H 0.12 0.17 0.18 -0.55 8.42 8.35 1x0uB1 LYS 88 HA 0.20 0.48 0.95 -0.75 4.32 5.19 1x0uB1 LYS 88 HB2 0.09 -0.07 0.04 -0.04 1.87 1.89 1x0uB1 LYS 88 HB3 0.09 -0.14 -0.24 -0.04 1.79 1.46 1x0uB1 LYS 88 HG2 0.10 0.10 -0.48 -0.04 1.46 1.15 1x0uB1 LYS 88 HG3 0.11 -0.07 -0.34 -0.04 1.46 1.11 1x0uB1 LYS 88 HD2 0.05 -0.07 -0.09 -0.04 1.69 1.54 1x0uB1 LYS 88 HD3 0.06 0.05 -0.15 -0.04 1.68 1.59 1x0uB1 LYS 88 HE2 0.06 0.10 -0.09 -0.04 2.99 3.02 1x0uB1 LYS 88 HE3 0.09 -0.04 -0.12 -0.04 2.99 2.89 1x0uB1 VAL 89 H 0.12 0.98 0.20 -0.55 8.24 8.99 1x0uB1 VAL 89 HA 0.01 0.12 0.92 -0.75 4.13 4.42 1x0uB1 VAL 89 HB -0.01 0.10 0.10 -0.04 2.12 2.27 1x0uB1 VAL 89 HG13 -0.11 0.04 -0.08 -0.04 0.97 0.78 1x0uB1 VAL 89 HG23 -0.21 0.02 -0.26 -0.04 0.95 0.45 1x0uB1 ASP 90 H 0.01 0.14 0.07 -0.55 8.40 8.07 1x0uB1 ASP 90 HA -0.00 -0.02 0.33 -0.75 4.63 4.18 1x0uB1 ASP 90 HB2 -0.03 0.28 -0.07 -0.04 2.71 2.85 1x0uB1 ASP 90 HB3 -0.02 0.00 0.22 -0.04 2.70 2.86 1x0uB1 GLY 91 H 0.04 -0.00 -0.25 -0.55 8.43 7.66 1x0uB1 GLY 91 HA2 0.03 -0.06 0.24 -0.51 4.01 3.72 1x0uB1 GLY 91 HA3 0.02 0.14 0.45 -0.51 4.01 4.11 1x0uB1 ARG 92 H 0.04 0.37 -0.66 -0.55 8.46 7.66 1x0uB1 ARG 92 HA 0.05 0.14 0.90 -0.75 4.34 4.67 1x0uB1 ARG 92 HB2 0.03 0.10 0.06 -0.04 1.90 2.05 1x0uB1 ARG 92 HB3 0.04 0.09 0.04 -0.04 1.80 1.93 1x0uB1 ARG 92 HG2 0.02 -0.04 -0.06 -0.04 1.67 1.55 1x0uB1 ARG 92 HG3 0.02 0.05 -0.13 -0.04 1.67 1.56 1x0uB1 ARG 92 HD2 -0.00 -0.06 0.03 -0.04 3.22 3.15 1x0uB1 ARG 92 HD3 -0.01 0.04 -0.00 -0.04 3.22 3.21 1x0uB1 THR 93 H 0.07 0.16 0.19 -0.55 8.28 8.15 1x0uB1 THR 93 HA 0.16 0.13 0.63 -0.75 4.39 4.55 1x0uB1 THR 93 HB 0.07 0.08 0.14 -0.04 4.32 4.57 1x0uB1 THR 93 HG23 0.08 -0.01 -0.15 -0.04 1.22 1.10 1x0uB1 VAL 94 H 0.25 0.57 0.41 -0.55 8.24 8.92 1x0uB1 VAL 94 HA 0.25 0.22 0.69 -0.75 4.13 4.53 1x0uB1 VAL 94 HB 0.14 0.08 0.03 -0.04 2.12 2.33 1x0uB1 VAL 94 HG13 0.12 0.02 -0.36 -0.04 0.97 0.72 1x0uB1 VAL 94 HG23 0.27 0.02 -0.29 -0.04 0.95 0.91 1x0uB1 PHE 95 H 0.42 0.78 0.26 -0.55 8.34 9.24 1x0uB1 PHE 95 HA 0.24 0.11 1.05 -0.75 4.62 5.27 1x0uB1 PHE 95 HB2 0.03 0.21 0.15 -0.04 3.15 3.50 1x0uB1 PHE 95 HB3 0.06 -0.10 0.09 -0.04 3.06 3.07 1x0uB1 PHE 95 HD2 0.07 -0.00 -0.04 -0.04 7.28 7.27 1x0uB1 PHE 95 HE2 -0.07 -0.03 -0.13 -0.04 7.38 7.10 1x0uB1 PHE 95 HZ -0.43 -0.04 -0.14 -0.04 7.32 6.67 1x0uB1 ALA 96 H 0.37 0.54 0.40 -0.55 8.40 9.16 1x0uB1 ALA 96 HA 0.15 0.01 0.58 -0.75 4.34 4.33 1x0uB1 ALA 96 HB3 0.30 0.04 -0.05 -0.04 1.41 1.66 1x0uB1 TYR 97 H -0.14 0.46 0.40 -0.55 8.29 8.46 1x0uB1 TYR 97 HA 0.08 0.43 1.01 -0.75 4.56 5.32 1x0uB1 TYR 97 HB2 0.02 -0.06 -0.02 -0.04 3.06 2.97 1x0uB1 TYR 97 HB3 0.09 0.02 -0.05 -0.04 2.98 3.00 1x0uB1 TYR 97 HD2 0.06 0.02 -0.24 -0.04 7.15 6.95 1x0uB1 TYR 97 HE2 0.21 0.02 -0.19 -0.04 6.85 6.85 1x0uB1 ALA 98 H 0.09 0.39 0.21 -0.55 8.40 8.53 1x0uB1 ALA 98 HA -0.03 0.31 0.90 -0.75 4.34 4.76 1x0uB1 ALA 98 HB3 -0.10 -0.01 0.05 -0.04 1.41 1.31 1x0uB1 GLN 99 H 0.11 0.43 0.23 -0.55 8.47 8.70 1x0uB1 GLN 99 HA 0.03 0.19 0.77 -0.75 4.36 4.59 1x0uB1 GLN 99 HB2 0.12 -0.19 0.08 -0.04 2.15 2.12 1x0uB1 GLN 99 HB3 0.18 0.17 0.07 -0.04 2.02 2.40 1x0uB1 GLN 99 HG2 0.25 0.05 -0.05 -0.04 2.40 2.60 1x0uB1 GLN 99 HG3 0.36 0.03 -0.01 -0.04 2.39 2.73 1x0uB1 GLN 99 HE21 0.15 -0.07 -0.07 -0.04 6.97 6.94 1x0uB1 GLN 99 HE22 0.48 0.03 -0.10 -0.04 7.69 8.06 1x0uB1 ASP 100 H 0.03 0.88 0.35 -0.55 8.40 9.11 1x0uB1 ASP 100 HA 0.02 0.05 0.94 -0.75 4.63 4.88 1x0uB1 ASP 100 HB2 -0.02 0.10 -0.03 -0.04 2.71 2.72 1x0uB1 ASP 100 HB3 -0.03 -0.02 0.18 -0.04 2.70 2.79 1x0uB1 PHE 101 H 0.15 0.26 0.12 -0.55 8.34 8.32 1x0uB1 PHE 101 HA -0.05 0.12 0.22 -0.75 4.62 4.15 1x0uB1 PHE 101 HB2 -0.08 0.16 0.03 -0.04 3.15 3.22 1x0uB1 PHE 101 HB3 -0.05 -0.01 0.03 -0.04 3.06 2.99 1x0uB1 PHE 101 HD2 -0.09 0.03 -0.29 -0.04 7.28 6.89 1x0uB1 PHE 101 HE2 -0.04 0.02 -0.06 -0.04 7.38 7.26 1x0uB1 PHE 101 HZ 0.02 0.01 -0.00 -0.04 7.32 7.31 1x0uB1 THR 102 H 0.05 0.08 -0.27 -0.55 8.28 7.59 1x0uB1 THR 102 HA 0.05 0.12 0.35 -0.75 4.39 4.15 1x0uB1 THR 102 HB -0.02 -0.01 0.09 -0.04 4.32 4.34 1x0uB1 THR 102 HG23 0.03 0.04 -0.09 -0.04 1.22 1.16 1x0uB1 VAL 103 H -0.16 0.47 -0.54 -0.55 8.24 7.47 1x0uB1 VAL 103 HA -0.65 0.16 0.87 -0.75 4.13 3.75 1x0uB1 VAL 103 HB -0.11 0.17 0.23 -0.04 2.12 2.37 1x0uB1 VAL 103 HG13 -0.08 -0.01 -0.24 -0.04 0.97 0.59 1x0uB1 VAL 103 HG23 -0.24 -0.02 -0.13 -0.04 0.95 0.53 1x0uB1 LEU 104 H -0.30 0.25 0.08 -0.55 8.37 7.85 1x0uB1 LEU 104 HA -0.13 0.05 0.34 -0.75 4.35 3.86 1x0uB1 LEU 104 HB2 -0.07 0.16 -0.07 -0.04 1.64 1.61 1x0uB1 LEU 104 HB3 -0.06 -0.06 0.19 -0.04 1.64 1.67 1x0uB1 LEU 104 HG 0.03 -0.03 -0.04 -0.04 1.64 1.56 1x0uB1 LEU 104 HD13 0.12 0.01 -0.04 -0.04 0.93 0.98 1x0uB1 LEU 104 HD23 0.07 0.01 0.04 -0.04 0.89 0.98 1x0uB1 GLY 105 H -0.43 0.23 -0.16 -0.55 8.43 7.52 1x0uB1 GLY 105 HA2 -1.62 0.11 0.34 -0.51 4.01 2.33 1x0uB1 GLY 105 HA3 -0.53 -0.01 0.41 -0.51 4.01 3.37 1x0uB1 GLY 106 H -0.30 0.34 -0.40 -0.55 8.43 7.52 1x0uB1 GLY 106 HA2 -0.03 0.15 0.30 -0.51 4.01 3.93 1x0uB1 GLY 106 HA3 -0.04 0.14 0.39 -0.51 4.01 3.99 1x0uB1 SER 107 H -0.17 0.41 -0.47 -0.55 8.46 7.68 1x0uB1 SER 107 HA -0.11 0.08 0.44 -0.75 4.49 4.13 1x0uB1 SER 107 HB2 -0.10 -0.11 -0.32 -0.04 3.95 3.37 1x0uB1 SER 107 HB3 -0.11 0.04 0.05 -0.04 3.93 3.86 1x0uB1 LEU 108 H -0.21 0.43 0.16 -0.55 8.37 8.21 1x0uB1 LEU 108 HA -1.08 0.17 0.52 -0.75 4.35 3.21 1x0uB1 LEU 108 HB2 -0.52 0.05 0.01 -0.04 1.64 1.13 1x0uB1 LEU 108 HB3 -0.73 -0.15 0.11 -0.04 1.64 0.83 1x0uB1 LEU 108 HG -0.53 0.10 -0.26 -0.04 1.64 0.91 1x0uB1 LEU 108 HD13 -0.37 0.02 -0.13 -0.04 0.93 0.41 1x0uB1 LEU 108 HD23 -1.49 0.01 -0.17 -0.04 0.89 -0.81 1x0uB1 GLY 109 H -0.39 0.38 0.24 -0.55 8.43 8.11 1x0uB1 GLY 109 HA2 -0.12 0.05 0.62 -0.51 4.01 4.06 1x0uB1 GLY 109 HA3 -0.06 0.04 0.37 -0.51 4.01 3.85 1x0uB1 GLU 110 H -0.04 0.11 0.15 -0.55 8.60 8.27 1x0uB1 GLU 110 HA -0.07 0.17 0.42 -0.75 4.29 4.05 1x0uB1 GLU 110 HB2 -0.03 0.03 0.06 -0.04 2.09 2.12 1x0uB1 GLU 110 HB3 -0.01 -0.11 0.17 -0.04 1.99 1.99 1x0uB1 GLU 110 HG2 -0.01 0.03 -0.25 -0.04 2.34 2.06 1x0uB1 GLU 110 HG3 -0.03 0.07 0.02 -0.04 2.34 2.37 1x0uB1 THR 111 H 0.01 0.03 -0.05 -0.55 8.28 7.72 1x0uB1 THR 111 HA 0.02 0.13 0.38 -0.75 4.39 4.16 1x0uB1 THR 111 HB 0.05 -0.07 -0.17 -0.04 4.32 4.09 1x0uB1 THR 111 HG23 0.05 0.04 -0.33 -0.04 1.22 0.93 1x0uB1 HIS 112 H 0.10 -0.05 -0.33 -0.55 8.41 7.58 1x0uB1 HIS 112 HA -0.02 0.17 0.31 -0.75 4.63 4.33 1x0uB1 HIS 112 HB2 -0.03 0.31 0.14 -0.04 3.26 3.64 1x0uB1 HIS 112 HB3 -0.08 -0.13 0.13 -0.04 3.20 3.08 1x0uB1 HIS 112 HD2 -0.15 -0.02 -0.64 -0.04 6.97 6.11 1x0uB1 HIS 112 HE1 -0.03 0.09 -0.12 -0.04 7.75 7.65 1x0uB1 ALA 113 H -0.00 0.41 -0.40 -0.55 8.40 7.86 1x0uB1 ALA 113 HA -0.03 0.06 0.45 -0.75 4.34 4.06 1x0uB1 ALA 113 HB3 -0.16 0.07 0.06 -0.04 1.41 1.33 1x0uB1 ASN 114 H -0.01 0.49 -0.04 -0.55 8.53 8.42 1x0uB1 ASN 114 HA -0.01 0.01 0.35 -0.75 4.76 4.36 1x0uB1 ASN 114 HB2 0.01 0.08 0.12 -0.04 2.88 3.04 1x0uB1 ASN 114 HB3 0.01 -0.02 0.08 -0.04 2.79 2.81 1x0uB1 ASN 114 HD21 -0.01 -0.06 -0.05 -0.04 7.03 6.86 1x0uB1 ASN 114 HD22 0.00 -0.05 -0.06 -0.04 7.74 7.60 1x0uB1 LYS 115 H 0.00 0.30 -0.66 -0.55 8.42 7.51 1x0uB1 LYS 115 HA 0.03 0.04 0.49 -0.75 4.32 4.12 1x0uB1 LYS 115 HB2 -0.04 0.12 0.06 -0.04 1.87 1.97 1x0uB1 LYS 115 HB3 -0.00 -0.01 -0.08 -0.04 1.79 1.66 1x0uB1 LYS 115 HG2 0.02 -0.07 0.00 -0.04 1.46 1.37 1x0uB1 LYS 115 HG3 0.02 0.03 -0.07 -0.04 1.46 1.39 1x0uB1 LYS 115 HD2 0.02 -0.08 0.04 -0.04 1.69 1.63 1x0uB1 LYS 115 HD3 -0.02 0.00 -0.04 -0.04 1.68 1.58 1x0uB1 LYS 115 HE2 -0.04 -0.12 -0.02 -0.04 2.99 2.77 1x0uB1 LYS 115 HE3 -0.00 0.02 0.10 -0.04 2.99 3.07 1x0uB1 ILE 116 H -0.03 0.36 -0.13 -0.55 8.25 7.90 1x0uB1 ILE 116 HA 0.01 0.05 0.40 -0.75 4.18 3.89 1x0uB1 ILE 116 HB -0.11 0.10 0.15 -0.04 1.89 1.99 1x0uB1 ILE 116 HG12 -0.45 -0.05 -0.06 -0.04 1.49 0.89 1x0uB1 ILE 116 HG13 -0.18 0.15 0.04 -0.04 1.21 1.17 1x0uB1 ILE 116 HG23 -0.21 -0.01 -0.14 -0.04 0.93 0.54 1x0uB1 ILE 116 HD13 -0.33 -0.03 -0.09 -0.04 0.88 0.38 1x0uB1 VAL 117 H 0.01 0.56 -0.14 -0.55 8.24 8.13 1x0uB1 VAL 117 HA 0.09 0.08 0.32 -0.75 4.13 3.88 1x0uB1 VAL 117 HB 0.01 0.01 0.08 -0.04 2.12 2.18 1x0uB1 VAL 117 HG13 0.01 0.00 -0.19 -0.04 0.97 0.75 1x0uB1 VAL 117 HG23 -0.04 0.05 -0.21 -0.04 0.95 0.71 1x0uB1 ARG 118 H 0.05 0.50 -0.23 -0.55 8.46 8.23 1x0uB1 ARG 118 HA 0.04 -0.01 0.34 -0.75 4.34 3.96 1x0uB1 ARG 118 HB2 0.04 0.00 0.12 -0.04 1.90 2.03 1x0uB1 ARG 118 HB3 0.06 0.12 0.13 -0.04 1.80 2.06 1x0uB1 ARG 118 HG2 0.06 -0.06 -0.04 -0.04 1.67 1.59 1x0uB1 ARG 118 HG3 0.09 0.03 -0.30 -0.04 1.67 1.45 1x0uB1 ARG 118 HD2 0.03 -0.01 -0.00 -0.04 3.22 3.20 1x0uB1 ARG 118 HD3 0.03 -0.01 0.08 -0.04 3.22 3.27 1x0uB1 ALA 119 H 0.10 0.42 -0.44 -0.55 8.40 7.93 1x0uB1 ALA 119 HA 0.20 -0.01 0.35 -0.75 4.34 4.12 1x0uB1 ALA 119 HB3 0.21 0.04 0.08 -0.04 1.41 1.70 1x0uB1 TYR 120 H 0.19 0.46 -0.22 -0.55 8.29 8.17 1x0uB1 TYR 120 HA -0.03 0.06 0.38 -0.75 4.56 4.22 1x0uB1 TYR 120 HB2 0.02 0.07 0.19 -0.04 3.06 3.29 1x0uB1 TYR 120 HB3 0.01 -0.01 -0.06 -0.04 2.98 2.88 1x0uB1 TYR 120 HD2 0.05 0.07 -0.08 -0.04 7.15 7.16 1x0uB1 TYR 120 HE2 0.18 -0.00 -0.12 -0.04 6.85 6.88 1x0uB1 GLU 121 H 0.06 0.51 -0.12 -0.55 8.60 8.50 1x0uB1 GLU 121 HA 0.01 0.05 0.41 -0.75 4.29 4.00 1x0uB1 GLU 121 HB2 0.00 0.05 0.17 -0.04 2.09 2.27 1x0uB1 GLU 121 HB3 -0.02 -0.04 -0.02 -0.04 1.99 1.87 1x0uB1 GLU 121 HG2 0.01 0.01 -0.01 -0.04 2.34 2.30 1x0uB1 GLU 121 HG3 0.03 0.06 -0.07 -0.04 2.34 2.33 1x0uB1 LEU 122 H -0.13 0.61 -0.07 -0.55 8.37 8.24 1x0uB1 LEU 122 HA -0.17 -0.01 0.39 -0.75 4.35 3.80 1x0uB1 LEU 122 HB2 -0.31 0.13 0.14 -0.04 1.64 1.57 1x0uB1 LEU 122 HB3 -0.31 -0.02 -0.05 -0.04 1.64 1.22 1x0uB1 LEU 122 HG -0.02 0.00 0.03 -0.04 1.64 1.61 1x0uB1 LEU 122 HD13 0.18 -0.02 -0.06 -0.04 0.93 0.98 1x0uB1 LEU 122 HD23 -0.07 -0.01 -0.02 -0.04 0.89 0.75 1x0uB1 ALA 123 H -0.69 0.59 -0.11 -0.55 8.40 7.65 1x0uB1 ALA 123 HA -0.68 -0.03 0.35 -0.75 4.34 3.22 1x0uB1 ALA 123 HB3 -0.41 0.09 0.06 -0.04 1.41 1.12 1x0uB1 LEU 124 H -0.13 0.47 -0.30 -0.55 8.37 7.86 1x0uB1 LEU 124 HA 0.00 0.07 0.46 -0.75 4.35 4.13 1x0uB1 LEU 124 HB2 0.02 0.28 0.21 -0.04 1.64 2.11 1x0uB1 LEU 124 HB3 -0.01 -0.05 0.01 -0.04 1.64 1.55 1x0uB1 LEU 124 HG 0.09 0.01 -0.01 -0.04 1.64 1.68 1x0uB1 LEU 124 HD13 0.04 -0.03 -0.11 -0.04 0.93 0.78 1x0uB1 LEU 124 HD23 0.03 0.02 -0.01 -0.04 0.89 0.88 1x0uB1 LYS 125 H -0.10 0.50 -0.05 -0.55 8.42 8.21 1x0uB1 LYS 125 HA -0.04 0.02 0.44 -0.75 4.32 3.98 1x0uB1 LYS 125 HB2 -0.10 0.09 0.17 -0.04 1.87 1.98 1x0uB1 LYS 125 HB3 -0.06 -0.09 0.01 -0.04 1.79 1.61 1x0uB1 LYS 125 HG2 -0.03 -0.05 0.04 -0.04 1.46 1.37 1x0uB1 LYS 125 HG3 -0.05 0.19 0.08 -0.04 1.46 1.63 1x0uB1 LYS 125 HD2 -0.06 -0.03 -0.07 -0.04 1.69 1.49 1x0uB1 LYS 125 HD3 -0.04 -0.05 -0.02 -0.04 1.68 1.53 1x0uB1 LYS 125 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1x0uB1 LYS 125 HE3 -0.03 -0.00 -0.06 -0.04 2.99 2.86 1x0uB1 VAL 126 H -0.13 0.42 -0.25 -0.55 8.24 7.73 1x0uB1 VAL 126 HA -0.05 0.15 0.85 -0.75 4.13 4.33 1x0uB1 VAL 126 HB -0.05 -0.05 0.07 -0.04 2.12 2.05 1x0uB1 VAL 126 HG13 -0.11 -0.02 -0.07 -0.04 0.97 0.72 1x0uB1 VAL 126 HG23 -0.07 0.07 -0.14 -0.04 0.95 0.77 1x0uB1 GLY 127 H -0.03 0.29 -0.27 -0.55 8.43 7.86 1x0uB1 GLY 127 HA2 0.03 0.05 0.32 -0.51 4.01 3.89 1x0uB1 GLY 127 HA3 0.02 -0.04 0.40 -0.51 4.01 3.88 1x0uB1 ALA 128 H 0.00 0.48 0.18 -0.55 8.40 8.51 1x0uB1 ALA 128 HA 0.08 0.25 1.01 -0.75 4.34 4.93 1x0uB1 ALA 128 HB3 0.18 -0.05 -0.06 -0.04 1.41 1.44 1x0uB1 PRO 129 HA 0.07 0.19 0.49 -0.51 4.44 4.68 1x0uB1 PRO 129 HB2 0.06 -0.13 0.00 -0.04 2.28 2.17 1x0uB1 PRO 129 HB3 0.03 0.03 0.10 -0.04 2.02 2.13 1x0uB1 PRO 129 HG2 0.03 0.00 0.07 -0.04 2.03 2.09 1x0uB1 PRO 129 HG3 0.02 0.23 0.18 -0.04 2.03 2.42 1x0uB1 PRO 129 HD2 0.10 0.13 0.37 -0.04 3.68 4.23 1x0uB1 PRO 129 HD3 0.07 0.18 0.43 -0.04 3.65 4.29 1x0uB1 VAL 130 H 0.07 0.55 0.31 -0.55 8.24 8.62 1x0uB1 VAL 130 HA 0.10 0.25 0.88 -0.75 4.13 4.60 1x0uB1 VAL 130 HB -0.04 0.01 0.10 -0.04 2.12 2.15 1x0uB1 VAL 130 HG13 -0.35 -0.06 -0.30 -0.04 0.97 0.22 1x0uB1 VAL 130 HG23 -0.33 0.02 -0.17 -0.04 0.95 0.43 1x0uB1 VAL 131 H 0.08 0.57 0.31 -0.55 8.24 8.65 1x0uB1 VAL 131 HA -0.01 0.38 1.16 -0.75 4.13 4.90 1x0uB1 VAL 131 HB -0.01 0.02 0.13 -0.04 2.12 2.22 1x0uB1 VAL 131 HG13 -0.11 -0.04 -0.24 -0.04 0.97 0.54 1x0uB1 VAL 131 HG23 -0.04 0.01 -0.16 -0.04 0.95 0.72 1x0uB1 GLY 132 H -0.09 0.74 0.33 -0.55 8.43 8.86 1x0uB1 GLY 132 HA2 -1.16 0.10 0.95 -0.51 4.01 3.39 1x0uB1 GLY 132 HA3 -0.62 -0.01 0.32 -0.51 4.01 3.19 1x0uB1 ILE 133 H -0.43 0.81 0.35 -0.55 8.25 8.43 1x0uB1 ILE 133 HA -0.11 0.08 0.78 -0.75 4.18 4.18 1x0uB1 ILE 133 HB -0.11 -0.08 0.37 -0.04 1.89 2.03 1x0uB1 ILE 133 HG12 -0.12 -0.02 -0.11 -0.04 1.49 1.20 1x0uB1 ILE 133 HG13 -0.17 0.14 -0.02 -0.04 1.21 1.12 1x0uB1 ILE 133 HG23 -0.06 -0.02 -0.06 -0.04 0.93 0.74 1x0uB1 ILE 133 HD13 -0.11 -0.01 -0.13 -0.04 0.88 0.58 1x0uB1 ASN 134 H -0.03 0.70 0.38 -0.55 8.53 9.03 1x0uB1 ASN 134 HA 0.13 0.00 0.62 -0.75 4.76 4.76 1x0uB1 ASN 134 HB2 0.03 0.05 0.19 -0.04 2.88 3.11 1x0uB1 ASN 134 HB3 0.06 -0.06 -0.01 -0.04 2.79 2.75 1x0uB1 ASN 134 HD21 0.33 -0.01 -0.08 -0.04 7.03 7.22 1x0uB1 ASN 134 HD22 0.18 -0.00 -0.01 -0.04 7.74 7.86 1x0uB1 ASP 135 H 0.08 0.16 -0.04 -0.55 8.40 8.06 1x0uB1 ASP 135 HA -0.08 0.02 0.36 -0.75 4.63 4.17 1x0uB1 ASP 135 HB2 0.00 0.10 -0.33 -0.04 2.71 2.44 1x0uB1 ASP 135 HB3 0.06 -0.01 0.04 -0.04 2.70 2.75 1x0uB1 SER 136 H -0.04 0.24 -0.03 -0.55 8.46 8.09 1x0uB1 SER 136 HA 0.02 0.27 0.79 -0.75 4.49 4.83 1x0uB1 SER 136 HB2 0.07 0.17 -0.06 -0.04 3.95 4.10 1x0uB1 SER 136 HB3 0.06 -0.08 -0.00 -0.04 3.93 3.86 1x0uB1 GLY 137 H -0.06 0.53 0.15 -0.55 8.43 8.51 1x0uB1 GLY 137 HA2 -0.07 0.46 0.65 -0.51 4.01 4.54 1x0uB1 GLY 137 HA3 -0.01 -0.02 0.37 -0.51 4.01 3.83 1x0uB1 GLY 138 H -0.01 0.13 -0.12 -0.55 8.43 7.88 1x0uB1 GLY 138 HA2 0.11 -0.05 0.27 -0.51 4.01 3.83 1x0uB1 GLY 138 HA3 0.03 0.27 1.01 -0.51 4.01 4.82 1x0uB1 ALA 139 H 0.13 0.10 0.18 -0.55 8.40 8.26 1x0uB1 ALA 139 HA 0.12 0.10 0.41 -0.75 4.34 4.22 1x0uB1 ALA 139 HB3 0.15 0.01 0.02 -0.04 1.41 1.54 1x0uB1 ARG 140 H -0.08 0.32 0.06 -0.55 8.46 8.20 1x0uB1 ARG 140 HA -0.07 0.18 0.63 -0.75 4.34 4.34 1x0uB1 ARG 140 HB2 -0.11 0.11 -0.33 -0.04 1.90 1.52 1x0uB1 ARG 140 HB3 -0.08 -0.06 0.08 -0.04 1.80 1.71 1x0uB1 ARG 140 HG2 -0.04 -0.23 -0.09 -0.04 1.67 1.26 1x0uB1 ARG 140 HG3 -0.05 0.12 0.01 -0.04 1.67 1.70 1x0uB1 ARG 140 HD2 -0.03 -0.15 0.02 -0.04 3.22 3.02 1x0uB1 ARG 140 HD3 0.00 0.04 -0.01 -0.04 3.22 3.22 1x0uB1 ILE 141 H -0.06 0.36 0.11 -0.55 8.25 8.12 1x0uB1 ILE 141 HA -0.06 0.05 0.27 -0.75 4.18 3.69 1x0uB1 ILE 141 HB -0.14 -0.00 0.08 -0.04 1.89 1.78 1x0uB1 ILE 141 HG12 -0.05 0.08 0.11 -0.04 1.49 1.59 1x0uB1 ILE 141 HG13 -0.05 0.04 0.04 -0.04 1.21 1.19 1x0uB1 ILE 141 HG23 -0.18 0.01 -0.06 -0.04 0.93 0.66 1x0uB1 ILE 141 HD13 -0.02 -0.01 -0.04 -0.04 0.88 0.77 1x0uB1 GLN 142 H -0.11 0.10 -0.27 -0.55 8.47 7.64 1x0uB1 GLN 142 HA -0.39 0.09 0.34 -0.75 4.36 3.64 1x0uB1 GLN 142 HB2 -0.00 -0.04 0.01 -0.04 2.15 2.08 1x0uB1 GLN 142 HB3 0.11 0.12 0.06 -0.04 2.02 2.26 1x0uB1 GLN 142 HG2 0.03 0.14 0.07 -0.04 2.40 2.60 1x0uB1 GLN 142 HG3 -0.25 -0.01 0.04 -0.04 2.39 2.13 1x0uB1 GLN 142 HE21 -0.03 0.01 0.03 -0.04 6.97 6.93 1x0uB1 GLN 142 HE22 0.00 0.08 0.04 -0.04 7.69 7.77 1x0uB1 GLU 143 H -0.03 0.48 -0.33 -0.55 8.60 8.18 1x0uB1 GLU 143 HA 0.06 0.17 0.86 -0.75 4.29 4.63 1x0uB1 GLU 143 HB2 -0.02 0.13 0.12 -0.04 2.09 2.28 1x0uB1 GLU 143 HB3 -0.00 -0.11 0.18 -0.04 1.99 2.02 1x0uB1 GLU 143 HG2 0.03 0.02 0.02 -0.04 2.34 2.37 1x0uB1 GLU 143 HG3 0.01 0.04 -0.05 -0.04 2.34 2.29 1x0uB1 GLY 144 H -0.01 0.52 -0.24 -0.55 8.43 8.16 1x0uB1 GLY 144 HA2 0.01 0.14 0.34 -0.51 4.01 3.98 1x0uB1 GLY 144 HA3 0.04 0.00 0.38 -0.51 4.01 3.92 1x0uB1 ALA 145 H 0.03 0.21 0.22 -0.55 8.40 8.31 1x0uB1 ALA 145 HA 0.03 0.05 0.46 -0.75 4.34 4.13 1x0uB1 ALA 145 HB3 0.02 0.05 0.13 -0.04 1.41 1.57 1x0uB1 LEU 146 H 0.01 0.35 -0.13 -0.55 8.37 8.05 1x0uB1 LEU 146 HA -0.00 0.09 0.50 -0.75 4.35 4.18 1x0uB1 LEU 146 HB2 0.01 0.28 0.22 -0.04 1.64 2.10 1x0uB1 LEU 146 HB3 -0.01 -0.10 -0.00 -0.04 1.64 1.48 1x0uB1 LEU 146 HG -0.00 -0.02 0.06 -0.04 1.64 1.63 1x0uB1 LEU 146 HD13 0.00 0.01 0.03 -0.04 0.93 0.93 1x0uB1 LEU 146 HD23 0.01 -0.00 0.05 -0.04 0.89 0.91 1x0uB1 SER 147 H -0.01 0.49 -0.34 -0.55 8.46 8.06 1x0uB1 SER 147 HA -0.11 0.06 0.45 -0.75 4.49 4.14 1x0uB1 SER 147 HB2 -0.05 -0.05 0.09 -0.04 3.95 3.90 1x0uB1 SER 147 HB3 -0.01 0.16 0.03 -0.04 3.93 4.08 1x0uB1 LEU 148 H 0.03 0.22 -0.21 -0.55 8.37 7.86 1x0uB1 LEU 148 HA 0.21 0.03 0.46 -0.75 4.35 4.31 1x0uB1 LEU 148 HB2 0.05 0.14 0.15 -0.04 1.64 1.95 1x0uB1 LEU 148 HB3 0.09 0.03 0.05 -0.04 1.64 1.77 1x0uB1 LEU 148 HG 0.06 0.02 0.02 -0.04 1.64 1.70 1x0uB1 LEU 148 HD13 0.05 0.01 0.01 -0.04 0.93 0.96 1x0uB1 LEU 148 HD23 0.13 -0.01 -0.00 -0.04 0.89 0.97 1x0uB1 GLU 149 H 0.00 0.49 -0.13 -0.55 8.60 8.42 1x0uB1 GLU 149 HA -0.00 0.04 0.38 -0.75 4.29 3.96 1x0uB1 GLU 149 HB2 -0.00 0.05 0.16 -0.04 2.09 2.25 1x0uB1 GLU 149 HB3 -0.02 0.10 0.13 -0.04 1.99 2.15 1x0uB1 GLU 149 HG2 -0.01 -0.01 0.00 -0.04 2.34 2.28 1x0uB1 GLU 149 HG3 -0.02 -0.01 -0.05 -0.04 2.34 2.22 1x0uB1 GLY 150 H -0.08 0.34 -0.43 -0.55 8.43 7.71 1x0uB1 GLY 150 HA2 -0.11 0.02 0.39 -0.51 4.01 3.79 1x0uB1 GLY 150 HA3 -0.19 0.06 0.25 -0.51 4.01 3.62 1x0uB1 TYR 151 H -0.13 0.36 -0.25 -0.55 8.29 7.72 1x0uB1 TYR 151 HA -0.54 0.01 0.44 -0.75 4.56 3.71 1x0uB1 TYR 151 HB2 -0.18 0.13 0.24 -0.04 3.06 3.21 1x0uB1 TYR 151 HB3 -0.60 0.00 -0.02 -0.04 2.98 2.32 1x0uB1 TYR 151 HD2 -0.23 -0.00 -0.01 -0.04 7.15 6.87 1x0uB1 TYR 151 HE2 -0.00 -0.06 -0.13 -0.04 6.85 6.61 1x0uB1 GLY 152 H -0.09 0.46 -0.13 -0.55 8.43 8.12 1x0uB1 GLY 152 HA2 0.07 0.02 0.39 -0.51 4.01 3.98 1x0uB1 GLY 152 HA3 -0.00 0.05 0.30 -0.51 4.01 3.85 1x0uB1 ALA 153 H -0.11 0.41 -0.26 -0.55 8.40 7.89 1x0uB1 ALA 153 HA -0.04 0.04 0.35 -0.75 4.34 3.94 1x0uB1 ALA 153 HB3 -0.06 0.03 0.05 -0.04 1.41 1.38 1x0uB1 VAL 154 H -0.22 0.39 -0.14 -0.55 8.24 7.73 1x0uB1 VAL 154 HA -0.11 0.04 0.37 -0.75 4.13 3.67 1x0uB1 VAL 154 HB -0.23 0.04 0.11 -0.04 2.12 2.00 1x0uB1 VAL 154 HG13 -0.01 -0.00 -0.16 -0.04 0.97 0.76 1x0uB1 VAL 154 HG23 -0.15 0.04 0.02 -0.04 0.95 0.82 1x0uB1 PHE 155 H -0.30 0.62 -0.10 -0.55 8.34 8.00 1x0uB1 PHE 155 HA -0.03 0.02 0.31 -0.75 4.62 4.16 1x0uB1 PHE 155 HB2 -0.01 0.10 0.12 -0.04 3.15 3.32 1x0uB1 PHE 155 HB3 -0.03 -0.00 -0.03 -0.04 3.06 2.96 1x0uB1 PHE 155 HD2 0.03 -0.03 -0.11 -0.04 7.28 7.13 1x0uB1 PHE 155 HE2 0.07 -0.11 -0.07 -0.04 7.38 7.23 1x0uB1 PHE 155 HZ -0.20 0.00 0.06 -0.04 7.32 7.14 1x0uB1 LYS 156 H 0.06 0.57 -0.20 -0.55 8.42 8.29 1x0uB1 LYS 156 HA 0.03 0.02 0.40 -0.75 4.32 4.02 1x0uB1 LYS 156 HB2 0.02 0.05 0.10 -0.04 1.87 2.00 1x0uB1 LYS 156 HB3 -0.01 0.06 0.06 -0.04 1.79 1.86 1x0uB1 LYS 156 HG2 0.00 0.01 -0.03 -0.04 1.46 1.40 1x0uB1 LYS 156 HG3 0.01 -0.02 0.04 -0.04 1.46 1.45 1x0uB1 LYS 156 HD2 0.01 -0.04 -0.03 -0.04 1.69 1.58 1x0uB1 LYS 156 HD3 0.00 0.00 -0.05 -0.04 1.68 1.59 1x0uB1 LYS 156 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 1x0uB1 LYS 156 HE3 0.00 -0.04 -0.03 -0.04 2.99 2.89 1x0uB1 MET 157 H -0.07 0.43 -0.20 -0.55 8.47 8.08 1x0uB1 MET 157 HA -0.06 0.02 0.45 -0.75 4.52 4.17 1x0uB1 MET 157 HB2 -0.32 0.11 0.14 -0.04 2.15 2.03 1x0uB1 MET 157 HB3 -0.22 -0.01 -0.01 -0.04 2.03 1.75 1x0uB1 MET 157 HG2 -0.05 0.17 0.07 -0.04 2.63 2.78 1x0uB1 MET 157 HG3 0.01 -0.07 0.03 -0.04 2.56 2.49 1x0uB1 MET 157 HE3 0.06 0.00 -0.18 -0.04 2.10 1.95 1x0uB1 ASN 158 H -0.16 0.43 -0.20 -0.55 8.53 8.06 1x0uB1 ASN 158 HA -0.20 0.02 0.33 -0.75 4.76 4.16 1x0uB1 ASN 158 HB2 0.02 0.10 0.14 -0.04 2.88 3.10 1x0uB1 ASN 158 HB3 0.02 0.08 -0.12 -0.04 2.79 2.73 1x0uB1 ASN 158 HD21 0.05 -0.12 -0.14 -0.04 7.03 6.78 1x0uB1 ASN 158 HD22 -0.17 0.07 -0.09 -0.04 7.74 7.51 1x0uB1 VAL 159 H -0.01 0.44 -0.14 -0.55 8.24 7.98 1x0uB1 VAL 159 HA -0.00 0.09 0.46 -0.75 4.13 3.93 1x0uB1 VAL 159 HB -0.01 0.03 0.17 -0.04 2.12 2.27 1x0uB1 VAL 159 HG13 -0.03 -0.01 -0.10 -0.04 0.97 0.80 1x0uB1 VAL 159 HG23 -0.02 0.03 0.01 -0.04 0.95 0.93 1x0uB1 MET 160 H -0.01 0.56 -0.02 -0.55 8.47 8.45 1x0uB1 MET 160 HA 0.01 0.04 0.41 -0.75 4.52 4.22 1x0uB1 MET 160 HB2 -0.00 0.04 0.15 -0.04 2.15 2.30 1x0uB1 MET 160 HB3 0.01 -0.02 0.02 -0.04 2.03 1.99 1x0uB1 MET 160 HG2 0.01 -0.03 0.03 -0.04 2.63 2.60 1x0uB1 MET 160 HG3 -0.00 -0.02 0.06 -0.04 2.56 2.56 1x0uB1 MET 160 HE3 0.00 -0.01 -0.02 -0.04 2.10 2.03 1x0uB1 ALA 161 H 0.02 0.37 -0.43 -0.55 8.40 7.82 1x0uB1 ALA 161 HA 0.09 0.05 0.55 -0.75 4.34 4.28 1x0uB1 ALA 161 HB3 0.18 -0.01 0.08 -0.04 1.41 1.62 1x0uB1 SER 162 H 0.05 0.28 -0.39 -0.55 8.46 7.86 1x0uB1 SER 162 HA 0.14 -0.06 0.43 -0.75 4.49 4.25 1x0uB1 SER 162 HB2 0.04 0.07 0.23 -0.04 3.95 4.25 1x0uB1 SER 162 HB3 0.02 0.07 0.20 -0.04 3.93 4.18 1x0uB1 GLY 163 H 0.26 0.11 0.18 -0.55 8.43 8.44 1x0uB1 GLY 163 HA2 -0.26 -0.00 0.28 -0.51 4.01 3.52 1x0uB1 GLY 163 HA3 -0.14 0.08 0.51 -0.51 4.01 3.95 1x0uB1 VAL 164 H 0.14 0.55 -0.28 -0.55 8.24 8.10 1x0uB1 VAL 164 HA -0.06 0.13 0.90 -0.75 4.13 4.35 1x0uB1 VAL 164 HB 0.09 0.00 0.17 -0.04 2.12 2.34 1x0uB1 VAL 164 HG13 0.04 -0.04 -0.03 -0.04 0.97 0.90 1x0uB1 VAL 164 HG23 0.00 0.05 -0.15 -0.04 0.95 0.81 1x0uB1 ILE 165 H 0.25 0.47 0.24 -0.55 8.25 8.66 1x0uB1 ILE 165 HA 0.29 0.24 0.86 -0.75 4.18 4.82 1x0uB1 ILE 165 HB 0.11 0.11 -0.16 -0.04 1.89 1.91 1x0uB1 ILE 165 HG12 0.16 -0.07 0.09 -0.04 1.49 1.63 1x0uB1 ILE 165 HG13 0.19 -0.05 -0.02 -0.04 1.21 1.30 1x0uB1 ILE 165 HG23 0.09 0.03 -0.12 -0.04 0.93 0.88 1x0uB1 ILE 165 HD13 0.10 -0.01 -0.14 -0.04 0.88 0.79 1x0uB1 PRO 166 HA -0.13 -0.03 0.41 -0.51 4.44 4.18 1x0uB1 PRO 166 HB2 -0.06 -0.06 0.04 -0.04 2.28 2.16 1x0uB1 PRO 166 HB3 -0.07 -0.02 0.00 -0.04 2.02 1.89 1x0uB1 PRO 166 HG2 -0.25 0.38 0.00 -0.04 2.03 2.12 1x0uB1 PRO 166 HG3 -1.24 0.03 -0.07 -0.04 2.03 0.70 1x0uB1 PRO 166 HD2 -0.01 0.22 0.03 -0.04 3.68 3.87 1x0uB1 PRO 166 HD3 0.04 0.12 -0.15 -0.04 3.65 3.62 1x0uB1 GLN 167 H 0.14 0.13 0.24 -0.55 8.47 8.44 1x0uB1 GLN 167 HA 0.14 0.27 1.10 -0.75 4.36 5.11 1x0uB1 GLN 167 HB2 0.15 -0.21 0.28 -0.04 2.15 2.33 1x0uB1 GLN 167 HB3 0.23 -0.06 0.06 -0.04 2.02 2.21 1x0uB1 GLN 167 HG2 0.30 0.03 -0.12 -0.04 2.40 2.57 1x0uB1 GLN 167 HG3 0.22 0.27 -0.11 -0.04 2.39 2.73 1x0uB1 GLN 167 HE21 0.11 0.37 0.00 -0.04 6.97 7.41 1x0uB1 GLN 167 HE22 0.18 -0.03 -0.14 -0.04 7.69 7.66 1x0uB1 ILE 168 H 0.08 0.70 0.35 -0.55 8.25 8.84 1x0uB1 ILE 168 HA 0.12 0.19 1.13 -0.75 4.18 4.86 1x0uB1 ILE 168 HB 0.02 0.00 0.08 -0.04 1.89 1.95 1x0uB1 ILE 168 HG12 0.17 0.02 -0.11 -0.04 1.49 1.53 1x0uB1 ILE 168 HG13 0.10 -0.05 -0.50 -0.04 1.21 0.72 1x0uB1 ILE 168 HG23 0.02 -0.02 -0.18 -0.04 0.93 0.71 1x0uB1 ILE 168 HD13 -0.05 0.02 -0.14 -0.04 0.88 0.67 1x0uB1 THR 169 H 0.08 0.67 0.37 -0.55 8.28 8.85 1x0uB1 THR 169 HA -0.01 0.14 1.18 -0.75 4.39 4.95 1x0uB1 THR 169 HB 0.09 -0.03 0.06 -0.04 4.32 4.39 1x0uB1 THR 169 HG23 0.08 -0.01 0.08 -0.04 1.22 1.34 1x0uB1 ILE 170 H -0.06 0.67 0.29 -0.55 8.25 8.61 1x0uB1 ILE 170 HA 0.00 0.24 0.98 -0.75 4.18 4.65 1x0uB1 ILE 170 HB -0.07 -0.08 0.13 -0.04 1.89 1.83 1x0uB1 ILE 170 HG12 -0.04 0.05 -0.13 -0.04 1.49 1.32 1x0uB1 ILE 170 HG13 -0.06 0.02 -0.32 -0.04 1.21 0.82 1x0uB1 ILE 170 HG23 -0.03 -0.03 -0.22 -0.04 0.93 0.61 1x0uB1 ILE 170 HD13 -0.09 -0.01 -0.18 -0.04 0.88 0.56 1x0uB1 MET 171 H 0.01 0.77 0.30 -0.55 8.47 9.00 1x0uB1 MET 171 HA -0.01 0.07 0.85 -0.75 4.52 4.67 1x0uB1 MET 171 HB2 -0.00 0.04 0.03 -0.04 2.15 2.18 1x0uB1 MET 171 HB3 0.01 -0.04 0.23 -0.04 2.03 2.18 1x0uB1 MET 171 HG2 -0.03 0.01 -0.09 -0.04 2.63 2.48 1x0uB1 MET 171 HG3 -0.03 -0.03 -0.12 -0.04 2.56 2.34 1x0uB1 MET 171 HE3 -0.02 0.02 -0.03 -0.04 2.10 2.03 1x0uB1 ALA 172 H -0.03 0.70 0.23 -0.55 8.40 8.76 1x0uB1 ALA 172 HA 0.01 0.09 0.86 -0.75 4.34 4.54 1x0uB1 ALA 172 HB3 -0.01 -0.01 0.01 -0.04 1.41 1.35 1x0uB1 GLY 173 H -0.09 0.19 -0.04 -0.55 8.43 7.94 1x0uB1 GLY 173 HA2 -0.47 0.18 0.61 -0.51 4.01 3.82 1x0uB1 GLY 173 HA3 -0.29 -0.13 0.29 -0.51 4.01 3.37 1x0uB1 PRO 174 HA -1.37 -0.03 0.65 -0.51 4.44 3.17 1x0uB1 PRO 174 HB2 -0.46 -0.00 0.15 -0.04 2.28 1.93 1x0uB1 PRO 174 HB3 -1.01 0.07 0.08 -0.04 2.02 1.12 1x0uB1 PRO 174 HG2 -0.24 0.01 -0.10 -0.04 2.03 1.66 1x0uB1 PRO 174 HG3 -0.56 0.02 0.00 -0.04 2.03 1.46 1x0uB1 PRO 174 HD2 -0.58 0.03 -0.09 -0.04 3.68 3.00 1x0uB1 PRO 174 HD3 -2.47 0.17 0.05 -0.04 3.65 1.36 1x0uB1 ALA 175 H -0.38 0.49 -0.02 -0.55 8.40 7.94 1x0uB1 ALA 175 HA -0.18 0.19 0.48 -0.75 4.34 4.08 1x0uB1 ALA 175 HB3 -0.15 -0.02 -0.04 -0.04 1.41 1.16 1x0uB1 ALA 176 H -0.12 0.24 0.08 -0.55 8.40 8.05 1x0uB1 ALA 176 HA -0.19 0.37 0.79 -0.75 4.34 4.56 1x0uB1 ALA 176 HB3 0.01 0.03 0.01 -0.04 1.41 1.42 1x0uB1 GLY 177 H 0.01 0.44 0.29 -0.55 8.43 8.62 1x0uB1 GLY 177 HA2 -0.05 0.29 0.55 -0.51 4.01 4.30 1x0uB1 GLY 177 HA3 -0.03 -0.09 0.59 -0.51 4.01 3.98 1x0uB1 GLY 178 H -0.12 0.09 0.29 -0.55 8.43 8.15 1x0uB1 GLY 178 HA2 -0.17 0.10 0.37 -0.51 4.01 3.80 1x0uB1 GLY 178 HA3 -0.74 0.02 0.38 -0.51 4.01 3.16 1x0uB1 ALA 179 H -0.12 0.34 -0.37 -0.55 8.40 7.71 1x0uB1 ALA 179 HA 0.17 0.06 0.28 -0.75 4.34 4.10 1x0uB1 ALA 179 HB3 0.03 -0.03 -0.08 -0.04 1.41 1.29 1x0uB1 VAL 180 H -0.23 0.36 -0.65 -0.55 8.24 7.17 1x0uB1 VAL 180 HA -0.10 0.23 0.78 -0.75 4.13 4.28 1x0uB1 VAL 180 HB -0.23 -0.06 -0.29 -0.04 2.12 1.50 1x0uB1 VAL 180 HG13 -0.63 0.11 -0.20 -0.04 0.97 0.21 1x0uB1 VAL 180 HG23 -0.22 0.00 -0.13 -0.04 0.95 0.57 1x0uB1 TYR 181 H -0.12 0.24 -0.10 -0.55 8.29 7.76 1x0uB1 TYR 181 HA -0.16 0.14 0.42 -0.75 4.56 4.20 1x0uB1 TYR 181 HB2 -0.44 0.04 0.09 -0.04 3.06 2.70 1x0uB1 TYR 181 HB3 -0.78 0.06 -0.03 -0.04 2.98 2.18 1x0uB1 TYR 181 HD2 -0.17 0.02 -0.04 -0.04 7.15 6.91 1x0uB1 TYR 181 HE2 -0.08 -0.00 -0.07 -0.04 6.85 6.65 1x0uB1 SER 182 H 0.31 0.12 -0.20 -0.55 8.46 8.14 1x0uB1 SER 182 HA 0.22 0.11 0.39 -0.75 4.49 4.46 1x0uB1 SER 182 HB2 0.50 -0.07 -0.01 -0.04 3.95 4.33 1x0uB1 SER 182 HB3 0.30 0.04 -0.04 -0.04 3.93 4.19 1x0uB1 PRO 183 HA 0.11 0.04 0.30 -0.51 4.44 4.38 1x0uB1 PRO 183 HB2 0.00 0.13 -0.02 -0.04 2.28 2.35 1x0uB1 PRO 183 HB3 0.04 -0.02 -0.03 -0.04 2.02 1.98 1x0uB1 PRO 183 HG2 0.04 0.07 0.03 -0.04 2.03 2.13 1x0uB1 PRO 183 HG3 0.12 -0.02 -0.03 -0.04 2.03 2.06 1x0uB1 PRO 183 HD2 0.08 0.01 -0.60 -0.04 3.68 3.12 1x0uB1 PRO 183 HD3 0.20 -0.00 -0.07 -0.04 3.65 3.74 1x0uB1 ALA 184 H 0.03 0.24 -0.37 -0.55 8.40 7.75 1x0uB1 ALA 184 HA 0.01 0.06 0.31 -0.75 4.34 3.97 1x0uB1 ALA 184 HB3 0.03 -0.00 0.03 -0.04 1.41 1.43 1x0uB1 LEU 185 H 0.03 0.24 -0.39 -0.55 8.37 7.70 1x0uB1 LEU 185 HA -0.01 0.06 0.47 -0.75 4.35 4.12 1x0uB1 LEU 185 HB2 0.03 0.01 0.11 -0.04 1.64 1.75 1x0uB1 LEU 185 HB3 0.01 -0.02 -0.02 -0.04 1.64 1.57 1x0uB1 LEU 185 HG -0.13 0.06 0.01 -0.04 1.64 1.54 1x0uB1 LEU 185 HD13 -0.11 -0.05 -0.04 -0.04 0.93 0.69 1x0uB1 LEU 185 HD23 -0.08 -0.00 -0.04 -0.04 0.89 0.73 1x0uB1 THR 186 H 0.06 0.25 -0.35 -0.55 8.28 7.69 1x0uB1 THR 186 HA 0.09 0.07 0.54 -0.75 4.39 4.34 1x0uB1 THR 186 HB 0.10 -0.03 -0.10 -0.04 4.32 4.26 1x0uB1 THR 186 HG23 0.19 0.03 -0.16 -0.04 1.22 1.24 1x0uB1 ASP 187 H 0.00 0.28 0.31 -0.55 8.40 8.44 1x0uB1 ASP 187 HA -0.28 0.20 0.62 -0.75 4.63 4.42 1x0uB1 ASP 187 HB2 -0.27 0.02 0.15 -0.04 2.71 2.57 1x0uB1 ASP 187 HB3 -0.83 0.00 0.09 -0.04 2.70 1.91 1x0uB1 PHE 188 H -0.06 0.25 0.15 -0.55 8.34 8.13 1x0uB1 PHE 188 HA -0.82 0.18 0.87 -0.75 4.62 4.09 1x0uB1 PHE 188 HB2 -0.08 -0.04 0.05 -0.04 3.15 3.04 1x0uB1 PHE 188 HB3 0.02 -0.08 -0.08 -0.04 3.06 2.89 1x0uB1 PHE 188 HD2 -0.34 -0.07 -0.05 -0.04 7.28 6.77 1x0uB1 PHE 188 HE2 -0.68 0.01 -0.06 -0.04 7.38 6.60 1x0uB1 PHE 188 HZ -0.31 0.04 -0.07 -0.04 7.32 6.95 1x0uB1 ILE 189 H 0.48 0.15 0.19 -0.55 8.25 8.51 1x0uB1 ILE 189 HA 0.13 0.28 1.12 -0.75 4.18 4.96 1x0uB1 ILE 189 HB 0.15 -0.11 0.25 -0.04 1.89 2.15 1x0uB1 ILE 189 HG12 0.09 0.02 -0.20 -0.04 1.49 1.36 1x0uB1 ILE 189 HG13 0.18 0.10 -0.21 -0.04 1.21 1.23 1x0uB1 ILE 189 HG23 0.04 -0.03 -0.18 -0.04 0.93 0.72 1x0uB1 ILE 189 HD13 0.00 0.06 -0.31 -0.04 0.88 0.58 1x0uB1 ILE 190 H 0.11 0.67 0.34 -0.55 8.25 8.82 1x0uB1 ILE 190 HA 0.24 0.17 0.93 -0.75 4.18 4.76 1x0uB1 ILE 190 HB 0.04 0.00 0.18 -0.04 1.89 2.07 1x0uB1 ILE 190 HG12 0.09 0.00 -0.09 -0.04 1.49 1.45 1x0uB1 ILE 190 HG13 0.17 -0.00 -0.23 -0.04 1.21 1.11 1x0uB1 ILE 190 HG23 0.02 -0.01 -0.14 -0.04 0.93 0.76 1x0uB1 ILE 190 HD13 -0.13 0.02 -0.15 -0.04 0.88 0.58 1x0uB1 MET 191 H 0.10 0.84 0.38 -0.55 8.47 9.24 1x0uB1 MET 191 HA 0.03 0.19 1.02 -0.75 4.52 5.01 1x0uB1 MET 191 HB2 0.05 -0.01 -0.22 -0.04 2.15 1.93 1x0uB1 MET 191 HB3 0.06 -0.04 0.01 -0.04 2.03 2.02 1x0uB1 MET 191 HG2 0.04 0.12 -0.15 -0.04 2.63 2.60 1x0uB1 MET 191 HG3 0.02 0.09 0.08 -0.04 2.56 2.72 1x0uB1 MET 191 HE3 0.05 0.02 -0.21 -0.04 2.10 1.92 1x0uB1 ILE 192 H 0.02 0.39 0.18 -0.55 8.25 8.29 1x0uB1 ILE 192 HA 0.01 0.16 0.65 -0.75 4.18 4.25 1x0uB1 ILE 192 HB -0.00 0.06 0.09 -0.04 1.89 2.00 1x0uB1 ILE 192 HG12 -0.02 -0.15 -0.40 -0.04 1.49 0.88 1x0uB1 ILE 192 HG13 -0.01 0.02 -0.36 -0.04 1.21 0.83 1x0uB1 ILE 192 HG23 -0.02 -0.08 -0.31 -0.04 0.93 0.48 1x0uB1 ILE 192 HD13 -0.01 0.01 -0.08 -0.04 0.88 0.76 1x0uB1 LYS 193 H 0.01 0.92 0.41 -0.55 8.42 9.21 1x0uB1 LYS 193 HA 0.02 -0.01 0.45 -0.75 4.32 4.04 1x0uB1 LYS 193 HB2 0.01 0.01 -0.00 -0.04 1.87 1.85 1x0uB1 LYS 193 HB3 -0.00 -0.02 0.04 -0.04 1.79 1.78 1x0uB1 LYS 193 HG2 0.00 -0.00 -0.19 -0.04 1.46 1.23 1x0uB1 LYS 193 HG3 0.00 -0.09 -0.03 -0.04 1.46 1.30 1x0uB1 LYS 193 HD2 -0.02 0.04 -0.09 -0.04 1.69 1.58 1x0uB1 LYS 193 HD3 -0.01 -0.00 -0.10 -0.04 1.68 1.53 1x0uB1 LYS 193 HE2 -0.01 -0.03 -0.08 -0.04 2.99 2.83 1x0uB1 LYS 193 HE3 -0.02 -0.03 -0.05 -0.04 2.99 2.85 1x0uB1 GLY 194 H -0.01 0.07 -0.08 -0.55 8.43 7.86 1x0uB1 GLY 194 HA2 -0.03 0.02 0.38 -0.51 4.01 3.87 1x0uB1 GLY 194 HA3 -0.05 0.04 0.34 -0.51 4.01 3.83 1x0uB1 ASP 195 H -0.04 0.15 0.18 -0.55 8.40 8.15 1x0uB1 ASP 195 HA 0.02 0.03 0.40 -0.75 4.63 4.32 1x0uB1 ASP 195 HB2 -0.02 -0.04 0.16 -0.04 2.71 2.77 1x0uB1 ASP 195 HB3 -0.05 0.08 -0.02 -0.04 2.70 2.66 1x0uB1 ALA 196 H -0.11 -0.26 -1.02 -0.55 8.40 6.46 1x0uB1 ALA 196 HA -0.45 0.07 0.24 -0.75 4.34 3.45 1x0uB1 ALA 196 HB3 -0.16 -0.00 -0.06 -0.04 1.41 1.15 1x0uB1 TYR 197 H -0.05 0.22 -0.16 -0.55 8.29 7.75 1x0uB1 TYR 197 HA -0.14 0.17 0.54 -0.75 4.56 4.38 1x0uB1 TYR 197 HB2 -0.24 -0.03 -0.34 -0.04 3.06 2.40 1x0uB1 TYR 197 HB3 -0.57 -0.03 -0.34 -0.04 2.98 2.00 1x0uB1 TYR 197 HD2 -0.45 -0.01 -0.20 -0.04 7.15 6.45 1x0uB1 TYR 197 HE2 -0.28 -0.04 -0.02 -0.04 6.85 6.46 1x0uB1 TYR 198 H -0.66 0.21 0.21 -0.55 8.29 7.49 1x0uB1 TYR 198 HA 0.04 0.17 0.78 -0.75 4.56 4.80 1x0uB1 TYR 198 HB2 0.01 0.01 -0.12 -0.04 3.06 2.91 1x0uB1 TYR 198 HB3 0.12 -0.03 -0.49 -0.04 2.98 2.54 1x0uB1 TYR 198 HD2 -0.36 0.14 -0.43 -0.04 7.15 6.46 1x0uB1 TYR 198 HE2 -0.15 0.08 -0.13 -0.04 6.85 6.62 1x0uB1 MET 199 H 0.21 0.61 0.26 -0.55 8.47 9.00 1x0uB1 MET 199 HA -0.24 0.34 0.78 -0.75 4.52 4.65 1x0uB1 MET 199 HB2 -0.07 -0.01 0.02 -0.04 2.15 2.04 1x0uB1 MET 199 HB3 -0.18 -0.04 -0.10 -0.04 2.03 1.68 1x0uB1 MET 199 HG2 -0.12 0.00 -0.06 -0.04 2.63 2.41 1x0uB1 MET 199 HG3 -0.04 -0.04 -0.49 -0.04 2.56 1.95 1x0uB1 MET 199 HE3 -0.13 -0.00 -0.08 -0.04 2.10 1.84 1x0uB1 PHE 200 H -0.34 0.46 0.09 -0.55 8.34 7.99 1x0uB1 PHE 200 HA 0.04 0.07 0.36 -0.75 4.62 4.34 1x0uB1 PHE 200 HB2 0.02 0.02 -0.03 -0.04 3.15 3.12 1x0uB1 PHE 200 HB3 0.07 0.22 0.05 -0.04 3.06 3.36 1x0uB1 PHE 200 HD2 0.00 -0.03 -0.42 -0.04 7.28 6.80 1x0uB1 PHE 200 HE2 -0.34 -0.07 -0.08 -0.04 7.38 6.85 1x0uB1 PHE 200 HZ -0.85 -0.04 -0.07 -0.04 7.32 6.32 1x0uB1 VAL 201 H 0.08 0.22 0.10 -0.55 8.24 8.10 1x0uB1 VAL 201 HA -0.12 0.08 0.52 -0.75 4.13 3.85 1x0uB1 VAL 201 HB 0.02 0.01 0.13 -0.04 2.12 2.25 1x0uB1 VAL 201 HG13 0.02 -0.00 -0.09 -0.04 0.97 0.86 1x0uB1 VAL 201 HG23 -0.21 0.03 0.01 -0.04 0.95 0.74 1x0uB1 THR 202 H 0.10 0.20 -0.02 -0.55 8.28 8.01 1x0uB1 THR 202 HA 0.08 0.11 0.94 -0.75 4.39 4.76 1x0uB1 THR 202 HB -0.00 0.05 0.06 -0.04 4.32 4.39 1x0uB1 THR 202 HG23 0.01 0.02 -0.01 -0.04 1.22 1.21 1x0uB1 GLY 203 H 0.06 0.07 0.09 -0.55 8.43 8.11 1x0uB1 GLY 203 HA2 -0.75 0.18 0.37 -0.51 4.01 3.30 1x0uB1 GLY 203 HA3 -0.01 -0.02 0.34 -0.51 4.01 3.81 1x0uB1 PRO 204 HA -0.13 0.15 0.51 -0.51 4.44 4.45 1x0uB1 PRO 204 HB2 -0.06 -0.02 0.04 -0.04 2.28 2.20 1x0uB1 PRO 204 HB3 -0.12 0.08 0.17 -0.04 2.02 2.11 1x0uB1 PRO 204 HG2 0.10 0.03 0.03 -0.04 2.03 2.14 1x0uB1 PRO 204 HG3 -0.29 0.10 -0.02 -0.04 2.03 1.77 1x0uB1 PRO 204 HD2 0.15 0.06 0.21 -0.04 3.68 4.05 1x0uB1 PRO 204 HD3 -0.65 0.17 0.20 -0.04 3.65 3.33 1x0uB1 GLU 205 H 0.02 0.13 -0.11 -0.55 8.60 8.08 1x0uB1 GLU 205 HA 0.00 0.06 0.30 -0.75 4.29 3.91 1x0uB1 GLU 205 HB2 0.03 -0.06 0.04 -0.04 2.09 2.06 1x0uB1 GLU 205 HB3 0.03 0.07 -0.02 -0.04 1.99 2.03 1x0uB1 GLU 205 HG2 0.08 0.06 0.02 -0.04 2.34 2.46 1x0uB1 GLU 205 HG3 0.08 0.03 0.05 -0.04 2.34 2.47 1x0uB1 ILE 206 H -0.01 0.13 -0.22 -0.55 8.25 7.61 1x0uB1 ILE 206 HA -0.00 0.06 0.30 -0.75 4.18 3.78 1x0uB1 ILE 206 HB 0.00 -0.04 0.06 -0.04 1.89 1.86 1x0uB1 ILE 206 HG12 -0.00 0.02 0.03 -0.04 1.49 1.50 1x0uB1 ILE 206 HG13 0.00 0.00 0.07 -0.04 1.21 1.25 1x0uB1 ILE 206 HG23 -0.02 0.04 -0.16 -0.04 0.93 0.75 1x0uB1 ILE 206 HD13 0.00 0.01 -0.01 -0.04 0.88 0.84 1x0uB1 THR 207 H -0.03 0.44 -0.56 -0.55 8.28 7.58 1x0uB1 THR 207 HA -0.02 0.05 0.41 -0.75 4.39 4.07 1x0uB1 THR 207 HB -0.05 0.12 0.24 -0.04 4.32 4.59 1x0uB1 THR 207 HG23 -0.03 0.01 -0.10 -0.04 1.22 1.06 1x0uB1 LYS 208 H -0.03 0.22 -0.04 -0.55 8.42 8.01 1x0uB1 LYS 208 HA -0.02 -0.12 -0.07 -0.75 4.32 3.35 1x0uB1 LYS 208 HB2 -0.03 -0.08 -0.03 -0.04 1.87 1.69 1x0uB1 LYS 208 HB3 -0.02 0.07 -0.10 -0.04 1.79 1.70 1x0uB1 LYS 208 HG2 -0.02 -0.00 -0.06 -0.04 1.46 1.33 1x0uB1 LYS 208 HG3 -0.02 0.16 0.01 -0.04 1.46 1.58 1x0uB1 LYS 208 HD2 -0.02 -0.26 -0.18 -0.04 1.69 1.19 1x0uB1 LYS 208 HD3 -0.03 -0.08 -0.17 -0.04 1.68 1.35 1x0uB1 LYS 208 HE2 -0.02 0.03 -0.06 -0.04 2.99 2.90 1x0uB1 LYS 208 HE3 -0.02 0.11 -0.05 -0.04 2.99 2.99 1x0uB1 VAL 209 H -0.01 0.18 -0.65 -0.55 8.24 7.21 1x0uB1 VAL 209 HA -0.00 -0.01 0.37 -0.75 4.13 3.73 1x0uB1 VAL 209 HB -0.00 0.01 0.04 -0.04 2.12 2.13 1x0uB1 VAL 209 HG13 0.00 -0.02 -0.11 -0.04 0.97 0.80 1x0uB1 VAL 209 HG23 0.00 0.06 -0.06 -0.04 0.95 0.91 1x0uB1 VAL 210 H -0.01 0.41 -0.07 -0.55 8.24 8.02 1x0uB1 VAL 210 HA -0.00 -0.01 0.59 -0.75 4.13 3.95 1x0uB1 VAL 210 HB -0.01 0.38 0.38 -0.04 2.12 2.82 1x0uB1 VAL 210 HG13 -0.01 -0.05 -0.09 -0.04 0.97 0.78 1x0uB1 VAL 210 HG23 -0.00 -0.06 0.05 -0.04 0.95 0.90 1x0uB1 LEU 211 H -0.01 0.63 0.14 -0.55 8.37 8.58 1x0uB1 LEU 211 HA -0.01 0.16 0.69 -0.75 4.35 4.43 1x0uB1 LEU 211 HB2 -0.02 -0.01 0.01 -0.04 1.64 1.59 1x0uB1 LEU 211 HB3 -0.01 -0.39 0.13 -0.04 1.64 1.32 1x0uB1 LEU 211 HG -0.01 -0.00 0.00 -0.04 1.64 1.59 1x0uB1 LEU 211 HD13 -0.01 0.02 -0.15 -0.04 0.93 0.75 1x0uB1 LEU 211 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.81 1x0uB1 GLY 212 H -0.01 0.10 -0.07 -0.55 8.43 7.90 1x0uB1 GLY 212 HA2 -0.02 0.20 0.66 -0.51 4.01 4.35 1x0uB1 GLY 212 HA3 -0.01 0.05 0.34 -0.51 4.01 3.88 1x0uB1 GLU 213 H -0.03 0.13 -0.23 -0.55 8.60 7.93 1x0uB1 GLU 213 HA -0.03 0.21 0.81 -0.75 4.29 4.53 1x0uB1 GLU 213 HB2 -0.02 -0.01 -0.19 -0.04 2.09 1.83 1x0uB1 GLU 213 HB3 -0.03 -0.04 0.09 -0.04 1.99 1.97 1x0uB1 GLU 213 HG2 -0.03 0.09 -0.10 -0.04 2.34 2.26 1x0uB1 GLU 213 HG3 -0.02 0.02 -0.01 -0.04 2.34 2.29 1x0uB1 GLU 214 H -0.04 0.18 -0.02 -0.55 8.60 8.18 1x0uB1 GLU 214 HA -0.06 -0.02 0.41 -0.75 4.29 3.86 1x0uB1 GLU 214 HB2 -0.06 0.01 0.04 -0.04 2.09 2.04 1x0uB1 GLU 214 HB3 -0.04 0.02 0.10 -0.04 1.99 2.03 1x0uB1 GLU 214 HG2 -0.07 -0.02 -0.49 -0.04 2.34 1.72 1x0uB1 GLU 214 HG3 -0.07 0.01 -0.09 -0.04 2.34 2.15 1x0uB1 VAL 215 H -0.09 0.15 0.21 -0.55 8.24 7.95 1x0uB1 VAL 215 HA -0.07 0.17 0.96 -0.75 4.13 4.44 1x0uB1 VAL 215 HB -0.06 0.10 -0.05 -0.04 2.12 2.06 1x0uB1 VAL 215 HG13 -0.11 -0.01 0.08 -0.04 0.97 0.90 1x0uB1 VAL 215 HG23 -0.07 0.05 -0.15 -0.04 0.95 0.74 1x0uB1 SER 216 H -0.08 0.16 0.11 -0.55 8.46 8.10 1x0uB1 SER 216 HA -0.23 0.12 0.47 -0.75 4.49 4.10 1x0uB1 SER 216 HB2 -0.05 -0.04 0.12 -0.04 3.95 3.95 1x0uB1 SER 216 HB3 -0.06 -0.06 0.09 -0.04 3.93 3.85 1x0uB1 PHE 217 H -0.27 0.20 0.18 -0.55 8.34 7.90 1x0uB1 PHE 217 HA -0.17 0.11 0.37 -0.75 4.62 4.17 1x0uB1 PHE 217 HB2 -0.10 -0.01 0.12 -0.04 3.15 3.12 1x0uB1 PHE 217 HB3 -0.82 0.09 -0.08 -0.04 3.06 2.21 1x0uB1 PHE 217 HD2 -0.06 0.04 0.02 -0.04 7.28 7.24 1x0uB1 PHE 217 HE2 0.06 -0.02 0.04 -0.04 7.38 7.41 1x0uB1 PHE 217 HZ 0.08 -0.01 0.02 -0.04 7.32 7.38 1x0uB1 GLN 218 H 0.12 0.09 -0.14 -0.55 8.47 7.99 1x0uB1 GLN 218 HA 0.16 0.13 0.39 -0.75 4.36 4.28 1x0uB1 GLN 218 HB2 0.05 -0.05 0.04 -0.04 2.15 2.15 1x0uB1 GLN 218 HB3 0.06 0.02 0.00 -0.04 2.02 2.06 1x0uB1 GLN 218 HG2 0.15 -0.04 0.03 -0.04 2.40 2.51 1x0uB1 GLN 218 HG3 0.07 0.03 0.04 -0.04 2.39 2.48 1x0uB1 GLN 218 HE21 0.29 0.41 -0.21 -0.04 6.97 7.42 1x0uB1 GLN 218 HE22 0.40 -0.11 -0.20 -0.04 7.69 7.74 1x0uB1 ASP 219 H 0.01 0.04 -0.33 -0.55 8.40 7.57 1x0uB1 ASP 219 HA -0.01 0.09 0.50 -0.75 4.63 4.46 1x0uB1 ASP 219 HB2 -0.03 -0.00 0.08 -0.04 2.71 2.71 1x0uB1 ASP 219 HB3 -0.03 0.06 0.04 -0.04 2.70 2.74 1x0uB1 LEU 220 H 0.02 0.31 -0.33 -0.55 8.37 7.81 1x0uB1 LEU 220 HA -0.04 0.10 0.61 -0.75 4.35 4.27 1x0uB1 LEU 220 HB2 -0.14 -0.04 -0.03 -0.04 1.64 1.39 1x0uB1 LEU 220 HB3 -0.14 0.03 0.07 -0.04 1.64 1.56 1x0uB1 LEU 220 HG -0.10 0.03 -0.16 -0.04 1.64 1.37 1x0uB1 LEU 220 HD13 -0.08 -0.00 0.04 -0.04 0.93 0.85 1x0uB1 LEU 220 HD23 -0.68 0.01 -0.09 -0.04 0.89 0.09 1x0uB1 GLY 221 H 0.19 0.56 0.04 -0.55 8.43 8.67 1x0uB1 GLY 221 HA2 -0.20 0.13 0.77 -0.51 4.01 4.20 1x0uB1 GLY 221 HA3 0.40 0.23 0.39 -0.51 4.01 4.52 1x0uB1 GLY 222 H 0.04 0.43 0.10 -0.55 8.43 8.45 1x0uB1 GLY 222 HA2 0.18 0.25 0.63 -0.51 4.01 4.56 1x0uB1 GLY 222 HA3 0.08 0.01 0.49 -0.51 4.01 4.08 1x0uB1 ALA 223 H 0.08 0.38 0.22 -0.55 8.40 8.53 1x0uB1 ALA 223 HA 0.10 0.08 0.29 -0.75 4.34 4.05 1x0uB1 ALA 223 HB3 0.05 0.05 -0.05 -0.04 1.41 1.42 1x0uB1 VAL 224 H 0.02 0.08 -0.34 -0.55 8.24 7.44 1x0uB1 VAL 224 HA -0.00 0.12 0.40 -0.75 4.13 3.90 1x0uB1 VAL 224 HB -0.01 -0.01 0.04 -0.04 2.12 2.09 1x0uB1 VAL 224 HG13 -0.01 0.02 -0.14 -0.04 0.97 0.79 1x0uB1 VAL 224 HG23 -0.01 0.01 -0.02 -0.04 0.95 0.89 1x0uB1 VAL 225 H -0.05 0.19 -0.13 -0.55 8.24 7.69 1x0uB1 VAL 225 HA -0.04 0.06 0.41 -0.75 4.13 3.81 1x0uB1 VAL 225 HB -0.10 0.02 0.07 -0.04 2.12 2.08 1x0uB1 VAL 225 HG13 -0.07 0.03 -0.00 -0.04 0.97 0.89 1x0uB1 VAL 225 HG23 -0.46 0.05 -0.16 -0.04 0.95 0.34 1x0uB1 HIS 226 H -0.15 0.46 -0.23 -0.55 8.41 7.95 1x0uB1 HIS 226 HA -0.12 -0.07 0.42 -0.75 4.63 4.10 1x0uB1 HIS 226 HB2 -0.03 0.10 -0.03 -0.04 3.26 3.27 1x0uB1 HIS 226 HB3 -0.10 -0.08 -0.08 -0.04 3.20 2.90 1x0uB1 HIS 226 HD2 0.02 0.08 -0.11 -0.04 6.97 6.91 1x0uB1 HIS 226 HE1 0.01 -0.03 0.02 -0.04 7.75 7.70 1x0uB1 ALA 227 H 0.04 0.44 -0.27 -0.55 8.40 8.06 1x0uB1 ALA 227 HA -0.01 0.28 0.58 -0.75 4.34 4.44 1x0uB1 ALA 227 HB3 0.08 -0.02 -0.03 -0.04 1.41 1.39 1x0uB1 THR 228 H 0.03 0.34 -0.16 -0.55 8.28 7.94 1x0uB1 THR 228 HA 0.23 0.42 0.89 -0.75 4.39 5.18 1x0uB1 THR 228 HB 0.11 -0.02 0.12 -0.04 4.32 4.49 1x0uB1 THR 228 HG23 0.05 -0.01 -0.05 -0.04 1.22 1.17 1x0uB1 LYS 229 H 0.02 0.63 0.20 -0.55 8.42 8.72 1x0uB1 LYS 229 HA 0.24 0.23 1.20 -0.75 4.32 5.24 1x0uB1 LYS 229 HB2 0.00 0.04 0.20 -0.04 1.87 2.07 1x0uB1 LYS 229 HB3 0.06 -0.04 0.03 -0.04 1.79 1.81 1x0uB1 LYS 229 HG2 0.08 0.05 -0.12 -0.04 1.46 1.43 1x0uB1 LYS 229 HG3 0.03 -0.04 -0.04 -0.04 1.46 1.38 1x0uB1 LYS 229 HD2 0.01 0.01 0.02 -0.04 1.69 1.69 1x0uB1 LYS 229 HD3 0.04 -0.01 0.01 -0.04 1.68 1.68 1x0uB1 LYS 229 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 1x0uB1 LYS 229 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.94 1x0uB1 SER 230 H -0.09 0.33 0.20 -0.55 8.46 8.35 1x0uB1 SER 230 HA -0.04 0.17 0.68 -0.75 4.49 4.55 1x0uB1 SER 230 HB2 0.00 0.04 0.09 -0.04 3.95 4.03 1x0uB1 SER 230 HB3 0.04 -0.01 0.03 -0.04 3.93 3.95 1x0uB1 GLY 231 H -0.82 0.19 -0.13 -0.55 8.43 7.13 1x0uB1 GLY 231 HA2 -1.74 0.09 0.22 -0.51 4.01 2.07 1x0uB1 GLY 231 HA3 -3.31 0.08 0.36 -0.51 4.01 0.63 1x0uB1 VAL 232 H -0.34 -0.06 -0.33 -0.55 8.24 6.97 1x0uB1 VAL 232 HA -0.25 0.19 0.37 -0.75 4.13 3.68 1x0uB1 VAL 232 HB -0.32 -0.12 -0.02 -0.04 2.12 1.62 1x0uB1 VAL 232 HG13 -0.27 -0.00 -0.16 -0.04 0.97 0.49 1x0uB1 VAL 232 HG23 -0.17 0.01 -0.09 -0.04 0.95 0.66 1x0uB1 VAL 233 H -0.19 0.23 -0.36 -0.55 8.24 7.38 1x0uB1 VAL 233 HA -0.07 0.15 0.79 -0.75 4.13 4.25 1x0uB1 VAL 233 HB 0.01 -0.08 -0.34 -0.04 2.12 1.66 1x0uB1 VAL 233 HG13 0.06 -0.02 -0.35 -0.04 0.97 0.62 1x0uB1 VAL 233 HG23 0.00 -0.02 -0.24 -0.04 0.95 0.65 1x0uB1 HIS 234 H 0.08 0.30 0.30 -0.55 8.41 8.54 1x0uB1 HIS 234 HA -0.42 0.14 0.77 -0.75 4.63 4.37 1x0uB1 HIS 234 HB2 -0.15 0.02 0.17 -0.04 3.26 3.25 1x0uB1 HIS 234 HB3 -0.58 -0.07 0.17 -0.04 3.20 2.67 1x0uB1 HIS 234 HD2 -0.62 -0.04 0.03 -0.04 6.97 6.30 1x0uB1 HIS 234 HE1 -0.12 0.13 -0.09 -0.04 7.75 7.63 1x0uB1 PHE 235 H 0.15 0.56 0.30 -0.55 8.34 8.79 1x0uB1 PHE 235 HA 0.07 0.16 0.94 -0.75 4.62 5.04 1x0uB1 PHE 235 HB2 0.03 -0.08 0.16 -0.04 3.15 3.21 1x0uB1 PHE 235 HB3 0.02 -0.01 -0.03 -0.04 3.06 2.99 1x0uB1 PHE 235 HD2 0.00 -0.05 -0.05 -0.04 7.28 7.14 1x0uB1 PHE 235 HE2 -0.24 0.18 -0.07 -0.04 7.38 7.21 1x0uB1 PHE 235 HZ -0.15 0.06 -0.15 -0.04 7.32 7.05 1x0uB1 MET 236 H 0.20 0.23 0.12 -0.55 8.47 8.47 1x0uB1 MET 236 HA 0.09 0.26 0.98 -0.75 4.52 5.10 1x0uB1 MET 236 HB2 0.08 0.04 -0.04 -0.04 2.15 2.18 1x0uB1 MET 236 HB3 0.10 -0.01 0.09 -0.04 2.03 2.17 1x0uB1 MET 236 HG2 0.02 -0.06 -0.26 -0.04 2.63 2.29 1x0uB1 MET 236 HG3 0.04 0.05 -0.04 -0.04 2.56 2.56 1x0uB1 MET 236 HE3 -0.12 -0.00 -0.08 -0.04 2.10 1.86 1x0uB1 VAL 237 H 0.05 0.83 0.40 -0.55 8.24 8.98 1x0uB1 VAL 237 HA 0.04 0.25 0.99 -0.75 4.13 4.65 1x0uB1 VAL 237 HB 0.03 0.09 -0.29 -0.04 2.12 1.91 1x0uB1 VAL 237 HG13 0.00 -0.04 -0.31 -0.04 0.97 0.59 1x0uB1 VAL 237 HG23 -0.00 -0.04 -0.03 -0.04 0.95 0.83 1x0uB1 ASP 238 H 0.00 0.19 0.18 -0.55 8.40 8.23 1x0uB1 ASP 238 HA -0.00 0.07 0.81 -0.75 4.63 4.75 1x0uB1 ASP 238 HB2 -0.00 0.02 0.14 -0.04 2.71 2.83 1x0uB1 ASP 238 HB3 -0.01 0.03 0.09 -0.04 2.70 2.76 1x0uB1 SER 239 H -0.01 0.14 0.07 -0.55 8.46 8.10 1x0uB1 SER 239 HA -0.03 0.29 0.83 -0.75 4.49 4.83 1x0uB1 SER 239 HB2 -0.03 -0.02 0.17 -0.04 3.95 4.03 1x0uB1 SER 239 HB3 -0.02 0.19 -0.08 -0.04 3.93 3.98 1x0uB1 GLU 240 H -0.03 0.30 0.19 -0.55 8.60 8.51 1x0uB1 GLU 240 HA -0.03 0.12 0.44 -0.75 4.29 4.07 1x0uB1 GLU 240 HB2 -0.03 0.02 0.11 -0.04 2.09 2.15 1x0uB1 GLU 240 HB3 -0.03 0.07 0.06 -0.04 1.99 2.05 1x0uB1 GLU 240 HG2 -0.02 0.02 0.05 -0.04 2.34 2.35 1x0uB1 GLU 240 HG3 -0.03 0.04 0.15 -0.04 2.34 2.46 1x0uB1 GLN 241 H -0.03 0.07 -0.16 -0.55 8.47 7.80 1x0uB1 GLN 241 HA -0.04 0.18 0.42 -0.75 4.36 4.16 1x0uB1 GLN 241 HB2 -0.03 -0.08 0.05 -0.04 2.15 2.05 1x0uB1 GLN 241 HB3 -0.04 0.10 -0.06 -0.04 2.02 1.98 1x0uB1 GLN 241 HG2 -0.03 0.07 -0.00 -0.04 2.40 2.39 1x0uB1 GLN 241 HG3 -0.03 0.07 -0.00 -0.04 2.39 2.38 1x0uB1 GLN 241 HE21 -0.04 0.02 -0.01 -0.04 6.97 6.90 1x0uB1 GLN 241 HE22 -0.03 0.07 -0.03 -0.04 7.69 7.66 1x0uB1 GLU 242 H -0.03 0.01 -0.25 -0.55 8.60 7.78 1x0uB1 GLU 242 HA -0.05 0.15 0.43 -0.75 4.29 4.07 1x0uB1 GLU 242 HB2 -0.02 -0.07 0.11 -0.04 2.09 2.07 1x0uB1 GLU 242 HB3 -0.03 0.09 0.04 -0.04 1.99 2.05 1x0uB1 GLU 242 HG2 -0.03 0.12 0.02 -0.04 2.34 2.41 1x0uB1 GLU 242 HG3 -0.02 -0.08 0.04 -0.04 2.34 2.23 1x0uB1 ALA 243 H -0.04 0.29 -0.36 -0.55 8.40 7.74 1x0uB1 ALA 243 HA -0.05 0.05 0.32 -0.75 4.34 3.91 1x0uB1 ALA 243 HB3 -0.03 0.04 -0.01 -0.04 1.41 1.36 1x0uB1 ILE 244 H -0.07 0.44 -0.14 -0.55 8.25 7.94 1x0uB1 ILE 244 HA -0.11 0.11 0.52 -0.75 4.18 3.95 1x0uB1 ILE 244 HB -0.12 0.03 0.03 -0.04 1.89 1.78 1x0uB1 ILE 244 HG12 -0.10 0.05 -0.61 -0.04 1.49 0.79 1x0uB1 ILE 244 HG13 -0.09 0.01 -0.32 -0.04 1.21 0.77 1x0uB1 ILE 244 HG23 -0.07 0.07 0.04 -0.04 0.93 0.93 1x0uB1 ILE 244 HD13 -0.06 0.07 0.04 -0.04 0.88 0.89 1x0uB1 ASN 245 H -0.08 0.28 -0.36 -0.55 8.53 7.83 1x0uB1 ASN 245 HA -0.09 0.12 0.47 -0.75 4.76 4.51 1x0uB1 ASN 245 HB2 -0.06 -0.02 0.18 -0.04 2.88 2.93 1x0uB1 ASN 245 HB3 -0.07 -0.01 -0.05 -0.04 2.79 2.63 1x0uB1 ASN 245 HD21 -0.04 -0.03 -0.05 -0.04 7.03 6.87 1x0uB1 ASN 245 HD22 -0.04 -0.06 -0.06 -0.04 7.74 7.54 1x0uB1 LEU 246 H -0.11 0.59 -0.12 -0.55 8.37 8.18 1x0uB1 LEU 246 HA -0.17 0.05 0.42 -0.75 4.35 3.90 1x0uB1 LEU 246 HB2 -0.15 -0.01 0.09 -0.04 1.64 1.53 1x0uB1 LEU 246 HB3 -0.18 0.07 0.08 -0.04 1.64 1.58 1x0uB1 LEU 246 HG -0.61 0.03 -0.16 -0.04 1.64 0.86 1x0uB1 LEU 246 HD13 -0.38 0.00 0.01 -0.04 0.93 0.52 1x0uB1 LEU 246 HD23 -0.34 -0.02 -0.08 -0.04 0.89 0.40 1x0uB1 THR 247 H -0.14 0.29 -0.44 -0.55 8.28 7.45 1x0uB1 THR 247 HA -0.16 0.03 0.30 -0.75 4.39 3.80 1x0uB1 THR 247 HB -0.13 0.14 0.10 -0.04 4.32 4.39 1x0uB1 THR 247 HG23 -0.12 -0.00 -0.19 -0.04 1.22 0.86 1x0uB1 LYS 248 H -0.13 0.39 -0.28 -0.55 8.42 7.85 1x0uB1 LYS 248 HA -0.12 0.07 0.39 -0.75 4.32 3.91 1x0uB1 LYS 248 HB2 -0.10 0.06 0.11 -0.04 1.87 1.90 1x0uB1 LYS 248 HB3 -0.10 -0.05 0.00 -0.04 1.79 1.61 1x0uB1 LYS 248 HG2 -0.15 -0.02 0.03 -0.04 1.46 1.27 1x0uB1 LYS 248 HG3 -0.13 0.33 0.15 -0.04 1.46 1.77 1x0uB1 LYS 248 HD2 -0.09 -0.10 0.03 -0.04 1.69 1.48 1x0uB1 LYS 248 HD3 -0.12 0.21 0.08 -0.04 1.68 1.81 1x0uB1 LYS 248 HE2 -0.09 -0.06 -0.04 -0.04 2.99 2.77 1x0uB1 LYS 248 HE3 -0.08 -0.02 0.01 -0.04 2.99 2.86 1x0uB1 ARG 249 H -0.12 0.39 -0.28 -0.55 8.46 7.89 1x0uB1 ARG 249 HA -0.12 0.04 0.39 -0.75 4.34 3.91 1x0uB1 ARG 249 HB2 -0.09 -0.02 0.08 -0.04 1.90 1.83 1x0uB1 ARG 249 HB3 -0.13 0.07 0.11 -0.04 1.80 1.81 1x0uB1 ARG 249 HG2 0.05 0.05 -0.17 -0.04 1.67 1.56 1x0uB1 ARG 249 HG3 -0.05 -0.02 -0.01 -0.04 1.67 1.56 1x0uB1 ARG 249 HD2 -0.03 -0.06 -0.04 -0.04 3.22 3.04 1x0uB1 ARG 249 HD3 -0.04 -0.01 -0.06 -0.04 3.22 3.06 1x0uB1 LEU 250 H -0.17 0.54 -0.20 -0.55 8.37 7.99 1x0uB1 LEU 250 HA -0.11 0.01 0.36 -0.75 4.35 3.86 1x0uB1 LEU 250 HB2 -0.28 0.07 0.10 -0.04 1.64 1.49 1x0uB1 LEU 250 HB3 -0.20 0.06 -0.02 -0.04 1.64 1.44 1x0uB1 LEU 250 HG -0.43 -0.06 -0.05 -0.04 1.64 1.06 1x0uB1 LEU 250 HD13 -0.37 -0.02 -0.11 -0.04 0.93 0.38 1x0uB1 LEU 250 HD23 -0.58 0.01 -0.08 -0.04 0.89 0.20 1x0uB1 LEU 251 H -0.12 0.52 -0.14 -0.55 8.37 8.09 1x0uB1 LEU 251 HA -0.08 0.04 0.34 -0.75 4.35 3.89 1x0uB1 LEU 251 HB2 -0.09 0.06 0.10 -0.04 1.64 1.67 1x0uB1 LEU 251 HB3 -0.06 0.02 -0.02 -0.04 1.64 1.54 1x0uB1 LEU 251 HG -0.08 0.05 0.00 -0.04 1.64 1.57 1x0uB1 LEU 251 HD13 -0.08 -0.04 -0.13 -0.04 0.93 0.65 1x0uB1 LEU 251 HD23 -0.02 -0.00 -0.07 -0.04 0.89 0.75 1x0uB1 SER 252 H -0.13 0.25 -0.59 -0.55 8.46 7.45 1x0uB1 SER 252 HA -0.11 0.03 0.39 -0.75 4.49 4.05 1x0uB1 SER 252 HB2 -0.21 -0.11 0.07 -0.04 3.95 3.66 1x0uB1 SER 252 HB3 -0.16 -0.01 0.10 -0.04 3.93 3.82 1x0uB1 TYR 253 H -0.07 0.44 -0.30 -0.55 8.29 7.81 1x0uB1 TYR 253 HA -0.08 0.13 0.75 -0.75 4.56 4.61 1x0uB1 TYR 253 HB2 -0.38 0.09 0.11 -0.04 3.06 2.83 1x0uB1 TYR 253 HB3 -0.33 -0.03 0.06 -0.04 2.98 2.64 1x0uB1 TYR 253 HD2 -0.04 0.09 -0.01 -0.04 7.15 7.15 1x0uB1 TYR 253 HE2 0.04 -0.08 -0.23 -0.04 6.85 6.53 1x0uB1 LEU 254 H -0.07 0.22 -0.23 -0.55 8.37 7.74 1x0uB1 LEU 254 HA -0.03 0.22 0.90 -0.75 4.35 4.69 1x0uB1 LEU 254 HB2 -0.06 -0.04 0.04 -0.04 1.64 1.54 1x0uB1 LEU 254 HB3 -0.09 0.09 0.06 -0.04 1.64 1.66 1x0uB1 LEU 254 HG -0.18 0.16 -0.08 -0.04 1.64 1.51 1x0uB1 LEU 254 HD13 0.02 -0.06 -0.14 -0.04 0.93 0.71 1x0uB1 LEU 254 HD23 -0.06 0.02 -0.19 -0.04 0.89 0.62 1x0uB1 PRO 255 HA 0.03 0.05 0.60 -0.51 4.44 4.61 1x0uB1 PRO 255 HB2 0.08 -0.10 -0.01 -0.04 2.28 2.21 1x0uB1 PRO 255 HB3 0.06 0.08 -0.40 -0.04 2.02 1.72 1x0uB1 PRO 255 HG2 0.16 -0.10 -0.13 -0.04 2.03 1.92 1x0uB1 PRO 255 HG3 0.17 0.34 0.04 -0.04 2.03 2.54 1x0uB1 PRO 255 HD2 -0.06 -0.04 0.21 -0.04 3.68 3.75 1x0uB1 PRO 255 HD3 0.04 0.22 0.19 -0.04 3.65 4.06 1x0uB1 SER 256 H 0.04 0.07 0.19 -0.55 8.46 8.22 1x0uB1 SER 256 HA 0.03 0.06 0.52 -0.75 4.49 4.35 1x0uB1 SER 256 HB2 0.05 -0.05 0.20 -0.04 3.95 4.11 1x0uB1 SER 256 HB3 0.05 0.17 0.29 -0.04 3.93 4.41 1x0uB1 ASN 257 H 0.10 0.16 -0.03 -0.55 8.53 8.22 1x0uB1 ASN 257 HA 0.24 0.20 0.63 -0.75 4.76 5.08 1x0uB1 ASN 257 HB2 0.09 -0.02 0.19 -0.04 2.88 3.09 1x0uB1 ASN 257 HB3 0.08 0.07 -0.11 -0.04 2.79 2.80 1x0uB1 ASN 257 HD21 0.04 -0.09 0.01 -0.04 7.03 6.95 1x0uB1 ASN 257 HD22 0.04 0.47 0.10 -0.04 7.74 8.31 1x0uB1 ASN 258 H 0.11 0.56 0.31 -0.55 8.53 8.96 1x0uB1 ASN 258 HA -0.01 0.17 0.48 -0.75 4.76 4.65 1x0uB1 ASN 258 HB2 -0.26 0.11 0.31 -0.04 2.88 3.00 1x0uB1 ASN 258 HB3 -0.44 0.16 0.20 -0.04 2.79 2.67 1x0uB1 ASN 258 HD21 -0.06 -0.16 0.08 -0.04 7.03 6.84 1x0uB1 ASN 258 HD22 -0.16 0.23 0.19 -0.04 7.74 7.96 1x0uB1 MET 259 H 0.04 -0.01 -0.39 -0.55 8.47 7.56 1x0uB1 MET 259 HA -0.00 0.20 0.73 -0.75 4.52 4.69 1x0uB1 MET 259 HB2 0.02 -0.02 0.03 -0.04 2.15 2.14 1x0uB1 MET 259 HB3 0.01 -0.06 0.15 -0.04 2.03 2.09 1x0uB1 MET 259 HG2 -0.00 -0.00 -0.02 -0.04 2.63 2.56 1x0uB1 MET 259 HG3 0.00 -0.06 0.02 -0.04 2.56 2.48 1x0uB1 MET 259 HE3 -0.01 -0.02 0.01 -0.04 2.10 2.03 1x0uB1 GLU 260 H 0.06 0.45 -0.23 -0.55 8.60 8.33 1x0uB1 GLU 260 HA 0.04 0.13 1.07 -0.75 4.29 4.78 1x0uB1 GLU 260 HB2 0.06 0.02 0.06 -0.04 2.09 2.18 1x0uB1 GLU 260 HB3 0.04 -0.05 0.16 -0.04 1.99 2.11 1x0uB1 GLU 260 HG2 0.03 0.02 -0.39 -0.04 2.34 1.96 1x0uB1 GLU 260 HG3 0.05 -0.04 -0.03 -0.04 2.34 2.28 1x0uB1 GLU 261 H 0.05 -0.03 0.18 -0.55 8.60 8.26 1x0uB1 GLU 261 HA 0.05 0.25 0.60 -0.75 4.29 4.43 1x0uB1 GLU 261 HB2 0.05 -0.06 0.15 -0.04 2.09 2.19 1x0uB1 GLU 261 HB3 0.07 -0.14 0.12 -0.04 1.99 1.99 1x0uB1 GLU 261 HG2 0.09 -0.16 0.06 -0.04 2.34 2.28 1x0uB1 GLU 261 HG3 0.05 0.25 0.11 -0.04 2.34 2.71 1x0uB1 PRO 262 HA 0.04 0.06 0.45 -0.51 4.44 4.48 1x0uB1 PRO 262 HB2 0.05 0.02 0.06 -0.04 2.28 2.36 1x0uB1 PRO 262 HB3 0.05 0.10 0.14 -0.04 2.02 2.27 1x0uB1 PRO 262 HG2 0.03 -0.11 0.17 -0.04 2.03 2.07 1x0uB1 PRO 262 HG3 0.06 0.07 0.09 -0.04 2.03 2.22 1x0uB1 PRO 262 HD2 0.04 0.05 0.33 -0.04 3.68 4.07 1x0uB1 PRO 262 HD3 0.06 0.36 0.17 -0.04 3.65 4.20 1x0uB1 PRO 263 HA 0.08 -0.05 0.52 -0.51 4.44 4.48 1x0uB1 PRO 263 HB2 0.01 -0.18 0.05 -0.04 2.28 2.12 1x0uB1 PRO 263 HB3 0.02 -0.03 0.13 -0.04 2.02 2.11 1x0uB1 PRO 263 HG2 -0.04 0.16 0.09 -0.04 2.03 2.21 1x0uB1 PRO 263 HG3 -0.03 0.11 0.03 -0.04 2.03 2.11 1x0uB1 PRO 263 HD2 0.01 0.19 -0.19 -0.04 3.68 3.65 1x0uB1 PRO 263 HD3 0.02 0.12 -0.01 -0.04 3.65 3.74 1x0uB1 TYR 264 H 0.21 0.00 0.18 -0.55 8.29 8.14 1x0uB1 TYR 264 HA 0.03 0.38 0.57 -0.75 4.56 4.78 1x0uB1 TYR 264 HB2 0.01 -0.08 0.13 -0.04 3.06 3.09 1x0uB1 TYR 264 HB3 0.01 -0.14 -0.13 -0.04 2.98 2.67 1x0uB1 TYR 264 HD2 0.02 -0.04 -0.01 -0.04 7.15 7.08 1x0uB1 TYR 264 HE2 0.03 0.04 0.02 -0.04 6.85 6.90 1x0uB1 ILE 265 H 0.08 -0.01 -0.11 -0.55 8.25 7.66 1x0uB1 ILE 265 HA 0.03 -0.20 0.38 -0.75 4.18 3.64 1x0uB1 ILE 265 HB -0.07 0.16 -0.09 -0.04 1.89 1.86 1x0uB1 ILE 265 HG12 -0.02 -0.11 0.06 -0.04 1.49 1.37 1x0uB1 ILE 265 HG13 -0.01 -0.07 -0.06 -0.04 1.21 1.03 1x0uB1 ILE 265 HG23 -0.06 -0.03 -0.12 -0.04 0.93 0.68 1x0uB1 ILE 265 HD13 -0.11 0.08 0.06 -0.04 0.88 0.87 1x0uB1 ASP 266 H 0.04 -0.06 0.02 -0.55 8.40 7.86 1x0uB1 ASP 266 HA 0.03 -0.19 0.43 -0.75 4.63 4.14 1x0uB1 ASP 266 HB2 0.01 0.28 -0.25 -0.04 2.71 2.71 1x0uB1 ASP 266 HB3 0.02 0.03 0.11 -0.04 2.70 2.82 1x0uB1 THR 267 H 0.03 0.00 0.09 -0.55 8.28 7.85 1x0uB1 THR 267 HA 0.05 -0.00 0.29 -0.75 4.39 3.98 1x0uB1 THR 267 HB 0.02 -0.01 0.08 -0.04 4.32 4.38 1x0uB1 THR 267 HG23 0.02 -0.02 -0.13 -0.04 1.22 1.05 1x0uB1 GLY 268 H 0.09 0.15 -0.05 -0.55 8.43 8.07 1x0uB1 GLY 268 HA2 0.05 0.13 0.91 -0.51 4.01 4.60 1x0uB1 GLY 268 HA3 0.08 0.05 0.26 -0.51 4.01 3.89 1x0uB1 ASP 269 H 0.04 0.14 0.02 -0.55 8.40 8.05 1x0uB1 ASP 269 HA 0.05 0.26 0.89 -0.75 4.63 5.08 1x0uB1 ASP 269 HB2 0.03 -0.03 0.02 -0.04 2.71 2.68 1x0uB1 ASP 269 HB3 0.03 0.00 0.00 -0.04 2.70 2.69 1x0uB1 PRO 270 HA 0.02 0.08 0.32 -0.51 4.44 4.35 1x0uB1 PRO 270 HB2 0.03 0.04 0.20 -0.04 2.28 2.51 1x0uB1 PRO 270 HB3 0.02 -0.01 0.11 -0.04 2.02 2.10 1x0uB1 PRO 270 HG2 0.04 0.07 -0.07 -0.04 2.03 2.02 1x0uB1 PRO 270 HG3 0.03 0.06 0.07 -0.04 2.03 2.15 1x0uB1 PRO 270 HD2 0.04 -0.03 -0.12 -0.04 3.68 3.53 1x0uB1 PRO 270 HD3 0.03 0.07 0.15 -0.04 3.65 3.86 1x0uB1 ALA 271 H 0.03 0.91 -0.13 -0.55 8.40 8.67 1x0uB1 ALA 271 HA 0.03 0.07 0.51 -0.75 4.34 4.20 1x0uB1 ALA 271 HB3 0.03 0.01 0.12 -0.04 1.41 1.53 1x0uB1 ASP 272 H 0.02 0.37 0.23 -0.55 8.40 8.48 1x0uB1 ASP 272 HA 0.00 0.02 0.40 -0.75 4.63 4.29 1x0uB1 ASP 272 HB2 0.01 0.07 -0.18 -0.04 2.71 2.56 1x0uB1 ASP 272 HB3 0.00 -0.45 0.24 -0.04 2.70 2.45 1x0uB1 ARG 273 H -0.01 0.04 0.14 -0.55 8.46 8.08 1x0uB1 ARG 273 HA -0.02 0.26 0.50 -0.75 4.34 4.32 1x0uB1 ARG 273 HB2 -0.01 0.01 0.14 -0.04 1.90 1.99 1x0uB1 ARG 273 HB3 -0.03 -0.21 0.16 -0.04 1.80 1.69 1x0uB1 ARG 273 HG2 -0.04 0.05 0.03 -0.04 1.67 1.67 1x0uB1 ARG 273 HG3 -0.02 0.03 0.08 -0.04 1.67 1.71 1x0uB1 ARG 273 HD2 -0.03 0.02 0.02 -0.04 3.22 3.19 1x0uB1 ARG 273 HD3 -0.02 0.04 0.04 -0.04 3.22 3.25 1x0uB1 ASP 274 H -0.03 0.02 0.16 -0.55 8.40 7.99 1x0uB1 ASP 274 HA 0.01 0.44 0.90 -0.75 4.63 5.22 1x0uB1 ASP 274 HB2 -0.04 -0.32 0.19 -0.04 2.71 2.49 1x0uB1 ASP 274 HB3 0.01 0.08 0.15 -0.04 2.70 2.90 1x0uB1 ALA 275 H -0.00 0.20 -0.31 -0.55 8.40 7.74 1x0uB1 ALA 275 HA -0.00 -0.04 0.30 -0.75 4.34 3.84 1x0uB1 ALA 275 HB3 0.01 0.05 -0.02 -0.04 1.41 1.41 1x0uB1 THR 276 H -0.02 0.00 -0.06 -0.55 8.28 7.66 1x0uB1 THR 276 HA -0.04 -0.13 0.33 -0.75 4.39 3.80 1x0uB1 THR 276 HB -0.01 0.05 -0.01 -0.04 4.32 4.30 1x0uB1 THR 276 HG23 -0.02 0.01 -0.01 -0.04 1.22 1.15 1x0uB1 GLY 277 H -0.05 -0.21 0.05 -0.55 8.43 7.68 1x0uB1 GLY 277 HA2 -0.02 -0.02 0.33 -0.51 4.01 3.78 1x0uB1 GLY 277 HA3 -0.01 0.31 0.62 -0.51 4.01 4.42 1x0uB1 VAL 278 H -0.06 0.06 0.14 -0.55 8.24 7.83 1x0uB1 VAL 278 HA 0.03 0.20 0.45 -0.75 4.13 4.06 1x0uB1 VAL 278 HB -0.02 0.11 0.10 -0.04 2.12 2.27 1x0uB1 VAL 278 HG13 -0.30 0.02 -0.33 -0.04 0.97 0.32 1x0uB1 VAL 278 HG23 0.19 0.04 0.00 -0.04 0.95 1.14 1x0uB1 GLU 279 H -0.15 -0.01 -0.17 -0.55 8.60 7.73 1x0uB1 GLU 279 HA -0.13 0.18 0.51 -0.75 4.29 4.10 1x0uB1 GLU 279 HB2 -0.15 0.11 0.14 -0.04 2.09 2.14 1x0uB1 GLU 279 HB3 -0.32 -0.14 0.09 -0.04 1.99 1.58 1x0uB1 GLU 279 HG2 -0.07 0.13 -0.30 -0.04 2.34 2.06 1x0uB1 GLU 279 HG3 -0.11 0.01 -0.02 -0.04 2.34 2.18 1x0uB1 GLN 280 H -0.03 0.25 -0.69 -0.55 8.47 7.46 1x0uB1 GLN 280 HA -0.02 0.11 0.47 -0.75 4.36 4.17 1x0uB1 GLN 280 HB2 0.00 0.12 0.00 -0.04 2.15 2.23 1x0uB1 GLN 280 HB3 -0.00 -0.03 0.02 -0.04 2.02 1.97 1x0uB1 GLN 280 HG2 -0.03 -0.28 -0.09 -0.04 2.40 1.96 1x0uB1 GLN 280 HG3 -0.01 0.09 0.10 -0.04 2.39 2.53 1x0uB1 GLN 280 HE21 -0.02 -0.03 -0.06 -0.04 6.97 6.83 1x0uB1 GLN 280 HE22 -0.01 0.12 -0.04 -0.04 7.69 7.71 1x0uB1 ILE 281 H 0.01 0.21 -0.18 -0.55 8.25 7.75 1x0uB1 ILE 281 HA 0.02 0.01 0.29 -0.75 4.18 3.74 1x0uB1 ILE 281 HB 0.04 0.11 0.02 -0.04 1.89 2.01 1x0uB1 ILE 281 HG12 0.05 -0.04 -0.00 -0.04 1.49 1.45 1x0uB1 ILE 281 HG13 0.04 0.07 0.07 -0.04 1.21 1.35 1x0uB1 ILE 281 HG23 0.09 -0.03 -0.10 -0.04 0.93 0.86 1x0uB1 ILE 281 HD13 0.07 -0.01 -0.17 -0.04 0.88 0.73 1x0uB1 VAL 282 H -0.06 0.10 -0.61 -0.55 8.24 7.12 1x0uB1 VAL 282 HA -0.55 0.13 0.60 -0.75 4.13 3.56 1x0uB1 VAL 282 HB -0.01 -0.01 0.03 -0.04 2.12 2.09 1x0uB1 VAL 282 HG13 -0.11 0.05 -0.20 -0.04 0.97 0.67 1x0uB1 VAL 282 HG23 -0.37 -0.02 -0.12 -0.04 0.95 0.40 1x0uB1 PRO 283 HA 0.00 -0.01 0.38 -0.51 4.44 4.30 1x0uB1 PRO 283 HB2 0.04 0.17 -0.01 -0.04 2.28 2.44 1x0uB1 PRO 283 HB3 0.03 -0.14 0.11 -0.04 2.02 1.98 1x0uB1 PRO 283 HG2 0.11 0.24 -0.15 -0.04 2.03 2.19 1x0uB1 PRO 283 HG3 0.06 -0.00 0.03 -0.04 2.03 2.08 1x0uB1 PRO 283 HD2 0.00 0.10 0.08 -0.04 3.68 3.83 1x0uB1 PRO 283 HD3 -0.09 0.32 0.30 -0.04 3.65 4.14 1x0uB1 ASN 284 H 0.01 0.08 0.17 -0.55 8.53 8.24 1x0uB1 ASN 284 HA 0.01 0.17 0.47 -0.75 4.76 4.65 1x0uB1 ASN 284 HB2 0.01 -0.08 0.09 -0.04 2.88 2.87 1x0uB1 ASN 284 HB3 0.02 -0.01 0.06 -0.04 2.79 2.81 1x0uB1 ASN 284 HD21 0.01 0.01 0.03 -0.04 7.03 7.04 1x0uB1 ASN 284 HD22 0.01 -0.05 0.05 -0.04 7.74 7.71 1x0uB1 ASP 285 H 0.02 0.02 -0.10 -0.55 8.40 7.79 1x0uB1 ASP 285 HA 0.03 0.06 0.51 -0.75 4.63 4.47 1x0uB1 ASP 285 HB2 0.02 0.02 0.11 -0.04 2.71 2.82 1x0uB1 ASP 285 HB3 0.03 0.04 0.19 -0.04 2.70 2.91 1x0uB1 ALA 286 H 0.03 0.21 0.20 -0.55 8.40 8.30 1x0uB1 ALA 286 HA 0.04 0.20 0.23 -0.75 4.34 4.06 1x0uB1 ALA 286 HB3 0.05 0.00 0.09 -0.04 1.41 1.51 1x0uB1 ALA 287 H 0.03 -0.08 -0.79 -0.55 8.40 7.01 1x0uB1 ALA 287 HA 0.03 0.21 0.82 -0.75 4.34 4.65 1x0uB1 ALA 287 HB3 0.03 -0.03 0.00 -0.04 1.41 1.36 1x0uB1 LYS 288 H 0.04 0.64 -0.01 -0.55 8.42 8.54 1x0uB1 LYS 288 HA 0.03 0.11 0.81 -0.75 4.32 4.52 1x0uB1 LYS 288 HB2 0.05 0.07 0.19 -0.04 1.87 2.13 1x0uB1 LYS 288 HB3 0.05 0.10 0.07 -0.04 1.79 1.97 1x0uB1 LYS 288 HG2 0.02 0.02 0.01 -0.04 1.46 1.48 1x0uB1 LYS 288 HG3 0.03 -0.15 -0.02 -0.04 1.46 1.27 1x0uB1 LYS 288 HD2 0.03 -0.11 0.08 -0.04 1.69 1.64 1x0uB1 LYS 288 HD3 0.03 0.07 0.04 -0.04 1.68 1.78 1x0uB1 LYS 288 HE2 0.02 0.02 0.01 -0.04 2.99 3.00 1x0uB1 LYS 288 HE3 0.02 -0.05 0.01 -0.04 2.99 2.93 1x0uB1 PRO 289 HA 0.03 0.13 0.49 -0.51 4.44 4.58 1x0uB1 PRO 289 HB2 -0.09 -0.06 -0.04 -0.04 2.28 2.06 1x0uB1 PRO 289 HB3 -0.06 0.16 0.08 -0.04 2.02 2.17 1x0uB1 PRO 289 HG2 -0.00 -0.01 -0.04 -0.04 2.03 1.94 1x0uB1 PRO 289 HG3 -0.02 0.00 0.06 -0.04 2.03 2.03 1x0uB1 PRO 289 HD2 0.02 0.01 0.24 -0.04 3.68 3.91 1x0uB1 PRO 289 HD3 0.01 0.20 0.22 -0.04 3.65 4.04 1x0uB1 TYR 290 H -0.31 0.29 0.17 -0.55 8.29 7.90 1x0uB1 TYR 290 HA -0.02 0.06 0.44 -0.75 4.56 4.29 1x0uB1 TYR 290 HB2 -0.02 -0.01 0.10 -0.04 3.06 3.10 1x0uB1 TYR 290 HB3 -0.01 0.24 0.00 -0.04 2.98 3.17 1x0uB1 TYR 290 HD2 -0.04 0.08 -0.37 -0.04 7.15 6.78 1x0uB1 TYR 290 HE2 -0.09 -0.00 -0.12 -0.04 6.85 6.60 1x0uB1 ASN 291 H 0.07 0.21 0.11 -0.55 8.53 8.38 1x0uB1 ASN 291 HA -0.18 0.11 0.78 -0.75 4.76 4.72 1x0uB1 ASN 291 HB2 -0.05 0.07 0.08 -0.04 2.88 2.94 1x0uB1 ASN 291 HB3 -0.02 0.03 0.19 -0.04 2.79 2.96 1x0uB1 ASN 291 HD21 -0.14 0.10 0.01 -0.04 7.03 6.96 1x0uB1 ASN 291 HD22 -0.14 0.06 0.10 -0.04 7.74 7.73 1x0uB1 MET 292 H -0.27 0.24 0.23 -0.55 8.47 8.12 1x0uB1 MET 292 HA 0.03 0.08 0.36 -0.75 4.52 4.24 1x0uB1 MET 292 HB2 -0.26 0.09 0.19 -0.04 2.15 2.13 1x0uB1 MET 292 HB3 -0.20 -0.01 0.11 -0.04 2.03 1.90 1x0uB1 MET 292 HG2 -0.15 0.25 -0.04 -0.04 2.63 2.65 1x0uB1 MET 292 HG3 -0.17 -0.07 -0.18 -0.04 2.56 2.10 1x0uB1 MET 292 HE3 -0.10 0.01 -0.10 -0.04 2.10 1.87 1x0uB1 ARG 293 H -0.23 0.07 -0.23 -0.55 8.46 7.53 1x0uB1 ARG 293 HA -0.48 0.12 0.32 -0.75 4.34 3.55 1x0uB1 ARG 293 HB2 -0.36 -0.04 -0.02 -0.04 1.90 1.43 1x0uB1 ARG 293 HB3 -0.79 0.09 -0.01 -0.04 1.80 1.05 1x0uB1 ARG 293 HG2 -0.20 0.08 -0.03 -0.04 1.67 1.48 1x0uB1 ARG 293 HG3 -0.16 -0.08 0.02 -0.04 1.67 1.41 1x0uB1 ARG 293 HD2 0.00 -0.04 -0.01 -0.04 3.22 3.13 1x0uB1 ARG 293 HD3 0.13 0.05 -0.02 -0.04 3.22 3.33 1x0uB1 GLU 294 H -0.22 0.29 -0.42 -0.55 8.60 7.71 1x0uB1 GLU 294 HA -0.21 0.09 0.42 -0.75 4.29 3.83 1x0uB1 GLU 294 HB2 0.00 0.22 0.13 -0.04 2.09 2.40 1x0uB1 GLU 294 HB3 0.04 0.01 -0.04 -0.04 1.99 1.95 1x0uB1 GLU 294 HG2 0.09 0.03 0.01 -0.04 2.34 2.44 1x0uB1 GLU 294 HG3 -0.03 -0.08 0.00 -0.04 2.34 2.19 1x0uB1 ILE 295 H -0.05 0.26 -0.21 -0.55 8.25 7.70 1x0uB1 ILE 295 HA 0.10 0.03 0.43 -0.75 4.18 3.98 1x0uB1 ILE 295 HB -0.01 0.17 0.14 -0.04 1.89 2.15 1x0uB1 ILE 295 HG12 0.19 0.02 0.01 -0.04 1.49 1.67 1x0uB1 ILE 295 HG13 0.12 -0.01 0.00 -0.04 1.21 1.28 1x0uB1 ILE 295 HG23 0.12 -0.01 -0.15 -0.04 0.93 0.84 1x0uB1 ILE 295 HD13 -0.07 -0.01 -0.07 -0.04 0.88 0.69 1x0uB1 ILE 296 H -0.18 0.37 -0.15 -0.55 8.25 7.74 1x0uB1 ILE 296 HA -0.04 0.03 0.29 -0.75 4.18 3.70 1x0uB1 ILE 296 HB -0.24 0.02 -0.05 -0.04 1.89 1.58 1x0uB1 ILE 296 HG12 -0.54 -0.03 -0.10 -0.04 1.49 0.77 1x0uB1 ILE 296 HG13 -0.07 0.12 -0.84 -0.04 1.21 0.37 1x0uB1 ILE 296 HG23 -0.35 -0.02 -0.01 -0.04 0.93 0.51 1x0uB1 ILE 296 HD13 -0.65 0.01 -0.23 -0.04 0.88 -0.03 1x0uB1 TYR 297 H -0.19 0.61 -0.16 -0.55 8.29 8.01 1x0uB1 TYR 297 HA 0.01 0.09 0.26 -0.75 4.56 4.17 1x0uB1 TYR 297 HB2 0.02 0.05 0.12 -0.04 3.06 3.20 1x0uB1 TYR 297 HB3 0.03 -0.05 -0.00 -0.04 2.98 2.91 1x0uB1 TYR 297 HD2 0.01 -0.03 -0.06 -0.04 7.15 7.03 1x0uB1 TYR 297 HE2 0.08 -0.05 -0.06 -0.04 6.85 6.77 1x0uB1 LYS 298 H 0.11 0.35 -0.45 -0.55 8.42 7.88 1x0uB1 LYS 298 HA 0.09 0.02 0.41 -0.75 4.32 4.09 1x0uB1 LYS 298 HB2 0.08 0.13 0.09 -0.04 1.87 2.13 1x0uB1 LYS 298 HB3 0.06 -0.15 0.06 -0.04 1.79 1.71 1x0uB1 LYS 298 HG2 0.10 -0.05 -0.05 -0.04 1.46 1.43 1x0uB1 LYS 298 HG3 0.08 0.16 0.04 -0.04 1.46 1.70 1x0uB1 LYS 298 HD2 0.04 -0.15 -0.12 -0.04 1.69 1.42 1x0uB1 LYS 298 HD3 0.04 -0.01 -0.07 -0.04 1.68 1.60 1x0uB1 LYS 298 HE2 0.06 -0.01 -0.08 -0.04 2.99 2.93 1x0uB1 LYS 298 HE3 0.05 -0.04 -0.10 -0.04 2.99 2.87 1x0uB1 ILE 299 H 0.07 0.34 -0.28 -0.55 8.25 7.83 1x0uB1 ILE 299 HA 0.06 -0.04 0.59 -0.75 4.18 4.04 1x0uB1 ILE 299 HB 0.05 0.07 0.11 -0.04 1.89 2.07 1x0uB1 ILE 299 HG12 0.13 -0.16 -0.11 -0.04 1.49 1.30 1x0uB1 ILE 299 HG13 0.10 0.39 -0.01 -0.04 1.21 1.65 1x0uB1 ILE 299 HG23 0.06 -0.04 -0.22 -0.04 0.93 0.69 1x0uB1 ILE 299 HD13 0.10 -0.04 -0.18 -0.04 0.88 0.72 1x0uB1 VAL 300 H 0.08 0.51 0.01 -0.55 8.24 8.28 1x0uB1 VAL 300 HA 0.08 0.07 0.54 -0.75 4.13 4.07 1x0uB1 VAL 300 HB 0.14 0.02 0.15 -0.04 2.12 2.39 1x0uB1 VAL 300 HG13 0.09 -0.01 -0.12 -0.04 0.97 0.88 1x0uB1 VAL 300 HG23 0.15 0.06 -0.26 -0.04 0.95 0.86 1x0uB1 ASP 301 H 0.10 0.73 0.34 -0.55 8.40 9.02 1x0uB1 ASP 301 HA 0.06 -0.00 0.45 -0.75 4.63 4.38 1x0uB1 ASP 301 HB2 0.09 0.04 0.12 -0.04 2.71 2.93 1x0uB1 ASP 301 HB3 0.07 0.02 0.00 -0.04 2.70 2.75 1x0uB1 ASN 302 H 0.05 0.14 0.22 -0.55 8.53 8.39 1x0uB1 ASN 302 HA 0.03 -0.01 0.35 -0.75 4.76 4.38 1x0uB1 ASN 302 HB2 0.05 0.14 -0.13 -0.04 2.88 2.89 1x0uB1 ASN 302 HB3 0.02 -0.04 0.18 -0.04 2.79 2.92 1x0uB1 ASN 302 HD21 0.03 0.02 -0.02 -0.04 7.03 7.02 1x0uB1 ASN 302 HD22 0.03 0.06 -0.09 -0.04 7.74 7.71 1x0uB1 GLY 303 H 0.07 0.45 -0.64 -0.55 8.43 7.76 1x0uB1 GLY 303 HA2 0.11 0.33 0.33 -0.51 4.01 4.27 1x0uB1 GLY 303 HA3 -0.01 -0.10 0.37 -0.51 4.01 3.77 1x0uB1 GLU 304 H 0.08 0.44 -0.50 -0.55 8.60 8.07 1x0uB1 GLU 304 HA 0.07 -0.05 0.36 -0.75 4.29 3.92 1x0uB1 GLU 304 HB2 0.09 0.09 0.05 -0.04 2.09 2.28 1x0uB1 GLU 304 HB3 0.18 -0.03 -0.01 -0.04 1.99 2.09 1x0uB1 GLU 304 HG2 0.16 0.02 -0.10 -0.04 2.34 2.37 1x0uB1 GLU 304 HG3 0.11 -0.07 -0.02 -0.04 2.34 2.31 1x0uB1 PHE 305 H 0.17 0.13 0.13 -0.55 8.34 8.22 1x0uB1 PHE 305 HA 0.07 0.30 0.74 -0.75 4.62 4.98 1x0uB1 PHE 305 HB2 0.18 0.11 -0.38 -0.04 3.15 3.02 1x0uB1 PHE 305 HB3 0.20 -0.08 -0.00 -0.04 3.06 3.14 1x0uB1 PHE 305 HD2 0.09 0.04 -0.20 -0.04 7.28 7.17 1x0uB1 PHE 305 HE2 -0.06 0.03 -0.31 -0.04 7.38 7.00 1x0uB1 PHE 305 HZ -0.15 -0.00 -0.57 -0.04 7.32 6.56 1x0uB1 LEU 306 H -0.34 0.77 0.20 -0.55 8.37 8.46 1x0uB1 LEU 306 HA -0.15 0.07 0.88 -0.75 4.35 4.39 1x0uB1 LEU 306 HB2 0.02 -0.00 -0.00 -0.04 1.64 1.61 1x0uB1 LEU 306 HB3 -0.22 0.03 0.21 -0.04 1.64 1.62 1x0uB1 LEU 306 HG 0.08 -0.00 -0.19 -0.04 1.64 1.49 1x0uB1 LEU 306 HD13 -0.14 -0.02 -0.01 -0.04 0.93 0.71 1x0uB1 LEU 306 HD23 -0.03 0.01 -0.11 -0.04 0.89 0.73 1x0uB1 GLU 307 H -0.28 0.14 0.11 -0.55 8.60 8.02 1x0uB1 GLU 307 HA -0.65 0.15 0.71 -0.75 4.29 3.74 1x0uB1 GLU 307 HB2 -0.11 -0.03 0.05 -0.04 2.09 1.95 1x0uB1 GLU 307 HB3 -0.06 -0.11 0.12 -0.04 1.99 1.90 1x0uB1 GLU 307 HG2 -0.07 0.16 -0.06 -0.04 2.34 2.32 1x0uB1 GLU 307 HG3 0.04 0.11 0.06 -0.04 2.34 2.50 1x0uB1 VAL 308 H -0.32 0.64 0.46 -0.55 8.24 8.48 1x0uB1 VAL 308 HA -0.60 0.09 0.82 -0.75 4.13 3.70 1x0uB1 VAL 308 HB -0.30 0.04 0.00 -0.04 2.12 1.82 1x0uB1 VAL 308 HG13 -0.02 0.00 0.01 -0.04 0.97 0.92 1x0uB1 VAL 308 HG23 0.05 0.01 -0.03 -0.04 0.95 0.93 1x0uB1 HIS 309 H -0.40 0.29 0.34 -0.55 8.41 8.09 1x0uB1 HIS 309 HA -0.04 0.05 0.47 -0.75 4.63 4.36 1x0uB1 HIS 309 HB2 0.04 0.03 -0.33 -0.04 3.26 2.96 1x0uB1 HIS 309 HB3 0.17 0.06 0.26 -0.04 3.20 3.65 1x0uB1 HIS 309 HD2 -0.10 0.09 0.09 -0.04 6.97 7.00 1x0uB1 HIS 309 HE1 0.04 0.03 -0.02 -0.04 7.75 7.75 1x0uB1 LYS 310 H -0.06 0.13 -0.36 -0.55 8.42 7.58 1x0uB1 LYS 310 HA -0.08 0.13 0.29 -0.75 4.32 3.91 1x0uB1 LYS 310 HB2 -0.06 0.05 0.02 -0.04 1.87 1.84 1x0uB1 LYS 310 HB3 0.00 -0.05 0.10 -0.04 1.79 1.80 1x0uB1 LYS 310 HG2 -0.34 -0.07 -0.07 -0.04 1.46 0.94 1x0uB1 LYS 310 HG3 -0.86 0.06 -0.71 -0.04 1.46 -0.09 1x0uB1 LYS 310 HD2 -0.30 -0.06 -0.05 -0.04 1.69 1.24 1x0uB1 LYS 310 HD3 -0.12 0.04 0.02 -0.04 1.68 1.58 1x0uB1 LYS 310 HE2 0.02 0.06 0.04 -0.04 2.99 3.07 1x0uB1 LYS 310 HE3 0.04 -0.05 0.01 -0.04 2.99 2.96 1x0uB1 HIS 311 H 0.13 0.08 -0.19 -0.55 8.41 7.89 1x0uB1 HIS 311 HA 0.04 0.18 0.94 -0.75 4.63 5.04 1x0uB1 HIS 311 HB2 0.08 0.02 -0.05 -0.04 3.26 3.26 1x0uB1 HIS 311 HB3 0.06 -0.06 0.13 -0.04 3.20 3.29 1x0uB1 HIS 311 HD2 0.02 -0.01 0.00 -0.04 6.97 6.93 1x0uB1 HIS 311 HE1 0.05 -0.00 -0.03 -0.04 7.75 7.73 1x0uB1 TRP 312 H 0.20 0.54 -0.22 -0.55 7.97 7.95 1x0uB1 TRP 312 HA -0.03 0.12 0.93 -0.75 4.62 4.89 1x0uB1 TRP 312 HB2 -0.03 0.31 -0.10 -0.04 3.23 3.37 1x0uB1 TRP 312 HB3 -0.21 0.06 0.07 -0.04 3.23 3.11 1x0uB1 TRP 312 HD1 -0.04 0.28 -0.34 -0.04 7.22 7.07 1x0uB1 TRP 312 HE1 -0.05 0.18 -0.19 -0.04 10.20 10.09 1x0uB1 TRP 312 HE3 -1.40 0.06 -0.04 -0.04 7.59 6.17 1x0uB1 TRP 312 HZ2 -0.08 -0.04 -0.10 -0.04 7.44 7.18 1x0uB1 TRP 312 HZ3 -0.40 0.04 -0.05 -0.04 7.13 6.67 1x0uB1 TRP 312 HH2 -0.09 -0.02 -0.02 -0.04 7.19 7.02 1x0uB1 ALA 313 H -0.55 0.14 0.11 -0.55 8.40 7.55 1x0uB1 ALA 313 HA -0.41 -0.13 0.34 -0.75 4.34 3.38 1x0uB1 ALA 313 HB3 -0.93 0.02 -0.15 -0.04 1.41 0.30 1x0uB1 GLN 314 H -0.20 0.04 -0.16 -0.55 8.47 7.61 1x0uB1 GLN 314 HA -0.15 0.40 0.39 -0.75 4.36 4.25 1x0uB1 GLN 314 HB2 -0.20 -0.12 -0.01 -0.04 2.15 1.77 1x0uB1 GLN 314 HB3 -0.14 0.01 0.10 -0.04 2.02 1.95 1x0uB1 GLN 314 HG2 -0.08 0.32 -0.17 -0.04 2.40 2.43 1x0uB1 GLN 314 HG3 -0.09 -0.14 -0.24 -0.04 2.39 1.88 1x0uB1 GLN 314 HE21 0.01 -0.06 0.02 -0.04 6.97 6.90 1x0uB1 GLN 314 HE22 -0.04 -0.04 -0.01 -0.04 7.69 7.55 1x0uB1 ASN 315 H -0.19 -0.07 -0.55 -0.55 8.53 7.18 1x0uB1 ASN 315 HA -0.17 0.07 0.61 -0.75 4.76 4.51 1x0uB1 ASN 315 HB2 -0.04 0.18 0.02 -0.04 2.88 3.00 1x0uB1 ASN 315 HB3 -0.02 -0.00 -0.02 -0.04 2.79 2.71 1x0uB1 ASN 315 HD21 -0.04 -0.31 0.03 -0.04 7.03 6.67 1x0uB1 ASN 315 HD22 -0.01 0.36 0.13 -0.04 7.74 8.18 1x0uB1 ILE 316 H -0.15 0.46 -0.14 -0.55 8.25 7.86 1x0uB1 ILE 316 HA -0.11 0.12 0.97 -0.75 4.18 4.40 1x0uB1 ILE 316 HB -0.07 0.05 -0.04 -0.04 1.89 1.79 1x0uB1 ILE 316 HG12 -0.16 -0.21 0.09 -0.04 1.49 1.17 1x0uB1 ILE 316 HG13 -0.13 0.17 -0.07 -0.04 1.21 1.14 1x0uB1 ILE 316 HG23 -0.09 -0.04 -0.18 -0.04 0.93 0.58 1x0uB1 ILE 316 HD13 -0.08 -0.01 -0.00 -0.04 0.88 0.74 1x0uB1 ILE 317 H -0.09 0.69 0.29 -0.55 8.25 8.59 1x0uB1 ILE 317 HA -0.08 0.28 1.09 -0.75 4.18 4.72 1x0uB1 ILE 317 HB -0.02 0.02 0.02 -0.04 1.89 1.87 1x0uB1 ILE 317 HG12 -0.11 -0.07 -0.11 -0.04 1.49 1.16 1x0uB1 ILE 317 HG13 0.09 0.11 -0.54 -0.04 1.21 0.83 1x0uB1 ILE 317 HG23 -0.12 0.04 -0.23 -0.04 0.93 0.59 1x0uB1 ILE 317 HD13 -0.21 -0.04 -0.16 -0.04 0.88 0.43 1x0uB1 VAL 318 H -0.14 0.34 0.22 -0.55 8.24 8.11 1x0uB1 VAL 318 HA -0.29 0.58 1.04 -0.75 4.13 4.71 1x0uB1 VAL 318 HB -1.92 0.05 0.14 -0.04 2.12 0.35 1x0uB1 VAL 318 HG13 -0.11 -0.02 -0.13 -0.04 0.97 0.66 1x0uB1 VAL 318 HG23 -0.35 -0.01 -0.06 -0.04 0.95 0.49 1x0uB1 GLY 319 H -0.54 0.43 0.38 -0.55 8.43 8.15 1x0uB1 GLY 319 HA2 -0.66 0.02 0.51 -0.51 4.01 3.37 1x0uB1 GLY 319 HA3 -0.73 0.02 0.48 -0.51 4.01 3.27 1x0uB1 PHE 320 H -0.33 0.46 0.34 -0.55 8.34 8.26 1x0uB1 PHE 320 HA 0.10 0.40 1.15 -0.75 4.62 5.52 1x0uB1 PHE 320 HB2 -0.91 -0.11 0.11 -0.04 3.15 2.20 1x0uB1 PHE 320 HB3 -0.46 0.14 0.16 -0.04 3.06 2.85 1x0uB1 PHE 320 HD2 -0.02 0.06 -0.00 -0.04 7.28 7.27 1x0uB1 PHE 320 HE2 0.01 -0.01 -0.07 -0.04 7.38 7.27 1x0uB1 PHE 320 HZ 0.42 -0.00 -0.08 -0.04 7.32 7.62 1x0uB1 ALA 321 H 0.17 0.59 0.41 -0.55 8.40 9.03 1x0uB1 ALA 321 HA 0.20 0.08 0.50 -0.75 4.34 4.36 1x0uB1 ALA 321 HB3 0.29 -0.01 -0.06 -0.04 1.41 1.59 1x0uB1 ARG 322 H 0.21 0.23 0.18 -0.55 8.46 8.51 1x0uB1 ARG 322 HA 0.15 0.45 0.73 -0.75 4.34 4.91 1x0uB1 ARG 322 HB2 0.16 -0.08 -0.06 -0.04 1.90 1.89 1x0uB1 ARG 322 HB3 0.09 -0.12 -0.30 -0.04 1.80 1.42 1x0uB1 ARG 322 HG2 0.12 0.07 -0.56 -0.04 1.67 1.26 1x0uB1 ARG 322 HG3 0.35 -0.06 -0.44 -0.04 1.67 1.48 1x0uB1 ARG 322 HD2 0.03 -0.12 -0.14 -0.04 3.22 2.94 1x0uB1 ARG 322 HD3 0.03 0.06 -0.21 -0.04 3.22 3.07 1x0uB1 ILE 323 H 0.06 1.01 0.15 -0.55 8.25 8.92 1x0uB1 ILE 323 HA 0.07 0.04 0.83 -0.75 4.18 4.37 1x0uB1 ILE 323 HB 0.05 0.13 0.03 -0.04 1.89 2.07 1x0uB1 ILE 323 HG12 0.09 -0.06 -0.50 -0.04 1.49 0.99 1x0uB1 ILE 323 HG13 0.08 0.02 -0.20 -0.04 1.21 1.07 1x0uB1 ILE 323 HG23 0.05 -0.00 -0.16 -0.04 0.93 0.77 1x0uB1 ILE 323 HD13 0.07 -0.01 -0.15 -0.04 0.88 0.75 1x0uB1 ALA 324 H 0.06 0.13 0.04 -0.55 8.40 8.08 1x0uB1 ALA 324 HA 0.07 0.05 0.29 -0.75 4.34 4.00 1x0uB1 ALA 324 HB3 0.06 0.03 0.05 -0.04 1.41 1.52 1x0uB1 GLY 325 H 0.06 -0.03 -0.37 -0.55 8.43 7.55 1x0uB1 GLY 325 HA2 0.06 0.10 0.23 -0.51 4.01 3.90 1x0uB1 GLY 325 HA3 0.14 0.03 0.44 -0.51 4.01 4.10 1x0uB1 ASN 326 H -0.09 0.52 -0.49 -0.55 8.53 7.93 1x0uB1 ASN 326 HA -0.32 0.23 0.91 -0.75 4.76 4.83 1x0uB1 ASN 326 HB2 -0.09 -0.01 0.08 -0.04 2.88 2.82 1x0uB1 ASN 326 HB3 -0.14 0.14 0.03 -0.04 2.79 2.78 1x0uB1 ASN 326 HD21 -2.21 -0.12 -0.05 -0.04 7.03 4.60 1x0uB1 ASN 326 HD22 -1.04 0.13 -0.07 -0.04 7.74 6.71 1x0uB1 VAL 327 H -0.02 0.25 0.16 -0.55 8.24 8.08 1x0uB1 VAL 327 HA 0.19 0.19 0.76 -0.75 4.13 4.52 1x0uB1 VAL 327 HB 0.33 -0.05 0.17 -0.04 2.12 2.52 1x0uB1 VAL 327 HG13 0.06 0.08 0.13 -0.04 0.97 1.19 1x0uB1 VAL 327 HG23 0.23 0.02 -0.04 -0.04 0.95 1.12 1x0uB1 VAL 328 H 0.21 0.50 0.37 -0.55 8.24 8.77 1x0uB1 VAL 328 HA 0.15 0.30 0.81 -0.75 4.13 4.63 1x0uB1 VAL 328 HB 0.13 0.01 -0.09 -0.04 2.12 2.13 1x0uB1 VAL 328 HG13 0.09 0.03 -0.28 -0.04 0.97 0.76 1x0uB1 VAL 328 HG23 0.15 -0.05 -0.37 -0.04 0.95 0.65 1x0uB1 GLY 329 H 0.17 0.74 0.29 -0.55 8.43 9.10 1x0uB1 GLY 329 HA2 0.32 0.19 1.02 -0.51 4.01 5.02 1x0uB1 GLY 329 HA3 0.17 0.06 0.34 -0.51 4.01 4.08 1x0uB1 ILE 330 H 0.31 0.49 0.35 -0.55 8.25 8.85 1x0uB1 ILE 330 HA 0.17 0.38 1.24 -0.75 4.18 5.22 1x0uB1 ILE 330 HB 0.14 -0.05 -0.02 -0.04 1.89 1.91 1x0uB1 ILE 330 HG12 0.08 0.04 -0.17 -0.04 1.49 1.39 1x0uB1 ILE 330 HG13 0.17 0.01 -0.51 -0.04 1.21 0.83 1x0uB1 ILE 330 HG23 -0.05 -0.01 -0.21 -0.04 0.93 0.62 1x0uB1 ILE 330 HD13 -0.02 -0.03 -0.22 -0.04 0.88 0.57 1x0uB1 VAL 331 H 0.12 0.61 0.33 -0.55 8.24 8.74 1x0uB1 VAL 331 HA 0.02 0.23 0.91 -0.75 4.13 4.54 1x0uB1 VAL 331 HB 0.25 -0.01 0.15 -0.04 2.12 2.46 1x0uB1 VAL 331 HG13 0.11 -0.02 -0.06 -0.04 0.97 0.95 1x0uB1 VAL 331 HG23 0.25 0.03 -0.23 -0.04 0.95 0.96 1x0uB1 ALA 332 H -0.05 0.59 0.30 -0.55 8.40 8.70 1x0uB1 ALA 332 HA -0.06 0.34 1.09 -0.75 4.34 4.96 1x0uB1 ALA 332 HB3 -0.11 -0.01 0.01 -0.04 1.41 1.25 1x0uB1 ASN 333 H -0.09 0.29 0.31 -0.55 8.53 8.49 1x0uB1 ASN 333 HA -0.10 0.11 0.66 -0.75 4.76 4.67 1x0uB1 ASN 333 HB2 -0.12 -0.04 0.05 -0.04 2.88 2.73 1x0uB1 ASN 333 HB3 -0.12 0.18 0.16 -0.04 2.79 2.98 1x0uB1 ASN 333 HD21 -0.08 -0.00 -0.06 -0.04 7.03 6.85 1x0uB1 ASN 333 HD22 -0.10 0.09 -0.00 -0.04 7.74 7.69 1x0uB1 ASN 334 H -0.14 0.79 0.35 -0.55 8.53 8.99 1x0uB1 ASN 334 HA -0.22 0.11 0.96 -0.75 4.76 4.85 1x0uB1 ASN 334 HB2 -0.15 0.08 -0.18 -0.04 2.88 2.59 1x0uB1 ASN 334 HB3 -0.16 0.06 0.22 -0.04 2.79 2.87 1x0uB1 ASN 334 HD21 -0.14 -0.11 -0.01 -0.04 7.03 6.72 1x0uB1 ASN 334 HD22 -0.15 0.49 0.07 -0.04 7.74 8.12 1x0uB1 PRO 335 HA -0.17 0.09 0.18 -0.51 4.44 4.03 1x0uB1 PRO 335 HB2 -0.52 -0.04 0.12 -0.04 2.28 1.80 1x0uB1 PRO 335 HB3 -0.26 0.07 0.09 -0.04 2.02 1.88 1x0uB1 PRO 335 HG2 -1.27 0.03 0.03 -0.04 2.03 0.79 1x0uB1 PRO 335 HG3 -0.31 0.13 0.01 -0.04 2.03 1.82 1x0uB1 PRO 335 HD2 -0.50 -0.00 0.29 -0.04 3.68 3.43 1x0uB1 PRO 335 HD3 -0.31 0.42 0.16 -0.04 3.65 3.87 1x0uB1 GLU 336 H -0.21 0.10 -0.53 -0.55 8.60 7.41 1x0uB1 GLU 336 HA -0.12 0.17 0.76 -0.75 4.29 4.35 1x0uB1 GLU 336 HB2 -0.15 0.05 -0.02 -0.04 2.09 1.94 1x0uB1 GLU 336 HB3 -0.11 -0.01 0.10 -0.04 1.99 1.93 1x0uB1 GLU 336 HG2 -0.13 0.01 -0.17 -0.04 2.34 2.01 1x0uB1 GLU 336 HG3 -0.21 0.03 -0.04 -0.04 2.34 2.08 1x0uB1 GLU 337 H -0.17 0.53 -0.08 -0.55 8.60 8.33 1x0uB1 GLU 337 HA -0.32 0.14 0.96 -0.75 4.29 4.31 1x0uB1 GLU 337 HB2 -0.27 0.14 -0.11 -0.04 2.09 1.81 1x0uB1 GLU 337 HB3 -0.59 -0.08 -0.12 -0.04 1.99 1.16 1x0uB1 GLU 337 HG2 -0.20 -0.12 -0.50 -0.04 2.34 1.49 1x0uB1 GLU 337 HG3 -0.23 0.07 -0.22 -0.04 2.34 1.92 1x0uB1 PHE 338 H -0.18 0.21 0.10 -0.55 8.34 7.91 1x0uB1 PHE 338 HA -0.06 0.03 0.32 -0.75 4.62 4.16 1x0uB1 PHE 338 HB2 -0.09 0.25 0.01 -0.04 3.15 3.28 1x0uB1 PHE 338 HB3 -0.07 -0.02 0.18 -0.04 3.06 3.11 1x0uB1 PHE 338 HD2 -0.08 0.04 -0.00 -0.04 7.28 7.20 1x0uB1 PHE 338 HE2 -0.08 -0.01 0.01 -0.04 7.38 7.26 1x0uB1 PHE 338 HZ -0.06 0.03 0.01 -0.04 7.32 7.26 1x0uB1 GLY 339 H -0.02 0.05 -0.62 -0.55 8.43 7.29 1x0uB1 GLY 339 HA2 -0.04 0.18 0.22 -0.51 4.01 3.86 1x0uB1 GLY 339 HA3 -0.00 0.02 0.38 -0.51 4.01 3.89 1x0uB1 GLY 340 H -0.06 0.52 -0.15 -0.55 8.43 8.19 1x0uB1 GLY 340 HA2 -0.11 0.10 0.33 -0.51 4.01 3.82 1x0uB1 GLY 340 HA3 -0.11 0.16 0.52 -0.51 4.01 4.08 1x0uB1 SER 341 H -0.01 0.25 -0.50 -0.55 8.46 7.65 1x0uB1 SER 341 HA -0.11 0.07 0.54 -0.75 4.49 4.23 1x0uB1 SER 341 HB2 0.00 -0.01 0.02 -0.04 3.95 3.92 1x0uB1 SER 341 HB3 -0.05 -0.10 -0.29 -0.04 3.93 3.44 1x0uB1 ILE 342 H -0.30 0.38 0.35 -0.55 8.25 8.12 1x0uB1 ILE 342 HA -0.11 0.17 0.83 -0.75 4.18 4.32 1x0uB1 ILE 342 HB -0.14 0.06 0.00 -0.04 1.89 1.76 1x0uB1 ILE 342 HG12 -0.56 -0.13 -0.24 -0.04 1.49 0.53 1x0uB1 ILE 342 HG13 -0.03 0.05 -0.20 -0.04 1.21 0.98 1x0uB1 ILE 342 HG23 -0.39 0.05 0.01 -0.04 0.93 0.55 1x0uB1 ILE 342 HD13 0.04 0.02 -0.09 -0.04 0.88 0.81 1x0uB1 ASP 343 H -0.07 0.13 0.17 -0.55 8.40 8.08 1x0uB1 ASP 343 HA 0.07 0.19 0.75 -0.75 4.63 4.88 1x0uB1 ASP 343 HB2 -0.09 -0.08 0.22 -0.04 2.71 2.72 1x0uB1 ASP 343 HB3 -0.10 0.11 -0.08 -0.04 2.70 2.60 1x0uB1 ILE 344 H -0.06 0.18 0.15 -0.55 8.25 7.96 1x0uB1 ILE 344 HA -0.04 0.10 0.36 -0.75 4.18 3.85 1x0uB1 ILE 344 HB -0.17 -0.06 0.16 -0.04 1.89 1.78 1x0uB1 ILE 344 HG12 -0.12 0.04 -0.11 -0.04 1.49 1.26 1x0uB1 ILE 344 HG13 -0.05 -0.14 0.09 -0.04 1.21 1.07 1x0uB1 ILE 344 HG23 -0.73 0.05 -0.15 -0.04 0.93 0.06 1x0uB1 ILE 344 HD13 -0.09 0.08 -0.06 -0.04 0.88 0.77 1x0uB1 ASP 345 H -0.19 0.07 -0.02 -0.55 8.40 7.72 1x0uB1 ASP 345 HA -0.26 0.19 0.41 -0.75 4.63 4.21 1x0uB1 ASP 345 HB2 -0.45 -0.12 0.11 -0.04 2.71 2.20 1x0uB1 ASP 345 HB3 -1.43 0.11 -0.01 -0.04 2.70 1.33 1x0uB1 ALA 346 H -0.25 -0.07 -0.25 -0.55 8.40 7.28 1x0uB1 ALA 346 HA -0.32 0.22 0.45 -0.75 4.34 3.94 1x0uB1 ALA 346 HB3 -0.13 -0.05 0.08 -0.04 1.41 1.27 1x0uB1 ALA 347 H -0.05 0.50 -0.15 -0.55 8.40 8.14 1x0uB1 ALA 347 HA 0.04 0.03 0.36 -0.75 4.34 4.02 1x0uB1 ALA 347 HB3 0.11 0.03 -0.04 -0.04 1.41 1.47 1x0uB1 ASP 348 H 0.00 0.41 -0.20 -0.55 8.40 8.06 1x0uB1 ASP 348 HA 0.15 0.05 0.41 -0.75 4.63 4.48 1x0uB1 ASP 348 HB2 0.21 0.03 0.17 -0.04 2.71 3.08 1x0uB1 ASP 348 HB3 0.33 0.04 -0.01 -0.04 2.70 3.01 1x0uB1 LYS 349 H -0.09 0.54 -0.07 -0.55 8.42 8.25 1x0uB1 LYS 349 HA 0.37 0.04 0.38 -0.75 4.32 4.35 1x0uB1 LYS 349 HB2 -0.28 -0.03 0.09 -0.04 1.87 1.61 1x0uB1 LYS 349 HB3 -0.18 0.01 0.22 -0.04 1.79 1.79 1x0uB1 LYS 349 HG2 0.02 -0.03 -0.29 -0.04 1.46 1.12 1x0uB1 LYS 349 HG3 0.29 -0.04 -0.04 -0.04 1.46 1.62 1x0uB1 LYS 349 HD2 -0.13 0.03 0.01 -0.04 1.69 1.55 1x0uB1 LYS 349 HD3 -0.19 -0.06 0.07 -0.04 1.68 1.45 1x0uB1 LYS 349 HE2 -0.07 -0.23 -0.06 -0.04 2.99 2.59 1x0uB1 LYS 349 HE3 0.06 0.05 0.05 -0.04 2.99 3.10 1x0uB1 ALA 350 H 0.01 0.62 -0.06 -0.55 8.40 8.42 1x0uB1 ALA 350 HA 0.10 0.05 0.39 -0.75 4.34 4.13 1x0uB1 ALA 350 HB3 0.03 -0.01 0.03 -0.04 1.41 1.42 1x0uB1 ALA 351 H 0.07 0.57 -0.14 -0.55 8.40 8.35 1x0uB1 ALA 351 HA -0.01 0.02 0.34 -0.75 4.34 3.93 1x0uB1 ALA 351 HB3 0.07 -0.00 -0.06 -0.04 1.41 1.37 1x0uB1 ARG 352 H 0.14 0.55 -0.14 -0.55 8.46 8.46 1x0uB1 ARG 352 HA 0.09 0.01 0.41 -0.75 4.34 4.10 1x0uB1 ARG 352 HB2 0.20 0.26 0.18 -0.04 1.90 2.50 1x0uB1 ARG 352 HB3 0.20 0.02 0.03 -0.04 1.80 2.02 1x0uB1 ARG 352 HG2 0.10 -0.06 0.04 -0.04 1.67 1.71 1x0uB1 ARG 352 HG3 0.16 0.00 0.01 -0.04 1.67 1.80 1x0uB1 ARG 352 HD2 0.02 0.04 -0.03 -0.04 3.22 3.21 1x0uB1 ARG 352 HD3 0.07 -0.07 0.07 -0.04 3.22 3.26 1x0uB1 PHE 353 H 0.29 0.46 -0.15 -0.55 8.34 8.38 1x0uB1 PHE 353 HA 0.11 -0.00 0.36 -0.75 4.62 4.34 1x0uB1 PHE 353 HB2 0.07 0.03 0.12 -0.04 3.15 3.33 1x0uB1 PHE 353 HB3 0.03 0.12 0.14 -0.04 3.06 3.32 1x0uB1 PHE 353 HD2 0.01 0.02 -0.08 -0.04 7.28 7.19 1x0uB1 PHE 353 HE2 -0.67 -0.02 -0.08 -0.04 7.38 6.56 1x0uB1 PHE 353 HZ -0.61 0.17 -0.04 -0.04 7.32 6.81 1x0uB1 ILE 354 H 0.09 0.61 -0.18 -0.55 8.25 8.22 1x0uB1 ILE 354 HA -0.15 0.03 0.41 -0.75 4.18 3.72 1x0uB1 ILE 354 HB -0.16 0.08 0.12 -0.04 1.89 1.88 1x0uB1 ILE 354 HG12 -0.50 -0.01 -0.07 -0.04 1.49 0.86 1x0uB1 ILE 354 HG13 -0.04 0.03 0.00 -0.04 1.21 1.15 1x0uB1 ILE 354 HG23 -0.33 -0.01 -0.32 -0.04 0.93 0.23 1x0uB1 ILE 354 HD13 -0.69 -0.05 -0.19 -0.04 0.88 -0.08 1x0uB1 ARG 355 H 0.02 0.54 -0.11 -0.55 8.46 8.36 1x0uB1 ARG 355 HA -0.00 0.05 0.46 -0.75 4.34 4.10 1x0uB1 ARG 355 HB2 0.06 0.09 0.14 -0.04 1.90 2.14 1x0uB1 ARG 355 HB3 0.04 -0.06 0.05 -0.04 1.80 1.79 1x0uB1 ARG 355 HG2 0.05 -0.02 0.04 -0.04 1.67 1.70 1x0uB1 ARG 355 HG3 0.03 0.31 0.09 -0.04 1.67 2.07 1x0uB1 ARG 355 HD2 0.02 -0.07 -0.04 -0.04 3.22 3.09 1x0uB1 ARG 355 HD3 0.02 -0.00 -0.03 -0.04 3.22 3.16 1x0uB1 PHE 356 H 0.15 0.45 -0.20 -0.55 8.34 8.20 1x0uB1 PHE 356 HA 0.10 0.01 0.46 -0.75 4.62 4.44 1x0uB1 PHE 356 HB2 -0.03 -0.01 0.09 -0.04 3.15 3.16 1x0uB1 PHE 356 HB3 -0.02 0.11 0.15 -0.04 3.06 3.26 1x0uB1 PHE 356 HD2 0.16 0.01 -0.10 -0.04 7.28 7.31 1x0uB1 PHE 356 HE2 0.04 -0.04 -0.07 -0.04 7.38 7.26 1x0uB1 PHE 356 HZ -0.06 0.01 -0.08 -0.04 7.32 7.15 1x0uB1 CYS 357 H -0.01 0.50 -0.08 -0.55 8.50 8.36 1x0uB1 CYS 357 HA 0.02 0.02 0.36 -0.75 4.58 4.23 1x0uB1 CYS 357 HB2 -0.15 0.06 0.15 -0.04 2.97 3.00 1x0uB1 CYS 357 HB3 -0.02 0.25 -0.02 -0.04 2.97 3.13 1x0uB1 ASP 358 H -0.05 0.43 -0.20 -0.55 8.40 8.03 1x0uB1 ASP 358 HA -0.03 0.03 0.41 -0.75 4.63 4.29 1x0uB1 ASP 358 HB2 -0.02 0.07 0.14 -0.04 2.71 2.86 1x0uB1 ASP 358 HB3 -0.04 0.08 0.16 -0.04 2.70 2.85 1x0uB1 ALA 359 H -0.14 0.45 -0.14 -0.55 8.40 8.02 1x0uB1 ALA 359 HA -0.25 -0.01 0.46 -0.75 4.34 3.78 1x0uB1 ALA 359 HB3 -0.40 0.02 0.18 -0.04 1.41 1.17 1x0uB1 PHE 360 H -0.21 0.36 -0.40 -0.55 8.34 7.53 1x0uB1 PHE 360 HA -0.13 0.24 0.98 -0.75 4.62 4.95 1x0uB1 PHE 360 HB2 -0.54 0.04 0.08 -0.04 3.15 2.69 1x0uB1 PHE 360 HB3 -0.19 -0.00 0.15 -0.04 3.06 2.98 1x0uB1 PHE 360 HD2 -0.63 0.15 -0.20 -0.04 7.28 6.56 1x0uB1 PHE 360 HE2 -0.03 -0.01 -0.38 -0.04 7.38 6.92 1x0uB1 PHE 360 HZ 0.03 -0.10 -0.66 -0.04 7.32 6.56 1x0uB1 ASN 361 H -0.08 0.36 -0.36 -0.55 8.53 7.91 1x0uB1 ASN 361 HA -0.01 -0.02 0.32 -0.75 4.76 4.30 1x0uB1 ASN 361 HB2 0.03 0.15 0.07 -0.04 2.88 3.09 1x0uB1 ASN 361 HB3 0.02 -0.11 0.20 -0.04 2.79 2.85 1x0uB1 ASN 361 HD21 -0.03 0.48 0.06 -0.04 7.03 7.50 1x0uB1 ASN 361 HD22 0.03 0.31 -0.18 -0.04 7.74 7.86 1x0uB1 ILE 362 H 0.02 0.66 -0.09 -0.55 8.25 8.30 1x0uB1 ILE 362 HA 0.08 0.19 0.79 -0.75 4.18 4.49 1x0uB1 ILE 362 HB 0.11 -0.14 0.12 -0.04 1.89 1.93 1x0uB1 ILE 362 HG12 0.12 0.05 -0.01 -0.04 1.49 1.60 1x0uB1 ILE 362 HG13 0.09 0.21 -0.14 -0.04 1.21 1.33 1x0uB1 ILE 362 HG23 0.23 0.03 -0.25 -0.04 0.93 0.90 1x0uB1 ILE 362 HD13 0.22 -0.05 -0.05 -0.04 0.88 0.96 1x0uB1 PRO 363 HA 0.07 0.15 0.43 -0.51 4.44 4.58 1x0uB1 PRO 363 HB2 0.08 -0.10 0.00 -0.04 2.28 2.22 1x0uB1 PRO 363 HB3 0.07 -0.05 0.06 -0.04 2.02 2.06 1x0uB1 PRO 363 HG2 0.05 -0.01 0.11 -0.04 2.03 2.14 1x0uB1 PRO 363 HG3 0.05 0.07 0.13 -0.04 2.03 2.24 1x0uB1 PRO 363 HD2 0.08 0.30 0.35 -0.04 3.68 4.37 1x0uB1 PRO 363 HD3 0.06 0.36 0.43 -0.04 3.65 4.46 1x0uB1 LEU 364 H 0.11 0.68 0.23 -0.55 8.37 8.85 1x0uB1 LEU 364 HA 0.15 0.25 1.14 -0.75 4.35 5.14 1x0uB1 LEU 364 HB2 0.21 0.04 0.14 -0.04 1.64 1.99 1x0uB1 LEU 364 HB3 0.27 -0.07 -0.09 -0.04 1.64 1.71 1x0uB1 LEU 364 HG 0.07 0.19 -0.29 -0.04 1.64 1.56 1x0uB1 LEU 364 HD13 0.04 0.01 -0.05 -0.04 0.93 0.89 1x0uB1 LEU 364 HD23 0.04 -0.02 -0.09 -0.04 0.89 0.77 1x0uB1 ILE 365 H 0.15 0.69 0.35 -0.55 8.25 8.89 1x0uB1 ILE 365 HA 0.10 0.32 1.24 -0.75 4.18 5.09 1x0uB1 ILE 365 HB 0.08 -0.01 0.06 -0.04 1.89 1.98 1x0uB1 ILE 365 HG12 0.08 0.02 -0.02 -0.04 1.49 1.52 1x0uB1 ILE 365 HG13 0.05 -0.02 -0.47 -0.04 1.21 0.73 1x0uB1 ILE 365 HG23 0.10 0.02 -0.19 -0.04 0.93 0.81 1x0uB1 ILE 365 HD13 0.05 -0.03 -0.16 -0.04 0.88 0.69 1x0uB1 SER 366 H 0.05 0.58 0.41 -0.55 8.46 8.95 1x0uB1 SER 366 HA 0.08 0.32 1.05 -0.75 4.49 5.19 1x0uB1 SER 366 HB2 -0.07 -0.14 0.23 -0.04 3.95 3.93 1x0uB1 SER 366 HB3 -0.03 -0.05 0.08 -0.04 3.93 3.89 1x0uB1 LEU 367 H -0.02 0.70 0.49 -0.55 8.37 8.99 1x0uB1 LEU 367 HA -0.12 0.25 0.99 -0.75 4.35 4.71 1x0uB1 LEU 367 HB2 -0.10 -0.06 0.22 -0.04 1.64 1.66 1x0uB1 LEU 367 HB3 -0.15 -0.07 0.06 -0.04 1.64 1.43 1x0uB1 LEU 367 HG -0.04 0.08 -0.29 -0.04 1.64 1.35 1x0uB1 LEU 367 HD13 -0.10 -0.01 -0.12 -0.04 0.93 0.66 1x0uB1 LEU 367 HD23 -0.06 0.03 -0.08 -0.04 0.89 0.74 1x0uB1 VAL 368 H -0.17 0.47 0.40 -0.55 8.24 8.40 1x0uB1 VAL 368 HA -0.11 0.17 1.28 -0.75 4.13 4.71 1x0uB1 VAL 368 HB -0.10 -0.10 0.07 -0.04 2.12 1.95 1x0uB1 VAL 368 HG13 -0.07 0.05 -0.08 -0.04 0.97 0.82 1x0uB1 VAL 368 HG23 -0.09 0.08 -0.24 -0.04 0.95 0.65 1x0uB1 ASP 369 H -0.11 0.18 0.06 -0.55 8.40 7.98 1x0uB1 ASP 369 HA -0.13 0.20 0.51 -0.75 4.63 4.46 1x0uB1 ASP 369 HB2 -0.06 0.00 -0.07 -0.04 2.71 2.54 1x0uB1 ASP 369 HB3 -0.08 0.04 0.09 -0.04 2.70 2.71 1x0uB1 THR 370 H -0.17 0.56 0.06 -0.55 8.28 8.18 1x0uB1 THR 370 HA -0.13 0.33 0.82 -0.75 4.39 4.67 1x0uB1 THR 370 HB -0.12 0.14 -0.02 -0.04 4.32 4.27 1x0uB1 THR 370 HG23 -0.10 -0.04 -0.09 -0.04 1.22 0.96 1x0uB1 PRO 371 HA -0.08 0.03 0.59 -0.51 4.44 4.47 1x0uB1 PRO 371 HB2 0.10 -0.07 0.05 -0.04 2.28 2.33 1x0uB1 PRO 371 HB3 0.02 0.05 0.05 -0.04 2.02 2.10 1x0uB1 PRO 371 HG2 -0.01 -0.00 -0.12 -0.04 2.03 1.85 1x0uB1 PRO 371 HG3 -0.01 0.10 0.01 -0.04 2.03 2.09 1x0uB1 PRO 371 HD2 -0.08 0.16 -0.19 -0.04 3.68 3.52 1x0uB1 PRO 371 HD3 -0.09 0.31 0.08 -0.04 3.65 3.91 1x0uB1 GLY 372 H -0.08 0.26 -0.15 -0.55 8.43 7.92 1x0uB1 GLY 372 HA2 0.01 -0.05 0.25 -0.51 4.01 3.71 1x0uB1 GLY 372 HA3 0.09 0.14 0.85 -0.51 4.01 4.58 1x0uB1 TYR 373 H 0.28 0.08 0.14 -0.55 8.29 8.24 1x0uB1 TYR 373 HA -0.02 0.34 0.98 -0.75 4.56 5.10 1x0uB1 TYR 373 HB2 -0.01 -0.08 0.01 -0.04 3.06 2.94 1x0uB1 TYR 373 HB3 -0.02 0.06 0.10 -0.04 2.98 3.08 1x0uB1 TYR 373 HD2 0.01 -0.06 -0.06 -0.04 7.15 6.99 1x0uB1 TYR 373 HE2 0.03 -0.08 -0.17 -0.04 6.85 6.59 1x0uB1 VAL 374 H 0.03 0.36 0.19 -0.55 8.24 8.27 1x0uB1 VAL 374 HA -0.05 0.13 0.60 -0.75 4.13 4.06 1x0uB1 VAL 374 HB -0.17 0.05 0.02 -0.04 2.12 1.98 1x0uB1 VAL 374 HG13 -0.11 -0.00 0.11 -0.04 0.97 0.93 1x0uB1 VAL 374 HG23 -0.24 0.04 -0.02 -0.04 0.95 0.69 1x0uB1 PRO 375 HA -0.03 0.10 0.55 -0.51 4.44 4.55 1x0uB1 PRO 375 HB2 -0.04 -0.07 0.13 -0.04 2.28 2.25 1x0uB1 PRO 375 HB3 -0.02 0.06 0.09 -0.04 2.02 2.11 1x0uB1 PRO 375 HG2 -0.05 -0.01 -0.03 -0.04 2.03 1.89 1x0uB1 PRO 375 HG3 -0.03 0.05 0.06 -0.04 2.03 2.07 1x0uB1 PRO 375 HD2 -0.06 0.07 0.24 -0.04 3.68 3.88 1x0uB1 PRO 375 HD3 -0.02 0.31 0.27 -0.04 3.65 4.18 1x0uB1 GLY 376 H -0.06 0.12 0.11 -0.55 8.43 8.05 1x0uB1 GLY 376 HA2 -0.10 0.05 0.41 -0.51 4.01 3.86 1x0uB1 GLY 376 HA3 -0.11 0.25 0.90 -0.51 4.01 4.55 1x0uB1 THR 377 H -0.20 0.24 0.19 -0.55 8.28 7.96 1x0uB1 THR 377 HA -0.36 0.08 0.48 -0.75 4.39 3.84 1x0uB1 THR 377 HB -1.53 0.06 0.09 -0.04 4.32 2.90 1x0uB1 THR 377 HG23 -0.22 0.02 0.10 -0.04 1.22 1.08 1x0uB1 ASP 378 H -0.20 0.10 -0.19 -0.55 8.40 7.56 1x0uB1 ASP 378 HA -0.10 0.11 0.33 -0.75 4.63 4.22 1x0uB1 ASP 378 HB2 -0.09 0.01 0.08 -0.04 2.71 2.67 1x0uB1 ASP 378 HB3 -0.10 0.02 0.01 -0.04 2.70 2.59 1x0uB1 GLN 379 H -0.10 0.24 -0.40 -0.55 8.47 7.67 1x0uB1 GLN 379 HA -0.03 0.12 0.61 -0.75 4.36 4.30 1x0uB1 GLN 379 HB2 -0.05 0.12 -0.00 -0.04 2.15 2.18 1x0uB1 GLN 379 HB3 -0.02 -0.06 0.02 -0.04 2.02 1.91 1x0uB1 GLN 379 HG2 -0.10 -0.06 -0.09 -0.04 2.40 2.10 1x0uB1 GLN 379 HG3 -0.08 0.25 -0.04 -0.04 2.39 2.48 1x0uB1 GLN 379 HE21 -0.10 -0.09 0.05 -0.04 6.97 6.78 1x0uB1 GLN 379 HE22 -0.12 0.05 -0.06 -0.04 7.69 7.52 1x0uB1 GLU 380 H -0.05 0.40 -0.00 -0.55 8.60 8.40 1x0uB1 GLU 380 HA 0.04 -0.07 0.46 -0.75 4.29 3.97 1x0uB1 GLU 380 HB2 0.01 0.02 0.19 -0.04 2.09 2.27 1x0uB1 GLU 380 HB3 0.09 0.03 0.04 -0.04 1.99 2.11 1x0uB1 GLU 380 HG2 -0.04 0.10 0.04 -0.04 2.34 2.40 1x0uB1 GLU 380 HG3 -0.01 0.01 0.01 -0.04 2.34 2.30 1x0uB1 TYR 381 H 0.11 0.90 0.05 -0.55 8.29 8.80 1x0uB1 TYR 381 HA 0.00 0.03 0.41 -0.75 4.56 4.25 1x0uB1 TYR 381 HB2 -0.00 0.06 0.07 -0.04 3.06 3.14 1x0uB1 TYR 381 HB3 0.00 -0.00 -0.00 -0.04 2.98 2.94 1x0uB1 TYR 381 HD2 -0.00 -0.04 -0.04 -0.04 7.15 7.02 1x0uB1 TYR 381 HE2 -0.01 -0.00 0.00 -0.04 6.85 6.80 1x0uB1 LYS 382 H 0.10 0.19 -0.60 -0.55 8.42 7.57 1x0uB1 LYS 382 HA 0.10 0.15 0.70 -0.75 4.32 4.52 1x0uB1 LYS 382 HB2 0.02 0.09 0.17 -0.04 1.87 2.11 1x0uB1 LYS 382 HB3 0.02 -0.04 0.17 -0.04 1.79 1.89 1x0uB1 LYS 382 HG2 0.05 -0.00 0.04 -0.04 1.46 1.51 1x0uB1 LYS 382 HG3 0.07 -0.04 -0.02 -0.04 1.46 1.43 1x0uB1 LYS 382 HD2 0.02 -0.04 0.02 -0.04 1.69 1.65 1x0uB1 LYS 382 HD3 -0.00 0.05 0.05 -0.04 1.68 1.74 1x0uB1 LYS 382 HE2 -0.05 -0.02 0.05 -0.04 2.99 2.93 1x0uB1 LYS 382 HE3 0.01 0.03 0.03 -0.04 2.99 3.03 1x0uB1 GLY 383 H 0.11 0.42 -0.51 -0.55 8.43 7.90 1x0uB1 GLY 383 HA2 0.08 0.01 0.36 -0.51 4.01 3.95 1x0uB1 GLY 383 HA3 0.15 0.12 0.46 -0.51 4.01 4.22 1x0uB1 ILE 384 H 0.07 0.51 0.11 -0.55 8.25 8.40 1x0uB1 ILE 384 HA 0.12 0.04 0.38 -0.75 4.18 3.97 1x0uB1 ILE 384 HB 0.02 0.00 0.02 -0.04 1.89 1.89 1x0uB1 ILE 384 HG12 0.03 0.05 -0.04 -0.04 1.49 1.50 1x0uB1 ILE 384 HG13 -0.11 0.02 -0.18 -0.04 1.21 0.90 1x0uB1 ILE 384 HG23 -0.02 0.03 -0.20 -0.04 0.93 0.70 1x0uB1 ILE 384 HD13 0.15 -0.05 -0.06 -0.04 0.88 0.88 1x0uB1 ILE 385 H 0.03 0.07 -0.36 -0.55 8.25 7.44 1x0uB1 ILE 385 HA -0.06 0.07 0.32 -0.75 4.18 3.75 1x0uB1 ILE 385 HB -0.00 -0.03 0.06 -0.04 1.89 1.88 1x0uB1 ILE 385 HG12 0.00 -0.09 0.07 -0.04 1.49 1.44 1x0uB1 ILE 385 HG13 -0.00 0.06 0.03 -0.04 1.21 1.26 1x0uB1 ILE 385 HG23 -0.02 0.02 -0.10 -0.04 0.93 0.79 1x0uB1 ILE 385 HD13 -0.04 0.00 -0.02 -0.04 0.88 0.78 1x0uB1 ARG 386 H -0.00 0.13 -0.10 -0.55 8.46 7.94 1x0uB1 ARG 386 HA -0.03 0.12 0.53 -0.75 4.34 4.22 1x0uB1 ARG 386 HB2 -0.11 -0.02 0.04 -0.04 1.90 1.77 1x0uB1 ARG 386 HB3 -0.05 -0.03 0.07 -0.04 1.80 1.74 1x0uB1 ARG 386 HG2 -0.08 0.01 0.15 -0.04 1.67 1.70 1x0uB1 ARG 386 HG3 -0.42 0.10 -0.13 -0.04 1.67 1.19 1x0uB1 ARG 386 HD2 -0.15 -0.08 -0.03 -0.04 3.22 2.92 1x0uB1 ARG 386 HD3 -0.07 -0.03 0.02 -0.04 3.22 3.10 1x0uB1 HIS 387 H 0.09 0.43 -0.13 -0.55 8.41 8.25 1x0uB1 HIS 387 HA 0.03 0.18 0.46 -0.75 4.63 4.55 1x0uB1 HIS 387 HB2 0.03 -0.12 0.10 -0.04 3.26 3.24 1x0uB1 HIS 387 HB3 0.04 0.03 0.01 -0.04 3.20 3.23 1x0uB1 HIS 387 HD2 0.06 0.05 -0.01 -0.04 6.97 7.02 1x0uB1 HIS 387 HE1 0.04 0.06 0.07 -0.04 7.75 7.88 1x0uB1 GLY 388 H 0.12 0.58 -0.06 -0.55 8.43 8.52 1x0uB1 GLY 388 HA2 0.20 0.01 0.35 -0.51 4.01 4.06 1x0uB1 GLY 388 HA3 0.09 0.04 0.27 -0.51 4.01 3.90 1x0uB1 ALA 389 H 0.05 0.26 -0.51 -0.55 8.40 7.65 1x0uB1 ALA 389 HA 0.08 -0.00 0.43 -0.75 4.34 4.10 1x0uB1 ALA 389 HB3 0.05 0.05 0.09 -0.04 1.41 1.55 1x0uB1 LYS 390 H 0.07 0.39 -0.42 -0.55 8.42 7.91 1x0uB1 LYS 390 HA 0.06 0.01 0.39 -0.75 4.32 4.03 1x0uB1 LYS 390 HB2 0.09 0.13 0.08 -0.04 1.87 2.12 1x0uB1 LYS 390 HB3 0.05 -0.02 0.02 -0.04 1.79 1.80 1x0uB1 LYS 390 HG2 -0.04 0.14 0.08 -0.04 1.46 1.60 1x0uB1 LYS 390 HG3 0.00 0.09 0.17 -0.04 1.46 1.69 1x0uB1 LYS 390 HD2 0.12 -0.07 0.01 -0.04 1.69 1.71 1x0uB1 LYS 390 HD3 0.05 -0.01 0.01 -0.04 1.68 1.69 1x0uB1 LYS 390 HE2 -0.06 0.20 -0.06 -0.04 2.99 3.02 1x0uB1 LYS 390 HE3 -0.15 -0.17 -0.17 -0.04 2.99 2.45 1x0uB1 MET 391 H 0.12 0.26 -0.26 -0.55 8.47 8.04 1x0uB1 MET 391 HA 0.06 0.07 0.45 -0.75 4.52 4.34 1x0uB1 MET 391 HB2 0.16 0.02 0.13 -0.04 2.15 2.42 1x0uB1 MET 391 HB3 0.20 0.20 0.01 -0.04 2.03 2.40 1x0uB1 MET 391 HG2 0.06 0.00 -0.01 -0.04 2.63 2.64 1x0uB1 MET 391 HG3 0.09 0.02 0.11 -0.04 2.56 2.75 1x0uB1 MET 391 HE3 0.14 0.02 -0.11 -0.04 2.10 2.11 1x0uB1 LEU 392 H 0.16 0.16 -0.16 -0.55 8.37 7.98 1x0uB1 LEU 392 HA 0.18 0.06 0.36 -0.75 4.35 4.20 1x0uB1 LEU 392 HB2 0.13 0.14 0.20 -0.04 1.64 2.06 1x0uB1 LEU 392 HB3 0.10 -0.02 0.01 -0.04 1.64 1.68 1x0uB1 LEU 392 HG 0.14 0.07 0.08 -0.04 1.64 1.89 1x0uB1 LEU 392 HD13 0.07 -0.04 -0.02 -0.04 0.93 0.90 1x0uB1 LEU 392 HD23 0.11 0.00 -0.12 -0.04 0.89 0.84 1x0uB1 TYR 393 H 0.23 0.56 -0.10 -0.55 8.29 8.43 1x0uB1 TYR 393 HA 0.05 -0.01 0.34 -0.75 4.56 4.19 1x0uB1 TYR 393 HB2 0.03 -0.04 0.09 -0.04 3.06 3.10 1x0uB1 TYR 393 HB3 0.03 0.14 0.16 -0.04 2.98 3.27 1x0uB1 TYR 393 HD2 0.02 0.06 -0.23 -0.04 7.15 6.96 1x0uB1 TYR 393 HE2 0.02 -0.01 -0.11 -0.04 6.85 6.71 1x0uB1 ALA 394 H 0.21 0.62 -0.09 -0.55 8.40 8.59 1x0uB1 ALA 394 HA 0.16 -0.03 0.30 -0.75 4.34 4.02 1x0uB1 ALA 394 HB3 -0.03 -0.00 0.14 -0.04 1.41 1.47 1x0uB1 PHE 395 H 0.15 0.61 -0.08 -0.55 8.34 8.47 1x0uB1 PHE 395 HA 0.04 0.04 0.42 -0.75 4.62 4.36 1x0uB1 PHE 395 HB2 0.04 0.04 0.09 -0.04 3.15 3.28 1x0uB1 PHE 395 HB3 0.02 0.01 -0.12 -0.04 3.06 2.93 1x0uB1 PHE 395 HD2 0.04 0.08 -0.10 -0.04 7.28 7.25 1x0uB1 PHE 395 HE2 0.04 -0.02 -0.10 -0.04 7.38 7.26 1x0uB1 PHE 395 HZ 0.05 -0.06 -0.13 -0.04 7.32 7.14 1x0uB1 ALA 396 H 0.13 0.47 -0.07 -0.55 8.40 8.38 1x0uB1 ALA 396 HA 0.05 0.28 0.43 -0.75 4.34 4.35 1x0uB1 ALA 396 HB3 -0.04 -0.08 0.11 -0.04 1.41 1.37 1x0uB1 GLU 397 H -0.03 0.59 -0.15 -0.55 8.60 8.46 1x0uB1 GLU 397 HA -0.08 -0.07 0.42 -0.75 4.29 3.81 1x0uB1 GLU 397 HB2 -0.16 -0.16 0.04 -0.04 2.09 1.77 1x0uB1 GLU 397 HB3 0.06 0.15 0.09 -0.04 1.99 2.25 1x0uB1 GLU 397 HG2 0.03 0.06 -0.31 -0.04 2.34 2.09 1x0uB1 GLU 397 HG3 0.03 -0.09 -0.02 -0.04 2.34 2.22 1x0uB1 ALA 398 H 0.05 0.37 -0.18 -0.55 8.40 8.10 1x0uB1 ALA 398 HA 0.01 -0.13 0.38 -0.75 4.34 3.85 1x0uB1 ALA 398 HB3 0.07 0.02 0.07 -0.04 1.41 1.53 1x0uB1 THR 399 H 0.00 0.01 0.20 -0.55 8.28 7.94 1x0uB1 THR 399 HA 0.02 0.25 0.90 -0.75 4.39 4.80 1x0uB1 THR 399 HB -0.00 -0.10 0.07 -0.04 4.32 4.24 1x0uB1 THR 399 HG23 -0.02 0.04 -0.11 -0.04 1.22 1.10 1x0uB1 VAL 400 H 0.02 -0.08 0.04 -0.55 8.24 7.67 1x0uB1 VAL 400 HA 0.02 0.13 0.42 -0.75 4.13 3.94 1x0uB1 VAL 400 HB 0.04 0.03 -0.16 -0.04 2.12 2.00 1x0uB1 VAL 400 HG13 0.00 0.00 -0.02 -0.04 0.97 0.91 1x0uB1 VAL 400 HG23 0.04 0.04 -0.14 -0.04 0.95 0.85 1x0uB1 PRO 401 HA 0.05 0.04 0.46 -0.51 4.44 4.48 1x0uB1 PRO 401 HB2 0.06 -0.09 0.05 -0.04 2.28 2.27 1x0uB1 PRO 401 HB3 0.06 -0.06 0.05 -0.04 2.02 2.03 1x0uB1 PRO 401 HG2 0.05 0.04 -0.01 -0.04 2.03 2.07 1x0uB1 PRO 401 HG3 0.04 0.20 0.08 -0.04 2.03 2.31 1x0uB1 PRO 401 HD2 0.05 0.08 0.13 -0.04 3.68 3.90 1x0uB1 PRO 401 HD3 0.04 0.21 0.18 -0.04 3.65 4.04 1x0uB1 LYS 402 H 0.06 0.10 0.16 -0.55 8.42 8.19 1x0uB1 LYS 402 HA 0.11 0.36 0.93 -0.75 4.32 4.96 1x0uB1 LYS 402 HB2 0.06 -0.02 0.11 -0.04 1.87 1.97 1x0uB1 LYS 402 HB3 0.05 -0.07 -0.06 -0.04 1.79 1.67 1x0uB1 LYS 402 HG2 0.23 -0.06 -0.06 -0.04 1.46 1.53 1x0uB1 LYS 402 HG3 0.12 0.23 -0.65 -0.04 1.46 1.11 1x0uB1 LYS 402 HD2 0.27 -0.15 -0.15 -0.04 1.69 1.62 1x0uB1 LYS 402 HD3 0.23 -0.02 -0.12 -0.04 1.68 1.73 1x0uB1 LYS 402 HE2 0.08 0.13 -0.20 -0.04 2.99 2.96 1x0uB1 LYS 402 HE3 0.06 -0.12 -0.13 -0.04 2.99 2.77 1x0uB1 ILE 403 H 0.08 0.65 0.33 -0.55 8.25 8.76 1x0uB1 ILE 403 HA 0.06 0.20 1.13 -0.75 4.18 4.81 1x0uB1 ILE 403 HB 0.10 -0.00 0.07 -0.04 1.89 2.01 1x0uB1 ILE 403 HG12 0.12 -0.01 -0.13 -0.04 1.49 1.43 1x0uB1 ILE 403 HG13 0.09 -0.02 -0.35 -0.04 1.21 0.89 1x0uB1 ILE 403 HG23 0.21 -0.03 -0.25 -0.04 0.93 0.82 1x0uB1 ILE 403 HD13 0.11 -0.00 -0.18 -0.04 0.88 0.77 1x0uB1 THR 404 H 0.02 0.61 0.41 -0.55 8.28 8.78 1x0uB1 THR 404 HA -0.01 0.18 1.18 -0.75 4.39 4.98 1x0uB1 THR 404 HB -0.06 -0.14 0.24 -0.04 4.32 4.31 1x0uB1 THR 404 HG23 -0.09 -0.03 -0.19 -0.04 1.22 0.87 1x0uB1 VAL 405 H -0.01 0.92 0.39 -0.55 8.24 8.98 1x0uB1 VAL 405 HA 0.10 0.16 0.91 -0.75 4.13 4.55 1x0uB1 VAL 405 HB -0.03 0.06 0.18 -0.04 2.12 2.28 1x0uB1 VAL 405 HG13 0.01 -0.05 -0.22 -0.04 0.97 0.67 1x0uB1 VAL 405 HG23 0.12 0.00 -0.20 -0.04 0.95 0.83 1x0uB1 ILE 406 H -0.02 0.76 0.35 -0.55 8.25 8.80 1x0uB1 ILE 406 HA -0.15 0.03 0.94 -0.75 4.18 4.24 1x0uB1 ILE 406 HB -0.02 -0.06 0.22 -0.04 1.89 1.99 1x0uB1 ILE 406 HG12 -0.04 0.02 -0.12 -0.04 1.49 1.30 1x0uB1 ILE 406 HG13 -0.02 0.07 -0.14 -0.04 1.21 1.08 1x0uB1 ILE 406 HG23 -0.05 -0.01 -0.28 -0.04 0.93 0.54 1x0uB1 ILE 406 HD13 0.06 -0.01 -0.13 -0.04 0.88 0.77 1x0uB1 VAL 407 H -0.34 0.25 0.27 -0.55 8.24 7.86 1x0uB1 VAL 407 HA -1.11 -0.03 0.48 -0.75 4.13 2.71 1x0uB1 VAL 407 HB -0.32 0.09 0.06 -0.04 2.12 1.91 1x0uB1 VAL 407 HG13 -0.50 -0.01 -0.19 -0.04 0.97 0.23 1x0uB1 VAL 407 HG23 -0.95 -0.00 -0.04 -0.04 0.95 -0.09 1x0uB1 ARG 408 H -0.17 0.50 0.12 -0.55 8.46 8.36 1x0uB1 ARG 408 HA -0.05 0.32 0.58 -0.75 4.34 4.44 1x0uB1 ARG 408 HB2 -0.06 0.00 -0.23 -0.04 1.90 1.57 1x0uB1 ARG 408 HB3 -0.04 -0.19 0.20 -0.04 1.80 1.72 1x0uB1 ARG 408 HG2 -0.02 -0.11 0.01 -0.04 1.67 1.51 1x0uB1 ARG 408 HG3 -0.00 0.28 0.03 -0.04 1.67 1.93 1x0uB1 ARG 408 HD2 0.03 0.00 -0.02 -0.04 3.22 3.19 1x0uB1 ARG 408 HD3 -0.01 0.01 -0.07 -0.04 3.22 3.11 1x0uB1 LYS 409 H -0.12 0.12 0.11 -0.55 8.42 7.97 1x0uB1 LYS 409 HA -0.32 0.18 0.50 -0.75 4.32 3.93 1x0uB1 LYS 409 HB2 -0.26 -0.04 -0.09 -0.04 1.87 1.44 1x0uB1 LYS 409 HB3 -0.76 0.03 -0.27 -0.04 1.79 0.75 1x0uB1 LYS 409 HG2 -0.40 -0.04 -0.02 -0.04 1.46 0.96 1x0uB1 LYS 409 HG3 -0.12 0.05 0.00 -0.04 1.46 1.35 1x0uB1 LYS 409 HD2 -0.15 -0.07 -0.12 -0.04 1.69 1.31 1x0uB1 LYS 409 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.62 1x0uB1 LYS 409 HE2 -0.08 -0.06 -0.09 -0.04 2.99 2.72 1x0uB1 LYS 409 HE3 -0.03 0.03 -0.03 -0.04 2.99 2.92 1x0uB1 SER 410 H -0.42 0.43 0.14 -0.55 8.46 8.06 1x0uB1 SER 410 HA -0.07 0.06 0.58 -0.75 4.49 4.30 1x0uB1 SER 410 HB2 0.01 0.07 -0.37 -0.04 3.95 3.61 1x0uB1 SER 410 HB3 0.12 -0.07 0.10 -0.04 3.93 4.04 1x0uB1 TYR 411 H -0.09 0.43 0.08 -0.55 8.29 8.16 1x0uB1 TYR 411 HA -0.06 0.40 1.07 -0.75 4.56 5.21 1x0uB1 TYR 411 HB2 -0.01 0.09 -0.13 -0.04 3.06 2.97 1x0uB1 TYR 411 HB3 -0.03 -0.14 -0.16 -0.04 2.98 2.61 1x0uB1 TYR 411 HD2 -0.04 0.04 -0.10 -0.04 7.15 7.02 1x0uB1 TYR 411 HE2 -0.01 0.05 -0.10 -0.04 6.85 6.75 1x0uB1 GLY 412 H 0.07 0.47 -0.03 -0.55 8.43 8.39 1x0uB1 GLY 412 HA2 0.06 0.27 0.42 -0.51 4.01 4.25 1x0uB1 GLY 412 HA3 0.10 -0.11 0.44 -0.51 4.01 3.93 1x0uB1 GLY 413 H 0.16 0.11 0.20 -0.55 8.43 8.35 1x0uB1 GLY 413 HA2 0.15 0.10 0.39 -0.51 4.01 4.14 1x0uB1 GLY 413 HA3 0.23 0.04 0.32 -0.51 4.01 4.09 1x0uB1 ALA 414 H 0.23 0.10 -0.13 -0.55 8.40 8.05 1x0uB1 ALA 414 HA -0.06 0.06 0.29 -0.75 4.34 3.87 1x0uB1 ALA 414 HB3 -0.14 0.03 -0.04 -0.04 1.41 1.22 1x0uB1 HIS 415 H 0.18 0.47 -0.53 -0.55 8.41 7.99 1x0uB1 HIS 415 HA -0.02 0.01 0.18 -0.75 4.63 4.04 1x0uB1 HIS 415 HB2 0.04 -0.10 -0.80 -0.04 3.26 2.36 1x0uB1 HIS 415 HB3 0.06 0.34 -0.29 -0.04 3.20 3.26 1x0uB1 HIS 415 HD2 0.04 -0.01 -0.23 -0.04 6.97 6.72 1x0uB1 HIS 415 HE1 0.03 -0.01 -0.13 -0.04 7.75 7.60 1x0uB1 ILE 416 H 0.13 0.28 -0.32 -0.55 8.25 7.80 1x0uB1 ILE 416 HA -0.16 0.01 0.30 -0.75 4.18 3.57 1x0uB1 ILE 416 HB 0.09 0.08 0.06 -0.04 1.89 2.08 1x0uB1 ILE 416 HG12 0.13 -0.03 -0.08 -0.04 1.49 1.47 1x0uB1 ILE 416 HG13 0.19 0.15 -0.03 -0.04 1.21 1.48 1x0uB1 ILE 416 HG23 0.03 -0.01 -0.10 -0.04 0.93 0.80 1x0uB1 ILE 416 HD13 0.09 -0.03 -0.08 -0.04 0.88 0.83 1x0uB1 ALA 417 H 0.09 0.63 -0.12 -0.55 8.40 8.45 1x0uB1 ALA 417 HA 0.13 0.05 0.33 -0.75 4.34 4.10 1x0uB1 ALA 417 HB3 0.17 -0.03 0.03 -0.04 1.41 1.54 1x0uB1 MET 418 H -0.07 0.30 -0.71 -0.55 8.47 7.44 1x0uB1 MET 418 HA 0.07 0.11 0.61 -0.75 4.52 4.56 1x0uB1 MET 418 HB2 -0.12 0.11 -0.04 -0.04 2.15 2.06 1x0uB1 MET 418 HB3 -0.10 -0.05 0.00 -0.04 2.03 1.85 1x0uB1 MET 418 HG2 -0.04 0.16 -0.12 -0.04 2.63 2.59 1x0uB1 MET 418 HG3 -0.06 -0.17 -0.08 -0.04 2.56 2.21 1x0uB1 MET 418 HE3 0.01 -0.03 -0.12 -0.04 2.10 1.92 1x0uB1 SER 419 H -0.25 0.30 -0.44 -0.55 8.46 7.52 1x0uB1 SER 419 HA -0.36 0.01 0.28 -0.75 4.49 3.67 1x0uB1 SER 419 HB2 -2.17 0.02 -0.35 -0.04 3.95 1.40 1x0uB1 SER 419 HB3 -0.68 0.11 0.36 -0.04 3.93 3.68 1x0uB1 ILE 420 H -0.17 0.16 0.13 -0.55 8.25 7.81 1x0uB1 ILE 420 HA -0.15 0.24 0.76 -0.75 4.18 4.27 1x0uB1 ILE 420 HB -0.08 -0.03 0.07 -0.04 1.89 1.80 1x0uB1 ILE 420 HG12 -0.10 0.10 0.06 -0.04 1.49 1.52 1x0uB1 ILE 420 HG13 -0.04 -0.25 -0.27 -0.04 1.21 0.61 1x0uB1 ILE 420 HG23 -0.51 0.02 -0.25 -0.04 0.93 0.16 1x0uB1 ILE 420 HD13 0.00 0.00 -0.08 -0.04 0.88 0.77 1x0uB1 LYS 421 H -0.05 0.23 0.12 -0.55 8.42 8.17 1x0uB1 LYS 421 HA -0.04 0.26 0.34 -0.75 4.32 4.13 1x0uB1 LYS 421 HB2 -0.01 -0.09 0.14 -0.04 1.87 1.87 1x0uB1 LYS 421 HB3 -0.01 0.06 -0.03 -0.04 1.79 1.76 1x0uB1 LYS 421 HG2 -0.04 0.22 -0.07 -0.04 1.46 1.52 1x0uB1 LYS 421 HG3 -0.05 -0.03 0.04 -0.04 1.46 1.38 1x0uB1 LYS 421 HD2 -0.02 0.03 0.01 -0.04 1.69 1.67 1x0uB1 LYS 421 HD3 -0.03 0.00 -0.02 -0.04 1.68 1.60 1x0uB1 LYS 421 HE2 -0.07 0.05 -0.05 -0.04 2.99 2.88 1x0uB1 LYS 421 HE3 -0.07 -0.13 -0.15 -0.04 2.99 2.59 1x0uB1 SER 422 H -0.00 0.04 -0.12 -0.55 8.46 7.83 1x0uB1 SER 422 HA 0.01 0.13 0.41 -0.75 4.49 4.29 1x0uB1 SER 422 HB2 0.02 0.03 0.04 -0.04 3.95 3.99 1x0uB1 SER 422 HB3 0.02 -0.01 0.07 -0.04 3.93 3.97 1x0uB1 LEU 423 H -0.03 0.14 -0.46 -0.55 8.37 7.48 1x0uB1 LEU 423 HA 0.01 0.12 0.67 -0.75 4.35 4.39 1x0uB1 LEU 423 HB2 -0.01 -0.17 0.03 -0.04 1.64 1.45 1x0uB1 LEU 423 HB3 -0.05 -0.03 0.05 -0.04 1.64 1.56 1x0uB1 LEU 423 HG 0.05 0.13 0.10 -0.04 1.64 1.89 1x0uB1 LEU 423 HD13 0.04 -0.01 0.02 -0.04 0.93 0.93 1x0uB1 LEU 423 HD23 0.06 0.02 0.03 -0.04 0.89 0.96 1x0uB1 GLY 424 H -0.01 0.37 -0.37 -0.55 8.43 7.87 1x0uB1 GLY 424 HA2 0.01 -0.01 0.20 -0.51 4.01 3.70 1x0uB1 GLY 424 HA3 0.02 0.35 0.84 -0.51 4.01 4.70 1x0uB1 ALA 425 H -0.06 0.20 -0.24 -0.55 8.40 7.76 1x0uB1 ALA 425 HA -0.04 0.12 0.27 -0.75 4.34 3.93 1x0uB1 ALA 425 HB3 -0.10 -0.05 -0.42 -0.04 1.41 0.80 1x0uB1 ASP 426 H 0.01 0.43 0.34 -0.55 8.40 8.64 1x0uB1 ASP 426 HA 0.00 0.09 0.57 -0.75 4.63 4.55 1x0uB1 ASP 426 HB2 0.04 -0.00 0.21 -0.04 2.71 2.92 1x0uB1 ASP 426 HB3 0.03 -0.07 0.06 -0.04 2.70 2.67 1x0uB1 LEU 427 H 0.01 0.39 0.24 -0.55 8.37 8.46 1x0uB1 LEU 427 HA -0.11 0.16 0.85 -0.75 4.35 4.50 1x0uB1 LEU 427 HB2 0.15 -0.02 0.05 -0.04 1.64 1.78 1x0uB1 LEU 427 HB3 0.00 -0.05 -0.04 -0.04 1.64 1.51 1x0uB1 LEU 427 HG 0.07 0.02 -0.36 -0.04 1.64 1.33 1x0uB1 LEU 427 HD13 0.23 -0.01 -0.05 -0.04 0.93 1.06 1x0uB1 LEU 427 HD23 0.01 0.04 0.04 -0.04 0.89 0.94 1x0uB1 VAL 428 H -0.32 0.16 0.19 -0.55 8.24 7.73 1x0uB1 VAL 428 HA -0.07 0.28 1.12 -0.75 4.13 4.71 1x0uB1 VAL 428 HB -0.12 -0.16 0.24 -0.04 2.12 2.05 1x0uB1 VAL 428 HG13 -0.04 0.01 -0.04 -0.04 0.97 0.86 1x0uB1 VAL 428 HG23 -0.08 0.03 -0.13 -0.04 0.95 0.72 1x0uB1 TYR 429 H 0.09 0.88 0.42 -0.55 8.29 9.13 1x0uB1 TYR 429 HA 0.05 0.23 0.97 -0.75 4.56 5.05 1x0uB1 TYR 429 HB2 0.08 0.03 0.04 -0.04 3.06 3.16 1x0uB1 TYR 429 HB3 0.11 -0.07 0.00 -0.04 2.98 2.98 1x0uB1 TYR 429 HD2 0.05 0.05 -0.20 -0.04 7.15 7.01 1x0uB1 TYR 429 HE2 0.04 0.02 -0.16 -0.04 6.85 6.71 1x0uB1 ALA 430 H 0.20 0.47 0.38 -0.55 8.40 8.90 1x0uB1 ALA 430 HA 0.10 0.11 1.01 -0.75 4.34 4.81 1x0uB1 ALA 430 HB3 0.04 0.02 -0.01 -0.04 1.41 1.41 1x0uB1 TRP 431 H 0.21 0.62 0.29 -0.55 7.97 8.54 1x0uB1 TRP 431 HA -0.00 0.31 0.68 -0.75 4.62 4.86 1x0uB1 TRP 431 HB2 -0.03 0.21 0.25 -0.04 3.23 3.62 1x0uB1 TRP 431 HB3 -0.03 -0.06 0.21 -0.04 3.23 3.31 1x0uB1 TRP 431 HD1 0.01 -0.08 -0.32 -0.04 7.22 6.79 1x0uB1 TRP 431 HE1 -0.01 0.01 -0.13 -0.04 10.20 10.03 1x0uB1 TRP 431 HE3 -0.07 0.06 0.05 -0.04 7.59 7.59 1x0uB1 TRP 431 HZ2 -0.03 0.05 -0.05 -0.04 7.44 7.37 1x0uB1 TRP 431 HZ3 -0.12 0.05 -0.03 -0.04 7.13 6.99 1x0uB1 TRP 431 HH2 -0.05 0.04 -0.06 -0.04 7.19 7.07 1x0uB1 PRO 432 HA -0.01 0.06 0.41 -0.51 4.44 4.38 1x0uB1 PRO 432 HB2 0.07 0.03 0.03 -0.04 2.28 2.37 1x0uB1 PRO 432 HB3 0.12 0.01 0.12 -0.04 2.02 2.23 1x0uB1 PRO 432 HG2 0.01 -0.05 0.08 -0.04 2.03 2.03 1x0uB1 PRO 432 HG3 0.07 0.04 -0.01 -0.04 2.03 2.09 1x0uB1 PRO 432 HD2 0.03 0.02 0.30 -0.04 3.68 3.98 1x0uB1 PRO 432 HD3 0.02 0.66 0.44 -0.04 3.65 4.72 1x0uB1 THR 433 H 0.21 -0.02 -0.60 -0.55 8.28 7.32 1x0uB1 THR 433 HA 0.07 0.14 0.69 -0.75 4.39 4.54 1x0uB1 THR 433 HB 0.07 0.00 0.11 -0.04 4.32 4.46 1x0uB1 THR 433 HG23 0.09 -0.02 -0.03 -0.04 1.22 1.22 1x0uB1 ALA 434 H 0.06 0.41 -0.22 -0.55 8.40 8.12 1x0uB1 ALA 434 HA -0.02 0.10 0.25 -0.75 4.34 3.93 1x0uB1 ALA 434 HB3 -0.00 -0.01 -0.05 -0.04 1.41 1.31 1x0uB1 GLU 435 H -0.01 0.72 -0.04 -0.55 8.60 8.72 1x0uB1 GLU 435 HA 0.09 0.09 0.38 -0.75 4.29 4.10 1x0uB1 GLU 435 HB2 0.06 -0.13 -0.04 -0.04 2.09 1.95 1x0uB1 GLU 435 HB3 0.23 -0.12 -0.09 -0.04 1.99 1.98 1x0uB1 GLU 435 HG2 0.09 0.30 -0.31 -0.04 2.34 2.38 1x0uB1 GLU 435 HG3 0.05 0.18 -0.51 -0.04 2.34 2.02 1x0uB1 ILE 436 H 0.08 0.35 -0.01 -0.55 8.25 8.12 1x0uB1 ILE 436 HA 0.05 0.29 1.02 -0.75 4.18 4.78 1x0uB1 ILE 436 HB -0.02 0.07 0.03 -0.04 1.89 1.92 1x0uB1 ILE 436 HG12 0.05 -0.04 -0.01 -0.04 1.49 1.44 1x0uB1 ILE 436 HG13 -0.24 0.02 -0.35 -0.04 1.21 0.60 1x0uB1 ILE 436 HG23 0.08 0.03 -0.05 -0.04 0.93 0.95 1x0uB1 ILE 436 HD13 0.09 -0.01 -0.10 -0.04 0.88 0.82 1x0uB1 ALA 437 H 0.21 0.38 0.13 -0.55 8.40 8.57 1x0uB1 ALA 437 HA -0.09 0.20 0.80 -0.75 4.34 4.50 1x0uB1 ALA 437 HB3 -0.14 -0.01 -0.13 -0.04 1.41 1.10 1x0uB1 VAL 438 H -0.16 0.19 0.12 -0.55 8.24 7.85 1x0uB1 VAL 438 HA -0.08 0.09 0.41 -0.75 4.13 3.80 1x0uB1 VAL 438 HB -0.15 0.06 0.11 -0.04 2.12 2.10 1x0uB1 VAL 438 HG13 -0.18 0.01 -0.01 -0.04 0.97 0.75 1x0uB1 VAL 438 HG23 -0.07 0.01 -0.02 -0.04 0.95 0.82 1x0uB1 THR 439 H -0.24 0.30 -0.18 -0.55 8.28 7.62 1x0uB1 THR 439 HA -0.09 0.07 0.39 -0.75 4.39 4.01 1x0uB1 THR 439 HB -0.12 -0.07 0.10 -0.04 4.32 4.18 1x0uB1 THR 439 HG23 -0.07 -0.00 -0.14 -0.04 1.22 0.97 1x0uB1 GLY 440 H -0.20 0.17 0.10 -0.55 8.43 7.96 1x0uB1 GLY 440 HA2 -0.95 0.17 0.39 -0.51 4.01 3.12 1x0uB1 GLY 440 HA3 -0.26 0.02 0.36 -0.51 4.01 3.62 1x0uB1 PRO 441 HA -0.71 0.08 0.40 -0.51 4.44 3.70 1x0uB1 PRO 441 HB2 -0.12 0.02 0.03 -0.04 2.28 2.16 1x0uB1 PRO 441 HB3 -0.07 0.08 0.07 -0.04 2.02 2.06 1x0uB1 PRO 441 HG2 -0.10 -0.05 0.10 -0.04 2.03 1.94 1x0uB1 PRO 441 HG3 -0.03 0.15 0.08 -0.04 2.03 2.19 1x0uB1 PRO 441 HD2 -0.45 0.09 0.23 -0.04 3.68 3.51 1x0uB1 PRO 441 HD3 -0.53 0.22 0.15 -0.04 3.65 3.44 1x0uB1 GLU 442 H -0.18 0.15 -0.24 -0.55 8.60 7.79 1x0uB1 GLU 442 HA -0.13 0.02 0.41 -0.75 4.29 3.83 1x0uB1 GLU 442 HB2 -0.07 0.04 0.08 -0.04 2.09 2.09 1x0uB1 GLU 442 HB3 -0.09 -0.03 0.07 -0.04 1.99 1.89 1x0uB1 GLU 442 HG2 -0.07 0.04 -0.27 -0.04 2.34 1.99 1x0uB1 GLU 442 HG3 -0.06 -0.03 -0.00 -0.04 2.34 2.21 1x0uB1 GLY 443 H -0.17 0.09 -0.17 -0.55 8.43 7.64 1x0uB1 GLY 443 HA2 -0.12 0.05 0.30 -0.51 4.01 3.73 1x0uB1 GLY 443 HA3 -0.14 0.03 0.22 -0.51 4.01 3.61 1x0uB1 ALA 444 H -0.35 0.39 -0.53 -0.55 8.40 7.36 1x0uB1 ALA 444 HA -0.29 0.06 0.31 -0.75 4.34 3.67 1x0uB1 ALA 444 HB3 -0.73 0.03 -0.01 -0.04 1.41 0.66 1x0uB1 VAL 445 H -0.40 0.58 0.05 -0.55 8.24 7.92 1x0uB1 VAL 445 HA -0.43 0.05 0.51 -0.75 4.13 3.50 1x0uB1 VAL 445 HB -0.22 -0.03 0.04 -0.04 2.12 1.86 1x0uB1 VAL 445 HG13 -0.24 0.03 -0.12 -0.04 0.97 0.60 1x0uB1 VAL 445 HG23 -0.12 0.03 -0.00 -0.04 0.95 0.82 1x0uB1 ARG 446 H -0.17 0.67 -0.21 -0.55 8.46 8.19 1x0uB1 ARG 446 HA -0.05 0.02 0.33 -0.75 4.34 3.88 1x0uB1 ARG 446 HB2 -0.10 0.35 0.07 -0.04 1.90 2.18 1x0uB1 ARG 446 HB3 -0.07 0.01 0.02 -0.04 1.80 1.71 1x0uB1 ARG 446 HG2 -0.03 -0.00 0.08 -0.04 1.67 1.68 1x0uB1 ARG 446 HG3 -0.04 -0.05 0.01 -0.04 1.67 1.56 1x0uB1 ARG 446 HD2 -0.03 -0.00 -0.00 -0.04 3.22 3.14 1x0uB1 ARG 446 HD3 -0.04 -0.05 -0.05 -0.04 3.22 3.03 1x0uB1 ILE 447 H -0.14 -0.00 -1.04 -0.55 8.25 6.51 1x0uB1 ILE 447 HA -0.04 0.09 0.64 -0.75 4.18 4.11 1x0uB1 ILE 447 HB -0.05 -0.05 0.14 -0.04 1.89 1.89 1x0uB1 ILE 447 HG12 -0.12 0.20 -0.04 -0.04 1.49 1.49 1x0uB1 ILE 447 HG13 -0.08 -0.03 -0.31 -0.04 1.21 0.75 1x0uB1 ILE 447 HG23 -0.08 0.11 -0.28 -0.04 0.93 0.64 1x0uB1 ILE 447 HD13 -0.07 -0.03 -0.03 -0.04 0.88 0.71 1x0uB1 LEU 448 H -0.18 0.04 0.12 -0.55 8.37 7.81 1x0uB1 LEU 448 HA -0.06 0.15 0.71 -0.75 4.35 4.40 1x0uB1 LEU 448 HB2 -0.36 0.08 0.22 -0.04 1.64 1.53 1x0uB1 LEU 448 HB3 -0.71 -0.01 -0.01 -0.04 1.64 0.87 1x0uB1 LEU 448 HG -0.17 -0.01 0.00 -0.04 1.64 1.43 1x0uB1 LEU 448 HD13 -0.07 0.01 0.03 -0.04 0.93 0.86 1x0uB1 LEU 448 HD23 -0.21 0.02 -0.12 -0.04 0.89 0.55 1x0uB1 TYR 449 H -0.05 0.52 0.14 -0.55 8.29 8.35 1x0uB1 TYR 449 HA -0.00 0.22 0.74 -0.75 4.56 4.76 1x0uB1 TYR 449 HB2 -0.01 0.07 0.05 -0.04 3.06 3.13 1x0uB1 TYR 449 HB3 0.00 -0.04 0.05 -0.04 2.98 2.95 1x0uB1 TYR 449 HD2 0.02 0.15 -0.32 -0.04 7.15 6.96 1x0uB1 TYR 449 HE2 0.05 0.10 0.00 -0.04 6.85 6.97 1x0uB1 ARG 450 H 0.06 0.24 -0.52 -0.55 8.46 7.69 1x0uB1 ARG 450 HA 0.03 0.09 0.32 -0.75 4.34 4.02 1x0uB1 ARG 450 HB2 0.01 0.04 -0.02 -0.04 1.90 1.88 1x0uB1 ARG 450 HB3 0.02 0.02 -0.10 -0.04 1.80 1.69 1x0uB1 ARG 450 HG2 -0.01 0.15 0.10 -0.04 1.67 1.87 1x0uB1 ARG 450 HG3 -0.00 -0.00 0.03 -0.04 1.67 1.65 1x0uB1 ARG 450 HD2 -0.00 -0.01 0.07 -0.04 3.22 3.24 1x0uB1 ARG 450 HD3 0.01 -0.05 0.15 -0.04 3.22 3.29 1x0uB1 LYS 451 H 0.07 0.11 -0.65 -0.55 8.42 7.40 1x0uB1 LYS 451 HA 0.02 0.15 0.88 -0.75 4.32 4.62 1x0uB1 LYS 451 HB2 0.03 0.03 0.01 -0.04 1.87 1.90 1x0uB1 LYS 451 HB3 0.01 0.03 0.20 -0.04 1.79 2.00 1x0uB1 LYS 451 HG2 0.01 0.03 -0.02 -0.04 1.46 1.43 1x0uB1 LYS 451 HG3 0.01 -0.01 0.03 -0.04 1.46 1.44 1x0uB1 LYS 451 HD2 0.02 -0.16 -0.75 -0.04 1.69 0.75 1x0uB1 LYS 451 HD3 0.01 0.01 -0.11 -0.04 1.68 1.55 1x0uB1 LYS 451 HE2 0.01 0.01 0.00 -0.04 2.99 2.97 1x0uB1 LYS 451 HE3 0.01 -0.04 0.01 -0.04 2.99 2.93 1x0uB1 GLU 452 H 0.03 0.19 -0.18 -0.55 8.60 8.09 1x0uB1 GLU 452 HA -0.03 0.06 0.48 -0.75 4.29 4.04 1x0uB1 GLU 452 HB2 -0.10 0.09 -0.21 -0.04 2.09 1.83 1x0uB1 GLU 452 HB3 -0.07 0.03 -0.03 -0.04 1.99 1.88 1x0uB1 GLU 452 HG2 -0.11 -0.01 0.16 -0.04 2.34 2.34 1x0uB1 GLU 452 HG3 -0.12 0.00 0.10 -0.04 2.34 2.28 1x0uB1 ILE 453 H 0.02 -0.02 0.07 -0.55 8.25 7.78 1x0uB1 ILE 453 HA 0.02 0.17 0.62 -0.75 4.18 4.24 1x0uB1 ILE 453 HB 0.02 0.01 0.09 -0.04 1.89 1.97 1x0uB1 ILE 453 HG12 0.01 -0.21 0.15 -0.04 1.49 1.40 1x0uB1 ILE 453 HG13 0.01 0.01 -0.30 -0.04 1.21 0.90 1x0uB1 ILE 453 HG23 0.03 0.09 0.12 -0.04 0.93 1.13 1x0uB1 ILE 453 HD13 0.01 0.02 0.03 -0.04 0.88 0.90 1x0uB1 GLN 454 H 0.01 0.00 0.12 -0.55 8.47 8.05 1x0uB1 GLN 454 HA 0.00 0.38 0.86 -0.75 4.36 4.85 1x0uB1 GLN 454 HB2 0.00 0.04 0.04 -0.04 2.15 2.19 1x0uB1 GLN 454 HB3 0.00 -0.05 0.06 -0.04 2.02 2.00 1x0uB1 GLN 454 HG2 -0.00 0.08 -0.17 -0.04 2.40 2.26 1x0uB1 GLN 454 HG3 0.00 0.02 -0.02 -0.04 2.39 2.35 1x0uB1 GLN 454 HE21 0.01 0.11 0.12 -0.04 6.97 7.17 1x0uB1 GLN 454 HE22 0.00 0.02 0.07 -0.04 7.69 7.74 1x0uB1 GLN 455 H -0.00 -0.08 -0.05 -0.55 8.47 7.79 1x0uB1 GLN 455 HA -0.01 0.05 0.31 -0.75 4.36 3.96 1x0uB1 GLN 455 HB2 -0.01 -0.03 -0.05 -0.04 2.15 2.02 1x0uB1 GLN 455 HB3 -0.01 0.03 -0.03 -0.04 2.02 1.97 1x0uB1 GLN 455 HG2 -0.00 0.03 0.01 -0.04 2.40 2.39 1x0uB1 GLN 455 HG3 -0.00 -0.14 0.02 -0.04 2.39 2.23 1x0uB1 GLN 455 HE21 0.00 0.03 0.00 -0.04 6.97 6.96 1x0uB1 GLN 455 HE22 0.00 -0.03 -0.00 -0.04 7.69 7.62 1x0uB1 ALA 456 H -0.02 -0.03 -0.48 -0.55 8.40 7.32 1x0uB1 ALA 456 HA -0.02 0.00 0.34 -0.75 4.34 3.91 1x0uB1 ALA 456 HB3 -0.03 0.04 -0.02 -0.04 1.41 1.36 1x0uB1 SER 457 H -0.01 0.07 0.08 -0.55 8.46 8.05 1x0uB1 SER 457 HA -0.01 0.16 0.38 -0.75 4.49 4.26 1x0uB1 SER 457 HB2 -0.01 -0.04 0.16 -0.04 3.95 4.02 1x0uB1 SER 457 HB3 -0.00 -0.02 0.21 -0.04 3.93 4.08 1x0uB1 ASN 458 H -0.00 1.05 -0.53 -0.55 8.53 8.49 1x0uB1 ASN 458 HA 0.00 0.09 0.64 -0.75 4.76 4.73 1x0uB1 ASN 458 HB2 0.00 0.08 -0.12 -0.04 2.88 2.81 1x0uB1 ASN 458 HB3 0.00 -0.14 -0.09 -0.04 2.79 2.52 1x0uB1 ASN 458 HD21 -0.01 -0.01 -0.26 -0.04 7.03 6.71 1x0uB1 ASN 458 HD22 -0.01 0.02 -0.39 -0.04 7.74 7.32 1x0uB1 PRO 459 HA 0.00 0.22 0.92 -0.51 4.44 5.08 1x0uB1 PRO 459 HB2 0.00 -0.02 0.17 -0.04 2.28 2.40 1x0uB1 PRO 459 HB3 0.00 0.04 0.05 -0.04 2.02 2.08 1x0uB1 PRO 459 HG2 0.00 0.02 0.02 -0.04 2.03 2.03 1x0uB1 PRO 459 HG3 0.00 0.13 -0.13 -0.04 2.03 1.99 1x0uB1 PRO 459 HD2 0.00 0.03 0.16 -0.04 3.68 3.83 1x0uB1 PRO 459 HD3 0.00 0.19 0.06 -0.04 3.65 3.86 1x0uB1 ASP 460 H 0.01 0.35 -0.02 -0.55 8.40 8.18 1x0uB1 ASP 460 HA 0.01 0.03 0.26 -0.75 4.63 4.18 1x0uB1 ASP 460 HB2 0.00 -0.04 -0.11 -0.04 2.71 2.52 1x0uB1 ASP 460 HB3 0.00 0.17 -0.03 -0.04 2.70 2.80 1x0uB1 ASP 461 H 0.01 0.05 -0.74 -0.55 8.40 7.17 1x0uB1 ASP 461 HA 0.01 0.21 0.86 -0.75 4.63 4.95 1x0uB1 ASP 461 HB2 0.01 -0.44 0.22 -0.04 2.71 2.45 1x0uB1 ASP 461 HB3 0.01 0.01 0.11 -0.04 2.70 2.79 1x0uB1 VAL 462 H 0.01 0.17 0.07 -0.55 8.24 7.94 1x0uB1 VAL 462 HA 0.01 -0.00 0.32 -0.75 4.13 3.70 1x0uB1 VAL 462 HB 0.01 0.09 -0.12 -0.04 2.12 2.06 1x0uB1 VAL 462 HG13 0.01 0.01 -0.02 -0.04 0.97 0.92 1x0uB1 VAL 462 HG23 0.01 0.02 0.02 -0.04 0.95 0.95 1x0uB1 LEU 463 H 0.02 0.06 -0.27 -0.55 8.37 7.63 1x0uB1 LEU 463 HA 0.04 0.17 0.49 -0.75 4.35 4.29 1x0uB1 LEU 463 HB2 0.02 0.01 0.06 -0.04 1.64 1.69 1x0uB1 LEU 463 HB3 0.03 -0.14 0.03 -0.04 1.64 1.52 1x0uB1 LEU 463 HG 0.02 0.01 0.00 -0.04 1.64 1.63 1x0uB1 LEU 463 HD13 0.02 0.04 -0.00 -0.04 0.93 0.95 1x0uB1 LEU 463 HD23 0.01 0.01 -0.14 -0.04 0.89 0.74 1x0uB1 LYS 464 H 0.02 0.09 -0.21 -0.55 8.42 7.77 1x0uB1 LYS 464 HA 0.03 -0.00 0.18 -0.75 4.32 3.77 1x0uB1 LYS 464 HB2 0.02 -0.03 0.07 -0.04 1.87 1.89 1x0uB1 LYS 464 HB3 0.02 0.04 -0.04 -0.04 1.79 1.77 1x0uB1 LYS 464 HG2 0.02 0.01 0.13 -0.04 1.46 1.58 1x0uB1 LYS 464 HG3 0.01 0.01 0.03 -0.04 1.46 1.48 1x0uB1 LYS 464 HD2 0.02 0.03 -0.10 -0.04 1.69 1.60 1x0uB1 LYS 464 HD3 0.01 0.03 0.04 -0.04 1.68 1.72 1x0uB1 LYS 464 HE2 0.01 -0.04 -0.04 -0.04 2.99 2.88 1x0uB1 LYS 464 HE3 0.01 0.03 -0.03 -0.04 2.99 2.95 1x0uB1 GLN 465 H 0.05 0.55 -0.42 -0.55 8.47 8.10 1x0uB1 GLN 465 HA 0.06 0.18 0.84 -0.75 4.36 4.69 1x0uB1 GLN 465 HB2 0.02 0.01 -0.23 -0.04 2.15 1.91 1x0uB1 GLN 465 HB3 0.03 0.08 -0.05 -0.04 2.02 2.04 1x0uB1 GLN 465 HG2 0.05 -0.02 0.18 -0.04 2.40 2.57 1x0uB1 GLN 465 HG3 -0.00 0.00 0.02 -0.04 2.39 2.37 1x0uB1 GLN 465 HE21 -0.19 0.02 -0.08 -0.04 6.97 6.68 1x0uB1 GLN 465 HE22 0.09 -0.03 -0.35 -0.04 7.69 7.36 1x0uB1 ARG 466 H 0.09 0.45 0.31 -0.55 8.46 8.77 1x0uB1 ARG 466 HA 0.27 0.34 1.11 -0.75 4.34 5.31 1x0uB1 ARG 466 HB2 0.15 0.02 0.08 -0.04 1.90 2.11 1x0uB1 ARG 466 HB3 0.21 0.13 0.01 -0.04 1.80 2.10 1x0uB1 ARG 466 HG2 0.04 -0.72 0.29 -0.04 1.67 1.24 1x0uB1 ARG 466 HG3 0.06 0.15 0.07 -0.04 1.67 1.90 1x0uB1 ARG 466 HD2 0.05 0.21 0.14 -0.04 3.22 3.59 1x0uB1 ARG 466 HD3 0.08 0.13 0.45 -0.04 3.22 3.84 1x0uB1 ILE 467 H 0.04 0.23 0.18 -0.55 8.25 8.15 1x0uB1 ILE 467 HA 0.03 0.13 0.42 -0.75 4.18 4.01 1x0uB1 ILE 467 HB -0.01 0.03 -0.03 -0.04 1.89 1.83 1x0uB1 ILE 467 HG12 0.02 -0.03 0.14 -0.04 1.49 1.58 1x0uB1 ILE 467 HG13 0.02 0.01 -0.05 -0.04 1.21 1.15 1x0uB1 ILE 467 HG23 -0.08 0.03 -0.08 -0.04 0.93 0.76 1x0uB1 ILE 467 HD13 -0.01 0.03 -0.00 -0.04 0.88 0.85 1x0uB1 ALA 468 H 0.06 0.11 -0.18 -0.55 8.40 7.84 1x0uB1 ALA 468 HA 0.05 0.16 0.52 -0.75 4.34 4.32 1x0uB1 ALA 468 HB3 0.04 0.03 -0.08 -0.04 1.41 1.35 1x0uB1 GLU 469 H 0.09 -0.03 -0.50 -0.55 8.60 7.61 1x0uB1 GLU 469 HA 0.04 0.14 0.39 -0.75 4.29 4.11 1x0uB1 GLU 469 HB2 0.08 -0.00 -0.25 -0.04 2.09 1.87 1x0uB1 GLU 469 HB3 0.14 0.12 -0.38 -0.04 1.99 1.83 1x0uB1 GLU 469 HG2 0.09 0.09 -0.03 -0.04 2.34 2.44 1x0uB1 GLU 469 HG3 0.09 -0.01 -0.26 -0.04 2.34 2.12 1x0uB1 TYR 470 H 0.22 0.90 0.04 -0.55 8.29 8.90 1x0uB1 TYR 470 HA 0.23 0.09 0.32 -0.75 4.56 4.45 1x0uB1 TYR 470 HB2 0.01 0.07 0.08 -0.04 3.06 3.19 1x0uB1 TYR 470 HB3 0.01 -0.04 0.09 -0.04 2.98 2.99 1x0uB1 TYR 470 HD2 -0.06 0.02 -0.21 -0.04 7.15 6.86 1x0uB1 TYR 470 HE2 -0.38 0.03 -0.06 -0.04 6.85 6.40 1x0uB1 ARG 471 H 0.17 0.29 -0.52 -0.55 8.46 7.85 1x0uB1 ARG 471 HA 0.19 -0.05 0.52 -0.75 4.34 4.23 1x0uB1 ARG 471 HB2 0.08 0.06 0.15 -0.04 1.90 2.16 1x0uB1 ARG 471 HB3 0.08 0.08 0.02 -0.04 1.80 1.94 1x0uB1 ARG 471 HG2 0.11 -0.04 0.08 -0.04 1.67 1.78 1x0uB1 ARG 471 HG3 0.10 0.06 0.14 -0.04 1.67 1.93 1x0uB1 ARG 471 HD2 0.06 -0.03 0.01 -0.04 3.22 3.22 1x0uB1 ARG 471 HD3 0.06 0.04 0.02 -0.04 3.22 3.31 1x0uB1 LYS 472 H 0.04 0.38 -0.20 -0.55 8.42 8.08 1x0uB1 LYS 472 HA 0.02 0.09 0.38 -0.75 4.32 4.06 1x0uB1 LYS 472 HB2 -0.01 0.05 0.06 -0.04 1.87 1.93 1x0uB1 LYS 472 HB3 -0.00 -0.04 0.10 -0.04 1.79 1.81 1x0uB1 LYS 472 HG2 0.03 0.42 0.20 -0.04 1.46 2.07 1x0uB1 LYS 472 HG3 0.02 -0.10 0.02 -0.04 1.46 1.37 1x0uB1 LYS 472 HD2 0.02 -0.02 0.02 -0.04 1.69 1.67 1x0uB1 LYS 472 HD3 0.04 0.04 -0.04 -0.04 1.68 1.67 1x0uB1 LYS 472 HE2 0.03 0.00 -0.00 -0.04 2.99 2.98 1x0uB1 LYS 472 HE3 0.04 -0.03 0.02 -0.04 2.99 2.98 1x0uB1 LEU 473 H -0.12 0.09 -0.79 -0.55 8.37 7.01 1x0uB1 LEU 473 HA -0.29 0.15 0.81 -0.75 4.35 4.26 1x0uB1 LEU 473 HB2 -0.26 0.24 -0.01 -0.04 1.64 1.57 1x0uB1 LEU 473 HB3 -1.12 -0.04 -0.05 -0.04 1.64 0.38 1x0uB1 LEU 473 HG -0.37 0.01 0.06 -0.04 1.64 1.30 1x0uB1 LEU 473 HD13 -0.10 -0.02 -0.07 -0.04 0.93 0.69 1x0uB1 LEU 473 HD23 -0.75 -0.02 -0.04 -0.04 0.89 0.04 1x0uB1 PHE 474 H -0.15 0.31 0.08 -0.55 8.34 8.03 1x0uB1 PHE 474 HA -0.20 0.13 0.94 -0.75 4.62 4.74 1x0uB1 PHE 474 HB2 -0.80 -0.00 0.06 -0.04 3.15 2.36 1x0uB1 PHE 474 HB3 -0.55 -0.04 0.10 -0.04 3.06 2.53 1x0uB1 PHE 474 HD2 -1.55 0.01 0.05 -0.04 7.28 5.75 1x0uB1 PHE 474 HE2 -0.43 -0.02 -0.04 -0.04 7.38 6.85 1x0uB1 PHE 474 HZ -0.18 -0.01 -0.04 -0.04 7.32 7.05 1x0uB1 ALA 475 H 0.09 0.16 0.31 -0.55 8.40 8.42 1x0uB1 ALA 475 HA 0.15 -0.01 0.44 -0.75 4.34 4.17 1x0uB1 ALA 475 HB3 0.14 -0.00 0.22 -0.04 1.41 1.72 1x0uB1 ASN 476 H 0.11 0.80 0.30 -0.55 8.53 9.19 1x0uB1 ASN 476 HA 0.04 0.47 0.57 -0.75 4.76 5.09 1x0uB1 ASN 476 HB2 0.11 -0.06 0.11 -0.04 2.88 3.00 1x0uB1 ASN 476 HB3 0.11 0.18 -0.19 -0.04 2.79 2.85 1x0uB1 ASN 476 HD21 0.06 0.10 -0.48 -0.04 7.03 6.67 1x0uB1 ASN 476 HD22 0.07 0.15 -0.49 -0.04 7.74 7.43 1x0uB1 PRO 477 HA 0.02 0.12 0.67 -0.51 4.44 4.74 1x0uB1 PRO 477 HB2 -0.12 -0.01 -0.04 -0.04 2.28 2.07 1x0uB1 PRO 477 HB3 -0.06 0.05 -0.07 -0.04 2.02 1.90 1x0uB1 PRO 477 HG2 -0.93 -0.04 -0.08 -0.04 2.03 0.94 1x0uB1 PRO 477 HG3 -0.27 0.19 -0.06 -0.04 2.03 1.84 1x0uB1 PRO 477 HD2 -0.33 0.07 0.20 -0.04 3.68 3.58 1x0uB1 PRO 477 HD3 -0.10 0.51 0.06 -0.04 3.65 4.08 1x0uB1 TYR 478 H -0.10 0.20 -0.14 -0.55 8.29 7.70 1x0uB1 TYR 478 HA 0.06 0.10 0.46 -0.75 4.56 4.43 1x0uB1 TYR 478 HB2 0.07 0.05 0.01 -0.04 3.06 3.16 1x0uB1 TYR 478 HB3 0.04 0.03 -0.00 -0.04 2.98 3.01 1x0uB1 TYR 478 HD2 0.04 0.02 -0.01 -0.04 7.15 7.17 1x0uB1 TYR 478 HE2 0.04 0.04 0.01 -0.04 6.85 6.89 1x0uB1 TRP 479 H 0.36 0.20 -0.19 -0.55 7.97 7.80 1x0uB1 TRP 479 HA 0.06 0.09 0.41 -0.75 4.62 4.43 1x0uB1 TRP 479 HB2 0.05 0.11 0.13 -0.04 3.23 3.48 1x0uB1 TRP 479 HB3 0.10 0.05 0.10 -0.04 3.23 3.44 1x0uB1 TRP 479 HD1 -0.03 0.07 0.07 -0.04 7.22 7.29 1x0uB1 TRP 479 HE1 0.19 -0.02 0.01 -0.04 10.20 10.34 1x0uB1 TRP 479 HE3 0.07 0.01 -0.36 -0.04 7.59 7.27 1x0uB1 TRP 479 HZ2 0.08 -0.01 -0.02 -0.04 7.44 7.45 1x0uB1 TRP 479 HZ3 0.03 -0.00 -0.07 -0.04 7.13 7.04 1x0uB1 TRP 479 HH2 0.03 -0.00 -0.03 -0.04 7.19 7.14 1x0uB1 ALA 480 H 0.35 0.17 -0.33 -0.55 8.40 8.04 1x0uB1 ALA 480 HA 0.20 0.08 0.41 -0.75 4.34 4.28 1x0uB1 ALA 480 HB3 0.21 0.05 -0.01 -0.04 1.41 1.61 1x0uB1 ALA 481 H 0.09 0.37 -0.20 -0.55 8.40 8.11 1x0uB1 ALA 481 HA 0.02 0.06 0.42 -0.75 4.34 4.08 1x0uB1 ALA 481 HB3 0.08 0.03 0.05 -0.04 1.41 1.53 1x0uB1 GLU 482 H -0.05 0.47 -0.33 -0.55 8.60 8.13 1x0uB1 GLU 482 HA -0.07 0.06 0.46 -0.75 4.29 3.99 1x0uB1 GLU 482 HB2 -0.30 0.15 0.14 -0.04 2.09 2.04 1x0uB1 GLU 482 HB3 -0.20 -0.06 0.05 -0.04 1.99 1.75 1x0uB1 GLU 482 HG2 -0.05 -0.04 0.03 -0.04 2.34 2.24 1x0uB1 GLU 482 HG3 -0.01 0.18 0.06 -0.04 2.34 2.53 1x0uB1 LYS 483 H -0.23 0.24 -0.35 -0.55 8.42 7.52 1x0uB1 LYS 483 HA -0.20 0.10 0.62 -0.75 4.32 4.07 1x0uB1 LYS 483 HB2 -0.16 -0.01 0.11 -0.04 1.87 1.76 1x0uB1 LYS 483 HB3 -0.17 -0.04 0.13 -0.04 1.79 1.67 1x0uB1 LYS 483 HG2 -1.07 0.35 0.10 -0.04 1.46 0.80 1x0uB1 LYS 483 HG3 -1.03 -0.09 0.00 -0.04 1.46 0.31 1x0uB1 LYS 483 HD2 -0.36 -0.04 0.01 -0.04 1.69 1.26 1x0uB1 LYS 483 HD3 -0.41 0.07 -0.19 -0.04 1.68 1.10 1x0uB1 LYS 483 HE2 -1.24 0.05 -0.02 -0.04 2.99 1.73 1x0uB1 LYS 483 HE3 -1.17 -0.05 -0.02 -0.04 2.99 1.71 1x0uB1 GLY 484 H -0.07 0.28 -0.63 -0.55 8.43 7.47 1x0uB1 GLY 484 HA2 -0.03 0.14 0.26 -0.51 4.01 3.87 1x0uB1 GLY 484 HA3 -0.04 0.06 0.40 -0.51 4.01 3.92 1x0uB1 LEU 485 H -0.01 0.37 -0.23 -0.55 8.37 7.95 1x0uB1 LEU 485 HA 0.01 0.09 0.40 -0.75 4.35 4.10 1x0uB1 LEU 485 HB2 0.10 -0.06 -0.08 -0.04 1.64 1.55 1x0uB1 LEU 485 HB3 0.10 -0.08 0.02 -0.04 1.64 1.64 1x0uB1 LEU 485 HG 0.03 0.05 -0.03 -0.04 1.64 1.65 1x0uB1 LEU 485 HD13 0.20 -0.03 -0.04 -0.04 0.93 1.02 1x0uB1 LEU 485 HD23 0.03 0.01 -0.19 -0.04 0.89 0.69 1x0uB1 VAL 486 H 0.00 0.20 -0.34 -0.55 8.24 7.56 1x0uB1 VAL 486 HA -0.05 0.16 0.79 -0.75 4.13 4.27 1x0uB1 VAL 486 HB -0.01 0.02 -0.20 -0.04 2.12 1.89 1x0uB1 VAL 486 HG13 0.06 -0.01 -0.32 -0.04 0.97 0.65 1x0uB1 VAL 486 HG23 0.01 -0.03 -0.26 -0.04 0.95 0.63 1x0uB1 ASP 487 H -0.20 0.24 0.21 -0.55 8.40 8.10 1x0uB1 ASP 487 HA -0.08 0.09 0.43 -0.75 4.63 4.32 1x0uB1 ASP 487 HB2 -0.60 0.11 0.22 -0.04 2.71 2.40 1x0uB1 ASP 487 HB3 -0.18 -0.03 0.09 -0.04 2.70 2.54 1x0uB1 ASP 488 H -0.11 0.28 -0.00 -0.55 8.40 8.01 1x0uB1 ASP 488 HA 0.07 0.09 0.44 -0.75 4.63 4.47 1x0uB1 ASP 488 HB2 0.11 0.21 -0.28 -0.04 2.71 2.72 1x0uB1 ASP 488 HB3 0.34 -0.07 -0.16 -0.04 2.70 2.76 1x0uB1 VAL 489 H 0.12 0.20 0.13 -0.55 8.24 8.14 1x0uB1 VAL 489 HA 0.11 0.24 0.97 -0.75 4.13 4.70 1x0uB1 VAL 489 HB 0.18 -0.05 0.11 -0.04 2.12 2.32 1x0uB1 VAL 489 HG13 -0.01 0.03 -0.22 -0.04 0.97 0.73 1x0uB1 VAL 489 HG23 -0.07 -0.01 -0.15 -0.04 0.95 0.68 1x0uB1 ILE 490 H 0.17 0.55 0.20 -0.55 8.25 8.61 1x0uB1 ILE 490 HA 0.05 0.20 1.00 -0.75 4.18 4.67 1x0uB1 ILE 490 HB -0.03 -0.05 -0.06 -0.04 1.89 1.71 1x0uB1 ILE 490 HG12 0.26 0.05 -0.20 -0.04 1.49 1.56 1x0uB1 ILE 490 HG13 0.03 -0.06 -0.57 -0.04 1.21 0.57 1x0uB1 ILE 490 HG23 0.09 0.02 -0.30 -0.04 0.93 0.71 1x0uB1 ILE 490 HD13 0.10 -0.00 -0.25 -0.04 0.88 0.68 1x0uB1 GLU 491 H -0.06 0.14 0.14 -0.55 8.60 8.26 1x0uB1 GLU 491 HA -0.17 0.20 0.64 -0.75 4.29 4.20 1x0uB1 GLU 491 HB2 -0.11 -0.03 0.16 -0.04 2.09 2.07 1x0uB1 GLU 491 HB3 -0.15 -0.07 0.08 -0.04 1.99 1.81 1x0uB1 GLU 491 HG2 -0.06 0.07 0.04 -0.04 2.34 2.36 1x0uB1 GLU 491 HG3 -0.04 0.04 0.05 -0.04 2.34 2.35 1x0uB1 PRO 492 HA -1.87 0.13 0.34 -0.51 4.44 2.53 1x0uB1 PRO 492 HB2 -0.74 -0.14 0.04 -0.04 2.28 1.40 1x0uB1 PRO 492 HB3 -2.30 0.13 -0.03 -0.04 2.02 -0.21 1x0uB1 PRO 492 HG2 -0.48 0.09 0.14 -0.04 2.03 1.74 1x0uB1 PRO 492 HG3 -1.10 0.10 0.16 -0.04 2.03 1.15 1x0uB1 PRO 492 HD2 -0.34 0.04 0.25 -0.04 3.68 3.59 1x0uB1 PRO 492 HD3 -0.32 0.28 0.39 -0.04 3.65 3.96 1x0uB1 LYS 493 H -0.33 0.10 -0.26 -0.55 8.42 7.38 1x0uB1 LYS 493 HA -0.17 0.09 0.42 -0.75 4.32 3.91 1x0uB1 LYS 493 HB2 -0.09 -0.10 0.13 -0.04 1.87 1.76 1x0uB1 LYS 493 HB3 -0.15 -0.06 0.11 -0.04 1.79 1.65 1x0uB1 LYS 493 HG2 -0.15 -0.04 -0.04 -0.04 1.46 1.19 1x0uB1 LYS 493 HG3 -0.11 0.11 -0.25 -0.04 1.46 1.17 1x0uB1 LYS 493 HD2 -0.06 -0.03 -0.01 -0.04 1.69 1.54 1x0uB1 LYS 493 HD3 -0.08 -0.01 0.01 -0.04 1.68 1.56 1x0uB1 LYS 493 HE2 -0.07 0.01 -0.01 -0.04 2.99 2.88 1x0uB1 LYS 493 HE3 -0.06 0.03 -0.04 -0.04 2.99 2.88 1x0uB1 ASP 494 H -0.19 0.67 -0.33 -0.55 8.40 8.00 1x0uB1 ASP 494 HA -0.06 0.12 0.68 -0.75 4.63 4.61 1x0uB1 ASP 494 HB2 -0.10 0.13 0.07 -0.04 2.71 2.77 1x0uB1 ASP 494 HB3 -0.07 -0.02 0.07 -0.04 2.70 2.63 1x0uB1 THR 495 H -0.10 0.44 -0.28 -0.55 8.28 7.79 1x0uB1 THR 495 HA 0.04 -0.01 0.21 -0.75 4.39 3.87 1x0uB1 THR 495 HB 0.13 0.05 0.04 -0.04 4.32 4.50 1x0uB1 THR 495 HG23 0.21 0.01 -0.19 -0.04 1.22 1.21 1x0uB1 ARG 496 H 0.01 0.15 -0.31 -0.55 8.46 7.76 1x0uB1 ARG 496 HA 0.03 0.09 0.42 -0.75 4.34 4.13 1x0uB1 ARG 496 HB2 0.03 0.05 0.16 -0.04 1.90 2.10 1x0uB1 ARG 496 HB3 0.01 0.20 0.17 -0.04 1.80 2.14 1x0uB1 ARG 496 HG2 0.02 -0.19 -0.07 -0.04 1.67 1.40 1x0uB1 ARG 496 HG3 0.04 0.05 0.13 -0.04 1.67 1.85 1x0uB1 ARG 496 HD2 0.04 0.32 0.12 -0.04 3.22 3.66 1x0uB1 ARG 496 HD3 0.03 0.18 0.14 -0.04 3.22 3.52 1x0uB1 ARG 497 H -0.02 0.13 -0.19 -0.55 8.46 7.83 1x0uB1 ARG 497 HA -0.01 0.06 0.34 -0.75 4.34 3.98 1x0uB1 ARG 497 HB2 -0.04 0.08 0.14 -0.04 1.90 2.04 1x0uB1 ARG 497 HB3 -0.03 -0.02 -0.07 -0.04 1.80 1.65 1x0uB1 ARG 497 HG2 -0.01 0.08 -0.07 -0.04 1.67 1.64 1x0uB1 ARG 497 HG3 -0.02 -0.00 -0.07 -0.04 1.67 1.54 1x0uB1 ARG 497 HD2 -0.03 -0.05 0.00 -0.04 3.22 3.10 1x0uB1 ARG 497 HD3 -0.01 0.03 -0.01 -0.04 3.22 3.18 1x0uB1 VAL 498 H -0.08 0.52 -0.11 -0.55 8.24 8.01 1x0uB1 VAL 498 HA -0.14 -0.01 0.34 -0.75 4.13 3.57 1x0uB1 VAL 498 HB -0.32 -0.07 -0.04 -0.04 2.12 1.66 1x0uB1 VAL 498 HG13 -0.14 0.12 -0.10 -0.04 0.97 0.81 1x0uB1 VAL 498 HG23 -1.04 0.01 -0.24 -0.04 0.95 -0.36 1x0uB1 ILE 499 H -0.04 0.51 -0.30 -0.55 8.25 7.86 1x0uB1 ILE 499 HA 0.01 -0.00 0.27 -0.75 4.18 3.71 1x0uB1 ILE 499 HB 0.03 0.11 0.08 -0.04 1.89 2.06 1x0uB1 ILE 499 HG12 0.01 0.42 0.11 -0.04 1.49 1.99 1x0uB1 ILE 499 HG13 0.05 -0.06 -0.10 -0.04 1.21 1.06 1x0uB1 ILE 499 HG23 0.06 -0.00 -0.17 -0.04 0.93 0.78 1x0uB1 ILE 499 HD13 0.05 -0.03 -0.14 -0.04 0.88 0.72 1x0uB1 VAL 500 H 0.01 0.56 -0.13 -0.55 8.24 8.13 1x0uB1 VAL 500 HA 0.04 0.06 0.32 -0.75 4.13 3.79 1x0uB1 VAL 500 HB 0.02 0.05 0.18 -0.04 2.12 2.33 1x0uB1 VAL 500 HG13 0.04 -0.01 -0.10 -0.04 0.97 0.86 1x0uB1 VAL 500 HG23 0.03 0.05 0.01 -0.04 0.95 1.01 1x0uB1 ALA 501 H 0.00 0.59 -0.06 -0.55 8.40 8.39 1x0uB1 ALA 501 HA 0.03 0.01 0.40 -0.75 4.34 4.03 1x0uB1 ALA 501 HB3 0.01 -0.01 0.07 -0.04 1.41 1.44 1x0uB1 GLY 502 H 0.02 0.65 -0.06 -0.55 8.43 8.49 1x0uB1 GLY 502 HA2 0.08 -0.03 0.35 -0.51 4.01 3.90 1x0uB1 GLY 502 HA3 0.10 0.05 0.27 -0.51 4.01 3.92 1x0uB1 LEU 503 H 0.05 0.74 -0.16 -0.55 8.37 8.45 1x0uB1 LEU 503 HA 0.06 0.02 0.41 -0.75 4.35 4.08 1x0uB1 LEU 503 HB2 0.05 0.10 0.10 -0.04 1.64 1.84 1x0uB1 LEU 503 HB3 0.05 0.02 -0.04 -0.04 1.64 1.62 1x0uB1 LEU 503 HG 0.06 0.01 -0.03 -0.04 1.64 1.63 1x0uB1 LEU 503 HD13 0.06 -0.01 -0.15 -0.04 0.93 0.78 1x0uB1 LEU 503 HD23 0.07 -0.00 -0.10 -0.04 0.89 0.82 1x0uB1 GLU 504 H 0.05 0.50 -0.19 -0.55 8.60 8.41 1x0uB1 GLU 504 HA 0.06 0.06 0.51 -0.75 4.29 4.17 1x0uB1 GLU 504 HB2 0.05 0.08 0.15 -0.04 2.09 2.33 1x0uB1 GLU 504 HB3 0.04 0.05 0.19 -0.04 1.99 2.24 1x0uB1 GLU 504 HG2 0.04 -0.05 -0.07 -0.04 2.34 2.22 1x0uB1 GLU 504 HG3 0.06 -0.00 0.11 -0.04 2.34 2.46 1x0uB1 MET 505 H 0.05 0.47 -0.09 -0.55 8.47 8.35 1x0uB1 MET 505 HA 0.04 0.05 0.59 -0.75 4.52 4.44 1x0uB1 MET 505 HB2 0.04 -0.08 0.10 -0.04 2.15 2.17 1x0uB1 MET 505 HB3 0.04 -0.01 0.10 -0.04 2.03 2.12 1x0uB1 MET 505 HG2 0.06 -0.11 -0.01 -0.04 2.63 2.53 1x0uB1 MET 505 HG3 0.05 0.30 0.10 -0.04 2.56 2.97 1x0uB1 MET 505 HE3 0.05 -0.01 -0.04 -0.04 2.10 2.05 1x0uB1 LEU 506 H 0.05 0.39 -0.23 -0.55 8.37 8.03 1x0uB1 LEU 506 HA 0.04 0.08 0.67 -0.75 4.35 4.39 1x0uB1 LEU 506 HB2 0.05 0.09 0.13 -0.04 1.64 1.86 1x0uB1 LEU 506 HB3 0.05 -0.02 0.16 -0.04 1.64 1.79 1x0uB1 LEU 506 HG 0.06 0.02 0.01 -0.04 1.64 1.69 1x0uB1 LEU 506 HD13 0.06 -0.05 -0.09 -0.04 0.93 0.81 1x0uB1 LEU 506 HD23 0.04 0.00 0.00 -0.04 0.89 0.89 1x0uB1 LYS 507 H 0.05 0.20 -0.50 -0.55 8.42 7.62 1x0uB1 LYS 507 HA 0.04 0.10 0.43 -0.75 4.32 4.14 1x0uB1 LYS 507 HB2 0.05 0.17 0.15 -0.04 1.87 2.20 1x0uB1 LYS 507 HB3 0.05 -0.07 -0.04 -0.04 1.79 1.69 1x0uB1 LYS 507 HG2 0.05 0.15 0.12 -0.04 1.46 1.74 1x0uB1 LYS 507 HG3 0.07 -0.10 0.10 -0.04 1.46 1.49 1x0uB1 LYS 507 HD2 0.06 -0.05 0.07 -0.04 1.69 1.73 1x0uB1 LYS 507 HD3 0.05 0.08 0.13 -0.04 1.68 1.90 1x0uB1 LYS 507 HE2 0.05 0.06 0.07 -0.04 2.99 3.12 1x0uB1 LYS 507 HE3 0.03 0.01 0.04 -0.04 2.99 3.03 1x0uB1 THR 508 H 0.03 0.13 -0.30 -0.55 8.28 7.59 1x0uB1 THR 508 HA 0.03 0.22 0.77 -0.75 4.39 4.65 1x0uB1 THR 508 HB 0.02 -0.05 0.17 -0.04 4.32 4.43 1x0uB1 THR 508 HG23 0.03 -0.02 -0.02 -0.04 1.22 1.17 1x0uB1 LYS 509 H 0.03 0.53 -0.48 -0.55 8.42 7.94 1x0uB1 LYS 509 HA 0.02 -0.10 0.44 -0.75 4.32 3.93 1x0uB1 LYS 509 HB2 0.03 -0.13 0.16 -0.04 1.87 1.89 1x0uB1 LYS 509 HB3 0.03 0.17 0.14 -0.04 1.79 2.09 1x0uB1 LYS 509 HG2 0.02 0.03 -0.43 -0.04 1.46 1.04 1x0uB1 LYS 509 HG3 0.02 -0.11 -0.01 -0.04 1.46 1.32 1x0uB1 LYS 509 HD2 0.03 -0.19 -0.04 -0.04 1.69 1.45 1x0uB1 LYS 509 HD3 0.03 0.09 -0.27 -0.04 1.68 1.50 1x0uB1 LYS 509 HE2 0.02 0.07 -0.09 -0.04 2.99 2.95 1x0uB1 LYS 509 HE3 0.02 -0.15 -0.06 -0.04 2.99 2.76 1x0uB1 ARG 510 H 0.02 0.18 0.28 -0.55 8.46 8.38 1x0uB1 ARG 510 HA 0.01 0.21 0.75 -0.75 4.34 4.55 1x0uB1 ARG 510 HB2 0.02 -0.09 0.08 -0.04 1.90 1.86 1x0uB1 ARG 510 HB3 0.02 -0.07 0.02 -0.04 1.80 1.72 1x0uB1 ARG 510 HG2 0.01 -0.11 -0.01 -0.04 1.67 1.52 1x0uB1 ARG 510 HG3 0.01 0.20 -0.03 -0.04 1.67 1.81 1x0uB1 ARG 510 HD2 0.01 -0.13 -0.05 -0.04 3.22 3.02 1x0uB1 ARG 510 HD3 0.02 0.41 -0.40 -0.04 3.22 3.20 1x0uB1 GLU 511 H 0.01 0.28 0.16 -0.55 8.60 8.50 1x0uB1 GLU 511 HA 0.03 0.02 0.75 -0.75 4.29 4.33 1x0uB1 GLU 511 HB2 0.02 0.08 -0.22 -0.04 2.09 1.92 1x0uB1 GLU 511 HB3 0.00 0.07 -0.02 -0.04 1.99 2.00 1x0uB1 GLU 511 HG2 0.01 0.14 -0.15 -0.04 2.34 2.30 1x0uB1 GLU 511 HG3 0.03 -0.20 0.13 -0.04 2.34 2.26 1x0uB1 TYR 512 H 0.11 0.09 0.14 -0.55 8.29 8.08 1x0uB1 TYR 512 HA -0.07 0.09 0.59 -0.75 4.56 4.41 1x0uB1 TYR 512 HB2 -0.08 -0.04 0.08 -0.04 3.06 2.98 1x0uB1 TYR 512 HB3 -0.11 -0.01 0.11 -0.04 2.98 2.92 1x0uB1 TYR 512 HD2 -0.23 -0.01 -0.10 -0.04 7.15 6.77 1x0uB1 TYR 512 HE2 -0.70 -0.05 -0.08 -0.04 6.85 5.98 1x0uB1 ARG 513 H -0.73 0.23 0.22 -0.55 8.46 7.63 1x0uB1 ARG 513 HA -0.36 0.12 0.78 -0.75 4.34 4.13 1x0uB1 ARG 513 HB2 -0.22 -0.03 0.05 -0.04 1.90 1.66 1x0uB1 ARG 513 HB3 -0.16 0.03 -0.00 -0.04 1.80 1.62 1x0uB1 ARG 513 HG2 -0.12 0.03 -0.47 -0.04 1.67 1.07 1x0uB1 ARG 513 HG3 -0.09 0.04 -0.06 -0.04 1.67 1.51 1x0uB1 ARG 513 HD2 -0.06 -0.09 0.03 -0.04 3.22 3.05 1x0uB1 ARG 513 HD3 -0.08 -0.10 0.09 -0.04 3.22 3.09 1x0uB1 TYR 514 H -0.13 0.11 0.09 -0.55 8.29 7.81 1x0uB1 TYR 514 HA -0.22 0.05 0.47 -0.75 4.56 4.11 1x0uB1 TYR 514 HB2 -0.06 -0.02 0.08 -0.04 3.06 3.01 1x0uB1 TYR 514 HB3 -0.02 0.09 0.02 -0.04 2.98 3.03 1x0uB1 TYR 514 HD2 0.05 0.03 0.04 -0.04 7.15 7.23 1x0uB1 TYR 514 HE2 0.10 -0.01 -0.01 -0.04 6.85 6.89 1x0uB1 PRO 515 HA -0.02 0.13 0.50 -0.51 4.44 4.55 1x0uB1 PRO 515 HB2 0.02 -0.02 0.00 -0.04 2.28 2.25 1x0uB1 PRO 515 HB3 0.02 0.04 0.12 -0.04 2.02 2.16 1x0uB1 PRO 515 HG2 0.08 -0.02 0.07 -0.04 2.03 2.13 1x0uB1 PRO 515 HG3 0.10 -0.01 0.08 -0.04 2.03 2.15 1x0uB1 PRO 515 HD2 0.28 0.02 0.23 -0.04 3.68 4.16 1x0uB1 PRO 515 HD3 0.09 0.16 0.22 -0.04 3.65 4.08 1x0uB1 LYS 516 H -0.01 0.41 0.19 -0.55 8.42 8.46 1x0uB1 LYS 516 HA -0.03 -0.03 0.40 -0.75 4.32 3.91 1x0uB1 LYS 516 HB2 -0.05 -0.03 0.07 -0.04 1.87 1.81 1x0uB1 LYS 516 HB3 0.00 0.22 -0.18 -0.04 1.79 1.78 1x0uB1 LYS 516 HG2 0.00 0.13 -0.32 -0.04 1.46 1.23 1x0uB1 LYS 516 HG3 0.00 -0.05 -0.52 -0.04 1.46 0.85 1x0uB1 LYS 516 HD2 0.06 -0.09 -0.40 -0.04 1.69 1.21 1x0uB1 LYS 516 HD3 0.02 0.05 -0.37 -0.04 1.68 1.34 1x0uB1 LYS 516 HE2 0.04 0.00 -0.26 -0.04 2.99 2.73 1x0uB1 LYS 516 HE3 0.03 0.18 -0.15 -0.04 2.99 3.01 1x0uB1 LYS 517 H -0.13 0.11 0.16 -0.55 8.42 8.01 1x0uB1 LYS 517 HA -0.02 0.07 0.52 -0.75 4.32 4.15 1x0uB1 LYS 517 HB2 -0.44 -0.00 0.14 -0.04 1.87 1.53 1x0uB1 LYS 517 HB3 -0.02 0.03 0.06 -0.04 1.79 1.83 1x0uB1 LYS 517 HG2 -0.04 0.01 0.05 -0.04 1.46 1.45 1x0uB1 LYS 517 HG3 -0.10 -0.04 0.09 -0.04 1.46 1.38 1x0uB1 LYS 517 HD2 -0.06 0.01 0.02 -0.04 1.69 1.62 1x0uB1 LYS 517 HD3 0.01 0.02 0.02 -0.04 1.68 1.69 1x0uB1 LYS 517 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 1x0uB1 LYS 517 HE3 -0.04 -0.01 0.01 -0.04 2.99 2.91 1x0uB1 HIS 518 H -0.29 0.18 0.04 -0.55 8.41 7.79 1x0uB1 HIS 518 HA 0.02 0.15 0.29 -0.75 4.63 4.34 1x0uB1 HIS 518 HB2 0.02 -0.06 0.11 -0.04 3.26 3.29 1x0uB1 HIS 518 HB3 0.01 0.24 0.04 -0.04 3.20 3.44 1x0uB1 HIS 518 HD2 -0.00 0.09 -0.29 -0.04 6.97 6.73 1x0uB1 HIS 518 HE1 -0.01 -0.07 -0.06 -0.04 7.75 7.57 1x0uB1 GLY 519 H 0.22 0.15 0.07 -0.55 8.43 8.32 1x0uB1 GLY 519 HA2 0.13 0.15 0.62 -0.51 4.01 4.39 1x0uB1 GLY 519 HA3 0.29 0.04 0.31 -0.51 4.01 4.14 1x0uB1 ASN 520 H 0.22 0.16 -0.03 -0.55 8.53 8.33 1x0uB1 ASN 520 HA 0.05 0.22 0.77 -0.75 4.76 5.04 1x0uB1 ASN 520 HB2 0.07 0.03 -0.16 -0.04 2.88 2.79 1x0uB1 ASN 520 HB3 0.07 -0.04 0.09 -0.04 2.79 2.87 1x0uB1 ASN 520 HD21 0.01 -0.05 -0.01 -0.04 7.03 6.93 1x0uB1 ASN 520 HD22 0.03 -0.02 0.01 -0.04 7.74 7.71 1x0uB1 ILE 521 H -0.27 0.12 -0.15 -0.55 8.25 7.40 1x0uB1 ILE 521 HA -0.54 0.04 0.33 -0.75 4.18 3.25 1x0uB1 ILE 521 HB -1.43 -0.02 0.04 -0.04 1.89 0.44 1x0uB1 ILE 521 HG12 -0.26 0.26 -0.11 -0.04 1.49 1.35 1x0uB1 ILE 521 HG13 -0.52 -0.07 0.09 -0.04 1.21 0.67 1x0uB1 ILE 521 HG23 -0.24 0.01 -0.14 -0.04 0.93 0.52 1x0uB1 ILE 521 HD13 -0.24 -0.00 0.00 -0.04 0.88 0.60 1x0uB1 PRO 522 HA -0.07 -0.01 0.48 -0.51 4.44 4.33 1x0uB1 PRO 522 HB2 -0.06 0.21 0.10 -0.04 2.28 2.49 1x0uB1 PRO 522 HB3 -0.06 -0.12 0.12 -0.04 2.02 1.92 1x0uB1 PRO 522 HG2 0.02 -0.02 0.03 -0.04 2.03 2.03 1x0uB1 PRO 522 HG3 0.01 0.02 0.07 -0.04 2.03 2.09 1x0uB1 PRO 522 HD2 -0.07 0.10 0.10 -0.04 3.68 3.77 1x0uB1 PRO 522 HD3 0.01 0.11 0.15 -0.04 3.65 3.88 1x0uB1 LEU 523 H -0.08 0.03 0.06 -0.55 8.37 7.83 1x0uB1 LEU 523 HA -0.08 0.32 0.71 -0.75 4.35 4.55 1x0uB1 LEU 523 HB2 -0.06 -0.06 0.05 -0.04 1.64 1.54 1x0uB1 LEU 523 HB3 -0.05 -0.01 0.02 -0.04 1.64 1.56 1x0uB1 LEU 523 HG -0.08 0.15 -0.17 -0.04 1.64 1.50 1x0uB1 LEU 523 HD13 -0.06 -0.02 -0.05 -0.04 0.93 0.76 1x0uB1 LEU 523 HD23 -0.08 0.05 -0.18 -0.04 0.89 0.64