============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 53 rings ring int. center anis. iso. HIS 6 0.900 23.776 42.987 -17.160 -99.200 -91.000 PHE 15 1.000 4.023 33.719 -5.867 -99.200 -91.000 PHE 24 1.000 12.896 36.037 -0.830 -99.200 -91.000 HIS 32 0.900 21.543 36.185 2.222 -99.200 -91.000 PHE 34 1.000 20.365 33.384 -3.660 -99.200 -91.000 TRP 65 1.040 -5.607 11.100 24.216 -99.200 -91.000 TRP6 65 1.020 -3.727 11.681 22.910 -99.200 -91.000 TYR 68 0.840 -3.316 14.740 17.200 -99.200 -91.000 PHE 72 1.000 -0.509 11.341 14.408 -99.200 -91.000 PHE 84 1.000 13.225 5.357 11.782 -99.200 -91.000 TRP 85 1.040 14.558 1.377 18.810 -99.200 -91.000 TRP6 85 1.020 13.158 2.126 20.568 -99.200 -91.000 TYR 88 0.840 17.292 3.823 9.409 -99.200 -91.000 TRP 96 1.040 19.762 7.466 25.448 -99.200 -91.000 TRP6 96 1.020 19.241 5.218 25.983 -99.200 -91.000 TYR 99 0.840 23.139 15.601 19.378 -99.200 -91.000 TRP 116 1.040 8.889 5.785 12.365 -99.200 -91.000 TRP6 116 1.020 6.699 5.007 12.819 -99.200 -91.000 PHE 134 1.000 7.337 36.241 -2.471 -99.200 -91.000 TYR 136 0.840 -1.371 33.544 6.014 -99.200 -91.000 TYR 142 0.840 8.095 30.986 10.814 -99.200 -91.000 PHE 143 1.000 5.048 30.399 7.019 -99.200 -91.000 PHE 150 1.000 13.653 25.426 -0.549 -99.200 -91.000 PHE 168 1.000 -1.027 21.000 1.668 -99.200 -91.000 TYR 174 0.840 13.369 9.339 6.607 -99.200 -91.000 PHE 177 1.000 14.891 19.436 12.091 -99.200 -91.000 TYR 182 0.840 19.694 22.951 6.280 -99.200 -91.000 TYR 185 0.840 17.516 24.851 16.737 -99.200 -91.000 PHE 189 1.000 23.956 11.364 14.987 -99.200 -91.000 HIS 194 0.900 27.580 17.452 0.686 -99.200 -91.000 TRP 198 1.040 13.618 14.802 1.781 -99.200 -91.000 TRP6 198 1.020 14.267 17.082 1.724 -99.200 -91.000 TYR 210 0.840 13.622 21.784 17.119 -99.200 -91.000 PHE 211 1.000 12.540 16.378 21.286 -99.200 -91.000 HIS 214 0.900 14.275 24.206 20.411 -99.200 -91.000 TRP 216 1.040 15.347 14.872 26.437 -99.200 -91.000 TRP6 216 1.020 13.057 14.293 26.293 -99.200 -91.000 PHE 237 1.000 1.606 24.281 24.215 -99.200 -91.000 TYR 241 0.840 -2.540 25.395 37.039 -99.200 -91.000 HIS 260 0.900 10.491 17.590 37.480 -99.200 -91.000 TYR 274 0.840 -13.087 16.688 30.024 -99.200 -91.000 TYR 276 0.840 -8.387 16.836 34.844 -99.200 -91.000 TRP 277 1.040 -2.095 12.671 31.041 -99.200 -91.000 TRP6 277 1.020 -0.544 10.890 30.909 -99.200 -91.000 TYR 278 0.840 0.554 15.988 39.101 -99.200 -91.000 PHE 283 1.000 3.102 17.180 26.876 -99.200 -91.000 TYR 284 0.840 7.264 25.140 27.077 -99.200 -91.000 TYR 289 0.840 10.389 18.177 15.814 -99.200 -91.000 HIS 291 0.900 5.136 26.262 18.607 -99.200 -91.000 HIS 294 0.900 -5.564 16.508 21.477 -99.200 -91.000 TYR 295 0.840 4.136 16.985 17.257 -99.200 -91.000 TRP 300 1.040 6.106 10.189 26.879 -99.200 -91.000 TRP6 300 1.020 4.569 10.269 28.664 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d0mA1 MET 40 HA -0.01 -0.03 0.17 -0.75 4.52 3.90 1d0mA1 VAL 41 H -0.01 0.10 0.08 -0.55 8.24 7.86 1d0mA1 VAL 41 HA -0.01 0.06 0.52 -0.75 4.13 3.94 1d0mA1 VAL 41 HB -0.01 -0.02 0.12 -0.04 2.12 2.17 1d0mA1 VAL 41 HG13 -0.01 -0.00 -0.06 -0.04 0.97 0.86 1d0mA1 VAL 41 HG23 -0.00 0.01 0.06 -0.04 0.95 0.97 1d0mA1 GLU 42 H -0.03 0.20 0.10 -0.55 8.60 8.33 1d0mA1 GLU 42 HA -0.05 0.19 0.93 -0.75 4.29 4.60 1d0mA1 GLU 42 HB2 -0.02 0.03 0.14 -0.04 2.09 2.19 1d0mA1 GLU 42 HB3 -0.03 -0.06 0.02 -0.04 1.99 1.88 1d0mA1 GLU 42 HG2 -0.02 0.14 -0.37 -0.04 2.34 2.06 1d0mA1 GLU 42 HG3 -0.01 -0.01 -0.06 -0.04 2.34 2.21 1d0mA1 PRO 43 HA -0.15 0.11 0.45 -0.51 4.44 4.34 1d0mA1 PRO 43 HB2 -1.29 -0.04 -0.01 -0.04 2.28 0.90 1d0mA1 PRO 43 HB3 -0.22 0.07 0.06 -0.04 2.02 1.90 1d0mA1 PRO 43 HG2 -0.28 -0.16 0.14 -0.04 2.03 1.69 1d0mA1 PRO 43 HG3 -0.11 0.10 0.06 -0.04 2.03 2.03 1d0mA1 PRO 43 HD2 -0.08 0.21 0.21 -0.04 3.68 3.99 1d0mA1 PRO 43 HD3 -0.07 0.16 -0.17 -0.04 3.65 3.53 1d0mA1 GLN 44 H -0.19 0.13 -0.08 -0.55 8.47 7.79 1d0mA1 GLN 44 HA -0.08 -0.02 0.28 -0.75 4.36 3.79 1d0mA1 GLN 44 HB2 -0.05 0.22 -0.10 -0.04 2.15 2.18 1d0mA1 GLN 44 HB3 -0.02 -0.07 0.17 -0.04 2.02 2.05 1d0mA1 GLN 44 HG2 -0.03 -0.03 -0.03 -0.04 2.40 2.27 1d0mA1 GLN 44 HG3 -0.05 -0.00 -0.33 -0.04 2.39 1.97 1d0mA1 GLN 44 HE21 -0.01 0.01 -0.03 -0.04 6.97 6.91 1d0mA1 GLN 44 HE22 -0.01 -0.01 -0.03 -0.04 7.69 7.59 1d0mA1 HIS 45 H -0.32 0.07 -0.14 -0.55 8.41 7.47 1d0mA1 HIS 45 HA 0.01 0.13 0.26 -0.75 4.63 4.27 1d0mA1 HIS 45 HB2 0.01 -0.03 -0.00 -0.04 3.26 3.20 1d0mA1 HIS 45 HB3 0.01 0.05 0.01 -0.04 3.20 3.22 1d0mA1 HIS 45 HD2 0.00 0.01 0.01 -0.04 6.97 6.95 1d0mA1 HIS 45 HE1 0.01 0.04 -0.01 -0.04 7.75 7.74 1d0mA1 ASN 46 H 0.06 -0.02 -0.34 -0.55 8.53 7.68 1d0mA1 ASN 46 HA 0.05 0.16 0.49 -0.75 4.76 4.70 1d0mA1 ASN 46 HB2 0.03 0.03 0.05 -0.04 2.88 2.94 1d0mA1 ASN 46 HB3 0.05 -0.01 0.02 -0.04 2.79 2.80 1d0mA1 ASN 46 HD21 0.01 0.02 -0.04 -0.04 7.03 6.97 1d0mA1 ASN 46 HD22 0.02 0.02 -0.03 -0.04 7.74 7.71 1d0mA1 VAL 47 H 0.02 0.30 -0.35 -0.55 8.24 7.66 1d0mA1 VAL 47 HA 0.02 0.05 0.61 -0.75 4.13 4.05 1d0mA1 VAL 47 HB 0.01 0.12 0.20 -0.04 2.12 2.41 1d0mA1 VAL 47 HG13 0.02 0.00 -0.03 -0.04 0.97 0.92 1d0mA1 VAL 47 HG23 0.00 -0.03 0.00 -0.04 0.95 0.88 1d0mA1 MET 48 H 0.02 0.41 0.03 -0.55 8.47 8.39 1d0mA1 MET 48 HA 0.03 0.15 0.63 -0.75 4.52 4.57 1d0mA1 MET 48 HB2 0.02 0.00 0.03 -0.04 2.15 2.17 1d0mA1 MET 48 HB3 0.02 -0.04 0.10 -0.04 2.03 2.08 1d0mA1 MET 48 HG2 0.04 0.04 -0.16 -0.04 2.63 2.50 1d0mA1 MET 48 HG3 0.03 -0.05 0.00 -0.04 2.56 2.49 1d0mA1 MET 48 HE3 0.02 -0.02 0.01 -0.04 2.10 2.07 1d0mA1 GLN 49 H 0.02 0.09 -0.18 -0.55 8.47 7.85 1d0mA1 GLN 49 HA 0.02 0.20 1.03 -0.75 4.36 4.86 1d0mA1 GLN 49 HB2 0.01 -0.06 -0.08 -0.04 2.15 1.98 1d0mA1 GLN 49 HB3 0.01 -0.03 0.05 -0.04 2.02 2.01 1d0mA1 GLN 49 HG2 0.01 -0.06 -0.04 -0.04 2.40 2.27 1d0mA1 GLN 49 HG3 0.01 0.13 -0.08 -0.04 2.39 2.41 1d0mA1 GLN 49 HE21 0.01 -0.00 0.03 -0.04 6.97 6.96 1d0mA1 GLN 49 HE22 0.01 -0.11 -0.19 -0.04 7.69 7.36 1d0mA1 MET 50 H 0.03 0.18 0.09 -0.55 8.47 8.23 1d0mA1 MET 50 HA 0.03 0.10 0.67 -0.75 4.52 4.57 1d0mA1 MET 50 HB2 0.05 0.06 0.04 -0.04 2.15 2.26 1d0mA1 MET 50 HB3 0.04 -0.04 -0.03 -0.04 2.03 1.95 1d0mA1 MET 50 HG2 0.03 -0.02 0.04 -0.04 2.63 2.65 1d0mA1 MET 50 HG3 0.05 0.02 -0.16 -0.04 2.56 2.43 1d0mA1 MET 50 HE3 0.04 -0.02 -0.20 -0.04 2.10 1.88 1d0mA1 GLY 51 H 0.03 0.09 0.09 -0.55 8.43 8.09 1d0mA1 GLY 51 HA2 0.02 0.18 0.80 -0.51 4.01 4.50 1d0mA1 GLY 51 HA3 0.02 -0.02 0.39 -0.51 4.01 3.88 1d0mA1 GLY 52 H 0.01 0.06 0.17 -0.55 8.43 8.12 1d0mA1 GLY 52 HA2 -0.01 0.04 0.44 -0.51 4.01 3.98 1d0mA1 GLY 52 HA3 0.03 0.35 0.70 -0.51 4.01 4.58 1d0mA1 ASP 53 H -0.10 0.33 0.19 -0.55 8.40 8.27 1d0mA1 ASP 53 HA -0.18 0.08 0.35 -0.75 4.63 4.13 1d0mA1 ASP 53 HB2 -0.64 0.07 0.08 -0.04 2.71 2.18 1d0mA1 ASP 53 HB3 -0.47 0.00 0.17 -0.04 2.70 2.36 1d0mA1 PHE 54 H 0.03 0.24 -0.44 -0.55 8.34 7.61 1d0mA1 PHE 54 HA 0.02 0.19 0.84 -0.75 4.62 4.93 1d0mA1 PHE 54 HB2 0.05 0.15 -0.04 -0.04 3.15 3.27 1d0mA1 PHE 54 HB3 -0.03 -0.09 0.09 -0.04 3.06 2.99 1d0mA1 PHE 54 HD2 0.14 0.12 -0.13 -0.04 7.28 7.37 1d0mA1 PHE 54 HE2 0.09 -0.04 -0.39 -0.04 7.38 7.00 1d0mA1 PHE 54 HZ 0.02 -0.00 -0.36 -0.04 7.32 6.94 1d0mA1 ALA 55 H 0.03 0.35 -0.31 -0.55 8.40 7.92 1d0mA1 ALA 55 HA 0.04 0.08 0.20 -0.75 4.34 3.91 1d0mA1 ALA 55 HB3 0.01 -0.02 0.01 -0.04 1.41 1.37 1d0mA1 ASN 56 H 0.01 0.11 -0.17 -0.55 8.53 7.95 1d0mA1 ASN 56 HA 0.01 0.20 0.75 -0.75 4.76 4.96 1d0mA1 ASN 56 HB2 0.01 -0.01 0.10 -0.04 2.88 2.93 1d0mA1 ASN 56 HB3 0.01 -0.01 0.18 -0.04 2.79 2.93 1d0mA1 ASN 56 HD21 0.00 0.01 -0.04 -0.04 7.03 6.97 1d0mA1 ASN 56 HD22 0.00 -0.01 -0.01 -0.04 7.74 7.68 1d0mA1 ASN 57 H 0.02 0.53 -0.64 -0.55 8.53 7.90 1d0mA1 ASN 57 HA 0.03 0.21 0.85 -0.75 4.76 5.09 1d0mA1 ASN 57 HB2 0.14 0.00 -0.07 -0.04 2.88 2.91 1d0mA1 ASN 57 HB3 -0.03 0.01 0.16 -0.04 2.79 2.89 1d0mA1 ASN 57 HD21 0.25 0.18 -0.06 -0.04 7.03 7.36 1d0mA1 ASN 57 HD22 0.23 0.03 -0.03 -0.04 7.74 7.93 1d0mA1 PRO 58 HA -0.02 0.10 0.44 -0.51 4.44 4.45 1d0mA1 PRO 58 HB2 0.01 0.02 0.05 -0.04 2.28 2.32 1d0mA1 PRO 58 HB3 0.00 0.05 0.08 -0.04 2.02 2.11 1d0mA1 PRO 58 HG2 0.01 0.06 0.10 -0.04 2.03 2.16 1d0mA1 PRO 58 HG3 0.01 0.08 0.05 -0.04 2.03 2.12 1d0mA1 PRO 58 HD2 0.02 0.07 0.26 -0.04 3.68 3.99 1d0mA1 PRO 58 HD3 0.02 0.42 0.31 -0.04 3.65 4.35 1d0mA1 ASN 59 H -0.03 0.20 -0.09 -0.55 8.53 8.07 1d0mA1 ASN 59 HA 0.01 0.07 0.41 -0.75 4.76 4.50 1d0mA1 ASN 59 HB2 0.01 -0.01 0.11 -0.04 2.88 2.95 1d0mA1 ASN 59 HB3 0.22 0.10 0.03 -0.04 2.79 3.09 1d0mA1 ASN 59 HD21 0.09 -0.03 0.08 -0.04 7.03 7.12 1d0mA1 ASN 59 HD22 0.13 0.17 0.19 -0.04 7.74 8.19 1d0mA1 ALA 60 H -0.49 0.16 -0.26 -0.55 8.40 7.26 1d0mA1 ALA 60 HA -1.41 0.03 0.36 -0.75 4.34 2.56 1d0mA1 ALA 60 HB3 -0.60 0.07 0.06 -0.04 1.41 0.90 1d0mA1 GLN 61 H -0.14 0.36 -0.24 -0.55 8.47 7.90 1d0mA1 GLN 61 HA -0.03 0.04 0.47 -0.75 4.36 4.09 1d0mA1 GLN 61 HB2 -0.03 0.10 0.16 -0.04 2.15 2.34 1d0mA1 GLN 61 HB3 -0.01 -0.04 0.05 -0.04 2.02 1.98 1d0mA1 GLN 61 HG2 -0.05 0.24 0.09 -0.04 2.40 2.64 1d0mA1 GLN 61 HG3 -0.01 -0.03 0.02 -0.04 2.39 2.33 1d0mA1 GLN 61 HE21 0.01 -0.09 0.04 -0.04 6.97 6.89 1d0mA1 GLN 61 HE22 -0.01 0.21 0.08 -0.04 7.69 7.94 1d0mA1 GLN 62 H -0.03 0.55 -0.07 -0.55 8.47 8.38 1d0mA1 GLN 62 HA 0.01 0.02 0.45 -0.75 4.36 4.07 1d0mA1 GLN 62 HB2 0.04 0.11 0.20 -0.04 2.15 2.45 1d0mA1 GLN 62 HB3 0.05 -0.03 -0.01 -0.04 2.02 1.99 1d0mA1 GLN 62 HG2 0.01 -0.04 0.05 -0.04 2.40 2.38 1d0mA1 GLN 62 HG3 0.01 0.05 0.05 -0.04 2.39 2.46 1d0mA1 GLN 62 HE21 0.04 -0.01 -0.02 -0.04 6.97 6.94 1d0mA1 GLN 62 HE22 0.05 0.01 -0.02 -0.04 7.69 7.69 1d0mA1 PHE 63 H 0.12 0.56 -0.20 -0.55 8.34 8.27 1d0mA1 PHE 63 HA 0.04 0.01 0.41 -0.75 4.62 4.33 1d0mA1 PHE 63 HB2 0.22 0.05 0.07 -0.04 3.15 3.45 1d0mA1 PHE 63 HB3 0.02 0.12 0.12 -0.04 3.06 3.27 1d0mA1 PHE 63 HD2 0.10 0.03 -0.12 -0.04 7.28 7.25 1d0mA1 PHE 63 HE2 -0.02 0.06 -0.05 -0.04 7.38 7.33 1d0mA1 PHE 63 HZ -0.06 0.02 -0.32 -0.04 7.32 6.91 1d0mA1 ILE 64 H 0.09 0.58 -0.16 -0.55 8.25 8.21 1d0mA1 ILE 64 HA -0.02 -0.02 0.38 -0.75 4.18 3.77 1d0mA1 ILE 64 HB 0.02 0.13 0.18 -0.04 1.89 2.17 1d0mA1 ILE 64 HG12 0.11 -0.10 -0.05 -0.04 1.49 1.41 1d0mA1 ILE 64 HG13 0.10 0.36 0.10 -0.04 1.21 1.73 1d0mA1 ILE 64 HG23 0.04 -0.02 -0.09 -0.04 0.93 0.82 1d0mA1 ILE 64 HD13 0.03 -0.02 -0.09 -0.04 0.88 0.76 1d0mA1 ASP 65 H -0.02 0.57 -0.19 -0.55 8.40 8.22 1d0mA1 ASP 65 HA -0.02 -0.02 0.36 -0.75 4.63 4.20 1d0mA1 ASP 65 HB2 -0.02 0.16 0.21 -0.04 2.71 3.02 1d0mA1 ASP 65 HB3 -0.02 -0.06 0.01 -0.04 2.70 2.60 1d0mA1 LYS 66 H -0.10 0.55 -0.17 -0.55 8.42 8.14 1d0mA1 LYS 66 HA -0.09 -0.02 0.40 -0.75 4.32 3.86 1d0mA1 LYS 66 HB2 -0.08 0.06 0.14 -0.04 1.87 1.95 1d0mA1 LYS 66 HB3 -0.28 0.14 0.20 -0.04 1.79 1.81 1d0mA1 LYS 66 HG2 -0.13 -0.00 -0.16 -0.04 1.46 1.13 1d0mA1 LYS 66 HG3 -0.08 -0.05 0.04 -0.04 1.46 1.33 1d0mA1 LYS 66 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 1d0mA1 LYS 66 HD3 -0.04 0.00 -0.02 -0.04 1.68 1.59 1d0mA1 LYS 66 HE2 0.02 0.00 -0.05 -0.04 2.99 2.93 1d0mA1 LYS 66 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1d0mA1 MET 67 H -0.34 0.63 -0.10 -0.55 8.47 8.11 1d0mA1 MET 67 HA -0.02 -0.00 0.31 -0.75 4.52 4.06 1d0mA1 MET 67 HB2 -0.30 0.10 0.08 -0.04 2.15 1.99 1d0mA1 MET 67 HB3 -0.60 -0.07 -0.02 -0.04 2.03 1.29 1d0mA1 MET 67 HG2 -1.27 0.28 0.06 -0.04 2.63 1.66 1d0mA1 MET 67 HG3 -0.71 -0.06 -0.04 -0.04 2.56 1.71 1d0mA1 MET 67 HE3 -0.56 0.04 0.01 -0.04 2.10 1.55 1d0mA1 VAL 68 H -0.03 0.50 -0.27 -0.55 8.24 7.89 1d0mA1 VAL 68 HA 0.14 0.16 0.51 -0.75 4.13 4.19 1d0mA1 VAL 68 HB 0.01 0.04 0.20 -0.04 2.12 2.33 1d0mA1 VAL 68 HG13 0.04 0.03 -0.07 -0.04 0.97 0.92 1d0mA1 VAL 68 HG23 0.06 0.10 -0.09 -0.04 0.95 0.97 1d0mA1 ASN 69 H -0.02 0.60 0.08 -0.55 8.53 8.64 1d0mA1 ASN 69 HA -0.02 -0.00 0.40 -0.75 4.76 4.38 1d0mA1 ASN 69 HB2 -0.03 -0.03 0.15 -0.04 2.88 2.93 1d0mA1 ASN 69 HB3 -0.06 0.06 0.23 -0.04 2.79 2.99 1d0mA1 ASN 69 HD21 -0.03 -0.03 -0.01 -0.04 7.03 6.92 1d0mA1 ASN 69 HD22 -0.02 -0.02 0.04 -0.04 7.74 7.69 1d0mA1 LYS 70 H -0.12 0.68 0.07 -0.55 8.42 8.50 1d0mA1 LYS 70 HA -0.19 0.04 0.44 -0.75 4.32 3.86 1d0mA1 LYS 70 HB2 -0.21 -0.07 0.13 -0.04 1.87 1.68 1d0mA1 LYS 70 HB3 -0.48 0.06 0.04 -0.04 1.79 1.36 1d0mA1 LYS 70 HG2 -0.91 0.02 -0.09 -0.04 1.46 0.44 1d0mA1 LYS 70 HG3 -0.24 -0.03 0.06 -0.04 1.46 1.20 1d0mA1 LYS 70 HD2 -0.10 -0.03 -0.01 -0.04 1.69 1.50 1d0mA1 LYS 70 HD3 -0.07 -0.01 -0.07 -0.04 1.68 1.49 1d0mA1 LYS 70 HE2 0.06 0.02 -0.04 -0.04 2.99 2.99 1d0mA1 LYS 70 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.90 1d0mA1 HIS 71 H -0.01 0.33 -0.21 -0.55 8.41 7.98 1d0mA1 HIS 71 HA 0.06 0.23 1.06 -0.75 4.63 5.23 1d0mA1 HIS 71 HB2 0.42 0.05 0.09 -0.04 3.26 3.78 1d0mA1 HIS 71 HB3 0.20 -0.04 0.15 -0.04 3.20 3.47 1d0mA1 HIS 71 HD2 -0.07 -0.04 -0.05 -0.04 6.97 6.77 1d0mA1 HIS 71 HE1 0.02 -0.02 -0.07 -0.04 7.75 7.64 1d0mA1 GLY 72 H 0.07 0.48 -0.02 -0.55 8.43 8.41 1d0mA1 GLY 72 HA2 0.03 0.05 0.36 -0.51 4.01 3.95 1d0mA1 GLY 72 HA3 0.02 0.02 0.50 -0.51 4.01 4.04 1d0mA1 PHE 73 H 0.33 0.34 -0.10 -0.55 8.34 8.36 1d0mA1 PHE 73 HA 0.02 0.03 0.42 -0.75 4.62 4.34 1d0mA1 PHE 73 HB2 0.02 0.11 -0.54 -0.04 3.15 2.70 1d0mA1 PHE 73 HB3 0.02 -0.03 -0.27 -0.04 3.06 2.73 1d0mA1 PHE 73 HD2 0.06 0.03 -0.05 -0.04 7.28 7.27 1d0mA1 PHE 73 HE2 -0.03 -0.01 -0.05 -0.04 7.38 7.25 1d0mA1 PHE 73 HZ -0.04 0.15 -0.23 -0.04 7.32 7.17 1d0mA1 ASP 74 H 0.06 0.11 0.17 -0.55 8.40 8.20 1d0mA1 ASP 74 HA 0.07 0.15 0.61 -0.75 4.63 4.70 1d0mA1 ASP 74 HB2 0.02 0.00 0.14 -0.04 2.71 2.82 1d0mA1 ASP 74 HB3 0.05 0.00 0.18 -0.04 2.70 2.88 1d0mA1 ARG 75 H 0.07 0.22 0.17 -0.55 8.46 8.36 1d0mA1 ARG 75 HA 0.08 0.10 0.40 -0.75 4.34 4.16 1d0mA1 ARG 75 HB2 0.05 0.07 0.08 -0.04 1.90 2.06 1d0mA1 ARG 75 HB3 0.06 -0.01 0.15 -0.04 1.80 1.96 1d0mA1 ARG 75 HG2 0.05 0.06 -0.32 -0.04 1.67 1.41 1d0mA1 ARG 75 HG3 0.04 -0.04 -0.04 -0.04 1.67 1.59 1d0mA1 ARG 75 HD2 0.04 -0.00 -0.01 -0.04 3.22 3.21 1d0mA1 ARG 75 HD3 0.03 0.07 -0.03 -0.04 3.22 3.25 1d0mA1 GLN 76 H 0.05 0.14 -0.05 -0.55 8.47 8.07 1d0mA1 GLN 76 HA 0.04 0.13 0.40 -0.75 4.36 4.18 1d0mA1 GLN 76 HB2 0.02 -0.02 0.08 -0.04 2.15 2.18 1d0mA1 GLN 76 HB3 0.01 0.01 -0.05 -0.04 2.02 1.95 1d0mA1 GLN 76 HG2 -0.01 0.12 0.09 -0.04 2.40 2.57 1d0mA1 GLN 76 HG3 0.02 0.08 0.08 -0.04 2.39 2.53 1d0mA1 GLN 76 HE21 0.06 -0.07 -0.08 -0.04 6.97 6.85 1d0mA1 GLN 76 HE22 0.04 0.32 -0.15 -0.04 7.69 7.86 1d0mA1 GLN 77 H 0.06 0.07 -0.35 -0.55 8.47 7.70 1d0mA1 GLN 77 HA 0.05 0.11 0.48 -0.75 4.36 4.25 1d0mA1 GLN 77 HB2 0.08 0.03 0.13 -0.04 2.15 2.35 1d0mA1 GLN 77 HB3 0.07 0.03 0.00 -0.04 2.02 2.08 1d0mA1 GLN 77 HG2 0.02 0.04 0.02 -0.04 2.40 2.44 1d0mA1 GLN 77 HG3 0.02 -0.04 0.01 -0.04 2.39 2.34 1d0mA1 GLN 77 HE21 -0.02 0.04 0.02 -0.04 6.97 6.97 1d0mA1 GLN 77 HE22 -0.00 0.01 0.01 -0.04 7.69 7.66 1d0mA1 LEU 78 H 0.13 0.52 -0.11 -0.55 8.37 8.36 1d0mA1 LEU 78 HA 0.14 -0.00 0.32 -0.75 4.35 4.06 1d0mA1 LEU 78 HB2 0.19 0.06 0.06 -0.04 1.64 1.91 1d0mA1 LEU 78 HB3 0.10 0.12 0.12 -0.04 1.64 1.94 1d0mA1 LEU 78 HG 0.12 -0.03 -0.14 -0.04 1.64 1.54 1d0mA1 LEU 78 HD13 0.07 -0.02 -0.00 -0.04 0.93 0.94 1d0mA1 LEU 78 HD23 -0.02 0.00 -0.04 -0.04 0.89 0.79 1d0mA1 GLN 79 H 0.08 0.66 -0.17 -0.55 8.47 8.48 1d0mA1 GLN 79 HA 0.07 -0.01 0.33 -0.75 4.36 4.00 1d0mA1 GLN 79 HB2 0.05 0.10 0.07 -0.04 2.15 2.33 1d0mA1 GLN 79 HB3 0.05 -0.07 -0.10 -0.04 2.02 1.85 1d0mA1 GLN 79 HG2 0.05 -0.07 -0.04 -0.04 2.40 2.30 1d0mA1 GLN 79 HG3 0.05 0.23 0.00 -0.04 2.39 2.64 1d0mA1 GLN 79 HE21 0.03 0.29 -0.17 -0.04 6.97 7.08 1d0mA1 GLN 79 HE22 0.04 -0.03 -0.13 -0.04 7.69 7.52 1d0mA1 GLU 80 H 0.06 0.47 -0.33 -0.55 8.60 8.25 1d0mA1 GLU 80 HA 0.05 -0.01 0.42 -0.75 4.29 3.99 1d0mA1 GLU 80 HB2 0.05 0.18 0.17 -0.04 2.09 2.44 1d0mA1 GLU 80 HB3 0.04 -0.07 0.04 -0.04 1.99 1.95 1d0mA1 GLU 80 HG2 0.03 -0.08 0.03 -0.04 2.34 2.27 1d0mA1 GLU 80 HG3 0.03 0.25 0.11 -0.04 2.34 2.69 1d0mA1 ILE 81 H 0.08 0.37 -0.37 -0.55 8.25 7.77 1d0mA1 ILE 81 HA 0.07 0.04 0.50 -0.75 4.18 4.04 1d0mA1 ILE 81 HB 0.10 0.16 0.20 -0.04 1.89 2.31 1d0mA1 ILE 81 HG12 0.07 -0.09 -0.01 -0.04 1.49 1.42 1d0mA1 ILE 81 HG13 0.07 0.07 -0.04 -0.04 1.21 1.27 1d0mA1 ILE 81 HG23 0.09 -0.03 -0.17 -0.04 0.93 0.78 1d0mA1 ILE 81 HD13 0.11 -0.01 -0.07 -0.04 0.88 0.86 1d0mA1 LEU 82 H 0.10 0.73 0.09 -0.55 8.37 8.74 1d0mA1 LEU 82 HA 0.13 -0.01 0.34 -0.75 4.35 4.05 1d0mA1 LEU 82 HB2 0.11 0.09 0.03 -0.04 1.64 1.83 1d0mA1 LEU 82 HB3 0.14 -0.05 0.03 -0.04 1.64 1.72 1d0mA1 LEU 82 HG 0.13 0.11 0.01 -0.04 1.64 1.86 1d0mA1 LEU 82 HD13 0.18 -0.01 -0.06 -0.04 0.93 1.00 1d0mA1 LEU 82 HD23 0.07 -0.02 -0.07 -0.04 0.89 0.83 1d0mA1 SER 83 H 0.09 0.36 -0.60 -0.55 8.46 7.76 1d0mA1 SER 83 HA 0.11 0.18 0.49 -0.75 4.49 4.51 1d0mA1 SER 83 HB2 0.05 -0.22 -0.06 -0.04 3.95 3.68 1d0mA1 SER 83 HB3 0.06 0.12 0.07 -0.04 3.93 4.14 1d0mA1 GLN 84 H 0.09 0.40 -0.38 -0.55 8.47 8.03 1d0mA1 GLN 84 HA 0.05 0.08 0.69 -0.75 4.36 4.42 1d0mA1 GLN 84 HB2 0.06 0.15 0.07 -0.04 2.15 2.39 1d0mA1 GLN 84 HB3 0.04 -0.10 0.10 -0.04 2.02 2.03 1d0mA1 GLN 84 HG2 0.03 -0.07 -0.00 -0.04 2.40 2.32 1d0mA1 GLN 84 HG3 0.05 0.18 0.02 -0.04 2.39 2.59 1d0mA1 GLN 84 HE21 0.03 -0.12 -0.04 -0.04 6.97 6.80 1d0mA1 GLN 84 HE22 0.04 0.50 0.04 -0.04 7.69 8.24 1d0mA1 ALA 85 H 0.15 0.14 -0.48 -0.55 8.40 7.68 1d0mA1 ALA 85 HA 0.13 -0.02 0.46 -0.75 4.34 4.15 1d0mA1 ALA 85 HB3 0.26 0.05 -0.02 -0.04 1.41 1.66 1d0mA1 LYS 86 H 0.14 0.09 0.15 -0.55 8.42 8.26 1d0mA1 LYS 86 HA -0.03 0.14 0.91 -0.75 4.32 4.59 1d0mA1 LYS 86 HB2 0.03 -0.07 0.05 -0.04 1.87 1.84 1d0mA1 LYS 86 HB3 -0.01 0.01 -0.07 -0.04 1.79 1.68 1d0mA1 LYS 86 HG2 0.00 0.03 -0.13 -0.04 1.46 1.33 1d0mA1 LYS 86 HG3 0.04 0.14 -0.21 -0.04 1.46 1.39 1d0mA1 LYS 86 HD2 -0.00 -0.03 -0.02 -0.04 1.69 1.60 1d0mA1 LYS 86 HD3 0.01 0.05 -0.01 -0.04 1.68 1.68 1d0mA1 LYS 86 HE2 0.01 -0.03 0.05 -0.04 2.99 2.98 1d0mA1 LYS 86 HE3 0.00 -0.07 0.01 -0.04 2.99 2.89 1d0mA1 ARG 87 H -0.22 0.18 0.09 -0.55 8.46 7.95 1d0mA1 ARG 87 HA 0.15 0.12 0.63 -0.75 4.34 4.48 1d0mA1 ARG 87 HB2 -0.68 0.07 0.02 -0.04 1.90 1.27 1d0mA1 ARG 87 HB3 -0.21 -0.02 0.21 -0.04 1.80 1.74 1d0mA1 ARG 87 HG2 -0.00 -0.07 -0.20 -0.04 1.67 1.36 1d0mA1 ARG 87 HG3 0.11 0.03 -0.02 -0.04 1.67 1.75 1d0mA1 ARG 87 HD2 0.03 0.02 -0.01 -0.04 3.22 3.21 1d0mA1 ARG 87 HD3 -0.12 0.10 -0.00 -0.04 3.22 3.16 1d0mA1 LEU 88 H 0.05 0.32 0.12 -0.55 8.37 8.31 1d0mA1 LEU 88 HA 0.01 0.13 0.78 -0.75 4.35 4.51 1d0mA1 LEU 88 HB2 0.03 0.01 0.16 -0.04 1.64 1.80 1d0mA1 LEU 88 HB3 0.05 -0.07 0.05 -0.04 1.64 1.63 1d0mA1 LEU 88 HG 0.03 0.21 -0.12 -0.04 1.64 1.72 1d0mA1 LEU 88 HD13 0.01 0.00 -0.05 -0.04 0.93 0.85 1d0mA1 LEU 88 HD23 0.02 0.02 -0.11 -0.04 0.89 0.77 1d0mA1 ASP 89 H -0.00 0.29 0.16 -0.55 8.40 8.30 1d0mA1 ASP 89 HA -0.00 0.13 0.40 -0.75 4.63 4.41 1d0mA1 ASP 89 HB2 -0.01 -0.00 0.12 -0.04 2.71 2.77 1d0mA1 ASP 89 HB3 -0.01 0.03 0.04 -0.04 2.70 2.72 1d0mA1 SER 90 H -0.00 0.11 -0.17 -0.55 8.46 7.85 1d0mA1 SER 90 HA -0.08 0.10 0.47 -0.75 4.49 4.23 1d0mA1 SER 90 HB2 -0.15 0.06 0.02 -0.04 3.95 3.84 1d0mA1 SER 90 HB3 -0.03 0.05 0.08 -0.04 3.93 3.99 1d0mA1 VAL 91 H 0.00 0.22 -0.31 -0.55 8.24 7.60 1d0mA1 VAL 91 HA -0.06 0.05 0.45 -0.75 4.13 3.82 1d0mA1 VAL 91 HB -0.04 0.16 0.13 -0.04 2.12 2.32 1d0mA1 VAL 91 HG13 -0.17 0.06 0.02 -0.04 0.97 0.84 1d0mA1 VAL 91 HG23 0.17 -0.05 0.07 -0.04 0.95 1.10 1d0mA1 LEU 92 H -0.07 0.22 -0.36 -0.55 8.37 7.61 1d0mA1 LEU 92 HA -0.25 0.10 0.50 -0.75 4.35 3.95 1d0mA1 LEU 92 HB2 -0.01 0.11 0.17 -0.04 1.64 1.87 1d0mA1 LEU 92 HB3 0.06 0.01 0.03 -0.04 1.64 1.69 1d0mA1 LEU 92 HG -0.02 0.02 -0.03 -0.04 1.64 1.57 1d0mA1 LEU 92 HD13 0.06 -0.01 -0.00 -0.04 0.93 0.94 1d0mA1 LEU 92 HD23 0.02 0.03 -0.17 -0.04 0.89 0.73 1d0mA1 ARG 93 H -0.07 0.47 0.04 -0.55 8.46 8.36 1d0mA1 ARG 93 HA -0.02 0.06 0.47 -0.75 4.34 4.10 1d0mA1 ARG 93 HB2 -0.08 0.02 0.15 -0.04 1.90 1.94 1d0mA1 ARG 93 HB3 -0.05 -0.00 0.06 -0.04 1.80 1.77 1d0mA1 ARG 93 HG2 -0.01 -0.01 0.03 -0.04 1.67 1.64 1d0mA1 ARG 93 HG3 -0.03 0.24 0.04 -0.04 1.67 1.88 1d0mA1 ARG 93 HD2 -0.02 0.02 0.00 -0.04 3.22 3.17 1d0mA1 ARG 93 HD3 -0.02 -0.02 -0.03 -0.04 3.22 3.12 1d0mA1 LEU 94 H -0.15 0.49 -0.23 -0.55 8.37 7.93 1d0mA1 LEU 94 HA -0.12 0.06 0.39 -0.75 4.35 3.93 1d0mA1 LEU 94 HB2 -0.26 0.09 0.10 -0.04 1.64 1.54 1d0mA1 LEU 94 HB3 -0.20 -0.03 -0.06 -0.04 1.64 1.30 1d0mA1 LEU 94 HG -0.31 -0.02 0.03 -0.04 1.64 1.30 1d0mA1 LEU 94 HD13 -1.08 -0.02 -0.08 -0.04 0.93 -0.29 1d0mA1 LEU 94 HD23 -0.23 -0.00 -0.01 -0.04 0.89 0.61 1d0mA1 MET 95 H -0.17 0.31 -0.33 -0.55 8.47 7.73 1d0mA1 MET 95 HA -0.07 0.07 0.51 -0.75 4.52 4.28 1d0mA1 MET 95 HB2 -0.35 0.14 0.13 -0.04 2.15 2.03 1d0mA1 MET 95 HB3 -0.56 0.05 0.08 -0.04 2.03 1.56 1d0mA1 MET 95 HG2 -0.51 -0.02 0.01 -0.04 2.63 2.06 1d0mA1 MET 95 HG3 -0.01 -0.03 -0.01 -0.04 2.56 2.47 1d0mA1 MET 95 HE3 -0.16 -0.00 -0.02 -0.04 2.10 1.88 1d0mA1 ASP 96 H -0.02 0.35 -0.28 -0.55 8.40 7.90 1d0mA1 ASP 96 HA 0.13 0.05 0.51 -0.75 4.63 4.57 1d0mA1 ASP 96 HB2 0.04 0.13 0.18 -0.04 2.71 3.02 1d0mA1 ASP 96 HB3 0.05 -0.03 0.00 -0.04 2.70 2.68 1d0mA1 ASN 97 H -0.01 0.37 -0.19 -0.55 8.53 8.15 1d0mA1 ASN 97 HA 0.01 0.05 0.42 -0.75 4.76 4.49 1d0mA1 ASN 97 HB2 -0.03 0.06 0.06 -0.04 2.88 2.93 1d0mA1 ASN 97 HB3 -0.01 -0.05 0.16 -0.04 2.79 2.84 1d0mA1 ASN 97 HD21 -0.00 -0.05 -0.00 -0.04 7.03 6.93 1d0mA1 ASN 97 HD22 0.01 0.01 -0.09 -0.04 7.74 7.63 1d0mA1 GLN 98 H 0.02 0.19 -1.17 -0.55 8.47 6.97 1d0mA1 GLN 98 HA 0.03 0.14 0.61 -0.75 4.36 4.39 1d0mA1 GLN 98 HB2 0.01 0.08 0.02 -0.04 2.15 2.23 1d0mA1 GLN 98 HB3 0.03 -0.07 0.04 -0.04 2.02 1.98 1d0mA1 GLN 98 HG2 0.03 -0.01 -0.06 -0.04 2.40 2.31 1d0mA1 GLN 98 HG3 -0.00 0.07 -0.38 -0.04 2.39 2.03 1d0mA1 GLN 98 HE21 0.02 -0.07 -0.05 -0.04 6.97 6.84 1d0mA1 GLN 98 HE22 0.03 -0.00 -0.04 -0.04 7.69 7.63 1d0mA1 GLY 109 HA2 0.09 -0.39 0.16 -0.51 4.01 3.36 1d0mA1 GLY 109 HA3 0.13 -0.01 0.12 -0.51 4.01 3.74 1d0mA1 PRO 110 HA 0.02 -0.16 0.38 -0.51 4.44 4.18 1d0mA1 PRO 110 HB2 -0.23 -0.00 -0.09 -0.04 2.28 1.91 1d0mA1 PRO 110 HB3 -0.83 -0.03 -0.03 -0.04 2.02 1.09 1d0mA1 PRO 110 HG2 -0.11 0.12 0.08 -0.04 2.03 2.08 1d0mA1 PRO 110 HG3 -0.31 -0.01 -0.02 -0.04 2.03 1.65 1d0mA1 PRO 110 HD2 0.01 0.20 0.40 -0.04 3.68 4.25 1d0mA1 PRO 110 HD3 0.00 0.04 0.10 -0.04 3.65 3.75 1d0mA1 ASN 111 H 0.06 -0.04 0.17 -0.55 8.53 8.18 1d0mA1 ASN 111 HA 0.02 0.33 0.88 -0.75 4.76 5.23 1d0mA1 ASN 111 HB2 0.04 0.03 0.16 -0.04 2.88 3.07 1d0mA1 ASN 111 HB3 0.04 0.20 -0.03 -0.04 2.79 2.96 1d0mA1 ASN 111 HD21 0.11 -0.01 0.05 -0.04 7.03 7.14 1d0mA1 ASN 111 HD22 0.08 -0.03 0.07 -0.04 7.74 7.82 1d0mA1 GLY 112 H 0.04 -0.04 0.03 -0.55 8.43 7.91 1d0mA1 GLY 112 HA2 0.07 -0.10 0.24 -0.51 4.01 3.71 1d0mA1 GLY 112 HA3 0.03 0.23 0.47 -0.51 4.01 4.23 1d0mA1 ALA 113 H 0.15 -0.03 0.06 -0.55 8.40 8.04 1d0mA1 ALA 113 HA 0.14 0.19 0.37 -0.75 4.34 4.28 1d0mA1 ALA 113 HB3 0.26 0.01 0.09 -0.04 1.41 1.73 1d0mA1 TRP 114 H 0.37 0.11 0.12 -0.55 7.97 8.02 1d0mA1 TRP 114 HA -0.42 0.07 0.50 -0.75 4.62 4.01 1d0mA1 TRP 114 HB2 0.08 -0.13 0.15 -0.04 3.23 3.29 1d0mA1 TRP 114 HB3 0.06 0.24 0.00 -0.04 3.23 3.49 1d0mA1 TRP 114 HD1 0.09 0.01 -0.23 -0.04 7.22 7.05 1d0mA1 TRP 114 HE1 0.11 0.06 -0.12 -0.04 10.20 10.21 1d0mA1 TRP 114 HE3 -0.82 -0.03 0.09 -0.04 7.59 6.78 1d0mA1 TRP 114 HZ2 0.04 0.07 -0.13 -0.04 7.44 7.37 1d0mA1 TRP 114 HZ3 -0.07 0.14 0.02 -0.04 7.13 7.18 1d0mA1 TRP 114 HH2 0.06 0.02 -0.34 -0.04 7.19 6.89 1d0mA1 LEU 115 H 0.04 0.20 -0.20 -0.55 8.37 7.86 1d0mA1 LEU 115 HA -0.50 0.02 0.34 -0.75 4.35 3.46 1d0mA1 LEU 115 HB2 -0.04 0.19 0.08 -0.04 1.64 1.82 1d0mA1 LEU 115 HB3 -0.11 0.04 0.01 -0.04 1.64 1.54 1d0mA1 LEU 115 HG 0.06 -0.07 0.07 -0.04 1.64 1.66 1d0mA1 LEU 115 HD13 0.01 0.05 -0.10 -0.04 0.93 0.85 1d0mA1 LEU 115 HD23 -0.07 -0.00 -0.03 -0.04 0.89 0.74 1d0mA1 ARG 116 H -0.04 0.34 -0.26 -0.55 8.46 7.95 1d0mA1 ARG 116 HA -0.10 0.07 0.47 -0.75 4.34 4.02 1d0mA1 ARG 116 HB2 0.04 0.07 0.13 -0.04 1.90 2.10 1d0mA1 ARG 116 HB3 -0.01 -0.01 -0.01 -0.04 1.80 1.73 1d0mA1 ARG 116 HG2 -0.03 -0.02 0.02 -0.04 1.67 1.59 1d0mA1 ARG 116 HG3 0.00 0.15 0.05 -0.04 1.67 1.83 1d0mA1 ARG 116 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.16 1d0mA1 ARG 116 HD3 0.01 0.01 -0.01 -0.04 3.22 3.19 1d0mA1 TYR 117 H -0.02 0.35 -0.12 -0.55 8.29 7.95 1d0mA1 TYR 117 HA -0.08 0.11 0.53 -0.75 4.56 4.36 1d0mA1 TYR 117 HB2 0.05 0.02 0.12 -0.04 3.06 3.20 1d0mA1 TYR 117 HB3 -0.19 0.04 0.15 -0.04 2.98 2.94 1d0mA1 TYR 117 HD2 0.21 0.02 -0.18 -0.04 7.15 7.16 1d0mA1 TYR 117 HE2 0.22 0.05 -0.11 -0.04 6.85 6.97 1d0mA1 ARG 118 H -0.55 0.58 -0.01 -0.55 8.46 7.92 1d0mA1 ARG 118 HA -0.28 0.01 0.43 -0.75 4.34 3.75 1d0mA1 ARG 118 HB2 -2.15 0.00 0.04 -0.04 1.90 -0.24 1d0mA1 ARG 118 HB3 -0.74 0.08 0.11 -0.04 1.80 1.21 1d0mA1 ARG 118 HG2 -0.27 0.04 -0.16 -0.04 1.67 1.24 1d0mA1 ARG 118 HG3 -0.36 -0.04 -0.01 -0.04 1.67 1.22 1d0mA1 ARG 118 HD2 -0.79 -0.06 -0.11 -0.04 3.22 2.22 1d0mA1 ARG 118 HD3 -0.28 0.04 -0.07 -0.04 3.22 2.87 1d0mA1 LYS 119 H -0.28 0.52 -0.15 -0.55 8.42 7.95 1d0mA1 LYS 119 HA -0.15 0.11 0.36 -0.75 4.32 3.89 1d0mA1 LYS 119 HB2 -0.12 -0.04 0.08 -0.04 1.87 1.74 1d0mA1 LYS 119 HB3 -0.14 -0.03 0.11 -0.04 1.79 1.69 1d0mA1 LYS 119 HG2 -0.18 0.11 0.17 -0.04 1.46 1.52 1d0mA1 LYS 119 HG3 -0.15 0.01 -0.07 -0.04 1.46 1.21 1d0mA1 LYS 119 HD2 -0.11 -0.04 -0.03 -0.04 1.69 1.47 1d0mA1 LYS 119 HD3 -0.10 -0.09 -0.09 -0.04 1.68 1.37 1d0mA1 LYS 119 HE2 -0.08 0.01 -0.02 -0.04 2.99 2.85 1d0mA1 LYS 119 HE3 -0.08 -0.02 -0.01 -0.04 2.99 2.84 1d0mA1 LYS 120 H -0.37 0.26 -0.82 -0.55 8.42 6.94 1d0mA1 LYS 120 HA -0.37 0.05 0.46 -0.75 4.32 3.72 1d0mA1 LYS 120 HB2 -1.04 0.28 0.11 -0.04 1.87 1.18 1d0mA1 LYS 120 HB3 -1.06 -0.04 0.03 -0.04 1.79 0.67 1d0mA1 LYS 120 HG2 -0.34 -0.07 0.02 -0.04 1.46 1.03 1d0mA1 LYS 120 HG3 -0.32 0.15 0.04 -0.04 1.46 1.28 1d0mA1 LYS 120 HD2 -0.23 -0.06 0.00 -0.04 1.69 1.37 1d0mA1 LYS 120 HD3 -0.44 -0.04 0.13 -0.04 1.68 1.29 1d0mA1 LYS 120 HE2 -0.85 0.05 0.00 -0.04 2.99 2.15 1d0mA1 LYS 120 HE3 -0.33 -0.03 0.00 -0.04 2.99 2.59 1d0mA1 PHE 121 H -0.22 0.31 -0.15 -0.55 8.34 7.73 1d0mA1 PHE 121 HA -0.10 0.22 0.93 -0.75 4.62 4.91 1d0mA1 PHE 121 HB2 -0.10 -0.01 0.04 -0.04 3.15 3.04 1d0mA1 PHE 121 HB3 -0.11 -0.03 -0.03 -0.04 3.06 2.85 1d0mA1 PHE 121 HD2 -0.20 0.03 -0.01 -0.04 7.28 7.06 1d0mA1 PHE 121 HE2 -0.72 0.03 -0.01 -0.04 7.38 6.64 1d0mA1 PHE 121 HZ -0.23 -0.04 -0.03 -0.04 7.32 6.98 1d0mA1 ILE 122 H -0.01 0.62 0.14 -0.55 8.25 8.44 1d0mA1 ILE 122 HA 0.08 0.13 0.91 -0.75 4.18 4.56 1d0mA1 ILE 122 HB -0.02 0.00 0.11 -0.04 1.89 1.93 1d0mA1 ILE 122 HG12 0.09 0.03 -0.18 -0.04 1.49 1.39 1d0mA1 ILE 122 HG13 0.08 0.02 -0.01 -0.04 1.21 1.26 1d0mA1 ILE 122 HG23 0.03 -0.01 -0.12 -0.04 0.93 0.79 1d0mA1 ILE 122 HD13 0.08 -0.00 -0.12 -0.04 0.88 0.80 1d0mA1 THR 123 H 0.05 0.23 0.07 -0.55 8.28 8.08 1d0mA1 THR 123 HA -0.01 0.25 0.78 -0.75 4.39 4.66 1d0mA1 THR 123 HB -0.01 -0.01 0.11 -0.04 4.32 4.37 1d0mA1 THR 123 HG23 -0.05 0.01 -0.26 -0.04 1.22 0.88 1d0mA1 PRO 124 HA 0.01 0.11 0.46 -0.51 4.44 4.50 1d0mA1 PRO 124 HB2 0.00 -0.01 0.12 -0.04 2.28 2.35 1d0mA1 PRO 124 HB3 -0.00 0.08 0.09 -0.04 2.02 2.14 1d0mA1 PRO 124 HG2 -0.01 0.07 0.09 -0.04 2.03 2.15 1d0mA1 PRO 124 HG3 -0.00 0.08 0.07 -0.04 2.03 2.13 1d0mA1 PRO 124 HD2 -0.01 0.10 0.21 -0.04 3.68 3.95 1d0mA1 PRO 124 HD3 -0.01 0.20 0.19 -0.04 3.65 3.99 1d0mA1 ASP 125 H 0.01 0.16 -0.11 -0.55 8.40 7.91 1d0mA1 ASP 125 HA 0.02 0.08 0.31 -0.75 4.63 4.28 1d0mA1 ASP 125 HB2 0.02 0.02 0.09 -0.04 2.71 2.79 1d0mA1 ASP 125 HB3 0.03 -0.01 0.04 -0.04 2.70 2.73 1d0mA1 ASN 126 H 0.08 0.05 -0.27 -0.55 8.53 7.84 1d0mA1 ASN 126 HA 0.29 0.07 0.41 -0.75 4.76 4.78 1d0mA1 ASN 126 HB2 0.12 -0.19 0.09 -0.04 2.88 2.86 1d0mA1 ASN 126 HB3 0.27 0.12 0.04 -0.04 2.79 3.18 1d0mA1 ASN 126 HD21 0.03 0.02 0.05 -0.04 7.03 7.09 1d0mA1 ASN 126 HD22 0.22 0.06 0.05 -0.04 7.74 8.03 1d0mA1 VAL 127 H 0.08 0.60 -0.02 -0.55 8.24 8.35 1d0mA1 VAL 127 HA 0.07 0.03 0.41 -0.75 4.13 3.88 1d0mA1 VAL 127 HB 0.02 0.08 0.10 -0.04 2.12 2.28 1d0mA1 VAL 127 HG13 0.01 -0.01 -0.22 -0.04 0.97 0.70 1d0mA1 VAL 127 HG23 0.06 0.02 -0.03 -0.04 0.95 0.96 1d0mA1 GLN 128 H -0.00 0.62 -0.18 -0.55 8.47 8.36 1d0mA1 GLN 128 HA -0.06 0.04 0.43 -0.75 4.36 4.01 1d0mA1 GLN 128 HB2 -0.01 0.14 0.18 -0.04 2.15 2.42 1d0mA1 GLN 128 HB3 -0.03 -0.05 0.00 -0.04 2.02 1.91 1d0mA1 GLN 128 HG2 -0.03 -0.02 0.02 -0.04 2.40 2.33 1d0mA1 GLN 128 HG3 -0.02 -0.03 0.02 -0.04 2.39 2.31 1d0mA1 GLN 128 HE21 -0.00 -0.07 -0.12 -0.04 6.97 6.74 1d0mA1 GLN 128 HE22 -0.01 0.03 -0.05 -0.04 7.69 7.62 1d0mA1 ASN 129 H -0.05 0.58 -0.03 -0.55 8.53 8.48 1d0mA1 ASN 129 HA -0.10 -0.01 0.42 -0.75 4.76 4.32 1d0mA1 ASN 129 HB2 0.07 0.12 0.18 -0.04 2.88 3.21 1d0mA1 ASN 129 HB3 0.03 -0.01 0.01 -0.04 2.79 2.78 1d0mA1 ASN 129 HD21 0.10 -0.06 -0.03 -0.04 7.03 6.99 1d0mA1 ASN 129 HD22 0.21 -0.00 -0.05 -0.04 7.74 7.86 1d0mA1 GLY 130 H -0.50 0.48 -0.35 -0.55 8.43 7.52 1d0mA1 GLY 130 HA2 -1.92 -0.01 0.37 -0.51 4.01 1.94 1d0mA1 GLY 130 HA3 -0.67 0.07 0.26 -0.51 4.01 3.16 1d0mA1 VAL 131 H -0.18 0.45 -0.23 -0.55 8.24 7.73 1d0mA1 VAL 131 HA -0.03 0.03 0.45 -0.75 4.13 3.83 1d0mA1 VAL 131 HB -0.09 0.13 0.15 -0.04 2.12 2.27 1d0mA1 VAL 131 HG13 -0.13 -0.01 -0.11 -0.04 0.97 0.67 1d0mA1 VAL 131 HG23 -0.09 0.12 -0.01 -0.04 0.95 0.93 1d0mA1 VAL 132 H -0.12 0.48 -0.10 -0.55 8.24 7.95 1d0mA1 VAL 132 HA -0.05 0.01 0.38 -0.75 4.13 3.71 1d0mA1 VAL 132 HB -0.06 0.16 0.19 -0.04 2.12 2.37 1d0mA1 VAL 132 HG13 -0.01 -0.02 -0.07 -0.04 0.97 0.83 1d0mA1 VAL 132 HG23 -0.04 0.04 0.05 -0.04 0.95 0.95 1d0mA1 PHE 133 H -0.08 0.56 -0.17 -0.55 8.34 8.09 1d0mA1 PHE 133 HA 0.04 -0.01 0.33 -0.75 4.62 4.22 1d0mA1 PHE 133 HB2 -0.27 0.08 0.09 -0.04 3.15 3.01 1d0mA1 PHE 133 HB3 -0.60 0.12 0.09 -0.04 3.06 2.63 1d0mA1 PHE 133 HD2 0.19 0.08 -0.13 -0.04 7.28 7.37 1d0mA1 PHE 133 HE2 -0.03 -0.03 -0.10 -0.04 7.38 7.18 1d0mA1 PHE 133 HZ -0.18 -0.03 -0.07 -0.04 7.32 7.01 1d0mA1 TRP 134 H 0.21 0.47 -0.36 -0.55 7.97 7.74 1d0mA1 TRP 134 HA -0.01 -0.04 0.38 -0.75 4.62 4.20 1d0mA1 TRP 134 HB2 -0.01 0.12 0.11 -0.04 3.23 3.41 1d0mA1 TRP 134 HB3 -0.05 0.15 0.15 -0.04 3.23 3.43 1d0mA1 TRP 134 HD1 -0.02 -0.04 -0.23 -0.04 7.22 6.89 1d0mA1 TRP 134 HE1 0.01 -0.02 -0.04 -0.04 10.20 10.11 1d0mA1 TRP 134 HE3 -0.02 0.07 -0.17 -0.04 7.59 7.44 1d0mA1 TRP 134 HZ2 -0.07 -0.00 -0.03 -0.04 7.44 7.29 1d0mA1 TRP 134 HZ3 -0.03 0.06 -0.09 -0.04 7.13 7.03 1d0mA1 TRP 134 HH2 -0.07 -0.04 -0.03 -0.04 7.19 7.00 1d0mA1 ASN 135 H 0.07 0.65 -0.04 -0.55 8.53 8.66 1d0mA1 ASN 135 HA 0.07 0.00 0.46 -0.75 4.76 4.54 1d0mA1 ASN 135 HB2 -0.05 0.08 0.12 -0.04 2.88 2.98 1d0mA1 ASN 135 HB3 -0.05 -0.06 0.04 -0.04 2.79 2.68 1d0mA1 ASN 135 HD21 -0.12 0.02 -0.03 -0.04 7.03 6.86 1d0mA1 ASN 135 HD22 -0.07 -0.04 -0.04 -0.04 7.74 7.54 1d0mA1 GLN 136 H -0.14 0.60 -0.12 -0.55 8.47 8.27 1d0mA1 GLN 136 HA -0.26 0.01 0.45 -0.75 4.36 3.81 1d0mA1 GLN 136 HB2 -0.25 0.09 0.12 -0.04 2.15 2.07 1d0mA1 GLN 136 HB3 -0.59 0.07 0.11 -0.04 2.02 1.57 1d0mA1 GLN 136 HG2 -1.27 -0.06 -0.08 -0.04 2.40 0.96 1d0mA1 GLN 136 HG3 -0.38 -0.03 0.08 -0.04 2.39 2.02 1d0mA1 GLN 136 HE21 0.07 0.01 -0.00 -0.04 6.97 7.01 1d0mA1 GLN 136 HE22 -0.15 -0.04 0.00 -0.04 7.69 7.46 1d0mA1 TYR 137 H -0.24 0.46 -0.35 -0.55 8.29 7.61 1d0mA1 TYR 137 HA -0.12 0.12 0.89 -0.75 4.56 4.71 1d0mA1 TYR 137 HB2 -0.61 0.19 0.09 -0.04 3.06 2.68 1d0mA1 TYR 137 HB3 -0.25 -0.17 0.15 -0.04 2.98 2.67 1d0mA1 TYR 137 HD2 -0.88 0.07 0.01 -0.04 7.15 6.31 1d0mA1 TYR 137 HE2 -0.07 0.01 -0.02 -0.04 6.85 6.73 1d0mA1 GLU 138 H 0.02 0.41 -0.29 -0.55 8.60 8.19 1d0mA1 GLU 138 HA 0.18 0.06 0.36 -0.75 4.29 4.13 1d0mA1 GLU 138 HB2 0.17 0.17 0.22 -0.04 2.09 2.61 1d0mA1 GLU 138 HB3 0.09 -0.02 0.10 -0.04 1.99 2.11 1d0mA1 GLU 138 HG2 0.18 -0.07 -0.09 -0.04 2.34 2.32 1d0mA1 GLU 138 HG3 0.36 -0.03 0.07 -0.04 2.34 2.70 1d0mA1 ASP 139 H 0.06 0.17 -0.18 -0.55 8.40 7.91 1d0mA1 ASP 139 HA 0.09 0.09 0.48 -0.75 4.63 4.54 1d0mA1 ASP 139 HB2 0.05 0.00 0.08 -0.04 2.71 2.80 1d0mA1 ASP 139 HB3 0.04 0.00 0.02 -0.04 2.70 2.72 1d0mA1 ALA 140 H 0.10 0.14 -0.13 -0.55 8.40 7.96 1d0mA1 ALA 140 HA 0.20 0.07 0.41 -0.75 4.34 4.27 1d0mA1 ALA 140 HB3 0.14 0.04 0.11 -0.04 1.41 1.65 1d0mA1 LEU 141 H 0.06 0.59 -0.13 -0.55 8.37 8.34 1d0mA1 LEU 141 HA -0.03 0.02 0.44 -0.75 4.35 4.03 1d0mA1 LEU 141 HB2 -0.07 0.13 0.12 -0.04 1.64 1.78 1d0mA1 LEU 141 HB3 -0.26 -0.09 0.02 -0.04 1.64 1.27 1d0mA1 LEU 141 HG -0.10 0.06 -0.01 -0.04 1.64 1.55 1d0mA1 LEU 141 HD13 -0.48 0.02 -0.06 -0.04 0.93 0.37 1d0mA1 LEU 141 HD23 -0.19 -0.02 -0.03 -0.04 0.89 0.61 1d0mA1 ASN 142 H 0.15 0.65 -0.04 -0.55 8.53 8.75 1d0mA1 ASN 142 HA 0.41 0.01 0.50 -0.75 4.76 4.92 1d0mA1 ASN 142 HB2 0.17 0.08 0.21 -0.04 2.88 3.30 1d0mA1 ASN 142 HB3 0.20 -0.05 0.04 -0.04 2.79 2.94 1d0mA1 ASN 142 HD21 0.21 -0.04 -0.01 -0.04 7.03 7.15 1d0mA1 ASN 142 HD22 0.15 -0.04 -0.04 -0.04 7.74 7.77 1d0mA1 ARG 143 H 0.19 0.58 -0.17 -0.55 8.46 8.52 1d0mA1 ARG 143 HA 0.15 0.03 0.50 -0.75 4.34 4.26 1d0mA1 ARG 143 HB2 0.10 0.08 0.13 -0.04 1.90 2.17 1d0mA1 ARG 143 HB3 0.25 0.07 0.12 -0.04 1.80 2.20 1d0mA1 ARG 143 HG2 0.06 -0.01 -0.04 -0.04 1.67 1.64 1d0mA1 ARG 143 HG3 0.05 -0.03 0.08 -0.04 1.67 1.72 1d0mA1 ARG 143 HD2 -0.17 0.00 -0.01 -0.04 3.22 3.01 1d0mA1 ARG 143 HD3 -0.05 -0.02 -0.00 -0.04 3.22 3.11 1d0mA1 ALA 144 H 0.28 0.41 -0.24 -0.55 8.40 8.30 1d0mA1 ALA 144 HA 0.32 0.03 0.53 -0.75 4.34 4.48 1d0mA1 ALA 144 HB3 -0.08 0.03 0.06 -0.04 1.41 1.38 1d0mA1 TRP 145 H 0.33 0.37 -0.26 -0.55 7.97 7.87 1d0mA1 TRP 145 HA 0.05 0.08 0.34 -0.75 4.62 4.33 1d0mA1 TRP 145 HB2 0.03 0.08 0.17 -0.04 3.23 3.47 1d0mA1 TRP 145 HB3 0.07 0.18 0.14 -0.04 3.23 3.58 1d0mA1 TRP 145 HD1 0.10 -0.11 -0.25 -0.04 7.22 6.92 1d0mA1 TRP 145 HE1 0.15 0.00 -0.11 -0.04 10.20 10.21 1d0mA1 TRP 145 HE3 0.10 0.02 0.04 -0.04 7.59 7.71 1d0mA1 TRP 145 HZ2 0.14 0.00 -0.01 -0.04 7.44 7.52 1d0mA1 TRP 145 HZ3 0.14 0.01 0.00 -0.04 7.13 7.24 1d0mA1 TRP 145 HH2 0.13 0.00 -0.00 -0.04 7.19 7.28 1d0mA1 GLN 146 H 0.21 0.37 -0.20 -0.55 8.47 8.30 1d0mA1 GLN 146 HA -0.05 0.06 0.48 -0.75 4.36 4.09 1d0mA1 GLN 146 HB2 0.06 0.06 0.14 -0.04 2.15 2.36 1d0mA1 GLN 146 HB3 -0.01 -0.03 0.02 -0.04 2.02 1.96 1d0mA1 GLN 146 HG2 -0.10 -0.05 0.02 -0.04 2.40 2.23 1d0mA1 GLN 146 HG3 -0.01 0.08 0.08 -0.04 2.39 2.50 1d0mA1 GLN 146 HE21 0.03 -0.05 -0.05 -0.04 6.97 6.86 1d0mA1 GLN 146 HE22 -0.03 -0.02 -0.02 -0.04 7.69 7.58 1d0mA1 VAL 147 H 0.10 0.38 -0.15 -0.55 8.24 8.02 1d0mA1 VAL 147 HA -0.10 0.09 0.55 -0.75 4.13 3.92 1d0mA1 VAL 147 HB -0.16 0.00 0.16 -0.04 2.12 2.08 1d0mA1 VAL 147 HG13 -0.63 -0.01 -0.08 -0.04 0.97 0.21 1d0mA1 VAL 147 HG23 0.04 0.02 0.05 -0.04 0.95 1.03 1d0mA1 TYR 148 H 0.15 0.50 -0.02 -0.55 8.29 8.36 1d0mA1 TYR 148 HA 0.12 0.23 0.93 -0.75 4.56 5.09 1d0mA1 TYR 148 HB2 0.03 0.00 0.02 -0.04 3.06 3.07 1d0mA1 TYR 148 HB3 0.08 0.02 -0.03 -0.04 2.98 3.02 1d0mA1 TYR 148 HD2 0.01 0.04 0.03 -0.04 7.15 7.19 1d0mA1 TYR 148 HE2 -0.05 -0.03 -0.01 -0.04 6.85 6.72 1d0mA1 GLY 149 H 0.28 0.28 -0.09 -0.55 8.43 8.36 1d0mA1 GLY 149 HA2 0.42 0.17 0.34 -0.51 4.01 4.44 1d0mA1 GLY 149 HA3 0.34 0.04 0.47 -0.51 4.01 4.35 1d0mA1 VAL 150 H 0.21 0.14 -0.21 -0.55 8.24 7.83 1d0mA1 VAL 150 HA -0.39 0.17 0.72 -0.75 4.13 3.87 1d0mA1 VAL 150 HB -0.26 -0.07 0.01 -0.04 2.12 1.76 1d0mA1 VAL 150 HG13 -1.06 0.00 -0.13 -0.04 0.97 -0.26 1d0mA1 VAL 150 HG23 -0.15 0.05 -0.17 -0.04 0.95 0.64 1d0mA1 PRO 151 HA -1.33 0.19 0.50 -0.51 4.44 3.29 1d0mA1 PRO 151 HB2 -0.38 -0.12 0.01 -0.04 2.28 1.75 1d0mA1 PRO 151 HB3 -0.43 0.11 0.09 -0.04 2.02 1.74 1d0mA1 PRO 151 HG2 -0.17 -0.14 0.09 -0.04 2.03 1.77 1d0mA1 PRO 151 HG3 0.29 0.10 0.07 -0.04 2.03 2.45 1d0mA1 PRO 151 HD2 -0.49 0.10 0.21 -0.04 3.68 3.46 1d0mA1 PRO 151 HD3 0.37 0.28 0.15 -0.04 3.65 4.42 1d0mA1 PRO 152 HA -0.57 0.07 0.37 -0.51 4.44 3.80 1d0mA1 PRO 152 HB2 -1.08 0.03 0.02 -0.04 2.28 1.21 1d0mA1 PRO 152 HB3 -1.06 0.05 0.04 -0.04 2.02 1.01 1d0mA1 PRO 152 HG2 -0.16 0.08 0.02 -0.04 2.03 1.93 1d0mA1 PRO 152 HG3 -0.24 0.12 -0.07 -0.04 2.03 1.80 1d0mA1 PRO 152 HD2 -1.13 0.09 0.18 -0.04 3.68 2.78 1d0mA1 PRO 152 HD3 -1.40 0.21 0.22 -0.04 3.65 2.65 1d0mA1 GLU 153 H -0.45 0.15 -0.27 -0.55 8.60 7.48 1d0mA1 GLU 153 HA -0.36 0.12 0.41 -0.75 4.29 3.71 1d0mA1 GLU 153 HB2 0.08 0.00 -0.20 -0.04 2.09 1.92 1d0mA1 GLU 153 HB3 0.23 0.00 -0.00 -0.04 1.99 2.18 1d0mA1 GLU 153 HG2 -0.10 0.00 -0.07 -0.04 2.34 2.13 1d0mA1 GLU 153 HG3 0.12 0.00 -0.11 -0.04 2.34 2.31 1d0mA1 ILE 154 H -0.34 0.34 -0.26 -0.55 8.25 7.44 1d0mA1 ILE 154 HA -0.19 0.08 0.44 -0.75 4.18 3.75 1d0mA1 ILE 154 HB -0.67 0.20 0.07 -0.04 1.89 1.45 1d0mA1 ILE 154 HG12 -0.05 -0.08 -0.02 -0.04 1.49 1.30 1d0mA1 ILE 154 HG13 -0.43 0.06 0.00 -0.04 1.21 0.80 1d0mA1 ILE 154 HG23 -1.00 0.00 -0.13 -0.04 0.93 -0.24 1d0mA1 ILE 154 HD13 0.22 0.00 -0.06 -0.04 0.88 1.01 1d0mA1 ILE 155 H -0.47 0.33 -0.18 -0.55 8.25 7.38 1d0mA1 ILE 155 HA -0.46 0.06 0.35 -0.75 4.18 3.38 1d0mA1 ILE 155 HB -0.32 0.07 0.04 -0.04 1.89 1.64 1d0mA1 ILE 155 HG12 -0.50 -0.02 -0.14 -0.04 1.49 0.79 1d0mA1 ILE 155 HG13 -0.49 0.09 -0.15 -0.04 1.21 0.62 1d0mA1 ILE 155 HG23 -0.21 -0.01 -0.04 -0.04 0.93 0.63 1d0mA1 ILE 155 HD13 -0.27 0.03 -0.08 -0.04 0.88 0.52 1d0mA1 VAL 156 H -0.30 0.64 -0.12 -0.55 8.24 7.91 1d0mA1 VAL 156 HA 0.17 0.01 0.38 -0.75 4.13 3.93 1d0mA1 VAL 156 HB -0.14 0.03 0.12 -0.04 2.12 2.09 1d0mA1 VAL 156 HG13 0.31 -0.00 -0.12 -0.04 0.97 1.12 1d0mA1 VAL 156 HG23 -0.28 0.03 -0.03 -0.04 0.95 0.63 1d0mA1 GLY 157 H -0.12 0.40 -0.38 -0.55 8.43 7.78 1d0mA1 GLY 157 HA2 0.02 -0.01 0.39 -0.51 4.01 3.89 1d0mA1 GLY 157 HA3 -0.09 0.22 0.39 -0.51 4.01 4.03 1d0mA1 ILE 158 H -0.30 0.59 -0.07 -0.55 8.25 7.92 1d0mA1 ILE 158 HA -0.37 0.01 0.40 -0.75 4.18 3.45 1d0mA1 ILE 158 HB -0.42 0.04 0.19 -0.04 1.89 1.67 1d0mA1 ILE 158 HG12 -0.45 0.13 0.09 -0.04 1.49 1.22 1d0mA1 ILE 158 HG13 -0.70 -0.01 -0.02 -0.04 1.21 0.44 1d0mA1 ILE 158 HG23 -0.54 -0.00 -0.16 -0.04 0.93 0.19 1d0mA1 ILE 158 HD13 -0.51 -0.01 0.01 -0.04 0.88 0.32 1d0mA1 ILE 159 H -0.28 0.59 -0.05 -0.55 8.25 7.96 1d0mA1 ILE 159 HA -0.28 0.16 0.39 -0.75 4.18 3.70 1d0mA1 ILE 159 HB -0.29 0.10 0.05 -0.04 1.89 1.72 1d0mA1 ILE 159 HG12 -0.12 -0.02 -0.21 -0.04 1.49 1.10 1d0mA1 ILE 159 HG13 -0.19 0.07 0.04 -0.04 1.21 1.08 1d0mA1 ILE 159 HG23 -0.22 -0.01 -0.02 -0.04 0.93 0.64 1d0mA1 ILE 159 HD13 -0.04 -0.02 -0.17 -0.04 0.88 0.61 1d0mA1 GLY 160 H -0.53 0.35 -0.69 -0.55 8.43 7.02 1d0mA1 GLY 160 HA2 -2.70 -0.14 0.45 -0.51 4.01 1.10 1d0mA1 GLY 160 HA3 -1.22 0.15 0.28 -0.51 4.01 2.71 1d0mA1 VAL 161 H -0.48 0.64 0.08 -0.55 8.24 7.93 1d0mA1 VAL 161 HA -0.48 0.04 0.46 -0.75 4.13 3.39 1d0mA1 VAL 161 HB -0.54 0.09 0.14 -0.04 2.12 1.77 1d0mA1 VAL 161 HG13 -0.96 -0.02 -0.08 -0.04 0.97 -0.13 1d0mA1 VAL 161 HG23 -0.69 -0.01 -0.08 -0.04 0.95 0.14 1d0mA1 GLU 162 H -0.33 0.48 -0.23 -0.55 8.60 7.97 1d0mA1 GLU 162 HA -0.07 0.03 0.32 -0.75 4.29 3.83 1d0mA1 GLU 162 HB2 -0.18 0.03 0.07 -0.04 2.09 1.97 1d0mA1 GLU 162 HB3 -0.07 -0.04 -0.29 -0.04 1.99 1.55 1d0mA1 GLU 162 HG2 -0.09 0.13 -0.01 -0.04 2.34 2.33 1d0mA1 GLU 162 HG3 0.04 0.02 -0.16 -0.04 2.34 2.19 1d0mA1 THR 163 H -0.34 0.37 0.05 -0.55 8.28 7.82 1d0mA1 THR 163 HA -0.14 0.38 0.77 -0.75 4.39 4.65 1d0mA1 THR 163 HB -0.18 -0.21 -0.24 -0.04 4.32 3.65 1d0mA1 THR 163 HG23 -0.15 0.08 -0.26 -0.04 1.22 0.85 1d0mA1 ARG 164 H -0.47 0.48 0.02 -0.55 8.46 7.93 1d0mA1 ARG 164 HA -0.76 0.16 0.41 -0.75 4.34 3.40 1d0mA1 ARG 164 HB2 -0.04 0.00 0.12 -0.04 1.90 1.95 1d0mA1 ARG 164 HB3 0.07 -0.03 0.18 -0.04 1.80 1.97 1d0mA1 ARG 164 HG2 -0.10 0.00 -0.28 -0.04 1.67 1.25 1d0mA1 ARG 164 HG3 -0.03 -0.04 -0.08 -0.04 1.67 1.48 1d0mA1 ARG 164 HD2 -0.01 -0.10 0.03 -0.04 3.22 3.11 1d0mA1 ARG 164 HD3 -0.29 0.25 0.12 -0.04 3.22 3.25 1d0mA1 TRP 165 H -0.80 0.42 -0.11 -0.55 7.97 6.93 1d0mA1 TRP 165 HA -0.22 0.00 0.20 -0.75 4.62 3.85 1d0mA1 TRP 165 HB2 -0.01 0.15 -0.08 -0.04 3.23 3.25 1d0mA1 TRP 165 HB3 -0.22 -0.04 0.09 -0.04 3.23 3.02 1d0mA1 TRP 165 HD1 -1.83 -0.04 -0.09 -0.04 7.22 5.22 1d0mA1 TRP 165 HE1 -0.26 0.23 0.09 -0.04 10.20 10.22 1d0mA1 TRP 165 HE3 -0.01 0.12 -0.33 -0.04 7.59 7.33 1d0mA1 TRP 165 HZ2 -0.04 0.03 -0.07 -0.04 7.44 7.31 1d0mA1 TRP 165 HZ3 0.01 -0.04 0.02 -0.04 7.13 7.08 1d0mA1 TRP 165 HH2 0.01 -0.00 -0.11 -0.04 7.19 7.05 1d0mA1 GLY 166 H -0.20 0.08 -0.30 -0.55 8.43 7.46 1d0mA1 GLY 166 HA2 -0.66 -0.06 0.19 -0.51 4.01 2.97 1d0mA1 GLY 166 HA3 -0.36 0.10 0.44 -0.51 4.01 3.68 1d0mA1 ARG 167 H -0.00 0.40 -0.39 -0.55 8.46 7.92 1d0mA1 ARG 167 HA 0.02 0.07 0.57 -0.75 4.34 4.24 1d0mA1 ARG 167 HB2 0.04 0.08 0.07 -0.04 1.90 2.06 1d0mA1 ARG 167 HB3 0.04 -0.09 0.06 -0.04 1.80 1.76 1d0mA1 ARG 167 HG2 0.09 -0.08 0.00 -0.04 1.67 1.65 1d0mA1 ARG 167 HG3 0.15 0.16 -0.04 -0.04 1.67 1.91 1d0mA1 ARG 167 HD2 0.17 0.07 0.05 -0.04 3.22 3.48 1d0mA1 ARG 167 HD3 0.09 -0.09 0.01 -0.04 3.22 3.20 1d0mA1 VAL 168 H -0.08 0.55 -0.15 -0.55 8.24 8.01 1d0mA1 VAL 168 HA -0.03 0.11 0.79 -0.75 4.13 4.24 1d0mA1 VAL 168 HB -0.06 0.04 0.05 -0.04 2.12 2.11 1d0mA1 VAL 168 HG13 -0.02 -0.02 -0.06 -0.04 0.97 0.82 1d0mA1 VAL 168 HG23 -0.02 0.01 -0.25 -0.04 0.95 0.65 1d0mA1 MET 169 H -0.03 0.22 -0.12 -0.55 8.47 7.99 1d0mA1 MET 169 HA -0.08 0.18 0.48 -0.75 4.52 4.34 1d0mA1 MET 169 HB2 0.08 0.08 -0.03 -0.04 2.15 2.23 1d0mA1 MET 169 HB3 0.16 -0.07 0.05 -0.04 2.03 2.13 1d0mA1 MET 169 HG2 -0.08 0.08 -0.18 -0.04 2.63 2.40 1d0mA1 MET 169 HG3 0.07 0.02 -0.02 -0.04 2.56 2.59 1d0mA1 MET 169 HE3 -0.17 -0.02 0.01 -0.04 2.10 1.89 1d0mA1 GLY 170 H -0.03 0.00 -0.26 -0.55 8.43 7.60 1d0mA1 GLY 170 HA2 -0.08 -0.03 0.20 -0.51 4.01 3.59 1d0mA1 GLY 170 HA3 -0.06 0.13 0.52 -0.51 4.01 4.09 1d0mA1 LYS 171 H -0.18 0.10 0.12 -0.55 8.42 7.90 1d0mA1 LYS 171 HA -0.07 0.27 0.90 -0.75 4.32 4.66 1d0mA1 LYS 171 HB2 -0.10 -0.02 0.02 -0.04 1.87 1.72 1d0mA1 LYS 171 HB3 -0.06 0.02 0.15 -0.04 1.79 1.85 1d0mA1 LYS 171 HG2 -0.04 0.08 -0.12 -0.04 1.46 1.34 1d0mA1 LYS 171 HG3 -0.05 -0.12 -0.24 -0.04 1.46 1.01 1d0mA1 LYS 171 HD2 -0.02 -0.02 -0.03 -0.04 1.69 1.58 1d0mA1 LYS 171 HD3 -0.02 0.01 -0.01 -0.04 1.68 1.61 1d0mA1 LYS 171 HE2 -0.02 0.03 -0.03 -0.04 2.99 2.93 1d0mA1 LYS 171 HE3 -0.01 -0.00 -0.04 -0.04 2.99 2.89 1d0mA1 THR 172 H -0.22 0.46 0.11 -0.55 8.28 8.07 1d0mA1 THR 172 HA -0.17 0.12 0.80 -0.75 4.39 4.40 1d0mA1 THR 172 HB -0.32 0.17 -0.16 -0.04 4.32 3.97 1d0mA1 THR 172 HG23 -0.18 0.02 -0.11 -0.04 1.22 0.91 1d0mA1 ARG 173 H -0.08 0.13 0.14 -0.55 8.46 8.10 1d0mA1 ARG 173 HA -0.06 0.32 0.54 -0.75 4.34 4.38 1d0mA1 ARG 173 HB2 -0.03 -0.17 0.20 -0.04 1.90 1.85 1d0mA1 ARG 173 HB3 -0.02 0.04 0.09 -0.04 1.80 1.87 1d0mA1 ARG 173 HG2 -0.03 0.13 -0.08 -0.04 1.67 1.64 1d0mA1 ARG 173 HG3 -0.04 -0.06 0.08 -0.04 1.67 1.61 1d0mA1 ARG 173 HD2 -0.00 0.37 0.13 -0.04 3.22 3.69 1d0mA1 ARG 173 HD3 -0.01 -0.01 0.05 -0.04 3.22 3.20 1d0mA1 ILE 174 H -0.11 0.66 0.25 -0.55 8.25 8.51 1d0mA1 ILE 174 HA -0.24 0.03 0.31 -0.75 4.18 3.52 1d0mA1 ILE 174 HB -0.89 0.03 0.00 -0.04 1.89 1.00 1d0mA1 ILE 174 HG12 -0.05 0.22 -0.37 -0.04 1.49 1.25 1d0mA1 ILE 174 HG13 -0.04 -0.02 -0.23 -0.04 1.21 0.87 1d0mA1 ILE 174 HG23 -0.75 -0.02 -0.06 -0.04 0.93 0.07 1d0mA1 ILE 174 HD13 -0.05 0.05 -0.43 -0.04 0.88 0.42 1d0mA1 LEU 175 H -0.10 0.27 -0.18 -0.55 8.37 7.81 1d0mA1 LEU 175 HA -0.11 0.07 0.38 -0.75 4.35 3.94 1d0mA1 LEU 175 HB2 0.22 0.15 0.01 -0.04 1.64 1.98 1d0mA1 LEU 175 HB3 0.05 0.00 -0.02 -0.04 1.64 1.64 1d0mA1 LEU 175 HG 0.02 -0.07 -0.27 -0.04 1.64 1.28 1d0mA1 LEU 175 HD13 0.11 -0.00 -0.07 -0.04 0.93 0.92 1d0mA1 LEU 175 HD23 0.09 0.01 -0.23 -0.04 0.89 0.72 1d0mA1 ASP 176 H -0.05 0.21 -0.23 -0.55 8.40 7.78 1d0mA1 ASP 176 HA 0.05 0.02 0.57 -0.75 4.63 4.51 1d0mA1 ASP 176 HB2 -0.04 0.12 0.16 -0.04 2.71 2.91 1d0mA1 ASP 176 HB3 0.02 0.06 0.09 -0.04 2.70 2.83 1d0mA1 ALA 177 H -0.12 0.47 -0.14 -0.55 8.40 8.07 1d0mA1 ALA 177 HA -0.10 -0.00 0.44 -0.75 4.34 3.92 1d0mA1 ALA 177 HB3 -0.15 0.05 -0.08 -0.04 1.41 1.20 1d0mA1 LEU 178 H -0.22 0.62 -0.11 -0.55 8.37 8.12 1d0mA1 LEU 178 HA -0.25 0.06 0.36 -0.75 4.35 3.77 1d0mA1 LEU 178 HB2 -0.24 0.05 0.08 -0.04 1.64 1.49 1d0mA1 LEU 178 HB3 -0.19 -0.04 -0.01 -0.04 1.64 1.35 1d0mA1 LEU 178 HG -0.25 0.12 0.06 -0.04 1.64 1.53 1d0mA1 LEU 178 HD13 -0.25 -0.02 -0.15 -0.04 0.93 0.48 1d0mA1 LEU 178 HD23 0.00 0.00 -0.05 -0.04 0.89 0.80 1d0mA1 ALA 179 H -0.29 0.51 -0.27 -0.55 8.40 7.81 1d0mA1 ALA 179 HA -1.11 0.02 0.41 -0.75 4.34 2.91 1d0mA1 ALA 179 HB3 -0.50 0.02 0.07 -0.04 1.41 0.95 1d0mA1 THR 180 H -0.16 0.54 -0.25 -0.55 8.28 7.86 1d0mA1 THR 180 HA 0.22 -0.02 0.33 -0.75 4.39 4.17 1d0mA1 THR 180 HB -0.08 0.21 0.20 -0.04 4.32 4.61 1d0mA1 THR 180 HG23 0.01 0.02 -0.14 -0.04 1.22 1.06 1d0mA1 LEU 181 H -0.28 0.48 -0.23 -0.55 8.37 7.79 1d0mA1 LEU 181 HA -0.11 0.04 0.43 -0.75 4.35 3.95 1d0mA1 LEU 181 HB2 -0.59 0.09 0.06 -0.04 1.64 1.16 1d0mA1 LEU 181 HB3 -0.73 -0.05 -0.01 -0.04 1.64 0.81 1d0mA1 LEU 181 HG -0.42 -0.01 -0.03 -0.04 1.64 1.14 1d0mA1 LEU 181 HD13 -1.03 0.02 -0.03 -0.04 0.93 -0.15 1d0mA1 LEU 181 HD23 -0.70 0.00 -0.05 -0.04 0.89 0.10 1d0mA1 SER 182 H -0.39 0.38 -0.33 -0.55 8.46 7.57 1d0mA1 SER 182 HA -0.00 0.12 0.64 -0.75 4.49 4.48 1d0mA1 SER 182 HB2 -1.27 0.03 0.09 -0.04 3.95 2.76 1d0mA1 SER 182 HB3 -0.39 -0.06 -0.02 -0.04 3.93 3.42 1d0mA1 PHE 183 H -0.36 0.51 -0.10 -0.55 8.34 7.84 1d0mA1 PHE 183 HA 0.00 0.14 0.83 -0.75 4.62 4.84 1d0mA1 PHE 183 HB2 -0.08 0.10 -0.00 -0.04 3.15 3.13 1d0mA1 PHE 183 HB3 0.04 -0.14 0.03 -0.04 3.06 2.95 1d0mA1 PHE 183 HD2 -0.77 0.06 -0.32 -0.04 7.28 6.20 1d0mA1 PHE 183 HE2 -0.40 0.02 -0.10 -0.04 7.38 6.86 1d0mA1 PHE 183 HZ -0.65 0.01 -0.05 -0.04 7.32 6.59 1d0mA1 ASN 184 H 0.15 0.53 -0.04 -0.55 8.53 8.63 1d0mA1 ASN 184 HA 0.16 0.18 0.91 -0.75 4.76 5.26 1d0mA1 ASN 184 HB2 0.19 0.11 0.12 -0.04 2.88 3.26 1d0mA1 ASN 184 HB3 0.14 -0.06 0.21 -0.04 2.79 3.04 1d0mA1 ASN 184 HD21 0.12 -0.00 -0.01 -0.04 7.03 7.10 1d0mA1 ASN 184 HD22 0.11 -0.01 0.07 -0.04 7.74 7.86 1d0mA1 TYR 185 H 0.18 0.19 -0.46 -0.55 8.29 7.65 1d0mA1 TYR 185 HA 0.04 0.15 0.76 -0.75 4.56 4.75 1d0mA1 TYR 185 HB2 -0.01 0.04 -0.22 -0.04 3.06 2.82 1d0mA1 TYR 185 HB3 0.01 0.24 0.19 -0.04 2.98 3.38 1d0mA1 TYR 185 HD2 0.07 0.04 0.02 -0.04 7.15 7.23 1d0mA1 TYR 185 HE2 0.06 0.04 -0.02 -0.04 6.85 6.89 1d0mA1 PRO 186 HA 0.02 0.08 0.40 -0.51 4.44 4.43 1d0mA1 PRO 186 HB2 -0.09 0.01 0.06 -0.04 2.28 2.22 1d0mA1 PRO 186 HB3 -0.02 0.05 0.05 -0.04 2.02 2.06 1d0mA1 PRO 186 HG2 -0.02 0.06 0.02 -0.04 2.03 2.06 1d0mA1 PRO 186 HG3 0.02 0.07 -0.02 -0.04 2.03 2.06 1d0mA1 PRO 186 HD2 -0.15 0.10 0.11 -0.04 3.68 3.70 1d0mA1 PRO 186 HD3 0.02 0.20 -0.26 -0.04 3.65 3.58 1d0mA1 ARG 187 H -0.40 0.14 -0.09 -0.55 8.46 7.57 1d0mA1 ARG 187 HA -0.08 0.07 0.37 -0.75 4.34 3.95 1d0mA1 ARG 187 HB2 -0.28 0.00 0.11 -0.04 1.90 1.69 1d0mA1 ARG 187 HB3 -0.43 -0.01 0.04 -0.04 1.80 1.37 1d0mA1 ARG 187 HG2 0.02 0.02 -0.14 -0.04 1.67 1.52 1d0mA1 ARG 187 HG3 -0.04 -0.01 0.07 -0.04 1.67 1.65 1d0mA1 ARG 187 HD2 0.01 0.02 0.01 -0.04 3.22 3.22 1d0mA1 ARG 187 HD3 -0.05 -0.01 0.02 -0.04 3.22 3.14 1d0mA1 ARG 188 H 0.11 0.20 -0.23 -0.55 8.46 7.98 1d0mA1 ARG 188 HA 0.14 0.18 0.93 -0.75 4.34 4.84 1d0mA1 ARG 188 HB2 0.68 0.06 0.08 -0.04 1.90 2.68 1d0mA1 ARG 188 HB3 0.27 -0.09 0.22 -0.04 1.80 2.16 1d0mA1 ARG 188 HG2 0.10 0.07 -0.05 -0.04 1.67 1.75 1d0mA1 ARG 188 HG3 0.26 -0.07 -0.26 -0.04 1.67 1.56 1d0mA1 ARG 188 HD2 0.17 0.05 -0.01 -0.04 3.22 3.39 1d0mA1 ARG 188 HD3 0.44 0.01 0.00 -0.04 3.22 3.62 1d0mA1 ALA 189 H 0.13 0.39 -0.17 -0.55 8.40 8.20 1d0mA1 ALA 189 HA 0.22 0.25 0.51 -0.75 4.34 4.57 1d0mA1 ALA 189 HB3 0.11 0.05 0.04 -0.04 1.41 1.57 1d0mA1 GLU 190 H 0.11 0.16 -0.17 -0.55 8.60 8.15 1d0mA1 GLU 190 HA 0.09 0.13 0.62 -0.75 4.29 4.38 1d0mA1 GLU 190 HB2 0.07 0.01 0.06 -0.04 2.09 2.19 1d0mA1 GLU 190 HB3 0.06 0.03 -0.00 -0.04 1.99 2.04 1d0mA1 GLU 190 HG2 0.07 0.01 -0.01 -0.04 2.34 2.38 1d0mA1 GLU 190 HG3 0.06 0.03 0.03 -0.04 2.34 2.43 1d0mA1 TYR 191 H 0.15 0.15 -0.13 -0.55 8.29 7.90 1d0mA1 TYR 191 HA -0.09 0.08 0.45 -0.75 4.56 4.25 1d0mA1 TYR 191 HB2 -0.14 0.02 0.12 -0.04 3.06 3.02 1d0mA1 TYR 191 HB3 -0.28 0.12 0.19 -0.04 2.98 2.96 1d0mA1 TYR 191 HD2 -1.02 0.02 -0.02 -0.04 7.15 6.10 1d0mA1 TYR 191 HE2 -0.40 0.03 -0.03 -0.04 6.85 6.40 1d0mA1 PHE 192 H 0.10 0.57 -0.04 -0.55 8.34 8.41 1d0mA1 PHE 192 HA -0.24 0.01 0.41 -0.75 4.62 4.04 1d0mA1 PHE 192 HB2 0.01 0.22 -0.10 -0.04 3.15 3.24 1d0mA1 PHE 192 HB3 -0.12 -0.01 -0.07 -0.04 3.06 2.82 1d0mA1 PHE 192 HD2 0.05 0.07 0.01 -0.04 7.28 7.37 1d0mA1 PHE 192 HE2 0.10 0.06 0.03 -0.04 7.38 7.54 1d0mA1 PHE 192 HZ 0.07 -0.01 0.01 -0.04 7.32 7.35 1d0mA1 SER 193 H 0.06 0.38 -0.41 -0.55 8.46 7.94 1d0mA1 SER 193 HA -0.09 0.01 0.43 -0.75 4.49 4.08 1d0mA1 SER 193 HB2 0.10 0.22 0.22 -0.04 3.95 4.45 1d0mA1 SER 193 HB3 0.11 0.08 0.18 -0.04 3.93 4.26 1d0mA1 GLY 194 H -0.04 0.48 -0.27 -0.55 8.43 8.05 1d0mA1 GLY 194 HA2 0.06 0.03 0.45 -0.51 4.01 4.04 1d0mA1 GLY 194 HA3 -0.04 0.11 0.31 -0.51 4.01 3.88 1d0mA1 GLU 195 H -0.18 0.31 -0.35 -0.55 8.60 7.82 1d0mA1 GLU 195 HA -0.09 -0.04 0.52 -0.75 4.29 3.93 1d0mA1 GLU 195 HB2 -0.07 0.19 0.19 -0.04 2.09 2.37 1d0mA1 GLU 195 HB3 -0.07 -0.04 0.08 -0.04 1.99 1.92 1d0mA1 GLU 195 HG2 -0.93 0.30 -0.03 -0.04 2.34 1.64 1d0mA1 GLU 195 HG3 -0.51 0.03 -0.01 -0.04 2.34 1.81 1d0mA1 LEU 196 H -0.04 0.61 -0.07 -0.55 8.37 8.32 1d0mA1 LEU 196 HA 0.04 -0.01 0.38 -0.75 4.35 4.01 1d0mA1 LEU 196 HB2 -0.28 0.06 0.01 -0.04 1.64 1.38 1d0mA1 LEU 196 HB3 -0.28 0.13 0.13 -0.04 1.64 1.58 1d0mA1 LEU 196 HG -0.18 -0.01 -0.23 -0.04 1.64 1.18 1d0mA1 LEU 196 HD13 -0.08 -0.03 -0.04 -0.04 0.93 0.73 1d0mA1 LEU 196 HD23 -1.11 0.00 -0.11 -0.04 0.89 -0.37 1d0mA1 GLU 197 H 0.20 0.66 -0.13 -0.55 8.60 8.77 1d0mA1 GLU 197 HA 0.24 0.01 0.37 -0.75 4.29 4.16 1d0mA1 GLU 197 HB2 0.24 0.05 0.10 -0.04 2.09 2.45 1d0mA1 GLU 197 HB3 0.11 0.09 0.14 -0.04 1.99 2.28 1d0mA1 GLU 197 HG2 -0.05 -0.00 -0.27 -0.04 2.34 1.98 1d0mA1 GLU 197 HG3 -0.02 -0.04 -0.02 -0.04 2.34 2.22 1d0mA1 THR 198 H 0.07 0.44 -0.36 -0.55 8.28 7.87 1d0mA1 THR 198 HA 0.02 0.06 0.42 -0.75 4.39 4.14 1d0mA1 THR 198 HB 0.07 0.02 0.04 -0.04 4.32 4.40 1d0mA1 THR 198 HG23 0.13 -0.02 -0.14 -0.04 1.22 1.15 1d0mA1 PHE 199 H 0.19 0.54 -0.17 -0.55 8.34 8.36 1d0mA1 PHE 199 HA -0.02 0.00 0.42 -0.75 4.62 4.27 1d0mA1 PHE 199 HB2 -0.01 0.05 0.11 -0.04 3.15 3.25 1d0mA1 PHE 199 HB3 -0.02 0.11 0.17 -0.04 3.06 3.28 1d0mA1 PHE 199 HD2 -0.01 0.03 -0.05 -0.04 7.28 7.20 1d0mA1 PHE 199 HE2 0.03 0.01 -0.05 -0.04 7.38 7.33 1d0mA1 PHE 199 HZ -0.00 0.05 0.02 -0.04 7.32 7.34 1d0mA1 LEU 200 H 0.08 0.60 -0.18 -0.55 8.37 8.32 1d0mA1 LEU 200 HA -0.20 -0.01 0.44 -0.75 4.35 3.82 1d0mA1 LEU 200 HB2 -0.11 0.17 0.08 -0.04 1.64 1.73 1d0mA1 LEU 200 HB3 -0.09 -0.05 0.03 -0.04 1.64 1.49 1d0mA1 LEU 200 HG 0.14 0.21 0.05 -0.04 1.64 2.01 1d0mA1 LEU 200 HD13 0.12 -0.02 -0.07 -0.04 0.93 0.93 1d0mA1 LEU 200 HD23 0.05 -0.03 -0.04 -0.04 0.89 0.83 1d0mA1 LEU 201 H 0.00 0.36 -0.30 -0.55 8.37 7.88 1d0mA1 LEU 201 HA 0.14 0.08 0.58 -0.75 4.35 4.39 1d0mA1 LEU 201 HB2 0.01 0.11 0.12 -0.04 1.64 1.84 1d0mA1 LEU 201 HB3 0.01 -0.02 0.06 -0.04 1.64 1.64 1d0mA1 LEU 201 HG -0.12 0.11 0.06 -0.04 1.64 1.65 1d0mA1 LEU 201 HD13 -0.38 -0.02 -0.06 -0.04 0.93 0.44 1d0mA1 LEU 201 HD23 -0.04 -0.01 0.02 -0.04 0.89 0.82 1d0mA1 MET 202 H -0.04 0.39 -0.26 -0.55 8.47 8.01 1d0mA1 MET 202 HA 0.06 0.04 0.49 -0.75 4.52 4.36 1d0mA1 MET 202 HB2 -0.10 0.00 0.09 -0.04 2.15 2.11 1d0mA1 MET 202 HB3 -0.19 0.00 0.15 -0.04 2.03 1.96 1d0mA1 MET 202 HG2 -0.19 0.00 -0.18 -0.04 2.63 2.21 1d0mA1 MET 202 HG3 -0.75 0.01 0.01 -0.04 2.56 1.78 1d0mA1 MET 202 HE3 0.12 -0.01 -0.13 -0.04 2.10 2.05 1d0mA1 ALA 203 H -0.26 0.47 -0.15 -0.55 8.40 7.91 1d0mA1 ALA 203 HA -0.17 -0.08 0.30 -0.75 4.34 3.63 1d0mA1 ALA 203 HB3 -0.30 0.06 -0.01 -0.04 1.41 1.11 1d0mA1 ARG 204 H -0.02 0.28 -0.38 -0.55 8.46 7.79 1d0mA1 ARG 204 HA -0.03 0.06 0.44 -0.75 4.34 4.05 1d0mA1 ARG 204 HB2 -0.05 -0.02 0.11 -0.04 1.90 1.90 1d0mA1 ARG 204 HB3 0.01 0.07 0.20 -0.04 1.80 2.04 1d0mA1 ARG 204 HG2 -0.04 0.03 -0.31 -0.04 1.67 1.31 1d0mA1 ARG 204 HG3 -0.12 -0.05 0.00 -0.04 1.67 1.47 1d0mA1 ARG 204 HD2 -0.04 0.02 0.06 -0.04 3.22 3.22 1d0mA1 ARG 204 HD3 -0.08 -0.01 -0.01 -0.04 3.22 3.08 1d0mA1 ASP 205 H 0.02 0.55 -0.04 -0.55 8.40 8.39 1d0mA1 ASP 205 HA 0.03 0.04 0.42 -0.75 4.63 4.38 1d0mA1 ASP 205 HB2 0.10 -0.02 0.19 -0.04 2.71 2.94 1d0mA1 ASP 205 HB3 0.08 -0.04 0.01 -0.04 2.70 2.70 1d0mA1 GLU 206 H 0.06 0.58 -0.05 -0.55 8.60 8.64 1d0mA1 GLU 206 HA 0.19 0.10 0.62 -0.75 4.29 4.45 1d0mA1 GLU 206 HB2 0.06 0.09 0.04 -0.04 2.09 2.25 1d0mA1 GLU 206 HB3 0.14 -0.10 0.10 -0.04 1.99 2.09 1d0mA1 GLU 206 HG2 0.22 0.01 0.04 -0.04 2.34 2.56 1d0mA1 GLU 206 HG3 0.22 0.03 0.04 -0.04 2.34 2.59 1d0mA1 GLN 207 H 0.03 0.28 -0.87 -0.55 8.47 7.37 1d0mA1 GLN 207 HA -0.00 0.15 0.31 -0.75 4.36 4.07 1d0mA1 GLN 207 HB2 -0.00 -0.08 0.15 -0.04 2.15 2.18 1d0mA1 GLN 207 HB3 0.03 0.05 -0.02 -0.04 2.02 2.04 1d0mA1 GLN 207 HG2 0.03 0.06 -0.66 -0.04 2.40 1.79 1d0mA1 GLN 207 HG3 -0.02 -0.05 0.03 -0.04 2.39 2.31 1d0mA1 GLN 207 HE21 -0.08 -0.04 -0.03 -0.04 6.97 6.77 1d0mA1 GLN 207 HE22 -0.18 -0.01 -0.06 -0.04 7.69 7.40 1d0mA1 ASP 208 H -0.03 0.34 -0.13 -0.55 8.40 8.03 1d0mA1 ASP 208 HA -0.05 0.12 0.70 -0.75 4.63 4.64 1d0mA1 ASP 208 HB2 -0.09 -0.05 -0.08 -0.04 2.71 2.44 1d0mA1 ASP 208 HB3 -0.08 -0.09 -0.04 -0.04 2.70 2.45 1d0mA1 ASP 209 H -0.06 0.14 0.11 -0.55 8.40 8.04 1d0mA1 ASP 209 HA -0.03 0.25 0.71 -0.75 4.63 4.81 1d0mA1 ASP 209 HB2 -0.03 0.13 0.06 -0.04 2.71 2.82 1d0mA1 ASP 209 HB3 -0.04 -0.10 0.20 -0.04 2.70 2.71 1d0mA1 PRO 210 HA -0.02 0.07 0.33 -0.51 4.44 4.30 1d0mA1 PRO 210 HB2 0.12 0.01 -0.05 -0.04 2.28 2.32 1d0mA1 PRO 210 HB3 -0.13 0.06 0.05 -0.04 2.02 1.96 1d0mA1 PRO 210 HG2 0.04 -0.00 0.02 -0.04 2.03 2.05 1d0mA1 PRO 210 HG3 0.03 0.09 0.03 -0.04 2.03 2.14 1d0mA1 PRO 210 HD2 -0.01 0.11 0.23 -0.04 3.68 3.97 1d0mA1 PRO 210 HD3 -0.06 0.27 0.10 -0.04 3.65 3.92 1d0mA1 LEU 211 H 0.03 0.07 -0.47 -0.55 8.37 7.46 1d0mA1 LEU 211 HA 0.07 0.10 0.60 -0.75 4.35 4.36 1d0mA1 LEU 211 HB2 0.02 0.00 -0.04 -0.04 1.64 1.58 1d0mA1 LEU 211 HB3 0.02 0.04 0.02 -0.04 1.64 1.68 1d0mA1 LEU 211 HG 0.05 -0.09 -0.07 -0.04 1.64 1.49 1d0mA1 LEU 211 HD13 0.03 0.02 -0.02 -0.04 0.93 0.92 1d0mA1 LEU 211 HD23 0.06 0.03 -0.10 -0.04 0.89 0.84 1d0mA1 ASN 212 H -0.00 0.27 -0.12 -0.55 8.53 8.14 1d0mA1 ASN 212 HA -0.04 0.16 0.64 -0.75 4.76 4.76 1d0mA1 ASN 212 HB2 -0.08 0.02 0.12 -0.04 2.88 2.91 1d0mA1 ASN 212 HB3 -0.10 0.01 0.06 -0.04 2.79 2.71 1d0mA1 ASN 212 HD21 -0.03 0.02 0.00 -0.04 7.03 6.98 1d0mA1 ASN 212 HD22 -0.05 0.00 0.05 -0.04 7.74 7.69 1d0mA1 LEU 213 H 0.02 0.17 -0.18 -0.55 8.37 7.83 1d0mA1 LEU 213 HA -0.25 0.07 0.52 -0.75 4.35 3.93 1d0mA1 LEU 213 HB2 0.28 -0.02 0.05 -0.04 1.64 1.91 1d0mA1 LEU 213 HB3 0.11 0.05 -0.06 -0.04 1.64 1.69 1d0mA1 LEU 213 HG -0.05 0.05 -0.02 -0.04 1.64 1.58 1d0mA1 LEU 213 HD13 0.24 -0.00 -0.10 -0.04 0.93 1.03 1d0mA1 LEU 213 HD23 -0.70 0.01 -0.06 -0.04 0.89 0.10 1d0mA1 LYS 214 H -0.10 0.17 0.19 -0.55 8.42 8.13 1d0mA1 LYS 214 HA -0.03 0.16 0.76 -0.75 4.32 4.45 1d0mA1 LYS 214 HB2 -0.02 0.03 -0.03 -0.04 1.87 1.80 1d0mA1 LYS 214 HB3 -0.04 -0.06 -0.32 -0.04 1.79 1.32 1d0mA1 LYS 214 HG2 -0.05 -0.06 -0.44 -0.04 1.46 0.86 1d0mA1 LYS 214 HG3 -0.07 0.15 -0.26 -0.04 1.46 1.25 1d0mA1 LYS 214 HD2 -0.05 -0.00 -0.04 -0.04 1.69 1.55 1d0mA1 LYS 214 HD3 -0.05 0.04 -0.14 -0.04 1.68 1.49 1d0mA1 LYS 214 HE2 -0.04 -0.03 -0.08 -0.04 2.99 2.79 1d0mA1 LYS 214 HE3 -0.06 0.07 -0.03 -0.04 2.99 2.93 1d0mA1 GLY 215 H -0.06 0.61 0.13 -0.55 8.43 8.56 1d0mA1 GLY 215 HA2 0.05 0.38 0.54 -0.51 4.01 4.47 1d0mA1 GLY 215 HA3 0.03 0.14 0.41 -0.51 4.01 4.07 1d0mA1 SER 216 H -0.05 0.44 0.23 -0.55 8.46 8.54 1d0mA1 SER 216 HA -0.18 0.12 0.53 -0.75 4.49 4.21 1d0mA1 SER 216 HB2 0.02 0.02 0.17 -0.04 3.95 4.11 1d0mA1 SER 216 HB3 -0.03 0.23 0.10 -0.04 3.93 4.20 1d0mA1 PHE 217 H 0.08 0.23 0.16 -0.55 8.34 8.26 1d0mA1 PHE 217 HA -0.08 0.08 0.42 -0.75 4.62 4.28 1d0mA1 PHE 217 HB2 -0.06 0.05 0.06 -0.04 3.15 3.15 1d0mA1 PHE 217 HB3 -0.10 0.04 0.09 -0.04 3.06 3.04 1d0mA1 PHE 217 HD2 -0.05 -0.01 0.01 -0.04 7.28 7.18 1d0mA1 PHE 217 HE2 -0.03 0.00 -0.03 -0.04 7.38 7.28 1d0mA1 PHE 217 HZ -0.03 0.03 -0.03 -0.04 7.32 7.25 1d0mA1 ALA 218 H 0.02 -0.05 -0.46 -0.55 8.40 7.37 1d0mA1 ALA 218 HA -0.12 0.24 0.73 -0.75 4.34 4.44 1d0mA1 ALA 218 HB3 0.10 0.02 -0.01 -0.04 1.41 1.47 1d0mA1 GLY 219 H -0.07 0.37 -0.33 -0.55 8.43 7.86 1d0mA1 GLY 219 HA2 -0.13 0.06 0.20 -0.51 4.01 3.62 1d0mA1 GLY 219 HA3 -0.10 0.11 0.49 -0.51 4.01 4.01 1d0mA1 ALA 220 H -0.03 -0.13 -0.10 -0.55 8.40 7.59 1d0mA1 ALA 220 HA -0.02 0.22 0.27 -0.75 4.34 4.06 1d0mA1 ALA 220 HB3 -0.03 0.03 -0.16 -0.04 1.41 1.20 1d0mA1 MET 221 H -0.04 0.59 0.03 -0.55 8.47 8.50 1d0mA1 MET 221 HA -0.10 0.29 1.14 -0.75 4.52 5.09 1d0mA1 MET 221 HB2 -0.24 -0.02 -0.02 -0.04 2.15 1.83 1d0mA1 MET 221 HB3 -0.60 -0.06 -0.05 -0.04 2.03 1.28 1d0mA1 MET 221 HG2 0.18 0.04 -0.36 -0.04 2.63 2.44 1d0mA1 MET 221 HG3 0.00 0.11 -0.33 -0.04 2.56 2.30 1d0mA1 MET 221 HE3 0.06 0.04 -0.10 -0.04 2.10 2.06 1d0mA1 GLY 222 H -0.65 0.25 0.17 -0.55 8.43 7.65 1d0mA1 GLY 222 HA2 -1.31 0.05 0.28 -0.51 4.01 2.52 1d0mA1 GLY 222 HA3 -0.92 0.15 0.42 -0.51 4.01 3.15 1d0mA1 TYR 223 H -0.07 0.38 0.25 -0.55 8.29 8.31 1d0mA1 TYR 223 HA -0.15 0.05 0.36 -0.75 4.56 4.07 1d0mA1 TYR 223 HB2 -0.17 -0.00 0.09 -0.04 3.06 2.94 1d0mA1 TYR 223 HB3 -0.14 0.02 -0.09 -0.04 2.98 2.73 1d0mA1 TYR 223 HD2 -0.06 -0.03 -0.13 -0.04 7.15 6.88 1d0mA1 TYR 223 HE2 0.18 0.23 -0.24 -0.04 6.85 6.98 1d0mA1 GLY 224 H -0.13 0.09 -0.14 -0.55 8.43 7.70 1d0mA1 GLY 224 HA2 0.00 0.17 0.68 -0.51 4.01 4.35 1d0mA1 GLY 224 HA3 0.05 -0.00 0.20 -0.51 4.01 3.75 1d0mA1 GLN 225 H -0.11 0.24 -0.67 -0.55 8.47 7.39 1d0mA1 GLN 225 HA -0.08 -0.03 -0.08 -0.75 4.36 3.42 1d0mA1 GLN 225 HB2 0.02 0.14 -0.25 -0.04 2.15 2.02 1d0mA1 GLN 225 HB3 -0.03 -0.14 0.00 -0.04 2.02 1.81 1d0mA1 GLN 225 HG2 -0.08 0.12 -0.33 -0.04 2.40 2.06 1d0mA1 GLN 225 HG3 -0.04 0.09 -0.19 -0.04 2.39 2.21 1d0mA1 GLN 225 HE21 -0.05 0.19 0.05 -0.04 6.97 7.12 1d0mA1 GLN 225 HE22 -0.12 0.24 -0.07 -0.04 7.69 7.70 1d0mA1 PHE 226 H 0.09 0.44 0.02 -0.55 8.34 8.34 1d0mA1 PHE 226 HA -0.19 0.18 0.55 -0.75 4.62 4.40 1d0mA1 PHE 226 HB2 -0.08 -0.02 0.05 -0.04 3.15 3.06 1d0mA1 PHE 226 HB3 0.02 0.05 -0.16 -0.04 3.06 2.93 1d0mA1 PHE 226 HD2 -0.00 -0.00 -0.43 -0.04 7.28 6.80 1d0mA1 PHE 226 HE2 0.11 0.05 -0.25 -0.04 7.38 7.26 1d0mA1 PHE 226 HZ 0.11 0.25 -0.33 -0.04 7.32 7.31 1d0mA1 MET 227 H -0.15 0.18 0.17 -0.55 8.47 8.12 1d0mA1 MET 227 HA 0.01 0.23 0.53 -0.75 4.52 4.53 1d0mA1 MET 227 HB2 -0.03 -0.08 0.11 -0.04 2.15 2.11 1d0mA1 MET 227 HB3 0.00 -0.01 0.07 -0.04 2.03 2.05 1d0mA1 MET 227 HG2 -0.09 0.08 0.03 -0.04 2.63 2.62 1d0mA1 MET 227 HG3 0.04 0.03 0.01 -0.04 2.56 2.61 1d0mA1 MET 227 HE3 0.19 0.00 -0.00 -0.04 2.10 2.25 1d0mA1 PRO 228 HA 0.16 0.07 0.38 -0.51 4.44 4.54 1d0mA1 PRO 228 HB2 0.05 -0.01 0.17 -0.04 2.28 2.45 1d0mA1 PRO 228 HB3 0.15 0.02 -0.01 -0.04 2.02 2.14 1d0mA1 PRO 228 HG2 0.01 0.07 0.07 -0.04 2.03 2.13 1d0mA1 PRO 228 HG3 0.07 0.04 0.09 -0.04 2.03 2.19 1d0mA1 PRO 228 HD2 -0.01 0.06 0.20 -0.04 3.68 3.90 1d0mA1 PRO 228 HD3 0.00 0.41 0.25 -0.04 3.65 4.27 1d0mA1 SER 229 H 0.01 0.15 -0.18 -0.55 8.46 7.89 1d0mA1 SER 229 HA 0.05 0.11 0.41 -0.75 4.49 4.31 1d0mA1 SER 229 HB2 0.00 0.07 -0.01 -0.04 3.95 3.97 1d0mA1 SER 229 HB3 -0.04 0.04 0.01 -0.04 3.93 3.90 1d0mA1 SER 230 H 0.06 0.15 -0.34 -0.55 8.46 7.79 1d0mA1 SER 230 HA 0.22 0.13 0.50 -0.75 4.49 4.60 1d0mA1 SER 230 HB2 -0.19 0.02 0.11 -0.04 3.95 3.84 1d0mA1 SER 230 HB3 -0.46 0.06 -0.01 -0.04 3.93 3.47 1d0mA1 TYR 231 H 0.32 0.41 -0.26 -0.55 8.29 8.21 1d0mA1 TYR 231 HA 0.38 -0.03 0.40 -0.75 4.56 4.56 1d0mA1 TYR 231 HB2 0.19 -0.08 -0.02 -0.04 3.06 3.11 1d0mA1 TYR 231 HB3 0.14 0.20 0.15 -0.04 2.98 3.43 1d0mA1 TYR 231 HD2 0.08 -0.01 -0.09 -0.04 7.15 7.09 1d0mA1 TYR 231 HE2 0.07 0.06 -0.07 -0.04 6.85 6.88 1d0mA1 LYS 232 H 0.24 0.47 -0.08 -0.55 8.42 8.50 1d0mA1 LYS 232 HA -0.20 0.02 0.34 -0.75 4.32 3.73 1d0mA1 LYS 232 HB2 0.16 -0.02 0.09 -0.04 1.87 2.06 1d0mA1 LYS 232 HB3 0.03 0.04 0.15 -0.04 1.79 1.96 1d0mA1 LYS 232 HG2 -0.06 0.06 -0.26 -0.04 1.46 1.17 1d0mA1 LYS 232 HG3 0.02 -0.03 0.00 -0.04 1.46 1.41 1d0mA1 LYS 232 HD2 0.03 -0.05 -0.02 -0.04 1.69 1.61 1d0mA1 LYS 232 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.61 1d0mA1 LYS 232 HE2 -0.02 0.02 -0.05 -0.04 2.99 2.90 1d0mA1 LYS 232 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.93 1d0mA1 GLN 233 H -0.16 0.33 -0.27 -0.55 8.47 7.82 1d0mA1 GLN 233 HA -0.27 0.15 0.73 -0.75 4.36 4.22 1d0mA1 GLN 233 HB2 -1.02 0.02 0.09 -0.04 2.15 1.20 1d0mA1 GLN 233 HB3 -0.94 -0.02 0.03 -0.04 2.02 1.05 1d0mA1 GLN 233 HG2 -0.22 -0.02 -0.03 -0.04 2.40 2.09 1d0mA1 GLN 233 HG3 -0.18 -0.01 0.01 -0.04 2.39 2.16 1d0mA1 GLN 233 HE21 0.01 -0.07 -0.07 -0.04 6.97 6.80 1d0mA1 GLN 233 HE22 -0.06 0.16 -0.05 -0.04 7.69 7.69 1d0mA1 TYR 234 H -0.04 0.48 -0.04 -0.55 8.29 8.14 1d0mA1 TYR 234 HA 0.04 0.25 1.03 -0.75 4.56 5.12 1d0mA1 TYR 234 HB2 0.25 0.03 0.02 -0.04 3.06 3.31 1d0mA1 TYR 234 HB3 0.15 -0.06 -0.00 -0.04 2.98 3.03 1d0mA1 TYR 234 HD2 -0.05 -0.00 -0.02 -0.04 7.15 7.03 1d0mA1 TYR 234 HE2 -0.15 -0.02 -0.06 -0.04 6.85 6.59 1d0mA1 ALA 235 H 0.08 0.39 0.09 -0.55 8.40 8.41 1d0mA1 ALA 235 HA 0.10 -0.00 0.62 -0.75 4.34 4.31 1d0mA1 ALA 235 HB3 -0.03 0.00 0.05 -0.04 1.41 1.40 1d0mA1 VAL 236 H 0.00 0.15 0.17 -0.55 8.24 8.01 1d0mA1 VAL 236 HA 0.05 0.24 0.75 -0.75 4.13 4.41 1d0mA1 VAL 236 HB 0.19 -0.04 -0.10 -0.04 2.12 2.12 1d0mA1 VAL 236 HG13 0.12 0.07 -0.29 -0.04 0.97 0.83 1d0mA1 VAL 236 HG23 0.09 -0.02 -0.21 -0.04 0.95 0.77 1d0mA1 ASP 237 H 0.08 0.28 -0.02 -0.55 8.40 8.20 1d0mA1 ASP 237 HA 0.10 0.06 0.54 -0.75 4.63 4.58 1d0mA1 ASP 237 HB2 0.06 0.08 -0.22 -0.04 2.71 2.59 1d0mA1 ASP 237 HB3 0.06 0.13 0.09 -0.04 2.70 2.93 1d0mA1 PHE 238 H 0.23 0.47 -0.01 -0.55 8.34 8.48 1d0mA1 PHE 238 HA 0.06 0.17 0.27 -0.75 4.62 4.36 1d0mA1 PHE 238 HB2 0.02 0.04 0.12 -0.04 3.15 3.29 1d0mA1 PHE 238 HB3 0.00 0.07 -0.15 -0.04 3.06 2.94 1d0mA1 PHE 238 HD2 0.08 0.03 -0.02 -0.04 7.28 7.33 1d0mA1 PHE 238 HE2 0.12 0.12 0.02 -0.04 7.38 7.61 1d0mA1 PHE 238 HZ 0.12 0.03 -0.42 -0.04 7.32 7.01 1d0mA1 SER 239 H 0.10 -0.01 -0.27 -0.55 8.46 7.73 1d0mA1 SER 239 HA -0.03 0.18 0.55 -0.75 4.49 4.45 1d0mA1 SER 239 HB2 0.03 0.08 0.08 -0.04 3.95 4.11 1d0mA1 SER 239 HB3 0.05 -0.14 0.04 -0.04 3.93 3.84 1d0mA1 GLY 240 H 0.03 0.15 -0.31 -0.55 8.43 7.75 1d0mA1 GLY 240 HA2 0.00 0.09 0.26 -0.51 4.01 3.85 1d0mA1 GLY 240 HA3 -0.02 0.18 0.37 -0.51 4.01 4.03 1d0mA1 ASP 241 H 0.06 -0.01 -0.14 -0.55 8.40 7.76 1d0mA1 ASP 241 HA 0.06 0.27 0.71 -0.75 4.63 4.92 1d0mA1 ASP 241 HB2 0.08 0.07 0.14 -0.04 2.71 2.96 1d0mA1 ASP 241 HB3 0.06 0.04 -0.01 -0.04 2.70 2.74 1d0mA1 GLY 242 H 0.05 0.01 -0.32 -0.55 8.43 7.62 1d0mA1 GLY 242 HA2 -0.02 0.03 0.24 -0.51 4.01 3.75 1d0mA1 GLY 242 HA3 -0.02 0.22 0.63 -0.51 4.01 4.33 1d0mA1 HIS 243 H 0.17 0.00 -0.30 -0.55 8.41 7.74 1d0mA1 HIS 243 HA 0.07 0.26 0.89 -0.75 4.63 5.10 1d0mA1 HIS 243 HB2 0.06 -0.09 -0.06 -0.04 3.26 3.14 1d0mA1 HIS 243 HB3 0.08 0.05 -0.14 -0.04 3.20 3.15 1d0mA1 HIS 243 HD2 0.03 0.15 -0.19 -0.04 6.97 6.92 1d0mA1 HIS 243 HE1 0.03 0.05 -0.05 -0.04 7.75 7.73 1d0mA1 ILE 244 H 0.17 0.30 0.01 -0.55 8.25 8.17 1d0mA1 ILE 244 HA 0.13 0.02 0.59 -0.75 4.18 4.17 1d0mA1 ILE 244 HB 0.24 0.06 0.07 -0.04 1.89 2.22 1d0mA1 ILE 244 HG12 0.05 -0.14 -0.40 -0.04 1.49 0.96 1d0mA1 ILE 244 HG13 0.06 -0.03 -0.17 -0.04 1.21 1.02 1d0mA1 ILE 244 HG23 0.09 0.03 -0.34 -0.04 0.93 0.66 1d0mA1 ILE 244 HD13 -0.07 0.07 -0.16 -0.04 0.88 0.67 1d0mA1 ASN 245 H 0.15 0.20 0.10 -0.55 8.53 8.43 1d0mA1 ASN 245 HA 0.26 0.20 0.75 -0.75 4.76 5.22 1d0mA1 ASN 245 HB2 0.17 0.12 -0.08 -0.04 2.88 3.05 1d0mA1 ASN 245 HB3 0.16 -0.09 0.13 -0.04 2.79 2.95 1d0mA1 ASN 245 HD21 0.18 0.08 -0.10 -0.04 7.03 7.15 1d0mA1 ASN 245 HD22 0.14 0.03 -0.07 -0.04 7.74 7.79 1d0mA1 LEU 246 H 0.21 0.28 0.08 -0.55 8.37 8.39 1d0mA1 LEU 246 HA -0.16 0.14 0.47 -0.75 4.35 4.04 1d0mA1 LEU 246 HB2 -0.84 0.02 -0.05 -0.04 1.64 0.74 1d0mA1 LEU 246 HB3 -0.61 0.02 -0.06 -0.04 1.64 0.95 1d0mA1 LEU 246 HG 0.08 0.03 -0.11 -0.04 1.64 1.60 1d0mA1 LEU 246 HD13 -0.05 0.02 -0.09 -0.04 0.93 0.77 1d0mA1 LEU 246 HD23 -0.22 0.01 -0.10 -0.04 0.89 0.54 1d0mA1 TRP 247 H 0.45 0.08 -0.32 -0.55 7.97 7.63 1d0mA1 TRP 247 HA 0.22 0.09 0.75 -0.75 4.62 4.92 1d0mA1 TRP 247 HB2 0.07 0.01 0.02 -0.04 3.23 3.28 1d0mA1 TRP 247 HB3 0.09 0.09 0.14 -0.04 3.23 3.51 1d0mA1 TRP 247 HD1 -0.03 0.07 0.04 -0.04 7.22 7.25 1d0mA1 TRP 247 HE1 -0.04 0.17 0.07 -0.04 10.20 10.36 1d0mA1 TRP 247 HE3 0.04 -0.08 0.00 -0.04 7.59 7.51 1d0mA1 TRP 247 HZ2 -0.01 0.35 0.07 -0.04 7.44 7.80 1d0mA1 TRP 247 HZ3 0.01 0.05 -0.04 -0.04 7.13 7.11 1d0mA1 TRP 247 HH2 0.05 0.05 -0.08 -0.04 7.19 7.17 1d0mA1 ASP 248 H 0.14 0.27 -0.41 -0.55 8.40 7.85 1d0mA1 ASP 248 HA 0.11 0.26 0.75 -0.75 4.63 4.99 1d0mA1 ASP 248 HB2 0.12 0.04 0.06 -0.04 2.71 2.90 1d0mA1 ASP 248 HB3 0.06 0.02 0.23 -0.04 2.70 2.97 1d0mA1 PRO 249 HA -0.90 0.06 0.38 -0.51 4.44 3.47 1d0mA1 PRO 249 HB2 -1.35 0.06 -0.03 -0.04 2.28 0.92 1d0mA1 PRO 249 HB3 -0.94 0.11 0.06 -0.04 2.02 1.21 1d0mA1 PRO 249 HG2 -0.22 -0.04 0.11 -0.04 2.03 1.84 1d0mA1 PRO 249 HG3 -0.06 0.14 0.08 -0.04 2.03 2.15 1d0mA1 PRO 249 HD2 0.01 0.09 0.29 -0.04 3.68 4.02 1d0mA1 PRO 249 HD3 -0.01 0.29 0.13 -0.04 3.65 4.01 1d0mA1 VAL 250 H -0.17 0.14 -0.20 -0.55 8.24 7.46 1d0mA1 VAL 250 HA -0.07 0.13 0.44 -0.75 4.13 3.87 1d0mA1 VAL 250 HB 0.02 -0.05 0.05 -0.04 2.12 2.10 1d0mA1 VAL 250 HG13 0.12 0.00 -0.21 -0.04 0.97 0.84 1d0mA1 VAL 250 HG23 0.02 0.02 0.03 -0.04 0.95 0.99 1d0mA1 ASP 251 H -0.02 0.14 -0.15 -0.55 8.40 7.82 1d0mA1 ASP 251 HA 0.12 -0.08 0.53 -0.75 4.63 4.45 1d0mA1 ASP 251 HB2 0.01 0.18 0.26 -0.04 2.71 3.12 1d0mA1 ASP 251 HB3 0.01 0.07 0.03 -0.04 2.70 2.76 1d0mA1 ALA 252 H -0.14 0.50 -0.11 -0.55 8.40 8.10 1d0mA1 ALA 252 HA -0.30 0.03 0.46 -0.75 4.34 3.78 1d0mA1 ALA 252 HB3 -0.17 0.04 0.05 -0.04 1.41 1.29 1d0mA1 ILE 253 H -0.16 0.42 -0.26 -0.55 8.25 7.71 1d0mA1 ILE 253 HA -0.17 0.03 0.36 -0.75 4.18 3.64 1d0mA1 ILE 253 HB -0.07 0.11 0.17 -0.04 1.89 2.06 1d0mA1 ILE 253 HG12 0.00 -0.04 -0.04 -0.04 1.49 1.37 1d0mA1 ILE 253 HG13 -0.07 0.06 0.05 -0.04 1.21 1.21 1d0mA1 ILE 253 HG23 -0.12 -0.02 -0.25 -0.04 0.93 0.49 1d0mA1 ILE 253 HD13 -0.22 -0.02 -0.09 -0.04 0.88 0.51 1d0mA1 GLY 254 H -0.29 0.42 -0.05 -0.55 8.43 7.97 1d0mA1 GLY 254 HA2 -0.93 0.04 0.39 -0.51 4.01 3.01 1d0mA1 GLY 254 HA3 -1.23 0.03 0.33 -0.51 4.01 2.63 1d0mA1 SER 255 H -0.23 0.42 -0.33 -0.55 8.46 7.77 1d0mA1 SER 255 HA -0.08 0.17 0.60 -0.75 4.49 4.43 1d0mA1 SER 255 HB2 -0.42 0.03 0.16 -0.04 3.95 3.69 1d0mA1 SER 255 HB3 -0.28 -0.01 0.02 -0.04 3.93 3.62 1d0mA1 VAL 256 H -0.17 0.56 -0.09 -0.55 8.24 7.98 1d0mA1 VAL 256 HA 0.33 0.05 0.44 -0.75 4.13 4.20 1d0mA1 VAL 256 HB -0.20 0.12 0.17 -0.04 2.12 2.16 1d0mA1 VAL 256 HG13 -0.38 -0.02 -0.14 -0.04 0.97 0.39 1d0mA1 VAL 256 HG23 -0.00 0.03 0.01 -0.04 0.95 0.94 1d0mA1 ALA 257 H -0.29 0.43 -0.15 -0.55 8.40 7.84 1d0mA1 ALA 257 HA -0.28 0.01 0.41 -0.75 4.34 3.73 1d0mA1 ALA 257 HB3 -0.29 0.02 0.07 -0.04 1.41 1.16 1d0mA1 ASN 258 H -0.53 0.52 -0.14 -0.55 8.53 7.83 1d0mA1 ASN 258 HA -0.46 0.00 0.41 -0.75 4.76 3.97 1d0mA1 ASN 258 HB2 -0.59 -0.01 0.13 -0.04 2.88 2.37 1d0mA1 ASN 258 HB3 -0.07 0.22 0.16 -0.04 2.79 3.06 1d0mA1 ASN 258 HD21 0.16 -0.02 -0.03 -0.04 7.03 7.09 1d0mA1 ASN 258 HD22 0.15 0.60 0.01 -0.04 7.74 8.46 1d0mA1 TYR 259 H 0.20 0.47 -0.30 -0.55 8.29 8.12 1d0mA1 TYR 259 HA -0.17 0.03 0.42 -0.75 4.56 4.07 1d0mA1 TYR 259 HB2 0.21 0.11 0.11 -0.04 3.06 3.44 1d0mA1 TYR 259 HB3 0.26 0.09 0.12 -0.04 2.98 3.41 1d0mA1 TYR 259 HD2 -0.30 0.00 -0.25 -0.04 7.15 6.56 1d0mA1 TYR 259 HE2 -0.64 -0.07 -0.18 -0.04 6.85 5.92 1d0mA1 PHE 260 H 0.41 0.44 -0.28 -0.55 8.34 8.36 1d0mA1 PHE 260 HA 0.19 0.04 0.28 -0.75 4.62 4.37 1d0mA1 PHE 260 HB2 -0.15 0.12 0.17 -0.04 3.15 3.25 1d0mA1 PHE 260 HB3 -0.12 -0.05 -0.09 -0.04 3.06 2.77 1d0mA1 PHE 260 HD2 -0.31 0.04 -0.05 -0.04 7.28 6.92 1d0mA1 PHE 260 HE2 -0.31 -0.03 -0.04 -0.04 7.38 6.95 1d0mA1 PHE 260 HZ -0.24 -0.05 -0.00 -0.04 7.32 6.98 1d0mA1 LYS 261 H 0.18 0.63 -0.03 -0.55 8.42 8.64 1d0mA1 LYS 261 HA 0.30 0.04 0.40 -0.75 4.32 4.30 1d0mA1 LYS 261 HB2 0.29 0.06 0.14 -0.04 1.87 2.32 1d0mA1 LYS 261 HB3 0.21 0.03 0.16 -0.04 1.79 2.15 1d0mA1 LYS 261 HG2 0.18 -0.04 -0.18 -0.04 1.46 1.38 1d0mA1 LYS 261 HG3 0.22 0.02 0.08 -0.04 1.46 1.75 1d0mA1 LYS 261 HD2 0.31 0.08 0.13 -0.04 1.69 2.17 1d0mA1 LYS 261 HD3 0.31 -0.04 0.02 -0.04 1.68 1.93 1d0mA1 LYS 261 HE2 0.13 -0.06 -0.00 -0.04 2.99 3.02 1d0mA1 LYS 261 HE3 0.16 -0.00 0.02 -0.04 2.99 3.13 1d0mA1 ALA 262 H 0.05 0.63 -0.22 -0.55 8.40 8.31 1d0mA1 ALA 262 HA -0.01 -0.02 0.37 -0.75 4.34 3.93 1d0mA1 ALA 262 HB3 -0.12 0.01 0.10 -0.04 1.41 1.36 1d0mA1 HIS 263 H 0.02 0.36 -0.56 -0.55 8.41 7.68 1d0mA1 HIS 263 HA -0.11 0.14 0.88 -0.75 4.63 4.78 1d0mA1 HIS 263 HB2 -0.21 0.09 0.09 -0.04 3.26 3.19 1d0mA1 HIS 263 HB3 -0.15 -0.11 0.19 -0.04 3.20 3.08 1d0mA1 HIS 263 HD2 -0.17 -0.06 0.00 -0.04 6.97 6.70 1d0mA1 HIS 263 HE1 -2.20 -0.08 -0.06 -0.04 7.75 5.37 1d0mA1 GLY 264 H 0.06 0.49 -0.36 -0.55 8.43 8.07 1d0mA1 GLY 264 HA2 0.07 0.00 0.23 -0.51 4.01 3.80 1d0mA1 GLY 264 HA3 0.08 0.05 0.53 -0.51 4.01 4.15 1d0mA1 TRP 265 H 0.32 0.48 -0.11 -0.55 7.97 8.12 1d0mA1 TRP 265 HA 0.08 -0.09 0.29 -0.75 4.62 4.14 1d0mA1 TRP 265 HB2 0.19 0.01 -0.13 -0.04 3.23 3.27 1d0mA1 TRP 265 HB3 0.19 0.02 -0.21 -0.04 3.23 3.18 1d0mA1 TRP 265 HD1 0.17 0.07 -0.47 -0.04 7.22 6.94 1d0mA1 TRP 265 HE1 0.15 0.02 0.04 -0.04 10.20 10.37 1d0mA1 TRP 265 HE3 0.16 0.04 -0.04 -0.04 7.59 7.71 1d0mA1 TRP 265 HZ2 0.08 -0.04 0.02 -0.04 7.44 7.45 1d0mA1 TRP 265 HZ3 0.12 0.05 -0.02 -0.04 7.13 7.24 1d0mA1 TRP 265 HH2 0.05 -0.09 -0.04 -0.04 7.19 7.07 1d0mA1 VAL 266 H -0.53 0.04 0.17 -0.55 8.24 7.38 1d0mA1 VAL 266 HA 0.01 0.17 0.81 -0.75 4.13 4.37 1d0mA1 VAL 266 HB -0.20 -0.13 0.14 -0.04 2.12 1.89 1d0mA1 VAL 266 HG13 -0.02 0.02 -0.03 -0.04 0.97 0.90 1d0mA1 VAL 266 HG23 -0.06 0.03 0.04 -0.04 0.95 0.92 1d0mA1 LYS 267 H 0.14 0.20 0.13 -0.55 8.42 8.34 1d0mA1 LYS 267 HA 0.39 0.12 0.52 -0.75 4.32 4.60 1d0mA1 LYS 267 HB2 0.30 0.13 0.18 -0.04 1.87 2.44 1d0mA1 LYS 267 HB3 0.17 -0.06 0.17 -0.04 1.79 2.02 1d0mA1 LYS 267 HG2 0.23 -0.06 -0.18 -0.04 1.46 1.40 1d0mA1 LYS 267 HG3 0.44 0.05 0.08 -0.04 1.46 1.99 1d0mA1 LYS 267 HD2 0.22 0.05 0.05 -0.04 1.69 1.96 1d0mA1 LYS 267 HD3 0.12 -0.04 -0.00 -0.04 1.68 1.72 1d0mA1 LYS 267 HE2 0.02 -0.06 -0.03 -0.04 2.99 2.87 1d0mA1 LYS 267 HE3 0.14 -0.03 -0.03 -0.04 2.99 3.03 1d0mA1 GLY 268 H 0.32 0.17 0.21 -0.55 8.43 8.58 1d0mA1 GLY 268 HA2 0.23 -0.03 0.38 -0.51 4.01 4.07 1d0mA1 GLY 268 HA3 0.14 0.10 0.54 -0.51 4.01 4.28 1d0mA1 ASP 269 H -0.05 0.31 -0.55 -0.55 8.40 7.57 1d0mA1 ASP 269 HA 0.03 0.03 0.47 -0.75 4.63 4.40 1d0mA1 ASP 269 HB2 -0.20 0.00 0.05 -0.04 2.71 2.51 1d0mA1 ASP 269 HB3 -0.09 0.00 -0.00 -0.04 2.70 2.56 1d0mA1 GLN 270 H 0.04 0.09 0.14 -0.55 8.47 8.20 1d0mA1 GLN 270 HA 0.04 0.10 0.52 -0.75 4.36 4.27 1d0mA1 GLN 270 HB2 -0.02 0.00 0.02 -0.04 2.15 2.11 1d0mA1 GLN 270 HB3 0.04 0.00 -0.03 -0.04 2.02 1.99 1d0mA1 GLN 270 HG2 0.11 0.00 0.01 -0.04 2.40 2.48 1d0mA1 GLN 270 HG3 0.08 0.01 0.03 -0.04 2.39 2.48 1d0mA1 GLN 270 HE21 0.05 0.42 -0.02 -0.04 6.97 7.39 1d0mA1 GLN 270 HE22 0.09 0.00 -0.04 -0.04 7.69 7.70 1d0mA1 VAL 271 H -0.13 0.14 0.15 -0.55 8.24 7.85 1d0mA1 VAL 271 HA -0.31 0.03 0.52 -0.75 4.13 3.61 1d0mA1 VAL 271 HB -1.53 -0.03 0.15 -0.04 2.12 0.67 1d0mA1 VAL 271 HG13 -0.72 -0.00 -0.20 -0.04 0.97 0.01 1d0mA1 VAL 271 HG23 -0.10 0.03 -0.03 -0.04 0.95 0.81 1d0mA1 ALA 272 H -0.57 0.26 0.18 -0.55 8.40 7.73 1d0mA1 ALA 272 HA -0.11 0.22 0.73 -0.75 4.34 4.42 1d0mA1 ALA 272 HB3 -0.40 0.00 -0.10 -0.04 1.41 0.87 1d0mA1 VAL 273 H 0.30 0.56 0.22 -0.55 8.24 8.77 1d0mA1 VAL 273 HA 0.35 0.14 0.93 -0.75 4.13 4.80 1d0mA1 VAL 273 HB 0.04 -0.01 0.12 -0.04 2.12 2.23 1d0mA1 VAL 273 HG13 -0.02 0.10 -0.06 -0.04 0.97 0.95 1d0mA1 VAL 273 HG23 0.06 0.01 -0.23 -0.04 0.95 0.75 1d0mA1 MET 274 H -0.06 0.13 0.11 -0.55 8.47 8.10 1d0mA1 MET 274 HA -0.95 0.06 0.53 -0.75 4.52 3.40 1d0mA1 MET 274 HB2 -1.80 -0.05 0.08 -0.04 2.15 0.35 1d0mA1 MET 274 HB3 -0.48 -0.02 0.07 -0.04 2.03 1.56 1d0mA1 MET 274 HG2 -0.43 0.18 -0.02 -0.04 2.63 2.32 1d0mA1 MET 274 HG3 -1.14 0.06 0.13 -0.04 2.56 1.57 1d0mA1 MET 274 HE3 -0.26 -0.01 -0.02 -0.04 2.10 1.77 1d0mA1 ALA 275 H -0.30 0.71 0.42 -0.55 8.40 8.69 1d0mA1 ALA 275 HA 0.09 0.20 1.12 -0.75 4.34 5.01 1d0mA1 ALA 275 HB3 0.09 -0.02 -0.16 -0.04 1.41 1.29 1d0mA1 ASN 276 H 0.04 0.64 0.34 -0.55 8.53 9.00 1d0mA1 ASN 276 HA -0.02 0.06 0.76 -0.75 4.76 4.81 1d0mA1 ASN 276 HB2 0.01 -0.01 0.16 -0.04 2.88 3.00 1d0mA1 ASN 276 HB3 -0.00 0.00 0.05 -0.04 2.79 2.80 1d0mA1 ASN 276 HD21 -0.01 0.01 -0.08 -0.04 7.03 6.90 1d0mA1 ASN 276 HD22 -0.00 0.01 -0.11 -0.04 7.74 7.59 1d0mA1 GLY 277 H 0.01 0.08 0.16 -0.55 8.43 8.13 1d0mA1 GLY 277 HA2 -0.00 -0.04 0.37 -0.51 4.01 3.82 1d0mA1 GLY 277 HA3 -0.03 0.49 0.90 -0.51 4.01 4.86 1d0mA1 GLN 278 H -0.08 0.30 0.23 -0.55 8.47 8.38 1d0mA1 GLN 278 HA -0.26 0.10 0.79 -0.75 4.36 4.23 1d0mA1 GLN 278 HB2 -0.03 0.04 0.07 -0.04 2.15 2.19 1d0mA1 GLN 278 HB3 0.06 -0.04 0.06 -0.04 2.02 2.06 1d0mA1 GLN 278 HG2 0.05 -0.10 -0.19 -0.04 2.40 2.12 1d0mA1 GLN 278 HG3 0.08 0.01 -0.00 -0.04 2.39 2.43 1d0mA1 GLN 278 HE21 0.19 0.19 0.07 -0.04 6.97 7.38 1d0mA1 GLN 278 HE22 0.13 -0.09 -0.31 -0.04 7.69 7.37 1d0mA1 ALA 279 H -1.35 0.10 -0.07 -0.55 8.40 6.52 1d0mA1 ALA 279 HA -0.29 0.33 0.72 -0.75 4.34 4.35 1d0mA1 ALA 279 HB3 -0.48 0.00 -0.07 -0.04 1.41 0.82 1d0mA1 PRO 280 HA 0.00 0.09 0.36 -0.51 4.44 4.39 1d0mA1 PRO 280 HB2 0.01 0.06 -0.03 -0.04 2.28 2.28 1d0mA1 PRO 280 HB3 0.05 -0.02 0.06 -0.04 2.02 2.08 1d0mA1 PRO 280 HG2 -0.04 0.04 -0.01 -0.04 2.03 1.98 1d0mA1 PRO 280 HG3 -0.01 0.04 0.00 -0.04 2.03 2.02 1d0mA1 PRO 280 HD2 -0.14 0.30 -0.03 -0.04 3.68 3.77 1d0mA1 PRO 280 HD3 -0.10 0.01 -0.13 -0.04 3.65 3.38 1d0mA1 GLY 281 H -0.10 0.08 -0.28 -0.55 8.43 7.59 1d0mA1 GLY 281 HA2 -0.03 0.07 0.48 -0.51 4.01 4.02 1d0mA1 GLY 281 HA3 -0.06 -0.01 0.28 -0.51 4.01 3.71 1d0mA1 LEU 282 H -0.13 0.10 -0.16 -0.55 8.37 7.63 1d0mA1 LEU 282 HA -0.01 0.10 0.47 -0.75 4.35 4.15 1d0mA1 LEU 282 HB2 -0.27 0.05 0.04 -0.04 1.64 1.41 1d0mA1 LEU 282 HB3 -0.31 0.06 0.03 -0.04 1.64 1.38 1d0mA1 LEU 282 HG -0.22 -0.07 0.01 -0.04 1.64 1.31 1d0mA1 LEU 282 HD13 -0.73 0.01 -0.07 -0.04 0.93 0.09 1d0mA1 LEU 282 HD23 -0.04 0.00 -0.06 -0.04 0.89 0.74 1d0mA1 PRO 283 HA 0.02 0.08 0.52 -0.51 4.44 4.55 1d0mA1 PRO 283 HB2 0.06 -0.04 -0.01 -0.04 2.28 2.25 1d0mA1 PRO 283 HB3 0.01 0.01 0.11 -0.04 2.02 2.11 1d0mA1 PRO 283 HG2 0.04 0.00 0.08 -0.04 2.03 2.11 1d0mA1 PRO 283 HG3 0.02 0.09 0.08 -0.04 2.03 2.18 1d0mA1 PRO 283 HD2 0.24 0.04 0.20 -0.04 3.68 4.12 1d0mA1 PRO 283 HD3 0.06 0.21 0.24 -0.04 3.65 4.12 1d0mA1 ASN 284 H 0.00 0.15 0.20 -0.55 8.53 8.33 1d0mA1 ASN 284 HA 0.08 0.23 1.07 -0.75 4.76 5.39 1d0mA1 ASN 284 HB2 0.02 0.03 0.12 -0.04 2.88 3.01 1d0mA1 ASN 284 HB3 0.05 0.10 -0.28 -0.04 2.79 2.62 1d0mA1 ASN 284 HD21 -0.11 -0.03 -0.03 -0.04 7.03 6.82 1d0mA1 ASN 284 HD22 -0.01 0.17 -0.12 -0.04 7.74 7.74 1d0mA1 GLY 285 H 0.03 0.60 0.30 -0.55 8.43 8.81 1d0mA1 GLY 285 HA2 0.02 -0.04 0.42 -0.51 4.01 3.89 1d0mA1 GLY 285 HA3 -0.09 0.19 0.79 -0.51 4.01 4.39 1d0mA1 PHE 286 H 0.19 0.12 0.13 -0.55 8.34 8.23 1d0mA1 PHE 286 HA 0.14 0.09 0.36 -0.75 4.62 4.46 1d0mA1 PHE 286 HB2 0.27 0.10 0.03 -0.04 3.15 3.50 1d0mA1 PHE 286 HB3 0.28 -0.08 0.04 -0.04 3.06 3.25 1d0mA1 PHE 286 HD2 0.11 -0.05 -0.12 -0.04 7.28 7.18 1d0mA1 PHE 286 HE2 -0.04 0.05 -0.12 -0.04 7.38 7.23 1d0mA1 PHE 286 HZ -0.03 0.09 -0.11 -0.04 7.32 7.23 1d0mA1 LYS 287 H -0.49 -0.04 -0.39 -0.55 8.42 6.94 1d0mA1 LYS 287 HA -0.04 0.19 0.55 -0.75 4.32 4.26 1d0mA1 LYS 287 HB2 -0.32 -0.04 -0.04 -0.04 1.87 1.43 1d0mA1 LYS 287 HB3 -0.18 0.04 -0.01 -0.04 1.79 1.60 1d0mA1 LYS 287 HG2 -0.17 0.07 -0.04 -0.04 1.46 1.28 1d0mA1 LYS 287 HG3 -1.10 -0.11 -0.08 -0.04 1.46 0.12 1d0mA1 LYS 287 HD2 -0.31 -0.02 -0.02 -0.04 1.69 1.29 1d0mA1 LYS 287 HD3 -0.17 0.03 -0.03 -0.04 1.68 1.47 1d0mA1 LYS 287 HE2 -0.09 0.03 -0.03 -0.04 2.99 2.87 1d0mA1 LYS 287 HE3 -0.25 -0.03 -0.03 -0.04 2.99 2.64 1d0mA1 THR 288 H -0.08 0.16 -0.34 -0.55 8.28 7.47 1d0mA1 THR 288 HA -0.18 0.09 0.37 -0.75 4.39 3.91 1d0mA1 THR 288 HB -0.16 0.02 0.03 -0.04 4.32 4.18 1d0mA1 THR 288 HG23 -0.02 0.01 -0.30 -0.04 1.22 0.87 1d0mA1 LYS 289 H -0.53 0.19 0.11 -0.55 8.42 7.64 1d0mA1 LYS 289 HA -0.11 0.17 0.70 -0.75 4.32 4.33 1d0mA1 LYS 289 HB2 -0.14 0.14 -0.24 -0.04 1.87 1.59 1d0mA1 LYS 289 HB3 -0.20 -0.04 0.05 -0.04 1.79 1.56 1d0mA1 LYS 289 HG2 -0.10 -0.04 -0.12 -0.04 1.46 1.15 1d0mA1 LYS 289 HG3 -0.09 -0.00 -0.32 -0.04 1.46 1.02 1d0mA1 LYS 289 HD2 -0.06 -0.06 -0.11 -0.04 1.69 1.42 1d0mA1 LYS 289 HD3 -0.07 0.04 -0.11 -0.04 1.68 1.50 1d0mA1 LYS 289 HE2 -0.13 -0.00 -0.08 -0.04 2.99 2.74 1d0mA1 LYS 289 HE3 -0.14 0.09 -0.11 -0.04 2.99 2.79 1d0mA1 TYR 290 H 0.07 0.78 0.34 -0.55 8.29 8.93 1d0mA1 TYR 290 HA -0.02 0.13 0.91 -0.75 4.56 4.83 1d0mA1 TYR 290 HB2 -0.04 0.04 -0.06 -0.04 3.06 2.97 1d0mA1 TYR 290 HB3 -0.03 -0.04 0.04 -0.04 2.98 2.90 1d0mA1 TYR 290 HD2 -0.04 -0.02 -0.09 -0.04 7.15 6.96 1d0mA1 TYR 290 HE2 -0.04 0.01 -0.00 -0.04 6.85 6.78 1d0mA1 SER 291 H 0.11 0.09 0.20 -0.55 8.46 8.32 1d0mA1 SER 291 HA 0.07 0.27 0.92 -0.75 4.49 5.00 1d0mA1 SER 291 HB2 0.04 0.07 0.25 -0.04 3.95 4.28 1d0mA1 SER 291 HB3 0.04 0.07 0.15 -0.04 3.93 4.15 1d0mA1 ILE 292 H 0.08 0.77 0.26 -0.55 8.25 8.81 1d0mA1 ILE 292 HA 0.18 0.08 0.34 -0.75 4.18 4.03 1d0mA1 ILE 292 HB 0.06 -0.03 0.12 -0.04 1.89 2.00 1d0mA1 ILE 292 HG12 0.09 0.00 -0.15 -0.04 1.49 1.38 1d0mA1 ILE 292 HG13 0.06 0.22 0.06 -0.04 1.21 1.51 1d0mA1 ILE 292 HG23 0.08 -0.00 -0.05 -0.04 0.93 0.92 1d0mA1 ILE 292 HD13 0.16 -0.02 -0.27 -0.04 0.88 0.71 1d0mA1 SER 293 H 0.05 0.14 -0.10 -0.55 8.46 8.00 1d0mA1 SER 293 HA 0.03 0.10 0.35 -0.75 4.49 4.21 1d0mA1 SER 293 HB2 0.02 0.04 0.11 -0.04 3.95 4.08 1d0mA1 SER 293 HB3 0.03 -0.03 0.05 -0.04 3.93 3.94 1d0mA1 GLN 294 H 0.04 0.12 -0.38 -0.55 8.47 7.72 1d0mA1 GLN 294 HA 0.00 0.10 0.48 -0.75 4.36 4.19 1d0mA1 GLN 294 HB2 0.09 0.09 0.13 -0.04 2.15 2.42 1d0mA1 GLN 294 HB3 0.04 0.06 -0.06 -0.04 2.02 2.02 1d0mA1 GLN 294 HG2 0.04 0.05 0.03 -0.04 2.40 2.49 1d0mA1 GLN 294 HG3 0.06 -0.09 0.07 -0.04 2.39 2.39 1d0mA1 GLN 294 HE21 0.14 0.05 0.04 -0.04 6.97 7.15 1d0mA1 GLN 294 HE22 0.08 0.01 0.02 -0.04 7.69 7.76 1d0mA1 LEU 295 H 0.00 0.38 -0.18 -0.55 8.37 8.03 1d0mA1 LEU 295 HA -0.20 0.07 0.45 -0.75 4.35 3.92 1d0mA1 LEU 295 HB2 0.02 0.09 0.04 -0.04 1.64 1.75 1d0mA1 LEU 295 HB3 -0.28 -0.03 -0.11 -0.04 1.64 1.18 1d0mA1 LEU 295 HG -0.03 0.09 -0.13 -0.04 1.64 1.53 1d0mA1 LEU 295 HD13 -0.17 -0.00 -0.24 -0.04 0.93 0.48 1d0mA1 LEU 295 HD23 -0.44 -0.01 -0.15 -0.04 0.89 0.25 1d0mA1 ALA 296 H 0.02 0.53 -0.10 -0.55 8.40 8.31 1d0mA1 ALA 296 HA 0.02 0.33 0.54 -0.75 4.34 4.48 1d0mA1 ALA 296 HB3 0.03 0.00 0.10 -0.04 1.41 1.50 1d0mA1 ALA 297 H -0.02 0.35 -0.24 -0.55 8.40 7.94 1d0mA1 ALA 297 HA -0.02 0.04 0.39 -0.75 4.34 3.99 1d0mA1 ALA 297 HB3 -0.02 0.01 0.13 -0.04 1.41 1.49 1d0mA1 ALA 298 H -0.08 0.20 -0.90 -0.55 8.40 7.07 1d0mA1 ALA 298 HA -0.09 0.11 0.84 -0.75 4.34 4.45 1d0mA1 ALA 298 HB3 -0.18 -0.01 0.10 -0.04 1.41 1.28 1d0mA1 GLY 299 H -0.07 0.39 -0.15 -0.55 8.43 8.05 1d0mA1 GLY 299 HA2 -0.05 -0.02 0.28 -0.51 4.01 3.70 1d0mA1 GLY 299 HA3 -0.08 0.16 0.86 -0.51 4.01 4.44 1d0mA1 LEU 300 H -0.06 0.28 0.20 -0.55 8.37 8.24 1d0mA1 LEU 300 HA -0.04 0.42 1.04 -0.75 4.35 5.02 1d0mA1 LEU 300 HB2 -0.12 -0.01 -0.21 -0.04 1.64 1.25 1d0mA1 LEU 300 HB3 -0.06 -0.06 -0.18 -0.04 1.64 1.30 1d0mA1 LEU 300 HG -0.26 0.05 -0.50 -0.04 1.64 0.88 1d0mA1 LEU 300 HD13 -0.39 -0.04 -0.24 -0.04 0.93 0.21 1d0mA1 LEU 300 HD23 -0.24 -0.01 -0.57 -0.04 0.89 0.03 1d0mA1 THR 301 H 0.08 0.43 0.28 -0.55 8.28 8.52 1d0mA1 THR 301 HA 0.09 0.16 0.72 -0.75 4.39 4.61 1d0mA1 THR 301 HB 0.01 0.06 -0.03 -0.04 4.32 4.32 1d0mA1 THR 301 HG23 0.01 0.01 -0.09 -0.04 1.22 1.11 1d0mA1 PRO 302 HA -0.09 0.15 0.75 -0.51 4.44 4.74 1d0mA1 PRO 302 HB2 -0.25 0.37 0.09 -0.04 2.28 2.46 1d0mA1 PRO 302 HB3 -0.83 -0.02 0.06 -0.04 2.02 1.20 1d0mA1 PRO 302 HG2 -0.11 0.02 0.09 -0.04 2.03 2.00 1d0mA1 PRO 302 HG3 -0.21 -0.03 0.09 -0.04 2.03 1.84 1d0mA1 PRO 302 HD2 -0.03 0.10 0.20 -0.04 3.68 3.91 1d0mA1 PRO 302 HD3 -0.06 0.13 0.08 -0.04 3.65 3.76 1d0mA1 GLN 303 H -0.04 0.56 0.27 -0.55 8.47 8.71 1d0mA1 GLN 303 HA -0.02 0.06 0.40 -0.75 4.36 4.05 1d0mA1 GLN 303 HB2 -0.04 -0.02 0.06 -0.04 2.15 2.11 1d0mA1 GLN 303 HB3 -0.02 -0.03 0.06 -0.04 2.02 1.99 1d0mA1 GLN 303 HG2 -0.04 -0.01 -0.07 -0.04 2.40 2.24 1d0mA1 GLN 303 HG3 -0.06 0.08 -0.22 -0.04 2.39 2.14 1d0mA1 GLN 303 HE21 -0.10 -0.03 -0.07 -0.04 6.97 6.73 1d0mA1 GLN 303 HE22 -0.07 0.02 -0.17 -0.04 7.69 7.42 1d0mA1 GLN 304 H -0.05 0.10 -0.32 -0.55 8.47 7.65 1d0mA1 GLN 304 HA 0.01 0.21 0.75 -0.75 4.36 4.58 1d0mA1 GLN 304 HB2 0.04 -0.06 -0.06 -0.04 2.15 2.03 1d0mA1 GLN 304 HB3 0.05 0.07 0.05 -0.04 2.02 2.15 1d0mA1 GLN 304 HG2 0.04 -0.14 -0.44 -0.04 2.40 1.82 1d0mA1 GLN 304 HG3 0.11 -0.03 -0.04 -0.04 2.39 2.39 1d0mA1 GLN 304 HE21 0.07 0.01 -0.00 -0.04 6.97 7.00 1d0mA1 GLN 304 HE22 0.11 -0.06 -0.02 -0.04 7.69 7.68 1d0mA1 PRO 305 HA -0.03 0.05 0.51 -0.51 4.44 4.46 1d0mA1 PRO 305 HB2 0.01 0.00 0.10 -0.04 2.28 2.36 1d0mA1 PRO 305 HB3 -0.00 0.02 0.12 -0.04 2.02 2.12 1d0mA1 PRO 305 HG2 0.01 0.04 0.09 -0.04 2.03 2.14 1d0mA1 PRO 305 HG3 0.00 0.08 0.06 -0.04 2.03 2.13 1d0mA1 PRO 305 HD2 0.03 0.09 0.20 -0.04 3.68 3.95 1d0mA1 PRO 305 HD3 0.01 0.19 0.19 -0.04 3.65 4.00 1d0mA1 LEU 306 H -0.05 0.17 0.20 -0.55 8.37 8.15 1d0mA1 LEU 306 HA 0.03 0.14 0.65 -0.75 4.35 4.41 1d0mA1 LEU 306 HB2 -0.04 0.06 0.05 -0.04 1.64 1.67 1d0mA1 LEU 306 HB3 0.02 -0.01 0.12 -0.04 1.64 1.73 1d0mA1 LEU 306 HG -0.25 0.08 0.06 -0.04 1.64 1.49 1d0mA1 LEU 306 HD13 -0.46 -0.00 -0.03 -0.04 0.93 0.39 1d0mA1 LEU 306 HD23 -0.27 -0.00 -0.07 -0.04 0.89 0.50 1d0mA1 GLY 307 H 0.01 0.01 -0.24 -0.55 8.43 7.66 1d0mA1 GLY 307 HA2 -0.01 0.04 0.27 -0.51 4.01 3.81 1d0mA1 GLY 307 HA3 -0.01 0.02 0.36 -0.51 4.01 3.87 1d0mA1 ASN 308 H -0.13 0.14 0.20 -0.55 8.53 8.19 1d0mA1 ASN 308 HA -0.05 0.15 0.61 -0.75 4.76 4.71 1d0mA1 ASN 308 HB2 -0.19 0.02 0.09 -0.04 2.88 2.76 1d0mA1 ASN 308 HB3 -0.09 -0.00 0.16 -0.04 2.79 2.81 1d0mA1 ASN 308 HD21 -0.03 0.01 -0.04 -0.04 7.03 6.93 1d0mA1 ASN 308 HD22 -0.04 0.06 -0.05 -0.04 7.74 7.67 1d0mA1 HIS 309 H -0.07 0.41 -0.18 -0.55 8.41 8.03 1d0mA1 HIS 309 HA -0.01 -0.01 0.59 -0.75 4.63 4.45 1d0mA1 HIS 309 HB2 -0.02 0.13 0.20 -0.04 3.26 3.53 1d0mA1 HIS 309 HB3 0.01 0.07 0.06 -0.04 3.20 3.29 1d0mA1 HIS 309 HD2 -0.02 0.13 0.10 -0.04 6.97 7.13 1d0mA1 HIS 309 HE1 -0.05 0.00 0.08 -0.04 7.75 7.74 1d0mA1 GLN 310 H 0.06 0.18 0.31 -0.55 8.47 8.47 1d0mA1 GLN 310 HA 0.05 0.12 0.69 -0.75 4.36 4.47 1d0mA1 GLN 310 HB2 0.02 0.02 0.10 -0.04 2.15 2.25 1d0mA1 GLN 310 HB3 0.02 -0.09 0.16 -0.04 2.02 2.07 1d0mA1 GLN 310 HG2 0.00 0.29 0.12 -0.04 2.40 2.77 1d0mA1 GLN 310 HG3 0.00 -0.03 0.06 -0.04 2.39 2.39 1d0mA1 GLN 310 HE21 -0.00 -0.02 -0.04 -0.04 6.97 6.86 1d0mA1 GLN 310 HE22 -0.01 0.07 0.01 -0.04 7.69 7.72 1d0mA1 GLN 311 H 0.09 0.17 0.07 -0.55 8.47 8.26 1d0mA1 GLN 311 HA 0.08 0.11 0.99 -0.75 4.36 4.79 1d0mA1 GLN 311 HB2 0.03 0.00 0.00 -0.04 2.15 2.14 1d0mA1 GLN 311 HB3 0.02 0.00 -0.04 -0.04 2.02 1.96 1d0mA1 GLN 311 HG2 0.03 -0.04 -0.23 -0.04 2.40 2.12 1d0mA1 GLN 311 HG3 0.03 -0.08 -0.33 -0.04 2.39 1.97 1d0mA1 GLN 311 HE21 -0.03 0.03 -0.11 -0.04 6.97 6.82 1d0mA1 GLN 311 HE22 -0.01 -0.06 -0.22 -0.04 7.69 7.35 1d0mA1 ALA 312 H 0.10 0.83 0.37 -0.55 8.40 9.15 1d0mA1 ALA 312 HA 0.04 0.21 0.66 -0.75 4.34 4.50 1d0mA1 ALA 312 HB3 0.17 -0.03 -0.15 -0.04 1.41 1.36 1d0mA1 SER 313 H 0.05 0.47 0.33 -0.55 8.46 8.76 1d0mA1 SER 313 HA 0.10 0.14 0.57 -0.75 4.49 4.54 1d0mA1 SER 313 HB2 0.07 0.09 0.04 -0.04 3.95 4.11 1d0mA1 SER 313 HB3 0.06 0.17 0.06 -0.04 3.93 4.18 1d0mA1 LEU 314 H 0.18 0.21 0.05 -0.55 8.37 8.26 1d0mA1 LEU 314 HA -0.01 0.31 1.02 -0.75 4.35 4.91 1d0mA1 LEU 314 HB2 -0.14 -0.00 -0.06 -0.04 1.64 1.40 1d0mA1 LEU 314 HB3 0.13 0.09 0.17 -0.04 1.64 1.99 1d0mA1 LEU 314 HG 0.11 -0.07 -0.38 -0.04 1.64 1.26 1d0mA1 LEU 314 HD13 -0.16 0.01 -0.09 -0.04 0.93 0.66 1d0mA1 LEU 314 HD23 -0.13 0.04 -0.19 -0.04 0.89 0.57 1d0mA1 LEU 315 H 0.05 0.63 0.17 -0.55 8.37 8.67 1d0mA1 LEU 315 HA -0.02 0.02 0.73 -0.75 4.35 4.33 1d0mA1 LEU 315 HB2 0.02 -0.05 -0.04 -0.04 1.64 1.53 1d0mA1 LEU 315 HB3 -0.23 -0.02 -0.09 -0.04 1.64 1.25 1d0mA1 LEU 315 HG -0.18 0.05 -0.29 -0.04 1.64 1.19 1d0mA1 LEU 315 HD13 -1.11 -0.00 -0.17 -0.04 0.93 -0.39 1d0mA1 LEU 315 HD23 -0.11 0.01 -0.32 -0.04 0.89 0.42 1d0mA1 ARG 316 H -0.04 0.16 0.08 -0.55 8.46 8.10 1d0mA1 ARG 316 HA -0.21 0.39 0.99 -0.75 4.34 4.77 1d0mA1 ARG 316 HB2 -0.12 0.09 -0.21 -0.04 1.90 1.62 1d0mA1 ARG 316 HB3 -0.13 -0.05 0.07 -0.04 1.80 1.65 1d0mA1 ARG 316 HG2 -0.24 -0.09 -0.31 -0.04 1.67 0.99 1d0mA1 ARG 316 HG3 -0.90 0.02 -0.13 -0.04 1.67 0.62 1d0mA1 ARG 316 HD2 -0.97 -0.01 -0.12 -0.04 3.22 2.09 1d0mA1 ARG 316 HD3 -0.22 0.11 -0.12 -0.04 3.22 2.95 1d0mA1 LEU 317 H 0.02 0.77 0.28 -0.55 8.37 8.88 1d0mA1 LEU 317 HA 0.05 0.10 0.91 -0.75 4.35 4.66 1d0mA1 LEU 317 HB2 0.06 0.03 0.07 -0.04 1.64 1.76 1d0mA1 LEU 317 HB3 -0.39 -0.03 -0.05 -0.04 1.64 1.13 1d0mA1 LEU 317 HG -0.22 0.01 -0.22 -0.04 1.64 1.17 1d0mA1 LEU 317 HD13 -0.80 0.01 -0.12 -0.04 0.93 -0.02 1d0mA1 LEU 317 HD23 -0.72 0.02 -0.15 -0.04 0.89 0.01 1d0mA1 ASP 318 H 0.33 0.12 0.18 -0.55 8.40 8.49 1d0mA1 ASP 318 HA 0.18 0.30 0.72 -0.75 4.63 5.08 1d0mA1 ASP 318 HB2 0.32 0.23 0.16 -0.04 2.71 3.38 1d0mA1 ASP 318 HB3 0.29 -0.29 0.36 -0.04 2.70 3.02 1d0mA1 VAL 319 H 0.08 0.63 0.24 -0.55 8.24 8.65 1d0mA1 VAL 319 HA 0.21 0.12 0.79 -0.75 4.13 4.49 1d0mA1 VAL 319 HB 0.14 0.04 0.16 -0.04 2.12 2.42 1d0mA1 VAL 319 HG13 0.34 0.01 -0.16 -0.04 0.97 1.12 1d0mA1 VAL 319 HG23 0.06 0.02 -0.15 -0.04 0.95 0.85 1d0mA1 GLY 320 H 0.03 -0.07 -0.37 -0.55 8.43 7.47 1d0mA1 GLY 320 HA2 -0.00 -0.01 0.23 -0.51 4.01 3.71 1d0mA1 GLY 320 HA3 0.01 0.20 0.48 -0.51 4.01 4.19 1d0mA1 THR 321 H -0.00 0.49 -0.10 -0.55 8.28 8.11 1d0mA1 THR 321 HA -0.03 0.18 0.58 -0.75 4.39 4.36 1d0mA1 THR 321 HB -0.01 0.01 0.11 -0.04 4.32 4.40 1d0mA1 THR 321 HG23 -0.00 0.01 0.02 -0.04 1.22 1.21 1d0mA1 GLY 322 H -0.10 0.01 -0.47 -0.55 8.43 7.32 1d0mA1 GLY 322 HA2 -0.27 0.11 0.21 -0.51 4.01 3.55 1d0mA1 GLY 322 HA3 -0.08 0.17 0.50 -0.51 4.01 4.10 1d0mA1 TYR 323 H 0.03 0.25 0.14 -0.55 8.29 8.16 1d0mA1 TYR 323 HA -0.05 0.18 1.07 -0.75 4.56 5.01 1d0mA1 TYR 323 HB2 -0.04 0.03 0.04 -0.04 3.06 3.05 1d0mA1 TYR 323 HB3 -0.46 0.03 -0.07 -0.04 2.98 2.44 1d0mA1 TYR 323 HD2 0.01 0.02 -0.15 -0.04 7.15 6.99 1d0mA1 TYR 323 HE2 0.04 -0.01 -0.08 -0.04 6.85 6.77 1d0mA1 GLN 324 H 0.03 0.56 0.34 -0.55 8.47 8.84 1d0mA1 GLN 324 HA -0.00 0.20 0.84 -0.75 4.36 4.65 1d0mA1 GLN 324 HB2 0.11 -0.01 -0.01 -0.04 2.15 2.21 1d0mA1 GLN 324 HB3 0.18 -0.14 0.17 -0.04 2.02 2.19 1d0mA1 GLN 324 HG2 -0.15 0.02 -0.16 -0.04 2.40 2.07 1d0mA1 GLN 324 HG3 -0.06 0.09 0.05 -0.04 2.39 2.43 1d0mA1 GLN 324 HE21 0.23 -0.00 -0.05 -0.04 6.97 7.11 1d0mA1 GLN 324 HE22 0.05 0.06 -0.02 -0.04 7.69 7.74 1d0mA1 TYR 325 H 0.05 0.31 0.18 -0.55 8.29 8.28 1d0mA1 TYR 325 HA 0.09 0.34 1.11 -0.75 4.56 5.34 1d0mA1 TYR 325 HB2 -0.08 0.14 0.01 -0.04 3.06 3.09 1d0mA1 TYR 325 HB3 -0.11 0.03 -0.10 -0.04 2.98 2.76 1d0mA1 TYR 325 HD2 -0.04 0.18 -0.05 -0.04 7.15 7.20 1d0mA1 TYR 325 HE2 -0.02 0.08 -0.12 -0.04 6.85 6.75 1d0mA1 TRP 326 H 0.27 0.64 0.32 -0.55 7.97 8.66 1d0mA1 TRP 326 HA 0.09 0.18 0.96 -0.75 4.62 5.10 1d0mA1 TRP 326 HB2 -0.14 -0.10 -0.11 -0.04 3.23 2.84 1d0mA1 TRP 326 HB3 -0.06 0.02 -0.26 -0.04 3.23 2.89 1d0mA1 TRP 326 HD1 -0.12 0.08 -0.44 -0.04 7.22 6.71 1d0mA1 TRP 326 HE1 -0.09 -0.03 -0.19 -0.04 10.20 9.85 1d0mA1 TRP 326 HE3 0.15 -0.04 -0.51 -0.04 7.59 7.14 1d0mA1 TRP 326 HZ2 0.08 0.01 -0.09 -0.04 7.44 7.40 1d0mA1 TRP 326 HZ3 0.54 0.07 -0.18 -0.04 7.13 7.53 1d0mA1 TRP 326 HH2 0.10 0.04 -0.07 -0.04 7.19 7.22 1d0mA1 TYR 327 H 0.45 0.75 0.20 -0.55 8.29 9.14 1d0mA1 TYR 327 HA 0.05 0.26 0.74 -0.75 4.56 4.85 1d0mA1 TYR 327 HB2 0.05 -0.04 0.22 -0.04 3.06 3.24 1d0mA1 TYR 327 HB3 0.01 0.03 -0.05 -0.04 2.98 2.93 1d0mA1 TYR 327 HD2 0.01 0.09 -0.16 -0.04 7.15 7.05 1d0mA1 TYR 327 HE2 -0.02 0.01 -0.28 -0.04 6.85 6.52 1d0mA1 GLY 328 H 0.03 0.72 0.17 -0.55 8.43 8.80 1d0mA1 GLY 328 HA2 -0.20 0.05 0.77 -0.51 4.01 4.11 1d0mA1 GLY 328 HA3 -0.12 -0.00 0.29 -0.51 4.01 3.68 1d0mA1 LEU 329 H -0.10 0.39 0.34 -0.55 8.37 8.45 1d0mA1 LEU 329 HA -0.14 0.22 0.82 -0.75 4.35 4.50 1d0mA1 LEU 329 HB2 -0.22 0.16 -0.09 -0.04 1.64 1.45 1d0mA1 LEU 329 HB3 -0.45 0.02 0.14 -0.04 1.64 1.31 1d0mA1 LEU 329 HG -0.10 -0.02 -0.27 -0.04 1.64 1.20 1d0mA1 LEU 329 HD13 -0.21 -0.03 -0.22 -0.04 0.93 0.43 1d0mA1 LEU 329 HD23 -0.38 0.02 -0.06 -0.04 0.89 0.42 1d0mA1 PRO 330 HA 0.04 0.07 0.45 -0.51 4.44 4.49 1d0mA1 PRO 330 HB2 -0.04 0.02 0.11 -0.04 2.28 2.33 1d0mA1 PRO 330 HB3 0.00 0.10 0.10 -0.04 2.02 2.18 1d0mA1 PRO 330 HG2 0.09 0.04 0.12 -0.04 2.03 2.25 1d0mA1 PRO 330 HG3 0.01 0.06 0.12 -0.04 2.03 2.18 1d0mA1 PRO 330 HD2 -0.27 0.11 0.25 -0.04 3.68 3.73 1d0mA1 PRO 330 HD3 -0.13 0.20 0.28 -0.04 3.65 3.96 1d0mA1 ASN 331 H -0.18 0.23 -0.17 -0.55 8.53 7.86 1d0mA1 ASN 331 HA -0.16 0.10 0.39 -0.75 4.76 4.34 1d0mA1 ASN 331 HB2 -0.42 0.18 -0.05 -0.04 2.88 2.55 1d0mA1 ASN 331 HB3 -0.71 -0.04 -0.06 -0.04 2.79 1.94 1d0mA1 ASN 331 HD21 -1.07 0.41 0.09 -0.04 7.03 6.42 1d0mA1 ASN 331 HD22 -0.83 0.11 -0.27 -0.04 7.74 6.71 1d0mA1 PHE 332 H 0.04 0.53 -0.14 -0.55 8.34 8.22 1d0mA1 PHE 332 HA -0.12 0.02 0.54 -0.75 4.62 4.30 1d0mA1 PHE 332 HB2 -0.26 0.17 0.09 -0.04 3.15 3.11 1d0mA1 PHE 332 HB3 -0.08 0.11 0.09 -0.04 3.06 3.14 1d0mA1 PHE 332 HD2 -0.18 0.04 -0.20 -0.04 7.28 6.90 1d0mA1 PHE 332 HE2 -0.09 -0.06 -0.15 -0.04 7.38 7.04 1d0mA1 PHE 332 HZ -0.15 0.13 0.04 -0.04 7.32 7.30 1d0mA1 TYR 333 H 0.23 0.35 -0.12 -0.55 8.29 8.19 1d0mA1 TYR 333 HA 0.05 -0.03 0.38 -0.75 4.56 4.20 1d0mA1 TYR 333 HB2 0.09 -0.02 0.07 -0.04 3.06 3.15 1d0mA1 TYR 333 HB3 0.02 0.22 0.14 -0.04 2.98 3.32 1d0mA1 TYR 333 HD2 0.13 0.07 -0.08 -0.04 7.15 7.23 1d0mA1 TYR 333 HE2 0.13 -0.01 -0.09 -0.04 6.85 6.84 1d0mA1 THR 334 H 0.05 0.33 -0.28 -0.55 8.28 7.82 1d0mA1 THR 334 HA -0.11 0.13 0.31 -0.75 4.39 3.97 1d0mA1 THR 334 HB 0.13 0.08 0.04 -0.04 4.32 4.53 1d0mA1 THR 334 HG23 -0.12 0.00 -0.18 -0.04 1.22 0.88 1d0mA1 ILE 335 H -0.14 0.32 -0.28 -0.55 8.25 7.60 1d0mA1 ILE 335 HA -0.29 0.04 0.44 -0.75 4.18 3.61 1d0mA1 ILE 335 HB -0.43 0.12 0.19 -0.04 1.89 1.73 1d0mA1 ILE 335 HG12 0.39 -0.04 0.05 -0.04 1.49 1.84 1d0mA1 ILE 335 HG13 0.20 0.35 0.18 -0.04 1.21 1.90 1d0mA1 ILE 335 HG23 -0.05 -0.01 0.00 -0.04 0.93 0.82 1d0mA1 ILE 335 HD13 0.03 -0.04 0.02 -0.04 0.88 0.85 1d0mA1 THR 336 H -0.44 0.43 -0.28 -0.55 8.28 7.44 1d0mA1 THR 336 HA -0.33 0.15 0.47 -0.75 4.39 3.93 1d0mA1 THR 336 HB -0.96 -0.22 0.14 -0.04 4.32 3.24 1d0mA1 THR 336 HG23 -0.63 0.07 0.03 -0.04 1.22 0.66 1d0mA1 ARG 337 H -0.34 0.44 -0.60 -0.55 8.46 7.40 1d0mA1 ARG 337 HA -0.16 0.01 0.46 -0.75 4.34 3.90 1d0mA1 ARG 337 HB2 -0.30 0.23 0.07 -0.04 1.90 1.86 1d0mA1 ARG 337 HB3 -0.37 -0.06 0.05 -0.04 1.80 1.38 1d0mA1 ARG 337 HG2 -0.33 0.11 -0.02 -0.04 1.67 1.39 1d0mA1 ARG 337 HG3 -0.01 0.04 0.02 -0.04 1.67 1.68 1d0mA1 ARG 337 HD2 -0.08 -0.03 -0.06 -0.04 3.22 3.00 1d0mA1 ARG 337 HD3 -0.10 -0.04 -0.00 -0.04 3.22 3.03 1d0mA1 TYR 338 H -0.16 0.33 -0.37 -0.55 8.29 7.54 1d0mA1 TYR 338 HA -0.52 0.06 0.51 -0.75 4.56 3.85 1d0mA1 TYR 338 HB2 -0.26 0.05 0.11 -0.04 3.06 2.92 1d0mA1 TYR 338 HB3 -0.19 0.02 0.08 -0.04 2.98 2.85 1d0mA1 TYR 338 HD2 -0.35 0.00 -0.12 -0.04 7.15 6.63 1d0mA1 TYR 338 HE2 -0.14 0.05 -0.02 -0.04 6.85 6.70 1d0mA1 ASN 339 H -0.30 0.22 -0.18 -0.55 8.53 7.73 1d0mA1 ASN 339 HA -0.57 0.08 0.56 -0.75 4.76 4.08 1d0mA1 ASN 339 HB2 -1.02 0.10 -0.24 -0.04 2.88 1.68 1d0mA1 ASN 339 HB3 -1.87 -0.10 0.04 -0.04 2.79 0.82 1d0mA1 ASN 339 HD21 -0.23 -0.03 -0.05 -0.04 7.03 6.68 1d0mA1 ASN 339 HD22 -0.49 0.08 -0.06 -0.04 7.74 7.23 1d0mA1 HIS 340 H -0.66 0.15 0.03 -0.55 8.41 7.38 1d0mA1 HIS 340 HA -0.49 0.20 0.49 -0.75 4.63 4.08 1d0mA1 HIS 340 HB2 -0.05 -0.03 0.23 -0.04 3.26 3.37 1d0mA1 HIS 340 HB3 0.07 -0.04 0.11 -0.04 3.20 3.31 1d0mA1 HIS 340 HD2 -0.08 -0.03 0.03 -0.04 6.97 6.84 1d0mA1 HIS 340 HE1 -0.16 0.11 -0.03 -0.04 7.75 7.63 1d0mA1 SER 341 H -0.40 0.55 0.41 -0.55 8.46 8.47 1d0mA1 SER 341 HA 0.10 0.08 0.71 -0.75 4.49 4.62 1d0mA1 SER 341 HB2 0.03 0.25 -0.12 -0.04 3.95 4.06 1d0mA1 SER 341 HB3 0.01 0.08 -0.17 -0.04 3.93 3.81 1d0mA1 THR 342 H 0.16 0.21 0.20 -0.55 8.28 8.30 1d0mA1 THR 342 HA 0.25 0.17 0.54 -0.75 4.39 4.59 1d0mA1 THR 342 HB 0.04 0.02 0.14 -0.04 4.32 4.48 1d0mA1 THR 342 HG23 0.10 0.01 -0.07 -0.04 1.22 1.22 1d0mA1 HIS 343 H 0.02 0.12 0.01 -0.55 8.41 8.01 1d0mA1 HIS 343 HA -0.07 0.07 0.40 -0.75 4.63 4.27 1d0mA1 HIS 343 HB2 -0.34 0.01 0.09 -0.04 3.26 2.98 1d0mA1 HIS 343 HB3 -1.14 0.10 -0.07 -0.04 3.20 2.05 1d0mA1 HIS 343 HD2 -0.11 -0.02 -0.08 -0.04 6.97 6.71 1d0mA1 HIS 343 HE1 0.20 -0.02 -0.17 -0.04 7.75 7.72 1d0mA1 TYR 344 H 0.11 0.04 -0.33 -0.55 8.29 7.56 1d0mA1 TYR 344 HA 0.18 0.11 0.35 -0.75 4.56 4.45 1d0mA1 TYR 344 HB2 0.03 0.01 -0.00 -0.04 3.06 3.06 1d0mA1 TYR 344 HB3 -0.10 0.10 0.05 -0.04 2.98 2.99 1d0mA1 TYR 344 HD2 -0.10 0.02 -0.12 -0.04 7.15 6.91 1d0mA1 TYR 344 HE2 -0.16 0.08 -0.10 -0.04 6.85 6.63 1d0mA1 ALA 345 H -0.00 0.38 -0.24 -0.55 8.40 7.99 1d0mA1 ALA 345 HA -0.26 0.07 0.36 -0.75 4.34 3.76 1d0mA1 ALA 345 HB3 -0.73 0.04 0.06 -0.04 1.41 0.74 1d0mA1 MET 346 H 0.06 0.40 -0.26 -0.55 8.47 8.13 1d0mA1 MET 346 HA 0.31 0.04 0.51 -0.75 4.52 4.62 1d0mA1 MET 346 HB2 -0.14 0.10 0.07 -0.04 2.15 2.14 1d0mA1 MET 346 HB3 -0.42 0.05 0.04 -0.04 2.03 1.65 1d0mA1 MET 346 HG2 -1.08 -0.04 -0.08 -0.04 2.63 1.39 1d0mA1 MET 346 HG3 -0.29 -0.01 -0.07 -0.04 2.56 2.15 1d0mA1 MET 346 HE3 -1.28 -0.00 -0.14 -0.04 2.10 0.63 1d0mA1 ALA 347 H 0.21 0.46 -0.26 -0.55 8.40 8.26 1d0mA1 ALA 347 HA 0.35 -0.01 0.39 -0.75 4.34 4.32 1d0mA1 ALA 347 HB3 0.18 0.06 0.08 -0.04 1.41 1.68 1d0mA1 VAL 348 H -0.22 0.52 -0.09 -0.55 8.24 7.90 1d0mA1 VAL 348 HA -0.24 0.09 0.30 -0.75 4.13 3.53 1d0mA1 VAL 348 HB -0.23 0.04 0.12 -0.04 2.12 2.01 1d0mA1 VAL 348 HG13 -0.16 -0.03 -0.21 -0.04 0.97 0.54 1d0mA1 VAL 348 HG23 -0.80 0.09 -0.04 -0.04 0.95 0.16 1d0mA1 TRP 349 H 0.21 0.47 -0.28 -0.55 7.97 7.82 1d0mA1 TRP 349 HA 0.01 0.02 0.36 -0.75 4.62 4.26 1d0mA1 TRP 349 HB2 0.05 0.09 0.12 -0.04 3.23 3.45 1d0mA1 TRP 349 HB3 0.03 0.04 0.15 -0.04 3.23 3.42 1d0mA1 TRP 349 HD1 0.12 -0.01 0.01 -0.04 7.22 7.31 1d0mA1 TRP 349 HE1 0.16 0.01 -0.00 -0.04 10.20 10.34 1d0mA1 TRP 349 HE3 -0.16 0.03 -0.04 -0.04 7.59 7.39 1d0mA1 TRP 349 HZ2 0.18 0.03 0.06 -0.04 7.44 7.66 1d0mA1 TRP 349 HZ3 -0.53 -0.04 -0.12 -0.04 7.13 6.39 1d0mA1 TRP 349 HH2 0.40 0.14 -0.01 -0.04 7.19 7.67 1d0mA1 GLN 350 H 0.15 0.71 -0.07 -0.55 8.47 8.71 1d0mA1 GLN 350 HA -0.32 -0.01 0.39 -0.75 4.36 3.67 1d0mA1 GLN 350 HB2 0.18 0.11 0.12 -0.04 2.15 2.52 1d0mA1 GLN 350 HB3 0.06 -0.04 -0.00 -0.04 2.02 1.99 1d0mA1 GLN 350 HG2 -0.24 -0.05 -0.01 -0.04 2.40 2.06 1d0mA1 GLN 350 HG3 0.03 0.11 0.07 -0.04 2.39 2.56 1d0mA1 GLN 350 HE21 0.39 -0.04 -0.08 -0.04 6.97 7.20 1d0mA1 GLN 350 HE22 -0.05 -0.02 -0.06 -0.04 7.69 7.52 1d0mA1 LEU 351 H 0.05 0.66 -0.22 -0.55 8.37 8.31 1d0mA1 LEU 351 HA 0.08 -0.01 0.41 -0.75 4.35 4.07 1d0mA1 LEU 351 HB2 0.06 0.02 0.03 -0.04 1.64 1.71 1d0mA1 LEU 351 HB3 0.02 0.11 0.15 -0.04 1.64 1.87 1d0mA1 LEU 351 HG 0.27 -0.04 -0.25 -0.04 1.64 1.57 1d0mA1 LEU 351 HD13 0.24 -0.00 -0.09 -0.04 0.93 1.04 1d0mA1 LEU 351 HD23 0.02 0.02 -0.06 -0.04 0.89 0.82 1d0mA1 GLY 352 H 0.04 0.55 -0.13 -0.55 8.43 8.34 1d0mA1 GLY 352 HA2 0.13 -0.00 0.38 -0.51 4.01 4.01 1d0mA1 GLY 352 HA3 0.06 0.18 0.32 -0.51 4.01 4.05 1d0mA1 GLN 353 H -0.06 0.53 -0.22 -0.55 8.47 8.17 1d0mA1 GLN 353 HA 0.04 -0.01 0.41 -0.75 4.36 4.04 1d0mA1 GLN 353 HB2 -0.24 0.11 0.11 -0.04 2.15 2.09 1d0mA1 GLN 353 HB3 -0.13 -0.04 -0.02 -0.04 2.02 1.78 1d0mA1 GLN 353 HG2 -0.09 -0.06 0.00 -0.04 2.40 2.21 1d0mA1 GLN 353 HG3 -0.51 0.24 0.02 -0.04 2.39 2.09 1d0mA1 GLN 353 HE21 -0.14 -0.01 -0.01 -0.04 6.97 6.76 1d0mA1 GLN 353 HE22 0.06 -0.00 -0.01 -0.04 7.69 7.69 1d0mA1 ALA 354 H 0.01 0.60 -0.16 -0.55 8.40 8.31 1d0mA1 ALA 354 HA 0.01 -0.01 0.49 -0.75 4.34 4.08 1d0mA1 ALA 354 HB3 0.03 0.02 0.10 -0.04 1.41 1.52 1d0mA1 VAL 355 H 0.11 0.67 -0.13 -0.55 8.24 8.34 1d0mA1 VAL 355 HA 0.03 0.04 0.39 -0.75 4.13 3.84 1d0mA1 VAL 355 HB 0.31 0.10 0.08 -0.04 2.12 2.57 1d0mA1 VAL 355 HG13 0.22 0.01 -0.30 -0.04 0.97 0.86 1d0mA1 VAL 355 HG23 0.15 0.07 0.01 -0.04 0.95 1.13 1d0mA1 ALA 356 H 0.17 0.48 -0.20 -0.55 8.40 8.30 1d0mA1 ALA 356 HA -0.34 0.01 0.36 -0.75 4.34 3.61 1d0mA1 ALA 356 HB3 0.19 0.02 0.09 -0.04 1.41 1.67 1d0mA1 LEU 357 H -0.01 0.43 -0.27 -0.55 8.37 7.97 1d0mA1 LEU 357 HA -0.04 0.03 0.50 -0.75 4.35 4.08 1d0mA1 LEU 357 HB2 -0.01 0.14 0.20 -0.04 1.64 1.93 1d0mA1 LEU 357 HB3 -0.02 -0.04 -0.01 -0.04 1.64 1.52 1d0mA1 LEU 357 HG -0.00 0.06 0.04 -0.04 1.64 1.70 1d0mA1 LEU 357 HD13 -0.00 -0.02 -0.01 -0.04 0.93 0.86 1d0mA1 LEU 357 HD23 -0.00 -0.01 0.01 -0.04 0.89 0.85 1d0mA1 ALA 358 H -0.05 0.51 -0.08 -0.55 8.40 8.24 1d0mA1 ALA 358 HA -0.06 -0.04 0.32 -0.75 4.34 3.81 1d0mA1 ALA 358 HB3 -0.05 0.01 0.07 -0.04 1.41 1.40 1d0mA1 ARG 359 H -0.21 0.31 -0.51 -0.55 8.46 7.50 1d0mA1 ARG 359 HA -0.21 0.05 0.49 -0.75 4.34 3.92 1d0mA1 ARG 359 HB2 -0.49 0.13 0.06 -0.04 1.90 1.56 1d0mA1 ARG 359 HB3 -0.44 -0.06 -0.05 -0.04 1.80 1.21 1d0mA1 ARG 359 HG2 -0.43 -0.05 0.02 -0.04 1.67 1.18 1d0mA1 ARG 359 HG3 -0.54 0.22 -0.00 -0.04 1.67 1.30 1d0mA1 ARG 359 HD2 -2.30 -0.06 -0.07 -0.04 3.22 0.75 1d0mA1 ARG 359 HD3 -1.84 -0.01 -0.04 -0.04 3.22 1.30 1d0mA1 VAL 360 H -0.14 0.33 -0.14 -0.55 8.24 7.73 1d0mA1 VAL 360 HA -0.09 0.01 0.52 -0.75 4.13 3.81 1d0mA1 VAL 360 HB -0.06 0.12 0.17 -0.04 2.12 2.31 1d0mA1 VAL 360 HG13 -0.03 -0.04 -0.06 -0.04 0.97 0.80 1d0mA1 VAL 360 HG23 -0.07 0.05 0.10 -0.04 0.95 0.98 1d0mA1 GLN 361 H -0.07 0.31 -0.21 -0.55 8.47 7.96 1d0mA1 GLN 361 HA -0.04 0.03 0.16 -0.75 4.36 3.75 1d0mA1 GLN 361 HB2 -0.05 0.11 0.04 -0.04 2.15 2.21 1d0mA1 GLN 361 HB3 -0.03 -0.06 0.03 -0.04 2.02 1.92 1d0mA1 GLN 361 HG2 -0.05 0.23 -0.08 -0.04 2.40 2.47 1d0mA1 GLN 361 HG3 -0.03 -0.07 -0.06 -0.04 2.39 2.19 1d0mA1 GLN 361 HE21 -0.02 -0.05 -0.05 -0.04 6.97 6.81 1d0mA1 GLN 361 HE22 -0.03 0.19 -0.00 -0.04 7.69 7.80