============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. TYR 3 0.840 43.482 24.212 27.180 -99.200 -91.000 HIS 9 0.900 28.162 24.977 21.232 -99.200 -91.000 TRP 25 1.040 39.452 15.809 39.518 -99.200 -91.000 TRP6 25 1.020 38.693 17.505 40.988 -99.200 -91.000 TRP 33 1.040 39.082 15.774 45.140 -99.200 -91.000 TRP6 33 1.020 36.841 15.058 45.336 -99.200 -91.000 TRP 41 1.040 35.492 22.831 40.436 -99.200 -91.000 TRP6 41 1.020 35.138 20.944 39.053 -99.200 -91.000 HIS 74 0.900 19.757 7.199 43.056 -99.200 -91.000 TYR 76 0.840 25.309 2.368 42.021 -99.200 -91.000 TRP 77 1.040 31.320 4.321 46.917 -99.200 -91.000 TRP6 77 1.020 32.360 6.342 46.274 -99.200 -91.000 TYR 86 0.840 47.156 -0.010 43.452 -99.200 -91.000 TYR 102 0.840 29.990 -2.879 41.472 -99.200 -91.000 HIS 109 0.900 43.032 -8.230 32.623 -99.200 -91.000 PHE 120 1.000 22.968 6.188 33.703 -99.200 -91.000 PHE 123 1.000 24.317 7.462 29.046 -99.200 -91.000 TYR 129 0.840 44.182 4.395 38.163 -99.200 -91.000 TYR 142 0.840 48.020 -6.171 34.234 -99.200 -91.000 TRP 146 1.040 43.520 -2.328 31.021 -99.200 -91.000 TRP6 146 1.020 41.837 -2.714 32.634 -99.200 -91.000 PHE 150 1.000 38.721 -0.747 29.362 -99.200 -91.000 PHE 153 1.000 33.260 -4.888 29.959 -99.200 -91.000 HIS 173 0.900 45.261 8.299 19.835 -99.200 -91.000 PHE 190 1.000 53.815 9.999 23.450 -99.200 -91.000 PHE 198 1.000 43.084 6.699 23.476 -99.200 -91.000 PHE 211 1.000 40.142 19.177 24.116 -99.200 -91.000 HIS 213 0.900 33.919 14.570 16.602 -99.200 -91.000 TYR 215 0.840 37.237 22.202 21.719 -99.200 -91.000 TYR 220 0.840 51.549 24.264 23.262 -99.200 -91.000 TYR 222 0.840 49.528 19.484 27.788 -99.200 -91.000 PHE 224 1.000 50.406 13.351 35.554 -99.200 -91.000 TRP 225 1.040 49.586 20.281 34.172 -99.200 -91.000 TRP6 225 1.020 47.234 20.387 34.090 -99.200 -91.000 TYR 227 0.840 50.331 16.568 43.287 -99.200 -91.000 TRP 238 1.040 52.644 13.538 30.574 -99.200 -91.000 TRP6 238 1.020 53.359 11.375 29.959 -99.200 -91.000 TYR 242 0.840 42.348 10.481 26.291 -99.200 -91.000 PHE 243 1.000 33.653 12.802 30.077 -99.200 -91.000 HIS 247 0.900 32.462 6.069 15.099 -99.200 -91.000 HIS 267 0.900 45.430 12.319 36.631 -99.200 -91.000 TYR 273 0.840 28.314 21.089 29.637 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1de9A1 ALA 43 HA 0.03 -0.06 0.07 -0.75 4.34 3.62 1de9A1 ALA 43 HB3 0.04 -0.01 0.06 -0.04 1.41 1.46 1de9A1 LEU 44 H 0.02 0.08 0.03 -0.55 8.37 7.95 1de9A1 LEU 44 HA 0.03 0.07 0.49 -0.75 4.35 4.19 1de9A1 LEU 44 HB2 0.05 -0.08 0.20 -0.04 1.64 1.77 1de9A1 LEU 44 HB3 0.07 0.07 0.11 -0.04 1.64 1.84 1de9A1 LEU 44 HG -0.06 -0.01 0.04 -0.04 1.64 1.57 1de9A1 LEU 44 HD13 -0.02 0.01 -0.01 -0.04 0.93 0.87 1de9A1 LEU 44 HD23 -0.37 -0.00 0.01 -0.04 0.89 0.49 1de9A1 TYR 45 H 0.14 0.12 0.08 -0.55 8.29 8.08 1de9A1 TYR 45 HA 0.06 0.18 0.75 -0.75 4.56 4.79 1de9A1 TYR 45 HB2 0.07 0.20 -0.32 -0.04 3.06 2.97 1de9A1 TYR 45 HB3 0.09 -0.06 0.02 -0.04 2.98 2.98 1de9A1 TYR 45 HD2 0.05 0.08 -0.07 -0.04 7.15 7.18 1de9A1 TYR 45 HE2 0.00 -0.01 -0.05 -0.04 6.85 6.76 1de9A1 GLU 46 H -0.55 0.34 0.02 -0.55 8.60 7.87 1de9A1 GLU 46 HA -0.32 0.06 0.72 -0.75 4.29 3.99 1de9A1 GLU 46 HB2 -0.12 -0.01 -0.20 -0.04 2.09 1.72 1de9A1 GLU 46 HB3 -0.15 0.01 0.02 -0.04 1.99 1.83 1de9A1 GLU 46 HG2 -0.07 -0.03 -0.06 -0.04 2.34 2.14 1de9A1 GLU 46 HG3 -0.11 0.11 -0.09 -0.04 2.34 2.20 1de9A1 ASP 47 H -0.37 0.08 0.11 -0.55 8.40 7.68 1de9A1 ASP 47 HA -0.23 0.09 0.53 -0.75 4.63 4.26 1de9A1 ASP 47 HB2 -0.01 0.00 0.25 -0.04 2.71 2.91 1de9A1 ASP 47 HB3 -0.01 -0.04 0.16 -0.04 2.70 2.76 1de9A1 PRO 48 HA 0.00 0.08 0.42 -0.51 4.44 4.43 1de9A1 PRO 48 HB2 0.11 0.11 0.06 -0.04 2.28 2.52 1de9A1 PRO 48 HB3 0.06 0.00 0.14 -0.04 2.02 2.18 1de9A1 PRO 48 HG2 0.02 0.00 0.04 -0.04 2.03 2.05 1de9A1 PRO 48 HG3 -0.13 0.03 0.09 -0.04 2.03 1.98 1de9A1 PRO 48 HD2 -0.02 -0.02 0.27 -0.04 3.68 3.87 1de9A1 PRO 48 HD3 -0.06 0.21 0.25 -0.04 3.65 4.00 1de9A1 PRO 49 HA 0.06 0.00 0.44 -0.51 4.44 4.43 1de9A1 PRO 49 HB2 0.06 0.03 -0.03 -0.04 2.28 2.29 1de9A1 PRO 49 HB3 0.04 0.01 0.05 -0.04 2.02 2.08 1de9A1 PRO 49 HG2 0.03 0.02 0.06 -0.04 2.03 2.10 1de9A1 PRO 49 HG3 0.03 0.04 0.06 -0.04 2.03 2.12 1de9A1 PRO 49 HD2 0.06 0.09 0.18 -0.04 3.68 3.97 1de9A1 PRO 49 HD3 0.03 0.13 0.19 -0.04 3.65 3.95 1de9A1 ASP 50 H 0.08 0.07 0.10 -0.55 8.40 8.10 1de9A1 ASP 50 HA 0.17 0.04 0.28 -0.75 4.63 4.37 1de9A1 ASP 50 HB2 0.00 -0.02 0.07 -0.04 2.71 2.72 1de9A1 ASP 50 HB3 0.01 0.02 -0.13 -0.04 2.70 2.56 1de9A1 HIS 51 H 0.18 0.15 0.09 -0.55 8.41 8.29 1de9A1 HIS 51 HA -0.04 0.08 0.72 -0.75 4.63 4.62 1de9A1 HIS 51 HB2 0.04 0.03 0.11 -0.04 3.26 3.40 1de9A1 HIS 51 HB3 0.04 0.10 0.26 -0.04 3.20 3.55 1de9A1 HIS 51 HD2 -0.02 0.35 0.17 -0.04 6.97 7.43 1de9A1 HIS 51 HE1 -0.02 -0.05 -0.02 -0.04 7.75 7.61 1de9A1 LYS 52 H -0.31 0.23 -0.00 -0.55 8.42 7.78 1de9A1 LYS 52 HA -0.41 0.10 0.48 -0.75 4.32 3.74 1de9A1 LYS 52 HB2 -0.24 0.03 0.08 -0.04 1.87 1.70 1de9A1 LYS 52 HB3 -0.25 -0.04 0.21 -0.04 1.79 1.67 1de9A1 LYS 52 HG2 -0.50 0.02 -0.05 -0.04 1.46 0.89 1de9A1 LYS 52 HG3 -0.59 -0.06 -0.29 -0.04 1.46 0.48 1de9A1 LYS 52 HD2 -0.17 0.09 -0.03 -0.04 1.69 1.54 1de9A1 LYS 52 HD3 -0.16 -0.01 -0.00 -0.04 1.68 1.47 1de9A1 LYS 52 HE2 -0.15 -0.03 -0.07 -0.04 2.99 2.70 1de9A1 LYS 52 HE3 -0.07 -0.01 -0.03 -0.04 2.99 2.84 1de9A1 THR 53 H -0.36 0.35 -0.53 -0.55 8.28 7.19 1de9A1 THR 53 HA -0.10 0.22 0.74 -0.75 4.39 4.50 1de9A1 THR 53 HB -0.07 0.05 -0.25 -0.04 4.32 4.01 1de9A1 THR 53 HG23 -0.14 -0.03 -0.37 -0.04 1.22 0.63 1de9A1 SER 54 H -0.01 0.56 0.08 -0.55 8.46 8.54 1de9A1 SER 54 HA 0.05 0.31 0.18 -0.75 4.49 4.28 1de9A1 SER 54 HB2 0.01 0.35 0.06 -0.04 3.95 4.33 1de9A1 SER 54 HB3 -0.00 -0.03 -0.00 -0.04 3.93 3.86 1de9A1 PRO 55 HA 0.03 0.10 0.47 -0.51 4.44 4.52 1de9A1 PRO 55 HB2 0.01 -0.05 0.13 -0.04 2.28 2.32 1de9A1 PRO 55 HB3 0.00 -0.01 0.13 -0.04 2.02 2.09 1de9A1 PRO 55 HG2 0.02 0.07 0.19 -0.04 2.03 2.27 1de9A1 PRO 55 HG3 0.01 0.06 0.15 -0.04 2.03 2.22 1de9A1 PRO 55 HD2 0.01 0.33 0.17 -0.04 3.68 4.14 1de9A1 PRO 55 HD3 0.03 0.59 0.15 -0.04 3.65 4.38 1de9A1 SER 56 H 0.01 0.18 -0.20 -0.55 8.46 7.90 1de9A1 SER 56 HA 0.00 0.14 0.54 -0.75 4.49 4.42 1de9A1 SER 56 HB2 -0.00 -0.01 0.13 -0.04 3.95 4.02 1de9A1 SER 56 HB3 0.00 0.00 0.07 -0.04 3.93 3.97 1de9A1 GLY 57 H 0.02 0.47 -0.54 -0.55 8.43 7.83 1de9A1 GLY 57 HA2 -0.00 0.06 0.20 -0.51 4.01 3.75 1de9A1 GLY 57 HA3 -0.00 0.15 0.71 -0.51 4.01 4.36 1de9A1 LYS 58 H -0.01 0.01 -0.16 -0.55 8.42 7.71 1de9A1 LYS 58 HA -0.02 0.19 0.65 -0.75 4.32 4.38 1de9A1 LYS 58 HB2 -0.01 -0.07 0.06 -0.04 1.87 1.81 1de9A1 LYS 58 HB3 -0.02 0.13 -0.04 -0.04 1.79 1.82 1de9A1 LYS 58 HG2 -0.01 0.04 -0.03 -0.04 1.46 1.41 1de9A1 LYS 58 HG3 -0.01 -0.02 -0.10 -0.04 1.46 1.29 1de9A1 LYS 58 HD2 -0.01 0.00 -0.04 -0.04 1.69 1.60 1de9A1 LYS 58 HD3 -0.01 0.02 -0.03 -0.04 1.68 1.63 1de9A1 LYS 58 HE2 -0.00 -0.02 -0.03 -0.04 2.99 2.89 1de9A1 LYS 58 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.91 1de9A1 PRO 59 HA -0.08 0.31 0.61 -0.51 4.44 4.77 1de9A1 PRO 59 HB2 -0.05 0.10 0.02 -0.04 2.28 2.31 1de9A1 PRO 59 HB3 -0.06 0.00 0.14 -0.04 2.02 2.07 1de9A1 PRO 59 HG2 -0.02 0.01 0.05 -0.04 2.03 2.02 1de9A1 PRO 59 HG3 -0.03 0.01 0.08 -0.04 2.03 2.05 1de9A1 PRO 59 HD2 -0.02 0.02 0.23 -0.04 3.68 3.86 1de9A1 PRO 59 HD3 -0.03 0.18 0.24 -0.04 3.65 3.99 1de9A1 ALA 60 H -0.09 0.51 0.18 -0.55 8.40 8.45 1de9A1 ALA 60 HA -0.01 -0.07 0.12 -0.75 4.34 3.63 1de9A1 ALA 60 HB3 -0.02 -0.01 -0.01 -0.04 1.41 1.34 1de9A1 THR 61 H -0.01 0.31 0.64 -0.55 8.28 8.67 1de9A1 THR 61 HA 0.00 0.20 0.89 -0.75 4.39 4.73 1de9A1 THR 61 HB 0.00 -0.02 0.16 -0.04 4.32 4.42 1de9A1 THR 61 HG23 -0.01 0.07 0.04 -0.04 1.22 1.28 1de9A1 LEU 62 H 0.00 0.49 0.33 -0.55 8.37 8.65 1de9A1 LEU 62 HA -0.00 0.18 0.87 -0.75 4.35 4.64 1de9A1 LEU 62 HB2 -0.06 0.02 -0.10 -0.04 1.64 1.46 1de9A1 LEU 62 HB3 -0.11 -0.04 0.05 -0.04 1.64 1.49 1de9A1 LEU 62 HG -0.09 -0.02 -0.24 -0.04 1.64 1.25 1de9A1 LEU 62 HD13 -0.04 0.01 0.01 -0.04 0.93 0.87 1de9A1 LEU 62 HD23 -0.26 -0.01 -0.14 -0.04 0.89 0.44 1de9A1 LYS 63 H -0.01 0.18 0.18 -0.55 8.42 8.21 1de9A1 LYS 63 HA -0.14 0.42 1.04 -0.75 4.32 4.89 1de9A1 LYS 63 HB2 0.08 0.07 -0.14 -0.04 1.87 1.84 1de9A1 LYS 63 HB3 0.00 -0.12 0.23 -0.04 1.79 1.85 1de9A1 LYS 63 HG2 -0.13 -0.10 -0.18 -0.04 1.46 1.01 1de9A1 LYS 63 HG3 -0.49 0.07 0.00 -0.04 1.46 1.00 1de9A1 LYS 63 HD2 0.18 -0.02 -0.06 -0.04 1.69 1.75 1de9A1 LYS 63 HD3 0.00 0.16 -0.05 -0.04 1.68 1.75 1de9A1 LYS 63 HE2 -0.10 -0.05 -0.13 -0.04 2.99 2.67 1de9A1 LYS 63 HE3 -0.19 -0.11 -0.11 -0.04 2.99 2.54 1de9A1 ILE 64 H -0.19 0.44 0.28 -0.55 8.25 8.23 1de9A1 ILE 64 HA 0.06 0.23 1.15 -0.75 4.18 4.87 1de9A1 ILE 64 HB -0.02 -0.06 0.06 -0.04 1.89 1.82 1de9A1 ILE 64 HG12 0.04 0.05 -0.16 -0.04 1.49 1.38 1de9A1 ILE 64 HG13 -0.08 -0.10 -0.28 -0.04 1.21 0.71 1de9A1 ILE 64 HG23 0.28 0.00 -0.24 -0.04 0.93 0.94 1de9A1 ILE 64 HD13 0.01 0.00 -0.15 -0.04 0.88 0.70 1de9A1 CYS 65 H 0.16 0.79 0.40 -0.55 8.50 9.30 1de9A1 CYS 65 HA 0.30 0.23 1.27 -0.75 4.58 5.62 1de9A1 CYS 65 HB2 0.13 -0.01 -0.00 -0.04 2.97 3.04 1de9A1 CYS 65 HB3 0.22 0.01 0.18 -0.04 2.97 3.33 1de9A1 SER 66 H 0.28 0.49 0.34 -0.55 8.46 9.03 1de9A1 SER 66 HA 0.15 0.27 1.01 -0.75 4.49 5.16 1de9A1 SER 66 HB2 -0.16 -0.00 -0.05 -0.04 3.95 3.70 1de9A1 SER 66 HB3 -0.18 -0.02 0.05 -0.04 3.93 3.74 1de9A1 TRP 67 H 0.16 0.33 0.18 -0.55 7.97 8.09 1de9A1 TRP 67 HA -0.02 0.05 0.45 -0.75 4.62 4.34 1de9A1 TRP 67 HB2 0.11 0.13 -0.35 -0.04 3.23 3.08 1de9A1 TRP 67 HB3 -0.07 -0.04 -0.11 -0.04 3.23 2.98 1de9A1 TRP 67 HD1 -0.02 -0.22 -0.27 -0.04 7.22 6.66 1de9A1 TRP 67 HE1 0.06 0.40 -0.48 -0.04 10.20 10.13 1de9A1 TRP 67 HE3 0.51 -0.05 -0.15 -0.04 7.59 7.86 1de9A1 TRP 67 HZ2 0.09 0.01 -0.40 -0.04 7.44 7.11 1de9A1 TRP 67 HZ3 0.71 0.01 -0.03 -0.04 7.13 7.78 1de9A1 TRP 67 HH2 0.10 0.29 -0.00 -0.04 7.19 7.54 1de9A1 ASN 68 H 0.30 0.23 0.03 -0.55 8.53 8.55 1de9A1 ASN 68 HA -0.28 -0.02 0.68 -0.75 4.76 4.38 1de9A1 ASN 68 HB2 -0.36 -0.07 0.08 -0.04 2.88 2.49 1de9A1 ASN 68 HB3 -0.50 0.05 0.11 -0.04 2.79 2.42 1de9A1 ASN 68 HD21 -0.62 -0.00 -0.04 -0.04 7.03 6.32 1de9A1 ASN 68 HD22 -0.52 -0.02 -0.00 -0.04 7.74 7.16 1de9A1 VAL 69 H -0.51 0.50 0.18 -0.55 8.24 7.86 1de9A1 VAL 69 HA -0.84 0.25 0.70 -0.75 4.13 3.48 1de9A1 VAL 69 HB -1.33 0.08 -0.06 -0.04 2.12 0.77 1de9A1 VAL 69 HG13 -1.90 0.03 -0.22 -0.04 0.97 -1.16 1de9A1 VAL 69 HG23 -0.50 -0.01 -0.38 -0.04 0.95 0.02 1de9A1 ASP 70 H -0.32 -0.00 -0.06 -0.55 8.40 7.48 1de9A1 ASP 70 HA -0.16 -0.07 0.39 -0.75 4.63 4.04 1de9A1 ASP 70 HB2 0.00 -0.09 0.02 -0.04 2.71 2.60 1de9A1 ASP 70 HB3 0.05 0.10 -0.06 -0.04 2.70 2.75 1de9A1 GLY 71 H -0.18 0.54 -0.02 -0.55 8.43 8.23 1de9A1 GLY 71 HA2 -0.07 0.03 0.30 -0.51 4.01 3.76 1de9A1 GLY 71 HA3 -0.03 0.09 0.66 -0.51 4.01 4.22 1de9A1 LEU 72 H -0.08 0.74 0.24 -0.55 8.37 8.72 1de9A1 LEU 72 HA -0.03 0.11 0.38 -0.75 4.35 4.05 1de9A1 LEU 72 HB2 -0.09 -0.05 0.09 -0.04 1.64 1.55 1de9A1 LEU 72 HB3 -0.07 0.03 0.14 -0.04 1.64 1.70 1de9A1 LEU 72 HG 0.10 -0.04 -0.35 -0.04 1.64 1.31 1de9A1 LEU 72 HD13 0.25 0.01 -0.08 -0.04 0.93 1.06 1de9A1 LEU 72 HD23 -0.17 0.00 -0.07 -0.04 0.89 0.62 1de9A1 ARG 73 H 0.00 0.20 0.05 -0.55 8.46 8.15 1de9A1 ARG 73 HA 0.05 0.03 0.42 -0.75 4.34 4.09 1de9A1 ARG 73 HB2 -0.01 0.00 0.15 -0.04 1.90 2.01 1de9A1 ARG 73 HB3 -0.00 0.04 -0.01 -0.04 1.80 1.79 1de9A1 ARG 73 HG2 -0.03 0.04 0.05 -0.04 1.67 1.70 1de9A1 ARG 73 HG3 -0.02 -0.03 0.08 -0.04 1.67 1.66 1de9A1 ARG 73 HD2 -0.07 0.08 0.10 -0.04 3.22 3.28 1de9A1 ARG 73 HD3 -0.04 -0.13 0.12 -0.04 3.22 3.13 1de9A1 ALA 74 H 0.03 0.10 -0.19 -0.55 8.40 7.80 1de9A1 ALA 74 HA 0.02 -0.00 0.37 -0.75 4.34 3.98 1de9A1 ALA 74 HB3 0.03 0.06 0.12 -0.04 1.41 1.58 1de9A1 TRP 75 H 0.22 0.34 -0.43 -0.55 7.97 7.56 1de9A1 TRP 75 HA -0.09 0.14 0.50 -0.75 4.62 4.41 1de9A1 TRP 75 HB2 -0.21 0.32 0.15 -0.04 3.23 3.44 1de9A1 TRP 75 HB3 -0.16 0.09 0.24 -0.04 3.23 3.36 1de9A1 TRP 75 HD1 -0.47 0.25 -0.01 -0.04 7.22 6.94 1de9A1 TRP 75 HE1 -2.29 0.08 -0.11 -0.04 10.20 7.84 1de9A1 TRP 75 HE3 -0.08 0.13 -0.04 -0.04 7.59 7.55 1de9A1 TRP 75 HZ2 0.25 0.08 -0.16 -0.04 7.44 7.57 1de9A1 TRP 75 HZ3 0.05 -0.03 -0.16 -0.04 7.13 6.96 1de9A1 TRP 75 HH2 0.17 0.02 -0.21 -0.04 7.19 7.13 1de9A1 ILE 76 H 0.13 0.53 0.01 -0.55 8.25 8.37 1de9A1 ILE 76 HA -0.54 -0.14 0.49 -0.75 4.18 3.24 1de9A1 ILE 76 HB -0.00 0.13 0.18 -0.04 1.89 2.15 1de9A1 ILE 76 HG12 -0.14 -0.06 -0.03 -0.04 1.49 1.22 1de9A1 ILE 76 HG13 0.28 0.20 -0.01 -0.04 1.21 1.64 1de9A1 ILE 76 HG23 -0.07 -0.03 -0.13 -0.04 0.93 0.65 1de9A1 ILE 76 HD13 0.09 -0.02 -0.09 -0.04 0.88 0.83 1de9A1 LYS 77 H -0.04 0.58 -0.09 -0.55 8.42 8.32 1de9A1 LYS 77 HA -0.05 -0.02 0.42 -0.75 4.32 3.92 1de9A1 LYS 77 HB2 -0.02 0.30 0.17 -0.04 1.87 2.28 1de9A1 LYS 77 HB3 -0.03 -0.05 0.07 -0.04 1.79 1.75 1de9A1 LYS 77 HG2 -0.02 -0.07 0.04 -0.04 1.46 1.37 1de9A1 LYS 77 HG3 -0.01 0.26 0.05 -0.04 1.46 1.73 1de9A1 LYS 77 HD2 -0.00 -0.02 -0.03 -0.04 1.69 1.59 1de9A1 LYS 77 HD3 -0.01 -0.00 -0.00 -0.04 1.68 1.62 1de9A1 LYS 77 HE2 -0.01 -0.09 -0.22 -0.04 2.99 2.64 1de9A1 LYS 77 HE3 -0.01 -0.02 -0.07 -0.04 2.99 2.85 1de9A1 LYS 78 H -0.09 0.32 -0.46 -0.55 8.42 7.64 1de9A1 LYS 78 HA -0.05 0.05 0.50 -0.75 4.32 4.07 1de9A1 LYS 78 HB2 -0.06 0.15 0.20 -0.04 1.87 2.13 1de9A1 LYS 78 HB3 -0.01 -0.09 0.17 -0.04 1.79 1.83 1de9A1 LYS 78 HG2 -0.01 -0.09 0.00 -0.04 1.46 1.32 1de9A1 LYS 78 HG3 -0.01 0.30 0.14 -0.04 1.46 1.84 1de9A1 LYS 78 HD2 0.03 -0.07 -0.05 -0.04 1.69 1.56 1de9A1 LYS 78 HD3 0.08 0.16 -0.01 -0.04 1.68 1.88 1de9A1 LYS 78 HE2 0.05 -0.05 -0.00 -0.04 2.99 2.95 1de9A1 LYS 78 HE3 -0.00 -0.04 -0.01 -0.04 2.99 2.90 1de9A1 LYS 79 H -0.14 0.40 -0.93 -0.55 8.42 7.20 1de9A1 LYS 79 HA -0.16 0.03 0.36 -0.75 4.32 3.79 1de9A1 LYS 79 HB2 -0.04 0.18 -0.07 -0.04 1.87 1.90 1de9A1 LYS 79 HB3 -0.03 -0.14 0.23 -0.04 1.79 1.81 1de9A1 LYS 79 HG2 -0.05 0.16 -0.04 -0.04 1.46 1.49 1de9A1 LYS 79 HG3 -0.02 -0.02 -0.01 -0.04 1.46 1.36 1de9A1 LYS 79 HD2 -0.03 -0.01 0.04 -0.04 1.69 1.64 1de9A1 LYS 79 HD3 -0.03 -0.07 0.05 -0.04 1.68 1.59 1de9A1 LYS 79 HE2 -0.10 0.03 0.14 -0.04 2.99 3.02 1de9A1 LYS 79 HE3 -0.06 0.08 0.08 -0.04 2.99 3.05 1de9A1 GLY 80 H -0.65 0.40 0.02 -0.55 8.43 7.66 1de9A1 GLY 80 HA2 -0.28 0.17 0.31 -0.51 4.01 3.69 1de9A1 GLY 80 HA3 -2.08 0.08 0.18 -0.51 4.01 1.69 1de9A1 LEU 81 H -0.45 0.10 -0.23 -0.55 8.37 7.25 1de9A1 LEU 81 HA 0.01 0.10 0.45 -0.75 4.35 4.15 1de9A1 LEU 81 HB2 -0.10 -0.00 0.00 -0.04 1.64 1.50 1de9A1 LEU 81 HB3 0.00 0.08 -0.08 -0.04 1.64 1.60 1de9A1 LEU 81 HG -0.28 -0.07 -0.05 -0.04 1.64 1.20 1de9A1 LEU 81 HD13 0.00 0.02 -0.14 -0.04 0.93 0.77 1de9A1 LEU 81 HD23 0.18 0.02 -0.13 -0.04 0.89 0.92 1de9A1 ASP 82 H -0.04 0.21 -0.22 -0.55 8.40 7.80 1de9A1 ASP 82 HA 0.03 0.04 0.33 -0.75 4.63 4.28 1de9A1 ASP 82 HB2 0.06 0.28 0.13 -0.04 2.71 3.13 1de9A1 ASP 82 HB3 0.05 -0.00 0.03 -0.04 2.70 2.74 1de9A1 TRP 83 H 0.30 0.26 -0.49 -0.55 7.97 7.49 1de9A1 TRP 83 HA 0.07 0.10 0.54 -0.75 4.62 4.57 1de9A1 TRP 83 HB2 0.13 0.03 0.06 -0.04 3.23 3.41 1de9A1 TRP 83 HB3 0.28 0.17 0.09 -0.04 3.23 3.73 1de9A1 TRP 83 HD1 0.04 0.00 0.00 -0.04 7.22 7.23 1de9A1 TRP 83 HE1 -0.01 -0.02 -0.03 -0.04 10.20 10.11 1de9A1 TRP 83 HE3 0.41 0.06 -0.19 -0.04 7.59 7.83 1de9A1 TRP 83 HZ2 -0.07 -0.03 -0.05 -0.04 7.44 7.25 1de9A1 TRP 83 HZ3 0.06 -0.00 -0.11 -0.04 7.13 7.04 1de9A1 TRP 83 HH2 -0.12 -0.02 -0.12 -0.04 7.19 6.89 1de9A1 VAL 84 H 0.41 0.33 -0.04 -0.55 8.24 8.39 1de9A1 VAL 84 HA -0.04 0.04 0.40 -0.75 4.13 3.78 1de9A1 VAL 84 HB 0.29 0.02 0.08 -0.04 2.12 2.47 1de9A1 VAL 84 HG13 0.27 -0.00 -0.15 -0.04 0.97 1.05 1de9A1 VAL 84 HG23 0.92 0.09 0.00 -0.04 0.95 1.92 1de9A1 LYS 85 H 0.06 0.80 -0.08 -0.55 8.42 8.65 1de9A1 LYS 85 HA 0.02 0.03 0.36 -0.75 4.32 3.97 1de9A1 LYS 85 HB2 0.04 0.07 0.02 -0.04 1.87 1.96 1de9A1 LYS 85 HB3 0.01 0.05 -0.08 -0.04 1.79 1.73 1de9A1 LYS 85 HG2 0.01 0.01 0.03 -0.04 1.46 1.47 1de9A1 LYS 85 HG3 0.03 -0.03 0.02 -0.04 1.46 1.44 1de9A1 LYS 85 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.65 1de9A1 LYS 85 HD3 0.02 -0.04 -0.06 -0.04 1.68 1.56 1de9A1 LYS 85 HE2 0.01 0.06 -0.08 -0.04 2.99 2.93 1de9A1 LYS 85 HE3 0.00 0.01 -0.06 -0.04 2.99 2.90 1de9A1 GLU 86 H -0.12 0.14 -0.69 -0.55 8.60 7.39 1de9A1 GLU 86 HA -0.09 0.05 0.54 -0.75 4.29 4.04 1de9A1 GLU 86 HB2 -0.08 0.08 0.15 -0.04 2.09 2.21 1de9A1 GLU 86 HB3 -0.31 0.12 0.22 -0.04 1.99 1.98 1de9A1 GLU 86 HG2 -0.15 0.02 -0.24 -0.04 2.34 1.92 1de9A1 GLU 86 HG3 -0.06 -0.06 0.01 -0.04 2.34 2.19 1de9A1 GLU 87 H -0.59 0.66 0.08 -0.55 8.60 8.20 1de9A1 GLU 87 HA -0.30 0.01 0.39 -0.75 4.29 3.64 1de9A1 GLU 87 HB2 -1.30 0.09 0.10 -0.04 2.09 0.94 1de9A1 GLU 87 HB3 -0.47 -0.04 -0.10 -0.04 1.99 1.34 1de9A1 GLU 87 HG2 -0.41 0.00 -0.02 -0.04 2.34 1.88 1de9A1 GLU 87 HG3 -1.32 -0.04 -0.04 -0.04 2.34 0.91 1de9A1 ALA 88 H -0.15 0.18 -0.77 -0.55 8.40 7.12 1de9A1 ALA 88 HA -0.02 0.03 0.25 -0.75 4.34 3.84 1de9A1 ALA 88 HB3 -0.02 0.03 -0.07 -0.04 1.41 1.30 1de9A1 PRO 89 HA -0.00 0.06 0.50 -0.51 4.44 4.49 1de9A1 PRO 89 HB2 0.07 0.07 0.07 -0.04 2.28 2.45 1de9A1 PRO 89 HB3 0.03 -0.04 -0.04 -0.04 2.02 1.92 1de9A1 PRO 89 HG2 0.10 -0.00 -0.24 -0.04 2.03 1.84 1de9A1 PRO 89 HG3 0.14 -0.05 -0.08 -0.04 2.03 2.00 1de9A1 PRO 89 HD2 0.03 0.13 0.01 -0.04 3.68 3.80 1de9A1 PRO 89 HD3 -0.06 0.04 -0.24 -0.04 3.65 3.35 1de9A1 ASP 90 H 0.02 0.37 0.41 -0.55 8.40 8.65 1de9A1 ASP 90 HA 0.05 0.13 0.64 -0.75 4.63 4.70 1de9A1 ASP 90 HB2 0.02 -0.06 0.29 -0.04 2.71 2.92 1de9A1 ASP 90 HB3 0.04 -0.08 0.18 -0.04 2.70 2.79 1de9A1 ILE 91 H 0.07 0.34 0.23 -0.55 8.25 8.34 1de9A1 ILE 91 HA 0.12 0.31 0.97 -0.75 4.18 4.83 1de9A1 ILE 91 HB 0.11 -0.14 0.04 -0.04 1.89 1.86 1de9A1 ILE 91 HG12 0.17 0.08 0.05 -0.04 1.49 1.74 1de9A1 ILE 91 HG13 0.06 -0.11 -0.44 -0.04 1.21 0.68 1de9A1 ILE 91 HG23 0.17 0.02 -0.18 -0.04 0.93 0.90 1de9A1 ILE 91 HD13 -0.02 -0.02 -0.12 -0.04 0.88 0.68 1de9A1 LEU 92 H 0.12 0.91 0.35 -0.55 8.37 9.19 1de9A1 LEU 92 HA 0.18 0.28 1.10 -0.75 4.35 5.16 1de9A1 LEU 92 HB2 0.18 0.07 -0.13 -0.04 1.64 1.71 1de9A1 LEU 92 HB3 0.13 -0.05 0.10 -0.04 1.64 1.79 1de9A1 LEU 92 HG 0.17 -0.08 -0.40 -0.04 1.64 1.29 1de9A1 LEU 92 HD13 0.34 0.04 -0.09 -0.04 0.93 1.19 1de9A1 LEU 92 HD23 0.31 -0.01 -0.15 -0.04 0.89 1.00 1de9A1 CYS 93 H 0.17 0.88 0.44 -0.55 8.50 9.45 1de9A1 CYS 93 HA 0.07 0.29 1.12 -0.75 4.58 5.30 1de9A1 CYS 93 HB2 0.11 -0.09 0.13 -0.04 2.97 3.08 1de9A1 CYS 93 HB3 0.08 -0.04 0.03 -0.04 2.97 3.00 1de9A1 LEU 94 H 0.03 0.72 0.33 -0.55 8.37 8.91 1de9A1 LEU 94 HA -0.04 0.29 1.03 -0.75 4.35 4.89 1de9A1 LEU 94 HB2 0.03 -0.08 -0.08 -0.04 1.64 1.48 1de9A1 LEU 94 HB3 -0.24 0.02 -0.04 -0.04 1.64 1.34 1de9A1 LEU 94 HG 0.05 -0.06 -0.59 -0.04 1.64 1.00 1de9A1 LEU 94 HD13 0.00 -0.01 -0.19 -0.04 0.93 0.69 1de9A1 LEU 94 HD23 -0.26 0.03 -0.10 -0.04 0.89 0.52 1de9A1 GLN 95 H -0.19 0.48 0.27 -0.55 8.47 8.48 1de9A1 GLN 95 HA -0.11 0.21 0.92 -0.75 4.36 4.62 1de9A1 GLN 95 HB2 -0.23 -0.09 0.04 -0.04 2.15 1.83 1de9A1 GLN 95 HB3 -0.25 -0.00 0.10 -0.04 2.02 1.83 1de9A1 GLN 95 HG2 0.05 0.10 -0.03 -0.04 2.40 2.48 1de9A1 GLN 95 HG3 0.02 0.13 -0.34 -0.04 2.39 2.15 1de9A1 GLN 95 HE21 0.04 0.01 -0.27 -0.04 6.97 6.70 1de9A1 GLN 95 HE22 0.04 0.11 -0.37 -0.04 7.69 7.43 1de9A1 GLU 96 H -0.44 0.21 0.15 -0.55 8.60 7.98 1de9A1 GLU 96 HA -0.43 0.04 0.25 -0.75 4.29 3.39 1de9A1 GLU 96 HB2 -0.49 -0.07 -0.09 -0.04 2.09 1.41 1de9A1 GLU 96 HB3 -0.34 -0.07 0.27 -0.04 1.99 1.81 1de9A1 GLU 96 HG2 -0.68 0.01 0.10 -0.04 2.34 1.73 1de9A1 GLU 96 HG3 -1.50 0.01 0.02 -0.04 2.34 0.83 1de9A1 THR 97 H -0.15 0.67 -0.16 -0.55 8.28 8.09 1de9A1 THR 97 HA -0.17 0.07 0.39 -0.75 4.39 3.92 1de9A1 THR 97 HB -0.08 -0.04 -0.14 -0.04 4.32 4.01 1de9A1 THR 97 HG23 0.10 0.05 -0.43 -0.04 1.22 0.90 1de9A1 LYS 98 H -0.11 0.54 0.15 -0.55 8.42 8.44 1de9A1 LYS 98 HA -0.06 0.15 0.23 -0.75 4.32 3.88 1de9A1 LYS 98 HB2 -0.08 0.02 -0.12 -0.04 1.87 1.65 1de9A1 LYS 98 HB3 -0.04 -0.07 -0.03 -0.04 1.79 1.61 1de9A1 LYS 98 HG2 -0.08 -0.03 -0.54 -0.04 1.46 0.78 1de9A1 LYS 98 HG3 -0.16 0.22 -0.35 -0.04 1.46 1.13 1de9A1 LYS 98 HD2 -0.16 -0.09 -0.08 -0.04 1.69 1.32 1de9A1 LYS 98 HD3 -0.11 -0.05 -0.20 -0.04 1.68 1.28 1de9A1 LYS 98 HE2 -0.03 0.01 -0.03 -0.04 2.99 2.90 1de9A1 LYS 98 HE3 -0.01 0.09 0.02 -0.04 2.99 3.05 1de9A1 CYS 99 H -0.08 0.16 -0.14 -0.55 8.50 7.89 1de9A1 CYS 99 HA -0.09 0.22 0.86 -0.75 4.58 4.81 1de9A1 CYS 99 HB2 -0.20 -0.00 -0.19 -0.04 2.97 2.53 1de9A1 CYS 99 HB3 -0.27 0.01 0.12 -0.04 2.97 2.79 1de9A1 SER 100 H -0.05 0.13 -0.15 -0.55 8.46 7.85 1de9A1 SER 100 HA -0.04 0.18 0.56 -0.75 4.49 4.44 1de9A1 SER 100 HB2 -0.01 0.10 0.20 -0.04 3.95 4.20 1de9A1 SER 100 HB3 -0.00 0.11 0.13 -0.04 3.93 4.12 1de9A1 GLU 101 H -0.07 0.20 -0.54 -0.55 8.60 7.65 1de9A1 GLU 101 HA -0.03 0.26 0.85 -0.75 4.29 4.61 1de9A1 GLU 101 HB2 -0.05 0.03 0.04 -0.04 2.09 2.06 1de9A1 GLU 101 HB3 -0.04 0.06 0.15 -0.04 1.99 2.11 1de9A1 GLU 101 HG2 -0.03 0.04 0.01 -0.04 2.34 2.32 1de9A1 GLU 101 HG3 -0.03 0.08 -0.05 -0.04 2.34 2.30 1de9A1 ASN 102 H -0.07 0.15 -0.11 -0.55 8.53 7.95 1de9A1 ASN 102 HA -0.07 0.03 0.26 -0.75 4.76 4.23 1de9A1 ASN 102 HB2 -0.03 0.20 0.13 -0.04 2.88 3.14 1de9A1 ASN 102 HB3 -0.03 -0.01 0.15 -0.04 2.79 2.86 1de9A1 ASN 102 HD21 -0.02 0.02 -0.18 -0.04 7.03 6.81 1de9A1 ASN 102 HD22 -0.03 0.16 -0.47 -0.04 7.74 7.36 1de9A1 LYS 103 H -0.08 -0.08 -0.79 -0.55 8.42 6.91 1de9A1 LYS 103 HA -0.07 0.20 0.88 -0.75 4.32 4.57 1de9A1 LYS 103 HB2 -0.04 0.11 -0.14 -0.04 1.87 1.76 1de9A1 LYS 103 HB3 -0.06 -0.09 0.02 -0.04 1.79 1.63 1de9A1 LYS 103 HG2 -0.04 -0.04 -0.08 -0.04 1.46 1.27 1de9A1 LYS 103 HG3 -0.05 -0.02 -0.30 -0.04 1.46 1.04 1de9A1 LYS 103 HD2 -0.04 0.08 0.05 -0.04 1.69 1.73 1de9A1 LYS 103 HD3 -0.03 -0.02 -0.03 -0.04 1.68 1.55 1de9A1 LYS 103 HE2 -0.04 0.25 -0.04 -0.04 2.99 3.12 1de9A1 LYS 103 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.89 1de9A1 LEU 104 H -0.13 0.26 0.04 -0.55 8.37 8.00 1de9A1 LEU 104 HA -0.22 0.08 0.69 -0.75 4.35 4.15 1de9A1 LEU 104 HB2 -0.19 0.04 0.03 -0.04 1.64 1.48 1de9A1 LEU 104 HB3 -0.32 0.05 -0.03 -0.04 1.64 1.30 1de9A1 LEU 104 HG -0.82 0.06 -0.08 -0.04 1.64 0.76 1de9A1 LEU 104 HD13 -1.09 -0.01 -0.06 -0.04 0.93 -0.27 1de9A1 LEU 104 HD23 -0.32 -0.01 -0.27 -0.04 0.89 0.24 1de9A1 PRO 105 HA -0.03 0.03 0.34 -0.51 4.44 4.28 1de9A1 PRO 105 HB2 0.02 -0.00 -0.03 -0.04 2.28 2.23 1de9A1 PRO 105 HB3 0.00 0.00 0.07 -0.04 2.02 2.05 1de9A1 PRO 105 HG2 0.01 0.03 0.00 -0.04 2.03 2.03 1de9A1 PRO 105 HG3 -0.03 0.06 0.07 -0.04 2.03 2.09 1de9A1 PRO 105 HD2 -0.11 0.12 0.12 -0.04 3.68 3.76 1de9A1 PRO 105 HD3 -0.11 0.17 0.21 -0.04 3.65 3.88 1de9A1 ALA 106 H -0.01 0.12 0.15 -0.55 8.40 8.12 1de9A1 ALA 106 HA 0.01 0.18 0.49 -0.75 4.34 4.26 1de9A1 ALA 106 HB3 0.00 0.02 0.09 -0.04 1.41 1.48 1de9A1 GLU 107 H 0.01 0.07 -0.06 -0.55 8.60 8.08 1de9A1 GLU 107 HA 0.02 0.10 0.28 -0.75 4.29 3.93 1de9A1 GLU 107 HB2 0.01 -0.07 0.01 -0.04 2.09 2.00 1de9A1 GLU 107 HB3 0.02 0.08 -0.07 -0.04 1.99 1.97 1de9A1 GLU 107 HG2 0.01 0.07 0.04 -0.04 2.34 2.41 1de9A1 GLU 107 HG3 -0.00 -0.05 0.03 -0.04 2.34 2.28 1de9A1 LEU 108 H 0.06 0.15 -0.94 -0.55 8.37 7.10 1de9A1 LEU 108 HA 0.14 0.06 0.22 -0.75 4.35 4.01 1de9A1 LEU 108 HB2 0.10 0.29 -0.05 -0.04 1.64 1.93 1de9A1 LEU 108 HB3 0.22 0.04 -0.12 -0.04 1.64 1.75 1de9A1 LEU 108 HG 0.13 -0.14 -0.14 -0.04 1.64 1.45 1de9A1 LEU 108 HD13 0.08 -0.01 -0.11 -0.04 0.93 0.86 1de9A1 LEU 108 HD23 0.33 0.01 -0.12 -0.04 0.89 1.07 1de9A1 GLN 109 H 0.06 0.53 -0.09 -0.55 8.47 8.41 1de9A1 GLN 109 HA 0.06 0.17 0.57 -0.75 4.36 4.41 1de9A1 GLN 109 HB2 0.03 -0.01 -0.00 -0.04 2.15 2.13 1de9A1 GLN 109 HB3 0.03 -0.01 0.13 -0.04 2.02 2.13 1de9A1 GLN 109 HG2 0.04 0.09 0.13 -0.04 2.40 2.62 1de9A1 GLN 109 HG3 0.03 -0.05 0.04 -0.04 2.39 2.37 1de9A1 GLN 109 HE21 0.10 -0.03 -0.09 -0.04 6.97 6.91 1de9A1 GLN 109 HE22 0.03 0.04 -0.05 -0.04 7.69 7.67 1de9A1 GLU 110 H 0.05 0.24 -0.72 -0.55 8.60 7.62 1de9A1 GLU 110 HA 0.02 0.08 0.52 -0.75 4.29 4.16 1de9A1 GLU 110 HB2 0.02 -0.09 -0.02 -0.04 2.09 1.95 1de9A1 GLU 110 HB3 0.03 0.18 0.16 -0.04 1.99 2.32 1de9A1 GLU 110 HG2 0.02 0.01 0.11 -0.04 2.34 2.44 1de9A1 GLU 110 HG3 0.02 -0.00 0.02 -0.04 2.34 2.33 1de9A1 LEU 111 H 0.04 0.33 -0.92 -0.55 8.37 7.28 1de9A1 LEU 111 HA 0.04 0.14 0.71 -0.75 4.35 4.49 1de9A1 LEU 111 HB2 0.08 0.25 -0.01 -0.04 1.64 1.92 1de9A1 LEU 111 HB3 0.07 -0.14 -0.15 -0.04 1.64 1.38 1de9A1 LEU 111 HG 0.09 0.07 -0.32 -0.04 1.64 1.44 1de9A1 LEU 111 HD13 0.16 -0.00 -0.10 -0.04 0.93 0.95 1de9A1 LEU 111 HD23 0.08 0.00 -0.06 -0.04 0.89 0.87 1de9A1 PRO 112 HA 0.00 0.14 0.55 -0.51 4.44 4.62 1de9A1 PRO 112 HB2 0.02 0.04 -0.02 -0.04 2.28 2.28 1de9A1 PRO 112 HB3 0.01 0.02 0.04 -0.04 2.02 2.05 1de9A1 PRO 112 HG2 0.02 0.01 0.06 -0.04 2.03 2.09 1de9A1 PRO 112 HG3 0.02 0.06 0.02 -0.04 2.03 2.08 1de9A1 PRO 112 HD2 0.03 0.13 0.15 -0.04 3.68 3.95 1de9A1 PRO 112 HD3 0.02 0.18 -0.08 -0.04 3.65 3.73 1de9A1 GLY 113 H 0.03 0.14 -0.09 -0.55 8.43 7.97 1de9A1 GLY 113 HA2 0.04 0.12 0.53 -0.51 4.01 4.20 1de9A1 GLY 113 HA3 0.04 0.07 0.25 -0.51 4.01 3.87 1de9A1 LEU 114 H 0.04 0.12 -0.77 -0.55 8.37 7.21 1de9A1 LEU 114 HA 0.08 0.25 0.23 -0.75 4.35 4.15 1de9A1 LEU 114 HB2 0.09 -0.03 -0.15 -0.04 1.64 1.51 1de9A1 LEU 114 HB3 0.08 -0.09 -0.06 -0.04 1.64 1.52 1de9A1 LEU 114 HG 0.08 -0.01 -0.85 -0.04 1.64 0.82 1de9A1 LEU 114 HD13 0.13 -0.02 -0.23 -0.04 0.93 0.77 1de9A1 LEU 114 HD23 0.10 0.02 -0.38 -0.04 0.89 0.59 1de9A1 SER 115 H -0.03 0.22 -0.16 -0.55 8.46 7.94 1de9A1 SER 115 HA -0.06 0.11 0.43 -0.75 4.49 4.21 1de9A1 SER 115 HB2 -0.29 -0.09 0.03 -0.04 3.95 3.56 1de9A1 SER 115 HB3 -0.12 0.03 0.17 -0.04 3.93 3.97 1de9A1 HIS 116 H -0.19 0.34 -0.05 -0.55 8.41 7.97 1de9A1 HIS 116 HA -0.12 -0.01 0.52 -0.75 4.63 4.26 1de9A1 HIS 116 HB2 0.07 0.08 0.10 -0.04 3.26 3.48 1de9A1 HIS 116 HB3 0.04 -0.05 0.02 -0.04 3.20 3.17 1de9A1 HIS 116 HD2 0.01 -0.02 -0.02 -0.04 6.97 6.90 1de9A1 HIS 116 HE1 0.05 -0.01 -0.01 -0.04 7.75 7.73 1de9A1 GLN 117 H -0.25 0.19 0.29 -0.55 8.47 8.15 1de9A1 GLN 117 HA -0.27 0.20 1.09 -0.75 4.36 4.63 1de9A1 GLN 117 HB2 -0.02 -0.07 0.07 -0.04 2.15 2.09 1de9A1 GLN 117 HB3 -0.33 -0.10 -0.05 -0.04 2.02 1.50 1de9A1 GLN 117 HG2 -0.01 0.02 -0.16 -0.04 2.40 2.21 1de9A1 GLN 117 HG3 -0.03 0.27 -0.36 -0.04 2.39 2.23 1de9A1 GLN 117 HE21 0.15 0.24 -0.06 -0.04 6.97 7.26 1de9A1 GLN 117 HE22 0.09 0.26 -0.00 -0.04 7.69 7.99 1de9A1 TYR 118 H -0.43 0.74 0.32 -0.55 8.29 8.37 1de9A1 TYR 118 HA -0.16 0.15 0.98 -0.75 4.56 4.78 1de9A1 TYR 118 HB2 -0.16 0.01 0.07 -0.04 3.06 2.94 1de9A1 TYR 118 HB3 -0.00 -0.01 -0.02 -0.04 2.98 2.90 1de9A1 TYR 118 HD2 0.01 0.06 -0.07 -0.04 7.15 7.10 1de9A1 TYR 118 HE2 -0.00 0.01 -0.08 -0.04 6.85 6.74 1de9A1 TRP 119 H 0.26 0.23 0.18 -0.55 7.97 8.09 1de9A1 TRP 119 HA 0.14 0.18 0.88 -0.75 4.62 5.07 1de9A1 TRP 119 HB2 0.05 -0.00 -0.03 -0.04 3.23 3.21 1de9A1 TRP 119 HB3 0.05 -0.03 0.06 -0.04 3.23 3.26 1de9A1 TRP 119 HD1 0.03 0.04 -0.11 -0.04 7.22 7.13 1de9A1 TRP 119 HE1 0.01 0.08 -0.17 -0.04 10.20 10.08 1de9A1 TRP 119 HE3 0.03 0.26 0.16 -0.04 7.59 8.00 1de9A1 TRP 119 HZ2 0.05 0.07 -0.13 -0.04 7.44 7.38 1de9A1 TRP 119 HZ3 0.00 -0.05 -0.16 -0.04 7.13 6.88 1de9A1 TRP 119 HH2 0.07 0.01 -0.14 -0.04 7.19 7.08 1de9A1 SER 120 H 0.35 0.39 0.00 -0.55 8.46 8.66 1de9A1 SER 120 HA 0.09 0.11 0.49 -0.75 4.49 4.43 1de9A1 SER 120 HB2 0.40 0.19 -0.16 -0.04 3.95 4.35 1de9A1 SER 120 HB3 0.21 -0.09 -0.14 -0.04 3.93 3.86 1de9A1 ALA 121 H 0.05 0.26 0.12 -0.55 8.40 8.28 1de9A1 ALA 121 HA 0.05 0.16 0.96 -0.75 4.34 4.75 1de9A1 ALA 121 HB3 0.02 0.02 0.00 -0.04 1.41 1.41 1de9A1 PRO 122 HA 0.05 -0.04 0.21 -0.51 4.44 4.16 1de9A1 PRO 122 HB2 0.09 -0.07 -0.08 -0.04 2.28 2.18 1de9A1 PRO 122 HB3 0.14 -0.00 0.05 -0.04 2.02 2.17 1de9A1 PRO 122 HG2 0.06 0.10 0.09 -0.04 2.03 2.25 1de9A1 PRO 122 HG3 0.16 0.07 -0.02 -0.04 2.03 2.20 1de9A1 PRO 122 HD2 0.02 -0.00 0.19 -0.04 3.68 3.85 1de9A1 PRO 122 HD3 0.03 0.19 0.02 -0.04 3.65 3.84 1de9A1 SER 123 H 0.03 0.42 0.21 -0.55 8.46 8.57 1de9A1 SER 123 HA 0.01 0.14 0.56 -0.75 4.49 4.45 1de9A1 SER 123 HB2 0.00 0.01 0.11 -0.04 3.95 4.04 1de9A1 SER 123 HB3 0.01 -0.00 0.15 -0.04 3.93 4.05 1de9A1 ASP 124 H 0.02 0.09 -0.19 -0.55 8.40 7.77 1de9A1 ASP 124 HA -0.00 0.15 0.59 -0.75 4.63 4.61 1de9A1 ASP 124 HB2 -0.01 0.08 -0.24 -0.04 2.71 2.50 1de9A1 ASP 124 HB3 -0.01 -0.03 0.11 -0.04 2.70 2.72 1de9A1 LYS 125 H 0.01 0.27 -0.21 -0.55 8.42 7.94 1de9A1 LYS 125 HA -0.02 0.05 0.44 -0.75 4.32 4.02 1de9A1 GLU 126 H -0.00 0.16 0.08 -0.55 8.60 8.29 1de9A1 GLU 126 HA 0.01 0.08 0.64 -0.75 4.29 4.27 1de9A1 GLU 126 HB2 -0.01 0.01 0.10 -0.04 2.09 2.15 1de9A1 GLU 126 HB3 -0.00 0.03 -0.05 -0.04 1.99 1.93 1de9A1 GLU 126 HG2 -0.01 -0.04 -0.00 -0.04 2.34 2.25 1de9A1 GLU 126 HG3 -0.01 0.03 0.01 -0.04 2.34 2.33 1de9A1 GLY 127 H 0.01 0.04 0.13 -0.55 8.43 8.06 1de9A1 GLY 127 HA2 -0.00 -0.02 0.30 -0.51 4.01 3.78 1de9A1 GLY 127 HA3 0.01 0.07 0.37 -0.51 4.01 3.95 1de9A1 TYR 128 H 0.10 0.19 -0.22 -0.55 8.29 7.81 1de9A1 TYR 128 HA -0.03 0.14 0.84 -0.75 4.56 4.75 1de9A1 TYR 128 HB2 -0.02 0.13 -0.19 -0.04 3.06 2.94 1de9A1 TYR 128 HB3 -0.02 0.02 -0.19 -0.04 2.98 2.75 1de9A1 TYR 128 HD2 -0.01 0.03 -0.02 -0.04 7.15 7.11 1de9A1 TYR 128 HE2 -0.01 -0.01 0.01 -0.04 6.85 6.80 1de9A1 SER 129 H -0.81 0.10 0.15 -0.55 8.46 7.36 1de9A1 SER 129 HA -0.42 -0.02 0.42 -0.75 4.49 3.72 1de9A1 SER 129 HB2 -0.94 -0.04 0.09 -0.04 3.95 3.01 1de9A1 SER 129 HB3 -0.28 0.14 -0.04 -0.04 3.93 3.71 1de9A1 GLY 130 H -0.06 0.38 0.32 -0.55 8.43 8.52 1de9A1 GLY 130 HA2 0.02 0.27 0.79 -0.51 4.01 4.58 1de9A1 GLY 130 HA3 -0.04 -0.10 0.93 -0.51 4.01 4.30 1de9A1 VAL 131 H 0.11 0.65 0.37 -0.55 8.24 8.82 1de9A1 VAL 131 HA 0.04 0.13 0.92 -0.75 4.13 4.47 1de9A1 VAL 131 HB 0.08 0.04 0.14 -0.04 2.12 2.34 1de9A1 VAL 131 HG13 0.06 0.01 -0.06 -0.04 0.97 0.94 1de9A1 VAL 131 HG23 0.13 0.03 -0.40 -0.04 0.95 0.67 1de9A1 GLY 132 H 0.08 0.48 0.30 -0.55 8.43 8.75 1de9A1 GLY 132 HA2 -0.02 0.17 0.60 -0.51 4.01 4.25 1de9A1 GLY 132 HA3 0.07 0.01 0.37 -0.51 4.01 3.95 1de9A1 LEU 133 H -0.44 0.79 0.30 -0.55 8.37 8.48 1de9A1 LEU 133 HA -0.02 0.31 1.01 -0.75 4.35 4.90 1de9A1 LEU 133 HB2 0.02 -0.07 -0.19 -0.04 1.64 1.36 1de9A1 LEU 133 HB3 0.01 -0.05 0.06 -0.04 1.64 1.63 1de9A1 LEU 133 HG 0.10 0.05 -0.09 -0.04 1.64 1.66 1de9A1 LEU 133 HD13 0.06 -0.03 -0.15 -0.04 0.93 0.78 1de9A1 LEU 133 HD23 0.13 0.01 -0.38 -0.04 0.89 0.61 1de9A1 LEU 134 H 0.00 0.82 0.39 -0.55 8.37 9.04 1de9A1 LEU 134 HA -0.05 0.27 1.08 -0.75 4.35 4.89 1de9A1 LEU 134 HB2 0.06 -0.10 0.13 -0.04 1.64 1.70 1de9A1 LEU 134 HB3 0.05 0.15 -0.00 -0.04 1.64 1.80 1de9A1 LEU 134 HG -0.09 0.08 -0.04 -0.04 1.64 1.55 1de9A1 LEU 134 HD13 -0.26 -0.07 -0.28 -0.04 0.93 0.29 1de9A1 LEU 134 HD23 0.19 0.00 -0.09 -0.04 0.89 0.95 1de9A1 SER 135 H 0.12 0.90 0.28 -0.55 8.46 9.22 1de9A1 SER 135 HA 0.16 0.14 1.14 -0.75 4.49 5.18 1de9A1 SER 135 HB2 0.27 -0.12 -0.17 -0.04 3.95 3.89 1de9A1 SER 135 HB3 0.25 0.02 0.02 -0.04 3.93 4.18 1de9A1 ARG 136 H 0.15 0.38 0.36 -0.55 8.46 8.80 1de9A1 ARG 136 HA 0.12 0.13 0.45 -0.75 4.34 4.29 1de9A1 ARG 136 HB2 0.09 0.23 0.37 -0.04 1.90 2.55 1de9A1 ARG 136 HB3 0.11 -0.27 0.32 -0.04 1.80 1.93 1de9A1 ARG 136 HG2 0.10 -0.07 -0.13 -0.04 1.67 1.52 1de9A1 ARG 136 HG3 0.07 0.03 0.12 -0.04 1.67 1.85 1de9A1 ARG 136 HD2 0.05 -0.01 0.04 -0.04 3.22 3.26 1de9A1 ARG 136 HD3 0.06 0.01 0.12 -0.04 3.22 3.37 1de9A1 GLN 137 H 0.16 0.02 0.12 -0.55 8.47 8.23 1de9A1 GLN 137 HA 0.15 0.09 0.55 -0.75 4.36 4.40 1de9A1 GLN 137 HB2 0.18 -0.04 -0.02 -0.04 2.15 2.22 1de9A1 GLN 137 HB3 0.10 0.01 0.07 -0.04 2.02 2.16 1de9A1 GLN 137 HG2 0.09 0.03 0.05 -0.04 2.40 2.52 1de9A1 GLN 137 HG3 0.10 -0.01 0.07 -0.04 2.39 2.50 1de9A1 GLN 137 HE21 0.09 -0.03 0.01 -0.04 6.97 7.01 1de9A1 GLN 137 HE22 0.13 -0.02 -0.00 -0.04 7.69 7.76 1de9A1 CYS 138 H -0.07 0.09 0.10 -0.55 8.50 8.07 1de9A1 CYS 138 HA -0.53 0.21 0.64 -0.75 4.58 4.15 1de9A1 CYS 138 HB2 -0.86 0.00 0.04 -0.04 2.97 2.10 1de9A1 CYS 138 HB3 -0.20 -0.07 0.10 -0.04 2.97 2.76 1de9A1 PRO 139 HA -0.70 -0.00 0.44 -0.51 4.44 3.66 1de9A1 PRO 139 HB2 -0.45 -0.03 -0.16 -0.04 2.28 1.59 1de9A1 PRO 139 HB3 -0.90 0.01 -0.12 -0.04 2.02 0.96 1de9A1 PRO 139 HG2 -0.08 0.02 -0.08 -0.04 2.03 1.86 1de9A1 PRO 139 HG3 -0.15 0.04 -0.10 -0.04 2.03 1.79 1de9A1 PRO 139 HD2 -0.02 0.06 0.11 -0.04 3.68 3.79 1de9A1 PRO 139 HD3 -0.06 0.31 0.24 -0.04 3.65 4.10 1de9A1 LEU 140 H -0.41 0.20 0.28 -0.55 8.37 7.90 1de9A1 LEU 140 HA -0.14 -0.00 0.33 -0.75 4.35 3.78 1de9A1 LEU 140 HB2 -0.22 0.27 0.11 -0.04 1.64 1.75 1de9A1 LEU 140 HB3 -0.13 -0.05 -0.04 -0.04 1.64 1.38 1de9A1 LEU 140 HG -0.10 -0.12 -0.07 -0.04 1.64 1.31 1de9A1 LEU 140 HD13 -0.06 0.04 -0.09 -0.04 0.93 0.78 1de9A1 LEU 140 HD23 -0.06 -0.02 0.00 -0.04 0.89 0.78 1de9A1 LYS 141 H -0.32 0.33 -0.09 -0.55 8.42 7.78 1de9A1 LYS 141 HA -0.17 0.10 0.63 -0.75 4.32 4.12 1de9A1 LYS 141 HB2 -0.11 0.12 -0.10 -0.04 1.87 1.74 1de9A1 LYS 141 HB3 -0.15 -0.04 -0.14 -0.04 1.79 1.42 1de9A1 LYS 141 HG2 -0.15 0.00 -0.47 -0.04 1.46 0.80 1de9A1 LYS 141 HG3 -0.09 0.00 -0.09 -0.04 1.46 1.25 1de9A1 LYS 141 HD2 -0.12 -0.04 -0.10 -0.04 1.69 1.39 1de9A1 LYS 141 HD3 -0.08 -0.03 -0.13 -0.04 1.68 1.40 1de9A1 LYS 141 HE2 -0.08 0.03 -0.09 -0.04 2.99 2.81 1de9A1 LYS 141 HE3 -0.06 0.01 -0.07 -0.04 2.99 2.83 1de9A1 VAL 142 H -0.25 0.22 0.12 -0.55 8.24 7.77 1de9A1 VAL 142 HA -0.39 0.34 1.21 -0.75 4.13 4.53 1de9A1 VAL 142 HB -0.84 -0.03 0.11 -0.04 2.12 1.31 1de9A1 VAL 142 HG13 -0.75 0.01 -0.18 -0.04 0.97 0.01 1de9A1 VAL 142 HG23 -0.99 0.00 -0.20 -0.04 0.95 -0.28 1de9A1 SER 143 H -0.28 0.53 0.29 -0.55 8.46 8.45 1de9A1 SER 143 HA -0.25 0.15 0.95 -0.75 4.49 4.58 1de9A1 SER 143 HB2 -0.00 0.04 0.02 -0.04 3.95 3.97 1de9A1 SER 143 HB3 -0.06 0.01 -0.03 -0.04 3.93 3.82 1de9A1 TYR 144 H 0.14 0.14 0.20 -0.55 8.29 8.22 1de9A1 TYR 144 HA 0.03 0.21 1.01 -0.75 4.56 5.06 1de9A1 TYR 144 HB2 0.04 -0.03 0.09 -0.04 3.06 3.11 1de9A1 TYR 144 HB3 0.05 -0.04 0.18 -0.04 2.98 3.13 1de9A1 TYR 144 HD2 0.05 -0.04 0.04 -0.04 7.15 7.16 1de9A1 TYR 144 HE2 0.09 0.06 0.03 -0.04 6.85 7.00 1de9A1 GLY 145 H 0.13 0.41 0.22 -0.55 8.43 8.65 1de9A1 GLY 145 HA2 0.05 -0.07 0.38 -0.51 4.01 3.85 1de9A1 GLY 145 HA3 0.05 -0.00 0.37 -0.51 4.01 3.91 1de9A1 ILE 146 H -0.11 0.01 0.04 -0.55 8.25 7.64 1de9A1 ILE 146 HA -1.26 0.35 0.82 -0.75 4.18 3.34 1de9A1 ILE 146 HB -0.92 0.12 0.08 -0.04 1.89 1.13 1de9A1 ILE 146 HG12 -0.10 -0.12 -0.08 -0.04 1.49 1.16 1de9A1 ILE 146 HG13 -0.12 -0.01 -0.23 -0.04 1.21 0.80 1de9A1 ILE 146 HG23 -0.38 -0.00 -0.19 -0.04 0.93 0.32 1de9A1 ILE 146 HD13 -0.40 0.04 -0.18 -0.04 0.88 0.30 1de9A1 GLY 147 H -0.06 0.11 -0.16 -0.55 8.43 7.77 1de9A1 GLY 147 HA2 0.04 0.04 0.25 -0.51 4.01 3.83 1de9A1 GLY 147 HA3 0.08 0.21 0.46 -0.51 4.01 4.25 1de9A1 ASP 148 H -0.00 -0.03 -0.31 -0.55 8.40 7.51 1de9A1 ASP 148 HA 0.01 0.25 0.85 -0.75 4.63 4.99 1de9A1 ASP 148 HB2 0.06 0.22 -0.19 -0.04 2.71 2.77 1de9A1 ASP 148 HB3 0.12 -0.13 0.06 -0.04 2.70 2.71 1de9A1 GLU 149 H -0.00 0.32 0.02 -0.55 8.60 8.39 1de9A1 GLU 149 HA 0.01 0.02 0.22 -0.75 4.29 3.79 1de9A1 GLU 149 HB2 -0.02 0.03 0.04 -0.04 2.09 2.10 1de9A1 GLU 149 HB3 -0.00 0.05 0.05 -0.04 1.99 2.05 1de9A1 GLU 149 HG2 0.00 0.06 0.02 -0.04 2.34 2.39 1de9A1 GLU 149 HG3 0.01 -0.02 0.02 -0.04 2.34 2.30 1de9A1 GLU 150 H -0.13 0.10 -0.42 -0.55 8.60 7.60 1de9A1 GLU 150 HA -0.04 0.22 0.83 -0.75 4.29 4.55 1de9A1 GLU 150 HB2 -0.07 0.03 0.12 -0.04 2.09 2.13 1de9A1 GLU 150 HB3 -0.09 0.01 0.01 -0.04 1.99 1.87 1de9A1 GLU 150 HG2 -0.30 -0.02 -0.05 -0.04 2.34 1.92 1de9A1 GLU 150 HG3 -1.04 0.03 -0.26 -0.04 2.34 1.03 1de9A1 HIS 151 H 0.01 0.69 0.06 -0.55 8.41 8.62 1de9A1 HIS 151 HA 0.30 0.23 0.91 -0.75 4.63 5.31 1de9A1 HIS 151 HB2 0.08 0.01 0.03 -0.04 3.26 3.34 1de9A1 HIS 151 HB3 0.46 -0.01 0.09 -0.04 3.20 3.69 1de9A1 HIS 151 HD2 -0.05 0.02 -0.06 -0.04 6.97 6.84 1de9A1 HIS 151 HE1 0.16 0.01 -0.20 -0.04 7.75 7.67 1de9A1 ASP 152 H 0.10 0.26 -0.10 -0.55 8.40 8.11 1de9A1 ASP 152 HA 0.13 0.08 0.77 -0.75 4.63 4.86 1de9A1 ASP 152 HB2 0.05 0.12 -0.03 -0.04 2.71 2.81 1de9A1 ASP 152 HB3 0.07 0.07 0.13 -0.04 2.70 2.93 1de9A1 GLN 153 H 0.11 0.17 -0.49 -0.55 8.47 7.71 1de9A1 GLN 153 HA 0.05 0.25 0.71 -0.75 4.36 4.61 1de9A1 GLN 153 HB2 0.04 0.06 -0.03 -0.04 2.15 2.18 1de9A1 GLN 153 HB3 0.02 -0.02 0.14 -0.04 2.02 2.11 1de9A1 GLN 153 HG2 0.04 -0.00 -0.07 -0.04 2.40 2.33 1de9A1 GLN 153 HG3 0.01 0.04 0.02 -0.04 2.39 2.42 1de9A1 GLN 153 HE21 0.01 0.03 -0.01 -0.04 6.97 6.96 1de9A1 GLN 153 HE22 0.01 -0.03 0.02 -0.04 7.69 7.65 1de9A1 GLU 154 H 0.08 0.13 -0.28 -0.55 8.60 7.98 1de9A1 GLU 154 HA 0.08 0.19 0.97 -0.75 4.29 4.78 1de9A1 GLU 154 HB2 0.03 0.03 -0.03 -0.04 2.09 2.09 1de9A1 GLU 154 HB3 0.09 0.00 0.10 -0.04 1.99 2.14 1de9A1 GLU 154 HG2 0.17 0.05 -0.09 -0.04 2.34 2.43 1de9A1 GLU 154 HG3 0.06 -0.07 -0.50 -0.04 2.34 1.79 1de9A1 GLY 155 H 0.06 0.20 -0.35 -0.55 8.43 7.79 1de9A1 GLY 155 HA2 0.08 0.04 0.08 -0.51 4.01 3.70 1de9A1 GLY 155 HA3 0.06 0.00 -0.16 -0.51 4.01 3.40 1de9A1 ARG 156 H 0.07 -0.01 -0.02 -0.55 8.46 7.94 1de9A1 ARG 156 HA 0.06 0.20 0.94 -0.75 4.34 4.78 1de9A1 ARG 156 HB2 -0.05 -0.02 -0.02 -0.04 1.90 1.77 1de9A1 ARG 156 HB3 -0.19 0.08 0.07 -0.04 1.80 1.72 1de9A1 ARG 156 HG2 -0.13 0.04 -0.07 -0.04 1.67 1.46 1de9A1 ARG 156 HG3 -0.07 -0.14 -0.51 -0.04 1.67 0.91 1de9A1 ARG 156 HD2 -0.37 -0.03 -0.03 -0.04 3.22 2.76 1de9A1 ARG 156 HD3 -0.80 0.14 0.02 -0.04 3.22 2.54 1de9A1 VAL 157 H 0.11 -0.05 0.11 -0.55 8.24 7.86 1de9A1 VAL 157 HA 0.11 0.45 1.15 -0.75 4.13 5.08 1de9A1 VAL 157 HB 0.06 -0.23 -0.01 -0.04 2.12 1.91 1de9A1 VAL 157 HG13 0.09 0.06 -0.33 -0.04 0.97 0.75 1de9A1 VAL 157 HG23 0.13 -0.00 -0.27 -0.04 0.95 0.76 1de9A1 ILE 158 H 0.10 0.54 0.19 -0.55 8.25 8.52 1de9A1 ILE 158 HA -0.02 0.18 0.88 -0.75 4.18 4.46 1de9A1 ILE 158 HB 0.06 -0.04 -0.03 -0.04 1.89 1.83 1de9A1 ILE 158 HG12 0.22 0.10 -0.21 -0.04 1.49 1.55 1de9A1 ILE 158 HG13 0.17 -0.14 -0.64 -0.04 1.21 0.57 1de9A1 ILE 158 HG23 -0.10 0.02 -0.29 -0.04 0.93 0.51 1de9A1 ILE 158 HD13 0.15 -0.04 -0.53 -0.04 0.88 0.41 1de9A1 VAL 159 H -0.11 0.83 0.30 -0.55 8.24 8.71 1de9A1 VAL 159 HA 0.04 0.18 1.02 -0.75 4.13 4.61 1de9A1 VAL 159 HB -0.02 -0.08 0.10 -0.04 2.12 2.08 1de9A1 VAL 159 HG13 0.05 -0.00 -0.19 -0.04 0.97 0.79 1de9A1 VAL 159 HG23 0.22 0.00 -0.17 -0.04 0.95 0.96 1de9A1 ALA 160 H -0.01 0.94 0.34 -0.55 8.40 9.13 1de9A1 ALA 160 HA -0.32 0.21 1.05 -0.75 4.34 4.53 1de9A1 ALA 160 HB3 -0.09 -0.01 0.00 -0.04 1.41 1.27 1de9A1 GLU 161 H -0.31 0.69 0.30 -0.55 8.60 8.73 1de9A1 GLU 161 HA -0.18 0.05 0.84 -0.75 4.29 4.25 1de9A1 GLU 161 HB2 -0.14 -0.04 0.04 -0.04 2.09 1.90 1de9A1 GLU 161 HB3 -0.21 -0.05 0.18 -0.04 1.99 1.88 1de9A1 GLU 161 HG2 -0.13 0.15 -0.15 -0.04 2.34 2.17 1de9A1 GLU 161 HG3 -0.10 0.04 -0.01 -0.04 2.34 2.22 1de9A1 PHE 162 H -0.16 0.61 0.35 -0.55 8.34 8.59 1de9A1 PHE 162 HA -0.18 0.03 0.91 -0.75 4.62 4.63 1de9A1 PHE 162 HB2 -0.85 0.06 0.03 -0.04 3.15 2.35 1de9A1 PHE 162 HB3 -0.20 -0.28 0.21 -0.04 3.06 2.75 1de9A1 PHE 162 HD2 -0.40 0.04 -0.09 -0.04 7.28 6.79 1de9A1 PHE 162 HE2 -0.06 0.04 -0.16 -0.04 7.38 7.16 1de9A1 PHE 162 HZ 0.01 0.04 -0.15 -0.04 7.32 7.18 1de9A1 ASP 163 H 0.17 0.05 0.15 -0.55 8.40 8.22 1de9A1 ASP 163 HA 0.02 0.19 0.63 -0.75 4.63 4.72 1de9A1 ASP 163 HB2 0.11 -0.13 0.21 -0.04 2.71 2.86 1de9A1 ASP 163 HB3 0.06 0.06 0.04 -0.04 2.70 2.82 1de9A1 SER 164 H 0.18 0.00 0.12 -0.55 8.46 8.22 1de9A1 SER 164 HA 0.10 0.18 0.53 -0.75 4.49 4.55 1de9A1 SER 164 HB2 0.12 -0.02 0.09 -0.04 3.95 4.10 1de9A1 SER 164 HB3 0.27 -0.05 0.03 -0.04 3.93 4.15 1de9A1 PHE 165 H 0.12 -0.02 -0.28 -0.55 8.34 7.60 1de9A1 PHE 165 HA 0.02 0.27 0.56 -0.75 4.62 4.72 1de9A1 PHE 165 HB2 0.02 0.10 -0.04 -0.04 3.15 3.18 1de9A1 PHE 165 HB3 0.00 0.02 -0.39 -0.04 3.06 2.65 1de9A1 PHE 165 HD2 0.00 -0.03 -0.27 -0.04 7.28 6.94 1de9A1 PHE 165 HE2 -0.19 -0.01 -0.14 -0.04 7.38 6.99 1de9A1 PHE 165 HZ -0.67 0.01 -0.14 -0.04 7.32 6.48 1de9A1 VAL 166 H 0.22 0.58 0.21 -0.55 8.24 8.70 1de9A1 VAL 166 HA -0.13 0.07 0.92 -0.75 4.13 4.24 1de9A1 VAL 166 HB 0.01 0.05 -0.01 -0.04 2.12 2.13 1de9A1 VAL 166 HG13 -0.02 -0.03 -0.32 -0.04 0.97 0.56 1de9A1 VAL 166 HG23 -0.05 -0.00 -0.24 -0.04 0.95 0.61 1de9A1 LEU 167 H 0.08 0.81 0.30 -0.55 8.37 9.01 1de9A1 LEU 167 HA 0.27 0.31 1.12 -0.75 4.35 5.29 1de9A1 LEU 167 HB2 0.52 -0.05 -0.02 -0.04 1.64 2.04 1de9A1 LEU 167 HB3 0.33 0.03 0.15 -0.04 1.64 2.10 1de9A1 LEU 167 HG 0.21 -0.04 -0.34 -0.04 1.64 1.43 1de9A1 LEU 167 HD13 0.28 0.05 -0.08 -0.04 0.93 1.14 1de9A1 LEU 167 HD23 0.25 -0.01 -0.14 -0.04 0.89 0.94 1de9A1 VAL 168 H 0.17 0.72 0.39 -0.55 8.24 8.98 1de9A1 VAL 168 HA 0.13 0.25 1.07 -0.75 4.13 4.82 1de9A1 VAL 168 HB 0.17 -0.05 0.12 -0.04 2.12 2.32 1de9A1 VAL 168 HG13 0.29 -0.01 -0.22 -0.04 0.97 0.99 1de9A1 VAL 168 HG23 0.13 0.01 -0.22 -0.04 0.95 0.83 1de9A1 THR 169 H 0.12 0.51 0.28 -0.55 8.28 8.64 1de9A1 THR 169 HA 0.12 0.29 1.00 -0.75 4.39 5.05 1de9A1 THR 169 HB 0.11 0.00 -0.02 -0.04 4.32 4.38 1de9A1 THR 169 HG23 0.08 0.05 -0.04 -0.04 1.22 1.26 1de9A1 ALA 170 H 0.12 0.44 0.31 -0.55 8.40 8.73 1de9A1 ALA 170 HA 0.11 0.35 0.79 -0.75 4.34 4.83 1de9A1 ALA 170 HB3 0.18 -0.01 -0.21 -0.04 1.41 1.34 1de9A1 TYR 171 H 0.03 0.43 0.14 -0.55 8.29 8.34 1de9A1 TYR 171 HA -0.09 0.21 0.96 -0.75 4.56 4.88 1de9A1 TYR 171 HB2 -0.12 -0.08 0.09 -0.04 3.06 2.91 1de9A1 TYR 171 HB3 -0.14 0.01 0.24 -0.04 2.98 3.05 1de9A1 TYR 171 HD2 -0.20 0.00 0.09 -0.04 7.15 7.00 1de9A1 TYR 171 HE2 -0.28 -0.05 0.03 -0.04 6.85 6.51 1de9A1 VAL 172 H -0.18 0.56 0.04 -0.55 8.24 8.11 1de9A1 VAL 172 HA -0.86 0.05 0.34 -0.75 4.13 2.90 1de9A1 VAL 172 HB -0.17 -0.09 -0.29 -0.04 2.12 1.53 1de9A1 VAL 172 HG13 -0.23 0.04 -0.18 -0.04 0.97 0.56 1de9A1 VAL 172 HG23 0.12 0.06 -0.02 -0.04 0.95 1.07 1de9A1 PRO 173 HA -0.51 -0.01 0.46 -0.51 4.44 3.88 1de9A1 PRO 173 HB2 -0.38 -0.03 0.07 -0.04 2.28 1.91 1de9A1 PRO 173 HB3 -0.10 0.03 0.04 -0.04 2.02 1.95 1de9A1 PRO 173 HG2 -1.25 0.02 0.07 -0.04 2.03 0.83 1de9A1 PRO 173 HG3 -0.95 0.05 0.08 -0.04 2.03 1.17 1de9A1 PRO 173 HD2 -2.10 0.09 0.15 -0.04 3.68 1.78 1de9A1 PRO 173 HD3 -2.30 0.13 0.18 -0.04 3.65 1.62 1de9A1 ASN 174 H -0.25 0.10 0.19 -0.55 8.53 8.03 1de9A1 ASN 174 HA -0.13 0.12 0.50 -0.75 4.76 4.49 1de9A1 ASN 174 HB2 -0.11 0.10 0.12 -0.04 2.88 2.95 1de9A1 ASN 174 HB3 -0.05 -0.02 0.12 -0.04 2.79 2.80 1de9A1 ASN 174 HD21 -0.12 0.04 -0.05 -0.04 7.03 6.86 1de9A1 ASN 174 HD22 -0.06 0.04 -0.00 -0.04 7.74 7.68 1de9A1 ALA 175 H -0.04 0.17 0.14 -0.55 8.40 8.12 1de9A1 ALA 175 HA 0.03 0.13 0.20 -0.75 4.34 3.95 1de9A1 ALA 175 HB3 0.02 -0.01 0.04 -0.04 1.41 1.42 1de9A1 GLY 176 H -0.02 -0.01 -0.41 -0.55 8.43 7.44 1de9A1 GLY 176 HA2 -0.01 0.04 0.26 -0.51 4.01 3.79 1de9A1 GLY 176 HA3 0.00 0.15 0.39 -0.51 4.01 4.04 1de9A1 ARG 177 H 0.00 0.16 0.17 -0.55 8.46 8.23 1de9A1 ARG 177 HA 0.01 0.05 0.57 -0.75 4.34 4.22 1de9A1 ARG 177 HB2 0.01 0.03 0.13 -0.04 1.90 2.03 1de9A1 ARG 177 HB3 0.01 0.06 0.08 -0.04 1.80 1.91 1de9A1 ARG 177 HG2 0.00 -0.07 0.09 -0.04 1.67 1.65 1de9A1 ARG 177 HG3 0.01 0.07 0.06 -0.04 1.67 1.77 1de9A1 ARG 177 HD2 0.02 0.05 0.06 -0.04 3.22 3.31 1de9A1 ARG 177 HD3 0.01 -0.05 0.08 -0.04 3.22 3.23 1de9A1 GLY 178 H 0.03 0.17 0.20 -0.55 8.43 8.28 1de9A1 GLY 178 HA2 0.03 0.08 0.35 -0.51 4.01 3.96 1de9A1 GLY 178 HA3 0.02 0.09 0.36 -0.51 4.01 3.97 1de9A1 LEU 179 H 0.03 0.13 -0.55 -0.55 8.37 7.43 1de9A1 LEU 179 HA 0.03 0.05 0.15 -0.75 4.35 3.82 1de9A1 LEU 179 HB2 0.03 0.14 0.05 -0.04 1.64 1.82 1de9A1 LEU 179 HB3 0.03 -0.11 0.11 -0.04 1.64 1.63 1de9A1 LEU 179 HG 0.04 -0.12 -0.33 -0.04 1.64 1.19 1de9A1 LEU 179 HD13 0.04 0.05 -0.04 -0.04 0.93 0.93 1de9A1 LEU 179 HD23 0.05 0.05 -0.13 -0.04 0.89 0.82 1de9A1 VAL 180 H 0.02 0.30 -0.31 -0.55 8.24 7.70 1de9A1 VAL 180 HA 0.02 0.14 0.48 -0.75 4.13 4.01 1de9A1 VAL 180 HB 0.00 -0.03 0.04 -0.04 2.12 2.09 1de9A1 VAL 180 HG13 0.01 0.03 0.03 -0.04 0.97 1.00 1de9A1 VAL 180 HG23 0.00 0.02 0.06 -0.04 0.95 0.99 1de9A1 ARG 181 H 0.03 0.59 -0.04 -0.55 8.46 8.49 1de9A1 ARG 181 HA 0.07 0.14 0.71 -0.75 4.34 4.51 1de9A1 ARG 181 HB2 0.02 0.01 -0.05 -0.04 1.90 1.84 1de9A1 ARG 181 HB3 0.06 0.08 0.05 -0.04 1.80 1.95 1de9A1 ARG 181 HG2 0.32 -0.09 0.03 -0.04 1.67 1.89 1de9A1 ARG 181 HG3 0.07 -0.02 0.05 -0.04 1.67 1.74 1de9A1 ARG 181 HD2 -0.09 0.01 -0.03 -0.04 3.22 3.07 1de9A1 ARG 181 HD3 -0.00 0.08 -0.04 -0.04 3.22 3.22 1de9A1 LEU 182 H 0.05 0.46 -0.42 -0.55 8.37 7.91 1de9A1 LEU 182 HA 0.04 0.00 0.39 -0.75 4.35 4.03 1de9A1 LEU 182 HB2 0.04 0.02 0.12 -0.04 1.64 1.78 1de9A1 LEU 182 HB3 0.04 0.10 0.11 -0.04 1.64 1.85 1de9A1 LEU 182 HG 0.03 0.07 0.02 -0.04 1.64 1.72 1de9A1 LEU 182 HD13 0.03 -0.01 -0.17 -0.04 0.93 0.74 1de9A1 LEU 182 HD23 0.03 -0.04 0.04 -0.04 0.89 0.88 1de9A1 GLU 183 H 0.06 0.24 -0.10 -0.55 8.60 8.25 1de9A1 GLU 183 HA 0.05 0.07 0.34 -0.75 4.29 3.99 1de9A1 GLU 183 HB2 0.05 0.05 0.10 -0.04 2.09 2.24 1de9A1 GLU 183 HB3 0.08 0.02 0.03 -0.04 1.99 2.08 1de9A1 GLU 183 HG2 0.07 -0.01 -0.09 -0.04 2.34 2.26 1de9A1 GLU 183 HG3 0.04 0.01 0.04 -0.04 2.34 2.39 1de9A1 TYR 184 H 0.19 0.13 -0.41 -0.55 8.29 7.64 1de9A1 TYR 184 HA 0.08 0.09 0.48 -0.75 4.56 4.45 1de9A1 TYR 184 HB2 0.05 0.02 0.05 -0.04 3.06 3.13 1de9A1 TYR 184 HB3 0.03 0.08 0.08 -0.04 2.98 3.14 1de9A1 TYR 184 HD2 0.06 0.03 -0.07 -0.04 7.15 7.14 1de9A1 TYR 184 HE2 0.12 0.02 -0.06 -0.04 6.85 6.89 1de9A1 ARG 185 H 0.07 0.54 -0.06 -0.55 8.46 8.45 1de9A1 ARG 185 HA -0.24 0.03 0.40 -0.75 4.34 3.77 1de9A1 ARG 185 HB2 -0.02 0.04 0.05 -0.04 1.90 1.93 1de9A1 ARG 185 HB3 0.01 0.13 0.20 -0.04 1.80 2.10 1de9A1 ARG 185 HG2 0.01 -0.09 -0.01 -0.04 1.67 1.54 1de9A1 ARG 185 HG3 0.04 -0.02 -0.30 -0.04 1.67 1.35 1de9A1 ARG 185 HD2 0.05 -0.14 0.07 -0.04 3.22 3.16 1de9A1 ARG 185 HD3 -0.14 0.33 0.06 -0.04 3.22 3.44 1de9A1 GLN 186 H -0.00 0.46 -0.31 -0.55 8.47 8.07 1de9A1 GLN 186 HA 0.02 -0.00 0.30 -0.75 4.36 3.92 1de9A1 GLN 186 HB2 0.02 0.23 0.10 -0.04 2.15 2.46 1de9A1 GLN 186 HB3 0.01 -0.02 -0.00 -0.04 2.02 1.97 1de9A1 GLN 186 HG2 0.02 -0.03 -0.04 -0.04 2.40 2.32 1de9A1 GLN 186 HG3 0.02 0.11 0.01 -0.04 2.39 2.49 1de9A1 GLN 186 HE21 0.02 -0.02 -0.02 -0.04 6.97 6.92 1de9A1 GLN 186 HE22 0.03 0.13 0.06 -0.04 7.69 7.87 1de9A1 ARG 187 H -0.05 0.32 -0.30 -0.55 8.46 7.89 1de9A1 ARG 187 HA 0.01 0.02 0.45 -0.75 4.34 4.07 1de9A1 ARG 187 HB2 0.07 0.06 0.19 -0.04 1.90 2.17 1de9A1 ARG 187 HB3 0.12 0.02 0.02 -0.04 1.80 1.91 1de9A1 ARG 187 HG2 0.13 -0.04 0.05 -0.04 1.67 1.76 1de9A1 ARG 187 HG3 0.07 -0.00 0.04 -0.04 1.67 1.74 1de9A1 ARG 187 HD2 0.17 -0.02 -0.02 -0.04 3.22 3.31 1de9A1 ARG 187 HD3 0.09 -0.01 -0.01 -0.04 3.22 3.25 1de9A1 TRP 188 H -0.20 0.47 -0.20 -0.55 7.97 7.49 1de9A1 TRP 188 HA -0.90 -0.03 0.39 -0.75 4.62 3.33 1de9A1 TRP 188 HB2 -0.75 -0.05 0.09 -0.04 3.23 2.47 1de9A1 TRP 188 HB3 -0.48 0.21 0.29 -0.04 3.23 3.21 1de9A1 TRP 188 HD1 -0.16 0.03 -0.05 -0.04 7.22 7.01 1de9A1 TRP 188 HE1 -0.28 0.02 -0.10 -0.04 10.20 9.79 1de9A1 TRP 188 HE3 -0.39 -0.01 0.03 -0.04 7.59 7.18 1de9A1 TRP 188 HZ2 -1.22 0.02 -0.16 -0.04 7.44 6.04 1de9A1 TRP 188 HZ3 -0.13 0.08 0.02 -0.04 7.13 7.06 1de9A1 TRP 188 HH2 -0.44 -0.06 -0.14 -0.04 7.19 6.51 1de9A1 ASP 189 H 0.10 0.68 0.05 -0.55 8.40 8.69 1de9A1 ASP 189 HA -0.07 -0.02 0.28 -0.75 4.63 4.06 1de9A1 ASP 189 HB2 0.03 0.09 0.13 -0.04 2.71 2.91 1de9A1 ASP 189 HB3 0.03 0.00 -0.03 -0.04 2.70 2.66 1de9A1 GLU 190 H -0.07 0.42 -0.19 -0.55 8.60 8.21 1de9A1 GLU 190 HA -0.07 0.02 0.37 -0.75 4.29 3.85 1de9A1 GLU 190 HB2 -0.03 0.03 0.11 -0.04 2.09 2.17 1de9A1 GLU 190 HB3 -0.04 0.04 0.14 -0.04 1.99 2.09 1de9A1 GLU 190 HG2 -0.04 0.00 -0.22 -0.04 2.34 2.04 1de9A1 GLU 190 HG3 -0.04 -0.01 -0.01 -0.04 2.34 2.25 1de9A1 ALA 191 H -0.13 0.40 -0.08 -0.55 8.40 8.05 1de9A1 ALA 191 HA -0.04 -0.00 0.30 -0.75 4.34 3.85 1de9A1 ALA 191 HB3 -0.08 0.02 0.11 -0.04 1.41 1.41 1de9A1 PHE 192 H -0.43 0.74 -0.24 -0.55 8.34 7.86 1de9A1 PHE 192 HA -0.50 -0.04 0.35 -0.75 4.62 3.68 1de9A1 PHE 192 HB2 -1.79 -0.00 -0.05 -0.04 3.15 1.27 1de9A1 PHE 192 HB3 -0.61 0.12 0.09 -0.04 3.06 2.63 1de9A1 PHE 192 HD2 -0.22 -0.00 -0.06 -0.04 7.28 6.96 1de9A1 PHE 192 HE2 0.10 0.00 -0.16 -0.04 7.38 7.28 1de9A1 PHE 192 HZ 0.14 0.02 -0.20 -0.04 7.32 7.24 1de9A1 ARG 193 H -0.18 0.76 0.09 -0.55 8.46 8.57 1de9A1 ARG 193 HA -0.40 -0.04 0.36 -0.75 4.34 3.51 1de9A1 ARG 193 HB2 -0.19 -0.02 0.04 -0.04 1.90 1.68 1de9A1 ARG 193 HB3 -0.19 -0.03 0.11 -0.04 1.80 1.64 1de9A1 ARG 193 HG2 -0.11 0.13 0.14 -0.04 1.67 1.79 1de9A1 ARG 193 HG3 -0.11 0.05 -0.14 -0.04 1.67 1.42 1de9A1 ARG 193 HD2 -0.10 0.03 -0.20 -0.04 3.22 2.91 1de9A1 ARG 193 HD3 -0.11 -0.08 -0.24 -0.04 3.22 2.75 1de9A1 LYS 194 H -0.11 0.63 -0.28 -0.55 8.42 8.11 1de9A1 LYS 194 HA -0.09 0.02 0.34 -0.75 4.32 3.84 1de9A1 LYS 194 HB2 -0.03 0.11 0.08 -0.04 1.87 1.99 1de9A1 LYS 194 HB3 -0.03 -0.05 -0.03 -0.04 1.79 1.65 1de9A1 LYS 194 HG2 -0.05 -0.02 -0.03 -0.04 1.46 1.33 1de9A1 LYS 194 HG3 -0.06 0.09 -0.05 -0.04 1.46 1.40 1de9A1 LYS 194 HD2 -0.02 -0.05 -0.15 -0.04 1.69 1.43 1de9A1 LYS 194 HD3 -0.02 -0.01 -0.05 -0.04 1.68 1.56 1de9A1 LYS 194 HE2 -0.03 -0.03 -0.08 -0.04 2.99 2.82 1de9A1 LYS 194 HE3 -0.02 -0.04 -0.06 -0.04 2.99 2.83 1de9A1 PHE 195 H 0.04 0.46 -0.23 -0.55 8.34 8.07 1de9A1 PHE 195 HA -0.07 0.04 0.46 -0.75 4.62 4.29 1de9A1 PHE 195 HB2 -0.05 0.04 0.13 -0.04 3.15 3.24 1de9A1 PHE 195 HB3 -0.09 0.16 0.25 -0.04 3.06 3.35 1de9A1 PHE 195 HD2 -0.03 0.06 -0.08 -0.04 7.28 7.19 1de9A1 PHE 195 HE2 0.03 -0.03 -0.18 -0.04 7.38 7.16 1de9A1 PHE 195 HZ 0.01 0.01 -0.14 -0.04 7.32 7.16 1de9A1 LEU 196 H -0.13 0.53 -0.00 -0.55 8.37 8.22 1de9A1 LEU 196 HA -0.41 0.00 0.41 -0.75 4.35 3.60 1de9A1 LEU 196 HB2 -0.33 0.11 0.07 -0.04 1.64 1.45 1de9A1 LEU 196 HB3 -0.23 -0.04 -0.05 -0.04 1.64 1.28 1de9A1 LEU 196 HG -0.21 0.03 -0.03 -0.04 1.64 1.39 1de9A1 LEU 196 HD13 -0.99 -0.02 -0.16 -0.04 0.93 -0.28 1de9A1 LEU 196 HD23 -0.01 -0.01 -0.10 -0.04 0.89 0.73 1de9A1 LYS 197 H -0.20 0.55 -0.27 -0.55 8.42 7.95 1de9A1 LYS 197 HA -0.16 0.06 0.45 -0.75 4.32 3.91 1de9A1 LYS 197 HB2 -0.14 0.02 0.01 -0.04 1.87 1.72 1de9A1 LYS 197 HB3 -0.12 0.08 0.05 -0.04 1.79 1.76 1de9A1 LYS 197 HG2 -0.10 -0.07 -0.12 -0.04 1.46 1.14 1de9A1 LYS 197 HG3 -0.11 0.19 0.13 -0.04 1.46 1.63 1de9A1 LYS 197 HD2 -0.10 -0.03 -0.21 -0.04 1.69 1.31 1de9A1 LYS 197 HD3 -0.08 -0.10 -0.07 -0.04 1.68 1.39 1de9A1 LYS 197 HE2 -0.07 0.14 0.04 -0.04 2.99 3.06 1de9A1 LYS 197 HE3 -0.06 -0.06 0.00 -0.04 2.99 2.82 1de9A1 GLY 198 H -0.22 0.36 -0.43 -0.55 8.43 7.60 1de9A1 GLY 198 HA2 -0.12 0.07 0.54 -0.51 4.01 3.99 1de9A1 GLY 198 HA3 -0.16 0.05 0.28 -0.51 4.01 3.66 1de9A1 LEU 199 H -0.32 0.25 -0.28 -0.55 8.37 7.48 1de9A1 LEU 199 HA -0.20 0.08 0.60 -0.75 4.35 4.08 1de9A1 LEU 199 HB2 -0.37 0.07 0.17 -0.04 1.64 1.48 1de9A1 LEU 199 HB3 -0.18 0.01 -0.10 -0.04 1.64 1.32 1de9A1 LEU 199 HG -0.74 0.05 -0.08 -0.04 1.64 0.84 1de9A1 LEU 199 HD13 -0.15 -0.03 -0.13 -0.04 0.93 0.59 1de9A1 LEU 199 HD23 -0.15 -0.00 -0.05 -0.04 0.89 0.64 1de9A1 ALA 200 H -0.16 0.56 0.04 -0.55 8.40 8.29 1de9A1 ALA 200 HA -0.07 0.32 0.37 -0.75 4.34 4.21 1de9A1 ALA 200 HB3 -0.11 -0.01 0.02 -0.04 1.41 1.28 1de9A1 SER 201 H -0.11 0.21 -0.52 -0.55 8.46 7.49 1de9A1 SER 201 HA -0.07 0.02 0.28 -0.75 4.49 3.97 1de9A1 SER 201 HB2 -0.06 -0.09 0.05 -0.04 3.95 3.80 1de9A1 SER 201 HB3 -0.08 0.20 0.15 -0.04 3.93 4.15 1de9A1 ARG 202 H -0.07 0.25 -0.60 -0.55 8.46 7.49 1de9A1 ARG 202 HA -0.04 0.08 0.74 -0.75 4.34 4.37 1de9A1 ARG 202 HB2 -0.06 -0.05 0.02 -0.04 1.90 1.77 1de9A1 ARG 202 HB3 -0.07 0.14 0.12 -0.04 1.80 1.95 1de9A1 ARG 202 HG2 -0.04 0.03 -0.27 -0.04 1.67 1.36 1de9A1 ARG 202 HG3 -0.04 -0.06 0.01 -0.04 1.67 1.53 1de9A1 ARG 202 HD2 -0.04 -0.05 -0.05 -0.04 3.22 3.03 1de9A1 ARG 202 HD3 -0.05 -0.04 -0.02 -0.04 3.22 3.07 1de9A1 LYS 203 H -0.05 0.44 0.05 -0.55 8.42 8.31 1de9A1 LYS 203 HA -0.00 0.14 0.72 -0.75 4.32 4.42 1de9A1 LYS 203 HB2 -0.02 -0.00 -0.34 -0.04 1.87 1.47 1de9A1 LYS 203 HB3 -0.02 -0.06 -0.13 -0.04 1.79 1.53 1de9A1 LYS 203 HG2 0.05 -0.03 -0.29 -0.04 1.46 1.15 1de9A1 LYS 203 HG3 0.03 0.06 -0.09 -0.04 1.46 1.41 1de9A1 LYS 203 HD2 -0.03 -0.11 -0.32 -0.04 1.69 1.19 1de9A1 LYS 203 HD3 0.00 0.02 -0.42 -0.04 1.68 1.23 1de9A1 LYS 203 HE2 -0.00 0.04 -0.06 -0.04 2.99 2.93 1de9A1 LYS 203 HE3 -0.03 -0.07 -0.13 -0.04 2.99 2.72 1de9A1 PRO 204 HA 0.01 -0.04 0.43 -0.51 4.44 4.33 1de9A1 PRO 204 HB2 0.12 0.02 0.12 -0.04 2.28 2.50 1de9A1 PRO 204 HB3 0.04 -0.08 0.03 -0.04 2.02 1.97 1de9A1 PRO 204 HG2 0.04 0.09 0.11 -0.04 2.03 2.23 1de9A1 PRO 204 HG3 0.02 -0.02 0.08 -0.04 2.03 2.07 1de9A1 PRO 204 HD2 0.06 0.23 0.21 -0.04 3.68 4.14 1de9A1 PRO 204 HD3 0.02 0.17 0.20 -0.04 3.65 4.00 1de9A1 LEU 205 H 0.01 0.07 0.25 -0.55 8.37 8.15 1de9A1 LEU 205 HA 0.11 0.33 1.16 -0.75 4.35 5.20 1de9A1 LEU 205 HB2 -0.02 0.11 -0.05 -0.04 1.64 1.63 1de9A1 LEU 205 HB3 -0.03 -0.03 0.09 -0.04 1.64 1.63 1de9A1 LEU 205 HG 0.01 -0.08 -0.39 -0.04 1.64 1.14 1de9A1 LEU 205 HD13 0.06 -0.04 -0.13 -0.04 0.93 0.79 1de9A1 LEU 205 HD23 -0.10 0.00 -0.10 -0.04 0.89 0.65 1de9A1 VAL 206 H 0.19 0.65 0.30 -0.55 8.24 8.83 1de9A1 VAL 206 HA 0.12 0.26 0.98 -0.75 4.13 4.74 1de9A1 VAL 206 HB 0.29 -0.05 0.14 -0.04 2.12 2.46 1de9A1 VAL 206 HG13 0.18 -0.01 -0.18 -0.04 0.97 0.92 1de9A1 VAL 206 HG23 -0.05 -0.00 -0.22 -0.04 0.95 0.63 1de9A1 LEU 207 H 0.13 0.73 0.24 -0.55 8.37 8.92 1de9A1 LEU 207 HA 0.16 0.32 1.09 -0.75 4.35 5.16 1de9A1 LEU 207 HB2 0.06 -0.01 -0.02 -0.04 1.64 1.63 1de9A1 LEU 207 HB3 0.07 -0.06 0.12 -0.04 1.64 1.72 1de9A1 LEU 207 HG 0.16 -0.05 -0.35 -0.04 1.64 1.35 1de9A1 LEU 207 HD13 0.27 0.06 -0.13 -0.04 0.93 1.09 1de9A1 LEU 207 HD23 0.05 -0.02 -0.15 -0.04 0.89 0.73 1de9A1 CYS 208 H 0.13 0.68 0.39 -0.55 8.50 9.15 1de9A1 CYS 208 HA -0.16 0.39 1.13 -0.75 4.58 5.19 1de9A1 CYS 208 HB2 -0.77 -0.03 0.08 -0.04 2.97 2.21 1de9A1 CYS 208 HB3 0.10 -0.01 -0.11 -0.04 2.97 2.91 1de9A1 GLY 209 H -0.20 0.31 0.24 -0.55 8.43 8.23 1de9A1 GLY 209 HA2 0.00 -0.07 0.31 -0.51 4.01 3.73 1de9A1 GLY 209 HA3 0.07 0.26 1.06 -0.51 4.01 4.89 1de9A1 ASP 210 H 0.07 0.15 0.21 -0.55 8.40 8.28 1de9A1 ASP 210 HA 0.13 0.12 0.53 -0.75 4.63 4.66 1de9A1 ASP 210 HB2 -0.02 -0.03 0.16 -0.04 2.71 2.77 1de9A1 ASP 210 HB3 0.23 -0.00 0.32 -0.04 2.70 3.21 1de9A1 LEU 211 H 0.25 0.72 0.49 -0.55 8.37 9.29 1de9A1 LEU 211 HA 0.15 0.07 0.66 -0.75 4.35 4.48 1de9A1 LEU 211 HB2 0.20 0.04 0.02 -0.04 1.64 1.87 1de9A1 LEU 211 HB3 0.24 -0.02 0.06 -0.04 1.64 1.88 1de9A1 LEU 211 HG 0.28 0.23 -0.11 -0.04 1.64 2.00 1de9A1 LEU 211 HD13 0.19 -0.01 -0.14 -0.04 0.93 0.92 1de9A1 LEU 211 HD23 0.27 0.01 -0.32 -0.04 0.89 0.81 1de9A1 ASN 212 H 0.11 0.01 -0.25 -0.55 8.53 7.85 1de9A1 ASN 212 HA 0.03 -0.06 0.28 -0.75 4.76 4.25 1de9A1 ASN 212 HB2 -0.08 0.04 -0.18 -0.04 2.88 2.61 1de9A1 ASN 212 HB3 -0.08 0.09 -0.18 -0.04 2.79 2.58 1de9A1 ASN 212 HD21 -0.20 -0.05 -0.06 -0.04 7.03 6.68 1de9A1 ASN 212 HD22 -0.10 -0.01 -0.03 -0.04 7.74 7.56 1de9A1 VAL 213 H 0.16 0.09 -0.11 -0.55 8.24 7.83 1de9A1 VAL 213 HA 0.21 0.18 0.41 -0.75 4.13 4.18 1de9A1 VAL 213 HB 0.08 0.15 0.14 -0.04 2.12 2.45 1de9A1 VAL 213 HG13 -0.09 0.06 -0.24 -0.04 0.97 0.66 1de9A1 VAL 213 HG23 0.07 -0.00 -0.46 -0.04 0.95 0.52 1de9A1 ALA 214 H 0.34 0.45 0.13 -0.55 8.40 8.78 1de9A1 ALA 214 HA 0.17 0.20 0.73 -0.75 4.34 4.69 1de9A1 ALA 214 HB3 0.05 -0.03 -0.02 -0.04 1.41 1.38 1de9A1 HIS 215 H 0.09 0.21 0.12 -0.55 8.41 8.28 1de9A1 HIS 215 HA -0.11 0.02 0.31 -0.75 4.63 4.09 1de9A1 HIS 215 HB2 -0.57 0.03 0.10 -0.04 3.26 2.79 1de9A1 HIS 215 HB3 0.07 -0.11 0.17 -0.04 3.20 3.29 1de9A1 HIS 215 HD2 0.31 -0.01 -0.02 -0.04 6.97 7.21 1de9A1 HIS 215 HE1 0.16 -0.02 -0.06 -0.04 7.75 7.79 1de9A1 GLU 216 H 0.06 0.08 0.03 -0.55 8.60 8.22 1de9A1 GLU 216 HA -0.01 0.22 0.82 -0.75 4.29 4.57 1de9A1 GLU 217 H 0.09 0.17 0.11 -0.55 8.60 8.42 1de9A1 GLU 217 HA 0.05 0.09 0.26 -0.75 4.29 3.94 1de9A1 GLU 217 HB2 0.02 -0.00 0.09 -0.04 2.09 2.16 1de9A1 GLU 217 HB3 -0.01 0.05 0.01 -0.04 1.99 2.00 1de9A1 GLU 217 HG2 0.21 0.00 0.02 -0.04 2.34 2.53 1de9A1 GLU 217 HG3 0.15 -0.01 0.09 -0.04 2.34 2.53 1de9A1 ILE 218 H -0.00 0.04 -0.33 -0.55 8.25 7.41 1de9A1 ILE 218 HA -0.05 0.11 0.45 -0.75 4.18 3.93 1de9A1 ILE 218 HB -0.03 -0.02 0.06 -0.04 1.89 1.85 1de9A1 ILE 218 HG12 -0.07 0.02 0.05 -0.04 1.49 1.44 1de9A1 ILE 218 HG13 -0.12 -0.06 0.10 -0.04 1.21 1.09 1de9A1 ILE 218 HG23 0.02 -0.01 -0.13 -0.04 0.93 0.78 1de9A1 ILE 218 HD13 -0.04 0.03 -0.39 -0.04 0.88 0.44 1de9A1 ASP 219 H -0.00 0.56 -0.44 -0.55 8.40 7.98 1de9A1 ASP 219 HA 0.03 0.21 0.62 -0.75 4.63 4.74 1de9A1 ASP 219 HB2 0.08 0.17 0.03 -0.04 2.71 2.95 1de9A1 ASP 219 HB3 0.07 -0.07 0.31 -0.04 2.70 2.97 1de9A1 LEU 220 H -0.05 0.48 -0.40 -0.55 8.37 7.85 1de9A1 LEU 220 HA -0.53 0.15 0.52 -0.75 4.35 3.74 1de9A1 LEU 220 HB2 -1.46 -0.08 0.01 -0.04 1.64 0.06 1de9A1 LEU 220 HB3 -0.82 0.05 -0.23 -0.04 1.64 0.60 1de9A1 LEU 220 HG -0.80 -0.05 -0.76 -0.04 1.64 -0.01 1de9A1 LEU 220 HD13 -1.72 -0.01 -0.21 -0.04 0.93 -1.05 1de9A1 LEU 220 HD23 -0.96 0.07 -0.20 -0.04 0.89 -0.23 1de9A1 ARG 221 H -0.67 0.29 0.11 -0.55 8.46 7.63 1de9A1 ARG 221 HA 0.00 0.14 0.53 -0.75 4.34 4.26 1de9A1 ARG 221 HB2 -0.32 0.06 0.23 -0.04 1.90 1.84 1de9A1 ARG 221 HB3 -0.20 -0.16 0.14 -0.04 1.80 1.55 1de9A1 ARG 221 HG2 -0.03 -0.02 0.01 -0.04 1.67 1.59 1de9A1 ARG 221 HG3 -0.04 -0.06 -0.15 -0.04 1.67 1.38 1de9A1 ARG 221 HD2 0.15 0.01 0.09 -0.04 3.22 3.44 1de9A1 ARG 221 HD3 0.01 0.14 0.03 -0.04 3.22 3.36 1de9A1 ASN 222 H -0.28 0.08 -0.07 -0.55 8.53 7.72 1de9A1 ASN 222 HA -0.11 0.23 0.75 -0.75 4.76 4.86 1de9A1 ASN 222 HB2 -0.12 -0.06 0.07 -0.04 2.88 2.74 1de9A1 ASN 222 HB3 -0.06 -0.02 0.04 -0.04 2.79 2.71 1de9A1 ASN 222 HD21 0.02 0.04 -0.03 -0.04 7.03 7.03 1de9A1 ASN 222 HD22 0.01 -0.02 -0.04 -0.04 7.74 7.65 1de9A1 PRO 223 HA -0.71 0.12 0.37 -0.51 4.44 3.71 1de9A1 PRO 223 HB2 -0.06 -0.05 0.07 -0.04 2.28 2.20 1de9A1 PRO 223 HB3 -0.15 -0.01 0.08 -0.04 2.02 1.90 1de9A1 PRO 223 HG2 -0.08 -0.00 0.06 -0.04 2.03 1.97 1de9A1 PRO 223 HG3 -0.22 0.38 -0.02 -0.04 2.03 2.13 1de9A1 PRO 223 HD2 -0.08 -0.10 0.24 -0.04 3.68 3.70 1de9A1 PRO 223 HD3 -0.12 0.91 0.33 -0.04 3.65 4.72 1de9A1 LYS 224 H -0.06 0.20 -0.01 -0.55 8.42 8.00 1de9A1 LYS 224 HA 0.04 0.11 0.43 -0.75 4.32 4.15 1de9A1 GLY 225 H -0.05 0.09 -0.39 -0.55 8.43 7.53 1de9A1 GLY 225 HA2 0.02 0.11 0.43 -0.51 4.01 4.06 1de9A1 GLY 225 HA3 -0.00 0.03 0.26 -0.51 4.01 3.78 1de9A1 ASN 226 H 0.00 0.32 -0.63 -0.55 8.53 7.67 1de9A1 ASN 226 HA 0.11 0.13 0.87 -0.75 4.76 5.12 1de9A1 ASN 226 HB2 -0.27 0.21 -0.05 -0.04 2.88 2.72 1de9A1 ASN 226 HB3 0.15 -0.09 0.02 -0.04 2.79 2.82 1de9A1 ASN 226 HD21 0.01 -0.10 -0.13 -0.04 7.03 6.77 1de9A1 ASN 226 HD22 -0.33 0.62 -0.04 -0.04 7.74 7.95 1de9A1 LYS 227 H 0.12 0.25 -0.06 -0.55 8.42 8.18 1de9A1 LYS 227 HA 0.18 0.22 0.39 -0.75 4.32 4.35 1de9A1 LYS 227 HB2 0.07 -0.06 0.09 -0.04 1.87 1.93 1de9A1 LYS 227 HB3 0.04 -0.03 0.05 -0.04 1.79 1.81 1de9A1 LYS 227 HG2 0.10 0.02 0.08 -0.04 1.46 1.62 1de9A1 LYS 227 HG3 0.10 0.10 0.17 -0.04 1.46 1.79 1de9A1 LYS 227 HD2 0.04 -0.00 0.06 -0.04 1.69 1.74 1de9A1 LYS 227 HD3 0.03 -0.04 0.04 -0.04 1.68 1.67 1de9A1 LYS 227 HE2 0.04 -0.01 0.03 -0.04 2.99 3.01 1de9A1 LYS 227 HE3 0.04 0.01 0.09 -0.04 2.99 3.10 1de9A1 LYS 228 H 0.09 0.06 -0.42 -0.55 8.42 7.60 1de9A1 LYS 228 HA 0.06 0.15 0.68 -0.75 4.32 4.46 1de9A1 LYS 228 HB2 0.06 0.02 -0.04 -0.04 1.87 1.86 1de9A1 LYS 228 HB3 0.05 -0.02 0.10 -0.04 1.79 1.88 1de9A1 LYS 228 HG2 0.04 0.02 -0.15 -0.04 1.46 1.33 1de9A1 LYS 228 HG3 0.05 -0.00 -0.06 -0.04 1.46 1.41 1de9A1 LYS 228 HD2 0.03 0.02 -0.03 -0.04 1.69 1.67 1de9A1 LYS 228 HD3 0.03 0.00 -0.02 -0.04 1.68 1.66 1de9A1 LYS 228 HE2 0.03 -0.02 0.01 -0.04 2.99 2.97 1de9A1 LYS 228 HE3 0.03 0.00 -0.02 -0.04 2.99 2.96 1de9A1 ASN 229 H 0.17 0.67 -0.37 -0.55 8.53 8.46 1de9A1 ASN 229 HA 0.12 0.05 0.74 -0.75 4.76 4.91 1de9A1 ASN 229 HB2 0.19 0.01 0.04 -0.04 2.88 3.08 1de9A1 ASN 229 HB3 0.37 0.09 -0.04 -0.04 2.79 3.17 1de9A1 ASN 229 HD21 0.09 -0.04 0.03 -0.04 7.03 7.06 1de9A1 ASN 229 HD22 0.11 0.03 0.01 -0.04 7.74 7.85 1de9A1 ALA 230 H 0.08 0.09 0.11 -0.55 8.40 8.14 1de9A1 ALA 230 HA 0.09 -0.03 0.44 -0.75 4.34 4.09 1de9A1 ALA 230 HB3 0.00 0.03 0.05 -0.04 1.41 1.45 1de9A1 GLY 231 H 0.13 0.05 0.23 -0.55 8.43 8.30 1de9A1 GLY 231 HA2 0.14 0.16 0.31 -0.51 4.01 4.11 1de9A1 GLY 231 HA3 0.24 0.18 0.76 -0.51 4.01 4.67 1de9A1 PHE 232 H 0.34 0.36 0.00 -0.55 8.34 8.49 1de9A1 PHE 232 HA 0.07 0.19 0.64 -0.75 4.62 4.77 1de9A1 PHE 232 HB2 -0.14 -0.07 -0.30 -0.04 3.15 2.59 1de9A1 PHE 232 HB3 -0.01 0.17 -0.08 -0.04 3.06 3.10 1de9A1 PHE 232 HD2 -0.09 0.02 -0.11 -0.04 7.28 7.06 1de9A1 PHE 232 HE2 -0.09 0.04 -0.27 -0.04 7.38 7.02 1de9A1 PHE 232 HZ -0.09 -0.15 -0.12 -0.04 7.32 6.93 1de9A1 THR 233 H 0.07 -0.15 0.11 -0.55 8.28 7.76 1de9A1 THR 233 HA -0.02 0.56 0.68 -0.75 4.39 4.85 1de9A1 THR 233 HB 0.01 0.02 0.18 -0.04 4.32 4.49 1de9A1 THR 233 HG23 0.06 -0.00 -0.01 -0.04 1.22 1.23 1de9A1 PRO 234 HA -0.13 0.17 0.52 -0.51 4.44 4.49 1de9A1 PRO 234 HB2 -0.03 -0.03 0.11 -0.04 2.28 2.29 1de9A1 PRO 234 HB3 -0.05 0.08 0.10 -0.04 2.02 2.11 1de9A1 PRO 234 HG2 -0.03 0.05 0.11 -0.04 2.03 2.12 1de9A1 PRO 234 HG3 -0.08 0.12 0.12 -0.04 2.03 2.15 1de9A1 PRO 234 HD2 -0.02 -0.00 0.27 -0.04 3.68 3.89 1de9A1 PRO 234 HD3 -0.04 0.46 0.34 -0.04 3.65 4.37 1de9A1 GLN 235 H -0.01 0.17 -0.03 -0.55 8.47 8.05 1de9A1 GLN 235 HA 0.00 0.12 0.31 -0.75 4.36 4.04 1de9A1 GLN 235 HB2 0.02 -0.06 0.01 -0.04 2.15 2.07 1de9A1 GLN 235 HB3 0.02 0.05 -0.02 -0.04 2.02 2.03 1de9A1 GLN 235 HG2 0.01 0.04 0.00 -0.04 2.40 2.42 1de9A1 GLN 235 HG3 0.01 0.04 0.03 -0.04 2.39 2.42 1de9A1 GLN 235 HE21 0.01 0.05 0.04 -0.04 6.97 7.03 1de9A1 GLN 235 HE22 0.01 0.04 0.02 -0.04 7.69 7.71 1de9A1 GLU 236 H 0.01 0.03 -0.40 -0.55 8.60 7.69 1de9A1 GLU 236 HA 0.06 0.09 0.47 -0.75 4.29 4.16 1de9A1 GLU 236 HB2 0.03 0.01 0.04 -0.04 2.09 2.13 1de9A1 GLU 236 HB3 0.07 0.15 -0.10 -0.04 1.99 2.07 1de9A1 GLU 236 HG2 0.05 0.09 0.01 -0.04 2.34 2.45 1de9A1 GLU 236 HG3 0.04 -0.08 0.01 -0.04 2.34 2.27 1de9A1 ARG 237 H -0.04 0.58 -0.15 -0.55 8.46 8.30 1de9A1 ARG 237 HA 0.10 0.05 0.31 -0.75 4.34 4.04 1de9A1 ARG 237 HB2 -0.10 -0.01 0.17 -0.04 1.90 1.92 1de9A1 ARG 237 HB3 -0.02 0.05 0.08 -0.04 1.80 1.86 1de9A1 ARG 237 HG2 -0.19 0.18 0.04 -0.04 1.67 1.65 1de9A1 ARG 237 HG3 -0.29 0.16 -0.08 -0.04 1.67 1.42 1de9A1 ARG 237 HD2 -1.88 0.04 -0.11 -0.04 3.22 1.23 1de9A1 ARG 237 HD3 -0.52 -0.13 -0.10 -0.04 3.22 2.42 1de9A1 GLN 238 H 0.02 0.62 -0.25 -0.55 8.47 8.30 1de9A1 GLN 238 HA 0.06 0.03 0.38 -0.75 4.36 4.07 1de9A1 GLN 238 HB2 0.01 0.11 0.07 -0.04 2.15 2.30 1de9A1 GLN 238 HB3 0.02 0.06 0.06 -0.04 2.02 2.11 1de9A1 GLN 238 HG2 0.01 -0.01 -0.10 -0.04 2.40 2.26 1de9A1 GLN 238 HG3 0.02 -0.01 0.03 -0.04 2.39 2.39 1de9A1 GLN 238 HE21 0.00 -0.01 -0.04 -0.04 6.97 6.88 1de9A1 GLN 238 HE22 0.00 0.01 -0.05 -0.04 7.69 7.61 1de9A1 GLY 239 H 0.05 0.39 -0.31 -0.55 8.43 8.02 1de9A1 GLY 239 HA2 0.02 -0.00 0.38 -0.51 4.01 3.89 1de9A1 GLY 239 HA3 0.06 0.05 0.32 -0.51 4.01 3.93 1de9A1 PHE 240 H 0.18 0.51 -0.31 -0.55 8.34 8.17 1de9A1 PHE 240 HA -0.09 -0.00 0.39 -0.75 4.62 4.16 1de9A1 PHE 240 HB2 -0.05 0.04 -0.00 -0.04 3.15 3.10 1de9A1 PHE 240 HB3 -0.10 0.16 0.03 -0.04 3.06 3.12 1de9A1 PHE 240 HD2 -0.86 0.04 -0.13 -0.04 7.28 6.29 1de9A1 PHE 240 HE2 -0.47 -0.02 -0.07 -0.04 7.38 6.77 1de9A1 PHE 240 HZ -0.78 -0.07 -0.08 -0.04 7.32 6.35 1de9A1 GLY 241 H 0.12 0.47 -0.15 -0.55 8.43 8.32 1de9A1 GLY 241 HA2 -0.02 0.01 0.47 -0.51 4.01 3.96 1de9A1 GLY 241 HA3 0.11 0.06 0.30 -0.51 4.01 3.96 1de9A1 GLU 242 H -0.02 0.46 -0.34 -0.55 8.60 8.15 1de9A1 GLU 242 HA -0.05 0.01 0.29 -0.75 4.29 3.80 1de9A1 GLU 242 HB2 -0.05 0.23 0.21 -0.04 2.09 2.44 1de9A1 GLU 242 HB3 -0.06 -0.05 -0.04 -0.04 1.99 1.80 1de9A1 GLU 242 HG2 -0.00 0.44 -0.02 -0.04 2.34 2.72 1de9A1 GLU 242 HG3 -0.02 -0.09 -0.05 -0.04 2.34 2.14 1de9A1 LEU 243 H -0.16 0.57 -0.02 -0.55 8.37 8.21 1de9A1 LEU 243 HA -0.19 -0.02 0.33 -0.75 4.35 3.72 1de9A1 LEU 243 HB2 -0.19 0.01 0.10 -0.04 1.64 1.51 1de9A1 LEU 243 HB3 -0.41 0.12 0.11 -0.04 1.64 1.42 1de9A1 LEU 243 HG -0.31 -0.00 -0.33 -0.04 1.64 0.97 1de9A1 LEU 243 HD13 -0.35 -0.01 -0.03 -0.04 0.93 0.50 1de9A1 LEU 243 HD23 -0.25 -0.01 -0.10 -0.04 0.89 0.49 1de9A1 LEU 244 H -0.34 0.45 -0.37 -0.55 8.37 7.55 1de9A1 LEU 244 HA -0.21 -0.09 0.38 -0.75 4.35 3.67 1de9A1 LEU 244 HB2 -0.19 0.17 0.16 -0.04 1.64 1.73 1de9A1 LEU 244 HB3 -0.09 0.03 0.01 -0.04 1.64 1.55 1de9A1 LEU 244 HG -0.86 0.11 0.01 -0.04 1.64 0.86 1de9A1 LEU 244 HD13 -0.22 -0.03 -0.05 -0.04 0.93 0.60 1de9A1 LEU 244 HD23 -0.20 -0.03 -0.19 -0.04 0.89 0.43 1de9A1 GLN 245 H -0.09 0.53 -0.04 -0.55 8.47 8.32 1de9A1 GLN 245 HA -0.02 0.10 0.68 -0.75 4.36 4.36 1de9A1 GLN 245 HB2 -0.01 -0.05 0.12 -0.04 2.15 2.18 1de9A1 GLN 245 HB3 -0.00 -0.04 0.09 -0.04 2.02 2.02 1de9A1 GLN 245 HG2 -0.04 0.24 0.12 -0.04 2.40 2.68 1de9A1 GLN 245 HG3 -0.04 0.00 -0.15 -0.04 2.39 2.16 1de9A1 GLN 245 HE21 -0.00 -0.06 -0.06 -0.04 6.97 6.81 1de9A1 GLN 245 HE22 -0.02 -0.00 -0.07 -0.04 7.69 7.56 1de9A1 ALA 246 H -0.11 0.31 -0.25 -0.55 8.40 7.80 1de9A1 ALA 246 HA -0.07 0.15 0.73 -0.75 4.34 4.39 1de9A1 ALA 246 HB3 -0.09 -0.03 -0.05 -0.04 1.41 1.20 1de9A1 VAL 247 H -0.15 0.32 0.00 -0.55 8.24 7.86 1de9A1 VAL 247 HA -0.15 -0.00 0.37 -0.75 4.13 3.60 1de9A1 VAL 247 HB -0.17 -0.15 -0.28 -0.04 2.12 1.47 1de9A1 VAL 247 HG13 -0.15 -0.00 -0.25 -0.04 0.97 0.53 1de9A1 VAL 247 HG23 -0.20 0.06 -0.01 -0.04 0.95 0.76 1de9A1 PRO 248 HA -0.17 0.02 0.11 -0.51 4.44 3.90 1de9A1 PRO 248 HB2 -0.31 0.08 0.05 -0.04 2.28 2.06 1de9A1 PRO 248 HB3 -0.13 0.11 -0.12 -0.04 2.02 1.83 1de9A1 PRO 248 HG2 -0.71 -0.16 0.02 -0.04 2.03 1.13 1de9A1 PRO 248 HG3 -0.29 0.01 0.02 -0.04 2.03 1.73 1de9A1 PRO 248 HD2 -0.19 0.04 0.43 -0.04 3.68 3.92 1de9A1 PRO 248 HD3 -0.14 0.17 -0.12 -0.04 3.65 3.53 1de9A1 LEU 249 H -0.13 0.77 0.36 -0.55 8.37 8.83 1de9A1 LEU 249 HA -0.10 0.20 0.71 -0.75 4.35 4.41 1de9A1 LEU 249 HB2 -0.16 -0.01 -0.11 -0.04 1.64 1.33 1de9A1 LEU 249 HB3 -0.07 -0.13 -0.11 -0.04 1.64 1.29 1de9A1 LEU 249 HG -0.15 0.02 -0.50 -0.04 1.64 0.97 1de9A1 LEU 249 HD13 -0.15 -0.02 -0.20 -0.04 0.93 0.52 1de9A1 LEU 249 HD23 -0.05 0.00 -0.36 -0.04 0.89 0.44 1de9A1 ALA 250 H 0.04 0.33 0.26 -0.55 8.40 8.48 1de9A1 ALA 250 HA 0.10 0.15 0.88 -0.75 4.34 4.71 1de9A1 ALA 250 HB3 0.05 0.03 -0.07 -0.04 1.41 1.39 1de9A1 ASP 251 H 0.15 0.23 0.06 -0.55 8.40 8.30 1de9A1 ASP 251 HA 0.27 0.03 0.56 -0.75 4.63 4.74 1de9A1 ASP 251 HB2 0.34 0.06 0.06 -0.04 2.71 3.13 1de9A1 ASP 251 HB3 0.31 0.07 0.12 -0.04 2.70 3.16 1de9A1 SER 252 H 0.25 0.58 0.36 -0.55 8.46 9.11 1de9A1 SER 252 HA 0.11 0.09 0.29 -0.75 4.49 4.22 1de9A1 SER 252 HB2 0.15 -0.01 0.02 -0.04 3.95 4.08 1de9A1 SER 252 HB3 0.16 0.14 0.18 -0.04 3.93 4.37 1de9A1 PHE 253 H 0.43 0.06 -0.03 -0.55 8.34 8.24 1de9A1 PHE 253 HA 0.31 0.14 0.50 -0.75 4.62 4.82 1de9A1 PHE 253 HB2 0.18 0.00 0.04 -0.04 3.15 3.33 1de9A1 PHE 253 HB3 0.15 -0.07 0.06 -0.04 3.06 3.15 1de9A1 PHE 253 HD2 0.09 0.06 -0.15 -0.04 7.28 7.24 1de9A1 PHE 253 HE2 -0.19 0.08 -0.02 -0.04 7.38 7.22 1de9A1 PHE 253 HZ -0.20 0.04 -0.04 -0.04 7.32 7.08 1de9A1 ARG 254 H 0.40 -0.01 -0.21 -0.55 8.46 8.09 1de9A1 ARG 254 HA 0.15 0.32 0.33 -0.75 4.34 4.39 1de9A1 ARG 254 HB2 0.36 -0.10 0.05 -0.04 1.90 2.18 1de9A1 ARG 254 HB3 0.29 -0.01 -0.00 -0.04 1.80 2.03 1de9A1 ARG 254 HG2 0.23 -0.12 0.03 -0.04 1.67 1.77 1de9A1 ARG 254 HG3 0.16 0.03 0.09 -0.04 1.67 1.90 1de9A1 ARG 254 HD2 0.10 0.09 0.06 -0.04 3.22 3.43 1de9A1 ARG 254 HD3 0.14 0.26 0.10 -0.04 3.22 3.68 1de9A1 HIS 255 H 0.21 0.14 -0.84 -0.55 8.41 7.37 1de9A1 HIS 255 HA 0.00 0.08 0.62 -0.75 4.63 4.58 1de9A1 HIS 255 HB2 0.05 -0.09 -0.07 -0.04 3.26 3.11 1de9A1 HIS 255 HB3 0.04 0.15 0.08 -0.04 3.20 3.43 1de9A1 HIS 255 HD2 -0.06 0.04 -0.21 -0.04 6.97 6.70 1de9A1 HIS 255 HE1 -0.06 -0.03 -0.02 -0.04 7.75 7.60 1de9A1 LEU 256 H 0.02 0.31 0.10 -0.55 8.37 8.26 1de9A1 LEU 256 HA -0.30 0.09 0.61 -0.75 4.35 3.99 1de9A1 LEU 256 HB2 -0.30 0.00 0.21 -0.04 1.64 1.51 1de9A1 LEU 256 HB3 -0.68 -0.00 0.10 -0.04 1.64 1.01 1de9A1 LEU 256 HG 0.13 0.01 0.05 -0.04 1.64 1.79 1de9A1 LEU 256 HD13 0.13 -0.04 -0.05 -0.04 0.93 0.93 1de9A1 LEU 256 HD23 -0.06 0.02 -0.03 -0.04 0.89 0.78 1de9A1 TYR 257 H -0.26 0.59 -0.05 -0.55 8.29 8.03 1de9A1 TYR 257 HA -0.20 0.13 0.81 -0.75 4.56 4.54 1de9A1 TYR 257 HB2 -1.18 0.06 0.19 -0.04 3.06 2.09 1de9A1 TYR 257 HB3 -0.35 -0.09 0.13 -0.04 2.98 2.62 1de9A1 TYR 257 HD2 -0.54 -0.00 0.10 -0.04 7.15 6.66 1de9A1 TYR 257 HE2 -0.02 -0.02 0.07 -0.04 6.85 6.84 1de9A1 PRO 258 HA -0.01 0.23 0.44 -0.51 4.44 4.60 1de9A1 PRO 258 HB2 -0.06 -0.06 0.01 -0.04 2.28 2.13 1de9A1 PRO 258 HB3 -0.06 0.00 0.07 -0.04 2.02 1.99 1de9A1 PRO 258 HG2 -0.14 0.00 0.00 -0.04 2.03 1.85 1de9A1 PRO 258 HG3 -0.16 0.23 -0.11 -0.04 2.03 1.95 1de9A1 PRO 258 HD2 -0.11 -0.00 0.10 -0.04 3.68 3.62 1de9A1 PRO 258 HD3 -0.24 0.39 -0.77 -0.04 3.65 2.99 1de9A1 ASN 259 H -0.02 0.09 -0.10 -0.55 8.53 7.96 1de9A1 ASN 259 HA -0.01 0.23 0.95 -0.75 4.76 5.17 1de9A1 ASN 259 HB2 -0.02 -0.00 0.04 -0.04 2.88 2.86 1de9A1 ASN 259 HB3 -0.02 0.00 0.11 -0.04 2.79 2.84 1de9A1 ASN 259 HD21 -0.02 -0.02 -0.04 -0.04 7.03 6.91 1de9A1 ASN 259 HD22 -0.02 0.01 -0.02 -0.04 7.74 7.66 1de9A1 THR 260 H 0.03 0.08 -0.24 -0.55 8.28 7.60 1de9A1 THR 260 HA 0.02 0.12 0.45 -0.75 4.39 4.22 1de9A1 THR 260 HB 0.11 -0.00 0.11 -0.04 4.32 4.50 1de9A1 THR 260 HG23 0.15 0.03 -0.06 -0.04 1.22 1.30 1de9A1 PRO 261 HA -0.23 0.14 0.76 -0.51 4.44 4.60 1de9A1 PRO 261 HB2 -0.96 -0.01 0.11 -0.04 2.28 1.38 1de9A1 PRO 261 HB3 -0.31 0.01 0.10 -0.04 2.02 1.77 1de9A1 PRO 261 HG2 -0.42 0.09 0.03 -0.04 2.03 1.69 1de9A1 PRO 261 HG3 -0.29 -0.01 0.11 -0.04 2.03 1.79 1de9A1 PRO 261 HD2 -0.04 0.04 0.28 -0.04 3.68 3.92 1de9A1 PRO 261 HD3 -0.09 0.47 0.42 -0.04 3.65 4.42 1de9A1 TYR 262 H -0.31 0.20 0.16 -0.55 8.29 7.79 1de9A1 TYR 262 HA -0.39 -0.00 0.22 -0.75 4.56 3.64 1de9A1 TYR 262 HB2 -0.00 0.38 0.04 -0.04 3.06 3.44 1de9A1 TYR 262 HB3 0.04 -0.08 0.10 -0.04 2.98 3.00 1de9A1 TYR 262 HD2 0.11 0.14 0.03 -0.04 7.15 7.39 1de9A1 TYR 262 HE2 0.04 0.00 0.02 -0.04 6.85 6.88 1de9A1 ALA 263 H -0.65 0.14 -0.34 -0.55 8.40 7.00 1de9A1 ALA 263 HA -1.35 0.10 0.56 -0.75 4.34 2.89 1de9A1 ALA 263 HB3 -0.75 0.02 -0.08 -0.04 1.41 0.56 1de9A1 TYR 264 H -0.36 0.28 0.09 -0.55 8.29 7.75 1de9A1 TYR 264 HA -0.36 0.08 0.55 -0.75 4.56 4.07 1de9A1 TYR 264 HB2 -0.82 0.06 -0.24 -0.04 3.06 2.02 1de9A1 TYR 264 HB3 -0.61 -0.04 -0.33 -0.04 2.98 1.96 1de9A1 TYR 264 HD2 -0.03 -0.01 -0.36 -0.04 7.15 6.71 1de9A1 TYR 264 HE2 -0.00 0.10 -0.18 -0.04 6.85 6.73 1de9A1 THR 265 H -0.30 0.47 0.52 -0.55 8.28 8.42 1de9A1 THR 265 HA -0.20 0.31 0.98 -0.75 4.39 4.72 1de9A1 THR 265 HB -0.01 0.06 0.18 -0.04 4.32 4.51 1de9A1 THR 265 HG23 -0.17 0.05 -0.11 -0.04 1.22 0.95 1de9A1 PHE 266 H -0.55 0.62 0.41 -0.55 8.34 8.27 1de9A1 PHE 266 HA -0.50 0.39 1.11 -0.75 4.62 4.87 1de9A1 PHE 266 HB2 -0.83 -0.05 -0.06 -0.04 3.15 2.17 1de9A1 PHE 266 HB3 -0.41 -0.08 0.06 -0.04 3.06 2.59 1de9A1 PHE 266 HD2 -0.80 -0.01 -0.15 -0.04 7.28 6.29 1de9A1 PHE 266 HE2 -0.51 -0.00 -0.10 -0.04 7.38 6.73 1de9A1 PHE 266 HZ -0.30 -0.05 -0.06 -0.04 7.32 6.88 1de9A1 TRP 267 H -0.91 0.64 0.20 -0.55 7.97 7.35 1de9A1 TRP 267 HA -0.62 0.11 0.71 -0.75 4.62 4.07 1de9A1 TRP 267 HB2 -0.33 0.09 -0.01 -0.04 3.23 2.94 1de9A1 TRP 267 HB3 -0.27 -0.08 -0.20 -0.04 3.23 2.64 1de9A1 TRP 267 HD1 -0.11 0.03 -0.72 -0.04 7.22 6.39 1de9A1 TRP 267 HE1 0.10 0.00 -0.25 -0.04 10.20 10.01 1de9A1 TRP 267 HE3 -0.14 0.08 -0.35 -0.04 7.59 7.15 1de9A1 TRP 267 HZ2 0.14 0.03 -0.10 -0.04 7.44 7.47 1de9A1 TRP 267 HZ3 -0.03 0.05 -0.24 -0.04 7.13 6.86 1de9A1 TRP 267 HH2 0.03 0.04 -0.08 -0.04 7.19 7.14 1de9A1 THR 268 H -0.52 0.20 0.13 -0.55 8.28 7.53 1de9A1 THR 268 HA -0.38 0.03 0.51 -0.75 4.39 3.80 1de9A1 THR 268 HB -0.04 0.03 0.13 -0.04 4.32 4.39 1de9A1 THR 268 HG23 -0.02 0.07 0.06 -0.04 1.22 1.29 1de9A1 TYR 269 H -0.04 0.12 0.25 -0.55 8.29 8.06 1de9A1 TYR 269 HA -0.02 0.12 0.51 -0.75 4.56 4.42 1de9A1 TYR 269 HB2 0.01 -0.05 0.12 -0.04 3.06 3.09 1de9A1 TYR 269 HB3 0.00 0.02 0.10 -0.04 2.98 3.06 1de9A1 TYR 269 HD2 0.02 -0.02 0.06 -0.04 7.15 7.17 1de9A1 TYR 269 HE2 0.05 0.04 -0.04 -0.04 6.85 6.86 1de9A1 MET 270 H 0.08 -0.04 -0.28 -0.55 8.47 7.68 1de9A1 MET 270 HA 0.06 0.10 0.50 -0.75 4.52 4.42 1de9A1 MET 270 HB2 0.04 -0.00 0.01 -0.04 2.15 2.15 1de9A1 MET 270 HB3 0.04 0.05 0.01 -0.04 2.03 2.09 1de9A1 MET 270 HG2 0.06 0.05 0.03 -0.04 2.63 2.72 1de9A1 MET 270 HG3 0.08 -0.07 0.05 -0.04 2.56 2.57 1de9A1 MET 270 HE3 0.05 -0.01 0.02 -0.04 2.10 2.11 1de9A1 MET 271 H 0.03 0.14 0.16 -0.55 8.47 8.25 1de9A1 MET 271 HA 0.02 0.04 0.31 -0.75 4.52 4.14 1de9A1 MET 271 HB2 0.03 0.13 -0.09 -0.04 2.15 2.18 1de9A1 MET 271 HB3 0.02 0.05 0.13 -0.04 2.03 2.19 1de9A1 MET 271 HG2 0.03 -0.18 -0.19 -0.04 2.63 2.25 1de9A1 MET 271 HG3 0.03 0.04 -0.12 -0.04 2.56 2.47 1de9A1 MET 271 HE3 0.02 -0.01 0.07 -0.04 2.10 2.13 1de9A1 ASN 272 H 0.03 0.14 -0.51 -0.55 8.53 7.65 1de9A1 ASN 272 HA 0.01 0.05 0.24 -0.75 4.76 4.31 1de9A1 ASN 272 HB2 -0.00 0.11 0.20 -0.04 2.88 3.15 1de9A1 ASN 272 HB3 -0.01 -0.02 0.12 -0.04 2.79 2.84 1de9A1 ASN 272 HD21 0.00 -0.01 -0.04 -0.04 7.03 6.95 1de9A1 ASN 272 HD22 0.00 0.04 0.01 -0.04 7.74 7.76 1de9A1 ALA 273 H 0.02 0.45 -0.23 -0.55 8.40 8.10 1de9A1 ALA 273 HA 0.04 0.06 0.34 -0.75 4.34 4.03 1de9A1 ALA 273 HB3 0.05 0.16 0.11 -0.04 1.41 1.69 1de9A1 ARG 274 H -0.05 0.17 -0.20 -0.55 8.46 7.83 1de9A1 ARG 274 HA -0.75 0.06 0.28 -0.75 4.34 3.17 1de9A1 ARG 274 HB2 -0.21 0.02 -0.02 -0.04 1.90 1.65 1de9A1 ARG 274 HB3 -0.25 -0.01 -0.05 -0.04 1.80 1.45 1de9A1 ARG 274 HG2 -0.70 0.04 -0.10 -0.04 1.67 0.87 1de9A1 ARG 274 HG3 -1.93 -0.01 -0.04 -0.04 1.67 -0.35 1de9A1 ARG 274 HD2 -0.20 0.00 -0.08 -0.04 3.22 2.91 1de9A1 ARG 274 HD3 -0.22 -0.06 -0.06 -0.04 3.22 2.84 1de9A1 SER 275 H -0.10 0.15 -0.40 -0.55 8.46 7.56 1de9A1 SER 275 HA -0.13 0.08 0.35 -0.75 4.49 4.05 1de9A1 SER 275 HB2 -0.04 0.14 0.05 -0.04 3.95 4.07 1de9A1 SER 275 HB3 -0.05 -0.02 0.05 -0.04 3.93 3.87 1de9A1 LYS 276 H -0.02 0.26 -0.20 -0.55 8.42 7.90 1de9A1 LYS 276 HA -0.01 0.15 0.69 -0.75 4.32 4.39 1de9A1 LYS 276 HB2 0.02 0.02 0.07 -0.04 1.87 1.94 1de9A1 LYS 276 HB3 0.01 -0.03 0.11 -0.04 1.79 1.84 1de9A1 LYS 276 HG2 -0.01 -0.01 0.00 -0.04 1.46 1.41 1de9A1 LYS 276 HG3 -0.01 -0.01 -0.06 -0.04 1.46 1.34 1de9A1 LYS 276 HD2 0.01 -0.05 0.01 -0.04 1.69 1.61 1de9A1 LYS 276 HD3 0.00 -0.05 -0.00 -0.04 1.68 1.59 1de9A1 LYS 276 HE2 0.00 0.18 -0.02 -0.04 2.99 3.11 1de9A1 LYS 276 HE3 0.02 -0.09 -0.05 -0.04 2.99 2.83 1de9A1 ASN 277 H -0.02 0.25 -0.52 -0.55 8.53 7.69 1de9A1 ASN 277 HA 0.38 0.05 0.23 -0.75 4.76 4.67 1de9A1 ASN 277 HB2 0.13 0.03 -0.08 -0.04 2.88 2.92 1de9A1 ASN 277 HB3 0.15 0.13 0.08 -0.04 2.79 3.10 1de9A1 ASN 277 HD21 0.33 0.32 0.09 -0.04 7.03 7.73 1de9A1 ASN 277 HD22 0.18 -0.05 0.08 -0.04 7.74 7.91 1de9A1 VAL 278 H 0.21 0.50 -0.18 -0.55 8.24 8.22 1de9A1 VAL 278 HA -0.01 0.12 0.71 -0.75 4.13 4.20 1de9A1 VAL 278 HB 0.09 -0.05 0.20 -0.04 2.12 2.31 1de9A1 VAL 278 HG13 0.03 -0.04 -0.01 -0.04 0.97 0.92 1de9A1 VAL 278 HG23 0.03 0.01 -0.09 -0.04 0.95 0.86 1de9A1 GLY 279 H -0.47 0.40 -0.11 -0.55 8.43 7.71 1de9A1 GLY 279 HA2 -0.27 0.05 0.95 -0.51 4.01 4.24 1de9A1 GLY 279 HA3 -1.20 0.19 0.31 -0.51 4.01 2.80 1de9A1 TRP 280 H -0.18 0.46 0.29 -0.55 7.97 8.00 1de9A1 TRP 280 HA -0.33 0.30 0.94 -0.75 4.62 4.77 1de9A1 TRP 280 HB2 -0.01 -0.13 -0.04 -0.04 3.23 3.01 1de9A1 TRP 280 HB3 -0.11 0.08 -0.03 -0.04 3.23 3.13 1de9A1 TRP 280 HD1 -0.23 -0.16 -0.63 -0.04 7.22 6.15 1de9A1 TRP 280 HE1 -0.06 0.01 -0.16 -0.04 10.20 9.95 1de9A1 TRP 280 HE3 -0.06 -0.02 -0.14 -0.04 7.59 7.33 1de9A1 TRP 280 HZ2 -0.02 -0.02 -0.13 -0.04 7.44 7.22 1de9A1 TRP 280 HZ3 0.06 -0.15 -0.54 -0.04 7.13 6.46 1de9A1 TRP 280 HH2 0.03 -0.02 -0.32 -0.04 7.19 6.85 1de9A1 ARG 281 H 0.09 0.76 0.21 -0.55 8.46 8.97 1de9A1 ARG 281 HA -0.15 -0.16 0.98 -0.75 4.34 4.26 1de9A1 ARG 281 HB2 -0.11 0.31 0.13 -0.04 1.90 2.19 1de9A1 ARG 281 HB3 -0.06 0.04 0.29 -0.04 1.80 2.03 1de9A1 ARG 281 HG2 -0.60 -0.06 -0.15 -0.04 1.67 0.82 1de9A1 ARG 281 HG3 -0.39 -0.03 -0.05 -0.04 1.67 1.16 1de9A1 ARG 281 HD2 -0.40 0.15 -0.11 -0.04 3.22 2.82 1de9A1 ARG 281 HD3 -0.13 -0.02 -0.01 -0.04 3.22 3.03 1de9A1 LEU 282 H -0.05 0.10 0.02 -0.55 8.37 7.90 1de9A1 LEU 282 HA 0.22 0.31 0.79 -0.75 4.35 4.93 1de9A1 LEU 282 HB2 0.10 0.06 -0.07 -0.04 1.64 1.69 1de9A1 LEU 282 HB3 0.10 -0.19 0.11 -0.04 1.64 1.63 1de9A1 LEU 282 HG 0.06 -0.03 -0.38 -0.04 1.64 1.25 1de9A1 LEU 282 HD13 -0.47 0.01 -0.11 -0.04 0.93 0.32 1de9A1 LEU 282 HD23 0.26 0.08 -0.32 -0.04 0.89 0.87 1de9A1 ASP 283 H -0.13 0.09 0.03 -0.55 8.40 7.84 1de9A1 ASP 283 HA 0.11 0.23 0.84 -0.75 4.63 5.06 1de9A1 ASP 283 HB2 -0.03 0.05 0.11 -0.04 2.71 2.80 1de9A1 ASP 283 HB3 -0.01 0.05 -0.07 -0.04 2.70 2.62 1de9A1 TYR 284 H 0.27 0.52 0.20 -0.55 8.29 8.73 1de9A1 TYR 284 HA 0.09 0.24 1.00 -0.75 4.56 5.13 1de9A1 TYR 284 HB2 0.18 0.06 -0.10 -0.04 3.06 3.16 1de9A1 TYR 284 HB3 0.22 -0.11 -0.05 -0.04 2.98 3.00 1de9A1 TYR 284 HD2 0.18 -0.04 -0.19 -0.04 7.15 7.05 1de9A1 TYR 284 HE2 0.00 -0.02 -0.05 -0.04 6.85 6.74 1de9A1 PHE 285 H 0.41 0.11 0.01 -0.55 8.34 8.32 1de9A1 PHE 285 HA 0.16 0.27 0.84 -0.75 4.62 5.13 1de9A1 PHE 285 HB2 0.15 -0.09 0.09 -0.04 3.15 3.27 1de9A1 PHE 285 HB3 0.11 0.04 0.10 -0.04 3.06 3.27 1de9A1 PHE 285 HD2 0.09 0.03 -0.17 -0.04 7.28 7.20 1de9A1 PHE 285 HE2 0.07 -0.01 -0.36 -0.04 7.38 7.03 1de9A1 PHE 285 HZ 0.06 0.05 -0.31 -0.04 7.32 7.09 1de9A1 LEU 286 H 0.21 0.69 0.21 -0.55 8.37 8.94 1de9A1 LEU 286 HA 0.16 0.29 0.92 -0.75 4.35 4.96 1de9A1 LEU 286 HB2 0.04 -0.01 0.06 -0.04 1.64 1.69 1de9A1 LEU 286 HB3 -0.00 -0.01 -0.10 -0.04 1.64 1.49 1de9A1 LEU 286 HG 0.16 0.01 -0.11 -0.04 1.64 1.66 1de9A1 LEU 286 HD13 -0.19 0.01 -0.14 -0.04 0.93 0.57 1de9A1 LEU 286 HD23 0.21 -0.02 -0.22 -0.04 0.89 0.82 1de9A1 LEU 287 H 0.07 0.60 0.41 -0.55 8.37 8.90 1de9A1 LEU 287 HA 0.05 0.32 1.15 -0.75 4.35 5.11 1de9A1 LEU 287 HB2 -0.00 0.01 -0.07 -0.04 1.64 1.55 1de9A1 LEU 287 HB3 -0.01 0.02 0.05 -0.04 1.64 1.66 1de9A1 LEU 287 HG 0.06 0.01 -0.07 -0.04 1.64 1.59 1de9A1 LEU 287 HD13 -0.05 0.00 -0.13 -0.04 0.93 0.71 1de9A1 LEU 287 HD23 0.07 -0.01 -0.42 -0.04 0.89 0.49 1de9A1 SER 288 H 0.00 0.41 0.31 -0.55 8.46 8.64 1de9A1 SER 288 HA -0.10 0.30 0.57 -0.75 4.49 4.51 1de9A1 SER 288 HB2 -0.01 -0.06 0.15 -0.04 3.95 3.98 1de9A1 SER 288 HB3 -0.05 0.03 0.14 -0.04 3.93 4.01 1de9A1 HIS 289 H -0.14 0.28 0.12 -0.55 8.41 8.12 1de9A1 HIS 289 HA -0.05 0.10 0.33 -0.75 4.63 4.25 1de9A1 HIS 289 HB2 -0.02 0.01 0.10 -0.04 3.26 3.31 1de9A1 HIS 289 HB3 -0.02 0.02 0.02 -0.04 3.20 3.19 1de9A1 HIS 289 HD2 -0.04 -0.02 -0.23 -0.04 6.97 6.64 1de9A1 HIS 289 HE1 -0.02 0.02 -0.02 -0.04 7.75 7.70 1de9A1 SER 290 H 0.04 0.12 -0.20 -0.55 8.46 7.87 1de9A1 SER 290 HA 0.02 0.10 0.39 -0.75 4.49 4.26 1de9A1 SER 290 HB2 0.01 0.04 0.09 -0.04 3.95 4.05 1de9A1 SER 290 HB3 0.01 0.03 0.08 -0.04 3.93 4.01 1de9A1 LEU 291 H 0.01 0.45 -0.58 -0.55 8.37 7.70 1de9A1 LEU 291 HA -0.03 0.13 0.67 -0.75 4.35 4.37 1de9A1 LEU 291 HB2 -0.02 0.23 0.04 -0.04 1.64 1.84 1de9A1 LEU 291 HB3 -0.06 -0.06 0.02 -0.04 1.64 1.50 1de9A1 LEU 291 HG -0.01 -0.05 -0.16 -0.04 1.64 1.38 1de9A1 LEU 291 HD13 0.00 -0.05 -0.13 -0.04 0.93 0.71 1de9A1 LEU 291 HD23 -0.09 0.02 -0.10 -0.04 0.89 0.68 1de9A1 LEU 292 H -0.02 0.49 -0.21 -0.55 8.37 8.08 1de9A1 LEU 292 HA -0.09 0.02 0.42 -0.75 4.35 3.94 1de9A1 LEU 292 HB2 -0.04 0.17 0.14 -0.04 1.64 1.87 1de9A1 LEU 292 HB3 -0.08 -0.02 0.03 -0.04 1.64 1.53 1de9A1 LEU 292 HG -0.06 0.01 0.05 -0.04 1.64 1.60 1de9A1 LEU 292 HD13 -0.13 -0.00 0.02 -0.04 0.93 0.78 1de9A1 LEU 292 HD23 -0.50 -0.02 -0.07 -0.04 0.89 0.26 1de9A1 PRO 293 HA 0.00 0.12 0.65 -0.51 4.44 4.70 1de9A1 PRO 293 HB2 -0.00 -0.00 0.02 -0.04 2.28 2.26 1de9A1 PRO 293 HB3 -0.00 0.00 0.08 -0.04 2.02 2.06 1de9A1 PRO 293 HG2 -0.01 0.06 -0.04 -0.04 2.03 1.99 1de9A1 PRO 293 HG3 -0.00 0.03 0.04 -0.04 2.03 2.05 1de9A1 PRO 293 HD2 -0.01 -0.00 -0.51 -0.04 3.68 3.11 1de9A1 PRO 293 HD3 -0.00 0.12 0.02 -0.04 3.65 3.75 1de9A1 ALA 294 H -0.03 0.23 -0.55 -0.55 8.40 7.50 1de9A1 ALA 294 HA -0.02 0.14 0.68 -0.75 4.34 4.39 1de9A1 ALA 294 HB3 -0.05 0.01 0.06 -0.04 1.41 1.39 1de9A1 LEU 295 H -0.02 0.19 -0.33 -0.55 8.37 7.66 1de9A1 LEU 295 HA -0.01 0.01 0.57 -0.75 4.35 4.16 1de9A1 LEU 295 HB2 -0.04 -0.02 0.08 -0.04 1.64 1.61 1de9A1 LEU 295 HB3 -0.01 0.19 0.20 -0.04 1.64 1.98 1de9A1 LEU 295 HG 0.04 0.06 -0.27 -0.04 1.64 1.43 1de9A1 LEU 295 HD13 0.02 -0.04 -0.09 -0.04 0.93 0.78 1de9A1 LEU 295 HD23 -0.03 -0.01 -0.03 -0.04 0.89 0.78 1de9A1 CYS 296 H 0.05 0.45 0.32 -0.55 8.50 8.77 1de9A1 CYS 296 HA 0.12 0.31 0.48 -0.75 4.58 4.74 1de9A1 CYS 296 HB2 0.12 -0.11 -0.05 -0.04 2.97 2.89 1de9A1 CYS 296 HB3 0.01 0.07 -0.14 -0.04 2.97 2.87 1de9A1 ASP 297 H 0.16 0.17 0.27 -0.55 8.40 8.45 1de9A1 ASP 297 HA 0.17 0.07 0.39 -0.75 4.63 4.51 1de9A1 ASP 297 HB2 0.24 0.43 -0.06 -0.04 2.71 3.29 1de9A1 ASP 297 HB3 0.39 -0.12 -0.08 -0.04 2.70 2.85 1de9A1 SER 298 H 0.29 0.28 0.14 -0.55 8.46 8.63 1de9A1 SER 298 HA 0.09 0.20 1.03 -0.75 4.49 5.05 1de9A1 SER 298 HB2 0.20 -0.02 -0.06 -0.04 3.95 4.03 1de9A1 SER 298 HB3 0.39 0.02 0.03 -0.04 3.93 4.33 1de9A1 LYS 299 H 0.13 0.90 0.38 -0.55 8.42 9.27 1de9A1 LYS 299 HA 0.23 0.25 1.06 -0.75 4.32 5.10 1de9A1 LYS 299 HB2 0.12 -0.04 0.01 -0.04 1.87 1.92 1de9A1 LYS 299 HB3 0.16 0.03 -0.04 -0.04 1.79 1.89 1de9A1 LYS 299 HG2 0.26 -0.14 -0.61 -0.04 1.46 0.93 1de9A1 LYS 299 HG3 0.30 0.01 -0.21 -0.04 1.46 1.51 1de9A1 LYS 299 HD2 0.26 -0.10 -0.21 -0.04 1.69 1.59 1de9A1 LYS 299 HD3 0.20 0.01 -0.15 -0.04 1.68 1.70 1de9A1 LYS 299 HE2 0.14 0.41 -0.16 -0.04 2.99 3.34 1de9A1 LYS 299 HE3 0.17 -0.15 0.03 -0.04 2.99 3.00 1de9A1 ILE 300 H 0.13 0.26 0.14 -0.55 8.25 8.23 1de9A1 ILE 300 HA 0.02 0.19 0.97 -0.75 4.18 4.60 1de9A1 ILE 300 HB 0.12 -0.01 0.19 -0.04 1.89 2.15 1de9A1 ILE 300 HG12 -0.23 0.03 -0.09 -0.04 1.49 1.16 1de9A1 ILE 300 HG13 -0.31 -0.04 -0.26 -0.04 1.21 0.56 1de9A1 ILE 300 HG23 0.05 -0.03 -0.09 -0.04 0.93 0.82 1de9A1 ILE 300 HD13 -0.78 0.01 -0.16 -0.04 0.88 -0.09 1de9A1 ARG 301 H 0.00 0.72 0.14 -0.55 8.46 8.77 1de9A1 ARG 301 HA 0.07 0.05 0.54 -0.75 4.34 4.24 1de9A1 ARG 301 HB2 -0.33 0.11 0.22 -0.04 1.90 1.86 1de9A1 ARG 301 HB3 -0.09 -0.07 0.14 -0.04 1.80 1.74 1de9A1 ARG 301 HG2 0.15 -0.01 -0.31 -0.04 1.67 1.45 1de9A1 ARG 301 HG3 0.60 0.01 -0.15 -0.04 1.67 2.09 1de9A1 ARG 301 HD2 0.34 0.01 -0.08 -0.04 3.22 3.44 1de9A1 ARG 301 HD3 0.17 -0.05 -0.32 -0.04 3.22 2.98 1de9A1 SER 302 H 0.09 0.50 -0.01 -0.55 8.46 8.50 1de9A1 SER 302 HA 0.14 0.09 0.27 -0.75 4.49 4.23 1de9A1 SER 302 HB2 0.08 0.05 -0.02 -0.04 3.95 4.01 1de9A1 SER 302 HB3 0.36 0.03 0.07 -0.04 3.93 4.34 1de9A1 LYS 303 H -0.03 0.02 -0.16 -0.55 8.42 7.70 1de9A1 LYS 303 HA -0.10 0.15 0.59 -0.75 4.32 4.20 1de9A1 LYS 303 HB2 0.01 -0.03 0.05 -0.04 1.87 1.86 1de9A1 LYS 303 HB3 -0.02 -0.01 0.04 -0.04 1.79 1.77 1de9A1 LYS 303 HG2 -0.05 0.04 0.01 -0.04 1.46 1.42 1de9A1 LYS 303 HG3 -0.03 -0.04 -0.01 -0.04 1.46 1.33 1de9A1 LYS 303 HD2 0.00 -0.01 0.00 -0.04 1.69 1.64 1de9A1 LYS 303 HD3 -0.02 0.01 0.00 -0.04 1.68 1.63 1de9A1 LYS 303 HE2 -0.01 -0.01 0.03 -0.04 2.99 2.96 1de9A1 LYS 303 HE3 0.03 -0.01 0.00 -0.04 2.99 2.97 1de9A1 ALA 304 H -0.23 0.18 -0.22 -0.55 8.40 7.59 1de9A1 ALA 304 HA -0.36 -0.05 0.41 -0.75 4.34 3.59 1de9A1 ALA 304 HB3 -1.29 0.03 0.12 -0.04 1.41 0.24 1de9A1 LEU 305 H -0.08 0.05 0.22 -0.55 8.37 8.01 1de9A1 LEU 305 HA 0.11 0.26 0.92 -0.75 4.35 4.88 1de9A1 LEU 305 HB2 0.05 -0.00 0.09 -0.04 1.64 1.73 1de9A1 LEU 305 HB3 0.08 -0.16 0.16 -0.04 1.64 1.69 1de9A1 LEU 305 HG -0.03 0.14 0.03 -0.04 1.64 1.74 1de9A1 LEU 305 HD13 -0.00 -0.03 0.01 -0.04 0.93 0.87 1de9A1 LEU 305 HD23 -0.05 0.03 -0.17 -0.04 0.89 0.66 1de9A1 GLY 306 H 0.21 0.08 0.18 -0.55 8.43 8.36 1de9A1 GLY 306 HA2 0.15 -0.01 0.35 -0.51 4.01 4.00 1de9A1 GLY 306 HA3 0.29 0.22 0.93 -0.51 4.01 4.94 1de9A1 SER 307 H 0.34 0.25 0.16 -0.55 8.46 8.66 1de9A1 SER 307 HA 0.29 0.06 0.52 -0.75 4.49 4.61 1de9A1 SER 307 HB2 -0.07 0.28 -0.11 -0.04 3.95 4.00 1de9A1 SER 307 HB3 0.24 0.20 -0.14 -0.04 3.93 4.19 1de9A1 ASP 308 H 0.12 0.13 0.12 -0.55 8.40 8.22 1de9A1 ASP 308 HA -0.42 0.14 0.50 -0.75 4.63 4.09 1de9A1 ASP 308 HB2 -0.43 0.02 0.14 -0.04 2.71 2.39 1de9A1 ASP 308 HB3 -1.29 -0.05 0.16 -0.04 2.70 1.48 1de9A1 HIS 309 H 0.35 0.05 -0.36 -0.55 8.41 7.91 1de9A1 HIS 309 HA 0.23 0.28 1.01 -0.75 4.63 5.39 1de9A1 HIS 309 HB2 0.21 0.23 0.07 -0.04 3.26 3.73 1de9A1 HIS 309 HB3 0.25 0.05 0.11 -0.04 3.20 3.56 1de9A1 HIS 309 HD2 0.14 -0.08 -0.21 -0.04 6.97 6.78 1de9A1 HIS 309 HE1 -0.09 -0.08 -0.08 -0.04 7.75 7.45 1de9A1 CYS 310 H 0.24 0.38 0.31 -0.55 8.50 8.88 1de9A1 CYS 310 HA 0.02 0.29 0.82 -0.75 4.58 4.95 1de9A1 CYS 310 HB2 -0.06 0.30 0.00 -0.04 2.97 3.18 1de9A1 CYS 310 HB3 0.45 -0.03 -0.08 -0.04 2.97 3.27 1de9A1 PRO 311 HA -0.45 0.12 0.79 -0.51 4.44 4.39 1de9A1 PRO 311 HB2 -0.32 -0.04 -0.02 -0.04 2.28 1.86 1de9A1 PRO 311 HB3 -0.49 0.06 0.08 -0.04 2.02 1.63 1de9A1 PRO 311 HG2 -2.74 0.01 0.03 -0.04 2.03 -0.71 1de9A1 PRO 311 HG3 -4.56 0.04 -0.04 -0.04 2.03 -2.57 1de9A1 PRO 311 HD2 -0.82 0.18 0.29 -0.04 3.68 3.30 1de9A1 PRO 311 HD3 -1.10 0.27 0.19 -0.04 3.65 2.97 1de9A1 ILE 312 H 0.05 0.52 0.40 -0.55 8.25 8.67 1de9A1 ILE 312 HA 0.09 0.22 0.95 -0.75 4.18 4.68 1de9A1 ILE 312 HB 0.28 0.05 0.09 -0.04 1.89 2.26 1de9A1 ILE 312 HG12 -0.01 0.00 0.02 -0.04 1.49 1.47 1de9A1 ILE 312 HG13 0.10 -0.08 -0.08 -0.04 1.21 1.11 1de9A1 ILE 312 HG23 -0.02 0.03 -0.07 -0.04 0.93 0.82 1de9A1 ILE 312 HD13 -0.30 -0.04 -0.32 -0.04 0.88 0.17 1de9A1 THR 313 H 0.19 0.50 0.31 -0.55 8.28 8.73 1de9A1 THR 313 HA 0.18 0.27 1.06 -0.75 4.39 5.15 1de9A1 THR 313 HB -0.04 -0.07 -0.04 -0.04 4.32 4.13 1de9A1 THR 313 HG23 -0.26 0.03 -0.14 -0.04 1.22 0.82 1de9A1 LEU 314 H -0.37 0.66 0.40 -0.55 8.37 8.51 1de9A1 LEU 314 HA -0.34 0.28 1.21 -0.75 4.35 4.74 1de9A1 LEU 314 HB2 -2.09 -0.06 -0.02 -0.04 1.64 -0.57 1de9A1 LEU 314 HB3 -0.87 -0.07 0.10 -0.04 1.64 0.76 1de9A1 LEU 314 HG -0.29 0.07 -0.18 -0.04 1.64 1.20 1de9A1 LEU 314 HD13 -0.19 0.03 0.03 -0.04 0.93 0.75 1de9A1 LEU 314 HD23 -0.34 -0.02 -0.14 -0.04 0.89 0.35 1de9A1 TYR 315 H -0.04 0.55 0.38 -0.55 8.29 8.62 1de9A1 TYR 315 HA -0.08 0.32 1.08 -0.75 4.56 5.12 1de9A1 TYR 315 HB2 -0.01 -0.06 0.22 -0.04 3.06 3.17 1de9A1 TYR 315 HB3 -0.03 0.00 0.01 -0.04 2.98 2.92 1de9A1 TYR 315 HD2 0.00 0.04 -0.09 -0.04 7.15 7.07 1de9A1 TYR 315 HE2 0.02 0.00 -0.14 -0.04 6.85 6.69 1de9A1 LEU 316 H 0.02 0.61 0.30 -0.55 8.37 8.75 1de9A1 LEU 316 HA -0.04 0.35 1.01 -0.75 4.35 4.92 1de9A1 LEU 316 HB2 -0.17 -0.09 -0.02 -0.04 1.64 1.31 1de9A1 LEU 316 HB3 -0.16 0.05 -0.14 -0.04 1.64 1.35 1de9A1 LEU 316 HG -0.18 -0.11 -0.54 -0.04 1.64 0.78 1de9A1 LEU 316 HD13 -0.35 -0.01 -0.18 -0.04 0.93 0.34 1de9A1 LEU 316 HD23 -0.11 0.05 -0.12 -0.04 0.89 0.67 1de9A1 ALA 317 H -0.03 0.80 0.20 -0.55 8.40 8.82 1de9A1 ALA 317 HA -0.02 -0.08 0.95 -0.75 4.34 4.43 1de9A1 ALA 317 HB3 -0.02 0.03 -0.03 -0.04 1.41 1.35 1de9A1 LEU 318 H -0.04 0.12 -0.06 -0.55 8.37 7.85 1de9A1 LEU 318 HA -0.03 0.30 0.76 -0.75 4.35 4.62 1de9A1 LEU 318 HB2 -0.07 -0.01 -0.07 -0.04 1.64 1.45 1de9A1 LEU 318 HB3 -0.01 0.00 0.01 -0.04 1.64 1.61 1de9A1 LEU 318 HG -0.05 0.05 -0.05 -0.04 1.64 1.55 1de9A1 LEU 318 HD13 -0.14 0.04 -0.28 -0.04 0.93 0.51 1de9A1 LEU 318 HD23 -0.32 -0.02 -0.13 -0.04 0.89 0.38