============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 47 rings ring int. center anis. iso. HIS 7 0.900 -33.034 85.108 34.350 -99.200 -91.000 HIS 19 0.900 -17.620 81.323 39.476 -99.200 -91.000 HIS 21 0.900 -13.239 82.319 35.888 -99.200 -91.000 PHE 34 1.000 -22.643 85.018 40.795 -99.200 -91.000 PHE 57 1.000 -20.970 89.500 52.429 -99.200 -91.000 HIS 69 0.900 -17.294 86.079 30.624 -99.200 -91.000 TYR 73 0.840 -28.226 93.406 32.715 -99.200 -91.000 HIS 88 0.900 -25.008 91.191 59.234 -99.200 -91.000 PHE 92 1.000 -22.290 92.751 44.763 -99.200 -91.000 HIS 93 0.900 -16.029 99.583 46.738 -99.200 -91.000 PHE 117 1.000 -24.134 94.485 40.506 -99.200 -91.000 PHE 125 1.000 -15.386 97.068 39.310 -99.200 -91.000 TYR 127 0.840 -18.621 90.334 47.874 -99.200 -91.000 HIS 128 0.900 -17.978 98.066 51.766 -99.200 -91.000 TRP 137 1.040 -18.098 95.766 65.146 -99.200 -91.000 TRP6 137 1.020 -20.267 95.169 65.926 -99.200 -91.000 HIS 138 0.900 -22.319 94.990 60.749 -99.200 -91.000 HIS 164 0.900 -2.650 82.198 28.892 -99.200 -91.000 TYR 165 0.840 -7.377 84.122 34.743 -99.200 -91.000 TYR 169 0.840 -4.096 79.446 43.760 -99.200 -91.000 PHE 174 1.000 -10.808 89.962 55.487 -99.200 -91.000 TYR 177 0.840 -8.256 98.026 63.352 -99.200 -91.000 TYR 186 0.840 -4.223 90.427 71.444 -99.200 -91.000 TYR 189 0.840 -14.890 91.261 73.889 -99.200 -91.000 TYR 196 0.840 -20.191 99.159 68.472 -99.200 -91.000 HIS 210 0.900 -4.097 89.429 66.299 -99.200 -91.000 PHE 213 1.000 -1.651 87.838 52.810 -99.200 -91.000 HIS 238 0.900 -3.295 91.148 48.622 -99.200 -91.000 HIS 248 0.900 8.568 91.179 46.952 -99.200 -91.000 HIS 253 0.900 10.810 89.710 39.164 -99.200 -91.000 TRP 256 1.040 2.029 91.669 30.885 -99.200 -91.000 TRP6 256 1.020 2.676 93.813 30.148 -99.200 -91.000 TRP 258 1.040 -4.902 95.468 34.235 -99.200 -91.000 TRP6 258 1.020 -4.256 93.275 33.648 -99.200 -91.000 PHE 263 1.000 -9.246 92.650 34.958 -99.200 -91.000 TRP 274 1.040 0.887 93.773 43.126 -99.200 -91.000 TRP6 274 1.020 2.614 92.183 42.803 -99.200 -91.000 PHE 275 1.000 -0.470 101.888 48.178 -99.200 -91.000 TYR 286 0.840 6.383 85.131 38.460 -99.200 -91.000 PHE 288 1.000 4.782 80.777 40.419 -99.200 -91.000 TYR 294 0.840 8.677 81.014 43.498 -99.200 -91.000 TYR 296 0.840 0.478 87.513 47.150 -99.200 -91.000 HIS 299 0.900 9.219 93.968 51.078 -99.200 -91.000 PHE 305 1.000 8.605 87.559 57.117 -99.200 -91.000 HIS 312 0.900 5.113 79.601 53.549 -99.200 -91.000 TRP 319 1.040 18.119 75.883 40.052 -99.200 -91.000 TRP6 319 1.020 16.853 77.367 41.400 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bp0B1 ASP 2 HA -0.00 -0.05 0.21 -0.75 4.63 4.03 2bp0B1 ASP 2 HB2 -0.01 0.05 0.03 -0.04 2.71 2.74 2bp0B1 ASP 2 HB3 -0.04 -0.14 -0.11 -0.04 2.70 2.38 2bp0B1 ALA 3 H -0.22 0.11 0.07 -0.55 8.40 7.82 2bp0B1 ALA 3 HA -0.41 0.15 0.24 -0.75 4.34 3.56 2bp0B1 ALA 3 HB3 -0.96 0.01 0.00 -0.04 1.41 0.42 2bp0B1 ASP 4 H -0.11 0.01 -0.18 -0.55 8.40 7.57 2bp0B1 ASP 4 HA -0.04 0.08 0.40 -0.75 4.63 4.32 2bp0B1 ASP 4 HB2 -0.04 -0.00 -0.03 -0.04 2.71 2.60 2bp0B1 ASP 4 HB3 -0.03 0.03 0.01 -0.04 2.70 2.67 2bp0B1 LYS 5 H -0.05 0.27 -0.46 -0.55 8.42 7.62 2bp0B1 LYS 5 HA -0.02 0.18 0.77 -0.75 4.32 4.49 2bp0B1 LYS 5 HB2 -0.02 -0.04 0.09 -0.04 1.87 1.87 2bp0B1 LYS 5 HB3 -0.02 -0.10 -0.07 -0.04 1.79 1.55 2bp0B1 LYS 5 HG2 -0.03 0.08 0.00 -0.04 1.46 1.48 2bp0B1 LYS 5 HG3 -0.02 0.08 -0.18 -0.04 1.46 1.29 2bp0B1 LYS 5 HD2 -0.01 -0.06 -0.02 -0.04 1.69 1.56 2bp0B1 LYS 5 HD3 -0.01 -0.07 -0.02 -0.04 1.68 1.54 2bp0B1 LYS 5 HE2 -0.00 -0.02 -0.04 -0.04 2.99 2.89 2bp0B1 LYS 5 HE3 -0.00 -0.08 -0.01 -0.04 2.99 2.85 2bp0B1 LEU 6 H -0.03 0.20 -0.18 -0.55 8.37 7.80 2bp0B1 LEU 6 HA 0.00 0.10 0.54 -0.75 4.35 4.24 2bp0B1 LEU 6 HB2 -0.04 -0.07 -0.04 -0.04 1.64 1.45 2bp0B1 LEU 6 HB3 0.01 0.18 0.07 -0.04 1.64 1.86 2bp0B1 LEU 6 HG -0.07 0.15 -0.03 -0.04 1.64 1.65 2bp0B1 LEU 6 HD13 0.01 -0.04 -0.29 -0.04 0.93 0.57 2bp0B1 LEU 6 HD23 0.01 0.02 -0.09 -0.04 0.89 0.80 2bp0B1 PRO 7 HA 0.04 0.04 0.57 -0.51 4.44 4.59 2bp0B1 PRO 7 HB2 0.02 0.03 -0.06 -0.04 2.28 2.24 2bp0B1 PRO 7 HB3 0.01 -0.00 0.12 -0.04 2.02 2.10 2bp0B1 PRO 7 HG2 0.01 0.04 0.06 -0.04 2.03 2.11 2bp0B1 PRO 7 HG3 0.00 -0.01 0.07 -0.04 2.03 2.05 2bp0B1 PRO 7 HD2 0.01 0.22 0.27 -0.04 3.68 4.15 2bp0B1 PRO 7 HD3 0.01 0.13 0.21 -0.04 3.65 3.95 2bp0B1 HIS 8 H 0.12 0.11 0.22 -0.55 8.41 8.31 2bp0B1 HIS 8 HA -0.06 0.28 0.99 -0.75 4.63 5.09 2bp0B1 HIS 8 HB2 -0.05 -0.08 0.13 -0.04 3.26 3.22 2bp0B1 HIS 8 HB3 -0.07 0.03 0.02 -0.04 3.20 3.14 2bp0B1 HIS 8 HD2 -0.06 0.17 -0.34 -0.04 6.97 6.69 2bp0B1 HIS 8 HE1 -0.06 -0.06 -0.05 -0.04 7.75 7.53 2bp0B1 THR 9 H -0.05 0.65 0.37 -0.55 8.28 8.70 2bp0B1 THR 9 HA -0.02 0.12 0.75 -0.75 4.39 4.48 2bp0B1 THR 9 HB -0.02 0.02 -0.08 -0.04 4.32 4.20 2bp0B1 THR 9 HG23 -0.07 0.00 -0.11 -0.04 1.22 1.01 2bp0B1 LYS 10 H -0.07 0.20 0.19 -0.55 8.42 8.19 2bp0B1 LYS 10 HA -0.19 0.19 1.08 -0.75 4.32 4.65 2bp0B1 LYS 10 HB2 -0.06 -0.04 0.12 -0.04 1.87 1.84 2bp0B1 LYS 10 HB3 -0.08 0.04 -0.05 -0.04 1.79 1.66 2bp0B1 LYS 10 HG2 -0.07 0.04 -0.01 -0.04 1.46 1.38 2bp0B1 LYS 10 HG3 -0.04 -0.02 -0.19 -0.04 1.46 1.16 2bp0B1 LYS 10 HD2 -0.03 -0.02 -0.04 -0.04 1.69 1.57 2bp0B1 LYS 10 HD3 -0.03 0.00 -0.05 -0.04 1.68 1.56 2bp0B1 LYS 10 HE2 -0.02 0.01 -0.06 -0.04 2.99 2.88 2bp0B1 LYS 10 HE3 -0.01 -0.01 -0.06 -0.04 2.99 2.87 2bp0B1 VAL 11 H -0.37 0.72 0.35 -0.55 8.24 8.40 2bp0B1 VAL 11 HA -0.15 0.15 1.03 -0.75 4.13 4.41 2bp0B1 VAL 11 HB -0.80 0.01 0.04 -0.04 2.12 1.33 2bp0B1 VAL 11 HG13 -0.48 -0.01 -0.20 -0.04 0.97 0.24 2bp0B1 VAL 11 HG23 -0.20 -0.00 -0.15 -0.04 0.95 0.55 2bp0B1 THR 12 H -0.07 0.19 0.17 -0.55 8.28 8.02 2bp0B1 THR 12 HA -0.01 0.07 0.83 -0.75 4.39 4.52 2bp0B1 THR 12 HB 0.01 -0.00 0.17 -0.04 4.32 4.46 2bp0B1 THR 12 HG23 0.02 0.05 -0.02 -0.04 1.22 1.23 2bp0B1 LEU 13 H 0.04 0.11 0.19 -0.55 8.37 8.16 2bp0B1 LEU 13 HA 0.06 0.07 0.51 -0.75 4.35 4.24 2bp0B1 LEU 13 HB2 0.07 -0.01 0.11 -0.04 1.64 1.77 2bp0B1 LEU 13 HB3 0.08 0.09 0.05 -0.04 1.64 1.82 2bp0B1 LEU 13 HG 0.14 -0.05 -0.03 -0.04 1.64 1.66 2bp0B1 LEU 13 HD13 0.08 0.02 -0.02 -0.04 0.93 0.96 2bp0B1 LEU 13 HD23 0.05 -0.00 -0.12 -0.04 0.89 0.78 2bp0B1 VAL 14 H 0.13 0.17 0.20 -0.55 8.24 8.19 2bp0B1 VAL 14 HA 0.07 0.17 0.80 -0.75 4.13 4.42 2bp0B1 VAL 14 HB 0.08 -0.01 0.06 -0.04 2.12 2.22 2bp0B1 VAL 14 HG13 0.10 0.02 -0.15 -0.04 0.97 0.90 2bp0B1 VAL 14 HG23 0.12 0.04 -0.38 -0.04 0.95 0.70 2bp0B1 ALA 15 H 0.06 0.07 0.11 -0.55 8.40 8.10 2bp0B1 ALA 15 HA 0.06 0.11 0.41 -0.75 4.34 4.17 2bp0B1 ALA 15 HB3 0.05 0.01 0.09 -0.04 1.41 1.52 2bp0B1 PRO 16 HA 0.08 0.15 0.55 -0.51 4.44 4.71 2bp0B1 PRO 16 HB2 0.05 0.05 -0.03 -0.04 2.28 2.30 2bp0B1 PRO 16 HB3 0.05 0.05 0.12 -0.04 2.02 2.20 2bp0B1 PRO 16 HG2 0.06 0.29 -0.18 -0.04 2.03 2.15 2bp0B1 PRO 16 HG3 0.06 -0.04 -0.07 -0.04 2.03 1.94 2bp0B1 PRO 16 HD2 0.05 0.09 0.13 -0.04 3.68 3.91 2bp0B1 PRO 16 HD3 0.07 0.07 0.13 -0.04 3.65 3.87 2bp0B1 PRO 17 HA 0.08 0.18 0.47 -0.51 4.44 4.66 2bp0B1 PRO 17 HB2 0.09 -0.12 0.14 -0.04 2.28 2.36 2bp0B1 PRO 17 HB3 0.01 0.05 0.16 -0.04 2.02 2.20 2bp0B1 PRO 17 HG2 0.10 -0.02 0.05 -0.04 2.03 2.12 2bp0B1 PRO 17 HG3 -0.02 0.09 0.10 -0.04 2.03 2.16 2bp0B1 PRO 17 HD2 0.07 0.06 0.19 -0.04 3.68 3.95 2bp0B1 PRO 17 HD3 0.04 0.15 0.37 -0.04 3.65 4.17 2bp0B1 GLN 18 H 0.12 0.26 0.09 -0.55 8.47 8.40 2bp0B1 GLN 18 HA 0.13 0.12 0.70 -0.75 4.36 4.56 2bp0B1 GLN 18 HB2 0.09 0.03 -0.08 -0.04 2.15 2.15 2bp0B1 GLN 18 HB3 0.07 -0.00 0.13 -0.04 2.02 2.18 2bp0B1 GLN 18 HG2 0.11 0.08 0.06 -0.04 2.40 2.60 2bp0B1 GLN 18 HG3 0.09 -0.04 0.03 -0.04 2.39 2.43 2bp0B1 GLN 18 HE21 0.26 -0.02 0.00 -0.04 6.97 7.18 2bp0B1 GLN 18 HE22 0.13 0.05 0.01 -0.04 7.69 7.84 2bp0B1 VAL 19 H 0.04 0.26 0.22 -0.55 8.24 8.21 2bp0B1 VAL 19 HA 0.08 0.12 0.71 -0.75 4.13 4.29 2bp0B1 VAL 19 HB 0.05 -0.02 -0.03 -0.04 2.12 2.08 2bp0B1 VAL 19 HG13 -0.08 0.05 -0.14 -0.04 0.97 0.75 2bp0B1 VAL 19 HG23 0.01 0.01 -0.32 -0.04 0.95 0.61 2bp0B1 HIS 20 H 0.17 0.14 0.11 -0.55 8.41 8.28 2bp0B1 HIS 20 HA 0.09 0.07 0.30 -0.75 4.63 4.33 2bp0B1 HIS 20 HB2 0.10 0.15 0.15 -0.04 3.26 3.63 2bp0B1 HIS 20 HB3 0.10 -0.14 0.18 -0.04 3.20 3.31 2bp0B1 HIS 20 HD2 0.10 0.23 0.15 -0.04 6.97 7.40 2bp0B1 HIS 20 HE1 0.14 0.08 0.01 -0.04 7.75 7.94 2bp0B1 PRO 21 HA 0.00 0.05 0.54 -0.51 4.44 4.52 2bp0B1 PRO 21 HB2 0.09 -0.01 0.04 -0.04 2.28 2.35 2bp0B1 PRO 21 HB3 0.02 0.01 0.11 -0.04 2.02 2.12 2bp0B1 PRO 21 HG2 0.07 0.00 0.11 -0.04 2.03 2.17 2bp0B1 PRO 21 HG3 0.05 0.05 0.12 -0.04 2.03 2.21 2bp0B1 PRO 21 HD2 0.19 0.10 0.23 -0.04 3.68 4.16 2bp0B1 PRO 21 HD3 0.14 0.11 0.21 -0.04 3.65 4.07 2bp0B1 HIS 22 H -0.26 0.29 0.25 -0.55 8.41 8.15 2bp0B1 HIS 22 HA 0.07 0.04 0.47 -0.75 4.63 4.46 2bp0B1 HIS 22 HB2 0.01 0.02 -0.00 -0.04 3.26 3.24 2bp0B1 HIS 22 HB3 -0.10 0.14 -0.22 -0.04 3.20 2.98 2bp0B1 HIS 22 HD2 -0.01 0.16 -0.44 -0.04 6.97 6.63 2bp0B1 HIS 22 HE1 0.03 -0.05 -0.14 -0.04 7.75 7.54 2bp0B1 GLU 23 H 0.20 0.16 0.08 -0.55 8.60 8.50 2bp0B1 GLU 23 HA -0.04 0.09 0.77 -0.75 4.29 4.35 2bp0B1 GLU 23 HB2 0.16 -0.01 0.02 -0.04 2.09 2.22 2bp0B1 GLU 23 HB3 0.04 0.17 -0.24 -0.04 1.99 1.92 2bp0B1 GLU 23 HG2 -0.01 0.01 -0.02 -0.04 2.34 2.27 2bp0B1 GLU 23 HG3 0.04 -0.04 -0.04 -0.04 2.34 2.26 2bp0B1 GLN 24 H -0.07 0.09 0.05 -0.55 8.47 8.00 2bp0B1 GLN 24 HA 0.12 0.12 0.66 -0.75 4.36 4.51 2bp0B1 GLN 24 HB2 -0.13 -0.00 0.22 -0.04 2.15 2.20 2bp0B1 GLN 24 HB3 -0.08 -0.03 0.17 -0.04 2.02 2.03 2bp0B1 GLN 24 HG2 -0.17 -0.01 0.00 -0.04 2.40 2.18 2bp0B1 GLN 24 HG3 -0.24 0.03 -0.09 -0.04 2.39 2.06 2bp0B1 GLN 24 HE21 -0.83 0.51 0.17 -0.04 6.97 6.78 2bp0B1 GLN 24 HE22 -0.64 0.03 0.01 -0.04 7.69 7.04 2bp0B1 ALA 25 H -0.04 0.04 0.06 -0.55 8.40 7.91 2bp0B1 ALA 25 HA -0.01 0.15 0.26 -0.75 4.34 3.99 2bp0B1 ALA 25 HB3 -0.04 0.01 -0.06 -0.04 1.41 1.28 2bp0B1 THR 26 H -0.09 0.69 0.34 -0.55 8.28 8.67 2bp0B1 THR 26 HA -0.09 0.03 0.81 -0.75 4.39 4.38 2bp0B1 THR 26 HB -0.29 0.12 -0.29 -0.04 4.32 3.81 2bp0B1 THR 26 HG23 -0.43 0.05 -0.08 -0.04 1.22 0.72 2bp0B1 LYS 27 H -0.07 0.05 0.15 -0.55 8.42 8.00 2bp0B1 LYS 27 HA -0.05 0.23 0.84 -0.75 4.32 4.58 2bp0B1 LYS 27 HB2 -0.04 -0.05 0.09 -0.04 1.87 1.83 2bp0B1 LYS 27 HB3 -0.03 -0.01 0.04 -0.04 1.79 1.75 2bp0B1 LYS 27 HG2 -0.03 0.03 0.00 -0.04 1.46 1.42 2bp0B1 LYS 27 HG3 -0.04 0.00 -0.17 -0.04 1.46 1.21 2bp0B1 LYS 27 HD2 -0.03 -0.02 -0.01 -0.04 1.69 1.59 2bp0B1 LYS 27 HD3 -0.03 -0.00 -0.03 -0.04 1.68 1.58 2bp0B1 LYS 27 HE2 -0.04 0.02 -0.07 -0.04 2.99 2.86 2bp0B1 LYS 27 HE3 -0.03 -0.01 -0.02 -0.04 2.99 2.88 2bp0B1 SER 28 H -0.07 -0.06 0.01 -0.55 8.46 7.79 2bp0B1 SER 28 HA -0.03 0.03 0.47 -0.75 4.49 4.21 2bp0B1 SER 28 HB2 -0.03 0.06 0.08 -0.04 3.95 4.03 2bp0B1 SER 28 HB3 -0.04 -0.06 0.09 -0.04 3.93 3.88 2bp0B1 GLY 29 H -0.02 0.02 0.11 -0.55 8.43 7.99 2bp0B1 GLY 29 HA2 -0.02 0.16 0.59 -0.51 4.01 4.23 2bp0B1 GLY 29 HA3 -0.01 0.01 0.33 -0.51 4.01 3.83 2bp0B1 PRO 30 HA 0.04 -0.00 0.26 -0.51 4.44 4.22 2bp0B1 PRO 30 HB2 0.09 0.01 -0.07 -0.04 2.28 2.26 2bp0B1 PRO 30 HB3 0.07 0.17 -0.20 -0.04 2.02 2.02 2bp0B1 PRO 30 HG2 0.05 0.03 0.03 -0.04 2.03 2.09 2bp0B1 PRO 30 HG3 0.03 0.04 0.02 -0.04 2.03 2.08 2bp0B1 PRO 30 HD2 0.02 0.09 0.15 -0.04 3.68 3.89 2bp0B1 PRO 30 HD3 0.01 0.11 0.19 -0.04 3.65 3.92 2bp0B1 LYS 31 H 0.05 0.09 0.19 -0.55 8.42 8.19 2bp0B1 LYS 31 HA 0.02 0.28 0.80 -0.75 4.32 4.66 2bp0B1 LYS 31 HB2 0.01 -0.10 -0.04 -0.04 1.87 1.70 2bp0B1 LYS 31 HB3 -0.01 0.09 -0.03 -0.04 1.79 1.80 2bp0B1 LYS 31 HG2 0.01 0.03 -0.12 -0.04 1.46 1.34 2bp0B1 LYS 31 HG3 0.01 0.10 -0.40 -0.04 1.46 1.14 2bp0B1 LYS 31 HD2 0.02 -0.03 -0.08 -0.04 1.69 1.56 2bp0B1 LYS 31 HD3 0.01 -0.03 -0.12 -0.04 1.68 1.49 2bp0B1 LYS 31 HE2 0.00 -0.02 -0.08 -0.04 2.99 2.85 2bp0B1 LYS 31 HE3 -0.00 0.05 -0.10 -0.04 2.99 2.90 2bp0B1 VAL 32 H -0.08 0.61 0.20 -0.55 8.24 8.43 2bp0B1 VAL 32 HA -0.07 0.09 0.93 -0.75 4.13 4.32 2bp0B1 VAL 32 HB -0.66 0.02 0.15 -0.04 2.12 1.58 2bp0B1 VAL 32 HG13 -0.40 -0.02 -0.20 -0.04 0.97 0.31 2bp0B1 VAL 32 HG23 -0.32 0.01 -0.05 -0.04 0.95 0.55 2bp0B1 VAL 33 H -0.10 0.69 0.29 -0.55 8.24 8.57 2bp0B1 VAL 33 HA -0.19 0.17 0.86 -0.75 4.13 4.21 2bp0B1 VAL 33 HB -0.05 -0.03 0.11 -0.04 2.12 2.11 2bp0B1 VAL 33 HG13 -0.42 0.02 -0.13 -0.04 0.97 0.39 2bp0B1 VAL 33 HG23 -0.01 0.01 -0.08 -0.04 0.95 0.83 2bp0B1 GLU 34 H -0.33 0.53 0.40 -0.55 8.60 8.65 2bp0B1 GLU 34 HA -0.16 0.25 0.80 -0.75 4.29 4.43 2bp0B1 GLU 34 HB2 -0.15 0.01 0.27 -0.04 2.09 2.17 2bp0B1 GLU 34 HB3 -0.10 -0.02 0.03 -0.04 1.99 1.87 2bp0B1 GLU 34 HG2 -0.09 0.01 -0.06 -0.04 2.34 2.16 2bp0B1 GLU 34 HG3 -0.14 0.04 -0.13 -0.04 2.34 2.07 2bp0B1 PHE 35 H 0.04 0.62 0.45 -0.55 8.34 8.90 2bp0B1 PHE 35 HA -0.07 0.23 0.96 -0.75 4.62 4.99 2bp0B1 PHE 35 HB2 -0.07 -0.06 -0.05 -0.04 3.15 2.93 2bp0B1 PHE 35 HB3 -0.06 0.03 -0.02 -0.04 3.06 2.96 2bp0B1 PHE 35 HD2 -0.13 0.02 -0.12 -0.04 7.28 7.01 2bp0B1 PHE 35 HE2 -0.20 0.01 -0.12 -0.04 7.38 7.03 2bp0B1 PHE 35 HZ -0.02 0.13 -0.19 -0.04 7.32 7.20 2bp0B1 THR 36 H 0.11 0.27 0.25 -0.55 8.28 8.36 2bp0B1 THR 36 HA 0.07 0.25 1.05 -0.75 4.39 5.00 2bp0B1 THR 36 HB 0.04 -0.02 0.10 -0.04 4.32 4.40 2bp0B1 THR 36 HG23 0.04 -0.00 -0.09 -0.04 1.22 1.13 2bp0B1 MET 37 H 0.06 0.62 0.34 -0.55 8.47 8.95 2bp0B1 MET 37 HA 0.07 0.17 0.80 -0.75 4.52 4.80 2bp0B1 MET 37 HB2 0.05 -0.01 -0.02 -0.04 2.15 2.12 2bp0B1 MET 37 HB3 0.16 -0.06 -0.06 -0.04 2.03 2.02 2bp0B1 MET 37 HG2 0.04 0.10 0.00 -0.04 2.63 2.74 2bp0B1 MET 37 HG3 -0.01 -0.06 -0.44 -0.04 2.56 2.00 2bp0B1 MET 37 HE3 -0.60 -0.02 -0.18 -0.04 2.10 1.26 2bp0B1 THR 38 H 0.08 0.18 0.20 -0.55 8.28 8.19 2bp0B1 THR 38 HA 0.06 0.28 1.11 -0.75 4.39 5.08 2bp0B1 THR 38 HB 0.03 -0.04 0.12 -0.04 4.32 4.39 2bp0B1 THR 38 HG23 0.02 0.04 -0.10 -0.04 1.22 1.14 2bp0B1 ILE 39 H 0.00 0.57 0.34 -0.55 8.25 8.61 2bp0B1 ILE 39 HA -0.16 0.18 0.70 -0.75 4.18 4.16 2bp0B1 ILE 39 HB -0.12 0.02 0.19 -0.04 1.89 1.95 2bp0B1 ILE 39 HG12 -0.60 -0.00 -0.11 -0.04 1.49 0.74 2bp0B1 ILE 39 HG13 -0.10 -0.09 -0.08 -0.04 1.21 0.89 2bp0B1 ILE 39 HG23 -0.60 -0.01 -0.20 -0.04 0.93 0.08 2bp0B1 ILE 39 HD13 -0.05 0.01 -0.14 -0.04 0.88 0.66 2bp0B1 GLU 40 H -0.14 0.58 0.32 -0.55 8.60 8.81 2bp0B1 GLU 40 HA -0.06 0.12 0.71 -0.75 4.29 4.30 2bp0B1 GLU 40 HB2 -0.03 0.02 -0.06 -0.04 2.09 1.98 2bp0B1 GLU 40 HB3 -0.06 -0.08 0.08 -0.04 1.99 1.90 2bp0B1 GLU 40 HG2 -0.05 0.10 -0.37 -0.04 2.34 1.98 2bp0B1 GLU 40 HG3 -0.03 -0.01 0.00 -0.04 2.34 2.26 2bp0B1 GLU 41 H -0.07 0.13 0.07 -0.55 8.60 8.17 2bp0B1 GLU 41 HA -0.13 0.23 0.91 -0.75 4.29 4.54 2bp0B1 GLU 41 HB2 -0.04 -0.03 0.19 -0.04 2.09 2.17 2bp0B1 GLU 41 HB3 -0.07 0.04 0.09 -0.04 1.99 2.01 2bp0B1 GLU 41 HG2 -0.12 0.08 0.06 -0.04 2.34 2.33 2bp0B1 GLU 41 HG3 -0.08 -0.03 0.00 -0.04 2.34 2.20 2bp0B1 LYS 42 H -0.09 0.63 0.17 -0.55 8.42 8.58 2bp0B1 LYS 42 HA -0.03 0.03 0.60 -0.75 4.32 4.16 2bp0B1 LYS 42 HB2 -0.03 0.06 -0.01 -0.04 1.87 1.85 2bp0B1 LYS 42 HB3 -0.04 0.04 -0.24 -0.04 1.79 1.50 2bp0B1 LYS 42 HG2 -0.08 -0.04 -0.15 -0.04 1.46 1.15 2bp0B1 LYS 42 HG3 -0.06 0.04 -0.30 -0.04 1.46 1.11 2bp0B1 LYS 42 HD2 -0.06 -0.08 -0.21 -0.04 1.69 1.30 2bp0B1 LYS 42 HD3 -0.07 0.07 -0.17 -0.04 1.68 1.47 2bp0B1 LYS 42 HE2 -0.04 0.01 -0.08 -0.04 2.99 2.85 2bp0B1 LYS 42 HE3 -0.03 -0.07 -0.06 -0.04 2.99 2.79 2bp0B1 LYS 43 H -0.01 0.12 0.16 -0.55 8.42 8.13 2bp0B1 LYS 43 HA -0.01 0.16 0.88 -0.75 4.32 4.59 2bp0B1 LYS 43 HB2 0.01 -0.04 0.09 -0.04 1.87 1.90 2bp0B1 LYS 43 HB3 0.00 -0.01 0.12 -0.04 1.79 1.86 2bp0B1 LYS 43 HG2 0.00 0.04 -0.16 -0.04 1.46 1.31 2bp0B1 LYS 43 HG3 0.04 -0.05 -0.11 -0.04 1.46 1.30 2bp0B1 LYS 43 HD2 0.01 -0.01 -0.05 -0.04 1.69 1.60 2bp0B1 LYS 43 HD3 0.02 -0.02 -0.09 -0.04 1.68 1.55 2bp0B1 LYS 43 HE2 0.06 0.01 -0.03 -0.04 2.99 2.99 2bp0B1 LYS 43 HE3 0.04 -0.01 -0.01 -0.04 2.99 2.97 2bp0B1 MET 44 H -0.04 0.59 0.40 -0.55 8.47 8.88 2bp0B1 MET 44 HA -0.04 0.15 0.97 -0.75 4.52 4.85 2bp0B1 MET 44 HB2 -0.08 -0.04 0.03 -0.04 2.15 2.02 2bp0B1 MET 44 HB3 -0.07 0.12 -0.01 -0.04 2.03 2.03 2bp0B1 MET 44 HG2 -0.06 0.04 -0.36 -0.04 2.63 2.22 2bp0B1 MET 44 HG3 -0.07 0.04 -0.25 -0.04 2.56 2.24 2bp0B1 MET 44 HE3 -0.07 0.03 -0.02 -0.04 2.10 2.00 2bp0B1 VAL 45 H -0.04 0.16 0.16 -0.55 8.24 7.98 2bp0B1 VAL 45 HA -0.05 0.23 0.71 -0.75 4.13 4.26 2bp0B1 VAL 45 HB -0.03 0.00 0.17 -0.04 2.12 2.22 2bp0B1 VAL 45 HG13 -0.03 -0.02 -0.09 -0.04 0.97 0.80 2bp0B1 VAL 45 HG23 -0.02 0.01 -0.05 -0.04 0.95 0.85 2bp0B1 ILE 46 H -0.11 0.50 0.27 -0.55 8.25 8.36 2bp0B1 ILE 46 HA -0.09 0.34 0.98 -0.75 4.18 4.66 2bp0B1 ILE 46 HB -0.21 -0.08 0.05 -0.04 1.89 1.61 2bp0B1 ILE 46 HG12 -0.25 0.08 -0.22 -0.04 1.49 1.05 2bp0B1 ILE 46 HG13 -0.35 -0.07 -0.21 -0.04 1.21 0.54 2bp0B1 ILE 46 HG23 -0.14 0.09 -0.16 -0.04 0.93 0.68 2bp0B1 ILE 46 HD13 -0.74 -0.01 -0.18 -0.04 0.88 -0.10 2bp0B1 ASP 47 H -0.06 0.16 0.13 -0.55 8.40 8.08 2bp0B1 ASP 47 HA -0.01 0.22 0.67 -0.75 4.63 4.75 2bp0B1 ASP 47 HB2 0.06 -0.03 0.23 -0.04 2.71 2.92 2bp0B1 ASP 47 HB3 0.07 0.17 -0.10 -0.04 2.70 2.79 2bp0B1 ASP 48 H 0.01 0.20 0.17 -0.55 8.40 8.24 2bp0B1 ASP 48 HA 0.00 0.21 0.65 -0.75 4.63 4.74 2bp0B1 ASP 48 HB2 0.01 0.03 0.12 -0.04 2.71 2.82 2bp0B1 ASP 48 HB3 0.00 0.05 0.09 -0.04 2.70 2.80 2bp0B1 LYS 49 H 0.03 0.03 -0.10 -0.55 8.42 7.83 2bp0B1 LYS 49 HA 0.03 0.22 0.72 -0.75 4.32 4.54 2bp0B1 LYS 49 HB2 0.08 -0.06 0.02 -0.04 1.87 1.88 2bp0B1 LYS 49 HB3 0.06 0.05 0.16 -0.04 1.79 2.03 2bp0B1 GLY 50 H 0.01 0.22 -0.49 -0.55 8.43 7.62 2bp0B1 GLY 50 HA2 -0.00 0.07 0.22 -0.51 4.01 3.78 2bp0B1 GLY 50 HA3 0.01 0.12 0.47 -0.51 4.01 4.09 2bp0B1 THR 51 H 0.01 -0.08 -0.30 -0.55 8.28 7.35 2bp0B1 THR 51 HA 0.01 0.10 0.34 -0.75 4.39 4.09 2bp0B1 THR 51 HB -0.15 -0.12 0.01 -0.04 4.32 4.02 2bp0B1 THR 51 HG23 -0.27 0.05 -0.08 -0.04 1.22 0.87 2bp0B1 THR 52 H -0.02 0.17 0.19 -0.55 8.28 8.07 2bp0B1 THR 52 HA -0.06 0.32 1.25 -0.75 4.39 5.15 2bp0B1 THR 52 HB -0.00 0.00 -0.02 -0.04 4.32 4.25 2bp0B1 THR 52 HG23 -0.01 0.03 -0.17 -0.04 1.22 1.03 2bp0B1 LEU 53 H -0.05 0.77 0.38 -0.55 8.37 8.93 2bp0B1 LEU 53 HA 0.01 0.11 0.83 -0.75 4.35 4.54 2bp0B1 LEU 53 HB2 -0.10 -0.01 -0.04 -0.04 1.64 1.44 2bp0B1 LEU 53 HB3 -0.08 0.06 0.11 -0.04 1.64 1.68 2bp0B1 LEU 53 HG -0.05 -0.03 -0.66 -0.04 1.64 0.85 2bp0B1 LEU 53 HD13 0.02 -0.03 -0.05 -0.04 0.93 0.83 2bp0B1 LEU 53 HD23 -0.10 0.03 -0.09 -0.04 0.89 0.68 2bp0B1 GLN 54 H 0.09 0.17 0.07 -0.55 8.47 8.25 2bp0B1 GLN 54 HA 0.02 0.05 0.69 -0.75 4.36 4.37 2bp0B1 GLN 54 HB2 0.11 0.00 0.19 -0.04 2.15 2.41 2bp0B1 GLN 54 HB3 0.07 -0.03 0.04 -0.04 2.02 2.07 2bp0B1 GLN 54 HG2 0.16 -0.02 -0.11 -0.04 2.40 2.39 2bp0B1 GLN 54 HG3 0.14 0.04 -0.17 -0.04 2.39 2.36 2bp0B1 GLN 54 HE21 0.07 0.06 -0.30 -0.04 6.97 6.75 2bp0B1 GLN 54 HE22 0.13 0.24 -0.38 -0.04 7.69 7.63 2bp0B1 ALA 55 H -0.06 0.46 0.30 -0.55 8.40 8.56 2bp0B1 ALA 55 HA -0.13 0.19 0.55 -0.75 4.34 4.19 2bp0B1 ALA 55 HB3 -0.12 0.05 0.05 -0.04 1.41 1.35 2bp0B1 MET 56 H -0.22 0.65 0.15 -0.55 8.47 8.50 2bp0B1 MET 56 HA -0.24 0.06 0.74 -0.75 4.52 4.33 2bp0B1 MET 56 HB2 -0.35 0.02 -0.01 -0.04 2.15 1.76 2bp0B1 MET 56 HB3 -0.40 -0.04 -0.06 -0.04 2.03 1.49 2bp0B1 MET 56 HG2 -0.35 -0.04 -0.09 -0.04 2.63 2.11 2bp0B1 MET 56 HG3 -0.47 0.05 -0.27 -0.04 2.56 1.83 2bp0B1 MET 56 HE3 -1.82 -0.01 -0.14 -0.04 2.10 0.09 2bp0B1 THR 57 H -0.25 0.42 0.09 -0.55 8.28 8.00 2bp0B1 THR 57 HA -0.19 0.28 0.87 -0.75 4.39 4.59 2bp0B1 THR 57 HB -0.07 0.30 -0.17 -0.04 4.32 4.34 2bp0B1 THR 57 HG23 -0.14 0.03 -0.45 -0.04 1.22 0.62 2bp0B1 PHE 58 H 0.06 0.29 0.14 -0.55 8.34 8.28 2bp0B1 PHE 58 HA -0.02 0.06 0.67 -0.75 4.62 4.57 2bp0B1 PHE 58 HB2 0.09 0.03 0.18 -0.04 3.15 3.41 2bp0B1 PHE 58 HB3 0.07 0.02 -0.02 -0.04 3.06 3.09 2bp0B1 PHE 58 HD2 0.05 0.01 -0.13 -0.04 7.28 7.17 2bp0B1 PHE 58 HE2 0.04 0.04 -0.30 -0.04 7.38 7.12 2bp0B1 PHE 58 HZ 0.05 0.04 -0.18 -0.04 7.32 7.18 2bp0B1 ASN 59 H 0.09 0.53 0.16 -0.55 8.53 8.76 2bp0B1 ASN 59 HA 0.05 0.08 0.39 -0.75 4.76 4.52 2bp0B1 ASN 59 HB2 0.10 0.12 -0.20 -0.04 2.88 2.85 2bp0B1 ASN 59 HB3 0.06 0.04 0.25 -0.04 2.79 3.09 2bp0B1 ASN 59 HD21 0.06 0.07 0.11 -0.04 7.03 7.23 2bp0B1 ASN 59 HD22 0.06 0.05 -0.00 -0.04 7.74 7.81 2bp0B1 GLY 60 H -0.01 0.05 -0.48 -0.55 8.43 7.45 2bp0B1 GLY 60 HA2 -0.04 -0.02 0.21 -0.51 4.01 3.65 2bp0B1 GLY 60 HA3 -0.01 0.09 0.45 -0.51 4.01 4.03 2bp0B1 SER 61 H 0.02 0.30 -0.34 -0.55 8.46 7.89 2bp0B1 SER 61 HA -0.03 0.14 0.78 -0.75 4.49 4.63 2bp0B1 SER 61 HB2 0.02 0.09 -0.02 -0.04 3.95 4.00 2bp0B1 SER 61 HB3 0.02 -0.05 -0.09 -0.04 3.93 3.77 2bp0B1 MET 62 H -0.08 0.22 0.05 -0.55 8.47 8.11 2bp0B1 MET 62 HA -0.12 0.08 0.62 -0.75 4.52 4.35 2bp0B1 MET 62 HB2 -0.31 -0.01 0.02 -0.04 2.15 1.81 2bp0B1 MET 62 HB3 -0.95 -0.08 -0.02 -0.04 2.03 0.94 2bp0B1 MET 62 HG2 -0.56 0.07 0.14 -0.04 2.63 2.24 2bp0B1 MET 62 HG3 -0.26 -0.01 -0.27 -0.04 2.56 1.99 2bp0B1 MET 62 HE3 -0.72 -0.04 -0.11 -0.04 2.10 1.20 2bp0B1 PRO 63 HA 0.26 0.10 0.44 -0.51 4.44 4.72 2bp0B1 PRO 63 HB2 0.06 0.14 0.16 -0.04 2.28 2.60 2bp0B1 PRO 63 HB3 0.20 -0.13 0.11 -0.04 2.02 2.15 2bp0B1 PRO 63 HG2 0.06 0.19 -0.07 -0.04 2.03 2.17 2bp0B1 PRO 63 HG3 0.04 -0.12 -0.06 -0.04 2.03 1.85 2bp0B1 PRO 63 HD2 0.08 0.21 0.47 -0.04 3.68 4.40 2bp0B1 PRO 63 HD3 0.21 -0.14 0.30 -0.04 3.65 3.99 2bp0B1 GLY 64 H 0.14 0.41 0.32 -0.55 8.43 8.75 2bp0B1 GLY 64 HA2 0.16 0.25 0.65 -0.51 4.01 4.56 2bp0B1 GLY 64 HA3 0.21 -0.11 0.29 -0.51 4.01 3.90 2bp0B1 PRO 65 HA 0.09 0.14 0.45 -0.51 4.44 4.60 2bp0B1 PRO 65 HB2 0.09 0.00 -0.05 -0.04 2.28 2.28 2bp0B1 PRO 65 HB3 0.08 0.19 0.06 -0.04 2.02 2.31 2bp0B1 PRO 65 HG2 0.05 -0.06 -0.05 -0.04 2.03 1.93 2bp0B1 PRO 65 HG3 0.07 0.01 -0.02 -0.04 2.03 2.06 2bp0B1 PRO 65 HD2 0.16 -0.05 0.10 -0.04 3.68 3.85 2bp0B1 PRO 65 HD3 0.11 0.24 0.11 -0.04 3.65 4.07 2bp0B1 THR 66 H 0.09 0.21 0.18 -0.55 8.28 8.20 2bp0B1 THR 66 HA 0.09 0.29 0.84 -0.75 4.39 4.86 2bp0B1 THR 66 HB 0.05 -0.04 0.12 -0.04 4.32 4.41 2bp0B1 THR 66 HG23 0.00 -0.01 -0.24 -0.04 1.22 0.93 2bp0B1 LEU 67 H 0.04 0.43 0.31 -0.55 8.37 8.60 2bp0B1 LEU 67 HA -0.03 0.11 0.71 -0.75 4.35 4.39 2bp0B1 LEU 67 HB2 -0.18 -0.04 0.14 -0.04 1.64 1.51 2bp0B1 LEU 67 HB3 -0.68 0.01 -0.13 -0.04 1.64 0.79 2bp0B1 LEU 67 HG -1.28 0.02 -0.11 -0.04 1.64 0.23 2bp0B1 LEU 67 HD13 -0.22 -0.00 -0.28 -0.04 0.93 0.39 2bp0B1 LEU 67 HD23 -0.56 -0.02 -0.15 -0.04 0.89 0.12 2bp0B1 VAL 68 H 0.60 0.22 0.07 -0.55 8.24 8.58 2bp0B1 VAL 68 HA -0.05 0.32 1.11 -0.75 4.13 4.76 2bp0B1 VAL 68 HB -0.38 0.02 0.01 -0.04 2.12 1.73 2bp0B1 VAL 68 HG13 -0.56 0.00 -0.15 -0.04 0.97 0.23 2bp0B1 VAL 68 HG23 -0.41 -0.00 -0.26 -0.04 0.95 0.24 2bp0B1 VAL 69 H -0.03 0.63 0.31 -0.55 8.24 8.60 2bp0B1 VAL 69 HA 0.01 0.16 0.62 -0.75 4.13 4.16 2bp0B1 VAL 69 HB 0.03 -0.05 0.13 -0.04 2.12 2.18 2bp0B1 VAL 69 HG13 0.17 -0.01 -0.28 -0.04 0.97 0.80 2bp0B1 VAL 69 HG23 -0.03 -0.00 -0.23 -0.04 0.95 0.66 2bp0B1 HIS 70 H 0.09 0.12 0.14 -0.55 8.41 8.22 2bp0B1 HIS 70 HA 0.03 0.22 0.91 -0.75 4.63 5.05 2bp0B1 HIS 70 HB2 0.02 -0.08 0.03 -0.04 3.26 3.19 2bp0B1 HIS 70 HB3 0.01 0.08 -0.01 -0.04 3.20 3.24 2bp0B1 HIS 70 HD2 0.02 0.05 -0.17 -0.04 6.97 6.82 2bp0B1 HIS 70 HE1 0.07 -0.17 -0.03 -0.04 7.75 7.58 2bp0B1 GLU 71 H 0.10 0.64 0.12 -0.55 8.60 8.92 2bp0B1 GLU 71 HA 0.02 0.24 0.44 -0.75 4.29 4.23 2bp0B1 GLU 71 HB2 0.07 -0.00 -0.09 -0.04 2.09 2.02 2bp0B1 GLU 71 HB3 0.05 -0.11 0.05 -0.04 1.99 1.94 2bp0B1 GLU 71 HG2 0.01 0.04 -0.19 -0.04 2.34 2.16 2bp0B1 GLU 71 HG3 0.03 -0.03 -0.34 -0.04 2.34 1.96 2bp0B1 GLY 72 H -0.05 0.38 0.14 -0.55 8.43 8.35 2bp0B1 GLY 72 HA2 -0.08 -0.05 0.34 -0.51 4.01 3.71 2bp0B1 GLY 72 HA3 -0.01 0.13 0.74 -0.51 4.01 4.35 2bp0B1 ASP 73 H -0.01 0.46 -0.28 -0.55 8.40 8.03 2bp0B1 ASP 73 HA 0.05 0.07 0.60 -0.75 4.63 4.60 2bp0B1 ASP 73 HB2 -0.01 0.08 0.13 -0.04 2.71 2.88 2bp0B1 ASP 73 HB3 0.00 0.05 0.16 -0.04 2.70 2.87 2bp0B1 TYR 74 H 0.13 0.62 0.44 -0.55 8.29 8.93 2bp0B1 TYR 74 HA -0.22 0.12 0.99 -0.75 4.56 4.69 2bp0B1 TYR 74 HB2 -0.17 -0.03 0.13 -0.04 3.06 2.94 2bp0B1 TYR 74 HB3 -0.20 0.01 -0.09 -0.04 2.98 2.66 2bp0B1 TYR 74 HD2 -0.08 0.01 -0.25 -0.04 7.15 6.78 2bp0B1 TYR 74 HE2 -0.03 0.02 -0.09 -0.04 6.85 6.71 2bp0B1 VAL 75 H -0.64 0.58 0.29 -0.55 8.24 7.92 2bp0B1 VAL 75 HA -0.16 0.22 0.86 -0.75 4.13 4.29 2bp0B1 VAL 75 HB -1.89 -0.04 0.08 -0.04 2.12 0.22 2bp0B1 VAL 75 HG13 -0.42 -0.00 -0.20 -0.04 0.97 0.31 2bp0B1 VAL 75 HG23 -0.36 0.00 -0.16 -0.04 0.95 0.39 2bp0B1 GLN 76 H -0.06 0.66 0.25 -0.55 8.47 8.77 2bp0B1 GLN 76 HA -0.10 0.32 1.09 -0.75 4.36 4.91 2bp0B1 GLN 76 HB2 -0.14 -0.05 -0.16 -0.04 2.15 1.76 2bp0B1 GLN 76 HB3 -0.12 -0.01 0.05 -0.04 2.02 1.90 2bp0B1 GLN 76 HG2 -0.04 -0.04 -0.20 -0.04 2.40 2.08 2bp0B1 GLN 76 HG3 -0.05 0.06 -0.20 -0.04 2.39 2.16 2bp0B1 GLN 76 HE21 0.03 0.00 -0.09 -0.04 6.97 6.87 2bp0B1 GLN 76 HE22 -0.01 -0.02 -0.11 -0.04 7.69 7.51 2bp0B1 LEU 77 H -0.03 0.52 0.22 -0.55 8.37 8.54 2bp0B1 LEU 77 HA 0.09 0.25 1.00 -0.75 4.35 4.93 2bp0B1 LEU 77 HB2 0.01 -0.03 -0.09 -0.04 1.64 1.49 2bp0B1 LEU 77 HB3 0.08 -0.03 0.05 -0.04 1.64 1.70 2bp0B1 LEU 77 HG 0.08 -0.01 -0.63 -0.04 1.64 1.04 2bp0B1 LEU 77 HD13 0.03 0.02 -0.22 -0.04 0.93 0.72 2bp0B1 LEU 77 HD23 0.16 -0.01 -0.21 -0.04 0.89 0.79 2bp0B1 THR 78 H 0.06 0.60 0.40 -0.55 8.28 8.79 2bp0B1 THR 78 HA 0.05 0.30 1.09 -0.75 4.39 5.07 2bp0B1 THR 78 HB 0.04 -0.04 0.29 -0.04 4.32 4.56 2bp0B1 THR 78 HG23 0.03 -0.01 -0.15 -0.04 1.22 1.05 2bp0B1 LEU 79 H 0.07 0.62 0.27 -0.55 8.37 8.78 2bp0B1 LEU 79 HA 0.09 0.23 0.99 -0.75 4.35 4.90 2bp0B1 LEU 79 HB2 0.11 -0.03 -0.09 -0.04 1.64 1.58 2bp0B1 LEU 79 HB3 0.09 -0.00 0.10 -0.04 1.64 1.79 2bp0B1 LEU 79 HG 0.11 0.01 -0.36 -0.04 1.64 1.36 2bp0B1 LEU 79 HD13 0.22 0.02 -0.12 -0.04 0.93 1.01 2bp0B1 LEU 79 HD23 0.15 0.02 -0.27 -0.04 0.89 0.76 2bp0B1 VAL 80 H 0.07 0.61 0.39 -0.55 8.24 8.76 2bp0B1 VAL 80 HA 0.05 0.18 1.00 -0.75 4.13 4.60 2bp0B1 VAL 80 HB 0.04 -0.05 0.14 -0.04 2.12 2.21 2bp0B1 VAL 80 HG13 0.03 -0.00 -0.20 -0.04 0.97 0.75 2bp0B1 VAL 80 HG23 0.04 0.01 -0.17 -0.04 0.95 0.79 2bp0B1 ASN 81 H 0.05 0.76 0.27 -0.55 8.53 9.06 2bp0B1 ASN 81 HA 0.04 0.13 0.95 -0.75 4.76 5.13 2bp0B1 ASN 81 HB2 0.10 -0.06 -0.08 -0.04 2.88 2.80 2bp0B1 ASN 81 HB3 0.07 0.13 0.03 -0.04 2.79 2.98 2bp0B1 ASN 81 HD21 0.07 0.30 -0.01 -0.04 7.03 7.35 2bp0B1 ASN 81 HD22 0.07 0.49 -0.19 -0.04 7.74 8.08 2bp0B1 PRO 82 HA 0.02 0.07 0.36 -0.51 4.44 4.38 2bp0B1 PRO 82 HB2 0.01 -0.07 0.01 -0.04 2.28 2.19 2bp0B1 PRO 82 HB3 0.01 0.03 0.10 -0.04 2.02 2.12 2bp0B1 PRO 82 HG2 0.01 0.11 0.05 -0.04 2.03 2.16 2bp0B1 PRO 82 HG3 0.02 0.02 -0.01 -0.04 2.03 2.01 2bp0B1 PRO 82 HD2 0.01 0.21 0.23 -0.04 3.68 4.09 2bp0B1 PRO 82 HD3 0.02 0.29 0.06 -0.04 3.65 3.97 2bp0B1 ALA 83 H 0.02 0.18 0.21 -0.55 8.40 8.26 2bp0B1 ALA 83 HA 0.02 0.12 0.32 -0.75 4.34 4.04 2bp0B1 ALA 83 HB3 0.01 0.02 0.09 -0.04 1.41 1.49 2bp0B1 THR 84 H 0.01 -0.02 -0.32 -0.55 8.28 7.41 2bp0B1 THR 84 HA 0.01 0.10 0.59 -0.75 4.39 4.34 2bp0B1 THR 84 HB 0.00 0.03 0.09 -0.04 4.32 4.41 2bp0B1 THR 84 HG23 0.01 -0.01 0.03 -0.04 1.22 1.20 2bp0B1 ASN 85 H 0.02 0.45 -0.27 -0.55 8.53 8.18 2bp0B1 ASN 85 HA 0.02 0.08 0.80 -0.75 4.76 4.90 2bp0B1 ASN 85 HB2 0.05 0.19 0.01 -0.04 2.88 3.10 2bp0B1 ASN 85 HB3 0.09 -0.13 0.06 -0.04 2.79 2.76 2bp0B1 ASN 85 HD21 -0.03 0.51 -0.04 -0.04 7.03 7.42 2bp0B1 ASN 85 HD22 0.04 -0.02 -0.01 -0.04 7.74 7.71 2bp0B1 ALA 86 H 0.03 0.00 0.18 -0.55 8.40 8.06 2bp0B1 ALA 86 HA 0.01 0.25 0.74 -0.75 4.34 4.60 2bp0B1 ALA 86 HB3 0.02 -0.02 0.05 -0.04 1.41 1.42 2bp0B1 MET 87 H 0.01 -0.01 0.09 -0.55 8.47 8.01 2bp0B1 MET 87 HA -0.06 0.20 0.83 -0.75 4.52 4.73 2bp0B1 MET 87 HB2 -0.32 -0.00 -0.08 -0.04 2.15 1.71 2bp0B1 MET 87 HB3 -0.08 0.12 0.05 -0.04 2.03 2.08 2bp0B1 MET 87 HG2 -0.03 -0.15 -0.03 -0.04 2.63 2.38 2bp0B1 MET 87 HG3 -0.14 0.04 -0.06 -0.04 2.56 2.36 2bp0B1 MET 87 HE3 0.17 0.02 -0.02 -0.04 2.10 2.23 2bp0B1 PRO 88 HA -0.13 0.30 0.68 -0.51 4.44 4.78 2bp0B1 PRO 88 HB2 -0.09 0.01 -0.12 -0.04 2.28 2.04 2bp0B1 PRO 88 HB3 -0.06 0.00 0.01 -0.04 2.02 1.93 2bp0B1 PRO 88 HG2 -0.13 -0.01 0.01 -0.04 2.03 1.87 2bp0B1 PRO 88 HG3 -0.06 0.03 0.03 -0.04 2.03 1.98 2bp0B1 PRO 88 HD2 -0.08 0.04 0.22 -0.04 3.68 3.82 2bp0B1 PRO 88 HD3 -0.06 0.17 0.19 -0.04 3.65 3.91 2bp0B1 HIS 89 H 0.00 0.57 0.25 -0.55 8.41 8.68 2bp0B1 HIS 89 HA -0.01 0.06 0.59 -0.75 4.63 4.52 2bp0B1 HIS 89 HB2 -0.00 0.05 -0.04 -0.04 3.26 3.22 2bp0B1 HIS 89 HB3 -0.01 -0.04 0.09 -0.04 3.20 3.20 2bp0B1 HIS 89 HD2 -0.03 0.06 -0.14 -0.04 6.97 6.82 2bp0B1 HIS 89 HE1 -0.27 -0.05 -0.11 -0.04 7.75 7.28 2bp0B1 ASN 90 H 0.15 0.19 0.14 -0.55 8.53 8.46 2bp0B1 ASN 90 HA 0.11 0.36 0.29 -0.75 4.76 4.76 2bp0B1 ASN 90 HB2 0.06 -0.02 -0.03 -0.04 2.88 2.84 2bp0B1 ASN 90 HB3 0.05 0.09 -0.20 -0.04 2.79 2.69 2bp0B1 ASN 90 HD21 0.01 0.26 -0.45 -0.04 7.03 6.81 2bp0B1 ASN 90 HD22 0.02 0.06 -0.21 -0.04 7.74 7.57 2bp0B1 VAL 91 H 0.08 0.29 -0.01 -0.55 8.24 8.05 2bp0B1 VAL 91 HA 0.09 0.15 0.25 -0.75 4.13 3.87 2bp0B1 VAL 91 HB 0.13 0.06 -0.23 -0.04 2.12 2.04 2bp0B1 VAL 91 HG13 0.15 -0.00 -0.18 -0.04 0.97 0.90 2bp0B1 VAL 91 HG23 -0.47 -0.01 -0.33 -0.04 0.95 0.10 2bp0B1 ASP 92 H -0.15 0.69 0.09 -0.55 8.40 8.48 2bp0B1 ASP 92 HA -0.05 0.13 0.56 -0.75 4.63 4.51 2bp0B1 ASP 92 HB2 -0.07 0.01 0.01 -0.04 2.71 2.62 2bp0B1 ASP 92 HB3 -0.33 0.11 0.05 -0.04 2.70 2.49 2bp0B1 PHE 93 H 0.05 0.77 0.16 -0.55 8.34 8.77 2bp0B1 PHE 93 HA -0.08 0.11 0.86 -0.75 4.62 4.75 2bp0B1 PHE 93 HB2 -0.60 0.12 0.13 -0.04 3.15 2.76 2bp0B1 PHE 93 HB3 -0.40 -0.12 -0.02 -0.04 3.06 2.47 2bp0B1 PHE 93 HD2 -0.05 0.05 -0.12 -0.04 7.28 7.12 2bp0B1 PHE 93 HE2 -0.18 0.02 -0.17 -0.04 7.38 7.01 2bp0B1 PHE 93 HZ -0.41 0.01 -0.18 -0.04 7.32 6.70 2bp0B1 HIS 94 H 0.02 0.63 0.23 -0.55 8.41 8.74 2bp0B1 HIS 94 HA -0.01 0.05 0.57 -0.75 4.63 4.49 2bp0B1 HIS 94 HB2 0.20 -0.00 0.11 -0.04 3.26 3.53 2bp0B1 HIS 94 HB3 0.20 0.00 0.09 -0.04 3.20 3.45 2bp0B1 HIS 94 HD2 -0.04 -0.08 -0.17 -0.04 6.97 6.62 2bp0B1 HIS 94 HE1 0.10 0.08 0.06 -0.04 7.75 7.95 2bp0B1 GLY 95 H 0.00 0.03 -0.34 -0.55 8.43 7.57 2bp0B1 GLY 95 HA2 -1.41 0.14 0.50 -0.51 4.01 2.73 2bp0B1 GLY 95 HA3 -0.71 -0.02 0.18 -0.51 4.01 2.95 2bp0B1 ALA 96 H -0.30 0.37 -0.49 -0.55 8.40 7.44 2bp0B1 ALA 96 HA -0.36 0.17 0.62 -0.75 4.34 4.02 2bp0B1 ALA 96 HB3 -1.13 0.01 -0.06 -0.04 1.41 0.19 2bp0B1 THR 97 H -0.11 0.16 0.14 -0.55 8.28 7.92 2bp0B1 THR 97 HA -0.07 0.16 0.98 -0.75 4.39 4.72 2bp0B1 THR 97 HB -0.02 -0.02 0.17 -0.04 4.32 4.40 2bp0B1 THR 97 HG23 -0.02 -0.01 -0.05 -0.04 1.22 1.10 2bp0B1 GLY 98 H -0.04 0.13 0.10 -0.55 8.43 8.08 2bp0B1 GLY 98 HA2 -0.01 -0.00 0.37 -0.51 4.01 3.85 2bp0B1 GLY 98 HA3 -0.01 0.24 0.62 -0.51 4.01 4.34 2bp0B1 ALA 99 H -0.00 0.19 0.14 -0.55 8.40 8.19 2bp0B1 ALA 99 HA 0.00 0.09 0.33 -0.75 4.34 4.01 2bp0B1 ALA 99 HB3 0.01 0.06 -0.05 -0.04 1.41 1.38 2bp0B1 LEU 100 H -0.01 0.08 -0.18 -0.55 8.37 7.72 2bp0B1 LEU 100 HA -0.00 0.09 0.25 -0.75 4.35 3.93 2bp0B1 LEU 100 HB2 0.01 -0.01 0.07 -0.04 1.64 1.67 2bp0B1 LEU 100 HB3 0.01 0.09 0.17 -0.04 1.64 1.87 2bp0B1 LEU 100 HG 0.01 -0.12 -0.15 -0.04 1.64 1.34 2bp0B1 LEU 100 HD13 0.02 0.02 -0.05 -0.04 0.93 0.87 2bp0B1 LEU 100 HD23 0.01 0.02 0.01 -0.04 0.89 0.89 2bp0B1 GLY 101 H -0.03 0.14 -0.29 -0.55 8.43 7.70 2bp0B1 GLY 101 HA2 -0.09 0.13 0.15 -0.51 4.01 3.69 2bp0B1 GLY 101 HA3 -0.04 0.05 0.34 -0.51 4.01 3.85 2bp0B1 GLY 102 H -0.01 0.29 -0.41 -0.55 8.43 7.74 2bp0B1 GLY 102 HA2 0.03 -0.04 0.26 -0.51 4.01 3.74 2bp0B1 GLY 102 HA3 0.05 0.19 0.81 -0.51 4.01 4.56 2bp0B1 ALA 103 H 0.01 0.35 -0.12 -0.55 8.40 8.09 2bp0B1 ALA 103 HA 0.04 0.03 0.22 -0.75 4.34 3.87 2bp0B1 ALA 103 HB3 0.01 0.01 -0.01 -0.04 1.41 1.37 2bp0B1 LYS 104 H 0.02 0.35 -0.07 -0.55 8.42 8.17 2bp0B1 LYS 104 HA 0.02 0.07 0.41 -0.75 4.32 4.06 2bp0B1 LYS 104 HB2 0.01 -0.01 0.04 -0.04 1.87 1.87 2bp0B1 LYS 104 HB3 0.01 0.03 0.05 -0.04 1.79 1.84 2bp0B1 LYS 104 HG2 0.01 0.03 -0.01 -0.04 1.46 1.45 2bp0B1 LYS 104 HG3 0.01 -0.00 -0.11 -0.04 1.46 1.31 2bp0B1 LYS 104 HD2 0.01 -0.10 -0.05 -0.04 1.69 1.51 2bp0B1 LYS 104 HD3 0.01 0.03 -0.00 -0.04 1.68 1.67 2bp0B1 LYS 104 HE2 0.01 0.03 0.00 -0.04 2.99 2.99 2bp0B1 LYS 104 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 2bp0B1 LEU 105 H 0.03 0.31 -0.58 -0.55 8.37 7.59 2bp0B1 LEU 105 HA 0.03 0.16 0.65 -0.75 4.35 4.43 2bp0B1 LEU 105 HB2 0.04 0.10 0.00 -0.04 1.64 1.75 2bp0B1 LEU 105 HB3 0.04 0.02 0.12 -0.04 1.64 1.78 2bp0B1 LEU 105 HG 0.02 -0.13 -0.11 -0.04 1.64 1.39 2bp0B1 LEU 105 HD13 0.03 0.00 -0.01 -0.04 0.93 0.92 2bp0B1 LEU 105 HD23 0.02 0.02 -0.15 -0.04 0.89 0.74 2bp0B1 THR 106 H 0.04 0.29 -0.20 -0.55 8.28 7.86 2bp0B1 THR 106 HA 0.05 0.20 0.79 -0.75 4.39 4.68 2bp0B1 THR 106 HB 0.09 -0.06 0.12 -0.04 4.32 4.42 2bp0B1 THR 106 HG23 0.09 -0.01 -0.24 -0.04 1.22 1.03 2bp0B1 ASN 107 H 0.03 0.13 -0.14 -0.55 8.53 8.00 2bp0B1 ASN 107 HA 0.03 0.16 0.64 -0.75 4.76 4.83 2bp0B1 ASN 107 HB2 0.02 0.01 0.12 -0.04 2.88 2.99 2bp0B1 ASN 107 HB3 0.01 -0.02 -0.03 -0.04 2.79 2.70 2bp0B1 ASN 107 HD21 0.01 -0.08 0.00 -0.04 7.03 6.92 2bp0B1 ASN 107 HD22 0.01 0.06 0.05 -0.04 7.74 7.82 2bp0B1 VAL 108 H 0.05 0.69 0.34 -0.55 8.24 8.77 2bp0B1 VAL 108 HA 0.03 0.10 0.93 -0.75 4.13 4.44 2bp0B1 VAL 108 HB 0.05 0.10 -0.18 -0.04 2.12 2.04 2bp0B1 VAL 108 HG13 0.05 0.01 -0.43 -0.04 0.97 0.55 2bp0B1 VAL 108 HG23 0.09 0.02 -0.07 -0.04 0.95 0.94 2bp0B1 ASN 109 H 0.01 0.12 0.07 -0.55 8.53 8.18 2bp0B1 ASN 109 HA -0.01 0.06 0.61 -0.75 4.76 4.66 2bp0B1 ASN 109 HB2 0.01 -0.00 0.01 -0.04 2.88 2.86 2bp0B1 ASN 109 HB3 -0.00 0.09 0.07 -0.04 2.79 2.90 2bp0B1 ASN 109 HD21 -0.00 -0.03 -0.02 -0.04 7.03 6.94 2bp0B1 ASN 109 HD22 0.00 0.02 0.00 -0.04 7.74 7.72 2bp0B1 PRO 110 HA 0.03 0.21 0.31 -0.51 4.44 4.49 2bp0B1 PRO 110 HB2 0.01 -0.05 0.01 -0.04 2.28 2.22 2bp0B1 PRO 110 HB3 0.02 0.16 0.01 -0.04 2.02 2.17 2bp0B1 PRO 110 HG2 0.00 0.07 -0.19 -0.04 2.03 1.87 2bp0B1 PRO 110 HG3 0.01 0.03 -0.44 -0.04 2.03 1.59 2bp0B1 PRO 110 HD2 -0.00 0.04 0.05 -0.04 3.68 3.73 2bp0B1 PRO 110 HD3 -0.02 0.06 -0.19 -0.04 3.65 3.46 2bp0B1 GLY 111 H 0.02 0.15 0.01 -0.55 8.43 8.07 2bp0B1 GLY 111 HA2 0.02 -0.19 0.37 -0.51 4.01 3.70 2bp0B1 GLY 111 HA3 0.01 0.11 0.70 -0.51 4.01 4.33 2bp0B1 GLU 112 H 0.03 0.55 0.04 -0.55 8.60 8.67 2bp0B1 GLU 112 HA 0.02 0.14 0.95 -0.75 4.29 4.64 2bp0B1 GLU 112 HB2 0.03 0.09 0.03 -0.04 2.09 2.19 2bp0B1 GLU 112 HB3 0.02 0.02 0.08 -0.04 1.99 2.07 2bp0B1 GLU 112 HG2 0.02 0.02 -0.14 -0.04 2.34 2.19 2bp0B1 GLU 112 HG3 0.02 0.09 -0.34 -0.04 2.34 2.06 2bp0B1 GLN 113 H 0.03 0.24 0.23 -0.55 8.47 8.42 2bp0B1 GLN 113 HA 0.04 0.29 0.74 -0.75 4.36 4.68 2bp0B1 GLN 113 HB2 0.04 0.05 0.01 -0.04 2.15 2.21 2bp0B1 GLN 113 HB3 0.03 -0.06 -0.08 -0.04 2.02 1.88 2bp0B1 GLN 113 HG2 0.02 -0.04 -0.03 -0.04 2.40 2.31 2bp0B1 GLN 113 HG3 0.03 0.02 -0.21 -0.04 2.39 2.18 2bp0B1 GLN 113 HE21 0.02 -0.01 -0.09 -0.04 6.97 6.84 2bp0B1 GLN 113 HE22 0.02 0.01 -0.14 -0.04 7.69 7.54 2bp0B1 ALA 114 H 0.05 0.50 0.33 -0.55 8.40 8.73 2bp0B1 ALA 114 HA 0.03 0.09 0.59 -0.75 4.34 4.30 2bp0B1 ALA 114 HB3 0.04 0.04 0.00 -0.04 1.41 1.45 2bp0B1 THR 115 H 0.03 0.25 0.19 -0.55 8.28 8.20 2bp0B1 THR 115 HA 0.04 0.35 1.16 -0.75 4.39 5.19 2bp0B1 THR 115 HB 0.02 -0.03 0.07 -0.04 4.32 4.34 2bp0B1 THR 115 HG23 0.01 0.00 -0.27 -0.04 1.22 0.92 2bp0B1 LEU 116 H 0.05 0.68 0.32 -0.55 8.37 8.86 2bp0B1 LEU 116 HA 0.05 0.13 0.89 -0.75 4.35 4.67 2bp0B1 LEU 116 HB2 0.09 0.04 -0.09 -0.04 1.64 1.64 2bp0B1 LEU 116 HB3 0.11 -0.03 0.06 -0.04 1.64 1.74 2bp0B1 LEU 116 HG 0.18 0.01 -0.37 -0.04 1.64 1.41 2bp0B1 LEU 116 HD13 0.08 -0.01 0.01 -0.04 0.93 0.96 2bp0B1 LEU 116 HD23 0.15 0.00 -0.08 -0.04 0.89 0.92 2bp0B1 ARG 117 H 0.04 0.21 0.19 -0.55 8.46 8.35 2bp0B1 ARG 117 HA -0.09 0.45 1.10 -0.75 4.34 5.05 2bp0B1 ARG 117 HB2 -0.03 -0.02 -0.08 -0.04 1.90 1.73 2bp0B1 ARG 117 HB3 0.00 -0.05 0.06 -0.04 1.80 1.77 2bp0B1 ARG 117 HG2 0.02 -0.00 -0.17 -0.04 1.67 1.48 2bp0B1 ARG 117 HG3 -0.09 0.04 -0.16 -0.04 1.67 1.42 2bp0B1 ARG 117 HD2 -0.23 0.01 -0.13 -0.04 3.22 2.83 2bp0B1 ARG 117 HD3 -0.12 0.02 -0.11 -0.04 3.22 2.96 2bp0B1 PHE 118 H -0.39 0.63 0.30 -0.55 8.34 8.33 2bp0B1 PHE 118 HA 0.01 0.09 0.54 -0.75 4.62 4.51 2bp0B1 PHE 118 HB2 -0.09 -0.03 0.10 -0.04 3.15 3.09 2bp0B1 PHE 118 HB3 -0.08 0.06 -0.13 -0.04 3.06 2.87 2bp0B1 PHE 118 HD2 -0.23 0.09 -0.42 -0.04 7.28 6.69 2bp0B1 PHE 118 HE2 -0.94 0.03 -0.26 -0.04 7.38 6.18 2bp0B1 PHE 118 HZ -0.79 -0.01 -0.17 -0.04 7.32 6.30 2bp0B1 LYS 119 H 0.08 0.13 0.16 -0.55 8.42 8.24 2bp0B1 LYS 119 HA -0.67 0.18 0.78 -0.75 4.32 3.86 2bp0B1 LYS 119 HB2 -0.19 -0.03 0.12 -0.04 1.87 1.73 2bp0B1 LYS 119 HB3 -0.11 -0.05 0.18 -0.04 1.79 1.77 2bp0B1 LYS 119 HG2 -0.29 -0.05 -0.24 -0.04 1.46 0.84 2bp0B1 LYS 119 HG3 -0.95 0.18 -0.06 -0.04 1.46 0.58 2bp0B1 LYS 119 HD2 -0.06 -0.04 0.00 -0.04 1.69 1.55 2bp0B1 LYS 119 HD3 -0.09 -0.05 -0.01 -0.04 1.68 1.50 2bp0B1 LYS 119 HE2 -0.16 0.07 -0.03 -0.04 2.99 2.82 2bp0B1 LYS 119 HE3 0.01 0.02 -0.02 -0.04 2.99 2.96 2bp0B1 ALA 120 H -0.33 0.60 0.21 -0.55 8.40 8.33 2bp0B1 ALA 120 HA -0.03 0.17 0.61 -0.75 4.34 4.34 2bp0B1 ALA 120 HB3 -0.12 0.02 -0.01 -0.04 1.41 1.26 2bp0B1 ASP 121 H -0.07 0.40 -0.04 -0.55 8.40 8.14 2bp0B1 ASP 121 HA -0.06 0.02 0.47 -0.75 4.63 4.32 2bp0B1 ASP 121 HB2 -0.03 -0.01 0.14 -0.04 2.71 2.76 2bp0B1 ASP 121 HB3 -0.09 -0.02 -0.04 -0.04 2.70 2.52 2bp0B1 ARG 122 H -0.03 0.24 -0.32 -0.55 8.46 7.81 2bp0B1 ARG 122 HA 0.07 0.10 0.83 -0.75 4.34 4.58 2bp0B1 ARG 122 HB2 0.06 0.04 0.01 -0.04 1.90 1.97 2bp0B1 ARG 122 HB3 0.22 0.06 -0.05 -0.04 1.80 1.99 2bp0B1 ARG 122 HG2 0.06 0.01 -0.05 -0.04 1.67 1.65 2bp0B1 ARG 122 HG3 0.02 -0.07 -0.47 -0.04 1.67 1.10 2bp0B1 ARG 122 HD2 0.01 0.07 -0.09 -0.04 3.22 3.17 2bp0B1 ARG 122 HD3 0.10 0.01 -0.06 -0.04 3.22 3.23 2bp0B1 SER 123 H 0.10 0.08 0.09 -0.55 8.46 8.19 2bp0B1 SER 123 HA 0.17 0.19 0.50 -0.75 4.49 4.60 2bp0B1 SER 123 HB2 0.23 0.13 0.01 -0.04 3.95 4.27 2bp0B1 SER 123 HB3 0.11 -0.03 -0.06 -0.04 3.93 3.90 2bp0B1 GLY 124 H 0.10 0.63 0.38 -0.55 8.43 8.99 2bp0B1 GLY 124 HA2 -1.53 -0.11 0.44 -0.51 4.01 2.30 2bp0B1 GLY 124 HA3 -0.68 0.25 0.89 -0.51 4.01 3.96 2bp0B1 THR 125 H -0.74 0.40 0.29 -0.55 8.28 7.68 2bp0B1 THR 125 HA -0.07 0.20 0.93 -0.75 4.39 4.70 2bp0B1 THR 125 HB -0.09 -0.04 -0.16 -0.04 4.32 3.99 2bp0B1 THR 125 HG23 -0.07 -0.02 -0.14 -0.04 1.22 0.95 2bp0B1 PHE 126 H 0.16 0.58 0.22 -0.55 8.34 8.75 2bp0B1 PHE 126 HA 0.01 0.19 0.88 -0.75 4.62 4.94 2bp0B1 PHE 126 HB2 0.07 -0.06 0.01 -0.04 3.15 3.13 2bp0B1 PHE 126 HB3 0.08 -0.06 -0.15 -0.04 3.06 2.90 2bp0B1 PHE 126 HD2 0.03 0.07 -0.31 -0.04 7.28 7.02 2bp0B1 PHE 126 HE2 -0.03 0.02 -0.22 -0.04 7.38 7.11 2bp0B1 PHE 126 HZ -0.03 -0.06 -0.30 -0.04 7.32 6.88 2bp0B1 VAL 127 H 0.05 0.16 0.10 -0.55 8.24 8.00 2bp0B1 VAL 127 HA -0.15 0.25 0.69 -0.75 4.13 4.16 2bp0B1 VAL 127 HB -0.36 0.03 -0.02 -0.04 2.12 1.74 2bp0B1 VAL 127 HG13 -0.20 -0.00 -0.22 -0.04 0.97 0.51 2bp0B1 VAL 127 HG23 -0.09 -0.04 -0.31 -0.04 0.95 0.48 2bp0B1 TYR 128 H -0.43 0.62 0.29 -0.55 8.29 8.21 2bp0B1 TYR 128 HA -0.46 0.25 0.72 -0.75 4.56 4.32 2bp0B1 TYR 128 HB2 -1.11 0.02 -0.10 -0.04 3.06 1.83 2bp0B1 TYR 128 HB3 -0.80 -0.06 -0.01 -0.04 2.98 2.07 2bp0B1 TYR 128 HD2 -0.49 -0.01 -0.41 -0.04 7.15 6.20 2bp0B1 TYR 128 HE2 -0.84 0.10 -0.25 -0.04 6.85 5.82 2bp0B1 HIS 129 H -0.35 0.56 0.25 -0.55 8.41 8.32 2bp0B1 HIS 129 HA 0.13 0.13 0.59 -0.75 4.63 4.73 2bp0B1 HIS 129 HB2 0.05 0.14 0.19 -0.04 3.26 3.60 2bp0B1 HIS 129 HB3 -0.07 -0.03 0.03 -0.04 3.20 3.08 2bp0B1 HIS 129 HD2 -0.22 -0.05 -0.19 -0.04 6.97 6.46 2bp0B1 HIS 129 HE1 0.09 -0.08 -0.10 -0.04 7.75 7.61 2bp0B1 CYS 130 H 0.33 0.40 0.19 -0.55 8.50 8.87 2bp0B1 CYS 130 HA 0.19 0.09 0.37 -0.75 4.58 4.48 2bp0B1 CYS 130 HB2 0.07 0.04 0.11 -0.04 2.97 3.15 2bp0B1 CYS 130 HB3 0.15 0.02 0.06 -0.04 2.97 3.15 2bp0B1 ALA 131 H 0.09 0.04 -0.13 -0.55 8.40 7.85 2bp0B1 ALA 131 HA 0.11 0.16 0.32 -0.75 4.34 4.17 2bp0B1 ALA 131 HB3 0.14 0.02 -0.05 -0.04 1.41 1.48 2bp0B1 PRO 132 HA -0.05 0.07 0.33 -0.51 4.44 4.29 2bp0B1 PRO 132 HB2 -0.21 0.09 -0.19 -0.04 2.28 1.93 2bp0B1 PRO 132 HB3 -0.18 0.08 -0.15 -0.04 2.02 1.73 2bp0B1 PRO 132 HG2 -0.95 0.05 -0.10 -0.04 2.03 0.99 2bp0B1 PRO 132 HG3 -0.59 0.12 -0.03 -0.04 2.03 1.49 2bp0B1 PRO 132 HD2 -0.14 0.09 -0.21 -0.04 3.68 3.38 2bp0B1 PRO 132 HD3 -0.08 0.06 -0.18 -0.04 3.65 3.41 2bp0B1 GLU 133 H -0.02 0.14 0.10 -0.55 8.60 8.26 2bp0B1 GLU 133 HA 0.01 -0.01 0.30 -0.75 4.29 3.84 2bp0B1 GLU 133 HB2 -0.00 0.03 0.12 -0.04 2.09 2.20 2bp0B1 GLU 133 HB3 -0.01 0.03 0.09 -0.04 1.99 2.06 2bp0B1 GLU 133 HG2 0.00 0.02 -0.10 -0.04 2.34 2.22 2bp0B1 GLU 133 HG3 0.01 -0.06 0.05 -0.04 2.34 2.30 2bp0B1 GLY 134 H 0.02 0.10 0.17 -0.55 8.43 8.17 2bp0B1 GLY 134 HA2 0.03 -0.00 0.36 -0.51 4.01 3.89 2bp0B1 GLY 134 HA3 0.02 0.13 0.43 -0.51 4.01 4.08 2bp0B1 MET 135 H 0.02 0.56 -0.31 -0.55 8.47 8.18 2bp0B1 MET 135 HA 0.21 0.15 0.73 -0.75 4.52 4.85 2bp0B1 MET 135 HB2 0.01 0.09 -0.15 -0.04 2.15 2.06 2bp0B1 MET 135 HB3 0.27 -0.07 0.11 -0.04 2.03 2.30 2bp0B1 MET 135 HG2 0.50 -0.07 0.01 -0.04 2.63 3.03 2bp0B1 MET 135 HG3 0.13 0.17 0.00 -0.04 2.56 2.82 2bp0B1 MET 135 HE3 -0.01 0.07 -0.18 -0.04 2.10 1.93 2bp0B1 VAL 136 H 0.08 0.06 -0.06 -0.55 8.24 7.78 2bp0B1 VAL 136 HA 0.07 0.07 0.16 -0.75 4.13 3.68 2bp0B1 VAL 136 HB 0.07 0.00 0.08 -0.04 2.12 2.23 2bp0B1 VAL 136 HG13 0.08 0.03 -0.11 -0.04 0.97 0.93 2bp0B1 VAL 136 HG23 0.05 -0.04 -0.17 -0.04 0.95 0.75 2bp0B1 PRO 137 HA 0.07 0.09 0.38 -0.51 4.44 4.46 2bp0B1 PRO 137 HB2 0.07 0.06 -0.04 -0.04 2.28 2.33 2bp0B1 PRO 137 HB3 0.03 0.08 0.06 -0.04 2.02 2.15 2bp0B1 PRO 137 HG2 0.07 0.06 -0.00 -0.04 2.03 2.11 2bp0B1 PRO 137 HG3 0.04 0.08 0.03 -0.04 2.03 2.13 2bp0B1 PRO 137 HD2 0.12 0.02 -0.07 -0.04 3.68 3.71 2bp0B1 PRO 137 HD3 0.07 0.11 0.09 -0.04 3.65 3.87 2bp0B1 TRP 138 H 0.39 0.12 -0.32 -0.55 7.97 7.61 2bp0B1 TRP 138 HA 0.07 0.05 0.31 -0.75 4.62 4.30 2bp0B1 TRP 138 HB2 0.22 -0.03 0.03 -0.04 3.23 3.41 2bp0B1 TRP 138 HB3 0.28 0.11 0.04 -0.04 3.23 3.62 2bp0B1 TRP 138 HD1 0.05 -0.00 0.01 -0.04 7.22 7.24 2bp0B1 TRP 138 HE1 0.02 0.03 -0.05 -0.04 10.20 10.16 2bp0B1 TRP 138 HE3 0.19 0.04 -0.04 -0.04 7.59 7.73 2bp0B1 TRP 138 HZ2 0.01 0.10 -0.07 -0.04 7.44 7.44 2bp0B1 TRP 138 HZ3 -0.08 0.00 -0.06 -0.04 7.13 6.95 2bp0B1 TRP 138 HH2 -0.04 -0.10 -0.18 -0.04 7.19 6.83 2bp0B1 HIS 139 H 0.35 0.48 -0.12 -0.55 8.41 8.57 2bp0B1 HIS 139 HA -0.37 0.04 0.44 -0.75 4.63 3.98 2bp0B1 HIS 139 HB2 0.02 0.13 0.06 -0.04 3.26 3.44 2bp0B1 HIS 139 HB3 -0.04 -0.07 -0.02 -0.04 3.20 3.03 2bp0B1 HIS 139 HD2 0.08 0.01 -0.01 -0.04 6.97 7.00 2bp0B1 HIS 139 HE1 -0.34 0.16 -0.03 -0.04 7.75 7.50 2bp0B1 VAL 140 H 0.11 0.45 -0.11 -0.55 8.24 8.14 2bp0B1 VAL 140 HA 0.07 0.03 0.47 -0.75 4.13 3.94 2bp0B1 VAL 140 HB 0.01 0.05 0.13 -0.04 2.12 2.27 2bp0B1 VAL 140 HG13 -0.08 -0.00 -0.20 -0.04 0.97 0.66 2bp0B1 VAL 140 HG23 -0.08 0.03 0.03 -0.04 0.95 0.89 2bp0B1 VAL 141 H 0.10 0.60 0.01 -0.55 8.24 8.40 2bp0B1 VAL 141 HA 0.18 0.02 0.36 -0.75 4.13 3.94 2bp0B1 VAL 141 HB 0.32 0.12 0.15 -0.04 2.12 2.67 2bp0B1 VAL 141 HG13 0.13 -0.00 0.03 -0.04 0.97 1.08 2bp0B1 VAL 141 HG23 0.22 0.03 -0.06 -0.04 0.95 1.09 2bp0B1 SER 142 H -0.04 0.34 -0.42 -0.55 8.46 7.80 2bp0B1 SER 142 HA -0.03 0.08 0.67 -0.75 4.49 4.46 2bp0B1 SER 142 HB2 -0.40 0.04 0.13 -0.04 3.95 3.67 2bp0B1 SER 142 HB3 -0.26 -0.10 0.22 -0.04 3.93 3.76 2bp0B1 GLY 143 H 0.02 0.33 -0.29 -0.55 8.43 7.95 2bp0B1 GLY 143 HA2 -0.24 -0.07 0.24 -0.51 4.01 3.42 2bp0B1 GLY 143 HA3 -0.23 0.21 0.93 -0.51 4.01 4.41 2bp0B1 LEU 144 H -0.03 0.34 0.20 -0.55 8.37 8.33 2bp0B1 LEU 144 HA -0.04 0.08 0.66 -0.75 4.35 4.29 2bp0B1 LEU 144 HB2 -0.03 0.15 0.08 -0.04 1.64 1.80 2bp0B1 LEU 144 HB3 -0.09 -0.20 0.14 -0.04 1.64 1.44 2bp0B1 LEU 144 HG -0.32 0.20 -0.38 -0.04 1.64 1.11 2bp0B1 LEU 144 HD13 -0.27 -0.02 -0.08 -0.04 0.93 0.52 2bp0B1 LEU 144 HD23 -1.01 -0.02 -0.32 -0.04 0.89 -0.50 2bp0B1 SER 145 H 0.25 0.53 0.25 -0.55 8.46 8.95 2bp0B1 SER 145 HA 0.01 0.21 0.74 -0.75 4.49 4.69 2bp0B1 SER 145 HB2 -0.11 0.05 0.19 -0.04 3.95 4.04 2bp0B1 SER 145 HB3 0.05 0.03 -0.06 -0.04 3.93 3.90 2bp0B1 GLY 146 H -0.88 0.62 0.35 -0.55 8.43 7.97 2bp0B1 GLY 146 HA2 -0.26 0.10 0.37 -0.51 4.01 3.71 2bp0B1 GLY 146 HA3 -0.71 0.12 0.33 -0.51 4.01 3.24 2bp0B1 THR 147 H -0.10 0.35 0.03 -0.55 8.28 8.01 2bp0B1 THR 147 HA -0.06 0.26 0.96 -0.75 4.39 4.81 2bp0B1 THR 147 HB -0.00 -0.00 -0.01 -0.04 4.32 4.27 2bp0B1 THR 147 HG23 0.01 -0.01 -0.33 -0.04 1.22 0.85 2bp0B1 LEU 148 H 0.21 0.57 0.23 -0.55 8.37 8.83 2bp0B1 LEU 148 HA 0.11 0.24 0.84 -0.75 4.35 4.79 2bp0B1 LEU 148 HB2 0.34 -0.04 0.02 -0.04 1.64 1.92 2bp0B1 LEU 148 HB3 0.29 -0.03 0.11 -0.04 1.64 1.97 2bp0B1 LEU 148 HG 0.13 0.03 -0.53 -0.04 1.64 1.23 2bp0B1 LEU 148 HD13 -0.02 0.04 -0.18 -0.04 0.93 0.74 2bp0B1 LEU 148 HD23 0.12 -0.03 -0.16 -0.04 0.89 0.79 2bp0B1 MET 149 H 0.03 0.75 0.22 -0.55 8.47 8.93 2bp0B1 MET 149 HA 0.08 0.25 1.05 -0.75 4.52 5.16 2bp0B1 MET 149 HB2 0.00 -0.05 -0.09 -0.04 2.15 1.98 2bp0B1 MET 149 HB3 -0.06 -0.00 0.05 -0.04 2.03 1.98 2bp0B1 MET 149 HG2 0.08 -0.01 -0.35 -0.04 2.63 2.31 2bp0B1 MET 149 HG3 0.20 0.03 -0.22 -0.04 2.56 2.53 2bp0B1 MET 149 HE3 -0.12 0.01 -0.15 -0.04 2.10 1.80 2bp0B1 VAL 150 H 0.17 0.82 0.24 -0.55 8.24 8.92 2bp0B1 VAL 150 HA 0.03 0.20 0.72 -0.75 4.13 4.32 2bp0B1 VAL 150 HB 0.21 -0.06 0.26 -0.04 2.12 2.49 2bp0B1 VAL 150 HG13 0.05 -0.02 -0.38 -0.04 0.97 0.58 2bp0B1 VAL 150 HG23 0.06 0.01 -0.20 -0.04 0.95 0.78 2bp0B1 LEU 151 H -0.06 0.73 0.24 -0.55 8.37 8.74 2bp0B1 LEU 151 HA 0.06 0.07 0.66 -0.75 4.35 4.38 2bp0B1 LEU 151 HB2 -0.15 0.08 0.07 -0.04 1.64 1.60 2bp0B1 LEU 151 HB3 -0.01 0.04 -0.02 -0.04 1.64 1.62 2bp0B1 LEU 151 HG -0.04 -0.05 -0.19 -0.04 1.64 1.33 2bp0B1 LEU 151 HD13 -0.01 0.01 -0.10 -0.04 0.93 0.79 2bp0B1 LEU 151 HD23 -0.06 -0.03 -0.09 -0.04 0.89 0.66 2bp0B1 PRO 152 HA 0.06 0.03 0.49 -0.51 4.44 4.52 2bp0B1 PRO 152 HB2 -0.01 0.10 -0.08 -0.04 2.28 2.24 2bp0B1 PRO 152 HB3 0.02 0.03 0.04 -0.04 2.02 2.08 2bp0B1 PRO 152 HG2 -0.13 0.18 -0.19 -0.04 2.03 1.85 2bp0B1 PRO 152 HG3 0.02 -0.02 -0.03 -0.04 2.03 1.95 2bp0B1 PRO 152 HD2 -0.16 0.03 -0.02 -0.04 3.68 3.49 2bp0B1 PRO 152 HD3 -0.15 0.12 0.17 -0.04 3.65 3.75 2bp0B1 ARG 153 H 0.04 0.14 0.17 -0.55 8.46 8.26 2bp0B1 ARG 153 HA 0.05 0.13 0.37 -0.75 4.34 4.14 2bp0B1 ARG 153 HB2 0.02 -0.01 0.17 -0.04 1.90 2.04 2bp0B1 ARG 153 HB3 -0.01 0.00 0.04 -0.04 1.80 1.79 2bp0B1 ARG 153 HG2 -0.07 0.14 0.07 -0.04 1.67 1.77 2bp0B1 ARG 153 HG3 -0.05 -0.03 0.05 -0.04 1.67 1.59 2bp0B1 ARG 153 HD2 -0.01 -0.08 0.01 -0.04 3.22 3.10 2bp0B1 ARG 153 HD3 -0.03 0.11 -0.01 -0.04 3.22 3.25 2bp0B1 ASP 154 H 0.00 0.04 -0.26 -0.55 8.40 7.63 2bp0B1 ASP 154 HA -0.02 0.14 0.79 -0.75 4.63 4.78 2bp0B1 ASP 154 HB2 -0.01 -0.05 0.01 -0.04 2.71 2.62 2bp0B1 ASP 154 HB3 -0.01 0.06 0.01 -0.04 2.70 2.72 2bp0B1 GLY 155 H 0.01 0.48 -0.53 -0.55 8.43 7.84 2bp0B1 GLY 155 HA2 -0.04 0.02 0.19 -0.51 4.01 3.66 2bp0B1 GLY 155 HA3 -0.04 0.07 0.54 -0.51 4.01 4.06 2bp0B1 LEU 156 H -0.10 0.09 0.14 -0.55 8.37 7.95 2bp0B1 LEU 156 HA -0.21 0.08 0.43 -0.75 4.35 3.89 2bp0B1 LEU 156 HB2 -0.05 0.04 -0.06 -0.04 1.64 1.53 2bp0B1 LEU 156 HB3 -0.07 0.04 -0.06 -0.04 1.64 1.51 2bp0B1 LEU 156 HG -0.29 -0.05 0.00 -0.04 1.64 1.26 2bp0B1 LEU 156 HD13 -0.15 -0.01 -0.16 -0.04 0.93 0.57 2bp0B1 LEU 156 HD23 -1.51 0.01 -0.08 -0.04 0.89 -0.73 2bp0B1 LYS 157 H 0.07 0.26 0.17 -0.55 8.42 8.36 2bp0B1 LYS 157 HA -0.05 0.28 0.85 -0.75 4.32 4.64 2bp0B1 LYS 157 HB2 0.02 0.02 -0.03 -0.04 1.87 1.83 2bp0B1 LYS 157 HB3 -0.04 -0.05 -0.11 -0.04 1.79 1.55 2bp0B1 LYS 157 HG2 -0.02 0.04 -0.41 -0.04 1.46 1.04 2bp0B1 LYS 157 HG3 -0.01 -0.05 -0.15 -0.04 1.46 1.22 2bp0B1 LYS 157 HD2 -0.03 0.14 -0.35 -0.04 1.69 1.41 2bp0B1 LYS 157 HD3 -0.03 0.09 -0.34 -0.04 1.68 1.36 2bp0B1 LYS 157 HE2 -0.02 0.06 -0.25 -0.04 2.99 2.74 2bp0B1 LYS 157 HE3 -0.02 -0.08 -0.10 -0.04 2.99 2.75 2bp0B1 ASP 158 H -0.22 0.54 0.12 -0.55 8.40 8.29 2bp0B1 ASP 158 HA -0.74 0.18 0.66 -0.75 4.63 3.97 2bp0B1 ASP 158 HB2 -1.58 0.04 0.13 -0.04 2.71 1.26 2bp0B1 ASP 158 HB3 -0.73 0.06 0.00 -0.04 2.70 1.99 2bp0B1 PRO 159 HA -0.09 0.15 0.41 -0.51 4.44 4.41 2bp0B1 PRO 159 HB2 -0.02 -0.02 0.04 -0.04 2.28 2.24 2bp0B1 PRO 159 HB3 -0.02 0.05 0.14 -0.04 2.02 2.16 2bp0B1 PRO 159 HG2 0.13 0.02 0.10 -0.04 2.03 2.24 2bp0B1 PRO 159 HG3 -0.11 0.23 0.14 -0.04 2.03 2.25 2bp0B1 PRO 159 HD2 -0.48 0.04 0.18 -0.04 3.68 3.39 2bp0B1 PRO 159 HD3 -1.30 0.13 0.22 -0.04 3.65 2.66 2bp0B1 GLU 160 H -0.12 0.03 -0.28 -0.55 8.60 7.69 2bp0B1 GLU 160 HA -0.02 0.19 0.65 -0.75 4.29 4.35 2bp0B1 GLU 160 HB2 -0.03 -0.06 0.02 -0.04 2.09 1.98 2bp0B1 GLU 160 HB3 -0.02 0.03 0.11 -0.04 1.99 2.08 2bp0B1 GLU 160 HG2 0.01 -0.00 0.00 -0.04 2.34 2.31 2bp0B1 GLU 160 HG3 0.00 0.05 -0.00 -0.04 2.34 2.35 2bp0B1 GLY 161 H -0.08 0.45 -0.38 -0.55 8.43 7.88 2bp0B1 GLY 161 HA2 -0.04 0.10 0.20 -0.51 4.01 3.77 2bp0B1 GLY 161 HA3 -0.03 0.08 0.40 -0.51 4.01 3.96 2bp0B1 LYS 162 H -0.09 -0.11 -0.23 -0.55 8.42 7.44 2bp0B1 LYS 162 HA -0.03 0.18 0.58 -0.75 4.32 4.30 2bp0B1 LYS 162 HB2 -0.07 -0.14 0.01 -0.04 1.87 1.64 2bp0B1 LYS 162 HB3 -0.03 0.11 0.03 -0.04 1.79 1.87 2bp0B1 LYS 162 HG2 -0.01 0.04 -0.02 -0.04 1.46 1.43 2bp0B1 LYS 162 HG3 -0.03 0.04 -0.18 -0.04 1.46 1.25 2bp0B1 PRO 163 HA -0.03 0.29 0.59 -0.51 4.44 4.78 2bp0B1 PRO 163 HB2 -0.01 -0.00 -0.03 -0.04 2.28 2.20 2bp0B1 PRO 163 HB3 -0.02 0.08 0.11 -0.04 2.02 2.15 2bp0B1 PRO 163 HG2 -0.00 -0.02 0.10 -0.04 2.03 2.06 2bp0B1 PRO 163 HG3 -0.02 0.03 0.08 -0.04 2.03 2.08 2bp0B1 PRO 163 HD2 -0.02 0.01 0.22 -0.04 3.68 3.86 2bp0B1 PRO 163 HD3 -0.02 0.20 0.22 -0.04 3.65 4.00 2bp0B1 LEU 164 H -0.01 0.72 0.24 -0.55 8.37 8.77 2bp0B1 LEU 164 HA 0.06 0.13 0.69 -0.75 4.35 4.48 2bp0B1 LEU 164 HB2 0.05 -0.04 -0.28 -0.04 1.64 1.32 2bp0B1 LEU 164 HB3 0.06 -0.04 -0.09 -0.04 1.64 1.54 2bp0B1 LEU 164 HG -0.20 0.01 -0.44 -0.04 1.64 0.98 2bp0B1 LEU 164 HD13 -0.49 -0.00 -0.30 -0.04 0.93 0.10 2bp0B1 LEU 164 HD23 -0.09 0.03 -0.05 -0.04 0.89 0.73 2bp0B1 HIS 165 H -0.06 0.26 0.13 -0.55 8.41 8.20 2bp0B1 HIS 165 HA -0.08 0.08 0.63 -0.75 4.63 4.51 2bp0B1 HIS 165 HB2 -0.18 0.03 0.06 -0.04 3.26 3.13 2bp0B1 HIS 165 HB3 -0.08 0.06 -0.32 -0.04 3.20 2.82 2bp0B1 HIS 165 HD2 -0.09 0.09 -0.48 -0.04 6.97 6.46 2bp0B1 HIS 165 HE1 -0.00 0.01 -0.05 -0.04 7.75 7.66 2bp0B1 TYR 166 H -0.53 0.22 0.13 -0.55 8.29 7.55 2bp0B1 TYR 166 HA -0.18 0.15 0.80 -0.75 4.56 4.58 2bp0B1 TYR 166 HB2 -0.02 0.10 -0.01 -0.04 3.06 3.08 2bp0B1 TYR 166 HB3 -0.03 -0.00 -0.19 -0.04 2.98 2.72 2bp0B1 TYR 166 HD2 -0.03 -0.03 -0.33 -0.04 7.15 6.72 2bp0B1 TYR 166 HE2 -0.01 0.03 -0.12 -0.04 6.85 6.70 2bp0B1 ASP 167 H 0.07 0.55 0.34 -0.55 8.40 8.82 2bp0B1 ASP 167 HA 0.04 0.13 0.76 -0.75 4.63 4.80 2bp0B1 ASP 167 HB2 0.07 0.01 0.17 -0.04 2.71 2.91 2bp0B1 ASP 167 HB3 0.05 0.01 0.15 -0.04 2.70 2.87 2bp0B1 ARG 168 H 0.14 0.30 0.18 -0.55 8.46 8.52 2bp0B1 ARG 168 HA -0.01 0.15 0.73 -0.75 4.34 4.44 2bp0B1 ARG 168 HB2 -0.02 0.06 -0.21 -0.04 1.90 1.69 2bp0B1 ARG 168 HB3 -0.01 -0.08 0.01 -0.04 1.80 1.67 2bp0B1 ARG 168 HG2 -0.61 -0.02 -0.22 -0.04 1.67 0.78 2bp0B1 ARG 168 HG3 -0.31 0.04 0.08 -0.04 1.67 1.44 2bp0B1 ARG 168 HD2 0.03 -0.04 0.02 -0.04 3.22 3.18 2bp0B1 ARG 168 HD3 -0.12 0.05 0.02 -0.04 3.22 3.14 2bp0B1 ALA 169 H -0.13 0.27 0.20 -0.55 8.40 8.20 2bp0B1 ALA 169 HA -0.17 0.17 1.05 -0.75 4.34 4.63 2bp0B1 ALA 169 HB3 -0.13 0.01 0.00 -0.04 1.41 1.25 2bp0B1 TYR 170 H -0.00 0.67 0.42 -0.55 8.29 8.83 2bp0B1 TYR 170 HA -0.00 0.40 0.95 -0.75 4.56 5.15 2bp0B1 TYR 170 HB2 -0.05 -0.09 0.05 -0.04 3.06 2.93 2bp0B1 TYR 170 HB3 -0.03 0.03 0.03 -0.04 2.98 2.97 2bp0B1 TYR 170 HD2 0.01 0.06 -0.11 -0.04 7.15 7.07 2bp0B1 TYR 170 HE2 0.04 0.05 -0.03 -0.04 6.85 6.86 2bp0B1 THR 171 H 0.13 0.58 0.27 -0.55 8.28 8.72 2bp0B1 THR 171 HA 0.00 0.17 1.02 -0.75 4.39 4.83 2bp0B1 THR 171 HB 0.02 -0.04 -0.24 -0.04 4.32 4.02 2bp0B1 THR 171 HG23 0.05 0.03 -0.05 -0.04 1.22 1.22 2bp0B1 ILE 172 H -0.10 0.81 0.32 -0.55 8.25 8.74 2bp0B1 ILE 172 HA -0.14 0.16 0.90 -0.75 4.18 4.35 2bp0B1 ILE 172 HB -0.36 0.03 0.11 -0.04 1.89 1.63 2bp0B1 ILE 172 HG12 -0.17 -0.03 -0.12 -0.04 1.49 1.13 2bp0B1 ILE 172 HG13 -0.12 0.13 -0.31 -0.04 1.21 0.87 2bp0B1 ILE 172 HG23 -0.88 -0.02 -0.18 -0.04 0.93 -0.19 2bp0B1 ILE 172 HD13 -0.14 -0.00 -0.24 -0.04 0.88 0.45 2bp0B1 GLY 173 H -0.04 0.26 0.20 -0.55 8.43 8.31 2bp0B1 GLY 173 HA2 -0.23 0.13 0.88 -0.51 4.01 4.29 2bp0B1 GLY 173 HA3 -0.01 0.05 0.35 -0.51 4.01 3.90 2bp0B1 GLU 174 H -0.29 0.67 0.28 -0.55 8.60 8.71 2bp0B1 GLU 174 HA 0.19 0.23 0.89 -0.75 4.29 4.85 2bp0B1 GLU 174 HB2 0.18 -0.04 -0.14 -0.04 2.09 2.05 2bp0B1 GLU 174 HB3 0.07 0.06 0.08 -0.04 1.99 2.15 2bp0B1 GLU 174 HG2 0.07 -0.03 -0.35 -0.04 2.34 1.99 2bp0B1 GLU 174 HG3 0.24 0.02 -0.25 -0.04 2.34 2.31 2bp0B1 PHE 175 H 0.23 0.65 0.23 -0.55 8.34 8.90 2bp0B1 PHE 175 HA 0.02 0.09 0.92 -0.75 4.62 4.90 2bp0B1 PHE 175 HB2 0.00 -0.02 0.05 -0.04 3.15 3.14 2bp0B1 PHE 175 HB3 -0.00 0.13 -0.15 -0.04 3.06 2.99 2bp0B1 PHE 175 HD2 0.01 0.08 -0.15 -0.04 7.28 7.17 2bp0B1 PHE 175 HE2 -0.02 -0.00 -0.15 -0.04 7.38 7.16 2bp0B1 PHE 175 HZ -0.03 0.06 0.05 -0.04 7.32 7.36 2bp0B1 ASP 176 H 0.05 0.12 0.11 -0.55 8.40 8.14 2bp0B1 ASP 176 HA -0.04 0.16 0.85 -0.75 4.63 4.85 2bp0B1 ASP 176 HB2 -0.11 0.07 -0.02 -0.04 2.71 2.61 2bp0B1 ASP 176 HB3 0.00 -0.02 0.05 -0.04 2.70 2.69 2bp0B1 LEU 177 H -0.14 0.66 0.38 -0.55 8.37 8.71 2bp0B1 LEU 177 HA 0.04 0.23 0.74 -0.75 4.35 4.61 2bp0B1 LEU 177 HB2 -0.04 -0.07 0.03 -0.04 1.64 1.52 2bp0B1 LEU 177 HB3 -0.04 -0.04 -0.04 -0.04 1.64 1.47 2bp0B1 LEU 177 HG 0.02 0.09 -0.22 -0.04 1.64 1.50 2bp0B1 LEU 177 HD13 -0.12 -0.01 -0.14 -0.04 0.93 0.61 2bp0B1 LEU 177 HD23 0.05 0.02 -0.27 -0.04 0.89 0.65 2bp0B1 TYR 178 H 0.17 0.23 0.01 -0.55 8.29 8.15 2bp0B1 TYR 178 HA 0.09 0.08 0.83 -0.75 4.56 4.81 2bp0B1 TYR 178 HB2 0.08 0.01 0.10 -0.04 3.06 3.21 2bp0B1 TYR 178 HB3 0.06 -0.00 -0.07 -0.04 2.98 2.93 2bp0B1 TYR 178 HD2 0.07 0.09 -0.27 -0.04 7.15 7.00 2bp0B1 TYR 178 HE2 0.05 0.01 -0.34 -0.04 6.85 6.52 2bp0B1 ILE 179 H 0.12 0.11 -0.00 -0.55 8.25 7.92 2bp0B1 ILE 179 HA 0.16 0.15 0.70 -0.75 4.18 4.44 2bp0B1 ILE 179 HB -0.04 -0.03 0.10 -0.04 1.89 1.88 2bp0B1 ILE 179 HG12 -0.04 -0.14 -0.09 -0.04 1.49 1.18 2bp0B1 ILE 179 HG13 -0.33 0.02 -0.08 -0.04 1.21 0.78 2bp0B1 ILE 179 HG23 0.12 0.04 0.03 -0.04 0.93 1.08 2bp0B1 ILE 179 HD13 -0.02 0.05 -0.06 -0.04 0.88 0.81 2bp0B1 PRO 180 HA 0.16 0.09 0.49 -0.51 4.44 4.67 2bp0B1 PRO 180 HB2 0.24 -0.04 -0.03 -0.04 2.28 2.41 2bp0B1 PRO 180 HB3 0.13 0.05 0.06 -0.04 2.02 2.22 2bp0B1 PRO 180 HG2 0.21 -0.02 -0.01 -0.04 2.03 2.17 2bp0B1 PRO 180 HG3 0.11 0.11 -0.27 -0.04 2.03 1.94 2bp0B1 PRO 180 HD2 0.32 0.07 0.24 -0.04 3.68 4.27 2bp0B1 PRO 180 HD3 0.18 0.32 0.40 -0.04 3.65 4.51 2bp0B1 LYS 181 H 0.07 0.17 0.19 -0.55 8.42 8.29 2bp0B1 LYS 181 HA -0.02 0.17 0.89 -0.75 4.32 4.61 2bp0B1 LYS 181 HB2 -0.05 -0.03 0.01 -0.04 1.87 1.75 2bp0B1 LYS 181 HB3 -0.12 0.00 -0.13 -0.04 1.79 1.50 2bp0B1 LYS 181 HG2 -0.58 -0.02 -0.35 -0.04 1.46 0.47 2bp0B1 LYS 181 HG3 -0.09 0.03 -0.25 -0.04 1.46 1.11 2bp0B1 LYS 181 HD2 -0.11 -0.03 -0.05 -0.04 1.69 1.46 2bp0B1 LYS 181 HD3 -0.21 0.02 -0.08 -0.04 1.68 1.38 2bp0B1 LYS 181 HE2 -0.64 0.06 -0.03 -0.04 2.99 2.33 2bp0B1 LYS 181 HE3 -0.41 0.00 -0.05 -0.04 2.99 2.49 2bp0B1 GLY 182 H -0.05 0.55 0.16 -0.55 8.43 8.54 2bp0B1 GLY 182 HA2 -0.01 0.17 0.68 -0.51 4.01 4.34 2bp0B1 GLY 182 HA3 -0.03 -0.03 0.34 -0.51 4.01 3.79 2bp0B1 PRO 183 HA -0.02 0.14 0.56 -0.51 4.44 4.61 2bp0B1 PRO 183 HB2 -0.02 -0.00 0.05 -0.04 2.28 2.26 2bp0B1 PRO 183 HB3 -0.01 0.06 0.09 -0.04 2.02 2.12 2bp0B1 PRO 183 HG2 -0.01 0.04 0.09 -0.04 2.03 2.11 2bp0B1 PRO 183 HG3 -0.01 0.07 0.10 -0.04 2.03 2.15 2bp0B1 PRO 183 HD2 -0.02 0.07 0.23 -0.04 3.68 3.93 2bp0B1 PRO 183 HD3 -0.01 0.18 0.20 -0.04 3.65 3.98 2bp0B1 ASP 184 H -0.03 0.07 -0.15 -0.55 8.40 7.75 2bp0B1 ASP 184 HA -0.03 0.17 0.59 -0.75 4.63 4.61 2bp0B1 ASP 184 HB2 -0.03 0.05 0.12 -0.04 2.71 2.81 2bp0B1 ASP 184 HB3 -0.02 0.00 0.07 -0.04 2.70 2.71 2bp0B1 GLY 185 H -0.05 0.39 -0.57 -0.55 8.43 7.65 2bp0B1 GLY 185 HA2 -0.10 0.08 0.24 -0.51 4.01 3.73 2bp0B1 GLY 185 HA3 -0.08 0.10 0.45 -0.51 4.01 3.97 2bp0B1 LYS 186 H -0.08 -0.06 -0.35 -0.55 8.42 7.39 2bp0B1 LYS 186 HA -0.14 0.16 0.72 -0.75 4.32 4.30 2bp0B1 LYS 186 HB2 -0.04 -0.08 -0.04 -0.04 1.87 1.67 2bp0B1 LYS 186 HB3 -0.01 0.08 0.05 -0.04 1.79 1.87 2bp0B1 LYS 186 HG2 -0.04 0.06 -0.07 -0.04 1.46 1.37 2bp0B1 LYS 186 HG3 -0.04 -0.01 -0.16 -0.04 1.46 1.21 2bp0B1 LYS 186 HD2 -0.02 -0.05 -0.03 -0.04 1.69 1.55 2bp0B1 LYS 186 HD3 -0.01 0.04 -0.01 -0.04 1.68 1.66 2bp0B1 LYS 186 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.94 2bp0B1 LYS 186 HE3 -0.02 0.03 -0.02 -0.04 2.99 2.94 2bp0B1 TYR 187 H -0.03 0.11 0.13 -0.55 8.29 7.95 2bp0B1 TYR 187 HA 0.02 0.22 0.66 -0.75 4.56 4.71 2bp0B1 TYR 187 HB2 0.03 -0.10 0.08 -0.04 3.06 3.03 2bp0B1 TYR 187 HB3 0.04 0.12 0.02 -0.04 2.98 3.12 2bp0B1 TYR 187 HD2 0.07 0.08 -0.09 -0.04 7.15 7.17 2bp0B1 TYR 187 HE2 0.05 0.04 0.01 -0.04 6.85 6.90 2bp0B1 LYS 188 H 0.12 0.58 0.20 -0.55 8.42 8.77 2bp0B1 LYS 188 HA -0.11 0.04 0.51 -0.75 4.32 4.01 2bp0B1 LYS 188 HB2 -0.08 0.04 -0.05 -0.04 1.87 1.74 2bp0B1 LYS 188 HB3 -0.59 -0.01 -0.12 -0.04 1.79 1.03 2bp0B1 LYS 188 HG2 -0.09 -0.03 -0.14 -0.04 1.46 1.16 2bp0B1 LYS 188 HG3 -0.01 -0.02 -0.36 -0.04 1.46 1.02 2bp0B1 LYS 188 HD2 0.02 0.06 -0.29 -0.04 1.69 1.44 2bp0B1 LYS 188 HD3 0.10 -0.01 -0.19 -0.04 1.68 1.54 2bp0B1 LYS 188 HE2 -0.21 0.01 -0.09 -0.04 2.99 2.66 2bp0B1 LYS 188 HE3 -0.08 -0.02 -0.06 -0.04 2.99 2.79 2bp0B1 ASP 189 H -0.22 0.17 0.15 -0.55 8.40 7.96 2bp0B1 ASP 189 HA -0.07 0.14 0.77 -0.75 4.63 4.72 2bp0B1 ASP 189 HB2 -0.04 0.06 -0.02 -0.04 2.71 2.67 2bp0B1 ASP 189 HB3 -0.08 -0.04 0.08 -0.04 2.70 2.63 2bp0B1 TYR 190 H 0.12 0.21 0.05 -0.55 8.29 8.12 2bp0B1 TYR 190 HA 0.03 0.15 0.83 -0.75 4.56 4.81 2bp0B1 TYR 190 HB2 0.06 0.03 -0.04 -0.04 3.06 3.07 2bp0B1 TYR 190 HB3 0.05 -0.06 -0.06 -0.04 2.98 2.87 2bp0B1 TYR 190 HD2 0.05 -0.02 -0.13 -0.04 7.15 7.01 2bp0B1 TYR 190 HE2 0.04 0.05 -0.05 -0.04 6.85 6.85 2bp0B1 ALA 191 H 0.14 0.11 0.14 -0.55 8.40 8.24 2bp0B1 ALA 191 HA 0.06 0.15 0.47 -0.75 4.34 4.27 2bp0B1 ALA 191 HB3 0.05 0.00 0.09 -0.04 1.41 1.51 2bp0B1 THR 192 H 0.13 0.03 -0.03 -0.55 8.28 7.87 2bp0B1 THR 192 HA 0.07 0.34 0.88 -0.75 4.39 4.93 2bp0B1 THR 192 HB 0.06 -0.04 0.11 -0.04 4.32 4.41 2bp0B1 THR 192 HG23 0.05 0.04 -0.17 -0.04 1.22 1.10 2bp0B1 LEU 193 H 0.07 0.23 0.10 -0.55 8.37 8.22 2bp0B1 LEU 193 HA 0.12 0.14 0.40 -0.75 4.35 4.26 2bp0B1 LEU 193 HB2 0.02 0.08 0.05 -0.04 1.64 1.75 2bp0B1 LEU 193 HB3 0.07 -0.07 0.12 -0.04 1.64 1.72 2bp0B1 LEU 193 HG 0.18 -0.03 -0.23 -0.04 1.64 1.52 2bp0B1 LEU 193 HD13 -0.06 0.01 -0.10 -0.04 0.93 0.74 2bp0B1 LEU 193 HD23 -0.18 0.01 -0.06 -0.04 0.89 0.62 2bp0B1 ALA 194 H 0.11 0.10 -0.07 -0.55 8.40 7.99 2bp0B1 ALA 194 HA 0.20 0.12 0.30 -0.75 4.34 4.20 2bp0B1 ALA 194 HB3 0.06 0.02 0.05 -0.04 1.41 1.50 2bp0B1 GLU 195 H 0.06 0.05 -0.39 -0.55 8.60 7.77 2bp0B1 GLU 195 HA 0.00 0.09 0.40 -0.75 4.29 4.02 2bp0B1 GLU 195 HB2 0.10 -0.10 0.08 -0.04 2.09 2.12 2bp0B1 GLU 195 HB3 0.18 0.04 -0.03 -0.04 1.99 2.13 2bp0B1 GLU 195 HG2 0.08 0.04 0.07 -0.04 2.34 2.49 2bp0B1 GLU 195 HG3 0.05 -0.00 0.00 -0.04 2.34 2.36 2bp0B1 SER 196 H -0.12 0.39 -0.33 -0.55 8.46 7.86 2bp0B1 SER 196 HA -1.54 0.04 0.53 -0.75 4.49 2.77 2bp0B1 SER 196 HB2 -0.30 -0.03 0.13 -0.04 3.95 3.72 2bp0B1 SER 196 HB3 -0.25 -0.02 0.12 -0.04 3.93 3.74 2bp0B1 TYR 197 H -0.14 0.40 -0.33 -0.55 8.29 7.67 2bp0B1 TYR 197 HA -0.84 0.06 0.04 -0.75 4.56 3.07 2bp0B1 TYR 197 HB2 -1.05 0.04 0.11 -0.04 3.06 2.12 2bp0B1 TYR 197 HB3 -0.44 0.06 0.18 -0.04 2.98 2.74 2bp0B1 TYR 197 HD2 -1.76 -0.01 -0.04 -0.04 7.15 5.30 2bp0B1 TYR 197 HE2 -0.25 -0.02 -0.02 -0.04 6.85 6.52 2bp0B1 GLY 198 H -0.16 0.19 0.01 -0.55 8.43 7.93 2bp0B1 GLY 198 HA2 -0.45 0.06 0.39 -0.51 4.01 3.50 2bp0B1 GLY 198 HA3 -0.16 0.06 0.34 -0.51 4.01 3.74 2bp0B1 ASP 199 H -0.16 0.18 -0.16 -0.55 8.40 7.71 2bp0B1 ASP 199 HA -0.06 0.05 0.40 -0.75 4.63 4.27 2bp0B1 ASP 199 HB2 0.00 0.12 0.09 -0.04 2.71 2.88 2bp0B1 ASP 199 HB3 0.09 -0.01 0.02 -0.04 2.70 2.76 2bp0B1 THR 200 H -0.24 0.40 -0.17 -0.55 8.28 7.72 2bp0B1 THR 200 HA 0.01 0.10 0.49 -0.75 4.39 4.24 2bp0B1 THR 200 HB -0.29 0.07 0.12 -0.04 4.32 4.17 2bp0B1 THR 200 HG23 0.15 0.05 -0.00 -0.04 1.22 1.37 2bp0B1 VAL 201 H -0.46 0.50 -0.08 -0.55 8.24 7.64 2bp0B1 VAL 201 HA -0.23 0.01 0.47 -0.75 4.13 3.62 2bp0B1 VAL 201 HB -0.44 0.12 0.14 -0.04 2.12 1.90 2bp0B1 VAL 201 HG13 -0.18 -0.02 -0.08 -0.04 0.97 0.66 2bp0B1 VAL 201 HG23 -0.80 0.03 0.04 -0.04 0.95 0.18 2bp0B1 GLN 202 H -0.15 0.33 -0.27 -0.55 8.47 7.83 2bp0B1 GLN 202 HA -0.07 0.02 0.44 -0.75 4.36 4.00 2bp0B1 GLN 202 HB2 -0.05 0.15 0.18 -0.04 2.15 2.39 2bp0B1 GLN 202 HB3 -0.03 -0.02 0.02 -0.04 2.02 1.95 2bp0B1 GLN 202 HG2 -0.09 0.12 0.07 -0.04 2.40 2.46 2bp0B1 GLN 202 HG3 -0.04 -0.04 0.03 -0.04 2.39 2.30 2bp0B1 GLN 202 HE21 -0.07 -0.01 -0.05 -0.04 6.97 6.80 2bp0B1 GLN 202 HE22 -0.11 0.02 -0.05 -0.04 7.69 7.51 2bp0B1 VAL 203 H -0.01 0.37 -0.14 -0.55 8.24 7.90 2bp0B1 VAL 203 HA 0.06 0.03 0.47 -0.75 4.13 3.94 2bp0B1 VAL 203 HB 0.15 0.15 0.02 -0.04 2.12 2.40 2bp0B1 VAL 203 HG13 0.24 -0.02 -0.19 -0.04 0.97 0.96 2bp0B1 VAL 203 HG23 0.09 0.04 -0.10 -0.04 0.95 0.95 2bp0B1 MET 204 H -0.08 0.63 -0.06 -0.55 8.47 8.41 2bp0B1 MET 204 HA -0.68 0.00 0.42 -0.75 4.52 3.50 2bp0B1 MET 204 HB2 -0.19 0.09 0.14 -0.04 2.15 2.16 2bp0B1 MET 204 HB3 -0.30 -0.06 -0.05 -0.04 2.03 1.58 2bp0B1 MET 204 HG2 -0.66 -0.04 -0.04 -0.04 2.63 1.86 2bp0B1 MET 204 HG3 -0.19 0.13 0.04 -0.04 2.56 2.49 2bp0B1 MET 204 HE3 -0.02 -0.03 -0.21 -0.04 2.10 1.80 2bp0B1 ARG 205 H -0.09 0.49 -0.28 -0.55 8.46 8.03 2bp0B1 ARG 205 HA -0.06 0.00 0.34 -0.75 4.34 3.87 2bp0B1 ARG 205 HB2 -0.05 0.18 0.13 -0.04 1.90 2.13 2bp0B1 ARG 205 HB3 -0.03 -0.06 0.04 -0.04 1.80 1.70 2bp0B1 ARG 205 HG2 -0.05 -0.07 0.04 -0.04 1.67 1.54 2bp0B1 ARG 205 HG3 -0.08 0.20 0.06 -0.04 1.67 1.81 2bp0B1 ARG 205 HD2 -0.06 -0.02 -0.04 -0.04 3.22 3.07 2bp0B1 ARG 205 HD3 -0.03 -0.02 0.00 -0.04 3.22 3.13 2bp0B1 THR 206 H 0.00 0.37 -0.41 -0.55 8.28 7.70 2bp0B1 THR 206 HA 0.02 0.06 0.62 -0.75 4.39 4.33 2bp0B1 THR 206 HB 0.04 -0.07 0.11 -0.04 4.32 4.37 2bp0B1 THR 206 HG23 0.03 0.03 0.07 -0.04 1.22 1.30 2bp0B1 LEU 207 H 0.01 0.54 -0.38 -0.55 8.37 8.00 2bp0B1 LEU 207 HA 0.10 0.06 0.26 -0.75 4.35 4.02 2bp0B1 LEU 207 HB2 0.05 0.11 0.01 -0.04 1.64 1.77 2bp0B1 LEU 207 HB3 0.07 -0.09 0.17 -0.04 1.64 1.74 2bp0B1 LEU 207 HG 0.01 0.14 -0.32 -0.04 1.64 1.43 2bp0B1 LEU 207 HD13 0.02 -0.03 -0.04 -0.04 0.93 0.84 2bp0B1 LEU 207 HD23 -0.01 0.02 0.01 -0.04 0.89 0.87 2bp0B1 THR 208 H 0.18 0.16 -0.45 -0.55 8.28 7.62 2bp0B1 THR 208 HA 0.09 0.17 0.87 -0.75 4.39 4.76 2bp0B1 THR 208 HB 0.09 -0.04 0.05 -0.04 4.32 4.37 2bp0B1 THR 208 HG23 0.03 0.01 -0.13 -0.04 1.22 1.09 2bp0B1 PRO 209 HA -0.66 0.09 0.46 -0.51 4.44 3.81 2bp0B1 PRO 209 HB2 -0.18 0.01 -0.09 -0.04 2.28 1.97 2bp0B1 PRO 209 HB3 -0.53 -0.02 0.08 -0.04 2.02 1.50 2bp0B1 PRO 209 HG2 -0.07 -0.03 0.00 -0.04 2.03 1.89 2bp0B1 PRO 209 HG3 -0.08 0.00 -0.03 -0.04 2.03 1.88 2bp0B1 PRO 209 HD2 -0.00 0.04 0.15 -0.04 3.68 3.83 2bp0B1 PRO 209 HD3 0.09 0.31 0.02 -0.04 3.65 4.02 2bp0B1 SER 210 H -0.12 0.27 0.40 -0.55 8.46 8.46 2bp0B1 SER 210 HA -0.01 0.13 0.74 -0.75 4.49 4.60 2bp0B1 SER 210 HB2 0.11 -0.01 0.07 -0.04 3.95 4.08 2bp0B1 SER 210 HB3 0.20 0.10 0.15 -0.04 3.93 4.34 2bp0B1 HIS 211 H -0.03 0.32 0.14 -0.55 8.41 8.29 2bp0B1 HIS 211 HA -0.09 0.25 0.78 -0.75 4.63 4.81 2bp0B1 HIS 211 HB2 -0.11 -0.11 -0.03 -0.04 3.26 2.96 2bp0B1 HIS 211 HB3 -0.10 0.11 0.03 -0.04 3.20 3.20 2bp0B1 HIS 211 HD2 -0.11 0.04 -0.02 -0.04 6.97 6.83 2bp0B1 HIS 211 HE1 -1.20 -0.02 -0.08 -0.04 7.75 6.41 2bp0B1 ILE 212 H -0.03 0.68 0.07 -0.55 8.25 8.43 2bp0B1 ILE 212 HA 0.00 0.29 0.64 -0.75 4.18 4.36 2bp0B1 ILE 212 HB -0.07 -0.03 0.00 -0.04 1.89 1.76 2bp0B1 ILE 212 HG12 -0.06 0.01 -0.00 -0.04 1.49 1.40 2bp0B1 ILE 212 HG13 -0.07 -0.06 -0.65 -0.04 1.21 0.39 2bp0B1 ILE 212 HG23 0.00 -0.03 -0.27 -0.04 0.93 0.59 2bp0B1 ILE 212 HD13 -0.04 -0.01 -0.06 -0.04 0.88 0.73 2bp0B1 VAL 213 H 0.09 0.50 0.14 -0.55 8.24 8.42 2bp0B1 VAL 213 HA -0.08 0.29 0.73 -0.75 4.13 4.31 2bp0B1 VAL 213 HB 0.02 0.08 -0.30 -0.04 2.12 1.88 2bp0B1 VAL 213 HG13 -0.02 0.01 -0.24 -0.04 0.97 0.69 2bp0B1 VAL 213 HG23 0.06 0.02 -0.20 -0.04 0.95 0.79 2bp0B1 PHE 214 H -0.03 0.28 0.18 -0.55 8.34 8.21 2bp0B1 PHE 214 HA 0.04 0.24 0.94 -0.75 4.62 5.09 2bp0B1 PHE 214 HB2 -0.01 0.00 0.16 -0.04 3.15 3.26 2bp0B1 PHE 214 HB3 0.00 0.06 -0.03 -0.04 3.06 3.05 2bp0B1 PHE 214 HD2 0.00 0.02 -0.23 -0.04 7.28 7.03 2bp0B1 PHE 214 HE2 0.02 0.09 -0.21 -0.04 7.38 7.24 2bp0B1 PHE 214 HZ -0.14 -0.11 -0.32 -0.04 7.32 6.72 2bp0B1 ASN 215 H 0.27 0.56 0.26 -0.55 8.53 9.07 2bp0B1 ASN 215 HA 0.11 0.22 0.38 -0.75 4.76 4.72 2bp0B1 ASN 215 HB2 0.09 -0.02 -0.24 -0.04 2.88 2.66 2bp0B1 ASN 215 HB3 0.04 0.10 0.26 -0.04 2.79 3.15 2bp0B1 ASN 215 HD21 0.02 0.20 0.21 -0.04 7.03 7.41 2bp0B1 ASN 215 HD22 0.03 0.06 -0.02 -0.04 7.74 7.77 2bp0B1 GLY 216 H 0.06 -0.01 -0.48 -0.55 8.43 7.45 2bp0B1 GLY 216 HA2 -0.18 -0.05 0.19 -0.51 4.01 3.46 2bp0B1 GLY 216 HA3 -0.10 0.16 0.27 -0.51 4.01 3.83 2bp0B1 LYS 217 H 0.00 0.39 -0.17 -0.55 8.42 8.09 2bp0B1 LYS 217 HA -0.05 0.06 0.47 -0.75 4.32 4.05 2bp0B1 LYS 217 HB2 -0.04 -0.04 0.02 -0.04 1.87 1.77 2bp0B1 LYS 217 HB3 -0.05 0.22 -0.00 -0.04 1.79 1.92 2bp0B1 LYS 217 HG2 -0.02 0.02 -0.14 -0.04 1.46 1.27 2bp0B1 LYS 217 HG3 -0.02 -0.02 -0.38 -0.04 1.46 1.00 2bp0B1 VAL 218 H -0.03 0.66 0.30 -0.55 8.24 8.61 2bp0B1 VAL 218 HA -0.07 0.07 0.69 -0.75 4.13 4.08 2bp0B1 VAL 218 HB -0.02 -0.12 0.22 -0.04 2.12 2.16 2bp0B1 VAL 218 HG13 -0.04 -0.00 -0.01 -0.04 0.97 0.88 2bp0B1 VAL 218 HG23 0.02 0.07 0.17 -0.04 0.95 1.17 2bp0B1 GLY 219 H -0.10 0.22 0.34 -0.55 8.43 8.35 2bp0B1 GLY 219 HA2 -0.10 0.00 0.31 -0.51 4.01 3.71 2bp0B1 GLY 219 HA3 -0.05 0.04 0.30 -0.51 4.01 3.78 2bp0B1 ALA 220 H -0.02 0.44 -0.13 -0.55 8.40 8.14 2bp0B1 ALA 220 HA -0.00 0.04 0.29 -0.75 4.34 3.91 2bp0B1 ALA 220 HB3 0.03 0.02 0.10 -0.04 1.41 1.52 2bp0B1 LEU 221 H 0.02 0.05 -0.20 -0.55 8.37 7.69 2bp0B1 LEU 221 HA 0.01 0.47 0.77 -0.75 4.35 4.84 2bp0B1 LEU 221 HB2 0.11 -0.12 0.22 -0.04 1.64 1.80 2bp0B1 LEU 221 HB3 0.03 -0.01 0.26 -0.04 1.64 1.87 2bp0B1 LEU 221 HG 0.10 -0.01 -0.12 -0.04 1.64 1.57 2bp0B1 LEU 221 HD13 0.06 -0.02 -0.02 -0.04 0.93 0.91 2bp0B1 LEU 221 HD23 0.00 0.07 -0.07 -0.04 0.89 0.85 2bp0B1 THR 222 H -0.02 0.51 -0.44 -0.55 8.28 7.78 2bp0B1 THR 222 HA 0.04 0.11 0.75 -0.75 4.39 4.53 2bp0B1 THR 222 HB -0.03 -0.11 0.10 -0.04 4.32 4.23 2bp0B1 THR 222 HG23 -0.36 -0.03 -0.24 -0.04 1.22 0.55 2bp0B1 GLY 223 H 0.14 0.12 0.12 -0.55 8.43 8.27 2bp0B1 GLY 223 HA2 0.07 0.04 0.36 -0.51 4.01 3.96 2bp0B1 GLY 223 HA3 0.04 0.05 0.49 -0.51 4.01 4.09 2bp0B1 ALA 224 H 0.03 0.17 0.25 -0.55 8.40 8.30 2bp0B1 ALA 224 HA 0.03 0.06 0.37 -0.75 4.34 4.04 2bp0B1 ALA 224 HB3 0.02 0.01 0.12 -0.04 1.41 1.52 2bp0B1 ASN 225 H 0.02 0.39 -0.40 -0.55 8.53 7.99 2bp0B1 ASN 225 HA 0.02 0.18 0.81 -0.75 4.76 5.01 2bp0B1 ASN 225 HB2 0.01 0.14 0.17 -0.04 2.88 3.16 2bp0B1 ASN 225 HB3 0.01 0.04 0.27 -0.04 2.79 3.06 2bp0B1 ASN 225 HD21 0.01 -0.07 0.00 -0.04 7.03 6.93 2bp0B1 ASN 225 HD22 0.01 0.08 0.07 -0.04 7.74 7.86 2bp0B1 ALA 226 H 0.04 0.27 -0.62 -0.55 8.40 7.53 2bp0B1 ALA 226 HA 0.03 0.15 0.24 -0.75 4.34 4.01 2bp0B1 ALA 226 HB3 0.08 -0.06 -0.05 -0.04 1.41 1.34 2bp0B1 LEU 227 H -0.05 0.41 0.33 -0.55 8.37 8.51 2bp0B1 LEU 227 HA -0.29 0.11 0.63 -0.75 4.35 4.05 2bp0B1 LEU 227 HB2 -0.20 -0.07 0.08 -0.04 1.64 1.40 2bp0B1 LEU 227 HB3 -0.86 -0.03 0.06 -0.04 1.64 0.77 2bp0B1 LEU 227 HG -0.17 0.08 0.14 -0.04 1.64 1.65 2bp0B1 LEU 227 HD13 -0.37 -0.03 -0.08 -0.04 0.93 0.41 2bp0B1 LEU 227 HD23 -0.51 0.03 0.01 -0.04 0.89 0.38 2bp0B1 THR 228 H 0.04 0.20 0.17 -0.55 8.28 8.14 2bp0B1 THR 228 HA -0.00 0.25 1.00 -0.75 4.39 4.88 2bp0B1 THR 228 HB 0.04 0.00 0.08 -0.04 4.32 4.40 2bp0B1 THR 228 HG23 0.04 0.03 -0.23 -0.04 1.22 1.01 2bp0B1 ALA 229 H -0.06 0.59 0.32 -0.55 8.40 8.70 2bp0B1 ALA 229 HA 0.05 0.10 0.42 -0.75 4.34 4.15 2bp0B1 ALA 229 HB3 -0.13 0.02 -0.09 -0.04 1.41 1.17 2bp0B1 LYS 230 H 0.02 0.22 0.16 -0.55 8.42 8.27 2bp0B1 LYS 230 HA -0.01 0.12 0.97 -0.75 4.32 4.65 2bp0B1 LYS 230 HB2 0.03 -0.03 0.01 -0.04 1.87 1.85 2bp0B1 LYS 230 HB3 0.03 0.10 0.01 -0.04 1.79 1.89 2bp0B1 VAL 231 H 0.04 0.63 0.20 -0.55 8.24 8.57 2bp0B1 VAL 231 HA 0.11 0.01 0.27 -0.75 4.13 3.76 2bp0B1 VAL 231 HB 0.05 -0.08 0.15 -0.04 2.12 2.19 2bp0B1 VAL 231 HG13 0.04 0.02 -0.17 -0.04 0.97 0.82 2bp0B1 VAL 231 HG23 0.10 0.04 -0.42 -0.04 0.95 0.62 2bp0B1 GLY 232 H 0.05 0.62 0.25 -0.55 8.43 8.81 2bp0B1 GLY 232 HA2 0.01 0.00 0.35 -0.51 4.01 3.87 2bp0B1 GLY 232 HA3 0.03 0.10 0.69 -0.51 4.01 4.32 2bp0B1 GLU 233 H 0.09 0.48 -0.02 -0.55 8.60 8.60 2bp0B1 GLU 233 HA 0.06 0.08 0.66 -0.75 4.29 4.33 2bp0B1 GLU 233 HB2 0.07 0.10 0.09 -0.04 2.09 2.31 2bp0B1 GLU 233 HB3 0.14 -0.07 0.11 -0.04 1.99 2.13 2bp0B1 GLU 233 HG2 0.08 0.01 -0.10 -0.04 2.34 2.30 2bp0B1 GLU 233 HG3 0.06 0.02 0.04 -0.04 2.34 2.41 2bp0B1 THR 234 H 0.02 0.15 0.24 -0.55 8.28 8.14 2bp0B1 THR 234 HA -0.06 0.27 0.96 -0.75 4.39 4.81 2bp0B1 THR 234 HB -0.16 -0.14 0.25 -0.04 4.32 4.23 2bp0B1 THR 234 HG23 -0.06 0.01 -0.11 -0.04 1.22 1.02 2bp0B1 VAL 235 H 0.03 0.62 0.40 -0.55 8.24 8.74 2bp0B1 VAL 235 HA 0.09 0.27 1.02 -0.75 4.13 4.76 2bp0B1 VAL 235 HB 0.20 0.07 -0.06 -0.04 2.12 2.28 2bp0B1 VAL 235 HG13 0.34 0.02 -0.13 -0.04 0.97 1.15 2bp0B1 VAL 235 HG23 0.17 0.02 -0.05 -0.04 0.95 1.05 2bp0B1 LEU 236 H -0.02 0.66 0.44 -0.55 8.37 8.91 2bp0B1 LEU 236 HA -0.01 0.29 1.06 -0.75 4.35 4.94 2bp0B1 LEU 236 HB2 -0.46 -0.04 0.00 -0.04 1.64 1.11 2bp0B1 LEU 236 HB3 -0.53 -0.02 0.21 -0.04 1.64 1.26 2bp0B1 LEU 236 HG -0.14 0.02 -0.43 -0.04 1.64 1.05 2bp0B1 LEU 236 HD13 -0.03 0.03 -0.19 -0.04 0.93 0.71 2bp0B1 LEU 236 HD23 -0.57 -0.01 -0.13 -0.04 0.89 0.14 2bp0B1 LEU 237 H 0.05 0.65 0.25 -0.55 8.37 8.78 2bp0B1 LEU 237 HA 0.04 0.21 0.87 -0.75 4.35 4.71 2bp0B1 LEU 237 HB2 0.13 -0.07 0.10 -0.04 1.64 1.77 2bp0B1 LEU 237 HB3 -0.10 0.02 -0.09 -0.04 1.64 1.43 2bp0B1 LEU 237 HG 0.05 -0.02 -0.29 -0.04 1.64 1.34 2bp0B1 LEU 237 HD13 -0.19 -0.01 -0.18 -0.04 0.93 0.52 2bp0B1 LEU 237 HD23 -0.03 0.03 -0.18 -0.04 0.89 0.66 2bp0B1 ILE 238 H 0.03 0.73 0.32 -0.55 8.25 8.78 2bp0B1 ILE 238 HA 0.09 0.20 0.91 -0.75 4.18 4.63 2bp0B1 ILE 238 HB 0.00 0.02 0.22 -0.04 1.89 2.10 2bp0B1 ILE 238 HG12 -0.00 -0.02 -0.10 -0.04 1.49 1.33 2bp0B1 ILE 238 HG13 -0.04 -0.02 -0.13 -0.04 1.21 0.98 2bp0B1 ILE 238 HG23 0.00 -0.00 -0.21 -0.04 0.93 0.68 2bp0B1 ILE 238 HD13 -0.05 -0.00 -0.15 -0.04 0.88 0.64 2bp0B1 HIS 239 H 0.17 0.60 0.25 -0.55 8.41 8.88 2bp0B1 HIS 239 HA -0.01 0.37 0.98 -0.75 4.63 5.21 2bp0B1 HIS 239 HB2 0.21 -0.02 -0.22 -0.04 3.26 3.19 2bp0B1 HIS 239 HB3 0.10 -0.07 0.01 -0.04 3.20 3.20 2bp0B1 HIS 239 HD2 -0.09 0.06 -0.39 -0.04 6.97 6.50 2bp0B1 HIS 239 HE1 -0.45 -0.03 -0.26 -0.04 7.75 6.97 2bp0B1 SER 240 H -0.14 0.58 0.37 -0.55 8.46 8.73 2bp0B1 SER 240 HA -0.02 0.23 0.99 -0.75 4.49 4.93 2bp0B1 SER 240 HB2 -0.13 0.01 -0.09 -0.04 3.95 3.70 2bp0B1 SER 240 HB3 -0.08 -0.01 -0.16 -0.04 3.93 3.63 2bp0B1 GLN 241 H -0.06 0.67 0.19 -0.55 8.47 8.72 2bp0B1 GLN 241 HA -0.20 0.20 0.64 -0.75 4.36 4.24 2bp0B1 GLN 241 HB2 -0.03 -0.04 -0.14 -0.04 2.15 1.90 2bp0B1 GLN 241 HB3 -0.08 0.03 0.10 -0.04 2.02 2.03 2bp0B1 GLN 241 HG2 -0.05 0.00 0.08 -0.04 2.40 2.40 2bp0B1 GLN 241 HG3 -0.05 0.08 -0.10 -0.04 2.39 2.28 2bp0B1 GLN 241 HE21 -0.02 -0.12 -0.01 -0.04 6.97 6.78 2bp0B1 GLN 241 HE22 -0.02 0.01 -0.18 -0.04 7.69 7.46 2bp0B1 ALA 242 H -0.21 0.27 0.09 -0.55 8.40 8.00 2bp0B1 ALA 242 HA -0.07 0.08 0.53 -0.75 4.34 4.13 2bp0B1 ALA 242 HB3 -0.14 0.04 0.03 -0.04 1.41 1.30 2bp0B1 ASN 243 H -0.07 -0.01 -0.15 -0.55 8.53 7.75 2bp0B1 ASN 243 HA -0.03 0.26 0.91 -0.75 4.76 5.14 2bp0B1 ASN 243 HB2 -0.00 -0.01 -0.16 -0.04 2.88 2.67 2bp0B1 ASN 243 HB3 0.04 0.00 -0.08 -0.04 2.79 2.72 2bp0B1 ASN 243 HD21 0.04 0.01 -0.04 -0.04 7.03 6.99 2bp0B1 ASN 243 HD22 0.15 0.01 -0.13 -0.04 7.74 7.72 2bp0B1 ARG 244 H -0.04 0.07 0.07 -0.55 8.46 8.01 2bp0B1 ARG 244 HA 0.01 0.16 0.81 -0.75 4.34 4.57 2bp0B1 ARG 244 HB2 0.06 0.01 -0.22 -0.04 1.90 1.70 2bp0B1 ARG 244 HB3 0.01 -0.03 -0.03 -0.04 1.80 1.72 2bp0B1 ARG 244 HG2 0.02 0.14 -0.02 -0.04 1.67 1.77 2bp0B1 ARG 244 HG3 0.05 0.01 0.10 -0.04 1.67 1.79 2bp0B1 ARG 244 HD2 0.13 0.02 -0.04 -0.04 3.22 3.28 2bp0B1 ARG 244 HD3 0.04 -0.07 -0.04 -0.04 3.22 3.11 2bp0B1 ASP 245 H -0.01 0.13 0.16 -0.55 8.40 8.13 2bp0B1 ASP 245 HA -0.24 0.21 0.52 -0.75 4.63 4.36 2bp0B1 ASP 245 HB2 0.06 -0.02 0.03 -0.04 2.71 2.74 2bp0B1 ASP 245 HB3 -0.26 0.07 0.00 -0.04 2.70 2.47 2bp0B1 THR 246 H -0.39 0.59 0.33 -0.55 8.28 8.27 2bp0B1 THR 246 HA -0.08 0.07 0.50 -0.75 4.39 4.14 2bp0B1 THR 246 HB -0.05 0.13 -0.16 -0.04 4.32 4.19 2bp0B1 THR 246 HG23 -0.20 0.02 -0.15 -0.04 1.22 0.85 2bp0B1 ARG 247 H -0.12 0.05 0.03 -0.55 8.46 7.87 2bp0B1 ARG 247 HA -0.12 0.37 0.99 -0.75 4.34 4.83 2bp0B1 ARG 247 HB2 0.01 0.12 0.06 -0.04 1.90 2.04 2bp0B1 ARG 247 HB3 0.20 0.03 -0.13 -0.04 1.80 1.85 2bp0B1 ARG 247 HG2 -0.01 -0.14 0.05 -0.04 1.67 1.53 2bp0B1 ARG 247 HG3 0.01 -0.08 0.01 -0.04 1.67 1.57 2bp0B1 ARG 247 HD2 0.04 -0.08 -0.29 -0.04 3.22 2.86 2bp0B1 ARG 247 HD3 0.05 0.09 -0.17 -0.04 3.22 3.15 2bp0B1 PRO 248 HA -0.56 0.23 0.42 -0.51 4.44 4.01 2bp0B1 PRO 248 HB2 -1.60 -0.03 -0.16 -0.04 2.28 0.45 2bp0B1 PRO 248 HB3 -0.59 0.05 -0.12 -0.04 2.02 1.32 2bp0B1 PRO 248 HG2 -0.46 0.05 -0.18 -0.04 2.03 1.41 2bp0B1 PRO 248 HG3 -1.14 0.04 -0.17 -0.04 2.03 0.72 2bp0B1 PRO 248 HD2 -0.55 0.07 -0.28 -0.04 3.68 2.88 2bp0B1 PRO 248 HD3 -0.43 0.07 -0.35 -0.04 3.65 2.90 2bp0B1 HIS 249 H -0.48 0.38 0.28 -0.55 8.41 8.05 2bp0B1 HIS 249 HA -0.50 0.18 0.67 -0.75 4.63 4.23 2bp0B1 HIS 249 HB2 -0.16 0.03 -0.10 -0.04 3.26 2.99 2bp0B1 HIS 249 HB3 -0.06 -0.03 -0.01 -0.04 3.20 3.06 2bp0B1 HIS 249 HD2 0.10 -0.09 -0.33 -0.04 6.97 6.61 2bp0B1 HIS 249 HE1 -0.02 -0.03 -0.01 -0.04 7.75 7.64 2bp0B1 LEU 250 H -0.41 0.31 -0.01 -0.55 8.37 7.71 2bp0B1 LEU 250 HA 0.12 0.26 0.93 -0.75 4.35 4.91 2bp0B1 LEU 250 HB2 0.23 -0.03 -0.14 -0.04 1.64 1.66 2bp0B1 LEU 250 HB3 -0.11 -0.02 -0.06 -0.04 1.64 1.41 2bp0B1 LEU 250 HG 0.09 0.03 -0.26 -0.04 1.64 1.45 2bp0B1 LEU 250 HD13 0.25 0.04 -0.17 -0.04 0.93 1.01 2bp0B1 LEU 250 HD23 -0.43 -0.03 -0.11 -0.04 0.89 0.28 2bp0B1 ILE 251 H 0.14 0.62 0.23 -0.55 8.25 8.69 2bp0B1 ILE 251 HA 0.15 0.05 0.36 -0.75 4.18 3.99 2bp0B1 ILE 251 HB 0.15 -0.13 0.21 -0.04 1.89 2.08 2bp0B1 ILE 251 HG12 0.37 0.01 -0.07 -0.04 1.49 1.75 2bp0B1 ILE 251 HG13 0.21 0.08 -0.00 -0.04 1.21 1.46 2bp0B1 ILE 251 HG23 0.14 0.01 -0.05 -0.04 0.93 0.99 2bp0B1 ILE 251 HD13 0.19 -0.00 -0.03 -0.04 0.88 0.99 2bp0B1 GLY 252 H 0.05 0.15 0.22 -0.55 8.43 8.31 2bp0B1 GLY 252 HA2 0.05 -0.01 0.36 -0.51 4.01 3.91 2bp0B1 GLY 252 HA3 0.01 0.11 0.63 -0.51 4.01 4.25 2bp0B1 GLY 253 H -0.08 0.43 -0.38 -0.55 8.43 7.85 2bp0B1 GLY 253 HA2 -0.07 0.13 0.71 -0.51 4.01 4.28 2bp0B1 GLY 253 HA3 -0.41 -0.05 0.22 -0.51 4.01 3.25 2bp0B1 HIS 254 H -1.04 0.19 0.16 -0.55 8.41 7.17 2bp0B1 HIS 254 HA -0.03 0.26 0.68 -0.75 4.63 4.78 2bp0B1 HIS 254 HB2 -0.00 -0.12 -0.18 -0.04 3.26 2.92 2bp0B1 HIS 254 HB3 -0.04 0.06 -0.15 -0.04 3.20 3.02 2bp0B1 HIS 254 HD2 0.02 0.06 -0.15 -0.04 6.97 6.85 2bp0B1 HIS 254 HE1 0.05 -0.01 -0.13 -0.04 7.75 7.61 2bp0B1 GLY 255 H 0.11 0.71 0.06 -0.55 8.43 8.75 2bp0B1 GLY 255 HA2 -0.29 0.16 0.77 -0.51 4.01 4.14 2bp0B1 GLY 255 HA3 -0.65 -0.03 0.23 -0.51 4.01 3.04 2bp0B1 ASP 256 H -0.01 0.47 0.22 -0.55 8.40 8.53 2bp0B1 ASP 256 HA -0.28 -0.04 0.44 -0.75 4.63 3.99 2bp0B1 ASP 256 HB2 -0.05 0.17 0.10 -0.04 2.71 2.89 2bp0B1 ASP 256 HB3 -0.26 0.00 -0.04 -0.04 2.70 2.36 2bp0B1 TRP 257 H -0.06 0.32 0.13 -0.55 7.97 7.82 2bp0B1 TRP 257 HA -0.30 0.33 0.62 -0.75 4.62 4.51 2bp0B1 TRP 257 HB2 -0.17 -0.08 0.05 -0.04 3.23 2.98 2bp0B1 TRP 257 HB3 -0.57 0.04 -0.09 -0.04 3.23 2.57 2bp0B1 TRP 257 HD1 -0.08 -0.05 -0.14 -0.04 7.22 6.91 2bp0B1 TRP 257 HE1 -0.06 -0.00 -0.06 -0.04 10.20 10.03 2bp0B1 TRP 257 HE3 -0.35 0.00 -0.35 -0.04 7.59 6.85 2bp0B1 TRP 257 HZ2 -0.06 -0.02 -0.00 -0.04 7.44 7.31 2bp0B1 TRP 257 HZ3 -0.16 0.11 -0.11 -0.04 7.13 6.93 2bp0B1 TRP 257 HH2 -0.08 -0.02 0.02 -0.04 7.19 7.07 2bp0B1 VAL 258 H -0.23 0.62 0.27 -0.55 8.24 8.35 2bp0B1 VAL 258 HA -0.17 0.25 1.14 -0.75 4.13 4.59 2bp0B1 VAL 258 HB -0.29 -0.02 0.06 -0.04 2.12 1.83 2bp0B1 VAL 258 HG13 -0.52 -0.02 -0.24 -0.04 0.97 0.15 2bp0B1 VAL 258 HG23 -0.77 0.01 -0.24 -0.04 0.95 -0.09 2bp0B1 TRP 259 H 0.37 0.69 0.24 -0.55 7.97 8.73 2bp0B1 TRP 259 HA 0.03 0.19 0.83 -0.75 4.62 4.92 2bp0B1 TRP 259 HB2 0.05 0.02 0.22 -0.04 3.23 3.47 2bp0B1 TRP 259 HB3 -0.03 -0.18 0.07 -0.04 3.23 3.05 2bp0B1 TRP 259 HD1 0.06 0.08 -0.18 -0.04 7.22 7.14 2bp0B1 TRP 259 HE1 0.08 0.45 0.00 -0.04 10.20 10.69 2bp0B1 TRP 259 HE3 0.14 0.08 -0.11 -0.04 7.59 7.67 2bp0B1 TRP 259 HZ2 -0.09 0.29 0.01 -0.04 7.44 7.61 2bp0B1 TRP 259 HZ3 0.05 -0.02 -0.21 -0.04 7.13 6.90 2bp0B1 TRP 259 HH2 -0.11 -0.04 -0.18 -0.04 7.19 6.81 2bp0B1 GLU 260 H 0.09 0.24 0.01 -0.55 8.60 8.39 2bp0B1 GLU 260 HA 0.18 0.07 0.49 -0.75 4.29 4.27 2bp0B1 GLU 260 HB2 0.27 0.18 0.16 -0.04 2.09 2.66 2bp0B1 GLU 260 HB3 0.19 -0.05 0.09 -0.04 1.99 2.18 2bp0B1 GLU 260 HG2 0.12 -0.03 0.11 -0.04 2.34 2.50 2bp0B1 GLU 260 HG3 0.15 0.07 -0.06 -0.04 2.34 2.47 2bp0B1 THR 261 H 0.11 0.03 -0.04 -0.55 8.28 7.83 2bp0B1 THR 261 HA 0.04 0.17 0.71 -0.75 4.39 4.55 2bp0B1 THR 261 HB 0.01 0.07 0.13 -0.04 4.32 4.49 2bp0B1 THR 261 HG23 0.07 -0.00 0.02 -0.04 1.22 1.27 2bp0B1 GLY 262 H 0.10 -0.04 -0.49 -0.55 8.43 7.45 2bp0B1 GLY 262 HA2 -0.10 -0.06 0.39 -0.51 4.01 3.73 2bp0B1 GLY 262 HA3 -0.20 0.51 0.51 -0.51 4.01 4.33 2bp0B1 LYS 263 H -0.03 0.03 -0.12 -0.55 8.42 7.74 2bp0B1 LYS 263 HA -0.48 0.24 1.11 -0.75 4.32 4.43 2bp0B1 LYS 263 HB2 -0.04 -0.08 0.09 -0.04 1.87 1.80 2bp0B1 LYS 263 HB3 -0.10 0.04 0.06 -0.04 1.79 1.74 2bp0B1 LYS 263 HG2 -0.18 0.12 -0.27 -0.04 1.46 1.09 2bp0B1 LYS 263 HG3 -0.11 -0.04 -0.05 -0.04 1.46 1.22 2bp0B1 LYS 263 HD2 -0.43 -0.03 -0.07 -0.04 1.69 1.12 2bp0B1 LYS 263 HD3 -0.69 0.11 -0.08 -0.04 1.68 0.98 2bp0B1 LYS 263 HE2 -0.28 -0.09 0.01 -0.04 2.99 2.59 2bp0B1 LYS 263 HE3 -1.27 -0.06 -0.05 -0.04 2.99 1.57 2bp0B1 PHE 264 H -0.40 0.27 -0.12 -0.55 8.34 7.53 2bp0B1 PHE 264 HA -0.76 0.10 0.06 -0.75 4.62 3.27 2bp0B1 PHE 264 HB2 -0.22 -0.03 -0.05 -0.04 3.15 2.81 2bp0B1 PHE 264 HB3 -0.37 0.03 0.02 -0.04 3.06 2.71 2bp0B1 PHE 264 HD2 -1.27 0.08 -0.03 -0.04 7.28 6.02 2bp0B1 PHE 264 HE2 -0.48 0.01 -0.19 -0.04 7.38 6.68 2bp0B1 PHE 264 HZ -0.27 0.00 -0.17 -0.04 7.32 6.85 2bp0B1 ALA 265 H 0.06 0.06 -0.25 -0.55 8.40 7.73 2bp0B1 ALA 265 HA 0.10 0.12 0.56 -0.75 4.34 4.36 2bp0B1 ALA 265 HB3 0.06 -0.02 0.07 -0.04 1.41 1.48 2bp0B1 ASN 266 H 0.19 0.34 -0.19 -0.55 8.53 8.33 2bp0B1 ASN 266 HA 0.11 0.13 0.78 -0.75 4.76 5.03 2bp0B1 ASN 266 HB2 0.24 0.02 0.06 -0.04 2.88 3.16 2bp0B1 ASN 266 HB3 0.12 0.04 0.06 -0.04 2.79 2.97 2bp0B1 ASN 266 HD21 0.06 -0.05 -0.04 -0.04 7.03 6.96 2bp0B1 ASN 266 HD22 0.07 0.07 0.01 -0.04 7.74 7.85 2bp0B1 PRO 267 HA 0.02 0.16 0.47 -0.51 4.44 4.58 2bp0B1 PRO 267 HB2 -0.02 0.07 0.06 -0.04 2.28 2.36 2bp0B1 PRO 267 HB3 -0.01 0.01 0.16 -0.04 2.02 2.14 2bp0B1 PRO 267 HG2 0.02 -0.03 0.12 -0.04 2.03 2.10 2bp0B1 PRO 267 HG3 0.02 0.02 0.12 -0.04 2.03 2.15 2bp0B1 PRO 267 HD2 0.06 0.01 0.24 -0.04 3.68 3.95 2bp0B1 PRO 267 HD3 0.06 0.18 0.20 -0.04 3.65 4.05 2bp0B1 PRO 268 HA -0.56 0.13 0.72 -0.51 4.44 4.22 2bp0B1 PRO 268 HB2 -0.57 -0.09 -0.05 -0.04 2.28 1.53 2bp0B1 PRO 268 HB3 -2.67 -0.01 -0.14 -0.04 2.02 -0.85 2bp0B1 PRO 268 HG2 -0.75 -0.07 0.01 -0.04 2.03 1.19 2bp0B1 PRO 268 HG3 -0.98 0.07 -0.00 -0.04 2.03 1.08 2bp0B1 PRO 268 HD2 -0.30 -0.05 0.14 -0.04 3.68 3.44 2bp0B1 PRO 268 HD3 -0.05 0.36 0.18 -0.04 3.65 4.10 2bp0B1 GLN 269 H -0.19 0.49 0.38 -0.55 8.47 8.61 2bp0B1 GLN 269 HA 0.05 0.18 0.92 -0.75 4.36 4.75 2bp0B1 GLN 269 HB2 -0.07 -0.05 0.18 -0.04 2.15 2.17 2bp0B1 GLN 269 HB3 -0.05 0.05 0.08 -0.04 2.02 2.05 2bp0B1 GLN 269 HG2 -0.00 0.08 0.01 -0.04 2.40 2.45 2bp0B1 GLN 269 HG3 -0.02 0.00 0.01 -0.04 2.39 2.34 2bp0B1 GLN 269 HE21 0.02 -0.00 0.02 -0.04 6.97 6.97 2bp0B1 GLN 269 HE22 0.01 -0.05 0.03 -0.04 7.69 7.64 2bp0B1 ARG 270 H -0.15 0.16 0.21 -0.55 8.46 8.12 2bp0B1 ARG 270 HA -0.62 0.36 1.00 -0.75 4.34 4.32 2bp0B1 ARG 270 HB2 -0.93 0.03 0.16 -0.04 1.90 1.11 2bp0B1 ARG 270 HB3 -1.97 -0.01 0.06 -0.04 1.80 -0.16 2bp0B1 ARG 270 HG2 -0.22 -0.03 0.09 -0.04 1.67 1.47 2bp0B1 ARG 270 HG3 -0.28 -0.00 -0.06 -0.04 1.67 1.29 2bp0B1 ARG 270 HD2 -0.31 -0.00 0.02 -0.04 3.22 2.88 2bp0B1 ARG 270 HD3 -0.12 -0.02 0.01 -0.04 3.22 3.05 2bp0B1 ASP 271 H -0.42 0.32 0.29 -0.55 8.40 8.04 2bp0B1 ASP 271 HA -0.22 0.00 0.28 -0.75 4.63 3.94 2bp0B1 ASP 271 HB2 -0.15 0.17 0.05 -0.04 2.71 2.73 2bp0B1 ASP 271 HB3 -0.16 -0.03 0.18 -0.04 2.70 2.65 2bp0B1 LEU 272 H -0.12 0.27 -0.23 -0.55 8.37 7.74 2bp0B1 LEU 272 HA 0.07 0.05 0.31 -0.75 4.35 4.03 2bp0B1 LEU 272 HB2 0.01 -0.08 -0.07 -0.04 1.64 1.46 2bp0B1 LEU 272 HB3 0.28 0.05 -0.18 -0.04 1.64 1.75 2bp0B1 LEU 272 HG -0.11 0.05 -0.24 -0.04 1.64 1.30 2bp0B1 LEU 272 HD13 0.02 -0.01 -0.06 -0.04 0.93 0.84 2bp0B1 LEU 272 HD23 0.00 0.02 -0.11 -0.04 0.89 0.77 2bp0B1 GLU 273 H 0.16 0.12 0.21 -0.55 8.60 8.54 2bp0B1 GLU 273 HA 0.19 0.18 0.85 -0.75 4.29 4.76 2bp0B1 GLU 273 HB2 0.16 0.00 0.09 -0.04 2.09 2.31 2bp0B1 GLU 273 HB3 0.15 0.05 0.15 -0.04 1.99 2.30 2bp0B1 GLU 273 HG2 0.08 -0.04 0.18 -0.04 2.34 2.52 2bp0B1 GLU 273 HG3 0.04 0.02 0.01 -0.04 2.34 2.38 2bp0B1 THR 274 H 0.21 0.16 0.11 -0.55 8.28 8.21 2bp0B1 THR 274 HA -0.10 0.35 0.77 -0.75 4.39 4.66 2bp0B1 THR 274 HB -0.01 -0.08 0.03 -0.04 4.32 4.22 2bp0B1 THR 274 HG23 -0.11 0.05 -0.16 -0.04 1.22 0.96 2bp0B1 TRP 275 H -0.49 0.51 0.08 -0.55 7.97 7.53 2bp0B1 TRP 275 HA 0.07 0.18 0.82 -0.75 4.62 4.94 2bp0B1 TRP 275 HB2 0.07 -0.11 0.08 -0.04 3.23 3.24 2bp0B1 TRP 275 HB3 0.05 0.00 -0.07 -0.04 3.23 3.17 2bp0B1 TRP 275 HD1 0.03 0.03 -0.24 -0.04 7.22 7.00 2bp0B1 TRP 275 HE1 0.12 0.03 -0.23 -0.04 10.20 10.07 2bp0B1 TRP 275 HE3 0.04 -0.13 -0.57 -0.04 7.59 6.89 2bp0B1 TRP 275 HZ2 0.23 0.01 -0.24 -0.04 7.44 7.40 2bp0B1 TRP 275 HZ3 -0.03 0.10 -0.41 -0.04 7.13 6.75 2bp0B1 TRP 275 HH2 0.02 0.02 -0.35 -0.04 7.19 6.85 2bp0B1 PHE 276 H 0.40 0.17 0.08 -0.55 8.34 8.45 2bp0B1 PHE 276 HA -0.03 0.28 0.98 -0.75 4.62 5.09 2bp0B1 PHE 276 HB2 0.04 -0.01 -0.21 -0.04 3.15 2.93 2bp0B1 PHE 276 HB3 0.06 -0.04 0.05 -0.04 3.06 3.09 2bp0B1 PHE 276 HD2 0.00 -0.00 -0.13 -0.04 7.28 7.11 2bp0B1 PHE 276 HE2 0.00 -0.02 -0.13 -0.04 7.38 7.19 2bp0B1 PHE 276 HZ 0.00 -0.03 -0.06 -0.04 7.32 7.20 2bp0B1 ILE 277 H -0.38 0.57 0.20 -0.55 8.25 8.09 2bp0B1 ILE 277 HA -0.10 0.25 0.81 -0.75 4.18 4.38 2bp0B1 ILE 277 HB -0.24 -0.10 0.07 -0.04 1.89 1.58 2bp0B1 ILE 277 HG12 -0.17 -0.08 -0.22 -0.04 1.49 0.98 2bp0B1 ILE 277 HG13 -0.12 0.01 -0.15 -0.04 1.21 0.91 2bp0B1 ILE 277 HG23 -0.05 0.04 -0.24 -0.04 0.93 0.63 2bp0B1 ILE 277 HD13 0.17 0.03 -0.11 -0.04 0.88 0.93 2bp0B1 ARG 278 H -0.15 0.20 -0.04 -0.55 8.46 7.92 2bp0B1 ARG 278 HA -0.33 -0.04 0.45 -0.75 4.34 3.67 2bp0B1 ARG 278 HB2 -0.02 0.03 -0.04 -0.04 1.90 1.82 2bp0B1 ARG 278 HB3 0.00 0.11 -0.10 -0.04 1.80 1.78 2bp0B1 ARG 278 HG2 0.16 -0.00 -0.04 -0.04 1.67 1.75 2bp0B1 ARG 278 HG3 0.08 -0.06 -0.10 -0.04 1.67 1.56 2bp0B1 ARG 278 HD2 0.05 0.03 -0.02 -0.04 3.22 3.25 2bp0B1 ARG 278 HD3 0.07 0.03 -0.03 -0.04 3.22 3.24 2bp0B1 GLY 279 H -0.09 -0.01 -0.07 -0.55 8.43 7.72 2bp0B1 GLY 279 HA2 -0.06 0.14 0.18 -0.51 4.01 3.76 2bp0B1 GLY 279 HA3 -0.03 -0.05 -0.17 -0.51 4.01 3.25 2bp0B1 GLY 280 H -0.02 0.28 0.17 -0.55 8.43 8.31 2bp0B1 GLY 280 HA2 0.10 0.04 0.35 -0.51 4.01 3.99 2bp0B1 GLY 280 HA3 0.09 0.09 0.68 -0.51 4.01 4.36 2bp0B1 SER 281 H -0.01 0.41 0.20 -0.55 8.46 8.52 2bp0B1 SER 281 HA 0.08 0.03 0.65 -0.75 4.49 4.49 2bp0B1 SER 281 HB2 -0.01 0.07 0.11 -0.04 3.95 4.09 2bp0B1 SER 281 HB3 0.02 0.03 -0.35 -0.04 3.93 3.59 2bp0B1 ALA 282 H -0.05 0.33 0.15 -0.55 8.40 8.28 2bp0B1 ALA 282 HA -0.00 0.24 0.88 -0.75 4.34 4.71 2bp0B1 ALA 282 HB3 -0.05 -0.01 -0.27 -0.04 1.41 1.04 2bp0B1 GLY 283 H 0.07 0.49 0.28 -0.55 8.43 8.73 2bp0B1 GLY 283 HA2 0.02 0.14 0.83 -0.51 4.01 4.49 2bp0B1 GLY 283 HA3 0.13 0.06 0.36 -0.51 4.01 4.05 2bp0B1 ALA 284 H 0.18 0.45 0.25 -0.55 8.40 8.73 2bp0B1 ALA 284 HA 0.16 0.33 0.90 -0.75 4.34 4.97 2bp0B1 ALA 284 HB3 0.19 0.00 -0.10 -0.04 1.41 1.46 2bp0B1 ALA 285 H 0.13 0.54 0.27 -0.55 8.40 8.79 2bp0B1 ALA 285 HA -0.06 0.21 1.01 -0.75 4.34 4.74 2bp0B1 ALA 285 HB3 -0.46 -0.01 -0.03 -0.04 1.41 0.88 2bp0B1 LEU 286 H 0.03 0.66 0.32 -0.55 8.37 8.84 2bp0B1 LEU 286 HA 0.07 0.39 1.01 -0.75 4.35 5.06 2bp0B1 LEU 286 HB2 0.19 -0.08 0.18 -0.04 1.64 1.89 2bp0B1 LEU 286 HB3 0.11 0.01 -0.03 -0.04 1.64 1.69 2bp0B1 LEU 286 HG 0.33 -0.03 -0.19 -0.04 1.64 1.71 2bp0B1 LEU 286 HD13 0.29 -0.00 -0.14 -0.04 0.93 1.03 2bp0B1 LEU 286 HD23 0.16 0.04 -0.20 -0.04 0.89 0.84 2bp0B1 TYR 287 H 0.04 0.60 0.34 -0.55 8.29 8.72 2bp0B1 TYR 287 HA -0.15 0.03 0.78 -0.75 4.56 4.47 2bp0B1 TYR 287 HB2 -0.16 0.09 -0.04 -0.04 3.06 2.92 2bp0B1 TYR 287 HB3 -0.35 -0.02 0.02 -0.04 2.98 2.58 2bp0B1 TYR 287 HD2 -0.88 -0.06 -0.07 -0.04 7.15 6.10 2bp0B1 TYR 287 HE2 -0.29 0.01 -0.07 -0.04 6.85 6.45 2bp0B1 THR 288 H -0.76 0.19 0.11 -0.55 8.28 7.26 2bp0B1 THR 288 HA -0.28 0.28 0.87 -0.75 4.39 4.50 2bp0B1 THR 288 HB -0.29 -0.03 0.09 -0.04 4.32 4.05 2bp0B1 THR 288 HG23 -0.10 0.04 -0.32 -0.04 1.22 0.80 2bp0B1 PHE 289 H -0.08 0.46 0.19 -0.55 8.34 8.35 2bp0B1 PHE 289 HA -0.24 0.03 0.41 -0.75 4.62 4.06 2bp0B1 PHE 289 HB2 -0.06 0.07 0.05 -0.04 3.15 3.17 2bp0B1 PHE 289 HB3 -0.02 0.06 -0.12 -0.04 3.06 2.93 2bp0B1 PHE 289 HD2 -0.17 0.07 -0.03 -0.04 7.28 7.11 2bp0B1 PHE 289 HE2 -0.56 0.01 -0.15 -0.04 7.38 6.64 2bp0B1 PHE 289 HZ -0.09 -0.01 -0.19 -0.04 7.32 7.00 2bp0B1 LYS 290 H 0.15 0.09 0.23 -0.55 8.42 8.34 2bp0B1 LYS 290 HA 0.01 0.14 0.89 -0.75 4.32 4.60 2bp0B1 LYS 290 HB2 0.04 0.02 0.07 -0.04 1.87 1.96 2bp0B1 LYS 290 HB3 -0.03 -0.02 0.06 -0.04 1.79 1.76 2bp0B1 LYS 290 HG2 -0.06 -0.01 -0.01 -0.04 1.46 1.34 2bp0B1 LYS 290 HG3 -0.12 0.13 -0.24 -0.04 1.46 1.19 2bp0B1 LYS 290 HD2 -0.01 0.02 -0.00 -0.04 1.69 1.65 2bp0B1 LYS 290 HD3 -0.04 -0.03 -0.00 -0.04 1.68 1.57 2bp0B1 LYS 290 HE2 -0.06 -0.02 -0.02 -0.04 2.99 2.85 2bp0B1 LYS 290 HE3 -0.11 0.03 -0.03 -0.04 2.99 2.84 2bp0B1 GLN 291 H 0.28 0.08 0.15 -0.55 8.47 8.43 2bp0B1 GLN 291 HA -0.01 0.21 0.78 -0.75 4.36 4.59 2bp0B1 GLN 291 HB2 0.27 0.01 -0.00 -0.04 2.15 2.39 2bp0B1 GLN 291 HB3 -0.06 0.09 0.06 -0.04 2.02 2.08 2bp0B1 GLN 291 HG2 -0.10 -0.12 -0.31 -0.04 2.40 1.83 2bp0B1 GLN 291 HG3 -0.11 0.05 -0.02 -0.04 2.39 2.27 2bp0B1 GLN 291 HE21 -1.08 0.21 0.16 -0.04 6.97 6.23 2bp0B1 GLN 291 HE22 -0.42 -0.00 -0.02 -0.04 7.69 7.21 2bp0B1 PRO 292 HA 0.21 0.11 0.35 -0.51 4.44 4.60 2bp0B1 PRO 292 HB2 0.16 0.06 -0.06 -0.04 2.28 2.40 2bp0B1 PRO 292 HB3 0.15 -0.10 -0.46 -0.04 2.02 1.56 2bp0B1 PRO 292 HG2 0.44 0.00 -0.14 -0.04 2.03 2.29 2bp0B1 PRO 292 HG3 0.28 0.04 -0.37 -0.04 2.03 1.93 2bp0B1 PRO 292 HD2 0.33 0.01 0.07 -0.04 3.68 4.06 2bp0B1 PRO 292 HD3 0.16 0.27 -0.34 -0.04 3.65 3.69 2bp0B1 GLY 293 H 0.16 0.63 0.32 -0.55 8.43 8.98 2bp0B1 GLY 293 HA2 0.07 -0.02 0.30 -0.51 4.01 3.84 2bp0B1 GLY 293 HA3 0.07 0.20 0.81 -0.51 4.01 4.58 2bp0B1 VAL 294 H -0.02 0.15 0.15 -0.55 8.24 7.97 2bp0B1 VAL 294 HA 0.08 0.20 0.92 -0.75 4.13 4.58 2bp0B1 VAL 294 HB -0.08 -0.03 0.16 -0.04 2.12 2.13 2bp0B1 VAL 294 HG13 -0.19 0.01 -0.12 -0.04 0.97 0.63 2bp0B1 VAL 294 HG23 -0.03 -0.02 -0.00 -0.04 0.95 0.86 2bp0B1 TYR 295 H 0.35 0.83 0.35 -0.55 8.29 9.27 2bp0B1 TYR 295 HA 0.10 0.18 0.81 -0.75 4.56 4.90 2bp0B1 TYR 295 HB2 0.18 -0.04 0.05 -0.04 3.06 3.20 2bp0B1 TYR 295 HB3 0.19 0.04 -0.01 -0.04 2.98 3.16 2bp0B1 TYR 295 HD2 0.11 0.09 -0.24 -0.04 7.15 7.08 2bp0B1 TYR 295 HE2 0.19 0.09 -0.35 -0.04 6.85 6.73 2bp0B1 ALA 296 H 0.21 0.18 0.22 -0.55 8.40 8.47 2bp0B1 ALA 296 HA 0.33 0.33 1.05 -0.75 4.34 5.29 2bp0B1 ALA 296 HB3 0.19 -0.01 0.07 -0.04 1.41 1.62 2bp0B1 TYR 297 H 0.30 0.61 0.11 -0.55 8.29 8.76 2bp0B1 TYR 297 HA 0.11 0.27 0.88 -0.75 4.56 5.06 2bp0B1 TYR 297 HB2 0.14 0.00 -0.19 -0.04 3.06 2.98 2bp0B1 TYR 297 HB3 0.16 -0.03 -0.04 -0.04 2.98 3.03 2bp0B1 TYR 297 HD2 0.05 -0.00 -0.21 -0.04 7.15 6.95 2bp0B1 TYR 297 HE2 0.01 -0.01 -0.24 -0.04 6.85 6.57 2bp0B1 LEU 298 H -0.20 0.61 0.27 -0.55 8.37 8.50 2bp0B1 LEU 298 HA -0.01 0.16 0.82 -0.75 4.35 4.56 2bp0B1 LEU 298 HB2 -0.28 0.14 0.12 -0.04 1.64 1.57 2bp0B1 LEU 298 HB3 -0.19 -0.03 -0.14 -0.04 1.64 1.24 2bp0B1 LEU 298 HG 0.02 -0.03 -0.21 -0.04 1.64 1.39 2bp0B1 LEU 298 HD13 -0.12 0.03 -0.42 -0.04 0.93 0.38 2bp0B1 LEU 298 HD23 -0.23 -0.01 -0.12 -0.04 0.89 0.49 2bp0B1 ASN 299 H -0.13 0.56 0.20 -0.55 8.53 8.61 2bp0B1 ASN 299 HA -0.12 0.05 0.45 -0.75 4.76 4.38 2bp0B1 ASN 299 HB2 0.04 0.02 0.02 -0.04 2.88 2.91 2bp0B1 ASN 299 HB3 -0.11 0.12 0.15 -0.04 2.79 2.91 2bp0B1 ASN 299 HD21 -0.02 0.07 0.00 -0.04 7.03 7.04 2bp0B1 ASN 299 HD22 -0.01 0.06 -0.05 -0.04 7.74 7.70 2bp0B1 HIS 300 H -0.03 0.60 0.14 -0.55 8.41 8.58 2bp0B1 HIS 300 HA -0.09 0.13 0.42 -0.75 4.63 4.34 2bp0B1 HIS 300 HB2 -0.17 0.11 -0.02 -0.04 3.26 3.15 2bp0B1 HIS 300 HB3 -0.13 0.01 0.07 -0.04 3.20 3.11 2bp0B1 HIS 300 HD2 -0.85 0.02 -0.10 -0.04 6.97 5.99 2bp0B1 HIS 300 HE1 -0.09 -0.02 0.01 -0.04 7.75 7.61 2bp0B1 ASN 301 H -0.01 0.07 -0.42 -0.55 8.53 7.62 2bp0B1 ASN 301 HA 0.03 0.17 0.66 -0.75 4.76 4.87 2bp0B1 ASN 301 HB2 0.02 0.10 0.10 -0.04 2.88 3.06 2bp0B1 ASN 301 HB3 -0.01 -0.01 0.13 -0.04 2.79 2.87 2bp0B1 ASN 301 HD21 0.01 0.04 0.01 -0.04 7.03 7.05 2bp0B1 ASN 301 HD22 0.02 0.07 0.02 -0.04 7.74 7.81 2bp0B1 LEU 302 H -0.01 0.28 -0.12 -0.55 8.37 7.97 2bp0B1 LEU 302 HA -0.03 0.15 0.33 -0.75 4.35 4.04 2bp0B1 LEU 302 HB2 0.00 0.00 0.01 -0.04 1.64 1.61 2bp0B1 LEU 302 HB3 0.12 0.02 0.03 -0.04 1.64 1.78 2bp0B1 LEU 302 HG -0.18 0.07 -0.01 -0.04 1.64 1.47 2bp0B1 LEU 302 HD13 -0.06 0.01 -0.01 -0.04 0.93 0.83 2bp0B1 LEU 302 HD23 -0.53 0.02 -0.06 -0.04 0.89 0.28 2bp0B1 ILE 303 H 0.01 0.08 -0.26 -0.55 8.25 7.53 2bp0B1 ILE 303 HA 0.03 0.10 0.62 -0.75 4.18 4.17 2bp0B1 ILE 303 HB -0.01 -0.02 0.01 -0.04 1.89 1.83 2bp0B1 ILE 303 HG12 -0.00 0.05 0.00 -0.04 1.49 1.50 2bp0B1 ILE 303 HG13 0.00 -0.10 0.02 -0.04 1.21 1.09 2bp0B1 ILE 303 HG23 -0.01 0.03 -0.10 -0.04 0.93 0.81 2bp0B1 ILE 303 HD13 -0.00 0.03 -0.01 -0.04 0.88 0.85 2bp0B1 GLU 304 H -0.03 0.08 -0.17 -0.55 8.60 7.94 2bp0B1 GLU 304 HA -0.06 0.09 0.41 -0.75 4.29 3.97 2bp0B1 GLU 304 HB2 -0.06 0.09 0.12 -0.04 2.09 2.20 2bp0B1 GLU 304 HB3 -0.06 0.01 0.02 -0.04 1.99 1.92 2bp0B1 GLU 304 HG2 -0.03 0.07 -0.01 -0.04 2.34 2.34 2bp0B1 GLU 304 HG3 -0.02 -0.11 0.04 -0.04 2.34 2.21 2bp0B1 ALA 305 H -0.11 0.44 -0.19 -0.55 8.40 8.00 2bp0B1 ALA 305 HA -0.33 -0.02 0.41 -0.75 4.34 3.65 2bp0B1 ALA 305 HB3 -0.42 0.07 0.07 -0.04 1.41 1.09 2bp0B1 PHE 306 H 0.04 0.59 0.04 -0.55 8.34 8.46 2bp0B1 PHE 306 HA -0.08 0.11 0.34 -0.75 4.62 4.24 2bp0B1 PHE 306 HB2 -0.07 0.10 0.14 -0.04 3.15 3.28 2bp0B1 PHE 306 HB3 -0.05 -0.01 -0.00 -0.04 3.06 2.96 2bp0B1 PHE 306 HD2 -0.07 0.06 0.04 -0.04 7.28 7.26 2bp0B1 PHE 306 HE2 -0.06 -0.01 -0.05 -0.04 7.38 7.22 2bp0B1 PHE 306 HZ -0.02 -0.01 -0.06 -0.04 7.32 7.19 2bp0B1 GLU 307 H 0.04 0.30 0.06 -0.55 8.60 8.46 2bp0B1 GLU 307 HA 0.01 0.14 0.86 -0.75 4.29 4.55 2bp0B1 GLU 307 HB2 -0.01 0.11 0.15 -0.04 2.09 2.30 2bp0B1 GLU 307 HB3 -0.02 0.01 0.02 -0.04 1.99 1.96 2bp0B1 GLU 307 HG2 0.03 -0.07 -0.02 -0.04 2.34 2.24 2bp0B1 GLU 307 HG3 -0.00 -0.04 0.03 -0.04 2.34 2.28 2bp0B1 LEU 308 H -0.06 0.22 -0.10 -0.55 8.37 7.88 2bp0B1 LEU 308 HA -0.10 0.24 0.78 -0.75 4.35 4.51 2bp0B1 LEU 308 HB2 -0.08 0.09 0.16 -0.04 1.64 1.77 2bp0B1 LEU 308 HB3 -0.08 -0.15 0.02 -0.04 1.64 1.39 2bp0B1 LEU 308 HG -0.05 -0.03 -0.18 -0.04 1.64 1.34 2bp0B1 LEU 308 HD13 -0.06 -0.01 -0.18 -0.04 0.93 0.64 2bp0B1 LEU 308 HD23 -0.08 0.06 -0.25 -0.04 0.89 0.58 2bp0B1 GLY 309 H -0.14 0.19 -0.11 -0.55 8.43 7.83 2bp0B1 GLY 309 HA2 -0.14 -0.06 0.35 -0.51 4.01 3.65 2bp0B1 GLY 309 HA3 -0.10 0.15 1.06 -0.51 4.01 4.61 2bp0B1 ALA 310 H -0.26 0.41 0.29 -0.55 8.40 8.29 2bp0B1 ALA 310 HA -0.83 0.02 0.39 -0.75 4.34 3.16 2bp0B1 ALA 310 HB3 -0.22 -0.04 -0.10 -0.04 1.41 1.00 2bp0B1 ALA 311 H -0.70 0.56 0.24 -0.55 8.40 7.96 2bp0B1 ALA 311 HA -0.39 0.12 0.79 -0.75 4.34 4.11 2bp0B1 ALA 311 HB3 -0.44 0.00 -0.09 -0.04 1.41 0.84 2bp0B1 GLY 312 H 0.11 0.62 0.38 -0.55 8.43 8.99 2bp0B1 GLY 312 HA2 -0.06 0.11 0.70 -0.51 4.01 4.24 2bp0B1 GLY 312 HA3 0.24 0.03 0.39 -0.51 4.01 4.16 2bp0B1 HIS 313 H 0.09 0.74 0.40 -0.55 8.41 9.09 2bp0B1 HIS 313 HA 0.12 0.24 1.12 -0.75 4.63 5.36 2bp0B1 HIS 313 HB2 0.05 0.02 0.25 -0.04 3.26 3.54 2bp0B1 HIS 313 HB3 0.06 -0.00 0.05 -0.04 3.20 3.26 2bp0B1 HIS 313 HD2 0.08 0.14 -0.01 -0.04 6.97 7.14 2bp0B1 HIS 313 HE1 0.04 -0.02 -0.03 -0.04 7.75 7.69 2bp0B1 ILE 314 H 0.21 0.77 0.24 -0.55 8.25 8.93 2bp0B1 ILE 314 HA 0.03 0.27 0.75 -0.75 4.18 4.48 2bp0B1 ILE 314 HB 0.16 -0.08 -0.01 -0.04 1.89 1.92 2bp0B1 ILE 314 HG12 0.01 0.11 -0.25 -0.04 1.49 1.32 2bp0B1 ILE 314 HG13 0.18 -0.07 -0.45 -0.04 1.21 0.83 2bp0B1 ILE 314 HG23 -0.06 -0.00 -0.38 -0.04 0.93 0.44 2bp0B1 ILE 314 HD13 0.11 -0.01 -0.22 -0.04 0.88 0.73 2bp0B1 LYS 315 H 0.02 0.75 0.18 -0.55 8.42 8.81 2bp0B1 LYS 315 HA 0.06 0.09 0.85 -0.75 4.32 4.56 2bp0B1 LYS 315 HB2 0.04 -0.03 0.03 -0.04 1.87 1.86 2bp0B1 LYS 315 HB3 0.02 0.09 0.15 -0.04 1.79 2.00 2bp0B1 VAL 316 H 0.07 0.64 0.30 -0.55 8.24 8.71 2bp0B1 VAL 316 HA -0.12 0.32 0.96 -0.75 4.13 4.54 2bp0B1 VAL 316 HB 0.13 0.02 0.10 -0.04 2.12 2.33 2bp0B1 VAL 316 HG13 -0.17 -0.01 -0.35 -0.04 0.97 0.40 2bp0B1 VAL 316 HG23 -0.83 0.00 -0.34 -0.04 0.95 -0.26 2bp0B1 GLU 317 H -0.02 0.48 0.38 -0.55 8.60 8.90 2bp0B1 GLU 317 HA 0.05 0.11 0.74 -0.75 4.29 4.44 2bp0B1 GLU 317 HB2 0.02 -0.01 0.13 -0.04 2.09 2.19 2bp0B1 GLU 317 HB3 0.03 -0.02 0.10 -0.04 1.99 2.07 2bp0B1 GLU 317 HG2 0.02 -0.02 -0.09 -0.04 2.34 2.21 2bp0B1 GLU 317 HG3 0.02 0.04 0.02 -0.04 2.34 2.38 2bp0B1 GLY 318 H 0.07 0.22 0.22 -0.55 8.43 8.40 2bp0B1 GLY 318 HA2 0.06 0.04 0.27 -0.51 4.01 3.86 2bp0B1 GLY 318 HA3 0.07 0.13 0.83 -0.51 4.01 4.52 2bp0B1 LYS 319 H 0.07 0.19 0.13 -0.55 8.42 8.25 2bp0B1 LYS 319 HA 0.13 0.09 0.64 -0.75 4.32 4.43 2bp0B1 LYS 319 HB2 0.06 -0.04 0.03 -0.04 1.87 1.89 2bp0B1 LYS 319 HB3 0.05 0.01 0.11 -0.04 1.79 1.92 2bp0B1 LYS 319 HG2 0.12 0.16 -0.05 -0.04 1.46 1.64 2bp0B1 LYS 319 HG3 0.08 -0.04 0.03 -0.04 1.46 1.48 2bp0B1 LYS 319 HD2 0.04 -0.04 0.00 -0.04 1.69 1.65 2bp0B1 LYS 319 HD3 0.04 0.03 -0.06 -0.04 1.68 1.65 2bp0B1 LYS 319 HE2 0.07 0.02 0.03 -0.04 2.99 3.06 2bp0B1 LYS 319 HE3 0.04 -0.03 0.01 -0.04 2.99 2.97 2bp0B1 TRP 320 H 0.32 0.10 0.20 -0.55 7.97 8.04 2bp0B1 TRP 320 HA 0.05 0.08 0.52 -0.75 4.62 4.52 2bp0B1 TRP 320 HB2 0.03 0.03 0.14 -0.04 3.23 3.39 2bp0B1 TRP 320 HB3 0.02 -0.04 0.09 -0.04 3.23 3.27 2bp0B1 TRP 320 HD1 0.02 -0.08 -0.19 -0.04 7.22 6.93 2bp0B1 TRP 320 HE1 0.02 0.15 -0.01 -0.04 10.20 10.32 2bp0B1 TRP 320 HE3 0.04 0.01 0.03 -0.04 7.59 7.63 2bp0B1 TRP 320 HZ2 0.02 -0.02 -0.11 -0.04 7.44 7.30 2bp0B1 TRP 320 HZ3 0.01 0.16 0.01 -0.04 7.13 7.28 2bp0B1 TRP 320 HH2 0.01 -0.00 -0.03 -0.04 7.19 7.13 2bp0B1 ASN 321 H -1.16 0.22 0.22 -0.55 8.53 7.27 2bp0B1 ASN 321 HA -0.17 0.11 0.90 -0.75 4.76 4.84 2bp0B1 ASN 321 HB2 -0.20 0.20 0.12 -0.04 2.88 2.95 2bp0B1 ASN 321 HB3 -0.40 0.01 0.26 -0.04 2.79 2.63 2bp0B1 ASN 321 HD21 -0.07 -0.01 0.02 -0.04 7.03 6.93 2bp0B1 ASN 321 HD22 -0.09 0.13 0.06 -0.04 7.74 7.80 2bp0B1 ASP 322 H -0.04 0.21 0.12 -0.55 8.40 8.15 2bp0B1 ASP 322 HA 0.12 0.36 0.46 -0.75 4.63 4.83 2bp0B1 ASP 322 HB2 0.09 -0.02 0.10 -0.04 2.71 2.85 2bp0B1 ASP 322 HB3 0.08 0.03 -0.11 -0.04 2.70 2.66 2bp0B1 ASP 323 H -0.06 0.02 -0.17 -0.55 8.40 7.64 2bp0B1 ASP 323 HA -0.00 0.12 0.50 -0.75 4.63 4.49 2bp0B1 ASP 323 HB2 -0.02 -0.03 0.06 -0.04 2.71 2.69 2bp0B1 ASP 323 HB3 -0.05 -0.02 0.02 -0.04 2.70 2.61 2bp0B1 LEU 324 H -0.14 0.08 -0.25 -0.55 8.37 7.52 2bp0B1 LEU 324 HA -0.04 0.10 0.55 -0.75 4.35 4.20 2bp0B1 LEU 324 HB2 -0.22 0.08 0.13 -0.04 1.64 1.59 2bp0B1 LEU 324 HB3 -0.07 0.01 0.00 -0.04 1.64 1.54 2bp0B1 LEU 324 HG -0.09 -0.11 -0.02 -0.04 1.64 1.38 2bp0B1 LEU 324 HD13 -0.09 0.01 -0.01 -0.04 0.93 0.80 2bp0B1 LEU 324 HD23 -0.03 0.01 -0.02 -0.04 0.89 0.81 2bp0B1 MET 325 H -0.12 0.34 0.00 -0.55 8.47 8.14 2bp0B1 MET 325 HA 0.08 0.13 0.61 -0.75 4.52 4.58 2bp0B1 MET 325 HB2 0.07 0.04 -0.20 -0.04 2.15 2.02 2bp0B1 MET 325 HB3 0.25 -0.03 -0.02 -0.04 2.03 2.19 2bp0B1 MET 325 HG2 0.25 -0.04 -0.23 -0.04 2.63 2.57 2bp0B1 MET 325 HG3 0.13 0.03 0.05 -0.04 2.56 2.73 2bp0B1 MET 325 HE3 0.11 0.02 -0.01 -0.04 2.10 2.17 2bp0B1 LYS 326 H 0.13 0.24 0.10 -0.55 8.42 8.34 2bp0B1 LYS 326 HA 0.27 0.07 0.78 -0.75 4.32 4.69 2bp0B1 LYS 326 HB2 0.13 0.24 -0.20 -0.04 1.87 2.00 2bp0B1 LYS 326 HB3 0.09 -0.04 -0.05 -0.04 1.79 1.75 2bp0B1 LYS 326 HG2 0.08 0.07 -0.37 -0.04 1.46 1.20 2bp0B1 LYS 326 HG3 0.14 -0.04 0.02 -0.04 1.46 1.54 2bp0B1 LYS 326 HD2 0.08 0.00 -0.07 -0.04 1.69 1.66 2bp0B1 LYS 326 HD3 0.06 -0.02 -0.10 -0.04 1.68 1.57 2bp0B1 LYS 326 HE2 0.05 0.09 -0.05 -0.04 2.99 3.04 2bp0B1 LYS 326 HE3 0.07 -0.04 -0.02 -0.04 2.99 2.95 2bp0B1 GLN 327 H 0.10 0.17 0.07 -0.55 8.47 8.26 2bp0B1 GLN 327 HA 0.04 0.09 0.72 -0.75 4.36 4.46 2bp0B1 GLN 327 HB2 -0.00 0.01 0.07 -0.04 2.15 2.18 2bp0B1 GLN 327 HB3 -0.00 0.01 0.11 -0.04 2.02 2.10 2bp0B1 GLN 327 HG2 0.00 -0.04 -0.44 -0.04 2.40 1.89 2bp0B1 GLN 327 HG3 0.00 0.04 -0.06 -0.04 2.39 2.33 2bp0B1 GLN 327 HE21 -0.04 0.00 0.03 -0.04 6.97 6.92 2bp0B1 GLN 327 HE22 -0.02 0.04 0.00 -0.04 7.69 7.67 2bp0B1 ILE 328 H 0.03 0.19 0.10 -0.55 8.25 8.02 2bp0B1 ILE 328 HA 0.03 0.11 0.54 -0.75 4.18 4.10 2bp0B1 ILE 328 HB 0.02 -0.03 0.12 -0.04 1.89 1.97 2bp0B1 ILE 328 HG12 0.04 0.10 0.03 -0.04 1.49 1.62 2bp0B1 ILE 328 HG13 0.03 -0.00 0.02 -0.04 1.21 1.21 2bp0B1 ILE 328 HG23 0.02 0.00 -0.08 -0.04 0.93 0.83 2bp0B1 ILE 328 HD13 0.04 -0.00 -0.13 -0.04 0.88 0.75 2bp0B1 LYS 329 H 0.01 0.14 -0.00 -0.55 8.42 8.01 2bp0B1 LYS 329 HA 0.01 0.14 0.78 -0.75 4.32 4.49 2bp0B1 LYS 329 HB2 0.01 -0.06 0.11 -0.04 1.87 1.89 2bp0B1 LYS 329 HB3 0.00 0.13 0.00 -0.04 1.79 1.88 2bp0B1 ALA 330 H -0.00 0.11 -0.02 -0.55 8.40 7.95 2bp0B1 ALA 330 HA -0.01 0.05 0.48 -0.75 4.34 4.11 2bp0B1 ALA 330 HB3 -0.02 0.01 0.06 -0.04 1.41 1.42 2bp0B1 PRO 331 HA -0.01 0.06 0.49 -0.51 4.44 4.48 2bp0B1 PRO 331 HB2 -0.01 -0.00 0.03 -0.04 2.28 2.26 2bp0B1 PRO 331 HB3 -0.01 0.02 0.07 -0.04 2.02 2.06 2bp0B1 PRO 331 HG2 -0.02 0.02 0.09 -0.04 2.03 2.07 2bp0B1 PRO 331 HG3 -0.01 0.05 0.10 -0.04 2.03 2.12 2bp0B1 PRO 331 HD2 -0.02 0.07 0.20 -0.04 3.68 3.89 2bp0B1 PRO 331 HD3 -0.01 0.10 0.22 -0.04 3.65 3.92 2bp0B1 ALA 332 H -0.01 0.32 0.22 -0.55 8.40 8.39 2bp0B1 ALA 332 HA -0.01 0.06 0.62 -0.75 4.34 4.25 2bp0B1 ALA 332 HB3 -0.00 0.03 -0.15 -0.04 1.41 1.24 2bp0B1 PRO 333 HA -0.00 -0.01 0.43 -0.51 4.44 4.34 2bp0B1 PRO 333 HB2 -0.00 0.02 -0.06 -0.04 2.28 2.20 2bp0B1 PRO 333 HB3 -0.00 0.03 0.05 -0.04 2.02 2.05 2bp0B1 PRO 333 HG2 -0.00 0.03 0.05 -0.04 2.03 2.06 2bp0B1 PRO 333 HG3 -0.00 0.03 0.06 -0.04 2.03 2.08 2bp0B1 PRO 333 HD2 -0.00 0.11 0.16 -0.04 3.68 3.91 2bp0B1 PRO 333 HD3 -0.01 0.12 0.17 -0.04 3.65 3.90 2bp0B1 ILE 334 H -0.00 0.04 0.16 -0.55 8.25 7.90 2bp0B1 ILE 334 HA -0.00 0.14 0.59 -0.75 4.18 4.15 2bp0B1 ILE 334 HB -0.00 -0.08 0.17 -0.04 1.89 1.93 2bp0B1 ILE 334 HG12 -0.00 0.03 0.07 -0.04 1.49 1.55 2bp0B1 ILE 334 HG13 -0.00 -0.01 0.09 -0.04 1.21 1.25 2bp0B1 ILE 334 HG23 -0.00 0.04 -0.09 -0.04 0.93 0.83 2bp0B1 ILE 334 HD13 -0.00 -0.01 0.04 -0.04 0.88 0.86 2bp0B1 PRO 335 HA -0.00 -0.03 0.38 -0.51 4.44 4.28 2bp0B1 PRO 335 HB2 0.00 0.02 -0.00 -0.04 2.28 2.26 2bp0B1 PRO 335 HB3 0.00 0.00 0.07 -0.04 2.02 2.05 2bp0B1 PRO 335 HG2 0.00 0.00 0.08 -0.04 2.03 2.07 2bp0B1 PRO 335 HG3 0.00 0.06 0.08 -0.04 2.03 2.13 2bp0B1 PRO 335 HD2 -0.00 0.04 0.22 -0.04 3.68 3.89 2bp0B1 PRO 335 HD3 -0.00 0.32 0.32 -0.04 3.65 4.25 2bp0B1 ARG 336 H -0.00 0.05 0.07 -0.55 8.46 8.02 2bp0B1 ARG 336 HA -0.00 0.24 0.64 -0.75 4.34 4.47 2bp0B1 ARG 336 HB2 -0.00 -0.01 0.07 -0.04 1.90 1.92 2bp0B1 ARG 336 HB3 -0.00 -0.01 0.07 -0.04 1.80 1.82 2bp0B1 ARG 336 HG2 -0.00 -0.04 0.00 -0.04 1.67 1.59 2bp0B1 ARG 336 HG3 -0.00 0.06 -0.01 -0.04 1.67 1.68 2bp0B1 ARG 336 HD2 -0.00 0.24 -0.22 -0.04 3.22 3.19 2bp0B1 ARG 336 HD3 -0.00 -0.05 -0.06 -0.04 3.22 3.07