============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 40 rings ring int. center anis. iso. TRP 2 1.040 26.423 -18.711 15.985 -99.200 -91.000 TRP6 2 1.020 26.815 -21.037 15.619 -99.200 -91.000 TRP 6 1.040 19.059 -12.630 3.650 -99.200 -91.000 TRP6 6 1.020 20.610 -11.515 2.248 -99.200 -91.000 PHE 15 1.000 4.224 -15.580 1.772 -99.200 -91.000 TYR 26 0.840 -10.311 -9.024 -2.083 -99.200 -91.000 HIS 30 0.900 -13.794 -7.977 -1.383 -99.200 -91.000 HIS 35 0.900 -11.891 -12.504 -12.728 -99.200 -91.000 TRP 42 1.040 1.380 -20.872 -3.589 -99.200 -91.000 TRP6 42 1.020 2.640 -19.365 -2.260 -99.200 -91.000 PHE 45 1.000 2.723 -13.044 -3.015 -99.200 -91.000 PHE 49 1.000 8.566 -15.757 -2.645 -99.200 -91.000 HIS 53 0.900 21.269 -12.701 -3.802 -99.200 -91.000 TYR 62 0.840 6.736 -9.373 -6.471 -99.200 -91.000 TRP 81 1.040 -2.499 3.318 4.378 -99.200 -91.000 TRP6 81 1.020 -0.521 2.399 5.295 -99.200 -91.000 HIS 89 0.900 -5.677 -1.129 6.514 -99.200 -91.000 PHE 91 1.000 -12.804 7.060 6.083 -99.200 -91.000 PHE 99 1.000 -12.921 -0.208 -2.825 -99.200 -91.000 TYR 108 0.840 -7.851 -9.937 2.661 -99.200 -91.000 TRP 115 1.040 7.075 -12.204 -0.320 -99.200 -91.000 TRP6 115 1.020 5.638 -10.501 0.484 -99.200 -91.000 PHE 119 1.000 21.495 -17.511 -8.170 -99.200 -91.000 TYR 126 0.840 8.800 -20.842 6.018 -99.200 -91.000 TRP 132 1.040 13.035 -0.501 4.338 -99.200 -91.000 TRP6 132 1.020 13.582 1.660 3.534 -99.200 -91.000 PHE 144 1.000 2.748 -7.277 -3.066 -99.200 -91.000 TRP 145 1.040 4.153 -4.440 0.732 -99.200 -91.000 TRP6 145 1.020 1.774 -4.308 0.634 -99.200 -91.000 PHE 152 1.000 -5.103 1.848 -4.140 -99.200 -91.000 HIS 161 0.900 -10.566 12.245 -0.012 -99.200 -91.000 PHE 172 1.000 5.529 14.395 1.574 -99.200 -91.000 PHE 178 1.000 1.366 10.495 0.286 -99.200 -91.000 HIS 184 0.900 7.514 12.260 -6.452 -99.200 -91.000 TRP 197 1.040 -9.138 13.729 5.139 -99.200 -91.000 TRP6 197 1.020 -10.492 11.785 5.034 -99.200 -91.000 HIS 200 0.900 -3.986 17.593 15.315 -99.200 -91.000 PHE 229 1.000 -1.680 19.485 0.467 -99.200 -91.000 TYR 235 0.840 -7.788 20.420 15.233 -99.200 -91.000 PHE 240 1.000 -12.595 10.610 10.185 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2o3uA1 ARG 45 HA -0.05 -0.06 0.16 -0.75 4.34 3.63 2o3uA1 ARG 45 HB2 -0.17 0.00 0.02 -0.04 1.90 1.71 2o3uA1 ARG 45 HB3 -0.18 0.00 -0.12 -0.04 1.80 1.45 2o3uA1 ARG 45 HG2 -0.89 -0.31 0.05 -0.04 1.67 0.48 2o3uA1 ARG 45 HG3 -0.69 0.02 0.04 -0.04 1.67 1.00 2o3uA1 ARG 45 HD2 -0.24 -0.06 -0.02 -0.04 3.22 2.85 2o3uA1 ARG 45 HD3 -0.32 0.25 -0.08 -0.04 3.22 3.02 2o3uA1 TRP 46 H -0.46 0.07 0.09 -0.55 7.97 7.12 2o3uA1 TRP 46 HA 0.00 0.25 0.79 -0.75 4.62 4.90 2o3uA1 TRP 46 HB2 -0.00 0.01 0.09 -0.04 3.23 3.29 2o3uA1 TRP 46 HB3 -0.00 0.01 0.03 -0.04 3.23 3.23 2o3uA1 TRP 46 HD1 -0.01 0.01 -0.23 -0.04 7.22 6.95 2o3uA1 TRP 46 HE1 -0.01 0.00 -0.04 -0.04 10.20 10.11 2o3uA1 TRP 46 HE3 -0.00 0.02 0.02 -0.04 7.59 7.59 2o3uA1 TRP 46 HZ2 -0.01 0.00 -0.00 -0.04 7.44 7.39 2o3uA1 TRP 46 HZ3 -0.00 0.02 0.01 -0.04 7.13 7.12 2o3uA1 TRP 46 HH2 -0.01 -0.00 0.01 -0.04 7.19 7.15 2o3uA1 ARG 47 H -0.70 0.07 -0.08 -0.55 8.46 7.20 2o3uA1 ARG 47 HA -0.07 0.16 0.83 -0.75 4.34 4.51 2o3uA1 ARG 47 HB2 -0.04 -0.01 -0.15 -0.04 1.90 1.66 2o3uA1 ARG 47 HB3 -0.44 -0.05 0.08 -0.04 1.80 1.35 2o3uA1 ARG 47 HG2 -0.11 0.20 -0.20 -0.04 1.67 1.52 2o3uA1 ARG 47 HG3 0.01 0.00 -0.01 -0.04 1.67 1.63 2o3uA1 ARG 47 HD2 0.02 -0.05 -0.04 -0.04 3.22 3.11 2o3uA1 ARG 47 HD3 -0.11 -0.02 -0.09 -0.04 3.22 2.97 2o3uA1 GLN 48 H -0.07 0.17 0.01 -0.55 8.47 8.03 2o3uA1 GLN 48 HA -0.15 0.10 0.60 -0.75 4.36 4.16 2o3uA1 GLN 48 HB2 -0.02 0.14 -0.01 -0.04 2.15 2.22 2o3uA1 GLN 48 HB3 -0.03 -0.15 -0.02 -0.04 2.02 1.78 2o3uA1 GLN 48 HG2 -0.04 -0.02 -0.19 -0.04 2.40 2.11 2o3uA1 GLN 48 HG3 0.01 0.13 -0.09 -0.04 2.39 2.39 2o3uA1 GLN 48 HE21 -0.03 -0.03 -0.08 -0.04 6.97 6.78 2o3uA1 GLN 48 HE22 -0.02 0.11 -0.12 -0.04 7.69 7.63 2o3uA1 THR 49 H -0.21 0.05 0.09 -0.55 8.28 7.67 2o3uA1 THR 49 HA -0.40 0.12 0.39 -0.75 4.39 3.74 2o3uA1 THR 49 HB -0.79 -0.05 0.06 -0.04 4.32 3.49 2o3uA1 THR 49 HG23 -1.32 -0.00 -0.09 -0.04 1.22 -0.23 2o3uA1 TRP 50 H -0.08 0.03 -0.11 -0.55 7.97 7.27 2o3uA1 TRP 50 HA -0.01 0.19 0.66 -0.75 4.62 4.70 2o3uA1 TRP 50 HB2 -0.02 0.03 -0.42 -0.04 3.23 2.78 2o3uA1 TRP 50 HB3 -0.02 -0.13 -0.41 -0.04 3.23 2.64 2o3uA1 TRP 50 HD1 -0.03 0.18 -0.35 -0.04 7.22 6.97 2o3uA1 TRP 50 HE1 -0.06 0.06 -0.01 -0.04 10.20 10.16 2o3uA1 TRP 50 HE3 0.00 -0.03 -0.03 -0.04 7.59 7.49 2o3uA1 TRP 50 HZ2 -0.15 -0.03 -0.02 -0.04 7.44 7.20 2o3uA1 TRP 50 HZ3 0.04 0.07 -0.06 -0.04 7.13 7.14 2o3uA1 TRP 50 HH2 0.17 -0.01 -0.06 -0.04 7.19 7.25 2o3uA1 SER 51 H 0.25 -0.01 0.10 -0.55 8.46 8.25 2o3uA1 SER 51 HA 0.08 0.29 0.79 -0.75 4.49 4.90 2o3uA1 SER 51 HB2 0.04 -0.01 0.15 -0.04 3.95 4.08 2o3uA1 SER 51 HB3 0.05 0.09 0.01 -0.04 3.93 4.04 2o3uA1 GLY 52 H 0.14 0.17 -0.11 -0.55 8.43 8.09 2o3uA1 GLY 52 HA2 0.04 0.16 0.85 -0.51 4.01 4.54 2o3uA1 GLY 52 HA3 0.04 0.03 0.21 -0.51 4.01 3.78 2o3uA1 PRO 53 HA 0.05 0.07 0.40 -0.51 4.44 4.45 2o3uA1 PRO 53 HB2 0.03 0.00 -0.05 -0.04 2.28 2.21 2o3uA1 PRO 53 HB3 0.04 0.07 0.04 -0.04 2.02 2.13 2o3uA1 PRO 53 HG2 0.04 0.01 0.06 -0.04 2.03 2.09 2o3uA1 PRO 53 HG3 0.04 0.06 0.08 -0.04 2.03 2.17 2o3uA1 PRO 53 HD2 0.03 0.04 0.18 -0.04 3.68 3.89 2o3uA1 PRO 53 HD3 0.04 0.16 0.21 -0.04 3.65 4.01 2o3uA1 GLY 54 H 0.06 0.17 -0.06 -0.55 8.43 8.06 2o3uA1 GLY 54 HA2 0.04 -0.01 -0.01 -0.51 4.01 3.51 2o3uA1 GLY 54 HA3 0.08 0.10 -0.44 -0.51 4.01 3.24 2o3uA1 THR 55 H -0.04 0.52 0.17 -0.55 8.28 8.38 2o3uA1 THR 55 HA -0.11 0.01 -0.04 -0.75 4.39 3.50 2o3uA1 THR 55 HB -0.48 -0.09 -0.09 -0.04 4.32 3.62 2o3uA1 THR 55 HG23 -0.27 0.07 0.08 -0.04 1.22 1.06 2o3uA1 THR 56 H 0.04 0.44 0.29 -0.55 8.28 8.50 2o3uA1 THR 56 HA 0.14 0.04 0.46 -0.75 4.39 4.28 2o3uA1 THR 56 HB 0.29 -0.03 0.10 -0.04 4.32 4.64 2o3uA1 THR 56 HG23 0.13 0.06 0.02 -0.04 1.22 1.39 2o3uA1 LYS 57 H 0.13 0.10 0.18 -0.55 8.42 8.27 2o3uA1 LYS 57 HA 0.06 0.01 0.43 -0.75 4.32 4.07 2o3uA1 LYS 57 HB2 -0.03 -0.02 0.08 -0.04 1.87 1.86 2o3uA1 LYS 57 HB3 0.02 0.06 0.16 -0.04 1.79 1.98 2o3uA1 LYS 57 HG2 0.05 0.01 0.10 -0.04 1.46 1.58 2o3uA1 LYS 57 HG3 0.04 0.01 -0.04 -0.04 1.46 1.42 2o3uA1 LYS 57 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.60 2o3uA1 LYS 57 HD3 0.01 0.02 0.02 -0.04 1.68 1.68 2o3uA1 LYS 57 HE2 0.02 0.01 -0.00 -0.04 2.99 2.98 2o3uA1 LYS 57 HE3 0.01 -0.00 -0.05 -0.04 2.99 2.91 2o3uA1 ARG 58 H -0.02 0.11 0.19 -0.55 8.46 8.18 2o3uA1 ARG 58 HA 0.01 -0.03 0.36 -0.75 4.34 3.93 2o3uA1 ARG 58 HB2 0.00 0.27 -0.25 -0.04 1.90 1.88 2o3uA1 ARG 58 HB3 -0.04 -0.09 0.19 -0.04 1.80 1.82 2o3uA1 ARG 58 HG2 -0.05 -0.04 -0.03 -0.04 1.67 1.51 2o3uA1 ARG 58 HG3 -0.03 0.06 -0.09 -0.04 1.67 1.57 2o3uA1 ARG 58 HD2 -0.06 -0.07 0.05 -0.04 3.22 3.10 2o3uA1 ARG 58 HD3 -0.05 -0.00 0.04 -0.04 3.22 3.17 2o3uA1 PHE 59 H 0.40 0.21 -0.15 -0.55 8.34 8.25 2o3uA1 PHE 59 HA -0.05 0.09 0.33 -0.75 4.62 4.24 2o3uA1 PHE 59 HB2 0.13 0.30 0.09 -0.04 3.15 3.63 2o3uA1 PHE 59 HB3 0.13 -0.07 0.09 -0.04 3.06 3.17 2o3uA1 PHE 59 HD2 0.15 -0.00 -0.05 -0.04 7.28 7.33 2o3uA1 PHE 59 HE2 -0.23 0.03 -0.13 -0.04 7.38 7.00 2o3uA1 PHE 59 HZ -1.96 0.02 -0.15 -0.04 7.32 5.18 2o3uA1 PRO 60 HA -1.98 0.10 0.46 -0.51 4.44 2.51 2o3uA1 PRO 60 HB2 -0.37 0.00 0.04 -0.04 2.28 1.91 2o3uA1 PRO 60 HB3 -0.75 0.07 0.06 -0.04 2.02 1.35 2o3uA1 PRO 60 HG2 0.09 0.05 0.06 -0.04 2.03 2.18 2o3uA1 PRO 60 HG3 0.22 0.08 0.06 -0.04 2.03 2.35 2o3uA1 PRO 60 HD2 0.10 -0.01 -0.02 -0.04 3.68 3.71 2o3uA1 PRO 60 HD3 0.36 0.12 0.11 -0.04 3.65 4.21 2o3uA1 GLU 61 H -0.28 0.10 -0.24 -0.55 8.60 7.64 2o3uA1 GLU 61 HA -0.30 0.02 0.30 -0.75 4.29 3.56 2o3uA1 GLU 61 HB2 -0.13 0.10 0.11 -0.04 2.09 2.14 2o3uA1 GLU 61 HB3 -0.13 0.03 0.02 -0.04 1.99 1.86 2o3uA1 GLU 61 HG2 -0.09 0.04 0.02 -0.04 2.34 2.27 2o3uA1 GLU 61 HG3 -0.16 -0.01 0.01 -0.04 2.34 2.15 2o3uA1 THR 62 H -0.25 0.55 -0.15 -0.55 8.28 7.88 2o3uA1 THR 62 HA -0.14 0.00 0.44 -0.75 4.39 3.94 2o3uA1 THR 62 HB -0.18 0.04 0.12 -0.04 4.32 4.26 2o3uA1 THR 62 HG23 -0.07 0.00 -0.11 -0.04 1.22 1.00 2o3uA1 VAL 63 H -0.60 0.59 0.04 -0.55 8.24 7.72 2o3uA1 VAL 63 HA -0.30 0.15 0.54 -0.75 4.13 3.76 2o3uA1 VAL 63 HB -0.80 0.05 0.16 -0.04 2.12 1.49 2o3uA1 VAL 63 HG13 -0.16 -0.02 -0.11 -0.04 0.97 0.63 2o3uA1 VAL 63 HG23 -1.23 0.05 0.02 -0.04 0.95 -0.25 2o3uA1 LEU 64 H -0.44 0.52 -0.18 -0.55 8.37 7.72 2o3uA1 LEU 64 HA -0.10 0.02 0.40 -0.75 4.35 3.91 2o3uA1 LEU 64 HB2 -0.43 0.12 0.10 -0.04 1.64 1.39 2o3uA1 LEU 64 HB3 -0.22 0.07 0.04 -0.04 1.64 1.49 2o3uA1 LEU 64 HG -0.06 -0.05 -0.03 -0.04 1.64 1.46 2o3uA1 LEU 64 HD13 -0.01 -0.02 -0.12 -0.04 0.93 0.74 2o3uA1 LEU 64 HD23 -0.11 -0.01 -0.06 -0.04 0.89 0.68 2o3uA1 ALA 65 H -0.15 0.57 -0.06 -0.55 8.40 8.21 2o3uA1 ALA 65 HA -0.03 -0.01 0.55 -0.75 4.34 4.09 2o3uA1 ALA 65 HB3 -0.05 0.02 0.11 -0.04 1.41 1.45 2o3uA1 ARG 66 H -0.05 0.63 -0.13 -0.55 8.46 8.37 2o3uA1 ARG 66 HA 0.21 0.01 0.58 -0.75 4.34 4.39 2o3uA1 ARG 66 HB2 -0.03 0.11 0.21 -0.04 1.90 2.14 2o3uA1 ARG 66 HB3 0.13 -0.03 -0.06 -0.04 1.80 1.81 2o3uA1 ARG 66 HG2 -0.09 -0.09 0.03 -0.04 1.67 1.48 2o3uA1 ARG 66 HG3 -0.07 0.07 0.07 -0.04 1.67 1.70 2o3uA1 ARG 66 HD2 -0.15 0.05 -0.01 -0.04 3.22 3.08 2o3uA1 ARG 66 HD3 -0.32 0.21 0.05 -0.04 3.22 3.12 2o3uA1 CYS 67 H 0.03 0.53 -0.15 -0.55 8.50 8.36 2o3uA1 CYS 67 HA 0.12 0.02 0.41 -0.75 4.58 4.37 2o3uA1 CYS 67 HB2 0.05 0.05 0.09 -0.04 2.97 3.12 2o3uA1 CYS 67 HB3 0.03 0.05 0.16 -0.04 2.97 3.17 2o3uA1 VAL 68 H 0.03 0.55 -0.11 -0.55 8.24 8.16 2o3uA1 VAL 68 HA 0.03 0.00 0.43 -0.75 4.13 3.84 2o3uA1 VAL 68 HB 0.02 0.08 0.20 -0.04 2.12 2.38 2o3uA1 VAL 68 HG13 0.01 -0.01 -0.09 -0.04 0.97 0.84 2o3uA1 VAL 68 HG23 -0.00 0.04 0.06 -0.04 0.95 1.01 2o3uA1 LYS 69 H 0.08 0.62 -0.09 -0.55 8.42 8.48 2o3uA1 LYS 69 HA 0.03 -0.03 0.30 -0.75 4.32 3.87 2o3uA1 LYS 69 HB2 0.09 0.03 0.15 -0.04 1.87 2.10 2o3uA1 LYS 69 HB3 0.20 0.08 0.18 -0.04 1.79 2.21 2o3uA1 LYS 69 HG2 0.04 0.01 -0.15 -0.04 1.46 1.32 2o3uA1 LYS 69 HG3 0.03 -0.05 0.03 -0.04 1.46 1.43 2o3uA1 LYS 69 HD2 0.08 -0.03 0.00 -0.04 1.69 1.70 2o3uA1 LYS 69 HD3 0.21 0.02 -0.01 -0.04 1.68 1.85 2o3uA1 LYS 69 HE2 0.08 0.02 -0.03 -0.04 2.99 3.02 2o3uA1 LYS 69 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.95 2o3uA1 TYR 70 H 0.19 0.67 -0.11 -0.55 8.29 8.48 2o3uA1 TYR 70 HA -0.10 -0.02 0.35 -0.75 4.56 4.05 2o3uA1 TYR 70 HB2 -0.24 0.07 0.08 -0.04 3.06 2.92 2o3uA1 TYR 70 HB3 -0.04 0.03 0.09 -0.04 2.98 3.02 2o3uA1 TYR 70 HD2 -0.60 0.04 -0.19 -0.04 7.15 6.37 2o3uA1 TYR 70 HE2 -0.30 0.05 -0.17 -0.04 6.85 6.39 2o3uA1 THR 71 H 0.14 0.57 -0.11 -0.55 8.28 8.34 2o3uA1 THR 71 HA 0.13 0.02 0.38 -0.75 4.39 4.17 2o3uA1 THR 71 HB 0.03 0.03 0.08 -0.04 4.32 4.42 2o3uA1 THR 71 HG23 0.07 -0.01 0.08 -0.04 1.22 1.32 2o3uA1 GLU 72 H 0.02 0.50 -0.18 -0.55 8.60 8.39 2o3uA1 GLU 72 HA -0.01 0.03 0.54 -0.75 4.29 4.10 2o3uA1 GLU 72 HB2 -0.02 0.13 0.10 -0.04 2.09 2.26 2o3uA1 GLU 72 HB3 -0.02 -0.08 -0.02 -0.04 1.99 1.82 2o3uA1 GLU 72 HG2 -0.00 -0.06 0.01 -0.04 2.34 2.25 2o3uA1 GLU 72 HG3 0.01 0.12 0.02 -0.04 2.34 2.45 2o3uA1 ILE 73 H -0.09 0.37 -0.16 -0.55 8.25 7.82 2o3uA1 ILE 73 HA -0.16 0.03 0.52 -0.75 4.18 3.81 2o3uA1 ILE 73 HB -0.27 0.10 0.17 -0.04 1.89 1.84 2o3uA1 ILE 73 HG12 -0.15 -0.05 0.02 -0.04 1.49 1.27 2o3uA1 ILE 73 HG13 -0.10 0.01 -0.01 -0.04 1.21 1.06 2o3uA1 ILE 73 HG23 -0.67 -0.03 -0.11 -0.04 0.93 0.08 2o3uA1 ILE 73 HD13 -0.11 -0.02 -0.04 -0.04 0.88 0.67 2o3uA1 HIS 74 H -0.11 0.61 0.01 -0.55 8.41 8.38 2o3uA1 HIS 74 HA -0.12 0.14 0.69 -0.75 4.63 4.58 2o3uA1 HIS 74 HB2 -0.28 0.10 0.17 -0.04 3.26 3.21 2o3uA1 HIS 74 HB3 -0.06 -0.13 0.04 -0.04 3.20 3.00 2o3uA1 HIS 74 HD2 -0.06 -0.03 0.01 -0.04 6.97 6.85 2o3uA1 HIS 74 HE1 -0.66 -0.03 -0.01 -0.04 7.75 7.00 2o3uA1 PRO 75 HA 0.03 0.17 0.30 -0.51 4.44 4.42 2o3uA1 PRO 75 HB2 0.03 -0.02 0.00 -0.04 2.28 2.26 2o3uA1 PRO 75 HB3 0.00 0.07 0.10 -0.04 2.02 2.15 2o3uA1 PRO 75 HG2 0.04 -0.06 0.12 -0.04 2.03 2.10 2o3uA1 PRO 75 HG3 0.00 0.05 0.11 -0.04 2.03 2.16 2o3uA1 PRO 75 HD2 -0.00 0.04 0.29 -0.04 3.68 3.97 2o3uA1 PRO 75 HD3 -0.07 0.39 0.30 -0.04 3.65 4.23 2o3uA1 GLU 76 H 0.10 0.14 -0.14 -0.55 8.60 8.16 2o3uA1 GLU 76 HA 0.11 0.07 0.49 -0.75 4.29 4.21 2o3uA1 GLU 76 HB2 0.11 -0.01 0.14 -0.04 2.09 2.29 2o3uA1 GLU 76 HB3 0.10 -0.00 0.11 -0.04 1.99 2.16 2o3uA1 GLU 76 HG2 0.16 0.06 -0.24 -0.04 2.34 2.28 2o3uA1 GLU 76 HG3 0.13 0.02 -0.00 -0.04 2.34 2.44 2o3uA1 MET 77 H 0.12 0.42 -0.44 -0.55 8.47 8.02 2o3uA1 MET 77 HA -0.02 0.15 0.86 -0.75 4.52 4.76 2o3uA1 MET 77 HB2 0.19 0.17 0.08 -0.04 2.15 2.56 2o3uA1 MET 77 HB3 0.06 -0.06 0.19 -0.04 2.03 2.17 2o3uA1 MET 77 HG2 0.22 -0.06 -0.11 -0.04 2.63 2.63 2o3uA1 MET 77 HG3 0.27 -0.06 -0.02 -0.04 2.56 2.71 2o3uA1 MET 77 HE3 -0.00 0.01 -0.04 -0.04 2.10 2.03 2o3uA1 ARG 78 H 0.09 0.35 -0.27 -0.55 8.46 8.08 2o3uA1 ARG 78 HA 0.02 0.20 0.51 -0.75 4.34 4.32 2o3uA1 ARG 78 HB2 0.08 0.03 0.10 -0.04 1.90 2.06 2o3uA1 ARG 78 HB3 0.05 -0.09 0.06 -0.04 1.80 1.78 2o3uA1 ARG 78 HG2 0.02 0.04 0.06 -0.04 1.67 1.75 2o3uA1 ARG 78 HG3 0.04 0.06 0.13 -0.04 1.67 1.85 2o3uA1 ARG 78 HD2 0.02 -0.08 0.04 -0.04 3.22 3.16 2o3uA1 ARG 78 HD3 0.02 -0.03 0.05 -0.04 3.22 3.21 2o3uA1 HIS 79 H -0.01 0.13 -0.28 -0.55 8.41 7.71 2o3uA1 HIS 79 HA 0.03 0.11 0.55 -0.75 4.63 4.57 2o3uA1 HIS 79 HB2 0.02 -0.04 0.10 -0.04 3.26 3.30 2o3uA1 HIS 79 HB3 0.03 -0.01 0.04 -0.04 3.20 3.22 2o3uA1 HIS 79 HD2 0.02 -0.08 -0.16 -0.04 6.97 6.72 2o3uA1 HIS 79 HE1 0.04 0.09 0.09 -0.04 7.75 7.92 2o3uA1 VAL 80 H -0.28 0.27 -0.43 -0.55 8.24 7.25 2o3uA1 VAL 80 HA -0.12 0.02 0.44 -0.75 4.13 3.71 2o3uA1 VAL 80 HB -0.12 0.25 0.14 -0.04 2.12 2.35 2o3uA1 VAL 80 HG13 -0.02 -0.05 -0.24 -0.04 0.97 0.61 2o3uA1 VAL 80 HG23 -0.33 0.00 0.04 -0.04 0.95 0.61 2o3uA1 ASP 81 H 0.01 0.18 0.19 -0.55 8.40 8.23 2o3uA1 ASP 81 HA 0.02 0.18 0.84 -0.75 4.63 4.92 2o3uA1 ASP 81 HB2 0.03 0.15 0.10 -0.04 2.71 2.95 2o3uA1 ASP 81 HB3 0.03 -0.01 0.20 -0.04 2.70 2.88 2o3uA1 CYS 82 H 0.03 0.27 0.10 -0.55 8.50 8.35 2o3uA1 CYS 82 HA 0.05 0.11 0.21 -0.75 4.58 4.20 2o3uA1 CYS 82 HB2 0.03 0.01 0.08 -0.04 2.97 3.05 2o3uA1 CYS 82 HB3 0.04 0.01 0.02 -0.04 2.97 2.99 2o3uA1 GLN 83 H 0.06 0.13 -0.08 -0.55 8.47 8.03 2o3uA1 GLN 83 HA 0.16 0.10 0.50 -0.75 4.36 4.36 2o3uA1 GLN 83 HB2 0.06 0.04 0.09 -0.04 2.15 2.30 2o3uA1 GLN 83 HB3 0.06 -0.00 0.07 -0.04 2.02 2.10 2o3uA1 GLN 83 HG2 0.07 0.04 -0.03 -0.04 2.40 2.44 2o3uA1 GLN 83 HG3 0.10 -0.01 -0.20 -0.04 2.39 2.24 2o3uA1 GLN 83 HE21 0.28 0.01 -0.01 -0.04 6.97 7.21 2o3uA1 GLN 83 HE22 0.21 -0.00 -0.03 -0.04 7.69 7.83 2o3uA1 SER 84 H 0.06 0.15 -0.20 -0.55 8.46 7.92 2o3uA1 SER 84 HA 0.03 0.04 0.44 -0.75 4.49 4.24 2o3uA1 SER 84 HB2 0.02 0.05 0.00 -0.04 3.95 3.98 2o3uA1 SER 84 HB3 0.02 -0.00 0.07 -0.04 3.93 3.98 2o3uA1 VAL 85 H 0.07 0.32 -0.26 -0.55 8.24 7.82 2o3uA1 VAL 85 HA 0.05 0.07 0.52 -0.75 4.13 4.01 2o3uA1 VAL 85 HB 0.09 0.07 0.10 -0.04 2.12 2.34 2o3uA1 VAL 85 HG13 0.12 -0.00 -0.17 -0.04 0.97 0.87 2o3uA1 VAL 85 HG23 0.03 0.05 -0.10 -0.04 0.95 0.89 2o3uA1 TRP 86 H 0.25 0.66 -0.05 -0.55 7.97 8.28 2o3uA1 TRP 86 HA -0.01 0.01 0.36 -0.75 4.62 4.23 2o3uA1 TRP 86 HB2 -0.08 -0.00 0.09 -0.04 3.23 3.20 2o3uA1 TRP 86 HB3 -0.03 0.10 0.22 -0.04 3.23 3.48 2o3uA1 TRP 86 HD1 -0.03 0.01 -0.06 -0.04 7.22 7.10 2o3uA1 TRP 86 HE1 -0.03 -0.01 -0.05 -0.04 10.20 10.08 2o3uA1 TRP 86 HE3 -0.33 0.04 0.04 -0.04 7.59 7.30 2o3uA1 TRP 86 HZ2 0.03 0.00 -0.00 -0.04 7.44 7.42 2o3uA1 TRP 86 HZ3 -0.88 0.05 -0.09 -0.04 7.13 6.17 2o3uA1 TRP 86 HH2 0.22 -0.01 -0.09 -0.04 7.19 7.27 2o3uA1 ASP 87 H 0.02 0.67 -0.10 -0.55 8.40 8.44 2o3uA1 ASP 87 HA -0.49 -0.02 0.44 -0.75 4.63 3.80 2o3uA1 ASP 87 HB2 -0.05 0.05 0.14 -0.04 2.71 2.82 2o3uA1 ASP 87 HB3 -0.11 -0.02 -0.02 -0.04 2.70 2.52 2o3uA1 ALA 88 H -0.06 0.61 -0.18 -0.55 8.40 8.22 2o3uA1 ALA 88 HA -0.09 0.02 0.45 -0.75 4.34 3.96 2o3uA1 ALA 88 HB3 -0.02 -0.00 -0.08 -0.04 1.41 1.27 2o3uA1 PHE 89 H -0.00 0.54 -0.23 -0.55 8.34 8.10 2o3uA1 PHE 89 HA 0.02 0.00 0.38 -0.75 4.62 4.27 2o3uA1 PHE 89 HB2 -0.06 0.13 0.07 -0.04 3.15 3.25 2o3uA1 PHE 89 HB3 -0.30 0.04 0.10 -0.04 3.06 2.86 2o3uA1 PHE 89 HD2 0.02 -0.00 -0.15 -0.04 7.28 7.10 2o3uA1 PHE 89 HE2 -0.99 -0.02 -0.15 -0.04 7.38 6.19 2o3uA1 PHE 89 HZ -1.81 -0.01 -0.12 -0.04 7.32 5.34 2o3uA1 LYS 90 H -0.72 0.71 -0.02 -0.55 8.42 7.83 2o3uA1 LYS 90 HA -0.72 -0.06 0.39 -0.75 4.32 3.17 2o3uA1 LYS 90 HB2 -1.76 0.17 0.15 -0.04 1.87 0.39 2o3uA1 LYS 90 HB3 -0.64 0.12 0.11 -0.04 1.79 1.34 2o3uA1 LYS 90 HG2 -0.42 -0.02 -0.03 -0.04 1.46 0.95 2o3uA1 LYS 90 HG3 -0.50 -0.07 0.04 -0.04 1.46 0.89 2o3uA1 LYS 90 HD2 0.03 -0.03 -0.01 -0.04 1.69 1.64 2o3uA1 LYS 90 HD3 -0.04 -0.03 -0.02 -0.04 1.68 1.54 2o3uA1 LYS 90 HE2 -0.55 0.03 -0.02 -0.04 2.99 2.41 2o3uA1 LYS 90 HE3 -0.24 0.03 -0.02 -0.04 2.99 2.72 2o3uA1 GLY 91 H -0.28 0.56 -0.22 -0.55 8.43 7.94 2o3uA1 GLY 91 HA2 -0.21 -0.02 0.34 -0.51 4.01 3.61 2o3uA1 GLY 91 HA3 -0.17 0.04 0.31 -0.51 4.01 3.69 2o3uA1 ALA 92 H -0.13 0.35 -0.64 -0.55 8.40 7.43 2o3uA1 ALA 92 HA -0.19 0.14 0.59 -0.75 4.34 4.13 2o3uA1 ALA 92 HB3 -0.47 0.02 -0.03 -0.04 1.41 0.88 2o3uA1 PHE 93 H -0.26 0.24 -0.07 -0.55 8.34 7.69 2o3uA1 PHE 93 HA -0.01 0.19 0.87 -0.75 4.62 4.91 2o3uA1 PHE 93 HB2 0.11 -0.13 0.02 -0.04 3.15 3.11 2o3uA1 PHE 93 HB3 0.17 0.03 -0.25 -0.04 3.06 2.97 2o3uA1 PHE 93 HD2 0.20 -0.02 -0.25 -0.04 7.28 7.17 2o3uA1 PHE 93 HE2 0.14 0.00 -0.27 -0.04 7.38 7.21 2o3uA1 PHE 93 HZ 0.35 -0.04 -0.10 -0.04 7.32 7.49 2o3uA1 ILE 94 H -0.60 0.40 0.16 -0.55 8.25 7.66 2o3uA1 ILE 94 HA -0.19 -0.04 0.56 -0.75 4.18 3.75 2o3uA1 ILE 94 HB -0.39 0.19 0.12 -0.04 1.89 1.77 2o3uA1 ILE 94 HG12 -1.15 -0.03 0.06 -0.04 1.49 0.34 2o3uA1 ILE 94 HG13 -0.37 -0.04 0.02 -0.04 1.21 0.78 2o3uA1 ILE 94 HG23 -0.14 -0.02 -0.12 -0.04 0.93 0.61 2o3uA1 ILE 94 HD13 -0.08 0.03 -0.11 -0.04 0.88 0.68 2o3uA1 SER 95 H -0.03 0.17 0.32 -0.55 8.46 8.38 2o3uA1 SER 95 HA -0.04 0.25 0.45 -0.75 4.49 4.39 2o3uA1 SER 95 HB2 -0.07 0.35 0.06 -0.04 3.95 4.25 2o3uA1 SER 95 HB3 -0.08 -0.11 0.21 -0.04 3.93 3.91 2o3uA1 LYS 96 H 0.07 0.28 -0.31 -0.55 8.42 7.91 2o3uA1 LYS 96 HA 0.26 0.09 0.80 -0.75 4.32 4.71 2o3uA1 LYS 96 HB2 0.08 0.08 -0.32 -0.04 1.87 1.67 2o3uA1 LYS 96 HB3 0.11 0.02 -0.19 -0.04 1.79 1.70 2o3uA1 LYS 96 HG2 0.08 -0.06 -0.08 -0.04 1.46 1.37 2o3uA1 LYS 96 HG3 0.05 0.04 -0.47 -0.04 1.46 1.04 2o3uA1 LYS 96 HD2 -0.02 -0.03 -0.51 -0.04 1.69 1.09 2o3uA1 LYS 96 HD3 0.00 0.02 -0.12 -0.04 1.68 1.54 2o3uA1 LYS 96 HE2 -0.00 -0.11 -0.04 -0.04 2.99 2.79 2o3uA1 LYS 96 HE3 -0.03 0.02 -0.08 -0.04 2.99 2.85 2o3uA1 HIS 97 H 0.34 0.16 0.10 -0.55 8.41 8.48 2o3uA1 HIS 97 HA 0.18 0.05 0.49 -0.75 4.63 4.60 2o3uA1 HIS 97 HB2 -0.19 0.05 0.17 -0.04 3.26 3.25 2o3uA1 HIS 97 HB3 -0.05 -0.01 0.14 -0.04 3.20 3.24 2o3uA1 HIS 97 HD2 -0.13 0.02 0.04 -0.04 6.97 6.85 2o3uA1 HIS 97 HE1 0.36 0.05 -0.05 -0.04 7.75 8.07 2o3uA1 PRO 98 HA -0.01 0.14 0.43 -0.51 4.44 4.49 2o3uA1 PRO 98 HB2 -0.41 -0.03 0.22 -0.04 2.28 2.02 2o3uA1 PRO 98 HB3 -0.09 -0.02 0.23 -0.04 2.02 2.10 2o3uA1 PRO 98 HG2 -0.38 -0.01 0.02 -0.04 2.03 1.62 2o3uA1 PRO 98 HG3 0.04 0.20 0.17 -0.04 2.03 2.39 2o3uA1 PRO 98 HD2 -0.54 0.02 0.22 -0.04 3.68 3.34 2o3uA1 PRO 98 HD3 -0.03 0.19 0.22 -0.04 3.65 3.99 2o3uA1 CYS 99 H 0.47 0.00 -0.64 -0.55 8.50 7.78 2o3uA1 CYS 99 HA -0.08 0.16 0.55 -0.75 4.58 4.46 2o3uA1 CYS 99 HB2 0.19 -0.01 -0.03 -0.04 2.97 3.07 2o3uA1 CYS 99 HB3 0.00 0.01 0.08 -0.04 2.97 3.02 2o3uA1 ASP 100 H 0.10 0.52 -0.10 -0.55 8.40 8.38 2o3uA1 ASP 100 HA -0.01 0.21 0.91 -0.75 4.63 4.99 2o3uA1 ASP 100 HB2 -0.10 -0.08 -0.06 -0.04 2.71 2.43 2o3uA1 ASP 100 HB3 0.02 -0.02 0.18 -0.04 2.70 2.83 2o3uA1 ILE 101 H 0.02 0.57 -0.08 -0.55 8.25 8.22 2o3uA1 ILE 101 HA 0.03 0.12 0.63 -0.75 4.18 4.21 2o3uA1 ILE 101 HB 0.07 -0.02 -0.34 -0.04 1.89 1.56 2o3uA1 ILE 101 HG12 0.03 0.01 -0.04 -0.04 1.49 1.45 2o3uA1 ILE 101 HG13 0.06 -0.13 -0.11 -0.04 1.21 0.99 2o3uA1 ILE 101 HG23 0.10 0.03 -0.14 -0.04 0.93 0.88 2o3uA1 ILE 101 HD13 0.09 0.05 -0.11 -0.04 0.88 0.87 2o3uA1 THR 102 H 0.02 0.18 0.19 -0.55 8.28 8.13 2o3uA1 THR 102 HA 0.04 0.27 0.92 -0.75 4.39 4.87 2o3uA1 THR 102 HB 0.02 -0.05 0.15 -0.04 4.32 4.39 2o3uA1 THR 102 HG23 0.01 0.07 -0.13 -0.04 1.22 1.13 2o3uA1 GLU 103 H 0.04 0.21 0.14 -0.55 8.60 8.45 2o3uA1 GLU 103 HA 0.14 0.14 0.44 -0.75 4.29 4.25 2o3uA1 GLU 103 HB2 0.02 0.01 0.05 -0.04 2.09 2.13 2o3uA1 GLU 103 HB3 0.02 0.06 0.04 -0.04 1.99 2.07 2o3uA1 GLU 103 HG2 0.03 -0.03 0.03 -0.04 2.34 2.33 2o3uA1 GLU 103 HG3 0.01 0.02 0.06 -0.04 2.34 2.40 2o3uA1 GLU 104 H 0.03 0.08 -0.12 -0.55 8.60 8.04 2o3uA1 GLU 104 HA 0.02 0.10 0.37 -0.75 4.29 4.02 2o3uA1 GLU 104 HB2 0.00 -0.01 0.03 -0.04 2.09 2.07 2o3uA1 GLU 104 HB3 -0.00 0.07 0.01 -0.04 1.99 2.02 2o3uA1 GLU 104 HG2 0.00 0.06 0.02 -0.04 2.34 2.37 2o3uA1 GLU 104 HG3 0.01 0.02 0.02 -0.04 2.34 2.34 2o3uA1 ASP 105 H -0.00 0.14 -0.45 -0.55 8.40 7.54 2o3uA1 ASP 105 HA -0.07 0.08 0.39 -0.75 4.63 4.27 2o3uA1 ASP 105 HB2 -0.16 0.14 0.16 -0.04 2.71 2.80 2o3uA1 ASP 105 HB3 -0.23 0.19 0.19 -0.04 2.70 2.81 2o3uA1 TYR 106 H 0.09 0.32 -0.41 -0.55 8.29 7.73 2o3uA1 TYR 106 HA -0.02 0.15 0.60 -0.75 4.56 4.53 2o3uA1 TYR 106 HB2 -0.03 0.13 0.07 -0.04 3.06 3.19 2o3uA1 TYR 106 HB3 -0.06 -0.08 0.09 -0.04 2.98 2.88 2o3uA1 TYR 106 HD2 -0.03 0.01 -0.07 -0.04 7.15 7.02 2o3uA1 TYR 106 HE2 0.02 -0.03 -0.09 -0.04 6.85 6.71 2o3uA1 GLN 107 H 0.03 0.44 -0.35 -0.55 8.47 8.04 2o3uA1 GLN 107 HA 0.02 0.00 0.43 -0.75 4.36 4.06 2o3uA1 GLN 107 HB2 0.00 0.23 0.16 -0.04 2.15 2.50 2o3uA1 GLN 107 HB3 0.00 -0.04 -0.02 -0.04 2.02 1.93 2o3uA1 GLN 107 HG2 0.02 -0.01 0.01 -0.04 2.40 2.38 2o3uA1 GLN 107 HG3 0.00 -0.02 0.01 -0.04 2.39 2.34 2o3uA1 GLN 107 HE21 -0.01 0.00 -0.10 -0.04 6.97 6.82 2o3uA1 GLN 107 HE22 0.02 0.14 -0.17 -0.04 7.69 7.64 2o3uA1 PRO 108 HA -0.01 0.06 0.54 -0.51 4.44 4.52 2o3uA1 PRO 108 HB2 -0.03 0.07 -0.03 -0.04 2.28 2.25 2o3uA1 PRO 108 HB3 -0.02 -0.00 0.06 -0.04 2.02 2.01 2o3uA1 PRO 108 HG2 -0.04 0.12 0.03 -0.04 2.03 2.10 2o3uA1 PRO 108 HG3 -0.02 -0.00 0.03 -0.04 2.03 2.00 2o3uA1 PRO 108 HD2 -0.02 0.28 -0.14 -0.04 3.68 3.76 2o3uA1 PRO 108 HD3 -0.01 0.15 0.08 -0.04 3.65 3.82 2o3uA1 LEU 109 H 0.01 0.25 -0.40 -0.55 8.37 7.68 2o3uA1 LEU 109 HA -0.00 0.06 0.52 -0.75 4.35 4.17 2o3uA1 LEU 109 HB2 -0.02 0.03 -0.22 -0.04 1.64 1.39 2o3uA1 LEU 109 HB3 0.06 0.12 0.04 -0.04 1.64 1.82 2o3uA1 LEU 109 HG -0.05 -0.02 -0.23 -0.04 1.64 1.29 2o3uA1 LEU 109 HD13 0.02 -0.01 -0.03 -0.04 0.93 0.87 2o3uA1 LEU 109 HD23 -0.43 -0.00 -0.07 -0.04 0.89 0.34 2o3uA1 MET 110 H 0.01 0.55 -0.06 -0.55 8.47 8.43 2o3uA1 MET 110 HA -0.04 -0.00 0.25 -0.75 4.52 3.97 2o3uA1 MET 110 HB2 -0.01 0.08 0.10 -0.04 2.15 2.28 2o3uA1 MET 110 HB3 -0.03 -0.02 -0.04 -0.04 2.03 1.89 2o3uA1 MET 110 HG2 -0.01 0.27 -0.06 -0.04 2.63 2.79 2o3uA1 MET 110 HG3 -0.04 -0.04 -0.10 -0.04 2.56 2.34 2o3uA1 MET 110 HE3 -0.22 -0.03 -0.12 -0.04 2.10 1.69 2o3uA1 LYS 111 H 0.00 0.45 -0.27 -0.55 8.42 8.05 2o3uA1 LYS 111 HA 0.01 0.03 0.38 -0.75 4.32 3.98 2o3uA1 LYS 111 HB2 0.00 0.06 0.10 -0.04 1.87 1.99 2o3uA1 LYS 111 HB3 0.01 0.07 0.10 -0.04 1.79 1.93 2o3uA1 LYS 111 HG2 0.02 0.01 -0.14 -0.04 1.46 1.31 2o3uA1 LYS 111 HG3 0.01 -0.02 0.02 -0.04 1.46 1.43 2o3uA1 LYS 111 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.61 2o3uA1 LYS 111 HD3 0.01 0.00 -0.01 -0.04 1.68 1.64 2o3uA1 LYS 111 HE2 0.01 0.01 -0.04 -0.04 2.99 2.92 2o3uA1 LYS 111 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.92 2o3uA1 LEU 112 H 0.01 0.37 -0.19 -0.55 8.37 8.01 2o3uA1 LEU 112 HA 0.04 0.04 0.38 -0.75 4.35 4.06 2o3uA1 LEU 112 HB2 0.02 0.06 0.11 -0.04 1.64 1.78 2o3uA1 LEU 112 HB3 0.02 -0.08 0.02 -0.04 1.64 1.57 2o3uA1 LEU 112 HG 0.01 0.07 0.06 -0.04 1.64 1.74 2o3uA1 LEU 112 HD13 0.01 -0.05 -0.14 -0.04 0.93 0.71 2o3uA1 LEU 112 HD23 0.03 -0.02 -0.01 -0.04 0.89 0.85 2o3uA1 GLY 113 H 0.00 0.44 -0.37 -0.55 8.43 7.95 2o3uA1 GLY 113 HA2 -0.01 0.06 0.53 -0.51 4.01 4.08 2o3uA1 GLY 113 HA3 -0.02 -0.10 0.26 -0.51 4.01 3.64 2o3uA1 THR 114 H 0.03 0.32 -0.54 -0.55 8.28 7.55 2o3uA1 THR 114 HA 0.02 -0.03 0.39 -0.75 4.39 4.01 2o3uA1 THR 114 HB 0.06 -0.03 0.03 -0.04 4.32 4.34 2o3uA1 THR 114 HG23 0.02 -0.03 -0.05 -0.04 1.22 1.11 2o3uA1 GLN 115 H 0.04 0.20 0.17 -0.55 8.47 8.32 2o3uA1 GLN 115 HA 0.08 0.08 0.68 -0.75 4.36 4.44 2o3uA1 GLN 115 HB2 0.04 0.16 -0.28 -0.04 2.15 2.03 2o3uA1 GLN 115 HB3 0.05 -0.09 0.01 -0.04 2.02 1.95 2o3uA1 GLN 115 HG2 0.08 0.12 -0.31 -0.04 2.40 2.24 2o3uA1 GLN 115 HG3 0.10 0.02 0.01 -0.04 2.39 2.48 2o3uA1 GLN 115 HE21 0.27 0.01 0.04 -0.04 6.97 7.25 2o3uA1 GLN 115 HE22 0.21 0.08 -0.02 -0.04 7.69 7.92 2o3uA1 THR 116 H 0.05 0.16 0.10 -0.55 8.28 8.04 2o3uA1 THR 116 HA -0.00 0.11 0.74 -0.75 4.39 4.49 2o3uA1 THR 116 HB 0.02 -0.02 0.13 -0.04 4.32 4.40 2o3uA1 THR 116 HG23 -0.02 0.00 -0.13 -0.04 1.22 1.03 2o3uA1 VAL 117 H -0.05 0.26 0.16 -0.55 8.24 8.06 2o3uA1 VAL 117 HA -0.30 0.19 0.72 -0.75 4.13 3.98 2o3uA1 VAL 117 HB -0.22 0.06 -0.14 -0.04 2.12 1.79 2o3uA1 VAL 117 HG13 0.09 -0.00 -0.19 -0.04 0.97 0.83 2o3uA1 VAL 117 HG23 -0.04 0.01 -0.01 -0.04 0.95 0.87 2o3uA1 PRO 118 HA -0.08 0.00 0.54 -0.51 4.44 4.39 2o3uA1 PRO 118 HB2 -0.08 -0.00 0.10 -0.04 2.28 2.25 2o3uA1 PRO 118 HB3 -0.03 0.03 0.07 -0.04 2.02 2.04 2o3uA1 PRO 118 HG2 -0.09 0.10 0.04 -0.04 2.03 2.04 2o3uA1 PRO 118 HG3 -0.07 0.04 0.04 -0.04 2.03 1.99 2o3uA1 PRO 118 HD2 -0.99 0.10 0.12 -0.04 3.68 2.87 2o3uA1 PRO 118 HD3 -0.34 0.18 0.08 -0.04 3.65 3.53 2o3uA1 CYS 119 H -0.06 0.12 0.25 -0.55 8.50 8.27 2o3uA1 CYS 119 HA -0.11 0.15 0.16 -0.75 4.58 4.03 2o3uA1 CYS 119 HB2 -0.07 0.15 0.16 -0.04 2.97 3.17 2o3uA1 CYS 119 HB3 -0.06 0.06 0.21 -0.04 2.97 3.14 2o3uA1 ASN 120 H -0.02 0.01 -0.27 -0.55 8.53 7.70 2o3uA1 ASN 120 HA -0.00 0.42 0.70 -0.75 4.76 5.12 2o3uA1 ASN 120 HB2 0.03 -0.02 0.22 -0.04 2.88 3.07 2o3uA1 ASN 120 HB3 0.00 -0.05 0.02 -0.04 2.79 2.72 2o3uA1 ASN 120 HD21 0.04 -0.00 -0.02 -0.04 7.03 7.00 2o3uA1 ASN 120 HD22 0.04 -0.02 0.02 -0.04 7.74 7.75 2o3uA1 LYS 121 H 0.00 0.44 -0.37 -0.55 8.42 7.94 2o3uA1 LYS 121 HA 0.13 0.22 0.85 -0.75 4.32 4.76 2o3uA1 LYS 121 HB2 0.07 0.06 0.05 -0.04 1.87 2.00 2o3uA1 LYS 121 HB3 0.22 -0.03 0.18 -0.04 1.79 2.11 2o3uA1 LYS 121 HG2 0.11 0.11 -0.06 -0.04 1.46 1.59 2o3uA1 LYS 121 HG3 0.07 -0.17 -0.32 -0.04 1.46 0.99 2o3uA1 LYS 121 HD2 0.10 -0.07 -0.03 -0.04 1.69 1.65 2o3uA1 LYS 121 HD3 0.15 0.14 -0.04 -0.04 1.68 1.89 2o3uA1 LYS 121 HE2 0.06 -0.09 -0.03 -0.04 2.99 2.88 2o3uA1 LYS 121 HE3 0.08 0.02 -0.01 -0.04 2.99 3.04 2o3uA1 ILE 122 H 0.03 0.25 -0.07 -0.55 8.25 7.91 2o3uA1 ILE 122 HA 0.18 0.14 0.67 -0.75 4.18 4.41 2o3uA1 ILE 122 HB -0.12 0.07 0.15 -0.04 1.89 1.94 2o3uA1 ILE 122 HG12 -0.37 -0.05 -0.11 -0.04 1.49 0.92 2o3uA1 ILE 122 HG13 -0.13 0.01 -0.20 -0.04 1.21 0.86 2o3uA1 ILE 122 HG23 -0.23 -0.02 -0.19 -0.04 0.93 0.45 2o3uA1 ILE 122 HD13 -0.43 0.05 -0.13 -0.04 0.88 0.34 2o3uA1 LEU 123 H 0.33 0.86 0.37 -0.55 8.37 9.38 2o3uA1 LEU 123 HA 0.06 0.23 0.94 -0.75 4.35 4.82 2o3uA1 LEU 123 HB2 0.16 0.03 -0.08 -0.04 1.64 1.71 2o3uA1 LEU 123 HB3 0.31 -0.06 -0.08 -0.04 1.64 1.76 2o3uA1 LEU 123 HG 0.21 0.06 -0.27 -0.04 1.64 1.60 2o3uA1 LEU 123 HD13 -0.28 -0.01 -0.18 -0.04 0.93 0.42 2o3uA1 LEU 123 HD23 0.29 -0.04 -0.09 -0.04 0.89 1.01 2o3uA1 LEU 124 H 0.03 0.81 0.31 -0.55 8.37 8.97 2o3uA1 LEU 124 HA 0.10 0.04 0.79 -0.75 4.35 4.52 2o3uA1 LEU 124 HB2 -0.08 0.00 0.09 -0.04 1.64 1.62 2o3uA1 LEU 124 HB3 0.03 -0.10 0.15 -0.04 1.64 1.68 2o3uA1 LEU 124 HG 0.05 0.12 -0.05 -0.04 1.64 1.72 2o3uA1 LEU 124 HD13 0.19 0.00 -0.08 -0.04 0.93 1.00 2o3uA1 LEU 124 HD23 0.19 0.01 -0.12 -0.04 0.89 0.93 2o3uA1 TRP 125 H -0.48 0.23 0.25 -0.55 7.97 7.42 2o3uA1 TRP 125 HA -0.20 0.21 0.40 -0.75 4.62 4.28 2o3uA1 TRP 125 HB2 -0.09 -0.11 0.03 -0.04 3.23 3.02 2o3uA1 TRP 125 HB3 -0.06 0.15 0.09 -0.04 3.23 3.36 2o3uA1 TRP 125 HD1 0.05 0.18 -0.25 -0.04 7.22 7.16 2o3uA1 TRP 125 HE1 0.09 -0.04 -0.01 -0.04 10.20 10.20 2o3uA1 TRP 125 HE3 -0.08 -0.15 -0.39 -0.04 7.59 6.93 2o3uA1 TRP 125 HZ2 -0.11 0.08 -0.01 -0.04 7.44 7.36 2o3uA1 TRP 125 HZ3 -0.10 -0.09 0.02 -0.04 7.13 6.92 2o3uA1 TRP 125 HH2 -0.20 0.07 0.01 -0.04 7.19 7.04 2o3uA1 SER 126 H 0.24 0.56 0.20 -0.55 8.46 8.92 2o3uA1 SER 126 HA 0.08 0.01 0.72 -0.75 4.49 4.54 2o3uA1 SER 126 HB2 -0.09 0.06 -0.19 -0.04 3.95 3.70 2o3uA1 SER 126 HB3 0.02 0.08 0.15 -0.04 3.93 4.15 2o3uA1 ARG 127 H 0.36 0.16 0.16 -0.55 8.46 8.58 2o3uA1 ARG 127 HA 0.17 0.04 0.37 -0.75 4.34 4.16 2o3uA1 ARG 127 HB2 0.08 0.13 -0.07 -0.04 1.90 2.00 2o3uA1 ARG 127 HB3 0.06 0.03 0.28 -0.04 1.80 2.13 2o3uA1 ARG 127 HG2 0.05 0.05 0.05 -0.04 1.67 1.79 2o3uA1 ARG 127 HG3 0.08 0.02 0.10 -0.04 1.67 1.83 2o3uA1 ARG 127 HD2 0.08 -0.20 -0.03 -0.04 3.22 3.03 2o3uA1 ARG 127 HD3 0.05 0.10 -0.05 -0.04 3.22 3.28 2o3uA1 ILE 128 H 0.22 0.03 -0.36 -0.55 8.25 7.59 2o3uA1 ILE 128 HA -0.10 0.14 0.62 -0.75 4.18 4.08 2o3uA1 ILE 128 HB 0.01 0.12 -0.31 -0.04 1.89 1.67 2o3uA1 ILE 128 HG12 -0.01 0.05 -0.05 -0.04 1.49 1.44 2o3uA1 ILE 128 HG13 -0.08 -0.21 0.06 -0.04 1.21 0.93 2o3uA1 ILE 128 HG23 0.06 0.00 -0.26 -0.04 0.93 0.69 2o3uA1 ILE 128 HD13 -0.01 0.03 0.02 -0.04 0.88 0.87 2o3uA1 LYS 129 H -0.52 0.18 -0.01 -0.55 8.42 7.52 2o3uA1 LYS 129 HA -2.14 0.09 0.31 -0.75 4.32 1.83 2o3uA1 LYS 129 HB2 -1.70 -0.03 0.07 -0.04 1.87 0.17 2o3uA1 LYS 129 HB3 -0.58 0.01 0.09 -0.04 1.79 1.27 2o3uA1 LYS 129 HG2 -0.45 0.07 -0.23 -0.04 1.46 0.81 2o3uA1 LYS 129 HG3 -1.16 -0.00 -0.02 -0.04 1.46 0.23 2o3uA1 LYS 129 HD2 0.05 0.02 -0.02 -0.04 1.69 1.71 2o3uA1 LYS 129 HD3 -0.17 -0.05 0.00 -0.04 1.68 1.42 2o3uA1 LYS 129 HE2 -0.06 0.00 -0.04 -0.04 2.99 2.85 2o3uA1 LYS 129 HE3 0.07 0.07 -0.07 -0.04 2.99 3.02 2o3uA1 ASP 130 H -0.32 0.07 -0.14 -0.55 8.40 7.46 2o3uA1 ASP 130 HA -0.17 0.14 0.37 -0.75 4.63 4.21 2o3uA1 ASP 130 HB2 -0.11 -0.05 0.07 -0.04 2.71 2.58 2o3uA1 ASP 130 HB3 -0.06 0.09 -0.05 -0.04 2.70 2.64 2o3uA1 LEU 131 H -0.13 0.08 -0.18 -0.55 8.37 7.59 2o3uA1 LEU 131 HA 0.04 0.10 0.43 -0.75 4.35 4.16 2o3uA1 LEU 131 HB2 -0.02 -0.05 0.07 -0.04 1.64 1.60 2o3uA1 LEU 131 HB3 0.01 0.06 -0.04 -0.04 1.64 1.64 2o3uA1 LEU 131 HG 0.06 -0.01 -0.01 -0.04 1.64 1.64 2o3uA1 LEU 131 HD13 0.11 0.01 -0.07 -0.04 0.93 0.94 2o3uA1 LEU 131 HD23 0.15 0.01 0.01 -0.04 0.89 1.02 2o3uA1 ALA 132 H -0.22 0.34 -0.16 -0.55 8.40 7.81 2o3uA1 ALA 132 HA 0.13 0.05 0.36 -0.75 4.34 4.14 2o3uA1 ALA 132 HB3 -0.29 0.02 0.04 -0.04 1.41 1.14 2o3uA1 HIS 133 H -0.21 0.40 -0.28 -0.55 8.41 7.77 2o3uA1 HIS 133 HA 0.06 0.03 0.36 -0.75 4.63 4.32 2o3uA1 HIS 133 HB2 -0.06 0.08 0.08 -0.04 3.26 3.32 2o3uA1 HIS 133 HB3 0.01 0.04 -0.06 -0.04 3.20 3.15 2o3uA1 HIS 133 HD2 0.06 -0.03 -0.20 -0.04 6.97 6.75 2o3uA1 HIS 133 HE1 0.00 -0.02 -0.06 -0.04 7.75 7.63 2o3uA1 GLN 134 H 0.09 0.47 -0.02 -0.55 8.47 8.47 2o3uA1 GLN 134 HA 0.06 0.07 0.50 -0.75 4.36 4.24 2o3uA1 GLN 134 HB2 0.09 -0.01 0.15 -0.04 2.15 2.33 2o3uA1 GLN 134 HB3 0.06 -0.00 0.03 -0.04 2.02 2.06 2o3uA1 GLN 134 HG2 0.04 0.00 0.02 -0.04 2.40 2.42 2o3uA1 GLN 134 HG3 0.04 0.21 0.10 -0.04 2.39 2.70 2o3uA1 GLN 134 HE21 0.01 -0.04 -0.06 -0.04 6.97 6.83 2o3uA1 GLN 134 HE22 0.02 0.03 -0.04 -0.04 7.69 7.66 2o3uA1 PHE 135 H 0.28 0.66 -0.15 -0.55 8.34 8.57 2o3uA1 PHE 135 HA 0.03 0.02 0.41 -0.75 4.62 4.33 2o3uA1 PHE 135 HB2 0.27 -0.06 0.05 -0.04 3.15 3.37 2o3uA1 PHE 135 HB3 0.19 0.17 0.14 -0.04 3.06 3.52 2o3uA1 PHE 135 HD2 0.09 0.01 -0.09 -0.04 7.28 7.25 2o3uA1 PHE 135 HE2 0.15 0.03 -0.14 -0.04 7.38 7.38 2o3uA1 PHE 135 HZ 0.37 0.06 -0.13 -0.04 7.32 7.59 2o3uA1 THR 136 H 0.23 0.45 -0.08 -0.55 8.28 8.32 2o3uA1 THR 136 HA -0.26 -0.07 0.36 -0.75 4.39 3.67 2o3uA1 THR 136 HB -0.02 0.17 0.12 -0.04 4.32 4.55 2o3uA1 THR 136 HG23 0.31 -0.01 -0.16 -0.04 1.22 1.32 2o3uA1 GLN 137 H 0.01 0.34 -0.46 -0.55 8.47 7.81 2o3uA1 GLN 137 HA -0.05 0.04 0.57 -0.75 4.36 4.17 2o3uA1 GLN 137 HB2 0.01 0.16 0.19 -0.04 2.15 2.47 2o3uA1 GLN 137 HB3 -0.02 -0.04 -0.01 -0.04 2.02 1.91 2o3uA1 GLN 137 HG2 0.03 0.17 0.04 -0.04 2.40 2.60 2o3uA1 GLN 137 HG3 0.02 -0.10 -0.01 -0.04 2.39 2.25 2o3uA1 GLN 137 HE21 -0.01 0.01 -0.02 -0.04 6.97 6.91 2o3uA1 GLN 137 HE22 -0.01 -0.04 -0.06 -0.04 7.69 7.55 2o3uA1 VAL 138 H -0.14 0.40 -0.25 -0.55 8.24 7.71 2o3uA1 VAL 138 HA -0.08 0.03 0.29 -0.75 4.13 3.61 2o3uA1 VAL 138 HB -0.22 0.04 0.14 -0.04 2.12 2.03 2o3uA1 VAL 138 HG13 -0.11 -0.01 -0.27 -0.04 0.97 0.54 2o3uA1 VAL 138 HG23 -0.08 0.04 0.05 -0.04 0.95 0.91 2o3uA1 GLN 139 H -0.19 0.00 -0.05 -0.55 8.47 7.69 2o3uA1 GLN 139 HA -0.08 0.19 0.39 -0.75 4.36 4.10 2o3uA1 GLN 139 HB2 -0.05 -0.01 0.17 -0.04 2.15 2.21 2o3uA1 GLN 139 HB3 -0.07 0.14 0.02 -0.04 2.02 2.07 2o3uA1 GLN 139 HG2 -0.14 -0.08 -0.12 -0.04 2.40 2.02 2o3uA1 GLN 139 HG3 -0.08 -0.03 -0.09 -0.04 2.39 2.15 2o3uA1 GLN 139 HE21 -0.03 -0.01 0.01 -0.04 6.97 6.90 2o3uA1 GLN 139 HE22 -0.03 -0.02 0.02 -0.04 7.69 7.61 2o3uA1 ARG 140 H -0.13 0.32 -0.05 -0.55 8.46 8.05 2o3uA1 ARG 140 HA -0.15 0.19 0.47 -0.75 4.34 4.10 2o3uA1 ARG 140 HB2 -0.02 0.07 0.20 -0.04 1.90 2.11 2o3uA1 ARG 140 HB3 -0.14 -0.01 0.16 -0.04 1.80 1.77 2o3uA1 ARG 140 HG2 -0.14 -0.03 0.02 -0.04 1.67 1.49 2o3uA1 ARG 140 HG3 -0.12 0.08 0.03 -0.04 1.67 1.61 2o3uA1 ARG 140 HD2 -0.07 0.00 -0.08 -0.04 3.22 3.03 2o3uA1 ARG 140 HD3 -0.06 -0.02 -0.41 -0.04 3.22 2.69 2o3uA1 ASP 141 H -0.21 0.02 -0.10 -0.55 8.40 7.56 2o3uA1 ASP 141 HA 0.00 0.15 0.47 -0.75 4.63 4.50 2o3uA1 ASP 141 HB2 -0.47 -0.06 0.02 -0.04 2.71 2.15 2o3uA1 ASP 141 HB3 0.05 -0.01 -0.04 -0.04 2.70 2.66 2o3uA1 MET 142 H 0.01 0.12 -0.13 -0.55 8.47 7.91 2o3uA1 MET 142 HA 0.29 0.24 0.64 -0.75 4.52 4.93 2o3uA1 MET 142 HB2 0.41 -0.16 -0.23 -0.04 2.15 2.13 2o3uA1 MET 142 HB3 0.29 0.00 -0.07 -0.04 2.03 2.21 2o3uA1 MET 142 HG2 0.18 0.09 -0.06 -0.04 2.63 2.81 2o3uA1 MET 142 HG3 0.26 0.03 -0.63 -0.04 2.56 2.18 2o3uA1 MET 142 HE3 -0.19 -0.00 -0.11 -0.04 2.10 1.76 2o3uA1 PHE 143 H 0.44 0.65 0.33 -0.55 8.34 9.21 2o3uA1 PHE 143 HA 0.20 0.13 0.93 -0.75 4.62 5.13 2o3uA1 PHE 143 HB2 0.23 0.05 0.02 -0.04 3.15 3.42 2o3uA1 PHE 143 HB3 0.33 0.03 -0.14 -0.04 3.06 3.24 2o3uA1 PHE 143 HD2 0.15 -0.04 -0.26 -0.04 7.28 7.10 2o3uA1 PHE 143 HE2 0.10 0.04 -0.05 -0.04 7.38 7.43 2o3uA1 PHE 143 HZ 0.11 -0.01 0.00 -0.04 7.32 7.38 2o3uA1 THR 144 H 0.28 0.12 0.11 -0.55 8.28 8.25 2o3uA1 THR 144 HA 0.48 0.48 0.99 -0.75 4.39 5.59 2o3uA1 THR 144 HB 0.60 -0.09 0.15 -0.04 4.32 4.94 2o3uA1 THR 144 HG23 0.42 0.04 -0.13 -0.04 1.22 1.51 2o3uA1 LEU 145 H 0.02 0.19 0.14 -0.55 8.37 8.18 2o3uA1 LEU 145 HA -1.09 0.18 0.40 -0.75 4.35 3.08 2o3uA1 LEU 145 HB2 -0.80 0.09 0.10 -0.04 1.64 0.99 2o3uA1 LEU 145 HB3 -0.06 -0.07 0.12 -0.04 1.64 1.59 2o3uA1 LEU 145 HG 0.20 -0.04 -0.19 -0.04 1.64 1.56 2o3uA1 LEU 145 HD13 -0.24 0.01 -0.02 -0.04 0.93 0.64 2o3uA1 LEU 145 HD23 0.15 -0.00 -0.11 -0.04 0.89 0.89 2o3uA1 GLU 146 H 0.26 0.04 -0.29 -0.55 8.60 8.06 2o3uA1 GLU 146 HA 0.25 0.03 0.11 -0.75 4.29 3.93 2o3uA1 GLU 146 HB2 0.10 -0.04 -0.07 -0.04 2.09 2.04 2o3uA1 GLU 146 HB3 0.07 0.12 -0.03 -0.04 1.99 2.11 2o3uA1 GLU 146 HG2 0.41 -0.00 -0.03 -0.04 2.34 2.68 2o3uA1 GLU 146 HG3 0.43 0.11 -0.07 -0.04 2.34 2.77 2o3uA1 ASP 147 H 0.15 0.20 -0.57 -0.55 8.40 7.63 2o3uA1 ASP 147 HA 0.15 0.18 0.73 -0.75 4.63 4.93 2o3uA1 ASP 147 HB2 0.17 0.10 0.09 -0.04 2.71 3.04 2o3uA1 ASP 147 HB3 -0.08 0.07 0.12 -0.04 2.70 2.76 2o3uA1 THR 148 H 0.09 0.26 -0.32 -0.55 8.28 7.77 2o3uA1 THR 148 HA 0.14 0.21 0.70 -0.75 4.39 4.69 2o3uA1 THR 148 HB 0.02 -0.02 0.10 -0.04 4.32 4.39 2o3uA1 THR 148 HG23 0.15 0.03 -0.04 -0.04 1.22 1.32 2o3uA1 LEU 149 H -0.28 0.23 0.08 -0.55 8.37 7.85 2o3uA1 LEU 149 HA -1.46 0.13 0.29 -0.75 4.35 2.55 2o3uA1 LEU 149 HB2 -0.58 0.07 0.07 -0.04 1.64 1.17 2o3uA1 LEU 149 HB3 -0.23 0.05 0.13 -0.04 1.64 1.55 2o3uA1 LEU 149 HG -0.14 -0.05 -0.34 -0.04 1.64 1.07 2o3uA1 LEU 149 HD13 -0.16 -0.01 -0.03 -0.04 0.93 0.69 2o3uA1 LEU 149 HD23 -0.05 0.02 -0.05 -0.04 0.89 0.77 2o3uA1 LEU 150 H -0.11 0.18 -0.10 -0.55 8.37 7.80 2o3uA1 LEU 150 HA 0.02 0.07 0.25 -0.75 4.35 3.93 2o3uA1 LEU 150 HB2 -0.06 -0.01 0.04 -0.04 1.64 1.56 2o3uA1 LEU 150 HB3 -0.02 -0.01 -0.08 -0.04 1.64 1.49 2o3uA1 LEU 150 HG -0.05 0.10 0.05 -0.04 1.64 1.70 2o3uA1 LEU 150 HD13 -0.09 0.02 -0.09 -0.04 0.93 0.73 2o3uA1 LEU 150 HD23 -0.01 0.01 -0.08 -0.04 0.89 0.77 2o3uA1 GLY 151 H 0.02 0.15 -0.27 -0.55 8.43 7.79 2o3uA1 GLY 151 HA2 0.28 -0.03 0.28 -0.51 4.01 4.03 2o3uA1 GLY 151 HA3 0.24 0.16 0.08 -0.51 4.01 3.98 2o3uA1 TYR 152 H 0.14 0.46 -0.44 -0.55 8.29 7.89 2o3uA1 TYR 152 HA 0.12 0.01 0.45 -0.75 4.56 4.39 2o3uA1 TYR 152 HB2 0.06 0.18 -0.01 -0.04 3.06 3.25 2o3uA1 TYR 152 HB3 -0.16 0.09 0.09 -0.04 2.98 2.95 2o3uA1 TYR 152 HD2 0.09 0.06 -0.12 -0.04 7.15 7.14 2o3uA1 TYR 152 HE2 0.10 -0.01 0.02 -0.04 6.85 6.92 2o3uA1 LEU 153 H 0.10 0.51 -0.13 -0.55 8.37 8.30 2o3uA1 LEU 153 HA -0.01 0.02 0.40 -0.75 4.35 4.01 2o3uA1 LEU 153 HB2 0.07 0.10 0.07 -0.04 1.64 1.84 2o3uA1 LEU 153 HB3 0.03 -0.09 -0.04 -0.04 1.64 1.49 2o3uA1 LEU 153 HG 0.03 0.26 -0.06 -0.04 1.64 1.83 2o3uA1 LEU 153 HD13 0.11 -0.04 -0.11 -0.04 0.93 0.86 2o3uA1 LEU 153 HD23 0.07 -0.00 -0.08 -0.04 0.89 0.84 2o3uA1 ALA 154 H 0.07 0.27 -0.34 -0.55 8.40 7.85 2o3uA1 ALA 154 HA -0.05 0.12 0.50 -0.75 4.34 4.15 2o3uA1 ALA 154 HB3 -0.45 -0.02 -0.02 -0.04 1.41 0.88 2o3uA1 ASP 155 H 0.27 0.35 -0.20 -0.55 8.40 8.27 2o3uA1 ASP 155 HA 0.58 -0.14 0.31 -0.75 4.63 4.63 2o3uA1 ASP 155 HB2 0.30 0.29 0.18 -0.04 2.71 3.44 2o3uA1 ASP 155 HB3 0.10 0.07 0.06 -0.04 2.70 2.89 2o3uA1 ASP 156 H 0.24 0.02 0.19 -0.55 8.40 8.31 2o3uA1 ASP 156 HA 0.14 -0.08 0.33 -0.75 4.63 4.28 2o3uA1 ASP 156 HB2 0.09 0.26 0.06 -0.04 2.71 3.08 2o3uA1 ASP 156 HB3 0.09 -0.05 0.19 -0.04 2.70 2.89 2o3uA1 LEU 157 H 0.41 0.45 -0.15 -0.55 8.37 8.53 2o3uA1 LEU 157 HA 0.24 0.12 0.89 -0.75 4.35 4.85 2o3uA1 LEU 157 HB2 0.48 0.09 -0.01 -0.04 1.64 2.15 2o3uA1 LEU 157 HB3 0.49 -0.07 0.02 -0.04 1.64 2.04 2o3uA1 LEU 157 HG 0.17 0.22 -0.37 -0.04 1.64 1.62 2o3uA1 LEU 157 HD13 0.03 -0.01 -0.01 -0.04 0.93 0.89 2o3uA1 LEU 157 HD23 0.15 -0.01 -0.10 -0.04 0.89 0.89 2o3uA1 THR 158 H 0.19 0.17 0.23 -0.55 8.28 8.32 2o3uA1 THR 158 HA -0.15 0.13 0.76 -0.75 4.39 4.37 2o3uA1 THR 158 HB -0.00 0.07 -0.10 -0.04 4.32 4.25 2o3uA1 THR 158 HG23 -0.16 0.02 -0.22 -0.04 1.22 0.82 2o3uA1 TRP 159 H -0.74 0.26 0.11 -0.55 7.97 7.05 2o3uA1 TRP 159 HA -0.57 0.03 0.55 -0.75 4.62 3.88 2o3uA1 TRP 159 HB2 -1.21 0.01 0.00 -0.04 3.23 1.99 2o3uA1 TRP 159 HB3 -2.01 0.11 -0.13 -0.04 3.23 1.16 2o3uA1 TRP 159 HD1 -2.01 -0.00 -0.26 -0.04 7.22 4.90 2o3uA1 TRP 159 HE1 0.13 0.07 -0.19 -0.04 10.20 10.17 2o3uA1 TRP 159 HE3 -0.25 -0.10 -0.72 -0.04 7.59 6.48 2o3uA1 TRP 159 HZ2 -0.41 0.04 -0.07 -0.04 7.44 6.95 2o3uA1 TRP 159 HZ3 0.12 0.25 -0.13 -0.04 7.13 7.33 2o3uA1 TRP 159 HH2 -0.61 -0.01 -0.03 -0.04 7.19 6.50 2o3uA1 CYS 160 H -0.15 0.28 0.25 -0.55 8.50 8.33 2o3uA1 CYS 160 HA -0.13 0.08 0.31 -0.75 4.58 4.08 2o3uA1 CYS 160 HB2 -0.12 0.04 0.32 -0.04 2.97 3.18 2o3uA1 CYS 160 HB3 -0.28 0.05 0.27 -0.04 2.97 2.98 2o3uA1 GLY 161 H 0.23 0.19 0.15 -0.55 8.43 8.46 2o3uA1 GLY 161 HA2 0.17 0.12 0.98 -0.51 4.01 4.77 2o3uA1 GLY 161 HA3 0.20 0.06 0.47 -0.51 4.01 4.23 2o3uA1 GLU 162 H 0.08 0.23 0.29 -0.55 8.60 8.65 2o3uA1 GLU 162 HA 0.10 0.08 0.83 -0.75 4.29 4.55 2o3uA1 GLU 162 HB2 0.05 -0.01 -0.06 -0.04 2.09 2.03 2o3uA1 GLU 162 HB3 0.08 0.02 0.04 -0.04 1.99 2.09 2o3uA1 GLU 162 HG2 0.10 0.11 -0.49 -0.04 2.34 2.03 2o3uA1 GLU 162 HG3 0.07 0.11 -0.27 -0.04 2.34 2.21 2o3uA1 PHE 163 H 0.17 0.08 0.03 -0.55 8.34 8.06 2o3uA1 PHE 163 HA 0.04 0.11 0.13 -0.75 4.62 4.15 2o3uA1 PHE 163 HB2 0.10 -0.08 0.05 -0.04 3.15 3.19 2o3uA1 PHE 163 HB3 0.07 0.02 0.03 -0.04 3.06 3.14 2o3uA1 PHE 163 HD2 0.09 -0.04 0.01 -0.04 7.28 7.29 2o3uA1 PHE 163 HE2 0.05 0.03 0.04 -0.04 7.38 7.45 2o3uA1 PHE 163 HZ 0.03 0.01 0.03 -0.04 7.32 7.36 2o3uA1 ASP 164 H -0.58 0.31 0.13 -0.55 8.40 7.71 2o3uA1 ASP 164 HA -0.37 0.04 0.32 -0.75 4.63 3.87 2o3uA1 ASP 164 HB2 -0.19 0.05 -0.46 -0.04 2.71 2.07 2o3uA1 ASP 164 HB3 -0.16 0.00 0.17 -0.04 2.70 2.67 2o3uA1 THR 165 H -0.08 0.35 -0.37 -0.55 8.28 7.63 2o3uA1 THR 165 HA -0.04 0.08 0.64 -0.75 4.39 4.32 2o3uA1 THR 165 HB 0.01 0.09 -0.17 -0.04 4.32 4.21 2o3uA1 THR 165 HG23 0.02 -0.03 -0.09 -0.04 1.22 1.08 2o3uA1 SER 166 H -0.02 0.17 0.11 -0.55 8.46 8.18 2o3uA1 SER 166 HA -0.04 0.16 0.83 -0.75 4.49 4.68 2o3uA1 SER 166 HB2 -0.04 0.03 0.14 -0.04 3.95 4.04 2o3uA1 SER 166 HB3 -0.04 0.03 0.01 -0.04 3.93 3.89 2o3uA1 LYS 167 H 0.02 0.02 -0.31 -0.55 8.42 7.60 2o3uA1 LYS 167 HA 0.07 0.06 0.55 -0.75 4.32 4.24 2o3uA1 LYS 167 HB2 0.05 -0.04 -0.00 -0.04 1.87 1.84 2o3uA1 LYS 167 HB3 0.07 0.18 -0.06 -0.04 1.79 1.94 2o3uA1 LYS 167 HG2 0.07 0.03 0.05 -0.04 1.46 1.57 2o3uA1 LYS 167 HG3 0.04 -0.08 0.01 -0.04 1.46 1.39 2o3uA1 LYS 167 HD2 0.03 0.01 0.01 -0.04 1.69 1.70 2o3uA1 LYS 167 HD3 0.04 -0.01 -0.01 -0.04 1.68 1.66 2o3uA1 LYS 167 HE2 0.06 0.01 0.00 -0.04 2.99 3.02 2o3uA1 LYS 167 HE3 0.07 0.01 0.03 -0.04 2.99 3.05 2o3uA1 ILE 168 H 0.10 0.10 0.21 -0.55 8.25 8.10 2o3uA1 ILE 168 HA 0.10 0.18 0.83 -0.75 4.18 4.55 2o3uA1 ILE 168 HB -0.05 -0.06 0.15 -0.04 1.89 1.90 2o3uA1 ILE 168 HG12 0.35 0.05 0.05 -0.04 1.49 1.90 2o3uA1 ILE 168 HG13 0.18 0.02 0.06 -0.04 1.21 1.43 2o3uA1 ILE 168 HG23 -0.55 -0.00 -0.13 -0.04 0.93 0.20 2o3uA1 ILE 168 HD13 0.43 -0.01 0.03 -0.04 0.88 1.29 2o3uA1 ASN 169 H 0.00 0.72 0.26 -0.55 8.53 8.96 2o3uA1 ASN 169 HA 0.04 0.08 0.82 -0.75 4.76 4.95 2o3uA1 ASN 169 HB2 0.09 0.10 -0.06 -0.04 2.88 2.98 2o3uA1 ASN 169 HB3 0.06 0.03 0.18 -0.04 2.79 3.01 2o3uA1 ASN 169 HD21 0.16 -0.10 0.04 -0.04 7.03 7.09 2o3uA1 ASN 169 HD22 0.24 0.11 0.03 -0.04 7.74 8.08 2o3uA1 TYR 170 H 0.15 0.27 0.11 -0.55 8.29 8.27 2o3uA1 TYR 170 HA 0.06 0.13 0.62 -0.75 4.56 4.61 2o3uA1 TYR 170 HB2 0.05 0.01 0.06 -0.04 3.06 3.13 2o3uA1 TYR 170 HB3 0.05 0.05 0.07 -0.04 2.98 3.11 2o3uA1 TYR 170 HD2 0.07 0.22 -0.09 -0.04 7.15 7.31 2o3uA1 TYR 170 HE2 0.11 0.08 -0.02 -0.04 6.85 6.99 2o3uA1 GLN 171 H 0.11 -0.01 -0.18 -0.55 8.47 7.84 2o3uA1 GLN 171 HA 0.09 0.23 0.68 -0.75 4.36 4.60 2o3uA1 GLN 171 HB2 0.05 -0.05 0.09 -0.04 2.15 2.19 2o3uA1 GLN 171 HB3 0.03 0.06 0.00 -0.04 2.02 2.07 2o3uA1 GLN 171 HG2 0.10 -0.13 -0.03 -0.04 2.40 2.29 2o3uA1 GLN 171 HG3 0.03 0.03 0.00 -0.04 2.39 2.41 2o3uA1 GLN 171 HE21 0.05 0.03 -0.05 -0.04 6.97 6.96 2o3uA1 GLN 171 HE22 0.11 -0.02 -0.42 -0.04 7.69 7.32 2o3uA1 SER 172 H 0.12 0.13 0.02 -0.55 8.46 8.19 2o3uA1 SER 172 HA 0.10 0.20 0.17 -0.75 4.49 4.21 2o3uA1 SER 172 HB2 0.18 0.19 -0.07 -0.04 3.95 4.21 2o3uA1 SER 172 HB3 0.08 0.11 -0.20 -0.04 3.93 3.88 2o3uA1 CYS 173 H 0.09 0.66 -0.22 -0.55 8.50 8.49 2o3uA1 CYS 173 HA -0.13 0.13 0.64 -0.75 4.58 4.47 2o3uA1 CYS 173 HB2 -0.10 0.26 -0.10 -0.04 2.97 2.98 2o3uA1 CYS 173 HB3 -0.24 -0.01 -0.01 -0.04 2.97 2.67 2o3uA1 PRO 174 HA -0.14 -0.10 0.42 -0.51 4.44 4.11 2o3uA1 PRO 174 HB2 -0.34 0.02 0.03 -0.04 2.28 1.95 2o3uA1 PRO 174 HB3 -0.48 0.03 0.02 -0.04 2.02 1.55 2o3uA1 PRO 174 HG2 -0.77 0.30 0.03 -0.04 2.03 1.54 2o3uA1 PRO 174 HG3 -2.26 0.02 -0.02 -0.04 2.03 -0.28 2o3uA1 PRO 174 HD2 -0.50 0.10 0.22 -0.04 3.68 3.46 2o3uA1 PRO 174 HD3 -1.05 0.15 0.19 -0.04 3.65 2.91 2o3uA1 ASP 175 H 0.04 -0.01 0.24 -0.55 8.40 8.12 2o3uA1 ASP 175 HA 0.02 0.19 0.81 -0.75 4.63 4.90 2o3uA1 ASP 175 HB2 0.01 0.16 -0.01 -0.04 2.71 2.84 2o3uA1 ASP 175 HB3 -0.02 -0.10 0.16 -0.04 2.70 2.70 2o3uA1 TRP 176 H 0.23 0.16 0.14 -0.55 7.97 7.95 2o3uA1 TRP 176 HA -0.07 0.41 0.28 -0.75 4.62 4.49 2o3uA1 TRP 176 HB2 -0.04 0.05 0.14 -0.04 3.23 3.34 2o3uA1 TRP 176 HB3 -0.06 -0.01 0.15 -0.04 3.23 3.27 2o3uA1 TRP 176 HD1 -0.03 0.00 0.09 -0.04 7.22 7.24 2o3uA1 TRP 176 HE1 -0.02 -0.01 0.02 -0.04 10.20 10.15 2o3uA1 TRP 176 HE3 -0.02 0.01 -0.10 -0.04 7.59 7.43 2o3uA1 TRP 176 HZ2 -0.02 -0.04 -0.02 -0.04 7.44 7.32 2o3uA1 TRP 176 HZ3 -0.02 0.04 -0.04 -0.04 7.13 7.06 2o3uA1 TRP 176 HH2 -0.03 0.04 -0.02 -0.04 7.19 7.14 2o3uA1 ARG 177 H -0.59 -0.06 -0.25 -0.55 8.46 7.01 2o3uA1 ARG 177 HA -0.47 0.23 0.70 -0.75 4.34 4.04 2o3uA1 ARG 177 HB2 -0.70 -0.09 0.07 -0.04 1.90 1.14 2o3uA1 ARG 177 HB3 -0.39 0.08 -0.10 -0.04 1.80 1.35 2o3uA1 ARG 177 HG2 -0.62 0.07 -0.02 -0.04 1.67 1.06 2o3uA1 ARG 177 HG3 -1.94 -0.03 -0.09 -0.04 1.67 -0.42 2o3uA1 ARG 177 HD2 -0.58 -0.01 -0.03 -0.04 3.22 2.56 2o3uA1 ARG 177 HD3 -0.47 -0.02 -0.01 -0.04 3.22 2.67 2o3uA1 LYS 178 H -0.18 -0.06 -0.06 -0.55 8.42 7.56 2o3uA1 LYS 178 HA -0.07 0.12 0.36 -0.75 4.32 3.98 2o3uA1 LYS 178 HB2 -0.04 -0.15 0.13 -0.04 1.87 1.77 2o3uA1 LYS 178 HB3 0.01 0.05 -0.02 -0.04 1.79 1.79 2o3uA1 LYS 178 HG2 -0.02 0.05 0.03 -0.04 1.46 1.49 2o3uA1 LYS 178 HG3 -0.05 0.06 0.04 -0.04 1.46 1.47 2o3uA1 LYS 178 HD2 -0.13 -0.13 0.02 -0.04 1.69 1.41 2o3uA1 LYS 178 HD3 -0.06 0.02 0.03 -0.04 1.68 1.63 2o3uA1 LYS 178 HE2 -0.07 -0.01 0.01 -0.04 2.99 2.88 2o3uA1 LYS 178 HE3 -0.04 0.05 0.01 -0.04 2.99 2.98 2o3uA1 ASP 179 H -0.02 0.32 -0.24 -0.55 8.40 7.91 2o3uA1 ASP 179 HA 0.12 0.22 0.68 -0.75 4.63 4.89 2o3uA1 ASP 179 HB2 -0.01 0.07 0.23 -0.04 2.71 2.96 2o3uA1 ASP 179 HB3 0.12 0.05 0.01 -0.04 2.70 2.85 2o3uA1 CYS 180 H -0.01 0.45 0.08 -0.55 8.50 8.47 2o3uA1 CYS 180 HA 0.02 0.11 0.53 -0.75 4.58 4.49 2o3uA1 CYS 180 HB2 -0.01 -0.04 0.08 -0.04 2.97 2.96 2o3uA1 CYS 180 HB3 0.01 0.19 -0.11 -0.04 2.97 3.01 2o3uA1 SER 181 H 0.05 0.15 0.18 -0.55 8.46 8.29 2o3uA1 SER 181 HA 0.18 0.11 0.77 -0.75 4.49 4.79 2o3uA1 SER 181 HB2 0.13 -0.02 0.07 -0.04 3.95 4.08 2o3uA1 SER 181 HB3 0.26 0.12 0.10 -0.04 3.93 4.36 2o3uA1 ASN 182 H 0.01 0.09 -0.02 -0.55 8.53 8.07 2o3uA1 ASN 182 HA 0.02 0.13 0.57 -0.75 4.76 4.72 2o3uA1 ASN 182 HB2 -0.00 0.21 0.07 -0.04 2.88 3.11 2o3uA1 ASN 182 HB3 0.01 0.23 0.12 -0.04 2.79 3.11 2o3uA1 ASN 182 HD21 0.00 -0.02 0.04 -0.04 7.03 7.02 2o3uA1 ASN 182 HD22 -0.01 0.14 0.10 -0.04 7.74 7.93 2o3uA1 ASN 183 H -0.02 0.29 -0.53 -0.55 8.53 7.73 2o3uA1 ASN 183 HA -0.10 0.42 0.78 -0.75 4.76 5.11 2o3uA1 ASN 183 HB2 -0.25 0.02 0.18 -0.04 2.88 2.79 2o3uA1 ASN 183 HB3 -0.20 0.06 -0.01 -0.04 2.79 2.60 2o3uA1 ASN 183 HD21 0.08 -0.13 0.05 -0.04 7.03 6.99 2o3uA1 ASN 183 HD22 -0.01 0.38 -0.05 -0.04 7.74 8.03 2o3uA1 PRO 184 HA 0.19 0.08 0.22 -0.51 4.44 4.42 2o3uA1 PRO 184 HB2 -0.72 0.23 0.17 -0.04 2.28 1.91 2o3uA1 PRO 184 HB3 0.07 0.04 0.01 -0.04 2.02 2.09 2o3uA1 PRO 184 HG2 -0.12 -0.06 0.24 -0.04 2.03 2.05 2o3uA1 PRO 184 HG3 0.06 0.09 0.12 -0.04 2.03 2.26 2o3uA1 PRO 184 HD2 -0.28 0.10 0.33 -0.04 3.68 3.79 2o3uA1 PRO 184 HD3 -0.13 0.28 0.40 -0.04 3.65 4.15 2o3uA1 VAL 185 H -0.55 0.17 -0.07 -0.55 8.24 7.24 2o3uA1 VAL 185 HA -0.89 0.12 0.46 -0.75 4.13 3.06 2o3uA1 VAL 185 HB -0.36 -0.03 0.12 -0.04 2.12 1.81 2o3uA1 VAL 185 HG13 0.02 0.01 -0.06 -0.04 0.97 0.90 2o3uA1 VAL 185 HG23 -1.42 0.08 0.13 -0.04 0.95 -0.30 2o3uA1 SER 186 H -0.11 0.12 -0.11 -0.55 8.46 7.82 2o3uA1 SER 186 HA 0.01 -0.00 0.40 -0.75 4.49 4.14 2o3uA1 SER 186 HB2 -0.02 0.07 0.21 -0.04 3.95 4.17 2o3uA1 SER 186 HB3 -0.07 0.06 0.09 -0.04 3.93 3.97 2o3uA1 VAL 187 H 0.03 0.67 -0.12 -0.55 8.24 8.28 2o3uA1 VAL 187 HA 0.02 0.03 0.45 -0.75 4.13 3.87 2o3uA1 VAL 187 HB 0.26 0.08 -0.19 -0.04 2.12 2.23 2o3uA1 VAL 187 HG13 0.18 -0.02 -0.45 -0.04 0.97 0.64 2o3uA1 VAL 187 HG23 0.05 0.06 -0.20 -0.04 0.95 0.82 2o3uA1 PHE 188 H 0.08 0.47 -0.28 -0.55 8.34 8.06 2o3uA1 PHE 188 HA -0.95 0.01 0.31 -0.75 4.62 3.24 2o3uA1 PHE 188 HB2 -0.47 0.07 0.10 -0.04 3.15 2.81 2o3uA1 PHE 188 HB3 -0.23 0.11 0.20 -0.04 3.06 3.10 2o3uA1 PHE 188 HD2 -1.56 0.01 -0.11 -0.04 7.28 5.58 2o3uA1 PHE 188 HE2 -1.54 -0.01 -0.12 -0.04 7.38 5.66 2o3uA1 PHE 188 HZ -0.50 0.13 -0.25 -0.04 7.32 6.66 2o3uA1 TRP 189 H 0.13 0.54 -0.12 -0.55 7.97 7.98 2o3uA1 TRP 189 HA -0.20 0.01 0.32 -0.75 4.62 3.99 2o3uA1 TRP 189 HB2 -0.05 0.10 0.13 -0.04 3.23 3.36 2o3uA1 TRP 189 HB3 -0.07 -0.10 0.00 -0.04 3.23 3.02 2o3uA1 TRP 189 HD1 0.05 0.06 -0.02 -0.04 7.22 7.27 2o3uA1 TRP 189 HE1 0.28 0.11 -0.01 -0.04 10.20 10.54 2o3uA1 TRP 189 HE3 -0.02 -0.06 -0.00 -0.04 7.59 7.47 2o3uA1 TRP 189 HZ2 0.29 0.08 -0.46 -0.04 7.44 7.31 2o3uA1 TRP 189 HZ3 0.11 -0.06 -0.09 -0.04 7.13 7.05 2o3uA1 TRP 189 HH2 0.25 0.20 -0.00 -0.04 7.19 7.60 2o3uA1 LYS 190 H 0.01 0.55 -0.19 -0.55 8.42 8.24 2o3uA1 LYS 190 HA -0.03 -0.04 0.44 -0.75 4.32 3.94 2o3uA1 LYS 190 HB2 -0.05 0.06 0.12 -0.04 1.87 1.96 2o3uA1 LYS 190 HB3 -0.04 0.07 0.11 -0.04 1.79 1.89 2o3uA1 LYS 190 HG2 -0.04 0.01 -0.16 -0.04 1.46 1.23 2o3uA1 LYS 190 HG3 -0.05 -0.05 0.02 -0.04 1.46 1.34 2o3uA1 LYS 190 HD2 -0.05 -0.00 -0.04 -0.04 1.69 1.56 2o3uA1 LYS 190 HD3 -0.03 -0.02 -0.05 -0.04 1.68 1.55 2o3uA1 LYS 190 HE2 -0.03 0.03 -0.04 -0.04 2.99 2.90 2o3uA1 LYS 190 HE3 -0.05 -0.02 -0.05 -0.04 2.99 2.83 2o3uA1 THR 191 H -0.16 0.56 -0.17 -0.55 8.28 7.95 2o3uA1 THR 191 HA -0.09 0.03 0.39 -0.75 4.39 3.96 2o3uA1 THR 191 HB -0.35 0.09 0.15 -0.04 4.32 4.17 2o3uA1 THR 191 HG23 -0.09 -0.01 -0.07 -0.04 1.22 1.01 2o3uA1 VAL 192 H -0.50 0.59 0.00 -0.55 8.24 7.78 2o3uA1 VAL 192 HA -0.20 0.06 0.42 -0.75 4.13 3.65 2o3uA1 VAL 192 HB -0.25 -0.06 -0.02 -0.04 2.12 1.75 2o3uA1 VAL 192 HG13 -0.74 0.02 -0.05 -0.04 0.97 0.16 2o3uA1 VAL 192 HG23 -0.63 0.06 -0.06 -0.04 0.95 0.27 2o3uA1 SER 193 H -0.04 0.63 -0.19 -0.55 8.46 8.31 2o3uA1 SER 193 HA 0.08 -0.04 0.45 -0.75 4.49 4.23 2o3uA1 SER 193 HB2 -0.00 0.12 0.12 -0.04 3.95 4.15 2o3uA1 SER 193 HB3 0.00 -0.12 0.02 -0.04 3.93 3.79 2o3uA1 ARG 194 H -0.03 0.46 -0.28 -0.55 8.46 8.06 2o3uA1 ARG 194 HA 0.00 0.03 0.31 -0.75 4.34 3.93 2o3uA1 ARG 194 HB2 -0.03 0.08 0.12 -0.04 1.90 2.03 2o3uA1 ARG 194 HB3 -0.03 0.08 0.14 -0.04 1.80 1.95 2o3uA1 ARG 194 HG2 -0.01 0.00 -0.17 -0.04 1.67 1.45 2o3uA1 ARG 194 HG3 -0.01 0.03 -0.01 -0.04 1.67 1.63 2o3uA1 ARG 194 HD2 -0.02 0.02 -0.03 -0.04 3.22 3.15 2o3uA1 ARG 194 HD3 -0.02 -0.04 -0.03 -0.04 3.22 3.09 2o3uA1 ARG 195 H -0.02 0.50 -0.00 -0.55 8.46 8.39 2o3uA1 ARG 195 HA 0.00 0.05 0.46 -0.75 4.34 4.10 2o3uA1 ARG 195 HB2 -0.01 0.02 0.11 -0.04 1.90 1.98 2o3uA1 ARG 195 HB3 0.01 -0.00 0.01 -0.04 1.80 1.78 2o3uA1 ARG 195 HG2 -0.02 -0.01 0.02 -0.04 1.67 1.62 2o3uA1 ARG 195 HG3 -0.04 0.05 0.06 -0.04 1.67 1.71 2o3uA1 ARG 195 HD2 -0.08 -0.02 -0.14 -0.04 3.22 2.94 2o3uA1 ARG 195 HD3 -0.04 0.01 -0.05 -0.04 3.22 3.10 2o3uA1 PHE 196 H 0.17 0.41 -0.39 -0.55 8.34 7.97 2o3uA1 PHE 196 HA -0.00 0.05 0.40 -0.75 4.62 4.31 2o3uA1 PHE 196 HB2 0.02 0.09 0.12 -0.04 3.15 3.34 2o3uA1 PHE 196 HB3 0.01 0.05 0.10 -0.04 3.06 3.18 2o3uA1 PHE 196 HD2 0.04 0.01 -0.06 -0.04 7.28 7.23 2o3uA1 PHE 196 HE2 0.11 0.05 -0.14 -0.04 7.38 7.36 2o3uA1 PHE 196 HZ 0.21 0.10 -0.44 -0.04 7.32 7.15 2o3uA1 ALA 197 H 0.10 0.52 -0.04 -0.55 8.40 8.43 2o3uA1 ALA 197 HA -0.08 -0.03 0.53 -0.75 4.34 4.00 2o3uA1 ALA 197 HB3 -0.00 0.01 0.03 -0.04 1.41 1.40 2o3uA1 GLU 198 H -0.02 0.42 -0.23 -0.55 8.60 8.23 2o3uA1 GLU 198 HA -0.04 0.19 0.47 -0.75 4.29 4.15 2o3uA1 GLU 198 HB2 -0.02 0.05 0.12 -0.04 2.09 2.20 2o3uA1 GLU 198 HB3 -0.02 -0.09 0.09 -0.04 1.99 1.92 2o3uA1 GLU 198 HG2 -0.02 0.09 0.08 -0.04 2.34 2.45 2o3uA1 GLU 198 HG3 -0.01 0.22 0.07 -0.04 2.34 2.57 2o3uA1 ALA 199 H -0.08 0.26 -0.42 -0.55 8.40 7.61 2o3uA1 ALA 199 HA -0.06 0.06 0.62 -0.75 4.34 4.20 2o3uA1 ALA 199 HB3 -0.09 -0.01 0.12 -0.04 1.41 1.39 2o3uA1 ALA 200 H -0.13 0.38 -0.33 -0.55 8.40 7.77 2o3uA1 ALA 200 HA -0.14 0.13 0.53 -0.75 4.34 4.10 2o3uA1 ALA 200 HB3 -0.14 -0.01 0.08 -0.04 1.41 1.30 2o3uA1 CYS 201 H -0.07 0.61 0.19 -0.55 8.50 8.69 2o3uA1 CYS 201 HA -0.04 0.13 0.45 -0.75 4.58 4.36 2o3uA1 CYS 201 HB2 -0.03 0.04 0.07 -0.04 2.97 3.01 2o3uA1 CYS 201 HB3 -0.04 0.08 -0.27 -0.04 2.97 2.70 2o3uA1 ASP 202 H -0.03 0.73 0.31 -0.55 8.40 8.86 2o3uA1 ASP 202 HA -0.02 0.02 0.47 -0.75 4.63 4.35 2o3uA1 ASP 202 HB2 -0.00 0.21 0.04 -0.04 2.71 2.91 2o3uA1 ASP 202 HB3 0.00 -0.05 0.22 -0.04 2.70 2.84 2o3uA1 VAL 203 H -0.01 0.16 0.29 -0.55 8.24 8.14 2o3uA1 VAL 203 HA -0.11 0.19 1.06 -0.75 4.13 4.51 2o3uA1 VAL 203 HB 0.00 0.04 0.17 -0.04 2.12 2.29 2o3uA1 VAL 203 HG13 -0.42 -0.01 -0.18 -0.04 0.97 0.32 2o3uA1 VAL 203 HG23 -0.02 -0.03 -0.03 -0.04 0.95 0.83 2o3uA1 VAL 204 H -0.16 0.63 0.33 -0.55 8.24 8.49 2o3uA1 VAL 204 HA -0.06 0.22 0.87 -0.75 4.13 4.41 2o3uA1 VAL 204 HB -0.08 -0.07 0.09 -0.04 2.12 2.02 2o3uA1 VAL 204 HG13 -0.04 0.00 -0.05 -0.04 0.97 0.83 2o3uA1 VAL 204 HG23 -0.07 0.04 -0.18 -0.04 0.95 0.69 2o3uA1 HIS 205 H 0.00 0.54 0.29 -0.55 8.41 8.70 2o3uA1 HIS 205 HA -0.37 0.32 1.08 -0.75 4.63 4.90 2o3uA1 HIS 205 HB2 -0.51 0.01 0.08 -0.04 3.26 2.80 2o3uA1 HIS 205 HB3 -1.28 -0.07 0.02 -0.04 3.20 1.83 2o3uA1 HIS 205 HD2 -0.40 -0.06 -0.13 -0.04 6.97 6.34 2o3uA1 HIS 205 HE1 0.05 0.08 -0.08 -0.04 7.75 7.76 2o3uA1 VAL 206 H -0.38 0.63 0.32 -0.55 8.24 8.26 2o3uA1 VAL 206 HA -0.19 0.28 0.63 -0.75 4.13 4.10 2o3uA1 VAL 206 HB -0.26 0.06 -0.17 -0.04 2.12 1.70 2o3uA1 VAL 206 HG13 -0.13 -0.00 -0.18 -0.04 0.97 0.61 2o3uA1 VAL 206 HG23 -1.00 -0.05 -0.38 -0.04 0.95 -0.51 2o3uA1 MET 207 H -0.05 0.48 0.20 -0.55 8.47 8.55 2o3uA1 MET 207 HA 0.03 0.25 1.00 -0.75 4.52 5.04 2o3uA1 MET 207 HB2 0.09 0.05 0.21 -0.04 2.15 2.46 2o3uA1 MET 207 HB3 0.06 -0.09 -0.05 -0.04 2.03 1.91 2o3uA1 MET 207 HG2 0.11 0.03 0.04 -0.04 2.63 2.77 2o3uA1 MET 207 HG3 0.15 0.05 -0.02 -0.04 2.56 2.70 2o3uA1 MET 207 HE3 0.10 0.04 -0.12 -0.04 2.10 2.08 2o3uA1 LEU 208 H 0.03 0.72 0.39 -0.55 8.37 8.97 2o3uA1 LEU 208 HA 0.03 0.21 0.99 -0.75 4.35 4.82 2o3uA1 LEU 208 HB2 0.04 -0.06 -0.08 -0.04 1.64 1.50 2o3uA1 LEU 208 HB3 0.06 0.17 -0.05 -0.04 1.64 1.78 2o3uA1 LEU 208 HG -0.07 -0.00 -0.47 -0.04 1.64 1.06 2o3uA1 LEU 208 HD13 0.14 -0.00 -0.25 -0.04 0.93 0.78 2o3uA1 LEU 208 HD23 -0.12 0.05 -0.13 -0.04 0.89 0.65 2o3uA1 ASP 209 H 0.04 0.33 0.21 -0.55 8.40 8.43 2o3uA1 ASP 209 HA 0.01 0.11 0.65 -0.75 4.63 4.64 2o3uA1 ASP 209 HB2 0.03 0.14 0.06 -0.04 2.71 2.90 2o3uA1 ASP 209 HB3 0.03 -0.02 0.27 -0.04 2.70 2.94 2o3uA1 GLY 210 H -0.03 0.66 0.37 -0.55 8.43 8.89 2o3uA1 GLY 210 HA2 -0.06 0.00 0.24 -0.51 4.01 3.68 2o3uA1 GLY 210 HA3 -0.16 0.07 0.22 -0.51 4.01 3.63 2o3uA1 SER 211 H -0.02 0.04 -0.55 -0.55 8.46 7.38 2o3uA1 SER 211 HA -0.03 0.22 0.83 -0.75 4.49 4.75 2o3uA1 SER 211 HB2 -0.00 0.05 0.11 -0.04 3.95 4.07 2o3uA1 SER 211 HB3 -0.01 -0.16 0.02 -0.04 3.93 3.74 2o3uA1 ARG 212 H -0.00 0.38 -0.13 -0.55 8.46 8.16 2o3uA1 ARG 212 HA 0.01 0.08 0.62 -0.75 4.34 4.30 2o3uA1 ARG 212 HB2 0.02 0.13 -0.14 -0.04 1.90 1.87 2o3uA1 ARG 212 HB3 0.02 -0.12 -0.09 -0.04 1.80 1.56 2o3uA1 ARG 212 HG2 0.02 -0.04 0.07 -0.04 1.67 1.67 2o3uA1 ARG 212 HG3 0.03 -0.00 0.06 -0.04 1.67 1.72 2o3uA1 ARG 212 HD2 0.02 -0.03 0.06 -0.04 3.22 3.22 2o3uA1 ARG 212 HD3 0.02 0.04 -0.00 -0.04 3.22 3.23 2o3uA1 SER 213 H 0.01 0.13 0.11 -0.55 8.46 8.16 2o3uA1 SER 213 HA 0.01 0.10 0.42 -0.75 4.49 4.27 2o3uA1 SER 213 HB2 0.01 0.04 0.13 -0.04 3.95 4.08 2o3uA1 SER 213 HB3 0.01 -0.06 0.07 -0.04 3.93 3.90 2o3uA1 LYS 214 H 0.01 0.09 -0.32 -0.55 8.42 7.65 2o3uA1 LYS 214 HA 0.02 0.12 0.68 -0.75 4.32 4.39 2o3uA1 LYS 214 HB2 -0.02 -0.09 -0.00 -0.04 1.87 1.72 2o3uA1 LYS 214 HB3 -0.02 0.25 -0.05 -0.04 1.79 1.92 2o3uA1 LYS 214 HG2 0.00 0.09 -0.06 -0.04 1.46 1.46 2o3uA1 LYS 214 HG3 -0.00 -0.07 -0.26 -0.04 1.46 1.09 2o3uA1 LYS 214 HD2 -0.02 -0.05 -0.02 -0.04 1.69 1.55 2o3uA1 LYS 214 HD3 -0.04 -0.03 0.04 -0.04 1.68 1.61 2o3uA1 LYS 214 HE2 -0.00 0.05 -0.02 -0.04 2.99 2.97 2o3uA1 LYS 214 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.92 2o3uA1 ILE 215 H 0.04 0.15 -0.07 -0.55 8.25 7.82 2o3uA1 ILE 215 HA 0.04 0.16 0.29 -0.75 4.18 3.92 2o3uA1 ILE 215 HB 0.07 -0.11 0.00 -0.04 1.89 1.82 2o3uA1 ILE 215 HG12 -0.01 0.01 -0.05 -0.04 1.49 1.40 2o3uA1 ILE 215 HG13 0.01 0.09 -0.07 -0.04 1.21 1.21 2o3uA1 ILE 215 HG23 0.06 -0.00 -0.34 -0.04 0.93 0.60 2o3uA1 ILE 215 HD13 -0.01 -0.00 0.01 -0.04 0.88 0.83 2o3uA1 PHE 216 H 0.19 0.03 -0.19 -0.55 8.34 7.82 2o3uA1 PHE 216 HA 0.10 0.15 0.70 -0.75 4.62 4.82 2o3uA1 PHE 216 HB2 0.10 0.04 -0.11 -0.04 3.15 3.13 2o3uA1 PHE 216 HB3 0.03 0.01 -0.15 -0.04 3.06 2.91 2o3uA1 PHE 216 HD2 0.19 0.01 -0.10 -0.04 7.28 7.33 2o3uA1 PHE 216 HE2 -0.14 0.02 -0.18 -0.04 7.38 7.03 2o3uA1 PHE 216 HZ -0.13 0.18 -0.09 -0.04 7.32 7.23 2o3uA1 ASP 217 H -0.34 0.20 -0.03 -0.55 8.40 7.68 2o3uA1 ASP 217 HA -0.29 0.19 0.86 -0.75 4.63 4.63 2o3uA1 ASP 217 HB2 -0.08 0.20 -0.11 -0.04 2.71 2.67 2o3uA1 ASP 217 HB3 -0.11 -0.10 0.10 -0.04 2.70 2.55 2o3uA1 LYS 218 H -0.35 0.25 0.05 -0.55 8.42 7.82 2o3uA1 LYS 218 HA -0.38 0.12 0.29 -0.75 4.32 3.60 2o3uA1 LYS 218 HB2 -0.09 -0.04 0.05 -0.04 1.87 1.75 2o3uA1 LYS 218 HB3 -0.03 0.11 -0.06 -0.04 1.79 1.77 2o3uA1 LYS 218 HG2 0.17 0.11 -0.04 -0.04 1.46 1.65 2o3uA1 LYS 218 HG3 -0.01 -0.08 -0.06 -0.04 1.46 1.27 2o3uA1 LYS 218 HD2 0.06 0.06 -0.04 -0.04 1.69 1.74 2o3uA1 LYS 218 HD3 0.13 0.03 -0.05 -0.04 1.68 1.75 2o3uA1 LYS 218 HE2 0.04 0.02 -0.03 -0.04 2.99 2.99 2o3uA1 LYS 218 HE3 0.00 -0.08 -0.01 -0.04 2.99 2.87 2o3uA1 ASP 219 H -0.12 -0.04 -0.36 -0.55 8.40 7.34 2o3uA1 ASP 219 HA -0.02 0.27 0.61 -0.75 4.63 4.74 2o3uA1 ASP 219 HB2 0.03 -0.07 -0.04 -0.04 2.71 2.59 2o3uA1 ASP 219 HB3 0.11 0.04 0.08 -0.04 2.70 2.88 2o3uA1 SER 220 H -0.12 0.30 -0.37 -0.55 8.46 7.72 2o3uA1 SER 220 HA -0.07 0.15 0.65 -0.75 4.49 4.48 2o3uA1 SER 220 HB2 -0.03 -0.10 0.21 -0.04 3.95 3.99 2o3uA1 SER 220 HB3 -0.03 0.04 0.13 -0.04 3.93 4.03 2o3uA1 THR 221 H -0.14 0.13 0.17 -0.55 8.28 7.89 2o3uA1 THR 221 HA -0.13 0.19 0.47 -0.75 4.39 4.17 2o3uA1 THR 221 HB -0.20 -0.04 0.13 -0.04 4.32 4.17 2o3uA1 THR 221 HG23 -0.09 0.03 -0.04 -0.04 1.22 1.08 2o3uA1 PHE 222 H 0.02 0.03 -0.02 -0.55 8.34 7.81 2o3uA1 PHE 222 HA -0.09 0.10 0.44 -0.75 4.62 4.32 2o3uA1 PHE 222 HB2 -0.15 0.16 0.11 -0.04 3.15 3.23 2o3uA1 PHE 222 HB3 -0.05 -0.11 0.10 -0.04 3.06 2.96 2o3uA1 PHE 222 HD2 0.09 -0.05 -0.07 -0.04 7.28 7.21 2o3uA1 PHE 222 HE2 0.09 0.05 -0.16 -0.04 7.38 7.32 2o3uA1 PHE 222 HZ -0.01 0.08 -0.18 -0.04 7.32 7.17 2o3uA1 GLY 223 H -0.02 0.02 -0.25 -0.55 8.43 7.64 2o3uA1 GLY 223 HA2 -0.12 0.05 0.28 -0.51 4.01 3.71 2o3uA1 GLY 223 HA3 -0.21 0.09 0.21 -0.51 4.01 3.60 2o3uA1 SER 224 H -0.08 0.39 -0.25 -0.55 8.46 7.99 2o3uA1 SER 224 HA 0.08 0.17 0.68 -0.75 4.49 4.66 2o3uA1 SER 224 HB2 -0.03 -0.06 0.06 -0.04 3.95 3.88 2o3uA1 SER 224 HB3 -0.04 0.15 0.09 -0.04 3.93 4.09 2o3uA1 VAL 225 H -0.06 0.19 -0.18 -0.55 8.24 7.64 2o3uA1 VAL 225 HA 0.01 0.23 0.86 -0.75 4.13 4.47 2o3uA1 VAL 225 HB -0.05 0.07 0.15 -0.04 2.12 2.25 2o3uA1 VAL 225 HG13 -0.03 0.02 -0.12 -0.04 0.97 0.81 2o3uA1 VAL 225 HG23 -0.06 -0.02 -0.10 -0.04 0.95 0.73 2o3uA1 GLN 226 H -0.11 0.32 0.21 -0.55 8.47 8.35 2o3uA1 GLN 226 HA -0.04 0.12 0.24 -0.75 4.36 3.93 2o3uA1 GLN 226 HB2 -0.03 0.00 0.23 -0.04 2.15 2.31 2o3uA1 GLN 226 HB3 0.05 0.02 0.04 -0.04 2.02 2.10 2o3uA1 GLN 226 HG2 0.03 0.16 -0.12 -0.04 2.40 2.42 2o3uA1 GLN 226 HG3 -0.01 -0.00 -0.05 -0.04 2.39 2.28 2o3uA1 GLN 226 HE21 0.13 -0.09 0.06 -0.04 6.97 7.02 2o3uA1 GLN 226 HE22 0.13 0.35 0.13 -0.04 7.69 8.26 2o3uA1 VAL 227 H -0.46 0.48 0.03 -0.55 8.24 7.74 2o3uA1 VAL 227 HA -0.29 0.04 0.30 -0.75 4.13 3.43 2o3uA1 VAL 227 HB -0.46 0.03 -0.03 -0.04 2.12 1.62 2o3uA1 VAL 227 HG13 -0.84 0.00 -0.08 -0.04 0.97 0.01 2o3uA1 VAL 227 HG23 -0.71 -0.00 -0.15 -0.04 0.95 0.05 2o3uA1 HIS 228 H -0.16 0.12 -0.70 -0.55 8.41 7.12 2o3uA1 HIS 228 HA -0.07 0.16 0.58 -0.75 4.63 4.56 2o3uA1 HIS 228 HB2 -0.06 0.09 -0.08 -0.04 3.26 3.17 2o3uA1 HIS 228 HB3 -0.05 -0.03 0.07 -0.04 3.20 3.15 2o3uA1 HIS 228 HD2 -0.05 0.05 -0.05 -0.04 6.97 6.88 2o3uA1 HIS 228 HE1 -0.01 -0.03 0.00 -0.04 7.75 7.67 2o3uA1 ASN 229 H -0.05 0.27 -0.31 -0.55 8.53 7.89 2o3uA1 ASN 229 HA -0.01 0.20 0.88 -0.75 4.76 5.08 2o3uA1 ASN 229 HB2 -0.02 0.01 0.05 -0.04 2.88 2.88 2o3uA1 ASN 229 HB3 -0.01 -0.04 0.10 -0.04 2.79 2.80 2o3uA1 ASN 229 HD21 0.01 -0.09 -0.07 -0.04 7.03 6.83 2o3uA1 ASN 229 HD22 0.01 0.64 0.04 -0.04 7.74 8.39 2o3uA1 LEU 230 H -0.06 0.16 -0.12 -0.55 8.37 7.80 2o3uA1 LEU 230 HA -0.05 0.17 0.52 -0.75 4.35 4.24 2o3uA1 LEU 230 HB2 -0.07 0.09 -0.01 -0.04 1.64 1.61 2o3uA1 LEU 230 HB3 -0.05 -0.01 -0.15 -0.04 1.64 1.39 2o3uA1 LEU 230 HG -0.06 0.15 0.01 -0.04 1.64 1.70 2o3uA1 LEU 230 HD13 -0.04 -0.02 -0.08 -0.04 0.93 0.75 2o3uA1 LEU 230 HD23 -0.04 0.02 -0.02 -0.04 0.89 0.81 2o3uA1 GLN 231 H -0.04 0.23 0.11 -0.55 8.47 8.22 2o3uA1 GLN 231 HA -0.02 0.21 0.56 -0.75 4.36 4.35 2o3uA1 GLN 231 HB2 -0.03 -0.04 0.24 -0.04 2.15 2.27 2o3uA1 GLN 231 HB3 -0.02 -0.10 0.09 -0.04 2.02 1.95 2o3uA1 GLN 231 HG2 -0.03 0.09 0.14 -0.04 2.40 2.56 2o3uA1 GLN 231 HG3 -0.03 0.10 0.14 -0.04 2.39 2.56 2o3uA1 GLN 231 HE21 -0.02 -0.11 -0.04 -0.04 6.97 6.76 2o3uA1 GLN 231 HE22 -0.02 0.49 -0.21 -0.04 7.69 7.91 2o3uA1 PRO 232 HA -0.02 0.17 0.34 -0.51 4.44 4.41 2o3uA1 PRO 232 HB2 -0.01 -0.10 -0.00 -0.04 2.28 2.12 2o3uA1 PRO 232 HB3 -0.02 0.26 0.06 -0.04 2.02 2.29 2o3uA1 PRO 232 HG2 -0.01 -0.02 0.11 -0.04 2.03 2.07 2o3uA1 PRO 232 HG3 -0.02 0.09 0.05 -0.04 2.03 2.11 2o3uA1 PRO 232 HD2 -0.02 -0.03 0.21 -0.04 3.68 3.80 2o3uA1 PRO 232 HD3 -0.02 0.46 0.36 -0.04 3.65 4.41 2o3uA1 GLU 233 H -0.02 0.06 -0.24 -0.55 8.60 7.85 2o3uA1 GLU 233 HA -0.01 0.09 0.55 -0.75 4.29 4.16 2o3uA1 GLU 233 HB2 -0.02 -0.00 0.01 -0.04 2.09 2.04 2o3uA1 GLU 233 HB3 -0.01 -0.02 0.06 -0.04 1.99 1.97 2o3uA1 GLU 233 HG2 -0.01 -0.03 0.02 -0.04 2.34 2.28 2o3uA1 GLU 233 HG3 -0.01 0.02 0.03 -0.04 2.34 2.34 2o3uA1 LYS 234 H -0.02 0.31 -0.24 -0.55 8.42 7.92 2o3uA1 LYS 234 HA -0.02 0.10 0.74 -0.75 4.32 4.39 2o3uA1 LYS 234 HB2 -0.03 0.14 0.17 -0.04 1.87 2.11 2o3uA1 LYS 234 HB3 -0.03 -0.08 0.05 -0.04 1.79 1.68 2o3uA1 LYS 234 HG2 -0.02 -0.06 -0.01 -0.04 1.46 1.32 2o3uA1 LYS 234 HG3 -0.02 -0.10 -0.14 -0.04 1.46 1.15 2o3uA1 LYS 234 HD2 -0.02 -0.09 -0.00 -0.04 1.69 1.53 2o3uA1 LYS 234 HD3 -0.03 0.00 0.06 -0.04 1.68 1.67 2o3uA1 LYS 234 HE2 -0.04 0.41 -0.11 -0.04 2.99 3.20 2o3uA1 LYS 234 HE3 -0.04 -0.15 -0.10 -0.04 2.99 2.66 2o3uA1 VAL 235 H -0.03 0.61 0.13 -0.55 8.24 8.40 2o3uA1 VAL 235 HA -0.04 -0.06 0.56 -0.75 4.13 3.83 2o3uA1 VAL 235 HB -0.04 0.04 -0.16 -0.04 2.12 1.93 2o3uA1 VAL 235 HG13 -0.04 -0.01 -0.35 -0.04 0.97 0.53 2o3uA1 VAL 235 HG23 -0.05 -0.02 -0.23 -0.04 0.95 0.61 2o3uA1 GLN 236 H -0.03 0.31 0.34 -0.55 8.47 8.54 2o3uA1 GLN 236 HA -0.02 0.18 0.65 -0.75 4.36 4.42 2o3uA1 GLN 236 HB2 -0.02 -0.02 0.12 -0.04 2.15 2.19 2o3uA1 GLN 236 HB3 -0.03 -0.03 0.02 -0.04 2.02 1.94 2o3uA1 GLN 236 HG2 -0.01 -0.00 0.02 -0.04 2.40 2.36 2o3uA1 GLN 236 HG3 -0.01 0.01 0.02 -0.04 2.39 2.37 2o3uA1 GLN 236 HE21 -0.00 -0.04 -0.04 -0.04 6.97 6.85 2o3uA1 GLN 236 HE22 -0.00 0.02 -0.02 -0.04 7.69 7.65 2o3uA1 THR 237 H -0.05 0.51 0.20 -0.55 8.28 8.39 2o3uA1 THR 237 HA -0.04 0.26 0.82 -0.75 4.39 4.68 2o3uA1 THR 237 HB -0.09 -0.06 -0.04 -0.04 4.32 4.08 2o3uA1 THR 237 HG23 -0.10 -0.03 -0.40 -0.04 1.22 0.65 2o3uA1 LEU 238 H -0.02 0.74 0.23 -0.55 8.37 8.77 2o3uA1 LEU 238 HA -0.12 0.27 0.94 -0.75 4.35 4.68 2o3uA1 LEU 238 HB2 0.01 0.05 -0.01 -0.04 1.64 1.65 2o3uA1 LEU 238 HB3 0.13 0.02 0.11 -0.04 1.64 1.85 2o3uA1 LEU 238 HG 0.08 -0.06 -0.44 -0.04 1.64 1.18 2o3uA1 LEU 238 HD13 0.03 0.03 -0.26 -0.04 0.93 0.70 2o3uA1 LEU 238 HD23 0.24 -0.02 -0.14 -0.04 0.89 0.93 2o3uA1 GLU 239 H -0.32 0.83 0.24 -0.55 8.60 8.80 2o3uA1 GLU 239 HA -0.38 0.23 1.06 -0.75 4.29 4.45 2o3uA1 GLU 239 HB2 -0.22 -0.02 -0.12 -0.04 2.09 1.69 2o3uA1 GLU 239 HB3 -0.50 0.06 0.03 -0.04 1.99 1.54 2o3uA1 GLU 239 HG2 0.03 -0.07 -0.43 -0.04 2.34 1.83 2o3uA1 GLU 239 HG3 -0.02 0.00 -0.30 -0.04 2.34 1.98 2o3uA1 ALA 240 H -0.38 0.73 0.36 -0.55 8.40 8.56 2o3uA1 ALA 240 HA -0.16 0.22 0.94 -0.75 4.34 4.59 2o3uA1 ALA 240 HB3 0.09 -0.02 0.01 -0.04 1.41 1.45 2o3uA1 TRP 241 H -0.04 0.83 0.39 -0.55 7.97 8.61 2o3uA1 TRP 241 HA -0.13 0.28 1.01 -0.75 4.62 5.03 2o3uA1 TRP 241 HB2 -0.18 -0.07 0.17 -0.04 3.23 3.11 2o3uA1 TRP 241 HB3 -0.27 -0.03 -0.04 -0.04 3.23 2.85 2o3uA1 TRP 241 HD1 -0.09 0.10 -0.43 -0.04 7.22 6.76 2o3uA1 TRP 241 HE1 0.09 0.03 -0.19 -0.04 10.20 10.08 2o3uA1 TRP 241 HE3 -0.41 -0.09 -0.09 -0.04 7.59 6.95 2o3uA1 TRP 241 HZ2 -0.17 0.05 -0.11 -0.04 7.44 7.17 2o3uA1 TRP 241 HZ3 -1.18 -0.01 -0.11 -0.04 7.13 5.78 2o3uA1 TRP 241 HH2 -0.16 0.06 -0.11 -0.04 7.19 6.93 2o3uA1 VAL 242 H 0.06 0.76 0.25 -0.55 8.24 8.76 2o3uA1 VAL 242 HA 0.04 0.13 0.86 -0.75 4.13 4.41 2o3uA1 VAL 242 HB 0.02 -0.07 0.05 -0.04 2.12 2.08 2o3uA1 VAL 242 HG13 -0.05 -0.00 -0.23 -0.04 0.97 0.65 2o3uA1 VAL 242 HG23 0.07 0.02 -0.22 -0.04 0.95 0.78 2o3uA1 ILE 243 H 0.01 0.70 0.39 -0.55 8.25 8.81 2o3uA1 ILE 243 HA -0.01 0.12 0.51 -0.75 4.18 4.05 2o3uA1 ILE 243 HB 0.00 -0.11 0.22 -0.04 1.89 1.97 2o3uA1 ILE 243 HG12 0.02 0.15 0.14 -0.04 1.49 1.76 2o3uA1 ILE 243 HG13 0.01 -0.08 -0.02 -0.04 1.21 1.08 2o3uA1 ILE 243 HG23 0.00 0.02 -0.08 -0.04 0.93 0.83 2o3uA1 ILE 243 HD13 -0.08 -0.01 -0.14 -0.04 0.88 0.61 2o3uA1 HIS 244 H 0.19 0.79 0.37 -0.55 8.41 9.21 2o3uA1 HIS 244 HA -0.02 -0.09 0.64 -0.75 4.63 4.41 2o3uA1 HIS 244 HB2 -0.00 0.23 0.29 -0.04 3.26 3.75 2o3uA1 HIS 244 HB3 0.03 0.06 0.08 -0.04 3.20 3.32 2o3uA1 HIS 244 HD2 -0.19 0.12 -0.04 -0.04 6.97 6.82 2o3uA1 HIS 244 HE1 0.05 0.44 0.04 -0.04 7.75 8.23 2o3uA1 GLY 245 H -0.00 0.07 0.15 -0.55 8.43 8.11 2o3uA1 GLY 245 HA2 0.04 0.17 0.75 -0.51 4.01 4.46 2o3uA1 GLY 245 HA3 0.02 -0.03 0.30 -0.51 4.01 3.79 2o3uA1 GLY 246 H 0.06 -0.09 0.05 -0.55 8.43 7.91 2o3uA1 GLY 246 HA2 0.05 0.01 0.42 -0.51 4.01 3.98 2o3uA1 GLY 246 HA3 0.08 0.02 0.25 -0.51 4.01 3.85 2o3uA1 ARG 247 H 0.05 0.07 0.16 -0.55 8.46 8.19 2o3uA1 ARG 247 HA 0.04 0.03 0.42 -0.75 4.34 4.08 2o3uA1 ARG 247 HB2 0.03 -0.04 0.16 -0.04 1.90 2.01 2o3uA1 ARG 247 HB3 0.03 0.00 -0.05 -0.04 1.80 1.73 2o3uA1 ARG 247 HG2 0.02 0.01 0.06 -0.04 1.67 1.72 2o3uA1 ARG 247 HG3 0.03 0.04 0.09 -0.04 1.67 1.79 2o3uA1 ARG 247 HD2 0.02 0.01 0.05 -0.04 3.22 3.25 2o3uA1 ARG 247 HD3 0.02 -0.02 0.03 -0.04 3.22 3.21 2o3uA1 GLU 248 H 0.04 0.11 0.16 -0.55 8.60 8.36 2o3uA1 GLU 248 HA 0.01 0.01 0.36 -0.75 4.29 3.91 2o3uA1 GLU 248 HB2 0.01 0.01 -0.06 -0.04 2.09 2.02 2o3uA1 GLU 248 HB3 -0.00 0.03 0.08 -0.04 1.99 2.06 2o3uA1 GLU 248 HG2 0.01 0.04 -0.00 -0.04 2.34 2.34 2o3uA1 GLU 248 HG3 0.02 -0.12 -0.12 -0.04 2.34 2.07 2o3uA1 ASP 249 H 0.00 0.05 0.18 -0.55 8.40 8.08 2o3uA1 ASP 249 HA -0.11 0.07 0.39 -0.75 4.63 4.22 2o3uA1 ASP 249 HB2 -0.04 0.07 0.09 -0.04 2.71 2.78 2o3uA1 ASP 249 HB3 -0.05 -0.00 0.11 -0.04 2.70 2.72 2o3uA1 SER 250 H 0.05 -0.01 0.09 -0.55 8.46 8.04 2o3uA1 SER 250 HA 0.11 -0.05 0.32 -0.75 4.49 4.12 2o3uA1 SER 250 HB2 0.21 0.09 -0.52 -0.04 3.95 3.69 2o3uA1 SER 250 HB3 0.50 0.20 -0.03 -0.04 3.93 4.57 2o3uA1 ARG 251 H 0.17 0.05 0.11 -0.55 8.46 8.24 2o3uA1 ARG 251 HA 0.13 0.10 0.22 -0.75 4.34 4.03 2o3uA1 ARG 251 HB2 0.08 -0.02 -0.01 -0.04 1.90 1.91 2o3uA1 ARG 251 HB3 0.08 0.03 -0.02 -0.04 1.80 1.85 2o3uA1 ARG 251 HG2 0.05 0.05 0.00 -0.04 1.67 1.73 2o3uA1 ARG 251 HG3 0.07 0.01 -0.02 -0.04 1.67 1.68 2o3uA1 ARG 251 HD2 0.05 0.03 0.02 -0.04 3.22 3.28 2o3uA1 ARG 251 HD3 0.07 -0.09 0.10 -0.04 3.22 3.26 2o3uA1 ASP 252 H 0.12 0.18 0.10 -0.55 8.40 8.24 2o3uA1 ASP 252 HA 0.17 0.14 0.77 -0.75 4.63 4.95 2o3uA1 ASP 252 HB2 0.11 0.10 0.14 -0.04 2.71 3.02 2o3uA1 ASP 252 HB3 0.08 0.01 0.22 -0.04 2.70 2.97 2o3uA1 LEU 253 H 0.12 0.39 -0.01 -0.55 8.37 8.32 2o3uA1 LEU 253 HA 0.03 0.12 0.45 -0.75 4.35 4.19 2o3uA1 LEU 253 HB2 -0.08 0.03 0.01 -0.04 1.64 1.56 2o3uA1 LEU 253 HB3 -0.06 -0.02 0.09 -0.04 1.64 1.61 2o3uA1 LEU 253 HG -0.08 0.16 -0.07 -0.04 1.64 1.61 2o3uA1 LEU 253 HD13 -0.54 0.02 0.02 -0.04 0.93 0.40 2o3uA1 LEU 253 HD23 -0.03 -0.01 -0.07 -0.04 0.89 0.74 2o3uA1 CYS 254 H 0.05 0.10 -0.28 -0.55 8.50 7.82 2o3uA1 CYS 254 HA 0.09 0.10 0.56 -0.75 4.58 4.57 2o3uA1 CYS 254 HB2 0.06 0.01 -0.08 -0.04 2.97 2.91 2o3uA1 CYS 254 HB3 0.09 0.09 -0.03 -0.04 2.97 3.08 2o3uA1 GLN 255 H 0.06 0.30 -0.50 -0.55 8.47 7.78 2o3uA1 GLN 255 HA 0.05 0.20 0.70 -0.75 4.36 4.56 2o3uA1 GLN 255 HB2 0.04 0.09 0.03 -0.04 2.15 2.28 2o3uA1 GLN 255 HB3 0.04 -0.01 0.10 -0.04 2.02 2.11 2o3uA1 GLN 255 HG2 0.06 -0.05 -0.02 -0.04 2.40 2.34 2o3uA1 GLN 255 HG3 0.04 -0.00 0.01 -0.04 2.39 2.40 2o3uA1 GLN 255 HE21 0.05 0.07 -0.14 -0.04 6.97 6.91 2o3uA1 GLN 255 HE22 0.06 -0.09 -0.15 -0.04 7.69 7.47 2o3uA1 ASP 256 H 0.04 0.31 -0.34 -0.55 8.40 7.86 2o3uA1 ASP 256 HA 0.03 0.13 0.42 -0.75 4.63 4.45 2o3uA1 ASP 256 HB2 0.02 0.06 0.17 -0.04 2.71 2.93 2o3uA1 ASP 256 HB3 0.04 -0.02 0.13 -0.04 2.70 2.81 2o3uA1 PRO 257 HA 0.02 0.13 0.40 -0.51 4.44 4.48 2o3uA1 PRO 257 HB2 0.03 -0.01 0.08 -0.04 2.28 2.34 2o3uA1 PRO 257 HB3 0.02 0.08 0.11 -0.04 2.02 2.18 2o3uA1 PRO 257 HG2 0.02 0.06 0.12 -0.04 2.03 2.18 2o3uA1 PRO 257 HG3 0.02 0.10 0.13 -0.04 2.03 2.24 2o3uA1 PRO 257 HD2 0.02 0.06 0.24 -0.04 3.68 3.96 2o3uA1 PRO 257 HD3 0.02 0.21 0.25 -0.04 3.65 4.09 2o3uA1 THR 258 H 0.05 0.11 -0.21 -0.55 8.28 7.68 2o3uA1 THR 258 HA 0.11 0.14 0.45 -0.75 4.39 4.34 2o3uA1 THR 258 HB 0.21 0.19 0.13 -0.04 4.32 4.82 2o3uA1 THR 258 HG23 0.05 0.01 0.08 -0.04 1.22 1.33 2o3uA1 ILE 259 H 0.06 0.23 -0.25 -0.55 8.25 7.73 2o3uA1 ILE 259 HA -0.02 0.02 0.53 -0.75 4.18 3.95 2o3uA1 ILE 259 HB 0.06 0.18 -0.05 -0.04 1.89 2.04 2o3uA1 ILE 259 HG12 0.08 -0.16 -0.03 -0.04 1.49 1.34 2o3uA1 ILE 259 HG13 0.09 0.14 -0.00 -0.04 1.21 1.39 2o3uA1 ILE 259 HG23 0.20 -0.01 -0.09 -0.04 0.93 0.99 2o3uA1 ILE 259 HD13 0.15 -0.01 -0.16 -0.04 0.88 0.81 2o3uA1 LYS 260 H -0.01 0.45 -0.23 -0.55 8.42 8.08 2o3uA1 LYS 260 HA -0.09 0.07 0.44 -0.75 4.32 3.98 2o3uA1 LYS 260 HB2 -0.01 0.13 0.01 -0.04 1.87 1.96 2o3uA1 LYS 260 HB3 -0.03 -0.02 0.00 -0.04 1.79 1.71 2o3uA1 LYS 260 HG2 0.01 0.14 -0.26 -0.04 1.46 1.31 2o3uA1 LYS 260 HG3 0.01 -0.02 -0.07 -0.04 1.46 1.35 2o3uA1 LYS 260 HD2 0.02 -0.05 -0.13 -0.04 1.69 1.48 2o3uA1 LYS 260 HD3 0.03 0.01 -0.06 -0.04 1.68 1.62 2o3uA1 LYS 260 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 2o3uA1 LYS 260 HE3 0.00 -0.03 -0.00 -0.04 2.99 2.92 2o3uA1 GLU 261 H -0.03 0.25 -0.36 -0.55 8.60 7.92 2o3uA1 GLU 261 HA -0.05 0.07 0.49 -0.75 4.29 4.06 2o3uA1 GLU 261 HB2 0.05 0.06 0.12 -0.04 2.09 2.27 2o3uA1 GLU 261 HB3 0.12 0.14 0.16 -0.04 1.99 2.37 2o3uA1 GLU 261 HG2 0.14 0.00 -0.18 -0.04 2.34 2.27 2o3uA1 GLU 261 HG3 0.05 0.02 0.01 -0.04 2.34 2.38 2o3uA1 LEU 262 H -0.27 0.44 -0.12 -0.55 8.37 7.87 2o3uA1 LEU 262 HA -0.75 0.03 0.37 -0.75 4.35 3.24 2o3uA1 LEU 262 HB2 -1.33 -0.07 0.06 -0.04 1.64 0.27 2o3uA1 LEU 262 HB3 -0.59 0.12 0.16 -0.04 1.64 1.29 2o3uA1 LEU 262 HG -0.67 0.07 -0.31 -0.04 1.64 0.70 2o3uA1 LEU 262 HD13 -0.69 -0.01 -0.06 -0.04 0.93 0.12 2o3uA1 LEU 262 HD23 0.02 -0.03 -0.11 -0.04 0.89 0.73 2o3uA1 GLU 263 H -0.72 0.66 -0.09 -0.55 8.60 7.90 2o3uA1 GLU 263 HA -0.99 0.01 0.41 -0.75 4.29 2.97 2o3uA1 GLU 263 HB2 -0.56 0.04 0.07 -0.04 2.09 1.60 2o3uA1 GLU 263 HB3 -0.25 0.10 0.09 -0.04 1.99 1.89 2o3uA1 GLU 263 HG2 -0.07 0.02 -0.25 -0.04 2.34 1.99 2o3uA1 GLU 263 HG3 0.07 -0.03 0.01 -0.04 2.34 2.34 2o3uA1 SER 264 H -0.22 0.45 -0.36 -0.55 8.46 7.78 2o3uA1 SER 264 HA -0.09 0.01 0.41 -0.75 4.49 4.07 2o3uA1 SER 264 HB2 -0.07 0.02 0.14 -0.04 3.95 4.00 2o3uA1 SER 264 HB3 -0.09 0.10 0.19 -0.04 3.93 4.09 2o3uA1 ILE 265 H -0.19 0.55 -0.11 -0.55 8.25 7.95 2o3uA1 ILE 265 HA -0.05 0.02 0.37 -0.75 4.18 3.76 2o3uA1 ILE 265 HB -0.23 0.05 0.15 -0.04 1.89 1.83 2o3uA1 ILE 265 HG12 0.02 -0.02 -0.01 -0.04 1.49 1.45 2o3uA1 ILE 265 HG13 -0.04 0.06 0.02 -0.04 1.21 1.21 2o3uA1 ILE 265 HG23 -0.12 0.00 -0.19 -0.04 0.93 0.58 2o3uA1 ILE 265 HD13 0.09 -0.04 -0.11 -0.04 0.88 0.79 2o3uA1 ILE 266 H -0.23 0.57 -0.09 -0.55 8.25 7.95 2o3uA1 ILE 266 HA -0.11 0.08 0.37 -0.75 4.18 3.76 2o3uA1 ILE 266 HB -0.17 0.06 0.10 -0.04 1.89 1.84 2o3uA1 ILE 266 HG12 -0.25 -0.04 -0.00 -0.04 1.49 1.16 2o3uA1 ILE 266 HG13 -0.06 -0.10 -0.07 -0.04 1.21 0.93 2o3uA1 ILE 266 HG23 0.05 0.04 -0.25 -0.04 0.93 0.72 2o3uA1 ILE 266 HD13 -0.12 0.00 -0.04 -0.04 0.88 0.69 2o3uA1 SER 267 H -0.09 0.61 -0.09 -0.55 8.46 8.35 2o3uA1 SER 267 HA -0.01 0.24 0.49 -0.75 4.49 4.46 2o3uA1 SER 267 HB2 -0.04 0.03 0.13 -0.04 3.95 4.03 2o3uA1 SER 267 HB3 -0.01 -0.09 0.03 -0.04 3.93 3.82 2o3uA1 LYS 268 H -0.05 0.46 -0.27 -0.55 8.42 8.02 2o3uA1 LYS 268 HA -0.02 0.01 0.54 -0.75 4.32 4.10 2o3uA1 LYS 268 HB2 -0.02 0.15 0.14 -0.04 1.87 2.10 2o3uA1 LYS 268 HB3 -0.01 -0.07 0.10 -0.04 1.79 1.76 2o3uA1 LYS 268 HG2 -0.02 -0.07 0.05 -0.04 1.46 1.39 2o3uA1 LYS 268 HG3 -0.03 0.08 0.07 -0.04 1.46 1.55 2o3uA1 LYS 268 HD2 -0.02 -0.01 -0.04 -0.04 1.69 1.58 2o3uA1 LYS 268 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.63 2o3uA1 LYS 268 HE2 -0.01 -0.02 0.00 -0.04 2.99 2.92 2o3uA1 LYS 268 HE3 -0.01 -0.06 -0.01 -0.04 2.99 2.87 2o3uA1 ARG 269 H -0.04 0.35 -0.46 -0.55 8.46 7.76 2o3uA1 ARG 269 HA -0.01 0.09 0.82 -0.75 4.34 4.49 2o3uA1 ARG 269 HB2 -0.04 0.11 0.10 -0.04 1.90 2.02 2o3uA1 ARG 269 HB3 -0.03 -0.03 0.14 -0.04 1.80 1.84 2o3uA1 ARG 269 HG2 0.00 -0.08 -0.04 -0.04 1.67 1.51 2o3uA1 ARG 269 HG3 -0.05 0.25 0.00 -0.04 1.67 1.83 2o3uA1 ARG 269 HD2 -0.04 -0.12 -0.05 -0.04 3.22 2.97 2o3uA1 ARG 269 HD3 -0.09 0.07 0.01 -0.04 3.22 3.17 2o3uA1 ASN 270 H -0.02 0.39 -0.41 -0.55 8.53 7.95 2o3uA1 ASN 270 HA -0.01 0.01 0.31 -0.75 4.76 4.31 2o3uA1 ASN 270 HB2 -0.01 0.24 0.25 -0.04 2.88 3.32 2o3uA1 ASN 270 HB3 -0.01 -0.06 0.24 -0.04 2.79 2.92 2o3uA1 ASN 270 HD21 -0.01 -0.08 -0.04 -0.04 7.03 6.86 2o3uA1 ASN 270 HD22 -0.01 0.01 -0.05 -0.04 7.74 7.65 2o3uA1 ILE 271 H -0.01 0.36 -0.03 -0.55 8.25 8.02 2o3uA1 ILE 271 HA -0.01 0.28 0.71 -0.75 4.18 4.41 2o3uA1 ILE 271 HB -0.02 -0.02 -0.08 -0.04 1.89 1.73 2o3uA1 ILE 271 HG12 -0.02 0.24 -0.15 -0.04 1.49 1.52 2o3uA1 ILE 271 HG13 -0.02 0.04 -0.54 -0.04 1.21 0.65 2o3uA1 ILE 271 HG23 -0.01 0.02 -0.38 -0.04 0.93 0.52 2o3uA1 ILE 271 HD13 -0.04 -0.04 -0.26 -0.04 0.88 0.50 2o3uA1 GLN 272 H -0.00 0.66 0.26 -0.55 8.47 8.84 2o3uA1 GLN 272 HA 0.03 0.05 0.60 -0.75 4.36 4.29 2o3uA1 GLN 272 HB2 -0.01 -0.00 0.07 -0.04 2.15 2.16 2o3uA1 GLN 272 HB3 0.00 -0.05 0.02 -0.04 2.02 1.95 2o3uA1 GLN 272 HG2 0.01 -0.04 0.01 -0.04 2.40 2.33 2o3uA1 GLN 272 HG3 -0.00 0.14 0.06 -0.04 2.39 2.54 2o3uA1 GLN 272 HE21 -0.01 -0.07 -0.08 -0.04 6.97 6.77 2o3uA1 GLN 272 HE22 -0.02 0.10 -0.18 -0.04 7.69 7.55 2o3uA1 PHE 273 H 0.12 0.17 0.20 -0.55 8.34 8.27 2o3uA1 PHE 273 HA -0.05 0.32 1.12 -0.75 4.62 5.25 2o3uA1 PHE 273 HB2 -0.06 0.07 -0.03 -0.04 3.15 3.09 2o3uA1 PHE 273 HB3 -0.04 -0.04 0.11 -0.04 3.06 3.05 2o3uA1 PHE 273 HD2 -0.05 0.02 -0.09 -0.04 7.28 7.12 2o3uA1 PHE 273 HE2 -0.04 -0.06 -0.13 -0.04 7.38 7.11 2o3uA1 PHE 273 HZ -0.03 -0.13 -0.06 -0.04 7.32 7.06 2o3uA1 SER 274 H -0.83 0.71 0.39 -0.55 8.46 8.18 2o3uA1 SER 274 HA -0.27 0.14 0.87 -0.75 4.49 4.48 2o3uA1 SER 274 HB2 -0.16 0.03 -0.22 -0.04 3.95 3.56 2o3uA1 SER 274 HB3 -0.25 -0.06 -0.02 -0.04 3.93 3.56 2o3uA1 CYS 275 H -0.17 0.26 0.20 -0.55 8.50 8.24 2o3uA1 CYS 275 HA -0.17 0.27 0.92 -0.75 4.58 4.83 2o3uA1 CYS 275 HB2 -0.11 0.05 -0.13 -0.04 2.97 2.74 2o3uA1 CYS 275 HB3 0.02 -0.01 0.03 -0.04 2.97 2.97 2o3uA1 LYS 276 H 0.07 0.66 0.35 -0.55 8.42 8.94 2o3uA1 LYS 276 HA -0.02 0.10 0.81 -0.75 4.32 4.46 2o3uA1 LYS 276 HB2 0.08 0.02 0.01 -0.04 1.87 1.93 2o3uA1 LYS 276 HB3 -0.13 0.08 -0.05 -0.04 1.79 1.65 2o3uA1 LYS 276 HG2 -0.02 0.01 0.06 -0.04 1.46 1.47 2o3uA1 LYS 276 HG3 0.03 0.03 -0.38 -0.04 1.46 1.09 2o3uA1 LYS 276 HD2 0.13 -0.01 -0.14 -0.04 1.69 1.63 2o3uA1 LYS 276 HD3 -0.09 0.01 -0.06 -0.04 1.68 1.49 2o3uA1 LYS 276 HE2 0.06 0.02 -0.07 -0.04 2.99 2.96 2o3uA1 LYS 276 HE3 0.01 0.00 -0.03 -0.04 2.99 2.93 2o3uA1 ASN 277 H -0.12 0.18 0.17 -0.55 8.53 8.22 2o3uA1 ASN 277 HA -0.13 0.11 0.79 -0.75 4.76 4.78 2o3uA1 ASN 277 HB2 -0.60 0.03 0.16 -0.04 2.88 2.43 2o3uA1 ASN 277 HB3 -1.26 0.09 -0.04 -0.04 2.79 1.54 2o3uA1 ASN 277 HD21 0.05 -0.18 0.07 -0.04 7.03 6.93 2o3uA1 ASN 277 HD22 -0.01 0.11 0.09 -0.04 7.74 7.89 2o3uA1 ILE 278 H -0.15 0.84 0.22 -0.55 8.25 8.60 2o3uA1 ILE 278 HA -0.28 0.16 0.82 -0.75 4.18 4.12 2o3uA1 ILE 278 HB -0.23 -0.06 -0.00 -0.04 1.89 1.57 2o3uA1 ILE 278 HG12 -0.63 0.11 -0.10 -0.04 1.49 0.82 2o3uA1 ILE 278 HG13 -0.44 -0.03 -0.37 -0.04 1.21 0.33 2o3uA1 ILE 278 HG23 -0.28 -0.01 -0.18 -0.04 0.93 0.43 2o3uA1 ILE 278 HD13 -1.31 0.00 -0.11 -0.04 0.88 -0.59 2o3uA1 TYR 279 H -0.12 0.23 -0.02 -0.55 8.29 7.82 2o3uA1 TYR 279 HA -0.61 0.06 0.41 -0.75 4.56 3.68 2o3uA1 TYR 279 HB2 -0.16 -0.07 0.13 -0.04 3.06 2.92 2o3uA1 TYR 279 HB3 -0.18 0.22 0.09 -0.04 2.98 3.07 2o3uA1 TYR 279 HD2 -0.33 0.10 0.07 -0.04 7.15 6.95 2o3uA1 TYR 279 HE2 -0.07 0.09 -0.05 -0.04 6.85 6.79 2o3uA1 ARG 280 H 0.03 0.08 -0.18 -0.55 8.46 7.84 2o3uA1 ARG 280 HA 0.05 0.31 0.89 -0.75 4.34 4.83 2o3uA1 ARG 280 HB2 0.04 0.03 0.08 -0.04 1.90 2.01 2o3uA1 ARG 280 HB3 0.04 -0.24 0.13 -0.04 1.80 1.69 2o3uA1 ARG 280 HG2 0.03 -0.04 0.07 -0.04 1.67 1.69 2o3uA1 ARG 280 HG3 0.04 0.25 -0.09 -0.04 1.67 1.83 2o3uA1 ARG 280 HD2 0.00 0.07 -0.02 -0.04 3.22 3.23 2o3uA1 ARG 280 HD3 0.02 -0.05 0.02 -0.04 3.22 3.16 2o3uA1 PRO 281 HA 0.11 0.05 0.42 -0.51 4.44 4.50 2o3uA1 PRO 281 HB2 0.07 0.02 -0.04 -0.04 2.28 2.29 2o3uA1 PRO 281 HB3 0.04 0.01 0.07 -0.04 2.02 2.10 2o3uA1 PRO 281 HG2 0.05 -0.02 0.07 -0.04 2.03 2.09 2o3uA1 PRO 281 HG3 0.04 0.21 0.07 -0.04 2.03 2.31 2o3uA1 PRO 281 HD2 0.05 0.15 0.19 -0.04 3.68 4.03 2o3uA1 PRO 281 HD3 0.05 0.30 -0.06 -0.04 3.65 3.89 2o3uA1 ASP 282 H 0.05 0.16 -0.21 -0.55 8.40 7.85 2o3uA1 ASP 282 HA 0.05 0.11 0.49 -0.75 4.63 4.53 2o3uA1 ASP 282 HB2 0.02 0.07 -0.04 -0.04 2.71 2.72 2o3uA1 ASP 282 HB3 0.03 0.03 0.06 -0.04 2.70 2.78 2o3uA1 LYS 283 H 0.05 0.15 -0.20 -0.55 8.42 7.87 2o3uA1 LYS 283 HA 0.02 0.09 0.41 -0.75 4.32 4.09 2o3uA1 LYS 283 HB2 0.03 -0.04 0.07 -0.04 1.87 1.88 2o3uA1 LYS 283 HB3 0.05 0.07 0.09 -0.04 1.79 1.95 2o3uA1 LYS 283 HG2 0.03 0.04 -0.09 -0.04 1.46 1.39 2o3uA1 LYS 283 HG3 0.01 -0.01 0.01 -0.04 1.46 1.43 2o3uA1 LYS 283 HD2 0.00 0.12 -0.02 -0.04 1.69 1.75 2o3uA1 LYS 283 HD3 0.01 -0.06 -0.00 -0.04 1.68 1.58 2o3uA1 LYS 283 HE2 -0.00 0.01 0.02 -0.04 2.99 2.97 2o3uA1 LYS 283 HE3 0.01 -0.07 0.01 -0.04 2.99 2.90 2o3uA1 PHE 284 H 0.17 0.35 -0.16 -0.55 8.34 8.15 2o3uA1 PHE 284 HA -0.05 0.08 0.40 -0.75 4.62 4.30 2o3uA1 PHE 284 HB2 -0.10 -0.05 0.04 -0.04 3.15 3.01 2o3uA1 PHE 284 HB3 -0.04 0.05 0.15 -0.04 3.06 3.18 2o3uA1 PHE 284 HD2 -0.11 0.00 -0.04 -0.04 7.28 7.09 2o3uA1 PHE 284 HE2 -0.31 0.01 -0.09 -0.04 7.38 6.95 2o3uA1 PHE 284 HZ -0.74 0.03 -0.10 -0.04 7.32 6.47 2o3uA1 LEU 285 H 0.10 0.53 -0.09 -0.55 8.37 8.36 2o3uA1 LEU 285 HA -0.23 0.02 0.24 -0.75 4.35 3.63 2o3uA1 LEU 285 HB2 0.04 0.07 0.15 -0.04 1.64 1.86 2o3uA1 LEU 285 HB3 -0.01 0.03 -0.06 -0.04 1.64 1.56 2o3uA1 LEU 285 HG 0.14 -0.03 0.01 -0.04 1.64 1.72 2o3uA1 LEU 285 HD13 0.05 -0.01 -0.05 -0.04 0.93 0.88 2o3uA1 LEU 285 HD23 0.06 -0.00 -0.14 -0.04 0.89 0.77 2o3uA1 GLN 286 H -0.03 0.36 -0.32 -0.55 8.47 7.93 2o3uA1 GLN 286 HA -0.04 0.02 0.41 -0.75 4.36 3.99 2o3uA1 GLN 286 HB2 -0.01 0.02 0.11 -0.04 2.15 2.23 2o3uA1 GLN 286 HB3 -0.02 0.07 0.09 -0.04 2.02 2.13 2o3uA1 GLN 286 HG2 -0.01 -0.06 -0.02 -0.04 2.40 2.26 2o3uA1 GLN 286 HG3 -0.02 0.07 -0.13 -0.04 2.39 2.27 2o3uA1 GLN 286 HE21 -0.02 0.00 -0.01 -0.04 6.97 6.90 2o3uA1 GLN 286 HE22 -0.01 -0.01 -0.00 -0.04 7.69 7.62 2o3uA1 CYS 287 H -0.07 0.61 -0.11 -0.55 8.50 8.37 2o3uA1 CYS 287 HA -0.05 0.19 0.35 -0.75 4.58 4.32 2o3uA1 CYS 287 HB2 -0.07 0.07 0.14 -0.04 2.97 3.07 2o3uA1 CYS 287 HB3 -0.04 -0.09 0.01 -0.04 2.97 2.81 2o3uA1 VAL 288 H -0.24 0.37 -0.34 -0.55 8.24 7.49 2o3uA1 VAL 288 HA -0.14 0.03 0.44 -0.75 4.13 3.71 2o3uA1 VAL 288 HB -0.23 0.10 0.10 -0.04 2.12 2.06 2o3uA1 VAL 288 HG13 -0.20 -0.01 -0.07 -0.04 0.97 0.66 2o3uA1 VAL 288 HG23 -0.63 0.04 -0.09 -0.04 0.95 0.24 2o3uA1 LYS 289 H -0.11 0.45 -0.04 -0.55 8.42 8.17 2o3uA1 LYS 289 HA -0.07 0.02 0.45 -0.75 4.32 3.97 2o3uA1 LYS 289 HB2 -0.05 0.08 0.16 -0.04 1.87 2.01 2o3uA1 LYS 289 HB3 -0.04 -0.06 0.03 -0.04 1.79 1.67 2o3uA1 LYS 289 HG2 -0.06 -0.01 0.04 -0.04 1.46 1.39 2o3uA1 LYS 289 HG3 -0.07 0.14 0.08 -0.04 1.46 1.57 2o3uA1 LYS 289 HD2 -0.03 -0.05 -0.06 -0.04 1.69 1.51 2o3uA1 LYS 289 HD3 -0.03 -0.02 -0.01 -0.04 1.68 1.57 2o3uA1 LYS 289 HE2 -0.03 0.03 -0.03 -0.04 2.99 2.92 2o3uA1 LYS 289 HE3 -0.03 -0.02 -0.07 -0.04 2.99 2.83 2o3uA1 ASN 290 H -0.06 0.45 -0.33 -0.55 8.53 8.04 2o3uA1 ASN 290 HA -0.03 0.15 0.81 -0.75 4.76 4.93 2o3uA1 ASN 290 HB2 -0.03 0.00 0.10 -0.04 2.88 2.92 2o3uA1 ASN 290 HB3 -0.02 -0.04 0.05 -0.04 2.79 2.74 2o3uA1 ASN 290 HD21 -0.02 -0.04 -0.06 -0.04 7.03 6.86 2o3uA1 ASN 290 HD22 -0.02 -0.05 -0.04 -0.04 7.74 7.58 2o3uA1 PRO 291 HA -0.03 0.05 0.56 -0.51 4.44 4.51 2o3uA1 PRO 291 HB2 -0.01 -0.10 0.01 -0.04 2.28 2.14 2o3uA1 PRO 291 HB3 -0.02 0.08 0.13 -0.04 2.02 2.17 2o3uA1 PRO 291 HG2 -0.02 -0.07 0.06 -0.04 2.03 1.96 2o3uA1 PRO 291 HG3 -0.02 0.03 0.05 -0.04 2.03 2.05 2o3uA1 PRO 291 HD2 -0.03 0.04 0.11 -0.04 3.68 3.77 2o3uA1 PRO 291 HD3 -0.04 0.32 -0.18 -0.04 3.65 3.71 2o3uA1 GLU 292 H -0.01 0.03 0.20 -0.55 8.60 8.27 2o3uA1 GLU 292 HA -0.01 -0.02 0.35 -0.75 4.29 3.86 2o3uA1 GLU 292 HB2 -0.01 0.19 -0.08 -0.04 2.09 2.16 2o3uA1 GLU 292 HB3 -0.01 -0.28 0.24 -0.04 1.99 1.90 2o3uA1 GLU 292 HG2 -0.00 -0.03 0.06 -0.04 2.34 2.33 2o3uA1 GLU 292 HG3 -0.00 -0.01 0.02 -0.04 2.34 2.31 2o3uA1 ASP 293 H -0.01 0.06 0.11 -0.55 8.40 8.02 2o3uA1 ASP 293 HA -0.01 -0.04 0.36 -0.75 4.63 4.18 2o3uA1 ASP 293 HB2 -0.01 0.02 0.01 -0.04 2.71 2.69 2o3uA1 ASP 293 HB3 -0.01 0.07 0.20 -0.04 2.70 2.92 2o3uA1 SER 294 H -0.01 0.46 0.29 -0.55 8.46 8.66 2o3uA1 SER 294 HA -0.01 -0.05 0.49 -0.75 4.49 4.17 2o3uA1 SER 294 HB2 -0.01 0.29 0.05 -0.04 3.95 4.23 2o3uA1 SER 294 HB3 -0.01 -0.07 -0.15 -0.04 3.93 3.66 2o3uA1 SER 295 H -0.01 0.10 0.07 -0.55 8.46 8.08 2o3uA1 SER 295 HA -0.01 0.05 0.39 -0.75 4.49 4.17 2o3uA1 SER 295 HB2 -0.01 -0.00 0.10 -0.04 3.95 4.00 2o3uA1 SER 295 HB3 -0.01 0.02 0.14 -0.04 3.93 4.04 2o3uA1 CYS 296 H -0.01 0.56 0.22 -0.55 8.50 8.73 2o3uA1 CYS 296 HA -0.00 0.16 0.58 -0.75 4.58 4.56 2o3uA1 CYS 296 HB2 -0.01 -0.03 0.14 -0.04 2.97 3.03 2o3uA1 CYS 296 HB3 -0.01 -0.02 0.08 -0.04 2.97 2.98