============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 45 rings ring int. center anis. iso. TYR 7 0.840 12.125 36.367 -10.556 -99.200 -91.000 TYR 50 0.840 39.464 41.632 -23.835 -99.200 -91.000 TYR 56 0.840 34.147 23.156 -25.698 -99.200 -91.000 TRP 75 1.040 32.815 7.000 -6.384 -99.200 -91.000 TRP6 75 1.020 34.207 7.181 -4.471 -99.200 -91.000 PHE 87 1.000 35.811 38.601 -17.620 -99.200 -91.000 PHE 103 1.000 35.080 21.687 -20.399 -99.200 -91.000 TRP 106 1.040 32.651 23.864 -11.466 -99.200 -91.000 TRP6 106 1.020 34.749 22.838 -11.094 -99.200 -91.000 TYR 122 0.840 27.044 9.379 -18.432 -99.200 -91.000 TRP 142 1.040 19.074 32.880 -20.214 -99.200 -91.000 TRP6 142 1.020 19.004 33.813 -22.382 -99.200 -91.000 HIS 145 0.900 17.484 27.168 -26.327 -99.200 -91.000 PHE 149 1.000 24.884 13.790 -21.432 -99.200 -91.000 HIS 153 0.900 23.697 3.087 -10.181 -99.200 -91.000 PHE 165 1.000 27.981 10.360 -12.709 -99.200 -91.000 TYR 182 0.840 13.258 27.618 -24.501 -99.200 -91.000 TYR 184 0.840 17.009 15.664 -23.134 -99.200 -91.000 HIS 186 0.900 19.773 13.069 -21.027 -99.200 -91.000 TYR 207 0.840 15.006 26.550 -11.363 -99.200 -91.000 HIS 208 0.900 12.092 30.555 -19.660 -99.200 -91.000 HIS 209 0.900 9.361 27.994 -22.424 -99.200 -91.000 TYR 211 0.840 12.199 16.076 -22.264 -99.200 -91.000 TYR 212 0.840 13.643 20.055 -14.952 -99.200 -91.000 HIS 228 0.900 7.187 32.563 -13.323 -99.200 -91.000 TYR 230 0.840 7.818 31.027 -17.838 -99.200 -91.000 TYR 234 0.840 8.789 20.206 -13.618 -99.200 -91.000 TRP 256 1.040 2.645 16.545 -19.428 -99.200 -91.000 TRP6 256 1.020 0.554 16.664 -20.513 -99.200 -91.000 PHE 257 1.000 4.390 19.333 -12.182 -99.200 -91.000 TYR 268 0.840 13.923 14.983 1.930 -99.200 -91.000 PHE 273 1.000 6.232 22.015 7.054 -99.200 -91.000 TRP 276 1.040 2.165 24.093 -3.172 -99.200 -91.000 TRP6 276 1.020 3.588 22.901 -1.701 -99.200 -91.000 PHE 289 1.000 -2.646 14.436 -7.340 -99.200 -91.000 TYR 292 0.840 -2.172 13.992 -16.922 -99.200 -91.000 TRP 296 1.040 0.847 12.975 -4.291 -99.200 -91.000 TRP6 296 1.020 2.119 14.958 -4.344 -99.200 -91.000 TYR 303 0.840 4.779 14.208 4.873 -99.200 -91.000 TRP 309 1.040 -2.337 20.412 -8.630 -99.200 -91.000 TRP6 309 1.020 -0.089 19.661 -8.756 -99.200 -91.000 PHE 315 1.000 6.173 33.947 -7.221 -99.200 -91.000 TYR 320 0.840 10.159 37.017 -14.943 -99.200 -91.000 TYR 322 0.840 5.183 34.857 -17.108 -99.200 -91.000 TYR 337 0.840 10.302 24.847 -30.356 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o8dA1 ALA 1 HA 0.02 -0.13 0.20 -0.75 4.34 3.68 1o8dA1 ALA 1 HB3 0.03 -0.01 0.02 -0.04 1.41 1.40 1o8dA1 THR 2 H -0.01 0.08 0.02 -0.55 8.28 7.81 1o8dA1 THR 2 HA -0.03 0.32 0.43 -0.75 4.39 4.36 1o8dA1 THR 2 HB -0.03 -0.10 -0.19 -0.04 4.32 3.96 1o8dA1 THR 2 HG23 0.01 0.00 -0.25 -0.04 1.22 0.95 1o8dA1 ASP 3 H -0.06 0.09 -0.21 -0.55 8.40 7.67 1o8dA1 ASP 3 HA -0.15 0.07 0.67 -0.75 4.63 4.47 1o8dA1 ASP 3 HB2 -0.03 -0.03 0.06 -0.04 2.71 2.67 1o8dA1 ASP 3 HB3 -0.04 0.06 0.09 -0.04 2.70 2.77 1o8dA1 THR 4 H -0.35 0.23 0.27 -0.55 8.28 7.87 1o8dA1 THR 4 HA -1.14 0.26 0.81 -0.75 4.39 3.57 1o8dA1 THR 4 HB -1.89 -0.05 0.04 -0.04 4.32 2.38 1o8dA1 THR 4 HG23 -1.01 0.03 -0.20 -0.04 1.22 -0.00 1o8dA1 GLY 5 H -0.17 0.05 0.02 -0.55 8.43 7.79 1o8dA1 GLY 5 HA2 0.02 0.12 0.30 -0.51 4.01 3.94 1o8dA1 GLY 5 HA3 0.00 0.11 0.48 -0.51 4.01 4.10 1o8dA1 GLY 6 H -0.42 0.14 -0.17 -0.55 8.43 7.43 1o8dA1 GLY 6 HA2 -1.41 0.13 0.51 -0.51 4.01 2.73 1o8dA1 GLY 6 HA3 -0.34 0.01 0.18 -0.51 4.01 3.36 1o8dA1 TYR 7 H -0.24 0.15 0.05 -0.55 8.29 7.69 1o8dA1 TYR 7 HA -0.06 0.07 0.22 -0.75 4.56 4.03 1o8dA1 TYR 7 HB2 0.01 0.08 0.10 -0.04 3.06 3.21 1o8dA1 TYR 7 HB3 0.05 0.00 0.06 -0.04 2.98 3.05 1o8dA1 TYR 7 HD2 0.19 -0.00 -0.23 -0.04 7.15 7.06 1o8dA1 TYR 7 HE2 0.28 0.01 -0.11 -0.04 6.85 6.99 1o8dA1 ALA 8 H -0.05 0.03 -0.42 -0.55 8.40 7.41 1o8dA1 ALA 8 HA 0.02 0.02 0.47 -0.75 4.34 4.09 1o8dA1 ALA 8 HB3 -0.02 -0.02 -0.21 -0.04 1.41 1.12 1o8dA1 ALA 9 H -0.01 0.15 0.08 -0.55 8.40 8.07 1o8dA1 ALA 9 HA -0.13 0.41 0.95 -0.75 4.34 4.81 1o8dA1 ALA 9 HB3 -0.02 -0.02 0.08 -0.04 1.41 1.41 1o8dA1 THR 10 H -0.12 0.39 0.00 -0.55 8.28 8.01 1o8dA1 THR 10 HA 0.02 0.13 0.57 -0.75 4.39 4.36 1o8dA1 THR 10 HB 0.05 0.07 -0.11 -0.04 4.32 4.29 1o8dA1 THR 10 HG23 0.13 0.03 -0.32 -0.04 1.22 1.02 1o8dA1 ALA 11 H 0.07 0.19 0.08 -0.55 8.40 8.19 1o8dA1 ALA 11 HA 0.12 0.28 0.78 -0.75 4.34 4.77 1o8dA1 ALA 11 HB3 0.07 0.05 -0.08 -0.04 1.41 1.41 1o8dA1 GLY 12 H 0.11 -0.04 -0.17 -0.55 8.43 7.79 1o8dA1 GLY 12 HA2 0.12 0.17 0.08 -0.51 4.01 3.86 1o8dA1 GLY 12 HA3 0.12 -0.01 0.22 -0.51 4.01 3.83 1o8dA1 GLY 13 H 0.08 0.09 -0.10 -0.55 8.43 7.96 1o8dA1 GLY 13 HA2 0.10 0.21 0.30 -0.51 4.01 4.11 1o8dA1 GLY 13 HA3 0.08 0.26 0.16 -0.51 4.01 4.00 1o8dA1 ASN 14 H 0.08 0.35 -0.20 -0.55 8.53 8.21 1o8dA1 ASN 14 HA 0.06 0.07 0.54 -0.75 4.76 4.67 1o8dA1 ASN 14 HB2 0.08 0.18 0.17 -0.04 2.88 3.27 1o8dA1 ASN 14 HB3 0.07 0.01 0.18 -0.04 2.79 3.00 1o8dA1 ASN 14 HD21 0.04 -0.04 -0.05 -0.04 7.03 6.94 1o8dA1 ASN 14 HD22 0.06 0.01 -0.01 -0.04 7.74 7.76 1o8dA1 VAL 15 H 0.07 0.54 -0.22 -0.55 8.24 8.07 1o8dA1 VAL 15 HA 0.05 0.14 0.64 -0.75 4.13 4.21 1o8dA1 VAL 15 HB 0.05 -0.11 0.10 -0.04 2.12 2.12 1o8dA1 VAL 15 HG13 0.06 0.00 -0.30 -0.04 0.97 0.68 1o8dA1 VAL 15 HG23 0.07 0.05 -0.19 -0.04 0.95 0.85 1o8dA1 THR 16 H 0.04 0.12 0.10 -0.55 8.28 7.99 1o8dA1 THR 16 HA 0.03 0.03 0.58 -0.75 4.39 4.28 1o8dA1 THR 16 HB 0.03 0.00 0.16 -0.04 4.32 4.47 1o8dA1 THR 16 HG23 0.02 -0.00 -0.12 -0.04 1.22 1.08 1o8dA1 GLY 17 H 0.03 0.11 0.20 -0.55 8.43 8.22 1o8dA1 GLY 17 HA2 0.02 -0.03 0.34 -0.51 4.01 3.83 1o8dA1 GLY 17 HA3 0.04 0.12 0.58 -0.51 4.01 4.24 1o8dA1 ALA 18 H 0.05 0.19 -0.27 -0.55 8.40 7.83 1o8dA1 ALA 18 HA 0.12 0.12 0.20 -0.75 4.34 4.03 1o8dA1 ALA 18 HB3 0.07 -0.03 -0.00 -0.04 1.41 1.40 1o8dA1 VAL 19 H 0.16 0.58 0.22 -0.55 8.24 8.64 1o8dA1 VAL 19 HA 0.01 0.09 0.90 -0.75 4.13 4.37 1o8dA1 VAL 19 HB 0.24 0.03 0.19 -0.04 2.12 2.53 1o8dA1 VAL 19 HG13 -0.03 -0.02 -0.07 -0.04 0.97 0.81 1o8dA1 VAL 19 HG23 -0.29 0.04 -0.01 -0.04 0.95 0.65 1o8dA1 SER 20 H 0.02 0.15 0.13 -0.55 8.46 8.22 1o8dA1 SER 20 HA 0.04 0.23 0.91 -0.75 4.49 4.91 1o8dA1 SER 20 HB2 0.01 -0.03 0.13 -0.04 3.95 4.02 1o8dA1 SER 20 HB3 0.02 -0.02 -0.03 -0.04 3.93 3.85 1o8dA1 LYS 21 H 0.03 0.65 0.45 -0.55 8.42 9.00 1o8dA1 LYS 21 HA 0.02 0.13 0.88 -0.75 4.32 4.59 1o8dA1 LYS 21 HB2 0.03 -0.03 0.04 -0.04 1.87 1.87 1o8dA1 LYS 21 HB3 0.03 -0.02 -0.02 -0.04 1.79 1.73 1o8dA1 LYS 21 HG2 0.08 0.04 -0.55 -0.04 1.46 0.98 1o8dA1 LYS 21 HG3 0.08 0.00 -0.11 -0.04 1.46 1.38 1o8dA1 LYS 21 HD2 0.04 -0.07 0.03 -0.04 1.69 1.64 1o8dA1 LYS 21 HD3 0.03 0.18 0.04 -0.04 1.68 1.89 1o8dA1 LYS 21 HE2 0.07 0.03 -0.09 -0.04 2.99 2.96 1o8dA1 LYS 21 HE3 0.10 -0.01 -0.05 -0.04 2.99 3.00 1o8dA1 THR 22 H 0.01 0.19 0.18 -0.55 8.28 8.12 1o8dA1 THR 22 HA 0.01 0.23 1.04 -0.75 4.39 4.92 1o8dA1 THR 22 HB -0.00 -0.03 0.14 -0.04 4.32 4.38 1o8dA1 THR 22 HG23 -0.02 -0.01 -0.11 -0.04 1.22 1.04 1o8dA1 ALA 23 H 0.03 0.93 0.34 -0.55 8.40 9.16 1o8dA1 ALA 23 HA 0.02 0.10 0.89 -0.75 4.34 4.60 1o8dA1 ALA 23 HB3 0.12 0.01 -0.05 -0.04 1.41 1.45 1o8dA1 THR 24 H -0.00 0.18 0.17 -0.55 8.28 8.08 1o8dA1 THR 24 HA -0.14 0.11 0.85 -0.75 4.39 4.46 1o8dA1 THR 24 HB -0.06 0.06 0.11 -0.04 4.32 4.39 1o8dA1 THR 24 HG23 -0.03 0.04 -0.07 -0.04 1.22 1.11 1o8dA1 SER 25 H 0.05 0.12 0.08 -0.55 8.46 8.17 1o8dA1 SER 25 HA 0.16 0.24 0.71 -0.75 4.49 4.84 1o8dA1 SER 25 HB2 0.01 0.00 0.17 -0.04 3.95 4.10 1o8dA1 SER 25 HB3 0.01 0.19 -0.18 -0.04 3.93 3.91 1o8dA1 MET 26 H -0.04 0.24 0.15 -0.55 8.47 8.27 1o8dA1 MET 26 HA -0.56 0.14 0.38 -0.75 4.52 3.72 1o8dA1 MET 26 HB2 -0.86 0.03 0.10 -0.04 2.15 1.38 1o8dA1 MET 26 HB3 -0.37 -0.01 0.10 -0.04 2.03 1.71 1o8dA1 MET 26 HG2 -0.61 -0.01 -0.17 -0.04 2.63 1.80 1o8dA1 MET 26 HG3 -1.93 0.04 -0.05 -0.04 2.56 0.58 1o8dA1 MET 26 HE3 -0.26 0.03 -0.12 -0.04 2.10 1.71 1o8dA1 GLN 27 H -0.12 0.08 -0.08 -0.55 8.47 7.81 1o8dA1 GLN 27 HA -0.12 0.13 0.37 -0.75 4.36 3.99 1o8dA1 GLN 27 HB2 -0.07 0.03 0.10 -0.04 2.15 2.17 1o8dA1 GLN 27 HB3 -0.05 -0.02 0.02 -0.04 2.02 1.93 1o8dA1 GLN 27 HG2 -0.04 0.05 0.00 -0.04 2.40 2.38 1o8dA1 GLN 27 HG3 -0.04 0.00 -0.08 -0.04 2.39 2.23 1o8dA1 GLN 27 HE21 -0.07 0.07 0.01 -0.04 6.97 6.94 1o8dA1 GLN 27 HE22 -0.08 -0.04 0.02 -0.04 7.69 7.55 1o8dA1 ASP 28 H -0.03 0.01 -0.33 -0.55 8.40 7.50 1o8dA1 ASP 28 HA -0.02 0.10 0.43 -0.75 4.63 4.39 1o8dA1 ASP 28 HB2 0.02 -0.06 0.21 -0.04 2.71 2.85 1o8dA1 ASP 28 HB3 0.01 0.14 0.09 -0.04 2.70 2.90 1o8dA1 ILE 29 H -0.04 0.33 -0.19 -0.55 8.25 7.80 1o8dA1 ILE 29 HA -0.03 0.03 0.33 -0.75 4.18 3.76 1o8dA1 ILE 29 HB -0.16 0.14 0.11 -0.04 1.89 1.95 1o8dA1 ILE 29 HG12 0.05 -0.02 -0.04 -0.04 1.49 1.44 1o8dA1 ILE 29 HG13 0.05 0.07 0.07 -0.04 1.21 1.35 1o8dA1 ILE 29 HG23 -0.09 0.01 -0.11 -0.04 0.93 0.70 1o8dA1 ILE 29 HD13 -0.10 -0.01 -0.07 -0.04 0.88 0.66 1o8dA1 VAL 30 H -0.12 0.33 -0.18 -0.55 8.24 7.73 1o8dA1 VAL 30 HA -0.09 0.07 0.43 -0.75 4.13 3.79 1o8dA1 VAL 30 HB -0.08 0.08 0.19 -0.04 2.12 2.26 1o8dA1 VAL 30 HG13 -0.05 0.00 -0.04 -0.04 0.97 0.84 1o8dA1 VAL 30 HG23 -0.15 0.03 0.06 -0.04 0.95 0.85 1o8dA1 ASN 31 H -0.05 0.53 -0.02 -0.55 8.53 8.45 1o8dA1 ASN 31 HA -0.02 0.03 0.42 -0.75 4.76 4.44 1o8dA1 ASN 31 HB2 -0.02 0.03 0.17 -0.04 2.88 3.02 1o8dA1 ASN 31 HB3 -0.01 -0.01 0.03 -0.04 2.79 2.77 1o8dA1 ASN 31 HD21 -0.02 -0.04 -0.03 -0.04 7.03 6.89 1o8dA1 ASN 31 HD22 -0.02 -0.06 -0.07 -0.04 7.74 7.56 1o8dA1 ILE 32 H -0.03 0.68 -0.10 -0.55 8.25 8.26 1o8dA1 ILE 32 HA 0.01 0.02 0.41 -0.75 4.18 3.86 1o8dA1 ILE 32 HB -0.03 0.06 0.11 -0.04 1.89 1.99 1o8dA1 ILE 32 HG12 0.02 -0.01 -0.01 -0.04 1.49 1.45 1o8dA1 ILE 32 HG13 0.00 -0.02 0.04 -0.04 1.21 1.20 1o8dA1 ILE 32 HG23 -0.00 -0.00 -0.18 -0.04 0.93 0.71 1o8dA1 ILE 32 HD13 0.01 -0.02 -0.25 -0.04 0.88 0.59 1o8dA1 ILE 33 H -0.08 0.54 -0.13 -0.55 8.25 8.03 1o8dA1 ILE 33 HA -0.22 0.05 0.40 -0.75 4.18 3.65 1o8dA1 ILE 33 HB -0.11 0.10 0.16 -0.04 1.89 2.00 1o8dA1 ILE 33 HG12 -0.30 -0.04 -0.01 -0.04 1.49 1.10 1o8dA1 ILE 33 HG13 -0.14 0.18 0.09 -0.04 1.21 1.30 1o8dA1 ILE 33 HG23 -0.24 -0.01 -0.08 -0.04 0.93 0.57 1o8dA1 ILE 33 HD13 -0.15 -0.04 -0.09 -0.04 0.88 0.57 1o8dA1 ASP 34 H -0.03 0.46 -0.19 -0.55 8.40 8.09 1o8dA1 ASP 34 HA 0.02 0.03 0.37 -0.75 4.63 4.30 1o8dA1 ASP 34 HB2 -0.01 0.12 0.15 -0.04 2.71 2.93 1o8dA1 ASP 34 HB3 0.00 0.05 0.09 -0.04 2.70 2.80 1o8dA1 ALA 35 H 0.01 0.46 -0.19 -0.55 8.40 8.13 1o8dA1 ALA 35 HA 0.05 0.03 0.54 -0.75 4.34 4.21 1o8dA1 ALA 35 HB3 0.07 0.01 0.11 -0.04 1.41 1.56 1o8dA1 ALA 36 H -0.03 0.39 -0.28 -0.55 8.40 7.94 1o8dA1 ALA 36 HA -0.61 0.08 0.45 -0.75 4.34 3.51 1o8dA1 ALA 36 HB3 -0.23 0.05 0.15 -0.04 1.41 1.34 1o8dA1 ARG 37 H 0.02 0.27 -0.83 -0.55 8.46 7.36 1o8dA1 ARG 37 HA -0.03 -0.03 0.92 -0.75 4.34 4.44 1o8dA1 ARG 37 HB2 0.04 0.18 0.08 -0.04 1.90 2.16 1o8dA1 ARG 37 HB3 0.02 -0.13 0.19 -0.04 1.80 1.84 1o8dA1 ARG 37 HG2 0.17 -0.05 -0.00 -0.04 1.67 1.75 1o8dA1 ARG 37 HG3 0.14 0.27 -0.00 -0.04 1.67 2.03 1o8dA1 ARG 37 HD2 0.05 -0.00 0.05 -0.04 3.22 3.28 1o8dA1 ARG 37 HD3 0.06 -0.07 0.04 -0.04 3.22 3.21 1o8dA1 LEU 38 H 0.05 0.47 -0.07 -0.55 8.37 8.27 1o8dA1 LEU 38 HA 0.04 0.17 0.60 -0.75 4.35 4.40 1o8dA1 LEU 38 HB2 0.09 0.11 0.14 -0.04 1.64 1.94 1o8dA1 LEU 38 HB3 0.06 -0.07 -0.07 -0.04 1.64 1.51 1o8dA1 LEU 38 HG 0.04 0.01 -0.01 -0.04 1.64 1.65 1o8dA1 LEU 38 HD13 0.04 -0.02 0.02 -0.04 0.93 0.94 1o8dA1 LEU 38 HD23 0.03 0.04 -0.27 -0.04 0.89 0.65 1o8dA1 ASP 39 H 0.05 0.60 0.17 -0.55 8.40 8.67 1o8dA1 ASP 39 HA 0.10 0.21 0.56 -0.75 4.63 4.75 1o8dA1 ASP 39 HB2 0.04 -0.09 0.19 -0.04 2.71 2.81 1o8dA1 ASP 39 HB3 0.04 0.13 0.06 -0.04 2.70 2.88 1o8dA1 ALA 40 H 0.04 0.17 0.16 -0.55 8.40 8.22 1o8dA1 ALA 40 HA 0.03 0.14 0.36 -0.75 4.34 4.12 1o8dA1 ALA 40 HB3 0.01 0.01 0.13 -0.04 1.41 1.52 1o8dA1 ASN 41 H 0.03 0.01 -0.30 -0.55 8.53 7.72 1o8dA1 ASN 41 HA 0.02 0.23 0.67 -0.75 4.76 4.92 1o8dA1 ASN 41 HB2 0.02 -0.04 0.05 -0.04 2.88 2.87 1o8dA1 ASN 41 HB3 0.01 0.03 0.15 -0.04 2.79 2.95 1o8dA1 ASN 41 HD21 0.01 0.02 -0.01 -0.04 7.03 7.01 1o8dA1 ASN 41 HD22 0.01 0.01 0.01 -0.04 7.74 7.73 1o8dA1 GLY 42 H 0.03 0.60 -0.45 -0.55 8.43 8.06 1o8dA1 GLY 42 HA2 0.04 0.08 0.25 -0.51 4.01 3.87 1o8dA1 GLY 42 HA3 0.02 0.07 0.46 -0.51 4.01 4.05 1o8dA1 LYS 43 H 0.02 -0.06 -0.34 -0.55 8.42 7.49 1o8dA1 LYS 43 HA 0.02 0.15 0.82 -0.75 4.32 4.56 1o8dA1 LYS 43 HB2 0.02 -0.09 0.03 -0.04 1.87 1.78 1o8dA1 LYS 43 HB3 0.01 0.09 0.03 -0.04 1.79 1.88 1o8dA1 LYS 43 HG2 0.01 0.02 -0.01 -0.04 1.46 1.44 1o8dA1 LYS 43 HG3 0.01 0.08 -0.17 -0.04 1.46 1.34 1o8dA1 LYS 43 HD2 0.01 -0.06 -0.02 -0.04 1.69 1.58 1o8dA1 LYS 43 HD3 0.01 0.02 -0.00 -0.04 1.68 1.66 1o8dA1 LYS 43 HE2 0.01 0.04 -0.01 -0.04 2.99 2.99 1o8dA1 LYS 43 HE3 0.01 -0.03 -0.00 -0.04 2.99 2.93 1o8dA1 LYS 44 H 0.01 0.07 0.15 -0.55 8.42 8.10 1o8dA1 LYS 44 HA 0.01 0.32 0.49 -0.75 4.32 4.39 1o8dA1 LYS 44 HB2 0.01 -0.08 0.10 -0.04 1.87 1.85 1o8dA1 LYS 44 HB3 0.00 0.03 -0.06 -0.04 1.79 1.72 1o8dA1 LYS 44 HG2 0.02 0.08 -0.06 -0.04 1.46 1.46 1o8dA1 LYS 44 HG3 0.01 -0.03 0.03 -0.04 1.46 1.43 1o8dA1 LYS 44 HD2 0.01 -0.05 0.00 -0.04 1.69 1.61 1o8dA1 LYS 44 HD3 0.01 0.02 -0.01 -0.04 1.68 1.67 1o8dA1 LYS 44 HE2 0.02 0.08 0.00 -0.04 2.99 3.05 1o8dA1 LYS 44 HE3 0.02 -0.03 0.00 -0.04 2.99 2.94 1o8dA1 VAL 45 H -0.01 0.63 0.31 -0.55 8.24 8.62 1o8dA1 VAL 45 HA -0.02 0.07 0.85 -0.75 4.13 4.28 1o8dA1 VAL 45 HB -0.04 -0.03 -0.23 -0.04 2.12 1.78 1o8dA1 VAL 45 HG13 -0.04 0.03 -0.15 -0.04 0.97 0.77 1o8dA1 VAL 45 HG23 0.01 0.01 -0.16 -0.04 0.95 0.77 1o8dA1 LYS 46 H -0.03 0.13 0.10 -0.55 8.42 8.06 1o8dA1 LYS 46 HA -0.04 0.03 0.56 -0.75 4.32 4.11 1o8dA1 LYS 46 HB2 -0.02 -0.01 0.12 -0.04 1.87 1.92 1o8dA1 LYS 46 HB3 -0.03 0.00 0.17 -0.04 1.79 1.89 1o8dA1 LYS 46 HG2 -0.02 -0.03 -0.00 -0.04 1.46 1.37 1o8dA1 LYS 46 HG3 -0.04 0.05 -0.22 -0.04 1.46 1.21 1o8dA1 LYS 46 HD2 -0.02 0.01 0.10 -0.04 1.69 1.73 1o8dA1 LYS 46 HD3 -0.01 -0.03 0.04 -0.04 1.68 1.64 1o8dA1 LYS 46 HE2 -0.00 -0.01 0.02 -0.04 2.99 2.96 1o8dA1 LYS 46 HE3 -0.01 -0.03 0.00 -0.04 2.99 2.91 1o8dA1 GLY 47 H -0.09 0.22 0.30 -0.55 8.43 8.31 1o8dA1 GLY 47 HA2 -0.16 0.10 0.35 -0.51 4.01 3.78 1o8dA1 GLY 47 HA3 -0.16 0.12 0.65 -0.51 4.01 4.11 1o8dA1 GLY 48 H -0.23 0.39 -0.24 -0.55 8.43 7.81 1o8dA1 GLY 48 HA2 -0.34 0.02 0.46 -0.51 4.01 3.64 1o8dA1 GLY 48 HA3 -1.21 0.10 0.85 -0.51 4.01 3.24 1o8dA1 ALA 49 H -0.18 0.64 0.36 -0.55 8.40 8.67 1o8dA1 ALA 49 HA -0.02 0.07 0.63 -0.75 4.34 4.26 1o8dA1 ALA 49 HB3 0.07 -0.01 -0.29 -0.04 1.41 1.14 1o8dA1 TYR 50 H -0.26 0.29 0.15 -0.55 8.29 7.92 1o8dA1 TYR 50 HA 0.04 0.13 0.56 -0.75 4.56 4.54 1o8dA1 TYR 50 HB2 0.05 0.16 0.10 -0.04 3.06 3.33 1o8dA1 TYR 50 HB3 0.04 0.01 -0.08 -0.04 2.98 2.91 1o8dA1 TYR 50 HD2 0.06 0.15 -0.20 -0.04 7.15 7.12 1o8dA1 TYR 50 HE2 0.05 0.05 -0.02 -0.04 6.85 6.89 1o8dA1 PRO 51 HA 0.22 0.21 0.44 -0.51 4.44 4.80 1o8dA1 PRO 51 HB2 0.13 -0.11 -0.10 -0.04 2.28 2.16 1o8dA1 PRO 51 HB3 0.12 0.12 0.06 -0.04 2.02 2.28 1o8dA1 PRO 51 HG2 0.10 0.09 -0.13 -0.04 2.03 2.05 1o8dA1 PRO 51 HG3 0.10 0.14 0.02 -0.04 2.03 2.25 1o8dA1 PRO 51 HD2 0.19 0.20 -0.05 -0.04 3.68 3.97 1o8dA1 PRO 51 HD3 0.16 0.09 0.17 -0.04 3.65 4.02 1o8dA1 LEU 52 H 0.13 0.56 0.39 -0.55 8.37 8.91 1o8dA1 LEU 52 HA 0.14 0.25 1.07 -0.75 4.35 5.06 1o8dA1 LEU 52 HB2 -0.06 -0.04 0.11 -0.04 1.64 1.61 1o8dA1 LEU 52 HB3 -0.00 -0.08 -0.15 -0.04 1.64 1.36 1o8dA1 LEU 52 HG 0.04 0.15 -0.22 -0.04 1.64 1.57 1o8dA1 LEU 52 HD13 -0.26 -0.02 -0.09 -0.04 0.93 0.52 1o8dA1 LEU 52 HD23 0.14 0.02 -0.04 -0.04 0.89 0.97 1o8dA1 VAL 53 H 0.06 0.63 0.18 -0.55 8.24 8.56 1o8dA1 VAL 53 HA 0.03 0.10 0.94 -0.75 4.13 4.44 1o8dA1 VAL 53 HB 0.04 -0.04 0.08 -0.04 2.12 2.16 1o8dA1 VAL 53 HG13 0.02 -0.01 -0.10 -0.04 0.97 0.84 1o8dA1 VAL 53 HG23 0.05 0.00 -0.34 -0.04 0.95 0.62 1o8dA1 ILE 54 H 0.01 0.74 0.32 -0.55 8.25 8.76 1o8dA1 ILE 54 HA 0.02 0.26 1.07 -0.75 4.18 4.77 1o8dA1 ILE 54 HB -0.00 -0.02 0.21 -0.04 1.89 2.04 1o8dA1 ILE 54 HG12 -0.01 0.02 -0.09 -0.04 1.49 1.37 1o8dA1 ILE 54 HG13 -0.03 -0.03 -0.19 -0.04 1.21 0.93 1o8dA1 ILE 54 HG23 0.04 -0.03 -0.25 -0.04 0.93 0.65 1o8dA1 ILE 54 HD13 -0.08 -0.01 -0.08 -0.04 0.88 0.67 1o8dA1 THR 55 H 0.03 0.68 0.38 -0.55 8.28 8.82 1o8dA1 THR 55 HA 0.04 0.38 0.95 -0.75 4.39 5.01 1o8dA1 THR 55 HB 0.01 -0.07 0.22 -0.04 4.32 4.44 1o8dA1 THR 55 HG23 0.00 -0.00 -0.19 -0.04 1.22 0.99 1o8dA1 TYR 56 H 0.16 0.64 0.26 -0.55 8.29 8.80 1o8dA1 TYR 56 HA 0.01 0.18 0.91 -0.75 4.56 4.91 1o8dA1 TYR 56 HB2 0.03 -0.01 -0.04 -0.04 3.06 3.00 1o8dA1 TYR 56 HB3 0.01 0.04 0.09 -0.04 2.98 3.09 1o8dA1 TYR 56 HD2 0.04 -0.00 -0.13 -0.04 7.15 7.02 1o8dA1 TYR 56 HE2 0.08 -0.07 -0.31 -0.04 6.85 6.50 1o8dA1 THR 57 H -0.26 0.73 0.44 -0.55 8.28 8.64 1o8dA1 THR 57 HA -0.19 0.16 0.97 -0.75 4.39 4.57 1o8dA1 THR 57 HB -0.11 0.02 0.14 -0.04 4.32 4.32 1o8dA1 THR 57 HG23 -0.06 0.02 -0.12 -0.04 1.22 1.02 1o8dA1 GLY 58 H -1.33 -0.01 -0.03 -0.55 8.43 6.51 1o8dA1 GLY 58 HA2 -0.24 0.12 0.50 -0.51 4.01 3.88 1o8dA1 GLY 58 HA3 -0.48 -0.05 0.25 -0.51 4.01 3.21 1o8dA1 ASN 59 H -0.03 0.22 0.25 -0.55 8.53 8.43 1o8dA1 ASN 59 HA 0.05 0.04 0.95 -0.75 4.76 5.04 1o8dA1 ASN 59 HB2 -0.03 0.24 0.00 -0.04 2.88 3.05 1o8dA1 ASN 59 HB3 -0.01 -0.04 0.20 -0.04 2.79 2.90 1o8dA1 ASN 59 HD21 0.02 -0.08 0.04 -0.04 7.03 6.97 1o8dA1 ASN 59 HD22 0.00 0.58 0.21 -0.04 7.74 8.49 1o8dA1 GLU 60 H 0.08 0.26 -0.03 -0.55 8.60 8.36 1o8dA1 GLU 60 HA 0.06 0.20 0.90 -0.75 4.29 4.69 1o8dA1 GLU 60 HB2 0.07 0.00 -0.03 -0.04 2.09 2.10 1o8dA1 GLU 60 HB3 0.08 -0.02 0.20 -0.04 1.99 2.21 1o8dA1 GLU 60 HG2 0.13 0.11 -0.07 -0.04 2.34 2.46 1o8dA1 GLU 60 HG3 0.24 0.11 -0.19 -0.04 2.34 2.45 1o8dA1 ASP 61 H 0.04 0.23 -0.15 -0.55 8.40 7.98 1o8dA1 ASP 61 HA 0.05 0.10 0.33 -0.75 4.63 4.36 1o8dA1 ASP 61 HB2 0.02 0.01 0.07 -0.04 2.71 2.77 1o8dA1 ASP 61 HB3 0.03 0.05 -0.01 -0.04 2.70 2.73 1o8dA1 SER 62 H 0.02 0.11 -0.23 -0.55 8.46 7.82 1o8dA1 SER 62 HA 0.00 0.09 0.37 -0.75 4.49 4.20 1o8dA1 SER 62 HB2 0.01 -0.03 0.05 -0.04 3.95 3.94 1o8dA1 SER 62 HB3 0.01 0.06 -0.03 -0.04 3.93 3.93 1o8dA1 LEU 63 H 0.02 0.12 -0.26 -0.55 8.37 7.71 1o8dA1 LEU 63 HA 0.01 0.07 0.48 -0.75 4.35 4.16 1o8dA1 LEU 63 HB2 0.04 0.08 0.18 -0.04 1.64 1.90 1o8dA1 LEU 63 HB3 0.03 0.10 0.08 -0.04 1.64 1.81 1o8dA1 LEU 63 HG 0.03 -0.11 0.05 -0.04 1.64 1.57 1o8dA1 LEU 63 HD13 0.06 -0.00 0.06 -0.04 0.93 1.01 1o8dA1 LEU 63 HD23 0.02 0.02 0.02 -0.04 0.89 0.91 1o8dA1 ILE 64 H 0.02 0.38 -0.07 -0.55 8.25 8.03 1o8dA1 ILE 64 HA -0.00 0.16 0.37 -0.75 4.18 3.96 1o8dA1 ILE 64 HB 0.05 -0.02 0.13 -0.04 1.89 2.01 1o8dA1 ILE 64 HG12 -0.02 0.29 0.01 -0.04 1.49 1.73 1o8dA1 ILE 64 HG13 0.01 -0.02 -0.05 -0.04 1.21 1.11 1o8dA1 ILE 64 HG23 0.16 -0.00 -0.18 -0.04 0.93 0.87 1o8dA1 ILE 64 HD13 0.06 -0.01 -0.14 -0.04 0.88 0.75 1o8dA1 ASN 65 H -0.01 0.77 -0.02 -0.55 8.53 8.73 1o8dA1 ASN 65 HA -0.09 0.02 0.33 -0.75 4.76 4.26 1o8dA1 ASN 65 HB2 -0.02 0.05 0.08 -0.04 2.88 2.95 1o8dA1 ASN 65 HB3 -0.03 -0.03 -0.01 -0.04 2.79 2.68 1o8dA1 ASN 65 HD21 0.01 -0.04 -0.06 -0.04 7.03 6.90 1o8dA1 ASN 65 HD22 0.00 -0.03 -0.10 -0.04 7.74 7.56 1o8dA1 ALA 66 H -0.03 0.43 -0.29 -0.55 8.40 7.95 1o8dA1 ALA 66 HA -0.04 0.03 0.53 -0.75 4.34 4.10 1o8dA1 ALA 66 HB3 -0.02 0.02 0.10 -0.04 1.41 1.47 1o8dA1 ALA 67 H -0.06 0.49 -0.16 -0.55 8.40 8.12 1o8dA1 ALA 67 HA 0.01 0.04 0.41 -0.75 4.34 4.04 1o8dA1 ALA 67 HB3 0.05 0.03 0.14 -0.04 1.41 1.59 1o8dA1 ALA 68 H -0.37 0.56 -0.11 -0.55 8.40 7.93 1o8dA1 ALA 68 HA -0.70 -0.01 0.32 -0.75 4.34 3.19 1o8dA1 ALA 68 HB3 -0.55 0.02 0.04 -0.04 1.41 0.89 1o8dA1 ALA 69 H -0.11 0.32 -0.51 -0.55 8.40 7.55 1o8dA1 ALA 69 HA -0.04 0.04 0.47 -0.75 4.34 4.07 1o8dA1 ALA 69 HB3 -0.03 0.02 0.10 -0.04 1.41 1.45 1o8dA1 ASN 70 H -0.02 0.49 -0.62 -0.55 8.53 7.84 1o8dA1 ASN 70 HA 0.02 0.04 0.64 -0.75 4.76 4.69 1o8dA1 ASN 70 HB2 -0.01 0.06 -0.16 -0.04 2.88 2.74 1o8dA1 ASN 70 HB3 -0.00 0.10 0.14 -0.04 2.79 2.99 1o8dA1 ASN 70 HD21 -0.02 -0.02 0.01 -0.04 7.03 6.96 1o8dA1 ASN 70 HD22 -0.02 0.06 0.02 -0.04 7.74 7.76 1o8dA1 ILE 71 H 0.07 0.20 -0.02 -0.55 8.25 7.95 1o8dA1 ILE 71 HA 0.23 0.26 0.39 -0.75 4.18 4.31 1o8dA1 ILE 71 HB 0.47 -0.02 0.08 -0.04 1.89 2.38 1o8dA1 ILE 71 HG12 0.06 -0.00 0.05 -0.04 1.49 1.56 1o8dA1 ILE 71 HG13 0.15 -0.04 -0.18 -0.04 1.21 1.10 1o8dA1 ILE 71 HG23 0.27 0.04 0.06 -0.04 0.93 1.25 1o8dA1 ILE 71 HD13 0.05 0.01 -0.09 -0.04 0.88 0.80 1o8dA1 CYS 72 H 0.08 0.12 -0.19 -0.55 8.50 7.96 1o8dA1 CYS 72 HA 0.18 0.09 0.54 -0.75 4.58 4.63 1o8dA1 CYS 72 HB2 0.10 0.05 0.00 -0.04 2.97 3.08 1o8dA1 CYS 72 HB3 0.22 0.04 0.13 -0.04 2.97 3.31 1o8dA1 GLY 73 H 0.01 0.47 -0.39 -0.55 8.43 7.98 1o8dA1 GLY 73 HA2 -0.17 0.12 0.74 -0.51 4.01 4.19 1o8dA1 GLY 73 HA3 -0.07 0.06 0.31 -0.51 4.01 3.81 1o8dA1 GLN 74 H -0.04 0.32 -0.19 -0.55 8.47 8.01 1o8dA1 GLN 74 HA -0.05 0.11 0.59 -0.75 4.36 4.26 1o8dA1 GLN 74 HB2 -0.21 0.18 0.22 -0.04 2.15 2.30 1o8dA1 GLN 74 HB3 0.06 0.04 -0.01 -0.04 2.02 2.07 1o8dA1 GLN 74 HG2 0.13 0.06 0.09 -0.04 2.40 2.63 1o8dA1 GLN 74 HG3 0.42 0.03 -0.03 -0.04 2.39 2.77 1o8dA1 GLN 74 HE21 0.10 -0.08 0.04 -0.04 6.97 7.00 1o8dA1 GLN 74 HE22 0.24 0.26 -0.21 -0.04 7.69 7.94 1o8dA1 TRP 75 H 0.05 0.20 0.01 -0.55 7.97 7.68 1o8dA1 TRP 75 HA -0.10 -0.22 0.46 -0.75 4.62 4.01 1o8dA1 TRP 75 HB2 -0.09 0.01 0.06 -0.04 3.23 3.17 1o8dA1 TRP 75 HB3 -0.20 0.13 0.22 -0.04 3.23 3.34 1o8dA1 TRP 75 HD1 -0.12 -0.02 0.07 -0.04 7.22 7.11 1o8dA1 TRP 75 HE1 -0.04 0.07 -0.00 -0.04 10.20 10.18 1o8dA1 TRP 75 HE3 -0.04 -0.06 -0.31 -0.04 7.59 7.13 1o8dA1 TRP 75 HZ2 -0.02 0.05 -0.01 -0.04 7.44 7.41 1o8dA1 TRP 75 HZ3 -0.02 -0.00 -0.02 -0.04 7.13 7.04 1o8dA1 TRP 75 HH2 -0.02 0.00 0.02 -0.04 7.19 7.15 1o8dA1 SER 76 H -0.95 0.16 -0.34 -0.55 8.46 6.79 1o8dA1 SER 76 HA -0.23 0.14 0.70 -0.75 4.49 4.34 1o8dA1 SER 76 HB2 -0.55 -0.01 0.12 -0.04 3.95 3.47 1o8dA1 SER 76 HB3 -1.97 -0.03 0.03 -0.04 3.93 1.92 1o8dA1 LYS 77 H -0.15 0.27 -0.26 -0.55 8.42 7.73 1o8dA1 LYS 77 HA -0.09 0.07 0.60 -0.75 4.32 4.15 1o8dA1 LYS 77 HB2 -0.02 0.01 0.14 -0.04 1.87 1.96 1o8dA1 LYS 77 HB3 -0.02 -0.02 0.15 -0.04 1.79 1.86 1o8dA1 LYS 77 HG2 -0.09 -0.05 0.05 -0.04 1.46 1.32 1o8dA1 LYS 77 HG3 -0.13 0.15 0.16 -0.04 1.46 1.59 1o8dA1 LYS 77 HD2 -0.01 -0.00 0.10 -0.04 1.69 1.73 1o8dA1 LYS 77 HD3 -0.02 -0.04 0.06 -0.04 1.68 1.64 1o8dA1 LYS 77 HE2 -0.06 -0.06 0.02 -0.04 2.99 2.85 1o8dA1 LYS 77 HE3 -0.06 0.12 -0.09 -0.04 2.99 2.92 1o8dA1 ASP 78 H -0.00 0.04 0.13 -0.55 8.40 8.02 1o8dA1 ASP 78 HA 0.04 0.10 0.47 -0.75 4.63 4.49 1o8dA1 ASP 78 HB2 0.03 -0.08 0.10 -0.04 2.71 2.73 1o8dA1 ASP 78 HB3 0.05 0.14 0.05 -0.04 2.70 2.90 1o8dA1 PRO 79 HA 0.19 0.24 0.34 -0.51 4.44 4.70 1o8dA1 PRO 79 HB2 0.43 -0.02 -0.13 -0.04 2.28 2.53 1o8dA1 PRO 79 HB3 0.16 0.07 -0.06 -0.04 2.02 2.14 1o8dA1 PRO 79 HG2 0.17 -0.07 0.03 -0.04 2.03 2.13 1o8dA1 PRO 79 HG3 0.05 0.22 0.05 -0.04 2.03 2.31 1o8dA1 PRO 79 HD2 0.07 -0.01 0.22 -0.04 3.68 3.93 1o8dA1 PRO 79 HD3 0.07 0.17 0.14 -0.04 3.65 3.99 1o8dA1 ARG 80 H 0.25 0.30 0.12 -0.55 8.46 8.58 1o8dA1 ARG 80 HA 0.06 0.14 0.87 -0.75 4.34 4.66 1o8dA1 ARG 80 HB2 0.11 0.13 0.25 -0.04 1.90 2.35 1o8dA1 ARG 80 HB3 0.07 -0.13 -0.00 -0.04 1.80 1.70 1o8dA1 ARG 80 HG2 0.05 0.11 -0.15 -0.04 1.67 1.64 1o8dA1 ARG 80 HG3 0.07 0.08 -0.05 -0.04 1.67 1.73 1o8dA1 ARG 80 HD2 -0.01 -0.07 -0.01 -0.04 3.22 3.09 1o8dA1 ARG 80 HD3 0.02 -0.03 -0.01 -0.04 3.22 3.17 1o8dA1 GLY 81 H -0.29 0.28 0.12 -0.55 8.43 7.99 1o8dA1 GLY 81 HA2 -0.57 0.13 0.65 -0.51 4.01 3.71 1o8dA1 GLY 81 HA3 -2.30 0.08 0.13 -0.51 4.01 1.41 1o8dA1 VAL 82 H -0.50 0.72 0.26 -0.55 8.24 8.17 1o8dA1 VAL 82 HA -0.26 0.09 0.81 -0.75 4.13 4.02 1o8dA1 VAL 82 HB -0.18 0.04 0.17 -0.04 2.12 2.11 1o8dA1 VAL 82 HG13 -0.13 -0.00 -0.25 -0.04 0.97 0.54 1o8dA1 VAL 82 HG23 -0.40 -0.02 -0.04 -0.04 0.95 0.45 1o8dA1 GLU 83 H -0.06 0.17 0.11 -0.55 8.60 8.27 1o8dA1 GLU 83 HA 0.12 0.32 0.91 -0.75 4.29 4.88 1o8dA1 GLU 83 HB2 0.24 -0.00 -0.05 -0.04 2.09 2.24 1o8dA1 GLU 83 HB3 0.08 -0.02 0.10 -0.04 1.99 2.11 1o8dA1 GLU 83 HG2 0.11 -0.06 -0.26 -0.04 2.34 2.10 1o8dA1 GLU 83 HG3 0.21 0.09 -0.10 -0.04 2.34 2.50 1o8dA1 ILE 84 H 0.08 0.77 0.22 -0.55 8.25 8.77 1o8dA1 ILE 84 HA 0.00 0.16 0.75 -0.75 4.18 4.34 1o8dA1 ILE 84 HB 0.04 -0.07 0.12 -0.04 1.89 1.94 1o8dA1 ILE 84 HG12 -0.07 0.07 -0.26 -0.04 1.49 1.18 1o8dA1 ILE 84 HG13 -0.02 0.02 -0.35 -0.04 1.21 0.81 1o8dA1 ILE 84 HG23 -0.00 0.00 -0.09 -0.04 0.93 0.80 1o8dA1 ILE 84 HD13 -0.04 -0.01 -0.14 -0.04 0.88 0.65 1o8dA1 LYS 85 H 0.07 0.26 -0.13 -0.55 8.42 8.07 1o8dA1 LYS 85 HA 0.08 0.42 0.94 -0.75 4.32 5.02 1o8dA1 LYS 85 HB2 0.08 -0.08 -0.11 -0.04 1.87 1.72 1o8dA1 LYS 85 HB3 0.07 0.01 0.04 -0.04 1.79 1.87 1o8dA1 LYS 85 HG2 0.05 0.04 -0.22 -0.04 1.46 1.30 1o8dA1 LYS 85 HG3 0.06 0.01 -0.06 -0.04 1.46 1.43 1o8dA1 LYS 85 HD2 0.06 -0.03 -0.08 -0.04 1.69 1.60 1o8dA1 LYS 85 HD3 0.05 0.00 -0.06 -0.04 1.68 1.63 1o8dA1 LYS 85 HE2 0.04 -0.02 -0.06 -0.04 2.99 2.91 1o8dA1 LYS 85 HE3 0.04 0.02 -0.07 -0.04 2.99 2.93 1o8dA1 GLU 86 H 0.08 0.55 0.07 -0.55 8.60 8.76 1o8dA1 GLU 86 HA 0.05 0.43 0.47 -0.75 4.29 4.48 1o8dA1 GLU 86 HB2 0.04 0.08 -0.01 -0.04 2.09 2.16 1o8dA1 GLU 86 HB3 0.02 -0.09 0.23 -0.04 1.99 2.10 1o8dA1 GLU 86 HG2 0.03 0.11 0.12 -0.04 2.34 2.56 1o8dA1 GLU 86 HG3 0.04 -0.07 -0.10 -0.04 2.34 2.17 1o8dA1 PHE 87 H 0.17 0.13 -0.21 -0.55 8.34 7.88 1o8dA1 PHE 87 HA -0.01 0.21 0.78 -0.75 4.62 4.84 1o8dA1 PHE 87 HB2 -0.01 0.02 -0.25 -0.04 3.15 2.87 1o8dA1 PHE 87 HB3 0.00 -0.07 0.01 -0.04 3.06 2.97 1o8dA1 PHE 87 HD2 -0.02 -0.05 -0.19 -0.04 7.28 6.98 1o8dA1 PHE 87 HE2 -0.09 0.07 -0.13 -0.04 7.38 7.20 1o8dA1 PHE 87 HZ -0.22 0.21 0.09 -0.04 7.32 7.36 1o8dA1 THR 88 H -0.28 0.52 0.25 -0.55 8.28 8.22 1o8dA1 THR 88 HA 0.05 0.20 0.94 -0.75 4.39 4.81 1o8dA1 THR 88 HB -0.02 -0.00 0.08 -0.04 4.32 4.34 1o8dA1 THR 88 HG23 -0.00 -0.03 -0.18 -0.04 1.22 0.97 1o8dA1 LYS 89 H -0.42 0.27 0.06 -0.55 8.42 7.78 1o8dA1 LYS 89 HA -0.04 0.06 0.40 -0.75 4.32 3.97 1o8dA1 LYS 89 HB2 -0.44 -0.00 -0.02 -0.04 1.87 1.36 1o8dA1 LYS 89 HB3 0.05 0.00 -0.41 -0.04 1.79 1.40 1o8dA1 LYS 89 HG2 -0.22 0.07 -0.28 -0.04 1.46 0.99 1o8dA1 LYS 89 HG3 -0.16 -0.09 -0.68 -0.04 1.46 0.48 1o8dA1 LYS 89 HD2 0.03 -0.04 -0.18 -0.04 1.69 1.46 1o8dA1 LYS 89 HD3 -0.02 -0.02 -0.04 -0.04 1.68 1.55 1o8dA1 LYS 89 HE2 -0.05 0.05 -0.14 -0.04 2.99 2.80 1o8dA1 LYS 89 HE3 0.00 0.15 -0.27 -0.04 2.99 2.84 1o8dA1 GLY 90 H 0.24 0.01 -0.41 -0.55 8.43 7.72 1o8dA1 GLY 90 HA2 0.13 0.20 0.37 -0.51 4.01 4.21 1o8dA1 GLY 90 HA3 0.12 0.27 0.83 -0.51 4.01 4.72 1o8dA1 ILE 91 H 0.11 0.63 0.25 -0.55 8.25 8.69 1o8dA1 ILE 91 HA 0.05 0.35 0.94 -0.75 4.18 4.76 1o8dA1 ILE 91 HB -0.12 0.08 -0.13 -0.04 1.89 1.68 1o8dA1 ILE 91 HG12 -0.06 -0.07 -0.33 -0.04 1.49 0.99 1o8dA1 ILE 91 HG13 -0.09 0.04 -0.02 -0.04 1.21 1.10 1o8dA1 ILE 91 HG23 0.03 -0.02 -0.02 -0.04 0.93 0.88 1o8dA1 ILE 91 HD13 -0.29 -0.01 -0.10 -0.04 0.88 0.44 1o8dA1 THR 92 H 0.02 0.60 0.39 -0.55 8.28 8.75 1o8dA1 THR 92 HA 0.03 0.24 1.09 -0.75 4.39 5.00 1o8dA1 THR 92 HB 0.04 -0.01 0.25 -0.04 4.32 4.55 1o8dA1 THR 92 HG23 0.01 0.01 -0.21 -0.04 1.22 0.99 1o8dA1 ILE 93 H -0.01 0.79 0.37 -0.55 8.25 8.85 1o8dA1 ILE 93 HA -0.00 0.23 1.05 -0.75 4.18 4.70 1o8dA1 ILE 93 HB -0.03 -0.01 0.24 -0.04 1.89 2.04 1o8dA1 ILE 93 HG12 -0.04 0.02 -0.02 -0.04 1.49 1.41 1o8dA1 ILE 93 HG13 -0.04 -0.02 -0.20 -0.04 1.21 0.90 1o8dA1 ILE 93 HG23 -0.03 -0.01 -0.12 -0.04 0.93 0.72 1o8dA1 ILE 93 HD13 -0.06 -0.01 -0.08 -0.04 0.88 0.69 1o8dA1 ILE 94 H 0.02 0.71 0.29 -0.55 8.25 8.71 1o8dA1 ILE 94 HA -0.02 0.38 1.07 -0.75 4.18 4.85 1o8dA1 ILE 94 HB -0.03 -0.04 -0.11 -0.04 1.89 1.67 1o8dA1 ILE 94 HG12 -0.02 0.13 -0.25 -0.04 1.49 1.32 1o8dA1 ILE 94 HG13 -0.05 0.01 -0.11 -0.04 1.21 1.02 1o8dA1 ILE 94 HG23 0.00 -0.01 -0.06 -0.04 0.93 0.82 1o8dA1 ILE 94 HD13 -0.04 -0.02 -0.09 -0.04 0.88 0.69 1o8dA1 GLY 95 H 0.01 0.53 0.19 -0.55 8.43 8.61 1o8dA1 GLY 95 HA2 0.16 0.02 0.84 -0.51 4.01 4.52 1o8dA1 GLY 95 HA3 0.09 0.11 0.36 -0.51 4.01 4.06 1o8dA1 ALA 96 H 0.03 0.60 0.36 -0.55 8.40 8.85 1o8dA1 ALA 96 HA -0.01 0.05 0.58 -0.75 4.34 4.20 1o8dA1 ALA 96 HB3 -0.04 -0.01 0.06 -0.04 1.41 1.38 1o8dA1 ASN 97 H -0.02 0.11 0.18 -0.55 8.53 8.25 1o8dA1 ASN 97 HA -0.01 0.02 0.56 -0.75 4.76 4.57 1o8dA1 ASN 97 HB2 -0.03 -0.00 0.21 -0.04 2.88 3.02 1o8dA1 ASN 97 HB3 -0.02 0.05 0.09 -0.04 2.79 2.86 1o8dA1 ASN 97 HD21 -0.05 -0.01 0.06 -0.04 7.03 6.99 1o8dA1 ASN 97 HD22 -0.03 0.02 0.08 -0.04 7.74 7.77 1o8dA1 GLY 98 H -0.00 0.16 0.28 -0.55 8.43 8.32 1o8dA1 GLY 98 HA2 -0.00 -0.02 0.36 -0.51 4.01 3.83 1o8dA1 GLY 98 HA3 -0.01 0.15 0.76 -0.51 4.01 4.40 1o8dA1 SER 99 H 0.01 0.46 -0.00 -0.55 8.46 8.37 1o8dA1 SER 99 HA -0.03 0.17 0.59 -0.75 4.49 4.48 1o8dA1 SER 99 HB2 0.01 0.01 0.07 -0.04 3.95 4.00 1o8dA1 SER 99 HB3 -0.08 -0.07 0.11 -0.04 3.93 3.85 1o8dA1 SER 100 H 0.16 0.54 0.41 -0.55 8.46 9.02 1o8dA1 SER 100 HA 0.07 0.21 0.69 -0.75 4.49 4.71 1o8dA1 SER 100 HB2 0.08 0.09 0.12 -0.04 3.95 4.20 1o8dA1 SER 100 HB3 0.07 0.20 -0.13 -0.04 3.93 4.03 1o8dA1 ALA 101 H -0.09 0.78 0.42 -0.55 8.40 8.97 1o8dA1 ALA 101 HA -0.12 0.00 0.85 -0.75 4.34 4.32 1o8dA1 ALA 101 HB3 -1.18 0.02 -0.03 -0.04 1.41 0.18 1o8dA1 ASN 102 H -0.04 0.09 0.10 -0.55 8.53 8.14 1o8dA1 ASN 102 HA -0.10 0.31 0.82 -0.75 4.76 5.03 1o8dA1 ASN 102 HB2 0.01 -0.06 0.04 -0.04 2.88 2.83 1o8dA1 ASN 102 HB3 0.06 -0.08 0.15 -0.04 2.79 2.88 1o8dA1 ASN 102 HD21 0.06 0.34 0.00 -0.04 7.03 7.39 1o8dA1 ASN 102 HD22 -0.02 0.25 0.09 -0.04 7.74 8.01 1o8dA1 PHE 103 H -0.65 0.13 -0.24 -0.55 8.34 7.02 1o8dA1 PHE 103 HA -0.09 0.30 0.68 -0.75 4.62 4.75 1o8dA1 PHE 103 HB2 -0.25 0.01 -0.26 -0.04 3.15 2.61 1o8dA1 PHE 103 HB3 -0.12 -0.03 -0.16 -0.04 3.06 2.71 1o8dA1 PHE 103 HD2 -0.20 0.14 -0.18 -0.04 7.28 7.00 1o8dA1 PHE 103 HE2 -0.19 0.00 -0.07 -0.04 7.38 7.08 1o8dA1 PHE 103 HZ -0.86 0.00 -0.14 -0.04 7.32 6.28 1o8dA1 GLY 104 H -0.18 0.60 0.42 -0.55 8.43 8.72 1o8dA1 GLY 104 HA2 -0.16 0.21 0.97 -0.51 4.01 4.51 1o8dA1 GLY 104 HA3 -0.09 0.31 0.42 -0.51 4.01 4.14 1o8dA1 ILE 105 H -0.09 0.74 0.24 -0.55 8.25 8.59 1o8dA1 ILE 105 HA -0.25 0.15 0.99 -0.75 4.18 4.31 1o8dA1 ILE 105 HB -0.02 -0.02 0.22 -0.04 1.89 2.03 1o8dA1 ILE 105 HG12 -0.13 0.04 -0.16 -0.04 1.49 1.21 1o8dA1 ILE 105 HG13 -0.08 -0.02 -0.04 -0.04 1.21 1.02 1o8dA1 ILE 105 HG23 -0.03 -0.01 -0.15 -0.04 0.93 0.69 1o8dA1 ILE 105 HD13 -0.05 0.01 -0.10 -0.04 0.88 0.70 1o8dA1 TRP 106 H -0.15 0.72 0.15 -0.55 7.97 8.15 1o8dA1 TRP 106 HA 0.02 0.12 0.97 -0.75 4.62 4.98 1o8dA1 TRP 106 HB2 0.02 -0.06 -0.03 -0.04 3.23 3.12 1o8dA1 TRP 106 HB3 0.02 0.01 -0.12 -0.04 3.23 3.10 1o8dA1 TRP 106 HD1 0.02 0.03 -0.56 -0.04 7.22 6.67 1o8dA1 TRP 106 HE1 0.02 0.58 -0.16 -0.04 10.20 10.61 1o8dA1 TRP 106 HE3 0.02 -0.05 -0.24 -0.04 7.59 7.28 1o8dA1 TRP 106 HZ2 0.04 0.04 -0.22 -0.04 7.44 7.26 1o8dA1 TRP 106 HZ3 0.02 0.01 -0.18 -0.04 7.13 6.93 1o8dA1 TRP 106 HH2 0.03 -0.02 -0.43 -0.04 7.19 6.73 1o8dA1 ILE 107 H 0.19 0.79 0.31 -0.55 8.25 9.00 1o8dA1 ILE 107 HA 0.11 0.14 0.80 -0.75 4.18 4.47 1o8dA1 ILE 107 HB 0.10 -0.01 0.27 -0.04 1.89 2.21 1o8dA1 ILE 107 HG12 0.06 0.01 -0.13 -0.04 1.49 1.38 1o8dA1 ILE 107 HG13 0.09 -0.02 -0.21 -0.04 1.21 1.02 1o8dA1 ILE 107 HG23 0.08 -0.00 -0.14 -0.04 0.93 0.83 1o8dA1 ILE 107 HD13 0.06 -0.00 -0.12 -0.04 0.88 0.78 1o8dA1 LYS 108 H 0.10 0.73 0.19 -0.55 8.42 8.88 1o8dA1 LYS 108 HA 0.07 0.23 0.95 -0.75 4.32 4.81 1o8dA1 LYS 108 HB2 0.09 0.01 -0.31 -0.04 1.87 1.62 1o8dA1 LYS 108 HB3 0.09 -0.02 -0.06 -0.04 1.79 1.76 1o8dA1 LYS 108 HG2 0.05 -0.01 -0.12 -0.04 1.46 1.34 1o8dA1 LYS 108 HG3 0.05 0.01 -0.29 -0.04 1.46 1.19 1o8dA1 LYS 108 HD2 0.04 0.04 -0.04 -0.04 1.69 1.69 1o8dA1 LYS 108 HD3 0.03 -0.02 -0.10 -0.04 1.68 1.55 1o8dA1 LYS 108 HE2 0.02 0.00 -0.09 -0.04 2.99 2.88 1o8dA1 LYS 108 HE3 0.03 0.02 -0.11 -0.04 2.99 2.89 1o8dA1 LYS 109 H 0.05 0.52 0.16 -0.55 8.42 8.60 1o8dA1 LYS 109 HA 0.04 0.37 0.46 -0.75 4.32 4.44 1o8dA1 LYS 109 HB2 0.04 0.02 -0.16 -0.04 1.87 1.73 1o8dA1 LYS 109 HB3 0.03 0.00 0.28 -0.04 1.79 2.06 1o8dA1 LYS 109 HG2 0.03 0.05 0.11 -0.04 1.46 1.61 1o8dA1 LYS 109 HG3 0.03 -0.07 -0.03 -0.04 1.46 1.35 1o8dA1 LYS 109 HD2 0.02 0.02 0.02 -0.04 1.69 1.71 1o8dA1 LYS 109 HD3 0.02 -0.03 -0.01 -0.04 1.68 1.62 1o8dA1 LYS 109 HE2 0.03 -0.03 -0.10 -0.04 2.99 2.84 1o8dA1 LYS 109 HE3 0.03 0.03 -0.08 -0.04 2.99 2.93 1o8dA1 SER 110 H 0.06 0.07 -0.21 -0.55 8.46 7.84 1o8dA1 SER 110 HA 0.07 0.11 0.69 -0.75 4.49 4.61 1o8dA1 SER 110 HB2 0.09 -0.06 -0.08 -0.04 3.95 3.86 1o8dA1 SER 110 HB3 0.13 0.34 0.14 -0.04 3.93 4.51 1o8dA1 SER 111 H 0.09 0.58 0.21 -0.55 8.46 8.80 1o8dA1 SER 111 HA 0.07 0.21 0.37 -0.75 4.49 4.38 1o8dA1 SER 111 HB2 0.05 -0.01 0.13 -0.04 3.95 4.07 1o8dA1 SER 111 HB3 0.04 0.07 -0.04 -0.04 3.93 3.96 1o8dA1 ASP 112 H 0.07 0.37 0.24 -0.55 8.40 8.54 1o8dA1 ASP 112 HA 0.09 0.14 0.49 -0.75 4.63 4.60 1o8dA1 ASP 112 HB2 0.08 0.21 -0.11 -0.04 2.71 2.86 1o8dA1 ASP 112 HB3 0.09 -0.08 0.24 -0.04 2.70 2.91 1o8dA1 VAL 113 H 0.11 0.27 0.13 -0.55 8.24 8.20 1o8dA1 VAL 113 HA 0.09 0.31 0.99 -0.75 4.13 4.77 1o8dA1 VAL 113 HB 0.08 -0.08 -0.01 -0.04 2.12 2.07 1o8dA1 VAL 113 HG13 0.04 -0.01 -0.17 -0.04 0.97 0.79 1o8dA1 VAL 113 HG23 0.09 -0.01 -0.28 -0.04 0.95 0.71 1o8dA1 VAL 114 H 0.07 0.58 0.42 -0.55 8.24 8.76 1o8dA1 VAL 114 HA 0.12 0.28 1.05 -0.75 4.13 4.83 1o8dA1 VAL 114 HB 0.09 -0.11 0.15 -0.04 2.12 2.21 1o8dA1 VAL 114 HG13 -0.08 0.02 -0.18 -0.04 0.97 0.69 1o8dA1 VAL 114 HG23 0.33 -0.00 -0.32 -0.04 0.95 0.92 1o8dA1 VAL 115 H -0.07 0.62 0.36 -0.55 8.24 8.60 1o8dA1 VAL 115 HA -0.05 0.26 1.09 -0.75 4.13 4.68 1o8dA1 VAL 115 HB -0.05 -0.05 0.22 -0.04 2.12 2.20 1o8dA1 VAL 115 HG13 -0.06 -0.00 -0.07 -0.04 0.97 0.79 1o8dA1 VAL 115 HG23 -0.01 -0.01 -0.16 -0.04 0.95 0.72 1o8dA1 GLN 116 H -0.08 0.69 0.41 -0.55 8.47 8.95 1o8dA1 GLN 116 HA -0.14 0.49 1.08 -0.75 4.36 5.04 1o8dA1 GLN 116 HB2 -0.12 -0.07 0.02 -0.04 2.15 1.94 1o8dA1 GLN 116 HB3 -0.15 0.01 0.07 -0.04 2.02 1.91 1o8dA1 GLN 116 HG2 -0.46 0.13 -0.03 -0.04 2.40 2.00 1o8dA1 GLN 116 HG3 -0.30 -0.15 -0.45 -0.04 2.39 1.45 1o8dA1 GLN 116 HE21 -0.31 0.03 -0.08 -0.04 6.97 6.57 1o8dA1 GLN 116 HE22 -0.68 0.00 -0.10 -0.04 7.69 6.87 1o8dA1 ASN 117 H -0.04 0.50 0.26 -0.55 8.53 8.70 1o8dA1 ASN 117 HA -0.00 0.32 0.50 -0.75 4.76 4.83 1o8dA1 ASN 117 HB2 -0.06 -0.03 0.01 -0.04 2.88 2.76 1o8dA1 ASN 117 HB3 -0.02 0.16 0.25 -0.04 2.79 3.13 1o8dA1 ASN 117 HD21 -0.02 -0.21 0.02 -0.04 7.03 6.78 1o8dA1 ASN 117 HD22 -0.01 0.53 -0.09 -0.04 7.74 8.12 1o8dA1 MET 118 H -0.03 0.12 -0.27 -0.55 8.47 7.74 1o8dA1 MET 118 HA -0.00 0.15 0.83 -0.75 4.52 4.75 1o8dA1 MET 118 HB2 -0.07 -0.02 -0.04 -0.04 2.15 1.98 1o8dA1 MET 118 HB3 -0.13 0.02 -0.14 -0.04 2.03 1.74 1o8dA1 MET 118 HG2 -0.05 0.17 -0.20 -0.04 2.63 2.51 1o8dA1 MET 118 HG3 -0.10 -0.00 -0.12 -0.04 2.56 2.30 1o8dA1 MET 118 HE3 -0.47 -0.01 -0.15 -0.04 2.10 1.43 1o8dA1 ARG 119 H 0.01 0.22 0.10 -0.55 8.46 8.24 1o8dA1 ARG 119 HA 0.08 0.22 1.06 -0.75 4.34 4.95 1o8dA1 ARG 119 HB2 0.05 -0.00 0.08 -0.04 1.90 1.99 1o8dA1 ARG 119 HB3 0.07 0.03 0.35 -0.04 1.80 2.21 1o8dA1 ARG 119 HG2 0.29 -0.06 -0.09 -0.04 1.67 1.76 1o8dA1 ARG 119 HG3 0.13 0.05 0.06 -0.04 1.67 1.87 1o8dA1 ARG 119 HD2 -0.03 0.01 -0.01 -0.04 3.22 3.16 1o8dA1 ARG 119 HD3 0.04 0.03 0.03 -0.04 3.22 3.28 1o8dA1 ILE 120 H 0.02 0.69 0.34 -0.55 8.25 8.76 1o8dA1 ILE 120 HA -0.19 0.29 1.12 -0.75 4.18 4.65 1o8dA1 ILE 120 HB -0.14 -0.03 0.17 -0.04 1.89 1.85 1o8dA1 ILE 120 HG12 -0.36 0.01 -0.11 -0.04 1.49 0.99 1o8dA1 ILE 120 HG13 -0.16 -0.18 -0.47 -0.04 1.21 0.36 1o8dA1 ILE 120 HG23 -0.23 0.01 -0.09 -0.04 0.93 0.58 1o8dA1 ILE 120 HD13 -0.18 0.02 -0.05 -0.04 0.88 0.62 1o8dA1 GLY 121 H -0.30 0.40 0.31 -0.55 8.43 8.29 1o8dA1 GLY 121 HA2 -0.91 0.27 0.98 -0.51 4.01 3.85 1o8dA1 GLY 121 HA3 -1.78 -0.02 0.29 -0.51 4.01 1.99 1o8dA1 TYR 122 H -0.90 0.50 0.41 -0.55 8.29 7.75 1o8dA1 TYR 122 HA -0.60 -0.01 0.41 -0.75 4.56 3.61 1o8dA1 TYR 122 HB2 -0.16 0.06 -0.11 -0.04 3.06 2.80 1o8dA1 TYR 122 HB3 0.01 -0.01 0.14 -0.04 2.98 3.08 1o8dA1 TYR 122 HD2 -0.12 -0.01 -0.15 -0.04 7.15 6.83 1o8dA1 TYR 122 HE2 0.14 -0.01 -0.10 -0.04 6.85 6.84 1o8dA1 LEU 123 H -0.12 0.02 -0.12 -0.55 8.37 7.61 1o8dA1 LEU 123 HA 0.08 0.16 0.39 -0.75 4.35 4.22 1o8dA1 LEU 123 HB2 0.12 -0.01 -0.05 -0.04 1.64 1.66 1o8dA1 LEU 123 HB3 0.13 0.11 -0.07 -0.04 1.64 1.77 1o8dA1 LEU 123 HG -0.08 -0.09 -0.22 -0.04 1.64 1.20 1o8dA1 LEU 123 HD13 0.07 0.02 -0.42 -0.04 0.93 0.56 1o8dA1 LEU 123 HD23 -0.10 0.06 -0.48 -0.04 0.89 0.33 1o8dA1 PRO 124 HA 0.12 0.05 0.54 -0.51 4.44 4.64 1o8dA1 PRO 124 HB2 0.06 0.06 -0.02 -0.04 2.28 2.34 1o8dA1 PRO 124 HB3 0.07 -0.03 0.16 -0.04 2.02 2.18 1o8dA1 PRO 124 HG2 0.12 -0.05 0.05 -0.04 2.03 2.11 1o8dA1 PRO 124 HG3 0.08 -0.02 0.09 -0.04 2.03 2.15 1o8dA1 PRO 124 HD2 0.11 0.10 0.26 -0.04 3.68 4.11 1o8dA1 PRO 124 HD3 0.10 0.15 0.27 -0.04 3.65 4.13 1o8dA1 GLY 125 H 0.06 0.47 0.16 -0.55 8.43 8.57 1o8dA1 GLY 125 HA2 0.08 0.30 0.23 -0.51 4.01 4.11 1o8dA1 GLY 125 HA3 0.11 0.04 0.26 -0.51 4.01 3.91 1o8dA1 GLY 126 H 0.12 0.19 -0.05 -0.55 8.43 8.16 1o8dA1 GLY 126 HA2 0.10 -0.11 0.18 -0.51 4.01 3.68 1o8dA1 GLY 126 HA3 0.08 0.22 0.01 -0.51 4.01 3.82 1o8dA1 ALA 127 H 0.22 0.39 -0.16 -0.55 8.40 8.30 1o8dA1 ALA 127 HA 0.05 0.05 0.47 -0.75 4.34 4.16 1o8dA1 ALA 127 HB3 0.30 0.01 0.06 -0.04 1.41 1.74 1o8dA1 LYS 128 H 0.07 0.44 -0.53 -0.55 8.42 7.85 1o8dA1 LYS 128 HA 0.00 0.16 0.85 -0.75 4.32 4.58 1o8dA1 LYS 128 HB2 0.04 0.07 0.08 -0.04 1.87 2.02 1o8dA1 LYS 128 HB3 0.00 -0.04 0.15 -0.04 1.79 1.86 1o8dA1 LYS 128 HG2 0.04 0.04 -0.14 -0.04 1.46 1.36 1o8dA1 LYS 128 HG3 0.08 -0.06 -0.37 -0.04 1.46 1.06 1o8dA1 LYS 128 HD2 0.04 0.05 -0.03 -0.04 1.69 1.70 1o8dA1 LYS 128 HD3 0.02 -0.05 -0.02 -0.04 1.68 1.60 1o8dA1 LYS 128 HE2 0.02 -0.04 -0.05 -0.04 2.99 2.88 1o8dA1 LYS 128 HE3 0.04 -0.04 -0.06 -0.04 2.99 2.90 1o8dA1 ASP 129 H -0.02 0.24 -0.24 -0.55 8.40 7.83 1o8dA1 ASP 129 HA -0.07 -0.01 0.23 -0.75 4.63 4.02 1o8dA1 ASP 129 HB2 -0.14 -0.01 -0.36 -0.04 2.71 2.15 1o8dA1 ASP 129 HB3 -0.33 0.06 0.19 -0.04 2.70 2.58 1o8dA1 GLY 130 H 0.05 0.26 -0.20 -0.55 8.43 8.00 1o8dA1 GLY 130 HA2 0.27 0.09 0.35 -0.51 4.01 4.21 1o8dA1 GLY 130 HA3 0.19 0.16 0.14 -0.51 4.01 3.99 1o8dA1 ASP 131 H 0.00 0.44 -0.18 -0.55 8.40 8.12 1o8dA1 ASP 131 HA 0.12 0.07 0.32 -0.75 4.63 4.39 1o8dA1 ASP 131 HB2 0.08 0.00 -0.19 -0.04 2.71 2.56 1o8dA1 ASP 131 HB3 0.13 0.10 -0.27 -0.04 2.70 2.62 1o8dA1 MET 132 H 0.09 0.66 0.25 -0.55 8.47 8.92 1o8dA1 MET 132 HA 0.03 0.03 0.46 -0.75 4.52 4.30 1o8dA1 MET 132 HB2 -0.01 0.19 0.33 -0.04 2.15 2.62 1o8dA1 MET 132 HB3 -0.07 -0.06 0.07 -0.04 2.03 1.93 1o8dA1 MET 132 HG2 -0.08 -0.04 -0.09 -0.04 2.63 2.38 1o8dA1 MET 132 HG3 -0.04 0.17 0.01 -0.04 2.56 2.65 1o8dA1 MET 132 HE3 -0.21 -0.02 -0.25 -0.04 2.10 1.58 1o8dA1 ILE 133 H 0.10 0.35 0.05 -0.55 8.25 8.21 1o8dA1 ILE 133 HA 0.14 0.27 0.78 -0.75 4.18 4.62 1o8dA1 ILE 133 HB 0.05 0.07 0.20 -0.04 1.89 2.18 1o8dA1 ILE 133 HG12 -0.00 0.15 0.05 -0.04 1.49 1.65 1o8dA1 ILE 133 HG13 -0.01 -0.03 -0.29 -0.04 1.21 0.84 1o8dA1 ILE 133 HG23 0.07 -0.01 -0.07 -0.04 0.93 0.87 1o8dA1 ILE 133 HD13 -0.02 -0.03 -0.04 -0.04 0.88 0.75 1o8dA1 ARG 134 H 0.26 0.57 0.29 -0.55 8.46 9.02 1o8dA1 ARG 134 HA 0.10 0.23 0.78 -0.75 4.34 4.69 1o8dA1 ARG 134 HB2 0.06 -0.01 -0.11 -0.04 1.90 1.80 1o8dA1 ARG 134 HB3 0.19 -0.06 0.07 -0.04 1.80 1.96 1o8dA1 ARG 134 HG2 0.03 -0.00 -0.30 -0.04 1.67 1.36 1o8dA1 ARG 134 HG3 0.02 0.01 -0.09 -0.04 1.67 1.57 1o8dA1 ARG 134 HD2 -0.09 -0.04 -0.14 -0.04 3.22 2.91 1o8dA1 ARG 134 HD3 -0.16 -0.01 -0.09 -0.04 3.22 2.93 1o8dA1 VAL 135 H 0.08 0.76 0.25 -0.55 8.24 8.77 1o8dA1 VAL 135 HA 0.09 0.14 0.91 -0.75 4.13 4.52 1o8dA1 VAL 135 HB 0.07 -0.05 0.19 -0.04 2.12 2.29 1o8dA1 VAL 135 HG13 0.07 -0.03 -0.08 -0.04 0.97 0.88 1o8dA1 VAL 135 HG23 0.08 0.02 -0.21 -0.04 0.95 0.79 1o8dA1 ASP 136 H 0.07 0.67 0.17 -0.55 8.40 8.76 1o8dA1 ASP 136 HA 0.04 0.19 0.93 -0.75 4.63 5.03 1o8dA1 ASP 136 HB2 0.03 -0.01 -0.22 -0.04 2.71 2.46 1o8dA1 ASP 136 HB3 0.04 0.11 0.12 -0.04 2.70 2.93 1o8dA1 ASP 137 H 0.03 0.41 0.15 -0.55 8.40 8.44 1o8dA1 ASP 137 HA 0.03 -0.18 0.16 -0.75 4.63 3.88 1o8dA1 ASP 137 HB2 0.03 0.04 -0.10 -0.04 2.71 2.64 1o8dA1 ASP 137 HB3 0.03 0.09 0.28 -0.04 2.70 3.06 1o8dA1 SER 138 H 0.04 0.05 -0.56 -0.55 8.46 7.45 1o8dA1 SER 138 HA 0.05 0.47 1.06 -0.75 4.49 5.31 1o8dA1 SER 138 HB2 0.06 -0.11 -0.12 -0.04 3.95 3.74 1o8dA1 SER 138 HB3 0.07 0.10 -0.25 -0.04 3.93 3.80 1o8dA1 PRO 139 HA 0.04 -0.03 0.62 -0.51 4.44 4.56 1o8dA1 PRO 139 HB2 0.04 0.05 0.09 -0.04 2.28 2.41 1o8dA1 PRO 139 HB3 0.03 -0.10 0.18 -0.04 2.02 2.09 1o8dA1 PRO 139 HG2 0.04 0.04 0.12 -0.04 2.03 2.19 1o8dA1 PRO 139 HG3 0.03 0.04 0.10 -0.04 2.03 2.16 1o8dA1 PRO 139 HD2 0.04 0.37 0.31 -0.04 3.68 4.36 1o8dA1 PRO 139 HD3 0.03 0.26 0.04 -0.04 3.65 3.93 1o8dA1 ASN 140 H 0.05 0.18 0.30 -0.55 8.53 8.51 1o8dA1 ASN 140 HA 0.05 -0.04 0.36 -0.75 4.76 4.37 1o8dA1 ASN 140 HB2 0.05 0.07 -0.10 -0.04 2.88 2.86 1o8dA1 ASN 140 HB3 0.05 -0.01 0.23 -0.04 2.79 3.02 1o8dA1 ASN 140 HD21 0.03 0.02 0.06 -0.04 7.03 7.11 1o8dA1 ASN 140 HD22 0.04 0.01 0.01 -0.04 7.74 7.75 1o8dA1 VAL 141 H 0.08 0.32 0.13 -0.55 8.24 8.22 1o8dA1 VAL 141 HA 0.13 0.26 1.00 -0.75 4.13 4.77 1o8dA1 VAL 141 HB 0.09 -0.02 0.05 -0.04 2.12 2.19 1o8dA1 VAL 141 HG13 0.10 -0.00 -0.20 -0.04 0.97 0.83 1o8dA1 VAL 141 HG23 0.08 -0.01 -0.34 -0.04 0.95 0.65 1o8dA1 TRP 142 H 0.26 0.69 0.33 -0.55 7.97 8.69 1o8dA1 TRP 142 HA -0.00 0.21 1.09 -0.75 4.62 5.16 1o8dA1 TRP 142 HB2 0.02 -0.04 -0.16 -0.04 3.23 3.01 1o8dA1 TRP 142 HB3 0.03 -0.04 0.15 -0.04 3.23 3.33 1o8dA1 TRP 142 HD1 -0.02 0.17 -0.03 -0.04 7.22 7.30 1o8dA1 TRP 142 HE1 0.00 0.02 -0.12 -0.04 10.20 10.06 1o8dA1 TRP 142 HE3 0.04 -0.03 -0.13 -0.04 7.59 7.43 1o8dA1 TRP 142 HZ2 0.14 0.02 -0.06 -0.04 7.44 7.50 1o8dA1 TRP 142 HZ3 0.04 0.04 -0.09 -0.04 7.13 7.08 1o8dA1 TRP 142 HH2 0.07 0.03 -0.05 -0.04 7.19 7.20 1o8dA1 VAL 143 H 0.18 0.68 0.32 -0.55 8.24 8.87 1o8dA1 VAL 143 HA -0.09 0.13 0.92 -0.75 4.13 4.34 1o8dA1 VAL 143 HB 0.02 -0.03 0.28 -0.04 2.12 2.34 1o8dA1 VAL 143 HG13 -0.02 -0.00 -0.08 -0.04 0.97 0.82 1o8dA1 VAL 143 HG23 0.05 -0.01 -0.11 -0.04 0.95 0.84 1o8dA1 ASP 144 H -0.35 0.64 0.28 -0.55 8.40 8.43 1o8dA1 ASP 144 HA -0.23 0.44 1.13 -0.75 4.63 5.22 1o8dA1 ASP 144 HB2 -1.39 -0.04 -0.25 -0.04 2.71 0.98 1o8dA1 ASP 144 HB3 -1.23 -0.01 -0.04 -0.04 2.70 1.38 1o8dA1 HIS 145 H -0.19 0.45 0.23 -0.55 8.41 8.35 1o8dA1 HIS 145 HA 0.02 0.42 0.55 -0.75 4.63 4.87 1o8dA1 HIS 145 HB2 -0.17 -0.04 -0.07 -0.04 3.26 2.94 1o8dA1 HIS 145 HB3 -0.08 -0.03 0.38 -0.04 3.20 3.42 1o8dA1 HIS 145 HD2 -0.04 0.16 0.14 -0.04 6.97 7.18 1o8dA1 HIS 145 HE1 -0.67 0.00 -0.22 -0.04 7.75 6.82 1o8dA1 ASN 146 H -0.02 0.12 -0.03 -0.55 8.53 8.05 1o8dA1 ASN 146 HA 0.01 0.12 0.78 -0.75 4.76 4.92 1o8dA1 ASN 146 HB2 -0.04 -0.05 -0.11 -0.04 2.88 2.64 1o8dA1 ASN 146 HB3 -0.03 0.17 0.03 -0.04 2.79 2.93 1o8dA1 ASN 146 HD21 -0.11 0.34 -0.08 -0.04 7.03 7.14 1o8dA1 ASN 146 HD22 -0.08 -0.06 -0.30 -0.04 7.74 7.26 1o8dA1 GLU 147 H 0.03 0.62 0.30 -0.55 8.60 9.01 1o8dA1 GLU 147 HA 0.04 0.28 1.04 -0.75 4.29 4.89 1o8dA1 GLU 147 HB2 0.09 -0.10 0.10 -0.04 2.09 2.15 1o8dA1 GLU 147 HB3 0.06 -0.08 0.25 -0.04 1.99 2.17 1o8dA1 GLU 147 HG2 -0.16 -0.01 -0.18 -0.04 2.34 1.96 1o8dA1 GLU 147 HG3 -0.10 0.13 0.08 -0.04 2.34 2.41 1o8dA1 LEU 148 H -0.06 0.55 0.28 -0.55 8.37 8.59 1o8dA1 LEU 148 HA -0.03 0.38 1.07 -0.75 4.35 5.02 1o8dA1 LEU 148 HB2 -0.08 -0.07 0.12 -0.04 1.64 1.57 1o8dA1 LEU 148 HB3 -0.09 0.02 0.06 -0.04 1.64 1.59 1o8dA1 LEU 148 HG -0.04 -0.12 -0.37 -0.04 1.64 1.08 1o8dA1 LEU 148 HD13 -0.02 0.01 -0.14 -0.04 0.93 0.73 1o8dA1 LEU 148 HD23 -0.05 0.03 -0.10 -0.04 0.89 0.72 1o8dA1 PHE 149 H -0.42 0.51 0.43 -0.55 8.34 8.31 1o8dA1 PHE 149 HA -0.53 0.22 0.90 -0.75 4.62 4.46 1o8dA1 PHE 149 HB2 -0.92 0.11 0.11 -0.04 3.15 2.41 1o8dA1 PHE 149 HB3 -1.46 -0.04 -0.24 -0.04 3.06 1.27 1o8dA1 PHE 149 HD2 -0.22 0.01 -0.24 -0.04 7.28 6.79 1o8dA1 PHE 149 HE2 0.07 -0.03 -0.23 -0.04 7.38 7.15 1o8dA1 PHE 149 HZ 0.03 -0.04 -0.15 -0.04 7.32 7.11 1o8dA1 ALA 150 H -0.46 0.49 0.22 -0.55 8.40 8.11 1o8dA1 ALA 150 HA -1.92 -0.06 0.60 -0.75 4.34 2.21 1o8dA1 ALA 150 HB3 -1.19 0.03 0.15 -0.04 1.41 0.36 1o8dA1 ALA 151 H -0.56 0.16 0.25 -0.55 8.40 7.71 1o8dA1 ALA 151 HA -0.01 0.15 0.96 -0.75 4.34 4.68 1o8dA1 ALA 151 HB3 0.27 0.01 0.04 -0.04 1.41 1.68 1o8dA1 ASN 152 H 0.05 0.19 0.02 -0.55 8.53 8.25 1o8dA1 ASN 152 HA 0.05 -0.00 0.28 -0.75 4.76 4.33 1o8dA1 ASN 152 HB2 0.03 0.12 -0.04 -0.04 2.88 2.94 1o8dA1 ASN 152 HB3 0.06 0.01 0.13 -0.04 2.79 2.94 1o8dA1 ASN 152 HD21 0.03 -0.02 -0.33 -0.04 7.03 6.66 1o8dA1 ASN 152 HD22 0.04 0.02 -0.24 -0.04 7.74 7.52 1o8dA1 HIS 153 H 0.20 0.56 -0.02 -0.55 8.41 8.60 1o8dA1 HIS 153 HA 0.05 0.11 0.60 -0.75 4.63 4.63 1o8dA1 HIS 153 HB2 0.08 0.11 -0.37 -0.04 3.26 3.03 1o8dA1 HIS 153 HB3 0.13 -0.03 -0.27 -0.04 3.20 2.99 1o8dA1 HIS 153 HD2 0.04 0.04 -0.02 -0.04 6.97 6.99 1o8dA1 HIS 153 HE1 0.04 -0.09 -0.18 -0.04 7.75 7.48 1o8dA1 GLU 154 H -0.60 0.25 0.06 -0.55 8.60 7.76 1o8dA1 GLU 154 HA -0.13 0.09 0.94 -0.75 4.29 4.45 1o8dA1 GLU 154 HB2 -0.13 0.01 -0.08 -0.04 2.09 1.85 1o8dA1 GLU 154 HB3 -0.20 0.01 0.08 -0.04 1.99 1.83 1o8dA1 GLU 154 HG2 -0.13 0.19 -0.13 -0.04 2.34 2.23 1o8dA1 GLU 154 HG3 -0.17 0.18 -0.21 -0.04 2.34 2.09 1o8dA1 CYS 155 H -0.07 0.09 0.04 -0.55 8.50 8.02 1o8dA1 CYS 155 HA 0.09 0.09 0.55 -0.75 4.58 4.56 1o8dA1 CYS 155 HB2 -0.00 -0.03 0.02 -0.04 2.97 2.92 1o8dA1 CYS 155 HB3 0.12 0.10 0.06 -0.04 2.97 3.20 1o8dA1 ASP 156 H 0.04 0.10 0.14 -0.55 8.40 8.13 1o8dA1 ASP 156 HA -0.07 0.07 0.45 -0.75 4.63 4.34 1o8dA1 ASP 156 HB2 0.03 0.01 0.08 -0.04 2.71 2.79 1o8dA1 ASP 156 HB3 -0.01 0.01 0.05 -0.04 2.70 2.71 1o8dA1 GLY 157 H -0.09 0.12 0.16 -0.55 8.43 8.07 1o8dA1 GLY 157 HA2 -0.10 0.02 0.31 -0.51 4.01 3.73 1o8dA1 GLY 157 HA3 -0.04 0.06 0.30 -0.51 4.01 3.83 1o8dA1 THR 158 H -0.33 0.10 -0.16 -0.55 8.28 7.34 1o8dA1 THR 158 HA -1.52 0.24 0.63 -0.75 4.39 2.99 1o8dA1 THR 158 HB -0.93 0.04 -0.07 -0.04 4.32 3.32 1o8dA1 THR 158 HG23 -0.99 0.03 -0.21 -0.04 1.22 0.01 1o8dA1 PRO 159 HA -0.18 0.04 0.47 -0.51 4.44 4.26 1o8dA1 PRO 159 HB2 -0.14 0.04 0.09 -0.04 2.28 2.23 1o8dA1 PRO 159 HB3 -0.08 0.07 0.08 -0.04 2.02 2.04 1o8dA1 PRO 159 HG2 0.01 0.10 0.08 -0.04 2.03 2.17 1o8dA1 PRO 159 HG3 -0.08 0.07 0.07 -0.04 2.03 2.05 1o8dA1 PRO 159 HD2 -0.83 0.07 0.14 -0.04 3.68 3.01 1o8dA1 PRO 159 HD3 -1.54 0.22 0.17 -0.04 3.65 2.46 1o8dA1 ASP 160 H -0.12 0.16 0.17 -0.55 8.40 8.07 1o8dA1 ASP 160 HA -0.09 0.03 0.29 -0.75 4.63 4.11 1o8dA1 ASP 160 HB2 -0.10 0.19 -0.09 -0.04 2.71 2.66 1o8dA1 ASP 160 HB3 -0.08 0.02 0.11 -0.04 2.70 2.70 1o8dA1 ASN 161 H -0.19 0.51 -0.54 -0.55 8.53 7.76 1o8dA1 ASN 161 HA -0.20 -0.06 0.19 -0.75 4.76 3.93 1o8dA1 ASN 161 HB2 -0.10 0.10 -0.15 -0.04 2.88 2.69 1o8dA1 ASN 161 HB3 -0.12 0.01 0.18 -0.04 2.79 2.82 1o8dA1 ASN 161 HD21 -0.09 -0.01 -0.02 -0.04 7.03 6.87 1o8dA1 ASN 161 HD22 -0.09 -0.02 -0.18 -0.04 7.74 7.41 1o8dA1 ASP 162 H -0.19 0.07 -0.30 -0.55 8.40 7.43 1o8dA1 ASP 162 HA -0.10 0.09 0.62 -0.75 4.63 4.48 1o8dA1 ASP 162 HB2 -0.10 0.28 -0.47 -0.04 2.71 2.38 1o8dA1 ASP 162 HB3 -0.09 0.00 -0.15 -0.04 2.70 2.43 1o8dA1 THR 163 H -0.24 -0.06 -0.04 -0.55 8.28 7.39 1o8dA1 THR 163 HA -0.06 0.40 0.84 -0.75 4.39 4.81 1o8dA1 THR 163 HB -0.04 -0.05 -0.35 -0.04 4.32 3.84 1o8dA1 THR 163 HG23 -0.08 0.03 -0.18 -0.04 1.22 0.96 1o8dA1 THR 164 H -0.15 0.12 -0.16 -0.55 8.28 7.54 1o8dA1 THR 164 HA -0.15 -0.02 0.41 -0.75 4.39 3.87 1o8dA1 THR 164 HB -0.04 0.15 0.20 -0.04 4.32 4.59 1o8dA1 THR 164 HG23 -0.19 0.02 -0.06 -0.04 1.22 0.95 1o8dA1 PHE 165 H 0.03 0.26 -0.13 -0.55 8.34 7.95 1o8dA1 PHE 165 HA 0.06 0.14 0.59 -0.75 4.62 4.65 1o8dA1 PHE 165 HB2 -0.01 -0.10 0.06 -0.04 3.15 3.06 1o8dA1 PHE 165 HB3 -0.03 0.12 0.06 -0.04 3.06 3.17 1o8dA1 PHE 165 HD2 0.03 0.10 0.07 -0.04 7.28 7.44 1o8dA1 PHE 165 HE2 0.12 0.03 -0.08 -0.04 7.38 7.41 1o8dA1 PHE 165 HZ 0.28 0.02 0.03 -0.04 7.32 7.61 1o8dA1 GLU 166 H 0.20 0.21 -0.04 -0.55 8.60 8.43 1o8dA1 GLU 166 HA 0.06 0.20 0.77 -0.75 4.29 4.57 1o8dA1 GLU 166 HB2 0.09 0.05 -0.26 -0.04 2.09 1.93 1o8dA1 GLU 166 HB3 0.06 -0.12 -0.22 -0.04 1.99 1.67 1o8dA1 GLU 166 HG2 0.03 0.28 0.03 -0.04 2.34 2.63 1o8dA1 GLU 166 HG3 -0.01 -0.15 -0.11 -0.04 2.34 2.04 1o8dA1 SER 167 H 0.04 0.02 0.00 -0.55 8.46 7.98 1o8dA1 SER 167 HA 0.03 0.35 0.59 -0.75 4.49 4.71 1o8dA1 SER 167 HB2 0.04 -0.10 -0.05 -0.04 3.95 3.79 1o8dA1 SER 167 HB3 0.04 0.12 -0.20 -0.04 3.93 3.85 1o8dA1 ALA 168 H 0.03 0.47 0.29 -0.55 8.40 8.64 1o8dA1 ALA 168 HA -0.02 0.04 0.71 -0.75 4.34 4.32 1o8dA1 ALA 168 HB3 -0.00 0.02 0.09 -0.04 1.41 1.48 1o8dA1 VAL 169 H 0.07 0.61 0.20 -0.55 8.24 8.58 1o8dA1 VAL 169 HA 0.08 0.28 0.86 -0.75 4.13 4.60 1o8dA1 VAL 169 HB 0.15 -0.01 0.09 -0.04 2.12 2.31 1o8dA1 VAL 169 HG13 0.09 -0.01 -0.16 -0.04 0.97 0.86 1o8dA1 VAL 169 HG23 0.06 -0.01 -0.26 -0.04 0.95 0.70 1o8dA1 ASP 170 H 0.08 0.45 0.15 -0.55 8.40 8.53 1o8dA1 ASP 170 HA 0.08 -0.05 0.75 -0.75 4.63 4.65 1o8dA1 ASP 170 HB2 0.04 0.07 0.16 -0.04 2.71 2.93 1o8dA1 ASP 170 HB3 0.03 0.01 -0.07 -0.04 2.70 2.63 1o8dA1 ILE 171 H 0.08 0.42 0.12 -0.55 8.25 8.33 1o8dA1 ILE 171 HA 0.07 0.27 0.99 -0.75 4.18 4.76 1o8dA1 ILE 171 HB 0.11 0.09 0.15 -0.04 1.89 2.20 1o8dA1 ILE 171 HG12 0.08 -0.03 -0.12 -0.04 1.49 1.38 1o8dA1 ILE 171 HG13 0.11 -0.00 -0.64 -0.04 1.21 0.63 1o8dA1 ILE 171 HG23 0.06 -0.02 -0.14 -0.04 0.93 0.80 1o8dA1 ILE 171 HD13 0.10 -0.00 -0.12 -0.04 0.88 0.82 1o8dA1 LYS 172 H 0.05 0.72 0.38 -0.55 8.42 9.01 1o8dA1 LYS 172 HA 0.04 0.13 0.70 -0.75 4.32 4.43 1o8dA1 LYS 172 HB2 0.02 -0.14 0.16 -0.04 1.87 1.87 1o8dA1 LYS 172 HB3 0.03 0.07 -0.17 -0.04 1.79 1.68 1o8dA1 LYS 172 HG2 0.02 0.04 -0.26 -0.04 1.46 1.23 1o8dA1 LYS 172 HG3 0.02 -0.06 -0.13 -0.04 1.46 1.24 1o8dA1 LYS 172 HD2 0.00 -0.03 -0.07 -0.04 1.69 1.56 1o8dA1 LYS 172 HD3 0.00 0.02 -0.10 -0.04 1.68 1.55 1o8dA1 LYS 172 HE2 -0.03 0.02 -0.15 -0.04 2.99 2.79 1o8dA1 LYS 172 HE3 -0.02 -0.01 -0.14 -0.04 2.99 2.78 1o8dA1 GLY 173 H 0.02 0.09 0.17 -0.55 8.43 8.16 1o8dA1 GLY 173 HA2 0.02 0.11 0.33 -0.51 4.01 3.96 1o8dA1 GLY 173 HA3 0.02 -0.02 0.48 -0.51 4.01 3.98 1o8dA1 ALA 174 H 0.02 0.15 0.15 -0.55 8.40 8.17 1o8dA1 ALA 174 HA 0.02 0.20 0.45 -0.75 4.34 4.25 1o8dA1 ALA 174 HB3 0.02 0.03 0.15 -0.04 1.41 1.57 1o8dA1 SER 175 H 0.03 0.53 -0.79 -0.55 8.46 7.69 1o8dA1 SER 175 HA 0.04 0.07 -0.07 -0.75 4.49 3.77 1o8dA1 SER 175 HB2 0.04 0.04 -0.05 -0.04 3.95 3.94 1o8dA1 SER 175 HB3 0.05 0.15 -0.05 -0.04 3.93 4.03 1o8dA1 ASN 176 H 0.02 0.46 -0.44 -0.55 8.53 8.03 1o8dA1 ASN 176 HA -0.00 -0.03 0.27 -0.75 4.76 4.25 1o8dA1 ASN 176 HB2 0.02 0.02 0.09 -0.04 2.88 2.96 1o8dA1 ASN 176 HB3 -0.00 0.01 0.02 -0.04 2.79 2.79 1o8dA1 ASN 176 HD21 0.01 -0.01 0.02 -0.04 7.03 7.01 1o8dA1 ASN 176 HD22 0.01 0.02 0.03 -0.04 7.74 7.76 1o8dA1 THR 177 H 0.03 0.05 -0.07 -0.55 8.28 7.74 1o8dA1 THR 177 HA 0.03 0.43 1.03 -0.75 4.39 5.12 1o8dA1 THR 177 HB 0.09 0.08 -0.35 -0.04 4.32 4.09 1o8dA1 THR 177 HG23 0.06 0.01 -0.11 -0.04 1.22 1.14 1o8dA1 VAL 178 H 0.07 0.56 0.34 -0.55 8.24 8.67 1o8dA1 VAL 178 HA 0.06 0.19 0.89 -0.75 4.13 4.52 1o8dA1 VAL 178 HB 0.00 -0.03 0.00 -0.04 2.12 2.06 1o8dA1 VAL 178 HG13 0.03 0.01 -0.13 -0.04 0.97 0.85 1o8dA1 VAL 178 HG23 0.05 0.02 -0.29 -0.04 0.95 0.69 1o8dA1 THR 179 H 0.11 0.63 0.36 -0.55 8.28 8.83 1o8dA1 THR 179 HA -0.01 0.19 1.12 -0.75 4.39 4.93 1o8dA1 THR 179 HB 0.03 0.01 0.14 -0.04 4.32 4.46 1o8dA1 THR 179 HG23 0.10 0.07 -0.20 -0.04 1.22 1.14 1o8dA1 VAL 180 H -0.13 0.81 0.38 -0.55 8.24 8.74 1o8dA1 VAL 180 HA 0.02 0.23 1.01 -0.75 4.13 4.65 1o8dA1 VAL 180 HB -0.18 -0.02 0.25 -0.04 2.12 2.13 1o8dA1 VAL 180 HG13 0.12 -0.01 -0.05 -0.04 0.97 0.98 1o8dA1 VAL 180 HG23 -0.07 -0.01 -0.15 -0.04 0.95 0.68 1o8dA1 SER 181 H -0.04 0.70 0.32 -0.55 8.46 8.90 1o8dA1 SER 181 HA -0.30 0.20 1.00 -0.75 4.49 4.63 1o8dA1 SER 181 HB2 -0.60 0.06 0.09 -0.04 3.95 3.46 1o8dA1 SER 181 HB3 -0.92 -0.04 -0.11 -0.04 3.93 2.81 1o8dA1 TYR 182 H -0.47 0.44 0.16 -0.55 8.29 7.87 1o8dA1 TYR 182 HA -0.17 0.42 0.40 -0.75 4.56 4.45 1o8dA1 TYR 182 HB2 -0.79 -0.09 -0.09 -0.04 3.06 2.06 1o8dA1 TYR 182 HB3 -1.11 0.08 0.38 -0.04 2.98 2.29 1o8dA1 TYR 182 HD2 -0.08 -0.01 -0.15 -0.04 7.15 6.87 1o8dA1 TYR 182 HE2 -0.00 -0.05 0.02 -0.04 6.85 6.77 1o8dA1 ASN 183 H -0.14 0.04 -0.27 -0.55 8.53 7.62 1o8dA1 ASN 183 HA -0.02 0.18 0.92 -0.75 4.76 5.09 1o8dA1 ASN 183 HB2 -0.12 -0.06 -0.06 -0.04 2.88 2.59 1o8dA1 ASN 183 HB3 -0.06 0.06 -0.09 -0.04 2.79 2.65 1o8dA1 ASN 183 HD21 -0.06 0.32 0.01 -0.04 7.03 7.26 1o8dA1 ASN 183 HD22 -0.06 -0.09 -0.21 -0.04 7.74 7.34 1o8dA1 TYR 184 H 0.10 0.67 0.39 -0.55 8.29 8.90 1o8dA1 TYR 184 HA -0.09 0.22 0.91 -0.75 4.56 4.85 1o8dA1 TYR 184 HB2 0.03 0.10 -0.16 -0.04 3.06 2.99 1o8dA1 TYR 184 HB3 0.00 -0.12 0.26 -0.04 2.98 3.08 1o8dA1 TYR 184 HD2 -0.23 0.08 0.02 -0.04 7.15 6.98 1o8dA1 TYR 184 HE2 -0.63 -0.02 -0.11 -0.04 6.85 6.05 1o8dA1 ILE 185 H -0.12 0.68 0.20 -0.55 8.25 8.45 1o8dA1 ILE 185 HA -0.18 0.35 1.07 -0.75 4.18 4.67 1o8dA1 ILE 185 HB -0.15 -0.04 0.10 -0.04 1.89 1.76 1o8dA1 ILE 185 HG12 -0.09 0.03 -0.14 -0.04 1.49 1.25 1o8dA1 ILE 185 HG13 -0.18 -0.09 -0.41 -0.04 1.21 0.49 1o8dA1 ILE 185 HG23 -0.01 -0.01 -0.11 -0.04 0.93 0.77 1o8dA1 ILE 185 HD13 -0.09 -0.01 -0.13 -0.04 0.88 0.61 1o8dA1 HIS 186 H -0.42 0.50 0.29 -0.55 8.41 8.24 1o8dA1 HIS 186 HA -0.14 0.25 0.90 -0.75 4.63 4.89 1o8dA1 HIS 186 HB2 -0.20 0.02 0.08 -0.04 3.26 3.13 1o8dA1 HIS 186 HB3 -0.46 0.02 -0.15 -0.04 3.20 2.56 1o8dA1 HIS 186 HD2 -1.60 0.02 -0.31 -0.04 6.97 5.04 1o8dA1 HIS 186 HE1 -0.46 -0.02 -0.08 -0.04 7.75 7.14 1o8dA1 GLY 187 H 0.02 0.58 0.36 -0.55 8.43 8.84 1o8dA1 GLY 187 HA2 -0.00 0.02 0.43 -0.51 4.01 3.95 1o8dA1 GLY 187 HA3 -0.06 0.14 0.41 -0.51 4.01 3.99 1o8dA1 VAL 188 H -0.03 0.32 -0.02 -0.55 8.24 7.95 1o8dA1 VAL 188 HA -0.11 0.20 0.80 -0.75 4.13 4.27 1o8dA1 VAL 188 HB -0.02 -0.03 -0.16 -0.04 2.12 1.87 1o8dA1 VAL 188 HG13 -0.03 -0.03 -0.36 -0.04 0.97 0.51 1o8dA1 VAL 188 HG23 -0.17 0.04 -0.41 -0.04 0.95 0.36 1o8dA1 LYS 189 H 0.02 0.26 0.03 -0.55 8.42 8.18 1o8dA1 LYS 189 HA 0.02 -0.04 0.58 -0.75 4.32 4.13 1o8dA1 LYS 189 HB2 0.05 -0.00 0.02 -0.04 1.87 1.90 1o8dA1 LYS 189 HB3 0.05 0.09 0.09 -0.04 1.79 1.97 1o8dA1 LYS 189 HG2 0.00 0.02 -0.24 -0.04 1.46 1.20 1o8dA1 LYS 189 HG3 0.01 -0.04 -0.05 -0.04 1.46 1.33 1o8dA1 LYS 189 HD2 -0.02 -0.04 -0.20 -0.04 1.69 1.38 1o8dA1 LYS 189 HD3 -0.01 0.04 -0.09 -0.04 1.68 1.59 1o8dA1 LYS 189 HE2 -0.03 0.01 -0.08 -0.04 2.99 2.84 1o8dA1 LYS 189 HE3 -0.03 -0.02 -0.08 -0.04 2.99 2.81 1o8dA1 LYS 190 H 0.03 0.23 -0.13 -0.55 8.42 7.99 1o8dA1 LYS 190 HA 0.02 0.19 0.78 -0.75 4.32 4.55 1o8dA1 LYS 190 HB2 0.02 0.03 -0.03 -0.04 1.87 1.86 1o8dA1 LYS 190 HB3 0.02 -0.03 -0.12 -0.04 1.79 1.62 1o8dA1 LYS 190 HG2 -0.00 0.00 -0.12 -0.04 1.46 1.31 1o8dA1 LYS 190 HG3 0.01 -0.03 -0.42 -0.04 1.46 0.98 1o8dA1 LYS 190 HD2 -0.02 0.04 -0.03 -0.04 1.69 1.64 1o8dA1 LYS 190 HD3 0.02 0.00 -0.03 -0.04 1.68 1.62 1o8dA1 LYS 190 HE2 0.01 -0.13 -0.07 -0.04 2.99 2.76 1o8dA1 LYS 190 HE3 -0.01 -0.05 -0.04 -0.04 2.99 2.85 1o8dA1 VAL 191 H 0.03 0.70 0.13 -0.55 8.24 8.55 1o8dA1 VAL 191 HA 0.04 -0.07 0.38 -0.75 4.13 3.73 1o8dA1 VAL 191 HB 0.06 0.39 0.09 -0.04 2.12 2.62 1o8dA1 VAL 191 HG13 0.20 -0.02 -0.13 -0.04 0.97 0.97 1o8dA1 VAL 191 HG23 0.09 -0.01 -0.13 -0.04 0.95 0.85 1o8dA1 GLY 192 H 0.05 0.33 0.10 -0.55 8.43 8.36 1o8dA1 GLY 192 HA2 0.07 -0.12 0.25 -0.51 4.01 3.70 1o8dA1 GLY 192 HA3 0.11 0.28 0.30 -0.51 4.01 4.19 1o8dA1 LEU 193 H 0.07 0.00 0.15 -0.55 8.37 8.04 1o8dA1 LEU 193 HA 0.06 0.10 0.68 -0.75 4.35 4.44 1o8dA1 LEU 193 HB2 0.05 -0.15 -0.01 -0.04 1.64 1.50 1o8dA1 LEU 193 HB3 0.05 0.26 0.00 -0.04 1.64 1.91 1o8dA1 LEU 193 HG 0.03 -0.11 -0.02 -0.04 1.64 1.50 1o8dA1 LEU 193 HD13 0.02 0.01 -0.04 -0.04 0.93 0.88 1o8dA1 LEU 193 HD23 0.03 0.03 -0.03 -0.04 0.89 0.89 1o8dA1 ASP 194 H 0.08 0.43 0.06 -0.55 8.40 8.41 1o8dA1 ASP 194 HA 0.11 0.07 0.63 -0.75 4.63 4.69 1o8dA1 ASP 194 HB2 0.19 -0.01 -0.09 -0.04 2.71 2.75 1o8dA1 ASP 194 HB3 0.12 0.10 0.26 -0.04 2.70 3.13 1o8dA1 GLY 195 H 0.06 0.60 0.20 -0.55 8.43 8.74 1o8dA1 GLY 195 HA2 0.04 -0.19 0.54 -0.51 4.01 3.89 1o8dA1 GLY 195 HA3 0.04 0.44 0.96 -0.51 4.01 4.94 1o8dA1 SER 196 H 0.02 0.01 0.24 -0.55 8.46 8.19 1o8dA1 SER 196 HA 0.02 0.16 0.59 -0.75 4.49 4.51 1o8dA1 SER 196 HB2 -0.00 0.05 0.09 -0.04 3.95 4.05 1o8dA1 SER 196 HB3 0.01 -0.02 0.07 -0.04 3.93 3.94 1o8dA1 SER 197 H 0.02 0.19 -0.08 -0.55 8.46 8.04 1o8dA1 SER 197 HA 0.01 0.22 0.46 -0.75 4.49 4.43 1o8dA1 SER 197 HB2 0.00 -0.05 0.16 -0.04 3.95 4.02 1o8dA1 SER 197 HB3 0.00 0.19 -0.14 -0.04 3.93 3.95 1o8dA1 SER 198 H 0.01 0.19 0.11 -0.55 8.46 8.23 1o8dA1 SER 198 HA 0.02 0.14 0.32 -0.75 4.49 4.21 1o8dA1 SER 198 HB2 0.00 -0.03 0.06 -0.04 3.95 3.95 1o8dA1 SER 198 HB3 0.00 0.05 0.03 -0.04 3.93 3.96 1o8dA1 SER 199 H 0.01 -0.02 -0.31 -0.55 8.46 7.59 1o8dA1 SER 199 HA 0.00 0.22 0.69 -0.75 4.49 4.65 1o8dA1 SER 199 HB2 0.00 0.04 0.05 -0.04 3.95 4.00 1o8dA1 SER 199 HB3 -0.00 0.03 0.02 -0.04 3.93 3.93 1o8dA1 ASP 200 H 0.01 0.12 -0.38 -0.55 8.40 7.60 1o8dA1 ASP 200 HA 0.01 0.14 0.59 -0.75 4.63 4.61 1o8dA1 ASP 200 HB2 0.01 -0.00 0.10 -0.04 2.71 2.77 1o8dA1 ASP 200 HB3 0.02 -0.16 0.30 -0.04 2.70 2.82 1o8dA1 THR 201 H 0.01 0.35 -0.08 -0.55 8.28 8.01 1o8dA1 THR 201 HA 0.03 0.43 0.78 -0.75 4.39 4.87 1o8dA1 THR 201 HB 0.02 -0.05 -0.07 -0.04 4.32 4.18 1o8dA1 THR 201 HG23 0.02 -0.02 -0.26 -0.04 1.22 0.91 1o8dA1 GLY 202 H 0.03 0.49 0.16 -0.55 8.43 8.56 1o8dA1 GLY 202 HA2 -0.00 -0.08 0.32 -0.51 4.01 3.73 1o8dA1 GLY 202 HA3 0.00 0.10 0.91 -0.51 4.01 4.51 1o8dA1 ARG 203 H -0.01 0.02 0.08 -0.55 8.46 8.00 1o8dA1 ARG 203 HA -0.02 -0.00 0.37 -0.75 4.34 3.92 1o8dA1 ARG 203 HB2 0.03 0.31 0.02 -0.04 1.90 2.21 1o8dA1 ARG 203 HB3 0.02 0.04 -0.07 -0.04 1.80 1.75 1o8dA1 ARG 203 HG2 0.02 -0.07 -0.59 -0.04 1.67 0.98 1o8dA1 ARG 203 HG3 0.02 -0.10 -0.50 -0.04 1.67 1.05 1o8dA1 ARG 203 HD2 0.05 0.03 -0.26 -0.04 3.22 2.99 1o8dA1 ARG 203 HD3 0.04 -0.01 -0.35 -0.04 3.22 2.85 1o8dA1 ASN 204 H -0.08 0.60 0.24 -0.55 8.53 8.74 1o8dA1 ASN 204 HA -0.26 0.20 0.99 -0.75 4.76 4.93 1o8dA1 ASN 204 HB2 -0.41 0.03 0.34 -0.04 2.88 2.80 1o8dA1 ASN 204 HB3 -1.71 -0.05 0.10 -0.04 2.79 1.09 1o8dA1 ASN 204 HD21 -0.11 -0.04 -0.03 -0.04 7.03 6.81 1o8dA1 ASN 204 HD22 -0.13 0.05 0.05 -0.04 7.74 7.67 1o8dA1 ILE 205 H 0.08 0.72 0.35 -0.55 8.25 8.84 1o8dA1 ILE 205 HA 0.10 0.23 1.23 -0.75 4.18 4.99 1o8dA1 ILE 205 HB 0.16 0.00 0.06 -0.04 1.89 2.08 1o8dA1 ILE 205 HG12 0.03 0.01 -0.22 -0.04 1.49 1.27 1o8dA1 ILE 205 HG13 0.05 -0.07 -0.37 -0.04 1.21 0.78 1o8dA1 ILE 205 HG23 -0.35 -0.00 -0.14 -0.04 0.93 0.39 1o8dA1 ILE 205 HD13 0.13 0.01 -0.09 -0.04 0.88 0.89 1o8dA1 THR 206 H 0.04 0.57 0.46 -0.55 8.28 8.80 1o8dA1 THR 206 HA 0.27 0.23 1.21 -0.75 4.39 5.34 1o8dA1 THR 206 HB 0.02 -0.08 0.28 -0.04 4.32 4.51 1o8dA1 THR 206 HG23 0.10 0.08 -0.03 -0.04 1.22 1.33 1o8dA1 TYR 207 H 0.25 0.66 0.39 -0.55 8.29 9.04 1o8dA1 TYR 207 HA 0.02 0.36 1.07 -0.75 4.56 5.25 1o8dA1 TYR 207 HB2 0.12 -0.07 0.24 -0.04 3.06 3.31 1o8dA1 TYR 207 HB3 0.12 -0.02 0.07 -0.04 2.98 3.12 1o8dA1 TYR 207 HD2 0.15 -0.01 -0.09 -0.04 7.15 7.15 1o8dA1 TYR 207 HE2 0.13 0.02 -0.13 -0.04 6.85 6.83 1o8dA1 HIS 208 H -0.21 0.54 0.33 -0.55 8.41 8.52 1o8dA1 HIS 208 HA -0.46 0.32 0.96 -0.75 4.63 4.70 1o8dA1 HIS 208 HB2 -1.48 0.05 0.14 -0.04 3.26 1.94 1o8dA1 HIS 208 HB3 -1.18 -0.05 -0.09 -0.04 3.20 1.84 1o8dA1 HIS 208 HD2 -0.13 -0.10 -0.21 -0.04 6.97 6.49 1o8dA1 HIS 208 HE1 0.29 0.00 -0.05 -0.04 7.75 7.95 1o8dA1 HIS 209 H -0.48 0.41 0.05 -0.55 8.41 7.85 1o8dA1 HIS 209 HA -0.28 0.47 0.47 -0.75 4.63 4.53 1o8dA1 HIS 209 HB2 -1.25 0.03 -0.02 -0.04 3.26 1.99 1o8dA1 HIS 209 HB3 -1.09 0.01 0.29 -0.04 3.20 2.37 1o8dA1 HIS 209 HD2 -0.11 -0.00 0.11 -0.04 6.97 6.91 1o8dA1 HIS 209 HE1 0.19 -0.01 -0.01 -0.04 7.75 7.87 1o8dA1 ASN 210 H -0.20 0.03 -0.28 -0.55 8.53 7.54 1o8dA1 ASN 210 HA -0.19 0.13 0.71 -0.75 4.76 4.66 1o8dA1 ASN 210 HB2 -0.28 -0.06 -0.07 -0.04 2.88 2.43 1o8dA1 ASN 210 HB3 -0.69 0.08 -0.09 -0.04 2.79 2.05 1o8dA1 ASN 210 HD21 0.06 0.34 -0.00 -0.04 7.03 7.38 1o8dA1 ASN 210 HD22 0.12 -0.05 -0.14 -0.04 7.74 7.63 1o8dA1 TYR 211 H -0.07 0.78 0.34 -0.55 8.29 8.79 1o8dA1 TYR 211 HA -0.10 0.14 0.97 -0.75 4.56 4.81 1o8dA1 TYR 211 HB2 -0.10 0.02 -0.06 -0.04 3.06 2.88 1o8dA1 TYR 211 HB3 -0.01 -0.02 0.22 -0.04 2.98 3.13 1o8dA1 TYR 211 HD2 -0.26 0.10 0.02 -0.04 7.15 6.97 1o8dA1 TYR 211 HE2 -0.18 0.00 -0.07 -0.04 6.85 6.56 1o8dA1 TYR 212 H 0.31 0.69 0.33 -0.55 8.29 9.06 1o8dA1 TYR 212 HA -0.02 0.30 0.99 -0.75 4.56 5.07 1o8dA1 TYR 212 HB2 0.08 -0.07 0.16 -0.04 3.06 3.19 1o8dA1 TYR 212 HB3 0.06 -0.03 -0.02 -0.04 2.98 2.95 1o8dA1 TYR 212 HD2 -0.19 0.09 -0.14 -0.04 7.15 6.87 1o8dA1 TYR 212 HE2 -0.17 -0.03 -0.15 -0.04 6.85 6.47 1o8dA1 ASN 213 H 0.04 0.50 0.26 -0.55 8.53 8.78 1o8dA1 ASN 213 HA 0.10 0.37 0.82 -0.75 4.76 5.29 1o8dA1 ASN 213 HB2 -0.24 0.06 -0.25 -0.04 2.88 2.41 1o8dA1 ASN 213 HB3 -0.12 -0.03 0.02 -0.04 2.79 2.62 1o8dA1 ASN 213 HD21 0.03 -0.03 -0.07 -0.04 7.03 6.92 1o8dA1 ASN 213 HD22 -0.04 -0.02 -0.07 -0.04 7.74 7.57 1o8dA1 ASP 214 H 0.08 0.46 0.33 -0.55 8.40 8.71 1o8dA1 ASP 214 HA 0.05 0.20 0.55 -0.75 4.63 4.67 1o8dA1 ASP 214 HB2 0.05 0.01 -0.03 -0.04 2.71 2.69 1o8dA1 ASP 214 HB3 0.05 0.02 0.26 -0.04 2.70 2.99 1o8dA1 VAL 215 H 0.05 0.48 0.28 -0.55 8.24 8.50 1o8dA1 VAL 215 HA 0.03 0.23 0.89 -0.75 4.13 4.52 1o8dA1 VAL 215 HB 0.06 0.03 -0.03 -0.04 2.12 2.14 1o8dA1 VAL 215 HG13 0.10 -0.04 -0.33 -0.04 0.97 0.66 1o8dA1 VAL 215 HG23 0.07 0.00 -0.18 -0.04 0.95 0.80 1o8dA1 ASN 216 H 0.02 0.43 0.33 -0.55 8.53 8.76 1o8dA1 ASN 216 HA 0.01 -0.04 0.91 -0.75 4.76 4.88 1o8dA1 ASN 216 HB2 0.01 -0.05 0.04 -0.04 2.88 2.84 1o8dA1 ASN 216 HB3 0.01 0.28 0.24 -0.04 2.79 3.28 1o8dA1 ASN 216 HD21 0.00 -0.01 -0.12 -0.04 7.03 6.86 1o8dA1 ASN 216 HD22 0.00 0.05 -0.14 -0.04 7.74 7.61 1o8dA1 ALA 217 H 0.01 0.43 0.25 -0.55 8.40 8.55 1o8dA1 ALA 217 HA -0.01 0.46 0.53 -0.75 4.34 4.56 1o8dA1 ALA 217 HB3 0.04 -0.02 -0.05 -0.04 1.41 1.34 1o8dA1 ARG 218 H 0.01 0.22 0.03 -0.55 8.46 8.16 1o8dA1 ARG 218 HA 0.01 0.08 0.08 -0.75 4.34 3.76 1o8dA1 ARG 218 HB2 0.03 -0.13 0.25 -0.04 1.90 2.01 1o8dA1 ARG 218 HB3 0.03 0.14 0.05 -0.04 1.80 1.98 1o8dA1 ARG 218 HG2 0.05 0.06 -0.08 -0.04 1.67 1.67 1o8dA1 ARG 218 HG3 0.03 -0.03 -0.44 -0.04 1.67 1.20 1o8dA1 ARG 218 HD2 0.03 -0.08 -0.20 -0.04 3.22 2.93 1o8dA1 ARG 218 HD3 0.04 0.02 -0.17 -0.04 3.22 3.07 1o8dA1 LEU 219 H -0.08 0.53 -0.13 -0.55 8.37 8.14 1o8dA1 LEU 219 HA -0.14 0.23 0.83 -0.75 4.35 4.52 1o8dA1 LEU 219 HB2 -0.22 -0.05 -0.10 -0.04 1.64 1.22 1o8dA1 LEU 219 HB3 -0.42 0.01 -0.02 -0.04 1.64 1.16 1o8dA1 LEU 219 HG -0.12 0.07 -0.18 -0.04 1.64 1.36 1o8dA1 LEU 219 HD13 -0.25 -0.01 -0.14 -0.04 0.93 0.50 1o8dA1 LEU 219 HD23 -0.07 0.01 -0.60 -0.04 0.89 0.19 1o8dA1 PRO 220 HA -0.06 0.28 -0.68 -0.51 4.44 3.48 1o8dA1 PRO 220 HB2 0.08 0.11 -0.35 -0.04 2.28 2.07 1o8dA1 PRO 220 HB3 -0.04 0.06 -0.19 -0.04 2.02 1.80 1o8dA1 PRO 220 HG2 0.06 -0.03 -0.33 -0.04 2.03 1.69 1o8dA1 PRO 220 HG3 0.17 0.05 -0.12 -0.04 2.03 2.09 1o8dA1 PRO 220 HD2 -0.09 -0.03 0.04 -0.04 3.68 3.57 1o8dA1 PRO 220 HD3 -0.58 0.14 0.31 -0.04 3.65 3.48 1o8dA1 LEU 221 H 0.04 0.55 0.10 -0.55 8.37 8.52 1o8dA1 LEU 221 HA 0.06 0.09 0.78 -0.75 4.35 4.52 1o8dA1 LEU 221 HB2 0.06 -0.07 0.11 -0.04 1.64 1.69 1o8dA1 LEU 221 HB3 0.06 -0.06 0.23 -0.04 1.64 1.83 1o8dA1 LEU 221 HG 0.11 -0.00 0.06 -0.04 1.64 1.76 1o8dA1 LEU 221 HD13 0.07 -0.01 -0.04 -0.04 0.93 0.91 1o8dA1 LEU 221 HD23 0.08 0.04 -0.24 -0.04 0.89 0.73 1o8dA1 GLN 222 H 0.08 0.54 0.08 -0.55 8.47 8.63 1o8dA1 GLN 222 HA 0.10 0.16 0.85 -0.75 4.36 4.72 1o8dA1 GLN 222 HB2 0.12 -0.03 -0.10 -0.04 2.15 2.11 1o8dA1 GLN 222 HB3 0.11 -0.06 0.08 -0.04 2.02 2.12 1o8dA1 GLN 222 HG2 0.11 -0.07 -0.41 -0.04 2.40 1.98 1o8dA1 GLN 222 HG3 0.13 0.16 -0.14 -0.04 2.39 2.50 1o8dA1 GLN 222 HE21 0.20 0.20 -0.23 -0.04 6.97 7.10 1o8dA1 GLN 222 HE22 0.13 0.39 -0.31 -0.04 7.69 7.86 1o8dA1 ARG 223 H 0.08 0.44 0.23 -0.55 8.46 8.66 1o8dA1 ARG 223 HA 0.06 0.06 0.84 -0.75 4.34 4.55 1o8dA1 ARG 223 HB2 0.05 0.23 0.30 -0.04 1.90 2.44 1o8dA1 ARG 223 HB3 0.04 -0.06 -0.04 -0.04 1.80 1.70 1o8dA1 ARG 223 HG2 0.06 -0.03 -0.24 -0.04 1.67 1.42 1o8dA1 ARG 223 HG3 0.06 0.05 -0.39 -0.04 1.67 1.35 1o8dA1 ARG 223 HD2 0.03 0.19 -0.32 -0.04 3.22 3.08 1o8dA1 ARG 223 HD3 0.04 -0.13 -0.28 -0.04 3.22 2.81 1o8dA1 GLY 224 H 0.06 0.44 0.10 -0.55 8.43 8.48 1o8dA1 GLY 224 HA2 0.04 0.15 0.21 -0.51 4.01 3.90 1o8dA1 GLY 224 HA3 0.03 -0.10 0.37 -0.51 4.01 3.79 1o8dA1 GLY 225 H 0.01 0.02 0.17 -0.55 8.43 8.09 1o8dA1 GLY 225 HA2 -0.01 -0.10 0.34 -0.51 4.01 3.72 1o8dA1 GLY 225 HA3 0.02 0.45 0.30 -0.51 4.01 4.27 1o8dA1 LEU 226 H -0.01 0.54 0.40 -0.55 8.37 8.75 1o8dA1 LEU 226 HA 0.20 0.32 1.13 -0.75 4.35 5.25 1o8dA1 LEU 226 HB2 -0.10 -0.09 0.16 -0.04 1.64 1.56 1o8dA1 LEU 226 HB3 0.19 0.00 0.03 -0.04 1.64 1.82 1o8dA1 LEU 226 HG -0.12 -0.05 -0.07 -0.04 1.64 1.35 1o8dA1 LEU 226 HD13 -0.25 -0.01 -0.03 -0.04 0.93 0.60 1o8dA1 LEU 226 HD23 -0.28 0.05 -0.11 -0.04 0.89 0.51 1o8dA1 VAL 227 H 0.45 0.56 0.42 -0.55 8.24 9.12 1o8dA1 VAL 227 HA 0.36 0.33 1.06 -0.75 4.13 5.13 1o8dA1 VAL 227 HB 0.26 -0.03 0.11 -0.04 2.12 2.42 1o8dA1 VAL 227 HG13 0.34 -0.03 -0.15 -0.04 0.97 1.10 1o8dA1 VAL 227 HG23 0.27 0.01 -0.16 -0.04 0.95 1.03 1o8dA1 HIS 228 H 0.49 0.66 0.40 -0.55 8.41 9.42 1o8dA1 HIS 228 HA -0.00 0.14 1.08 -0.75 4.63 5.09 1o8dA1 HIS 228 HB2 0.33 -0.01 0.03 -0.04 3.26 3.58 1o8dA1 HIS 228 HB3 0.31 -0.06 0.26 -0.04 3.20 3.66 1o8dA1 HIS 228 HD2 -0.03 0.22 0.03 -0.04 6.97 7.15 1o8dA1 HIS 228 HE1 -2.10 0.02 -0.07 -0.04 7.75 5.55 1o8dA1 ALA 229 H 0.25 0.57 0.28 -0.55 8.40 8.95 1o8dA1 ALA 229 HA 0.18 0.38 1.22 -0.75 4.34 5.37 1o8dA1 ALA 229 HB3 0.22 -0.02 0.14 -0.04 1.41 1.70 1o8dA1 TYR 230 H -0.16 0.55 0.37 -0.55 8.29 8.50 1o8dA1 TYR 230 HA 0.01 0.25 0.94 -0.75 4.56 5.01 1o8dA1 TYR 230 HB2 0.02 0.09 0.17 -0.04 3.06 3.30 1o8dA1 TYR 230 HB3 -0.17 -0.06 -0.10 -0.04 2.98 2.61 1o8dA1 TYR 230 HD2 -0.65 -0.02 -0.14 -0.04 7.15 6.30 1o8dA1 TYR 230 HE2 -0.13 0.05 -0.04 -0.04 6.85 6.69 1o8dA1 ASN 231 H 0.09 0.45 0.12 -0.55 8.53 8.63 1o8dA1 ASN 231 HA -0.07 0.33 0.50 -0.75 4.76 4.76 1o8dA1 ASN 231 HB2 -0.77 0.04 -0.18 -0.04 2.88 1.93 1o8dA1 ASN 231 HB3 -0.79 -0.02 0.31 -0.04 2.79 2.25 1o8dA1 ASN 231 HD21 0.09 0.34 0.13 -0.04 7.03 7.55 1o8dA1 ASN 231 HD22 0.04 0.43 0.27 -0.04 7.74 8.44 1o8dA1 ASN 232 H -0.11 0.04 -0.24 -0.55 8.53 7.67 1o8dA1 ASN 232 HA -0.22 0.20 0.82 -0.75 4.76 4.81 1o8dA1 ASN 232 HB2 -0.53 -0.08 -0.09 -0.04 2.88 2.13 1o8dA1 ASN 232 HB3 -0.43 0.13 -0.05 -0.04 2.79 2.40 1o8dA1 ASN 232 HD21 0.06 0.44 0.01 -0.04 7.03 7.50 1o8dA1 ASN 232 HD22 0.10 -0.08 -0.20 -0.04 7.74 7.52 1o8dA1 LEU 233 H -0.14 0.77 0.30 -0.55 8.37 8.75 1o8dA1 LEU 233 HA 0.00 0.09 0.93 -0.75 4.35 4.63 1o8dA1 LEU 233 HB2 -0.15 0.01 -0.09 -0.04 1.64 1.37 1o8dA1 LEU 233 HB3 -0.06 -0.01 0.22 -0.04 1.64 1.74 1o8dA1 LEU 233 HG 0.06 -0.01 -0.13 -0.04 1.64 1.52 1o8dA1 LEU 233 HD13 -0.09 0.01 -0.09 -0.04 0.93 0.72 1o8dA1 LEU 233 HD23 -0.69 0.03 -0.05 -0.04 0.89 0.14 1o8dA1 TYR 234 H 0.11 0.66 0.22 -0.55 8.29 8.73 1o8dA1 TYR 234 HA 0.16 0.17 0.98 -0.75 4.56 5.12 1o8dA1 TYR 234 HB2 -0.14 -0.09 0.19 -0.04 3.06 2.98 1o8dA1 TYR 234 HB3 -0.01 -0.01 -0.05 -0.04 2.98 2.87 1o8dA1 TYR 234 HD2 -0.74 0.02 -0.17 -0.04 7.15 6.21 1o8dA1 TYR 234 HE2 -0.52 0.01 -0.11 -0.04 6.85 6.19 1o8dA1 THR 235 H 0.26 0.63 0.18 -0.55 8.28 8.80 1o8dA1 THR 235 HA 0.20 0.48 1.12 -0.75 4.39 5.44 1o8dA1 THR 235 HB 0.18 -0.03 0.05 -0.04 4.32 4.47 1o8dA1 THR 235 HG23 0.24 -0.02 -0.23 -0.04 1.22 1.17 1o8dA1 ASN 236 H 0.11 0.46 0.35 -0.55 8.53 8.91 1o8dA1 ASN 236 HA 0.05 0.22 0.53 -0.75 4.76 4.80 1o8dA1 ASN 236 HB2 0.08 -0.12 0.08 -0.04 2.88 2.87 1o8dA1 ASN 236 HB3 0.05 -0.03 0.27 -0.04 2.79 3.04 1o8dA1 ASN 236 HD21 0.09 0.03 -0.04 -0.04 7.03 7.07 1o8dA1 ASN 236 HD22 0.10 -0.01 -0.15 -0.04 7.74 7.65 1o8dA1 ILE 237 H 0.03 0.42 0.19 -0.55 8.25 8.34 1o8dA1 ILE 237 HA 0.02 0.26 0.82 -0.75 4.18 4.53 1o8dA1 ILE 237 HB -0.04 -0.15 0.09 -0.04 1.89 1.76 1o8dA1 ILE 237 HG12 0.05 0.04 -0.21 -0.04 1.49 1.33 1o8dA1 ILE 237 HG13 0.10 0.00 -0.50 -0.04 1.21 0.77 1o8dA1 ILE 237 HG23 -0.06 -0.01 -0.34 -0.04 0.93 0.48 1o8dA1 ILE 237 HD13 0.06 -0.02 -0.18 -0.04 0.88 0.69 1o8dA1 THR 238 H 0.00 0.56 0.26 -0.55 8.28 8.55 1o8dA1 THR 238 HA -0.03 0.14 0.67 -0.75 4.39 4.42 1o8dA1 THR 238 HB -0.00 -0.02 0.09 -0.04 4.32 4.35 1o8dA1 THR 238 HG23 0.02 0.02 -0.12 -0.04 1.22 1.10 1o8dA1 GLY 239 H -0.03 0.20 0.02 -0.55 8.43 8.07 1o8dA1 GLY 239 HA2 -0.02 0.12 0.95 -0.51 4.01 4.55 1o8dA1 GLY 239 HA3 -0.00 -0.00 0.29 -0.51 4.01 3.78 1o8dA1 SER 240 H -0.03 0.60 0.36 -0.55 8.46 8.84 1o8dA1 SER 240 HA -0.12 0.31 0.37 -0.75 4.49 4.30 1o8dA1 SER 240 HB2 -0.07 -0.03 -0.03 -0.04 3.95 3.78 1o8dA1 SER 240 HB3 -0.06 0.10 0.02 -0.04 3.93 3.95 1o8dA1 GLY 241 H -0.15 0.53 0.00 -0.55 8.43 8.28 1o8dA1 GLY 241 HA2 -0.13 0.11 0.77 -0.51 4.01 4.26 1o8dA1 GLY 241 HA3 -0.19 0.10 0.40 -0.51 4.01 3.81 1o8dA1 LEU 242 H -0.19 0.54 0.24 -0.55 8.37 8.41 1o8dA1 LEU 242 HA -0.09 0.13 0.43 -0.75 4.35 4.07 1o8dA1 LEU 242 HB2 -0.15 -0.06 0.24 -0.04 1.64 1.62 1o8dA1 LEU 242 HB3 -0.04 0.00 -0.04 -0.04 1.64 1.52 1o8dA1 LEU 242 HG -0.13 0.26 -0.16 -0.04 1.64 1.57 1o8dA1 LEU 242 HD13 -0.23 -0.03 0.05 -0.04 0.93 0.67 1o8dA1 LEU 242 HD23 0.03 -0.02 -0.03 -0.04 0.89 0.83 1o8dA1 ASN 243 H -0.00 0.55 0.25 -0.55 8.53 8.78 1o8dA1 ASN 243 HA 0.03 0.23 0.78 -0.75 4.76 5.05 1o8dA1 ASN 243 HB2 0.01 0.01 -0.04 -0.04 2.88 2.82 1o8dA1 ASN 243 HB3 0.06 -0.05 0.31 -0.04 2.79 3.07 1o8dA1 ASN 243 HD21 -0.01 0.20 -0.01 -0.04 7.03 7.17 1o8dA1 ASN 243 HD22 0.14 -0.02 -0.03 -0.04 7.74 7.79 1o8dA1 VAL 244 H 0.19 0.55 0.13 -0.55 8.24 8.57 1o8dA1 VAL 244 HA 0.15 0.10 0.67 -0.75 4.13 4.30 1o8dA1 VAL 244 HB 0.40 -0.05 -0.02 -0.04 2.12 2.42 1o8dA1 VAL 244 HG13 0.19 0.05 -0.25 -0.04 0.97 0.91 1o8dA1 VAL 244 HG23 0.26 0.02 -0.19 -0.04 0.95 1.00 1o8dA1 ARG 245 H 0.11 0.67 0.33 -0.55 8.46 9.02 1o8dA1 ARG 245 HA 0.12 0.09 1.04 -0.75 4.34 4.83 1o8dA1 ARG 245 HB2 0.09 0.31 0.12 -0.04 1.90 2.38 1o8dA1 ARG 245 HB3 0.07 -0.11 0.13 -0.04 1.80 1.85 1o8dA1 ARG 245 HG2 0.13 -0.09 -0.10 -0.04 1.67 1.56 1o8dA1 ARG 245 HG3 0.13 -0.13 -0.57 -0.04 1.67 1.07 1o8dA1 ARG 245 HD2 0.13 0.02 -0.01 -0.04 3.22 3.32 1o8dA1 ARG 245 HD3 0.11 0.08 -0.06 -0.04 3.22 3.31 1o8dA1 GLN 246 H 0.03 0.18 0.21 -0.55 8.47 8.34 1o8dA1 GLN 246 HA -0.01 0.06 0.45 -0.75 4.36 4.11 1o8dA1 GLN 246 HB2 0.03 -0.04 -0.03 -0.04 2.15 2.07 1o8dA1 GLN 246 HB3 0.01 0.04 0.19 -0.04 2.02 2.22 1o8dA1 GLN 246 HG2 0.03 -0.06 -0.00 -0.04 2.40 2.32 1o8dA1 GLN 246 HG3 0.02 0.09 0.05 -0.04 2.39 2.50 1o8dA1 GLN 246 HE21 -0.03 -0.01 -0.01 -0.04 6.97 6.88 1o8dA1 GLN 246 HE22 0.01 -0.04 0.03 -0.04 7.69 7.65 1o8dA1 ASN 247 H 0.01 0.48 -0.29 -0.55 8.53 8.18 1o8dA1 ASN 247 HA 0.01 0.16 0.07 -0.75 4.76 4.25 1o8dA1 ASN 247 HB2 -0.01 0.10 -0.23 -0.04 2.88 2.70 1o8dA1 ASN 247 HB3 -0.01 -0.02 0.13 -0.04 2.79 2.84 1o8dA1 ASN 247 HD21 -0.05 -0.14 -0.05 -0.04 7.03 6.75 1o8dA1 ASN 247 HD22 -0.02 0.13 -0.05 -0.04 7.74 7.76 1o8dA1 GLY 248 H 0.06 0.26 -0.43 -0.55 8.43 7.77 1o8dA1 GLY 248 HA2 0.06 0.08 0.32 -0.51 4.01 3.95 1o8dA1 GLY 248 HA3 0.10 0.07 0.16 -0.51 4.01 3.83 1o8dA1 GLN 249 H 0.12 0.70 0.29 -0.55 8.47 9.04 1o8dA1 GLN 249 HA 0.15 0.13 0.96 -0.75 4.36 4.84 1o8dA1 GLN 249 HB2 0.08 -0.02 0.18 -0.04 2.15 2.34 1o8dA1 GLN 249 HB3 0.26 0.06 0.08 -0.04 2.02 2.39 1o8dA1 GLN 249 HG2 0.04 -0.03 -0.02 -0.04 2.40 2.34 1o8dA1 GLN 249 HG3 0.03 0.09 -0.21 -0.04 2.39 2.26 1o8dA1 GLN 249 HE21 -0.05 -0.10 -0.14 -0.04 6.97 6.64 1o8dA1 GLN 249 HE22 0.00 0.02 -0.05 -0.04 7.69 7.62 1o8dA1 ALA 250 H 0.25 0.43 0.25 -0.55 8.40 8.79 1o8dA1 ALA 250 HA 0.25 0.34 1.10 -0.75 4.34 5.28 1o8dA1 ALA 250 HB3 0.20 -0.01 -0.02 -0.04 1.41 1.53 1o8dA1 LEU 251 H -0.25 0.61 0.38 -0.55 8.37 8.56 1o8dA1 LEU 251 HA -0.21 0.11 0.94 -0.75 4.35 4.44 1o8dA1 LEU 251 HB2 -1.67 0.02 0.04 -0.04 1.64 -0.01 1o8dA1 LEU 251 HB3 -0.83 -0.03 0.30 -0.04 1.64 1.04 1o8dA1 LEU 251 HG -0.13 -0.03 -0.14 -0.04 1.64 1.31 1o8dA1 LEU 251 HD13 -0.09 0.03 -0.05 -0.04 0.93 0.78 1o8dA1 LEU 251 HD23 -0.53 0.01 -0.02 -0.04 0.89 0.30 1o8dA1 ILE 252 H 0.02 0.70 0.25 -0.55 8.25 8.67 1o8dA1 ILE 252 HA 0.15 0.29 1.02 -0.75 4.18 4.89 1o8dA1 ILE 252 HB -0.00 -0.04 0.20 -0.04 1.89 2.01 1o8dA1 ILE 252 HG12 0.09 0.07 -0.09 -0.04 1.49 1.51 1o8dA1 ILE 252 HG13 0.06 -0.09 -0.32 -0.04 1.21 0.82 1o8dA1 ILE 252 HG23 0.26 -0.02 -0.05 -0.04 0.93 1.08 1o8dA1 ILE 252 HD13 -0.13 -0.00 -0.08 -0.04 0.88 0.62 1o8dA1 GLU 253 H 0.20 0.57 0.25 -0.55 8.60 9.07 1o8dA1 GLU 253 HA 0.17 0.25 1.34 -0.75 4.29 5.29 1o8dA1 GLU 253 HB2 0.13 0.09 0.09 -0.04 2.09 2.36 1o8dA1 GLU 253 HB3 0.13 -0.08 -0.18 -0.04 1.99 1.82 1o8dA1 GLU 253 HG2 0.28 -0.02 0.06 -0.04 2.34 2.61 1o8dA1 GLU 253 HG3 0.19 0.02 -0.26 -0.04 2.34 2.25 1o8dA1 ASN 254 H 0.17 0.33 0.17 -0.55 8.53 8.65 1o8dA1 ASN 254 HA 0.14 0.33 0.24 -0.75 4.76 4.73 1o8dA1 ASN 254 HB2 0.15 0.05 0.01 -0.04 2.88 3.04 1o8dA1 ASN 254 HB3 0.11 0.07 0.26 -0.04 2.79 3.20 1o8dA1 ASN 254 HD21 0.07 -0.04 -0.06 -0.04 7.03 6.96 1o8dA1 ASN 254 HD22 0.08 0.34 -0.11 -0.04 7.74 8.01 1o8dA1 ASN 255 H 0.19 0.04 -0.08 -0.55 8.53 8.13 1o8dA1 ASN 255 HA 0.04 0.22 0.86 -0.75 4.76 5.12 1o8dA1 ASN 255 HB2 0.06 -0.09 -0.11 -0.04 2.88 2.70 1o8dA1 ASN 255 HB3 -0.11 0.13 -0.03 -0.04 2.79 2.74 1o8dA1 ASN 255 HD21 0.21 0.43 -0.04 -0.04 7.03 7.58 1o8dA1 ASN 255 HD22 0.27 -0.09 -0.30 -0.04 7.74 7.58 1o8dA1 TRP 256 H 0.07 0.67 0.29 -0.55 7.97 8.46 1o8dA1 TRP 256 HA -0.05 -0.02 1.04 -0.75 4.62 4.83 1o8dA1 TRP 256 HB2 -0.08 0.10 0.03 -0.04 3.23 3.24 1o8dA1 TRP 256 HB3 -0.10 0.01 0.18 -0.04 3.23 3.28 1o8dA1 TRP 256 HD1 -0.03 -0.04 -0.49 -0.04 7.22 6.63 1o8dA1 TRP 256 HE1 0.00 0.00 -0.16 -0.04 10.20 10.01 1o8dA1 TRP 256 HE3 -0.06 0.04 -0.30 -0.04 7.59 7.23 1o8dA1 TRP 256 HZ2 0.15 0.03 -0.03 -0.04 7.44 7.55 1o8dA1 TRP 256 HZ3 -0.01 -0.09 -0.09 -0.04 7.13 6.90 1o8dA1 TRP 256 HH2 0.12 -0.00 -0.01 -0.04 7.19 7.25 1o8dA1 PHE 257 H -0.23 0.06 0.15 -0.55 8.34 7.77 1o8dA1 PHE 257 HA 0.14 0.31 0.96 -0.75 4.62 5.28 1o8dA1 PHE 257 HB2 -0.28 -0.07 0.02 -0.04 3.15 2.78 1o8dA1 PHE 257 HB3 -0.15 0.03 -0.05 -0.04 3.06 2.85 1o8dA1 PHE 257 HD2 -0.13 -0.03 -0.07 -0.04 7.28 7.01 1o8dA1 PHE 257 HE2 -0.23 0.02 -0.09 -0.04 7.38 7.04 1o8dA1 PHE 257 HZ -0.10 0.03 -0.10 -0.04 7.32 7.11 1o8dA1 GLU 258 H 0.20 0.54 0.24 -0.55 8.60 9.03 1o8dA1 GLU 258 HA 0.12 0.21 0.69 -0.75 4.29 4.56 1o8dA1 GLU 258 HB2 0.51 0.03 -0.38 -0.04 2.09 2.20 1o8dA1 GLU 258 HB3 0.34 -0.03 -0.03 -0.04 1.99 2.23 1o8dA1 GLU 258 HG2 0.23 -0.03 -0.11 -0.04 2.34 2.38 1o8dA1 GLU 258 HG3 0.33 0.04 0.13 -0.04 2.34 2.80 1o8dA1 LYS 259 H 0.08 0.74 0.29 -0.55 8.42 8.97 1o8dA1 LYS 259 HA 0.01 0.24 0.51 -0.75 4.32 4.32 1o8dA1 LYS 259 HB2 0.09 -0.03 -0.01 -0.04 1.87 1.88 1o8dA1 LYS 259 HB3 0.04 -0.04 0.29 -0.04 1.79 2.03 1o8dA1 LYS 259 HG2 0.04 0.04 0.09 -0.04 1.46 1.59 1o8dA1 LYS 259 HG3 0.09 0.03 0.00 -0.04 1.46 1.53 1o8dA1 LYS 259 HD2 0.08 0.00 -0.01 -0.04 1.69 1.72 1o8dA1 LYS 259 HD3 0.05 -0.03 0.04 -0.04 1.68 1.70 1o8dA1 LYS 259 HE2 0.05 0.02 -0.01 -0.04 2.99 3.02 1o8dA1 LYS 259 HE3 0.04 -0.01 -0.00 -0.04 2.99 2.98 1o8dA1 ALA 260 H -0.10 0.39 0.12 -0.55 8.40 8.26 1o8dA1 ALA 260 HA -0.07 0.22 0.92 -0.75 4.34 4.66 1o8dA1 ALA 260 HB3 -0.08 0.00 -0.18 -0.04 1.41 1.11 1o8dA1 ILE 261 H -0.16 0.49 0.06 -0.55 8.25 8.09 1o8dA1 ILE 261 HA -0.39 0.15 0.89 -0.75 4.18 4.07 1o8dA1 ILE 261 HB -0.13 0.03 -0.26 -0.04 1.89 1.49 1o8dA1 ILE 261 HG12 -0.14 -0.06 -0.15 -0.04 1.49 1.09 1o8dA1 ILE 261 HG13 -0.11 0.06 -0.15 -0.04 1.21 0.97 1o8dA1 ILE 261 HG23 -0.15 -0.01 -0.22 -0.04 0.93 0.51 1o8dA1 ILE 261 HD13 -0.06 0.03 -0.09 -0.04 0.88 0.73 1o8dA1 ASN 262 H -0.75 0.66 0.31 -0.55 8.53 8.20 1o8dA1 ASN 262 HA -0.72 -0.05 0.31 -0.75 4.76 3.54 1o8dA1 ASN 262 HB2 -0.15 0.29 -0.03 -0.04 2.88 2.96 1o8dA1 ASN 262 HB3 -0.05 -0.11 0.13 -0.04 2.79 2.72 1o8dA1 ASN 262 HD21 -0.05 -0.06 -0.01 -0.04 7.03 6.86 1o8dA1 ASN 262 HD22 -0.07 0.36 -0.00 -0.04 7.74 7.98 1o8dA1 PRO 263 HA -0.25 0.05 0.27 -0.51 4.44 4.01 1o8dA1 PRO 263 HB2 -0.62 0.02 -0.13 -0.04 2.28 1.51 1o8dA1 PRO 263 HB3 -0.28 0.04 -0.09 -0.04 2.02 1.65 1o8dA1 PRO 263 HG2 -0.41 -0.02 -0.05 -0.04 2.03 1.51 1o8dA1 PRO 263 HG3 -0.67 0.06 -0.10 -0.04 2.03 1.28 1o8dA1 PRO 263 HD2 -1.97 0.06 -0.01 -0.04 3.68 1.72 1o8dA1 PRO 263 HD3 -0.78 0.18 -0.45 -0.04 3.65 2.55 1o8dA1 VAL 264 H -0.08 0.13 -0.30 -0.55 8.24 7.45 1o8dA1 VAL 264 HA -0.34 0.29 0.84 -0.75 4.13 4.17 1o8dA1 VAL 264 HB -0.58 -0.10 0.06 -0.04 2.12 1.46 1o8dA1 VAL 264 HG13 -1.63 0.01 -0.18 -0.04 0.97 -0.86 1o8dA1 VAL 264 HG23 -0.49 -0.01 -0.20 -0.04 0.95 0.21 1o8dA1 THR 265 H -0.20 0.82 0.32 -0.55 8.28 8.68 1o8dA1 THR 265 HA -0.00 0.15 0.80 -0.75 4.39 4.57 1o8dA1 THR 265 HB 0.15 -0.05 -0.25 -0.04 4.32 4.13 1o8dA1 THR 265 HG23 -0.05 0.01 -0.18 -0.04 1.22 0.96 1o8dA1 SER 266 H 0.20 0.41 0.16 -0.55 8.46 8.68 1o8dA1 SER 266 HA 0.20 0.10 0.56 -0.75 4.49 4.59 1o8dA1 SER 266 HB2 0.41 0.13 0.07 -0.04 3.95 4.52 1o8dA1 SER 266 HB3 0.22 -0.09 0.27 -0.04 3.93 4.29 1o8dA1 ARG 267 H -0.01 0.30 0.08 -0.55 8.46 8.28 1o8dA1 ARG 267 HA 0.14 0.19 0.90 -0.75 4.34 4.80 1o8dA1 ARG 267 HB2 -0.38 -0.02 0.05 -0.04 1.90 1.50 1o8dA1 ARG 267 HB3 -0.08 0.02 -0.15 -0.04 1.80 1.54 1o8dA1 ARG 267 HG2 -0.29 -0.08 -0.12 -0.04 1.67 1.13 1o8dA1 ARG 267 HG3 -1.26 0.05 -0.23 -0.04 1.67 0.19 1o8dA1 ARG 267 HD2 -0.45 0.06 -0.13 -0.04 3.22 2.66 1o8dA1 ARG 267 HD3 -0.66 0.01 -0.12 -0.04 3.22 2.41 1o8dA1 TYR 268 H 0.09 0.20 0.09 -0.55 8.29 8.12 1o8dA1 TYR 268 HA 0.06 0.02 0.31 -0.75 4.56 4.21 1o8dA1 TYR 268 HB2 0.05 0.24 0.33 -0.04 3.06 3.64 1o8dA1 TYR 268 HB3 0.03 0.02 0.11 -0.04 2.98 3.10 1o8dA1 TYR 268 HD2 0.03 0.01 -0.04 -0.04 7.15 7.11 1o8dA1 TYR 268 HE2 -0.00 0.00 -0.08 -0.04 6.85 6.73 1o8dA1 ASP 269 H 0.16 0.03 -0.32 -0.55 8.40 7.71 1o8dA1 ASP 269 HA 0.07 0.23 0.86 -0.75 4.63 5.04 1o8dA1 ASP 269 HB2 0.03 0.01 0.05 -0.04 2.71 2.76 1o8dA1 ASP 269 HB3 -0.02 0.02 0.01 -0.04 2.70 2.68 1o8dA1 GLY 270 H 0.15 0.03 0.03 -0.55 8.43 8.09 1o8dA1 GLY 270 HA2 0.19 0.30 0.33 -0.51 4.01 4.32 1o8dA1 GLY 270 HA3 0.07 0.11 0.56 -0.51 4.01 4.24 1o8dA1 LYS 271 H -0.21 0.12 -0.34 -0.55 8.42 7.44 1o8dA1 LYS 271 HA -0.79 0.09 0.46 -0.75 4.32 3.33 1o8dA1 LYS 271 HB2 -0.21 -0.09 0.09 -0.04 1.87 1.62 1o8dA1 LYS 271 HB3 -0.15 0.18 -0.25 -0.04 1.79 1.53 1o8dA1 LYS 271 HG2 -0.10 0.07 -0.27 -0.04 1.46 1.11 1o8dA1 LYS 271 HG3 -0.14 -0.01 -0.38 -0.04 1.46 0.89 1o8dA1 LYS 271 HD2 -0.06 -0.01 -0.08 -0.04 1.69 1.50 1o8dA1 LYS 271 HD3 -0.08 -0.02 -0.07 -0.04 1.68 1.47 1o8dA1 LYS 271 HE2 -0.04 -0.02 -0.04 -0.04 2.99 2.85 1o8dA1 LYS 271 HE3 -0.05 0.02 -0.08 -0.04 2.99 2.83 1o8dA1 ASN 272 H -0.39 0.18 0.11 -0.55 8.53 7.88 1o8dA1 ASN 272 HA -0.18 0.10 0.34 -0.75 4.76 4.26 1o8dA1 ASN 272 HB2 -0.12 0.08 0.01 -0.04 2.88 2.81 1o8dA1 ASN 272 HB3 -0.08 -0.01 0.16 -0.04 2.79 2.82 1o8dA1 ASN 272 HD21 -0.06 0.03 -0.06 -0.04 7.03 6.90 1o8dA1 ASN 272 HD22 -0.07 0.01 -0.09 -0.04 7.74 7.55 1o8dA1 PHE 273 H -0.50 0.03 -0.12 -0.55 8.34 7.19 1o8dA1 PHE 273 HA 0.01 0.03 0.40 -0.75 4.62 4.30 1o8dA1 PHE 273 HB2 -0.10 0.02 0.03 -0.04 3.15 3.06 1o8dA1 PHE 273 HB3 -0.07 0.12 0.06 -0.04 3.06 3.12 1o8dA1 PHE 273 HD2 -0.02 0.03 -0.06 -0.04 7.28 7.19 1o8dA1 PHE 273 HE2 -0.01 0.05 -0.18 -0.04 7.38 7.21 1o8dA1 PHE 273 HZ -0.02 0.03 -0.38 -0.04 7.32 6.90 1o8dA1 GLY 274 H 0.18 0.35 0.25 -0.55 8.43 8.66 1o8dA1 GLY 274 HA2 0.03 0.08 0.47 -0.51 4.01 4.08 1o8dA1 GLY 274 HA3 0.11 0.01 0.10 -0.51 4.01 3.72 1o8dA1 THR 275 H 0.02 0.68 0.24 -0.55 8.28 8.67 1o8dA1 THR 275 HA -0.63 0.17 0.86 -0.75 4.39 4.03 1o8dA1 THR 275 HB -0.24 -0.12 -0.24 -0.04 4.32 3.68 1o8dA1 THR 275 HG23 -0.15 0.02 -0.20 -0.04 1.22 0.85 1o8dA1 TRP 276 H -0.68 0.11 0.16 -0.55 7.97 7.00 1o8dA1 TRP 276 HA -0.00 0.34 0.93 -0.75 4.62 5.13 1o8dA1 TRP 276 HB2 -0.13 0.01 -0.12 -0.04 3.23 2.95 1o8dA1 TRP 276 HB3 -0.06 0.07 -0.14 -0.04 3.23 3.06 1o8dA1 TRP 276 HD1 -0.25 -0.04 -0.21 -0.04 7.22 6.67 1o8dA1 TRP 276 HE1 -0.23 0.06 -0.01 -0.04 10.20 9.99 1o8dA1 TRP 276 HE3 -0.02 0.05 -0.40 -0.04 7.59 7.17 1o8dA1 TRP 276 HZ2 -0.16 0.02 -0.44 -0.04 7.44 6.82 1o8dA1 TRP 276 HZ3 -0.01 0.09 -0.40 -0.04 7.13 6.76 1o8dA1 TRP 276 HH2 -0.08 0.10 -0.39 -0.04 7.19 6.77 1o8dA1 VAL 277 H 0.13 0.57 0.28 -0.55 8.24 8.67 1o8dA1 VAL 277 HA 0.06 0.08 0.88 -0.75 4.13 4.39 1o8dA1 VAL 277 HB -0.01 -0.03 0.21 -0.04 2.12 2.26 1o8dA1 VAL 277 HG13 0.03 0.00 -0.11 -0.04 0.97 0.86 1o8dA1 VAL 277 HG23 0.10 0.04 -0.29 -0.04 0.95 0.76 1o8dA1 LEU 278 H 0.02 0.16 0.07 -0.55 8.37 8.07 1o8dA1 LEU 278 HA -0.02 0.30 1.07 -0.75 4.35 4.95 1o8dA1 LEU 278 HB2 -0.21 0.01 -0.02 -0.04 1.64 1.38 1o8dA1 LEU 278 HB3 -0.29 0.03 -0.01 -0.04 1.64 1.33 1o8dA1 LEU 278 HG -0.06 -0.11 -0.40 -0.04 1.64 1.03 1o8dA1 LEU 278 HD13 -1.13 0.00 -0.33 -0.04 0.93 -0.57 1o8dA1 LEU 278 HD23 -0.72 0.02 -0.10 -0.04 0.89 0.05 1o8dA1 LYS 279 H 0.11 0.58 0.29 -0.55 8.42 8.84 1o8dA1 LYS 279 HA 0.12 0.05 0.50 -0.75 4.32 4.24 1o8dA1 LYS 279 HB2 0.07 0.00 0.15 -0.04 1.87 2.05 1o8dA1 LYS 279 HB3 0.06 0.16 -0.11 -0.04 1.79 1.86 1o8dA1 LYS 279 HG2 0.06 -0.01 -0.15 -0.04 1.46 1.32 1o8dA1 LYS 279 HG3 0.09 -0.03 -0.06 -0.04 1.46 1.41 1o8dA1 LYS 279 HD2 0.05 0.01 -0.03 -0.04 1.69 1.68 1o8dA1 LYS 279 HD3 0.04 0.01 -0.09 -0.04 1.68 1.60 1o8dA1 LYS 279 HE2 0.05 -0.01 -0.07 -0.04 2.99 2.91 1o8dA1 LYS 279 HE3 0.06 0.00 -0.05 -0.04 2.99 2.96 1o8dA1 GLY 280 H 0.13 0.23 0.20 -0.55 8.43 8.45 1o8dA1 GLY 280 HA2 0.11 0.09 0.40 -0.51 4.01 4.10 1o8dA1 GLY 280 HA3 0.11 0.08 0.43 -0.51 4.01 4.12 1o8dA1 ASN 281 H 0.25 0.09 -0.14 -0.55 8.53 8.18 1o8dA1 ASN 281 HA 0.18 0.13 0.73 -0.75 4.76 5.04 1o8dA1 ASN 281 HB2 0.48 0.23 0.12 -0.04 2.88 3.68 1o8dA1 ASN 281 HB3 0.43 -0.04 0.18 -0.04 2.79 3.32 1o8dA1 ASN 281 HD21 0.26 0.45 0.11 -0.04 7.03 7.81 1o8dA1 ASN 281 HD22 0.46 0.03 0.02 -0.04 7.74 8.20 1o8dA1 ASN 282 H -0.10 0.40 0.34 -0.55 8.53 8.63 1o8dA1 ASN 282 HA -0.20 0.05 0.43 -0.75 4.76 4.29 1o8dA1 ASN 282 HB2 -1.51 0.04 0.09 -0.04 2.88 1.46 1o8dA1 ASN 282 HB3 -0.94 0.01 0.13 -0.04 2.79 1.95 1o8dA1 ASN 282 HD21 -1.47 0.53 0.16 -0.04 7.03 6.22 1o8dA1 ASN 282 HD22 -3.21 -0.01 -0.00 -0.04 7.74 4.47 1o8dA1 ILE 283 H -0.18 -0.00 -0.29 -0.55 8.25 7.24 1o8dA1 ILE 283 HA -0.26 0.08 0.67 -0.75 4.18 3.91 1o8dA1 ILE 283 HB -0.95 -0.04 0.03 -0.04 1.89 0.89 1o8dA1 ILE 283 HG12 -0.24 0.07 -0.14 -0.04 1.49 1.13 1o8dA1 ILE 283 HG13 -0.49 -0.06 -0.08 -0.04 1.21 0.54 1o8dA1 ILE 283 HG23 -1.36 0.01 -0.22 -0.04 0.93 -0.68 1o8dA1 ILE 283 HD13 -0.56 0.01 -0.12 -0.04 0.88 0.17 1o8dA1 THR 284 H -0.15 0.04 0.19 -0.55 8.28 7.81 1o8dA1 THR 284 HA 0.21 0.19 0.92 -0.75 4.39 4.96 1o8dA1 THR 284 HB 0.07 -0.00 0.08 -0.04 4.32 4.43 1o8dA1 THR 284 HG23 0.07 0.01 -0.16 -0.04 1.22 1.10 1o8dA1 LYS 285 H -0.20 0.07 0.25 -0.55 8.42 7.99 1o8dA1 LYS 285 HA 0.03 0.35 0.59 -0.75 4.32 4.54 1o8dA1 LYS 285 HB2 -0.08 0.02 0.15 -0.04 1.87 1.92 1o8dA1 LYS 285 HB3 -0.01 0.20 -0.00 -0.04 1.79 1.94 1o8dA1 LYS 285 HG2 -0.05 -0.03 -0.09 -0.04 1.46 1.24 1o8dA1 LYS 285 HG3 -0.13 -0.25 -0.05 -0.04 1.46 0.99 1o8dA1 LYS 285 HD2 -0.06 -0.02 0.00 -0.04 1.69 1.57 1o8dA1 LYS 285 HD3 -0.03 0.10 -0.02 -0.04 1.68 1.69 1o8dA1 LYS 285 HE2 -0.03 0.05 -0.01 -0.04 2.99 2.96 1o8dA1 LYS 285 HE3 -0.02 0.04 -0.02 -0.04 2.99 2.94 1o8dA1 PRO 286 HA -2.06 0.06 0.39 -0.51 4.44 2.33 1o8dA1 PRO 286 HB2 -0.26 -0.01 0.04 -0.04 2.28 2.02 1o8dA1 PRO 286 HB3 -0.41 0.11 0.13 -0.04 2.02 1.81 1o8dA1 PRO 286 HG2 -0.09 0.05 0.10 -0.04 2.03 2.04 1o8dA1 PRO 286 HG3 -0.14 0.08 -0.17 -0.04 2.03 1.76 1o8dA1 PRO 286 HD2 -0.12 0.07 0.21 -0.04 3.68 3.80 1o8dA1 PRO 286 HD3 -0.02 0.32 0.17 -0.04 3.65 4.07 1o8dA1 ALA 287 H -0.24 0.12 -0.37 -0.55 8.40 7.36 1o8dA1 ALA 287 HA -0.14 0.11 0.46 -0.75 4.34 4.01 1o8dA1 ALA 287 HB3 -0.10 0.02 0.06 -0.04 1.41 1.35 1o8dA1 ASP 288 H -0.25 0.44 -0.19 -0.55 8.40 7.85 1o8dA1 ASP 288 HA -0.11 0.10 0.58 -0.75 4.63 4.44 1o8dA1 ASP 288 HB2 -0.13 0.03 0.14 -0.04 2.71 2.71 1o8dA1 ASP 288 HB3 0.14 0.07 0.15 -0.04 2.70 3.01 1o8dA1 PHE 289 H -0.19 0.43 -0.35 -0.55 8.34 7.68 1o8dA1 PHE 289 HA -0.09 0.00 0.34 -0.75 4.62 4.12 1o8dA1 PHE 289 HB2 0.03 0.12 0.17 -0.04 3.15 3.43 1o8dA1 PHE 289 HB3 0.05 0.13 0.07 -0.04 3.06 3.27 1o8dA1 PHE 289 HD2 0.02 -0.04 -0.04 -0.04 7.28 7.18 1o8dA1 PHE 289 HE2 -0.33 0.04 -0.04 -0.04 7.38 7.01 1o8dA1 PHE 289 HZ 0.35 0.08 -0.12 -0.04 7.32 7.58 1o8dA1 SER 290 H 0.05 0.25 -0.15 -0.55 8.46 8.06 1o8dA1 SER 290 HA 0.02 0.07 0.50 -0.75 4.49 4.33 1o8dA1 SER 290 HB2 -0.01 0.02 0.05 -0.04 3.95 3.97 1o8dA1 SER 290 HB3 0.02 0.00 0.11 -0.04 3.93 4.02 1o8dA1 THR 291 H -0.13 0.13 -0.27 -0.55 8.28 7.47 1o8dA1 THR 291 HA -0.22 0.05 0.40 -0.75 4.39 3.87 1o8dA1 THR 291 HB -0.77 0.11 0.14 -0.04 4.32 3.76 1o8dA1 THR 291 HG23 -0.62 -0.00 0.01 -0.04 1.22 0.56 1o8dA1 TYR 292 H -0.09 0.36 -0.24 -0.55 8.29 7.76 1o8dA1 TYR 292 HA 0.01 0.23 0.94 -0.75 4.56 4.98 1o8dA1 TYR 292 HB2 -0.15 -0.03 0.01 -0.04 3.06 2.85 1o8dA1 TYR 292 HB3 -0.12 0.05 0.25 -0.04 2.98 3.12 1o8dA1 TYR 292 HD2 -0.08 0.03 -0.03 -0.04 7.15 7.03 1o8dA1 TYR 292 HE2 -0.05 0.01 -0.02 -0.04 6.85 6.75 1o8dA1 SER 293 H -0.00 0.29 -0.26 -0.55 8.46 7.94 1o8dA1 SER 293 HA -0.01 0.07 0.35 -0.75 4.49 4.14 1o8dA1 SER 293 HB2 0.03 -0.04 0.06 -0.04 3.95 3.96 1o8dA1 SER 293 HB3 -0.01 -0.03 0.18 -0.04 3.93 4.03 1o8dA1 ILE 294 H -0.05 0.59 0.11 -0.55 8.25 8.35 1o8dA1 ILE 294 HA -0.35 0.26 0.83 -0.75 4.18 4.17 1o8dA1 ILE 294 HB -0.37 -0.10 0.13 -0.04 1.89 1.50 1o8dA1 ILE 294 HG12 -0.06 0.04 -0.15 -0.04 1.49 1.28 1o8dA1 ILE 294 HG13 -0.31 -0.07 -0.11 -0.04 1.21 0.67 1o8dA1 ILE 294 HG23 -1.05 -0.01 -0.13 -0.04 0.93 -0.30 1o8dA1 ILE 294 HD13 -0.18 0.02 -0.31 -0.04 0.88 0.37 1o8dA1 THR 295 H -0.51 0.63 0.40 -0.55 8.28 8.26 1o8dA1 THR 295 HA -0.18 0.13 0.83 -0.75 4.39 4.41 1o8dA1 THR 295 HB -0.23 -0.01 0.03 -0.04 4.32 4.07 1o8dA1 THR 295 HG23 -0.07 0.00 -0.13 -0.04 1.22 0.98 1o8dA1 TRP 296 H 0.06 0.27 0.19 -0.55 7.97 7.94 1o8dA1 TRP 296 HA -0.10 0.06 1.00 -0.75 4.62 4.82 1o8dA1 TRP 296 HB2 -0.03 0.03 0.05 -0.04 3.23 3.24 1o8dA1 TRP 296 HB3 -0.03 0.03 0.00 -0.04 3.23 3.19 1o8dA1 TRP 296 HD1 -0.09 0.07 -0.10 -0.04 7.22 7.05 1o8dA1 TRP 296 HE1 -1.73 0.05 -0.13 -0.04 10.20 8.35 1o8dA1 TRP 296 HE3 -0.09 0.08 0.08 -0.04 7.59 7.62 1o8dA1 TRP 296 HZ2 -0.35 0.08 -0.17 -0.04 7.44 6.97 1o8dA1 TRP 296 HZ3 -0.18 0.20 -0.02 -0.04 7.13 7.09 1o8dA1 TRP 296 HH2 -0.18 0.04 -0.02 -0.04 7.19 6.99 1o8dA1 THR 297 H 0.13 0.22 0.20 -0.55 8.28 8.29 1o8dA1 THR 297 HA 0.04 0.16 0.82 -0.75 4.39 4.66 1o8dA1 THR 297 HB -0.03 -0.01 0.13 -0.04 4.32 4.37 1o8dA1 THR 297 HG23 -0.03 0.01 -0.22 -0.04 1.22 0.94 1o8dA1 ALA 298 H -0.06 0.10 0.11 -0.55 8.40 8.01 1o8dA1 ALA 298 HA -0.77 0.11 0.65 -0.75 4.34 3.57 1o8dA1 ALA 298 HB3 0.00 0.01 0.07 -0.04 1.41 1.46 1o8dA1 ASP 299 H -0.60 0.33 0.19 -0.55 8.40 7.77 1o8dA1 ASP 299 HA -0.10 0.18 0.75 -0.75 4.63 4.72 1o8dA1 ASP 299 HB2 -0.28 0.07 -0.14 -0.04 2.71 2.32 1o8dA1 ASP 299 HB3 -0.10 0.17 0.01 -0.04 2.70 2.73 1o8dA1 THR 300 H 0.05 0.15 0.12 -0.55 8.28 8.06 1o8dA1 THR 300 HA 0.06 0.09 0.42 -0.75 4.39 4.21 1o8dA1 THR 300 HB 0.05 0.03 0.09 -0.04 4.32 4.45 1o8dA1 THR 300 HG23 0.03 0.00 0.04 -0.04 1.22 1.25 1o8dA1 LYS 301 H 0.14 -0.04 -0.31 -0.55 8.42 7.65 1o8dA1 LYS 301 HA 0.12 0.25 0.86 -0.75 4.32 4.80 1o8dA1 LYS 301 HB2 0.15 -0.13 -0.05 -0.04 1.87 1.80 1o8dA1 LYS 301 HB3 0.16 0.03 -0.13 -0.04 1.79 1.81 1o8dA1 LYS 301 HG2 0.09 0.07 0.04 -0.04 1.46 1.61 1o8dA1 LYS 301 HG3 0.08 0.00 -0.12 -0.04 1.46 1.38 1o8dA1 LYS 301 HD2 0.10 -0.01 -0.46 -0.04 1.69 1.28 1o8dA1 LYS 301 HD3 0.06 0.03 -0.11 -0.04 1.68 1.62 1o8dA1 LYS 301 HE2 0.08 -0.04 -0.10 -0.04 2.99 2.88 1o8dA1 LYS 301 HE3 0.14 -0.13 -0.14 -0.04 2.99 2.82 1o8dA1 PRO 302 HA 0.08 0.03 0.46 -0.51 4.44 4.50 1o8dA1 PRO 302 HB2 0.30 0.06 0.11 -0.04 2.28 2.70 1o8dA1 PRO 302 HB3 0.19 0.03 0.11 -0.04 2.02 2.31 1o8dA1 PRO 302 HG2 0.09 0.10 0.16 -0.04 2.03 2.34 1o8dA1 PRO 302 HG3 0.08 0.03 0.13 -0.04 2.03 2.23 1o8dA1 PRO 302 HD2 0.11 0.08 0.26 -0.04 3.68 4.09 1o8dA1 PRO 302 HD3 0.10 0.18 0.22 -0.04 3.65 4.11 1o8dA1 TYR 303 H -0.41 0.25 0.30 -0.55 8.29 7.88 1o8dA1 TYR 303 HA 0.07 0.17 0.76 -0.75 4.56 4.82 1o8dA1 TYR 303 HB2 -0.03 -0.01 0.07 -0.04 3.06 3.05 1o8dA1 TYR 303 HB3 0.02 0.01 -0.10 -0.04 2.98 2.87 1o8dA1 TYR 303 HD2 -0.00 0.21 -0.14 -0.04 7.15 7.17 1o8dA1 TYR 303 HE2 -0.01 0.04 0.00 -0.04 6.85 6.85 1o8dA1 VAL 304 H -0.02 0.52 0.27 -0.55 8.24 8.46 1o8dA1 VAL 304 HA -0.33 0.14 0.91 -0.75 4.13 4.10 1o8dA1 VAL 304 HB -0.22 -0.01 0.15 -0.04 2.12 1.99 1o8dA1 VAL 304 HG13 -0.12 0.01 -0.06 -0.04 0.97 0.76 1o8dA1 VAL 304 HG23 -1.07 0.00 -0.14 -0.04 0.95 -0.30 1o8dA1 ASN 305 H -0.03 0.16 0.18 -0.55 8.53 8.30 1o8dA1 ASN 305 HA 0.11 0.21 0.97 -0.75 4.76 5.30 1o8dA1 ASN 305 HB2 -0.13 -0.01 0.10 -0.04 2.88 2.79 1o8dA1 ASN 305 HB3 -0.76 -0.05 0.06 -0.04 2.79 2.00 1o8dA1 ASN 305 HD21 0.20 0.45 0.07 -0.04 7.03 7.70 1o8dA1 ASN 305 HD22 0.19 -0.06 -0.05 -0.04 7.74 7.78 1o8dA1 ALA 306 H -0.42 0.44 0.15 -0.55 8.40 8.02 1o8dA1 ALA 306 HA 0.10 0.19 0.81 -0.75 4.34 4.69 1o8dA1 ALA 306 HB3 -0.54 0.02 0.09 -0.04 1.41 0.94 1o8dA1 ASP 307 H -0.64 0.22 -0.56 -0.55 8.40 6.87 1o8dA1 ASP 307 HA -0.70 0.14 0.48 -0.75 4.63 3.79 1o8dA1 ASP 307 HB2 -0.32 0.06 0.04 -0.04 2.71 2.45 1o8dA1 ASP 307 HB3 -1.48 -0.00 0.03 -0.04 2.70 1.20 1o8dA1 SER 308 H -0.04 0.06 -0.35 -0.55 8.46 7.58 1o8dA1 SER 308 HA 0.02 0.15 0.62 -0.75 4.49 4.53 1o8dA1 SER 308 HB2 0.03 -0.03 -0.06 -0.04 3.95 3.86 1o8dA1 SER 308 HB3 0.01 0.05 0.04 -0.04 3.93 3.99 1o8dA1 TRP 309 H 0.23 0.09 -0.49 -0.55 7.97 7.26 1o8dA1 TRP 309 HA 0.09 0.03 0.24 -0.75 4.62 4.23 1o8dA1 TRP 309 HB2 0.27 0.00 -0.30 -0.04 3.23 3.16 1o8dA1 TRP 309 HB3 0.01 0.05 -0.10 -0.04 3.23 3.15 1o8dA1 TRP 309 HD1 0.04 0.12 -0.28 -0.04 7.22 7.06 1o8dA1 TRP 309 HE1 0.04 0.14 -0.10 -0.04 10.20 10.23 1o8dA1 TRP 309 HE3 0.25 0.25 -0.01 -0.04 7.59 8.03 1o8dA1 TRP 309 HZ2 -0.08 -0.04 -0.05 -0.04 7.44 7.23 1o8dA1 TRP 309 HZ3 -0.26 -0.06 -0.09 -0.04 7.13 6.68 1o8dA1 TRP 309 HH2 -1.19 -0.01 -0.11 -0.04 7.19 5.84 1o8dA1 THR 310 H 0.08 0.07 -0.14 -0.55 8.28 7.74 1o8dA1 THR 310 HA 0.02 0.20 0.84 -0.75 4.39 4.70 1o8dA1 THR 310 HB 0.01 0.05 0.06 -0.04 4.32 4.40 1o8dA1 THR 310 HG23 0.05 0.05 -0.19 -0.04 1.22 1.09 1o8dA1 SER 311 H 0.00 0.15 0.19 -0.55 8.46 8.26 1o8dA1 SER 311 HA 0.06 0.08 0.59 -0.75 4.49 4.47 1o8dA1 SER 311 HB2 -0.01 0.02 0.24 -0.04 3.95 4.15 1o8dA1 SER 311 HB3 -0.01 0.15 0.27 -0.04 3.93 4.30 1o8dA1 THR 312 H -0.36 0.35 0.38 -0.55 8.28 8.11 1o8dA1 THR 312 HA -0.21 0.20 0.89 -0.75 4.39 4.52 1o8dA1 THR 312 HB -0.45 0.02 0.19 -0.04 4.32 4.03 1o8dA1 THR 312 HG23 -0.50 0.03 -0.05 -0.04 1.22 0.66 1o8dA1 GLY 313 H -0.13 0.27 0.04 -0.55 8.43 8.06 1o8dA1 GLY 313 HA2 -0.08 0.10 0.40 -0.51 4.01 3.92 1o8dA1 GLY 313 HA3 -0.09 0.03 0.35 -0.51 4.01 3.79 1o8dA1 THR 314 H -0.00 0.17 0.10 -0.55 8.28 8.00 1o8dA1 THR 314 HA 0.05 0.20 0.85 -0.75 4.39 4.73 1o8dA1 THR 314 HB 0.03 -0.03 0.07 -0.04 4.32 4.35 1o8dA1 THR 314 HG23 -0.00 0.00 -0.15 -0.04 1.22 1.02 1o8dA1 PHE 315 H 0.12 0.28 0.10 -0.55 8.34 8.28 1o8dA1 PHE 315 HA 0.01 0.15 0.58 -0.75 4.62 4.61 1o8dA1 PHE 315 HB2 0.02 -0.02 -0.32 -0.04 3.15 2.79 1o8dA1 PHE 315 HB3 -0.01 -0.02 -0.05 -0.04 3.06 2.94 1o8dA1 PHE 315 HD2 -0.01 0.07 -0.21 -0.04 7.28 7.10 1o8dA1 PHE 315 HE2 0.04 0.03 -0.13 -0.04 7.38 7.28 1o8dA1 PHE 315 HZ 0.23 -0.06 -0.21 -0.04 7.32 7.24 1o8dA1 PRO 316 HA -0.08 0.02 0.41 -0.51 4.44 4.28 1o8dA1 PRO 316 HB2 -0.22 0.09 -0.10 -0.04 2.28 2.01 1o8dA1 PRO 316 HB3 -0.12 0.01 0.07 -0.04 2.02 1.94 1o8dA1 PRO 316 HG2 -0.32 0.06 0.01 -0.04 2.03 1.73 1o8dA1 PRO 316 HG3 -0.20 0.03 0.00 -0.04 2.03 1.81 1o8dA1 PRO 316 HD2 -1.49 0.11 0.08 -0.04 3.68 2.34 1o8dA1 PRO 316 HD3 -0.52 0.14 0.11 -0.04 3.65 3.34 1o8dA1 THR 317 H -0.03 0.07 0.11 -0.55 8.28 7.88 1o8dA1 THR 317 HA 0.02 0.04 0.39 -0.75 4.39 4.09 1o8dA1 THR 317 HB -0.01 0.08 -0.02 -0.04 4.32 4.33 1o8dA1 THR 317 HG23 -0.00 -0.01 0.05 -0.04 1.22 1.23 1o8dA1 VAL 318 H -0.01 0.10 0.15 -0.55 8.24 7.93 1o8dA1 VAL 318 HA -0.10 0.01 0.45 -0.75 4.13 3.73 1o8dA1 VAL 318 HB -0.12 0.02 0.16 -0.04 2.12 2.14 1o8dA1 VAL 318 HG13 -1.09 -0.04 -0.11 -0.04 0.97 -0.32 1o8dA1 VAL 318 HG23 -0.29 0.01 0.03 -0.04 0.95 0.66 1o8dA1 ALA 319 H -0.04 0.12 0.15 -0.55 8.40 8.09 1o8dA1 ALA 319 HA -0.00 0.09 0.34 -0.75 4.34 4.01 1o8dA1 ALA 319 HB3 0.17 0.00 0.08 -0.04 1.41 1.62 1o8dA1 TYR 320 H -0.63 0.11 -0.56 -0.55 8.29 6.66 1o8dA1 TYR 320 HA 0.02 0.20 0.87 -0.75 4.56 4.89 1o8dA1 TYR 320 HB2 -0.01 -0.01 -0.08 -0.04 3.06 2.91 1o8dA1 TYR 320 HB3 -0.04 0.08 -0.26 -0.04 2.98 2.73 1o8dA1 TYR 320 HD2 -0.12 0.09 -0.55 -0.04 7.15 6.52 1o8dA1 TYR 320 HE2 -1.18 0.05 -0.18 -0.04 6.85 5.50 1o8dA1 ASN 321 H 0.19 0.11 0.08 -0.55 8.53 8.37 1o8dA1 ASN 321 HA 0.09 0.15 0.60 -0.75 4.76 4.85 1o8dA1 ASN 321 HB2 0.08 -0.04 0.11 -0.04 2.88 2.99 1o8dA1 ASN 321 HB3 0.05 0.02 -0.07 -0.04 2.79 2.75 1o8dA1 ASN 321 HD21 0.01 0.00 -0.03 -0.04 7.03 6.97 1o8dA1 ASN 321 HD22 0.02 -0.01 -0.04 -0.04 7.74 7.67 1o8dA1 TYR 322 H -0.04 0.36 0.23 -0.55 8.29 8.28 1o8dA1 TYR 322 HA 0.04 0.07 0.45 -0.75 4.56 4.37 1o8dA1 TYR 322 HB2 -0.10 0.01 0.03 -0.04 3.06 2.95 1o8dA1 TYR 322 HB3 0.16 0.10 -0.33 -0.04 2.98 2.87 1o8dA1 TYR 322 HD2 -0.63 0.06 -0.18 -0.04 7.15 6.35 1o8dA1 TYR 322 HE2 -0.28 -0.01 -0.03 -0.04 6.85 6.49 1o8dA1 SER 323 H 0.07 0.23 0.01 -0.55 8.46 8.22 1o8dA1 SER 323 HA -0.29 0.20 0.82 -0.75 4.49 4.47 1o8dA1 SER 323 HB2 -0.05 0.04 0.05 -0.04 3.95 3.95 1o8dA1 SER 323 HB3 -0.08 0.01 -0.11 -0.04 3.93 3.71 1o8dA1 PRO 324 HA 0.22 0.07 0.66 -0.51 4.44 4.88 1o8dA1 PRO 324 HB2 0.13 0.18 0.05 -0.04 2.28 2.60 1o8dA1 PRO 324 HB3 0.19 -0.01 0.07 -0.04 2.02 2.22 1o8dA1 PRO 324 HG2 -0.00 0.01 0.06 -0.04 2.03 2.05 1o8dA1 PRO 324 HG3 0.05 0.01 0.01 -0.04 2.03 2.06 1o8dA1 PRO 324 HD2 -0.29 0.11 0.17 -0.04 3.68 3.63 1o8dA1 PRO 324 HD3 -0.46 0.11 -0.09 -0.04 3.65 3.18 1o8dA1 VAL 325 H 0.14 0.11 0.17 -0.55 8.24 8.11 1o8dA1 VAL 325 HA 0.05 0.13 0.71 -0.75 4.13 4.27 1o8dA1 VAL 325 HB 0.04 -0.07 0.10 -0.04 2.12 2.15 1o8dA1 VAL 325 HG13 0.07 0.02 -0.23 -0.04 0.97 0.79 1o8dA1 VAL 325 HG23 0.07 0.04 -0.14 -0.04 0.95 0.89 1o8dA1 SER 326 H 0.05 0.12 0.14 -0.55 8.46 8.22 1o8dA1 SER 326 HA 0.08 0.21 0.61 -0.75 4.49 4.63 1o8dA1 SER 326 HB2 0.09 -0.01 0.13 -0.04 3.95 4.12 1o8dA1 SER 326 HB3 0.06 0.12 0.13 -0.04 3.93 4.20 1o8dA1 ALA 327 H 0.13 0.27 0.18 -0.55 8.40 8.43 1o8dA1 ALA 327 HA 0.18 0.16 0.16 -0.75 4.34 4.08 1o8dA1 ALA 327 HB3 0.22 0.03 -0.03 -0.04 1.41 1.59 1o8dA1 GLN 328 H 0.19 0.06 -0.28 -0.55 8.47 7.89 1o8dA1 GLN 328 HA 0.16 0.12 0.48 -0.75 4.36 4.37 1o8dA1 GLN 328 HB2 0.22 0.01 0.07 -0.04 2.15 2.40 1o8dA1 GLN 328 HB3 0.10 -0.02 0.03 -0.04 2.02 2.08 1o8dA1 GLN 328 HG2 0.08 0.03 -0.02 -0.04 2.40 2.44 1o8dA1 GLN 328 HG3 0.01 0.06 -0.19 -0.04 2.39 2.22 1o8dA1 GLN 328 HE21 -0.13 0.03 -0.00 -0.04 6.97 6.83 1o8dA1 GLN 328 HE22 -0.08 0.04 -0.01 -0.04 7.69 7.59 1o8dA1 CYS 329 H 0.05 0.09 -0.25 -0.55 8.50 7.85 1o8dA1 CYS 329 HA -0.04 0.15 0.43 -0.75 4.58 4.37 1o8dA1 CYS 329 HB2 0.02 -0.04 0.11 -0.04 2.97 3.01 1o8dA1 CYS 329 HB3 0.02 0.08 0.06 -0.04 2.97 3.09 1o8dA1 VAL 330 H 0.01 0.36 -0.25 -0.55 8.24 7.81 1o8dA1 VAL 330 HA -0.06 0.02 0.38 -0.75 4.13 3.72 1o8dA1 VAL 330 HB -0.07 0.07 -0.03 -0.04 2.12 2.05 1o8dA1 VAL 330 HG13 0.01 0.01 -0.06 -0.04 0.97 0.89 1o8dA1 VAL 330 HG23 0.00 0.05 -0.22 -0.04 0.95 0.73 1o8dA1 LYS 331 H -0.23 0.31 -0.35 -0.55 8.42 7.60 1o8dA1 LYS 331 HA -0.58 0.01 0.26 -0.75 4.32 3.26 1o8dA1 LYS 331 HB2 -1.92 -0.04 0.10 -0.04 1.87 -0.03 1o8dA1 LYS 331 HB3 -0.90 0.13 0.17 -0.04 1.79 1.16 1o8dA1 LYS 331 HG2 -1.78 -0.06 -0.03 -0.04 1.46 -0.46 1o8dA1 LYS 331 HG3 -0.70 0.05 -0.24 -0.04 1.46 0.52 1o8dA1 LYS 331 HD2 -0.72 0.04 0.07 -0.04 1.69 1.04 1o8dA1 LYS 331 HD3 -1.55 -0.05 -0.05 -0.04 1.68 -0.01 1o8dA1 LYS 331 HE2 -0.32 0.03 -0.04 -0.04 2.99 2.61 1o8dA1 LYS 331 HE3 -0.24 -0.01 -0.04 -0.04 2.99 2.66 1o8dA1 ASP 332 H -0.24 0.43 -0.15 -0.55 8.40 7.89 1o8dA1 ASP 332 HA -0.19 0.03 0.45 -0.75 4.63 4.16 1o8dA1 ASP 332 HB2 -0.09 -0.00 0.16 -0.04 2.71 2.74 1o8dA1 ASP 332 HB3 -0.07 0.01 -0.02 -0.04 2.70 2.57 1o8dA1 LYS 333 H -0.09 0.63 -0.00 -0.55 8.42 8.40 1o8dA1 LYS 333 HA 0.00 0.19 0.95 -0.75 4.32 4.71 1o8dA1 LYS 333 HB2 -0.02 0.12 0.07 -0.04 1.87 2.00 1o8dA1 LYS 333 HB3 0.07 -0.09 -0.15 -0.04 1.79 1.59 1o8dA1 LYS 333 HG2 0.06 0.11 -0.08 -0.04 1.46 1.50 1o8dA1 LYS 333 HG3 0.16 -0.05 -0.01 -0.04 1.46 1.52 1o8dA1 LYS 333 HD2 -0.01 0.01 -0.62 -0.04 1.69 1.02 1o8dA1 LYS 333 HD3 -0.01 -0.00 -0.09 -0.04 1.68 1.54 1o8dA1 LYS 333 HE2 0.03 0.20 0.03 -0.04 2.99 3.21 1o8dA1 LYS 333 HE3 0.03 -0.06 -0.02 -0.04 2.99 2.89 1o8dA1 LEU 334 H -0.09 0.40 0.11 -0.55 8.37 8.24 1o8dA1 LEU 334 HA 0.09 -0.06 0.31 -0.75 4.35 3.94 1o8dA1 LEU 334 HB2 -0.08 -0.11 0.18 -0.04 1.64 1.59 1o8dA1 LEU 334 HB3 -0.22 0.12 0.07 -0.04 1.64 1.56 1o8dA1 LEU 334 HG -0.06 -0.04 -0.24 -0.04 1.64 1.26 1o8dA1 LEU 334 HD13 0.09 0.03 0.11 -0.04 0.93 1.11 1o8dA1 LEU 334 HD23 -0.12 0.01 -0.26 -0.04 0.89 0.48 1o8dA1 PRO 335 HA -0.23 0.01 0.36 -0.51 4.44 4.07 1o8dA1 PRO 335 HB2 -0.18 0.06 -0.04 -0.04 2.28 2.07 1o8dA1 PRO 335 HB3 -0.26 -0.03 0.06 -0.04 2.02 1.75 1o8dA1 PRO 335 HG2 -0.37 0.09 -0.02 -0.04 2.03 1.69 1o8dA1 PRO 335 HG3 -0.94 -0.04 0.00 -0.04 2.03 1.01 1o8dA1 PRO 335 HD2 -0.20 0.18 -0.47 -0.04 3.68 3.15 1o8dA1 PRO 335 HD3 -0.34 0.18 -0.03 -0.04 3.65 3.42 1o8dA1 GLY 336 H 0.01 0.55 -0.35 -0.55 8.43 8.10 1o8dA1 GLY 336 HA2 -0.11 0.09 0.56 -0.51 4.01 4.04 1o8dA1 GLY 336 HA3 -0.13 -0.02 0.29 -0.51 4.01 3.65 1o8dA1 TYR 337 H 0.21 0.55 -0.10 -0.55 8.29 8.39 1o8dA1 TYR 337 HA 0.04 0.15 0.88 -0.75 4.56 4.89 1o8dA1 TYR 337 HB2 0.17 0.02 0.04 -0.04 3.06 3.25 1o8dA1 TYR 337 HB3 0.16 0.04 -0.05 -0.04 2.98 3.09 1o8dA1 TYR 337 HD2 -0.01 0.10 -0.50 -0.04 7.15 6.70 1o8dA1 TYR 337 HE2 -0.01 0.03 -0.15 -0.04 6.85 6.68 1o8dA1 ALA 338 H 0.14 0.24 0.04 -0.55 8.40 8.29 1o8dA1 ALA 338 HA 0.17 0.14 0.72 -0.75 4.34 4.62 1o8dA1 ALA 338 HB3 0.09 -0.00 -0.12 -0.04 1.41 1.33 1o8dA1 GLY 339 H 0.08 0.65 0.32 -0.55 8.43 8.93 1o8dA1 GLY 339 HA2 0.12 0.03 0.09 -0.51 4.01 3.74 1o8dA1 GLY 339 HA3 0.13 0.16 0.67 -0.51 4.01 4.46 1o8dA1 VAL 340 H 0.08 0.09 0.02 -0.55 8.24 7.87 1o8dA1 VAL 340 HA 0.03 0.17 0.72 -0.75 4.13 4.29 1o8dA1 VAL 340 HB 0.01 -0.01 0.05 -0.04 2.12 2.12 1o8dA1 VAL 340 HG13 0.03 -0.04 -0.34 -0.04 0.97 0.58 1o8dA1 VAL 340 HG23 0.03 0.01 -0.07 -0.04 0.95 0.88 1o8dA1 GLY 341 H -0.02 0.14 0.20 -0.55 8.43 8.20 1o8dA1 GLY 341 HA2 -0.04 -0.04 0.40 -0.51 4.01 3.82 1o8dA1 GLY 341 HA3 -0.03 0.12 0.47 -0.51 4.01 4.06 1o8dA1 LYS 342 H -0.06 0.08 -0.29 -0.55 8.42 7.59 1o8dA1 LYS 342 HA -0.10 0.26 0.75 -0.75 4.32 4.47 1o8dA1 LYS 342 HB2 -0.06 -0.06 -0.11 -0.04 1.87 1.60 1o8dA1 LYS 342 HB3 -0.10 0.07 0.09 -0.04 1.79 1.81 1o8dA1 LYS 342 HG2 0.03 -0.04 -0.72 -0.04 1.46 0.69 1o8dA1 LYS 342 HG3 0.06 0.07 -0.75 -0.04 1.46 0.80 1o8dA1 LYS 342 HD2 -0.11 0.14 -0.10 -0.04 1.69 1.57 1o8dA1 LYS 342 HD3 -0.06 -0.05 -0.41 -0.04 1.68 1.12 1o8dA1 LYS 342 HE2 -0.04 0.06 -0.31 -0.04 2.99 2.65 1o8dA1 LYS 342 HE3 -0.08 -0.12 -0.06 -0.04 2.99 2.69 1o8dA1 ASN 343 H -0.11 -0.03 -0.14 -0.55 8.53 7.71 1o8dA1 ASN 343 HA -0.12 -0.01 0.28 -0.75 4.76 4.16 1o8dA1 ASN 343 HB2 -0.11 0.19 -0.23 -0.04 2.88 2.70 1o8dA1 ASN 343 HB3 -0.09 0.00 0.18 -0.04 2.79 2.84 1o8dA1 ASN 343 HD21 -0.05 -0.02 0.00 -0.04 7.03 6.92 1o8dA1 ASN 343 HD22 -0.07 0.01 0.03 -0.04 7.74 7.68 1o8dA1 LEU 344 H -0.37 -0.03 -0.25 -0.55 8.37 7.18 1o8dA1 LEU 344 HA -1.54 0.07 0.24 -0.75 4.35 2.36 1o8dA1 LEU 344 HB2 -0.23 0.16 0.06 -0.04 1.64 1.59 1o8dA1 LEU 344 HB3 -0.35 -0.01 0.12 -0.04 1.64 1.35 1o8dA1 LEU 344 HG -0.19 -0.13 -0.39 -0.04 1.64 0.89 1o8dA1 LEU 344 HD13 -0.12 0.00 -0.08 -0.04 0.93 0.69 1o8dA1 LEU 344 HD23 -0.25 -0.00 0.02 -0.04 0.89 0.62 1o8dA1 ALA 345 H -0.27 0.31 -0.41 -0.55 8.40 7.48 1o8dA1 ALA 345 HA -0.07 -0.02 0.36 -0.75 4.34 3.86 1o8dA1 ALA 345 HB3 -0.06 0.01 0.08 -0.04 1.41 1.40 1o8dA1 THR 346 H 0.05 0.11 0.18 -0.55 8.28 8.07 1o8dA1 THR 346 HA -0.39 0.22 0.95 -0.75 4.39 4.42 1o8dA1 THR 346 HB 0.02 -0.01 -0.05 -0.04 4.32 4.24 1o8dA1 THR 346 HG23 -0.10 0.05 -0.10 -0.04 1.22 1.02 1o8dA1 LEU 347 H -0.00 0.18 0.09 -0.55 8.37 8.09 1o8dA1 LEU 347 HA -0.75 0.10 0.62 -0.75 4.35 3.56 1o8dA1 LEU 347 HB2 -0.61 0.07 0.00 -0.04 1.64 1.06 1o8dA1 LEU 347 HB3 -0.08 -0.04 0.14 -0.04 1.64 1.63 1o8dA1 LEU 347 HG -0.08 -0.08 -0.31 -0.04 1.64 1.12 1o8dA1 LEU 347 HD13 -0.44 0.02 -0.13 -0.04 0.93 0.34 1o8dA1 LEU 347 HD23 -0.05 0.01 -0.18 -0.04 0.89 0.63 1o8dA1 THR 348 H -0.12 0.23 0.21 -0.55 8.28 8.05 1o8dA1 THR 348 HA 0.02 0.22 0.81 -0.75 4.39 4.70 1o8dA1 THR 348 HB 0.01 0.12 -0.05 -0.04 4.32 4.36 1o8dA1 THR 348 HG23 0.01 -0.03 0.02 -0.04 1.22 1.19 1o8dA1 SER 349 H 0.02 0.23 0.10 -0.55 8.46 8.27 1o8dA1 SER 349 HA 0.02 0.06 0.37 -0.75 4.49 4.18 1o8dA1 SER 349 HB2 0.02 0.05 0.06 -0.04 3.95 4.03 1o8dA1 SER 349 HB3 0.02 0.03 0.10 -0.04 3.93 4.04 1o8dA1 THR 350 H 0.01 -0.00 -0.45 -0.55 8.28 7.29 1o8dA1 THR 350 HA 0.01 0.08 0.33 -0.75 4.39 4.06 1o8dA1 THR 350 HB 0.02 -0.00 -0.00 -0.04 4.32 4.30 1o8dA1 THR 350 HG23 0.02 0.02 -0.05 -0.04 1.22 1.17 1o8dA1 ALA 351 H 0.01 0.31 -0.23 -0.55 8.40 7.94 1o8dA1 ALA 351 HA 0.04 0.13 0.58 -0.75 4.34 4.34 1o8dA1 ALA 351 HB3 0.06 -0.01 0.08 -0.04 1.41 1.51 1o8dA1 CYS 352 H 0.01 0.24 -0.56 -0.55 8.50 7.64 1o8dA1 CYS 352 HA 0.00 -0.02 0.35 -0.75 4.58 4.16 1o8dA1 CYS 352 HB2 0.01 0.20 0.13 -0.04 2.97 3.28 1o8dA1 CYS 352 HB3 0.01 -0.14 0.07 -0.04 2.97 2.87