============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 74 rings ring int. center anis. iso. TYR 27 0.840 71.277 -15.168 1.036 -99.200 -91.000 TRP 32 1.040 61.489 -14.331 14.369 -99.200 -91.000 TRP6 32 1.020 61.317 -16.076 15.928 -99.200 -91.000 HIS 47 0.900 67.191 -13.277 19.281 -99.200 -91.000 PHE 48 1.000 69.409 -14.135 10.908 -99.200 -91.000 PHE 49 1.000 61.291 -18.459 8.688 -99.200 -91.000 HIS 61 0.900 76.744 -13.588 2.508 -99.200 -91.000 TYR 97 0.840 39.326 -22.150 24.499 -99.200 -91.000 TYR 98 0.840 40.433 -19.231 29.295 -99.200 -91.000 TYR 101 0.840 50.475 -19.876 21.857 -99.200 -91.000 HIS 102 0.900 42.259 -21.593 22.039 -99.200 -91.000 TYR 108 0.840 35.863 -12.650 14.976 -99.200 -91.000 TRP 110 1.040 36.840 -17.765 24.947 -99.200 -91.000 TRP6 110 1.020 37.405 -15.515 25.376 -99.200 -91.000 PHE 113 1.000 31.781 -20.910 26.597 -99.200 -91.000 HIS 118 0.900 31.311 -16.083 33.225 -99.200 -91.000 HIS 126 0.900 30.859 -4.035 14.920 -99.200 -91.000 PHE 131 1.000 42.136 -3.123 2.954 -99.200 -91.000 TYR 134 0.840 37.595 -11.975 8.846 -99.200 -91.000 TYR 137 0.840 32.555 -8.738 17.842 -99.200 -91.000 TRP 153 1.040 42.716 -0.212 25.295 -99.200 -91.000 TRP6 153 1.020 40.847 -0.614 23.925 -99.200 -91.000 HIS 159 0.900 53.112 -5.015 16.485 -99.200 -91.000 TRP 163 1.040 50.345 -16.467 16.675 -99.200 -91.000 TRP6 163 1.020 50.100 -18.702 15.936 -99.200 -91.000 PHE 168 1.000 47.563 -10.476 30.250 -99.200 -91.000 TRP 171 1.040 45.946 -17.300 32.006 -99.200 -91.000 TRP6 171 1.020 46.063 -16.142 34.051 -99.200 -91.000 PHE 172 1.000 42.311 -8.842 32.749 -99.200 -91.000 HIS 175 0.900 43.471 -16.087 37.321 -99.200 -91.000 PHE 179 1.000 41.137 -18.830 40.361 -99.200 -91.000 TYR 180 0.840 33.176 -10.835 40.707 -99.200 -91.000 TYR 186 0.840 41.603 -12.139 41.012 -99.200 -91.000 PHE 195 1.000 40.806 -4.341 34.636 -99.200 -91.000 TYR 196 0.840 35.370 0.006 28.413 -99.200 -91.000 TYR 206 0.840 45.869 -14.762 16.261 -99.200 -91.000 TYR 208 0.840 49.130 -13.592 4.918 -99.200 -91.000 TRP 210 1.040 46.380 -18.977 14.302 -99.200 -91.000 TRP6 210 1.020 45.937 -21.210 14.937 -99.200 -91.000 TRP 216 1.040 51.410 -10.107 7.754 -99.200 -91.000 TRP6 216 1.020 52.534 -9.650 5.738 -99.200 -91.000 PHE 222 1.000 45.138 -5.087 -1.809 -99.200 -91.000 TYR 223 0.840 46.177 1.904 2.036 -99.200 -91.000 HIS 227 0.900 56.423 -1.353 -6.188 -99.200 -91.000 PHE 237 1.000 47.195 3.318 17.885 -99.200 -91.000 HIS 241 0.900 58.442 14.868 17.147 -99.200 -91.000 TRP 242 1.040 52.013 8.679 11.437 -99.200 -91.000 TRP6 242 1.020 52.114 9.236 9.153 -99.200 -91.000 TYR 256 0.840 53.405 1.892 4.620 -99.200 -91.000 TYR 260 0.840 44.876 8.951 5.914 -99.200 -91.000 PHE 273 1.000 35.688 1.476 23.524 -99.200 -91.000 TYR 284 0.840 47.087 1.987 25.020 -99.200 -91.000 HIS 288 0.900 52.738 -4.779 21.296 -99.200 -91.000 TYR 290 0.840 61.504 -12.446 20.887 -99.200 -91.000 HIS 293 0.900 62.731 -4.779 26.968 -99.200 -91.000 PHE 296 1.000 58.210 4.661 31.904 -99.200 -91.000 TYR 298 0.840 56.282 12.050 25.603 -99.200 -91.000 TYR 300 0.840 56.089 12.034 21.174 -99.200 -91.000 HIS 308 0.900 61.559 9.118 33.047 -99.200 -91.000 TYR 331 0.840 58.356 -9.610 32.055 -99.200 -91.000 TYR 333 0.840 62.015 -0.279 35.926 -99.200 -91.000 TYR 341 0.840 62.640 -0.124 18.501 -99.200 -91.000 TRP 350 1.040 46.424 9.293 19.926 -99.200 -91.000 TRP6 350 1.020 44.676 7.882 20.609 -99.200 -91.000 TYR 352 0.840 52.122 10.922 29.022 -99.200 -91.000 TYR 358 0.840 48.484 6.729 36.577 -99.200 -91.000 PHE 360 1.000 52.593 2.013 32.928 -99.200 -91.000 TYR 370 0.840 61.360 -23.120 23.101 -99.200 -91.000 PHE 372 1.000 58.083 -12.481 17.175 -99.200 -91.000 TYR 378 0.840 58.422 -22.065 28.414 -99.200 -91.000 PHE 387 1.000 45.144 -11.065 36.919 -99.200 -91.000 TRP 395 1.040 44.479 -3.473 43.402 -99.200 -91.000 TRP6 395 1.020 42.858 -2.779 44.926 -99.200 -91.000 HIS 396 0.900 50.700 4.082 41.291 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3d68B1 ALA 1 HA -0.00 -0.10 0.34 -0.75 4.34 3.83 3d68B1 ALA 1 HB3 0.14 -0.01 0.11 -0.04 1.41 1.61 3d68B1 GLN 2 H 0.08 -0.06 0.13 -0.55 8.47 8.08 3d68B1 GLN 2 HA -0.02 0.27 0.84 -0.75 4.36 4.70 3d68B1 GLN 2 HB2 0.03 -0.05 0.12 -0.04 2.15 2.21 3d68B1 GLN 2 HB3 0.03 -0.05 -0.01 -0.04 2.02 1.95 3d68B1 GLN 2 HG2 -0.00 -0.00 0.05 -0.04 2.40 2.41 3d68B1 GLN 2 HG3 -0.01 0.16 -0.05 -0.04 2.39 2.45 3d68B1 GLN 2 HE21 0.01 -0.03 0.02 -0.04 6.97 6.93 3d68B1 GLN 2 HE22 0.00 0.07 0.02 -0.04 7.69 7.74 3d68B1 SER 3 H 0.13 0.10 0.22 -0.55 8.46 8.36 3d68B1 SER 3 HA 0.08 0.07 0.61 -0.75 4.49 4.50 3d68B1 SER 3 HB2 0.04 -0.06 0.18 -0.04 3.95 4.07 3d68B1 SER 3 HB3 0.04 0.08 -0.19 -0.04 3.93 3.82 3d68B1 GLY 4 H 0.11 0.15 0.31 -0.55 8.43 8.46 3d68B1 GLY 4 HA2 0.00 0.01 0.45 -0.51 4.01 3.96 3d68B1 GLY 4 HA3 0.04 0.31 0.61 -0.51 4.01 4.46 3d68B1 GLN 5 H -0.13 0.47 0.32 -0.55 8.47 8.59 3d68B1 GLN 5 HA -0.04 0.29 1.06 -0.75 4.36 4.91 3d68B1 GLN 5 HB2 -0.13 -0.06 0.07 -0.04 2.15 1.99 3d68B1 GLN 5 HB3 -0.14 0.01 -0.03 -0.04 2.02 1.82 3d68B1 GLN 5 HG2 -0.07 0.18 0.16 -0.04 2.40 2.63 3d68B1 GLN 5 HG3 -0.06 -0.13 -0.19 -0.04 2.39 1.97 3d68B1 GLN 5 HE21 -0.06 -0.00 -0.02 -0.04 6.97 6.84 3d68B1 GLN 5 HE22 -0.06 -0.03 -0.00 -0.04 7.69 7.56 3d68B1 VAL 6 H -0.20 0.32 0.29 -0.55 8.24 8.10 3d68B1 VAL 6 HA -0.40 0.28 1.05 -0.75 4.13 4.31 3d68B1 VAL 6 HB -0.50 -0.06 0.07 -0.04 2.12 1.59 3d68B1 VAL 6 HG13 -0.93 0.01 -0.28 -0.04 0.97 -0.27 3d68B1 VAL 6 HG23 -0.93 -0.01 -0.13 -0.04 0.95 -0.16 3d68B1 LEU 7 H -0.68 0.68 0.32 -0.55 8.37 8.15 3d68B1 LEU 7 HA -0.35 0.03 0.91 -0.75 4.35 4.19 3d68B1 LEU 7 HB2 -1.17 0.02 -0.03 -0.04 1.64 0.42 3d68B1 LEU 7 HB3 -0.40 0.07 -0.05 -0.04 1.64 1.22 3d68B1 LEU 7 HG -0.33 -0.00 -0.17 -0.04 1.64 1.10 3d68B1 LEU 7 HD13 -0.08 0.01 -0.13 -0.04 0.93 0.69 3d68B1 LEU 7 HD23 -0.20 -0.00 -0.29 -0.04 0.89 0.36 3d68B1 ALA 8 H -0.24 0.68 0.39 -0.55 8.40 8.68 3d68B1 ALA 8 HA -0.09 0.25 1.02 -0.75 4.34 4.76 3d68B1 ALA 8 HB3 -0.04 0.01 0.08 -0.04 1.41 1.42 3d68B1 ALA 9 H 0.10 0.27 0.16 -0.55 8.40 8.38 3d68B1 ALA 9 HA 0.04 0.31 0.91 -0.75 4.34 4.85 3d68B1 ALA 9 HB3 0.19 -0.04 0.04 -0.04 1.41 1.56 3d68B1 LEU 10 H 0.04 0.27 -0.02 -0.55 8.37 8.11 3d68B1 LEU 10 HA 0.02 0.09 0.30 -0.75 4.35 4.01 3d68B1 LEU 10 HB2 0.02 0.06 -0.15 -0.04 1.64 1.53 3d68B1 LEU 10 HB3 0.01 -0.05 0.06 -0.04 1.64 1.61 3d68B1 LEU 10 HG 0.01 -0.01 -0.24 -0.04 1.64 1.36 3d68B1 LEU 10 HD13 0.01 -0.01 -0.08 -0.04 0.93 0.80 3d68B1 LEU 10 HD23 0.00 0.05 -0.27 -0.04 0.89 0.63 3d68B1 PRO 11 HA 0.01 -0.01 0.40 -0.51 4.44 4.33 3d68B1 PRO 11 HB2 -0.00 -0.12 -0.15 -0.04 2.28 1.97 3d68B1 PRO 11 HB3 0.01 0.02 -0.25 -0.04 2.02 1.76 3d68B1 PRO 11 HG2 -0.00 0.31 0.00 -0.04 2.03 2.30 3d68B1 PRO 11 HG3 0.00 -0.02 -0.06 -0.04 2.03 1.91 3d68B1 PRO 11 HD2 0.01 0.32 0.14 -0.04 3.68 4.11 3d68B1 PRO 11 HD3 0.03 -0.00 0.05 -0.04 3.65 3.68 3d68B1 ARG 12 H -0.00 -0.00 0.25 -0.55 8.46 8.16 3d68B1 ARG 12 HA -0.00 0.30 0.86 -0.75 4.34 4.74 3d68B1 ARG 12 HB2 -0.00 -0.03 0.11 -0.04 1.90 1.94 3d68B1 ARG 12 HB3 -0.00 -0.03 0.14 -0.04 1.80 1.86 3d68B1 ARG 12 HG2 -0.00 0.04 -0.10 -0.04 1.67 1.57 3d68B1 ARG 12 HG3 -0.00 0.18 -0.23 -0.04 1.67 1.58 3d68B1 ARG 12 HD2 -0.00 -0.04 0.01 -0.04 3.22 3.14 3d68B1 ARG 12 HD3 -0.00 0.03 0.00 -0.04 3.22 3.21 3d68B1 THR 13 H -0.01 0.03 0.18 -0.55 8.28 7.94 3d68B1 THR 13 HA -0.01 0.27 0.80 -0.75 4.39 4.70 3d68B1 THR 13 HB -0.01 -0.10 0.08 -0.04 4.32 4.25 3d68B1 THR 13 HG23 -0.01 0.06 -0.06 -0.04 1.22 1.17 3d68B1 SER 14 H -0.01 0.25 0.16 -0.55 8.46 8.31 3d68B1 SER 14 HA -0.01 0.09 0.35 -0.75 4.49 4.17 3d68B1 SER 14 HB2 -0.01 0.02 0.05 -0.04 3.95 3.97 3d68B1 SER 14 HB3 -0.01 0.07 0.09 -0.04 3.93 4.04 3d68B1 ARG 15 H -0.01 0.08 -0.25 -0.55 8.46 7.72 3d68B1 ARG 15 HA -0.01 0.11 0.47 -0.75 4.34 4.16 3d68B1 ARG 15 HB2 -0.01 0.00 0.07 -0.04 1.90 1.92 3d68B1 ARG 15 HB3 -0.01 0.03 0.03 -0.04 1.80 1.80 3d68B1 ARG 15 HG2 -0.01 0.02 -0.12 -0.04 1.67 1.53 3d68B1 ARG 15 HG3 -0.01 -0.01 0.05 -0.04 1.67 1.66 3d68B1 ARG 15 HD2 -0.01 0.04 -0.02 -0.04 3.22 3.18 3d68B1 ARG 15 HD3 -0.01 0.03 -0.02 -0.04 3.22 3.18 3d68B1 GLN 16 H -0.01 0.09 -0.08 -0.55 8.47 7.93 3d68B1 GLN 16 HA -0.00 0.14 0.54 -0.75 4.36 4.27 3d68B1 GLN 16 HB2 -0.00 -0.22 0.26 -0.04 2.15 2.15 3d68B1 GLN 16 HB3 0.00 0.06 0.09 -0.04 2.02 2.13 3d68B1 GLN 16 HG2 -0.01 0.15 0.04 -0.04 2.40 2.54 3d68B1 GLN 16 HG3 -0.01 -0.09 0.11 -0.04 2.39 2.37 3d68B1 GLN 16 HE21 -0.01 0.19 0.16 -0.04 6.97 7.27 3d68B1 GLN 16 HE22 -0.01 0.07 0.04 -0.04 7.69 7.75 3d68B1 VAL 17 H -0.01 0.46 -0.12 -0.55 8.24 8.02 3d68B1 VAL 17 HA -0.01 0.06 0.38 -0.75 4.13 3.80 3d68B1 VAL 17 HB -0.01 0.05 0.03 -0.04 2.12 2.14 3d68B1 VAL 17 HG13 -0.02 0.01 -0.21 -0.04 0.97 0.71 3d68B1 VAL 17 HG23 -0.01 -0.02 -0.34 -0.04 0.95 0.53 3d68B1 GLN 18 H -0.01 0.42 -0.23 -0.55 8.47 8.10 3d68B1 GLN 18 HA -0.02 0.00 0.26 -0.75 4.36 3.86 3d68B1 GLN 18 HB2 -0.01 0.16 0.20 -0.04 2.15 2.46 3d68B1 GLN 18 HB3 -0.01 0.05 0.04 -0.04 2.02 2.06 3d68B1 GLN 18 HG2 -0.02 -0.05 0.06 -0.04 2.40 2.36 3d68B1 GLN 18 HG3 -0.02 -0.00 0.03 -0.04 2.39 2.37 3d68B1 GLN 18 HE21 -0.01 -0.01 -0.01 -0.04 6.97 6.90 3d68B1 GLN 18 HE22 -0.02 -0.01 -0.00 -0.04 7.69 7.62 3d68B1 VAL 19 H -0.00 0.47 -0.26 -0.55 8.24 7.90 3d68B1 VAL 19 HA 0.03 0.00 0.45 -0.75 4.13 3.85 3d68B1 VAL 19 HB 0.01 0.10 0.22 -0.04 2.12 2.41 3d68B1 VAL 19 HG13 0.05 -0.01 -0.16 -0.04 0.97 0.81 3d68B1 VAL 19 HG23 0.02 -0.01 0.02 -0.04 0.95 0.94 3d68B1 LEU 20 H -0.01 0.61 -0.05 -0.55 8.37 8.37 3d68B1 LEU 20 HA -0.05 -0.04 0.24 -0.75 4.35 3.74 3d68B1 LEU 20 HB2 -0.02 0.17 0.16 -0.04 1.64 1.91 3d68B1 LEU 20 HB3 -0.06 -0.06 -0.02 -0.04 1.64 1.45 3d68B1 LEU 20 HG 0.01 0.09 0.02 -0.04 1.64 1.72 3d68B1 LEU 20 HD13 0.06 -0.01 -0.04 -0.04 0.93 0.89 3d68B1 LEU 20 HD23 -0.02 -0.02 -0.07 -0.04 0.89 0.74 3d68B1 GLN 21 H -0.03 0.50 -0.39 -0.55 8.47 8.01 3d68B1 GLN 21 HA -0.06 -0.05 0.45 -0.75 4.36 3.95 3d68B1 GLN 21 HB2 -0.03 0.14 0.16 -0.04 2.15 2.38 3d68B1 GLN 21 HB3 -0.04 -0.12 0.01 -0.04 2.02 1.83 3d68B1 GLN 21 HG2 -0.04 0.02 0.02 -0.04 2.40 2.36 3d68B1 GLN 21 HG3 -0.03 0.26 0.01 -0.04 2.39 2.58 3d68B1 GLN 21 HE21 -0.03 -0.04 -0.02 -0.04 6.97 6.83 3d68B1 GLN 21 HE22 -0.04 0.40 0.08 -0.04 7.69 8.09 3d68B1 ASN 22 H -0.02 0.61 0.02 -0.55 8.53 8.59 3d68B1 ASN 22 HA -0.05 -0.07 0.21 -0.75 4.76 4.10 3d68B1 ASN 22 HB2 0.00 0.13 0.17 -0.04 2.88 3.14 3d68B1 ASN 22 HB3 -0.03 -0.07 0.06 -0.04 2.79 2.71 3d68B1 ASN 22 HD21 -0.01 -0.04 0.01 -0.04 7.03 6.94 3d68B1 ASN 22 HD22 -0.01 -0.01 0.01 -0.04 7.74 7.69 3d68B1 LEU 23 H -0.04 0.48 -0.56 -0.55 8.37 7.71 3d68B1 LEU 23 HA -0.00 -0.03 0.38 -0.75 4.35 3.94 3d68B1 LEU 23 HB2 -0.04 0.10 0.02 -0.04 1.64 1.68 3d68B1 LEU 23 HB3 -0.17 0.05 -0.01 -0.04 1.64 1.46 3d68B1 LEU 23 HG 0.09 -0.08 -0.05 -0.04 1.64 1.55 3d68B1 LEU 23 HD13 0.12 -0.00 -0.10 -0.04 0.93 0.90 3d68B1 LEU 23 HD23 -0.21 -0.01 -0.13 -0.04 0.89 0.49 3d68B1 THR 24 H -0.10 0.52 -0.02 -0.55 8.28 8.13 3d68B1 THR 24 HA -0.08 -0.02 0.36 -0.75 4.39 3.90 3d68B1 THR 24 HB -0.05 -0.06 0.04 -0.04 4.32 4.21 3d68B1 THR 24 HG23 -0.15 0.03 0.03 -0.04 1.22 1.09 3d68B1 THR 25 H -0.06 0.23 -0.24 -0.55 8.28 7.65 3d68B1 THR 25 HA -0.05 -0.00 0.51 -0.75 4.39 4.09 3d68B1 THR 25 HB -0.07 0.19 0.15 -0.04 4.32 4.54 3d68B1 THR 25 HG23 -0.07 -0.02 -0.09 -0.04 1.22 1.00 3d68B1 THR 26 H -0.13 0.39 -0.15 -0.55 8.28 7.85 3d68B1 THR 26 HA -0.23 -0.04 0.21 -0.75 4.39 3.58 3d68B1 THR 26 HB -0.53 0.04 0.17 -0.04 4.32 3.96 3d68B1 THR 26 HG23 -0.91 -0.04 -0.12 -0.04 1.22 0.11 3d68B1 TYR 27 H -0.03 0.54 0.04 -0.55 8.29 8.29 3d68B1 TYR 27 HA -0.07 0.10 0.61 -0.75 4.56 4.45 3d68B1 TYR 27 HB2 -0.11 0.09 -0.08 -0.04 3.06 2.91 3d68B1 TYR 27 HB3 -0.09 -0.16 0.01 -0.04 2.98 2.71 3d68B1 TYR 27 HD2 -0.13 0.03 0.00 -0.04 7.15 7.02 3d68B1 TYR 27 HE2 -0.31 -0.01 -0.06 -0.04 6.85 6.43 3d68B1 GLU 28 H 0.11 0.04 0.10 -0.55 8.60 8.30 3d68B1 GLU 28 HA 0.04 0.24 0.64 -0.75 4.29 4.45 3d68B1 GLU 28 HB2 0.01 -0.12 0.24 -0.04 2.09 2.18 3d68B1 GLU 28 HB3 0.02 -0.04 0.16 -0.04 1.99 2.09 3d68B1 GLU 28 HG2 0.06 0.04 0.04 -0.04 2.34 2.44 3d68B1 GLU 28 HG3 0.04 0.11 -0.02 -0.04 2.34 2.42 3d68B1 ILE 29 H 0.03 0.59 0.25 -0.55 8.25 8.56 3d68B1 ILE 29 HA -0.02 0.34 0.89 -0.75 4.18 4.64 3d68B1 ILE 29 HB -0.05 0.14 -0.03 -0.04 1.89 1.91 3d68B1 ILE 29 HG12 0.00 0.00 -0.23 -0.04 1.49 1.23 3d68B1 ILE 29 HG13 -0.03 -0.13 -0.56 -0.04 1.21 0.45 3d68B1 ILE 29 HG23 -0.12 -0.04 -0.28 -0.04 0.93 0.46 3d68B1 ILE 29 HD13 -0.22 0.03 -0.28 -0.04 0.88 0.37 3d68B1 VAL 30 H 0.22 0.56 0.19 -0.55 8.24 8.66 3d68B1 VAL 30 HA 0.17 0.14 0.76 -0.75 4.13 4.45 3d68B1 VAL 30 HB 0.52 -0.09 0.16 -0.04 2.12 2.67 3d68B1 VAL 30 HG13 0.29 0.04 -0.02 -0.04 0.97 1.24 3d68B1 VAL 30 HG23 0.29 -0.01 -0.11 -0.04 0.95 1.08 3d68B1 LEU 31 H 0.14 0.13 0.00 -0.55 8.37 8.09 3d68B1 LEU 31 HA 0.27 -0.02 0.52 -0.75 4.35 4.37 3d68B1 LEU 31 HB2 0.09 -0.04 0.06 -0.04 1.64 1.72 3d68B1 LEU 31 HB3 0.13 0.43 -0.26 -0.04 1.64 1.90 3d68B1 LEU 31 HG 0.01 -0.07 -0.07 -0.04 1.64 1.47 3d68B1 LEU 31 HD13 -0.01 -0.01 -0.42 -0.04 0.93 0.45 3d68B1 LEU 31 HD23 0.11 0.01 -0.15 -0.04 0.89 0.83 3d68B1 TRP 32 H 0.47 0.46 0.41 -0.55 7.97 8.77 3d68B1 TRP 32 HA 0.30 0.12 0.80 -0.75 4.62 5.08 3d68B1 TRP 32 HB2 0.20 0.10 -0.03 -0.04 3.23 3.47 3d68B1 TRP 32 HB3 0.14 -0.06 -0.08 -0.04 3.23 3.19 3d68B1 TRP 32 HD1 0.28 0.21 -0.33 -0.04 7.22 7.33 3d68B1 TRP 32 HE1 0.15 0.02 -0.05 -0.04 10.20 10.27 3d68B1 TRP 32 HE3 -0.06 0.04 -0.10 -0.04 7.59 7.43 3d68B1 TRP 32 HZ2 -0.04 0.05 -0.09 -0.04 7.44 7.32 3d68B1 TRP 32 HZ3 -0.30 0.08 -0.33 -0.04 7.13 6.54 3d68B1 TRP 32 HH2 -0.11 0.09 -0.04 -0.04 7.19 7.10 3d68B1 GLN 33 H 0.34 0.39 0.29 -0.55 8.47 8.94 3d68B1 GLN 33 HA 0.00 0.05 0.64 -0.75 4.36 4.31 3d68B1 GLN 33 HB2 -0.09 -0.02 -0.08 -0.04 2.15 1.92 3d68B1 GLN 33 HB3 -0.16 -0.07 0.15 -0.04 2.02 1.90 3d68B1 GLN 33 HG2 -0.14 0.11 -0.28 -0.04 2.40 2.05 3d68B1 GLN 33 HG3 -0.10 -0.04 -0.01 -0.04 2.39 2.19 3d68B1 GLN 33 HE21 -0.12 -0.05 -0.01 -0.04 6.97 6.75 3d68B1 GLN 33 HE22 -0.13 0.07 -0.05 -0.04 7.69 7.53 3d68B1 PRO 34 HA -0.05 0.12 0.26 -0.51 4.44 4.26 3d68B1 PRO 34 HB2 -0.19 -0.14 0.02 -0.04 2.28 1.93 3d68B1 PRO 34 HB3 -0.12 0.15 0.01 -0.04 2.02 2.02 3d68B1 PRO 34 HG2 -0.07 0.10 -0.22 -0.04 2.03 1.79 3d68B1 PRO 34 HG3 -0.08 0.17 -0.41 -0.04 2.03 1.66 3d68B1 PRO 34 HD2 -0.00 0.04 0.19 -0.04 3.68 3.87 3d68B1 PRO 34 HD3 -0.04 0.19 0.06 -0.04 3.65 3.82 3d68B1 VAL 35 H -0.11 0.15 0.03 -0.55 8.24 7.76 3d68B1 VAL 35 HA 0.01 0.20 0.26 -0.75 4.13 3.85 3d68B1 VAL 35 HB -0.09 -0.06 -0.21 -0.04 2.12 1.72 3d68B1 VAL 35 HG13 -0.05 0.01 -0.04 -0.04 0.97 0.85 3d68B1 VAL 35 HG23 -0.14 0.01 0.04 -0.04 0.95 0.82 3d68B1 THR 36 H -0.13 0.15 -0.23 -0.55 8.28 7.52 3d68B1 THR 36 HA -0.04 0.22 0.86 -0.75 4.39 4.68 3d68B1 THR 36 HB -0.07 -0.08 -0.02 -0.04 4.32 4.11 3d68B1 THR 36 HG23 -0.06 0.00 -0.22 -0.04 1.22 0.91 3d68B1 ALA 37 H -0.04 0.20 0.10 -0.55 8.40 8.10 3d68B1 ALA 37 HA -0.05 0.14 0.32 -0.75 4.34 3.99 3d68B1 ALA 37 HB3 -0.05 0.02 0.09 -0.04 1.41 1.43 3d68B1 ASP 38 H -0.06 0.01 -0.34 -0.55 8.40 7.45 3d68B1 ASP 38 HA -0.05 0.12 0.33 -0.75 4.63 4.28 3d68B1 ASP 38 HB2 -0.05 0.05 0.04 -0.04 2.71 2.71 3d68B1 ASP 38 HB3 -0.05 -0.06 0.02 -0.04 2.70 2.57 3d68B1 LEU 39 H -0.10 0.40 -0.48 -0.55 8.37 7.64 3d68B1 LEU 39 HA -0.11 0.15 0.54 -0.75 4.35 4.19 3d68B1 LEU 39 HB2 -0.20 0.07 0.05 -0.04 1.64 1.51 3d68B1 LEU 39 HB3 -0.23 0.03 0.06 -0.04 1.64 1.46 3d68B1 LEU 39 HG -0.23 -0.13 -0.15 -0.04 1.64 1.10 3d68B1 LEU 39 HD13 -0.76 -0.03 -0.03 -0.04 0.93 0.07 3d68B1 LEU 39 HD23 -0.23 0.05 -0.06 -0.04 0.89 0.60 3d68B1 ILE 40 H -0.06 0.33 -0.33 -0.55 8.25 7.64 3d68B1 ILE 40 HA -0.04 0.06 0.48 -0.75 4.18 3.93 3d68B1 ILE 40 HB -0.03 0.04 0.08 -0.04 1.89 1.94 3d68B1 ILE 40 HG12 -0.01 0.04 0.00 -0.04 1.49 1.48 3d68B1 ILE 40 HG13 -0.04 -0.06 -0.04 -0.04 1.21 1.03 3d68B1 ILE 40 HG23 -0.01 -0.01 -0.14 -0.04 0.93 0.73 3d68B1 ILE 40 HD13 -0.04 -0.02 -0.08 -0.04 0.88 0.69 3d68B1 VAL 41 H -0.03 0.24 0.16 -0.55 8.24 8.07 3d68B1 VAL 41 HA -0.02 0.15 0.90 -0.75 4.13 4.40 3d68B1 VAL 41 HB -0.01 -0.11 -0.02 -0.04 2.12 1.94 3d68B1 VAL 41 HG13 -0.02 0.04 -0.23 -0.04 0.97 0.71 3d68B1 VAL 41 HG23 -0.02 0.03 -0.04 -0.04 0.95 0.89 3d68B1 LYS 42 H -0.01 0.09 0.03 -0.55 8.42 7.98 3d68B1 LYS 42 HA -0.01 -0.06 0.07 -0.75 4.32 3.58 3d68B1 LYS 42 HB2 -0.01 -0.03 0.11 -0.04 1.87 1.90 3d68B1 LYS 42 HB3 -0.01 0.11 -0.01 -0.04 1.79 1.84 3d68B1 LYS 42 HG2 -0.01 -0.12 -0.30 -0.04 1.46 0.99 3d68B1 LYS 42 HG3 -0.01 -0.02 -0.03 -0.04 1.46 1.36 3d68B1 LYS 42 HD2 -0.01 0.04 0.02 -0.04 1.69 1.70 3d68B1 LYS 42 HD3 -0.01 0.18 0.02 -0.04 1.68 1.83 3d68B1 LYS 42 HE2 -0.01 -0.16 0.05 -0.04 2.99 2.83 3d68B1 LYS 42 HE3 -0.01 0.06 0.04 -0.04 2.99 3.04 3d68B1 LYS 43 H -0.01 0.03 -0.09 -0.55 8.42 7.79 3d68B1 LYS 43 HA -0.00 0.41 0.53 -0.75 4.32 4.51 3d68B1 LYS 43 HB2 -0.00 -0.05 0.13 -0.04 1.87 1.90 3d68B1 LYS 43 HB3 -0.00 0.01 0.17 -0.04 1.79 1.93 3d68B1 LYS 43 HG2 -0.00 0.06 -0.03 -0.04 1.46 1.45 3d68B1 LYS 43 HG3 -0.00 -0.11 -0.18 -0.04 1.46 1.12 3d68B1 LYS 43 HD2 -0.00 -0.03 0.03 -0.04 1.69 1.64 3d68B1 LYS 43 HD3 -0.00 0.01 0.03 -0.04 1.68 1.67 3d68B1 LYS 43 HE2 -0.00 0.04 0.04 -0.04 2.99 3.02 3d68B1 LYS 43 HE3 -0.01 -0.02 0.03 -0.04 2.99 2.95 3d68B1 LYS 44 H -0.01 0.58 -0.17 -0.55 8.42 8.27 3d68B1 LYS 44 HA -0.01 0.13 1.00 -0.75 4.32 4.69 3d68B1 LYS 44 HB2 -0.02 -0.02 -0.06 -0.04 1.87 1.73 3d68B1 LYS 44 HB3 -0.02 0.03 -0.08 -0.04 1.79 1.68 3d68B1 LYS 44 HG2 -0.00 0.09 -0.14 -0.04 1.46 1.36 3d68B1 LYS 44 HG3 -0.01 -0.17 -0.44 -0.04 1.46 0.80 3d68B1 LYS 44 HD2 -0.01 0.00 -0.08 -0.04 1.69 1.56 3d68B1 LYS 44 HD3 -0.00 0.04 -0.05 -0.04 1.68 1.63 3d68B1 LYS 44 HE2 -0.00 0.02 -0.05 -0.04 2.99 2.91 3d68B1 LYS 44 HE3 -0.00 -0.11 -0.11 -0.04 2.99 2.73 3d68B1 GLN 45 H -0.02 0.09 0.14 -0.55 8.47 8.13 3d68B1 GLN 45 HA 0.01 0.10 0.30 -0.75 4.36 4.00 3d68B1 GLN 45 HB2 0.01 -0.05 0.15 -0.04 2.15 2.23 3d68B1 GLN 45 HB3 -0.06 -0.05 0.08 -0.04 2.02 1.95 3d68B1 GLN 45 HG2 0.14 0.13 -0.06 -0.04 2.40 2.57 3d68B1 GLN 45 HG3 0.05 0.03 0.01 -0.04 2.39 2.44 3d68B1 GLN 45 HE21 0.07 -0.05 -0.02 -0.04 6.97 6.93 3d68B1 GLN 45 HE22 0.05 0.01 0.01 -0.04 7.69 7.71 3d68B1 VAL 46 H 0.04 0.17 0.15 -0.55 8.24 8.05 3d68B1 VAL 46 HA -0.04 0.27 0.89 -0.75 4.13 4.50 3d68B1 VAL 46 HB 0.14 -0.14 0.09 -0.04 2.12 2.18 3d68B1 VAL 46 HG13 0.28 0.01 -0.12 -0.04 0.97 1.09 3d68B1 VAL 46 HG23 0.02 0.03 0.03 -0.04 0.95 0.99 3d68B1 HIS 47 H 0.10 0.73 0.43 -0.55 8.41 9.13 3d68B1 HIS 47 HA -0.10 0.29 1.11 -0.75 4.63 5.17 3d68B1 HIS 47 HB2 0.27 -0.22 0.15 -0.04 3.26 3.42 3d68B1 HIS 47 HB3 0.03 -0.00 -0.01 -0.04 3.20 3.18 3d68B1 HIS 47 HD2 -0.02 0.19 -0.15 -0.04 6.97 6.94 3d68B1 HIS 47 HE1 0.16 0.15 -0.01 -0.04 7.75 8.00 3d68B1 PHE 48 H -0.64 0.66 0.31 -0.55 8.34 8.12 3d68B1 PHE 48 HA -0.09 0.06 0.77 -0.75 4.62 4.60 3d68B1 PHE 48 HB2 -0.01 0.05 -0.21 -0.04 3.15 2.93 3d68B1 PHE 48 HB3 0.03 0.07 -0.23 -0.04 3.06 2.90 3d68B1 PHE 48 HD2 -0.05 0.01 -0.49 -0.04 7.28 6.71 3d68B1 PHE 48 HE2 -0.06 -0.01 -0.19 -0.04 7.38 7.08 3d68B1 PHE 48 HZ -0.05 0.03 -0.19 -0.04 7.32 7.06 3d68B1 PHE 49 H 0.07 0.62 0.24 -0.55 8.34 8.72 3d68B1 PHE 49 HA -0.36 0.15 0.87 -0.75 4.62 4.52 3d68B1 PHE 49 HB2 -0.30 -0.02 0.02 -0.04 3.15 2.81 3d68B1 PHE 49 HB3 0.07 0.08 0.20 -0.04 3.06 3.36 3d68B1 PHE 49 HD2 -0.01 -0.01 -0.22 -0.04 7.28 7.01 3d68B1 PHE 49 HE2 0.02 -0.09 -0.29 -0.04 7.38 6.98 3d68B1 PHE 49 HZ 0.02 -0.10 -0.23 -0.04 7.32 6.97 3d68B1 VAL 50 H -0.37 0.68 0.41 -0.55 8.24 8.41 3d68B1 VAL 50 HA -0.36 0.30 1.06 -0.75 4.13 4.38 3d68B1 VAL 50 HB -0.22 -0.12 0.13 -0.04 2.12 1.87 3d68B1 VAL 50 HG13 -0.17 0.07 -0.27 -0.04 0.97 0.56 3d68B1 VAL 50 HG23 0.06 0.02 -0.13 -0.04 0.95 0.86 3d68B1 ASN 51 H -0.43 0.67 0.27 -0.55 8.53 8.50 3d68B1 ASN 51 HA -0.35 0.15 0.59 -0.75 4.76 4.39 3d68B1 ASN 51 HB2 -0.06 0.11 0.15 -0.04 2.88 3.04 3d68B1 ASN 51 HB3 -0.08 -0.05 0.21 -0.04 2.79 2.83 3d68B1 ASN 51 HD21 0.03 0.05 0.10 -0.04 7.03 7.17 3d68B1 ASN 51 HD22 -0.01 -0.11 -0.02 -0.04 7.74 7.56 3d68B1 ALA 52 H -0.01 0.51 0.46 -0.55 8.40 8.81 3d68B1 ALA 52 HA -0.05 0.00 0.39 -0.75 4.34 3.92 3d68B1 ALA 52 HB3 0.01 0.01 0.06 -0.04 1.41 1.44 3d68B1 SER 53 H -0.02 0.10 -0.09 -0.55 8.46 7.91 3d68B1 SER 53 HA -0.01 0.08 0.40 -0.75 4.49 4.21 3d68B1 SER 53 HB2 0.01 0.05 0.06 -0.04 3.95 4.02 3d68B1 SER 53 HB3 0.00 0.02 0.13 -0.04 3.93 4.04 3d68B1 ASP 54 H -0.06 0.32 -0.20 -0.55 8.40 7.90 3d68B1 ASP 54 HA -0.05 0.16 0.68 -0.75 4.63 4.67 3d68B1 ASP 54 HB2 -0.05 0.08 0.09 -0.04 2.71 2.78 3d68B1 ASP 54 HB3 -0.14 -0.01 0.09 -0.04 2.70 2.59 3d68B1 VAL 55 H -0.10 0.41 -0.24 -0.55 8.24 7.76 3d68B1 VAL 55 HA -0.14 0.02 0.28 -0.75 4.13 3.55 3d68B1 VAL 55 HB -0.08 0.06 0.16 -0.04 2.12 2.22 3d68B1 VAL 55 HG13 -0.09 -0.00 -0.14 -0.04 0.97 0.69 3d68B1 VAL 55 HG23 -0.12 0.02 -0.04 -0.04 0.95 0.77 3d68B1 ASP 56 H -0.07 0.23 -0.11 -0.55 8.40 7.91 3d68B1 ASP 56 HA -0.06 0.05 0.30 -0.75 4.63 4.16 3d68B1 ASP 56 HB2 -0.04 0.06 0.10 -0.04 2.71 2.79 3d68B1 ASP 56 HB3 -0.04 0.04 -0.05 -0.04 2.70 2.61 3d68B1 ASN 57 H -0.09 0.16 -0.14 -0.55 8.53 7.91 3d68B1 ASN 57 HA -0.04 0.05 0.51 -0.75 4.76 4.52 3d68B1 ASN 57 HB2 -0.29 0.10 0.07 -0.04 2.88 2.73 3d68B1 ASN 57 HB3 -0.05 0.01 -0.02 -0.04 2.79 2.69 3d68B1 ASN 57 HD21 0.02 0.03 0.03 -0.04 7.03 7.07 3d68B1 ASN 57 HD22 0.02 -0.01 0.05 -0.04 7.74 7.75 3d68B1 VAL 58 H -0.29 0.61 -0.21 -0.55 8.24 7.80 3d68B1 VAL 58 HA -0.45 0.03 0.38 -0.75 4.13 3.34 3d68B1 VAL 58 HB -0.19 0.16 0.14 -0.04 2.12 2.18 3d68B1 VAL 58 HG13 -0.03 -0.02 -0.21 -0.04 0.97 0.68 3d68B1 VAL 58 HG23 -0.70 0.02 -0.05 -0.04 0.95 0.18 3d68B1 LYS 59 H -0.10 0.64 0.05 -0.55 8.42 8.46 3d68B1 LYS 59 HA -0.02 0.02 0.42 -0.75 4.32 3.99 3d68B1 LYS 59 HB2 -0.06 0.08 0.12 -0.04 1.87 1.97 3d68B1 LYS 59 HB3 -0.04 -0.00 -0.04 -0.04 1.79 1.67 3d68B1 LYS 59 HG2 -0.06 -0.02 -0.04 -0.04 1.46 1.31 3d68B1 LYS 59 HG3 -0.07 0.05 -0.02 -0.04 1.46 1.38 3d68B1 LYS 59 HD2 -0.06 -0.03 -0.10 -0.04 1.69 1.46 3d68B1 LYS 59 HD3 -0.05 0.02 -0.05 -0.04 1.68 1.56 3d68B1 LYS 59 HE2 -0.08 -0.01 -0.09 -0.04 2.99 2.77 3d68B1 LYS 59 HE3 -0.08 -0.03 -0.08 -0.04 2.99 2.76 3d68B1 ALA 60 H -0.04 0.50 -0.29 -0.55 8.40 8.03 3d68B1 ALA 60 HA -0.01 0.02 0.51 -0.75 4.34 4.10 3d68B1 ALA 60 HB3 -0.00 0.02 0.12 -0.04 1.41 1.51 3d68B1 HIS 61 H 0.06 0.46 -0.19 -0.55 8.41 8.19 3d68B1 HIS 61 HA 0.01 0.01 0.44 -0.75 4.63 4.33 3d68B1 HIS 61 HB2 -0.02 0.13 0.14 -0.04 3.26 3.47 3d68B1 HIS 61 HB3 -0.03 0.06 0.06 -0.04 3.20 3.25 3d68B1 HIS 61 HD2 0.09 -0.01 -0.01 -0.04 6.97 7.00 3d68B1 HIS 61 HE1 0.04 -0.00 -0.06 -0.04 7.75 7.68 3d68B1 LEU 62 H 0.05 0.60 -0.10 -0.55 8.37 8.36 3d68B1 LEU 62 HA 0.01 0.03 0.49 -0.75 4.35 4.12 3d68B1 LEU 62 HB2 0.02 0.07 0.06 -0.04 1.64 1.75 3d68B1 LEU 62 HB3 0.03 0.05 -0.06 -0.04 1.64 1.62 3d68B1 LEU 62 HG 0.08 0.07 -0.06 -0.04 1.64 1.69 3d68B1 LEU 62 HD13 0.19 -0.02 -0.16 -0.04 0.93 0.90 3d68B1 LEU 62 HD23 0.07 -0.01 -0.10 -0.04 0.89 0.81 3d68B1 ASN 63 H -0.02 0.41 -0.28 -0.55 8.53 8.10 3d68B1 ASN 63 HA -0.02 0.06 0.51 -0.75 4.76 4.55 3d68B1 ASN 63 HB2 -0.02 0.13 0.15 -0.04 2.88 3.09 3d68B1 ASN 63 HB3 -0.02 0.04 0.21 -0.04 2.79 2.98 3d68B1 ASN 63 HD21 -0.02 -0.03 -0.02 -0.04 7.03 6.92 3d68B1 ASN 63 HD22 -0.02 0.01 -0.01 -0.04 7.74 7.68 3d68B1 VAL 64 H -0.05 0.56 0.02 -0.55 8.24 8.21 3d68B1 VAL 64 HA -0.05 0.01 0.37 -0.75 4.13 3.70 3d68B1 VAL 64 HB -0.08 0.20 0.20 -0.04 2.12 2.39 3d68B1 VAL 64 HG13 -0.15 -0.00 -0.15 -0.04 0.97 0.63 3d68B1 VAL 64 HG23 -0.04 -0.03 0.05 -0.04 0.95 0.90 3d68B1 SER 65 H -0.15 0.49 -0.29 -0.55 8.46 7.97 3d68B1 SER 65 HA -0.10 -0.01 0.42 -0.75 4.49 4.05 3d68B1 SER 65 HB2 -0.07 0.04 0.09 -0.04 3.95 3.96 3d68B1 SER 65 HB3 -0.06 -0.11 0.04 -0.04 3.93 3.76 3d68B1 GLY 66 H -0.04 0.46 -0.72 -0.55 8.43 7.58 3d68B1 GLY 66 HA2 -0.02 0.06 0.29 -0.51 4.01 3.83 3d68B1 GLY 66 HA3 -0.03 -0.03 0.41 -0.51 4.01 3.86 3d68B1 ILE 67 H -0.02 0.61 0.10 -0.55 8.25 8.39 3d68B1 ILE 67 HA -0.00 0.17 0.89 -0.75 4.18 4.49 3d68B1 ILE 67 HB 0.01 0.03 0.05 -0.04 1.89 1.94 3d68B1 ILE 67 HG12 0.00 -0.06 -0.09 -0.04 1.49 1.30 3d68B1 ILE 67 HG13 -0.01 0.08 -0.46 -0.04 1.21 0.78 3d68B1 ILE 67 HG23 0.03 0.02 -0.20 -0.04 0.93 0.73 3d68B1 ILE 67 HD13 0.01 -0.03 -0.04 -0.04 0.88 0.79 3d68B1 PRO 68 HA -0.01 0.00 0.52 -0.51 4.44 4.44 3d68B1 PRO 68 HB2 0.00 0.00 0.04 -0.04 2.28 2.28 3d68B1 PRO 68 HB3 -0.01 0.01 0.03 -0.04 2.02 2.01 3d68B1 PRO 68 HG2 -0.00 0.08 0.10 -0.04 2.03 2.17 3d68B1 PRO 68 HG3 -0.01 0.02 0.08 -0.04 2.03 2.08 3d68B1 PRO 68 HD2 -0.00 0.04 0.28 -0.04 3.68 3.96 3d68B1 PRO 68 HD3 -0.01 0.23 0.12 -0.04 3.65 3.96 3d68B1 CYS 69 H -0.02 0.18 0.17 -0.55 8.50 8.28 3d68B1 CYS 69 HA -0.02 0.29 0.90 -0.75 4.58 5.00 3d68B1 CYS 69 HB2 0.01 0.11 -0.40 -0.04 2.97 2.64 3d68B1 CYS 69 HB3 -0.02 0.02 -0.01 -0.04 2.97 2.93 3d68B1 SER 70 H -0.08 0.50 0.30 -0.55 8.46 8.64 3d68B1 SER 70 HA -0.07 0.10 0.83 -0.75 4.49 4.60 3d68B1 SER 70 HB2 -0.07 0.02 0.01 -0.04 3.95 3.86 3d68B1 SER 70 HB3 -0.05 0.00 -0.27 -0.04 3.93 3.56 3d68B1 VAL 71 H -0.10 0.17 0.14 -0.55 8.24 7.90 3d68B1 VAL 71 HA -0.19 0.04 0.61 -0.75 4.13 3.84 3d68B1 VAL 71 HB -0.10 0.02 0.14 -0.04 2.12 2.14 3d68B1 VAL 71 HG13 -0.12 0.00 -0.34 -0.04 0.97 0.47 3d68B1 VAL 71 HG23 -0.11 0.00 -0.06 -0.04 0.95 0.75 3d68B1 LEU 72 H -0.26 0.47 0.47 -0.55 8.37 8.50 3d68B1 LEU 72 HA -0.21 0.13 0.70 -0.75 4.35 4.21 3d68B1 LEU 72 HB2 -0.34 0.02 -0.06 -0.04 1.64 1.22 3d68B1 LEU 72 HB3 -0.30 0.08 -0.11 -0.04 1.64 1.27 3d68B1 LEU 72 HG -0.38 0.08 -0.15 -0.04 1.64 1.14 3d68B1 LEU 72 HD13 -0.21 -0.01 -0.14 -0.04 0.93 0.54 3d68B1 LEU 72 HD23 -0.32 -0.01 -0.25 -0.04 0.89 0.28 3d68B1 LEU 73 H -0.22 0.39 0.18 -0.55 8.37 8.17 3d68B1 LEU 73 HA -0.14 0.17 0.73 -0.75 4.35 4.36 3d68B1 LEU 73 HB2 -0.16 -0.19 0.15 -0.04 1.64 1.41 3d68B1 LEU 73 HB3 -0.07 -0.02 -0.04 -0.04 1.64 1.46 3d68B1 LEU 73 HG -0.21 -0.02 -0.34 -0.04 1.64 1.03 3d68B1 LEU 73 HD13 0.04 0.01 -0.04 -0.04 0.93 0.89 3d68B1 LEU 73 HD23 -0.22 0.14 0.12 -0.04 0.89 0.88 3d68B1 ALA 74 H -0.08 0.23 0.04 -0.55 8.40 8.05 3d68B1 ALA 74 HA -0.07 0.07 0.44 -0.75 4.34 4.02 3d68B1 ALA 74 HB3 -0.05 0.02 0.08 -0.04 1.41 1.42 3d68B1 ASP 75 H -0.03 0.12 -0.13 -0.55 8.40 7.81 3d68B1 ASP 75 HA -0.01 0.21 0.98 -0.75 4.63 5.06 3d68B1 ASP 75 HB2 -0.01 0.06 0.02 -0.04 2.71 2.74 3d68B1 ASP 75 HB3 -0.00 -0.02 0.23 -0.04 2.70 2.87 3d68B1 VAL 76 H 0.02 0.69 0.16 -0.55 8.24 8.56 3d68B1 VAL 76 HA -0.01 0.10 0.53 -0.75 4.13 4.00 3d68B1 VAL 76 HB 0.11 -0.09 -0.02 -0.04 2.12 2.08 3d68B1 VAL 76 HG13 -0.15 0.04 -0.28 -0.04 0.97 0.53 3d68B1 VAL 76 HG23 0.05 0.03 -0.20 -0.04 0.95 0.79 3d68B1 GLU 77 H 0.01 -0.00 -0.01 -0.55 8.60 8.06 3d68B1 GLU 77 HA -0.02 0.36 0.40 -0.75 4.29 4.27 3d68B1 GLU 77 HB2 0.02 -0.06 0.34 -0.04 2.09 2.34 3d68B1 GLU 77 HB3 0.01 -0.13 0.20 -0.04 1.99 2.03 3d68B1 GLU 77 HG2 -0.00 0.00 -0.23 -0.04 2.34 2.07 3d68B1 GLU 77 HG3 0.00 0.13 0.01 -0.04 2.34 2.45 3d68B1 ASP 78 H -0.00 0.02 -0.09 -0.55 8.40 7.79 3d68B1 ASP 78 HA -0.00 0.09 0.55 -0.75 4.63 4.51 3d68B1 ASP 78 HB2 0.00 -0.01 0.14 -0.04 2.71 2.79 3d68B1 ASP 78 HB3 0.01 0.04 0.13 -0.04 2.70 2.83 3d68B1 LEU 79 H -0.00 0.32 -0.17 -0.55 8.37 7.96 3d68B1 LEU 79 HA -0.00 -0.03 0.46 -0.75 4.35 4.02 3d68B1 LEU 79 HB2 -0.01 0.11 0.21 -0.04 1.64 1.92 3d68B1 LEU 79 HB3 -0.00 0.04 0.01 -0.04 1.64 1.64 3d68B1 LEU 79 HG 0.05 -0.10 0.10 -0.04 1.64 1.64 3d68B1 LEU 79 HD13 0.05 0.11 0.04 -0.04 0.93 1.09 3d68B1 LEU 79 HD23 0.14 0.01 0.07 -0.04 0.89 1.08 3d68B1 ILE 80 H -0.07 0.64 -0.04 -0.55 8.25 8.23 3d68B1 ILE 80 HA -0.23 0.02 0.53 -0.75 4.18 3.75 3d68B1 ILE 80 HB -0.09 0.12 0.15 -0.04 1.89 2.02 3d68B1 ILE 80 HG12 -0.28 -0.02 0.00 -0.04 1.49 1.15 3d68B1 ILE 80 HG13 -0.15 0.03 0.01 -0.04 1.21 1.05 3d68B1 ILE 80 HG23 -0.17 0.01 -0.08 -0.04 0.93 0.66 3d68B1 ILE 80 HD13 -0.15 0.04 -0.19 -0.04 0.88 0.54 3d68B1 GLN 81 H -0.04 0.41 -0.21 -0.55 8.47 8.08 3d68B1 GLN 81 HA -0.02 0.06 0.44 -0.75 4.36 4.09 3d68B1 GLN 81 HB2 -0.01 0.10 0.24 -0.04 2.15 2.44 3d68B1 GLN 81 HB3 0.01 -0.06 0.03 -0.04 2.02 1.96 3d68B1 GLN 81 HG2 -0.02 0.20 0.12 -0.04 2.40 2.66 3d68B1 GLN 81 HG3 0.00 -0.09 0.03 -0.04 2.39 2.29 3d68B1 GLN 81 HE21 0.01 0.01 0.00 -0.04 6.97 6.95 3d68B1 GLN 81 HE22 -0.02 0.04 -0.00 -0.04 7.69 7.67 3d68B1 GLN 82 H -0.01 0.65 0.09 -0.55 8.47 8.65 3d68B1 GLN 82 HA 0.02 0.01 0.52 -0.75 4.36 4.15 3d68B1 GLN 82 HB2 -0.00 0.09 0.23 -0.04 2.15 2.43 3d68B1 GLN 82 HB3 0.02 -0.04 -0.03 -0.04 2.02 1.92 3d68B1 GLN 82 HG2 0.01 -0.03 0.06 -0.04 2.40 2.40 3d68B1 GLN 82 HG3 0.01 0.02 0.03 -0.04 2.39 2.41 3d68B1 GLN 82 HE21 0.03 -0.02 -0.01 -0.04 6.97 6.92 3d68B1 GLN 82 HE22 0.01 -0.00 -0.02 -0.04 7.69 7.64 3d68B1 GLN 83 H -0.02 0.58 -0.10 -0.55 8.47 8.38 3d68B1 GLN 83 HA 0.15 -0.08 0.43 -0.75 4.36 4.11 3d68B1 GLN 83 HB2 -0.14 0.19 0.17 -0.04 2.15 2.32 3d68B1 GLN 83 HB3 0.01 -0.04 -0.01 -0.04 2.02 1.94 3d68B1 GLN 83 HG2 0.11 -0.10 -0.04 -0.04 2.40 2.33 3d68B1 GLN 83 HG3 -0.05 0.06 -0.02 -0.04 2.39 2.34 3d68B1 GLN 83 HE21 -0.46 0.10 0.06 -0.04 6.97 6.63 3d68B1 GLN 83 HE22 -0.15 0.28 -0.28 -0.04 7.69 7.50 3d68B1 ILE 84 H -0.04 0.33 -0.39 -0.55 8.25 7.60 3d68B1 ILE 84 HA -0.26 0.02 0.49 -0.75 4.18 3.69 3d68B1 ILE 84 HB -0.05 0.07 0.20 -0.04 1.89 2.07 3d68B1 ILE 84 HG12 -1.09 -0.12 0.04 -0.04 1.49 0.28 3d68B1 ILE 84 HG13 -0.31 0.05 0.05 -0.04 1.21 0.96 3d68B1 ILE 84 HG23 0.21 -0.03 -0.05 -0.04 0.93 1.02 3d68B1 ILE 84 HD13 -0.10 -0.00 0.00 -0.04 0.88 0.74 3d68B1 SER 85 H 0.07 0.37 -0.22 -0.55 8.46 8.13 3d68B1 SER 85 HA 0.11 0.05 0.25 -0.75 4.49 4.14 3d68B1 SER 85 HB2 0.06 -0.08 0.05 -0.04 3.95 3.93 3d68B1 SER 85 HB3 0.05 0.09 0.15 -0.04 3.93 4.18 3d68B1 ASN 86 H 0.10 0.20 -0.05 -0.55 8.53 8.24 3d68B1 ASN 86 HA 0.07 0.07 0.41 -0.75 4.76 4.56 3d68B1 ASN 86 HB2 0.05 0.04 0.11 -0.04 2.88 3.04 3d68B1 ASN 86 HB3 0.03 -0.04 0.11 -0.04 2.79 2.85 3d68B1 ASN 86 HD21 0.02 -0.03 0.01 -0.04 7.03 6.99 3d68B1 ASN 86 HD22 0.01 0.00 0.03 -0.04 7.74 7.74 3d68B1 ASP 87 H 0.22 0.17 -0.36 -0.55 8.40 7.88 3d68B1 ASP 87 HA 0.25 0.06 0.63 -0.75 4.63 4.82 3d68B1 ASP 87 HB2 0.45 0.10 0.18 -0.04 2.71 3.39 3d68B1 ASP 87 HB3 0.25 0.15 0.09 -0.04 2.70 3.15 3d68B1 THR 88 H 0.15 0.11 0.06 -0.55 8.28 8.06 3d68B1 THR 88 HA 0.08 -0.03 0.30 -0.75 4.39 3.99 3d68B1 THR 88 HB 0.06 0.40 0.16 -0.04 4.32 4.90 3d68B1 THR 88 HG23 0.03 -0.01 -0.17 -0.04 1.22 1.03 3d68B1 VAL 89 H 0.08 0.30 -0.65 -0.55 8.24 7.42 3d68B1 VAL 89 HA 0.05 0.00 0.38 -0.75 4.13 3.80 3d68B1 VAL 89 HB 0.06 0.03 0.12 -0.04 2.12 2.30 3d68B1 VAL 89 HG13 0.04 -0.02 -0.13 -0.04 0.97 0.81 3d68B1 VAL 89 HG23 0.05 0.02 0.04 -0.04 0.95 1.01 3d68B1 SER 90 H 0.09 0.08 -0.10 -0.55 8.46 7.98 3d68B1 SER 90 HA 0.03 0.11 0.34 -0.75 4.49 4.22 3d68B1 SER 90 HB2 0.05 -0.02 0.05 -0.04 3.95 4.00 3d68B1 SER 90 HB3 0.04 -0.04 -0.00 -0.04 3.93 3.89 3d68B1 PRO 91 HA -0.14 0.20 0.46 -0.51 4.44 4.45 3d68B1 PRO 91 HB2 -0.10 -0.12 0.03 -0.04 2.28 2.05 3d68B1 PRO 91 HB3 -0.09 0.08 0.14 -0.04 2.02 2.10 3d68B1 PRO 91 HG2 -0.03 0.00 0.07 -0.04 2.03 2.04 3d68B1 PRO 91 HG3 -0.03 0.11 0.09 -0.04 2.03 2.15 3d68B1 PRO 91 HD2 0.00 -0.03 0.14 -0.04 3.68 3.76 3d68B1 PRO 91 HD3 0.00 0.14 0.19 -0.04 3.65 3.95 3d68B1 ARG 92 H -0.45 0.11 0.13 -0.55 8.46 7.70 3d68B1 ARG 92 HA -1.44 0.16 0.28 -0.75 4.34 2.59 3d68B1 ARG 92 HB2 -1.32 -0.05 0.11 -0.04 1.90 0.60 3d68B1 ARG 92 HB3 -1.24 0.07 -0.07 -0.04 1.80 0.52 3d68B1 ARG 92 HG2 -0.76 0.03 -0.03 -0.04 1.67 0.87 3d68B1 ARG 92 HG3 -0.61 0.02 -0.03 -0.04 1.67 1.01 3d68B1 ARG 92 HD2 -1.05 -0.00 -0.03 -0.04 3.22 2.10 3d68B1 ARG 92 HD3 -0.33 -0.00 -0.10 -0.04 3.22 2.75 3d68B1 ALA 93 H -0.19 0.00 -0.06 -0.55 8.40 7.61 3d68B1 ALA 93 HA 0.21 0.13 0.46 -0.75 4.34 4.39 3d68B1 ALA 93 HB3 0.08 -0.01 0.03 -0.04 1.41 1.47 3d68B1 SER 94 H -0.06 0.08 -0.53 -0.55 8.46 7.40 3d68B1 SER 94 HA 0.04 0.01 -0.10 -0.75 4.49 3.68 3d68B1 SER 94 HB2 0.03 -0.03 0.03 -0.04 3.95 3.94 3d68B1 SER 94 HB3 0.00 0.03 0.04 -0.04 3.93 3.96 3d68B1 ALA 95 H 0.06 0.13 0.04 -0.55 8.40 8.08 3d68B1 ALA 95 HA 0.14 0.15 0.41 -0.75 4.34 4.29 3d68B1 ALA 95 HB3 0.07 0.01 0.05 -0.04 1.41 1.50 3d68B1 SER 96 H 0.08 0.02 -0.35 -0.55 8.46 7.67 3d68B1 SER 96 HA 0.10 0.12 0.35 -0.75 4.49 4.31 3d68B1 SER 96 HB2 0.04 0.05 -0.12 -0.04 3.95 3.89 3d68B1 SER 96 HB3 0.05 0.03 -0.02 -0.04 3.93 3.96 3d68B1 TYR 97 H 0.11 0.15 -0.24 -0.55 8.29 7.76 3d68B1 TYR 97 HA 0.00 -0.01 0.40 -0.75 4.56 4.20 3d68B1 TYR 97 HB2 -0.16 0.18 -0.01 -0.04 3.06 3.02 3d68B1 TYR 97 HB3 -0.46 0.24 -0.11 -0.04 2.98 2.61 3d68B1 TYR 97 HD2 -0.62 0.09 -0.25 -0.04 7.15 6.33 3d68B1 TYR 97 HE2 -0.77 -0.06 -0.10 -0.04 6.85 5.88 3d68B1 TYR 98 H 0.08 0.32 -0.51 -0.55 8.29 7.62 3d68B1 TYR 98 HA 0.02 0.12 0.55 -0.75 4.56 4.49 3d68B1 TYR 98 HB2 0.03 0.19 0.04 -0.04 3.06 3.27 3d68B1 TYR 98 HB3 0.10 -0.10 0.06 -0.04 2.98 3.01 3d68B1 TYR 98 HD2 -0.02 -0.02 -0.15 -0.04 7.15 6.91 3d68B1 TYR 98 HE2 -0.01 0.06 -0.08 -0.04 6.85 6.78 3d68B1 GLU 99 H 0.08 0.39 -0.37 -0.55 8.60 8.16 3d68B1 GLU 99 HA 0.05 0.12 0.77 -0.75 4.29 4.47 3d68B1 GLU 99 HB2 0.03 -0.01 0.09 -0.04 2.09 2.16 3d68B1 GLU 99 HB3 0.03 -0.08 0.09 -0.04 1.99 1.99 3d68B1 GLU 99 HG2 0.26 0.01 -0.18 -0.04 2.34 2.39 3d68B1 GLU 99 HG3 0.19 0.16 -0.08 -0.04 2.34 2.56 3d68B1 GLN 100 H -0.20 0.40 -0.47 -0.55 8.47 7.65 3d68B1 GLN 100 HA -0.26 0.00 0.79 -0.75 4.36 4.14 3d68B1 GLN 100 HB2 -0.31 0.11 -0.03 -0.04 2.15 1.88 3d68B1 GLN 100 HB3 -0.20 0.00 -0.16 -0.04 2.02 1.62 3d68B1 GLN 100 HG2 -0.05 -0.07 -0.09 -0.04 2.40 2.14 3d68B1 GLN 100 HG3 -0.06 0.05 -0.57 -0.04 2.39 1.77 3d68B1 GLN 100 HE21 0.04 -0.13 -0.11 -0.04 6.97 6.73 3d68B1 GLN 100 HE22 0.01 -0.02 -0.13 -0.04 7.69 7.51 3d68B1 TYR 101 H -0.12 0.11 0.10 -0.55 8.29 7.84 3d68B1 TYR 101 HA -0.15 0.05 0.50 -0.75 4.56 4.21 3d68B1 TYR 101 HB2 0.15 0.15 0.10 -0.04 3.06 3.42 3d68B1 TYR 101 HB3 0.19 0.01 -0.04 -0.04 2.98 3.09 3d68B1 TYR 101 HD2 0.17 0.05 0.01 -0.04 7.15 7.34 3d68B1 TYR 101 HE2 0.14 -0.03 -0.16 -0.04 6.85 6.76 3d68B1 HIS 102 H 0.05 0.16 0.14 -0.55 8.41 8.22 3d68B1 HIS 102 HA -0.02 0.15 0.97 -0.75 4.63 4.97 3d68B1 HIS 102 HB2 -0.22 -0.00 -0.03 -0.04 3.26 2.98 3d68B1 HIS 102 HB3 -0.21 -0.11 -0.03 -0.04 3.20 2.80 3d68B1 HIS 102 HD2 -0.62 -0.06 -0.05 -0.04 6.97 6.19 3d68B1 HIS 102 HE1 -0.55 -0.02 -0.05 -0.04 7.75 7.08 3d68B1 SER 103 H -0.57 0.12 0.14 -0.55 8.46 7.61 3d68B1 SER 103 HA -2.15 0.19 0.44 -0.75 4.49 2.21 3d68B1 SER 103 HB2 -0.97 -0.03 0.13 -0.04 3.95 3.04 3d68B1 SER 103 HB3 -1.69 0.20 0.13 -0.04 3.93 2.54 3d68B1 LEU 104 H -0.57 0.21 0.14 -0.55 8.37 7.60 3d68B1 LEU 104 HA -0.20 0.12 0.31 -0.75 4.35 3.83 3d68B1 LEU 104 HB2 -0.10 0.04 0.13 -0.04 1.64 1.66 3d68B1 LEU 104 HB3 -0.25 -0.02 0.12 -0.04 1.64 1.45 3d68B1 LEU 104 HG -0.52 0.00 -0.18 -0.04 1.64 0.90 3d68B1 LEU 104 HD13 -0.44 0.01 0.05 -0.04 0.93 0.51 3d68B1 LEU 104 HD23 -0.42 0.03 -0.02 -0.04 0.89 0.43 3d68B1 ASN 105 H -0.25 0.09 -0.23 -0.55 8.53 7.58 3d68B1 ASN 105 HA 0.06 0.08 0.33 -0.75 4.76 4.49 3d68B1 ASN 105 HB2 -0.13 -0.02 0.08 -0.04 2.88 2.76 3d68B1 ASN 105 HB3 -0.05 0.08 -0.09 -0.04 2.79 2.68 3d68B1 ASN 105 HD21 0.06 0.04 -0.01 -0.04 7.03 7.08 3d68B1 ASN 105 HD22 0.03 0.02 -0.07 -0.04 7.74 7.68 3d68B1 GLU 106 H -0.18 0.09 -0.24 -0.55 8.60 7.72 3d68B1 GLU 106 HA 0.00 0.07 0.35 -0.75 4.29 3.96 3d68B1 GLU 106 HB2 -0.11 -0.04 0.09 -0.04 2.09 1.99 3d68B1 GLU 106 HB3 -0.12 0.09 0.03 -0.04 1.99 1.94 3d68B1 GLU 106 HG2 -0.25 -0.00 -0.01 -0.04 2.34 2.04 3d68B1 GLU 106 HG3 -0.07 0.04 -0.17 -0.04 2.34 2.10 3d68B1 ILE 107 H -0.08 0.48 -0.37 -0.55 8.25 7.72 3d68B1 ILE 107 HA 0.16 0.06 0.32 -0.75 4.18 3.96 3d68B1 ILE 107 HB -0.17 0.11 0.09 -0.04 1.89 1.88 3d68B1 ILE 107 HG12 -0.11 -0.01 -0.11 -0.04 1.49 1.22 3d68B1 ILE 107 HG13 -0.10 0.20 -0.24 -0.04 1.21 1.03 3d68B1 ILE 107 HG23 0.04 -0.01 -0.15 -0.04 0.93 0.76 3d68B1 ILE 107 HD13 -0.22 -0.02 -0.13 -0.04 0.88 0.47 3d68B1 TYR 108 H 0.02 0.58 -0.04 -0.55 8.29 8.31 3d68B1 TYR 108 HA 0.17 0.00 0.44 -0.75 4.56 4.42 3d68B1 TYR 108 HB2 0.06 0.10 0.19 -0.04 3.06 3.37 3d68B1 TYR 108 HB3 0.12 -0.01 -0.00 -0.04 2.98 3.04 3d68B1 TYR 108 HD2 0.17 -0.03 -0.02 -0.04 7.15 7.24 3d68B1 TYR 108 HE2 0.06 -0.04 -0.02 -0.04 6.85 6.80 3d68B1 SER 109 H 0.19 0.54 -0.13 -0.55 8.46 8.52 3d68B1 SER 109 HA 0.10 -0.01 0.36 -0.75 4.49 4.18 3d68B1 SER 109 HB2 0.08 0.11 0.14 -0.04 3.95 4.24 3d68B1 SER 109 HB3 0.05 -0.04 0.06 -0.04 3.93 3.95 3d68B1 TRP 110 H 0.32 0.68 -0.17 -0.55 7.97 8.25 3d68B1 TRP 110 HA 0.01 -0.04 0.31 -0.75 4.62 4.15 3d68B1 TRP 110 HB2 0.03 0.01 0.05 -0.04 3.23 3.28 3d68B1 TRP 110 HB3 0.07 0.05 0.17 -0.04 3.23 3.48 3d68B1 TRP 110 HD1 -0.39 -0.04 -0.03 -0.04 7.22 6.71 3d68B1 TRP 110 HE1 0.25 0.12 -0.09 -0.04 10.20 10.43 3d68B1 TRP 110 HE3 0.09 0.08 -0.10 -0.04 7.59 7.62 3d68B1 TRP 110 HZ2 0.26 0.06 -0.09 -0.04 7.44 7.63 3d68B1 TRP 110 HZ3 0.08 -0.04 -0.09 -0.04 7.13 7.03 3d68B1 TRP 110 HH2 0.09 0.01 -0.07 -0.04 7.19 7.17 3d68B1 ILE 111 H 0.34 0.71 -0.09 -0.55 8.25 8.66 3d68B1 ILE 111 HA -0.48 0.00 0.41 -0.75 4.18 3.36 3d68B1 ILE 111 HB 0.13 0.17 0.14 -0.04 1.89 2.30 3d68B1 ILE 111 HG12 0.26 -0.04 -0.02 -0.04 1.49 1.64 3d68B1 ILE 111 HG13 0.53 0.14 0.03 -0.04 1.21 1.87 3d68B1 ILE 111 HG23 -0.16 -0.03 -0.21 -0.04 0.93 0.49 3d68B1 ILE 111 HD13 0.35 -0.05 -0.08 -0.04 0.88 1.06 3d68B1 GLU 112 H 0.00 0.51 -0.17 -0.55 8.60 8.39 3d68B1 GLU 112 HA -0.13 0.01 0.42 -0.75 4.29 3.84 3d68B1 GLU 112 HB2 0.00 0.09 0.15 -0.04 2.09 2.28 3d68B1 GLU 112 HB3 -0.05 -0.04 0.03 -0.04 1.99 1.89 3d68B1 GLU 112 HG2 0.03 0.17 0.02 -0.04 2.34 2.51 3d68B1 GLU 112 HG3 -0.01 -0.05 -0.00 -0.04 2.34 2.23 3d68B1 PHE 113 H 0.04 0.63 -0.02 -0.55 8.34 8.44 3d68B1 PHE 113 HA -0.15 -0.01 0.30 -0.75 4.62 4.00 3d68B1 PHE 113 HB2 -0.14 -0.03 0.07 -0.04 3.15 3.01 3d68B1 PHE 113 HB3 -0.31 0.20 0.19 -0.04 3.06 3.10 3d68B1 PHE 113 HD2 -0.27 0.05 -0.07 -0.04 7.28 6.94 3d68B1 PHE 113 HE2 -0.08 0.05 -0.16 -0.04 7.38 7.14 3d68B1 PHE 113 HZ -0.10 -0.05 -0.08 -0.04 7.32 7.06 3d68B1 ILE 114 H -0.44 0.63 -0.17 -0.55 8.25 7.71 3d68B1 ILE 114 HA -0.64 0.03 0.34 -0.75 4.18 3.17 3d68B1 ILE 114 HB -1.03 0.07 0.03 -0.04 1.89 0.92 3d68B1 ILE 114 HG12 -0.26 -0.01 -0.11 -0.04 1.49 1.07 3d68B1 ILE 114 HG13 -0.07 -0.05 0.04 -0.04 1.21 1.09 3d68B1 ILE 114 HG23 -0.89 0.01 -0.07 -0.04 0.93 -0.06 3d68B1 ILE 114 HD13 0.20 0.00 -0.10 -0.04 0.88 0.94 3d68B1 THR 115 H -0.33 0.49 -0.23 -0.55 8.28 7.67 3d68B1 THR 115 HA -0.17 0.06 0.44 -0.75 4.39 3.96 3d68B1 THR 115 HB -0.19 0.14 0.19 -0.04 4.32 4.42 3d68B1 THR 115 HG23 -0.11 -0.01 -0.11 -0.04 1.22 0.94 3d68B1 GLU 116 H -0.25 0.51 -0.23 -0.55 8.60 8.07 3d68B1 GLU 116 HA -0.15 0.05 0.43 -0.75 4.29 3.86 3d68B1 GLU 116 HB2 -0.18 0.08 0.05 -0.04 2.09 2.00 3d68B1 GLU 116 HB3 -0.14 -0.07 0.09 -0.04 1.99 1.84 3d68B1 GLU 116 HG2 -0.09 -0.04 0.01 -0.04 2.34 2.18 3d68B1 GLU 116 HG3 -0.12 -0.01 -0.03 -0.04 2.34 2.14 3d68B1 ARG 117 H -0.41 0.13 -0.50 -0.55 8.46 7.12 3d68B1 ARG 117 HA -0.39 0.09 0.86 -0.75 4.34 4.14 3d68B1 ARG 117 HB2 -0.97 0.09 0.07 -0.04 1.90 1.05 3d68B1 ARG 117 HB3 -0.63 0.04 0.08 -0.04 1.80 1.26 3d68B1 ARG 117 HG2 -0.74 0.01 -0.02 -0.04 1.67 0.88 3d68B1 ARG 117 HG3 -0.47 -0.07 0.04 -0.04 1.67 1.12 3d68B1 ARG 117 HD2 -0.57 -0.07 -0.08 -0.04 3.22 2.46 3d68B1 ARG 117 HD3 -0.30 0.05 -0.09 -0.04 3.22 2.84 3d68B1 HIS 118 H -0.19 0.52 -0.13 -0.55 8.41 8.06 3d68B1 HIS 118 HA -0.15 0.15 0.82 -0.75 4.63 4.70 3d68B1 HIS 118 HB2 -0.18 0.06 0.21 -0.04 3.26 3.31 3d68B1 HIS 118 HB3 -0.15 -0.12 0.16 -0.04 3.20 3.04 3d68B1 HIS 118 HD2 -0.24 0.03 -0.04 -0.04 6.97 6.67 3d68B1 HIS 118 HE1 -0.10 0.06 -0.03 -0.04 7.75 7.64 3d68B1 PRO 119 HA -0.07 0.23 0.58 -0.51 4.44 4.67 3d68B1 PRO 119 HB2 -0.06 -0.03 0.04 -0.04 2.28 2.18 3d68B1 PRO 119 HB3 -0.06 0.00 0.11 -0.04 2.02 2.03 3d68B1 PRO 119 HG2 -0.09 -0.01 0.02 -0.04 2.03 1.91 3d68B1 PRO 119 HG3 -0.11 0.08 0.02 -0.04 2.03 1.98 3d68B1 PRO 119 HD2 -0.13 0.08 -0.08 -0.04 3.68 3.51 3d68B1 PRO 119 HD3 -0.18 0.07 -0.75 -0.04 3.65 2.75 3d68B1 ASP 120 H -0.05 0.11 -0.22 -0.55 8.40 7.70 3d68B1 ASP 120 HA -0.04 0.10 0.24 -0.75 4.63 4.19 3d68B1 ASP 120 HB2 -0.04 -0.00 0.13 -0.04 2.71 2.77 3d68B1 ASP 120 HB3 -0.03 -0.01 0.08 -0.04 2.70 2.69 3d68B1 MET 121 H -0.05 0.31 -0.52 -0.55 8.47 7.66 3d68B1 MET 121 HA -0.12 0.08 0.80 -0.75 4.52 4.53 3d68B1 MET 121 HB2 -0.12 0.03 0.04 -0.04 2.15 2.06 3d68B1 MET 121 HB3 -0.19 -0.03 -0.12 -0.04 2.03 1.64 3d68B1 MET 121 HG2 -0.34 0.06 -0.17 -0.04 2.63 2.15 3d68B1 MET 121 HG3 -0.20 -0.07 -0.21 -0.04 2.56 2.03 3d68B1 MET 121 HE3 -0.30 -0.01 -0.13 -0.04 2.10 1.62 3d68B1 LEU 122 H -0.06 0.48 0.22 -0.55 8.37 8.47 3d68B1 LEU 122 HA -0.04 0.37 0.94 -0.75 4.35 4.86 3d68B1 LEU 122 HB2 -0.09 0.14 0.12 -0.04 1.64 1.77 3d68B1 LEU 122 HB3 -0.09 -0.10 -0.03 -0.04 1.64 1.38 3d68B1 LEU 122 HG -0.14 -0.03 -0.04 -0.04 1.64 1.39 3d68B1 LEU 122 HD13 -0.17 0.02 -0.15 -0.04 0.93 0.59 3d68B1 LEU 122 HD23 -0.09 0.01 -0.15 -0.04 0.89 0.62 3d68B1 THR 123 H 0.01 0.31 0.33 -0.55 8.28 8.39 3d68B1 THR 123 HA -0.01 0.16 0.73 -0.75 4.39 4.52 3d68B1 THR 123 HB 0.10 -0.11 0.07 -0.04 4.32 4.35 3d68B1 THR 123 HG23 0.05 0.03 0.02 -0.04 1.22 1.28 3d68B1 LYS 124 H -0.03 0.18 0.12 -0.55 8.42 8.13 3d68B1 LYS 124 HA 0.00 0.14 0.74 -0.75 4.32 4.44 3d68B1 LYS 124 HB2 -0.15 0.04 0.04 -0.04 1.87 1.76 3d68B1 LYS 124 HB3 -0.09 -0.00 0.13 -0.04 1.79 1.79 3d68B1 LYS 124 HG2 -0.16 -0.04 -0.29 -0.04 1.46 0.92 3d68B1 LYS 124 HG3 -0.38 -0.02 -0.09 -0.04 1.46 0.93 3d68B1 LYS 124 HD2 -1.54 -0.05 -0.12 -0.04 1.69 -0.06 3d68B1 LYS 124 HD3 -0.45 0.04 -0.12 -0.04 1.68 1.10 3d68B1 LYS 124 HE2 -0.16 0.04 -0.03 -0.04 2.99 2.81 3d68B1 LYS 124 HE3 -0.13 -0.03 -0.08 -0.04 2.99 2.71 3d68B1 ILE 125 H 0.14 0.75 0.39 -0.55 8.25 8.98 3d68B1 ILE 125 HA 0.18 0.17 0.92 -0.75 4.18 4.69 3d68B1 ILE 125 HB 0.11 -0.08 0.14 -0.04 1.89 2.01 3d68B1 ILE 125 HG12 0.21 0.04 -0.12 -0.04 1.49 1.58 3d68B1 ILE 125 HG13 0.20 0.07 -0.24 -0.04 1.21 1.19 3d68B1 ILE 125 HG23 0.26 0.01 -0.16 -0.04 0.93 1.00 3d68B1 ILE 125 HD13 0.41 -0.01 -0.10 -0.04 0.88 1.14 3d68B1 HIS 126 H 0.30 0.22 0.10 -0.55 8.41 8.49 3d68B1 HIS 126 HA 0.25 0.14 0.73 -0.75 4.63 4.99 3d68B1 HIS 126 HB2 0.37 0.00 0.04 -0.04 3.26 3.64 3d68B1 HIS 126 HB3 0.15 0.03 0.19 -0.04 3.20 3.52 3d68B1 HIS 126 HD2 -0.36 -0.06 0.02 -0.04 6.97 6.52 3d68B1 HIS 126 HE1 0.00 -0.01 -0.10 -0.04 7.75 7.60 3d68B1 ILE 127 H -0.20 0.62 0.36 -0.55 8.25 8.48 3d68B1 ILE 127 HA 0.02 0.26 0.91 -0.75 4.18 4.62 3d68B1 ILE 127 HB 0.09 0.00 0.08 -0.04 1.89 2.03 3d68B1 ILE 127 HG12 -0.01 0.05 -0.17 -0.04 1.49 1.32 3d68B1 ILE 127 HG13 -0.04 -0.01 -0.28 -0.04 1.21 0.84 3d68B1 ILE 127 HG23 -0.05 0.03 -0.24 -0.04 0.93 0.64 3d68B1 ILE 127 HD13 0.09 -0.03 -0.28 -0.04 0.88 0.62 3d68B1 GLY 128 H -0.82 0.18 0.09 -0.55 8.43 7.34 3d68B1 GLY 128 HA2 -0.11 0.07 0.31 -0.51 4.01 3.77 3d68B1 GLY 128 HA3 -0.09 0.13 0.63 -0.51 4.01 4.16 3d68B1 SER 129 H -0.02 0.29 0.19 -0.55 8.46 8.37 3d68B1 SER 129 HA 0.02 0.31 0.86 -0.75 4.49 4.93 3d68B1 SER 129 HB2 0.01 -0.00 0.02 -0.04 3.95 3.94 3d68B1 SER 129 HB3 0.02 -0.04 -0.06 -0.04 3.93 3.81 3d68B1 SER 130 H 0.11 0.50 0.17 -0.55 8.46 8.70 3d68B1 SER 130 HA 0.12 0.06 0.47 -0.75 4.49 4.39 3d68B1 SER 130 HB2 0.20 -0.19 0.26 -0.04 3.95 4.18 3d68B1 SER 130 HB3 0.19 0.21 0.14 -0.04 3.93 4.43 3d68B1 PHE 131 H 0.26 -0.00 0.23 -0.55 8.34 8.27 3d68B1 PHE 131 HA -0.00 0.25 0.64 -0.75 4.62 4.75 3d68B1 PHE 131 HB2 0.01 -0.09 0.21 -0.04 3.15 3.25 3d68B1 PHE 131 HB3 0.04 -0.10 0.11 -0.04 3.06 3.06 3d68B1 PHE 131 HD2 -0.03 0.01 -0.04 -0.04 7.28 7.18 3d68B1 PHE 131 HE2 -0.25 0.09 0.07 -0.04 7.38 7.24 3d68B1 PHE 131 HZ -0.59 0.20 0.15 -0.04 7.32 7.04 3d68B1 GLU 132 H 0.26 -0.08 0.04 -0.55 8.60 8.28 3d68B1 GLU 132 HA 0.02 0.24 0.48 -0.75 4.29 4.28 3d68B1 GLU 132 HB2 0.27 -0.14 0.05 -0.04 2.09 2.23 3d68B1 GLU 132 HB3 0.07 0.13 0.11 -0.04 1.99 2.26 3d68B1 GLU 132 HG2 0.23 0.14 -0.01 -0.04 2.34 2.66 3d68B1 GLU 132 HG3 0.29 -0.20 0.03 -0.04 2.34 2.41 3d68B1 LYS 133 H 0.03 -0.10 -1.12 -0.55 8.42 6.67 3d68B1 LYS 133 HA -0.03 0.11 0.11 -0.75 4.32 3.76 3d68B1 LYS 133 HB2 -0.16 0.22 -0.02 -0.04 1.87 1.88 3d68B1 LYS 133 HB3 -0.09 -0.02 0.12 -0.04 1.79 1.75 3d68B1 LYS 133 HG2 -0.11 0.03 -0.07 -0.04 1.46 1.27 3d68B1 LYS 133 HG3 -0.15 0.10 -0.33 -0.04 1.46 1.04 3d68B1 LYS 133 HD2 -0.10 -0.00 -0.04 -0.04 1.69 1.50 3d68B1 LYS 133 HD3 -0.09 -0.02 -0.03 -0.04 1.68 1.50 3d68B1 LYS 133 HE2 -0.15 -0.01 -0.01 -0.04 2.99 2.78 3d68B1 LYS 133 HE3 -0.16 0.02 -0.04 -0.04 2.99 2.77 3d68B1 TYR 134 H 0.15 -0.20 -0.18 -0.55 8.29 7.51 3d68B1 TYR 134 HA 0.05 0.28 0.80 -0.75 4.56 4.94 3d68B1 TYR 134 HB2 0.14 -0.26 0.03 -0.04 3.06 2.93 3d68B1 TYR 134 HB3 0.27 0.19 0.01 -0.04 2.98 3.41 3d68B1 TYR 134 HD2 0.14 -0.07 -0.04 -0.04 7.15 7.13 3d68B1 TYR 134 HE2 0.10 0.01 -0.04 -0.04 6.85 6.88 3d68B1 PRO 135 HA 0.05 0.20 0.57 -0.51 4.44 4.75 3d68B1 PRO 135 HB2 -0.66 0.03 -0.06 -0.04 2.28 1.55 3d68B1 PRO 135 HB3 -0.08 0.06 0.09 -0.04 2.02 2.06 3d68B1 PRO 135 HG2 -0.52 -0.00 0.06 -0.04 2.03 1.52 3d68B1 PRO 135 HG3 -0.28 0.07 0.06 -0.04 2.03 1.84 3d68B1 PRO 135 HD2 0.20 0.02 0.22 -0.04 3.68 4.07 3d68B1 PRO 135 HD3 0.02 0.21 0.22 -0.04 3.65 4.06 3d68B1 LEU 136 H -0.28 0.44 0.27 -0.55 8.37 8.24 3d68B1 LEU 136 HA 0.01 0.14 0.85 -0.75 4.35 4.60 3d68B1 LEU 136 HB2 -0.13 -0.05 -0.03 -0.04 1.64 1.40 3d68B1 LEU 136 HB3 0.01 0.03 -0.09 -0.04 1.64 1.55 3d68B1 LEU 136 HG 0.03 0.05 -0.42 -0.04 1.64 1.26 3d68B1 LEU 136 HD13 0.00 -0.05 -0.59 -0.04 0.93 0.25 3d68B1 LEU 136 HD23 0.08 -0.03 0.00 -0.04 0.89 0.91 3d68B1 TYR 137 H 0.16 0.20 0.16 -0.55 8.29 8.27 3d68B1 TYR 137 HA 0.08 0.33 1.07 -0.75 4.56 5.29 3d68B1 TYR 137 HB2 0.18 -0.04 0.04 -0.04 3.06 3.20 3d68B1 TYR 137 HB3 0.12 0.07 -0.09 -0.04 2.98 3.03 3d68B1 TYR 137 HD2 0.28 0.06 -0.21 -0.04 7.15 7.24 3d68B1 TYR 137 HE2 0.03 0.00 -0.09 -0.04 6.85 6.75 3d68B1 VAL 138 H 0.17 0.73 0.40 -0.55 8.24 9.00 3d68B1 VAL 138 HA 0.01 0.16 0.87 -0.75 4.13 4.41 3d68B1 VAL 138 HB -0.14 0.05 0.08 -0.04 2.12 2.07 3d68B1 VAL 138 HG13 -0.07 -0.00 -0.30 -0.04 0.97 0.56 3d68B1 VAL 138 HG23 -0.06 -0.03 -0.19 -0.04 0.95 0.62 3d68B1 LEU 139 H 0.05 0.60 0.32 -0.55 8.37 8.79 3d68B1 LEU 139 HA 0.08 0.44 1.14 -0.75 4.35 5.26 3d68B1 LEU 139 HB2 0.08 -0.01 0.15 -0.04 1.64 1.82 3d68B1 LEU 139 HB3 0.03 0.05 -0.03 -0.04 1.64 1.65 3d68B1 LEU 139 HG 0.10 -0.07 -0.10 -0.04 1.64 1.53 3d68B1 LEU 139 HD13 0.07 -0.00 -0.06 -0.04 0.93 0.89 3d68B1 LEU 139 HD23 -0.02 0.02 -0.18 -0.04 0.89 0.67 3d68B1 LYS 140 H 0.13 0.50 0.37 -0.55 8.42 8.87 3d68B1 LYS 140 HA 0.04 0.17 0.88 -0.75 4.32 4.66 3d68B1 LYS 140 HB2 0.38 -0.04 0.06 -0.04 1.87 2.23 3d68B1 LYS 140 HB3 0.12 -0.05 0.20 -0.04 1.79 2.02 3d68B1 LYS 140 HG2 -0.04 0.04 -0.29 -0.04 1.46 1.12 3d68B1 LYS 140 HG3 -0.37 0.00 -0.07 -0.04 1.46 0.98 3d68B1 LYS 140 HD2 0.35 -0.04 -0.06 -0.04 1.69 1.91 3d68B1 LYS 140 HD3 0.11 -0.01 -0.08 -0.04 1.68 1.67 3d68B1 LYS 140 HE2 -0.05 0.02 -0.10 -0.04 2.99 2.82 3d68B1 LYS 140 HE3 0.17 -0.02 -0.07 -0.04 2.99 3.03 3d68B1 VAL 141 H 0.02 0.90 0.49 -0.55 8.24 9.10 3d68B1 VAL 141 HA -0.02 0.21 0.92 -0.75 4.13 4.49 3d68B1 VAL 141 HB 0.21 -0.07 0.21 -0.04 2.12 2.43 3d68B1 VAL 141 HG13 -0.06 0.01 -0.08 -0.04 0.97 0.81 3d68B1 VAL 141 HG23 0.09 0.01 -0.11 -0.04 0.95 0.90 3d68B1 SER 142 H -0.05 0.56 0.16 -0.55 8.46 8.58 3d68B1 SER 142 HA 0.00 0.17 0.57 -0.75 4.49 4.48 3d68B1 SER 142 HB2 -0.02 0.06 0.14 -0.04 3.95 4.09 3d68B1 SER 142 HB3 -0.05 0.00 0.06 -0.04 3.93 3.91 3d68B1 GLY 143 H -0.04 0.08 0.17 -0.55 8.43 8.09 3d68B1 GLY 143 HA2 -0.03 -0.11 0.33 -0.51 4.01 3.69 3d68B1 GLY 143 HA3 -0.09 0.28 0.58 -0.51 4.01 4.27 3d68B1 LYS 144 H 0.09 0.12 0.14 -0.55 8.42 8.21 3d68B1 LYS 144 HA -0.04 0.19 0.44 -0.75 4.32 4.16 3d68B1 LYS 144 HB2 0.15 0.01 0.08 -0.04 1.87 2.07 3d68B1 LYS 144 HB3 0.05 0.00 0.09 -0.04 1.79 1.89 3d68B1 LYS 144 HG2 -0.07 0.05 0.03 -0.04 1.46 1.43 3d68B1 LYS 144 HG3 -0.21 0.04 -0.01 -0.04 1.46 1.25 3d68B1 LYS 144 HD2 0.17 -0.01 -0.01 -0.04 1.69 1.80 3d68B1 LYS 144 HD3 0.04 -0.02 0.02 -0.04 1.68 1.68 3d68B1 LYS 144 HE2 -0.02 -0.02 -0.04 -0.04 2.99 2.87 3d68B1 LYS 144 HE3 0.14 0.04 -0.04 -0.04 2.99 3.09 3d68B1 GLU 145 H 0.05 0.24 -0.22 -0.55 8.60 8.13 3d68B1 GLU 145 HA 0.03 0.20 0.79 -0.75 4.29 4.55 3d68B1 GLU 145 HB2 0.03 0.00 0.07 -0.04 2.09 2.15 3d68B1 GLU 145 HB3 0.05 -0.02 0.02 -0.04 1.99 2.00 3d68B1 GLU 145 HG2 0.04 0.10 -0.14 -0.04 2.34 2.31 3d68B1 GLU 145 HG3 0.05 0.02 -0.02 -0.04 2.34 2.35 3d68B1 GLN 146 H 0.01 -0.06 -0.29 -0.55 8.47 7.58 3d68B1 GLN 146 HA 0.00 0.15 0.25 -0.75 4.36 4.01 3d68B1 GLN 146 HB2 -0.00 -0.09 0.04 -0.04 2.15 2.06 3d68B1 GLN 146 HB3 0.01 0.00 -0.12 -0.04 2.02 1.86 3d68B1 GLN 146 HG2 0.01 -0.04 -0.03 -0.04 2.40 2.30 3d68B1 GLN 146 HG3 0.01 -0.01 -0.03 -0.04 2.39 2.32 3d68B1 GLN 146 HE21 -0.02 0.03 -0.03 -0.04 6.97 6.91 3d68B1 GLN 146 HE22 -0.01 -0.06 0.04 -0.04 7.69 7.63 3d68B1 THR 147 H 0.01 0.03 -0.26 -0.55 8.28 7.52 3d68B1 THR 147 HA 0.01 0.04 0.65 -0.75 4.39 4.33 3d68B1 THR 147 HB 0.00 0.08 -0.10 -0.04 4.32 4.26 3d68B1 THR 147 HG23 0.01 -0.03 0.07 -0.04 1.22 1.23 3d68B1 ALA 148 H 0.01 0.05 0.09 -0.55 8.40 8.01 3d68B1 ALA 148 HA 0.02 0.07 0.56 -0.75 4.34 4.23 3d68B1 ALA 148 HB3 0.01 -0.01 0.11 -0.04 1.41 1.47 3d68B1 LYS 149 H 0.01 0.15 0.15 -0.55 8.42 8.17 3d68B1 LYS 149 HA -0.01 0.16 0.87 -0.75 4.32 4.59 3d68B1 LYS 149 HB2 -0.03 -0.01 -0.12 -0.04 1.87 1.67 3d68B1 LYS 149 HB3 -0.04 0.10 0.01 -0.04 1.79 1.82 3d68B1 LYS 149 HG2 -0.02 -0.00 -0.18 -0.04 1.46 1.22 3d68B1 LYS 149 HG3 -0.01 -0.18 -1.01 -0.04 1.46 0.23 3d68B1 LYS 149 HD2 -0.03 0.03 -0.17 -0.04 1.69 1.48 3d68B1 LYS 149 HD3 -0.01 -0.11 -0.05 -0.04 1.68 1.48 3d68B1 LYS 149 HE2 -0.01 0.17 -0.09 -0.04 2.99 3.01 3d68B1 LYS 149 HE3 -0.02 0.03 -0.26 -0.04 2.99 2.70 3d68B1 ASN 150 H -0.03 0.21 0.19 -0.55 8.53 8.35 3d68B1 ASN 150 HA 0.02 0.14 0.92 -0.75 4.76 5.08 3d68B1 ASN 150 HB2 -0.05 0.02 0.15 -0.04 2.88 2.96 3d68B1 ASN 150 HB3 -0.00 0.09 0.23 -0.04 2.79 3.07 3d68B1 ASN 150 HD21 -0.00 -0.03 0.03 -0.04 7.03 6.99 3d68B1 ASN 150 HD22 -0.02 0.04 0.05 -0.04 7.74 7.77 3d68B1 ALA 151 H 0.05 0.73 0.29 -0.55 8.40 8.92 3d68B1 ALA 151 HA -0.15 0.32 0.94 -0.75 4.34 4.69 3d68B1 ALA 151 HB3 0.12 -0.03 -0.22 -0.04 1.41 1.24 3d68B1 ILE 152 H -0.22 0.52 0.29 -0.55 8.25 8.30 3d68B1 ILE 152 HA 0.13 0.06 0.96 -0.75 4.18 4.57 3d68B1 ILE 152 HB -0.63 0.08 0.15 -0.04 1.89 1.45 3d68B1 ILE 152 HG12 -0.02 -0.04 -0.04 -0.04 1.49 1.35 3d68B1 ILE 152 HG13 -0.21 0.02 -0.33 -0.04 1.21 0.66 3d68B1 ILE 152 HG23 0.19 -0.03 -0.25 -0.04 0.93 0.80 3d68B1 ILE 152 HD13 -0.25 0.02 -0.05 -0.04 0.88 0.56 3d68B1 TRP 153 H 0.42 0.60 0.29 -0.55 7.97 8.74 3d68B1 TRP 153 HA 0.25 0.30 1.01 -0.75 4.62 5.42 3d68B1 TRP 153 HB2 0.33 0.01 0.04 -0.04 3.23 3.57 3d68B1 TRP 153 HB3 0.26 0.07 0.27 -0.04 3.23 3.79 3d68B1 TRP 153 HD1 -0.28 -0.17 -0.20 -0.04 7.22 6.53 3d68B1 TRP 153 HE1 0.14 -0.13 -0.14 -0.04 10.20 10.03 3d68B1 TRP 153 HE3 0.36 0.04 -0.10 -0.04 7.59 7.85 3d68B1 TRP 153 HZ2 0.18 -0.11 -0.06 -0.04 7.44 7.41 3d68B1 TRP 153 HZ3 -0.48 0.03 -0.16 -0.04 7.13 6.48 3d68B1 TRP 153 HH2 -0.04 -0.02 -0.10 -0.04 7.19 6.98 3d68B1 ILE 154 H -0.38 0.79 0.47 -0.55 8.25 8.58 3d68B1 ILE 154 HA -0.21 0.37 1.14 -0.75 4.18 4.73 3d68B1 ILE 154 HB -0.29 -0.07 0.16 -0.04 1.89 1.65 3d68B1 ILE 154 HG12 -0.06 0.02 -0.14 -0.04 1.49 1.26 3d68B1 ILE 154 HG13 -0.01 0.02 -0.32 -0.04 1.21 0.86 3d68B1 ILE 154 HG23 -0.07 0.00 -0.08 -0.04 0.93 0.74 3d68B1 ILE 154 HD13 -0.68 -0.00 -0.10 -0.04 0.88 0.06 3d68B1 ASP 155 H -0.24 0.35 0.32 -0.55 8.40 8.27 3d68B1 ASP 155 HA -0.35 0.17 1.06 -0.75 4.63 4.75 3d68B1 ASP 155 HB2 0.14 0.01 0.15 -0.04 2.71 2.97 3d68B1 ASP 155 HB3 0.21 0.03 0.03 -0.04 2.70 2.93 3d68B1 CYS 156 H -0.07 0.70 0.27 -0.55 8.50 8.84 3d68B1 CYS 156 HA -0.06 0.13 0.80 -0.75 4.58 4.70 3d68B1 CYS 156 HB2 -0.03 0.21 0.06 -0.04 2.97 3.16 3d68B1 CYS 156 HB3 0.00 -0.14 -0.32 -0.04 2.97 2.48 3d68B1 GLY 157 H -0.04 0.20 0.18 -0.55 8.43 8.22 3d68B1 GLY 157 HA2 0.02 0.20 0.38 -0.51 4.01 4.11 3d68B1 GLY 157 HA3 -0.07 0.13 0.44 -0.51 4.01 4.00 3d68B1 ILE 158 H -0.11 0.17 -0.29 -0.55 8.25 7.47 3d68B1 ILE 158 HA 0.04 -0.02 0.64 -0.75 4.18 4.09 3d68B1 ILE 158 HB -0.18 0.07 0.05 -0.04 1.89 1.78 3d68B1 ILE 158 HG12 0.18 -0.04 -0.00 -0.04 1.49 1.58 3d68B1 ILE 158 HG13 0.12 0.03 -0.05 -0.04 1.21 1.27 3d68B1 ILE 158 HG23 -0.33 -0.01 -0.16 -0.04 0.93 0.39 3d68B1 ILE 158 HD13 0.29 0.01 -0.05 -0.04 0.88 1.08 3d68B1 HIS 159 H 0.06 0.10 -0.18 -0.55 8.41 7.84 3d68B1 HIS 159 HA 0.12 0.33 1.04 -0.75 4.63 5.36 3d68B1 HIS 159 HB2 0.13 -0.05 0.16 -0.04 3.26 3.47 3d68B1 HIS 159 HB3 0.04 0.04 0.07 -0.04 3.20 3.31 3d68B1 HIS 159 HD2 0.10 0.15 0.04 -0.04 6.97 7.22 3d68B1 HIS 159 HE1 0.12 0.04 -0.06 -0.04 7.75 7.81 3d68B1 ALA 160 H 0.25 0.50 0.14 -0.55 8.40 8.75 3d68B1 ALA 160 HA 0.40 -0.05 0.04 -0.75 4.34 3.98 3d68B1 ALA 160 HB3 0.42 0.07 -0.28 -0.04 1.41 1.57 3d68B1 ARG 161 H 0.00 0.07 -0.05 -0.55 8.46 7.93 3d68B1 ARG 161 HA 0.02 0.16 0.21 -0.75 4.34 3.97 3d68B1 ARG 161 HB2 -0.61 -0.04 0.13 -0.04 1.90 1.34 3d68B1 ARG 161 HB3 -0.22 0.21 0.02 -0.04 1.80 1.77 3d68B1 ARG 161 HG2 -0.56 -0.18 0.01 -0.04 1.67 0.91 3d68B1 ARG 161 HG3 -2.00 -0.10 -0.10 -0.04 1.67 -0.57 3d68B1 ARG 161 HD2 -0.40 -0.03 -0.07 -0.04 3.22 2.68 3d68B1 ARG 161 HD3 -0.27 0.09 -0.53 -0.04 3.22 2.47 3d68B1 GLU 162 H 0.04 0.18 -0.27 -0.55 8.60 8.00 3d68B1 GLU 162 HA 0.07 0.06 0.50 -0.75 4.29 4.17 3d68B1 GLU 162 HB2 0.17 0.07 0.28 -0.04 2.09 2.56 3d68B1 GLU 162 HB3 0.19 -0.15 0.18 -0.04 1.99 2.17 3d68B1 GLU 162 HG2 0.27 0.00 0.15 -0.04 2.34 2.72 3d68B1 GLU 162 HG3 -0.13 0.04 0.02 -0.04 2.34 2.23 3d68B1 TRP 163 H 0.19 0.49 0.38 -0.55 7.97 8.48 3d68B1 TRP 163 HA 0.25 0.09 0.17 -0.75 4.62 4.37 3d68B1 TRP 163 HB2 -0.30 0.07 0.15 -0.04 3.23 3.11 3d68B1 TRP 163 HB3 -0.09 -0.06 0.02 -0.04 3.23 3.06 3d68B1 TRP 163 HD1 0.17 -0.03 -0.24 -0.04 7.22 7.09 3d68B1 TRP 163 HE1 -0.12 0.02 -0.08 -0.04 10.20 9.98 3d68B1 TRP 163 HE3 -0.78 -0.05 -0.05 -0.04 7.59 6.67 3d68B1 TRP 163 HZ2 -0.67 0.09 -0.38 -0.04 7.44 6.43 3d68B1 TRP 163 HZ3 -0.84 0.02 -0.19 -0.04 7.13 6.07 3d68B1 TRP 163 HH2 -1.41 0.06 -0.02 -0.04 7.19 5.78 3d68B1 ILE 164 H 0.30 0.13 -0.11 -0.55 8.25 8.01 3d68B1 ILE 164 HA 0.48 0.12 0.46 -0.75 4.18 4.48 3d68B1 ILE 164 HB 0.29 0.08 0.06 -0.04 1.89 2.27 3d68B1 ILE 164 HG12 0.15 -0.02 -0.03 -0.04 1.49 1.55 3d68B1 ILE 164 HG13 0.15 -0.04 -0.02 -0.04 1.21 1.26 3d68B1 ILE 164 HG23 0.18 -0.00 -0.17 -0.04 0.93 0.90 3d68B1 ILE 164 HD13 0.16 0.01 0.06 -0.04 0.88 1.07 3d68B1 SER 165 H 0.22 0.41 -0.50 -0.55 8.46 8.05 3d68B1 SER 165 HA 0.14 0.06 0.43 -0.75 4.49 4.37 3d68B1 SER 165 HB2 0.08 -0.06 -0.07 -0.04 3.95 3.86 3d68B1 SER 165 HB3 0.09 0.33 0.27 -0.04 3.93 4.59 3d68B1 PRO 166 HA -0.02 0.09 0.56 -0.51 4.44 4.56 3d68B1 PRO 166 HB2 -0.16 0.09 0.02 -0.04 2.28 2.18 3d68B1 PRO 166 HB3 -0.27 0.05 0.05 -0.04 2.02 1.81 3d68B1 PRO 166 HG2 -0.47 0.08 0.08 -0.04 2.03 1.68 3d68B1 PRO 166 HG3 -0.20 0.00 0.11 -0.04 2.03 1.90 3d68B1 PRO 166 HD2 0.15 0.25 0.19 -0.04 3.68 4.22 3d68B1 PRO 166 HD3 0.06 -0.01 0.29 -0.04 3.65 3.95 3d68B1 ALA 167 H 0.17 0.31 -0.51 -0.55 8.40 7.82 3d68B1 ALA 167 HA 0.06 0.08 0.41 -0.75 4.34 4.13 3d68B1 ALA 167 HB3 0.16 0.09 0.03 -0.04 1.41 1.65 3d68B1 PHE 168 H 0.26 0.39 -0.12 -0.55 8.34 8.32 3d68B1 PHE 168 HA 0.14 0.04 0.41 -0.75 4.62 4.46 3d68B1 PHE 168 HB2 0.03 0.01 0.13 -0.04 3.15 3.28 3d68B1 PHE 168 HB3 0.04 0.08 0.19 -0.04 3.06 3.34 3d68B1 PHE 168 HD2 -0.03 -0.02 -0.08 -0.04 7.28 7.11 3d68B1 PHE 168 HE2 -0.02 0.06 -0.13 -0.04 7.38 7.25 3d68B1 PHE 168 HZ 0.09 0.04 -0.19 -0.04 7.32 7.22 3d68B1 CYS 169 H 0.13 0.37 -0.11 -0.55 8.50 8.34 3d68B1 CYS 169 HA -0.10 0.01 0.31 -0.75 4.58 4.05 3d68B1 CYS 169 HB2 0.01 0.10 0.13 -0.04 2.97 3.16 3d68B1 CYS 169 HB3 0.02 -0.01 -0.13 -0.04 2.97 2.81 3d68B1 LEU 170 H -0.02 0.57 -0.22 -0.55 8.37 8.15 3d68B1 LEU 170 HA -0.10 -0.02 0.31 -0.75 4.35 3.78 3d68B1 LEU 170 HB2 -0.03 0.15 0.14 -0.04 1.64 1.86 3d68B1 LEU 170 HB3 -0.22 -0.01 -0.04 -0.04 1.64 1.32 3d68B1 LEU 170 HG -0.24 0.09 -0.01 -0.04 1.64 1.43 3d68B1 LEU 170 HD13 -1.02 -0.00 -0.07 -0.04 0.93 -0.20 3d68B1 LEU 170 HD23 -0.47 -0.04 -0.06 -0.04 0.89 0.27 3d68B1 TRP 171 H 0.16 0.61 -0.11 -0.55 7.97 8.08 3d68B1 TRP 171 HA -0.29 0.00 0.34 -0.75 4.62 3.92 3d68B1 TRP 171 HB2 -0.03 0.17 0.12 -0.04 3.23 3.46 3d68B1 TRP 171 HB3 -0.18 -0.03 0.13 -0.04 3.23 3.12 3d68B1 TRP 171 HD1 0.06 0.24 -0.06 -0.04 7.22 7.42 3d68B1 TRP 171 HE1 0.04 -0.04 -0.08 -0.04 10.20 10.08 3d68B1 TRP 171 HE3 -0.23 0.06 -0.44 -0.04 7.59 6.94 3d68B1 TRP 171 HZ2 -0.08 -0.01 -0.05 -0.04 7.44 7.26 3d68B1 TRP 171 HZ3 -1.03 -0.00 -0.12 -0.04 7.13 5.93 3d68B1 TRP 171 HH2 -0.96 0.00 -0.06 -0.04 7.19 6.13 3d68B1 PHE 172 H -0.04 0.88 -0.04 -0.55 8.34 8.60 3d68B1 PHE 172 HA 0.05 -0.04 0.39 -0.75 4.62 4.27 3d68B1 PHE 172 HB2 -0.83 -0.03 0.04 -0.04 3.15 2.30 3d68B1 PHE 172 HB3 -0.29 0.14 0.16 -0.04 3.06 3.02 3d68B1 PHE 172 HD2 0.06 0.00 -0.09 -0.04 7.28 7.21 3d68B1 PHE 172 HE2 -0.43 0.01 -0.11 -0.04 7.38 6.81 3d68B1 PHE 172 HZ -1.83 0.05 -0.12 -0.04 7.32 5.38 3d68B1 ILE 173 H 0.10 0.56 -0.10 -0.55 8.25 8.26 3d68B1 ILE 173 HA -0.24 -0.02 0.31 -0.75 4.18 3.47 3d68B1 ILE 173 HB 0.32 0.11 0.11 -0.04 1.89 2.38 3d68B1 ILE 173 HG12 0.09 -0.01 -0.04 -0.04 1.49 1.49 3d68B1 ILE 173 HG13 0.20 -0.05 -0.03 -0.04 1.21 1.29 3d68B1 ILE 173 HG23 0.09 -0.01 -0.20 -0.04 0.93 0.77 3d68B1 ILE 173 HD13 0.24 0.03 -0.04 -0.04 0.88 1.07 3d68B1 GLY 174 H -0.33 0.69 -0.17 -0.55 8.43 8.07 3d68B1 GLY 174 HA2 -0.20 -0.01 0.35 -0.51 4.01 3.64 3d68B1 GLY 174 HA3 -1.14 0.06 0.29 -0.51 4.01 2.70 3d68B1 HIS 175 H -0.75 0.82 -0.01 -0.55 8.41 7.92 3d68B1 HIS 175 HA -0.53 -0.04 0.37 -0.75 4.63 3.67 3d68B1 HIS 175 HB2 -1.93 0.07 0.09 -0.04 3.26 1.45 3d68B1 HIS 175 HB3 -0.95 0.07 0.13 -0.04 3.20 2.41 3d68B1 HIS 175 HD2 -0.97 -0.00 -0.17 -0.04 6.97 5.78 3d68B1 HIS 175 HE1 -0.12 -0.02 -0.04 -0.04 7.75 7.51 3d68B1 ILE 176 H -0.51 0.63 -0.08 -0.55 8.25 7.75 3d68B1 ILE 176 HA -0.43 -0.06 0.26 -0.75 4.18 3.20 3d68B1 ILE 176 HB -0.42 0.06 0.08 -0.04 1.89 1.58 3d68B1 ILE 176 HG12 -0.78 0.09 0.02 -0.04 1.49 0.78 3d68B1 ILE 176 HG13 -0.80 -0.01 -0.06 -0.04 1.21 0.30 3d68B1 ILE 176 HG23 -0.15 -0.01 -0.25 -0.04 0.93 0.48 3d68B1 ILE 176 HD13 -0.36 -0.02 -0.04 -0.04 0.88 0.42 3d68B1 THR 177 H -0.33 0.54 -0.09 -0.55 8.28 7.86 3d68B1 THR 177 HA -0.34 -0.02 0.53 -0.75 4.39 3.81 3d68B1 THR 177 HB -0.30 0.28 0.24 -0.04 4.32 4.50 3d68B1 THR 177 HG23 -0.54 -0.03 -0.14 -0.04 1.22 0.46 3d68B1 GLN 178 H -0.29 0.52 -0.25 -0.55 8.47 7.90 3d68B1 GLN 178 HA -0.20 0.00 0.30 -0.75 4.36 3.70 3d68B1 GLN 178 HB2 -0.36 0.37 0.10 -0.04 2.15 2.22 3d68B1 GLN 178 HB3 -0.64 -0.02 -0.10 -0.04 2.02 1.22 3d68B1 GLN 178 HG2 -0.55 -0.08 -0.02 -0.04 2.40 1.70 3d68B1 GLN 178 HG3 -0.23 -0.03 0.00 -0.04 2.39 2.09 3d68B1 GLN 178 HE21 -0.12 -0.03 -0.05 -0.04 6.97 6.73 3d68B1 GLN 178 HE22 -0.28 -0.04 -0.05 -0.04 7.69 7.28 3d68B1 PHE 179 H -0.07 0.29 -0.27 -0.55 8.34 7.74 3d68B1 PHE 179 HA -0.06 0.16 0.87 -0.75 4.62 4.83 3d68B1 PHE 179 HB2 -0.22 0.23 0.04 -0.04 3.15 3.16 3d68B1 PHE 179 HB3 0.10 -0.20 0.10 -0.04 3.06 3.02 3d68B1 PHE 179 HD2 -0.65 0.01 -0.02 -0.04 7.28 6.57 3d68B1 PHE 179 HE2 -0.13 -0.02 -0.04 -0.04 7.38 7.14 3d68B1 PHE 179 HZ -0.01 -0.04 -0.04 -0.04 7.32 7.19 3d68B1 TYR 180 H 0.14 0.40 -0.05 -0.55 8.29 8.23 3d68B1 TYR 180 HA 0.14 -0.09 0.55 -0.75 4.56 4.40 3d68B1 TYR 180 HB2 -0.03 0.28 0.15 -0.04 3.06 3.41 3d68B1 TYR 180 HB3 -0.03 0.05 0.15 -0.04 2.98 3.11 3d68B1 TYR 180 HD2 0.03 0.00 -0.19 -0.04 7.15 6.96 3d68B1 TYR 180 HE2 0.04 0.05 -0.04 -0.04 6.85 6.85 3d68B1 GLY 181 H -0.37 0.07 0.14 -0.55 8.43 7.73 3d68B1 GLY 181 HA2 -0.16 -0.03 0.32 -0.51 4.01 3.63 3d68B1 GLY 181 HA3 -0.03 0.20 0.72 -0.51 4.01 4.40 3d68B1 ILE 182 H 0.04 0.47 -0.27 -0.55 8.25 7.94 3d68B1 ILE 182 HA 0.02 0.16 0.89 -0.75 4.18 4.49 3d68B1 ILE 182 HB 0.24 0.06 0.11 -0.04 1.89 2.27 3d68B1 ILE 182 HG12 0.02 -0.02 -0.11 -0.04 1.49 1.34 3d68B1 ILE 182 HG13 0.02 0.01 -0.43 -0.04 1.21 0.77 3d68B1 ILE 182 HG23 0.14 -0.03 -0.05 -0.04 0.93 0.95 3d68B1 ILE 182 HD13 -0.09 0.04 0.02 -0.04 0.88 0.80 3d68B1 ILE 183 H 0.06 0.63 0.26 -0.55 8.25 8.65 3d68B1 ILE 183 HA -0.12 0.19 1.03 -0.75 4.18 4.52 3d68B1 ILE 183 HB -0.41 0.06 0.18 -0.04 1.89 1.68 3d68B1 ILE 183 HG12 -0.22 0.02 0.03 -0.04 1.49 1.27 3d68B1 ILE 183 HG13 -0.13 0.03 -0.14 -0.04 1.21 0.93 3d68B1 ILE 183 HG23 -0.75 -0.09 -0.12 -0.04 0.93 -0.07 3d68B1 ILE 183 HD13 -0.51 0.01 -0.02 -0.04 0.88 0.31 3d68B1 GLY 184 H -0.10 0.25 0.04 -0.55 8.43 8.08 3d68B1 GLY 184 HA2 -0.06 0.06 0.25 -0.51 4.01 3.75 3d68B1 GLY 184 HA3 -0.05 0.09 0.30 -0.51 4.01 3.83 3d68B1 GLN 185 H -0.07 0.12 -0.03 -0.55 8.47 7.94 3d68B1 GLN 185 HA 0.17 0.07 0.46 -0.75 4.36 4.30 3d68B1 GLN 185 HB2 -0.02 0.04 0.08 -0.04 2.15 2.21 3d68B1 GLN 185 HB3 -0.13 -0.04 0.02 -0.04 2.02 1.83 3d68B1 GLN 185 HG2 0.27 0.02 -0.25 -0.04 2.40 2.39 3d68B1 GLN 185 HG3 0.50 -0.00 -0.11 -0.04 2.39 2.74 3d68B1 GLN 185 HE21 0.19 0.02 -0.06 -0.04 6.97 7.08 3d68B1 GLN 185 HE22 0.58 0.01 -0.08 -0.04 7.69 8.16 3d68B1 TYR 186 H -0.16 0.36 -0.32 -0.55 8.29 7.63 3d68B1 TYR 186 HA 0.21 0.03 0.37 -0.75 4.56 4.41 3d68B1 TYR 186 HB2 0.06 0.06 0.11 -0.04 3.06 3.24 3d68B1 TYR 186 HB3 0.18 0.03 0.00 -0.04 2.98 3.15 3d68B1 TYR 186 HD2 0.17 -0.00 -0.14 -0.04 7.15 7.13 3d68B1 TYR 186 HE2 0.13 0.02 -0.08 -0.04 6.85 6.88 3d68B1 THR 187 H 0.01 0.22 0.03 -0.55 8.28 8.00 3d68B1 THR 187 HA -0.09 0.05 0.50 -0.75 4.39 4.09 3d68B1 THR 187 HB -0.05 0.14 0.14 -0.04 4.32 4.50 3d68B1 THR 187 HG23 -0.04 -0.00 -0.07 -0.04 1.22 1.06 3d68B1 ASN 188 H 0.16 0.36 -0.33 -0.55 8.53 8.18 3d68B1 ASN 188 HA 0.12 0.06 0.38 -0.75 4.76 4.56 3d68B1 ASN 188 HB2 0.47 0.08 0.05 -0.04 2.88 3.44 3d68B1 ASN 188 HB3 0.36 -0.00 -0.02 -0.04 2.79 3.08 3d68B1 ASN 188 HD21 0.07 -0.10 -0.22 -0.04 7.03 6.74 3d68B1 ASN 188 HD22 0.18 -0.05 -0.11 -0.04 7.74 7.71 3d68B1 LEU 189 H 0.28 0.64 0.09 -0.55 8.37 8.83 3d68B1 LEU 189 HA -0.52 0.02 0.52 -0.75 4.35 3.61 3d68B1 LEU 189 HB2 0.34 0.01 0.12 -0.04 1.64 2.07 3d68B1 LEU 189 HB3 0.25 -0.00 0.24 -0.04 1.64 2.09 3d68B1 LEU 189 HG 0.13 0.07 -0.15 -0.04 1.64 1.65 3d68B1 LEU 189 HD13 -0.51 -0.02 -0.03 -0.04 0.93 0.33 3d68B1 LEU 189 HD23 0.27 -0.02 -0.06 -0.04 0.89 1.04 3d68B1 LEU 190 H 0.20 0.50 0.05 -0.55 8.37 8.57 3d68B1 LEU 190 HA 0.12 0.25 0.32 -0.75 4.35 4.29 3d68B1 LEU 190 HB2 0.33 0.03 0.13 -0.04 1.64 2.09 3d68B1 LEU 190 HB3 0.15 0.22 0.05 -0.04 1.64 2.01 3d68B1 LEU 190 HG 0.18 -0.13 0.02 -0.04 1.64 1.68 3d68B1 LEU 190 HD13 -0.05 0.09 -0.02 -0.04 0.93 0.91 3d68B1 LEU 190 HD23 0.21 -0.02 -0.04 -0.04 0.89 1.01 3d68B1 ARG 191 H 0.10 0.20 -0.50 -0.55 8.46 7.71 3d68B1 ARG 191 HA 0.07 -0.09 0.45 -0.75 4.34 4.02 3d68B1 ARG 191 HB2 0.08 0.21 0.26 -0.04 1.90 2.41 3d68B1 ARG 191 HB3 0.04 0.09 0.07 -0.04 1.80 1.95 3d68B1 ARG 191 HG2 0.04 -0.03 -0.04 -0.04 1.67 1.60 3d68B1 ARG 191 HG3 0.05 -0.07 0.08 -0.04 1.67 1.69 3d68B1 ARG 191 HD2 0.05 -0.07 -0.02 -0.04 3.22 3.14 3d68B1 ARG 191 HD3 0.07 0.03 -0.04 -0.04 3.22 3.23 3d68B1 LEU 192 H -0.07 0.64 -0.22 -0.55 8.37 8.16 3d68B1 LEU 192 HA -0.05 0.03 0.50 -0.75 4.35 4.08 3d68B1 LEU 192 HB2 -0.26 0.14 0.16 -0.04 1.64 1.64 3d68B1 LEU 192 HB3 -0.15 -0.08 0.12 -0.04 1.64 1.49 3d68B1 LEU 192 HG -0.03 -0.00 -0.02 -0.04 1.64 1.55 3d68B1 LEU 192 HD13 -0.06 -0.02 0.00 -0.04 0.93 0.82 3d68B1 LEU 192 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.82 3d68B1 VAL 193 H -0.09 0.39 -0.11 -0.55 8.24 7.89 3d68B1 VAL 193 HA -0.15 0.18 0.79 -0.75 4.13 4.19 3d68B1 VAL 193 HB -0.28 -0.06 -0.40 -0.04 2.12 1.34 3d68B1 VAL 193 HG13 -0.52 0.00 -0.25 -0.04 0.97 0.16 3d68B1 VAL 193 HG23 -0.25 -0.01 -0.09 -0.04 0.95 0.55 3d68B1 ASP 194 H -0.17 0.57 0.35 -0.55 8.40 8.61 3d68B1 ASP 194 HA -0.03 0.31 1.04 -0.75 4.63 5.20 3d68B1 ASP 194 HB2 -0.26 -0.15 -0.08 -0.04 2.71 2.19 3d68B1 ASP 194 HB3 -0.19 0.00 0.12 -0.04 2.70 2.59 3d68B1 PHE 195 H 0.04 0.61 0.43 -0.55 8.34 8.87 3d68B1 PHE 195 HA 0.00 0.11 0.98 -0.75 4.62 4.96 3d68B1 PHE 195 HB2 0.11 -0.04 0.10 -0.04 3.15 3.28 3d68B1 PHE 195 HB3 0.03 -0.01 -0.04 -0.04 3.06 3.00 3d68B1 PHE 195 HD2 0.02 0.05 -0.17 -0.04 7.28 7.13 3d68B1 PHE 195 HE2 0.02 -0.02 -0.17 -0.04 7.38 7.18 3d68B1 PHE 195 HZ 0.03 -0.04 -0.13 -0.04 7.32 7.14 3d68B1 TYR 196 H 0.30 0.37 0.17 -0.55 8.29 8.58 3d68B1 TYR 196 HA 0.14 0.30 0.89 -0.75 4.56 5.14 3d68B1 TYR 196 HB2 0.62 -0.08 0.07 -0.04 3.06 3.63 3d68B1 TYR 196 HB3 0.28 -0.03 -0.07 -0.04 2.98 3.12 3d68B1 TYR 196 HD2 0.35 -0.02 -0.17 -0.04 7.15 7.27 3d68B1 TYR 196 HE2 0.23 0.02 -0.12 -0.04 6.85 6.94 3d68B1 VAL 197 H 0.03 0.63 0.24 -0.55 8.24 8.59 3d68B1 VAL 197 HA -0.34 0.33 1.05 -0.75 4.13 4.41 3d68B1 VAL 197 HB 0.04 0.04 0.18 -0.04 2.12 2.34 3d68B1 VAL 197 HG13 -0.03 -0.01 -0.13 -0.04 0.97 0.76 3d68B1 VAL 197 HG23 0.02 0.00 -0.22 -0.04 0.95 0.72 3d68B1 MET 198 H -0.60 0.58 0.37 -0.55 8.47 8.27 3d68B1 MET 198 HA -0.09 0.30 1.13 -0.75 4.52 5.10 3d68B1 MET 198 HB2 -0.32 0.03 0.03 -0.04 2.15 1.84 3d68B1 MET 198 HB3 -0.25 -0.14 0.24 -0.04 2.03 1.84 3d68B1 MET 198 HG2 0.03 -0.18 -0.31 -0.04 2.63 2.12 3d68B1 MET 198 HG3 0.03 0.34 -0.01 -0.04 2.56 2.88 3d68B1 MET 198 HE3 0.09 0.01 -0.12 -0.04 2.10 2.05 3d68B1 PRO 199 HA -0.03 0.01 0.33 -0.51 4.44 4.23 3d68B1 PRO 199 HB2 0.02 0.01 -0.06 -0.04 2.28 2.21 3d68B1 PRO 199 HB3 0.01 0.05 0.00 -0.04 2.02 2.05 3d68B1 PRO 199 HG2 0.26 0.05 -0.01 -0.04 2.03 2.29 3d68B1 PRO 199 HG3 0.19 0.07 -0.07 -0.04 2.03 2.18 3d68B1 PRO 199 HD2 0.10 0.18 0.20 -0.04 3.68 4.12 3d68B1 PRO 199 HD3 0.05 0.35 0.17 -0.04 3.65 4.19 3d68B1 VAL 200 H -0.01 0.21 -0.26 -0.55 8.24 7.63 3d68B1 VAL 200 HA -0.09 0.24 0.67 -0.75 4.13 4.20 3d68B1 VAL 200 HB -0.13 -0.02 0.04 -0.04 2.12 1.97 3d68B1 VAL 200 HG13 -0.11 -0.04 -0.35 -0.04 0.97 0.43 3d68B1 VAL 200 HG23 -0.36 0.00 -0.26 -0.04 0.95 0.29 3d68B1 VAL 201 H 0.02 0.57 -0.02 -0.55 8.24 8.26 3d68B1 VAL 201 HA 0.10 0.11 0.57 -0.75 4.13 4.15 3d68B1 VAL 201 HB 0.11 -0.02 -0.00 -0.04 2.12 2.16 3d68B1 VAL 201 HG13 0.15 -0.02 -0.10 -0.04 0.97 0.97 3d68B1 VAL 201 HG23 0.20 0.05 0.00 -0.04 0.95 1.16 3d68B1 ASN 202 H 0.07 0.66 -0.03 -0.55 8.53 8.69 3d68B1 ASN 202 HA 0.13 -0.02 0.53 -0.75 4.76 4.65 3d68B1 ASN 202 HB2 0.13 0.06 0.11 -0.04 2.88 3.14 3d68B1 ASN 202 HB3 0.16 0.21 -0.02 -0.04 2.79 3.10 3d68B1 ASN 202 HD21 0.30 0.49 -0.29 -0.04 7.03 7.48 3d68B1 ASN 202 HD22 0.24 0.10 -0.01 -0.04 7.74 8.04 3d68B1 VAL 203 H 0.09 0.57 -0.35 -0.55 8.24 8.00 3d68B1 VAL 203 HA 0.03 0.09 0.45 -0.75 4.13 3.94 3d68B1 VAL 203 HB 0.12 -0.03 0.14 -0.04 2.12 2.31 3d68B1 VAL 203 HG13 0.09 -0.00 -0.08 -0.04 0.97 0.93 3d68B1 VAL 203 HG23 -0.02 0.13 0.03 -0.04 0.95 1.05 3d68B1 ASP 204 H 0.18 0.04 -0.04 -0.55 8.40 8.04 3d68B1 ASP 204 HA 0.19 0.12 0.25 -0.75 4.63 4.44 3d68B1 ASP 204 HB2 0.18 -0.12 0.05 -0.04 2.71 2.78 3d68B1 ASP 204 HB3 0.18 0.15 0.01 -0.04 2.70 3.00 3d68B1 GLY 205 H 0.22 -0.04 -0.35 -0.55 8.43 7.70 3d68B1 GLY 205 HA2 0.31 0.10 0.37 -0.51 4.01 4.28 3d68B1 GLY 205 HA3 0.37 0.16 0.29 -0.51 4.01 4.31 3d68B1 TYR 206 H 0.32 0.90 0.07 -0.55 8.29 9.03 3d68B1 TYR 206 HA 0.24 0.13 0.35 -0.75 4.56 4.53 3d68B1 TYR 206 HB2 0.06 0.04 0.04 -0.04 3.06 3.16 3d68B1 TYR 206 HB3 -0.03 -0.04 0.13 -0.04 2.98 3.00 3d68B1 TYR 206 HD2 -0.06 0.02 -0.00 -0.04 7.15 7.06 3d68B1 TYR 206 HE2 -0.50 0.09 -0.01 -0.04 6.85 6.38 3d68B1 ASP 207 H 0.12 0.48 -0.20 -0.55 8.40 8.25 3d68B1 ASP 207 HA -0.08 -0.05 0.33 -0.75 4.63 4.08 3d68B1 ASP 207 HB2 -0.09 0.03 0.14 -0.04 2.71 2.74 3d68B1 ASP 207 HB3 0.05 0.08 0.06 -0.04 2.70 2.85 3d68B1 TYR 208 H 0.22 0.46 -0.15 -0.55 8.29 8.27 3d68B1 TYR 208 HA -0.01 -0.02 0.47 -0.75 4.56 4.25 3d68B1 TYR 208 HB2 -0.10 0.04 0.17 -0.04 3.06 3.13 3d68B1 TYR 208 HB3 -0.13 0.14 0.15 -0.04 2.98 3.09 3d68B1 TYR 208 HD2 -0.40 0.03 -0.03 -0.04 7.15 6.72 3d68B1 TYR 208 HE2 -0.45 0.01 -0.02 -0.04 6.85 6.35 3d68B1 SER 209 H 0.26 0.55 -0.25 -0.55 8.46 8.48 3d68B1 SER 209 HA 0.18 0.29 0.22 -0.75 4.49 4.42 3d68B1 SER 209 HB2 0.31 0.06 -0.01 -0.04 3.95 4.27 3d68B1 SER 209 HB3 0.40 -0.07 -0.04 -0.04 3.93 4.18 3d68B1 TRP 210 H 0.26 0.31 -0.24 -0.55 7.97 7.75 3d68B1 TRP 210 HA 0.23 0.09 0.57 -0.75 4.62 4.75 3d68B1 TRP 210 HB2 -0.25 0.02 0.22 -0.04 3.23 3.19 3d68B1 TRP 210 HB3 -0.13 -0.03 -0.01 -0.04 3.23 3.02 3d68B1 TRP 210 HD1 -1.57 0.13 -0.05 -0.04 7.22 5.70 3d68B1 TRP 210 HE1 -1.61 0.05 -0.17 -0.04 10.20 8.43 3d68B1 TRP 210 HE3 -0.06 0.03 -0.02 -0.04 7.59 7.49 3d68B1 TRP 210 HZ2 -0.31 -0.01 -0.53 -0.04 7.44 6.55 3d68B1 TRP 210 HZ3 -0.01 0.14 0.08 -0.04 7.13 7.30 3d68B1 TRP 210 HH2 -0.03 0.12 0.04 -0.04 7.19 7.27 3d68B1 LYS 211 H 0.12 0.46 -0.00 -0.55 8.42 8.45 3d68B1 LYS 211 HA 0.10 0.08 0.33 -0.75 4.32 4.08 3d68B1 LYS 211 HB2 0.01 0.03 0.12 -0.04 1.87 1.99 3d68B1 LYS 211 HB3 0.01 -0.04 -0.01 -0.04 1.79 1.71 3d68B1 LYS 211 HG2 0.09 0.00 0.00 -0.04 1.46 1.52 3d68B1 LYS 211 HG3 0.10 0.01 0.08 -0.04 1.46 1.60 3d68B1 LYS 211 HD2 0.06 -0.03 -0.03 -0.04 1.69 1.64 3d68B1 LYS 211 HD3 0.05 0.01 -0.01 -0.04 1.68 1.69 3d68B1 LYS 211 HE2 0.03 0.02 0.00 -0.04 2.99 3.01 3d68B1 LYS 211 HE3 -0.00 -0.04 0.02 -0.04 2.99 2.92 3d68B1 LYS 212 H -0.25 0.55 0.06 -0.55 8.42 8.23 3d68B1 LYS 212 HA -0.17 0.18 0.99 -0.75 4.32 4.57 3d68B1 LYS 212 HB2 -1.06 -0.02 0.11 -0.04 1.87 0.86 3d68B1 LYS 212 HB3 -0.55 -0.05 -0.02 -0.04 1.79 1.13 3d68B1 LYS 212 HG2 -0.12 0.06 -0.01 -0.04 1.46 1.35 3d68B1 LYS 212 HG3 -0.14 -0.05 -0.33 -0.04 1.46 0.90 3d68B1 LYS 212 HD2 0.00 -0.03 -0.04 -0.04 1.69 1.58 3d68B1 LYS 212 HD3 -0.04 -0.02 -0.02 -0.04 1.68 1.56 3d68B1 LYS 212 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.93 3d68B1 LYS 212 HE3 -0.03 0.00 0.00 -0.04 2.99 2.92 3d68B1 ASN 213 H -0.41 0.52 0.10 -0.55 8.53 8.19 3d68B1 ASN 213 HA -0.04 0.15 1.00 -0.75 4.76 5.11 3d68B1 ASN 213 HB2 -0.04 0.05 -0.21 -0.04 2.88 2.64 3d68B1 ASN 213 HB3 0.10 -0.05 0.05 -0.04 2.79 2.86 3d68B1 ASN 213 HD21 0.50 0.02 -0.10 -0.04 7.03 7.41 3d68B1 ASN 213 HD22 0.60 0.01 -0.05 -0.04 7.74 8.25 3d68B1 ARG 214 H -0.06 0.34 0.16 -0.55 8.46 8.34 3d68B1 ARG 214 HA -0.05 0.32 0.40 -0.75 4.34 4.25 3d68B1 ARG 214 HB2 -0.20 0.16 0.11 -0.04 1.90 1.92 3d68B1 ARG 214 HB3 -0.22 -0.03 0.04 -0.04 1.80 1.56 3d68B1 ARG 214 HG2 -0.41 -0.07 -0.04 -0.04 1.67 1.11 3d68B1 ARG 214 HG3 -0.39 -0.08 -0.10 -0.04 1.67 1.06 3d68B1 ARG 214 HD2 -0.59 0.03 0.10 -0.04 3.22 2.71 3d68B1 ARG 214 HD3 -0.67 0.09 0.05 -0.04 3.22 2.65 3d68B1 MET 215 H 0.05 0.10 -0.28 -0.55 8.47 7.79 3d68B1 MET 215 HA -0.03 0.14 0.52 -0.75 4.52 4.40 3d68B1 MET 215 HB2 0.20 -0.01 -0.04 -0.04 2.15 2.27 3d68B1 MET 215 HB3 0.26 0.01 0.10 -0.04 2.03 2.36 3d68B1 MET 215 HG2 -0.18 0.16 -0.05 -0.04 2.63 2.52 3d68B1 MET 215 HG3 0.06 -0.04 -0.05 -0.04 2.56 2.48 3d68B1 MET 215 HE3 0.58 0.02 -0.08 -0.04 2.10 2.58 3d68B1 TRP 216 H 0.33 0.44 -0.46 -0.55 7.97 7.73 3d68B1 TRP 216 HA 0.10 0.00 0.42 -0.75 4.62 4.38 3d68B1 TRP 216 HB2 0.28 0.07 0.06 -0.04 3.23 3.60 3d68B1 TRP 216 HB3 0.22 0.03 0.01 -0.04 3.23 3.45 3d68B1 TRP 216 HD1 0.16 -0.02 -0.16 -0.04 7.22 7.16 3d68B1 TRP 216 HE1 0.01 0.35 -0.15 -0.04 10.20 10.36 3d68B1 TRP 216 HE3 0.20 -0.00 -0.03 -0.04 7.59 7.72 3d68B1 TRP 216 HZ2 -0.07 0.07 -0.13 -0.04 7.44 7.27 3d68B1 TRP 216 HZ3 0.08 0.01 0.02 -0.04 7.13 7.20 3d68B1 TRP 216 HH2 -0.03 0.01 0.08 -0.04 7.19 7.21 3d68B1 ARG 217 H -0.91 0.04 0.27 -0.55 8.46 7.31 3d68B1 ARG 217 HA -0.07 -0.03 1.01 -0.75 4.34 4.50 3d68B1 ARG 217 HB2 -0.25 0.13 0.04 -0.04 1.90 1.78 3d68B1 ARG 217 HB3 -0.32 0.04 0.19 -0.04 1.80 1.67 3d68B1 ARG 217 HG2 -0.11 -0.08 -0.17 -0.04 1.67 1.27 3d68B1 ARG 217 HG3 -0.38 -0.11 0.08 -0.04 1.67 1.21 3d68B1 ARG 217 HD2 -0.25 0.05 0.03 -0.04 3.22 3.01 3d68B1 ARG 217 HD3 -0.19 0.11 0.08 -0.04 3.22 3.17 3d68B1 LYS 218 H -0.89 0.06 0.20 -0.55 8.42 7.23 3d68B1 LYS 218 HA 0.09 0.02 0.39 -0.75 4.32 4.07 3d68B1 LYS 218 HB2 -0.06 0.18 0.03 -0.04 1.87 1.98 3d68B1 LYS 218 HB3 0.09 -0.13 -0.24 -0.04 1.79 1.46 3d68B1 LYS 218 HG2 -0.06 0.00 -0.18 -0.04 1.46 1.18 3d68B1 LYS 218 HG3 -0.39 -0.06 0.07 -0.04 1.46 1.03 3d68B1 LYS 218 HD2 0.09 -0.10 -0.39 -0.04 1.69 1.25 3d68B1 LYS 218 HD3 -0.03 -0.06 -0.04 -0.04 1.68 1.50 3d68B1 LYS 218 HE2 -0.37 -0.13 -0.03 -0.04 2.99 2.43 3d68B1 LYS 218 HE3 -0.05 0.10 0.06 -0.04 2.99 3.06 3d68B1 ASN 219 H 0.17 0.38 0.36 -0.55 8.53 8.89 3d68B1 ASN 219 HA 0.22 -0.02 0.62 -0.75 4.76 4.83 3d68B1 ASN 219 HB2 0.13 0.29 0.37 -0.04 2.88 3.62 3d68B1 ASN 219 HB3 0.11 -0.13 0.15 -0.04 2.79 2.88 3d68B1 ASN 219 HD21 0.06 -0.01 0.15 -0.04 7.03 7.19 3d68B1 ASN 219 HD22 0.06 0.10 0.12 -0.04 7.74 7.98 3d68B1 ARG 220 H 0.10 -0.03 0.12 -0.55 8.46 8.09 3d68B1 ARG 220 HA 0.05 0.34 0.58 -0.75 4.34 4.56 3d68B1 ARG 220 HB2 0.07 -0.15 0.04 -0.04 1.90 1.82 3d68B1 ARG 220 HB3 -0.08 0.10 0.15 -0.04 1.80 1.94 3d68B1 ARG 220 HG2 0.02 -0.14 -0.56 -0.04 1.67 0.96 3d68B1 ARG 220 HG3 -0.08 0.06 -0.13 -0.04 1.67 1.48 3d68B1 ARG 220 HD2 -0.60 0.13 -0.00 -0.04 3.22 2.70 3d68B1 ARG 220 HD3 -1.15 0.03 -0.07 -0.04 3.22 1.99 3d68B1 SER 221 H -0.20 -0.09 0.09 -0.55 8.46 7.71 3d68B1 SER 221 HA -2.36 0.15 0.66 -0.75 4.49 2.19 3d68B1 SER 221 HB2 -1.26 0.16 0.12 -0.04 3.95 2.93 3d68B1 SER 221 HB3 -0.52 -0.14 0.20 -0.04 3.93 3.42 3d68B1 PHE 222 H -1.17 0.28 0.25 -0.55 8.34 7.14 3d68B1 PHE 222 HA -0.34 0.09 0.57 -0.75 4.62 4.19 3d68B1 PHE 222 HB2 -0.09 0.11 0.05 -0.04 3.15 3.18 3d68B1 PHE 222 HB3 -0.16 0.01 -0.08 -0.04 3.06 2.79 3d68B1 PHE 222 HD2 -0.09 0.08 -0.14 -0.04 7.28 7.09 3d68B1 PHE 222 HE2 0.07 0.01 -0.04 -0.04 7.38 7.38 3d68B1 PHE 222 HZ 0.06 0.00 -0.02 -0.04 7.32 7.32 3d68B1 TYR 223 H 0.19 0.31 0.17 -0.55 8.29 8.40 3d68B1 TYR 223 HA 0.01 0.22 0.92 -0.75 4.56 4.96 3d68B1 TYR 223 HB2 0.09 -0.03 -0.08 -0.04 3.06 2.99 3d68B1 TYR 223 HB3 0.07 -0.02 0.05 -0.04 2.98 3.04 3d68B1 TYR 223 HD2 0.09 0.04 -0.07 -0.04 7.15 7.17 3d68B1 TYR 223 HE2 0.07 0.00 -0.06 -0.04 6.85 6.82 3d68B1 ALA 224 H 0.21 0.12 0.15 -0.55 8.40 8.34 3d68B1 ALA 224 HA 0.10 0.09 0.37 -0.75 4.34 4.14 3d68B1 ALA 224 HB3 0.09 0.02 0.11 -0.04 1.41 1.59 3d68B1 ASN 225 H 0.08 0.06 0.10 -0.55 8.53 8.22 3d68B1 ASN 225 HA -0.00 0.26 0.76 -0.75 4.76 5.03 3d68B1 ASN 225 HB2 0.05 -0.04 0.09 -0.04 2.88 2.94 3d68B1 ASN 225 HB3 0.01 0.02 0.17 -0.04 2.79 2.95 3d68B1 ASN 225 HD21 0.03 0.01 -0.00 -0.04 7.03 7.03 3d68B1 ASN 225 HD22 0.03 -0.00 0.02 -0.04 7.74 7.75 3d68B1 ASN 226 H 0.10 0.14 -0.22 -0.55 8.53 8.00 3d68B1 ASN 226 HA 0.12 -0.04 0.49 -0.75 4.76 4.58 3d68B1 ASN 226 HB2 0.13 0.13 0.13 -0.04 2.88 3.23 3d68B1 ASN 226 HB3 0.05 -0.02 0.05 -0.04 2.79 2.83 3d68B1 ASN 226 HD21 0.25 -0.01 -0.06 -0.04 7.03 7.17 3d68B1 ASN 226 HD22 0.27 0.00 -0.02 -0.04 7.74 7.96 3d68B1 HIS 227 H 0.33 0.05 0.19 -0.55 8.41 8.43 3d68B1 HIS 227 HA 0.01 0.18 0.56 -0.75 4.63 4.63 3d68B1 HIS 227 HB2 -0.01 -0.07 0.09 -0.04 3.26 3.24 3d68B1 HIS 227 HB3 -0.00 0.03 0.15 -0.04 3.20 3.34 3d68B1 HIS 227 HD2 0.00 0.00 0.03 -0.04 6.97 6.96 3d68B1 HIS 227 HE1 0.01 -0.02 0.05 -0.04 7.75 7.75 3d68B1 CYS 228 H 0.06 0.03 -0.42 -0.55 8.50 7.62 3d68B1 CYS 228 HA 0.06 0.22 0.73 -0.75 4.58 4.83 3d68B1 CYS 228 HB2 -0.02 -0.23 -0.30 -0.04 2.97 2.38 3d68B1 CYS 228 HB3 0.01 0.27 -0.27 -0.04 2.97 2.94 3d68B1 ILE 229 H 0.16 0.20 0.13 -0.55 8.25 8.19 3d68B1 ILE 229 HA 0.08 0.13 0.87 -0.75 4.18 4.51 3d68B1 ILE 229 HB 0.07 -0.01 0.08 -0.04 1.89 1.99 3d68B1 ILE 229 HG12 -0.19 0.01 -0.18 -0.04 1.49 1.09 3d68B1 ILE 229 HG13 -0.09 -0.06 -0.32 -0.04 1.21 0.70 3d68B1 ILE 229 HG23 -0.02 0.01 -0.25 -0.04 0.93 0.64 3d68B1 ILE 229 HD13 -0.30 0.01 -0.06 -0.04 0.88 0.48 3d68B1 GLY 230 H 0.07 0.45 0.18 -0.55 8.43 8.59 3d68B1 GLY 230 HA2 0.11 -0.26 0.12 -0.51 4.01 3.48 3d68B1 GLY 230 HA3 0.30 0.24 0.12 -0.51 4.01 4.16 3d68B1 THR 231 H 0.15 -0.03 0.19 -0.55 8.28 8.04 3d68B1 THR 231 HA 0.31 0.27 0.80 -0.75 4.39 5.03 3d68B1 THR 231 HB 0.11 -0.18 0.00 -0.04 4.32 4.21 3d68B1 THR 231 HG23 0.01 0.03 -0.42 -0.04 1.22 0.81 3d68B1 ASP 232 H 0.13 0.47 0.10 -0.55 8.40 8.55 3d68B1 ASP 232 HA 0.16 0.04 0.73 -0.75 4.63 4.81 3d68B1 ASP 232 HB2 0.08 0.11 0.03 -0.04 2.71 2.88 3d68B1 ASP 232 HB3 0.10 0.11 -0.06 -0.04 2.70 2.81 3d68B1 LEU 233 H 0.18 0.25 0.24 -0.55 8.37 8.49 3d68B1 LEU 233 HA 0.07 0.05 0.29 -0.75 4.35 4.01 3d68B1 LEU 233 HB2 0.11 0.10 0.14 -0.04 1.64 1.95 3d68B1 LEU 233 HB3 0.07 -0.04 0.08 -0.04 1.64 1.71 3d68B1 LEU 233 HG 0.13 0.11 0.21 -0.04 1.64 2.04 3d68B1 LEU 233 HD13 0.09 -0.02 0.00 -0.04 0.93 0.97 3d68B1 LEU 233 HD23 0.07 -0.03 0.03 -0.04 0.89 0.92 3d68B1 ASN 234 H 0.23 0.14 -0.24 -0.55 8.53 8.11 3d68B1 ASN 234 HA 0.41 0.03 0.64 -0.75 4.76 5.08 3d68B1 ASN 234 HB2 0.08 -0.03 0.02 -0.04 2.88 2.91 3d68B1 ASN 234 HB3 0.30 0.12 -0.07 -0.04 2.79 3.10 3d68B1 ASN 234 HD21 0.04 -0.05 -0.02 -0.04 7.03 6.96 3d68B1 ASN 234 HD22 0.12 0.11 -0.05 -0.04 7.74 7.88 3d68B1 ARG 235 H 0.19 0.45 -0.60 -0.55 8.46 7.94 3d68B1 ARG 235 HA 0.17 0.17 0.48 -0.75 4.34 4.40 3d68B1 ARG 235 HB2 0.06 0.13 -0.15 -0.04 1.90 1.89 3d68B1 ARG 235 HB3 -0.02 -0.01 0.08 -0.04 1.80 1.81 3d68B1 ARG 235 HG2 0.15 -0.21 -0.45 -0.04 1.67 1.11 3d68B1 ARG 235 HG3 0.06 -0.04 -0.15 -0.04 1.67 1.49 3d68B1 ARG 235 HD2 0.03 0.06 -0.05 -0.04 3.22 3.23 3d68B1 ARG 235 HD3 0.11 0.09 -0.15 -0.04 3.22 3.23 3d68B1 ASN 236 H 0.23 0.20 -0.00 -0.55 8.53 8.40 3d68B1 ASN 236 HA 0.44 0.34 0.78 -0.75 4.76 5.56 3d68B1 ASN 236 HB2 0.07 0.14 -0.07 -0.04 2.88 2.98 3d68B1 ASN 236 HB3 -0.04 -0.03 0.15 -0.04 2.79 2.84 3d68B1 ASN 236 HD21 -0.15 -0.17 0.14 -0.04 7.03 6.81 3d68B1 ASN 236 HD22 0.10 0.65 0.18 -0.04 7.74 8.63 3d68B1 PHE 237 H 0.41 0.29 0.00 -0.55 8.34 8.49 3d68B1 PHE 237 HA -0.31 0.06 0.54 -0.75 4.62 4.15 3d68B1 PHE 237 HB2 0.03 0.02 -0.60 -0.04 3.15 2.55 3d68B1 PHE 237 HB3 -0.32 -0.02 -0.23 -0.04 3.06 2.45 3d68B1 PHE 237 HD2 -0.44 0.12 0.06 -0.04 7.28 6.98 3d68B1 PHE 237 HE2 -0.03 0.04 -0.06 -0.04 7.38 7.29 3d68B1 PHE 237 HZ 0.13 0.02 -0.02 -0.04 7.32 7.41 3d68B1 ALA 238 H -0.53 0.16 -0.02 -0.55 8.40 7.46 3d68B1 ALA 238 HA -0.09 0.17 0.44 -0.75 4.34 4.10 3d68B1 ALA 238 HB3 -0.10 0.03 0.05 -0.04 1.41 1.34 3d68B1 SER 239 H 0.24 0.29 0.09 -0.55 8.46 8.53 3d68B1 SER 239 HA 0.24 0.20 0.51 -0.75 4.49 4.69 3d68B1 SER 239 HB2 0.24 0.09 -0.02 -0.04 3.95 4.23 3d68B1 SER 239 HB3 0.05 -0.08 -0.15 -0.04 3.93 3.72 3d68B1 LYS 240 H -0.39 0.10 0.09 -0.55 8.42 7.67 3d68B1 LYS 240 HA -0.31 0.18 0.15 -0.75 4.32 3.59 3d68B1 LYS 240 HB2 -0.57 -0.01 0.12 -0.04 1.87 1.37 3d68B1 LYS 240 HB3 -1.51 -0.02 0.03 -0.04 1.79 0.25 3d68B1 LYS 240 HG2 -0.50 0.02 0.11 -0.04 1.46 1.05 3d68B1 LYS 240 HG3 -0.29 0.05 0.07 -0.04 1.46 1.25 3d68B1 LYS 240 HD2 -0.04 -0.04 0.02 -0.04 1.69 1.58 3d68B1 LYS 240 HD3 -0.09 0.03 0.02 -0.04 1.68 1.60 3d68B1 LYS 240 HE2 -0.05 -0.04 0.02 -0.04 2.99 2.87 3d68B1 LYS 240 HE3 0.05 0.01 0.02 -0.04 2.99 3.04 3d68B1 HIS 241 H -0.12 -0.09 -0.49 -0.55 8.41 7.16 3d68B1 HIS 241 HA -0.04 0.20 0.13 -0.75 4.63 4.17 3d68B1 HIS 241 HB2 -0.03 -0.06 0.04 -0.04 3.26 3.17 3d68B1 HIS 241 HB3 -0.02 -0.03 0.20 -0.04 3.20 3.31 3d68B1 HIS 241 HD2 -0.02 -0.03 0.09 -0.04 6.97 6.96 3d68B1 HIS 241 HE1 0.02 -0.08 -0.03 -0.04 7.75 7.61 3d68B1 TRP 242 H 0.21 0.40 0.02 -0.55 7.97 8.05 3d68B1 TRP 242 HA 0.03 -0.10 0.11 -0.75 4.62 3.91 3d68B1 TRP 242 HB2 -0.00 -0.09 0.15 -0.04 3.23 3.24 3d68B1 TRP 242 HB3 -0.01 0.03 0.06 -0.04 3.23 3.26 3d68B1 TRP 242 HD1 0.01 0.05 0.01 -0.04 7.22 7.25 3d68B1 TRP 242 HE1 -0.07 0.16 0.10 -0.04 10.20 10.35 3d68B1 TRP 242 HE3 -0.00 -0.03 -0.22 -0.04 7.59 7.29 3d68B1 TRP 242 HZ2 -0.14 0.07 -0.61 -0.04 7.44 6.71 3d68B1 TRP 242 HZ3 0.00 -0.00 -0.09 -0.04 7.13 7.00 3d68B1 TRP 242 HH2 -0.04 0.20 -0.36 -0.04 7.19 6.94 3d68B1 CYS 243 H -0.75 0.16 0.05 -0.55 8.50 7.40 3d68B1 CYS 243 HA -0.58 0.04 0.22 -0.75 4.58 3.51 3d68B1 CYS 243 HB2 -3.14 -0.03 -0.16 -0.04 2.97 -0.41 3d68B1 CYS 243 HB3 -0.95 0.07 0.02 -0.04 2.97 2.07 3d68B1 GLU 244 H -0.09 0.42 -0.33 -0.55 8.60 8.06 3d68B1 GLU 244 HA -0.07 0.16 0.86 -0.75 4.29 4.48 3d68B1 GLU 244 HB2 0.01 0.10 0.09 -0.04 2.09 2.25 3d68B1 GLU 244 HB3 -0.02 -0.22 0.21 -0.04 1.99 1.92 3d68B1 GLU 244 HG2 0.02 -0.04 -0.04 -0.04 2.34 2.24 3d68B1 GLU 244 HG3 0.03 0.19 -0.24 -0.04 2.34 2.28 3d68B1 GLU 245 H -0.04 0.09 0.11 -0.55 8.60 8.22 3d68B1 GLU 245 HA -0.03 -0.03 0.32 -0.75 4.29 3.79 3d68B1 GLU 245 HB2 -0.03 0.00 0.12 -0.04 2.09 2.14 3d68B1 GLU 245 HB3 -0.04 -0.01 0.15 -0.04 1.99 2.06 3d68B1 GLU 245 HG2 -0.01 -0.03 -0.17 -0.04 2.34 2.09 3d68B1 GLU 245 HG3 -0.01 0.04 -0.25 -0.04 2.34 2.08 3d68B1 GLY 246 H -0.02 0.04 0.17 -0.55 8.43 8.07 3d68B1 GLY 246 HA2 0.04 0.05 0.23 -0.51 4.01 3.82 3d68B1 GLY 246 HA3 0.05 0.06 0.34 -0.51 4.01 3.95 3d68B1 ALA 247 H -0.05 0.51 0.16 -0.55 8.40 8.47 3d68B1 ALA 247 HA -0.03 0.08 0.77 -0.75 4.34 4.41 3d68B1 ALA 247 HB3 -0.13 0.03 -0.04 -0.04 1.41 1.22 3d68B1 SER 248 H -0.04 0.56 0.20 -0.55 8.46 8.64 3d68B1 SER 248 HA -0.04 0.16 0.65 -0.75 4.49 4.51 3d68B1 SER 248 HB2 -0.01 0.01 -0.03 -0.04 3.95 3.88 3d68B1 SER 248 HB3 0.05 -0.01 -0.11 -0.04 3.93 3.81 3d68B1 SER 249 H -0.02 0.20 0.18 -0.55 8.46 8.27 3d68B1 SER 249 HA 0.00 0.16 0.74 -0.75 4.49 4.64 3d68B1 SER 249 HB2 0.03 0.02 0.18 -0.04 3.95 4.14 3d68B1 SER 249 HB3 -0.06 0.15 0.13 -0.04 3.93 4.11 3d68B1 SER 250 H 0.11 0.05 -0.39 -0.55 8.46 7.69 3d68B1 SER 250 HA 0.02 0.23 0.87 -0.75 4.49 4.86 3d68B1 SER 250 HB2 0.00 0.10 -0.05 -0.04 3.95 3.96 3d68B1 SER 250 HB3 0.00 -0.04 0.08 -0.04 3.93 3.94 3d68B1 SER 251 H -0.22 0.21 0.15 -0.55 8.46 8.06 3d68B1 SER 251 HA -1.65 0.07 0.08 -0.75 4.49 2.24 3d68B1 SER 251 HB2 -0.48 0.12 -0.00 -0.04 3.95 3.54 3d68B1 SER 251 HB3 -0.55 0.01 0.08 -0.04 3.93 3.44 3d68B1 CYS 252 H -0.11 -0.01 -0.39 -0.55 8.50 7.44 3d68B1 CYS 252 HA -0.05 0.20 0.64 -0.75 4.58 4.62 3d68B1 CYS 252 HB2 -0.05 -0.04 -0.03 -0.04 2.97 2.81 3d68B1 CYS 252 HB3 -0.02 0.07 0.09 -0.04 2.97 3.07 3d68B1 SER 253 H -0.05 0.49 -0.23 -0.55 8.46 8.12 3d68B1 SER 253 HA -0.03 0.10 0.56 -0.75 4.49 4.36 3d68B1 SER 253 HB2 -0.01 -0.01 0.05 -0.04 3.95 3.94 3d68B1 SER 253 HB3 0.05 0.12 -0.00 -0.04 3.93 4.06 3d68B1 GLU 254 H -0.05 0.19 0.15 -0.55 8.60 8.34 3d68B1 GLU 254 HA -0.14 0.16 0.60 -0.75 4.29 4.15 3d68B1 GLU 254 HB2 -0.07 0.05 0.06 -0.04 2.09 2.10 3d68B1 GLU 254 HB3 -0.14 -0.03 0.16 -0.04 1.99 1.95 3d68B1 GLU 254 HG2 -0.09 -0.01 0.11 -0.04 2.34 2.32 3d68B1 GLU 254 HG3 -0.05 0.13 0.14 -0.04 2.34 2.51 3d68B1 THR 255 H 0.00 0.01 -0.53 -0.55 8.28 7.22 3d68B1 THR 255 HA 0.03 0.20 0.78 -0.75 4.39 4.65 3d68B1 THR 255 HB 0.02 0.07 0.18 -0.04 4.32 4.55 3d68B1 THR 255 HG23 -0.01 0.02 -0.19 -0.04 1.22 1.00 3d68B1 TYR 256 H 0.14 0.29 -0.34 -0.55 8.29 7.83 3d68B1 TYR 256 HA -0.03 0.20 0.50 -0.75 4.56 4.48 3d68B1 TYR 256 HB2 -0.00 0.23 0.01 -0.04 3.06 3.26 3d68B1 TYR 256 HB3 0.02 -0.05 0.14 -0.04 2.98 3.05 3d68B1 TYR 256 HD2 0.04 0.10 -0.29 -0.04 7.15 6.96 3d68B1 TYR 256 HE2 0.11 0.09 -0.22 -0.04 6.85 6.79 3d68B1 CYS 257 H -0.31 0.49 0.24 -0.55 8.50 8.37 3d68B1 CYS 257 HA -0.10 0.05 0.22 -0.75 4.58 4.00 3d68B1 CYS 257 HB2 -0.70 0.08 0.09 -0.04 2.97 2.40 3d68B1 CYS 257 HB3 -0.42 -0.02 0.05 -0.04 2.97 2.53 3d68B1 GLY 258 H -1.51 -0.01 -0.33 -0.55 8.43 6.03 3d68B1 GLY 258 HA2 -0.42 -0.02 0.14 -0.51 4.01 3.20 3d68B1 GLY 258 HA3 -0.11 0.08 0.51 -0.51 4.01 3.98 3d68B1 LEU 259 H -0.18 0.07 0.04 -0.55 8.37 7.76 3d68B1 LEU 259 HA 0.03 0.06 0.30 -0.75 4.35 3.99 3d68B1 LEU 259 HB2 -0.58 -0.02 0.09 -0.04 1.64 1.09 3d68B1 LEU 259 HB3 -0.08 0.06 -0.06 -0.04 1.64 1.52 3d68B1 LEU 259 HG -0.58 -0.09 -0.00 -0.04 1.64 0.93 3d68B1 LEU 259 HD13 -0.99 0.01 -0.00 -0.04 0.93 -0.09 3d68B1 LEU 259 HD23 -0.11 0.00 -0.01 -0.04 0.89 0.74 3d68B1 TYR 260 H -0.36 0.15 -0.11 -0.55 8.29 7.42 3d68B1 TYR 260 HA -0.78 0.16 0.42 -0.75 4.56 3.60 3d68B1 TYR 260 HB2 -0.39 0.06 0.05 -0.04 3.06 2.73 3d68B1 TYR 260 HB3 -0.19 0.13 -0.08 -0.04 2.98 2.80 3d68B1 TYR 260 HD2 -0.19 0.20 -0.34 -0.04 7.15 6.78 3d68B1 TYR 260 HE2 -0.11 0.04 -0.13 -0.04 6.85 6.60 3d68B1 PRO 261 HA -0.56 0.18 0.42 -0.51 4.44 3.96 3d68B1 PRO 261 HB2 -0.39 0.02 -0.06 -0.04 2.28 1.82 3d68B1 PRO 261 HB3 -0.53 -0.01 -0.17 -0.04 2.02 1.28 3d68B1 PRO 261 HG2 -0.64 0.05 0.01 -0.04 2.03 1.40 3d68B1 PRO 261 HG3 -2.04 0.05 -0.01 -0.04 2.03 -0.00 3d68B1 PRO 261 HD2 -0.59 0.11 0.12 -0.04 3.68 3.29 3d68B1 PRO 261 HD3 -2.03 0.16 0.10 -0.04 3.65 1.84 3d68B1 GLU 262 H -0.28 0.83 0.35 -0.55 8.60 8.95 3d68B1 GLU 262 HA -0.29 -0.11 0.30 -0.75 4.29 3.44 3d68B1 GLU 262 HB2 -0.14 0.22 0.11 -0.04 2.09 2.23 3d68B1 GLU 262 HB3 -0.19 -0.07 0.15 -0.04 1.99 1.83 3d68B1 GLU 262 HG2 -0.47 -0.08 -0.05 -0.04 2.34 1.71 3d68B1 GLU 262 HG3 -0.33 -0.05 -0.20 -0.04 2.34 1.73 3d68B1 SER 263 H -0.31 0.41 -0.15 -0.55 8.46 7.87 3d68B1 SER 263 HA -0.37 0.18 0.43 -0.75 4.49 3.97 3d68B1 SER 263 HB2 -0.92 -0.04 0.10 -0.04 3.95 3.05 3d68B1 SER 263 HB3 -1.39 0.19 0.08 -0.04 3.93 2.76 3d68B1 GLU 264 H -0.13 0.03 -0.32 -0.55 8.60 7.63 3d68B1 GLU 264 HA 0.07 0.24 0.79 -0.75 4.29 4.63 3d68B1 GLU 264 HB2 -0.05 -0.09 0.11 -0.04 2.09 2.02 3d68B1 GLU 264 HB3 0.03 -0.09 0.09 -0.04 1.99 1.98 3d68B1 GLU 264 HG2 -0.03 0.06 -0.05 -0.04 2.34 2.28 3d68B1 GLU 264 HG3 0.04 0.00 -0.07 -0.04 2.34 2.27 3d68B1 PRO 265 HA 0.02 0.17 0.31 -0.51 4.44 4.43 3d68B1 PRO 265 HB2 0.07 0.21 0.02 -0.04 2.28 2.54 3d68B1 PRO 265 HB3 0.05 0.15 0.09 -0.04 2.02 2.27 3d68B1 PRO 265 HG2 0.19 -0.25 0.02 -0.04 2.03 1.95 3d68B1 PRO 265 HG3 0.17 0.17 0.04 -0.04 2.03 2.37 3d68B1 PRO 265 HD2 0.16 -0.07 0.29 -0.04 3.68 4.01 3d68B1 PRO 265 HD3 0.18 0.33 0.26 -0.04 3.65 4.38 3d68B1 GLU 266 H 0.05 -0.01 -0.24 -0.55 8.60 7.85 3d68B1 GLU 266 HA 0.04 0.19 0.33 -0.75 4.29 4.09 3d68B1 GLU 266 HB2 0.05 -0.07 0.05 -0.04 2.09 2.08 3d68B1 GLU 266 HB3 0.07 0.12 0.02 -0.04 1.99 2.17 3d68B1 GLU 266 HG2 0.11 0.12 0.12 -0.04 2.34 2.65 3d68B1 GLU 266 HG3 0.09 0.09 0.01 -0.04 2.34 2.49 3d68B1 VAL 267 H -0.09 0.19 -0.18 -0.55 8.24 7.60 3d68B1 VAL 267 HA -0.26 0.06 0.56 -0.75 4.13 3.73 3d68B1 VAL 267 HB -0.30 0.01 0.11 -0.04 2.12 1.90 3d68B1 VAL 267 HG13 -1.12 0.02 -0.19 -0.04 0.97 -0.35 3d68B1 VAL 267 HG23 -0.31 0.00 0.02 -0.04 0.95 0.63 3d68B1 LYS 268 H -0.13 0.49 -0.05 -0.55 8.42 8.17 3d68B1 LYS 268 HA -0.15 0.03 0.48 -0.75 4.32 3.92 3d68B1 LYS 268 HB2 -0.07 0.16 0.07 -0.04 1.87 1.99 3d68B1 LYS 268 HB3 -0.03 0.11 0.06 -0.04 1.79 1.89 3d68B1 LYS 268 HG2 -0.01 0.02 0.00 -0.04 1.46 1.42 3d68B1 LYS 268 HG3 -0.02 -0.01 -0.06 -0.04 1.46 1.33 3d68B1 LYS 268 HD2 -0.05 -0.06 0.08 -0.04 1.69 1.61 3d68B1 LYS 268 HD3 -0.09 -0.03 0.11 -0.04 1.68 1.63 3d68B1 LYS 268 HE2 -0.01 0.01 0.00 -0.04 2.99 2.96 3d68B1 LYS 268 HE3 -0.02 -0.02 0.00 -0.04 2.99 2.91 3d68B1 ALA 269 H -0.03 0.24 -0.47 -0.55 8.40 7.59 3d68B1 ALA 269 HA 0.02 0.14 0.38 -0.75 4.34 4.12 3d68B1 ALA 269 HB3 0.02 0.05 0.05 -0.04 1.41 1.48 3d68B1 VAL 270 H 0.04 0.39 -0.02 -0.55 8.24 8.10 3d68B1 VAL 270 HA 0.14 0.05 0.23 -0.75 4.13 3.80 3d68B1 VAL 270 HB 0.13 -0.01 0.18 -0.04 2.12 2.38 3d68B1 VAL 270 HG13 0.25 -0.01 -0.15 -0.04 0.97 1.01 3d68B1 VAL 270 HG23 0.34 0.02 0.04 -0.04 0.95 1.31 3d68B1 ALA 271 H -0.10 0.69 -0.16 -0.55 8.40 8.29 3d68B1 ALA 271 HA 0.11 -0.05 0.37 -0.75 4.34 4.02 3d68B1 ALA 271 HB3 -0.41 -0.01 0.07 -0.04 1.41 1.02 3d68B1 SER 272 H 0.01 0.73 -0.05 -0.55 8.46 8.61 3d68B1 SER 272 HA 0.05 -0.05 0.45 -0.75 4.49 4.19 3d68B1 SER 272 HB2 0.05 0.13 0.21 -0.04 3.95 4.30 3d68B1 SER 272 HB3 0.04 -0.06 0.07 -0.04 3.93 3.93 3d68B1 PHE 273 H 0.18 0.66 -0.10 -0.55 8.34 8.53 3d68B1 PHE 273 HA -0.02 0.03 0.39 -0.75 4.62 4.26 3d68B1 PHE 273 HB2 0.03 0.01 0.05 -0.04 3.15 3.20 3d68B1 PHE 273 HB3 -0.08 0.08 0.07 -0.04 3.06 3.09 3d68B1 PHE 273 HD2 -0.12 0.01 -0.19 -0.04 7.28 6.93 3d68B1 PHE 273 HE2 -0.11 -0.01 -0.12 -0.04 7.38 7.10 3d68B1 PHE 273 HZ -0.96 0.02 -0.12 -0.04 7.32 6.21 3d68B1 LEU 274 H 0.08 0.52 -0.09 -0.55 8.37 8.33 3d68B1 LEU 274 HA -0.17 0.06 0.52 -0.75 4.35 4.00 3d68B1 LEU 274 HB2 0.17 0.06 0.11 -0.04 1.64 1.94 3d68B1 LEU 274 HB3 -0.07 -0.02 -0.02 -0.04 1.64 1.49 3d68B1 LEU 274 HG -0.52 0.10 -0.01 -0.04 1.64 1.17 3d68B1 LEU 274 HD13 -0.11 -0.05 -0.11 -0.04 0.93 0.62 3d68B1 LEU 274 HD23 -0.69 -0.01 -0.07 -0.04 0.89 0.08 3d68B1 ARG 275 H 0.10 0.63 -0.01 -0.55 8.46 8.63 3d68B1 ARG 275 HA -0.03 0.05 0.55 -0.75 4.34 4.16 3d68B1 ARG 275 HB2 0.06 0.10 0.19 -0.04 1.90 2.21 3d68B1 ARG 275 HB3 0.03 -0.02 -0.01 -0.04 1.80 1.75 3d68B1 ARG 275 HG2 0.11 -0.01 0.04 -0.04 1.67 1.78 3d68B1 ARG 275 HG3 0.35 0.04 0.03 -0.04 1.67 2.04 3d68B1 ARG 275 HD2 0.07 0.01 -0.01 -0.04 3.22 3.25 3d68B1 ARG 275 HD3 0.19 -0.05 -0.02 -0.04 3.22 3.30 3d68B1 ARG 276 H -0.07 0.62 -0.10 -0.55 8.46 8.35 3d68B1 ARG 276 HA -0.08 0.00 0.51 -0.75 4.34 4.02 3d68B1 ARG 276 HB2 -0.06 0.00 0.14 -0.04 1.90 1.94 3d68B1 ARG 276 HB3 -0.22 0.15 0.11 -0.04 1.80 1.80 3d68B1 ARG 276 HG2 -0.14 -0.00 0.04 -0.04 1.67 1.53 3d68B1 ARG 276 HG3 -0.06 -0.06 0.09 -0.04 1.67 1.61 3d68B1 ARG 276 HD2 -0.08 0.01 -0.02 -0.04 3.22 3.08 3d68B1 ARG 276 HD3 -0.02 -0.04 0.00 -0.04 3.22 3.12 3d68B1 ASN 277 H -0.20 0.32 -0.73 -0.55 8.53 7.37 3d68B1 ASN 277 HA -0.15 0.13 0.83 -0.75 4.76 4.82 3d68B1 ASN 277 HB2 -0.53 0.12 0.07 -0.04 2.88 2.49 3d68B1 ASN 277 HB3 -0.22 -0.13 0.15 -0.04 2.79 2.55 3d68B1 ASN 277 HD21 -0.97 -0.09 -0.09 -0.04 7.03 5.84 3d68B1 ASN 277 HD22 -1.69 0.50 -0.01 -0.04 7.74 6.50 3d68B1 ILE 278 H -0.09 0.34 -0.08 -0.55 8.25 7.86 3d68B1 ILE 278 HA -0.07 0.02 0.18 -0.75 4.18 3.56 3d68B1 ILE 278 HB -0.09 0.09 0.25 -0.04 1.89 2.09 3d68B1 ILE 278 HG12 -0.14 0.02 0.03 -0.04 1.49 1.36 3d68B1 ILE 278 HG13 -0.11 0.06 0.08 -0.04 1.21 1.19 3d68B1 ILE 278 HG23 -0.07 -0.01 -0.05 -0.04 0.93 0.76 3d68B1 ILE 278 HD13 -0.21 -0.04 -0.09 -0.04 0.88 0.49 3d68B1 ASN 279 H -0.04 0.02 -0.36 -0.55 8.53 7.60 3d68B1 ASN 279 HA -0.03 0.15 0.45 -0.75 4.76 4.58 3d68B1 ASN 279 HB2 -0.02 -0.01 0.04 -0.04 2.88 2.85 3d68B1 ASN 279 HB3 -0.02 0.01 0.07 -0.04 2.79 2.81 3d68B1 ASN 279 HD21 -0.03 -0.02 -0.01 -0.04 7.03 6.93 3d68B1 ASN 279 HD22 -0.02 -0.00 -0.00 -0.04 7.74 7.67 3d68B1 GLN 280 H 0.00 0.10 -0.12 -0.55 8.47 7.91 3d68B1 GLN 280 HA 0.03 0.14 0.60 -0.75 4.36 4.37 3d68B1 GLN 280 HB2 0.09 0.02 0.09 -0.04 2.15 2.31 3d68B1 GLN 280 HB3 0.10 -0.00 0.07 -0.04 2.02 2.14 3d68B1 GLN 280 HG2 0.06 0.04 0.01 -0.04 2.40 2.47 3d68B1 GLN 280 HG3 0.03 0.04 -0.09 -0.04 2.39 2.32 3d68B1 GLN 280 HE21 -0.01 -0.02 0.01 -0.04 6.97 6.90 3d68B1 GLN 280 HE22 0.02 0.04 0.04 -0.04 7.69 7.75 3d68B1 ILE 281 H 0.05 0.44 0.04 -0.55 8.25 8.23 3d68B1 ILE 281 HA 0.17 0.07 0.65 -0.75 4.18 4.31 3d68B1 ILE 281 HB 0.04 0.07 0.03 -0.04 1.89 1.99 3d68B1 ILE 281 HG12 0.13 -0.07 -0.06 -0.04 1.49 1.45 3d68B1 ILE 281 HG13 0.37 -0.06 -0.06 -0.04 1.21 1.41 3d68B1 ILE 281 HG23 0.12 -0.02 -0.23 -0.04 0.93 0.77 3d68B1 ILE 281 HD13 0.20 0.03 -0.08 -0.04 0.88 0.99 3d68B1 LYS 282 H 0.10 0.52 0.45 -0.55 8.42 8.94 3d68B1 LYS 282 HA 0.08 0.20 0.88 -0.75 4.32 4.74 3d68B1 LYS 282 HB2 0.05 0.02 0.08 -0.04 1.87 1.99 3d68B1 LYS 282 HB3 0.12 -0.07 0.10 -0.04 1.79 1.90 3d68B1 LYS 282 HG2 0.04 0.18 -0.06 -0.04 1.46 1.57 3d68B1 LYS 282 HG3 0.03 -0.02 0.01 -0.04 1.46 1.43 3d68B1 LYS 282 HD2 0.06 -0.12 0.06 -0.04 1.69 1.65 3d68B1 LYS 282 HD3 0.04 0.25 -0.21 -0.04 1.68 1.71 3d68B1 LYS 282 HE2 0.02 0.22 0.03 -0.04 2.99 3.21 3d68B1 LYS 282 HE3 0.02 -0.09 0.02 -0.04 2.99 2.90 3d68B1 ALA 283 H 0.18 0.18 0.32 -0.55 8.40 8.53 3d68B1 ALA 283 HA 0.27 0.28 0.75 -0.75 4.34 4.89 3d68B1 ALA 283 HB3 0.21 0.00 -0.01 -0.04 1.41 1.58 3d68B1 TYR 284 H 0.35 0.75 0.42 -0.55 8.29 9.26 3d68B1 TYR 284 HA 0.41 0.19 0.99 -0.75 4.56 5.40 3d68B1 TYR 284 HB2 0.13 0.07 -0.11 -0.04 3.06 3.10 3d68B1 TYR 284 HB3 0.13 -0.00 0.04 -0.04 2.98 3.11 3d68B1 TYR 284 HD2 0.04 0.01 -0.14 -0.04 7.15 7.02 3d68B1 TYR 284 HE2 0.19 -0.06 -0.14 -0.04 6.85 6.80 3d68B1 ILE 285 H -0.03 0.66 0.31 -0.55 8.25 8.65 3d68B1 ILE 285 HA 0.14 0.33 1.11 -0.75 4.18 5.01 3d68B1 ILE 285 HB 0.02 0.02 0.16 -0.04 1.89 2.05 3d68B1 ILE 285 HG12 0.27 0.03 -0.17 -0.04 1.49 1.58 3d68B1 ILE 285 HG13 0.21 -0.07 -0.49 -0.04 1.21 0.82 3d68B1 ILE 285 HG23 0.03 -0.02 -0.17 -0.04 0.93 0.74 3d68B1 ILE 285 HD13 0.09 0.00 -0.14 -0.04 0.88 0.79 3d68B1 SER 286 H 0.08 0.55 0.40 -0.55 8.46 8.95 3d68B1 SER 286 HA -0.02 0.18 1.06 -0.75 4.49 4.95 3d68B1 SER 286 HB2 0.18 -0.05 0.04 -0.04 3.95 4.07 3d68B1 SER 286 HB3 0.31 -0.04 0.19 -0.04 3.93 4.35 3d68B1 MET 287 H -0.04 0.54 0.39 -0.55 8.47 8.82 3d68B1 MET 287 HA 0.05 0.18 0.76 -0.75 4.52 4.76 3d68B1 MET 287 HB2 -0.01 -0.07 0.29 -0.04 2.15 2.33 3d68B1 MET 287 HB3 -0.02 0.00 0.10 -0.04 2.03 2.07 3d68B1 MET 287 HG2 -0.02 0.10 -0.01 -0.04 2.63 2.66 3d68B1 MET 287 HG3 0.08 0.00 -0.04 -0.04 2.56 2.56 3d68B1 MET 287 HE3 -0.60 0.00 -0.00 -0.04 2.10 1.46 3d68B1 HIS 288 H 0.15 0.51 0.47 -0.55 8.41 9.00 3d68B1 HIS 288 HA 0.14 0.04 0.94 -0.75 4.63 4.99 3d68B1 HIS 288 HB2 0.12 0.13 -0.06 -0.04 3.26 3.40 3d68B1 HIS 288 HB3 0.16 0.05 0.07 -0.04 3.20 3.44 3d68B1 HIS 288 HD2 0.10 0.18 -0.57 -0.04 6.97 6.64 3d68B1 HIS 288 HE1 -0.20 -0.08 -0.07 -0.04 7.75 7.35 3d68B1 SER 289 H 0.31 0.26 0.25 -0.55 8.46 8.75 3d68B1 SER 289 HA 0.19 0.07 0.24 -0.75 4.49 4.24 3d68B1 SER 289 HB2 0.25 0.20 0.02 -0.04 3.95 4.37 3d68B1 SER 289 HB3 0.20 -0.03 -0.13 -0.04 3.93 3.93 3d68B1 TYR 290 H -0.28 0.10 0.03 -0.55 8.29 7.58 3d68B1 TYR 290 HA 0.04 0.13 0.22 -0.75 4.56 4.19 3d68B1 TYR 290 HB2 -0.07 0.32 0.07 -0.04 3.06 3.34 3d68B1 TYR 290 HB3 -0.06 -0.03 -0.04 -0.04 2.98 2.81 3d68B1 TYR 290 HD2 -0.50 0.08 -0.26 -0.04 7.15 6.43 3d68B1 TYR 290 HE2 -0.67 0.06 -0.24 -0.04 6.85 5.95 3d68B1 SER 291 H 0.13 0.53 0.16 -0.55 8.46 8.73 3d68B1 SER 291 HA 0.04 -0.06 0.33 -0.75 4.49 4.05 3d68B1 SER 291 HB2 0.16 -0.02 0.12 -0.04 3.95 4.17 3d68B1 SER 291 HB3 -0.03 -0.00 0.07 -0.04 3.93 3.93 3d68B1 GLN 292 H -0.18 0.35 -0.13 -0.55 8.47 7.96 3d68B1 GLN 292 HA -0.94 0.16 0.42 -0.75 4.36 3.24 3d68B1 GLN 292 HB2 -0.48 0.22 -0.07 -0.04 2.15 1.78 3d68B1 GLN 292 HB3 -1.35 -0.03 0.08 -0.04 2.02 0.68 3d68B1 GLN 292 HG2 -0.61 -0.05 -0.23 -0.04 2.40 1.48 3d68B1 GLN 292 HG3 -0.28 -0.05 -0.42 -0.04 2.39 1.59 3d68B1 GLN 292 HE21 -0.09 -0.16 -0.02 -0.04 6.97 6.65 3d68B1 GLN 292 HE22 -0.31 0.40 -0.06 -0.04 7.69 7.69 3d68B1 HIS 293 H -0.01 0.30 0.21 -0.55 8.41 8.37 3d68B1 HIS 293 HA 0.06 0.34 0.98 -0.75 4.63 5.26 3d68B1 HIS 293 HB2 0.00 -0.14 -0.09 -0.04 3.26 2.99 3d68B1 HIS 293 HB3 0.02 -0.04 -0.13 -0.04 3.20 3.00 3d68B1 HIS 293 HD2 -0.02 -0.04 -0.17 -0.04 6.97 6.70 3d68B1 HIS 293 HE1 -0.04 -0.02 -0.06 -0.04 7.75 7.59 3d68B1 ILE 294 H 0.27 0.64 0.33 -0.55 8.25 8.94 3d68B1 ILE 294 HA 0.18 0.16 0.86 -0.75 4.18 4.63 3d68B1 ILE 294 HB 0.11 -0.02 0.19 -0.04 1.89 2.13 3d68B1 ILE 294 HG12 0.12 -0.03 -0.08 -0.04 1.49 1.45 3d68B1 ILE 294 HG13 0.01 0.01 -0.12 -0.04 1.21 1.07 3d68B1 ILE 294 HG23 0.23 0.03 -0.32 -0.04 0.93 0.83 3d68B1 ILE 294 HD13 -0.12 -0.01 -0.10 -0.04 0.88 0.62 3d68B1 VAL 295 H 0.20 0.69 0.42 -0.55 8.24 9.00 3d68B1 VAL 295 HA -0.07 0.28 0.75 -0.75 4.13 4.33 3d68B1 VAL 295 HB 0.02 0.02 -0.02 -0.04 2.12 2.10 3d68B1 VAL 295 HG13 -0.11 -0.07 -0.14 -0.04 0.97 0.61 3d68B1 VAL 295 HG23 -0.16 0.04 -0.22 -0.04 0.95 0.57 3d68B1 PHE 296 H -0.58 0.37 0.38 -0.55 8.34 7.96 3d68B1 PHE 296 HA -0.06 0.12 0.86 -0.75 4.62 4.78 3d68B1 PHE 296 HB2 -0.34 0.10 0.21 -0.04 3.15 3.08 3d68B1 PHE 296 HB3 0.01 0.09 -0.03 -0.04 3.06 3.09 3d68B1 PHE 296 HD2 0.04 0.08 -0.28 -0.04 7.28 7.07 3d68B1 PHE 296 HE2 0.05 0.00 -0.12 -0.04 7.38 7.27 3d68B1 PHE 296 HZ -0.15 0.00 -0.12 -0.04 7.32 7.01 3d68B1 PRO 297 HA -0.16 -0.13 0.34 -0.51 4.44 3.98 3d68B1 PRO 297 HB2 -1.03 0.08 -0.07 -0.04 2.28 1.22 3d68B1 PRO 297 HB3 -0.70 -0.13 -0.04 -0.04 2.02 1.11 3d68B1 PRO 297 HG2 -0.38 0.21 0.05 -0.04 2.03 1.86 3d68B1 PRO 297 HG3 -0.14 -0.12 -0.20 -0.04 2.03 1.52 3d68B1 PRO 297 HD2 -0.26 0.24 0.28 -0.04 3.68 3.89 3d68B1 PRO 297 HD3 -0.09 0.21 0.15 -0.04 3.65 3.88 3d68B1 TYR 298 H -0.26 0.06 0.16 -0.55 8.29 7.70 3d68B1 TYR 298 HA -0.39 -0.27 0.53 -0.75 4.56 3.67 3d68B1 TYR 298 HB2 -0.19 0.22 0.28 -0.04 3.06 3.34 3d68B1 TYR 298 HB3 -0.36 0.02 0.10 -0.04 2.98 2.69 3d68B1 TYR 298 HD2 -0.32 0.00 -0.08 -0.04 7.15 6.71 3d68B1 TYR 298 HE2 0.11 0.06 -0.01 -0.04 6.85 6.97 3d68B1 SER 299 H -0.02 0.00 0.17 -0.55 8.46 8.07 3d68B1 SER 299 HA -0.08 0.17 0.52 -0.75 4.49 4.35 3d68B1 SER 299 HB2 0.02 0.04 -0.01 -0.04 3.95 3.97 3d68B1 SER 299 HB3 -0.09 0.23 0.03 -0.04 3.93 4.06 3d68B1 TYR 300 H -0.06 -0.08 0.11 -0.55 8.29 7.71 3d68B1 TYR 300 HA 0.04 0.18 0.48 -0.75 4.56 4.51 3d68B1 TYR 300 HB2 0.13 0.10 0.00 -0.04 3.06 3.25 3d68B1 TYR 300 HB3 0.10 -0.17 0.05 -0.04 2.98 2.92 3d68B1 TYR 300 HD2 0.12 -0.00 -0.29 -0.04 7.15 6.93 3d68B1 TYR 300 HE2 -0.07 0.10 -0.05 -0.04 6.85 6.79 3d68B1 THR 301 H -0.14 0.10 -0.31 -0.55 8.28 7.38 3d68B1 THR 301 HA 0.02 0.20 0.65 -0.75 4.39 4.50 3d68B1 THR 301 HB 0.18 0.10 -0.14 -0.04 4.32 4.42 3d68B1 THR 301 HG23 -0.50 0.02 -0.13 -0.04 1.22 0.57 3d68B1 ARG 302 H -0.02 0.14 0.06 -0.55 8.46 8.09 3d68B1 ARG 302 HA -0.02 0.11 0.56 -0.75 4.34 4.24 3d68B1 ARG 302 HB2 -0.02 -0.03 0.04 -0.04 1.90 1.85 3d68B1 ARG 302 HB3 -0.02 0.04 -0.02 -0.04 1.80 1.75 3d68B1 ARG 302 HG2 -0.02 0.00 -0.16 -0.04 1.67 1.45 3d68B1 ARG 302 HG3 -0.02 -0.01 -0.03 -0.04 1.67 1.57 3d68B1 ARG 302 HD2 -0.02 -0.00 -0.05 -0.04 3.22 3.11 3d68B1 ARG 302 HD3 -0.02 0.02 -0.07 -0.04 3.22 3.11 3d68B1 SER 303 H -0.00 -0.03 -0.07 -0.55 8.46 7.81 3d68B1 SER 303 HA -0.01 0.07 0.53 -0.75 4.49 4.33 3d68B1 SER 303 HB2 0.06 0.09 -0.12 -0.04 3.95 3.94 3d68B1 SER 303 HB3 0.02 0.03 0.09 -0.04 3.93 4.04 3d68B1 LYS 304 H -0.02 0.08 0.16 -0.55 8.42 8.09 3d68B1 LYS 304 HA -0.03 0.09 0.51 -0.75 4.32 4.15 3d68B1 LYS 304 HB2 -0.11 -0.01 0.13 -0.04 1.87 1.84 3d68B1 LYS 304 HB3 -0.24 0.01 0.08 -0.04 1.79 1.59 3d68B1 LYS 304 HG2 -0.69 -0.00 0.06 -0.04 1.46 0.79 3d68B1 LYS 304 HG3 -0.21 0.02 0.08 -0.04 1.46 1.31 3d68B1 LYS 304 HD2 -0.18 -0.00 0.04 -0.04 1.69 1.51 3d68B1 LYS 304 HD3 -0.54 -0.02 0.02 -0.04 1.68 1.09 3d68B1 LYS 304 HE2 -0.34 -0.01 0.02 -0.04 2.99 2.63 3d68B1 LYS 304 HE3 -0.14 0.02 0.02 -0.04 2.99 2.85 3d68B1 SER 305 H -0.05 0.19 0.23 -0.55 8.46 8.29 3d68B1 SER 305 HA -0.00 0.13 0.56 -0.75 4.49 4.41 3d68B1 SER 305 HB2 -0.52 -0.02 0.11 -0.04 3.95 3.47 3d68B1 SER 305 HB3 -0.89 0.11 0.05 -0.04 3.93 3.16 3d68B1 LYS 306 H 0.14 0.18 0.17 -0.55 8.42 8.36 3d68B1 LYS 306 HA 0.07 0.15 0.47 -0.75 4.32 4.25 3d68B1 LYS 306 HB2 0.08 0.04 0.13 -0.04 1.87 2.07 3d68B1 LYS 306 HB3 0.08 0.01 0.13 -0.04 1.79 1.96 3d68B1 LYS 306 HG2 0.02 0.02 -0.12 -0.04 1.46 1.33 3d68B1 LYS 306 HG3 0.03 -0.01 0.11 -0.04 1.46 1.56 3d68B1 LYS 306 HD2 0.03 -0.01 0.04 -0.04 1.69 1.71 3d68B1 LYS 306 HD3 0.00 0.04 0.01 -0.04 1.68 1.70 3d68B1 LYS 306 HE2 0.00 0.03 0.01 -0.04 2.99 2.99 3d68B1 LYS 306 HE3 0.02 -0.02 0.03 -0.04 2.99 2.98 3d68B1 ASP 307 H 0.07 0.05 -0.18 -0.55 8.40 7.79 3d68B1 ASP 307 HA -0.00 0.23 0.81 -0.75 4.63 4.92 3d68B1 ASP 307 HB2 -0.00 0.05 0.05 -0.04 2.71 2.77 3d68B1 ASP 307 HB3 -0.08 -0.01 0.15 -0.04 2.70 2.71 3d68B1 HIS 308 H 0.07 0.40 -0.54 -0.55 8.41 7.80 3d68B1 HIS 308 HA -0.09 0.03 0.32 -0.75 4.63 4.14 3d68B1 HIS 308 HB2 0.01 0.07 0.10 -0.04 3.26 3.40 3d68B1 HIS 308 HB3 0.01 0.01 0.04 -0.04 3.20 3.22 3d68B1 HIS 308 HD2 0.06 0.02 -0.15 -0.04 6.97 6.86 3d68B1 HIS 308 HE1 0.14 -0.08 0.06 -0.04 7.75 7.83 3d68B1 GLU 309 H 0.08 0.18 -0.26 -0.55 8.60 8.05 3d68B1 GLU 309 HA -0.02 0.05 0.30 -0.75 4.29 3.87 3d68B1 GLU 309 HB2 0.03 0.01 0.09 -0.04 2.09 2.18 3d68B1 GLU 309 HB3 0.02 0.06 -0.06 -0.04 1.99 1.97 3d68B1 GLU 309 HG2 0.07 0.01 0.03 -0.04 2.34 2.42 3d68B1 GLU 309 HG3 0.11 -0.02 0.03 -0.04 2.34 2.42 3d68B1 GLU 310 H -0.05 0.14 -0.14 -0.55 8.60 8.00 3d68B1 GLU 310 HA -0.03 0.05 0.41 -0.75 4.29 3.96 3d68B1 GLU 310 HB2 0.03 -0.01 0.10 -0.04 2.09 2.17 3d68B1 GLU 310 HB3 -0.02 0.07 0.10 -0.04 1.99 2.09 3d68B1 GLU 310 HG2 0.14 -0.03 -0.13 -0.04 2.34 2.27 3d68B1 GLU 310 HG3 0.16 -0.00 0.03 -0.04 2.34 2.48 3d68B1 LEU 311 H -0.27 0.69 -0.10 -0.55 8.37 8.14 3d68B1 LEU 311 HA -0.22 0.02 0.33 -0.75 4.35 3.72 3d68B1 LEU 311 HB2 -0.93 0.01 0.02 -0.04 1.64 0.70 3d68B1 LEU 311 HB3 -1.38 -0.04 0.02 -0.04 1.64 0.19 3d68B1 LEU 311 HG -0.28 0.05 -0.01 -0.04 1.64 1.35 3d68B1 LEU 311 HD13 -0.37 -0.01 -0.04 -0.04 0.93 0.47 3d68B1 LEU 311 HD23 -0.38 0.07 0.03 -0.04 0.89 0.57 3d68B1 SER 312 H -0.46 0.55 -0.25 -0.55 8.46 7.76 3d68B1 SER 312 HA 0.02 -0.02 0.38 -0.75 4.49 4.11 3d68B1 SER 312 HB2 -0.07 0.18 0.15 -0.04 3.95 4.17 3d68B1 SER 312 HB3 0.15 -0.03 -0.05 -0.04 3.93 3.96 3d68B1 LEU 313 H -0.12 0.46 -0.02 -0.55 8.37 8.14 3d68B1 LEU 313 HA -0.09 -0.01 0.34 -0.75 4.35 3.83 3d68B1 LEU 313 HB2 -0.05 0.07 0.18 -0.04 1.64 1.80 3d68B1 LEU 313 HB3 -0.07 0.06 0.06 -0.04 1.64 1.64 3d68B1 LEU 313 HG -0.02 -0.03 0.05 -0.04 1.64 1.60 3d68B1 LEU 313 HD13 0.03 -0.00 -0.01 -0.04 0.93 0.90 3d68B1 LEU 313 HD23 -0.03 -0.01 -0.03 -0.04 0.89 0.79 3d68B1 VAL 314 H -0.18 0.58 -0.25 -0.55 8.24 7.84 3d68B1 VAL 314 HA -0.29 0.04 0.32 -0.75 4.13 3.44 3d68B1 VAL 314 HB 0.00 0.06 0.09 -0.04 2.12 2.24 3d68B1 VAL 314 HG13 -0.25 -0.01 -0.15 -0.04 0.97 0.52 3d68B1 VAL 314 HG23 -0.67 0.03 -0.04 -0.04 0.95 0.24 3d68B1 ALA 315 H -0.14 0.70 -0.02 -0.55 8.40 8.39 3d68B1 ALA 315 HA -0.26 -0.05 0.25 -0.75 4.34 3.52 3d68B1 ALA 315 HB3 0.12 0.01 0.03 -0.04 1.41 1.53 3d68B1 SER 316 H -0.47 0.85 -0.22 -0.55 8.46 8.07 3d68B1 SER 316 HA -0.86 -0.00 0.36 -0.75 4.49 3.23 3d68B1 SER 316 HB2 -0.18 -0.06 0.04 -0.04 3.95 3.71 3d68B1 SER 316 HB3 -0.60 0.03 0.03 -0.04 3.93 3.34 3d68B1 GLU 317 H -0.21 0.62 -0.10 -0.55 8.60 8.36 3d68B1 GLU 317 HA -0.09 -0.02 0.51 -0.75 4.29 3.94 3d68B1 GLU 317 HB2 -0.14 0.23 0.21 -0.04 2.09 2.35 3d68B1 GLU 317 HB3 -0.07 -0.06 -0.04 -0.04 1.99 1.77 3d68B1 GLU 317 HG2 -0.04 -0.06 0.04 -0.04 2.34 2.24 3d68B1 GLU 317 HG3 -0.06 0.01 0.04 -0.04 2.34 2.29 3d68B1 ALA 318 H -0.20 0.52 -0.24 -0.55 8.40 7.93 3d68B1 ALA 318 HA -0.12 0.06 0.63 -0.75 4.34 4.16 3d68B1 ALA 318 HB3 -0.21 0.00 0.02 -0.04 1.41 1.18 3d68B1 VAL 319 H -0.15 0.56 -0.09 -0.55 8.24 8.01 3d68B1 VAL 319 HA -0.12 -0.01 0.42 -0.75 4.13 3.66 3d68B1 VAL 319 HB -0.02 0.14 0.16 -0.04 2.12 2.36 3d68B1 VAL 319 HG13 0.12 -0.01 -0.10 -0.04 0.97 0.94 3d68B1 VAL 319 HG23 0.15 -0.01 -0.16 -0.04 0.95 0.89 3d68B1 ARG 320 H -0.07 0.52 -0.20 -0.55 8.46 8.16 3d68B1 ARG 320 HA -0.01 0.04 0.47 -0.75 4.34 4.08 3d68B1 ARG 320 HB2 -0.03 0.07 0.11 -0.04 1.90 2.02 3d68B1 ARG 320 HB3 -0.04 0.10 0.10 -0.04 1.80 1.92 3d68B1 ARG 320 HG2 -0.02 -0.02 -0.20 -0.04 1.67 1.39 3d68B1 ARG 320 HG3 -0.01 -0.02 0.02 -0.04 1.67 1.62 3d68B1 ARG 320 HD2 -0.02 -0.01 -0.06 -0.04 3.22 3.09 3d68B1 ARG 320 HD3 -0.01 -0.03 -0.03 -0.04 3.22 3.12 3d68B1 ALA 321 H -0.06 0.50 -0.19 -0.55 8.40 8.10 3d68B1 ALA 321 HA -0.03 -0.02 0.40 -0.75 4.34 3.94 3d68B1 ALA 321 HB3 -0.05 0.04 0.01 -0.04 1.41 1.37 3d68B1 ILE 322 H -0.11 0.37 -0.56 -0.55 8.25 7.41 3d68B1 ILE 322 HA -0.10 -0.03 0.51 -0.75 4.18 3.81 3d68B1 ILE 322 HB -0.22 0.18 0.13 -0.04 1.89 1.94 3d68B1 ILE 322 HG12 -0.29 -0.02 -0.12 -0.04 1.49 1.02 3d68B1 ILE 322 HG13 -0.23 0.16 -0.01 -0.04 1.21 1.08 3d68B1 ILE 322 HG23 -0.26 -0.02 -0.23 -0.04 0.93 0.38 3d68B1 ILE 322 HD13 -0.86 -0.05 -0.15 -0.04 0.88 -0.22 3d68B1 GLU 323 H -0.03 0.63 0.12 -0.55 8.60 8.77 3d68B1 GLU 323 HA 0.01 0.15 0.45 -0.75 4.29 4.14 3d68B1 GLU 323 HB2 0.00 0.01 0.19 -0.04 2.09 2.25 3d68B1 GLU 323 HB3 0.01 -0.06 -0.03 -0.04 1.99 1.87 3d68B1 GLU 323 HG2 0.03 -0.06 0.10 -0.04 2.34 2.37 3d68B1 GLU 323 HG3 0.04 0.19 0.20 -0.04 2.34 2.73 3d68B1 LYS 324 H -0.02 0.37 -0.54 -0.55 8.42 7.67 3d68B1 LYS 324 HA 0.00 0.02 0.41 -0.75 4.32 3.99 3d68B1 LYS 324 HB2 -0.01 0.16 0.12 -0.04 1.87 2.09 3d68B1 LYS 324 HB3 -0.00 -0.03 -0.04 -0.04 1.79 1.68 3d68B1 LYS 324 HG2 -0.00 -0.04 -0.01 -0.04 1.46 1.37 3d68B1 LYS 324 HG3 -0.01 -0.01 -0.04 -0.04 1.46 1.37 3d68B1 LYS 324 HD2 -0.01 0.02 -0.03 -0.04 1.69 1.62 3d68B1 LYS 324 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.59 3d68B1 LYS 324 HE2 -0.01 -0.03 -0.03 -0.04 2.99 2.88 3d68B1 LYS 324 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 3d68B1 ILE 325 H -0.01 0.36 -0.01 -0.55 8.25 8.04 3d68B1 ILE 325 HA 0.01 -0.02 0.25 -0.75 4.18 3.66 3d68B1 ILE 325 HB -0.00 0.17 0.19 -0.04 1.89 2.21 3d68B1 ILE 325 HG12 0.03 -0.05 0.00 -0.04 1.49 1.43 3d68B1 ILE 325 HG13 0.03 -0.03 0.03 -0.04 1.21 1.19 3d68B1 ILE 325 HG23 -0.02 -0.01 -0.20 -0.04 0.93 0.66 3d68B1 ILE 325 HD13 0.07 0.03 -0.04 -0.04 0.88 0.89 3d68B1 SER 326 H -0.00 0.54 -0.36 -0.55 8.46 8.08 3d68B1 SER 326 HA 0.02 0.11 0.72 -0.75 4.49 4.59 3d68B1 SER 326 HB2 0.04 -0.11 -0.03 -0.04 3.95 3.81 3d68B1 SER 326 HB3 0.02 0.00 0.00 -0.04 3.93 3.92 3d68B1 LYS 327 H 0.02 0.24 -0.07 -0.55 8.42 8.05 3d68B1 LYS 327 HA 0.02 0.07 0.41 -0.75 4.32 4.06 3d68B1 LYS 327 HB2 0.02 -0.05 0.07 -0.04 1.87 1.87 3d68B1 LYS 327 HB3 0.02 0.04 0.08 -0.04 1.79 1.89 3d68B1 LYS 327 HG2 0.03 0.02 -0.01 -0.04 1.46 1.46 3d68B1 LYS 327 HG3 0.03 0.05 0.02 -0.04 1.46 1.52 3d68B1 LYS 327 HD2 0.04 0.14 -0.53 -0.04 1.69 1.30 3d68B1 LYS 327 HD3 0.04 -0.04 -0.15 -0.04 1.68 1.49 3d68B1 LYS 327 HE2 0.05 0.01 -0.04 -0.04 2.99 2.97 3d68B1 LYS 327 HE3 0.04 0.04 -0.03 -0.04 2.99 3.00 3d68B1 ASN 328 H 0.03 0.06 -0.15 -0.55 8.53 7.93 3d68B1 ASN 328 HA 0.02 0.20 0.56 -0.75 4.76 4.79 3d68B1 ASN 328 HB2 0.02 -0.04 0.19 -0.04 2.88 3.01 3d68B1 ASN 328 HB3 0.02 0.00 0.10 -0.04 2.79 2.87 3d68B1 ASN 328 HD21 0.02 -0.00 -0.01 -0.04 7.03 6.99 3d68B1 ASN 328 HD22 0.02 -0.01 0.02 -0.04 7.74 7.72 3d68B1 ILE 329 H 0.04 0.66 -0.05 -0.55 8.25 8.35 3d68B1 ILE 329 HA 0.04 0.02 0.76 -0.75 4.18 4.25 3d68B1 ILE 329 HB 0.06 -0.07 -0.22 -0.04 1.89 1.61 3d68B1 ILE 329 HG12 0.17 -0.02 -0.11 -0.04 1.49 1.49 3d68B1 ILE 329 HG13 0.12 -0.01 -0.07 -0.04 1.21 1.20 3d68B1 ILE 329 HG23 0.08 0.15 -0.08 -0.04 0.93 1.04 3d68B1 ILE 329 HD13 0.02 -0.03 -0.02 -0.04 0.88 0.81 3d68B1 ARG 330 H 0.04 0.15 0.05 -0.55 8.46 8.15 3d68B1 ARG 330 HA 0.10 0.20 0.96 -0.75 4.34 4.84 3d68B1 ARG 330 HB2 0.01 -0.07 0.06 -0.04 1.90 1.86 3d68B1 ARG 330 HB3 0.03 0.06 -0.03 -0.04 1.80 1.82 3d68B1 ARG 330 HG2 0.04 0.18 -0.10 -0.04 1.67 1.76 3d68B1 ARG 330 HG3 0.03 -0.07 -0.32 -0.04 1.67 1.26 3d68B1 ARG 330 HD2 0.03 0.02 -0.03 -0.04 3.22 3.20 3d68B1 ARG 330 HD3 0.03 0.01 -0.03 -0.04 3.22 3.18 3d68B1 TYR 331 H 0.27 0.17 0.09 -0.55 8.29 8.27 3d68B1 TYR 331 HA -0.05 0.35 0.89 -0.75 4.56 4.99 3d68B1 TYR 331 HB2 0.02 -0.03 0.03 -0.04 3.06 3.04 3d68B1 TYR 331 HB3 0.03 0.05 -0.13 -0.04 2.98 2.89 3d68B1 TYR 331 HD2 -0.00 -0.02 -0.36 -0.04 7.15 6.72 3d68B1 TYR 331 HE2 -0.03 -0.02 -0.15 -0.04 6.85 6.62 3d68B1 THR 332 H -0.01 0.57 0.36 -0.55 8.28 8.65 3d68B1 THR 332 HA 0.11 0.16 0.80 -0.75 4.39 4.71 3d68B1 THR 332 HB -0.02 -0.05 0.14 -0.04 4.32 4.35 3d68B1 THR 332 HG23 -0.02 0.02 -0.12 -0.04 1.22 1.05 3d68B1 TYR 333 H -0.27 0.27 0.20 -0.55 8.29 7.94 3d68B1 TYR 333 HA 0.10 0.15 0.95 -0.75 4.56 5.00 3d68B1 TYR 333 HB2 0.17 0.08 0.08 -0.04 3.06 3.34 3d68B1 TYR 333 HB3 0.11 0.00 -0.27 -0.04 2.98 2.79 3d68B1 TYR 333 HD2 0.15 -0.01 -0.26 -0.04 7.15 6.99 3d68B1 TYR 333 HE2 0.06 -0.01 -0.02 -0.04 6.85 6.84 3d68B1 GLY 334 H -0.01 0.38 0.28 -0.55 8.43 8.53 3d68B1 GLY 334 HA2 0.08 0.04 0.26 -0.51 4.01 3.88 3d68B1 GLY 334 HA3 -0.11 0.10 0.52 -0.51 4.01 4.00 3d68B1 GLN 335 H -0.19 0.14 0.15 -0.55 8.47 8.02 3d68B1 GLN 335 HA -0.92 0.23 0.60 -0.75 4.36 3.52 3d68B1 GLN 335 HB2 0.14 0.02 0.16 -0.04 2.15 2.42 3d68B1 GLN 335 HB3 -0.02 -0.06 0.18 -0.04 2.02 2.09 3d68B1 GLN 335 HG2 -0.10 -0.29 -0.19 -0.04 2.40 1.78 3d68B1 GLN 335 HG3 -0.10 0.09 -0.06 -0.04 2.39 2.28 3d68B1 GLN 335 HE21 0.04 0.52 -0.37 -0.04 6.97 7.12 3d68B1 GLN 335 HE22 0.03 -0.03 0.09 -0.04 7.69 7.74 3d68B1 GLY 336 H -0.32 0.62 0.22 -0.55 8.43 8.41 3d68B1 GLY 336 HA2 -0.24 0.01 0.30 -0.51 4.01 3.58 3d68B1 GLY 336 HA3 -0.18 -0.09 0.24 -0.51 4.01 3.47 3d68B1 SER 337 H -0.12 0.57 0.10 -0.55 8.46 8.46 3d68B1 SER 337 HA -0.12 0.21 -0.07 -0.75 4.49 3.75 3d68B1 SER 337 HB2 -0.04 -0.05 -0.32 -0.04 3.95 3.50 3d68B1 SER 337 HB3 -0.05 -0.07 -0.31 -0.04 3.93 3.46 3d68B1 GLU 338 H -0.10 0.08 -0.28 -0.55 8.60 7.75 3d68B1 GLU 338 HA -0.05 0.03 0.26 -0.75 4.29 3.78 3d68B1 GLU 338 HB2 -0.07 -0.02 0.09 -0.04 2.09 2.04 3d68B1 GLU 338 HB3 -0.04 0.02 -0.03 -0.04 1.99 1.90 3d68B1 GLU 338 HG2 -0.03 -0.00 -0.02 -0.04 2.34 2.24 3d68B1 GLU 338 HG3 -0.04 0.00 0.03 -0.04 2.34 2.28 3d68B1 THR 339 H -0.16 0.44 -0.20 -0.55 8.28 7.81 3d68B1 THR 339 HA -0.11 0.05 0.25 -0.75 4.39 3.83 3d68B1 THR 339 HB -0.24 0.02 -0.18 -0.04 4.32 3.88 3d68B1 THR 339 HG23 -0.30 -0.01 -0.26 -0.04 1.22 0.61 3d68B1 LEU 340 H -0.24 0.57 -0.22 -0.55 8.37 7.93 3d68B1 LEU 340 HA -0.18 0.13 0.81 -0.75 4.35 4.35 3d68B1 LEU 340 HB2 -0.56 -0.02 0.14 -0.04 1.64 1.16 3d68B1 LEU 340 HB3 -0.68 -0.06 0.00 -0.04 1.64 0.87 3d68B1 LEU 340 HG -0.42 -0.07 -0.31 -0.04 1.64 0.80 3d68B1 LEU 340 HD13 -0.27 -0.04 -0.10 -0.04 0.93 0.48 3d68B1 LEU 340 HD23 -0.39 0.02 -0.13 -0.04 0.89 0.35 3d68B1 TYR 341 H -0.54 0.26 0.11 -0.55 8.29 7.57 3d68B1 TYR 341 HA -0.05 0.16 0.45 -0.75 4.56 4.36 3d68B1 TYR 341 HB2 -0.04 -0.06 0.08 -0.04 3.06 3.00 3d68B1 TYR 341 HB3 -0.05 0.17 0.05 -0.04 2.98 3.11 3d68B1 TYR 341 HD2 -0.05 0.35 -0.35 -0.04 7.15 7.06 3d68B1 TYR 341 HE2 -0.05 0.01 -0.08 -0.04 6.85 6.69 3d68B1 LEU 342 H 0.11 0.09 0.08 -0.55 8.37 8.10 3d68B1 LEU 342 HA 0.02 0.12 0.45 -0.75 4.35 4.18 3d68B1 LEU 342 HB2 0.05 -0.07 0.04 -0.04 1.64 1.62 3d68B1 LEU 342 HB3 0.04 0.21 -0.06 -0.04 1.64 1.79 3d68B1 LEU 342 HG 0.01 -0.03 -0.12 -0.04 1.64 1.45 3d68B1 LEU 342 HD13 -0.01 -0.00 -0.07 -0.04 0.93 0.81 3d68B1 LEU 342 HD23 0.01 0.03 -0.37 -0.04 0.89 0.52 3d68B1 ALA 343 H 0.05 0.54 0.00 -0.55 8.40 8.46 3d68B1 ALA 343 HA 0.10 0.19 0.41 -0.75 4.34 4.29 3d68B1 ALA 343 HB3 0.10 -0.01 -0.09 -0.04 1.41 1.37 3d68B1 PRO 344 HA 0.23 -0.15 0.44 -0.51 4.44 4.45 3d68B1 PRO 344 HB2 0.12 -0.09 -0.40 -0.04 2.28 1.86 3d68B1 PRO 344 HB3 0.18 0.05 -0.04 -0.04 2.02 2.18 3d68B1 PRO 344 HG2 -0.05 -0.06 -0.13 -0.04 2.03 1.75 3d68B1 PRO 344 HG3 0.03 0.17 -0.23 -0.04 2.03 1.95 3d68B1 PRO 344 HD2 0.02 0.10 -0.27 -0.04 3.68 3.48 3d68B1 PRO 344 HD3 0.05 0.30 -0.10 -0.04 3.65 3.86 3d68B1 GLY 345 H 0.24 -0.09 0.10 -0.55 8.43 8.14 3d68B1 GLY 345 HA2 0.34 -0.01 0.11 -0.51 4.01 3.95 3d68B1 GLY 345 HA3 0.25 0.36 0.44 -0.51 4.01 4.56 3d68B1 GLY 346 H 0.21 -0.08 0.05 -0.55 8.43 8.06 3d68B1 GLY 346 HA2 0.14 0.30 0.72 -0.51 4.01 4.65 3d68B1 GLY 346 HA3 0.09 0.05 0.24 -0.51 4.01 3.89 3d68B1 GLY 347 H -0.50 0.25 0.14 -0.55 8.43 7.76 3d68B1 GLY 347 HA2 -0.61 0.08 0.25 -0.51 4.01 3.23 3d68B1 GLY 347 HA3 -1.02 0.14 0.27 -0.51 4.01 2.89 3d68B1 ASP 348 H -0.03 0.07 -0.20 -0.55 8.40 7.69 3d68B1 ASP 348 HA -0.15 0.18 0.21 -0.75 4.63 4.12 3d68B1 ASP 348 HB2 0.16 0.12 -0.18 -0.04 2.71 2.77 3d68B1 ASP 348 HB3 0.29 0.04 -0.08 -0.04 2.70 2.92 3d68B1 ASP 349 H 0.10 0.04 -0.33 -0.55 8.40 7.66 3d68B1 ASP 349 HA 0.16 0.05 0.35 -0.75 4.63 4.44 3d68B1 ASP 349 HB2 0.31 0.05 0.09 -0.04 2.71 3.13 3d68B1 ASP 349 HB3 0.55 0.03 -0.02 -0.04 2.70 3.22 3d68B1 TRP 350 H 0.31 0.41 -0.20 -0.55 7.97 7.94 3d68B1 TRP 350 HA 0.10 0.04 0.37 -0.75 4.62 4.38 3d68B1 TRP 350 HB2 0.10 -0.11 -0.21 -0.04 3.23 2.96 3d68B1 TRP 350 HB3 -0.09 0.00 0.10 -0.04 3.23 3.19 3d68B1 TRP 350 HD1 0.04 0.36 -0.03 -0.04 7.22 7.55 3d68B1 TRP 350 HE1 0.01 0.07 -0.03 -0.04 10.20 10.21 3d68B1 TRP 350 HE3 -0.21 -0.03 0.01 -0.04 7.59 7.32 3d68B1 TRP 350 HZ2 -0.01 0.07 -0.05 -0.04 7.44 7.41 3d68B1 TRP 350 HZ3 -0.08 0.01 -0.07 -0.04 7.13 6.95 3d68B1 TRP 350 HH2 -0.03 0.14 0.04 -0.04 7.19 7.30 3d68B1 ILE 351 H -0.03 0.78 -0.02 -0.55 8.25 8.42 3d68B1 ILE 351 HA -1.13 0.05 0.24 -0.75 4.18 2.59 3d68B1 ILE 351 HB -0.47 0.04 0.05 -0.04 1.89 1.47 3d68B1 ILE 351 HG12 -0.53 -0.07 -0.05 -0.04 1.49 0.79 3d68B1 ILE 351 HG13 -0.23 -0.01 -0.10 -0.04 1.21 0.83 3d68B1 ILE 351 HG23 -0.17 0.00 -0.22 -0.04 0.93 0.50 3d68B1 ILE 351 HD13 -0.40 0.02 -0.09 -0.04 0.88 0.38 3d68B1 TYR 352 H -0.01 0.27 -0.40 -0.55 8.29 7.60 3d68B1 TYR 352 HA -0.16 0.40 0.27 -0.75 4.56 4.31 3d68B1 TYR 352 HB2 -0.12 0.05 0.13 -0.04 3.06 3.08 3d68B1 TYR 352 HB3 -0.04 -0.02 0.19 -0.04 2.98 3.06 3d68B1 TYR 352 HD2 -0.09 0.13 -0.01 -0.04 7.15 7.13 3d68B1 TYR 352 HE2 -0.21 -0.00 0.03 -0.04 6.85 6.63 3d68B1 ASP 353 H 0.11 0.48 -0.05 -0.55 8.40 8.40 3d68B1 ASP 353 HA -0.08 -0.01 0.41 -0.75 4.63 4.20 3d68B1 ASP 353 HB2 0.08 0.08 0.19 -0.04 2.71 3.02 3d68B1 ASP 353 HB3 0.04 0.01 0.05 -0.04 2.70 2.75 3d68B1 LEU 354 H -0.40 0.48 -0.19 -0.55 8.37 7.71 3d68B1 LEU 354 HA -0.23 0.00 0.56 -0.75 4.35 3.92 3d68B1 LEU 354 HB2 -0.75 0.04 0.08 -0.04 1.64 0.96 3d68B1 LEU 354 HB3 -0.40 0.02 -0.03 -0.04 1.64 1.19 3d68B1 LEU 354 HG -0.25 0.01 0.06 -0.04 1.64 1.42 3d68B1 LEU 354 HD13 -0.37 -0.01 -0.03 -0.04 0.93 0.48 3d68B1 LEU 354 HD23 -0.80 -0.03 -0.06 -0.04 0.89 -0.04 3d68B1 GLY 355 H -0.33 0.50 -0.61 -0.55 8.43 7.44 3d68B1 GLY 355 HA2 -0.28 -0.06 0.21 -0.51 4.01 3.37 3d68B1 GLY 355 HA3 -0.19 0.11 0.44 -0.51 4.01 3.86 3d68B1 ILE 356 H -0.25 0.39 -0.16 -0.55 8.25 7.69 3d68B1 ILE 356 HA -0.09 0.21 0.72 -0.75 4.18 4.26 3d68B1 ILE 356 HB -0.08 -0.15 -0.23 -0.04 1.89 1.38 3d68B1 ILE 356 HG12 -0.21 -0.02 -0.15 -0.04 1.49 1.07 3d68B1 ILE 356 HG13 -0.05 -0.07 -0.23 -0.04 1.21 0.82 3d68B1 ILE 356 HG23 0.09 -0.02 -0.56 -0.04 0.93 0.40 3d68B1 ILE 356 HD13 -0.10 0.04 -0.24 -0.04 0.88 0.55 3d68B1 LYS 357 H -0.16 0.32 0.09 -0.55 8.42 8.12 3d68B1 LYS 357 HA -0.19 -0.02 0.21 -0.75 4.32 3.57 3d68B1 LYS 357 HB2 -0.29 0.07 0.11 -0.04 1.87 1.71 3d68B1 LYS 357 HB3 -0.60 0.09 0.15 -0.04 1.79 1.40 3d68B1 LYS 357 HG2 -0.99 0.01 -0.17 -0.04 1.46 0.27 3d68B1 LYS 357 HG3 -0.22 -0.13 0.04 -0.04 1.46 1.10 3d68B1 LYS 357 HD2 -0.21 -0.09 0.00 -0.04 1.69 1.35 3d68B1 LYS 357 HD3 -0.19 -0.02 0.02 -0.04 1.68 1.45 3d68B1 LYS 357 HE2 -0.20 0.07 0.06 -0.04 2.99 2.88 3d68B1 LYS 357 HE3 -0.53 0.05 0.02 -0.04 2.99 2.49 3d68B1 TYR 358 H -0.00 0.31 -0.15 -0.55 8.29 7.90 3d68B1 TYR 358 HA -0.11 0.04 0.47 -0.75 4.56 4.20 3d68B1 TYR 358 HB2 0.12 0.20 0.33 -0.04 3.06 3.67 3d68B1 TYR 358 HB3 0.24 -0.04 0.07 -0.04 2.98 3.21 3d68B1 TYR 358 HD2 0.10 0.12 0.01 -0.04 7.15 7.34 3d68B1 TYR 358 HE2 0.11 0.03 -0.06 -0.04 6.85 6.89 3d68B1 SER 359 H -0.36 0.34 0.27 -0.55 8.46 8.17 3d68B1 SER 359 HA 0.22 0.23 0.97 -0.75 4.49 5.16 3d68B1 SER 359 HB2 0.08 0.14 -0.17 -0.04 3.95 3.95 3d68B1 SER 359 HB3 -0.04 -0.01 0.13 -0.04 3.93 3.97 3d68B1 PHE 360 H 0.36 0.70 0.43 -0.55 8.34 9.28 3d68B1 PHE 360 HA 0.19 0.19 1.11 -0.75 4.62 5.35 3d68B1 PHE 360 HB2 0.12 -0.05 0.00 -0.04 3.15 3.19 3d68B1 PHE 360 HB3 0.13 0.06 -0.03 -0.04 3.06 3.18 3d68B1 PHE 360 HD2 0.20 0.07 -0.20 -0.04 7.28 7.31 3d68B1 PHE 360 HE2 0.03 0.04 -0.10 -0.04 7.38 7.31 3d68B1 PHE 360 HZ -0.04 -0.01 -0.05 -0.04 7.32 7.18 3d68B1 THR 361 H 0.25 0.51 0.26 -0.55 8.28 8.74 3d68B1 THR 361 HA 0.22 0.17 1.01 -0.75 4.39 5.04 3d68B1 THR 361 HB 0.08 -0.03 0.07 -0.04 4.32 4.40 3d68B1 THR 361 HG23 0.08 0.02 -0.21 -0.04 1.22 1.06 3d68B1 ILE 362 H 0.16 0.62 0.25 -0.55 8.25 8.72 3d68B1 ILE 362 HA 0.14 0.20 1.03 -0.75 4.18 4.80 3d68B1 ILE 362 HB -0.00 -0.06 0.12 -0.04 1.89 1.90 3d68B1 ILE 362 HG12 -0.00 0.05 -0.03 -0.04 1.49 1.47 3d68B1 ILE 362 HG13 0.06 -0.08 -0.33 -0.04 1.21 0.82 3d68B1 ILE 362 HG23 0.04 0.00 -0.18 -0.04 0.93 0.75 3d68B1 ILE 362 HD13 -0.12 0.01 -0.10 -0.04 0.88 0.62 3d68B1 GLU 363 H 0.17 0.79 0.20 -0.55 8.60 9.21 3d68B1 GLU 363 HA 0.18 0.02 0.67 -0.75 4.29 4.41 3d68B1 GLU 363 HB2 0.16 0.00 0.08 -0.04 2.09 2.30 3d68B1 GLU 363 HB3 0.10 0.04 -0.26 -0.04 1.99 1.82 3d68B1 GLU 363 HG2 0.13 -0.06 -0.24 -0.04 2.34 2.13 3d68B1 GLU 363 HG3 0.07 -0.08 -0.26 -0.04 2.34 2.04 3d68B1 LEU 364 H 0.13 0.91 0.27 -0.55 8.37 9.14 3d68B1 LEU 364 HA 0.17 0.11 0.40 -0.75 4.35 4.27 3d68B1 LEU 364 HB2 0.11 0.02 0.09 -0.04 1.64 1.82 3d68B1 LEU 364 HB3 0.09 -0.14 0.19 -0.04 1.64 1.73 3d68B1 LEU 364 HG 0.03 0.00 0.05 -0.04 1.64 1.68 3d68B1 LEU 364 HD13 0.04 -0.00 -0.10 -0.04 0.93 0.83 3d68B1 LEU 364 HD23 -0.12 0.01 -0.02 -0.04 0.89 0.72 3d68B1 ARG 365 H 0.07 0.11 0.13 -0.55 8.46 8.22 3d68B1 ARG 365 HA -0.10 0.11 -0.18 -0.75 4.34 3.42 3d68B1 ARG 365 HB2 0.06 0.03 0.11 -0.04 1.90 2.06 3d68B1 ARG 365 HB3 -0.00 0.04 -0.08 -0.04 1.80 1.72 3d68B1 ARG 365 HG2 -0.09 -0.03 0.01 -0.04 1.67 1.51 3d68B1 ARG 365 HG3 -0.04 0.03 0.01 -0.04 1.67 1.62 3d68B1 ARG 365 HD2 0.11 0.07 -0.06 -0.04 3.22 3.30 3d68B1 ARG 365 HD3 0.06 0.00 -0.03 -0.04 3.22 3.21 3d68B1 ASP 366 H -0.10 0.13 0.02 -0.55 8.40 7.91 3d68B1 ASP 366 HA -0.14 0.01 0.40 -0.75 4.63 4.14 3d68B1 ASP 366 HB2 -0.16 0.10 -0.00 -0.04 2.71 2.61 3d68B1 ASP 366 HB3 -0.24 0.29 0.48 -0.04 2.70 3.19 3d68B1 THR 367 H -0.08 0.15 0.12 -0.55 8.28 7.92 3d68B1 THR 367 HA 0.11 0.22 0.70 -0.75 4.39 4.66 3d68B1 THR 367 HB 0.02 0.11 0.19 -0.04 4.32 4.61 3d68B1 THR 367 HG23 -0.08 0.04 -0.01 -0.04 1.22 1.12 3d68B1 GLY 368 H -0.23 -0.09 -0.18 -0.55 8.43 7.39 3d68B1 GLY 368 HA2 -0.33 -0.00 0.22 -0.51 4.01 3.38 3d68B1 GLY 368 HA3 -0.02 0.37 0.77 -0.51 4.01 4.63 3d68B1 THR 369 H -0.14 0.07 -0.05 -0.55 8.28 7.61 3d68B1 THR 369 HA -0.25 0.17 0.33 -0.75 4.39 3.87 3d68B1 THR 369 HB -0.18 0.09 0.10 -0.04 4.32 4.29 3d68B1 THR 369 HG23 -0.09 -0.02 0.06 -0.04 1.22 1.13 3d68B1 TYR 370 H -0.08 -0.16 -0.22 -0.55 8.29 7.27 3d68B1 TYR 370 HA -0.06 0.28 0.66 -0.75 4.56 4.68 3d68B1 TYR 370 HB2 -0.13 -0.08 -0.05 -0.04 3.06 2.75 3d68B1 TYR 370 HB3 -0.04 0.08 -0.24 -0.04 2.98 2.73 3d68B1 TYR 370 HD2 -0.06 -0.04 -0.05 -0.04 7.15 6.97 3d68B1 TYR 370 HE2 0.06 -0.02 0.00 -0.04 6.85 6.84 3d68B1 GLY 371 H -0.37 -0.23 -0.18 -0.55 8.43 7.10 3d68B1 GLY 371 HA2 -1.87 0.01 0.22 -0.51 4.01 1.85 3d68B1 GLY 371 HA3 -0.55 0.07 0.37 -0.51 4.01 3.39 3d68B1 PHE 372 H -1.58 0.15 0.12 -0.55 8.34 6.47 3d68B1 PHE 372 HA -0.26 0.01 0.37 -0.75 4.62 3.99 3d68B1 PHE 372 HB2 -0.81 0.04 0.01 -0.04 3.15 2.36 3d68B1 PHE 372 HB3 -0.47 0.17 0.07 -0.04 3.06 2.78 3d68B1 PHE 372 HD2 -0.91 -0.03 -0.09 -0.04 7.28 6.21 3d68B1 PHE 372 HE2 -0.41 0.14 -0.07 -0.04 7.38 6.99 3d68B1 PHE 372 HZ -0.22 0.12 0.03 -0.04 7.32 7.21 3d68B1 LEU 373 H -0.05 0.34 -0.27 -0.55 8.37 7.84 3d68B1 LEU 373 HA -0.28 0.14 0.45 -0.75 4.35 3.91 3d68B1 LEU 373 HB2 0.16 0.10 0.10 -0.04 1.64 1.96 3d68B1 LEU 373 HB3 -0.02 -0.03 0.10 -0.04 1.64 1.65 3d68B1 LEU 373 HG 0.09 -0.06 -0.09 -0.04 1.64 1.54 3d68B1 LEU 373 HD13 0.09 -0.02 -0.04 -0.04 0.93 0.92 3d68B1 LEU 373 HD23 -0.33 0.02 -0.12 -0.04 0.89 0.43 3d68B1 LEU 374 H -0.05 0.37 -0.65 -0.55 8.37 7.49 3d68B1 LEU 374 HA 0.00 -0.01 0.06 -0.75 4.35 3.65 3d68B1 LEU 374 HB2 0.03 0.15 -0.05 -0.04 1.64 1.73 3d68B1 LEU 374 HB3 0.21 -0.05 0.01 -0.04 1.64 1.77 3d68B1 LEU 374 HG 0.17 0.08 -0.20 -0.04 1.64 1.64 3d68B1 LEU 374 HD13 -0.13 -0.00 -0.09 -0.04 0.93 0.66 3d68B1 LEU 374 HD23 0.11 0.00 -0.15 -0.04 0.89 0.81 3d68B1 PRO 375 HA 0.04 0.07 0.49 -0.51 4.44 4.54 3d68B1 PRO 375 HB2 -0.20 -0.10 0.04 -0.04 2.28 1.98 3d68B1 PRO 375 HB3 -0.14 0.03 0.12 -0.04 2.02 2.00 3d68B1 PRO 375 HG2 -0.88 0.01 0.08 -0.04 2.03 1.19 3d68B1 PRO 375 HG3 -0.44 0.10 0.12 -0.04 2.03 1.77 3d68B1 PRO 375 HD2 -0.35 -0.02 0.14 -0.04 3.68 3.42 3d68B1 PRO 375 HD3 -0.56 0.23 0.17 -0.04 3.65 3.46 3d68B1 GLU 376 H 0.10 0.18 0.19 -0.55 8.60 8.53 3d68B1 GLU 376 HA -0.19 0.07 0.45 -0.75 4.29 3.86 3d68B1 GLU 376 HB2 -0.05 -0.14 0.16 -0.04 2.09 2.02 3d68B1 GLU 376 HB3 -0.08 0.18 0.02 -0.04 1.99 2.06 3d68B1 GLU 376 HG2 -0.12 0.08 0.23 -0.04 2.34 2.49 3d68B1 GLU 376 HG3 0.07 -0.03 0.17 -0.04 2.34 2.51 3d68B1 ARG 377 H -0.14 0.09 -0.13 -0.55 8.46 7.72 3d68B1 ARG 377 HA -0.13 0.06 0.37 -0.75 4.34 3.89 3d68B1 ARG 377 HB2 -0.37 0.03 -0.03 -0.04 1.90 1.49 3d68B1 ARG 377 HB3 -0.18 0.02 0.10 -0.04 1.80 1.70 3d68B1 ARG 377 HG2 -0.21 -0.01 0.01 -0.04 1.67 1.41 3d68B1 ARG 377 HG3 -0.47 -0.03 -0.11 -0.04 1.67 1.02 3d68B1 ARG 377 HD2 -0.63 0.02 -0.07 -0.04 3.22 2.50 3d68B1 ARG 377 HD3 -0.23 0.02 -0.01 -0.04 3.22 2.95 3d68B1 TYR 378 H -0.16 0.52 -0.50 -0.55 8.29 7.60 3d68B1 TYR 378 HA -0.03 0.11 0.78 -0.75 4.56 4.66 3d68B1 TYR 378 HB2 -0.04 0.17 -0.04 -0.04 3.06 3.11 3d68B1 TYR 378 HB3 -0.02 -0.12 -0.01 -0.04 2.98 2.80 3d68B1 TYR 378 HD2 -0.11 0.05 -0.00 -0.04 7.15 7.05 3d68B1 TYR 378 HE2 -0.17 0.02 -0.03 -0.04 6.85 6.63 3d68B1 ILE 379 H -0.02 0.61 0.04 -0.55 8.25 8.33 3d68B1 ILE 379 HA -0.00 -0.07 0.37 -0.75 4.18 3.73 3d68B1 ILE 379 HB -0.08 0.08 0.10 -0.04 1.89 1.95 3d68B1 ILE 379 HG12 -0.30 -0.09 -0.05 -0.04 1.49 1.01 3d68B1 ILE 379 HG13 -0.24 0.02 0.06 -0.04 1.21 1.01 3d68B1 ILE 379 HG23 -0.02 0.01 -0.13 -0.04 0.93 0.75 3d68B1 ILE 379 HD13 -0.66 0.08 -0.37 -0.04 0.88 -0.12 3d68B1 LYS 380 H -0.02 0.25 -0.30 -0.55 8.42 7.80 3d68B1 LYS 380 HA -0.05 0.07 0.25 -0.75 4.32 3.84 3d68B1 LYS 380 HB2 0.10 0.00 0.05 -0.04 1.87 1.98 3d68B1 LYS 380 HB3 0.03 0.11 0.12 -0.04 1.79 2.00 3d68B1 LYS 380 HG2 0.08 -0.02 -0.28 -0.04 1.46 1.20 3d68B1 LYS 380 HG3 0.27 -0.00 -0.05 -0.04 1.46 1.63 3d68B1 LYS 380 HD2 0.11 -0.01 -0.02 -0.04 1.69 1.72 3d68B1 LYS 380 HD3 0.06 0.02 -0.02 -0.04 1.68 1.70 3d68B1 LYS 380 HE2 0.12 0.01 -0.05 -0.04 2.99 3.03 3d68B1 LYS 380 HE3 0.18 -0.00 -0.05 -0.04 2.99 3.08 3d68B1 PRO 381 HA -0.05 0.07 0.48 -0.51 4.44 4.42 3d68B1 PRO 381 HB2 0.05 0.00 -0.05 -0.04 2.28 2.24 3d68B1 PRO 381 HB3 0.03 0.04 0.09 -0.04 2.02 2.14 3d68B1 PRO 381 HG2 0.12 0.12 0.13 -0.04 2.03 2.36 3d68B1 PRO 381 HG3 0.10 0.02 0.09 -0.04 2.03 2.20 3d68B1 PRO 381 HD2 0.00 0.06 -0.03 -0.04 3.68 3.68 3d68B1 PRO 381 HD3 0.01 0.11 0.14 -0.04 3.65 3.86 3d68B1 THR 382 H -0.02 0.62 -0.28 -0.55 8.28 8.04 3d68B1 THR 382 HA 0.01 -0.01 0.31 -0.75 4.39 3.95 3d68B1 THR 382 HB 0.00 0.12 0.10 -0.04 4.32 4.51 3d68B1 THR 382 HG23 0.06 -0.04 -0.00 -0.04 1.22 1.20 3d68B1 CYS 383 H -0.31 0.70 -0.08 -0.55 8.50 8.26 3d68B1 CYS 383 HA 0.00 -0.05 0.45 -0.75 4.58 4.23 3d68B1 CYS 383 HB2 -1.79 0.15 0.09 -0.04 2.97 1.38 3d68B1 CYS 383 HB3 -1.19 -0.06 -0.05 -0.04 2.97 1.62 3d68B1 ARG 384 H -0.62 0.65 -0.07 -0.55 8.46 7.86 3d68B1 ARG 384 HA -0.57 0.01 0.42 -0.75 4.34 3.45 3d68B1 ARG 384 HB2 -0.23 0.22 0.13 -0.04 1.90 1.98 3d68B1 ARG 384 HB3 -0.11 0.04 0.03 -0.04 1.80 1.73 3d68B1 ARG 384 HG2 0.02 0.00 -0.03 -0.04 1.67 1.62 3d68B1 ARG 384 HG3 0.02 -0.04 0.06 -0.04 1.67 1.67 3d68B1 ARG 384 HD2 0.34 -0.01 -0.03 -0.04 3.22 3.48 3d68B1 ARG 384 HD3 0.11 -0.00 -0.07 -0.04 3.22 3.22 3d68B1 GLU 385 H -0.14 0.51 -0.37 -0.55 8.60 8.05 3d68B1 GLU 385 HA -0.04 0.07 0.49 -0.75 4.29 4.06 3d68B1 GLU 385 HB2 -0.12 -0.03 0.06 -0.04 2.09 1.96 3d68B1 GLU 385 HB3 -0.05 0.05 0.02 -0.04 1.99 1.97 3d68B1 GLU 385 HG2 -0.07 0.29 0.23 -0.04 2.34 2.75 3d68B1 GLU 385 HG3 -0.17 -0.09 -0.11 -0.04 2.34 1.92 3d68B1 ALA 386 H -0.11 0.66 0.09 -0.55 8.40 8.50 3d68B1 ALA 386 HA -0.22 -0.01 0.49 -0.75 4.34 3.84 3d68B1 ALA 386 HB3 -0.45 0.01 0.11 -0.04 1.41 1.03 3d68B1 PHE 387 H 0.22 0.65 -0.46 -0.55 8.34 8.20 3d68B1 PHE 387 HA 0.36 -0.02 0.41 -0.75 4.62 4.62 3d68B1 PHE 387 HB2 0.26 0.09 0.05 -0.04 3.15 3.51 3d68B1 PHE 387 HB3 0.09 0.22 0.05 -0.04 3.06 3.38 3d68B1 PHE 387 HD2 0.34 0.01 -0.16 -0.04 7.28 7.43 3d68B1 PHE 387 HE2 -0.08 -0.00 -0.07 -0.04 7.38 7.19 3d68B1 PHE 387 HZ -0.44 -0.00 -0.07 -0.04 7.32 6.76 3d68B1 ALA 388 H 0.14 0.39 -0.19 -0.55 8.40 8.19 3d68B1 ALA 388 HA 0.12 0.02 0.50 -0.75 4.34 4.23 3d68B1 ALA 388 HB3 0.03 0.04 0.04 -0.04 1.41 1.48 3d68B1 ALA 389 H -0.06 0.43 -0.34 -0.55 8.40 7.89 3d68B1 ALA 389 HA -0.11 0.03 0.30 -0.75 4.34 3.81 3d68B1 ALA 389 HB3 -0.18 0.04 0.07 -0.04 1.41 1.30 3d68B1 VAL 390 H -0.07 0.67 -0.02 -0.55 8.24 8.27 3d68B1 VAL 390 HA -0.05 -0.03 0.29 -0.75 4.13 3.58 3d68B1 VAL 390 HB -0.02 0.10 0.10 -0.04 2.12 2.26 3d68B1 VAL 390 HG13 -0.03 -0.00 -0.19 -0.04 0.97 0.71 3d68B1 VAL 390 HG23 -0.04 0.00 -0.02 -0.04 0.95 0.85 3d68B1 SER 391 H -0.12 0.57 -0.40 -0.55 8.46 7.97 3d68B1 SER 391 HA 0.09 0.00 0.35 -0.75 4.49 4.17 3d68B1 SER 391 HB2 0.06 0.13 0.14 -0.04 3.95 4.24 3d68B1 SER 391 HB3 0.28 -0.08 -0.10 -0.04 3.93 3.99 3d68B1 LYS 392 H 0.02 0.63 -0.14 -0.55 8.42 8.37 3d68B1 LYS 392 HA 0.13 -0.00 0.45 -0.75 4.32 4.14 3d68B1 LYS 392 HB2 -0.01 0.09 0.13 -0.04 1.87 2.04 3d68B1 LYS 392 HB3 -0.06 0.02 0.06 -0.04 1.79 1.77 3d68B1 LYS 392 HG2 -0.05 -0.02 -0.34 -0.04 1.46 1.00 3d68B1 LYS 392 HG3 0.02 -0.07 -0.07 -0.04 1.46 1.31 3d68B1 LYS 392 HD2 0.00 -0.02 0.01 -0.04 1.69 1.64 3d68B1 LYS 392 HD3 -0.03 0.06 0.01 -0.04 1.68 1.69 3d68B1 LYS 392 HE2 -0.00 -0.02 -0.04 -0.04 2.99 2.88 3d68B1 LYS 392 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.90 3d68B1 ILE 393 H -0.05 0.60 -0.09 -0.55 8.25 8.15 3d68B1 ILE 393 HA -0.05 0.00 0.38 -0.75 4.18 3.76 3d68B1 ILE 393 HB -0.22 -0.07 -0.03 -0.04 1.89 1.53 3d68B1 ILE 393 HG12 0.03 0.13 -0.16 -0.04 1.49 1.46 3d68B1 ILE 393 HG13 0.11 -0.05 -0.21 -0.04 1.21 1.03 3d68B1 ILE 393 HG23 -0.30 0.02 -0.11 -0.04 0.93 0.50 3d68B1 ILE 393 HD13 -0.03 -0.02 -0.16 -0.04 0.88 0.63 3d68B1 ALA 394 H 0.06 0.76 -0.15 -0.55 8.40 8.52 3d68B1 ALA 394 HA -0.02 -0.04 0.34 -0.75 4.34 3.86 3d68B1 ALA 394 HB3 0.06 0.02 0.06 -0.04 1.41 1.50 3d68B1 TRP 395 H 0.29 0.73 -0.07 -0.55 7.97 8.37 3d68B1 TRP 395 HA 0.01 0.02 0.31 -0.75 4.62 4.20 3d68B1 TRP 395 HB2 0.02 0.10 0.12 -0.04 3.23 3.43 3d68B1 TRP 395 HB3 0.01 -0.06 -0.03 -0.04 3.23 3.11 3d68B1 TRP 395 HD1 0.06 0.16 -0.01 -0.04 7.22 7.38 3d68B1 TRP 395 HE1 0.11 -0.06 -0.04 -0.04 10.20 10.17 3d68B1 TRP 395 HE3 0.00 -0.01 0.01 -0.04 7.59 7.55 3d68B1 TRP 395 HZ2 0.07 -0.01 -0.04 -0.04 7.44 7.41 3d68B1 TRP 395 HZ3 0.01 0.01 -0.05 -0.04 7.13 7.06 3d68B1 TRP 395 HH2 0.03 -0.03 -0.11 -0.04 7.19 7.04 3d68B1 HIS 396 H 0.21 0.44 -0.41 -0.55 8.41 8.11 3d68B1 HIS 396 HA 0.03 -0.00 0.53 -0.75 4.63 4.44 3d68B1 HIS 396 HB2 -0.02 0.10 0.09 -0.04 3.26 3.39 3d68B1 HIS 396 HB3 -0.14 0.09 0.09 -0.04 3.20 3.20 3d68B1 HIS 396 HD2 -0.37 0.02 -0.22 -0.04 6.97 6.36 3d68B1 HIS 396 HE1 0.02 -0.04 -0.05 -0.04 7.75 7.64 3d68B1 VAL 397 H -0.07 0.61 -0.02 -0.55 8.24 8.21 3d68B1 VAL 397 HA -0.37 -0.01 0.48 -0.75 4.13 3.48 3d68B1 VAL 397 HB -0.10 0.19 0.19 -0.04 2.12 2.36 3d68B1 VAL 397 HG13 -0.05 -0.00 -0.25 -0.04 0.97 0.63 3d68B1 VAL 397 HG23 -0.19 -0.01 -0.03 -0.04 0.95 0.68 3d68B1 ILE 398 H -0.12 0.54 -0.07 -0.55 8.25 8.05 3d68B1 ILE 398 HA -0.10 0.03 0.23 -0.75 4.18 3.59 3d68B1 ILE 398 HB -0.09 0.08 0.05 -0.04 1.89 1.89 3d68B1 ILE 398 HG12 -0.30 0.05 -0.07 -0.04 1.49 1.13 3d68B1 ILE 398 HG13 -0.31 0.13 -0.01 -0.04 1.21 0.98 3d68B1 ILE 398 HG23 -0.14 -0.01 -0.08 -0.04 0.93 0.67 3d68B1 ILE 398 HD13 -1.06 -0.03 -0.07 -0.04 0.88 -0.32 3d68B1 ARG 399 H -0.03 0.23 -0.61 -0.55 8.46 7.50 3d68B1 ARG 399 HA 0.01 0.13 0.78 -0.75 4.34 4.51 3d68B1 ARG 399 HB2 0.01 -0.10 0.09 -0.04 1.90 1.86 3d68B1 ARG 399 HB3 0.10 0.02 0.05 -0.04 1.80 1.93 3d68B1 ARG 399 HG2 -0.07 0.12 0.17 -0.04 1.67 1.85 3d68B1 ARG 399 HG3 -0.21 0.06 -0.00 -0.04 1.67 1.48 3d68B1 ARG 399 HD2 -0.00 -0.03 -0.02 -0.04 3.22 3.12 3d68B1 ARG 399 HD3 -0.12 -0.07 -0.02 -0.04 3.22 2.98 3d68B1 ASN 400 H -0.14 0.57 0.03 -0.55 8.53 8.44 3d68B1 ASN 400 HA -0.03 0.09 0.72 -0.75 4.76 4.79 3d68B1 ASN 400 HB2 -0.17 0.21 0.15 -0.04 2.88 3.03 3d68B1 ASN 400 HB3 0.10 -0.10 0.23 -0.04 2.79 2.98 3d68B1 ASN 400 HD21 -0.05 -0.07 -0.02 -0.04 7.03 6.85 3d68B1 ASN 400 HD22 -0.01 0.03 0.05 -0.04 7.74 7.77 3d68B1 VAL 401 H -0.00 0.35 -0.56 -0.55 8.24 7.47 3d68B1 VAL 401 HA 0.06 0.18 0.85 -0.75 4.13 4.47 3d68B1 VAL 401 HB 0.01 0.22 -0.07 -0.04 2.12 2.24 3d68B1 VAL 401 HG13 0.03 -0.02 0.03 -0.04 0.97 0.98 3d68B1 VAL 401 HG23 0.15 -0.04 -0.14 -0.04 0.95 0.88