============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 48 rings ring int. center anis. iso. PHE 5 1.000 18.580 53.574 26.572 -99.200 -91.000 TRP 8 1.040 23.571 47.354 16.358 -99.200 -91.000 TRP6 8 1.020 25.754 47.315 17.201 -99.200 -91.000 TYR 11 0.840 27.641 55.170 10.071 -99.200 -91.000 TRP 28 1.040 31.466 45.897 -7.585 -99.200 -91.000 TRP6 28 1.020 29.963 47.138 -8.925 -99.200 -91.000 TRP 29 1.040 31.498 37.237 -9.168 -99.200 -91.000 TRP6 29 1.020 30.500 35.195 -9.859 -99.200 -91.000 PHE 39 1.000 32.983 38.330 7.765 -99.200 -91.000 PHE 43 1.000 32.098 35.096 12.071 -99.200 -91.000 HIS 46 0.900 36.790 37.941 16.958 -99.200 -91.000 HIS 47 0.900 33.354 34.006 15.925 -99.200 -91.000 HIS 51 0.900 38.046 24.644 6.489 -99.200 -91.000 HIS 60 0.900 19.030 32.007 2.237 -99.200 -91.000 PHE 82 1.000 12.268 32.352 24.297 -99.200 -91.000 PHE 84 1.000 13.404 35.519 13.500 -99.200 -91.000 TYR 108 0.840 14.875 33.543 29.409 -99.200 -91.000 HIS 130 0.900 25.215 28.635 21.809 -99.200 -91.000 HIS 158 0.900 19.640 35.226 19.684 -99.200 -91.000 HIS 160 0.900 27.235 37.485 15.731 -99.200 -91.000 TRP 164 1.040 30.380 24.958 27.236 -99.200 -91.000 TRP6 164 1.020 28.641 25.404 28.766 -99.200 -91.000 PHE 178 1.000 28.731 32.729 14.665 -99.200 -91.000 PHE 180 1.000 27.946 37.793 10.131 -99.200 -91.000 PHE 196 1.000 31.380 24.306 7.471 -99.200 -91.000 TYR 204 0.840 35.174 25.334 3.630 -99.200 -91.000 PHE 208 1.000 32.857 27.672 -2.568 -99.200 -91.000 HIS 211 0.900 28.512 29.482 -1.082 -99.200 -91.000 TYR 222 0.840 28.133 27.381 -17.768 -99.200 -91.000 PHE 223 1.000 31.614 19.009 -17.053 -99.200 -91.000 HIS 224 0.900 26.000 24.224 -12.409 -99.200 -91.000 PHE 236 1.000 29.517 46.831 -3.613 -99.200 -91.000 TRP 259 1.040 23.406 40.556 32.065 -99.200 -91.000 TRP6 259 1.020 21.113 41.003 31.682 -99.200 -91.000 HIS 286 0.900 26.237 40.298 28.354 -99.200 -91.000 TYR 287 0.840 20.362 39.564 19.257 -99.200 -91.000 PHE 291 1.000 12.540 43.265 31.578 -99.200 -91.000 PHE 316 1.000 12.441 45.730 20.079 -99.200 -91.000 PHE 319 1.000 13.478 35.474 19.666 -99.200 -91.000 TYR 323 0.840 4.432 25.328 21.766 -99.200 -91.000 PHE 328 1.000 6.091 23.718 14.664 -99.200 -91.000 TRP 329 1.040 1.102 24.314 14.386 -99.200 -91.000 TRP6 329 1.020 1.166 22.049 15.015 -99.200 -91.000 TRP 357 1.040 13.567 41.129 22.595 -99.200 -91.000 TRP6 357 1.020 14.758 42.396 21.007 -99.200 -91.000 HIS 359 0.900 19.309 47.150 19.607 -99.200 -91.000 HIS 360 0.900 23.134 44.731 20.216 -99.200 -91.000 HIS 371 0.900 21.850 53.196 38.800 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b9iA1 LYS 5 HA -0.01 -0.07 0.16 -0.75 4.32 3.64 1b9iA1 ALA 6 H -0.01 0.01 0.09 -0.55 8.40 7.94 1b9iA1 ALA 6 HA -0.01 0.06 0.46 -0.75 4.34 4.09 1b9iA1 ALA 6 HB3 0.01 0.01 0.17 -0.04 1.41 1.56 1b9iA1 PRO 7 HA -0.18 0.02 0.50 -0.51 4.44 4.27 1b9iA1 PRO 7 HB2 -0.62 0.02 -0.01 -0.04 2.28 1.62 1b9iA1 PRO 7 HB3 -0.14 -0.05 0.17 -0.04 2.02 1.96 1b9iA1 PRO 7 HG2 0.14 0.05 -0.04 -0.04 2.03 2.14 1b9iA1 PRO 7 HG3 0.06 -0.03 -0.06 -0.04 2.03 1.96 1b9iA1 PRO 7 HD2 0.03 0.20 0.23 -0.04 3.68 4.10 1b9iA1 PRO 7 HD3 0.00 0.13 0.20 -0.04 3.65 3.93 1b9iA1 GLU 8 H -0.38 0.10 0.21 -0.55 8.60 7.98 1b9iA1 GLU 8 HA -0.34 0.27 0.98 -0.75 4.29 4.45 1b9iA1 GLU 8 HB2 -0.14 -0.06 0.07 -0.04 2.09 1.92 1b9iA1 GLU 8 HB3 -0.10 -0.00 -0.03 -0.04 1.99 1.81 1b9iA1 GLU 8 HG2 -0.04 -0.02 0.06 -0.04 2.34 2.31 1b9iA1 GLU 8 HG3 -0.08 0.19 -0.09 -0.04 2.34 2.31 1b9iA1 PHE 9 H 0.02 0.22 0.14 -0.55 8.34 8.16 1b9iA1 PHE 9 HA 0.02 0.13 0.86 -0.75 4.62 4.87 1b9iA1 PHE 9 HB2 -0.01 -0.00 -0.04 -0.04 3.15 3.06 1b9iA1 PHE 9 HB3 0.01 0.16 0.03 -0.04 3.06 3.23 1b9iA1 PHE 9 HD2 0.01 0.04 0.03 -0.04 7.28 7.32 1b9iA1 PHE 9 HE2 0.01 0.16 -0.08 -0.04 7.38 7.43 1b9iA1 PHE 9 HZ 0.01 0.00 -0.10 -0.04 7.32 7.18 1b9iA1 PRO 10 HA 0.09 -0.04 0.44 -0.51 4.44 4.41 1b9iA1 PRO 10 HB2 0.18 0.08 0.06 -0.04 2.28 2.56 1b9iA1 PRO 10 HB3 0.12 -0.04 0.11 -0.04 2.02 2.18 1b9iA1 PRO 10 HG2 0.12 0.13 -0.19 -0.04 2.03 2.05 1b9iA1 PRO 10 HG3 0.09 -0.03 0.02 -0.04 2.03 2.08 1b9iA1 PRO 10 HD2 0.20 0.54 0.22 -0.04 3.68 4.59 1b9iA1 PRO 10 HD3 0.17 0.05 0.24 -0.04 3.65 4.07 1b9iA1 ALA 11 H 0.09 0.02 0.15 -0.55 8.40 8.11 1b9iA1 ALA 11 HA 0.10 0.08 0.58 -0.75 4.34 4.35 1b9iA1 ALA 11 HB3 0.06 -0.01 0.10 -0.04 1.41 1.52 1b9iA1 TRP 12 H 0.17 0.26 0.15 -0.55 7.97 8.00 1b9iA1 TRP 12 HA 0.07 -0.03 0.11 -0.75 4.62 4.02 1b9iA1 TRP 12 HB2 -0.09 0.06 -0.10 -0.04 3.23 3.07 1b9iA1 TRP 12 HB3 -0.06 -0.05 -0.03 -0.04 3.23 3.05 1b9iA1 TRP 12 HD1 0.23 -0.01 -0.06 -0.04 7.22 7.34 1b9iA1 TRP 12 HE1 0.26 0.27 -0.24 -0.04 10.20 10.44 1b9iA1 TRP 12 HE3 0.14 0.23 0.03 -0.04 7.59 7.96 1b9iA1 TRP 12 HZ2 0.13 -0.03 -0.30 -0.04 7.44 7.20 1b9iA1 TRP 12 HZ3 0.13 -0.02 -0.02 -0.04 7.13 7.19 1b9iA1 TRP 12 HH2 0.09 0.06 0.02 -0.04 7.19 7.32 1b9iA1 PRO 13 HA -1.97 0.15 0.30 -0.51 4.44 2.40 1b9iA1 PRO 13 HB2 -0.43 0.06 -0.08 -0.04 2.28 1.79 1b9iA1 PRO 13 HB3 -0.71 0.07 0.06 -0.04 2.02 1.40 1b9iA1 PRO 13 HG2 -0.12 -0.02 -0.08 -0.04 2.03 1.77 1b9iA1 PRO 13 HG3 -0.13 -0.03 0.02 -0.04 2.03 1.84 1b9iA1 PRO 13 HD2 -0.00 0.07 0.20 -0.04 3.68 3.91 1b9iA1 PRO 13 HD3 0.04 0.13 0.26 -0.04 3.65 4.04 1b9iA1 GLN 14 H -0.82 0.21 0.12 -0.55 8.47 7.44 1b9iA1 GLN 14 HA -0.12 0.18 0.87 -0.75 4.36 4.53 1b9iA1 GLN 14 HB2 -0.22 -0.01 -0.01 -0.04 2.15 1.86 1b9iA1 GLN 14 HB3 -0.10 -0.03 -0.12 -0.04 2.02 1.73 1b9iA1 GLN 14 HG2 -0.01 -0.03 -0.09 -0.04 2.40 2.23 1b9iA1 GLN 14 HG3 0.05 0.08 -0.40 -0.04 2.39 2.09 1b9iA1 GLN 14 HE21 0.25 -0.03 -0.01 -0.04 6.97 7.14 1b9iA1 GLN 14 HE22 0.29 0.41 -0.03 -0.04 7.69 8.32 1b9iA1 TYR 15 H -0.43 0.35 0.22 -0.55 8.29 7.88 1b9iA1 TYR 15 HA -0.09 0.16 0.88 -0.75 4.56 4.75 1b9iA1 TYR 15 HB2 -0.07 -0.09 -0.04 -0.04 3.06 2.82 1b9iA1 TYR 15 HB3 -0.11 0.11 -0.32 -0.04 2.98 2.61 1b9iA1 TYR 15 HD2 -0.08 -0.03 -0.30 -0.04 7.15 6.71 1b9iA1 TYR 15 HE2 -0.04 0.04 -0.07 -0.04 6.85 6.73 1b9iA1 ASP 16 H 0.10 0.07 0.13 -0.55 8.40 8.15 1b9iA1 ASP 16 HA -0.03 0.25 0.70 -0.75 4.63 4.80 1b9iA1 ASP 16 HB2 -0.02 -0.01 0.22 -0.04 2.71 2.86 1b9iA1 ASP 16 HB3 -0.07 0.25 -0.17 -0.04 2.70 2.66 1b9iA1 ASP 17 H 0.02 0.27 0.18 -0.55 8.40 8.32 1b9iA1 ASP 17 HA 0.04 0.06 0.10 -0.75 4.63 4.08 1b9iA1 ASP 17 HB2 0.02 0.04 0.11 -0.04 2.71 2.84 1b9iA1 ASP 17 HB3 0.02 0.03 0.02 -0.04 2.70 2.73 1b9iA1 ALA 18 H 0.02 0.09 -0.17 -0.55 8.40 7.80 1b9iA1 ALA 18 HA 0.02 0.10 0.60 -0.75 4.34 4.31 1b9iA1 ALA 18 HB3 0.02 0.03 0.06 -0.04 1.41 1.47 1b9iA1 GLU 19 H 0.04 0.15 -0.11 -0.55 8.60 8.14 1b9iA1 GLU 19 HA -0.01 0.10 0.46 -0.75 4.29 4.09 1b9iA1 GLU 19 HB2 0.06 0.05 0.09 -0.04 2.09 2.25 1b9iA1 GLU 19 HB3 -0.05 0.02 -0.13 -0.04 1.99 1.79 1b9iA1 GLU 19 HG2 -0.03 0.08 0.03 -0.04 2.34 2.37 1b9iA1 GLU 19 HG3 -0.03 0.03 0.09 -0.04 2.34 2.39 1b9iA1 ARG 20 H 0.04 0.33 -0.04 -0.55 8.46 8.23 1b9iA1 ARG 20 HA -0.01 0.05 0.58 -0.75 4.34 4.20 1b9iA1 ARG 20 HB2 0.03 -0.03 0.16 -0.04 1.90 2.02 1b9iA1 ARG 20 HB3 0.02 0.04 -0.01 -0.04 1.80 1.80 1b9iA1 ARG 20 HG2 0.00 0.02 0.02 -0.04 1.67 1.68 1b9iA1 ARG 20 HG3 0.06 0.02 -0.03 -0.04 1.67 1.69 1b9iA1 ARG 20 HD2 0.06 -0.08 -0.11 -0.04 3.22 3.05 1b9iA1 ARG 20 HD3 0.03 0.03 -0.03 -0.04 3.22 3.21 1b9iA1 ASN 21 H 0.02 0.65 0.00 -0.55 8.53 8.65 1b9iA1 ASN 21 HA 0.02 0.01 0.38 -0.75 4.76 4.42 1b9iA1 ASN 21 HB2 0.02 0.09 0.10 -0.04 2.88 3.05 1b9iA1 ASN 21 HB3 0.02 -0.03 0.03 -0.04 2.79 2.78 1b9iA1 ASN 21 HD21 0.02 -0.06 -0.02 -0.04 7.03 6.93 1b9iA1 ASN 21 HD22 0.02 -0.01 -0.04 -0.04 7.74 7.67 1b9iA1 GLY 22 H 0.01 0.42 -0.36 -0.55 8.43 7.95 1b9iA1 GLY 22 HA2 0.02 -0.01 0.42 -0.51 4.01 3.93 1b9iA1 GLY 22 HA3 0.00 0.11 0.30 -0.51 4.01 3.91 1b9iA1 LEU 23 H 0.00 0.62 -0.11 -0.55 8.37 8.33 1b9iA1 LEU 23 HA 0.09 -0.05 0.42 -0.75 4.35 4.06 1b9iA1 LEU 23 HB2 -0.02 0.24 0.23 -0.04 1.64 2.05 1b9iA1 LEU 23 HB3 -0.02 -0.02 -0.07 -0.04 1.64 1.49 1b9iA1 LEU 23 HG -0.09 -0.03 0.01 -0.04 1.64 1.49 1b9iA1 LEU 23 HD13 0.02 -0.04 0.00 -0.04 0.93 0.88 1b9iA1 LEU 23 HD23 -0.09 0.03 -0.04 -0.04 0.89 0.75 1b9iA1 VAL 24 H 0.02 0.48 -0.08 -0.55 8.24 8.11 1b9iA1 VAL 24 HA 0.05 0.02 0.64 -0.75 4.13 4.08 1b9iA1 VAL 24 HB 0.03 0.09 0.14 -0.04 2.12 2.34 1b9iA1 VAL 24 HG13 0.04 -0.01 -0.10 -0.04 0.97 0.86 1b9iA1 VAL 24 HG23 0.01 0.03 0.03 -0.04 0.95 0.98 1b9iA1 ARG 25 H 0.04 0.73 -0.05 -0.55 8.46 8.62 1b9iA1 ARG 25 HA 0.05 0.01 0.39 -0.75 4.34 4.03 1b9iA1 ARG 25 HB2 0.03 0.07 0.16 -0.04 1.90 2.11 1b9iA1 ARG 25 HB3 0.03 0.08 0.23 -0.04 1.80 2.10 1b9iA1 ARG 25 HG2 0.03 -0.06 -0.07 -0.04 1.67 1.53 1b9iA1 ARG 25 HG3 0.03 -0.00 0.06 -0.04 1.67 1.72 1b9iA1 ARG 25 HD2 0.03 -0.02 -0.01 -0.04 3.22 3.18 1b9iA1 ARG 25 HD3 0.03 0.01 -0.00 -0.04 3.22 3.22 1b9iA1 ALA 26 H 0.03 0.61 -0.11 -0.55 8.40 8.38 1b9iA1 ALA 26 HA -0.01 -0.05 0.18 -0.75 4.34 3.71 1b9iA1 ALA 26 HB3 -0.17 -0.02 -0.06 -0.04 1.41 1.12 1b9iA1 LEU 27 H 0.12 0.61 -0.06 -0.55 8.37 8.49 1b9iA1 LEU 27 HA 0.13 -0.05 0.54 -0.75 4.35 4.22 1b9iA1 LEU 27 HB2 0.15 0.06 0.20 -0.04 1.64 2.01 1b9iA1 LEU 27 HB3 0.13 0.09 0.17 -0.04 1.64 1.99 1b9iA1 LEU 27 HG 0.27 0.00 -0.14 -0.04 1.64 1.73 1b9iA1 LEU 27 HD13 -0.16 -0.02 0.04 -0.04 0.93 0.75 1b9iA1 LEU 27 HD23 0.04 -0.01 -0.01 -0.04 0.89 0.87 1b9iA1 GLU 28 H 0.13 0.72 -0.09 -0.55 8.60 8.82 1b9iA1 GLU 28 HA 0.17 0.05 0.36 -0.75 4.29 4.11 1b9iA1 GLU 28 HB2 0.08 0.09 0.09 -0.04 2.09 2.31 1b9iA1 GLU 28 HB3 0.08 -0.04 0.11 -0.04 1.99 2.10 1b9iA1 GLU 28 HG2 0.11 -0.02 -0.02 -0.04 2.34 2.36 1b9iA1 GLU 28 HG3 0.10 0.05 0.05 -0.04 2.34 2.50 1b9iA1 GLN 29 H 0.15 0.34 -0.37 -0.55 8.47 8.04 1b9iA1 GLN 29 HA 0.06 0.03 0.49 -0.75 4.36 4.19 1b9iA1 GLN 29 HB2 0.15 0.19 0.14 -0.04 2.15 2.59 1b9iA1 GLN 29 HB3 0.07 -0.04 0.17 -0.04 2.02 2.18 1b9iA1 GLN 29 HG2 0.05 -0.04 0.10 -0.04 2.40 2.47 1b9iA1 GLN 29 HG3 0.07 0.38 0.20 -0.04 2.39 3.00 1b9iA1 GLN 29 HE21 0.03 -0.34 0.12 -0.04 6.97 6.75 1b9iA1 GLN 29 HE22 0.06 0.42 0.22 -0.04 7.69 8.34 1b9iA1 GLY 30 H 0.25 0.40 -0.31 -0.55 8.43 8.22 1b9iA1 GLY 30 HA2 0.03 0.04 0.30 -0.51 4.01 3.86 1b9iA1 GLY 30 HA3 -0.03 0.04 0.34 -0.51 4.01 3.85 1b9iA1 GLN 31 H 0.03 0.19 -0.56 -0.55 8.47 7.58 1b9iA1 GLN 31 HA -0.26 0.11 0.72 -0.75 4.36 4.18 1b9iA1 GLN 31 HB2 0.06 0.08 -0.18 -0.04 2.15 2.06 1b9iA1 GLN 31 HB3 0.15 -0.20 -0.03 -0.04 2.02 1.90 1b9iA1 GLN 31 HG2 -0.02 0.15 -0.27 -0.04 2.40 2.22 1b9iA1 GLN 31 HG3 0.04 0.06 0.00 -0.04 2.39 2.45 1b9iA1 GLN 31 HE21 -0.09 -0.07 0.05 -0.04 6.97 6.81 1b9iA1 GLN 31 HE22 -0.06 0.02 -0.05 -0.04 7.69 7.55 1b9iA1 TRP 32 H 0.03 0.15 0.09 -0.55 7.97 7.70 1b9iA1 TRP 32 HA -0.18 0.24 0.96 -0.75 4.62 4.88 1b9iA1 TRP 32 HB2 0.04 0.05 0.02 -0.04 3.23 3.30 1b9iA1 TRP 32 HB3 -0.17 -0.13 0.15 -0.04 3.23 3.03 1b9iA1 TRP 32 HD1 -0.21 0.27 -0.34 -0.04 7.22 6.90 1b9iA1 TRP 32 HE1 0.07 0.45 0.15 -0.04 10.20 10.83 1b9iA1 TRP 32 HE3 0.17 -0.05 -0.02 -0.04 7.59 7.65 1b9iA1 TRP 32 HZ2 0.11 0.06 0.01 -0.04 7.44 7.58 1b9iA1 TRP 32 HZ3 0.07 0.00 -0.01 -0.04 7.13 7.15 1b9iA1 TRP 32 HH2 0.07 0.01 -0.00 -0.04 7.19 7.22 1b9iA1 TRP 33 H 0.59 0.13 0.05 -0.55 7.97 8.20 1b9iA1 TRP 33 HA 0.07 0.19 0.98 -0.75 4.62 5.11 1b9iA1 TRP 33 HB2 0.04 0.01 0.14 -0.04 3.23 3.38 1b9iA1 TRP 33 HB3 0.06 0.08 0.04 -0.04 3.23 3.38 1b9iA1 TRP 33 HD1 -0.00 -0.12 0.06 -0.04 7.22 7.12 1b9iA1 TRP 33 HE1 -0.01 0.14 -0.05 -0.04 10.20 10.23 1b9iA1 TRP 33 HE3 0.02 -0.02 0.01 -0.04 7.59 7.55 1b9iA1 TRP 33 HZ2 0.01 0.09 -0.02 -0.04 7.44 7.47 1b9iA1 TRP 33 HZ3 0.01 0.06 -0.01 -0.04 7.13 7.15 1b9iA1 TRP 33 HH2 0.02 0.09 -0.01 -0.04 7.19 7.25 1b9iA1 ARG 34 H 0.11 0.26 0.12 -0.55 8.46 8.40 1b9iA1 ARG 34 HA -0.00 -0.05 0.25 -0.75 4.34 3.78 1b9iA1 ARG 34 HB2 0.03 0.01 0.03 -0.04 1.90 1.93 1b9iA1 ARG 34 HB3 0.06 0.06 0.10 -0.04 1.80 1.98 1b9iA1 ARG 34 HG2 -0.09 -0.08 0.08 -0.04 1.67 1.54 1b9iA1 ARG 34 HG3 -0.15 0.12 -0.18 -0.04 1.67 1.42 1b9iA1 ARG 34 HD2 0.14 -0.04 0.04 -0.04 3.22 3.32 1b9iA1 ARG 34 HD3 0.04 0.07 -0.00 -0.04 3.22 3.28 1b9iA1 MET 35 H -1.14 0.02 -0.22 -0.55 8.47 6.58 1b9iA1 MET 35 HA -0.36 0.14 0.47 -0.75 4.52 4.02 1b9iA1 MET 35 HB2 -1.76 -0.03 0.04 -0.04 2.15 0.35 1b9iA1 MET 35 HB3 -0.58 0.13 0.13 -0.04 2.03 1.67 1b9iA1 MET 35 HG2 -1.35 -0.23 0.06 -0.04 2.63 1.07 1b9iA1 MET 35 HG3 -1.70 0.07 0.03 -0.04 2.56 0.93 1b9iA1 MET 35 HE3 -0.14 -0.00 -0.00 -0.04 2.10 1.91 1b9iA1 GLY 36 H -0.20 0.15 -0.29 -0.55 8.43 7.53 1b9iA1 GLY 36 HA2 0.00 0.25 0.87 -0.51 4.01 4.63 1b9iA1 GLY 36 HA3 0.13 -0.09 0.18 -0.51 4.01 3.72 1b9iA1 GLY 37 H 0.02 0.15 -0.03 -0.55 8.43 8.02 1b9iA1 GLY 37 HA2 0.04 0.29 0.88 -0.51 4.01 4.71 1b9iA1 GLY 37 HA3 0.05 -0.09 0.34 -0.51 4.01 3.80 1b9iA1 ASP 38 H 0.03 0.09 0.17 -0.55 8.40 8.14 1b9iA1 ASP 38 HA 0.03 0.23 0.80 -0.75 4.63 4.93 1b9iA1 ASP 38 HB2 0.03 0.02 -0.01 -0.04 2.71 2.70 1b9iA1 ASP 38 HB3 0.03 0.00 0.03 -0.04 2.70 2.72 1b9iA1 GLU 39 H 0.03 0.08 0.09 -0.55 8.60 8.26 1b9iA1 GLU 39 HA 0.05 0.15 0.51 -0.75 4.29 4.25 1b9iA1 GLU 39 HB2 -0.00 -0.07 0.14 -0.04 2.09 2.12 1b9iA1 GLU 39 HB3 0.00 0.01 -0.08 -0.04 1.99 1.88 1b9iA1 GLU 39 HG2 0.01 -0.02 0.05 -0.04 2.34 2.33 1b9iA1 GLU 39 HG3 -0.02 0.11 0.05 -0.04 2.34 2.44 1b9iA1 VAL 40 H 0.05 0.11 -0.12 -0.55 8.24 7.73 1b9iA1 VAL 40 HA 0.14 0.07 0.48 -0.75 4.13 4.06 1b9iA1 VAL 40 HB 0.08 0.01 -0.00 -0.04 2.12 2.17 1b9iA1 VAL 40 HG13 0.14 0.02 -0.12 -0.04 0.97 0.97 1b9iA1 VAL 40 HG23 0.07 0.04 -0.16 -0.04 0.95 0.85 1b9iA1 ASN 41 H 0.07 0.09 -0.35 -0.55 8.53 7.79 1b9iA1 ASN 41 HA 0.10 0.07 0.34 -0.75 4.76 4.51 1b9iA1 ASN 41 HB2 0.04 0.03 0.05 -0.04 2.88 2.96 1b9iA1 ASN 41 HB3 0.05 0.04 -0.07 -0.04 2.79 2.76 1b9iA1 ASN 41 HD21 -0.00 0.14 0.05 -0.04 7.03 7.17 1b9iA1 ASN 41 HD22 0.01 0.02 0.10 -0.04 7.74 7.83 1b9iA1 SER 42 H 0.07 0.59 -0.13 -0.55 8.46 8.45 1b9iA1 SER 42 HA 0.05 0.05 0.53 -0.75 4.49 4.37 1b9iA1 SER 42 HB2 0.08 0.07 0.23 -0.04 3.95 4.28 1b9iA1 SER 42 HB3 0.07 -0.03 0.01 -0.04 3.93 3.94 1b9iA1 PHE 43 H 0.20 0.64 -0.05 -0.55 8.34 8.57 1b9iA1 PHE 43 HA 0.03 -0.01 0.31 -0.75 4.62 4.20 1b9iA1 PHE 43 HB2 -0.02 0.05 0.09 -0.04 3.15 3.22 1b9iA1 PHE 43 HB3 -0.01 0.03 0.16 -0.04 3.06 3.20 1b9iA1 PHE 43 HD2 -0.04 0.01 -0.12 -0.04 7.28 7.08 1b9iA1 PHE 43 HE2 -0.21 0.05 -0.18 -0.04 7.38 7.00 1b9iA1 PHE 43 HZ -0.94 0.00 -0.19 -0.04 7.32 6.15 1b9iA1 GLU 44 H 0.12 0.60 -0.28 -0.55 8.60 8.50 1b9iA1 GLU 44 HA -0.12 -0.08 0.22 -0.75 4.29 3.55 1b9iA1 GLU 44 HB2 0.09 0.16 0.16 -0.04 2.09 2.46 1b9iA1 GLU 44 HB3 0.09 0.08 0.03 -0.04 1.99 2.15 1b9iA1 GLU 44 HG2 0.14 -0.23 -0.07 -0.04 2.34 2.14 1b9iA1 GLU 44 HG3 0.19 0.18 0.08 -0.04 2.34 2.74 1b9iA1 ARG 45 H 0.02 0.41 -0.18 -0.55 8.46 8.16 1b9iA1 ARG 45 HA 0.00 0.01 0.46 -0.75 4.34 4.06 1b9iA1 ARG 45 HB2 0.02 0.11 0.22 -0.04 1.90 2.21 1b9iA1 ARG 45 HB3 0.01 -0.02 -0.00 -0.04 1.80 1.75 1b9iA1 ARG 45 HG2 0.01 -0.00 0.05 -0.04 1.67 1.69 1b9iA1 ARG 45 HG3 0.02 -0.06 0.04 -0.04 1.67 1.64 1b9iA1 ARG 45 HD2 0.03 0.09 0.02 -0.04 3.22 3.32 1b9iA1 ARG 45 HD3 0.02 -0.02 0.02 -0.04 3.22 3.19 1b9iA1 GLU 46 H -0.02 0.65 -0.03 -0.55 8.60 8.65 1b9iA1 GLU 46 HA 0.01 0.03 0.43 -0.75 4.29 4.00 1b9iA1 GLU 46 HB2 -0.01 0.07 0.12 -0.04 2.09 2.22 1b9iA1 GLU 46 HB3 0.05 -0.03 -0.05 -0.04 1.99 1.92 1b9iA1 GLU 46 HG2 0.05 -0.01 0.01 -0.04 2.34 2.34 1b9iA1 GLU 46 HG3 0.03 0.02 0.02 -0.04 2.34 2.37 1b9iA1 PHE 47 H -0.25 0.76 -0.11 -0.55 8.34 8.19 1b9iA1 PHE 47 HA -0.15 0.03 0.37 -0.75 4.62 4.12 1b9iA1 PHE 47 HB2 -1.28 0.04 -0.03 -0.04 3.15 1.84 1b9iA1 PHE 47 HB3 -0.38 0.03 -0.07 -0.04 3.06 2.60 1b9iA1 PHE 47 HD2 -0.11 0.03 -0.21 -0.04 7.28 6.94 1b9iA1 PHE 47 HE2 -0.29 -0.00 -0.20 -0.04 7.38 6.85 1b9iA1 PHE 47 HZ -1.96 -0.04 -0.17 -0.04 7.32 5.11 1b9iA1 ALA 48 H 0.04 0.67 -0.08 -0.55 8.40 8.48 1b9iA1 ALA 48 HA 0.04 -0.04 0.32 -0.75 4.34 3.90 1b9iA1 ALA 48 HB3 0.02 0.03 -0.20 -0.04 1.41 1.23 1b9iA1 ALA 49 H -0.01 0.58 -0.20 -0.55 8.40 8.22 1b9iA1 ALA 49 HA -0.04 0.07 0.44 -0.75 4.34 4.06 1b9iA1 ALA 49 HB3 -0.02 0.02 0.10 -0.04 1.41 1.47 1b9iA1 HIS 50 H 0.02 0.55 -0.16 -0.55 8.41 8.28 1b9iA1 HIS 50 HA -0.16 0.01 0.26 -0.75 4.63 3.99 1b9iA1 HIS 50 HB2 -0.13 0.14 0.17 -0.04 3.26 3.41 1b9iA1 HIS 50 HB3 -0.34 0.04 0.08 -0.04 3.20 2.93 1b9iA1 HIS 50 HD2 -0.69 -0.07 -0.09 -0.04 6.97 6.07 1b9iA1 HIS 50 HE1 -0.02 -0.04 0.06 -0.04 7.75 7.71 1b9iA1 HIS 51 H -0.04 0.30 -0.58 -0.55 8.41 7.55 1b9iA1 HIS 51 HA -0.06 0.08 0.68 -0.75 4.63 4.58 1b9iA1 HIS 51 HB2 -0.24 0.11 0.02 -0.04 3.26 3.11 1b9iA1 HIS 51 HB3 -0.05 -0.21 0.09 -0.04 3.20 2.99 1b9iA1 HIS 51 HD2 0.07 -0.06 0.07 -0.04 6.97 7.00 1b9iA1 HIS 51 HE1 -0.78 0.02 -0.07 -0.04 7.75 6.88 1b9iA1 GLY 52 H -0.07 0.74 -0.19 -0.55 8.43 8.37 1b9iA1 GLY 52 HA2 -0.04 0.05 0.30 -0.51 4.01 3.81 1b9iA1 GLY 52 HA3 -0.02 -0.08 0.29 -0.51 4.01 3.69 1b9iA1 ALA 53 H 0.01 0.61 -0.19 -0.55 8.40 8.29 1b9iA1 ALA 53 HA 0.02 0.19 0.57 -0.75 4.34 4.35 1b9iA1 ALA 53 HB3 0.07 -0.03 -0.01 -0.04 1.41 1.39 1b9iA1 ALA 54 H -0.04 0.16 0.25 -0.55 8.40 8.21 1b9iA1 ALA 54 HA -0.21 0.09 0.60 -0.75 4.34 4.07 1b9iA1 ALA 54 HB3 -0.32 -0.03 -0.22 -0.04 1.41 0.80 1b9iA1 HIS 55 H -0.01 0.42 0.12 -0.55 8.41 8.40 1b9iA1 HIS 55 HA -0.16 0.26 0.58 -0.75 4.63 4.55 1b9iA1 HIS 55 HB2 -0.38 -0.08 -0.17 -0.04 3.26 2.60 1b9iA1 HIS 55 HB3 -1.04 0.05 -0.08 -0.04 3.20 2.09 1b9iA1 HIS 55 HD2 -0.16 -0.05 -0.26 -0.04 6.97 6.46 1b9iA1 HIS 55 HE1 -0.12 0.01 -0.04 -0.04 7.75 7.55 1b9iA1 ALA 56 H 0.07 0.25 0.09 -0.55 8.40 8.26 1b9iA1 ALA 56 HA 0.29 0.25 1.05 -0.75 4.34 5.17 1b9iA1 ALA 56 HB3 0.17 0.01 -0.04 -0.04 1.41 1.51 1b9iA1 LEU 57 H 0.29 0.74 0.19 -0.55 8.37 9.06 1b9iA1 LEU 57 HA 0.21 0.17 0.91 -0.75 4.35 4.88 1b9iA1 LEU 57 HB2 0.42 0.03 -0.16 -0.04 1.64 1.89 1b9iA1 LEU 57 HB3 0.37 -0.03 0.11 -0.04 1.64 2.05 1b9iA1 LEU 57 HG -0.11 -0.02 -0.27 -0.04 1.64 1.20 1b9iA1 LEU 57 HD13 -0.40 0.00 -0.02 -0.04 0.93 0.47 1b9iA1 LEU 57 HD23 -0.12 0.01 -0.24 -0.04 0.89 0.51 1b9iA1 ALA 58 H 0.16 0.14 0.04 -0.55 8.40 8.19 1b9iA1 ALA 58 HA 0.20 0.15 0.79 -0.75 4.34 4.73 1b9iA1 ALA 58 HB3 0.26 -0.01 0.07 -0.04 1.41 1.69 1b9iA1 VAL 59 H 0.16 0.49 0.11 -0.55 8.24 8.45 1b9iA1 VAL 59 HA 0.17 0.33 0.75 -0.75 4.13 4.63 1b9iA1 VAL 59 HB 0.16 -0.08 0.08 -0.04 2.12 2.24 1b9iA1 VAL 59 HG13 0.08 0.05 -0.37 -0.04 0.97 0.69 1b9iA1 VAL 59 HG23 0.09 -0.05 -0.34 -0.04 0.95 0.60 1b9iA1 THR 60 H 0.17 0.41 0.04 -0.55 8.28 8.36 1b9iA1 THR 60 HA 0.12 0.05 0.27 -0.75 4.39 4.08 1b9iA1 THR 60 HB 0.18 -0.02 -0.04 -0.04 4.32 4.40 1b9iA1 THR 60 HG23 0.12 0.03 -0.17 -0.04 1.22 1.15 1b9iA1 ASN 61 H 0.10 0.20 -0.17 -0.55 8.53 8.12 1b9iA1 ASN 61 HA 0.02 0.10 0.12 -0.75 4.76 4.25 1b9iA1 ASN 61 HB2 -0.07 -0.15 0.15 -0.04 2.88 2.77 1b9iA1 ASN 61 HB3 -0.02 0.23 -0.06 -0.04 2.79 2.90 1b9iA1 ASN 61 HD21 -0.54 0.10 -0.10 -0.04 7.03 6.44 1b9iA1 ASN 61 HD22 -0.06 0.13 -0.17 -0.04 7.74 7.60 1b9iA1 GLY 62 H -0.08 0.18 0.19 -0.55 8.43 8.17 1b9iA1 GLY 62 HA2 -0.11 0.27 0.41 -0.51 4.01 4.07 1b9iA1 GLY 62 HA3 -0.13 0.02 0.27 -0.51 4.01 3.66 1b9iA1 THR 63 H -0.12 0.08 -0.20 -0.55 8.28 7.49 1b9iA1 THR 63 HA -0.06 0.11 0.31 -0.75 4.39 3.99 1b9iA1 THR 63 HB -0.23 -0.00 0.01 -0.04 4.32 4.05 1b9iA1 THR 63 HG23 -0.05 0.04 -0.11 -0.04 1.22 1.07 1b9iA1 HIS 64 H -0.22 0.01 -0.31 -0.55 8.41 7.35 1b9iA1 HIS 64 HA -0.00 0.16 0.35 -0.75 4.63 4.39 1b9iA1 HIS 64 HB2 0.03 -0.13 0.00 -0.04 3.26 3.12 1b9iA1 HIS 64 HB3 0.03 0.08 -0.06 -0.04 3.20 3.20 1b9iA1 HIS 64 HD2 0.00 0.07 -0.15 -0.04 6.97 6.85 1b9iA1 HIS 64 HE1 0.02 0.04 -0.03 -0.04 7.75 7.74 1b9iA1 ALA 65 H 0.02 0.34 -0.25 -0.55 8.40 7.96 1b9iA1 ALA 65 HA 0.04 0.06 0.39 -0.75 4.34 4.08 1b9iA1 ALA 65 HB3 -0.03 0.04 0.05 -0.04 1.41 1.43 1b9iA1 LEU 66 H -0.05 0.43 -0.28 -0.55 8.37 7.93 1b9iA1 LEU 66 HA -0.08 0.02 0.21 -0.75 4.35 3.74 1b9iA1 LEU 66 HB2 -0.06 0.07 0.05 -0.04 1.64 1.66 1b9iA1 LEU 66 HB3 -0.08 0.05 -0.13 -0.04 1.64 1.45 1b9iA1 LEU 66 HG -0.13 -0.04 -0.03 -0.04 1.64 1.40 1b9iA1 LEU 66 HD13 -0.11 -0.02 -0.22 -0.04 0.93 0.54 1b9iA1 LEU 66 HD23 -0.16 0.00 -0.10 -0.04 0.89 0.59 1b9iA1 GLU 67 H 0.02 0.47 -0.08 -0.55 8.60 8.46 1b9iA1 GLU 67 HA 0.00 0.10 0.31 -0.75 4.29 3.94 1b9iA1 GLU 67 HB2 0.08 -0.01 0.00 -0.04 2.09 2.13 1b9iA1 GLU 67 HB3 0.03 0.06 -0.07 -0.04 1.99 1.97 1b9iA1 GLU 67 HG2 0.03 0.04 -0.01 -0.04 2.34 2.36 1b9iA1 GLU 67 HG3 0.07 0.18 -0.02 -0.04 2.34 2.54 1b9iA1 LEU 68 H 0.05 0.66 -0.23 -0.55 8.37 8.31 1b9iA1 LEU 68 HA 0.04 0.07 0.49 -0.75 4.35 4.19 1b9iA1 LEU 68 HB2 0.07 -0.02 0.02 -0.04 1.64 1.67 1b9iA1 LEU 68 HB3 0.06 0.04 0.10 -0.04 1.64 1.80 1b9iA1 LEU 68 HG 0.11 -0.01 -0.25 -0.04 1.64 1.45 1b9iA1 LEU 68 HD13 0.07 0.03 -0.07 -0.04 0.93 0.92 1b9iA1 LEU 68 HD23 0.08 -0.03 -0.14 -0.04 0.89 0.76 1b9iA1 ALA 69 H -0.00 0.63 -0.07 -0.55 8.40 8.41 1b9iA1 ALA 69 HA 0.02 -0.01 0.35 -0.75 4.34 3.95 1b9iA1 ALA 69 HB3 -0.09 -0.01 -0.00 -0.04 1.41 1.26 1b9iA1 LEU 70 H -0.03 0.67 -0.17 -0.55 8.37 8.29 1b9iA1 LEU 70 HA -0.02 0.02 0.18 -0.75 4.35 3.76 1b9iA1 LEU 70 HB2 -0.02 0.08 -0.05 -0.04 1.64 1.61 1b9iA1 LEU 70 HB3 -0.02 -0.02 -0.21 -0.04 1.64 1.35 1b9iA1 LEU 70 HG -0.05 0.08 -0.06 -0.04 1.64 1.57 1b9iA1 LEU 70 HD13 -0.05 -0.02 -0.32 -0.04 0.93 0.50 1b9iA1 LEU 70 HD23 -0.05 -0.01 -0.16 -0.04 0.89 0.63 1b9iA1 GLN 71 H 0.01 0.50 -0.22 -0.55 8.47 8.21 1b9iA1 GLN 71 HA 0.00 0.17 0.59 -0.75 4.36 4.37 1b9iA1 GLN 71 HB2 0.01 0.04 0.11 -0.04 2.15 2.27 1b9iA1 GLN 71 HB3 0.02 -0.03 0.08 -0.04 2.02 2.05 1b9iA1 GLN 71 HG2 0.02 -0.04 -0.17 -0.04 2.40 2.16 1b9iA1 GLN 71 HG3 0.01 0.12 0.06 -0.04 2.39 2.53 1b9iA1 GLN 71 HE21 0.00 -0.08 -0.10 -0.04 6.97 6.75 1b9iA1 GLN 71 HE22 0.00 0.05 -0.04 -0.04 7.69 7.66 1b9iA1 VAL 72 H 0.05 0.62 -0.06 -0.55 8.24 8.29 1b9iA1 VAL 72 HA 0.04 0.06 0.44 -0.75 4.13 3.92 1b9iA1 VAL 72 HB 0.08 -0.09 0.14 -0.04 2.12 2.21 1b9iA1 VAL 72 HG13 0.09 0.03 -0.07 -0.04 0.97 0.98 1b9iA1 VAL 72 HG23 0.17 0.02 -0.12 -0.04 0.95 0.98 1b9iA1 MET 73 H 0.02 0.38 -0.40 -0.55 8.47 7.93 1b9iA1 MET 73 HA 0.03 0.06 0.68 -0.75 4.52 4.54 1b9iA1 MET 73 HB2 -0.01 0.00 0.03 -0.04 2.15 2.14 1b9iA1 MET 73 HB3 -0.00 0.03 0.13 -0.04 2.03 2.15 1b9iA1 MET 73 HG2 0.02 -0.04 -0.02 -0.04 2.63 2.55 1b9iA1 MET 73 HG3 0.03 0.03 -0.08 -0.04 2.56 2.49 1b9iA1 MET 73 HE3 -0.03 0.06 -0.19 -0.04 2.10 1.90 1b9iA1 GLY 74 H 0.02 0.30 -0.62 -0.55 8.43 7.58 1b9iA1 GLY 74 HA2 0.01 0.00 0.24 -0.51 4.01 3.75 1b9iA1 GLY 74 HA3 0.00 0.02 0.43 -0.51 4.01 3.95 1b9iA1 VAL 75 H -0.00 0.61 0.01 -0.55 8.24 8.31 1b9iA1 VAL 75 HA -0.01 0.05 0.41 -0.75 4.13 3.82 1b9iA1 VAL 75 HB -0.02 -0.06 -0.27 -0.04 2.12 1.74 1b9iA1 VAL 75 HG13 -0.03 -0.04 -0.24 -0.04 0.97 0.63 1b9iA1 VAL 75 HG23 -0.02 -0.00 -0.18 -0.04 0.95 0.71 1b9iA1 GLY 76 H -0.02 0.18 0.12 -0.55 8.43 8.17 1b9iA1 GLY 76 HA2 -0.02 0.20 0.17 -0.51 4.01 3.86 1b9iA1 GLY 76 HA3 -0.01 0.08 0.38 -0.51 4.01 3.95 1b9iA1 PRO 77 HA -0.02 0.35 0.56 -0.51 4.44 4.82 1b9iA1 PRO 77 HB2 -0.01 -0.04 0.08 -0.04 2.28 2.26 1b9iA1 PRO 77 HB3 -0.02 0.01 0.19 -0.04 2.02 2.16 1b9iA1 PRO 77 HG2 -0.01 -0.05 0.12 -0.04 2.03 2.06 1b9iA1 PRO 77 HG3 -0.02 0.05 0.17 -0.04 2.03 2.19 1b9iA1 PRO 77 HD2 -0.01 0.05 0.22 -0.04 3.68 3.90 1b9iA1 PRO 77 HD3 -0.01 0.51 0.28 -0.04 3.65 4.38 1b9iA1 GLY 78 H -0.02 0.17 0.25 -0.55 8.43 8.29 1b9iA1 GLY 78 HA2 -0.01 -0.06 0.35 -0.51 4.01 3.78 1b9iA1 GLY 78 HA3 -0.01 0.15 0.59 -0.51 4.01 4.22 1b9iA1 THR 79 H -0.02 0.52 -0.04 -0.55 8.28 8.20 1b9iA1 THR 79 HA -0.01 0.31 1.10 -0.75 4.39 5.02 1b9iA1 THR 79 HB -0.02 -0.01 0.19 -0.04 4.32 4.44 1b9iA1 THR 79 HG23 -0.01 0.07 -0.06 -0.04 1.22 1.17 1b9iA1 GLU 80 H -0.02 0.57 0.21 -0.55 8.60 8.82 1b9iA1 GLU 80 HA -0.03 0.30 0.98 -0.75 4.29 4.78 1b9iA1 GLU 80 HB2 -0.02 -0.07 -0.31 -0.04 2.09 1.66 1b9iA1 GLU 80 HB3 -0.02 -0.01 -0.18 -0.04 1.99 1.74 1b9iA1 GLU 80 HG2 -0.02 0.06 -0.09 -0.04 2.34 2.25 1b9iA1 GLU 80 HG3 -0.02 0.02 -0.34 -0.04 2.34 1.96 1b9iA1 VAL 81 H -0.03 0.67 0.29 -0.55 8.24 8.61 1b9iA1 VAL 81 HA -0.03 0.20 1.05 -0.75 4.13 4.59 1b9iA1 VAL 81 HB -0.04 -0.06 0.00 -0.04 2.12 1.98 1b9iA1 VAL 81 HG13 -0.05 0.00 -0.27 -0.04 0.97 0.61 1b9iA1 VAL 81 HG23 -0.04 -0.00 -0.22 -0.04 0.95 0.64 1b9iA1 ILE 82 H -0.03 0.54 0.30 -0.55 8.25 8.50 1b9iA1 ILE 82 HA -0.02 0.33 0.77 -0.75 4.18 4.51 1b9iA1 ILE 82 HB -0.03 -0.01 0.21 -0.04 1.89 2.01 1b9iA1 ILE 82 HG12 -0.01 0.06 -0.07 -0.04 1.49 1.43 1b9iA1 ILE 82 HG13 -0.02 -0.06 -0.13 -0.04 1.21 0.96 1b9iA1 ILE 82 HG23 -0.02 -0.03 -0.17 -0.04 0.93 0.66 1b9iA1 ILE 82 HD13 -0.01 0.03 -0.22 -0.04 0.88 0.63 1b9iA1 VAL 83 H -0.02 0.52 0.26 -0.55 8.24 8.44 1b9iA1 VAL 83 HA -0.07 0.21 0.89 -0.75 4.13 4.41 1b9iA1 VAL 83 HB -0.09 0.00 -0.06 -0.04 2.12 1.93 1b9iA1 VAL 83 HG13 -0.06 0.04 -0.37 -0.04 0.97 0.53 1b9iA1 VAL 83 HG23 -0.03 -0.01 -0.35 -0.04 0.95 0.51 1b9iA1 PRO 84 HA 0.01 0.16 0.41 -0.51 4.44 4.52 1b9iA1 PRO 84 HB2 0.00 0.12 -0.16 -0.04 2.28 2.21 1b9iA1 PRO 84 HB3 0.01 -0.08 0.11 -0.04 2.02 2.02 1b9iA1 PRO 84 HG2 -0.13 -0.01 0.03 -0.04 2.03 1.87 1b9iA1 PRO 84 HG3 -0.10 -0.10 0.18 -0.04 2.03 1.97 1b9iA1 PRO 84 HD2 -0.11 0.17 0.25 -0.04 3.68 3.94 1b9iA1 PRO 84 HD3 -0.08 0.17 0.17 -0.04 3.65 3.87 1b9iA1 ALA 85 H 0.06 0.55 0.25 -0.55 8.40 8.71 1b9iA1 ALA 85 HA -0.04 0.13 0.29 -0.75 4.34 3.97 1b9iA1 ALA 85 HB3 0.15 -0.03 -0.06 -0.04 1.41 1.43 1b9iA1 PHE 86 H 0.17 0.07 -0.21 -0.55 8.34 7.81 1b9iA1 PHE 86 HA -0.02 0.17 0.70 -0.75 4.62 4.71 1b9iA1 PHE 86 HB2 0.01 -0.08 -0.03 -0.04 3.15 3.01 1b9iA1 PHE 86 HB3 0.05 -0.00 0.07 -0.04 3.06 3.13 1b9iA1 PHE 86 HD2 0.09 0.08 -0.12 -0.04 7.28 7.29 1b9iA1 PHE 86 HE2 0.12 0.14 -0.17 -0.04 7.38 7.42 1b9iA1 PHE 86 HZ -0.08 -0.01 -0.14 -0.04 7.32 7.04 1b9iA1 THR 87 H -0.40 0.40 -0.00 -0.55 8.28 7.74 1b9iA1 THR 87 HA -0.68 0.02 0.41 -0.75 4.39 3.39 1b9iA1 THR 87 HB -0.27 0.25 -0.36 -0.04 4.32 3.91 1b9iA1 THR 87 HG23 -0.23 0.05 -0.32 -0.04 1.22 0.69 1b9iA1 PHE 88 H -0.73 0.09 0.09 -0.55 8.34 7.24 1b9iA1 PHE 88 HA -0.72 0.15 0.58 -0.75 4.62 3.88 1b9iA1 PHE 88 HB2 -0.71 0.09 0.08 -0.04 3.15 2.56 1b9iA1 PHE 88 HB3 -0.39 -0.07 0.04 -0.04 3.06 2.60 1b9iA1 PHE 88 HD2 -0.06 0.00 -0.02 -0.04 7.28 7.15 1b9iA1 PHE 88 HE2 0.01 0.06 -0.01 -0.04 7.38 7.40 1b9iA1 PHE 88 HZ -0.00 0.08 -0.00 -0.04 7.32 7.35 1b9iA1 ILE 89 H -1.12 0.20 0.13 -0.55 8.25 6.91 1b9iA1 ILE 89 HA -0.31 0.14 0.16 -0.75 4.18 3.41 1b9iA1 ILE 89 HB -0.42 0.07 0.13 -0.04 1.89 1.62 1b9iA1 ILE 89 HG12 -0.15 0.02 -0.02 -0.04 1.49 1.30 1b9iA1 ILE 89 HG13 -0.16 -0.07 0.05 -0.04 1.21 0.98 1b9iA1 ILE 89 HG23 -0.56 -0.01 -0.06 -0.04 0.93 0.26 1b9iA1 ILE 89 HD13 -0.12 0.03 0.02 -0.04 0.88 0.77 1b9iA1 SER 90 H -0.40 0.05 -0.38 -0.55 8.46 7.18 1b9iA1 SER 90 HA -0.10 0.05 0.08 -0.75 4.49 3.77 1b9iA1 SER 90 HB2 0.13 0.00 -0.04 -0.04 3.95 4.00 1b9iA1 SER 90 HB3 -0.00 0.00 -0.01 -0.04 3.93 3.88 1b9iA1 SER 91 H -0.15 0.35 -0.35 -0.55 8.46 7.77 1b9iA1 SER 91 HA -0.13 0.01 0.20 -0.75 4.49 3.82 1b9iA1 SER 91 HB2 -0.18 0.08 -0.05 -0.04 3.95 3.77 1b9iA1 SER 91 HB3 -0.16 0.08 -0.03 -0.04 3.93 3.78 1b9iA1 SER 92 H -0.12 0.26 -0.17 -0.55 8.46 7.89 1b9iA1 SER 92 HA -0.06 0.22 0.76 -0.75 4.49 4.66 1b9iA1 SER 92 HB2 0.04 0.06 -0.09 -0.04 3.95 3.92 1b9iA1 SER 92 HB3 0.03 0.03 -0.06 -0.04 3.93 3.89 1b9iA1 GLN 93 H -0.10 0.59 -0.03 -0.55 8.47 8.38 1b9iA1 GLN 93 HA -0.08 0.08 0.15 -0.75 4.36 3.76 1b9iA1 GLN 93 HB2 -0.10 -0.03 -0.07 -0.04 2.15 1.91 1b9iA1 GLN 93 HB3 -0.09 -0.08 -0.10 -0.04 2.02 1.71 1b9iA1 GLN 93 HG2 -0.04 0.03 -0.25 -0.04 2.40 2.10 1b9iA1 GLN 93 HG3 -0.05 0.05 -0.07 -0.04 2.39 2.27 1b9iA1 GLN 93 HE21 -0.06 -0.04 -0.08 -0.04 6.97 6.74 1b9iA1 GLN 93 HE22 -0.07 0.04 -0.09 -0.04 7.69 7.52 1b9iA1 ALA 94 H -0.07 0.62 -0.35 -0.55 8.40 8.05 1b9iA1 ALA 94 HA -0.02 -0.02 0.23 -0.75 4.34 3.77 1b9iA1 ALA 94 HB3 -0.04 0.00 -0.15 -0.04 1.41 1.18 1b9iA1 ALA 95 H -0.06 0.27 -0.32 -0.55 8.40 7.74 1b9iA1 ALA 95 HA -0.04 0.06 0.42 -0.75 4.34 4.02 1b9iA1 ALA 95 HB3 -0.06 0.02 -0.08 -0.04 1.41 1.25 1b9iA1 GLN 96 H -0.08 0.50 -0.21 -0.55 8.47 8.13 1b9iA1 GLN 96 HA -0.10 0.21 0.20 -0.75 4.36 3.92 1b9iA1 GLN 96 HB2 -0.13 -0.02 -0.03 -0.04 2.15 1.93 1b9iA1 GLN 96 HB3 -0.08 0.10 0.10 -0.04 2.02 2.10 1b9iA1 GLN 96 HG2 -0.09 -0.08 -0.20 -0.04 2.40 1.98 1b9iA1 GLN 96 HG3 -0.17 0.31 -0.11 -0.04 2.39 2.38 1b9iA1 GLN 96 HE21 -0.11 0.37 0.09 -0.04 6.97 7.27 1b9iA1 GLN 96 HE22 -0.21 0.32 0.11 -0.04 7.69 7.87 1b9iA1 ARG 97 H -0.04 0.53 -0.27 -0.55 8.46 8.13 1b9iA1 ARG 97 HA -0.03 -0.01 0.24 -0.75 4.34 3.79 1b9iA1 ARG 97 HB2 -0.01 -0.07 0.01 -0.04 1.90 1.79 1b9iA1 ARG 97 HB3 -0.01 0.16 0.06 -0.04 1.80 1.96 1b9iA1 ARG 97 HG2 0.02 -0.08 -0.09 -0.04 1.67 1.48 1b9iA1 ARG 97 HG3 -0.00 0.07 -0.10 -0.04 1.67 1.59 1b9iA1 ARG 97 HD2 -0.00 0.03 -0.01 -0.04 3.22 3.20 1b9iA1 ARG 97 HD3 0.01 -0.08 -0.06 -0.04 3.22 3.05 1b9iA1 LEU 98 H -0.03 0.36 -0.46 -0.55 8.37 7.69 1b9iA1 LEU 98 HA -0.02 0.06 0.50 -0.75 4.35 4.14 1b9iA1 LEU 98 HB2 -0.02 0.05 -0.06 -0.04 1.64 1.56 1b9iA1 LEU 98 HB3 -0.01 0.08 -0.03 -0.04 1.64 1.63 1b9iA1 LEU 98 HG -0.01 0.06 -0.03 -0.04 1.64 1.62 1b9iA1 LEU 98 HD13 -0.01 0.04 -0.12 -0.04 0.93 0.80 1b9iA1 LEU 98 HD23 -0.00 -0.00 -0.08 -0.04 0.89 0.76 1b9iA1 GLY 99 H -0.04 0.53 -0.44 -0.55 8.43 7.93 1b9iA1 GLY 99 HA2 -0.04 -0.00 0.29 -0.51 4.01 3.75 1b9iA1 GLY 99 HA3 -0.03 0.04 0.62 -0.51 4.01 4.14 1b9iA1 ALA 100 H -0.05 0.29 -0.27 -0.55 8.40 7.82 1b9iA1 ALA 100 HA -0.04 0.17 0.70 -0.75 4.34 4.42 1b9iA1 ALA 100 HB3 -0.04 -0.03 -0.20 -0.04 1.41 1.11 1b9iA1 VAL 101 H -0.05 0.67 0.30 -0.55 8.24 8.61 1b9iA1 VAL 101 HA -0.11 0.35 0.87 -0.75 4.13 4.49 1b9iA1 VAL 101 HB -0.04 -0.01 0.12 -0.04 2.12 2.15 1b9iA1 VAL 101 HG13 -0.06 -0.02 -0.38 -0.04 0.97 0.48 1b9iA1 VAL 101 HG23 -0.05 0.00 -0.14 -0.04 0.95 0.72 1b9iA1 THR 102 H -0.17 0.38 0.14 -0.55 8.28 8.08 1b9iA1 THR 102 HA -0.04 0.11 0.62 -0.75 4.39 4.33 1b9iA1 THR 102 HB -0.07 0.04 0.08 -0.04 4.32 4.33 1b9iA1 THR 102 HG23 0.08 -0.04 -0.17 -0.04 1.22 1.05 1b9iA1 VAL 103 H -0.00 0.76 0.23 -0.55 8.24 8.68 1b9iA1 VAL 103 HA 0.04 0.18 0.84 -0.75 4.13 4.43 1b9iA1 VAL 103 HB -0.01 -0.06 -0.01 -0.04 2.12 2.01 1b9iA1 VAL 103 HG13 0.00 0.01 -0.15 -0.04 0.97 0.80 1b9iA1 VAL 103 HG23 -0.01 0.02 -0.19 -0.04 0.95 0.74 1b9iA1 PRO 104 HA 0.00 0.28 0.56 -0.51 4.44 4.78 1b9iA1 PRO 104 HB2 0.04 -0.06 -0.11 -0.04 2.28 2.10 1b9iA1 PRO 104 HB3 -0.06 -0.02 -0.06 -0.04 2.02 1.84 1b9iA1 PRO 104 HG2 -0.06 -0.01 0.01 -0.04 2.03 1.92 1b9iA1 PRO 104 HG3 -0.21 0.04 -0.06 -0.04 2.03 1.76 1b9iA1 PRO 104 HD2 0.05 0.09 0.17 -0.04 3.68 3.95 1b9iA1 PRO 104 HD3 0.18 0.39 -0.03 -0.04 3.65 4.15 1b9iA1 VAL 105 H 0.01 0.41 0.35 -0.55 8.24 8.46 1b9iA1 VAL 105 HA 0.01 0.19 0.74 -0.75 4.13 4.32 1b9iA1 VAL 105 HB -0.00 0.02 -0.06 -0.04 2.12 2.04 1b9iA1 VAL 105 HG13 0.01 -0.01 -0.21 -0.04 0.97 0.71 1b9iA1 VAL 105 HG23 -0.00 0.05 -0.23 -0.04 0.95 0.73 1b9iA1 ASP 106 H 0.02 0.28 0.18 -0.55 8.40 8.34 1b9iA1 ASP 106 HA 0.07 -0.02 0.51 -0.75 4.63 4.43 1b9iA1 ASP 106 HB2 0.03 0.41 0.37 -0.04 2.71 3.48 1b9iA1 ASP 106 HB3 0.03 -0.02 0.12 -0.04 2.70 2.79 1b9iA1 VAL 107 H 0.07 0.10 0.20 -0.55 8.24 8.06 1b9iA1 VAL 107 HA 0.06 0.09 0.85 -0.75 4.13 4.38 1b9iA1 VAL 107 HB 0.15 0.02 -0.50 -0.04 2.12 1.74 1b9iA1 VAL 107 HG13 0.16 0.01 -0.18 -0.04 0.97 0.92 1b9iA1 VAL 107 HG23 0.12 0.02 -0.21 -0.04 0.95 0.84 1b9iA1 ASP 108 H 0.07 0.71 0.13 -0.55 8.40 8.77 1b9iA1 ASP 108 HA 0.06 0.07 0.51 -0.75 4.63 4.51 1b9iA1 ASP 108 HB2 0.05 0.21 0.17 -0.04 2.71 3.10 1b9iA1 ASP 108 HB3 0.05 -0.36 0.12 -0.04 2.70 2.48 1b9iA1 ALA 109 H 0.06 0.15 0.23 -0.55 8.40 8.30 1b9iA1 ALA 109 HA 0.09 0.09 0.06 -0.75 4.34 3.83 1b9iA1 ALA 109 HB3 0.06 0.02 0.10 -0.04 1.41 1.55 1b9iA1 ALA 110 H 0.06 -0.14 -0.19 -0.55 8.40 7.58 1b9iA1 ALA 110 HA 0.09 0.44 1.18 -0.75 4.34 5.30 1b9iA1 ALA 110 HB3 0.03 0.01 0.02 -0.04 1.41 1.43 1b9iA1 THR 111 H -0.04 -0.08 0.06 -0.55 8.28 7.67 1b9iA1 THR 111 HA -0.26 0.31 0.77 -0.75 4.39 4.46 1b9iA1 THR 111 HB -0.03 0.12 0.02 -0.04 4.32 4.39 1b9iA1 THR 111 HG23 0.02 0.02 -0.07 -0.04 1.22 1.15 1b9iA1 TYR 112 H 0.03 0.05 -0.05 -0.55 8.29 7.77 1b9iA1 TYR 112 HA 0.03 0.30 0.23 -0.75 4.56 4.37 1b9iA1 TYR 112 HB2 0.27 -0.01 0.21 -0.04 3.06 3.49 1b9iA1 TYR 112 HB3 -0.07 -0.09 0.06 -0.04 2.98 2.84 1b9iA1 TYR 112 HD2 0.08 -0.02 -0.21 -0.04 7.15 6.96 1b9iA1 TYR 112 HE2 0.06 0.05 -0.12 -0.04 6.85 6.80 1b9iA1 ASN 113 H 0.08 -0.06 -0.07 -0.55 8.53 7.93 1b9iA1 ASN 113 HA 0.10 0.25 0.81 -0.75 4.76 5.16 1b9iA1 ASN 113 HB2 0.03 -0.07 0.03 -0.04 2.88 2.83 1b9iA1 ASN 113 HB3 0.01 -0.05 0.05 -0.04 2.79 2.76 1b9iA1 ASN 113 HD21 0.05 0.36 -0.22 -0.04 7.03 7.18 1b9iA1 ASN 113 HD22 0.03 -0.02 -0.19 -0.04 7.74 7.52 1b9iA1 LEU 114 H 0.00 0.13 0.24 -0.55 8.37 8.19 1b9iA1 LEU 114 HA 0.03 0.11 0.27 -0.75 4.35 4.01 1b9iA1 LEU 114 HB2 -0.03 0.02 0.16 -0.04 1.64 1.75 1b9iA1 LEU 114 HB3 -0.04 -0.10 0.13 -0.04 1.64 1.59 1b9iA1 LEU 114 HG -0.03 0.01 -0.38 -0.04 1.64 1.21 1b9iA1 LEU 114 HD13 -0.02 0.04 -0.24 -0.04 0.93 0.67 1b9iA1 LEU 114 HD23 -0.06 0.03 -0.29 -0.04 0.89 0.52 1b9iA1 ASP 115 H 0.02 0.74 0.32 -0.55 8.40 8.93 1b9iA1 ASP 115 HA 0.02 0.13 0.59 -0.75 4.63 4.61 1b9iA1 ASP 115 HB2 0.03 -0.05 -0.25 -0.04 2.71 2.40 1b9iA1 ASP 115 HB3 0.02 0.09 -0.05 -0.04 2.70 2.72 1b9iA1 PRO 116 HA -0.01 0.11 0.30 -0.51 4.44 4.33 1b9iA1 PRO 116 HB2 0.01 0.05 0.13 -0.04 2.28 2.43 1b9iA1 PRO 116 HB3 -0.01 0.07 0.01 -0.04 2.02 2.05 1b9iA1 PRO 116 HG2 0.01 0.01 0.14 -0.04 2.03 2.16 1b9iA1 PRO 116 HG3 -0.02 0.06 0.12 -0.04 2.03 2.15 1b9iA1 PRO 116 HD2 0.02 0.06 0.24 -0.04 3.68 3.95 1b9iA1 PRO 116 HD3 0.00 0.32 0.40 -0.04 3.65 4.33 1b9iA1 GLU 117 H 0.01 0.09 -0.13 -0.55 8.60 8.02 1b9iA1 GLU 117 HA 0.01 0.09 -0.01 -0.75 4.29 3.62 1b9iA1 GLU 117 HB2 0.01 -0.08 0.10 -0.04 2.09 2.09 1b9iA1 GLU 117 HB3 0.01 0.09 -0.03 -0.04 1.99 2.02 1b9iA1 GLU 117 HG2 0.01 0.08 0.02 -0.04 2.34 2.41 1b9iA1 GLU 117 HG3 0.01 -0.03 0.00 -0.04 2.34 2.28 1b9iA1 ALA 118 H 0.01 -0.05 -0.28 -0.55 8.40 7.53 1b9iA1 ALA 118 HA 0.01 0.09 0.36 -0.75 4.34 4.04 1b9iA1 ALA 118 HB3 0.01 0.01 0.13 -0.04 1.41 1.53 1b9iA1 VAL 119 H -0.00 0.41 -0.25 -0.55 8.24 7.85 1b9iA1 VAL 119 HA -0.01 0.06 0.23 -0.75 4.13 3.66 1b9iA1 VAL 119 HB -0.02 -0.02 -0.05 -0.04 2.12 1.99 1b9iA1 VAL 119 HG13 -0.02 -0.03 -0.16 -0.04 0.97 0.73 1b9iA1 VAL 119 HG23 -0.02 0.00 -0.22 -0.04 0.95 0.68 1b9iA1 ALA 120 H -0.00 0.54 -0.00 -0.55 8.40 8.39 1b9iA1 ALA 120 HA -0.00 0.02 0.37 -0.75 4.34 3.97 1b9iA1 ALA 120 HB3 0.00 0.00 0.11 -0.04 1.41 1.49 1b9iA1 ALA 121 H 0.00 0.43 -0.24 -0.55 8.40 8.05 1b9iA1 ALA 121 HA 0.00 0.02 0.26 -0.75 4.34 3.86 1b9iA1 ALA 121 HB3 0.00 -0.01 0.09 -0.04 1.41 1.45 1b9iA1 ALA 122 H -0.00 0.39 -0.20 -0.55 8.40 8.04 1b9iA1 ALA 122 HA -0.00 0.07 0.54 -0.75 4.34 4.19 1b9iA1 ALA 122 HB3 -0.00 -0.04 0.05 -0.04 1.41 1.37 1b9iA1 VAL 123 H -0.00 0.35 -0.23 -0.55 8.24 7.80 1b9iA1 VAL 123 HA -0.01 -0.05 0.40 -0.75 4.13 3.72 1b9iA1 VAL 123 HB -0.00 0.11 0.08 -0.04 2.12 2.27 1b9iA1 VAL 123 HG13 -0.01 -0.01 -0.07 -0.04 0.97 0.85 1b9iA1 VAL 123 HG23 -0.01 0.03 -0.03 -0.04 0.95 0.89 1b9iA1 THR 124 H -0.01 0.26 0.28 -0.55 8.28 8.26 1b9iA1 THR 124 HA -0.00 0.15 0.70 -0.75 4.39 4.49 1b9iA1 THR 124 HB -0.01 -0.01 -0.04 -0.04 4.32 4.22 1b9iA1 THR 124 HG23 -0.00 -0.11 -0.04 -0.04 1.22 1.03 1b9iA1 PRO 125 HA -0.00 0.17 0.39 -0.51 4.44 4.48 1b9iA1 PRO 125 HB2 -0.00 0.03 0.02 -0.04 2.28 2.29 1b9iA1 PRO 125 HB3 -0.00 0.04 0.13 -0.04 2.02 2.15 1b9iA1 PRO 125 HG2 -0.00 0.02 0.09 -0.04 2.03 2.10 1b9iA1 PRO 125 HG3 -0.00 0.05 0.09 -0.04 2.03 2.13 1b9iA1 PRO 125 HD2 -0.00 0.08 0.21 -0.04 3.68 3.93 1b9iA1 PRO 125 HD3 -0.00 0.17 0.26 -0.04 3.65 4.04 1b9iA1 ARG 126 H -0.01 -0.01 -0.29 -0.55 8.46 7.60 1b9iA1 ARG 126 HA -0.01 0.24 0.75 -0.75 4.34 4.57 1b9iA1 ARG 126 HB2 -0.01 -0.08 -0.05 -0.04 1.90 1.72 1b9iA1 ARG 126 HB3 -0.01 0.25 0.19 -0.04 1.80 2.19 1b9iA1 ARG 126 HG2 -0.00 -0.04 -0.03 -0.04 1.67 1.55 1b9iA1 ARG 126 HG3 -0.01 -0.04 0.01 -0.04 1.67 1.58 1b9iA1 ARG 126 HD2 -0.00 -0.06 -0.02 -0.04 3.22 3.09 1b9iA1 ARG 126 HD3 -0.01 -0.01 -0.07 -0.04 3.22 3.09 1b9iA1 THR 127 H -0.01 0.32 -0.22 -0.55 8.28 7.83 1b9iA1 THR 127 HA -0.02 0.04 0.31 -0.75 4.39 3.96 1b9iA1 THR 127 HB -0.01 0.07 0.09 -0.04 4.32 4.43 1b9iA1 THR 127 HG23 -0.02 -0.03 -0.10 -0.04 1.22 1.03 1b9iA1 LYS 128 H -0.02 0.51 0.49 -0.55 8.42 8.85 1b9iA1 LYS 128 HA -0.01 0.31 1.17 -0.75 4.32 5.03 1b9iA1 LYS 128 HB2 -0.01 -0.01 0.10 -0.04 1.87 1.90 1b9iA1 LYS 128 HB3 -0.02 -0.08 -0.06 -0.04 1.79 1.59 1b9iA1 LYS 128 HG2 -0.01 0.17 0.04 -0.04 1.46 1.63 1b9iA1 LYS 128 HG3 -0.01 -0.01 0.22 -0.04 1.46 1.62 1b9iA1 LYS 128 HD2 -0.01 0.00 0.00 -0.04 1.69 1.65 1b9iA1 LYS 128 HD3 -0.01 0.14 0.03 -0.04 1.68 1.80 1b9iA1 LYS 128 HE2 0.00 -0.05 0.05 -0.04 2.99 2.95 1b9iA1 LYS 128 HE3 -0.00 0.00 0.07 -0.04 2.99 3.02 1b9iA1 VAL 129 H -0.03 0.15 0.29 -0.55 8.24 8.10 1b9iA1 VAL 129 HA -0.03 0.42 0.83 -0.75 4.13 4.60 1b9iA1 VAL 129 HB -0.04 -0.14 -0.03 -0.04 2.12 1.87 1b9iA1 VAL 129 HG13 -0.06 -0.04 -0.33 -0.04 0.97 0.50 1b9iA1 VAL 129 HG23 -0.03 0.01 -0.26 -0.04 0.95 0.63 1b9iA1 ILE 130 H -0.04 0.68 0.27 -0.55 8.25 8.60 1b9iA1 ILE 130 HA -0.05 0.11 1.03 -0.75 4.18 4.52 1b9iA1 ILE 130 HB -0.05 0.03 0.03 -0.04 1.89 1.86 1b9iA1 ILE 130 HG12 -0.03 -0.04 -0.08 -0.04 1.49 1.30 1b9iA1 ILE 130 HG13 -0.03 0.01 -0.44 -0.04 1.21 0.71 1b9iA1 ILE 130 HG23 -0.05 -0.04 -0.22 -0.04 0.93 0.58 1b9iA1 ILE 130 HD13 -0.03 0.03 -0.17 -0.04 0.88 0.68 1b9iA1 MET 131 H -0.07 0.73 0.20 -0.55 8.47 8.78 1b9iA1 MET 131 HA -0.12 0.39 1.17 -0.75 4.52 5.21 1b9iA1 MET 131 HB2 -0.10 -0.01 -0.12 -0.04 2.15 1.88 1b9iA1 MET 131 HB3 -0.10 0.04 0.17 -0.04 2.03 2.09 1b9iA1 MET 131 HG2 -0.19 0.02 -0.19 -0.04 2.63 2.24 1b9iA1 MET 131 HG3 -0.16 -0.00 -0.13 -0.04 2.56 2.23 1b9iA1 MET 131 HE3 -0.10 0.02 -0.09 -0.04 2.10 1.89 1b9iA1 PRO 132 HA -0.13 -0.03 0.43 -0.51 4.44 4.21 1b9iA1 PRO 132 HB2 -0.20 -0.07 -0.22 -0.04 2.28 1.74 1b9iA1 PRO 132 HB3 -0.12 -0.02 -0.02 -0.04 2.02 1.82 1b9iA1 PRO 132 HG2 -0.18 -0.03 -0.02 -0.04 2.03 1.76 1b9iA1 PRO 132 HG3 -0.12 0.04 -0.09 -0.04 2.03 1.82 1b9iA1 PRO 132 HD2 -0.13 0.38 0.32 -0.04 3.68 4.21 1b9iA1 PRO 132 HD3 -0.10 0.11 -0.12 -0.04 3.65 3.50 1b9iA1 VAL 133 H -0.17 0.16 0.33 -0.55 8.24 8.00 1b9iA1 VAL 133 HA -0.42 0.21 0.93 -0.75 4.13 4.09 1b9iA1 VAL 133 HB -0.19 0.02 0.18 -0.04 2.12 2.10 1b9iA1 VAL 133 HG13 -0.40 -0.03 -0.18 -0.04 0.97 0.33 1b9iA1 VAL 133 HG23 -0.26 0.03 -0.00 -0.04 0.95 0.67 1b9iA1 HIS 134 H -0.54 0.35 0.06 -0.55 8.41 7.74 1b9iA1 HIS 134 HA -0.09 0.14 0.56 -0.75 4.63 4.49 1b9iA1 HIS 134 HB2 -0.09 -0.12 -0.06 -0.04 3.26 2.96 1b9iA1 HIS 134 HB3 -0.05 0.10 -0.69 -0.04 3.20 2.51 1b9iA1 HIS 134 HD2 -0.15 0.01 -0.10 -0.04 6.97 6.69 1b9iA1 HIS 134 HE1 -0.23 0.06 -0.15 -0.04 7.75 7.39 1b9iA1 MET 135 H 0.07 0.29 0.09 -0.55 8.47 8.37 1b9iA1 MET 135 HA 0.13 -0.09 0.04 -0.75 4.52 3.85 1b9iA1 MET 135 HB2 0.19 0.06 0.01 -0.04 2.15 2.37 1b9iA1 MET 135 HB3 0.18 0.10 -0.00 -0.04 2.03 2.26 1b9iA1 MET 135 HG2 0.63 0.11 -0.05 -0.04 2.63 3.27 1b9iA1 MET 135 HG3 0.35 0.04 -0.26 -0.04 2.56 2.66 1b9iA1 MET 135 HE3 0.01 -0.01 -0.05 -0.04 2.10 2.02 1b9iA1 ALA 136 H 0.99 0.07 0.14 -0.55 8.40 9.06 1b9iA1 ALA 136 HA 0.14 -0.00 0.34 -0.75 4.34 4.07 1b9iA1 ALA 136 HB3 -0.03 0.09 0.09 -0.04 1.41 1.53 1b9iA1 GLY 137 H 0.18 0.43 -0.49 -0.55 8.43 8.01 1b9iA1 GLY 137 HA2 0.09 0.09 0.09 -0.51 4.01 3.77 1b9iA1 GLY 137 HA3 -0.02 -0.06 0.74 -0.51 4.01 4.16 1b9iA1 LEU 138 H 0.03 0.54 -0.43 -0.55 8.37 7.96 1b9iA1 LEU 138 HA -0.03 0.09 0.77 -0.75 4.35 4.43 1b9iA1 LEU 138 HB2 -0.04 0.05 0.03 -0.04 1.64 1.64 1b9iA1 LEU 138 HB3 0.00 0.11 0.09 -0.04 1.64 1.81 1b9iA1 LEU 138 HG 0.05 0.16 -0.29 -0.04 1.64 1.52 1b9iA1 LEU 138 HD13 0.05 -0.02 0.06 -0.04 0.93 0.98 1b9iA1 LEU 138 HD23 0.03 0.03 -0.08 -0.04 0.89 0.82 1b9iA1 MET 139 H -0.01 0.20 0.12 -0.55 8.47 8.24 1b9iA1 MET 139 HA -0.32 -0.08 0.19 -0.75 4.52 3.55 1b9iA1 MET 139 HB2 0.16 -0.05 -0.02 -0.04 2.15 2.21 1b9iA1 MET 139 HB3 -0.48 0.05 -0.01 -0.04 2.03 1.54 1b9iA1 MET 139 HG2 -0.29 -0.02 -0.06 -0.04 2.63 2.22 1b9iA1 MET 139 HG3 0.02 0.16 -0.13 -0.04 2.56 2.57 1b9iA1 MET 139 HE3 -0.03 0.03 -0.38 -0.04 2.10 1.68 1b9iA1 ALA 140 H 0.15 0.04 0.07 -0.55 8.40 8.12 1b9iA1 ALA 140 HA -0.05 0.12 0.49 -0.75 4.34 4.14 1b9iA1 ALA 140 HB3 -0.05 0.03 -0.01 -0.04 1.41 1.35 1b9iA1 ASP 141 H -0.15 0.20 0.08 -0.55 8.40 7.99 1b9iA1 ASP 141 HA -0.56 0.09 0.43 -0.75 4.63 3.83 1b9iA1 ASP 141 HB2 -0.00 0.08 0.18 -0.04 2.71 2.92 1b9iA1 ASP 141 HB3 -0.06 0.02 0.26 -0.04 2.70 2.88 1b9iA1 MET 142 H -2.22 0.36 0.26 -0.55 8.47 6.33 1b9iA1 MET 142 HA -0.36 0.08 0.18 -0.75 4.52 3.66 1b9iA1 MET 142 HB2 -2.03 0.00 0.10 -0.04 2.15 0.18 1b9iA1 MET 142 HB3 -0.47 0.11 0.04 -0.04 2.03 1.67 1b9iA1 MET 142 HG2 -0.75 0.15 -0.14 -0.04 2.63 1.86 1b9iA1 MET 142 HG3 -0.54 0.03 -0.05 -0.04 2.56 1.96 1b9iA1 MET 142 HE3 -0.11 0.04 -0.07 -0.04 2.10 1.91 1b9iA1 ASP 143 H 0.13 0.03 -0.22 -0.55 8.40 7.79 1b9iA1 ASP 143 HA 0.15 0.19 0.43 -0.75 4.63 4.64 1b9iA1 ASP 143 HB2 0.39 -0.14 0.11 -0.04 2.71 3.04 1b9iA1 ASP 143 HB3 0.19 0.08 0.02 -0.04 2.70 2.95 1b9iA1 ALA 144 H 0.07 0.04 -0.10 -0.55 8.40 7.86 1b9iA1 ALA 144 HA 0.04 0.08 0.27 -0.75 4.34 3.97 1b9iA1 ALA 144 HB3 0.03 0.01 0.13 -0.04 1.41 1.54 1b9iA1 LEU 145 H -0.07 0.48 -0.23 -0.55 8.37 8.00 1b9iA1 LEU 145 HA -0.04 0.01 0.30 -0.75 4.35 3.87 1b9iA1 LEU 145 HB2 -0.14 0.20 0.03 -0.04 1.64 1.69 1b9iA1 LEU 145 HB3 -0.09 0.08 -0.12 -0.04 1.64 1.47 1b9iA1 LEU 145 HG -0.08 0.06 -0.12 -0.04 1.64 1.45 1b9iA1 LEU 145 HD13 -0.04 -0.02 -0.13 -0.04 0.93 0.70 1b9iA1 LEU 145 HD23 -0.12 -0.02 -0.17 -0.04 0.89 0.54 1b9iA1 ALA 146 H -0.04 0.62 -0.20 -0.55 8.40 8.23 1b9iA1 ALA 146 HA -0.02 0.03 0.38 -0.75 4.34 3.97 1b9iA1 ALA 146 HB3 0.01 0.00 0.17 -0.04 1.41 1.55 1b9iA1 LYS 147 H 0.01 0.62 -0.22 -0.55 8.42 8.28 1b9iA1 LYS 147 HA 0.01 -0.00 0.30 -0.75 4.32 3.87 1b9iA1 LYS 147 HB2 0.03 -0.05 0.08 -0.04 1.87 1.88 1b9iA1 LYS 147 HB3 0.02 0.09 0.19 -0.04 1.79 2.06 1b9iA1 LYS 147 HG2 0.02 -0.06 -0.00 -0.04 1.46 1.37 1b9iA1 LYS 147 HG3 0.01 0.03 -0.15 -0.04 1.46 1.31 1b9iA1 LYS 147 HD2 0.01 -0.01 -0.06 -0.04 1.69 1.58 1b9iA1 LYS 147 HD3 0.01 -0.00 0.06 -0.04 1.68 1.71 1b9iA1 LYS 147 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.92 1b9iA1 LYS 147 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 1b9iA1 ILE 148 H -0.00 0.49 -0.01 -0.55 8.25 8.17 1b9iA1 ILE 148 HA -0.00 -0.03 0.35 -0.75 4.18 3.75 1b9iA1 ILE 148 HB -0.02 0.10 0.16 -0.04 1.89 2.10 1b9iA1 ILE 148 HG12 -0.00 -0.01 0.04 -0.04 1.49 1.47 1b9iA1 ILE 148 HG13 0.00 -0.04 0.05 -0.04 1.21 1.18 1b9iA1 ILE 148 HG23 -0.01 -0.00 -0.14 -0.04 0.93 0.74 1b9iA1 ILE 148 HD13 -0.00 -0.00 -0.06 -0.04 0.88 0.77 1b9iA1 SER 149 H -0.01 0.51 -0.30 -0.55 8.46 8.11 1b9iA1 SER 149 HA -0.01 0.09 0.38 -0.75 4.49 4.20 1b9iA1 SER 149 HB2 -0.02 -0.04 0.07 -0.04 3.95 3.91 1b9iA1 SER 149 HB3 -0.01 0.14 0.19 -0.04 3.93 4.20 1b9iA1 ALA 150 H 0.00 0.48 -0.07 -0.55 8.40 8.27 1b9iA1 ALA 150 HA 0.00 0.06 0.46 -0.75 4.34 4.11 1b9iA1 ALA 150 HB3 0.01 -0.02 0.12 -0.04 1.41 1.48 1b9iA1 ASP 151 H 0.00 0.51 -0.00 -0.55 8.40 8.36 1b9iA1 ASP 151 HA 0.00 -0.02 0.22 -0.75 4.63 4.08 1b9iA1 ASP 151 HB2 0.00 0.04 0.16 -0.04 2.71 2.87 1b9iA1 ASP 151 HB3 0.00 -0.05 0.05 -0.04 2.70 2.67 1b9iA1 THR 152 H -0.00 0.66 -0.09 -0.55 8.28 8.31 1b9iA1 THR 152 HA -0.00 0.09 0.52 -0.75 4.39 4.24 1b9iA1 THR 152 HB -0.00 0.01 -0.02 -0.04 4.32 4.26 1b9iA1 THR 152 HG23 -0.00 -0.03 -0.02 -0.04 1.22 1.13 1b9iA1 GLY 153 H -0.00 0.50 -0.18 -0.55 8.43 8.20 1b9iA1 GLY 153 HA2 0.00 -0.03 0.31 -0.51 4.01 3.78 1b9iA1 GLY 153 HA3 -0.00 0.04 0.57 -0.51 4.01 4.11 1b9iA1 VAL 154 H -0.01 0.00 -0.19 -0.55 8.24 7.49 1b9iA1 VAL 154 HA -0.01 0.30 0.72 -0.75 4.13 4.39 1b9iA1 VAL 154 HB -0.01 -0.15 -0.02 -0.04 2.12 1.89 1b9iA1 VAL 154 HG13 -0.02 0.02 -0.48 -0.04 0.97 0.44 1b9iA1 VAL 154 HG23 -0.01 0.05 -0.16 -0.04 0.95 0.78 1b9iA1 PRO 155 HA -0.01 0.00 0.61 -0.51 4.44 4.53 1b9iA1 PRO 155 HB2 -0.01 -0.02 0.00 -0.04 2.28 2.21 1b9iA1 PRO 155 HB3 -0.00 -0.04 0.15 -0.04 2.02 2.08 1b9iA1 PRO 155 HG2 -0.00 0.07 0.16 -0.04 2.03 2.22 1b9iA1 PRO 155 HG3 0.00 0.01 0.11 -0.04 2.03 2.11 1b9iA1 PRO 155 HD2 -0.01 0.49 0.36 -0.04 3.68 4.48 1b9iA1 PRO 155 HD3 -0.01 0.35 0.39 -0.04 3.65 4.35 1b9iA1 LEU 156 H -0.03 0.11 0.20 -0.55 8.37 8.10 1b9iA1 LEU 156 HA -0.06 0.26 0.93 -0.75 4.35 4.73 1b9iA1 LEU 156 HB2 -0.06 -0.05 -0.06 -0.04 1.64 1.44 1b9iA1 LEU 156 HB3 -0.08 -0.03 -0.13 -0.04 1.64 1.36 1b9iA1 LEU 156 HG -0.04 0.05 -0.03 -0.04 1.64 1.58 1b9iA1 LEU 156 HD13 -0.07 -0.03 -0.21 -0.04 0.93 0.57 1b9iA1 LEU 156 HD23 -0.05 0.02 -0.15 -0.04 0.89 0.67 1b9iA1 LEU 157 H -0.09 0.62 0.29 -0.55 8.37 8.64 1b9iA1 LEU 157 HA -0.10 0.25 0.88 -0.75 4.35 4.63 1b9iA1 LEU 157 HB2 -0.08 0.08 -0.23 -0.04 1.64 1.37 1b9iA1 LEU 157 HB3 -0.10 -0.03 -0.06 -0.04 1.64 1.41 1b9iA1 LEU 157 HG -0.16 -0.08 -0.45 -0.04 1.64 0.91 1b9iA1 LEU 157 HD13 -0.14 0.05 -0.21 -0.04 0.93 0.59 1b9iA1 LEU 157 HD23 -0.10 -0.01 -0.19 -0.04 0.89 0.55 1b9iA1 GLN 158 H -0.15 0.69 0.27 -0.55 8.47 8.73 1b9iA1 GLN 158 HA -0.26 0.22 0.86 -0.75 4.36 4.43 1b9iA1 GLN 158 HB2 -0.19 -0.03 0.26 -0.04 2.15 2.15 1b9iA1 GLN 158 HB3 -0.24 -0.12 -0.10 -0.04 2.02 1.52 1b9iA1 GLN 158 HG2 -0.06 -0.05 -0.09 -0.04 2.40 2.16 1b9iA1 GLN 158 HG3 -0.08 0.14 -0.09 -0.04 2.39 2.31 1b9iA1 GLN 158 HE21 0.01 0.31 0.04 -0.04 6.97 7.28 1b9iA1 GLN 158 HE22 -0.04 0.09 -0.14 -0.04 7.69 7.56 1b9iA1 ASP 159 H -0.37 0.90 0.27 -0.55 8.40 8.65 1b9iA1 ASP 159 HA -0.33 0.08 0.80 -0.75 4.63 4.42 1b9iA1 ASP 159 HB2 -0.25 0.12 0.01 -0.04 2.71 2.54 1b9iA1 ASP 159 HB3 -0.32 0.06 0.18 -0.04 2.70 2.58 1b9iA1 ALA 160 H -0.54 0.47 0.20 -0.55 8.40 7.98 1b9iA1 ALA 160 HA -0.40 0.02 0.60 -0.75 4.34 3.81 1b9iA1 ALA 160 HB3 -0.80 0.07 0.05 -0.04 1.41 0.68 1b9iA1 ALA 161 H -0.40 0.18 -0.39 -0.55 8.40 7.25 1b9iA1 ALA 161 HA -0.22 -0.14 0.27 -0.75 4.34 3.50 1b9iA1 ALA 161 HB3 -0.23 0.00 -0.03 -0.04 1.41 1.11 1b9iA1 HIS 162 H -0.20 0.11 -0.24 -0.55 8.41 7.53 1b9iA1 HIS 162 HA -0.42 0.26 1.10 -0.75 4.63 4.81 1b9iA1 HIS 162 HB2 -0.03 0.30 0.05 -0.04 3.26 3.55 1b9iA1 HIS 162 HB3 0.09 -0.10 0.09 -0.04 3.20 3.24 1b9iA1 HIS 162 HD2 -0.48 -0.00 -0.49 -0.04 6.97 5.96 1b9iA1 HIS 162 HE1 0.24 0.06 -0.04 -0.04 7.75 7.96 1b9iA1 ALA 163 H -0.01 0.42 -0.21 -0.55 8.40 8.05 1b9iA1 ALA 163 HA 0.15 0.23 0.81 -0.75 4.34 4.77 1b9iA1 ALA 163 HB3 0.11 -0.01 0.02 -0.04 1.41 1.50 1b9iA1 HIS 164 H 0.53 0.14 -0.22 -0.55 8.41 8.31 1b9iA1 HIS 164 HA 0.49 0.02 0.34 -0.75 4.63 4.72 1b9iA1 HIS 164 HB2 0.20 0.05 -0.02 -0.04 3.26 3.45 1b9iA1 HIS 164 HB3 0.25 0.04 -0.10 -0.04 3.20 3.35 1b9iA1 HIS 164 HD2 0.53 0.01 -0.10 -0.04 6.97 7.35 1b9iA1 HIS 164 HE1 0.02 0.19 0.21 -0.04 7.75 8.12 1b9iA1 GLY 165 H 0.61 0.09 0.16 -0.55 8.43 8.74 1b9iA1 GLY 165 HA2 0.01 0.05 0.24 -0.51 4.01 3.80 1b9iA1 GLY 165 HA3 0.14 0.09 0.40 -0.51 4.01 4.13 1b9iA1 ALA 166 H 0.19 0.19 -0.14 -0.55 8.40 8.09 1b9iA1 ALA 166 HA 0.05 0.13 0.03 -0.75 4.34 3.79 1b9iA1 ALA 166 HB3 0.04 -0.04 0.01 -0.04 1.41 1.38 1b9iA1 ARG 167 H 0.03 0.63 0.33 -0.55 8.46 8.89 1b9iA1 ARG 167 HA 0.06 0.35 0.92 -0.75 4.34 4.92 1b9iA1 ARG 167 HB2 0.01 -0.07 -0.02 -0.04 1.90 1.77 1b9iA1 ARG 167 HB3 0.01 -0.13 -0.14 -0.04 1.80 1.50 1b9iA1 ARG 167 HG2 0.00 0.05 -0.38 -0.04 1.67 1.30 1b9iA1 ARG 167 HG3 0.00 0.07 -0.43 -0.04 1.67 1.28 1b9iA1 ARG 167 HD2 -0.01 -0.02 -0.17 -0.04 3.22 2.97 1b9iA1 ARG 167 HD3 -0.02 0.00 -0.30 -0.04 3.22 2.86 1b9iA1 TRP 168 H 0.18 0.70 0.17 -0.55 7.97 8.48 1b9iA1 TRP 168 HA -0.06 0.12 0.80 -0.75 4.62 4.73 1b9iA1 TRP 168 HB2 -0.12 -0.02 0.02 -0.04 3.23 3.07 1b9iA1 TRP 168 HB3 -0.06 0.09 0.10 -0.04 3.23 3.31 1b9iA1 TRP 168 HD1 -0.03 0.11 -0.11 -0.04 7.22 7.15 1b9iA1 TRP 168 HE1 -0.01 0.01 -0.07 -0.04 10.20 10.09 1b9iA1 TRP 168 HE3 -0.07 0.06 -0.12 -0.04 7.59 7.42 1b9iA1 TRP 168 HZ2 -0.01 -0.07 0.03 -0.04 7.44 7.35 1b9iA1 TRP 168 HZ3 -0.03 0.05 -0.18 -0.04 7.13 6.93 1b9iA1 TRP 168 HH2 -0.01 -0.00 -0.02 -0.04 7.19 7.12 1b9iA1 GLN 169 H -0.51 0.81 0.30 -0.55 8.47 8.52 1b9iA1 GLN 169 HA -0.37 0.06 0.42 -0.75 4.36 3.71 1b9iA1 GLN 169 HB2 -0.27 0.21 0.10 -0.04 2.15 2.15 1b9iA1 GLN 169 HB3 -0.25 0.03 0.23 -0.04 2.02 2.00 1b9iA1 GLN 169 HG2 -1.97 -0.10 -0.09 -0.04 2.40 0.20 1b9iA1 GLN 169 HG3 -0.44 0.00 -0.02 -0.04 2.39 1.89 1b9iA1 GLN 169 HE21 -0.24 0.01 0.03 -0.04 6.97 6.72 1b9iA1 GLN 169 HE22 -0.21 -0.03 0.02 -0.04 7.69 7.43 1b9iA1 GLY 170 H -0.11 0.05 -0.12 -0.55 8.43 7.70 1b9iA1 GLY 170 HA2 -0.05 0.02 0.25 -0.51 4.01 3.72 1b9iA1 GLY 170 HA3 -0.05 0.09 0.31 -0.51 4.01 3.84 1b9iA1 LYS 171 H 0.02 0.37 -0.70 -0.55 8.42 7.55 1b9iA1 LYS 171 HA 0.01 0.12 0.83 -0.75 4.32 4.54 1b9iA1 LYS 171 HB2 0.13 0.13 0.10 -0.04 1.87 2.18 1b9iA1 LYS 171 HB3 0.07 0.02 -0.07 -0.04 1.79 1.77 1b9iA1 LYS 171 HG2 0.02 -0.04 0.02 -0.04 1.46 1.43 1b9iA1 LYS 171 HG3 0.01 0.17 -0.04 -0.04 1.46 1.56 1b9iA1 LYS 171 HD2 0.09 0.08 0.04 -0.04 1.69 1.86 1b9iA1 LYS 171 HD3 0.04 -0.05 0.06 -0.04 1.68 1.69 1b9iA1 LYS 171 HE2 0.02 0.05 0.10 -0.04 2.99 3.13 1b9iA1 LYS 171 HE3 0.17 0.09 0.07 -0.04 2.99 3.28 1b9iA1 ARG 172 H 0.01 0.16 0.10 -0.55 8.46 8.18 1b9iA1 ARG 172 HA 0.04 0.28 0.63 -0.75 4.34 4.53 1b9iA1 ARG 172 HB2 -0.01 0.02 -0.09 -0.04 1.90 1.78 1b9iA1 ARG 172 HB3 -0.02 -0.06 0.04 -0.04 1.80 1.72 1b9iA1 ARG 172 HG2 -0.05 0.07 -0.09 -0.04 1.67 1.56 1b9iA1 ARG 172 HG3 -0.04 -0.03 -0.11 -0.04 1.67 1.46 1b9iA1 ARG 172 HD2 -0.17 0.21 0.03 -0.04 3.22 3.25 1b9iA1 ARG 172 HD3 -0.13 -0.01 -0.03 -0.04 3.22 3.02 1b9iA1 VAL 173 H 0.16 0.22 0.18 -0.55 8.24 8.25 1b9iA1 VAL 173 HA 0.08 0.02 0.17 -0.75 4.13 3.65 1b9iA1 VAL 173 HB 0.40 -0.04 0.09 -0.04 2.12 2.53 1b9iA1 VAL 173 HG13 0.05 -0.01 -0.19 -0.04 0.97 0.77 1b9iA1 VAL 173 HG23 0.21 0.03 0.06 -0.04 0.95 1.21 1b9iA1 GLY 174 H 0.14 0.30 -0.24 -0.55 8.43 8.08 1b9iA1 GLY 174 HA2 0.07 0.10 0.58 -0.51 4.01 4.24 1b9iA1 GLY 174 HA3 0.08 0.01 0.15 -0.51 4.01 3.74 1b9iA1 GLU 175 H 0.05 0.88 -0.44 -0.55 8.60 8.54 1b9iA1 GLU 175 HA 0.02 0.17 0.90 -0.75 4.29 4.63 1b9iA1 GLU 175 HB2 0.03 -0.06 0.10 -0.04 2.09 2.13 1b9iA1 GLU 175 HB3 0.02 -0.01 0.23 -0.04 1.99 2.20 1b9iA1 GLU 175 HG2 0.00 0.05 0.06 -0.04 2.34 2.41 1b9iA1 GLU 175 HG3 0.01 0.06 -0.20 -0.04 2.34 2.17 1b9iA1 LEU 176 H 0.04 0.27 -0.35 -0.55 8.37 7.78 1b9iA1 LEU 176 HA 0.06 0.19 0.78 -0.75 4.35 4.62 1b9iA1 LEU 176 HB2 0.02 0.13 -0.01 -0.04 1.64 1.74 1b9iA1 LEU 176 HB3 0.00 -0.05 0.09 -0.04 1.64 1.64 1b9iA1 LEU 176 HG 0.09 0.09 -0.31 -0.04 1.64 1.46 1b9iA1 LEU 176 HD13 0.01 -0.03 -0.09 -0.04 0.93 0.78 1b9iA1 LEU 176 HD23 0.20 0.03 -0.02 -0.04 0.89 1.07 1b9iA1 ASP 177 H 0.03 0.10 -0.22 -0.55 8.40 7.75 1b9iA1 ASP 177 HA 0.02 0.02 0.27 -0.75 4.63 4.19 1b9iA1 ASP 177 HB2 0.03 -0.07 -0.71 -0.04 2.71 1.91 1b9iA1 ASP 177 HB3 0.01 0.15 -0.01 -0.04 2.70 2.82 1b9iA1 SER 178 H 0.00 0.08 -0.36 -0.55 8.46 7.63 1b9iA1 SER 178 HA -0.01 0.22 0.98 -0.75 4.49 4.93 1b9iA1 SER 178 HB2 -0.05 0.20 -0.02 -0.04 3.95 4.03 1b9iA1 SER 178 HB3 -0.03 0.01 -0.05 -0.04 3.93 3.82 1b9iA1 ILE 179 H -0.04 0.19 0.18 -0.55 8.25 8.03 1b9iA1 ILE 179 HA -0.15 0.17 0.64 -0.75 4.18 4.08 1b9iA1 ILE 179 HB -0.11 0.03 0.15 -0.04 1.89 1.91 1b9iA1 ILE 179 HG12 -0.18 -0.04 0.07 -0.04 1.49 1.29 1b9iA1 ILE 179 HG13 0.01 -0.03 0.08 -0.04 1.21 1.23 1b9iA1 ILE 179 HG23 -0.39 -0.00 -0.06 -0.04 0.93 0.44 1b9iA1 ILE 179 HD13 0.07 0.01 -0.01 -0.04 0.88 0.92 1b9iA1 ALA 180 H -0.18 0.50 0.38 -0.55 8.40 8.55 1b9iA1 ALA 180 HA -0.21 0.16 0.92 -0.75 4.34 4.45 1b9iA1 ALA 180 HB3 -0.19 -0.01 -0.04 -0.04 1.41 1.13 1b9iA1 THR 181 H -0.37 0.47 0.39 -0.55 8.28 8.22 1b9iA1 THR 181 HA -0.13 0.34 1.10 -0.75 4.39 4.94 1b9iA1 THR 181 HB -0.15 -0.01 0.10 -0.04 4.32 4.21 1b9iA1 THR 181 HG23 -0.14 0.02 -0.31 -0.04 1.22 0.75 1b9iA1 PHE 182 H -0.01 0.61 0.33 -0.55 8.34 8.70 1b9iA1 PHE 182 HA -0.32 0.11 0.42 -0.75 4.62 4.08 1b9iA1 PHE 182 HB2 -0.47 -0.06 -0.19 -0.04 3.15 2.38 1b9iA1 PHE 182 HB3 -0.58 0.09 -0.16 -0.04 3.06 2.37 1b9iA1 PHE 182 HD2 -0.53 0.00 -0.27 -0.04 7.28 6.45 1b9iA1 PHE 182 HE2 -0.16 0.03 -0.32 -0.04 7.38 6.89 1b9iA1 PHE 182 HZ -0.20 -0.01 -0.10 -0.04 7.32 6.97 1b9iA1 SER 183 H -0.14 0.37 0.20 -0.55 8.46 8.35 1b9iA1 SER 183 HA -0.24 0.09 0.94 -0.75 4.49 4.52 1b9iA1 SER 183 HB2 -0.15 -0.08 0.03 -0.04 3.95 3.71 1b9iA1 SER 183 HB3 -0.12 0.13 0.13 -0.04 3.93 4.02 1b9iA1 PHE 184 H -0.07 0.73 0.22 -0.55 8.34 8.66 1b9iA1 PHE 184 HA 0.06 0.44 0.90 -0.75 4.62 5.26 1b9iA1 PHE 184 HB2 -0.03 -0.07 -0.25 -0.04 3.15 2.76 1b9iA1 PHE 184 HB3 -0.03 -0.07 -0.03 -0.04 3.06 2.88 1b9iA1 PHE 184 HD2 0.00 0.10 -0.28 -0.04 7.28 7.06 1b9iA1 PHE 184 HE2 0.10 0.09 -0.33 -0.04 7.38 7.19 1b9iA1 PHE 184 HZ -1.26 0.02 -0.29 -0.04 7.32 5.74 1b9iA1 GLN 185 H 0.01 -0.05 -0.04 -0.55 8.47 7.84 1b9iA1 GLN 185 HA 0.05 0.28 0.48 -0.75 4.36 4.41 1b9iA1 GLN 185 HB2 -0.04 -0.11 0.19 -0.04 2.15 2.15 1b9iA1 GLN 185 HB3 -0.05 0.01 0.05 -0.04 2.02 1.99 1b9iA1 GLN 185 HG2 0.01 0.09 0.22 -0.04 2.40 2.68 1b9iA1 GLN 185 HG3 -0.06 0.00 0.07 -0.04 2.39 2.36 1b9iA1 GLN 185 HE21 0.04 0.09 -0.03 -0.04 6.97 7.04 1b9iA1 GLN 185 HE22 0.02 0.09 0.03 -0.04 7.69 7.80 1b9iA1 ASN 186 H 0.07 0.26 0.25 -0.55 8.53 8.56 1b9iA1 ASN 186 HA 0.11 -0.08 0.19 -0.75 4.76 4.23 1b9iA1 ASN 186 HB2 0.07 0.04 0.22 -0.04 2.88 3.17 1b9iA1 ASN 186 HB3 0.11 -0.02 0.00 -0.04 2.79 2.85 1b9iA1 ASN 186 HD21 0.13 0.09 -0.02 -0.04 7.03 7.19 1b9iA1 ASN 186 HD22 0.16 -0.02 -0.17 -0.04 7.74 7.68 1b9iA1 GLY 187 H 0.15 -0.06 -0.28 -0.55 8.43 7.69 1b9iA1 GLY 187 HA2 0.46 0.21 0.71 -0.51 4.01 4.89 1b9iA1 GLY 187 HA3 0.16 -0.05 0.26 -0.51 4.01 3.86 1b9iA1 LYS 188 H 0.25 0.44 -0.24 -0.55 8.42 8.32 1b9iA1 LYS 188 HA 0.12 0.05 0.38 -0.75 4.32 4.12 1b9iA1 LYS 188 HB2 0.14 0.16 -0.06 -0.04 1.87 2.06 1b9iA1 LYS 188 HB3 -0.01 -0.04 0.17 -0.04 1.79 1.88 1b9iA1 LYS 188 HG2 -0.01 -0.11 -0.10 -0.04 1.46 1.20 1b9iA1 LYS 188 HG3 -0.01 -0.31 -0.19 -0.04 1.46 0.90 1b9iA1 LYS 188 HD2 -0.16 0.26 0.10 -0.04 1.69 1.84 1b9iA1 LYS 188 HD3 -0.71 0.07 -0.03 -0.04 1.68 0.98 1b9iA1 LYS 188 HE2 -0.20 -0.18 -0.04 -0.04 2.99 2.53 1b9iA1 LYS 188 HE3 -0.31 -0.03 -0.12 -0.04 2.99 2.49 1b9iA1 LEU 189 H -0.07 0.07 0.11 -0.55 8.37 7.94 1b9iA1 LEU 189 HA -0.26 0.16 0.38 -0.75 4.35 3.87 1b9iA1 LEU 189 HB2 -0.13 -0.14 0.03 -0.04 1.64 1.37 1b9iA1 LEU 189 HB3 -0.02 0.06 -0.08 -0.04 1.64 1.56 1b9iA1 LEU 189 HG 0.00 -0.10 0.01 -0.04 1.64 1.51 1b9iA1 LEU 189 HD13 0.09 -0.03 -0.17 -0.04 0.93 0.78 1b9iA1 LEU 189 HD23 -0.76 0.06 -0.11 -0.04 0.89 0.04 1b9iA1 MET 190 H -0.16 0.11 -0.13 -0.55 8.47 7.74 1b9iA1 MET 190 HA 0.26 0.16 -0.01 -0.75 4.52 4.17 1b9iA1 MET 190 HB2 0.04 -0.06 -0.07 -0.04 2.15 2.02 1b9iA1 MET 190 HB3 0.12 0.15 0.01 -0.04 2.03 2.27 1b9iA1 MET 190 HG2 -0.14 -0.07 -0.13 -0.04 2.63 2.25 1b9iA1 MET 190 HG3 0.23 -0.03 -0.07 -0.04 2.56 2.65 1b9iA1 MET 190 HE3 0.01 0.01 -0.13 -0.04 2.10 1.94 1b9iA1 THR 191 H 0.00 0.24 0.02 -0.55 8.28 8.00 1b9iA1 THR 191 HA 0.14 0.15 0.70 -0.75 4.39 4.62 1b9iA1 THR 191 HB 0.25 0.15 -0.54 -0.04 4.32 4.14 1b9iA1 THR 191 HG23 -0.06 0.06 -0.12 -0.04 1.22 1.05 1b9iA1 ALA 192 H 0.04 0.41 -0.01 -0.55 8.40 8.28 1b9iA1 ALA 192 HA -0.09 0.18 0.57 -0.75 4.34 4.24 1b9iA1 ALA 192 HB3 -0.12 0.03 0.12 -0.04 1.41 1.40 1b9iA1 GLY 193 H 0.02 0.18 -0.14 -0.55 8.43 7.94 1b9iA1 GLY 193 HA2 0.02 -0.01 0.40 -0.51 4.01 3.92 1b9iA1 GLY 193 HA3 -0.01 0.16 0.65 -0.51 4.01 4.31 1b9iA1 GLU 194 H 0.02 0.52 -0.32 -0.55 8.60 8.27 1b9iA1 GLU 194 HA 0.04 0.03 0.78 -0.75 4.29 4.39 1b9iA1 GLU 194 HB2 0.03 0.02 0.04 -0.04 2.09 2.14 1b9iA1 GLU 194 HB3 0.03 -0.02 0.15 -0.04 1.99 2.11 1b9iA1 GLU 194 HG2 0.02 -0.05 -0.41 -0.04 2.34 1.86 1b9iA1 GLU 194 HG3 0.02 0.02 -0.02 -0.04 2.34 2.32 1b9iA1 GLY 195 H 0.07 -0.00 0.15 -0.55 8.43 8.09 1b9iA1 GLY 195 HA2 0.12 0.37 0.19 -0.51 4.01 4.18 1b9iA1 GLY 195 HA3 0.22 0.15 0.70 -0.51 4.01 4.58 1b9iA1 GLY 196 H 0.20 0.68 0.07 -0.55 8.43 8.83 1b9iA1 GLY 196 HA2 -0.36 0.07 0.31 -0.51 4.01 3.53 1b9iA1 GLY 196 HA3 -0.05 -0.01 -0.00 -0.51 4.01 3.44 1b9iA1 ALA 197 H -0.09 0.46 0.25 -0.55 8.40 8.47 1b9iA1 ALA 197 HA 0.11 0.22 0.50 -0.75 4.34 4.42 1b9iA1 ALA 197 HB3 0.05 0.02 -0.12 -0.04 1.41 1.32 1b9iA1 VAL 198 H 0.14 0.59 0.25 -0.55 8.24 8.67 1b9iA1 VAL 198 HA -0.04 0.20 1.01 -0.75 4.13 4.55 1b9iA1 VAL 198 HB 0.18 -0.03 0.08 -0.04 2.12 2.31 1b9iA1 VAL 198 HG13 -0.52 0.03 -0.11 -0.04 0.97 0.33 1b9iA1 VAL 198 HG23 0.02 -0.01 -0.06 -0.04 0.95 0.85 1b9iA1 VAL 199 H -0.11 0.81 0.34 -0.55 8.24 8.73 1b9iA1 VAL 199 HA 0.19 0.20 0.87 -0.75 4.13 4.63 1b9iA1 VAL 199 HB 0.27 0.02 -0.04 -0.04 2.12 2.33 1b9iA1 VAL 199 HG13 0.13 -0.00 -0.16 -0.04 0.97 0.90 1b9iA1 VAL 199 HG23 0.25 -0.01 -0.19 -0.04 0.95 0.95 1b9iA1 PHE 200 H 0.29 0.70 0.29 -0.55 8.34 9.07 1b9iA1 PHE 200 HA 0.07 0.21 0.90 -0.75 4.62 5.05 1b9iA1 PHE 200 HB2 0.15 -0.10 0.05 -0.04 3.15 3.22 1b9iA1 PHE 200 HB3 0.14 0.06 0.02 -0.04 3.06 3.23 1b9iA1 PHE 200 HD2 0.14 0.07 -0.19 -0.04 7.28 7.26 1b9iA1 PHE 200 HE2 0.15 0.03 -0.28 -0.04 7.38 7.25 1b9iA1 PHE 200 HZ 0.11 0.02 -0.17 -0.04 7.32 7.24 1b9iA1 PRO 201 HA 0.04 0.20 0.85 -0.51 4.44 5.02 1b9iA1 PRO 201 HB2 0.04 0.15 -0.06 -0.04 2.28 2.37 1b9iA1 PRO 201 HB3 0.03 0.01 0.03 -0.04 2.02 2.06 1b9iA1 PRO 201 HG2 0.08 0.07 -0.26 -0.04 2.03 1.88 1b9iA1 PRO 201 HG3 0.04 0.03 -0.56 -0.04 2.03 1.50 1b9iA1 PRO 201 HD2 0.15 0.02 0.09 -0.04 3.68 3.91 1b9iA1 PRO 201 HD3 0.02 0.26 -0.27 -0.04 3.65 3.62 1b9iA1 ASP 202 H 0.01 0.23 0.19 -0.55 8.40 8.29 1b9iA1 ASP 202 HA -0.03 -0.05 0.34 -0.75 4.63 4.15 1b9iA1 ASP 202 HB2 -0.01 0.06 0.22 -0.04 2.71 2.94 1b9iA1 ASP 202 HB3 0.00 0.05 0.05 -0.04 2.70 2.76 1b9iA1 GLY 203 H 0.03 0.06 0.18 -0.55 8.43 8.15 1b9iA1 GLY 203 HA2 0.04 -0.01 0.37 -0.51 4.01 3.90 1b9iA1 GLY 203 HA3 0.04 0.22 0.62 -0.51 4.01 4.38 1b9iA1 GLU 204 H 0.12 0.41 -0.11 -0.55 8.60 8.48 1b9iA1 GLU 204 HA 0.11 0.30 1.09 -0.75 4.29 5.04 1b9iA1 GLU 204 HB2 0.26 0.10 0.04 -0.04 2.09 2.45 1b9iA1 GLU 204 HB3 0.31 -0.11 0.17 -0.04 1.99 2.32 1b9iA1 GLU 204 HG2 0.10 0.04 -0.49 -0.04 2.34 1.95 1b9iA1 GLU 204 HG3 0.12 0.01 -0.12 -0.04 2.34 2.31 1b9iA1 THR 205 H 0.12 0.15 -0.19 -0.55 8.28 7.81 1b9iA1 THR 205 HA 0.08 0.05 0.34 -0.75 4.39 4.11 1b9iA1 THR 205 HB 0.08 0.03 0.05 -0.04 4.32 4.45 1b9iA1 THR 205 HG23 0.03 0.02 -0.12 -0.04 1.22 1.11 1b9iA1 GLU 206 H 0.04 0.17 -0.18 -0.55 8.60 8.08 1b9iA1 GLU 206 HA -0.02 0.06 0.40 -0.75 4.29 3.98 1b9iA1 GLU 206 HB2 0.02 0.01 0.08 -0.04 2.09 2.16 1b9iA1 GLU 206 HB3 0.02 0.10 -0.09 -0.04 1.99 1.99 1b9iA1 GLU 206 HG2 0.01 0.08 -0.03 -0.04 2.34 2.36 1b9iA1 GLU 206 HG3 -0.01 -0.04 0.06 -0.04 2.34 2.31 1b9iA1 LYS 207 H 0.06 0.20 -0.23 -0.55 8.42 7.89 1b9iA1 LYS 207 HA 0.05 0.11 0.46 -0.75 4.32 4.19 1b9iA1 LYS 207 HB2 0.23 0.07 0.13 -0.04 1.87 2.25 1b9iA1 LYS 207 HB3 0.31 0.00 -0.03 -0.04 1.79 2.04 1b9iA1 LYS 207 HG2 0.08 0.09 0.03 -0.04 1.46 1.62 1b9iA1 LYS 207 HG3 0.09 -0.07 0.02 -0.04 1.46 1.46 1b9iA1 LYS 207 HD2 0.13 -0.05 0.00 -0.04 1.69 1.72 1b9iA1 LYS 207 HD3 0.12 0.02 -0.13 -0.04 1.68 1.64 1b9iA1 LYS 207 HE2 0.05 0.05 0.03 -0.04 2.99 3.07 1b9iA1 LYS 207 HE3 0.05 0.14 0.05 -0.04 2.99 3.19 1b9iA1 TYR 208 H -0.15 0.45 -0.15 -0.55 8.29 7.89 1b9iA1 TYR 208 HA -1.48 0.01 0.34 -0.75 4.56 2.68 1b9iA1 TYR 208 HB2 -1.23 -0.03 -0.04 -0.04 3.06 1.72 1b9iA1 TYR 208 HB3 -0.55 0.17 0.14 -0.04 2.98 2.70 1b9iA1 TYR 208 HD2 -0.70 0.02 -0.12 -0.04 7.15 6.30 1b9iA1 TYR 208 HE2 -0.19 0.02 -0.15 -0.04 6.85 6.49 1b9iA1 GLU 209 H -0.23 0.56 -0.09 -0.55 8.60 8.29 1b9iA1 GLU 209 HA -0.51 -0.02 0.39 -0.75 4.29 3.39 1b9iA1 GLU 209 HB2 -0.12 0.14 0.11 -0.04 2.09 2.18 1b9iA1 GLU 209 HB3 -0.14 -0.03 -0.06 -0.04 1.99 1.71 1b9iA1 GLU 209 HG2 -0.13 0.14 0.05 -0.04 2.34 2.36 1b9iA1 GLU 209 HG3 -0.10 -0.02 -0.03 -0.04 2.34 2.15 1b9iA1 THR 210 H -0.09 0.62 -0.09 -0.55 8.28 8.17 1b9iA1 THR 210 HA -0.02 -0.00 0.57 -0.75 4.39 4.18 1b9iA1 THR 210 HB 0.01 0.07 0.16 -0.04 4.32 4.51 1b9iA1 THR 210 HG23 0.02 -0.00 -0.06 -0.04 1.22 1.13 1b9iA1 ALA 211 H -0.05 0.81 -0.12 -0.55 8.40 8.50 1b9iA1 ALA 211 HA 0.06 0.01 0.31 -0.75 4.34 3.97 1b9iA1 ALA 211 HB3 0.15 0.01 0.03 -0.04 1.41 1.56 1b9iA1 PHE 212 H -0.17 0.69 -0.12 -0.55 8.34 8.19 1b9iA1 PHE 212 HA -0.16 -0.06 0.27 -0.75 4.62 3.92 1b9iA1 PHE 212 HB2 -0.56 0.02 0.07 -0.04 3.15 2.65 1b9iA1 PHE 212 HB3 -0.28 0.13 0.09 -0.04 3.06 2.96 1b9iA1 PHE 212 HD2 -0.10 0.04 -0.23 -0.04 7.28 6.95 1b9iA1 PHE 212 HE2 0.01 0.03 -0.03 -0.04 7.38 7.35 1b9iA1 PHE 212 HZ -0.02 -0.01 -0.02 -0.04 7.32 7.23 1b9iA1 LEU 213 H 0.11 0.51 -0.23 -0.55 8.37 8.21 1b9iA1 LEU 213 HA 0.17 0.02 0.34 -0.75 4.35 4.13 1b9iA1 LEU 213 HB2 0.04 0.17 0.15 -0.04 1.64 1.96 1b9iA1 LEU 213 HB3 0.06 -0.07 -0.10 -0.04 1.64 1.49 1b9iA1 LEU 213 HG 0.06 0.11 0.03 -0.04 1.64 1.79 1b9iA1 LEU 213 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.84 1b9iA1 LEU 213 HD23 0.09 0.00 -0.27 -0.04 0.89 0.68 1b9iA1 ARG 214 H 0.04 0.80 -0.02 -0.55 8.46 8.72 1b9iA1 ARG 214 HA 0.03 0.08 0.42 -0.75 4.34 4.12 1b9iA1 ARG 214 HB2 0.04 0.03 0.03 -0.04 1.90 1.97 1b9iA1 ARG 214 HB3 0.03 -0.10 0.10 -0.04 1.80 1.79 1b9iA1 ARG 214 HG2 0.03 0.02 -0.02 -0.04 1.67 1.66 1b9iA1 ARG 214 HG3 0.03 0.10 -0.05 -0.04 1.67 1.70 1b9iA1 ARG 214 HD2 0.03 -0.06 -0.10 -0.04 3.22 3.05 1b9iA1 ARG 214 HD3 0.02 0.03 -0.03 -0.04 3.22 3.20 1b9iA1 HIS 215 H 0.09 0.51 -0.47 -0.55 8.41 8.00 1b9iA1 HIS 215 HA -0.07 0.01 0.66 -0.75 4.63 4.48 1b9iA1 HIS 215 HB2 -0.06 -0.14 0.00 -0.04 3.26 3.03 1b9iA1 HIS 215 HB3 -0.09 0.28 -0.00 -0.04 3.20 3.34 1b9iA1 HIS 215 HD2 -0.06 -0.01 -0.40 -0.04 6.97 6.45 1b9iA1 HIS 215 HE1 -1.32 -0.02 -0.05 -0.04 7.75 6.32 1b9iA1 SER 216 H -0.10 0.46 -0.28 -0.55 8.46 7.99 1b9iA1 SER 216 HA -0.30 0.05 0.92 -0.75 4.49 4.41 1b9iA1 SER 216 HB2 -0.59 0.03 0.02 -0.04 3.95 3.38 1b9iA1 SER 216 HB3 -0.09 0.11 0.22 -0.04 3.93 4.13 1b9iA1 CYS 217 H -0.05 0.74 -0.05 -0.55 8.50 8.58 1b9iA1 CYS 217 HA -0.00 0.01 0.19 -0.75 4.58 4.02 1b9iA1 CYS 217 HB2 0.10 0.10 -0.24 -0.04 2.97 2.89 1b9iA1 CYS 217 HB3 -0.02 -0.00 0.08 -0.04 2.97 2.99 1b9iA1 GLY 218 H 0.04 0.24 -0.23 -0.55 8.43 7.94 1b9iA1 GLY 218 HA2 0.07 0.02 0.09 -0.51 4.01 3.69 1b9iA1 GLY 218 HA3 0.11 0.19 0.34 -0.51 4.01 4.15 1b9iA1 ARG 219 H 0.11 0.50 -0.36 -0.55 8.46 8.16 1b9iA1 ARG 219 HA -0.03 0.15 0.70 -0.75 4.34 4.40 1b9iA1 ARG 219 HB2 0.19 0.06 -0.05 -0.04 1.90 2.05 1b9iA1 ARG 219 HB3 0.09 0.03 0.09 -0.04 1.80 1.97 1b9iA1 ARG 219 HG2 -0.02 0.17 -0.31 -0.04 1.67 1.46 1b9iA1 ARG 219 HG3 -0.22 -0.12 -0.14 -0.04 1.67 1.14 1b9iA1 ARG 219 HD2 0.20 -0.01 -0.09 -0.04 3.22 3.29 1b9iA1 ARG 219 HD3 0.09 -0.00 -0.09 -0.04 3.22 3.17 1b9iA1 PRO 220 HA 0.03 0.04 0.34 -0.51 4.44 4.34 1b9iA1 PRO 220 HB2 -0.02 -0.16 0.00 -0.04 2.28 2.06 1b9iA1 PRO 220 HB3 -0.03 0.03 0.06 -0.04 2.02 2.03 1b9iA1 PRO 220 HG2 0.00 0.03 0.12 -0.04 2.03 2.14 1b9iA1 PRO 220 HG3 -0.00 0.07 0.12 -0.04 2.03 2.18 1b9iA1 PRO 220 HD2 -0.04 -0.02 0.16 -0.04 3.68 3.74 1b9iA1 PRO 220 HD3 0.01 0.37 0.40 -0.04 3.65 4.38 1b9iA1 ARG 221 H -0.07 0.11 0.17 -0.55 8.46 8.11 1b9iA1 ARG 221 HA 0.09 0.10 0.20 -0.75 4.34 3.98 1b9iA1 ARG 221 HB2 -0.37 -0.03 0.15 -0.04 1.90 1.61 1b9iA1 ARG 221 HB3 -0.16 0.00 -0.03 -0.04 1.80 1.57 1b9iA1 ARG 221 HG2 -0.08 -0.01 0.03 -0.04 1.67 1.57 1b9iA1 ARG 221 HG3 -0.25 -0.01 -0.00 -0.04 1.67 1.36 1b9iA1 ARG 221 HD2 -0.08 0.05 -0.03 -0.04 3.22 3.11 1b9iA1 ARG 221 HD3 -0.03 -0.02 0.07 -0.04 3.22 3.21 1b9iA1 ASP 222 H -0.06 -0.04 -0.31 -0.55 8.40 7.44 1b9iA1 ASP 222 HA -0.05 0.28 1.00 -0.75 4.63 5.10 1b9iA1 ASP 222 HB2 -0.06 -0.05 -0.04 -0.04 2.71 2.52 1b9iA1 ASP 222 HB3 -0.04 -0.00 0.09 -0.04 2.70 2.70 1b9iA1 ASP 223 H -0.03 0.50 -0.18 -0.55 8.40 8.14 1b9iA1 ASP 223 HA -0.01 -0.03 0.67 -0.75 4.63 4.51 1b9iA1 ASP 223 HB2 -0.02 0.04 0.12 -0.04 2.71 2.82 1b9iA1 ASP 223 HB3 -0.07 0.22 0.03 -0.04 2.70 2.85 1b9iA1 ARG 224 H -0.04 0.05 0.20 -0.55 8.46 8.13 1b9iA1 ARG 224 HA -0.16 0.22 0.71 -0.75 4.34 4.36 1b9iA1 ARG 224 HB2 -0.04 -0.02 0.04 -0.04 1.90 1.84 1b9iA1 ARG 224 HB3 -0.07 0.00 0.06 -0.04 1.80 1.75 1b9iA1 ARG 224 HG2 -0.04 0.04 -0.02 -0.04 1.67 1.61 1b9iA1 ARG 224 HG3 -0.04 0.12 -0.18 -0.04 1.67 1.53 1b9iA1 ARG 224 HD2 -0.02 -0.02 0.00 -0.04 3.22 3.14 1b9iA1 ARG 224 HD3 -0.02 0.01 -0.01 -0.04 3.22 3.16 1b9iA1 ARG 225 H -0.08 -0.01 0.13 -0.55 8.46 7.95 1b9iA1 ARG 225 HA -0.22 0.34 1.03 -0.75 4.34 4.74 1b9iA1 ARG 225 HB2 -0.12 -0.01 0.10 -0.04 1.90 1.82 1b9iA1 ARG 225 HB3 -0.12 0.06 0.15 -0.04 1.80 1.85 1b9iA1 ARG 225 HG2 0.07 -0.14 -0.06 -0.04 1.67 1.49 1b9iA1 ARG 225 HG3 0.18 0.03 -0.00 -0.04 1.67 1.84 1b9iA1 ARG 225 HD2 0.01 0.03 -0.03 -0.04 3.22 3.19 1b9iA1 ARG 225 HD3 -0.03 0.10 -0.29 -0.04 3.22 2.96 1b9iA1 TYR 226 H -0.46 0.08 -0.25 -0.55 8.29 7.11 1b9iA1 TYR 226 HA -0.27 0.04 0.15 -0.75 4.56 3.73 1b9iA1 TYR 226 HB2 -0.10 0.17 0.20 -0.04 3.06 3.29 1b9iA1 TYR 226 HB3 0.15 -0.01 0.14 -0.04 2.98 3.22 1b9iA1 TYR 226 HD2 0.07 0.06 -0.18 -0.04 7.15 7.06 1b9iA1 TYR 226 HE2 0.03 -0.01 -0.06 -0.04 6.85 6.77 1b9iA1 PHE 227 H -0.05 -0.07 -0.20 -0.55 8.34 7.46 1b9iA1 PHE 227 HA 0.01 0.21 0.55 -0.75 4.62 4.64 1b9iA1 PHE 227 HB2 -0.07 -0.12 0.15 -0.04 3.15 3.07 1b9iA1 PHE 227 HB3 -0.03 0.07 0.10 -0.04 3.06 3.16 1b9iA1 PHE 227 HD2 -0.02 -0.04 -0.01 -0.04 7.28 7.17 1b9iA1 PHE 227 HE2 0.00 -0.01 -0.01 -0.04 7.38 7.32 1b9iA1 PHE 227 HZ 0.01 -0.00 -0.01 -0.04 7.32 7.27 1b9iA1 HIS 228 H 0.06 0.41 -0.13 -0.55 8.41 8.20 1b9iA1 HIS 228 HA 0.08 0.12 0.32 -0.75 4.63 4.40 1b9iA1 HIS 228 HB2 0.05 -0.05 0.06 -0.04 3.26 3.29 1b9iA1 HIS 228 HB3 0.05 0.09 -0.06 -0.04 3.20 3.24 1b9iA1 HIS 228 HD2 0.08 0.20 0.05 -0.04 6.97 7.25 1b9iA1 HIS 228 HE1 0.13 -0.04 -0.06 -0.04 7.75 7.73 1b9iA1 LYS 229 H 0.09 0.72 0.44 -0.55 8.42 9.12 1b9iA1 LYS 229 HA 0.08 0.11 0.50 -0.75 4.32 4.26 1b9iA1 LYS 229 HB2 0.04 -0.03 0.13 -0.04 1.87 1.97 1b9iA1 LYS 229 HB3 0.03 -0.06 0.06 -0.04 1.79 1.78 1b9iA1 LYS 229 HG2 0.04 0.16 0.22 -0.04 1.46 1.83 1b9iA1 LYS 229 HG3 0.01 -0.11 0.07 -0.04 1.46 1.39 1b9iA1 LYS 229 HD2 0.00 -0.07 0.02 -0.04 1.69 1.60 1b9iA1 LYS 229 HD3 0.05 0.05 -0.09 -0.04 1.68 1.65 1b9iA1 LYS 229 HE2 0.05 0.27 0.09 -0.04 2.99 3.37 1b9iA1 LYS 229 HE3 -0.01 -0.10 0.06 -0.04 2.99 2.89 1b9iA1 ILE 230 H 0.08 0.22 0.19 -0.55 8.25 8.18 1b9iA1 ILE 230 HA 0.04 0.17 0.86 -0.75 4.18 4.50 1b9iA1 ILE 230 HB 0.03 0.01 0.07 -0.04 1.89 1.96 1b9iA1 ILE 230 HG12 0.05 -0.14 -0.02 -0.04 1.49 1.33 1b9iA1 ILE 230 HG13 0.04 0.20 -0.26 -0.04 1.21 1.15 1b9iA1 ILE 230 HG23 0.02 -0.01 -0.17 -0.04 0.93 0.73 1b9iA1 ILE 230 HD13 0.03 -0.02 -0.05 -0.04 0.88 0.79 1b9iA1 ALA 231 H 0.02 0.12 0.10 -0.55 8.40 8.10 1b9iA1 ALA 231 HA 0.01 0.06 0.37 -0.75 4.34 4.03 1b9iA1 ALA 231 HB3 0.01 0.01 0.07 -0.04 1.41 1.46 1b9iA1 GLY 232 H -0.00 0.21 0.16 -0.55 8.43 8.25 1b9iA1 GLY 232 HA2 -0.00 0.04 0.31 -0.51 4.01 3.85 1b9iA1 GLY 232 HA3 0.00 0.16 0.66 -0.51 4.01 4.32 1b9iA1 SER 233 H -0.03 0.66 0.33 -0.55 8.46 8.87 1b9iA1 SER 233 HA -0.05 0.12 0.55 -0.75 4.49 4.35 1b9iA1 SER 233 HB2 -0.06 0.13 -0.25 -0.04 3.95 3.72 1b9iA1 SER 233 HB3 -0.10 -0.02 -0.10 -0.04 3.93 3.66 1b9iA1 ASN 234 H -0.09 0.23 0.15 -0.55 8.53 8.28 1b9iA1 ASN 234 HA -0.12 0.27 0.88 -0.75 4.76 5.04 1b9iA1 ASN 234 HB2 -0.03 0.06 0.02 -0.04 2.88 2.88 1b9iA1 ASN 234 HB3 -0.04 -0.00 0.18 -0.04 2.79 2.88 1b9iA1 ASN 234 HD21 0.05 -0.03 -0.01 -0.04 7.03 7.00 1b9iA1 ASN 234 HD22 0.01 0.03 0.00 -0.04 7.74 7.75 1b9iA1 MET 235 H -0.17 0.84 0.25 -0.55 8.47 8.84 1b9iA1 MET 235 HA -0.01 0.16 0.81 -0.75 4.52 4.73 1b9iA1 MET 235 HB2 0.14 0.12 0.08 -0.04 2.15 2.44 1b9iA1 MET 235 HB3 0.13 -0.27 0.17 -0.04 2.03 2.01 1b9iA1 MET 235 HG2 -0.37 -0.06 -0.07 -0.04 2.63 2.08 1b9iA1 MET 235 HG3 -0.16 -0.00 -0.54 -0.04 2.56 1.82 1b9iA1 MET 235 HE3 -0.07 -0.00 -0.14 -0.04 2.10 1.85 1b9iA1 ARG 236 H -0.06 0.13 -0.00 -0.55 8.46 7.97 1b9iA1 ARG 236 HA 0.14 0.12 0.34 -0.75 4.34 4.19 1b9iA1 ARG 236 HB2 0.05 -0.02 0.09 -0.04 1.90 1.97 1b9iA1 ARG 236 HB3 0.09 -0.02 -0.01 -0.04 1.80 1.81 1b9iA1 ARG 236 HG2 -0.42 0.06 0.05 -0.04 1.67 1.31 1b9iA1 ARG 236 HG3 -0.32 0.08 0.16 -0.04 1.67 1.56 1b9iA1 ARG 236 HD2 -0.03 -0.12 0.03 -0.04 3.22 3.07 1b9iA1 ARG 236 HD3 -0.10 0.12 0.05 -0.04 3.22 3.24 1b9iA1 LEU 237 H 0.15 0.21 0.11 -0.55 8.37 8.30 1b9iA1 LEU 237 HA 0.10 0.10 0.59 -0.75 4.35 4.39 1b9iA1 LEU 237 HB2 0.12 0.04 -0.35 -0.04 1.64 1.42 1b9iA1 LEU 237 HB3 0.11 -0.04 -0.09 -0.04 1.64 1.57 1b9iA1 LEU 237 HG 0.04 0.10 -0.15 -0.04 1.64 1.59 1b9iA1 LEU 237 HD13 0.06 0.03 0.01 -0.04 0.93 0.98 1b9iA1 LEU 237 HD23 -0.03 -0.01 -0.11 -0.04 0.89 0.70 1b9iA1 ASN 238 H 0.09 0.14 0.14 -0.55 8.53 8.36 1b9iA1 ASN 238 HA 0.14 0.14 0.64 -0.75 4.76 4.93 1b9iA1 ASN 238 HB2 0.18 0.11 0.21 -0.04 2.88 3.34 1b9iA1 ASN 238 HB3 0.15 0.10 0.13 -0.04 2.79 3.13 1b9iA1 ASN 238 HD21 0.07 0.06 0.09 -0.04 7.03 7.22 1b9iA1 ASN 238 HD22 0.10 0.09 0.13 -0.04 7.74 8.02 1b9iA1 GLU 239 H 0.02 0.75 0.22 -0.55 8.60 9.04 1b9iA1 GLU 239 HA -0.02 -0.04 0.33 -0.75 4.29 3.81 1b9iA1 GLU 239 HB2 -0.24 0.14 0.06 -0.04 2.09 2.02 1b9iA1 GLU 239 HB3 -0.11 -0.01 0.01 -0.04 1.99 1.84 1b9iA1 GLU 239 HG2 0.07 -0.07 -0.43 -0.04 2.34 1.86 1b9iA1 GLU 239 HG3 0.09 0.19 -0.36 -0.04 2.34 2.22 1b9iA1 PHE 240 H -0.22 0.14 -0.11 -0.55 8.34 7.60 1b9iA1 PHE 240 HA -0.09 0.13 0.53 -0.75 4.62 4.44 1b9iA1 PHE 240 HB2 -0.09 -0.09 0.12 -0.04 3.15 3.05 1b9iA1 PHE 240 HB3 -0.13 0.09 0.04 -0.04 3.06 3.02 1b9iA1 PHE 240 HD2 -0.17 -0.01 0.06 -0.04 7.28 7.12 1b9iA1 PHE 240 HE2 -0.57 0.04 0.02 -0.04 7.38 6.83 1b9iA1 PHE 240 HZ -2.39 0.07 0.00 -0.04 7.32 4.97 1b9iA1 SER 241 H 0.10 0.07 -0.13 -0.55 8.46 7.96 1b9iA1 SER 241 HA -0.05 0.09 0.41 -0.75 4.49 4.18 1b9iA1 SER 241 HB2 0.00 0.03 0.12 -0.04 3.95 4.06 1b9iA1 SER 241 HB3 -0.05 0.11 0.09 -0.04 3.93 4.04 1b9iA1 ALA 242 H -0.06 0.40 -0.29 -0.55 8.40 7.91 1b9iA1 ALA 242 HA -0.40 0.03 0.19 -0.75 4.34 3.39 1b9iA1 ALA 242 HB3 -0.03 0.04 -0.16 -0.04 1.41 1.22 1b9iA1 SER 243 H -0.06 0.48 -0.25 -0.55 8.46 8.09 1b9iA1 SER 243 HA -0.03 0.00 0.26 -0.75 4.49 3.97 1b9iA1 SER 243 HB2 -0.00 -0.07 0.04 -0.04 3.95 3.87 1b9iA1 SER 243 HB3 -0.02 -0.00 0.12 -0.04 3.93 3.99 1b9iA1 VAL 244 H -0.08 0.51 -0.14 -0.55 8.24 7.97 1b9iA1 VAL 244 HA -0.07 -0.02 0.49 -0.75 4.13 3.77 1b9iA1 VAL 244 HB -0.12 0.11 0.22 -0.04 2.12 2.29 1b9iA1 VAL 244 HG13 -0.11 0.00 0.06 -0.04 0.97 0.88 1b9iA1 VAL 244 HG23 -0.07 0.01 0.03 -0.04 0.95 0.89 1b9iA1 LEU 245 H -0.31 0.49 -0.23 -0.55 8.37 7.77 1b9iA1 LEU 245 HA -0.34 -0.00 -0.07 -0.75 4.35 3.18 1b9iA1 LEU 245 HB2 -0.92 0.12 0.07 -0.04 1.64 0.86 1b9iA1 LEU 245 HB3 -1.71 -0.02 -0.23 -0.04 1.64 -0.37 1b9iA1 LEU 245 HG -1.61 -0.02 -0.20 -0.04 1.64 -0.23 1b9iA1 LEU 245 HD13 -0.44 -0.01 -0.33 -0.04 0.93 0.12 1b9iA1 LEU 245 HD23 -0.74 -0.01 -0.18 -0.04 0.89 -0.08 1b9iA1 ARG 246 H -0.16 0.56 -0.12 -0.55 8.46 8.18 1b9iA1 ARG 246 HA 0.22 0.02 0.63 -0.75 4.34 4.46 1b9iA1 ARG 246 HB2 0.03 0.17 0.17 -0.04 1.90 2.23 1b9iA1 ARG 246 HB3 0.09 -0.03 0.03 -0.04 1.80 1.85 1b9iA1 ARG 246 HG2 0.33 -0.05 0.01 -0.04 1.67 1.91 1b9iA1 ARG 246 HG3 0.13 0.14 0.07 -0.04 1.67 1.96 1b9iA1 ARG 246 HD2 0.12 0.02 0.02 -0.04 3.22 3.33 1b9iA1 ARG 246 HD3 0.06 0.01 0.01 -0.04 3.22 3.25 1b9iA1 ALA 247 H -0.02 0.43 -0.12 -0.55 8.40 8.14 1b9iA1 ALA 247 HA 0.03 0.05 0.48 -0.75 4.34 4.14 1b9iA1 ALA 247 HB3 -0.00 0.02 -0.05 -0.04 1.41 1.34 1b9iA1 GLN 248 H -0.05 0.42 -0.15 -0.55 8.47 8.14 1b9iA1 GLN 248 HA -0.01 0.08 0.57 -0.75 4.36 4.26 1b9iA1 GLN 248 HB2 -0.08 0.07 0.08 -0.04 2.15 2.18 1b9iA1 GLN 248 HB3 -0.00 -0.08 0.05 -0.04 2.02 1.95 1b9iA1 GLN 248 HG2 -0.08 0.03 0.05 -0.04 2.40 2.35 1b9iA1 GLN 248 HG3 -0.12 0.16 -0.06 -0.04 2.39 2.33 1b9iA1 GLN 248 HE21 -0.24 0.26 0.17 -0.04 6.97 7.13 1b9iA1 GLN 248 HE22 -0.09 -0.14 0.07 -0.04 7.69 7.49 1b9iA1 LEU 249 H 0.05 0.58 -0.10 -0.55 8.37 8.35 1b9iA1 LEU 249 HA 0.07 -0.02 0.27 -0.75 4.35 3.91 1b9iA1 LEU 249 HB2 0.20 0.15 0.12 -0.04 1.64 2.07 1b9iA1 LEU 249 HB3 0.10 0.06 -0.35 -0.04 1.64 1.41 1b9iA1 LEU 249 HG 0.30 -0.03 -0.06 -0.04 1.64 1.81 1b9iA1 LEU 249 HD13 0.09 0.01 -0.20 -0.04 0.93 0.78 1b9iA1 LEU 249 HD23 -0.34 -0.02 0.01 -0.04 0.89 0.50 1b9iA1 ALA 250 H 0.06 0.28 -0.47 -0.55 8.40 7.72 1b9iA1 ALA 250 HA 0.08 0.07 0.71 -0.75 4.34 4.45 1b9iA1 ALA 250 HB3 0.05 0.03 0.06 -0.04 1.41 1.52 1b9iA1 ARG 251 H 0.07 0.45 -0.25 -0.55 8.46 8.17 1b9iA1 ARG 251 HA 0.08 0.15 0.89 -0.75 4.34 4.71 1b9iA1 ARG 251 HB2 0.11 0.12 -0.07 -0.04 1.90 2.01 1b9iA1 ARG 251 HB3 0.10 -0.05 0.11 -0.04 1.80 1.92 1b9iA1 ARG 251 HG2 0.05 -0.03 -0.04 -0.04 1.67 1.61 1b9iA1 ARG 251 HG3 0.05 0.13 0.05 -0.04 1.67 1.86 1b9iA1 ARG 251 HD2 0.05 0.04 -0.01 -0.04 3.22 3.26 1b9iA1 ARG 251 HD3 0.06 -0.01 -0.02 -0.04 3.22 3.21 1b9iA1 LEU 252 H 0.08 0.34 -0.28 -0.55 8.37 7.96 1b9iA1 LEU 252 HA 0.13 0.12 0.36 -0.75 4.35 4.21 1b9iA1 LEU 252 HB2 0.06 0.02 0.09 -0.04 1.64 1.76 1b9iA1 LEU 252 HB3 0.01 0.05 0.15 -0.04 1.64 1.81 1b9iA1 LEU 252 HG 0.11 0.03 -0.39 -0.04 1.64 1.35 1b9iA1 LEU 252 HD13 0.13 0.02 -0.15 -0.04 0.93 0.89 1b9iA1 LEU 252 HD23 -0.00 -0.02 -0.23 -0.04 0.89 0.60 1b9iA1 ASP 253 H 0.15 0.20 -0.09 -0.55 8.40 8.11 1b9iA1 ASP 253 HA 0.12 0.11 0.35 -0.75 4.63 4.45 1b9iA1 ASP 253 HB2 0.12 0.01 0.09 -0.04 2.71 2.88 1b9iA1 ASP 253 HB3 0.07 0.03 0.00 -0.04 2.70 2.76 1b9iA1 GLU 254 H 0.09 0.15 -0.28 -0.55 8.60 8.01 1b9iA1 GLU 254 HA 0.07 0.03 0.47 -0.75 4.29 4.11 1b9iA1 GLU 254 HB2 0.06 -0.01 0.07 -0.04 2.09 2.17 1b9iA1 GLU 254 HB3 0.07 0.02 0.08 -0.04 1.99 2.13 1b9iA1 GLU 254 HG2 0.08 0.08 -0.11 -0.04 2.34 2.36 1b9iA1 GLU 254 HG3 0.07 -0.03 -0.06 -0.04 2.34 2.28 1b9iA1 GLN 255 H 0.11 0.40 -0.21 -0.55 8.47 8.22 1b9iA1 GLN 255 HA 0.11 0.03 0.62 -0.75 4.36 4.37 1b9iA1 GLN 255 HB2 0.15 0.12 0.23 -0.04 2.15 2.61 1b9iA1 GLN 255 HB3 0.13 0.01 0.07 -0.04 2.02 2.19 1b9iA1 GLN 255 HG2 0.22 -0.03 0.06 -0.04 2.40 2.60 1b9iA1 GLN 255 HG3 0.16 -0.00 0.06 -0.04 2.39 2.56 1b9iA1 GLN 255 HE21 0.24 -0.06 -0.01 -0.04 6.97 7.10 1b9iA1 GLN 255 HE22 0.29 -0.02 -0.00 -0.04 7.69 7.91 1b9iA1 ILE 256 H 0.09 0.52 -0.02 -0.55 8.25 8.29 1b9iA1 ILE 256 HA 0.10 0.12 0.42 -0.75 4.18 4.07 1b9iA1 ILE 256 HB 0.09 0.11 0.11 -0.04 1.89 2.16 1b9iA1 ILE 256 HG12 0.06 0.11 0.06 -0.04 1.49 1.69 1b9iA1 ILE 256 HG13 0.09 0.09 0.03 -0.04 1.21 1.37 1b9iA1 ILE 256 HG23 0.10 0.00 -0.11 -0.04 0.93 0.88 1b9iA1 ILE 256 HD13 0.11 -0.02 -0.08 -0.04 0.88 0.86 1b9iA1 ALA 257 H 0.08 0.31 -0.23 -0.55 8.40 8.02 1b9iA1 ALA 257 HA 0.09 0.01 0.58 -0.75 4.34 4.26 1b9iA1 ALA 257 HB3 0.06 0.03 0.15 -0.04 1.41 1.61 1b9iA1 VAL 258 H 0.07 0.51 0.02 -0.55 8.24 8.30 1b9iA1 VAL 258 HA 0.06 -0.06 0.43 -0.75 4.13 3.80 1b9iA1 VAL 258 HB 0.08 0.13 0.30 -0.04 2.12 2.58 1b9iA1 VAL 258 HG13 0.06 0.05 0.09 -0.04 0.97 1.14 1b9iA1 VAL 258 HG23 0.06 0.00 0.13 -0.04 0.95 1.10 1b9iA1 ARG 259 H 0.07 0.53 -0.07 -0.55 8.46 8.43 1b9iA1 ARG 259 HA 0.01 0.22 0.32 -0.75 4.34 4.14 1b9iA1 ARG 259 HB2 0.12 0.09 0.14 -0.04 1.90 2.20 1b9iA1 ARG 259 HB3 -0.02 -0.08 -0.00 -0.04 1.80 1.65 1b9iA1 ARG 259 HG2 0.04 -0.08 -0.14 -0.04 1.67 1.44 1b9iA1 ARG 259 HG3 0.05 0.12 -0.02 -0.04 1.67 1.77 1b9iA1 ARG 259 HD2 0.00 0.13 0.03 -0.04 3.22 3.34 1b9iA1 ARG 259 HD3 0.02 0.04 0.09 -0.04 3.22 3.33 1b9iA1 ASP 260 H 0.11 0.56 -0.20 -0.55 8.40 8.32 1b9iA1 ASP 260 HA -0.05 -0.03 0.54 -0.75 4.63 4.34 1b9iA1 ASP 260 HB2 0.23 0.21 0.25 -0.04 2.71 3.36 1b9iA1 ASP 260 HB3 0.13 0.01 0.25 -0.04 2.70 3.05 1b9iA1 GLU 261 H 0.06 0.51 -0.00 -0.55 8.60 8.62 1b9iA1 GLU 261 HA 0.04 -0.04 0.23 -0.75 4.29 3.76 1b9iA1 GLU 261 HB2 0.04 0.26 0.21 -0.04 2.09 2.55 1b9iA1 GLU 261 HB3 0.03 -0.11 0.02 -0.04 1.99 1.89 1b9iA1 GLU 261 HG2 0.05 -0.08 0.08 -0.04 2.34 2.35 1b9iA1 GLU 261 HG3 0.05 0.14 0.06 -0.04 2.34 2.54 1b9iA1 ARG 262 H 0.03 0.62 -0.03 -0.55 8.46 8.54 1b9iA1 ARG 262 HA 0.02 -0.05 0.65 -0.75 4.34 4.20 1b9iA1 ARG 262 HB2 0.05 0.19 0.20 -0.04 1.90 2.30 1b9iA1 ARG 262 HB3 0.06 -0.10 0.06 -0.04 1.80 1.77 1b9iA1 ARG 262 HG2 0.04 -0.08 0.05 -0.04 1.67 1.64 1b9iA1 ARG 262 HG3 0.05 0.17 -0.09 -0.04 1.67 1.77 1b9iA1 ARG 262 HD2 0.04 0.04 -0.15 -0.04 3.22 3.10 1b9iA1 ARG 262 HD3 0.02 -0.15 -0.07 -0.04 3.22 2.98 1b9iA1 TRP 263 H 0.10 0.67 -0.10 -0.55 7.97 8.09 1b9iA1 TRP 263 HA -0.07 -0.04 0.28 -0.75 4.62 4.03 1b9iA1 TRP 263 HB2 -0.42 0.08 0.08 -0.04 3.23 2.93 1b9iA1 TRP 263 HB3 -0.30 0.13 0.10 -0.04 3.23 3.12 1b9iA1 TRP 263 HD1 0.16 0.01 -0.12 -0.04 7.22 7.23 1b9iA1 TRP 263 HE1 0.11 0.02 -0.07 -0.04 10.20 10.22 1b9iA1 TRP 263 HE3 0.00 0.02 -0.00 -0.04 7.59 7.57 1b9iA1 TRP 263 HZ2 0.09 0.25 0.04 -0.04 7.44 7.78 1b9iA1 TRP 263 HZ3 0.11 -0.01 -0.08 -0.04 7.13 7.11 1b9iA1 TRP 263 HH2 0.16 0.13 0.08 -0.04 7.19 7.51 1b9iA1 THR 264 H 0.07 0.50 -0.06 -0.55 8.28 8.24 1b9iA1 THR 264 HA -0.16 0.01 0.63 -0.75 4.39 4.11 1b9iA1 THR 264 HB -0.00 0.23 0.19 -0.04 4.32 4.69 1b9iA1 THR 264 HG23 -0.03 -0.03 -0.10 -0.04 1.22 1.03 1b9iA1 LEU 265 H -0.06 0.45 -0.12 -0.55 8.37 8.08 1b9iA1 LEU 265 HA -0.10 0.00 0.46 -0.75 4.35 3.96 1b9iA1 LEU 265 HB2 -0.06 -0.01 0.13 -0.04 1.64 1.67 1b9iA1 LEU 265 HB3 -0.08 0.21 0.19 -0.04 1.64 1.92 1b9iA1 LEU 265 HG -0.20 0.03 -0.36 -0.04 1.64 1.07 1b9iA1 LEU 265 HD13 -0.07 -0.02 0.04 -0.04 0.93 0.84 1b9iA1 LEU 265 HD23 -0.29 -0.01 -0.02 -0.04 0.89 0.52 1b9iA1 LEU 266 H -0.14 0.56 0.07 -0.55 8.37 8.31 1b9iA1 LEU 266 HA -0.16 0.04 0.48 -0.75 4.35 3.95 1b9iA1 LEU 266 HB2 -0.01 0.07 0.06 -0.04 1.64 1.72 1b9iA1 LEU 266 HB3 -0.05 -0.01 0.06 -0.04 1.64 1.60 1b9iA1 LEU 266 HG -0.05 -0.02 -0.19 -0.04 1.64 1.33 1b9iA1 LEU 266 HD13 -0.03 -0.01 -0.01 -0.04 0.93 0.84 1b9iA1 LEU 266 HD23 0.24 -0.00 -0.12 -0.04 0.89 0.96 1b9iA1 SER 267 H -0.87 0.72 0.01 -0.55 8.46 7.77 1b9iA1 SER 267 HA -0.83 -0.01 0.40 -0.75 4.49 3.29 1b9iA1 SER 267 HB2 -2.08 0.09 0.16 -0.04 3.95 2.08 1b9iA1 SER 267 HB3 -0.66 0.03 0.05 -0.04 3.93 3.31 1b9iA1 ARG 268 H -0.30 0.40 -0.37 -0.55 8.46 7.65 1b9iA1 ARG 268 HA -0.14 0.03 0.63 -0.75 4.34 4.11 1b9iA1 ARG 268 HB2 -0.11 -0.05 0.09 -0.04 1.90 1.79 1b9iA1 ARG 268 HB3 -0.13 0.19 0.16 -0.04 1.80 1.98 1b9iA1 ARG 268 HG2 -0.06 0.03 -0.17 -0.04 1.67 1.43 1b9iA1 ARG 268 HG3 -0.06 -0.04 -0.07 -0.04 1.67 1.46 1b9iA1 ARG 268 HD2 -0.03 0.00 -0.03 -0.04 3.22 3.12 1b9iA1 ARG 268 HD3 -0.05 -0.02 -0.01 -0.04 3.22 3.10 1b9iA1 LEU 269 H -0.15 0.53 -0.01 -0.55 8.37 8.18 1b9iA1 LEU 269 HA -0.06 -0.02 0.38 -0.75 4.35 3.90 1b9iA1 LEU 269 HB2 -0.14 0.13 0.27 -0.04 1.64 1.86 1b9iA1 LEU 269 HB3 -0.07 -0.06 0.06 -0.04 1.64 1.53 1b9iA1 LEU 269 HG -0.12 0.34 0.15 -0.04 1.64 1.97 1b9iA1 LEU 269 HD13 -0.28 -0.04 -0.10 -0.04 0.93 0.47 1b9iA1 LEU 269 HD23 0.08 -0.03 0.02 -0.04 0.89 0.91 1b9iA1 LEU 270 H -0.19 0.59 -0.21 -0.55 8.37 8.02 1b9iA1 LEU 270 HA -0.18 0.01 0.34 -0.75 4.35 3.77 1b9iA1 LEU 270 HB2 -0.23 0.11 0.11 -0.04 1.64 1.59 1b9iA1 LEU 270 HB3 -0.18 0.00 -0.18 -0.04 1.64 1.24 1b9iA1 LEU 270 HG -0.62 -0.02 -0.12 -0.04 1.64 0.82 1b9iA1 LEU 270 HD13 -0.25 0.00 -0.09 -0.04 0.93 0.55 1b9iA1 LEU 270 HD23 -0.05 -0.01 -0.21 -0.04 0.89 0.57 1b9iA1 GLY 271 H -0.13 0.47 -0.13 -0.55 8.43 8.08 1b9iA1 GLY 271 HA2 -0.04 0.17 0.55 -0.51 4.01 4.18 1b9iA1 GLY 271 HA3 -0.07 -0.03 0.43 -0.51 4.01 3.83 1b9iA1 ALA 272 H -0.07 0.30 -0.53 -0.55 8.40 7.56 1b9iA1 ALA 272 HA -0.03 -0.04 0.40 -0.75 4.34 3.91 1b9iA1 ALA 272 HB3 -0.04 0.06 0.05 -0.04 1.41 1.44 1b9iA1 ILE 273 H -0.06 0.55 -0.31 -0.55 8.25 7.88 1b9iA1 ILE 273 HA -0.03 0.01 0.72 -0.75 4.18 4.13 1b9iA1 ILE 273 HB -0.07 0.05 0.15 -0.04 1.89 1.98 1b9iA1 ILE 273 HG12 -0.05 -0.06 0.00 -0.04 1.49 1.34 1b9iA1 ILE 273 HG13 -0.08 0.15 0.11 -0.04 1.21 1.35 1b9iA1 ILE 273 HG23 -0.03 0.03 0.07 -0.04 0.93 0.96 1b9iA1 ILE 273 HD13 -0.12 -0.03 -0.07 -0.04 0.88 0.62 1b9iA1 ASP 274 H -0.01 0.07 0.17 -0.55 8.40 8.08 1b9iA1 ASP 274 HA -0.00 0.16 0.66 -0.75 4.63 4.69 1b9iA1 ASP 274 HB2 0.00 0.01 -0.10 -0.04 2.71 2.59 1b9iA1 ASP 274 HB3 0.00 -0.05 0.06 -0.04 2.70 2.67 1b9iA1 GLY 275 H 0.02 0.11 0.05 -0.55 8.43 8.07 1b9iA1 GLY 275 HA2 0.03 -0.04 0.34 -0.51 4.01 3.83 1b9iA1 GLY 275 HA3 0.03 0.20 0.78 -0.51 4.01 4.50 1b9iA1 VAL 276 H 0.02 0.33 -0.59 -0.55 8.24 7.44 1b9iA1 VAL 276 HA 0.11 0.27 0.73 -0.75 4.13 4.48 1b9iA1 VAL 276 HB -0.04 0.25 0.12 -0.04 2.12 2.41 1b9iA1 VAL 276 HG13 -0.09 -0.05 -0.28 -0.04 0.97 0.51 1b9iA1 VAL 276 HG23 -0.00 -0.01 -0.15 -0.04 0.95 0.75 1b9iA1 VAL 277 H 0.15 0.50 0.24 -0.55 8.24 8.58 1b9iA1 VAL 277 HA 0.07 0.24 0.93 -0.75 4.13 4.61 1b9iA1 VAL 277 HB 0.14 -0.14 0.19 -0.04 2.12 2.26 1b9iA1 VAL 277 HG13 0.10 0.03 -0.10 -0.04 0.97 0.96 1b9iA1 VAL 277 HG23 0.07 0.02 -0.19 -0.04 0.95 0.81 1b9iA1 PRO 278 HA 0.40 0.06 0.46 -0.51 4.44 4.85 1b9iA1 PRO 278 HB2 0.09 0.09 0.09 -0.04 2.28 2.50 1b9iA1 PRO 278 HB3 0.01 -0.04 0.10 -0.04 2.02 2.05 1b9iA1 PRO 278 HG2 0.01 -0.03 0.07 -0.04 2.03 2.04 1b9iA1 PRO 278 HG3 -0.12 0.28 0.17 -0.04 2.03 2.32 1b9iA1 PRO 278 HD2 0.02 0.18 0.21 -0.04 3.68 4.05 1b9iA1 PRO 278 HD3 -0.01 0.13 -0.22 -0.04 3.65 3.51 1b9iA1 GLN 279 H 0.50 0.63 0.35 -0.55 8.47 9.41 1b9iA1 GLN 279 HA -0.04 0.06 0.54 -0.75 4.36 4.16 1b9iA1 GLN 279 HB2 0.20 -0.10 0.14 -0.04 2.15 2.35 1b9iA1 GLN 279 HB3 0.23 -0.06 0.13 -0.04 2.02 2.27 1b9iA1 GLN 279 HG2 -0.13 0.21 0.02 -0.04 2.40 2.46 1b9iA1 GLN 279 HG3 -0.74 0.02 0.06 -0.04 2.39 1.68 1b9iA1 GLN 279 HE21 0.03 0.09 -0.01 -0.04 6.97 7.04 1b9iA1 GLN 279 HE22 -0.18 0.46 0.15 -0.04 7.69 8.09 1b9iA1 GLY 280 H -0.13 0.82 0.38 -0.55 8.43 8.95 1b9iA1 GLY 280 HA2 0.09 0.12 0.35 -0.51 4.01 4.06 1b9iA1 GLY 280 HA3 0.03 -0.14 0.18 -0.51 4.01 3.56 1b9iA1 GLY 281 H 0.09 0.07 0.12 -0.55 8.43 8.16 1b9iA1 GLY 281 HA2 0.13 0.22 0.69 -0.51 4.01 4.53 1b9iA1 GLY 281 HA3 0.12 0.03 0.30 -0.51 4.01 3.95 1b9iA1 ASP 282 H 0.08 0.41 0.01 -0.55 8.40 8.35 1b9iA1 ASP 282 HA 0.07 0.04 0.40 -0.75 4.63 4.39 1b9iA1 ASP 282 HB2 0.11 0.18 0.14 -0.04 2.71 3.11 1b9iA1 ASP 282 HB3 0.16 0.04 0.06 -0.04 2.70 2.92 1b9iA1 VAL 283 H 0.01 0.16 0.10 -0.55 8.24 7.97 1b9iA1 VAL 283 HA -0.01 0.26 0.66 -0.75 4.13 4.28 1b9iA1 VAL 283 HB 0.00 0.01 0.07 -0.04 2.12 2.16 1b9iA1 VAL 283 HG13 -0.05 -0.01 -0.06 -0.04 0.97 0.82 1b9iA1 VAL 283 HG23 -0.02 0.03 0.02 -0.04 0.95 0.94 1b9iA1 ARG 284 H -0.14 0.04 -0.08 -0.55 8.46 7.73 1b9iA1 ARG 284 HA -0.43 0.11 0.63 -0.75 4.34 3.90 1b9iA1 ARG 284 HB2 -0.88 -0.01 0.02 -0.04 1.90 0.99 1b9iA1 ARG 284 HB3 -1.32 0.01 0.10 -0.04 1.80 0.55 1b9iA1 ARG 284 HG2 -0.27 0.09 0.04 -0.04 1.67 1.49 1b9iA1 ARG 284 HG3 -0.16 -0.10 0.09 -0.04 1.67 1.46 1b9iA1 ARG 284 HD2 -0.17 -0.02 0.03 -0.04 3.22 3.01 1b9iA1 ARG 284 HD3 -0.04 0.06 0.03 -0.04 3.22 3.22 1b9iA1 ALA 285 H -0.02 0.14 -0.52 -0.55 8.40 7.46 1b9iA1 ALA 285 HA 0.15 0.09 0.76 -0.75 4.34 4.58 1b9iA1 ALA 285 HB3 0.18 0.04 0.16 -0.04 1.41 1.75 1b9iA1 ASP 286 H -0.08 0.07 -0.01 -0.55 8.40 7.83 1b9iA1 ASP 286 HA -0.02 0.16 0.34 -0.75 4.63 4.36 1b9iA1 ASP 286 HB2 -0.03 0.04 0.05 -0.04 2.71 2.73 1b9iA1 ASP 286 HB3 -0.07 0.04 0.06 -0.04 2.70 2.69 1b9iA1 ARG 287 H 0.01 0.32 -0.27 -0.55 8.46 7.97 1b9iA1 ARG 287 HA 0.01 0.18 0.62 -0.75 4.34 4.39 1b9iA1 ARG 287 HB2 0.01 0.09 -0.06 -0.04 1.90 1.90 1b9iA1 ARG 287 HB3 0.01 -0.15 0.08 -0.04 1.80 1.70 1b9iA1 ARG 287 HG2 0.03 0.24 0.02 -0.04 1.67 1.92 1b9iA1 ARG 287 HG3 0.02 0.08 -0.12 -0.04 1.67 1.61 1b9iA1 ARG 287 HD2 0.04 0.01 -0.03 -0.04 3.22 3.21 1b9iA1 ARG 287 HD3 0.04 0.02 0.02 -0.04 3.22 3.26 1b9iA1 ASN 288 H -0.06 0.27 0.04 -0.55 8.53 8.23 1b9iA1 ASN 288 HA -0.12 0.19 0.73 -0.75 4.76 4.80 1b9iA1 ASN 288 HB2 -0.11 0.03 0.09 -0.04 2.88 2.84 1b9iA1 ASN 288 HB3 -0.37 0.05 0.11 -0.04 2.79 2.55 1b9iA1 ASN 288 HD21 -0.25 0.06 -0.05 -0.04 7.03 6.74 1b9iA1 ASN 288 HD22 -0.07 0.01 -0.01 -0.04 7.74 7.63 1b9iA1 SER 289 H -0.08 0.31 0.09 -0.55 8.46 8.23 1b9iA1 SER 289 HA -0.03 0.17 0.53 -0.75 4.49 4.41 1b9iA1 SER 289 HB2 0.06 -0.01 0.17 -0.04 3.95 4.13 1b9iA1 SER 289 HB3 0.09 0.04 0.03 -0.04 3.93 4.05 1b9iA1 HIS 290 H -0.31 0.02 -0.08 -0.55 8.41 7.49 1b9iA1 HIS 290 HA -0.25 0.10 0.27 -0.75 4.63 3.98 1b9iA1 HIS 290 HB2 -0.07 0.27 0.16 -0.04 3.26 3.57 1b9iA1 HIS 290 HB3 -0.15 -0.06 0.09 -0.04 3.20 3.03 1b9iA1 HIS 290 HD2 0.02 0.13 -0.16 -0.04 6.97 6.90 1b9iA1 HIS 290 HE1 -0.10 -0.04 -0.04 -0.04 7.75 7.53 1b9iA1 TYR 291 H 0.03 0.17 -0.20 -0.55 8.29 7.74 1b9iA1 TYR 291 HA -0.23 0.11 0.36 -0.75 4.56 4.05 1b9iA1 TYR 291 HB2 -0.07 0.11 0.08 -0.04 3.06 3.14 1b9iA1 TYR 291 HB3 -0.14 -0.18 -0.03 -0.04 2.98 2.58 1b9iA1 TYR 291 HD2 -0.58 -0.05 -0.00 -0.04 7.15 6.47 1b9iA1 TYR 291 HE2 -0.59 0.13 -0.19 -0.04 6.85 6.16 1b9iA1 MET 292 H -0.22 0.23 0.09 -0.55 8.47 8.02 1b9iA1 MET 292 HA -0.26 0.20 0.64 -0.75 4.52 4.35 1b9iA1 MET 292 HB2 -0.35 -0.11 0.02 -0.04 2.15 1.68 1b9iA1 MET 292 HB3 -0.24 0.05 -0.10 -0.04 2.03 1.70 1b9iA1 MET 292 HG2 -1.41 0.13 -0.06 -0.04 2.63 1.25 1b9iA1 MET 292 HG3 -1.56 -0.15 -0.38 -0.04 2.56 0.44 1b9iA1 MET 292 HE3 -0.32 -0.04 -0.08 -0.04 2.10 1.62 1b9iA1 ALA 293 H 0.08 0.52 0.04 -0.55 8.40 8.49 1b9iA1 ALA 293 HA -0.33 0.16 0.73 -0.75 4.34 4.15 1b9iA1 ALA 293 HB3 0.29 0.00 0.05 -0.04 1.41 1.71 1b9iA1 MET 294 H 0.06 0.22 0.03 -0.55 8.47 8.23 1b9iA1 MET 294 HA 0.23 0.28 1.03 -0.75 4.52 5.31 1b9iA1 MET 294 HB2 0.34 -0.01 0.05 -0.04 2.15 2.49 1b9iA1 MET 294 HB3 0.30 0.05 -0.05 -0.04 2.03 2.30 1b9iA1 MET 294 HG2 0.09 -0.02 -0.23 -0.04 2.63 2.42 1b9iA1 MET 294 HG3 0.02 0.06 -0.21 -0.04 2.56 2.38 1b9iA1 MET 294 HE3 0.38 0.01 -0.15 -0.04 2.10 2.29 1b9iA1 PHE 295 H -0.10 0.81 0.36 -0.55 8.34 8.86 1b9iA1 PHE 295 HA 0.26 0.12 0.61 -0.75 4.62 4.86 1b9iA1 PHE 295 HB2 0.12 0.08 -0.25 -0.04 3.15 3.06 1b9iA1 PHE 295 HB3 0.20 -0.00 -0.25 -0.04 3.06 2.96 1b9iA1 PHE 295 HD2 0.12 0.06 -0.36 -0.04 7.28 7.06 1b9iA1 PHE 295 HE2 0.04 0.00 -0.20 -0.04 7.38 7.19 1b9iA1 PHE 295 HZ 0.01 -0.02 -0.17 -0.04 7.32 7.10 1b9iA1 ARG 296 H 0.28 0.60 0.16 -0.55 8.46 8.94 1b9iA1 ARG 296 HA 0.02 0.23 0.71 -0.75 4.34 4.54 1b9iA1 ARG 296 HB2 0.12 0.07 0.13 -0.04 1.90 2.18 1b9iA1 ARG 296 HB3 0.02 -0.05 0.01 -0.04 1.80 1.74 1b9iA1 ARG 296 HG2 -0.17 -0.06 -0.18 -0.04 1.67 1.22 1b9iA1 ARG 296 HG3 0.11 -0.02 -0.15 -0.04 1.67 1.57 1b9iA1 ARG 296 HD2 -0.28 -0.09 -0.05 -0.04 3.22 2.76 1b9iA1 ARG 296 HD3 0.19 0.14 0.03 -0.04 3.22 3.53 1b9iA1 ILE 297 H 0.04 0.34 -0.11 -0.55 8.25 7.98 1b9iA1 ILE 297 HA 0.10 0.44 0.64 -0.75 4.18 4.61 1b9iA1 ILE 297 HB 0.06 -0.08 0.20 -0.04 1.89 2.03 1b9iA1 ILE 297 HG12 0.15 -0.02 -0.05 -0.04 1.49 1.52 1b9iA1 ILE 297 HG13 0.24 0.12 -0.12 -0.04 1.21 1.41 1b9iA1 ILE 297 HG23 0.06 0.01 0.01 -0.04 0.93 0.97 1b9iA1 ILE 297 HD13 0.19 -0.03 -0.20 -0.04 0.88 0.80 1b9iA1 PRO 298 HA 0.02 -0.07 0.58 -0.51 4.44 4.46 1b9iA1 PRO 298 HB2 0.03 0.03 0.06 -0.04 2.28 2.36 1b9iA1 PRO 298 HB3 0.03 -0.05 0.13 -0.04 2.02 2.09 1b9iA1 PRO 298 HG2 0.05 0.04 0.02 -0.04 2.03 2.11 1b9iA1 PRO 298 HG3 0.05 -0.02 0.05 -0.04 2.03 2.08 1b9iA1 PRO 298 HD2 0.06 0.40 0.13 -0.04 3.68 4.23 1b9iA1 PRO 298 HD3 0.08 0.03 -0.38 -0.04 3.65 3.34 1b9iA1 GLY 299 H 0.01 0.08 0.19 -0.55 8.43 8.17 1b9iA1 GLY 299 HA2 0.01 -0.06 0.33 -0.51 4.01 3.79 1b9iA1 GLY 299 HA3 0.02 0.14 0.38 -0.51 4.01 4.04 1b9iA1 LEU 300 H 0.02 0.54 -0.19 -0.55 8.37 8.19 1b9iA1 LEU 300 HA 0.01 0.01 0.72 -0.75 4.35 4.33 1b9iA1 LEU 300 HB2 0.02 0.35 0.22 -0.04 1.64 2.19 1b9iA1 LEU 300 HB3 0.01 -0.01 0.01 -0.04 1.64 1.61 1b9iA1 LEU 300 HG 0.01 -0.17 -0.05 -0.04 1.64 1.39 1b9iA1 LEU 300 HD13 0.02 0.02 0.01 -0.04 0.93 0.94 1b9iA1 LEU 300 HD23 0.03 0.01 -0.01 -0.04 0.89 0.88 1b9iA1 THR 301 H 0.01 0.08 0.19 -0.55 8.28 8.02 1b9iA1 THR 301 HA 0.01 0.15 0.66 -0.75 4.39 4.46 1b9iA1 THR 301 HB 0.01 -0.10 0.06 -0.04 4.32 4.25 1b9iA1 THR 301 HG23 0.01 0.05 0.06 -0.04 1.22 1.30 1b9iA1 GLU 302 H 0.01 0.12 0.19 -0.55 8.60 8.37 1b9iA1 GLU 302 HA 0.00 0.40 0.28 -0.75 4.29 4.22 1b9iA1 GLU 302 HB2 0.01 -0.13 0.20 -0.04 2.09 2.13 1b9iA1 GLU 302 HB3 0.01 0.02 0.05 -0.04 1.99 2.03 1b9iA1 GLU 302 HG2 0.01 0.13 0.10 -0.04 2.34 2.54 1b9iA1 GLU 302 HG3 0.01 -0.04 0.15 -0.04 2.34 2.42 1b9iA1 GLU 303 H 0.01 0.06 -0.07 -0.55 8.60 8.05 1b9iA1 GLU 303 HA 0.00 0.06 0.41 -0.75 4.29 4.01 1b9iA1 GLU 303 HB2 0.01 -0.01 0.02 -0.04 2.09 2.06 1b9iA1 GLU 303 HB3 0.00 0.05 -0.03 -0.04 1.99 1.98 1b9iA1 GLU 303 HG2 0.01 0.04 0.02 -0.04 2.34 2.37 1b9iA1 GLU 303 HG3 0.01 0.02 0.03 -0.04 2.34 2.35 1b9iA1 ARG 304 H 0.00 0.08 -0.15 -0.55 8.46 7.84 1b9iA1 ARG 304 HA 0.00 0.09 0.80 -0.75 4.34 4.48 1b9iA1 ARG 304 HB2 0.01 0.00 0.14 -0.04 1.90 2.00 1b9iA1 ARG 304 HB3 0.01 0.02 -0.04 -0.04 1.80 1.75 1b9iA1 ARG 304 HG2 0.01 0.05 0.08 -0.04 1.67 1.76 1b9iA1 ARG 304 HG3 0.01 -0.10 0.06 -0.04 1.67 1.59 1b9iA1 ARG 304 HD2 0.01 0.01 0.05 -0.04 3.22 3.25 1b9iA1 ARG 304 HD3 0.01 -0.12 0.12 -0.04 3.22 3.19 1b9iA1 ARG 305 H -0.00 0.66 -0.05 -0.55 8.46 8.52 1b9iA1 ARG 305 HA -0.01 0.05 0.51 -0.75 4.34 4.13 1b9iA1 ARG 305 HB2 -0.01 0.05 0.07 -0.04 1.90 1.98 1b9iA1 ARG 305 HB3 -0.01 0.06 0.13 -0.04 1.80 1.94 1b9iA1 ARG 305 HG2 -0.05 -0.03 -0.23 -0.04 1.67 1.32 1b9iA1 ARG 305 HG3 -0.04 -0.03 -0.45 -0.04 1.67 1.12 1b9iA1 ARG 305 HD2 -0.05 -0.17 -0.43 -0.04 3.22 2.53 1b9iA1 ARG 305 HD3 -0.06 0.13 -0.10 -0.04 3.22 3.16 1b9iA1 ASN 306 H -0.01 1.04 0.06 -0.55 8.53 9.07 1b9iA1 ASN 306 HA -0.03 -0.05 0.18 -0.75 4.76 4.11 1b9iA1 ASN 306 HB2 -0.01 0.04 0.15 -0.04 2.88 3.02 1b9iA1 ASN 306 HB3 -0.01 -0.07 0.06 -0.04 2.79 2.73 1b9iA1 ASN 306 HD21 0.01 -0.04 -0.04 -0.04 7.03 6.92 1b9iA1 ASN 306 HD22 0.01 -0.05 -0.06 -0.04 7.74 7.60 1b9iA1 ALA 307 H -0.01 0.36 -0.42 -0.55 8.40 7.78 1b9iA1 ALA 307 HA -0.02 -0.04 0.25 -0.75 4.34 3.79 1b9iA1 ALA 307 HB3 -0.01 0.02 0.11 -0.04 1.41 1.49 1b9iA1 LEU 308 H -0.01 0.53 -0.24 -0.55 8.37 8.10 1b9iA1 LEU 308 HA -0.00 0.02 0.53 -0.75 4.35 4.15 1b9iA1 LEU 308 HB2 0.01 -0.01 0.07 -0.04 1.64 1.68 1b9iA1 LEU 308 HB3 -0.00 0.14 0.25 -0.04 1.64 1.98 1b9iA1 LEU 308 HG 0.03 -0.04 -0.23 -0.04 1.64 1.35 1b9iA1 LEU 308 HD13 0.05 0.00 -0.17 -0.04 0.93 0.77 1b9iA1 LEU 308 HD23 0.09 0.00 -0.06 -0.04 0.89 0.88 1b9iA1 VAL 309 H -0.05 0.78 -0.04 -0.55 8.24 8.38 1b9iA1 VAL 309 HA -0.11 -0.04 0.23 -0.75 4.13 3.46 1b9iA1 VAL 309 HB -0.09 0.14 0.10 -0.04 2.12 2.23 1b9iA1 VAL 309 HG13 -0.23 -0.06 -0.28 -0.04 0.97 0.36 1b9iA1 VAL 309 HG23 -0.13 0.03 -0.20 -0.04 0.95 0.62 1b9iA1 ASP 310 H -0.06 0.58 -0.18 -0.55 8.40 8.20 1b9iA1 ASP 310 HA -0.08 -0.04 0.39 -0.75 4.63 4.14 1b9iA1 ASP 310 HB2 -0.03 0.12 0.06 -0.04 2.71 2.82 1b9iA1 ASP 310 HB3 -0.04 -0.07 -0.00 -0.04 2.70 2.55 1b9iA1 ARG 311 H -0.03 0.58 -0.14 -0.55 8.46 8.31 1b9iA1 ARG 311 HA -0.02 -0.01 0.71 -0.75 4.34 4.26 1b9iA1 ARG 311 HB2 -0.01 0.20 0.23 -0.04 1.90 2.28 1b9iA1 ARG 311 HB3 -0.01 -0.03 -0.03 -0.04 1.80 1.69 1b9iA1 ARG 311 HG2 -0.00 -0.01 0.01 -0.04 1.67 1.63 1b9iA1 ARG 311 HG3 -0.01 -0.05 0.07 -0.04 1.67 1.64 1b9iA1 ARG 311 HD2 -0.01 0.09 0.01 -0.04 3.22 3.27 1b9iA1 ARG 311 HD3 -0.01 -0.04 -0.00 -0.04 3.22 3.13 1b9iA1 LEU 312 H -0.04 0.68 -0.11 -0.55 8.37 8.35 1b9iA1 LEU 312 HA -0.01 0.03 0.46 -0.75 4.35 4.08 1b9iA1 LEU 312 HB2 -0.08 0.11 0.19 -0.04 1.64 1.82 1b9iA1 LEU 312 HB3 -0.04 -0.08 0.02 -0.04 1.64 1.49 1b9iA1 LEU 312 HG 0.02 0.11 -0.13 -0.04 1.64 1.60 1b9iA1 LEU 312 HD13 0.12 -0.02 -0.15 -0.04 0.93 0.84 1b9iA1 LEU 312 HD23 0.03 -0.01 -0.15 -0.04 0.89 0.73 1b9iA1 VAL 313 H -0.11 0.70 0.06 -0.55 8.24 8.34 1b9iA1 VAL 313 HA -0.12 0.25 0.26 -0.75 4.13 3.77 1b9iA1 VAL 313 HB -0.11 0.04 0.18 -0.04 2.12 2.19 1b9iA1 VAL 313 HG13 -0.10 -0.03 -0.08 -0.04 0.97 0.73 1b9iA1 VAL 313 HG23 -0.28 0.01 0.15 -0.04 0.95 0.78 1b9iA1 GLU 314 H -0.05 0.50 -0.28 -0.55 8.60 8.23 1b9iA1 GLU 314 HA -0.03 -0.03 0.45 -0.75 4.29 3.93 1b9iA1 GLU 314 HB2 -0.02 0.15 0.25 -0.04 2.09 2.43 1b9iA1 GLU 314 HB3 -0.01 -0.08 0.06 -0.04 1.99 1.92 1b9iA1 GLU 314 HG2 -0.02 -0.09 0.09 -0.04 2.34 2.28 1b9iA1 GLU 314 HG3 -0.03 -0.04 0.10 -0.04 2.34 2.33 1b9iA1 ALA 315 H -0.02 0.49 -0.35 -0.55 8.40 7.97 1b9iA1 ALA 315 HA 0.00 0.03 0.61 -0.75 4.34 4.24 1b9iA1 ALA 315 HB3 0.01 -0.01 0.15 -0.04 1.41 1.52 1b9iA1 GLY 316 H -0.00 0.48 -0.37 -0.55 8.43 7.99 1b9iA1 GLY 316 HA2 0.03 -0.03 0.29 -0.51 4.01 3.79 1b9iA1 GLY 316 HA3 0.05 0.10 0.78 -0.51 4.01 4.43 1b9iA1 LEU 317 H -0.01 0.41 -0.08 -0.55 8.37 8.14 1b9iA1 LEU 317 HA 0.06 0.33 1.14 -0.75 4.35 5.14 1b9iA1 LEU 317 HB2 -0.07 -0.11 -0.19 -0.04 1.64 1.23 1b9iA1 LEU 317 HB3 -0.10 -0.04 -0.15 -0.04 1.64 1.32 1b9iA1 LEU 317 HG 0.05 0.07 -0.22 -0.04 1.64 1.50 1b9iA1 LEU 317 HD13 0.03 -0.01 -0.09 -0.04 0.93 0.81 1b9iA1 LEU 317 HD23 0.22 0.03 -0.19 -0.04 0.89 0.90 1b9iA1 PRO 318 HA -0.29 0.14 0.44 -0.51 4.44 4.22 1b9iA1 PRO 318 HB2 0.05 -0.10 0.18 -0.04 2.28 2.37 1b9iA1 PRO 318 HB3 -0.06 0.08 0.06 -0.04 2.02 2.05 1b9iA1 PRO 318 HG2 -0.23 -0.12 0.17 -0.04 2.03 1.80 1b9iA1 PRO 318 HG3 -0.33 0.07 0.06 -0.04 2.03 1.79 1b9iA1 PRO 318 HD2 -0.42 0.08 0.11 -0.04 3.68 3.41 1b9iA1 PRO 318 HD3 -0.21 0.30 0.20 -0.04 3.65 3.90 1b9iA1 ALA 319 H -0.47 0.50 0.11 -0.55 8.40 7.99 1b9iA1 ALA 319 HA -0.44 0.31 0.88 -0.75 4.34 4.33 1b9iA1 ALA 319 HB3 -0.23 -0.00 -0.02 -0.04 1.41 1.11 1b9iA1 PHE 320 H -0.63 0.65 0.36 -0.55 8.34 8.16 1b9iA1 PHE 320 HA -0.40 0.05 0.69 -0.75 4.62 4.21 1b9iA1 PHE 320 HB2 -2.76 -0.04 -0.09 -0.04 3.15 0.22 1b9iA1 PHE 320 HB3 -0.90 0.15 -0.16 -0.04 3.06 2.10 1b9iA1 PHE 320 HD2 -0.98 0.03 -0.12 -0.04 7.28 6.17 1b9iA1 PHE 320 HE2 -0.23 -0.03 -0.11 -0.04 7.38 6.98 1b9iA1 PHE 320 HZ -0.09 -0.02 -0.10 -0.04 7.32 7.07 1b9iA1 ALA 321 H -0.04 0.09 0.13 -0.55 8.40 8.03 1b9iA1 ALA 321 HA -0.04 0.16 0.49 -0.75 4.34 4.20 1b9iA1 ALA 321 HB3 0.04 0.01 0.03 -0.04 1.41 1.44 1b9iA1 ALA 322 H 0.08 0.45 0.14 -0.55 8.40 8.52 1b9iA1 ALA 322 HA 0.22 0.04 0.37 -0.75 4.34 4.21 1b9iA1 ALA 322 HB3 0.16 -0.02 -0.13 -0.04 1.41 1.38 1b9iA1 PHE 323 H -0.45 -0.00 -0.02 -0.55 8.34 7.33 1b9iA1 PHE 323 HA 0.06 -0.02 0.19 -0.75 4.62 4.10 1b9iA1 PHE 323 HB2 -0.62 -0.05 -0.12 -0.04 3.15 2.31 1b9iA1 PHE 323 HB3 -0.20 0.21 -0.04 -0.04 3.06 2.99 1b9iA1 PHE 323 HD2 -0.43 0.05 -0.13 -0.04 7.28 6.74 1b9iA1 PHE 323 HE2 0.02 -0.00 -0.07 -0.04 7.38 7.28 1b9iA1 PHE 323 HZ -0.14 -0.00 -0.07 -0.04 7.32 7.06 1b9iA1 ARG 324 H 0.16 0.02 0.13 -0.55 8.46 8.21 1b9iA1 ARG 324 HA 0.07 0.19 0.74 -0.75 4.34 4.58 1b9iA1 ARG 324 HB2 0.06 0.05 0.05 -0.04 1.90 2.02 1b9iA1 ARG 324 HB3 0.01 -0.11 -0.00 -0.04 1.80 1.66 1b9iA1 ARG 324 HG2 -0.05 0.09 -0.31 -0.04 1.67 1.36 1b9iA1 ARG 324 HG3 -0.02 -0.03 0.02 -0.04 1.67 1.60 1b9iA1 ARG 324 HD2 0.03 0.01 -0.01 -0.04 3.22 3.20 1b9iA1 ARG 324 HD3 0.02 -0.10 -0.06 -0.04 3.22 3.03 1b9iA1 ALA 325 H -0.06 0.15 0.08 -0.55 8.40 8.02 1b9iA1 ALA 325 HA -0.15 0.15 0.35 -0.75 4.34 3.95 1b9iA1 ALA 325 HB3 -0.67 0.00 -0.03 -0.04 1.41 0.67 1b9iA1 ILE 326 H -0.28 0.61 0.33 -0.55 8.25 8.36 1b9iA1 ILE 326 HA -0.24 0.03 0.21 -0.75 4.18 3.43 1b9iA1 ILE 326 HB -0.22 -0.06 0.09 -0.04 1.89 1.66 1b9iA1 ILE 326 HG12 -0.25 -0.01 0.15 -0.04 1.49 1.35 1b9iA1 ILE 326 HG13 -0.67 0.04 -0.09 -0.04 1.21 0.45 1b9iA1 ILE 326 HG23 -0.21 0.05 -0.01 -0.04 0.93 0.73 1b9iA1 ILE 326 HD13 -0.09 0.01 -0.13 -0.04 0.88 0.63 1b9iA1 TYR 327 H -0.74 0.06 -0.28 -0.55 8.29 6.78 1b9iA1 TYR 327 HA -0.88 0.15 0.26 -0.75 4.56 3.33 1b9iA1 TYR 327 HB2 0.12 0.03 0.07 -0.04 3.06 3.24 1b9iA1 TYR 327 HB3 -0.51 0.05 -0.00 -0.04 2.98 2.47 1b9iA1 TYR 327 HD2 -0.05 0.02 -0.19 -0.04 7.15 6.89 1b9iA1 TYR 327 HE2 0.00 -0.02 -0.12 -0.04 6.85 6.67 1b9iA1 ARG 328 H -0.33 0.66 -0.47 -0.55 8.46 7.77 1b9iA1 ARG 328 HA 0.19 0.18 0.87 -0.75 4.34 4.83 1b9iA1 ARG 328 HB2 -0.13 0.05 0.06 -0.04 1.90 1.84 1b9iA1 ARG 328 HB3 0.02 -0.04 0.17 -0.04 1.80 1.91 1b9iA1 ARG 328 HG2 0.16 0.03 -0.04 -0.04 1.67 1.77 1b9iA1 ARG 328 HG3 0.01 -0.09 -0.27 -0.04 1.67 1.28 1b9iA1 ARG 328 HD2 -0.04 -0.04 -0.00 -0.04 3.22 3.09 1b9iA1 ARG 328 HD3 0.05 0.01 0.01 -0.04 3.22 3.24 1b9iA1 THR 329 H 0.06 0.41 -0.17 -0.55 8.28 8.03 1b9iA1 THR 329 HA 0.07 0.19 0.86 -0.75 4.39 4.74 1b9iA1 THR 329 HB 0.02 -0.11 0.08 -0.04 4.32 4.27 1b9iA1 THR 329 HG23 -0.06 0.03 -0.12 -0.04 1.22 1.04 1b9iA1 ASP 330 H 0.11 0.18 0.11 -0.55 8.40 8.25 1b9iA1 ASP 330 HA 0.28 0.16 0.50 -0.75 4.63 4.82 1b9iA1 ASP 330 HB2 0.08 -0.07 0.11 -0.04 2.71 2.80 1b9iA1 ASP 330 HB3 0.10 0.06 -0.02 -0.04 2.70 2.80 1b9iA1 ALA 331 H 0.08 0.06 -0.13 -0.55 8.40 7.86 1b9iA1 ALA 331 HA 0.04 0.07 0.30 -0.75 4.34 4.00 1b9iA1 ALA 331 HB3 -0.00 -0.00 0.02 -0.04 1.41 1.38 1b9iA1 PHE 332 H 0.15 0.11 -0.40 -0.55 8.34 7.65 1b9iA1 PHE 332 HA -0.18 0.01 0.28 -0.75 4.62 3.97 1b9iA1 PHE 332 HB2 -0.21 -0.09 0.07 -0.04 3.15 2.88 1b9iA1 PHE 332 HB3 -0.30 0.16 0.07 -0.04 3.06 2.96 1b9iA1 PHE 332 HD2 -1.21 -0.04 -0.18 -0.04 7.28 5.82 1b9iA1 PHE 332 HE2 -0.83 -0.01 -0.10 -0.04 7.38 6.40 1b9iA1 PHE 332 HZ -0.33 0.11 -0.02 -0.04 7.32 7.04 1b9iA1 TRP 333 H 0.29 0.23 -0.26 -0.55 7.97 7.68 1b9iA1 TRP 333 HA -0.09 0.11 0.55 -0.75 4.62 4.44 1b9iA1 TRP 333 HB2 0.07 0.03 0.13 -0.04 3.23 3.42 1b9iA1 TRP 333 HB3 0.04 -0.03 0.09 -0.04 3.23 3.30 1b9iA1 TRP 333 HD1 0.17 0.12 -0.03 -0.04 7.22 7.43 1b9iA1 TRP 333 HE1 0.18 0.51 0.11 -0.04 10.20 10.96 1b9iA1 TRP 333 HE3 0.04 0.01 0.02 -0.04 7.59 7.61 1b9iA1 TRP 333 HZ2 0.16 -0.10 -0.09 -0.04 7.44 7.37 1b9iA1 TRP 333 HZ3 0.07 0.27 -0.04 -0.04 7.13 7.40 1b9iA1 TRP 333 HH2 0.12 0.07 -0.33 -0.04 7.19 7.01 1b9iA1 GLU 334 H 0.06 0.33 -0.29 -0.55 8.60 8.15 1b9iA1 GLU 334 HA 0.08 -0.02 0.09 -0.75 4.29 3.68 1b9iA1 GLU 334 HB2 0.04 -0.09 0.05 -0.04 2.09 2.06 1b9iA1 GLU 334 HB3 -0.01 0.05 0.07 -0.04 1.99 2.06 1b9iA1 GLU 334 HG2 0.00 0.04 -0.23 -0.04 2.34 2.11 1b9iA1 GLU 334 HG3 0.03 -0.03 0.01 -0.04 2.34 2.31 1b9iA1 LEU 335 H -0.10 0.32 -0.05 -0.55 8.37 7.99 1b9iA1 LEU 335 HA -0.04 0.20 0.89 -0.75 4.35 4.65 1b9iA1 LEU 335 HB2 -0.08 -0.01 -0.13 -0.04 1.64 1.38 1b9iA1 LEU 335 HB3 -0.06 0.00 0.03 -0.04 1.64 1.57 1b9iA1 LEU 335 HG -0.02 0.04 -0.07 -0.04 1.64 1.54 1b9iA1 LEU 335 HD13 -0.03 -0.05 -0.17 -0.04 0.93 0.64 1b9iA1 LEU 335 HD23 -0.03 0.01 -0.07 -0.04 0.89 0.75 1b9iA1 GLY 336 H -0.08 0.12 0.10 -0.55 8.43 8.03 1b9iA1 GLY 336 HA2 -0.10 0.02 0.25 -0.51 4.01 3.67 1b9iA1 GLY 336 HA3 -0.15 0.18 0.42 -0.51 4.01 3.95 1b9iA1 ALA 337 H -0.15 -0.02 -0.43 -0.55 8.40 7.25 1b9iA1 ALA 337 HA -0.69 0.08 0.41 -0.75 4.34 3.38 1b9iA1 ALA 337 HB3 0.01 0.02 -0.00 -0.04 1.41 1.39 1b9iA1 PRO 338 HA -0.01 0.08 0.55 -0.51 4.44 4.55 1b9iA1 PRO 338 HB2 0.06 -0.15 0.03 -0.04 2.28 2.17 1b9iA1 PRO 338 HB3 0.00 0.11 0.10 -0.04 2.02 2.19 1b9iA1 PRO 338 HG2 0.08 -0.06 0.01 -0.04 2.03 2.03 1b9iA1 PRO 338 HG3 0.10 0.10 0.14 -0.04 2.03 2.33 1b9iA1 PRO 338 HD2 -0.46 0.05 0.14 -0.04 3.68 3.37 1b9iA1 PRO 338 HD3 -0.49 0.20 0.24 -0.04 3.65 3.55 1b9iA1 ASP 339 H 0.05 0.10 0.11 -0.55 8.40 8.11 1b9iA1 ASP 339 HA 0.10 0.13 0.34 -0.75 4.63 4.45 1b9iA1 ASP 339 HB2 0.04 0.02 0.11 -0.04 2.71 2.84 1b9iA1 ASP 339 HB3 0.04 -0.04 0.02 -0.04 2.70 2.68 1b9iA1 GLU 340 H 0.10 -0.01 -0.25 -0.55 8.60 7.90 1b9iA1 GLU 340 HA 0.08 -0.02 0.30 -0.75 4.29 3.89 1b9iA1 GLU 340 HB2 0.15 0.05 -0.10 -0.04 2.09 2.15 1b9iA1 GLU 340 HB3 0.11 -0.03 0.02 -0.04 1.99 2.06 1b9iA1 GLU 340 HG2 0.04 -0.05 -0.05 -0.04 2.34 2.23 1b9iA1 GLU 340 HG3 0.05 -0.01 0.01 -0.04 2.34 2.35 1b9iA1 SER 341 H 0.07 -0.04 0.15 -0.55 8.46 8.10 1b9iA1 SER 341 HA -0.01 0.31 0.69 -0.75 4.49 4.73 1b9iA1 SER 341 HB2 -0.05 -0.00 0.18 -0.04 3.95 4.03 1b9iA1 SER 341 HB3 -0.00 0.13 0.11 -0.04 3.93 4.12 1b9iA1 VAL 342 H -0.14 0.20 0.17 -0.55 8.24 7.92 1b9iA1 VAL 342 HA 0.31 0.18 0.40 -0.75 4.13 4.27 1b9iA1 VAL 342 HB -0.06 -0.06 0.14 -0.04 2.12 2.11 1b9iA1 VAL 342 HG13 0.18 0.02 -0.11 -0.04 0.97 1.02 1b9iA1 VAL 342 HG23 -0.27 0.05 0.07 -0.04 0.95 0.76 1b9iA1 ASP 343 H -0.01 0.12 -0.02 -0.55 8.40 7.93 1b9iA1 ASP 343 HA -0.01 0.12 0.41 -0.75 4.63 4.40 1b9iA1 ASP 343 HB2 -0.01 -0.01 0.04 -0.04 2.71 2.68 1b9iA1 ASP 343 HB3 -0.01 0.06 -0.02 -0.04 2.70 2.69 1b9iA1 ALA 344 H 0.00 0.03 -0.40 -0.55 8.40 7.48 1b9iA1 ALA 344 HA -0.02 0.10 0.43 -0.75 4.34 4.09 1b9iA1 ALA 344 HB3 0.02 0.03 0.07 -0.04 1.41 1.49 1b9iA1 ILE 345 H -0.02 0.41 -0.19 -0.55 8.25 7.90 1b9iA1 ILE 345 HA -0.12 0.10 0.48 -0.75 4.18 3.89 1b9iA1 ILE 345 HB -0.38 0.03 0.08 -0.04 1.89 1.57 1b9iA1 ILE 345 HG12 0.01 0.03 -0.02 -0.04 1.49 1.46 1b9iA1 ILE 345 HG13 0.08 -0.00 -0.03 -0.04 1.21 1.21 1b9iA1 ILE 345 HG23 -0.35 -0.01 -0.11 -0.04 0.93 0.42 1b9iA1 ILE 345 HD13 0.24 0.00 -0.09 -0.04 0.88 0.99 1b9iA1 ALA 346 H -0.31 0.64 -0.07 -0.55 8.40 8.12 1b9iA1 ALA 346 HA -0.35 -0.05 0.24 -0.75 4.34 3.43 1b9iA1 ALA 346 HB3 -0.00 0.00 0.05 -0.04 1.41 1.42 1b9iA1 ARG 347 H -0.07 0.58 -0.32 -0.55 8.46 8.09 1b9iA1 ARG 347 HA -0.01 -0.02 0.31 -0.75 4.34 3.86 1b9iA1 ARG 347 HB2 -0.02 0.07 0.16 -0.04 1.90 2.07 1b9iA1 ARG 347 HB3 -0.01 -0.04 0.05 -0.04 1.80 1.75 1b9iA1 ARG 347 HG2 -0.01 -0.05 0.01 -0.04 1.67 1.58 1b9iA1 ARG 347 HG3 -0.02 0.24 0.06 -0.04 1.67 1.92 1b9iA1 ARG 347 HD2 -0.01 0.00 -0.01 -0.04 3.22 3.16 1b9iA1 ARG 347 HD3 -0.00 -0.03 -0.02 -0.04 3.22 3.13 1b9iA1 ARG 348 H -0.06 0.41 -0.19 -0.55 8.46 8.07 1b9iA1 ARG 348 HA -0.01 0.10 0.72 -0.75 4.34 4.40 1b9iA1 ARG 348 HB2 -0.01 -0.09 0.24 -0.04 1.90 1.99 1b9iA1 ARG 348 HB3 -0.01 -0.02 0.10 -0.04 1.80 1.83 1b9iA1 ARG 348 HG2 -0.05 0.29 0.22 -0.04 1.67 2.09 1b9iA1 ARG 348 HG3 -0.06 0.03 0.06 -0.04 1.67 1.66 1b9iA1 ARG 348 HD2 -0.01 -0.03 0.04 -0.04 3.22 3.18 1b9iA1 ARG 348 HD3 -0.01 -0.02 0.00 -0.04 3.22 3.14 1b9iA1 CYS 349 H -0.04 0.65 -0.48 -0.55 8.50 8.08 1b9iA1 CYS 349 HA 0.03 0.04 0.96 -0.75 4.58 4.86 1b9iA1 CYS 349 HB2 0.02 0.09 0.01 -0.04 2.97 3.05 1b9iA1 CYS 349 HB3 0.15 -0.29 0.07 -0.04 2.97 2.87 1b9iA1 PRO 350 HA 0.04 0.10 0.30 -0.51 4.44 4.37 1b9iA1 PRO 350 HB2 0.02 0.01 0.00 -0.04 2.28 2.27 1b9iA1 PRO 350 HB3 0.02 0.13 0.10 -0.04 2.02 2.23 1b9iA1 PRO 350 HG2 0.02 -0.14 0.08 -0.04 2.03 1.96 1b9iA1 PRO 350 HG3 0.02 0.10 0.06 -0.04 2.03 2.16 1b9iA1 PRO 350 HD2 0.02 0.15 -0.30 -0.04 3.68 3.50 1b9iA1 PRO 350 HD3 0.01 0.48 -0.07 -0.04 3.65 4.02 1b9iA1 ASN 351 H 0.04 0.11 -0.11 -0.55 8.53 8.02 1b9iA1 ASN 351 HA 0.01 0.15 0.57 -0.75 4.76 4.73 1b9iA1 ASN 351 HB2 0.04 -0.03 0.15 -0.04 2.88 3.01 1b9iA1 ASN 351 HB3 0.02 0.04 -0.10 -0.04 2.79 2.71 1b9iA1 ASN 351 HD21 0.03 -0.02 0.07 -0.04 7.03 7.07 1b9iA1 ASN 351 HD22 0.04 0.18 0.13 -0.04 7.74 8.05 1b9iA1 THR 352 H 0.06 0.03 -0.16 -0.55 8.28 7.67 1b9iA1 THR 352 HA -0.03 0.03 0.18 -0.75 4.39 3.82 1b9iA1 THR 352 HB 0.19 0.18 0.09 -0.04 4.32 4.74 1b9iA1 THR 352 HG23 0.10 0.00 -0.27 -0.04 1.22 1.01 1b9iA1 ASP 353 H 0.11 0.63 -0.18 -0.55 8.40 8.42 1b9iA1 ASP 353 HA 0.11 -0.07 0.17 -0.75 4.63 4.08 1b9iA1 ASP 353 HB2 0.15 0.22 0.06 -0.04 2.71 3.10 1b9iA1 ASP 353 HB3 0.07 0.06 0.05 -0.04 2.70 2.84 1b9iA1 ALA 354 H 0.00 0.41 -0.31 -0.55 8.40 7.96 1b9iA1 ALA 354 HA -0.00 0.08 0.64 -0.75 4.34 4.30 1b9iA1 ALA 354 HB3 -0.01 0.01 0.10 -0.04 1.41 1.47 1b9iA1 ILE 355 H -0.12 0.64 0.11 -0.55 8.25 8.34 1b9iA1 ILE 355 HA -0.23 0.00 0.55 -0.75 4.18 3.75 1b9iA1 ILE 355 HB -0.40 0.01 0.12 -0.04 1.89 1.59 1b9iA1 ILE 355 HG12 -0.52 0.04 -0.03 -0.04 1.49 0.93 1b9iA1 ILE 355 HG13 -0.19 -0.01 0.02 -0.04 1.21 1.00 1b9iA1 ILE 355 HG23 -1.31 -0.01 -0.17 -0.04 0.93 -0.61 1b9iA1 ILE 355 HD13 -0.19 -0.03 -0.23 -0.04 0.88 0.38 1b9iA1 SER 356 H -0.09 0.85 -0.01 -0.55 8.46 8.67 1b9iA1 SER 356 HA 0.09 0.21 0.32 -0.75 4.49 4.36 1b9iA1 SER 356 HB2 0.02 -0.13 0.03 -0.04 3.95 3.84 1b9iA1 SER 356 HB3 -0.00 0.16 0.02 -0.04 3.93 4.07 1b9iA1 SER 357 H -0.02 0.21 -0.42 -0.55 8.46 7.69 1b9iA1 SER 357 HA 0.00 0.14 0.89 -0.75 4.49 4.77 1b9iA1 SER 357 HB2 -0.00 0.17 0.08 -0.04 3.95 4.16 1b9iA1 SER 357 HB3 0.00 -0.28 0.13 -0.04 3.93 3.74 1b9iA1 ASP 358 H -0.06 0.39 0.03 -0.55 8.40 8.21 1b9iA1 ASP 358 HA -0.02 0.22 1.04 -0.75 4.63 5.11 1b9iA1 ASP 358 HB2 -0.00 0.01 0.03 -0.04 2.71 2.70 1b9iA1 ASP 358 HB3 -0.01 0.04 0.05 -0.04 2.70 2.73 1b9iA1 CYS 359 H -0.08 0.37 -0.02 -0.55 8.50 8.22 1b9iA1 CYS 359 HA -0.12 0.26 0.64 -0.75 4.58 4.60 1b9iA1 CYS 359 HB2 -0.32 -0.09 -0.03 -0.04 2.97 2.49 1b9iA1 CYS 359 HB3 -0.18 0.09 0.07 -0.04 2.97 2.90 1b9iA1 VAL 360 H -0.33 0.77 0.38 -0.55 8.24 8.52 1b9iA1 VAL 360 HA -0.17 0.20 0.77 -0.75 4.13 4.17 1b9iA1 VAL 360 HB -1.30 0.04 0.05 -0.04 2.12 0.86 1b9iA1 VAL 360 HG13 -0.33 -0.01 -0.14 -0.04 0.97 0.44 1b9iA1 VAL 360 HG23 -0.18 0.01 -0.15 -0.04 0.95 0.59 1b9iA1 TRP 361 H -0.24 0.62 0.26 -0.55 7.97 8.06 1b9iA1 TRP 361 HA -0.09 0.28 0.89 -0.75 4.62 4.95 1b9iA1 TRP 361 HB2 -0.13 -0.01 -0.10 -0.04 3.23 2.95 1b9iA1 TRP 361 HB3 -0.12 -0.06 -0.21 -0.04 3.23 2.79 1b9iA1 TRP 361 HD1 -0.19 -0.06 -0.47 -0.04 7.22 6.45 1b9iA1 TRP 361 HE1 -0.29 0.18 -0.14 -0.04 10.20 9.91 1b9iA1 TRP 361 HE3 -0.23 0.18 -0.53 -0.04 7.59 6.97 1b9iA1 TRP 361 HZ2 -0.60 -0.03 -0.11 -0.04 7.44 6.66 1b9iA1 TRP 361 HZ3 -0.64 -0.03 -0.11 -0.04 7.13 6.30 1b9iA1 TRP 361 HH2 -0.89 -0.03 -0.10 -0.04 7.19 6.13 1b9iA1 LEU 362 H 0.28 0.50 0.24 -0.55 8.37 8.84 1b9iA1 LEU 362 HA -0.06 0.35 1.01 -0.75 4.35 4.89 1b9iA1 LEU 362 HB2 0.12 -0.06 -0.02 -0.04 1.64 1.63 1b9iA1 LEU 362 HB3 -0.04 0.02 -0.01 -0.04 1.64 1.57 1b9iA1 LEU 362 HG 0.28 -0.00 -0.24 -0.04 1.64 1.63 1b9iA1 LEU 362 HD13 0.12 0.00 -0.14 -0.04 0.93 0.87 1b9iA1 LEU 362 HD23 -0.02 0.01 -0.24 -0.04 0.89 0.60 1b9iA1 HIS 363 H 0.11 0.52 0.25 -0.55 8.41 8.75 1b9iA1 HIS 363 HA 0.21 0.05 0.38 -0.75 4.63 4.52 1b9iA1 HIS 363 HB2 0.09 0.13 0.16 -0.04 3.26 3.60 1b9iA1 HIS 363 HB3 -0.10 -0.05 0.10 -0.04 3.20 3.10 1b9iA1 HIS 363 HD2 0.08 0.01 -0.01 -0.04 6.97 7.01 1b9iA1 HIS 363 HE1 -1.43 0.10 -0.04 -0.04 7.75 6.34 1b9iA1 HIS 364 H -0.27 0.30 0.24 -0.55 8.41 8.13 1b9iA1 HIS 364 HA -0.04 0.01 0.19 -0.75 4.63 4.03 1b9iA1 HIS 364 HB2 -0.15 0.17 0.17 -0.04 3.26 3.41 1b9iA1 HIS 364 HB3 -0.27 0.28 0.08 -0.04 3.20 3.25 1b9iA1 HIS 364 HD2 -0.40 0.03 0.14 -0.04 6.97 6.70 1b9iA1 HIS 364 HE1 -3.39 -0.03 -0.11 -0.04 7.75 4.18 1b9iA1 ARG 365 H 0.10 0.08 -0.51 -0.55 8.46 7.57 1b9iA1 ARG 365 HA 0.01 0.08 0.12 -0.75 4.34 3.80 1b9iA1 ARG 365 HB2 0.01 0.25 -0.09 -0.04 1.90 2.03 1b9iA1 ARG 365 HB3 -0.23 -0.03 -0.12 -0.04 1.80 1.38 1b9iA1 ARG 365 HG2 -0.56 -0.15 -0.12 -0.04 1.67 0.80 1b9iA1 ARG 365 HG3 -0.19 0.02 -0.28 -0.04 1.67 1.18 1b9iA1 ARG 365 HD2 -0.62 -0.04 -0.09 -0.04 3.22 2.42 1b9iA1 ARG 365 HD3 -0.50 -0.06 -0.04 -0.04 3.22 2.57 1b9iA1 VAL 366 H -0.05 0.55 -0.15 -0.55 8.24 8.04 1b9iA1 VAL 366 HA -0.01 0.06 0.64 -0.75 4.13 4.06 1b9iA1 VAL 366 HB -0.08 0.21 0.03 -0.04 2.12 2.23 1b9iA1 VAL 366 HG13 -0.01 -0.01 -0.23 -0.04 0.97 0.68 1b9iA1 VAL 366 HG23 -0.93 -0.02 0.01 -0.04 0.95 -0.03 1b9iA1 LEU 367 H 0.06 0.33 -0.26 -0.55 8.37 7.95 1b9iA1 LEU 367 HA 0.09 0.06 0.40 -0.75 4.35 4.15 1b9iA1 LEU 367 HB2 0.06 0.26 0.13 -0.04 1.64 2.05 1b9iA1 LEU 367 HB3 0.03 -0.02 0.18 -0.04 1.64 1.79 1b9iA1 LEU 367 HG 0.10 -0.06 -0.10 -0.04 1.64 1.54 1b9iA1 LEU 367 HD13 -0.07 0.04 -0.06 -0.04 0.93 0.80 1b9iA1 LEU 367 HD23 0.27 -0.02 -0.18 -0.04 0.89 0.92 1b9iA1 LEU 368 H 0.11 0.20 -0.68 -0.55 8.37 7.45 1b9iA1 LEU 368 HA 0.09 0.07 0.75 -0.75 4.35 4.50 1b9iA1 LEU 368 HB2 0.13 0.21 0.00 -0.04 1.64 1.94 1b9iA1 LEU 368 HB3 0.13 -0.10 0.07 -0.04 1.64 1.69 1b9iA1 LEU 368 HG 0.09 0.07 -0.12 -0.04 1.64 1.65 1b9iA1 LEU 368 HD13 0.23 -0.02 -0.03 -0.04 0.93 1.07 1b9iA1 LEU 368 HD23 0.11 -0.01 0.03 -0.04 0.89 0.98 1b9iA1 ALA 369 H 0.15 0.36 -0.21 -0.55 8.40 8.16 1b9iA1 ALA 369 HA 0.10 0.07 0.76 -0.75 4.34 4.51 1b9iA1 ALA 369 HB3 0.20 -0.01 0.27 -0.04 1.41 1.83 1b9iA1 GLY 370 H 0.03 0.09 0.19 -0.55 8.43 8.19 1b9iA1 GLY 370 HA2 0.03 0.15 0.63 -0.51 4.01 4.31 1b9iA1 GLY 370 HA3 0.02 -0.01 0.33 -0.51 4.01 3.84 1b9iA1 GLU 371 H 0.03 0.15 0.15 -0.55 8.60 8.37 1b9iA1 GLU 371 HA -0.04 0.08 0.38 -0.75 4.29 3.96 1b9iA1 GLU 371 HB2 0.04 -0.01 0.20 -0.04 2.09 2.29 1b9iA1 GLU 371 HB3 0.05 0.02 0.08 -0.04 1.99 2.10 1b9iA1 GLU 371 HG2 -0.02 0.05 0.03 -0.04 2.34 2.36 1b9iA1 GLU 371 HG3 0.02 0.01 0.08 -0.04 2.34 2.41 1b9iA1 PRO 372 HA 0.16 0.06 0.30 -0.51 4.44 4.45 1b9iA1 PRO 372 HB2 0.01 0.05 0.05 -0.04 2.28 2.35 1b9iA1 PRO 372 HB3 0.03 0.07 0.09 -0.04 2.02 2.17 1b9iA1 PRO 372 HG2 0.02 0.06 0.07 -0.04 2.03 2.13 1b9iA1 PRO 372 HG3 0.04 0.07 0.08 -0.04 2.03 2.18 1b9iA1 PRO 372 HD2 0.03 -0.02 -0.01 -0.04 3.68 3.64 1b9iA1 PRO 372 HD3 0.06 0.12 0.16 -0.04 3.65 3.95 1b9iA1 GLU 373 H 0.01 0.17 -0.33 -0.55 8.60 7.90 1b9iA1 GLU 373 HA -0.03 0.04 0.46 -0.75 4.29 4.00 1b9iA1 GLU 373 HB2 -0.01 0.10 0.14 -0.04 2.09 2.28 1b9iA1 GLU 373 HB3 -0.21 0.03 0.07 -0.04 1.99 1.84 1b9iA1 GLU 373 HG2 -0.27 0.17 0.21 -0.04 2.34 2.41 1b9iA1 GLU 373 HG3 -0.13 -0.02 0.10 -0.04 2.34 2.24 1b9iA1 LEU 374 H 0.01 0.42 -0.11 -0.55 8.37 8.15 1b9iA1 LEU 374 HA 0.08 0.05 0.54 -0.75 4.35 4.27 1b9iA1 LEU 374 HB2 -0.13 0.06 0.07 -0.04 1.64 1.60 1b9iA1 LEU 374 HB3 -0.09 -0.05 -0.05 -0.04 1.64 1.41 1b9iA1 LEU 374 HG 0.08 0.06 -0.09 -0.04 1.64 1.65 1b9iA1 LEU 374 HD13 0.01 0.01 -0.08 -0.04 0.93 0.83 1b9iA1 LEU 374 HD23 0.09 -0.00 -0.11 -0.04 0.89 0.83 1b9iA1 HIS 375 H -0.06 0.46 -0.17 -0.55 8.41 8.10 1b9iA1 HIS 375 HA -0.01 0.05 0.59 -0.75 4.63 4.52 1b9iA1 HIS 375 HB2 -0.00 0.15 0.15 -0.04 3.26 3.52 1b9iA1 HIS 375 HB3 -0.01 -0.03 -0.06 -0.04 3.20 3.06 1b9iA1 HIS 375 HD2 -0.00 -0.08 -0.22 -0.04 6.97 6.62 1b9iA1 HIS 375 HE1 -0.02 0.01 -0.02 -0.04 7.75 7.68 1b9iA1 ALA 376 H 0.09 0.59 0.05 -0.55 8.40 8.59 1b9iA1 ALA 376 HA 0.05 0.01 0.47 -0.75 4.34 4.12 1b9iA1 ALA 376 HB3 0.02 0.03 0.15 -0.04 1.41 1.57 1b9iA1 THR 377 H 0.09 0.46 -0.24 -0.55 8.28 8.03 1b9iA1 THR 377 HA 0.11 0.05 0.35 -0.75 4.39 4.15 1b9iA1 THR 377 HB 0.10 0.07 0.17 -0.04 4.32 4.62 1b9iA1 THR 377 HG23 0.06 -0.02 -0.18 -0.04 1.22 1.03 1b9iA1 ALA 378 H 0.01 0.54 -0.14 -0.55 8.40 8.27 1b9iA1 ALA 378 HA -0.06 -0.00 0.41 -0.75 4.34 3.93 1b9iA1 ALA 378 HB3 -0.04 0.03 0.07 -0.04 1.41 1.43 1b9iA1 GLU 379 H 0.03 0.48 -0.31 -0.55 8.60 8.25 1b9iA1 GLU 379 HA 0.00 0.02 0.28 -0.75 4.29 3.84 1b9iA1 GLU 379 HB2 0.03 0.13 0.17 -0.04 2.09 2.38 1b9iA1 GLU 379 HB3 0.01 0.01 -0.08 -0.04 1.99 1.89 1b9iA1 GLU 379 HG2 0.00 -0.05 0.00 -0.04 2.34 2.26 1b9iA1 GLU 379 HG3 0.01 -0.01 0.01 -0.04 2.34 2.31 1b9iA1 ILE 380 H 0.02 0.56 -0.05 -0.55 8.25 8.23 1b9iA1 ILE 380 HA 0.01 -0.03 0.44 -0.75 4.18 3.85 1b9iA1 ILE 380 HB 0.04 0.17 0.19 -0.04 1.89 2.25 1b9iA1 ILE 380 HG12 0.02 -0.05 0.09 -0.04 1.49 1.51 1b9iA1 ILE 380 HG13 0.02 0.01 0.14 -0.04 1.21 1.35 1b9iA1 ILE 380 HG23 0.02 -0.02 -0.07 -0.04 0.93 0.82 1b9iA1 ILE 380 HD13 0.06 0.00 -0.03 -0.04 0.88 0.87 1b9iA1 ILE 381 H -0.00 0.57 -0.22 -0.55 8.25 8.04 1b9iA1 ILE 381 HA 0.01 -0.03 0.31 -0.75 4.18 3.72 1b9iA1 ILE 381 HB -0.10 0.09 0.03 -0.04 1.89 1.87 1b9iA1 ILE 381 HG12 0.07 -0.07 -0.11 -0.04 1.49 1.34 1b9iA1 ILE 381 HG13 0.01 0.17 -0.06 -0.04 1.21 1.28 1b9iA1 ILE 381 HG23 -0.20 -0.02 -0.19 -0.04 0.93 0.48 1b9iA1 ILE 381 HD13 -0.15 -0.02 -0.18 -0.04 0.88 0.49 1b9iA1 ALA 382 H -0.02 0.56 -0.22 -0.55 8.40 8.18 1b9iA1 ALA 382 HA -0.03 0.02 0.60 -0.75 4.34 4.18 1b9iA1 ALA 382 HB3 -0.02 0.01 0.15 -0.04 1.41 1.50 1b9iA1 ASP 383 H -0.00 0.63 -0.03 -0.55 8.40 8.44 1b9iA1 ASP 383 HA -0.00 -0.02 0.41 -0.75 4.63 4.27 1b9iA1 ASP 383 HB2 0.00 0.19 0.23 -0.04 2.71 3.10 1b9iA1 ASP 383 HB3 0.00 -0.01 0.06 -0.04 2.70 2.71 1b9iA1 ALA 384 H 0.01 0.63 -0.04 -0.55 8.40 8.45 1b9iA1 ALA 384 HA 0.01 -0.03 0.26 -0.75 4.34 3.82 1b9iA1 ALA 384 HB3 0.02 0.01 0.02 -0.04 1.41 1.41 1b9iA1 VAL 385 H 0.01 0.64 -0.26 -0.55 8.24 8.08 1b9iA1 VAL 385 HA 0.04 -0.05 0.40 -0.75 4.13 3.75 1b9iA1 VAL 385 HB 0.01 0.17 0.18 -0.04 2.12 2.44 1b9iA1 VAL 385 HG13 0.03 -0.02 -0.01 -0.04 0.97 0.93 1b9iA1 VAL 385 HG23 0.07 -0.02 -0.01 -0.04 0.95 0.95 1b9iA1 GLY 386 H 0.01 0.46 -0.41 -0.55 8.43 7.94 1b9iA1 GLY 386 HA2 0.01 -0.02 0.16 -0.51 4.01 3.65 1b9iA1 GLY 386 HA3 0.00 -0.00 0.36 -0.51 4.01 3.87 1b9iA1 ARG 387 H 0.01 0.29 -0.16 -0.55 8.46 8.04 1b9iA1 ARG 387 HA 0.01 0.07 0.40 -0.75 4.34 4.07 1b9iA1 ARG 387 HB2 0.01 0.07 0.05 -0.04 1.90 1.99 1b9iA1 ARG 387 HB3 0.00 -0.09 0.12 -0.04 1.80 1.79 1b9iA1 ARG 387 HG2 0.00 -0.05 -0.05 -0.04 1.67 1.54 1b9iA1 ARG 387 HG3 0.00 0.13 0.03 -0.04 1.67 1.79 1b9iA1 ARG 387 HD2 0.00 -0.02 -0.01 -0.04 3.22 3.14 1b9iA1 ARG 387 HD3 0.00 -0.06 -0.02 -0.04 3.22 3.10 1b9iA1 ALA 388 H 0.01 0.37 -0.48 -0.55 8.40 7.76 1b9iA1 ALA 388 HA 0.01 0.06 0.19 -0.75 4.34 3.85 1b9iA1 ALA 388 HB3 0.02 0.04 0.04 -0.04 1.41 1.46