============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 50 rings ring int. center anis. iso. PHE 6 1.000 39.027 11.595 14.129 -99.200 -91.000 TYR 23 0.840 13.940 -3.848 21.090 -99.200 -91.000 TYR 32 0.840 18.986 12.686 20.045 -99.200 -91.000 PHE 36 1.000 22.505 8.812 15.249 -99.200 -91.000 PHE 40 1.000 16.496 3.783 11.684 -99.200 -91.000 PHE 43 1.000 23.042 -6.009 11.563 -99.200 -91.000 TYR 48 0.840 10.665 5.690 19.364 -99.200 -91.000 TYR 55 0.840 7.889 -7.352 32.421 -99.200 -91.000 TYR 56 0.840 12.152 -7.457 30.179 -99.200 -91.000 TYR 61 0.840 12.218 -14.240 26.100 -99.200 -91.000 TYR 64 0.840 2.913 -12.676 15.846 -99.200 -91.000 TRP 77 1.040 5.773 11.200 22.547 -99.200 -91.000 TRP6 77 1.020 6.811 9.133 23.046 -99.200 -91.000 TYR 94 0.840 20.642 -4.674 6.891 -99.200 -91.000 TRP 96 1.040 20.184 -10.610 9.397 -99.200 -91.000 TRP6 96 1.020 20.675 -11.565 11.508 -99.200 -91.000 PHE 119 1.000 5.542 7.053 11.670 -99.200 -91.000 TYR 127 0.840 12.295 -7.792 8.073 -99.200 -91.000 HIS 135 0.900 19.364 -12.011 19.925 -99.200 -91.000 PHE 137 1.000 26.886 -7.758 13.624 -99.200 -91.000 PHE 141 1.000 34.790 -11.602 9.949 -99.200 -91.000 TYR 156 0.840 25.064 -14.091 23.309 -99.200 -91.000 TYR 162 0.840 23.329 -11.211 5.425 -99.200 -91.000 TRP 171 1.040 18.989 -0.414 2.592 -99.200 -91.000 TRP6 171 1.020 18.238 -1.097 0.459 -99.200 -91.000 TYR 173 0.840 27.153 5.522 5.159 -99.200 -91.000 PHE 191 1.000 34.985 7.765 22.815 -99.200 -91.000 TYR 197 0.840 32.571 13.734 24.496 -99.200 -91.000 TYR 207 0.840 37.769 0.638 23.451 -99.200 -91.000 TYR 209 0.840 39.445 0.852 11.480 -99.200 -91.000 HIS 224 0.900 26.844 2.243 10.846 -99.200 -91.000 HIS 228 0.900 27.833 -3.102 23.874 -99.200 -91.000 TYR 234 0.840 37.812 -3.545 25.951 -99.200 -91.000 PHE 241 1.000 29.215 -5.314 18.181 -99.200 -91.000 TYR 247 0.840 29.126 -2.809 12.207 -99.200 -91.000 TRP 250 1.040 31.975 -4.325 4.254 -99.200 -91.000 TRP6 250 1.020 31.715 -4.311 1.903 -99.200 -91.000 TYR 260 0.840 33.205 -0.499 16.556 -99.200 -91.000 TYR 267 0.840 26.977 -6.779 38.261 -99.200 -91.000 HIS 270 0.900 18.918 1.547 37.645 -99.200 -91.000 TRP 273 1.040 9.841 3.812 29.725 -99.200 -91.000 TRP6 273 1.020 10.924 3.203 27.713 -99.200 -91.000 TRP 285 1.040 24.058 -0.299 23.771 -99.200 -91.000 TRP6 285 1.020 25.320 1.565 24.487 -99.200 -91.000 TRP 287 1.040 15.786 -3.102 25.185 -99.200 -91.000 TRP6 287 1.020 13.799 -4.365 24.954 -99.200 -91.000 TRP 290 1.040 17.473 -1.557 33.112 -99.200 -91.000 TRP6 290 1.020 18.168 -2.505 31.064 -99.200 -91.000 TYR 291 0.840 20.861 2.835 33.129 -99.200 -91.000 PHE 317 1.000 31.804 19.116 6.221 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d81A1 THR 21 HA 0.03 -0.09 0.23 -0.75 4.39 3.81 2d81A1 THR 21 HB 0.05 0.09 0.04 -0.04 4.32 4.46 2d81A1 THR 21 HG23 0.05 0.05 0.03 -0.04 1.22 1.31 2d81A1 ALA 22 H 0.05 0.07 0.10 -0.55 8.40 8.07 2d81A1 ALA 22 HA 0.14 0.06 0.71 -0.75 4.34 4.49 2d81A1 ALA 22 HB3 0.05 0.01 0.04 -0.04 1.41 1.47 2d81A1 LEU 23 H 0.15 0.10 0.14 -0.55 8.37 8.21 2d81A1 LEU 23 HA -0.12 0.12 0.52 -0.75 4.35 4.12 2d81A1 LEU 23 HB2 -0.66 -0.04 0.04 -0.04 1.64 0.94 2d81A1 LEU 23 HB3 -0.37 -0.04 0.12 -0.04 1.64 1.31 2d81A1 LEU 23 HG -0.37 0.20 -0.25 -0.04 1.64 1.18 2d81A1 LEU 23 HD13 -0.99 -0.01 -0.10 -0.04 0.93 -0.22 2d81A1 LEU 23 HD23 -0.97 0.00 0.01 -0.04 0.89 -0.12 2d81A1 PRO 24 HA -0.14 0.01 0.42 -0.51 4.44 4.23 2d81A1 PRO 24 HB2 -0.69 0.01 -0.14 -0.04 2.28 1.42 2d81A1 PRO 24 HB3 -0.42 0.05 0.03 -0.04 2.02 1.64 2d81A1 PRO 24 HG2 0.07 -0.02 0.01 -0.04 2.03 2.05 2d81A1 PRO 24 HG3 -0.04 0.05 0.00 -0.04 2.03 2.00 2d81A1 PRO 24 HD2 0.13 0.03 0.09 -0.04 3.68 3.89 2d81A1 PRO 24 HD3 0.03 0.27 0.29 -0.04 3.65 4.21 2d81A1 ALA 25 H -0.21 0.07 0.12 -0.55 8.40 7.84 2d81A1 ALA 25 HA -0.05 0.26 0.83 -0.75 4.34 4.63 2d81A1 ALA 25 HB3 -0.07 -0.02 0.01 -0.04 1.41 1.29 2d81A1 PHE 26 H 0.14 0.68 0.31 -0.55 8.34 8.91 2d81A1 PHE 26 HA -0.01 0.20 0.85 -0.75 4.62 4.90 2d81A1 PHE 26 HB2 -0.03 0.03 -0.06 -0.04 3.15 3.05 2d81A1 PHE 26 HB3 -0.01 -0.02 -0.05 -0.04 3.06 2.94 2d81A1 PHE 26 HD2 -0.05 0.13 -0.14 -0.04 7.28 7.19 2d81A1 PHE 26 HE2 -0.06 -0.01 -0.12 -0.04 7.38 7.15 2d81A1 PHE 26 HZ -0.03 -0.06 -0.10 -0.04 7.32 7.08 2d81A1 ASN 27 H 0.19 0.17 0.04 -0.55 8.53 8.38 2d81A1 ASN 27 HA 0.15 0.22 0.25 -0.75 4.76 4.64 2d81A1 ASN 27 HB2 0.06 0.06 0.13 -0.04 2.88 3.09 2d81A1 ASN 27 HB3 0.10 0.04 0.21 -0.04 2.79 3.10 2d81A1 ASN 27 HD21 -0.00 -0.11 -0.12 -0.04 7.03 6.76 2d81A1 ASN 27 HD22 0.03 0.36 -0.24 -0.04 7.74 7.85 2d81A1 VAL 28 H 0.17 0.51 -0.05 -0.55 8.24 8.32 2d81A1 VAL 28 HA 0.07 0.29 0.99 -0.75 4.13 4.73 2d81A1 VAL 28 HB 0.04 0.01 -0.13 -0.04 2.12 2.00 2d81A1 VAL 28 HG13 -0.03 0.03 -0.36 -0.04 0.97 0.57 2d81A1 VAL 28 HG23 0.04 -0.05 -0.39 -0.04 0.95 0.51 2d81A1 ASN 29 H -0.07 0.38 0.20 -0.55 8.53 8.50 2d81A1 ASN 29 HA -1.45 0.14 0.58 -0.75 4.76 3.28 2d81A1 ASN 29 HB2 -0.21 0.03 0.10 -0.04 2.88 2.76 2d81A1 ASN 29 HB3 -0.19 -0.02 0.09 -0.04 2.79 2.63 2d81A1 ASN 29 HD21 -0.06 -0.00 -0.00 -0.04 7.03 6.93 2d81A1 ASN 29 HD22 -0.02 0.01 -0.00 -0.04 7.74 7.69 2d81A1 PRO 30 HA -0.14 0.08 0.46 -0.51 4.44 4.32 2d81A1 PRO 30 HB2 -0.13 -0.00 0.06 -0.04 2.28 2.16 2d81A1 PRO 30 HB3 -0.10 0.02 0.15 -0.04 2.02 2.05 2d81A1 PRO 30 HG2 -0.07 0.01 0.12 -0.04 2.03 2.05 2d81A1 PRO 30 HG3 -0.09 0.16 0.16 -0.04 2.03 2.21 2d81A1 PRO 30 HD2 -0.66 0.02 0.25 -0.04 3.68 3.25 2d81A1 PRO 30 HD3 -0.80 0.28 0.42 -0.04 3.65 3.51 2d81A1 ASN 31 H -0.23 0.04 -0.45 -0.55 8.53 7.35 2d81A1 ASN 31 HA -0.07 0.22 0.67 -0.75 4.76 4.82 2d81A1 ASN 31 HB2 -0.05 0.06 0.16 -0.04 2.88 3.01 2d81A1 ASN 31 HB3 -0.08 -0.03 0.05 -0.04 2.79 2.69 2d81A1 ASN 31 HD21 -0.05 -0.01 -0.02 -0.04 7.03 6.91 2d81A1 ASN 31 HD22 -0.06 -0.01 0.01 -0.04 7.74 7.65 2d81A1 SER 32 H -0.07 0.40 -0.43 -0.55 8.46 7.81 2d81A1 SER 32 HA 0.06 0.25 0.89 -0.75 4.49 4.94 2d81A1 SER 32 HB2 0.16 -0.04 0.21 -0.04 3.95 4.23 2d81A1 SER 32 HB3 0.01 -0.05 -0.05 -0.04 3.93 3.80 2d81A1 VAL 33 H -0.01 0.20 -0.06 -0.55 8.24 7.82 2d81A1 VAL 33 HA 0.10 0.28 0.84 -0.75 4.13 4.60 2d81A1 VAL 33 HB -0.15 0.26 0.30 -0.04 2.12 2.49 2d81A1 VAL 33 HG13 -0.19 -0.04 -0.07 -0.04 0.97 0.63 2d81A1 VAL 33 HG23 -0.10 -0.03 0.02 -0.04 0.95 0.80 2d81A1 SER 34 H 0.22 0.51 0.49 -0.55 8.46 9.14 2d81A1 SER 34 HA 0.33 0.22 0.74 -0.75 4.49 5.03 2d81A1 SER 34 HB2 0.23 0.03 0.07 -0.04 3.95 4.24 2d81A1 SER 34 HB3 0.04 0.04 -0.16 -0.04 3.93 3.81 2d81A1 VAL 35 H 0.19 0.45 0.42 -0.55 8.24 8.74 2d81A1 VAL 35 HA -0.44 0.15 0.99 -0.75 4.13 4.08 2d81A1 VAL 35 HB -0.40 0.03 -0.10 -0.04 2.12 1.61 2d81A1 VAL 35 HG13 -0.48 -0.00 0.00 -0.04 0.97 0.45 2d81A1 VAL 35 HG23 -0.33 -0.01 0.01 -0.04 0.95 0.58 2d81A1 SER 36 H -0.20 0.77 0.51 -0.55 8.46 8.99 2d81A1 SER 36 HA 0.23 0.39 0.73 -0.75 4.49 5.08 2d81A1 SER 36 HB2 0.57 -0.07 0.09 -0.04 3.95 4.49 2d81A1 SER 36 HB3 0.55 0.05 -0.04 -0.04 3.93 4.46 2d81A1 GLY 37 H 0.43 0.32 0.25 -0.55 8.43 8.88 2d81A1 GLY 37 HA2 0.38 0.07 0.45 -0.51 4.01 4.39 2d81A1 GLY 37 HA3 0.15 0.18 0.16 -0.51 4.01 3.99 2d81A1 LEU 38 H 0.33 0.55 0.12 -0.55 8.37 8.83 2d81A1 LEU 38 HA 0.37 0.33 1.00 -0.75 4.35 5.30 2d81A1 LEU 38 HB2 0.57 0.03 0.01 -0.04 1.64 2.21 2d81A1 LEU 38 HB3 0.43 -0.05 0.14 -0.04 1.64 2.11 2d81A1 LEU 38 HG 0.16 -0.07 -0.27 -0.04 1.64 1.42 2d81A1 LEU 38 HD13 0.11 0.05 -0.10 -0.04 0.93 0.94 2d81A1 LEU 38 HD23 0.32 -0.02 -0.03 -0.04 0.89 1.12 2d81A1 ALA 39 H 0.20 0.85 0.18 -0.55 8.40 9.09 2d81A1 ALA 39 HA 0.18 0.55 0.51 -0.75 4.34 4.83 2d81A1 ALA 39 HB3 0.29 0.03 0.08 -0.04 1.41 1.77 2d81A1 SER 40 H 0.21 0.09 0.34 -0.55 8.46 8.56 2d81A1 SER 40 HA -0.11 0.10 0.54 -0.75 4.49 4.26 2d81A1 SER 40 HB2 0.55 0.17 0.17 -0.04 3.95 4.80 2d81A1 SER 40 HB3 0.40 0.03 0.21 -0.04 3.93 4.54 2d81A1 GLY 41 H 0.27 0.46 -0.05 -0.55 8.43 8.57 2d81A1 GLY 41 HA2 0.04 0.04 0.44 -0.51 4.01 4.01 2d81A1 GLY 41 HA3 0.14 0.29 0.08 -0.51 4.01 4.02 2d81A1 GLY 42 H 0.14 0.11 -1.32 -0.55 8.43 6.81 2d81A1 GLY 42 HA2 0.12 0.14 0.44 -0.51 4.01 4.21 2d81A1 GLY 42 HA3 0.07 0.03 0.03 -0.51 4.01 3.63 2d81A1 TYR 43 H 0.00 0.69 -0.05 -0.55 8.29 8.38 2d81A1 TYR 43 HA -0.06 0.09 0.47 -0.75 4.56 4.31 2d81A1 TYR 43 HB2 -0.43 0.04 0.17 -0.04 3.06 2.80 2d81A1 TYR 43 HB3 -0.05 -0.01 -0.06 -0.04 2.98 2.81 2d81A1 TYR 43 HD2 -0.48 0.04 -0.10 -0.04 7.15 6.57 2d81A1 TYR 43 HE2 -0.38 0.09 -0.16 -0.04 6.85 6.36 2d81A1 MET 44 H 0.14 0.51 -0.33 -0.55 8.47 8.25 2d81A1 MET 44 HA 0.12 0.02 0.29 -0.75 4.52 4.20 2d81A1 MET 44 HB2 0.19 -0.05 -0.06 -0.04 2.15 2.19 2d81A1 MET 44 HB3 -0.18 0.09 0.03 -0.04 2.03 1.93 2d81A1 MET 44 HG2 -0.47 -0.04 -0.11 -0.04 2.63 1.97 2d81A1 MET 44 HG3 -0.34 0.07 -0.27 -0.04 2.56 1.98 2d81A1 MET 44 HE3 0.30 -0.01 -0.08 -0.04 2.10 2.27 2d81A1 ALA 45 H -0.05 0.44 -0.40 -0.55 8.40 7.85 2d81A1 ALA 45 HA -0.26 0.02 0.31 -0.75 4.34 3.66 2d81A1 ALA 45 HB3 0.01 0.05 -0.04 -0.04 1.41 1.38 2d81A1 ALA 46 H -0.02 0.50 -0.26 -0.55 8.40 8.07 2d81A1 ALA 46 HA -0.52 0.08 0.40 -0.75 4.34 3.55 2d81A1 ALA 46 HB3 0.08 0.01 0.03 -0.04 1.41 1.50 2d81A1 GLN 47 H 0.07 0.46 -0.19 -0.55 8.47 8.26 2d81A1 GLN 47 HA 0.43 0.00 0.50 -0.75 4.36 4.54 2d81A1 GLN 47 HB2 0.13 0.09 0.17 -0.04 2.15 2.50 2d81A1 GLN 47 HB3 0.24 -0.01 0.04 -0.04 2.02 2.25 2d81A1 GLN 47 HG2 0.23 -0.09 0.08 -0.04 2.40 2.59 2d81A1 GLN 47 HG3 0.26 0.21 0.02 -0.04 2.39 2.85 2d81A1 GLN 47 HE21 0.25 0.27 -0.01 -0.04 6.97 7.44 2d81A1 GLN 47 HE22 0.20 0.05 -0.01 -0.04 7.69 7.88 2d81A1 LEU 48 H -0.13 0.68 -0.12 -0.55 8.37 8.25 2d81A1 LEU 48 HA 0.09 -0.04 0.45 -0.75 4.35 4.09 2d81A1 LEU 48 HB2 -0.56 0.14 0.10 -0.04 1.64 1.27 2d81A1 LEU 48 HB3 -0.96 0.01 -0.09 -0.04 1.64 0.56 2d81A1 LEU 48 HG -0.15 -0.02 -0.02 -0.04 1.64 1.41 2d81A1 LEU 48 HD13 -0.41 -0.01 -0.13 -0.04 0.93 0.34 2d81A1 LEU 48 HD23 -0.04 -0.02 -0.02 -0.04 0.89 0.77 2d81A1 GLY 49 H -0.52 0.62 -0.15 -0.55 8.43 7.83 2d81A1 GLY 49 HA2 -0.25 0.09 0.21 -0.51 4.01 3.56 2d81A1 GLY 49 HA3 -1.39 0.02 0.21 -0.51 4.01 2.34 2d81A1 VAL 50 H -0.28 0.32 -0.50 -0.55 8.24 7.23 2d81A1 VAL 50 HA -0.19 0.16 0.72 -0.75 4.13 4.07 2d81A1 VAL 50 HB -0.47 0.02 0.16 -0.04 2.12 1.79 2d81A1 VAL 50 HG13 -0.75 -0.02 -0.15 -0.04 0.97 0.01 2d81A1 VAL 50 HG23 -0.27 0.01 -0.05 -0.04 0.95 0.60 2d81A1 ALA 51 H -0.01 0.67 0.13 -0.55 8.40 8.63 2d81A1 ALA 51 HA -0.08 -0.04 0.42 -0.75 4.34 3.89 2d81A1 ALA 51 HB3 0.11 0.04 0.03 -0.04 1.41 1.55 2d81A1 TYR 52 H 0.21 0.52 -0.24 -0.55 8.29 8.23 2d81A1 TYR 52 HA 0.06 0.11 0.90 -0.75 4.56 4.88 2d81A1 TYR 52 HB2 0.32 0.15 0.12 -0.04 3.06 3.61 2d81A1 TYR 52 HB3 0.15 -0.12 0.19 -0.04 2.98 3.16 2d81A1 TYR 52 HD2 0.06 0.02 -0.07 -0.04 7.15 7.12 2d81A1 TYR 52 HE2 0.05 0.01 -0.12 -0.04 6.85 6.75 2d81A1 SER 53 H 0.04 0.37 -0.46 -0.55 8.46 7.85 2d81A1 SER 53 HA 0.15 0.21 0.27 -0.75 4.49 4.37 2d81A1 SER 53 HB2 0.07 0.01 -0.06 -0.04 3.95 3.93 2d81A1 SER 53 HB3 0.01 0.21 0.12 -0.04 3.93 4.23 2d81A1 ASP 54 H 0.06 -0.05 -0.49 -0.55 8.40 7.37 2d81A1 ASP 54 HA 0.03 0.16 0.42 -0.75 4.63 4.49 2d81A1 ASP 54 HB2 0.01 0.03 0.00 -0.04 2.71 2.72 2d81A1 ASP 54 HB3 0.01 -0.06 0.03 -0.04 2.70 2.64 2d81A1 VAL 55 H 0.09 0.19 -0.25 -0.55 8.24 7.72 2d81A1 VAL 55 HA -0.13 0.10 0.58 -0.75 4.13 3.93 2d81A1 VAL 55 HB -0.20 0.08 0.11 -0.04 2.12 2.08 2d81A1 VAL 55 HG13 -0.65 -0.01 -0.11 -0.04 0.97 0.16 2d81A1 VAL 55 HG23 0.06 -0.04 -0.00 -0.04 0.95 0.92 2d81A1 PHE 56 H 0.15 0.48 -0.09 -0.55 8.34 8.33 2d81A1 PHE 56 HA 0.02 0.10 0.56 -0.75 4.62 4.54 2d81A1 PHE 56 HB2 0.04 0.06 0.03 -0.04 3.15 3.24 2d81A1 PHE 56 HB3 0.07 0.02 0.07 -0.04 3.06 3.17 2d81A1 PHE 56 HD2 0.01 0.12 -0.26 -0.04 7.28 7.11 2d81A1 PHE 56 HE2 -0.13 -0.04 -0.10 -0.04 7.38 7.07 2d81A1 PHE 56 HZ -0.16 -0.06 -0.16 -0.04 7.32 6.91 2d81A1 ASN 57 H -0.00 0.27 -0.05 -0.55 8.53 8.19 2d81A1 ASN 57 HA 0.07 0.24 0.13 -0.75 4.76 4.44 2d81A1 ASN 57 HB2 -0.00 -0.05 0.09 -0.04 2.88 2.87 2d81A1 ASN 57 HB3 0.00 0.07 -0.00 -0.04 2.79 2.82 2d81A1 ASN 57 HD21 -0.08 0.39 0.27 -0.04 7.03 7.57 2d81A1 ASN 57 HD22 -0.04 0.17 0.13 -0.04 7.74 7.95 2d81A1 VAL 58 H 0.03 0.35 -0.02 -0.55 8.24 8.05 2d81A1 VAL 58 HA -0.06 0.15 0.86 -0.75 4.13 4.33 2d81A1 VAL 58 HB -0.17 -0.04 -0.11 -0.04 2.12 1.76 2d81A1 VAL 58 HG13 -0.40 -0.03 -0.06 -0.04 0.97 0.44 2d81A1 VAL 58 HG23 -0.05 -0.01 -0.10 -0.04 0.95 0.74 2d81A1 GLY 59 H 0.11 0.21 0.10 -0.55 8.43 8.30 2d81A1 GLY 59 HA2 0.16 0.03 0.30 -0.51 4.01 3.99 2d81A1 GLY 59 HA3 -0.00 0.35 0.88 -0.51 4.01 4.72 2d81A1 PHE 60 H -0.25 0.50 0.41 -0.55 8.34 8.45 2d81A1 PHE 60 HA 0.12 0.06 0.81 -0.75 4.62 4.85 2d81A1 PHE 60 HB2 -0.00 -0.02 0.14 -0.04 3.15 3.22 2d81A1 PHE 60 HB3 -0.01 0.05 0.01 -0.04 3.06 3.07 2d81A1 PHE 60 HD2 0.03 0.02 -0.28 -0.04 7.28 7.01 2d81A1 PHE 60 HE2 0.03 0.02 -0.13 -0.04 7.38 7.26 2d81A1 PHE 60 HZ 0.03 -0.02 -0.12 -0.04 7.32 7.17 2d81A1 GLY 61 H 0.32 0.61 0.56 -0.55 8.43 9.37 2d81A1 GLY 61 HA2 0.12 0.39 1.13 -0.51 4.01 5.13 2d81A1 GLY 61 HA3 0.23 -0.08 0.36 -0.51 4.01 4.01 2d81A1 VAL 62 H -0.06 0.68 0.35 -0.55 8.24 8.66 2d81A1 VAL 62 HA 0.14 0.13 1.09 -0.75 4.13 4.75 2d81A1 VAL 62 HB -0.03 0.02 0.15 -0.04 2.12 2.21 2d81A1 VAL 62 HG13 -0.05 -0.08 -0.23 -0.04 0.97 0.56 2d81A1 VAL 62 HG23 0.19 0.05 -0.22 -0.04 0.95 0.93 2d81A1 PHE 63 H 0.40 0.68 0.31 -0.55 8.34 9.17 2d81A1 PHE 63 HA 0.29 0.21 1.06 -0.75 4.62 5.43 2d81A1 PHE 63 HB2 0.15 -0.04 0.19 -0.04 3.15 3.41 2d81A1 PHE 63 HB3 0.13 0.02 0.06 -0.04 3.06 3.23 2d81A1 PHE 63 HD2 -0.17 0.04 -0.07 -0.04 7.28 7.04 2d81A1 PHE 63 HE2 -0.07 -0.01 -0.12 -0.04 7.38 7.14 2d81A1 PHE 63 HZ -0.21 0.15 -0.31 -0.04 7.32 6.91 2d81A1 ALA 64 H 0.11 0.76 0.33 -0.55 8.40 9.05 2d81A1 ALA 64 HA -0.02 0.08 0.47 -0.75 4.34 4.11 2d81A1 ALA 64 HB3 0.21 -0.02 0.10 -0.04 1.41 1.66 2d81A1 GLY 65 H -0.10 0.11 -0.30 -0.55 8.43 7.59 2d81A1 GLY 65 HA2 -0.39 0.16 0.81 -0.51 4.01 4.08 2d81A1 GLY 65 HA3 -0.41 -0.03 0.17 -0.51 4.01 3.23 2d81A1 GLY 66 H -1.34 0.22 0.02 -0.55 8.43 6.79 2d81A1 GLY 66 HA2 -0.28 0.16 0.47 -0.51 4.01 3.85 2d81A1 GLY 66 HA3 -0.50 0.10 0.16 -0.51 4.01 3.26 2d81A1 PRO 67 HA 0.12 0.01 0.35 -0.51 4.44 4.41 2d81A1 PRO 67 HB2 0.16 -0.05 -0.08 -0.04 2.28 2.26 2d81A1 PRO 67 HB3 0.12 0.11 -0.07 -0.04 2.02 2.13 2d81A1 PRO 67 HG2 0.08 0.12 -0.11 -0.04 2.03 2.08 2d81A1 PRO 67 HG3 0.06 -0.00 -0.35 -0.04 2.03 1.69 2d81A1 PRO 67 HD2 0.17 0.09 0.09 -0.04 3.68 3.99 2d81A1 PRO 67 HD3 -0.00 0.26 0.15 -0.04 3.65 4.02 2d81A1 TYR 68 H 0.26 0.16 0.11 -0.55 8.29 8.26 2d81A1 TYR 68 HA 0.18 0.01 0.57 -0.75 4.56 4.57 2d81A1 TYR 68 HB2 0.07 0.07 0.04 -0.04 3.06 3.20 2d81A1 TYR 68 HB3 0.07 0.01 0.06 -0.04 2.98 3.09 2d81A1 TYR 68 HD2 0.05 -0.00 -0.13 -0.04 7.15 7.02 2d81A1 TYR 68 HE2 0.15 0.08 -0.00 -0.04 6.85 7.05 2d81A1 ASP 69 H -0.20 0.13 0.17 -0.55 8.40 7.95 2d81A1 ASP 69 HA -0.28 -0.03 0.25 -0.75 4.63 3.82 2d81A1 ASP 69 HB2 -0.65 0.03 -0.35 -0.04 2.71 1.70 2d81A1 ASP 69 HB3 -0.18 0.13 0.14 -0.04 2.70 2.76 2d81A1 CYS 70 H 0.18 0.39 -0.27 -0.55 8.50 8.25 2d81A1 CYS 70 HA 0.10 0.10 0.13 -0.75 4.58 4.16 2d81A1 CYS 70 HB2 0.35 0.24 0.02 -0.04 2.97 3.54 2d81A1 CYS 70 HB3 0.39 -0.07 0.02 -0.04 2.97 3.27 2d81A1 ALA 71 H 0.24 0.09 -0.26 -0.55 8.40 7.92 2d81A1 ALA 71 HA 0.09 0.28 0.34 -0.75 4.34 4.30 2d81A1 ALA 71 HB3 -0.02 0.02 0.12 -0.04 1.41 1.49 2d81A1 ARG 72 H -0.18 0.42 -0.44 -0.55 8.46 7.71 2d81A1 ARG 72 HA -0.35 0.05 0.40 -0.75 4.34 3.69 2d81A1 ARG 72 HB2 -1.27 -0.08 0.01 -0.04 1.90 0.51 2d81A1 ARG 72 HB3 -0.42 0.07 0.02 -0.04 1.80 1.43 2d81A1 ARG 72 HG2 -0.39 0.03 -0.19 -0.04 1.67 1.07 2d81A1 ARG 72 HG3 -1.41 -0.02 0.02 -0.04 1.67 0.22 2d81A1 ARG 72 HD2 -0.16 0.01 -0.07 -0.04 3.22 2.96 2d81A1 ARG 72 HD3 -0.17 0.01 -0.05 -0.04 3.22 2.97 2d81A1 ASN 73 H -0.08 0.16 -0.09 -0.55 8.53 7.97 2d81A1 ASN 73 HA -0.01 0.26 0.86 -0.75 4.76 5.11 2d81A1 ASN 73 HB2 -0.05 -0.02 -0.03 -0.04 2.88 2.74 2d81A1 ASN 73 HB3 -0.02 -0.01 0.12 -0.04 2.79 2.83 2d81A1 ASN 73 HD21 -0.04 0.01 -0.09 -0.04 7.03 6.86 2d81A1 ASN 73 HD22 -0.02 0.01 -0.01 -0.04 7.74 7.67 2d81A1 GLN 74 H 0.03 0.25 -0.12 -0.55 8.47 8.08 2d81A1 GLN 74 HA 0.07 0.10 0.42 -0.75 4.36 4.19 2d81A1 GLN 74 HB2 0.07 -0.05 0.11 -0.04 2.15 2.24 2d81A1 GLN 74 HB3 0.04 0.02 -0.03 -0.04 2.02 2.01 2d81A1 GLN 74 HG2 0.06 0.16 0.06 -0.04 2.40 2.64 2d81A1 GLN 74 HG3 0.08 0.04 -0.28 -0.04 2.39 2.20 2d81A1 GLN 74 HE21 0.07 0.31 0.07 -0.04 6.97 7.38 2d81A1 GLN 74 HE22 0.07 0.40 0.12 -0.04 7.69 8.24 2d81A1 TYR 75 H 0.17 0.11 0.06 -0.55 8.29 8.08 2d81A1 TYR 75 HA 0.01 0.18 0.23 -0.75 4.56 4.23 2d81A1 TYR 75 HB2 -0.02 0.06 0.08 -0.04 3.06 3.14 2d81A1 TYR 75 HB3 -0.06 -0.07 0.05 -0.04 2.98 2.86 2d81A1 TYR 75 HD2 -0.11 0.00 -0.07 -0.04 7.15 6.93 2d81A1 TYR 75 HE2 -0.08 0.07 0.04 -0.04 6.85 6.83 2d81A1 TYR 76 H -0.73 0.21 0.18 -0.55 8.29 7.39 2d81A1 TYR 76 HA -0.16 0.14 0.17 -0.75 4.56 3.95 2d81A1 TYR 76 HB2 -0.96 -0.00 0.05 -0.04 3.06 2.11 2d81A1 TYR 76 HB3 -0.74 0.08 0.15 -0.04 2.98 2.44 2d81A1 TYR 76 HD2 -0.59 0.04 -0.11 -0.04 7.15 6.44 2d81A1 TYR 76 HE2 -0.10 0.04 -0.03 -0.04 6.85 6.72 2d81A1 THR 77 H -0.88 0.08 -0.27 -0.55 8.28 6.66 2d81A1 THR 77 HA -0.15 0.10 0.38 -0.75 4.39 3.97 2d81A1 THR 77 HB 0.22 0.07 0.02 -0.04 4.32 4.59 2d81A1 THR 77 HG23 -0.45 -0.00 0.00 -0.04 1.22 0.73 2d81A1 SER 78 H 0.03 0.38 -0.39 -0.55 8.46 7.93 2d81A1 SER 78 HA 0.10 0.11 0.53 -0.75 4.49 4.48 2d81A1 SER 78 HB2 0.09 0.23 -0.04 -0.04 3.95 4.19 2d81A1 SER 78 HB3 0.09 -0.04 0.01 -0.04 3.93 3.95 2d81A1 CYS 79 H 0.12 0.37 -0.57 -0.55 8.50 7.87 2d81A1 CYS 79 HA 0.15 0.14 0.66 -0.75 4.58 4.77 2d81A1 CYS 79 HB2 0.49 0.13 0.06 -0.04 2.97 3.61 2d81A1 CYS 79 HB3 0.37 -0.09 0.10 -0.04 2.97 3.30 2d81A1 MET 80 H 0.05 0.37 -0.60 -0.55 8.47 7.75 2d81A1 MET 80 HA -0.09 0.06 0.79 -0.75 4.52 4.52 2d81A1 MET 80 HB2 -0.44 0.01 0.07 -0.04 2.15 1.75 2d81A1 MET 80 HB3 -0.91 0.09 0.28 -0.04 2.03 1.46 2d81A1 MET 80 HG2 0.02 -0.02 0.01 -0.04 2.63 2.60 2d81A1 MET 80 HG3 0.28 0.07 -0.50 -0.04 2.56 2.37 2d81A1 MET 80 HE3 -0.14 0.02 0.03 -0.04 2.10 1.97 2d81A1 TYR 81 H -0.37 0.68 0.03 -0.55 8.29 8.07 2d81A1 TYR 81 HA 0.02 0.31 0.19 -0.75 4.56 4.33 2d81A1 TYR 81 HB2 0.04 0.14 -0.18 -0.04 3.06 3.01 2d81A1 TYR 81 HB3 0.03 -0.02 0.16 -0.04 2.98 3.12 2d81A1 TYR 81 HD2 0.03 0.17 0.08 -0.04 7.15 7.39 2d81A1 TYR 81 HE2 0.04 -0.07 0.06 -0.04 6.85 6.83 2d81A1 ASN 82 H -0.00 0.44 -0.45 -0.55 8.53 7.97 2d81A1 ASN 82 HA -0.05 -0.06 0.30 -0.75 4.76 4.20 2d81A1 ASN 82 HB2 0.02 -0.09 -0.19 -0.04 2.88 2.58 2d81A1 ASN 82 HB3 0.03 0.15 0.03 -0.04 2.79 2.96 2d81A1 ASN 82 HD21 -0.03 -0.04 0.06 -0.04 7.03 6.98 2d81A1 ASN 82 HD22 0.01 0.04 0.04 -0.04 7.74 7.79 2d81A1 GLY 83 H 0.05 0.37 -0.41 -0.55 8.43 7.88 2d81A1 GLY 83 HA2 0.12 0.10 0.66 -0.51 4.01 4.38 2d81A1 GLY 83 HA3 0.10 0.05 0.26 -0.51 4.01 3.92 2d81A1 TYR 84 H 0.26 0.11 0.01 -0.55 8.29 8.12 2d81A1 TYR 84 HA 0.02 0.27 0.80 -0.75 4.56 4.90 2d81A1 TYR 84 HB2 0.02 -0.06 0.16 -0.04 3.06 3.13 2d81A1 TYR 84 HB3 0.01 0.02 0.06 -0.04 2.98 3.02 2d81A1 TYR 84 HD2 0.00 -0.02 -0.06 -0.04 7.15 7.03 2d81A1 TYR 84 HE2 -0.01 0.00 -0.03 -0.04 6.85 6.77 2d81A1 PRO 85 HA 0.09 -0.03 0.41 -0.51 4.44 4.41 2d81A1 PRO 85 HB2 0.10 0.06 -0.09 -0.04 2.28 2.32 2d81A1 PRO 85 HB3 0.11 0.12 -0.09 -0.04 2.02 2.12 2d81A1 PRO 85 HG2 0.07 -0.03 0.01 -0.04 2.03 2.04 2d81A1 PRO 85 HG3 0.09 -0.03 0.03 -0.04 2.03 2.08 2d81A1 PRO 85 HD2 -0.01 0.19 0.01 -0.04 3.68 3.83 2d81A1 PRO 85 HD3 0.05 0.17 -0.22 -0.04 3.65 3.61 2d81A1 SER 86 H 0.07 0.06 0.16 -0.55 8.46 8.20 2d81A1 SER 86 HA 0.05 0.12 0.62 -0.75 4.49 4.52 2d81A1 SER 86 HB2 0.03 0.08 0.14 -0.04 3.95 4.17 2d81A1 SER 86 HB3 0.03 0.01 0.11 -0.04 3.93 4.04 2d81A1 ILE 87 H 0.03 0.16 0.15 -0.55 8.25 8.04 2d81A1 ILE 87 HA 0.03 0.25 0.82 -0.75 4.18 4.53 2d81A1 ILE 87 HB 0.05 -0.03 0.13 -0.04 1.89 2.00 2d81A1 ILE 87 HG12 0.03 0.02 0.01 -0.04 1.49 1.51 2d81A1 ILE 87 HG13 0.02 -0.01 -0.22 -0.04 1.21 0.95 2d81A1 ILE 87 HG23 0.06 0.07 -0.23 -0.04 0.93 0.79 2d81A1 ILE 87 HD13 0.02 0.04 -0.07 -0.04 0.88 0.84 2d81A1 THR 88 H 0.01 0.06 0.02 -0.55 8.28 7.82 2d81A1 THR 88 HA -0.01 0.14 0.42 -0.75 4.39 4.19 2d81A1 THR 88 HB -0.01 -0.06 0.12 -0.04 4.32 4.32 2d81A1 THR 88 HG23 -0.02 0.02 -0.07 -0.04 1.22 1.11 2d81A1 THR 89 H -0.03 0.09 -0.10 -0.55 8.28 7.69 2d81A1 THR 89 HA -0.08 0.10 0.44 -0.75 4.39 4.10 2d81A1 THR 89 HB -0.06 0.04 -0.01 -0.04 4.32 4.26 2d81A1 THR 89 HG23 -0.10 0.01 -0.11 -0.04 1.22 0.98 2d81A1 PRO 90 HA -0.14 0.04 0.37 -0.51 4.44 4.20 2d81A1 PRO 90 HB2 0.04 0.01 -0.02 -0.04 2.28 2.27 2d81A1 PRO 90 HB3 0.01 0.32 -0.05 -0.04 2.02 2.27 2d81A1 PRO 90 HG2 0.02 0.21 -0.02 -0.04 2.03 2.20 2d81A1 PRO 90 HG3 -0.05 0.11 -0.10 -0.04 2.03 1.95 2d81A1 PRO 90 HD2 -0.01 -0.19 -0.51 -0.04 3.68 2.93 2d81A1 PRO 90 HD3 -0.04 0.02 -0.08 -0.04 3.65 3.51 2d81A1 THR 91 H 0.00 0.56 -0.30 -0.55 8.28 8.00 2d81A1 THR 91 HA 0.14 0.05 0.44 -0.75 4.39 4.26 2d81A1 THR 91 HB 0.02 0.08 0.14 -0.04 4.32 4.51 2d81A1 THR 91 HG23 0.09 -0.00 -0.04 -0.04 1.22 1.23 2d81A1 ALA 92 H -0.06 0.46 -0.12 -0.55 8.40 8.13 2d81A1 ALA 92 HA -0.05 0.03 0.49 -0.75 4.34 4.05 2d81A1 ALA 92 HB3 -0.09 0.01 0.11 -0.04 1.41 1.40 2d81A1 ASN 93 H -0.32 0.63 -0.24 -0.55 8.53 8.06 2d81A1 ASN 93 HA -0.95 -0.01 0.43 -0.75 4.76 3.48 2d81A1 ASN 93 HB2 -0.71 0.17 0.12 -0.04 2.88 2.43 2d81A1 ASN 93 HB3 -2.79 -0.06 -0.06 -0.04 2.79 -0.16 2d81A1 ASN 93 HD21 -0.15 -0.05 -0.10 -0.04 7.03 6.69 2d81A1 ASN 93 HD22 -0.35 -0.02 -0.08 -0.04 7.74 7.25 2d81A1 MET 94 H -0.24 0.48 -0.20 -0.55 8.47 7.97 2d81A1 MET 94 HA -0.15 -0.02 0.36 -0.75 4.52 3.96 2d81A1 MET 94 HB2 -0.07 0.19 0.16 -0.04 2.15 2.39 2d81A1 MET 94 HB3 -0.56 -0.02 -0.03 -0.04 2.03 1.37 2d81A1 MET 94 HG2 -0.34 -0.07 -0.03 -0.04 2.63 2.16 2d81A1 MET 94 HG3 0.09 0.19 0.03 -0.04 2.56 2.83 2d81A1 MET 94 HE3 -0.55 0.00 -0.05 -0.04 2.10 1.46 2d81A1 LYS 95 H -0.06 0.44 -0.21 -0.55 8.42 8.04 2d81A1 LYS 95 HA 0.01 0.01 0.46 -0.75 4.32 4.05 2d81A1 LYS 95 HB2 -0.01 0.11 0.17 -0.04 1.87 2.10 2d81A1 LYS 95 HB3 0.03 -0.05 0.02 -0.04 1.79 1.76 2d81A1 LYS 95 HG2 0.30 -0.02 0.02 -0.04 1.46 1.72 2d81A1 LYS 95 HG3 0.29 0.15 0.06 -0.04 1.46 1.92 2d81A1 LYS 95 HD2 0.03 -0.04 -0.01 -0.04 1.69 1.63 2d81A1 LYS 95 HD3 0.04 -0.03 0.00 -0.04 1.68 1.65 2d81A1 LYS 95 HE2 -0.02 0.04 -0.02 -0.04 2.99 2.96 2d81A1 LYS 95 HE3 0.01 0.02 -0.05 -0.04 2.99 2.92 2d81A1 SER 96 H -0.21 0.51 -0.11 -0.55 8.46 8.11 2d81A1 SER 96 HA -0.01 0.03 0.36 -0.75 4.49 4.12 2d81A1 SER 96 HB2 -0.38 0.01 0.14 -0.04 3.95 3.67 2d81A1 SER 96 HB3 0.01 -0.07 0.03 -0.04 3.93 3.85 2d81A1 TRP 97 H -0.10 0.68 -0.13 -0.55 7.97 7.88 2d81A1 TRP 97 HA -0.01 0.05 0.51 -0.75 4.62 4.41 2d81A1 TRP 97 HB2 -0.01 0.14 -0.02 -0.04 3.23 3.30 2d81A1 TRP 97 HB3 -0.01 -0.26 0.09 -0.04 3.23 3.01 2d81A1 TRP 97 HD1 -0.00 0.04 -0.21 -0.04 7.22 7.00 2d81A1 TRP 97 HE1 -0.01 -0.02 -0.05 -0.04 10.20 10.08 2d81A1 TRP 97 HE3 0.16 0.04 -0.19 -0.04 7.59 7.56 2d81A1 TRP 97 HZ2 -0.09 -0.01 -0.05 -0.04 7.44 7.25 2d81A1 TRP 97 HZ3 0.03 -0.03 -0.15 -0.04 7.13 6.94 2d81A1 TRP 97 HH2 -0.23 -0.05 -0.07 -0.04 7.19 6.80 2d81A1 SER 98 H 0.06 0.33 -0.49 -0.55 8.46 7.81 2d81A1 SER 98 HA 0.01 0.06 0.20 -0.75 4.49 4.01 2d81A1 SER 98 HB2 -0.05 0.19 0.20 -0.04 3.95 4.26 2d81A1 SER 98 HB3 0.01 0.14 0.17 -0.04 3.93 4.22 2d81A1 GLY 99 H 0.00 0.46 -0.01 -0.55 8.43 8.34 2d81A1 GLY 99 HA2 -0.00 -0.13 0.40 -0.51 4.01 3.77 2d81A1 GLY 99 HA3 0.01 0.09 0.62 -0.51 4.01 4.22 2d81A1 ASN 100 H 0.04 0.53 -0.18 -0.55 8.53 8.37 2d81A1 ASN 100 HA -0.01 0.16 0.92 -0.75 4.76 5.08 2d81A1 ASN 100 HB2 0.06 0.04 0.12 -0.04 2.88 3.06 2d81A1 ASN 100 HB3 0.00 -0.07 0.06 -0.04 2.79 2.75 2d81A1 ASN 100 HD21 0.03 -0.05 -0.07 -0.04 7.03 6.91 2d81A1 ASN 100 HD22 0.06 0.12 -0.09 -0.04 7.74 7.79 2d81A1 GLN 101 H 0.01 0.19 0.23 -0.55 8.47 8.35 2d81A1 GLN 101 HA -0.13 0.10 0.55 -0.75 4.36 4.12 2d81A1 GLN 101 HB2 -0.35 0.02 0.11 -0.04 2.15 1.89 2d81A1 GLN 101 HB3 -0.47 -0.07 0.12 -0.04 2.02 1.55 2d81A1 GLN 101 HG2 -0.52 -0.03 0.03 -0.04 2.40 1.83 2d81A1 GLN 101 HG3 -0.21 0.02 0.01 -0.04 2.39 2.17 2d81A1 GLN 101 HE21 0.03 0.03 -0.02 -0.04 6.97 6.96 2d81A1 GLN 101 HE22 -0.30 -0.04 -0.01 -0.04 7.69 7.29 2d81A1 ILE 102 H 0.05 0.36 -0.10 -0.55 8.25 8.00 2d81A1 ILE 102 HA -0.10 0.14 0.69 -0.75 4.18 4.15 2d81A1 ILE 102 HB -0.07 0.12 0.03 -0.04 1.89 1.93 2d81A1 ILE 102 HG12 0.20 -0.13 -0.34 -0.04 1.49 1.17 2d81A1 ILE 102 HG13 -0.00 0.08 -0.38 -0.04 1.21 0.86 2d81A1 ILE 102 HG23 0.17 -0.05 -0.14 -0.04 0.93 0.88 2d81A1 ILE 102 HD13 -0.08 0.05 -0.10 -0.04 0.88 0.71 2d81A1 ALA 103 H -0.11 0.49 0.22 -0.55 8.40 8.45 2d81A1 ALA 103 HA -0.05 0.04 0.51 -0.75 4.34 4.09 2d81A1 ALA 103 HB3 -0.04 0.02 0.06 -0.04 1.41 1.41 2d81A1 SER 104 H -0.02 0.13 0.18 -0.55 8.46 8.20 2d81A1 SER 104 HA -0.02 -0.00 0.38 -0.75 4.49 4.09 2d81A1 SER 104 HB2 -0.00 0.09 0.15 -0.04 3.95 4.15 2d81A1 SER 104 HB3 -0.00 0.03 0.15 -0.04 3.93 4.06 2d81A1 VAL 105 H -0.07 0.16 0.20 -0.55 8.24 7.99 2d81A1 VAL 105 HA -0.14 0.16 0.46 -0.75 4.13 3.85 2d81A1 VAL 105 HB -0.52 0.03 0.06 -0.04 2.12 1.65 2d81A1 VAL 105 HG13 -0.42 0.00 -0.01 -0.04 0.97 0.50 2d81A1 VAL 105 HG23 -0.02 -0.00 -0.04 -0.04 0.95 0.85 2d81A1 ALA 106 H 0.00 -0.00 -0.35 -0.55 8.40 7.50 2d81A1 ALA 106 HA 0.06 0.14 0.47 -0.75 4.34 4.25 2d81A1 ALA 106 HB3 0.03 0.00 0.01 -0.04 1.41 1.41 2d81A1 ASN 107 H 0.01 0.37 -0.37 -0.55 8.53 7.99 2d81A1 ASN 107 HA 0.03 0.05 0.33 -0.75 4.76 4.41 2d81A1 ASN 107 HB2 0.02 0.08 -0.05 -0.04 2.88 2.89 2d81A1 ASN 107 HB3 0.04 0.14 -0.14 -0.04 2.79 2.79 2d81A1 ASN 107 HD21 0.01 -0.12 -0.05 -0.04 7.03 6.82 2d81A1 ASN 107 HD22 0.01 -0.05 -0.21 -0.04 7.74 7.46 2d81A1 LEU 108 H 0.03 0.28 -0.40 -0.55 8.37 7.73 2d81A1 LEU 108 HA 0.11 0.07 0.20 -0.75 4.35 3.98 2d81A1 LEU 108 HB2 0.11 0.21 -0.00 -0.04 1.64 1.91 2d81A1 LEU 108 HB3 0.15 -0.09 -0.06 -0.04 1.64 1.60 2d81A1 LEU 108 HG -0.03 -0.03 0.04 -0.04 1.64 1.58 2d81A1 LEU 108 HD13 -0.16 -0.03 -0.01 -0.04 0.93 0.69 2d81A1 LEU 108 HD23 0.17 0.01 -0.07 -0.04 0.89 0.96 2d81A1 GLY 109 H 0.07 0.34 -0.61 -0.55 8.43 7.68 2d81A1 GLY 109 HA2 0.07 0.03 0.58 -0.51 4.01 4.17 2d81A1 GLY 109 HA3 0.05 -0.02 0.32 -0.51 4.01 3.85 2d81A1 GLN 110 H 0.04 0.61 -0.37 -0.55 8.47 8.21 2d81A1 GLN 110 HA 0.01 0.09 0.82 -0.75 4.36 4.53 2d81A1 GLN 110 HB2 0.02 0.06 0.15 -0.04 2.15 2.34 2d81A1 GLN 110 HB3 0.00 -0.02 0.22 -0.04 2.02 2.18 2d81A1 GLN 110 HG2 0.01 0.03 -0.05 -0.04 2.40 2.35 2d81A1 GLN 110 HG3 0.02 -0.04 -0.28 -0.04 2.39 2.05 2d81A1 GLN 110 HE21 0.00 -0.06 0.00 -0.04 6.97 6.87 2d81A1 GLN 110 HE22 0.00 -0.00 0.00 -0.04 7.69 7.65 2d81A1 ARG 111 H 0.03 0.24 -0.13 -0.55 8.46 8.04 2d81A1 ARG 111 HA 0.01 0.36 0.86 -0.75 4.34 4.81 2d81A1 ARG 111 HB2 0.07 -0.05 0.01 -0.04 1.90 1.89 2d81A1 ARG 111 HB3 0.07 -0.05 -0.05 -0.04 1.80 1.72 2d81A1 ARG 111 HG2 0.07 0.11 -0.46 -0.04 1.67 1.36 2d81A1 ARG 111 HG3 0.16 -0.13 -0.21 -0.04 1.67 1.45 2d81A1 ARG 111 HD2 0.16 -0.05 -0.21 -0.04 3.22 3.07 2d81A1 ARG 111 HD3 0.06 0.28 -0.21 -0.04 3.22 3.31 2d81A1 LYS 112 H -0.06 0.74 0.42 -0.55 8.42 8.96 2d81A1 LYS 112 HA 0.02 0.23 0.93 -0.75 4.32 4.74 2d81A1 LYS 112 HB2 -0.15 -0.06 0.20 -0.04 1.87 1.82 2d81A1 LYS 112 HB3 -0.30 -0.01 -0.02 -0.04 1.79 1.41 2d81A1 LYS 112 HG2 -0.17 0.04 0.14 -0.04 1.46 1.42 2d81A1 LYS 112 HG3 -0.33 0.19 0.12 -0.04 1.46 1.39 2d81A1 LYS 112 HD2 -0.17 0.00 0.03 -0.04 1.69 1.51 2d81A1 LYS 112 HD3 -0.25 -0.09 -0.01 -0.04 1.68 1.29 2d81A1 LYS 112 HE2 -1.16 0.02 0.03 -0.04 2.99 1.84 2d81A1 LYS 112 HE3 -0.68 -0.12 0.05 -0.04 2.99 2.21 2d81A1 ILE 113 H 0.27 0.66 0.36 -0.55 8.25 9.00 2d81A1 ILE 113 HA -0.30 0.28 1.15 -0.75 4.18 4.55 2d81A1 ILE 113 HB -0.08 -0.03 0.11 -0.04 1.89 1.85 2d81A1 ILE 113 HG12 -0.94 -0.02 -0.15 -0.04 1.49 0.34 2d81A1 ILE 113 HG13 -0.17 0.13 -0.49 -0.04 1.21 0.65 2d81A1 ILE 113 HG23 -0.39 -0.04 -0.18 -0.04 0.93 0.28 2d81A1 ILE 113 HD13 -0.03 -0.02 -0.08 -0.04 0.88 0.70 2d81A1 TYR 114 H 0.03 0.62 0.43 -0.55 8.29 8.82 2d81A1 TYR 114 HA -0.37 0.24 1.05 -0.75 4.56 4.73 2d81A1 TYR 114 HB2 0.07 0.09 -0.00 -0.04 3.06 3.18 2d81A1 TYR 114 HB3 -0.05 -0.06 0.16 -0.04 2.98 3.00 2d81A1 TYR 114 HD2 -0.39 -0.04 -0.14 -0.04 7.15 6.54 2d81A1 TYR 114 HE2 -0.60 -0.06 -0.20 -0.04 6.85 5.95 2d81A1 MET 115 H -0.85 0.81 0.46 -0.55 8.47 8.34 2d81A1 MET 115 HA -0.45 0.16 1.04 -0.75 4.52 4.52 2d81A1 MET 115 HB2 -0.30 0.02 0.08 -0.04 2.15 1.91 2d81A1 MET 115 HB3 -0.43 -0.06 0.01 -0.04 2.03 1.50 2d81A1 MET 115 HG2 -0.11 -0.04 -0.03 -0.04 2.63 2.40 2d81A1 MET 115 HG3 -0.16 0.04 -0.56 -0.04 2.56 1.84 2d81A1 MET 115 HE3 -0.00 0.02 -0.19 -0.04 2.10 1.89 2d81A1 TRP 116 H -0.34 0.54 0.45 -0.55 7.97 8.07 2d81A1 TRP 116 HA -0.63 0.40 1.09 -0.75 4.62 4.72 2d81A1 TRP 116 HB2 -0.41 0.05 -0.12 -0.04 3.23 2.72 2d81A1 TRP 116 HB3 -0.31 -0.10 0.12 -0.04 3.23 2.90 2d81A1 TRP 116 HD1 -0.21 0.02 -0.11 -0.04 7.22 6.89 2d81A1 TRP 116 HE1 -0.38 -0.02 -0.11 -0.04 10.20 9.64 2d81A1 TRP 116 HE3 0.13 -0.16 -0.10 -0.04 7.59 7.42 2d81A1 TRP 116 HZ2 -0.04 -0.00 -0.04 -0.04 7.44 7.32 2d81A1 TRP 116 HZ3 -0.03 0.00 0.03 -0.04 7.13 7.10 2d81A1 TRP 116 HH2 -0.02 0.14 0.02 -0.04 7.19 7.29 2d81A1 THR 117 H -1.22 0.69 0.43 -0.55 8.28 7.63 2d81A1 THR 117 HA -0.98 0.00 0.63 -0.75 4.39 3.29 2d81A1 THR 117 HB -0.42 0.02 -0.03 -0.04 4.32 3.84 2d81A1 THR 117 HG23 -0.42 0.01 -0.11 -0.04 1.22 0.66 2d81A1 GLY 118 H -0.94 0.09 0.15 -0.55 8.43 7.19 2d81A1 GLY 118 HA2 -0.51 0.17 1.00 -0.51 4.01 4.15 2d81A1 GLY 118 HA3 -0.29 0.19 0.30 -0.51 4.01 3.70 2d81A1 SER 119 H -0.16 0.47 0.30 -0.55 8.46 8.52 2d81A1 SER 119 HA -0.15 0.10 0.41 -0.75 4.49 4.10 2d81A1 SER 119 HB2 -0.07 0.07 0.10 -0.04 3.95 4.01 2d81A1 SER 119 HB3 -0.11 0.03 0.00 -0.04 3.93 3.81 2d81A1 SER 120 H -0.05 0.42 -0.24 -0.55 8.46 8.04 2d81A1 SER 120 HA -0.01 0.21 0.61 -0.75 4.49 4.55 2d81A1 SER 120 HB2 0.02 0.13 -0.56 -0.04 3.95 3.50 2d81A1 SER 120 HB3 0.03 -0.00 0.01 -0.04 3.93 3.93 2d81A1 ASP 121 H -0.05 0.32 -0.42 -0.55 8.40 7.70 2d81A1 ASP 121 HA 0.09 -0.12 0.59 -0.75 4.63 4.44 2d81A1 ASP 121 HB2 -0.00 0.09 -0.08 -0.04 2.71 2.67 2d81A1 ASP 121 HB3 -0.05 0.12 0.19 -0.04 2.70 2.92 2d81A1 THR 122 H 0.08 0.15 0.19 -0.55 8.28 8.16 2d81A1 THR 122 HA 0.05 0.27 0.70 -0.75 4.39 4.66 2d81A1 THR 122 HB 0.09 0.06 0.12 -0.04 4.32 4.55 2d81A1 THR 122 HG23 0.04 0.05 -0.19 -0.04 1.22 1.08 2d81A1 THR 123 H 0.04 -0.09 -0.04 -0.55 8.28 7.63 2d81A1 THR 123 HA 0.08 0.26 0.87 -0.75 4.39 4.85 2d81A1 THR 123 HB -0.45 -0.13 0.17 -0.04 4.32 3.87 2d81A1 THR 123 HG23 -0.30 0.03 -0.04 -0.04 1.22 0.86 2d81A1 VAL 124 H -0.09 -0.04 0.03 -0.55 8.24 7.58 2d81A1 VAL 124 HA -0.11 0.21 0.85 -0.75 4.13 4.32 2d81A1 VAL 124 HB 0.06 -0.18 0.22 -0.04 2.12 2.18 2d81A1 VAL 124 HG13 -0.06 0.08 -0.18 -0.04 0.97 0.76 2d81A1 VAL 124 HG23 -0.09 0.04 0.02 -0.04 0.95 0.88 2d81A1 GLY 125 H -0.02 0.07 0.10 -0.55 8.43 8.04 2d81A1 GLY 125 HA2 -0.05 0.20 0.32 -0.51 4.01 3.97 2d81A1 GLY 125 HA3 -0.05 0.24 0.39 -0.51 4.01 4.09 2d81A1 PRO 126 HA -0.10 0.01 0.39 -0.51 4.44 4.23 2d81A1 PRO 126 HB2 -0.09 0.08 0.06 -0.04 2.28 2.28 2d81A1 PRO 126 HB3 -0.09 0.03 0.05 -0.04 2.02 1.97 2d81A1 PRO 126 HG2 -0.09 0.18 0.15 -0.04 2.03 2.23 2d81A1 PRO 126 HG3 -0.16 0.05 0.07 -0.04 2.03 1.95 2d81A1 PRO 126 HD2 -0.07 0.19 0.24 -0.04 3.68 3.99 2d81A1 PRO 126 HD3 -0.09 0.16 0.28 -0.04 3.65 3.95 2d81A1 ASN 127 H -0.16 0.18 -0.20 -0.55 8.53 7.81 2d81A1 ASN 127 HA -0.32 0.04 0.32 -0.75 4.76 4.05 2d81A1 ASN 127 HB2 -0.32 0.06 -0.17 -0.04 2.88 2.40 2d81A1 ASN 127 HB3 -1.03 0.06 -0.18 -0.04 2.79 1.61 2d81A1 ASN 127 HD21 -0.02 -0.09 0.02 -0.04 7.03 6.90 2d81A1 ASN 127 HD22 -0.15 0.55 0.08 -0.04 7.74 8.18 2d81A1 VAL 128 H -0.12 0.12 -0.35 -0.55 8.24 7.33 2d81A1 VAL 128 HA -0.06 0.15 0.56 -0.75 4.13 4.02 2d81A1 VAL 128 HB -0.07 -0.02 -0.17 -0.04 2.12 1.82 2d81A1 VAL 128 HG13 -0.00 0.02 -0.13 -0.04 0.97 0.82 2d81A1 VAL 128 HG23 -0.03 -0.00 -0.28 -0.04 0.95 0.60 2d81A1 MET 129 H -0.09 0.54 -0.00 -0.55 8.47 8.37 2d81A1 MET 129 HA -0.07 0.03 0.37 -0.75 4.52 4.10 2d81A1 MET 129 HB2 -0.08 0.04 0.05 -0.04 2.15 2.11 2d81A1 MET 129 HB3 -0.03 -0.01 -0.13 -0.04 2.03 1.83 2d81A1 MET 129 HG2 -0.13 0.10 0.03 -0.04 2.63 2.58 2d81A1 MET 129 HG3 -0.20 -0.02 0.04 -0.04 2.56 2.34 2d81A1 MET 129 HE3 -0.22 0.07 -0.01 -0.04 2.10 1.89 2d81A1 ASN 130 H -0.05 0.59 -0.33 -0.55 8.53 8.20 2d81A1 ASN 130 HA -0.15 0.00 0.37 -0.75 4.76 4.22 2d81A1 ASN 130 HB2 -0.12 0.06 0.06 -0.04 2.88 2.84 2d81A1 ASN 130 HB3 -0.12 0.13 0.04 -0.04 2.79 2.80 2d81A1 ASN 130 HD21 -0.06 -0.02 -0.09 -0.04 7.03 6.81 2d81A1 ASN 130 HD22 -0.05 0.07 -0.16 -0.04 7.74 7.56 2d81A1 GLN 131 H -0.05 0.39 -0.37 -0.55 8.47 7.89 2d81A1 GLN 131 HA -0.01 0.03 0.48 -0.75 4.36 4.11 2d81A1 GLN 131 HB2 0.01 0.16 0.14 -0.04 2.15 2.42 2d81A1 GLN 131 HB3 0.03 -0.08 -0.04 -0.04 2.02 1.89 2d81A1 GLN 131 HG2 -0.03 0.23 0.13 -0.04 2.40 2.69 2d81A1 GLN 131 HG3 0.04 0.12 0.02 -0.04 2.39 2.54 2d81A1 GLN 131 HE21 0.07 -0.14 -0.01 -0.04 6.97 6.84 2d81A1 GLN 131 HE22 0.08 0.60 0.04 -0.04 7.69 8.36 2d81A1 LEU 132 H -0.00 0.39 -0.23 -0.55 8.37 7.99 2d81A1 LEU 132 HA 0.06 -0.03 0.47 -0.75 4.35 4.09 2d81A1 LEU 132 HB2 -0.03 -0.14 -0.28 -0.04 1.64 1.15 2d81A1 LEU 132 HB3 0.00 0.22 0.02 -0.04 1.64 1.84 2d81A1 LEU 132 HG 0.07 0.05 -0.39 -0.04 1.64 1.33 2d81A1 LEU 132 HD13 0.12 0.02 -0.12 -0.04 0.93 0.91 2d81A1 LEU 132 HD23 -0.02 -0.00 -0.20 -0.04 0.89 0.63 2d81A1 LYS 133 H 0.02 0.45 -0.25 -0.55 8.42 8.09 2d81A1 LYS 133 HA 0.02 0.04 0.31 -0.75 4.32 3.93 2d81A1 LYS 133 HB2 -0.06 -0.03 0.03 -0.04 1.87 1.77 2d81A1 LYS 133 HB3 -0.19 0.19 0.13 -0.04 1.79 1.88 2d81A1 LYS 133 HG2 -0.15 0.01 -0.27 -0.04 1.46 1.01 2d81A1 LYS 133 HG3 -0.10 -0.00 -0.07 -0.04 1.46 1.25 2d81A1 LYS 133 HD2 -1.03 -0.05 -0.08 -0.04 1.69 0.49 2d81A1 LYS 133 HD3 -0.52 0.00 -0.06 -0.04 1.68 1.06 2d81A1 LYS 133 HE2 -0.20 0.01 -0.08 -0.04 2.99 2.68 2d81A1 LYS 133 HE3 -0.19 0.02 -0.08 -0.04 2.99 2.70 2d81A1 ALA 134 H -0.04 0.50 -0.19 -0.55 8.40 8.12 2d81A1 ALA 134 HA -0.05 0.03 0.32 -0.75 4.34 3.88 2d81A1 ALA 134 HB3 -0.03 0.01 0.07 -0.04 1.41 1.42 2d81A1 GLN 135 H 0.03 0.55 -0.25 -0.55 8.47 8.26 2d81A1 GLN 135 HA 0.04 0.01 0.39 -0.75 4.36 4.05 2d81A1 GLN 135 HB2 0.08 0.00 0.11 -0.04 2.15 2.31 2d81A1 GLN 135 HB3 0.11 0.05 0.20 -0.04 2.02 2.33 2d81A1 GLN 135 HG2 0.23 0.04 -0.30 -0.04 2.40 2.34 2d81A1 GLN 135 HG3 0.17 -0.04 -0.02 -0.04 2.39 2.46 2d81A1 GLN 135 HE21 0.20 0.47 -0.05 -0.04 6.97 7.55 2d81A1 GLN 135 HE22 0.15 -0.08 -0.31 -0.04 7.69 7.40 2d81A1 LEU 136 H 0.10 0.64 -0.09 -0.55 8.37 8.47 2d81A1 LEU 136 HA 0.31 0.03 0.41 -0.75 4.35 4.34 2d81A1 LEU 136 HB2 0.09 0.10 0.03 -0.04 1.64 1.82 2d81A1 LEU 136 HB3 0.14 0.00 -0.01 -0.04 1.64 1.73 2d81A1 LEU 136 HG 0.16 0.03 0.03 -0.04 1.64 1.81 2d81A1 LEU 136 HD13 0.21 -0.01 -0.12 -0.04 0.93 0.96 2d81A1 LEU 136 HD23 0.24 -0.00 -0.05 -0.04 0.89 1.03 2d81A1 GLY 137 H 0.01 0.40 -0.50 -0.55 8.43 7.79 2d81A1 GLY 137 HA2 -0.01 -0.01 0.31 -0.51 4.01 3.79 2d81A1 GLY 137 HA3 -0.05 0.04 0.26 -0.51 4.01 3.75 2d81A1 ASN 138 H -0.16 0.40 -0.50 -0.55 8.53 7.72 2d81A1 ASN 138 HA -0.30 0.02 0.50 -0.75 4.76 4.22 2d81A1 ASN 138 HB2 -0.95 0.19 0.10 -0.04 2.88 2.18 2d81A1 ASN 138 HB3 -1.06 -0.08 0.04 -0.04 2.79 1.66 2d81A1 ASN 138 HD21 -0.09 -0.14 -0.00 -0.04 7.03 6.75 2d81A1 ASN 138 HD22 -0.11 0.32 0.23 -0.04 7.74 8.14 2d81A1 PHE 139 H -0.03 0.45 -0.32 -0.55 8.34 7.88 2d81A1 PHE 139 HA 0.00 0.15 0.89 -0.75 4.62 4.91 2d81A1 PHE 139 HB2 0.02 0.03 -0.02 -0.04 3.15 3.14 2d81A1 PHE 139 HB3 0.01 0.04 0.01 -0.04 3.06 3.08 2d81A1 PHE 139 HD2 0.00 0.03 -0.06 -0.04 7.28 7.20 2d81A1 PHE 139 HE2 -0.02 -0.04 -0.06 -0.04 7.38 7.23 2d81A1 PHE 139 HZ -0.04 0.03 -0.01 -0.04 7.32 7.25 2d81A1 ASP 140 H 0.08 0.24 0.08 -0.55 8.40 8.26 2d81A1 ASP 140 HA 0.09 0.34 0.59 -0.75 4.63 4.90 2d81A1 ASP 140 HB2 0.06 0.01 0.09 -0.04 2.71 2.82 2d81A1 ASP 140 HB3 0.10 -0.03 -0.03 -0.04 2.70 2.71 2d81A1 ASN 141 H 0.05 0.31 0.15 -0.55 8.53 8.49 2d81A1 ASN 141 HA 0.02 0.11 0.84 -0.75 4.76 4.98 2d81A1 ASN 141 HB2 0.03 0.19 0.12 -0.04 2.88 3.18 2d81A1 ASN 141 HB3 0.04 0.11 0.19 -0.04 2.79 3.09 2d81A1 ASN 141 HD21 0.02 -0.05 0.03 -0.04 7.03 6.98 2d81A1 ASN 141 HD22 0.02 0.07 0.09 -0.04 7.74 7.88 2d81A1 SER 142 H 0.02 0.19 0.15 -0.55 8.46 8.27 2d81A1 SER 142 HA 0.03 0.09 0.20 -0.75 4.49 4.06 2d81A1 SER 142 HB2 0.00 0.01 0.07 -0.04 3.95 3.99 2d81A1 SER 142 HB3 -0.00 0.05 0.12 -0.04 3.93 4.06 2d81A1 ALA 143 H 0.05 0.05 -0.15 -0.55 8.40 7.81 2d81A1 ALA 143 HA 0.12 0.06 0.42 -0.75 4.34 4.18 2d81A1 ALA 143 HB3 0.05 -0.00 0.06 -0.04 1.41 1.48 2d81A1 ASN 144 H 0.11 0.27 -0.38 -0.55 8.53 7.98 2d81A1 ASN 144 HA 0.18 0.16 0.81 -0.75 4.76 5.16 2d81A1 ASN 144 HB2 0.06 0.02 0.12 -0.04 2.88 3.03 2d81A1 ASN 144 HB3 0.04 0.07 0.23 -0.04 2.79 3.08 2d81A1 ASN 144 HD21 -0.05 -0.04 -0.06 -0.04 7.03 6.84 2d81A1 ASN 144 HD22 -0.01 0.07 -0.06 -0.04 7.74 7.69 2d81A1 VAL 145 H 0.25 0.45 -0.30 -0.55 8.24 8.09 2d81A1 VAL 145 HA 0.20 0.29 1.08 -0.75 4.13 4.94 2d81A1 VAL 145 HB 0.02 0.02 0.12 -0.04 2.12 2.24 2d81A1 VAL 145 HG13 -0.06 -0.04 -0.20 -0.04 0.97 0.62 2d81A1 VAL 145 HG23 0.04 0.06 -0.17 -0.04 0.95 0.84 2d81A1 SER 146 H -0.56 0.64 0.32 -0.55 8.46 8.32 2d81A1 SER 146 HA -0.63 0.16 0.88 -0.75 4.49 4.15 2d81A1 SER 146 HB2 -3.29 0.10 -0.04 -0.04 3.95 0.69 2d81A1 SER 146 HB3 -1.63 -0.05 0.15 -0.04 3.93 2.36 2d81A1 TYR 147 H -0.19 0.25 0.08 -0.55 8.29 7.88 2d81A1 TYR 147 HA -0.41 0.23 1.04 -0.75 4.56 4.67 2d81A1 TYR 147 HB2 -0.23 0.03 -0.09 -0.04 3.06 2.73 2d81A1 TYR 147 HB3 -0.21 -0.00 0.09 -0.04 2.98 2.82 2d81A1 TYR 147 HD2 -0.20 0.00 -0.27 -0.04 7.15 6.64 2d81A1 TYR 147 HE2 -0.19 0.02 -0.25 -0.04 6.85 6.39 2d81A1 VAL 148 H -0.64 0.73 0.36 -0.55 8.24 8.14 2d81A1 VAL 148 HA -0.15 0.18 0.96 -0.75 4.13 4.38 2d81A1 VAL 148 HB -0.00 -0.03 0.10 -0.04 2.12 2.14 2d81A1 VAL 148 HG13 -0.09 -0.02 -0.19 -0.04 0.97 0.63 2d81A1 VAL 148 HG23 -0.05 0.02 -0.23 -0.04 0.95 0.65 2d81A1 THR 149 H -0.16 0.26 0.18 -0.55 8.28 8.01 2d81A1 THR 149 HA -0.57 0.32 1.07 -0.75 4.39 4.46 2d81A1 THR 149 HB -0.13 0.00 0.10 -0.04 4.32 4.26 2d81A1 THR 149 HG23 -0.21 -0.02 -0.24 -0.04 1.22 0.71 2d81A1 THR 150 H -0.49 0.47 0.28 -0.55 8.28 7.99 2d81A1 THR 150 HA -0.09 0.20 0.96 -0.75 4.39 4.70 2d81A1 THR 150 HB 0.30 -0.09 0.18 -0.04 4.32 4.66 2d81A1 THR 150 HG23 0.11 0.02 -0.12 -0.04 1.22 1.19 2d81A1 THR 151 H -0.04 0.25 0.15 -0.55 8.28 8.08 2d81A1 THR 151 HA -0.05 -0.04 0.44 -0.75 4.39 3.99 2d81A1 THR 151 HB -0.01 0.04 0.16 -0.04 4.32 4.47 2d81A1 THR 151 HG23 -0.01 0.01 -0.08 -0.04 1.22 1.10 2d81A1 GLY 152 H -0.03 0.07 0.22 -0.55 8.43 8.15 2d81A1 GLY 152 HA2 0.01 0.03 0.31 -0.51 4.01 3.85 2d81A1 GLY 152 HA3 0.02 0.18 0.49 -0.51 4.01 4.20 2d81A1 ALA 153 H 0.02 0.23 -0.31 -0.55 8.40 7.80 2d81A1 ALA 153 HA 0.11 0.27 0.53 -0.75 4.34 4.49 2d81A1 ALA 153 HB3 0.24 0.00 0.10 -0.04 1.41 1.71 2d81A1 VAL 154 H 0.13 0.48 0.12 -0.55 8.24 8.42 2d81A1 VAL 154 HA 0.09 0.09 0.35 -0.75 4.13 3.91 2d81A1 VAL 154 HB 0.15 -0.21 0.06 -0.04 2.12 2.08 2d81A1 VAL 154 HG13 0.08 0.11 -0.16 -0.04 0.97 0.95 2d81A1 VAL 154 HG23 0.14 0.06 -0.52 -0.04 0.95 0.59 2d81A1 HIS 155 H 0.26 0.12 0.09 -0.55 8.41 8.32 2d81A1 HIS 155 HA 0.18 0.06 0.63 -0.75 4.63 4.75 2d81A1 HIS 155 HB2 0.11 -0.21 0.22 -0.04 3.26 3.35 2d81A1 HIS 155 HB3 0.19 0.07 0.23 -0.04 3.20 3.65 2d81A1 HIS 155 HD2 0.01 0.05 -0.06 -0.04 6.97 6.93 2d81A1 HIS 155 HE1 0.07 0.25 0.18 -0.04 7.75 8.20 2d81A1 THR 156 H 0.17 0.42 0.26 -0.55 8.28 8.58 2d81A1 THR 156 HA 0.21 0.11 0.47 -0.75 4.39 4.43 2d81A1 THR 156 HB 0.18 0.07 -0.56 -0.04 4.32 3.97 2d81A1 THR 156 HG23 0.15 0.02 -0.44 -0.04 1.22 0.91 2d81A1 PHE 157 H 0.22 0.73 0.15 -0.55 8.34 8.89 2d81A1 PHE 157 HA -0.23 0.10 0.73 -0.75 4.62 4.46 2d81A1 PHE 157 HB2 0.01 0.05 0.20 -0.04 3.15 3.37 2d81A1 PHE 157 HB3 -0.16 -0.07 0.22 -0.04 3.06 3.01 2d81A1 PHE 157 HD2 -0.20 -0.05 -0.22 -0.04 7.28 6.77 2d81A1 PHE 157 HE2 -0.41 -0.01 -0.06 -0.04 7.38 6.85 2d81A1 PHE 157 HZ -0.83 -0.03 -0.14 -0.04 7.32 6.28 2d81A1 PRO 158 HA -0.17 0.05 0.69 -0.51 4.44 4.49 2d81A1 PRO 158 HB2 -0.21 0.09 0.03 -0.04 2.28 2.15 2d81A1 PRO 158 HB3 -0.46 0.03 0.06 -0.04 2.02 1.61 2d81A1 PRO 158 HG2 -1.08 -0.10 0.20 -0.04 2.03 1.01 2d81A1 PRO 158 HG3 -2.74 0.03 0.05 -0.04 2.03 -0.66 2d81A1 PRO 158 HD2 -1.91 0.02 0.25 -0.04 3.68 2.00 2d81A1 PRO 158 HD3 -1.34 0.30 0.29 -0.04 3.65 2.85 2d81A1 THR 159 H -0.13 0.44 0.50 -0.55 8.28 8.54 2d81A1 THR 159 HA -0.11 0.02 0.99 -0.75 4.39 4.53 2d81A1 THR 159 HB -0.36 -0.11 0.20 -0.04 4.32 4.01 2d81A1 THR 159 HG23 -0.18 0.14 -0.03 -0.04 1.22 1.11 2d81A1 ASP 160 H 0.10 0.19 0.05 -0.55 8.40 8.19 2d81A1 ASP 160 HA 0.02 0.03 0.87 -0.75 4.63 4.80 2d81A1 ASP 160 HB2 0.07 0.09 0.04 -0.04 2.71 2.87 2d81A1 ASP 160 HB3 0.04 -0.11 -0.41 -0.04 2.70 2.18 2d81A1 PHE 161 H -0.31 0.19 0.01 -0.55 8.34 7.68 2d81A1 PHE 161 HA -0.02 0.22 0.64 -0.75 4.62 4.71 2d81A1 PHE 161 HB2 -0.04 0.02 0.03 -0.04 3.15 3.13 2d81A1 PHE 161 HB3 -0.04 0.09 -0.14 -0.04 3.06 2.94 2d81A1 PHE 161 HD2 -0.04 -0.08 -0.25 -0.04 7.28 6.87 2d81A1 PHE 161 HE2 -0.07 -0.02 -0.11 -0.04 7.38 7.14 2d81A1 PHE 161 HZ -0.11 -0.08 -0.38 -0.04 7.32 6.71 2d81A1 ASN 162 H 0.15 0.21 0.04 -0.55 8.53 8.38 2d81A1 ASN 162 HA -0.06 0.11 0.56 -0.75 4.76 4.61 2d81A1 ASN 162 HB2 0.05 0.00 0.18 -0.04 2.88 3.07 2d81A1 ASN 162 HB3 0.01 0.06 0.10 -0.04 2.79 2.91 2d81A1 ASN 162 HD21 0.02 0.02 -0.02 -0.04 7.03 7.01 2d81A1 ASN 162 HD22 0.02 0.02 0.02 -0.04 7.74 7.76 2d81A1 GLY 163 H -0.27 0.31 -0.07 -0.55 8.43 7.86 2d81A1 GLY 163 HA2 0.14 0.02 0.36 -0.51 4.01 4.03 2d81A1 GLY 163 HA3 -0.07 0.08 0.24 -0.51 4.01 3.74 2d81A1 ALA 164 H 0.03 0.09 0.12 -0.55 8.40 8.09 2d81A1 ALA 164 HA -0.01 0.04 0.36 -0.75 4.34 3.98 2d81A1 ALA 164 HB3 -0.01 0.01 0.10 -0.04 1.41 1.47 2d81A1 GLY 165 H -0.02 0.13 0.21 -0.55 8.43 8.20 2d81A1 GLY 165 HA2 -0.03 0.00 0.34 -0.51 4.01 3.82 2d81A1 GLY 165 HA3 -0.03 0.06 0.40 -0.51 4.01 3.93 2d81A1 ASP 166 H -0.04 0.41 -0.26 -0.55 8.40 7.97 2d81A1 ASP 166 HA -0.05 0.01 0.44 -0.75 4.63 4.27 2d81A1 ASP 166 HB2 -0.06 -0.05 0.07 -0.04 2.71 2.62 2d81A1 ASP 166 HB3 -0.07 0.03 0.09 -0.04 2.70 2.71 2d81A1 ASN 167 H -0.05 0.09 0.27 -0.55 8.53 8.29 2d81A1 ASN 167 HA -0.04 0.12 0.81 -0.75 4.76 4.90 2d81A1 ASN 167 HB2 -0.06 0.02 0.13 -0.04 2.88 2.94 2d81A1 ASN 167 HB3 -0.10 0.21 0.01 -0.04 2.79 2.87 2d81A1 ASN 167 HD21 0.03 -0.22 -0.12 -0.04 7.03 6.68 2d81A1 ASN 167 HD22 -0.01 0.58 0.04 -0.04 7.74 8.32 2d81A1 SER 168 H -0.01 0.12 0.14 -0.55 8.46 8.16 2d81A1 SER 168 HA 0.00 0.08 0.46 -0.75 4.49 4.27 2d81A1 SER 168 HB2 0.00 0.10 0.11 -0.04 3.95 4.13 2d81A1 SER 168 HB3 0.01 0.02 0.11 -0.04 3.93 4.03 2d81A1 CYS 169 H 0.02 0.23 0.11 -0.55 8.50 8.32 2d81A1 CYS 169 HA 0.06 0.11 0.29 -0.75 4.58 4.29 2d81A1 CYS 169 HB2 0.04 0.03 -0.27 -0.04 2.97 2.73 2d81A1 CYS 169 HB3 0.05 0.08 -0.03 -0.04 2.97 3.03 2d81A1 SER 170 H 0.04 -0.03 -0.54 -0.55 8.46 7.38 2d81A1 SER 170 HA 0.06 0.27 0.88 -0.75 4.49 4.94 2d81A1 SER 170 HB2 0.04 0.04 0.12 -0.04 3.95 4.10 2d81A1 SER 170 HB3 0.04 0.02 -0.04 -0.04 3.93 3.91 2d81A1 LEU 171 H 0.04 0.45 -0.35 -0.55 8.37 7.97 2d81A1 LEU 171 HA 0.06 0.15 0.75 -0.75 4.35 4.55 2d81A1 LEU 171 HB2 0.03 0.02 -0.13 -0.04 1.64 1.51 2d81A1 LEU 171 HB3 0.01 -0.07 0.08 -0.04 1.64 1.63 2d81A1 LEU 171 HG 0.02 0.02 -0.38 -0.04 1.64 1.26 2d81A1 LEU 171 HD13 0.04 -0.00 0.01 -0.04 0.93 0.94 2d81A1 LEU 171 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.81 2d81A1 SER 172 H 0.11 0.15 0.02 -0.55 8.46 8.19 2d81A1 SER 172 HA 0.16 0.16 0.52 -0.75 4.49 4.57 2d81A1 SER 172 HB2 0.23 -0.18 0.10 -0.04 3.95 4.06 2d81A1 SER 172 HB3 0.22 -0.01 0.22 -0.04 3.93 4.32 2d81A1 THR 173 H -0.22 0.39 0.31 -0.55 8.28 8.20 2d81A1 THR 173 HA -0.25 0.06 0.54 -0.75 4.39 3.99 2d81A1 THR 173 HB -0.03 0.06 -0.25 -0.04 4.32 4.05 2d81A1 THR 173 HG23 -0.10 0.08 -0.15 -0.04 1.22 1.02 2d81A1 SER 174 H -0.30 0.12 0.14 -0.55 8.46 7.88 2d81A1 SER 174 HA -0.43 -0.00 0.32 -0.75 4.49 3.62 2d81A1 SER 174 HB2 0.04 -0.01 0.15 -0.04 3.95 4.08 2d81A1 SER 174 HB3 -0.06 0.01 0.10 -0.04 3.93 3.94 2d81A1 PRO 175 HA 0.06 0.09 0.34 -0.51 4.44 4.42 2d81A1 PRO 175 HB2 0.06 -0.03 0.07 -0.04 2.28 2.33 2d81A1 PRO 175 HB3 0.00 0.07 0.09 -0.04 2.02 2.14 2d81A1 PRO 175 HG2 -0.01 -0.16 0.00 -0.04 2.03 1.82 2d81A1 PRO 175 HG3 -0.03 0.11 -0.08 -0.04 2.03 1.99 2d81A1 PRO 175 HD2 -0.07 -0.02 0.43 -0.04 3.68 3.98 2d81A1 PRO 175 HD3 -0.05 0.25 0.26 -0.04 3.65 4.07 2d81A1 TYR 176 H -0.30 0.59 0.18 -0.55 8.29 8.20 2d81A1 TYR 176 HA 0.09 0.10 0.35 -0.75 4.56 4.35 2d81A1 TYR 176 HB2 0.15 0.18 0.08 -0.04 3.06 3.43 2d81A1 TYR 176 HB3 0.13 -0.11 0.17 -0.04 2.98 3.13 2d81A1 TYR 176 HD2 0.14 0.17 -0.23 -0.04 7.15 7.19 2d81A1 TYR 176 HE2 0.13 0.04 -0.22 -0.04 6.85 6.76 2d81A1 ILE 177 H 0.03 0.20 -0.12 -0.55 8.25 7.81 2d81A1 ILE 177 HA 0.10 0.08 0.75 -0.75 4.18 4.35 2d81A1 ILE 177 HB -0.04 -0.01 -0.04 -0.04 1.89 1.76 2d81A1 ILE 177 HG12 0.01 -0.02 -0.06 -0.04 1.49 1.37 2d81A1 ILE 177 HG13 0.14 0.14 -0.67 -0.04 1.21 0.78 2d81A1 ILE 177 HG23 -0.17 -0.02 -0.19 -0.04 0.93 0.51 2d81A1 ILE 177 HD13 -0.03 -0.02 -0.20 -0.04 0.88 0.59 2d81A1 SER 178 H -0.03 0.63 0.26 -0.55 8.46 8.77 2d81A1 SER 178 HA -0.06 0.29 0.96 -0.75 4.49 4.92 2d81A1 SER 178 HB2 0.02 -0.06 -0.23 -0.04 3.95 3.63 2d81A1 SER 178 HB3 0.00 -0.07 -0.23 -0.04 3.93 3.59 2d81A1 ASN 179 H -0.07 0.23 0.09 -0.55 8.53 8.24 2d81A1 ASN 179 HA -0.12 0.09 0.74 -0.75 4.76 4.71 2d81A1 ASN 179 HB2 -0.08 0.11 -0.14 -0.04 2.88 2.73 2d81A1 ASN 179 HB3 -0.03 0.00 0.13 -0.04 2.79 2.86 2d81A1 ASN 179 HD21 0.03 0.11 -0.23 -0.04 7.03 6.89 2d81A1 ASN 179 HD22 0.00 -0.01 -0.27 -0.04 7.74 7.43 2d81A1 CYS 180 H -0.02 0.47 0.15 -0.55 8.50 8.55 2d81A1 CYS 180 HA 0.06 0.15 0.72 -0.75 4.58 4.75 2d81A1 CYS 180 HB2 0.07 0.03 0.10 -0.04 2.97 3.13 2d81A1 CYS 180 HB3 0.15 0.02 0.12 -0.04 2.97 3.22 2d81A1 ASN 181 H 0.03 0.04 -0.32 -0.55 8.53 7.74 2d81A1 ASN 181 HA 0.06 -0.01 0.27 -0.75 4.76 4.34 2d81A1 ASN 181 HB2 0.06 -0.02 -0.12 -0.04 2.88 2.76 2d81A1 ASN 181 HB3 0.08 0.19 0.02 -0.04 2.79 3.04 2d81A1 ASN 181 HD21 0.06 -0.01 0.05 -0.04 7.03 7.09 2d81A1 ASN 181 HD22 0.07 0.03 0.06 -0.04 7.74 7.86 2d81A1 TYR 182 H 0.09 0.35 -0.46 -0.55 8.29 7.73 2d81A1 TYR 182 HA 0.03 0.11 0.45 -0.75 4.56 4.40 2d81A1 TYR 182 HB2 0.07 0.19 -0.22 -0.04 3.06 3.07 2d81A1 TYR 182 HB3 -0.01 -0.08 -0.15 -0.04 2.98 2.70 2d81A1 TYR 182 HD2 -0.15 0.00 -0.11 -0.04 7.15 6.85 2d81A1 TYR 182 HE2 -0.09 0.01 -0.12 -0.04 6.85 6.61 2d81A1 ASP 183 H -0.27 0.26 -0.09 -0.55 8.40 7.75 2d81A1 ASP 183 HA -0.11 -0.01 0.52 -0.75 4.63 4.26 2d81A1 ASP 183 HB2 0.04 0.05 0.04 -0.04 2.71 2.80 2d81A1 ASP 183 HB3 -0.11 0.08 0.14 -0.04 2.70 2.78 2d81A1 GLY 184 H -0.35 0.67 0.20 -0.55 8.43 8.40 2d81A1 GLY 184 HA2 -0.43 0.04 0.27 -0.51 4.01 3.38 2d81A1 GLY 184 HA3 -0.44 0.17 0.33 -0.51 4.01 3.56 2d81A1 ALA 185 H -0.18 0.23 -0.01 -0.55 8.40 7.90 2d81A1 ALA 185 HA -0.35 0.07 0.30 -0.75 4.34 3.61 2d81A1 ALA 185 HB3 -0.45 0.03 -0.16 -0.04 1.41 0.78 2d81A1 GLY 186 H -0.21 0.03 -0.36 -0.55 8.43 7.35 2d81A1 GLY 186 HA2 -1.68 0.08 0.31 -0.51 4.01 2.21 2d81A1 GLY 186 HA3 -0.82 0.04 0.19 -0.51 4.01 2.91 2d81A1 ALA 187 H -0.43 0.43 -0.23 -0.55 8.40 7.62 2d81A1 ALA 187 HA -0.26 0.06 0.35 -0.75 4.34 3.73 2d81A1 ALA 187 HB3 -0.21 0.01 0.02 -0.04 1.41 1.19 2d81A1 ALA 188 H -0.52 0.55 -0.20 -0.55 8.40 7.68 2d81A1 ALA 188 HA -1.07 0.04 0.33 -0.75 4.34 2.88 2d81A1 ALA 188 HB3 -0.25 -0.00 -0.01 -0.04 1.41 1.11 2d81A1 LEU 189 H -0.34 0.52 -0.15 -0.55 8.37 7.86 2d81A1 LEU 189 HA -0.03 0.05 0.29 -0.75 4.35 3.91 2d81A1 LEU 189 HB2 -0.42 0.01 0.03 -0.04 1.64 1.22 2d81A1 LEU 189 HB3 -0.11 0.04 -0.12 -0.04 1.64 1.41 2d81A1 LEU 189 HG -0.15 0.06 -0.02 -0.04 1.64 1.49 2d81A1 LEU 189 HD13 0.07 -0.04 -0.12 -0.04 0.93 0.79 2d81A1 LEU 189 HD23 -0.35 0.00 -0.15 -0.04 0.89 0.35 2d81A1 LYS 190 H -0.40 0.57 -0.18 -0.55 8.42 7.86 2d81A1 LYS 190 HA -0.12 0.20 0.39 -0.75 4.32 4.03 2d81A1 LYS 190 HB2 -0.26 0.04 0.07 -0.04 1.87 1.68 2d81A1 LYS 190 HB3 -0.11 -0.02 -0.06 -0.04 1.79 1.57 2d81A1 LYS 190 HG2 -0.28 0.04 -0.06 -0.04 1.46 1.12 2d81A1 LYS 190 HG3 -0.93 -0.01 -0.01 -0.04 1.46 0.47 2d81A1 LYS 190 HD2 -0.11 0.00 -0.06 -0.04 1.69 1.47 2d81A1 LYS 190 HD3 -0.29 -0.06 -0.08 -0.04 1.68 1.21 2d81A1 LYS 190 HE2 -0.78 -0.12 -0.24 -0.04 2.99 1.81 2d81A1 LYS 190 HE3 -0.27 0.06 -0.17 -0.04 2.99 2.57 2d81A1 TRP 191 H 0.04 0.42 -0.32 -0.55 7.97 7.56 2d81A1 TRP 191 HA -0.05 0.03 0.39 -0.75 4.62 4.24 2d81A1 TRP 191 HB2 -0.01 -0.02 0.05 -0.04 3.23 3.21 2d81A1 TRP 191 HB3 -0.07 0.02 0.04 -0.04 3.23 3.18 2d81A1 TRP 191 HD1 0.01 -0.04 -0.53 -0.04 7.22 6.62 2d81A1 TRP 191 HE1 -0.03 0.31 -0.15 -0.04 10.20 10.28 2d81A1 TRP 191 HE3 0.01 -0.04 -0.06 -0.04 7.59 7.46 2d81A1 TRP 191 HZ2 -0.01 -0.03 -0.57 -0.04 7.44 6.79 2d81A1 TRP 191 HZ3 0.01 -0.07 -0.04 -0.04 7.13 6.99 2d81A1 TRP 191 HH2 0.00 0.07 -0.02 -0.04 7.19 7.19 2d81A1 ILE 192 H 0.02 0.44 -0.20 -0.55 8.25 7.96 2d81A1 ILE 192 HA -0.19 0.06 0.27 -0.75 4.18 3.57 2d81A1 ILE 192 HB -0.07 -0.01 0.01 -0.04 1.89 1.78 2d81A1 ILE 192 HG12 0.06 0.09 -0.21 -0.04 1.49 1.39 2d81A1 ILE 192 HG13 0.11 0.10 -0.07 -0.04 1.21 1.32 2d81A1 ILE 192 HG23 -0.46 -0.00 -0.32 -0.04 0.93 0.11 2d81A1 ILE 192 HD13 0.18 -0.07 -0.32 -0.04 0.88 0.64 2d81A1 TYR 193 H 0.03 0.53 -0.19 -0.55 8.29 8.11 2d81A1 TYR 193 HA -0.07 0.16 0.66 -0.75 4.56 4.55 2d81A1 TYR 193 HB2 -0.07 0.11 -0.05 -0.04 3.06 3.02 2d81A1 TYR 193 HB3 -0.04 -0.02 0.02 -0.04 2.98 2.89 2d81A1 TYR 193 HD2 -0.04 0.06 -0.01 -0.04 7.15 7.12 2d81A1 TYR 193 HE2 0.03 -0.03 -0.07 -0.04 6.85 6.74 2d81A1 GLY 194 H -0.13 0.31 -0.38 -0.55 8.43 7.68 2d81A1 GLY 194 HA2 -0.17 0.01 0.28 -0.51 4.01 3.61 2d81A1 GLY 194 HA3 -0.09 -0.01 0.65 -0.51 4.01 4.05 2d81A1 SER 195 H -0.03 0.06 0.14 -0.55 8.46 8.09 2d81A1 SER 195 HA 0.01 -0.03 0.44 -0.75 4.49 4.15 2d81A1 SER 195 HB2 0.03 -0.02 -0.01 -0.04 3.95 3.90 2d81A1 SER 195 HB3 0.01 -0.04 0.10 -0.04 3.93 3.96 2d81A1 LEU 196 H 0.07 0.18 0.18 -0.55 8.37 8.25 2d81A1 LEU 196 HA 0.07 0.13 0.34 -0.75 4.35 4.14 2d81A1 LEU 196 HB2 0.12 -0.10 -0.07 -0.04 1.64 1.55 2d81A1 LEU 196 HB3 0.26 0.05 -0.05 -0.04 1.64 1.86 2d81A1 LEU 196 HG 0.00 0.21 -0.53 -0.04 1.64 1.29 2d81A1 LEU 196 HD13 -0.09 -0.03 -0.32 -0.04 0.93 0.45 2d81A1 LEU 196 HD23 0.00 0.04 -0.01 -0.04 0.89 0.88 2d81A1 ASN 197 H 0.10 0.17 0.03 -0.55 8.53 8.28 2d81A1 ASN 197 HA 0.07 0.02 0.60 -0.75 4.76 4.70 2d81A1 ASN 197 HB2 0.04 0.16 0.02 -0.04 2.88 3.06 2d81A1 ASN 197 HB3 0.01 -0.05 0.09 -0.04 2.79 2.80 2d81A1 ASN 197 HD21 0.02 -0.06 0.04 -0.04 7.03 6.99 2d81A1 ASN 197 HD22 0.02 0.49 0.21 -0.04 7.74 8.42 2d81A1 ALA 198 H 0.01 0.05 0.13 -0.55 8.40 8.04 2d81A1 ALA 198 HA -0.09 -0.01 0.31 -0.75 4.34 3.80 2d81A1 ALA 198 HB3 -0.09 -0.00 0.08 -0.04 1.41 1.36 2d81A1 ARG 199 H -1.11 -0.00 0.09 -0.55 8.46 6.89 2d81A1 ARG 199 HA -0.65 0.19 0.38 -0.75 4.34 3.50 2d81A1 ARG 199 HB2 -1.10 -0.05 -0.35 -0.04 1.90 0.36 2d81A1 ARG 199 HB3 -3.30 -0.01 -0.06 -0.04 1.80 -1.61 2d81A1 ARG 199 HG2 -0.83 -0.03 -0.02 -0.04 1.67 0.75 2d81A1 ARG 199 HG3 -0.56 -0.01 -0.43 -0.04 1.67 0.63 2d81A1 ARG 199 HD2 -0.52 0.00 -0.16 -0.04 3.22 2.50 2d81A1 ARG 199 HD3 -0.63 -0.03 -0.09 -0.04 3.22 2.43 2d81A1 ASN 200 H -0.32 0.66 0.24 -0.55 8.53 8.56 2d81A1 ASN 200 HA -0.19 0.08 0.70 -0.75 4.76 4.60 2d81A1 ASN 200 HB2 -0.12 0.05 0.05 -0.04 2.88 2.83 2d81A1 ASN 200 HB3 -0.15 -0.01 0.19 -0.04 2.79 2.78 2d81A1 ASN 200 HD21 -0.05 0.50 -0.23 -0.04 7.03 7.21 2d81A1 ASN 200 HD22 -0.04 -0.15 -0.04 -0.04 7.74 7.46 2d81A1 THR 201 H -0.18 0.20 0.08 -0.55 8.28 7.84 2d81A1 THR 201 HA -0.25 0.14 0.61 -0.75 4.39 4.14 2d81A1 THR 201 HB -0.16 -0.01 0.12 -0.04 4.32 4.23 2d81A1 THR 201 HG23 -0.21 0.03 -0.13 -0.04 1.22 0.87 2d81A1 GLY 202 H -0.13 0.01 -0.38 -0.55 8.43 7.38 2d81A1 GLY 202 HA2 -0.10 0.23 0.83 -0.51 4.01 4.46 2d81A1 GLY 202 HA3 -0.08 -0.02 0.29 -0.51 4.01 3.69 2d81A1 THR 203 H -0.05 0.11 0.08 -0.55 8.28 7.86 2d81A1 THR 203 HA -0.05 0.03 0.41 -0.75 4.39 4.03 2d81A1 THR 203 HB -0.02 -0.02 0.10 -0.04 4.32 4.33 2d81A1 THR 203 HG23 -0.01 0.06 -0.10 -0.04 1.22 1.14 2d81A1 LEU 204 H -0.03 0.09 0.17 -0.55 8.37 8.05 2d81A1 LEU 204 HA -0.01 0.05 0.44 -0.75 4.35 4.09 2d81A1 LEU 204 HB2 0.04 0.06 0.05 -0.04 1.64 1.75 2d81A1 LEU 204 HB3 0.14 -0.12 -0.00 -0.04 1.64 1.61 2d81A1 LEU 204 HG -0.12 0.07 0.04 -0.04 1.64 1.59 2d81A1 LEU 204 HD13 -0.36 -0.01 -0.08 -0.04 0.93 0.43 2d81A1 LEU 204 HD23 -0.15 0.01 -0.12 -0.04 0.89 0.58 2d81A1 SER 205 H 0.09 0.09 0.20 -0.55 8.46 8.29 2d81A1 SER 205 HA 0.03 0.17 0.44 -0.75 4.49 4.38 2d81A1 SER 205 HB2 0.02 0.03 0.17 -0.04 3.95 4.13 2d81A1 SER 205 HB3 0.02 0.08 0.17 -0.04 3.93 4.15 2d81A1 GLY 206 H 0.23 -0.05 -0.22 -0.55 8.43 7.84 2d81A1 GLY 206 HA2 -0.02 0.22 0.64 -0.51 4.01 4.34 2d81A1 GLY 206 HA3 -0.18 0.12 0.32 -0.51 4.01 3.76 2d81A1 SER 207 H -0.18 0.50 0.23 -0.55 8.46 8.46 2d81A1 SER 207 HA 0.12 0.15 0.89 -0.75 4.49 4.90 2d81A1 SER 207 HB2 0.02 0.02 -0.02 -0.04 3.95 3.92 2d81A1 SER 207 HB3 0.06 0.06 -0.02 -0.04 3.93 3.99 2d81A1 VAL 208 H 0.15 0.16 0.14 -0.55 8.24 8.14 2d81A1 VAL 208 HA 0.23 0.24 1.01 -0.75 4.13 4.85 2d81A1 VAL 208 HB 0.14 -0.02 0.15 -0.04 2.12 2.34 2d81A1 VAL 208 HG13 0.21 -0.00 -0.18 -0.04 0.97 0.96 2d81A1 VAL 208 HG23 0.20 -0.02 -0.06 -0.04 0.95 1.03 2d81A1 LEU 209 H 0.16 0.71 0.34 -0.55 8.37 9.03 2d81A1 LEU 209 HA 0.11 0.11 0.78 -0.75 4.35 4.61 2d81A1 LEU 209 HB2 0.15 -0.02 0.05 -0.04 1.64 1.78 2d81A1 LEU 209 HB3 0.13 0.11 0.04 -0.04 1.64 1.88 2d81A1 LEU 209 HG 0.07 -0.01 -0.09 -0.04 1.64 1.56 2d81A1 LEU 209 HD13 0.18 0.02 -0.05 -0.04 0.93 1.03 2d81A1 LEU 209 HD23 0.08 0.01 -0.09 -0.04 0.89 0.84 2d81A1 SER 210 H 0.05 0.17 0.20 -0.55 8.46 8.34 2d81A1 SER 210 HA -0.37 0.32 1.07 -0.75 4.49 4.76 2d81A1 SER 210 HB2 -0.50 0.02 0.07 -0.04 3.95 3.49 2d81A1 SER 210 HB3 -0.19 -0.06 -0.00 -0.04 3.93 3.63 2d81A1 PHE 211 H -0.58 0.56 0.28 -0.55 8.34 8.05 2d81A1 PHE 211 HA -0.05 0.30 0.56 -0.75 4.62 4.67 2d81A1 PHE 211 HB2 -0.01 0.00 -0.21 -0.04 3.15 2.89 2d81A1 PHE 211 HB3 -0.03 0.05 -0.43 -0.04 3.06 2.61 2d81A1 PHE 211 HD2 -0.02 0.11 -0.47 -0.04 7.28 6.86 2d81A1 PHE 211 HE2 -0.02 0.07 -0.28 -0.04 7.38 7.11 2d81A1 PHE 211 HZ -0.02 -0.02 -0.12 -0.04 7.32 7.12 2d81A1 ALA 212 H 0.17 0.69 0.27 -0.55 8.40 8.98 2d81A1 ALA 212 HA -0.08 0.16 0.73 -0.75 4.34 4.40 2d81A1 ALA 212 HB3 0.06 -0.01 0.10 -0.04 1.41 1.52 2d81A1 GLN 213 H -0.11 0.45 0.13 -0.55 8.47 8.39 2d81A1 GLN 213 HA 0.30 0.11 0.58 -0.75 4.36 4.59 2d81A1 GLN 213 HB2 -0.02 0.18 -0.04 -0.04 2.15 2.24 2d81A1 GLN 213 HB3 0.10 0.08 0.00 -0.04 2.02 2.15 2d81A1 GLN 213 HG2 0.02 0.03 -0.10 -0.04 2.40 2.31 2d81A1 GLN 213 HG3 -0.34 -0.12 -0.30 -0.04 2.39 1.58 2d81A1 GLN 213 HE21 0.07 0.21 0.20 -0.04 6.97 7.42 2d81A1 GLN 213 HE22 -0.02 0.46 -0.11 -0.04 7.69 7.99 2d81A1 SER 214 H 0.20 0.45 -0.32 -0.55 8.46 8.25 2d81A1 SER 214 HA 0.02 0.18 0.76 -0.75 4.49 4.71 2d81A1 SER 214 HB2 -0.00 -0.06 0.03 -0.04 3.95 3.87 2d81A1 SER 214 HB3 0.02 0.04 -0.12 -0.04 3.93 3.83 2d81A1 GLY 215 H -0.02 0.13 0.09 -0.55 8.43 8.08 2d81A1 GLY 215 HA2 -0.05 0.05 0.33 -0.51 4.01 3.84 2d81A1 GLY 215 HA3 -0.12 0.02 0.41 -0.51 4.01 3.82 2d81A1 SER 216 H -0.22 0.15 0.22 -0.55 8.46 8.06 2d81A1 SER 216 HA -0.02 0.10 0.37 -0.75 4.49 4.18 2d81A1 SER 216 HB2 -0.01 0.04 0.12 -0.04 3.95 4.06 2d81A1 SER 216 HB3 -0.09 -0.05 0.12 -0.04 3.93 3.88 2d81A1 TYR 217 H -0.09 0.46 -0.36 -0.55 8.29 7.75 2d81A1 TYR 217 HA 0.06 0.20 0.67 -0.75 4.56 4.74 2d81A1 TYR 217 HB2 0.11 0.02 0.07 -0.04 3.06 3.22 2d81A1 TYR 217 HB3 0.21 -0.06 0.11 -0.04 2.98 3.20 2d81A1 TYR 217 HD2 0.07 0.11 -0.15 -0.04 7.15 7.15 2d81A1 TYR 217 HE2 -0.01 0.01 -0.04 -0.04 6.85 6.76 2d81A1 GLY 218 H 0.08 0.41 -0.64 -0.55 8.43 7.74 2d81A1 GLY 218 HA2 0.09 0.16 0.72 -0.51 4.01 4.48 2d81A1 GLY 218 HA3 0.05 0.12 -0.04 -0.51 4.01 3.62 2d81A1 ALA 219 H -0.01 0.37 0.15 -0.55 8.40 8.36 2d81A1 ALA 219 HA -0.03 0.07 0.45 -0.75 4.34 4.07 2d81A1 ALA 219 HB3 -0.01 0.04 -0.21 -0.04 1.41 1.19 2d81A1 ASN 220 H -0.14 0.12 0.12 -0.55 8.53 8.09 2d81A1 ASN 220 HA -0.21 0.09 0.55 -0.75 4.76 4.44 2d81A1 ASN 220 HB2 -0.11 0.04 0.16 -0.04 2.88 2.92 2d81A1 ASN 220 HB3 -0.47 -0.03 0.04 -0.04 2.79 2.30 2d81A1 ASN 220 HD21 0.27 0.00 -0.02 -0.04 7.03 7.23 2d81A1 ASN 220 HD22 0.31 -0.01 -0.08 -0.04 7.74 7.92 2d81A1 GLY 221 H -0.33 0.16 0.17 -0.55 8.43 7.89 2d81A1 GLY 221 HA2 -0.34 0.04 0.34 -0.51 4.01 3.55 2d81A1 GLY 221 HA3 -0.76 0.04 0.57 -0.51 4.01 3.35 2d81A1 MET 222 H -0.22 0.41 -0.26 -0.55 8.47 7.84 2d81A1 MET 222 HA -0.20 0.02 1.07 -0.75 4.52 4.65 2d81A1 MET 222 HB2 -0.04 0.03 0.12 -0.04 2.15 2.22 2d81A1 MET 222 HB3 0.03 0.15 0.10 -0.04 2.03 2.27 2d81A1 MET 222 HG2 0.10 -0.03 -0.12 -0.04 2.63 2.54 2d81A1 MET 222 HG3 -0.02 -0.07 -0.37 -0.04 2.56 2.06 2d81A1 MET 222 HE3 0.33 0.01 -0.07 -0.04 2.10 2.33 2d81A1 ASP 223 H -0.07 0.51 0.07 -0.55 8.40 8.35 2d81A1 ASP 223 HA -0.07 0.02 0.31 -0.75 4.63 4.13 2d81A1 ASP 223 HB2 -0.05 0.19 -0.05 -0.04 2.71 2.76 2d81A1 ASP 223 HB3 -0.03 0.13 0.09 -0.04 2.70 2.84 2d81A1 THR 224 H -0.05 0.08 0.18 -0.55 8.28 7.93 2d81A1 THR 224 HA -0.04 0.19 0.46 -0.75 4.39 4.25 2d81A1 THR 224 HB -0.05 0.02 0.07 -0.04 4.32 4.32 2d81A1 THR 224 HG23 -0.03 -0.00 0.06 -0.04 1.22 1.21 2d81A1 THR 225 H -0.12 0.06 -0.19 -0.55 8.28 7.48 2d81A1 THR 225 HA -0.33 0.30 1.02 -0.75 4.39 4.64 2d81A1 THR 225 HB -0.24 -0.11 0.04 -0.04 4.32 3.97 2d81A1 THR 225 HG23 -0.61 0.05 -0.07 -0.04 1.22 0.54 2d81A1 GLY 226 H -1.02 0.75 0.35 -0.55 8.43 7.96 2d81A1 GLY 226 HA2 -0.24 0.13 0.97 -0.51 4.01 4.36 2d81A1 GLY 226 HA3 -0.82 0.03 0.37 -0.51 4.01 3.08 2d81A1 TYR 227 H 0.22 0.52 0.28 -0.55 8.29 8.76 2d81A1 TYR 227 HA 0.12 0.38 1.10 -0.75 4.56 5.39 2d81A1 TYR 227 HB2 0.12 -0.05 0.08 -0.04 3.06 3.17 2d81A1 TYR 227 HB3 0.10 -0.00 0.07 -0.04 2.98 3.11 2d81A1 TYR 227 HD2 -0.05 0.06 -0.17 -0.04 7.15 6.96 2d81A1 TYR 227 HE2 -0.35 -0.02 -0.11 -0.04 6.85 6.33 2d81A1 LEU 228 H 0.33 0.58 0.32 -0.55 8.37 9.06 2d81A1 LEU 228 HA 0.37 0.14 0.73 -0.75 4.35 4.83 2d81A1 LEU 228 HB2 0.03 0.09 -0.05 -0.04 1.64 1.67 2d81A1 LEU 228 HB3 0.16 0.01 -0.04 -0.04 1.64 1.73 2d81A1 LEU 228 HG 0.07 -0.10 -0.08 -0.04 1.64 1.49 2d81A1 LEU 228 HD13 -0.09 0.03 -0.17 -0.04 0.93 0.65 2d81A1 LEU 228 HD23 0.21 0.02 -0.26 -0.04 0.89 0.83 2d81A1 TYR 229 H 0.36 0.59 0.34 -0.55 8.29 9.03 2d81A1 TYR 229 HA 0.11 0.21 1.05 -0.75 4.56 5.18 2d81A1 TYR 229 HB2 0.25 -0.03 0.07 -0.04 3.06 3.31 2d81A1 TYR 229 HB3 0.19 -0.06 0.20 -0.04 2.98 3.27 2d81A1 TYR 229 HD2 0.07 0.01 -0.22 -0.04 7.15 6.96 2d81A1 TYR 229 HE2 0.02 0.04 -0.32 -0.04 6.85 6.55 2d81A1 VAL 230 H -0.51 0.68 0.28 -0.55 8.24 8.14 2d81A1 VAL 230 HA -0.39 0.23 0.96 -0.75 4.13 4.17 2d81A1 VAL 230 HB -0.19 -0.05 0.13 -0.04 2.12 1.97 2d81A1 VAL 230 HG13 -0.22 0.05 -0.25 -0.04 0.97 0.52 2d81A1 VAL 230 HG23 -0.35 0.02 -0.24 -0.04 0.95 0.33 2d81A1 PRO 231 HA -0.18 -0.06 0.42 -0.51 4.44 4.11 2d81A1 PRO 231 HB2 -0.05 -0.11 -0.03 -0.04 2.28 2.05 2d81A1 PRO 231 HB3 0.03 0.11 0.15 -0.04 2.02 2.26 2d81A1 PRO 231 HG2 0.01 0.17 -0.07 -0.04 2.03 2.10 2d81A1 PRO 231 HG3 0.16 -0.07 -0.18 -0.04 2.03 1.90 2d81A1 PRO 231 HD2 -0.18 0.07 -0.02 -0.04 3.68 3.51 2d81A1 PRO 231 HD3 -0.26 0.29 0.12 -0.04 3.65 3.76 2d81A1 GLN 232 H -0.02 0.09 0.00 -0.55 8.47 8.00 2d81A1 GLN 232 HA -0.02 0.13 0.37 -0.75 4.36 4.09 2d81A1 GLN 232 HB2 0.00 0.25 0.07 -0.04 2.15 2.43 2d81A1 GLN 232 HB3 -0.00 -0.06 0.11 -0.04 2.02 2.03 2d81A1 GLN 232 HG2 0.00 0.02 0.02 -0.04 2.40 2.40 2d81A1 GLN 232 HG3 0.00 -0.02 -0.19 -0.04 2.39 2.14 2d81A1 GLN 232 HE21 0.01 0.02 0.04 -0.04 6.97 7.00 2d81A1 GLN 232 HE22 0.01 -0.05 0.03 -0.04 7.69 7.64 2d81A1 SER 233 H -0.01 0.08 -0.24 -0.55 8.46 7.74 2d81A1 SER 233 HA 0.00 0.07 0.28 -0.75 4.49 4.10 2d81A1 SER 233 HB2 0.00 0.06 0.02 -0.04 3.95 3.99 2d81A1 SER 233 HB3 0.00 0.01 0.06 -0.04 3.93 3.96 2d81A1 CYS 234 H -0.04 0.29 -0.53 -0.55 8.50 7.67 2d81A1 CYS 234 HA 0.02 0.21 0.60 -0.75 4.58 4.66 2d81A1 CYS 234 HB2 -0.14 0.05 -0.11 -0.04 2.97 2.73 2d81A1 CYS 234 HB3 -0.10 0.03 -0.02 -0.04 2.97 2.84 2d81A1 ALA 235 H 0.02 0.38 -0.33 -0.55 8.40 7.92 2d81A1 ALA 235 HA 0.19 0.09 0.25 -0.75 4.34 4.12 2d81A1 ALA 235 HB3 0.03 0.01 0.06 -0.04 1.41 1.48 2d81A1 SER 236 H 0.04 0.12 -0.12 -0.55 8.46 7.95 2d81A1 SER 236 HA 0.02 0.15 0.42 -0.75 4.49 4.32 2d81A1 SER 236 HB2 0.01 0.03 0.06 -0.04 3.95 4.02 2d81A1 SER 236 HB3 0.02 0.02 0.08 -0.04 3.93 4.00 2d81A1 GLY 237 H 0.06 0.12 -0.22 -0.55 8.43 7.85 2d81A1 GLY 237 HA2 0.07 0.08 0.32 -0.51 4.01 3.96 2d81A1 GLY 237 HA3 0.03 0.21 0.71 -0.51 4.01 4.45 2d81A1 ALA 238 H 0.02 -0.02 -0.21 -0.55 8.40 7.65 2d81A1 ALA 238 HA 0.00 0.12 0.45 -0.75 4.34 4.16 2d81A1 ALA 238 HB3 0.01 -0.01 0.04 -0.04 1.41 1.41 2d81A1 THR 239 H 0.03 0.05 -0.20 -0.55 8.28 7.61 2d81A1 THR 239 HA 0.03 0.15 0.89 -0.75 4.39 4.70 2d81A1 THR 239 HB 0.02 0.12 0.03 -0.04 4.32 4.45 2d81A1 THR 239 HG23 0.02 0.04 -0.13 -0.04 1.22 1.11 2d81A1 VAL 240 H 0.05 0.08 0.12 -0.55 8.24 7.95 2d81A1 VAL 240 HA 0.12 0.25 0.66 -0.75 4.13 4.40 2d81A1 VAL 240 HB 0.10 -0.05 0.14 -0.04 2.12 2.26 2d81A1 VAL 240 HG13 0.21 0.01 -0.11 -0.04 0.97 1.04 2d81A1 VAL 240 HG23 0.15 -0.01 0.01 -0.04 0.95 1.06 2d81A1 CYS 241 H 0.08 0.69 0.51 -0.55 8.50 9.23 2d81A1 CYS 241 HA 0.00 0.27 1.01 -0.75 4.58 5.11 2d81A1 CYS 241 HB2 0.01 -0.00 0.01 -0.04 2.97 2.95 2d81A1 CYS 241 HB3 -0.04 0.01 0.01 -0.04 2.97 2.92 2d81A1 SER 242 H -0.05 0.56 0.46 -0.55 8.46 8.89 2d81A1 SER 242 HA 0.00 0.15 0.93 -0.75 4.49 4.82 2d81A1 SER 242 HB2 0.03 0.16 0.21 -0.04 3.95 4.30 2d81A1 SER 242 HB3 -0.03 0.01 0.12 -0.04 3.93 3.99 2d81A1 LEU 243 H 0.09 0.51 0.15 -0.55 8.37 8.58 2d81A1 LEU 243 HA 0.00 0.23 0.98 -0.75 4.35 4.80 2d81A1 LEU 243 HB2 -0.03 0.03 -0.22 -0.04 1.64 1.38 2d81A1 LEU 243 HB3 -0.00 0.01 0.02 -0.04 1.64 1.62 2d81A1 LEU 243 HG -0.00 -0.04 -0.35 -0.04 1.64 1.20 2d81A1 LEU 243 HD13 -0.06 0.03 -0.13 -0.04 0.93 0.73 2d81A1 LEU 243 HD23 -0.07 -0.00 -0.09 -0.04 0.89 0.69 2d81A1 HIS 244 H 0.10 0.65 0.33 -0.55 8.41 8.94 2d81A1 HIS 244 HA 0.14 0.27 0.95 -0.75 4.63 5.24 2d81A1 HIS 244 HB2 0.17 0.06 -0.09 -0.04 3.26 3.36 2d81A1 HIS 244 HB3 0.03 -0.09 0.04 -0.04 3.20 3.15 2d81A1 HIS 244 HD2 -0.15 -0.12 -0.33 -0.04 6.97 6.32 2d81A1 HIS 244 HE1 0.21 0.05 -0.42 -0.04 7.75 7.54 2d81A1 VAL 245 H -0.28 0.69 0.39 -0.55 8.24 8.49 2d81A1 VAL 245 HA -0.20 0.17 1.03 -0.75 4.13 4.36 2d81A1 VAL 245 HB -0.13 -0.05 0.27 -0.04 2.12 2.17 2d81A1 VAL 245 HG13 -0.15 -0.01 -0.09 -0.04 0.97 0.68 2d81A1 VAL 245 HG23 0.07 0.03 -0.02 -0.04 0.95 0.98 2d81A1 ALA 246 H -0.36 0.71 0.34 -0.55 8.40 8.54 2d81A1 ALA 246 HA -0.16 0.23 1.02 -0.75 4.34 4.68 2d81A1 ALA 246 HB3 -0.62 -0.03 -0.06 -0.04 1.41 0.67 2d81A1 LEU 247 H 0.03 0.56 0.41 -0.55 8.37 8.82 2d81A1 LEU 247 HA -0.12 0.20 0.94 -0.75 4.35 4.61 2d81A1 LEU 247 HB2 -0.20 -0.03 0.22 -0.04 1.64 1.59 2d81A1 LEU 247 HB3 -0.70 -0.02 0.06 -0.04 1.64 0.93 2d81A1 LEU 247 HG -0.34 0.08 -0.17 -0.04 1.64 1.17 2d81A1 LEU 247 HD13 -0.56 -0.01 -0.14 -0.04 0.93 0.19 2d81A1 LEU 247 HD23 -0.88 0.02 -0.11 -0.04 0.89 -0.12 2d81A1 HIS 248 H -0.11 0.24 0.19 -0.55 8.41 8.20 2d81A1 HIS 248 HA -1.25 0.01 0.51 -0.75 4.63 3.15 2d81A1 HIS 248 HB2 -0.47 0.01 0.07 -0.04 3.26 2.83 2d81A1 HIS 248 HB3 -0.84 0.03 0.11 -0.04 3.20 2.45 2d81A1 HIS 248 HD2 0.19 0.25 0.19 -0.04 6.97 7.55 2d81A1 HIS 248 HE1 -0.45 0.21 -0.01 -0.04 7.75 7.46 2d81A1 GLY 249 H 0.13 0.14 0.15 -0.55 8.43 8.30 2d81A1 GLY 249 HA2 0.26 -0.02 0.90 -0.51 4.01 4.63 2d81A1 GLY 249 HA3 0.21 0.04 0.42 -0.51 4.01 4.16 2d81A1 CYS 250 H 0.17 -0.03 0.19 -0.55 8.50 8.28 2d81A1 CYS 250 HA 0.07 0.20 0.24 -0.75 4.58 4.33 2d81A1 CYS 250 HB2 0.06 0.04 0.01 -0.04 2.97 3.03 2d81A1 CYS 250 HB3 0.07 0.02 -0.05 -0.04 2.97 2.97 2d81A1 LEU 251 H 0.01 0.82 0.26 -0.55 8.37 8.91 2d81A1 LEU 251 HA 0.02 0.05 0.37 -0.75 4.35 4.04 2d81A1 LEU 251 HB2 0.08 0.19 -0.12 -0.04 1.64 1.75 2d81A1 LEU 251 HB3 0.20 -0.01 0.18 -0.04 1.64 1.98 2d81A1 LEU 251 HG 0.06 -0.13 -0.15 -0.04 1.64 1.38 2d81A1 LEU 251 HD13 0.17 0.00 -0.05 -0.04 0.93 1.01 2d81A1 LEU 251 HD23 0.07 0.02 0.06 -0.04 0.89 1.01 2d81A1 GLN 252 H 0.02 0.26 -0.41 -0.55 8.47 7.80 2d81A1 GLN 252 HA 0.03 0.24 0.90 -0.75 4.36 4.77 2d81A1 GLN 252 HB2 0.13 0.04 -0.02 -0.04 2.15 2.26 2d81A1 GLN 252 HB3 0.09 -0.10 0.16 -0.04 2.02 2.14 2d81A1 GLN 252 HG2 0.26 0.21 -0.05 -0.04 2.40 2.79 2d81A1 GLN 252 HG3 0.20 0.14 -0.37 -0.04 2.39 2.32 2d81A1 GLN 252 HE21 0.42 -0.04 0.05 -0.04 6.97 7.36 2d81A1 GLN 252 HE22 0.36 0.65 0.10 -0.04 7.69 8.75 2d81A1 SER 253 H -0.28 0.06 0.03 -0.55 8.46 7.73 2d81A1 SER 253 HA -1.06 0.13 0.60 -0.75 4.49 3.41 2d81A1 SER 253 HB2 -0.23 0.21 0.18 -0.04 3.95 4.07 2d81A1 SER 253 HB3 -0.35 0.10 0.06 -0.04 3.93 3.69 2d81A1 TYR 254 H 0.00 0.22 0.23 -0.55 8.29 8.20 2d81A1 TYR 254 HA -0.11 0.34 0.45 -0.75 4.56 4.49 2d81A1 TYR 254 HB2 -0.03 0.06 0.14 -0.04 3.06 3.20 2d81A1 TYR 254 HB3 0.01 0.00 0.09 -0.04 2.98 3.05 2d81A1 TYR 254 HD2 -0.18 0.03 -0.21 -0.04 7.15 6.75 2d81A1 TYR 254 HE2 -0.15 0.01 -0.10 -0.04 6.85 6.57 2d81A1 SER 255 H 0.02 0.10 -0.18 -0.55 8.46 7.85 2d81A1 SER 255 HA 0.02 0.09 0.41 -0.75 4.49 4.26 2d81A1 SER 255 HB2 -0.01 0.01 0.14 -0.04 3.95 4.05 2d81A1 SER 255 HB3 -0.06 -0.05 0.04 -0.04 3.93 3.81 2d81A1 SER 256 H -0.10 0.27 -0.52 -0.55 8.46 7.56 2d81A1 SER 256 HA -0.04 0.14 0.56 -0.75 4.49 4.40 2d81A1 SER 256 HB2 -0.07 0.03 -0.19 -0.04 3.95 3.68 2d81A1 SER 256 HB3 -0.00 0.09 -0.07 -0.04 3.93 3.91 2d81A1 ILE 257 H -0.14 0.42 -0.02 -0.55 8.25 7.97 2d81A1 ILE 257 HA -0.09 0.25 0.92 -0.75 4.18 4.50 2d81A1 ILE 257 HB -0.04 -0.08 0.15 -0.04 1.89 1.88 2d81A1 ILE 257 HG12 -0.06 0.07 -0.16 -0.04 1.49 1.30 2d81A1 ILE 257 HG13 -0.06 -0.04 -0.26 -0.04 1.21 0.80 2d81A1 ILE 257 HG23 0.02 0.01 -0.11 -0.04 0.93 0.81 2d81A1 ILE 257 HD13 0.10 0.02 0.04 -0.04 0.88 1.00 2d81A1 GLY 258 H -0.36 0.47 -0.04 -0.55 8.43 7.96 2d81A1 GLY 258 HA2 -1.39 0.15 0.39 -0.51 4.01 2.66 2d81A1 GLY 258 HA3 -0.48 0.00 0.45 -0.51 4.01 3.47 2d81A1 SER 259 H -0.23 0.19 0.19 -0.55 8.46 8.07 2d81A1 SER 259 HA -0.06 0.12 0.50 -0.75 4.49 4.31 2d81A1 SER 259 HB2 -0.08 -0.03 0.15 -0.04 3.95 3.95 2d81A1 SER 259 HB3 0.05 0.06 0.07 -0.04 3.93 4.07 2d81A1 ARG 260 H -0.11 0.53 -0.49 -0.55 8.46 7.84 2d81A1 ARG 260 HA -0.06 0.02 0.29 -0.75 4.34 3.83 2d81A1 ARG 260 HB2 -0.03 0.10 0.08 -0.04 1.90 2.00 2d81A1 ARG 260 HB3 -0.03 -0.01 -0.01 -0.04 1.80 1.71 2d81A1 ARG 260 HG2 -0.05 -0.08 0.02 -0.04 1.67 1.51 2d81A1 ARG 260 HG3 -0.08 0.15 0.09 -0.04 1.67 1.80 2d81A1 ARG 260 HD2 -0.04 -0.01 0.04 -0.04 3.22 3.17 2d81A1 ARG 260 HD3 -0.04 0.09 0.02 -0.04 3.22 3.25 2d81A1 PHE 261 H 0.09 0.25 -0.18 -0.55 8.34 7.95 2d81A1 PHE 261 HA -0.08 0.09 0.49 -0.75 4.62 4.36 2d81A1 PHE 261 HB2 0.00 0.13 0.11 -0.04 3.15 3.36 2d81A1 PHE 261 HB3 -0.01 0.02 0.04 -0.04 3.06 3.07 2d81A1 PHE 261 HD2 0.10 0.08 -0.14 -0.04 7.28 7.27 2d81A1 PHE 261 HE2 0.13 0.01 -0.15 -0.04 7.38 7.33 2d81A1 PHE 261 HZ 0.14 -0.00 -0.21 -0.04 7.32 7.20 2d81A1 ILE 262 H -0.06 0.13 -0.23 -0.55 8.25 7.54 2d81A1 ILE 262 HA -0.78 0.04 0.31 -0.75 4.18 3.00 2d81A1 ILE 262 HB -0.24 0.12 0.10 -0.04 1.89 1.83 2d81A1 ILE 262 HG12 -0.96 0.04 -0.01 -0.04 1.49 0.51 2d81A1 ILE 262 HG13 -0.23 -0.08 0.02 -0.04 1.21 0.89 2d81A1 ILE 262 HG23 -0.37 -0.00 -0.13 -0.04 0.93 0.39 2d81A1 ILE 262 HD13 -0.33 0.01 -0.02 -0.04 0.88 0.50 2d81A1 GLN 263 H -0.12 0.35 -0.32 -0.55 8.47 7.83 2d81A1 GLN 263 HA -0.09 0.11 0.65 -0.75 4.36 4.27 2d81A1 GLN 263 HB2 -0.06 0.05 0.03 -0.04 2.15 2.14 2d81A1 GLN 263 HB3 -0.04 -0.03 -0.02 -0.04 2.02 1.89 2d81A1 GLN 263 HG2 -0.07 -0.01 -0.08 -0.04 2.40 2.19 2d81A1 GLN 263 HG3 -0.09 0.06 -0.03 -0.04 2.39 2.29 2d81A1 GLN 263 HE21 -0.02 0.01 -0.02 -0.04 6.97 6.90 2d81A1 GLN 263 HE22 -0.03 -0.00 -0.03 -0.04 7.69 7.59 2d81A1 ASN 264 H -0.11 0.62 0.01 -0.55 8.53 8.50 2d81A1 ASN 264 HA 0.14 0.07 0.43 -0.75 4.76 4.64 2d81A1 ASN 264 HB2 -0.12 0.36 0.13 -0.04 2.88 3.20 2d81A1 ASN 264 HB3 -0.15 -0.08 0.01 -0.04 2.79 2.53 2d81A1 ASN 264 HD21 -0.03 0.35 -0.24 -0.04 7.03 7.07 2d81A1 ASN 264 HD22 -0.07 -0.01 -0.25 -0.04 7.74 7.37 2d81A1 THR 265 H -0.23 0.26 -0.28 -0.55 8.28 7.49 2d81A1 THR 265 HA -0.48 0.14 0.46 -0.75 4.39 3.76 2d81A1 THR 265 HB -1.09 -0.08 -0.02 -0.04 4.32 3.09 2d81A1 THR 265 HG23 -1.81 0.01 0.02 -0.04 1.22 -0.61 2d81A1 GLY 266 H 0.06 0.20 -0.21 -0.55 8.43 7.94 2d81A1 GLY 266 HA2 0.06 0.08 0.21 -0.51 4.01 3.86 2d81A1 GLY 266 HA3 0.23 0.14 0.48 -0.51 4.01 4.34 2d81A1 TYR 267 H 0.17 0.16 -0.22 -0.55 8.29 7.85 2d81A1 TYR 267 HA 0.15 0.10 0.34 -0.75 4.56 4.40 2d81A1 TYR 267 HB2 0.19 0.02 0.02 -0.04 3.06 3.25 2d81A1 TYR 267 HB3 0.12 0.09 -0.10 -0.04 2.98 3.04 2d81A1 TYR 267 HD2 -0.01 0.02 -0.10 -0.04 7.15 7.01 2d81A1 TYR 267 HE2 -0.07 0.03 -0.14 -0.04 6.85 6.64 2d81A1 ASN 268 H 0.11 0.13 -0.16 -0.55 8.53 8.07 2d81A1 ASN 268 HA 0.02 0.11 0.20 -0.75 4.76 4.33 2d81A1 ASN 268 HB2 -0.29 0.03 0.02 -0.04 2.88 2.59 2d81A1 ASN 268 HB3 -1.04 0.01 -0.03 -0.04 2.79 1.69 2d81A1 ASN 268 HD21 -0.04 0.04 0.00 -0.04 7.03 6.99 2d81A1 ASN 268 HD22 -0.25 -0.03 -0.01 -0.04 7.74 7.42 2d81A1 LYS 269 H -0.08 0.08 -0.42 -0.55 8.42 7.45 2d81A1 LYS 269 HA -0.21 0.12 0.43 -0.75 4.32 3.90 2d81A1 LYS 269 HB2 -0.26 0.09 0.02 -0.04 1.87 1.67 2d81A1 LYS 269 HB3 -0.42 0.05 -0.06 -0.04 1.79 1.32 2d81A1 LYS 269 HG2 -0.30 0.15 0.04 -0.04 1.46 1.31 2d81A1 LYS 269 HG3 -0.24 -0.16 0.00 -0.04 1.46 1.02 2d81A1 LYS 269 HD2 -0.37 -0.07 -0.02 -0.04 1.69 1.19 2d81A1 LYS 269 HD3 -0.43 0.04 -0.06 -0.04 1.68 1.19 2d81A1 LYS 269 HE2 -0.84 -0.03 -0.04 -0.04 2.99 2.04 2d81A1 LYS 269 HE3 -1.39 -0.06 -0.06 -0.04 2.99 1.44 2d81A1 TRP 270 H 0.18 0.30 -0.29 -0.55 7.97 7.60 2d81A1 TRP 270 HA -0.04 0.09 0.55 -0.75 4.62 4.47 2d81A1 TRP 270 HB2 -0.03 0.09 0.04 -0.04 3.23 3.30 2d81A1 TRP 270 HB3 -0.04 0.09 -0.11 -0.04 3.23 3.12 2d81A1 TRP 270 HD1 -0.09 0.18 -0.06 -0.04 7.22 7.21 2d81A1 TRP 270 HE1 -0.09 -0.11 -0.04 -0.04 10.20 9.92 2d81A1 TRP 270 HE3 -0.04 0.12 -0.11 -0.04 7.59 7.53 2d81A1 TRP 270 HZ2 -0.06 -0.04 -0.05 -0.04 7.44 7.25 2d81A1 TRP 270 HZ3 -0.02 0.16 -0.26 -0.04 7.13 6.96 2d81A1 TRP 270 HH2 -0.03 0.02 -0.07 -0.04 7.19 7.08 2d81A1 ALA 271 H 0.20 0.46 -0.04 -0.55 8.40 8.47 2d81A1 ALA 271 HA 0.10 0.08 0.29 -0.75 4.34 4.06 2d81A1 ALA 271 HB3 0.21 0.11 -0.02 -0.04 1.41 1.66 2d81A1 ASP 272 H 0.08 0.42 -0.43 -0.55 8.40 7.92 2d81A1 ASP 272 HA 0.19 -0.06 0.18 -0.75 4.63 4.19 2d81A1 ASP 272 HB2 0.06 0.21 0.14 -0.04 2.71 3.08 2d81A1 ASP 272 HB3 -0.01 0.09 0.06 -0.04 2.70 2.80 2d81A1 THR 273 H 0.02 0.35 -0.45 -0.55 8.28 7.65 2d81A1 THR 273 HA -0.00 0.12 0.87 -0.75 4.39 4.63 2d81A1 THR 273 HB -0.03 -0.05 0.11 -0.04 4.32 4.30 2d81A1 THR 273 HG23 -0.08 -0.02 -0.11 -0.04 1.22 0.97 2d81A1 ASN 274 H 0.03 0.43 -0.26 -0.55 8.53 8.19 2d81A1 ASN 274 HA 0.02 0.17 0.85 -0.75 4.76 5.04 2d81A1 ASN 274 HB2 0.05 0.09 -0.01 -0.04 2.88 2.97 2d81A1 ASN 274 HB3 -0.02 0.03 0.11 -0.04 2.79 2.87 2d81A1 ASN 274 HD21 0.24 0.38 -0.12 -0.04 7.03 7.49 2d81A1 ASN 274 HD22 0.20 0.45 -0.08 -0.04 7.74 8.27 2d81A1 ASN 275 H 0.01 0.07 -0.09 -0.55 8.53 7.97 2d81A1 ASN 275 HA -0.01 -0.09 0.23 -0.75 4.76 4.13 2d81A1 ASN 275 HB2 -0.01 0.16 -0.12 -0.04 2.88 2.87 2d81A1 ASN 275 HB3 -0.00 0.09 0.11 -0.04 2.79 2.95 2d81A1 ASN 275 HD21 0.01 -0.04 -0.08 -0.04 7.03 6.87 2d81A1 ASN 275 HD22 0.01 0.08 -0.14 -0.04 7.74 7.64 2d81A1 MET 276 H -0.01 0.26 -0.11 -0.55 8.47 8.07 2d81A1 MET 276 HA -0.07 0.20 0.96 -0.75 4.52 4.86 2d81A1 MET 276 HB2 -0.13 0.20 -0.22 -0.04 2.15 1.96 2d81A1 MET 276 HB3 -0.00 -0.18 -0.01 -0.04 2.03 1.80 2d81A1 MET 276 HG2 -0.00 0.05 -0.39 -0.04 2.63 2.25 2d81A1 MET 276 HG3 -0.16 0.02 -0.24 -0.04 2.56 2.14 2d81A1 MET 276 HE3 -0.67 0.04 -0.14 -0.04 2.10 1.29 2d81A1 ILE 277 H -0.07 0.74 0.28 -0.55 8.25 8.65 2d81A1 ILE 277 HA -0.09 0.22 0.95 -0.75 4.18 4.51 2d81A1 ILE 277 HB -0.14 0.05 0.13 -0.04 1.89 1.89 2d81A1 ILE 277 HG12 -0.37 -0.05 0.00 -0.04 1.49 1.03 2d81A1 ILE 277 HG13 -0.20 -0.03 -0.11 -0.04 1.21 0.83 2d81A1 ILE 277 HG23 -0.22 0.01 -0.24 -0.04 0.93 0.44 2d81A1 ILE 277 HD13 -0.66 0.02 -0.13 -0.04 0.88 0.06 2d81A1 ILE 278 H 0.08 0.43 0.27 -0.55 8.25 8.48 2d81A1 ILE 278 HA -0.05 0.41 1.11 -0.75 4.18 4.90 2d81A1 ILE 278 HB 0.12 -0.15 0.16 -0.04 1.89 1.97 2d81A1 ILE 278 HG12 0.20 0.06 -0.21 -0.04 1.49 1.51 2d81A1 ILE 278 HG13 0.21 -0.18 -0.24 -0.04 1.21 0.97 2d81A1 ILE 278 HG23 -0.63 -0.00 -0.14 -0.04 0.93 0.11 2d81A1 ILE 278 HD13 0.14 0.04 -0.20 -0.04 0.88 0.82 2d81A1 LEU 279 H -0.15 0.61 0.30 -0.55 8.37 8.59 2d81A1 LEU 279 HA 0.05 0.12 0.97 -0.75 4.35 4.73 2d81A1 LEU 279 HB2 -0.06 0.04 -0.02 -0.04 1.64 1.57 2d81A1 LEU 279 HB3 -0.07 -0.02 0.13 -0.04 1.64 1.63 2d81A1 LEU 279 HG 0.06 -0.05 -0.24 -0.04 1.64 1.37 2d81A1 LEU 279 HD13 0.13 0.05 -0.06 -0.04 0.93 1.01 2d81A1 LEU 279 HD23 -0.05 0.01 -0.10 -0.04 0.89 0.71 2d81A1 TYR 280 H 0.33 0.85 0.35 -0.55 8.29 9.28 2d81A1 TYR 280 HA 0.12 0.35 1.14 -0.75 4.56 5.41 2d81A1 TYR 280 HB2 0.25 -0.06 0.16 -0.04 3.06 3.38 2d81A1 TYR 280 HB3 0.24 -0.03 0.11 -0.04 2.98 3.25 2d81A1 TYR 280 HD2 0.24 0.04 -0.12 -0.04 7.15 7.27 2d81A1 TYR 280 HE2 0.11 -0.05 -0.07 -0.04 6.85 6.81 2d81A1 PRO 281 HA 0.27 0.05 0.55 -0.51 4.44 4.80 2d81A1 PRO 281 HB2 0.14 -0.06 -0.05 -0.04 2.28 2.27 2d81A1 PRO 281 HB3 0.23 0.09 0.06 -0.04 2.02 2.35 2d81A1 PRO 281 HG2 -0.11 0.02 -0.01 -0.04 2.03 1.89 2d81A1 PRO 281 HG3 0.10 0.07 -0.03 -0.04 2.03 2.13 2d81A1 PRO 281 HD2 -0.02 0.10 0.13 -0.04 3.68 3.85 2d81A1 PRO 281 HD3 0.02 0.24 -0.28 -0.04 3.65 3.58 2d81A1 GLN 282 H 0.27 0.24 0.23 -0.55 8.47 8.66 2d81A1 GLN 282 HA 0.50 0.11 1.15 -0.75 4.36 5.37 2d81A1 GLN 282 HB2 0.08 0.16 0.30 -0.04 2.15 2.64 2d81A1 GLN 282 HB3 0.11 -0.08 0.21 -0.04 2.02 2.21 2d81A1 GLN 282 HG2 0.26 0.04 0.06 -0.04 2.40 2.71 2d81A1 GLN 282 HG3 0.28 0.02 0.11 -0.04 2.39 2.75 2d81A1 GLN 282 HE21 0.28 -0.11 -0.01 -0.04 6.97 7.09 2d81A1 GLN 282 HE22 0.40 0.35 -0.03 -0.04 7.69 8.36 2d81A1 ALA 283 H 0.31 0.09 0.16 -0.55 8.40 8.41 2d81A1 ALA 283 HA -0.47 0.22 0.95 -0.75 4.34 4.28 2d81A1 ALA 283 HB3 -1.01 0.02 -0.02 -0.04 1.41 0.36 2d81A1 ILE 284 H -0.31 0.55 0.13 -0.55 8.25 8.08 2d81A1 ILE 284 HA -0.15 0.04 0.66 -0.75 4.18 3.98 2d81A1 ILE 284 HB -0.12 -0.03 -0.36 -0.04 1.89 1.34 2d81A1 ILE 284 HG12 -0.10 -0.02 -0.06 -0.04 1.49 1.27 2d81A1 ILE 284 HG13 -0.15 0.22 -0.06 -0.04 1.21 1.18 2d81A1 ILE 284 HG23 -0.18 0.03 -0.52 -0.04 0.93 0.22 2d81A1 ILE 284 HD13 -0.06 -0.04 0.09 -0.04 0.88 0.84 2d81A1 PRO 285 HA -0.33 -0.03 0.46 -0.51 4.44 4.03 2d81A1 PRO 285 HB2 -0.38 -0.01 0.05 -0.04 2.28 1.90 2d81A1 PRO 285 HB3 -0.38 0.25 0.09 -0.04 2.02 1.94 2d81A1 PRO 285 HG2 -0.07 0.08 0.00 -0.04 2.03 2.00 2d81A1 PRO 285 HG3 -0.13 0.02 -0.11 -0.04 2.03 1.77 2d81A1 PRO 285 HD2 -0.12 0.12 0.17 -0.04 3.68 3.81 2d81A1 PRO 285 HD3 -0.13 0.03 0.09 -0.04 3.65 3.60 2d81A1 ASP 286 H -0.45 0.57 0.15 -0.55 8.40 8.12 2d81A1 ASP 286 HA -0.31 0.12 0.77 -0.75 4.63 4.46 2d81A1 ASP 286 HB2 -0.16 0.09 -0.02 -0.04 2.71 2.58 2d81A1 ASP 286 HB3 -0.25 -0.01 0.21 -0.04 2.70 2.61 2d81A1 TYR 287 H -0.22 0.23 0.06 -0.55 8.29 7.80 2d81A1 TYR 287 HA -0.07 0.05 0.37 -0.75 4.56 4.15 2d81A1 TYR 287 HB2 -0.04 0.03 0.03 -0.04 3.06 3.04 2d81A1 TYR 287 HB3 -0.04 0.03 0.12 -0.04 2.98 3.05 2d81A1 TYR 287 HD2 -0.04 -0.00 -0.00 -0.04 7.15 7.06 2d81A1 TYR 287 HE2 -0.03 0.05 0.00 -0.04 6.85 6.84 2d81A1 THR 288 H -0.04 -0.02 -0.30 -0.55 8.28 7.37 2d81A1 THR 288 HA -0.05 0.11 0.48 -0.75 4.39 4.18 2d81A1 THR 288 HB -0.17 0.07 0.06 -0.04 4.32 4.24 2d81A1 THR 288 HG23 -0.01 -0.01 0.01 -0.04 1.22 1.17 2d81A1 ILE 289 H -0.14 0.12 0.15 -0.55 8.25 7.84 2d81A1 ILE 289 HA -0.06 0.12 0.48 -0.75 4.18 3.96 2d81A1 ILE 289 HB -0.06 -0.00 0.08 -0.04 1.89 1.86 2d81A1 ILE 289 HG12 -0.02 -0.00 0.01 -0.04 1.49 1.43 2d81A1 ILE 289 HG13 -0.00 0.02 -0.03 -0.04 1.21 1.16 2d81A1 ILE 289 HG23 0.00 -0.01 -0.24 -0.04 0.93 0.64 2d81A1 ILE 289 HD13 0.02 0.01 -0.15 -0.04 0.88 0.72 2d81A1 HIS 290 H 0.09 0.51 0.23 -0.55 8.41 8.70 2d81A1 HIS 290 HA -0.00 0.13 0.95 -0.75 4.63 4.95 2d81A1 HIS 290 HB2 0.16 -0.02 0.10 -0.04 3.26 3.46 2d81A1 HIS 290 HB3 -0.04 0.29 0.12 -0.04 3.20 3.53 2d81A1 HIS 290 HD2 -0.26 0.02 -0.06 -0.04 6.97 6.63 2d81A1 HIS 290 HE1 0.09 -0.04 -0.07 -0.04 7.75 7.69 2d81A1 ALA 291 H 0.06 0.11 0.15 -0.55 8.40 8.18 2d81A1 ALA 291 HA 0.02 0.14 0.75 -0.75 4.34 4.50 2d81A1 ALA 291 HB3 0.02 0.00 0.10 -0.04 1.41 1.49 2d81A1 ILE 292 H -0.04 0.50 0.21 -0.55 8.25 8.37 2d81A1 ILE 292 HA -0.32 0.30 0.71 -0.75 4.18 4.12 2d81A1 ILE 292 HB -0.48 0.09 0.04 -0.04 1.89 1.51 2d81A1 ILE 292 HG12 -0.08 0.05 -0.35 -0.04 1.49 1.07 2d81A1 ILE 292 HG13 -0.05 -0.02 -0.37 -0.04 1.21 0.73 2d81A1 ILE 292 HG23 -0.56 -0.03 -0.40 -0.04 0.93 -0.10 2d81A1 ILE 292 HD13 -0.23 -0.02 -0.17 -0.04 0.88 0.42 2d81A1 TRP 293 H -0.25 0.52 0.27 -0.55 7.97 7.95 2d81A1 TRP 293 HA -0.07 -0.01 0.30 -0.75 4.62 4.09 2d81A1 TRP 293 HB2 -0.16 0.09 0.19 -0.04 3.23 3.31 2d81A1 TRP 293 HB3 -0.06 0.21 0.13 -0.04 3.23 3.48 2d81A1 TRP 293 HD1 -0.05 0.01 0.05 -0.04 7.22 7.19 2d81A1 TRP 293 HE1 -0.05 0.34 0.18 -0.04 10.20 10.63 2d81A1 TRP 293 HE3 -0.20 0.17 -0.47 -0.04 7.59 7.05 2d81A1 TRP 293 HZ2 -0.04 -0.15 -0.14 -0.04 7.44 7.06 2d81A1 TRP 293 HZ3 -0.09 0.16 -0.29 -0.04 7.13 6.87 2d81A1 TRP 293 HH2 -0.04 -0.02 -0.20 -0.04 7.19 6.90 2d81A1 ASN 294 H 0.12 0.17 -0.08 -0.55 8.53 8.19 2d81A1 ASN 294 HA 0.11 0.10 0.57 -0.75 4.76 4.79 2d81A1 ASN 294 HB2 0.10 -0.08 0.02 -0.04 2.88 2.88 2d81A1 ASN 294 HB3 0.11 0.28 -0.28 -0.04 2.79 2.86 2d81A1 ASN 294 HD21 0.09 0.30 -0.56 -0.04 7.03 6.82 2d81A1 ASN 294 HD22 0.12 0.21 -0.44 -0.04 7.74 7.59 2d81A1 GLY 295 H 0.10 0.19 0.11 -0.55 8.43 8.28 2d81A1 GLY 295 HA2 0.04 0.02 0.32 -0.51 4.01 3.88 2d81A1 GLY 295 HA3 0.37 0.10 0.61 -0.51 4.01 4.58 2d81A1 GLY 296 H 0.09 0.12 -0.23 -0.55 8.43 7.86 2d81A1 GLY 296 HA2 0.05 0.02 0.27 -0.51 4.01 3.83 2d81A1 GLY 296 HA3 0.06 0.16 0.79 -0.51 4.01 4.50 2d81A1 VAL 297 H 0.07 0.24 0.21 -0.55 8.24 8.22 2d81A1 VAL 297 HA 0.03 0.29 1.06 -0.75 4.13 4.76 2d81A1 VAL 297 HB 0.04 -0.04 -0.12 -0.04 2.12 1.96 2d81A1 VAL 297 HG13 0.03 -0.01 -0.25 -0.04 0.97 0.70 2d81A1 VAL 297 HG23 0.05 -0.01 -0.12 -0.04 0.95 0.83 2d81A1 LEU 298 H 0.10 0.59 0.31 -0.55 8.37 8.82 2d81A1 LEU 298 HA 0.12 0.03 0.60 -0.75 4.35 4.35 2d81A1 LEU 298 HB2 -0.02 0.08 -0.38 -0.04 1.64 1.28 2d81A1 LEU 298 HB3 0.02 -0.05 -0.08 -0.04 1.64 1.49 2d81A1 LEU 298 HG 0.24 0.23 0.09 -0.04 1.64 2.16 2d81A1 LEU 298 HD13 0.16 -0.01 0.11 -0.04 0.93 1.14 2d81A1 LEU 298 HD23 -0.60 -0.04 -0.04 -0.04 0.89 0.16 2d81A1 SER 299 H 0.13 0.10 0.16 -0.55 8.46 8.31 2d81A1 SER 299 HA 0.02 0.38 0.96 -0.75 4.49 5.10 2d81A1 SER 299 HB2 -0.02 0.00 0.03 -0.04 3.95 3.92 2d81A1 SER 299 HB3 0.02 0.00 -0.16 -0.04 3.93 3.75 2d81A1 ASN 300 H -0.27 0.61 0.21 -0.55 8.53 8.54 2d81A1 ASN 300 HA -0.51 0.10 0.87 -0.75 4.76 4.47 2d81A1 ASN 300 HB2 -2.47 0.04 -0.08 -0.04 2.88 0.34 2d81A1 ASN 300 HB3 -0.77 0.10 0.25 -0.04 2.79 2.33 2d81A1 ASN 300 HD21 -0.48 0.26 0.13 -0.04 7.03 6.90 2d81A1 ASN 300 HD22 -0.48 0.04 0.11 -0.04 7.74 7.37 2d81A1 PRO 301 HA -0.31 0.02 0.31 -0.51 4.44 3.95 2d81A1 PRO 301 HB2 0.17 0.07 -0.00 -0.04 2.28 2.48 2d81A1 PRO 301 HB3 0.25 0.06 0.07 -0.04 2.02 2.35 2d81A1 PRO 301 HG2 0.05 0.00 -0.02 -0.04 2.03 2.02 2d81A1 PRO 301 HG3 0.08 0.09 0.00 -0.04 2.03 2.17 2d81A1 PRO 301 HD2 -0.03 0.22 -0.19 -0.04 3.68 3.64 2d81A1 PRO 301 HD3 -0.01 0.10 -0.11 -0.04 3.65 3.59 2d81A1 ASN 302 H -0.10 0.08 -0.37 -0.55 8.53 7.59 2d81A1 ASN 302 HA -0.01 0.25 0.61 -0.75 4.76 4.85 2d81A1 ASN 302 HB2 0.02 -0.02 -0.01 -0.04 2.88 2.82 2d81A1 ASN 302 HB3 0.03 -0.08 0.04 -0.04 2.79 2.74 2d81A1 ASN 302 HD21 0.10 0.07 -0.04 -0.04 7.03 7.12 2d81A1 ASN 302 HD22 0.10 -0.03 -0.03 -0.04 7.74 7.74 2d81A1 GLY 303 H -0.26 0.36 -0.22 -0.55 8.43 7.76 2d81A1 GLY 303 HA2 -0.29 0.29 0.10 -0.51 4.01 3.59 2d81A1 GLY 303 HA3 -0.19 -0.00 0.14 -0.51 4.01 3.44 2d81A1 CYS 304 H -0.26 0.03 -0.03 -0.55 8.50 7.68 2d81A1 CYS 304 HA -0.01 0.10 0.51 -0.75 4.58 4.43 2d81A1 CYS 304 HB2 0.32 0.03 -0.05 -0.04 2.97 3.23 2d81A1 CYS 304 HB3 0.44 0.02 0.08 -0.04 2.97 3.47 2d81A1 TRP 305 H 0.22 0.05 -0.00 -0.55 7.97 7.69 2d81A1 TRP 305 HA 0.15 0.18 0.62 -0.75 4.62 4.81 2d81A1 TRP 305 HB2 0.15 0.04 -0.19 -0.04 3.23 3.20 2d81A1 TRP 305 HB3 0.12 0.02 -0.07 -0.04 3.23 3.27 2d81A1 TRP 305 HD1 -0.12 -0.06 -0.09 -0.04 7.22 6.91 2d81A1 TRP 305 HE1 -1.01 0.04 -0.01 -0.04 10.20 9.18 2d81A1 TRP 305 HE3 0.03 -0.09 -0.05 -0.04 7.59 7.44 2d81A1 TRP 305 HZ2 -0.16 0.22 -0.25 -0.04 7.44 7.20 2d81A1 TRP 305 HZ3 -0.00 0.05 -0.15 -0.04 7.13 6.98 2d81A1 TRP 305 HH2 0.02 -0.01 -0.41 -0.04 7.19 6.74 2d81A1 ASP 306 H 0.52 0.20 0.06 -0.55 8.40 8.64 2d81A1 ASP 306 HA 0.47 0.03 0.35 -0.75 4.63 4.73 2d81A1 ASP 306 HB2 0.55 0.14 0.10 -0.04 2.71 3.46 2d81A1 ASP 306 HB3 0.28 0.08 0.20 -0.04 2.70 3.22 2d81A1 TRP 307 H -0.09 0.27 0.23 -0.55 7.97 7.84 2d81A1 TRP 307 HA -0.02 0.25 0.75 -0.75 4.62 4.84 2d81A1 TRP 307 HB2 -0.11 0.01 0.12 -0.04 3.23 3.21 2d81A1 TRP 307 HB3 0.07 0.04 -0.12 -0.04 3.23 3.18 2d81A1 TRP 307 HD1 0.09 0.30 0.09 -0.04 7.22 7.66 2d81A1 TRP 307 HE1 -0.02 -0.06 0.02 -0.04 10.20 10.10 2d81A1 TRP 307 HE3 -0.57 -0.07 0.03 -0.04 7.59 6.93 2d81A1 TRP 307 HZ2 -0.10 -0.02 -0.06 -0.04 7.44 7.22 2d81A1 TRP 307 HZ3 -0.32 0.03 -0.03 -0.04 7.13 6.77 2d81A1 TRP 307 HH2 -0.08 0.20 -0.09 -0.04 7.19 7.18 2d81A1 VAL 308 H -0.93 -0.15 0.02 -0.55 8.24 6.64 2d81A1 VAL 308 HA -0.65 0.31 0.94 -0.75 4.13 3.98 2d81A1 VAL 308 HB -1.13 0.08 0.08 -0.04 2.12 1.10 2d81A1 VAL 308 HG13 -2.14 -0.00 -0.17 -0.04 0.97 -1.38 2d81A1 VAL 308 HG23 -2.32 -0.02 -0.11 -0.04 0.95 -1.54 2d81A1 GLY 309 H -1.06 -0.14 0.02 -0.55 8.43 6.71 2d81A1 GLY 309 HA2 -1.16 0.14 0.26 -0.51 4.01 2.74 2d81A1 GLY 309 HA3 -1.55 0.22 0.71 -0.51 4.01 2.88 2d81A1 TRP 310 H -0.70 -0.11 0.00 -0.55 7.97 6.62 2d81A1 TRP 310 HA -0.55 0.22 0.32 -0.75 4.62 3.85 2d81A1 TRP 310 HB2 -1.06 -0.14 0.07 -0.04 3.23 2.06 2d81A1 TRP 310 HB3 -1.81 0.08 -0.09 -0.04 3.23 1.37 2d81A1 TRP 310 HD1 -0.25 0.17 -0.06 -0.04 7.22 7.03 2d81A1 TRP 310 HE1 -0.23 0.12 -0.44 -0.04 10.20 9.61 2d81A1 TRP 310 HE3 -0.25 -0.09 -0.08 -0.04 7.59 7.14 2d81A1 TRP 310 HZ2 -0.30 0.10 0.03 -0.04 7.44 7.23 2d81A1 TRP 310 HZ3 -0.06 0.19 -0.31 -0.04 7.13 6.91 2d81A1 TRP 310 HH2 -0.16 -0.05 -0.02 -0.04 7.19 6.93 2d81A1 TYR 311 H -0.23 -0.05 -0.23 -0.55 8.29 7.22 2d81A1 TYR 311 HA -0.16 0.28 0.64 -0.75 4.56 4.56 2d81A1 TYR 311 HB2 -0.04 -0.09 0.07 -0.04 3.06 2.96 2d81A1 TYR 311 HB3 -0.06 0.03 0.16 -0.04 2.98 3.06 2d81A1 TYR 311 HD2 -0.11 -0.01 -0.07 -0.04 7.15 6.91 2d81A1 TYR 311 HE2 -0.24 0.03 -0.08 -0.04 6.85 6.52 2d81A1 GLY 312 H -0.18 0.37 -0.43 -0.55 8.43 7.65 2d81A1 GLY 312 HA2 -0.01 0.10 0.26 -0.51 4.01 3.85 2d81A1 GLY 312 HA3 0.01 0.16 0.82 -0.51 4.01 4.49 2d81A1 SER 313 H 0.04 0.22 0.12 -0.55 8.46 8.30 2d81A1 SER 313 HA 0.28 0.13 0.45 -0.75 4.49 4.61 2d81A1 SER 313 HB2 0.21 0.06 0.07 -0.04 3.95 4.25 2d81A1 SER 313 HB3 0.14 0.06 0.09 -0.04 3.93 4.17 2d81A1 ASN 314 H 0.08 0.06 -0.35 -0.55 8.53 7.78 2d81A1 ASN 314 HA 0.10 0.24 0.73 -0.75 4.76 5.08 2d81A1 ASN 314 HB2 0.01 0.09 0.01 -0.04 2.88 2.95 2d81A1 ASN 314 HB3 -0.02 0.07 -0.05 -0.04 2.79 2.74 2d81A1 ASN 314 HD21 0.03 0.03 -0.06 -0.04 7.03 6.99 2d81A1 ASN 314 HD22 0.00 0.05 -0.07 -0.04 7.74 7.69 2d81A1 ALA 315 H 0.17 0.33 -0.53 -0.55 8.40 7.82 2d81A1 ALA 315 HA 0.10 -0.09 0.24 -0.75 4.34 3.84 2d81A1 ALA 315 HB3 -0.20 0.04 -0.04 -0.04 1.41 1.17 2d81A1 ASP 316 H 0.42 0.10 -0.42 -0.55 8.40 7.96 2d81A1 ASP 316 HA 0.26 0.22 0.88 -0.75 4.63 5.23 2d81A1 ASP 316 HB2 0.13 0.02 0.16 -0.04 2.71 2.98 2d81A1 ASP 316 HB3 0.35 -0.07 -0.05 -0.04 2.70 2.89 2d81A1 GLN 317 H 0.14 0.49 -0.26 -0.55 8.47 8.29 2d81A1 GLN 317 HA 0.08 0.22 0.90 -0.75 4.36 4.81 2d81A1 GLN 317 HB2 -0.10 -0.04 0.03 -0.04 2.15 2.00 2d81A1 GLN 317 HB3 -0.19 0.19 0.19 -0.04 2.02 2.16 2d81A1 GLN 317 HG2 -0.45 0.08 -0.15 -0.04 2.40 1.84 2d81A1 GLN 317 HG3 -0.15 -0.24 -0.35 -0.04 2.39 1.60 2d81A1 GLN 317 HE21 -1.44 -0.00 -0.04 -0.04 6.97 5.44 2d81A1 GLN 317 HE22 -3.20 0.02 -0.07 -0.04 7.69 4.39 2d81A1 ILE 318 H -0.12 0.75 0.33 -0.55 8.25 8.67 2d81A1 ILE 318 HA -0.21 -0.04 0.44 -0.75 4.18 3.62 2d81A1 ILE 318 HB -0.13 0.05 0.12 -0.04 1.89 1.89 2d81A1 ILE 318 HG12 -0.79 -0.04 0.00 -0.04 1.49 0.62 2d81A1 ILE 318 HG13 -0.32 0.04 0.13 -0.04 1.21 1.01 2d81A1 ILE 318 HG23 -0.08 -0.01 -0.11 -0.04 0.93 0.69 2d81A1 ILE 318 HD13 -0.17 0.03 -0.23 -0.04 0.88 0.47 2d81A1 GLY 319 H 0.27 0.11 0.12 -0.55 8.43 8.39 2d81A1 GLY 319 HA2 0.11 -0.00 0.29 -0.51 4.01 3.90 2d81A1 GLY 319 HA3 0.06 0.15 0.63 -0.51 4.01 4.34 2d81A1 GLY 320 H 0.14 0.69 -0.26 -0.55 8.43 8.45 2d81A1 GLY 320 HA2 0.09 -0.09 0.28 -0.51 4.01 3.78 2d81A1 GLY 320 HA3 0.14 0.14 0.25 -0.51 4.01 4.03 2d81A1 VAL 321 H 0.09 0.11 0.14 -0.55 8.24 8.03 2d81A1 VAL 321 HA 0.07 0.19 0.11 -0.75 4.13 3.74 2d81A1 VAL 321 HB 0.02 0.01 0.09 -0.04 2.12 2.21 2d81A1 VAL 321 HG13 0.05 0.02 0.13 -0.04 0.97 1.12 2d81A1 VAL 321 HG23 0.06 -0.01 0.11 -0.04 0.95 1.06 2d81A1 GLN 322 H 0.12 0.02 -0.12 -0.55 8.47 7.94 2d81A1 GLN 322 HA 0.12 0.18 0.44 -0.75 4.36 4.35 2d81A1 GLN 322 HB2 0.23 -0.03 0.05 -0.04 2.15 2.37 2d81A1 GLN 322 HB3 0.36 0.03 -0.04 -0.04 2.02 2.34 2d81A1 GLN 322 HG2 0.04 0.15 -0.08 -0.04 2.40 2.47 2d81A1 GLN 322 HG3 0.15 -0.09 0.05 -0.04 2.39 2.45 2d81A1 GLN 322 HE21 -0.04 0.05 0.02 -0.04 6.97 6.95 2d81A1 GLN 322 HE22 -0.33 0.37 0.03 -0.04 7.69 7.72 2d81A1 MET 323 H 0.12 0.10 -0.20 -0.55 8.47 7.95 2d81A1 MET 323 HA -0.02 0.03 0.40 -0.75 4.52 4.18 2d81A1 MET 323 HB2 0.20 0.09 0.02 -0.04 2.15 2.43 2d81A1 MET 323 HB3 0.12 0.01 -0.09 -0.04 2.03 2.03 2d81A1 MET 323 HG2 0.05 -0.06 -0.04 -0.04 2.63 2.54 2d81A1 MET 323 HG3 0.16 0.10 0.05 -0.04 2.56 2.82 2d81A1 MET 323 HE3 0.29 0.07 -0.40 -0.04 2.10 2.02 2d81A1 ALA 324 H 0.09 0.72 -0.29 -0.55 8.40 8.37 2d81A1 ALA 324 HA -0.02 -0.02 0.35 -0.75 4.34 3.90 2d81A1 ALA 324 HB3 0.09 0.01 -0.05 -0.04 1.41 1.42 2d81A1 ALA 325 H 0.06 0.30 -0.38 -0.55 8.40 7.84 2d81A1 ALA 325 HA 0.11 0.40 0.47 -0.75 4.34 4.57 2d81A1 ALA 325 HB3 0.11 0.09 -0.28 -0.04 1.41 1.29 2d81A1 ILE 326 H 0.02 0.50 -0.10 -0.55 8.25 8.11 2d81A1 ILE 326 HA 0.02 0.02 0.44 -0.75 4.18 3.90 2d81A1 ILE 326 HB -0.08 0.07 0.12 -0.04 1.89 1.96 2d81A1 ILE 326 HG12 -0.09 -0.05 -0.02 -0.04 1.49 1.29 2d81A1 ILE 326 HG13 -0.00 0.17 0.04 -0.04 1.21 1.37 2d81A1 ILE 326 HG23 -0.05 -0.01 -0.13 -0.04 0.93 0.70 2d81A1 ILE 326 HD13 -0.52 -0.04 -0.12 -0.04 0.88 0.16 2d81A1 VAL 327 H -0.12 0.69 -0.12 -0.55 8.24 8.15 2d81A1 VAL 327 HA -0.14 0.01 0.43 -0.75 4.13 3.68 2d81A1 VAL 327 HB -0.28 0.08 0.10 -0.04 2.12 1.98 2d81A1 VAL 327 HG13 -0.16 -0.01 -0.09 -0.04 0.97 0.66 2d81A1 VAL 327 HG23 -0.95 0.03 0.00 -0.04 0.95 -0.01 2d81A1 GLY 328 H 0.00 0.53 -0.33 -0.55 8.43 8.08 2d81A1 GLY 328 HA2 0.05 -0.03 0.43 -0.51 4.01 3.95 2d81A1 GLY 328 HA3 0.14 0.18 0.29 -0.51 4.01 4.11 2d81A1 GLN 329 H -0.00 0.56 -0.14 -0.55 8.47 8.34 2d81A1 GLN 329 HA -0.57 0.01 0.48 -0.75 4.36 3.53 2d81A1 GLN 329 HB2 -0.07 0.18 0.19 -0.04 2.15 2.40 2d81A1 GLN 329 HB3 -0.26 -0.08 -0.02 -0.04 2.02 1.62 2d81A1 GLN 329 HG2 -0.29 -0.07 0.03 -0.04 2.40 2.04 2d81A1 GLN 329 HG3 0.04 0.26 0.12 -0.04 2.39 2.77 2d81A1 GLN 329 HE21 0.26 -0.19 -0.01 -0.04 6.97 6.98 2d81A1 GLN 329 HE22 0.26 0.44 0.05 -0.04 7.69 8.39 2d81A1 VAL 330 H -0.09 0.52 -0.16 -0.55 8.24 7.95 2d81A1 VAL 330 HA -0.11 -0.02 0.35 -0.75 4.13 3.59 2d81A1 VAL 330 HB -0.17 0.11 0.17 -0.04 2.12 2.18 2d81A1 VAL 330 HG13 -0.24 -0.00 -0.15 -0.04 0.97 0.53 2d81A1 VAL 330 HG23 -0.08 0.03 -0.02 -0.04 0.95 0.84 2d81A1 LYS 331 H -0.07 0.64 -0.13 -0.55 8.42 8.30 2d81A1 LYS 331 HA -0.05 0.01 0.33 -0.75 4.32 3.85 2d81A1 LYS 331 HB2 0.01 0.10 0.12 -0.04 1.87 2.05 2d81A1 LYS 331 HB3 -0.00 -0.06 0.02 -0.04 1.79 1.71 2d81A1 LYS 331 HG2 -0.07 0.27 0.12 -0.04 1.46 1.74 2d81A1 LYS 331 HG3 -0.01 -0.09 -0.04 -0.04 1.46 1.29 2d81A1 LYS 331 HD2 -0.01 -0.03 0.01 -0.04 1.69 1.62 2d81A1 LYS 331 HD3 -0.05 0.01 0.01 -0.04 1.68 1.61 2d81A1 LYS 331 HE2 -0.04 -0.01 -0.02 -0.04 2.99 2.88 2d81A1 LYS 331 HE3 0.02 -0.04 -0.04 -0.04 2.99 2.89 2d81A1 GLN 332 H -0.05 0.43 -0.35 -0.55 8.47 7.95 2d81A1 GLN 332 HA 0.01 -0.01 0.44 -0.75 4.36 4.05 2d81A1 GLN 332 HB2 0.09 -0.05 0.09 -0.04 2.15 2.24 2d81A1 GLN 332 HB3 -0.23 0.15 0.15 -0.04 2.02 2.04 2d81A1 GLN 332 HG2 -0.06 -0.06 -0.09 -0.04 2.40 2.15 2d81A1 GLN 332 HG3 -0.10 0.15 -0.51 -0.04 2.39 1.89 2d81A1 GLN 332 HE21 -0.01 -0.10 -0.05 -0.04 6.97 6.77 2d81A1 GLN 332 HE22 -0.04 0.17 -0.25 -0.04 7.69 7.53 2d81A1 ILE 333 H -0.10 0.47 -0.08 -0.55 8.25 7.99 2d81A1 ILE 333 HA 0.07 0.15 0.49 -0.75 4.18 4.14 2d81A1 ILE 333 HB -0.06 0.09 0.12 -0.04 1.89 2.01 2d81A1 ILE 333 HG12 0.02 0.03 -0.03 -0.04 1.49 1.47 2d81A1 ILE 333 HG13 -0.17 0.13 0.04 -0.04 1.21 1.16 2d81A1 ILE 333 HG23 0.05 -0.03 -0.20 -0.04 0.93 0.71 2d81A1 ILE 333 HD13 -0.16 -0.05 -0.14 -0.04 0.88 0.50 2d81A1 VAL 334 H -0.03 0.54 -0.17 -0.55 8.24 8.04 2d81A1 VAL 334 HA 0.04 0.08 0.56 -0.75 4.13 4.05 2d81A1 VAL 334 HB -0.05 0.01 0.09 -0.04 2.12 2.13 2d81A1 VAL 334 HG13 -0.07 0.02 -0.08 -0.04 0.97 0.80 2d81A1 VAL 334 HG23 -0.04 0.02 -0.04 -0.04 0.95 0.85 2d81A1 SER 335 H 0.01 0.35 -0.48 -0.55 8.46 7.80 2d81A1 SER 335 HA 0.04 0.01 0.44 -0.75 4.49 4.23 2d81A1 SER 335 HB2 0.02 -0.13 0.17 -0.04 3.95 3.97 2d81A1 SER 335 HB3 0.01 0.19 0.22 -0.04 3.93 4.31 2d81A1 GLY 336 H 0.06 0.26 -0.49 -0.55 8.43 7.71 2d81A1 GLY 336 HA2 0.01 0.07 0.60 -0.51 4.01 4.18 2d81A1 GLY 336 HA3 0.02 -0.06 -0.02 -0.51 4.01 3.44 2d81A1 PHE 337 H 0.20 0.43 -0.19 -0.55 8.34 8.22 2d81A1 PHE 337 HA 0.01 -0.18 0.35 -0.75 4.62 4.05 2d81A1 PHE 337 HB2 0.01 0.41 0.25 -0.04 3.15 3.77 2d81A1 PHE 337 HB3 0.00 -0.05 0.14 -0.04 3.06 3.11 2d81A1 PHE 337 HD2 0.01 -0.07 -0.18 -0.04 7.28 7.00 2d81A1 PHE 337 HE2 0.01 -0.07 -0.04 -0.04 7.38 7.24 2d81A1 PHE 337 HZ 0.01 -0.07 -0.02 -0.04 7.32 7.20 2d81A1 GLN 338 H -0.33 0.03 0.06 -0.55 8.47 7.68 2d81A1 GLN 338 HA -0.23 0.25 0.62 -0.75 4.36 4.24 2d81A1 GLN 338 HB2 -0.16 -0.00 0.08 -0.04 2.15 2.03 2d81A1 GLN 338 HB3 -0.14 -0.05 0.05 -0.04 2.02 1.84 2d81A1 GLN 338 HG2 -0.07 -0.01 -0.10 -0.04 2.40 2.17 2d81A1 GLN 338 HG3 -0.05 0.26 -0.06 -0.04 2.39 2.49 2d81A1 GLN 338 HE21 -0.01 -0.03 0.01 -0.04 6.97 6.90 2d81A1 GLN 338 HE22 -0.01 0.02 0.03 -0.04 7.69 7.69