============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. PHE 10 1.000 -19.654 25.495 -17.173 -99.200 -91.000 HIS 32 0.900 -5.560 7.689 -27.657 -99.200 -91.000 PHE 33 1.000 -2.161 1.741 -34.302 -99.200 -91.000 HIS 37 0.900 9.493 8.179 -28.896 -99.200 -91.000 TRP 43 1.040 4.148 2.529 -20.240 -99.200 -91.000 TRP6 43 1.020 6.495 2.152 -20.548 -99.200 -91.000 TRP 46 1.040 8.456 1.615 -11.014 -99.200 -91.000 TRP6 46 1.020 6.277 1.508 -10.032 -99.200 -91.000 TYR 47 0.840 15.399 -0.395 -13.727 -99.200 -91.000 TRP 58 1.040 10.577 -4.977 -3.870 -99.200 -91.000 TRP6 58 1.020 11.477 -5.933 -5.873 -99.200 -91.000 PHE 68 1.000 9.422 8.948 -19.931 -99.200 -91.000 PHE 74 1.000 8.574 -2.930 -21.529 -99.200 -91.000 TRP 75 1.040 13.724 -2.040 -28.612 -99.200 -91.000 TRP6 75 1.020 13.633 -1.099 -30.814 -99.200 -91.000 HIS 85 0.900 21.226 -18.265 -19.325 -99.200 -91.000 TYR 93 0.840 15.367 -6.404 -15.482 -99.200 -91.000 HIS 94 0.900 9.282 -6.403 -10.745 -99.200 -91.000 PHE 96 1.000 4.405 -2.956 -12.238 -99.200 -91.000 TRP 104 1.040 6.126 -8.862 -4.876 -99.200 -91.000 TRP6 104 1.020 7.178 -10.939 -5.406 -99.200 -91.000 TRP 115 1.040 -2.313 -15.352 -16.684 -99.200 -91.000 TRP6 115 1.020 -3.506 -16.004 -14.707 -99.200 -91.000 PHE 117 1.000 4.434 -15.768 -18.269 -99.200 -91.000 TRP 130 1.040 9.136 -12.218 -21.453 -99.200 -91.000 TRP6 130 1.020 11.072 -12.578 -20.092 -99.200 -91.000 PHE 163 1.000 9.570 -15.515 -18.864 -99.200 -91.000 TRP 166 1.040 1.687 -9.059 -11.848 -99.200 -91.000 TRP6 166 1.020 3.090 -7.474 -10.730 -99.200 -91.000 PHE 182 1.000 2.576 -12.948 -22.785 -99.200 -91.000 HIS 193 0.900 6.668 -22.549 -20.299 -99.200 -91.000 PHE 196 1.000 -2.208 -21.027 -15.661 -99.200 -91.000 PHE 197 1.000 1.532 -19.416 -7.878 -99.200 -91.000 HIS 199 0.900 -5.680 -10.937 -5.246 -99.200 -91.000 HIS 206 0.900 -7.667 -18.385 2.016 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ap8A20 MET 1 HA 0.00 -0.02 0.14 -0.75 4.52 3.89 1ap8A20 MET 1 HB2 0.00 -0.01 0.08 -0.04 2.15 2.19 1ap8A20 MET 1 HB3 0.00 0.01 0.14 -0.04 2.03 2.15 1ap8A20 MET 1 HG2 0.00 0.00 0.03 -0.04 2.63 2.63 1ap8A20 MET 1 HG3 0.00 -0.01 0.04 -0.04 2.56 2.55 1ap8A20 MET 1 HE3 0.00 -0.00 0.01 -0.04 2.10 2.07 1ap8A20 SER 2 H 0.01 0.10 0.08 -0.55 8.46 8.10 1ap8A20 SER 2 HA 0.01 0.03 0.33 -0.75 4.49 4.10 1ap8A20 SER 2 HB2 0.01 0.07 0.22 -0.04 3.95 4.21 1ap8A20 SER 2 HB3 0.01 -0.02 -0.64 -0.04 3.93 3.24 1ap8A20 VAL 3 H 0.01 0.09 0.12 -0.55 8.24 7.91 1ap8A20 VAL 3 HA 0.01 0.03 0.48 -0.75 4.13 3.90 1ap8A20 VAL 3 HB 0.01 0.00 0.12 -0.04 2.12 2.20 1ap8A20 VAL 3 HG13 0.01 -0.01 0.03 -0.04 0.97 0.95 1ap8A20 VAL 3 HG23 0.01 0.04 -0.01 -0.04 0.95 0.95 1ap8A20 GLU 4 H 0.01 0.09 0.19 -0.55 8.60 8.34 1ap8A20 GLU 4 HA 0.01 0.03 0.38 -0.75 4.29 3.95 1ap8A20 GLU 4 HB2 0.01 0.01 0.15 -0.04 2.09 2.22 1ap8A20 GLU 4 HB3 0.01 0.01 -0.09 -0.04 1.99 1.88 1ap8A20 GLU 4 HG2 0.01 0.06 -0.02 -0.04 2.34 2.35 1ap8A20 GLU 4 HG3 0.01 -0.01 -0.03 -0.04 2.34 2.27 1ap8A20 GLU 5 H 0.01 0.05 0.04 -0.55 8.60 8.15 1ap8A20 GLU 5 HA 0.01 0.11 0.53 -0.75 4.29 4.19 1ap8A20 GLU 5 HB2 0.01 0.17 -0.20 -0.04 2.09 2.03 1ap8A20 GLU 5 HB3 0.01 -0.05 -0.05 -0.04 1.99 1.86 1ap8A20 GLU 5 HG2 0.01 -0.01 -0.30 -0.04 2.34 1.99 1ap8A20 GLU 5 HG3 0.01 -0.00 0.01 -0.04 2.34 2.32 1ap8A20 VAL 6 H 0.01 0.13 0.11 -0.55 8.24 7.93 1ap8A20 VAL 6 HA 0.01 0.13 0.54 -0.75 4.13 4.05 1ap8A20 VAL 6 HB 0.01 -0.02 0.23 -0.04 2.12 2.29 1ap8A20 VAL 6 HG13 0.01 0.01 0.07 -0.04 0.97 1.02 1ap8A20 VAL 6 HG23 0.01 0.02 0.04 -0.04 0.95 0.97 1ap8A20 SER 7 H 0.01 0.68 0.13 -0.55 8.46 8.74 1ap8A20 SER 7 HA 0.02 0.08 0.39 -0.75 4.49 4.23 1ap8A20 SER 7 HB2 0.02 0.22 -0.30 -0.04 3.95 3.85 1ap8A20 SER 7 HB3 0.02 -0.07 -0.32 -0.04 3.93 3.52 1ap8A20 LYS 8 H 0.03 0.21 0.08 -0.55 8.42 8.19 1ap8A20 LYS 8 HA 0.03 0.14 0.74 -0.75 4.32 4.48 1ap8A20 LYS 8 HB2 0.03 -0.05 -0.13 -0.04 1.87 1.68 1ap8A20 LYS 8 HB3 0.05 0.00 -0.08 -0.04 1.79 1.73 1ap8A20 LYS 8 HG2 0.00 -0.01 -0.02 -0.04 1.46 1.40 1ap8A20 LYS 8 HG3 0.01 0.13 0.16 -0.04 1.46 1.72 1ap8A20 LYS 8 HD2 0.01 -0.00 -0.21 -0.04 1.69 1.44 1ap8A20 LYS 8 HD3 0.01 -0.03 -0.08 -0.04 1.68 1.54 1ap8A20 LYS 8 HE2 0.00 0.05 0.01 -0.04 2.99 3.01 1ap8A20 LYS 8 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.90 1ap8A20 LYS 9 H 0.05 0.20 0.07 -0.55 8.42 8.18 1ap8A20 LYS 9 HA 0.07 0.09 0.68 -0.75 4.32 4.41 1ap8A20 LYS 9 HB2 0.04 0.01 0.10 -0.04 1.87 1.98 1ap8A20 LYS 9 HB3 0.06 0.02 0.13 -0.04 1.79 1.96 1ap8A20 LYS 9 HG2 0.03 -0.02 -0.03 -0.04 1.46 1.40 1ap8A20 LYS 9 HG3 0.04 0.02 0.02 -0.04 1.46 1.50 1ap8A20 LYS 9 HD2 0.02 -0.01 -0.04 -0.04 1.69 1.62 1ap8A20 LYS 9 HD3 0.03 0.00 -0.07 -0.04 1.68 1.60 1ap8A20 LYS 9 HE2 0.02 0.04 -0.01 -0.04 2.99 3.00 1ap8A20 LYS 9 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 1ap8A20 PHE 10 H 0.14 0.22 0.05 -0.55 8.34 8.20 1ap8A20 PHE 10 HA 0.01 0.21 0.86 -0.75 4.62 4.94 1ap8A20 PHE 10 HB2 0.00 0.02 -0.14 -0.04 3.15 3.00 1ap8A20 PHE 10 HB3 0.01 0.01 0.11 -0.04 3.06 3.15 1ap8A20 PHE 10 HD2 0.00 0.03 -0.01 -0.04 7.28 7.27 1ap8A20 PHE 10 HE2 0.00 -0.00 -0.02 -0.04 7.38 7.32 1ap8A20 PHE 10 HZ 0.00 -0.01 -0.01 -0.04 7.32 7.26 1ap8A20 GLU 11 H 0.08 0.11 -0.16 -0.55 8.60 8.09 1ap8A20 GLU 11 HA -0.25 0.25 0.85 -0.75 4.29 4.39 1ap8A20 GLU 11 HB2 -0.01 -0.05 -0.02 -0.04 2.09 1.96 1ap8A20 GLU 11 HB3 -0.03 -0.03 0.05 -0.04 1.99 1.94 1ap8A20 GLU 11 HG2 -0.11 0.06 0.09 -0.04 2.34 2.33 1ap8A20 GLU 11 HG3 -0.07 0.00 -0.09 -0.04 2.34 2.13 1ap8A20 GLU 12 H -0.05 0.19 0.09 -0.55 8.60 8.28 1ap8A20 GLU 12 HA 0.01 0.16 0.92 -0.75 4.29 4.64 1ap8A20 GLU 12 HB2 -0.03 0.01 0.20 -0.04 2.09 2.23 1ap8A20 GLU 12 HB3 -0.01 -0.00 0.06 -0.04 1.99 2.00 1ap8A20 GLU 12 HG2 -0.10 -0.09 -0.42 -0.04 2.34 1.70 1ap8A20 GLU 12 HG3 -0.05 0.03 -0.03 -0.04 2.34 2.25 1ap8A20 ASN 13 H 0.02 0.20 0.00 -0.55 8.53 8.21 1ap8A20 ASN 13 HA 0.01 0.10 0.50 -0.75 4.76 4.61 1ap8A20 ASN 13 HB2 0.01 0.01 0.16 -0.04 2.88 3.02 1ap8A20 ASN 13 HB3 0.00 0.16 -0.13 -0.04 2.79 2.78 1ap8A20 ASN 13 HD21 0.01 -0.01 -0.11 -0.04 7.03 6.89 1ap8A20 ASN 13 HD22 0.02 0.01 -0.13 -0.04 7.74 7.60 1ap8A20 VAL 14 H 0.02 0.13 0.10 -0.55 8.24 7.94 1ap8A20 VAL 14 HA 0.02 0.35 0.90 -0.75 4.13 4.64 1ap8A20 VAL 14 HB 0.02 0.03 0.19 -0.04 2.12 2.32 1ap8A20 VAL 14 HG13 0.03 -0.04 -0.11 -0.04 0.97 0.81 1ap8A20 VAL 14 HG23 0.02 0.01 -0.05 -0.04 0.95 0.89 1ap8A20 SER 15 H 0.01 0.09 -0.15 -0.55 8.46 7.86 1ap8A20 SER 15 HA 0.01 0.11 0.47 -0.75 4.49 4.32 1ap8A20 SER 15 HB2 0.01 0.02 0.13 -0.04 3.95 4.06 1ap8A20 SER 15 HB3 0.01 0.07 0.10 -0.04 3.93 4.06 1ap8A20 VAL 16 H 0.01 0.51 0.17 -0.55 8.24 8.38 1ap8A20 VAL 16 HA 0.01 0.01 0.27 -0.75 4.13 3.66 1ap8A20 VAL 16 HB 0.01 0.21 -0.08 -0.04 2.12 2.21 1ap8A20 VAL 16 HG13 0.01 -0.01 0.10 -0.04 0.97 1.03 1ap8A20 VAL 16 HG23 0.01 -0.03 -0.10 -0.04 0.95 0.78 1ap8A20 ASP 17 H 0.01 0.06 -0.73 -0.55 8.40 7.19 1ap8A20 ASP 17 HA 0.01 0.14 0.73 -0.75 4.63 4.75 1ap8A20 ASP 17 HB2 0.01 0.18 -0.37 -0.04 2.71 2.48 1ap8A20 ASP 17 HB3 0.01 -0.05 -0.09 -0.04 2.70 2.52 1ap8A20 ASP 18 H 0.01 0.20 -0.03 -0.55 8.40 8.02 1ap8A20 ASP 18 HA 0.01 0.22 0.93 -0.75 4.63 5.04 1ap8A20 ASP 18 HB2 0.01 0.05 0.12 -0.04 2.71 2.84 1ap8A20 ASP 18 HB3 0.01 -0.01 -0.05 -0.04 2.70 2.62 1ap8A20 THR 19 H 0.01 0.19 -0.07 -0.55 8.28 7.86 1ap8A20 THR 19 HA 0.01 0.21 0.71 -0.75 4.39 4.56 1ap8A20 THR 19 HB 0.01 -0.15 0.07 -0.04 4.32 4.21 1ap8A20 THR 19 HG23 0.01 0.02 -0.07 -0.04 1.22 1.14 1ap8A20 THR 20 H 0.01 0.12 -0.02 -0.55 8.28 7.84 1ap8A20 THR 20 HA 0.01 0.02 0.41 -0.75 4.39 4.09 1ap8A20 THR 20 HB 0.01 0.26 0.04 -0.04 4.32 4.59 1ap8A20 THR 20 HG23 0.01 0.02 -0.16 -0.04 1.22 1.05 1ap8A20 ALA 21 H 0.01 0.09 0.10 -0.55 8.40 8.05 1ap8A20 ALA 21 HA 0.01 0.13 0.42 -0.75 4.34 4.14 1ap8A20 ALA 21 HB3 0.01 0.03 -0.07 -0.04 1.41 1.34 1ap8A20 THR 22 H 0.01 0.07 0.15 -0.55 8.28 7.96 1ap8A20 THR 22 HA 0.01 0.12 0.45 -0.75 4.39 4.22 1ap8A20 THR 22 HB 0.01 0.09 0.03 -0.04 4.32 4.41 1ap8A20 THR 22 HG23 0.01 0.00 0.04 -0.04 1.22 1.22 1ap8A20 PRO 23 HA 0.01 0.12 0.36 -0.51 4.44 4.43 1ap8A20 PRO 23 HB2 0.01 0.07 -0.02 -0.04 2.28 2.30 1ap8A20 PRO 23 HB3 0.01 0.02 0.06 -0.04 2.02 2.07 1ap8A20 PRO 23 HG2 0.01 0.06 -0.07 -0.04 2.03 1.98 1ap8A20 PRO 23 HG3 0.01 0.04 0.01 -0.04 2.03 2.05 1ap8A20 PRO 23 HD2 0.01 -0.13 0.02 -0.04 3.68 3.55 1ap8A20 PRO 23 HD3 0.01 0.11 0.12 -0.04 3.65 3.85 1ap8A20 LYS 24 H 0.01 -0.07 -0.90 -0.55 8.42 6.91 1ap8A20 LYS 24 HA 0.01 0.14 0.67 -0.75 4.32 4.39 1ap8A20 LYS 24 HB2 0.01 -0.15 0.18 -0.04 1.87 1.87 1ap8A20 LYS 24 HB3 0.01 0.02 0.05 -0.04 1.79 1.83 1ap8A20 LYS 24 HG2 0.01 0.07 -0.09 -0.04 1.46 1.41 1ap8A20 LYS 24 HG3 0.01 -0.07 -0.06 -0.04 1.46 1.30 1ap8A20 LYS 24 HD2 0.01 0.01 0.01 -0.04 1.69 1.68 1ap8A20 LYS 24 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 1ap8A20 LYS 24 HE2 0.01 0.02 0.09 -0.04 2.99 3.07 1ap8A20 LYS 24 HE3 0.01 0.00 0.03 -0.04 2.99 2.99 1ap8A20 THR 25 H 0.01 0.31 0.22 -0.55 8.28 8.26 1ap8A20 THR 25 HA 0.01 0.07 0.67 -0.75 4.39 4.39 1ap8A20 THR 25 HB 0.01 -0.00 0.16 -0.04 4.32 4.44 1ap8A20 THR 25 HG23 0.01 -0.02 -0.11 -0.04 1.22 1.06 1ap8A20 VAL 26 H 0.01 0.22 0.21 -0.55 8.24 8.14 1ap8A20 VAL 26 HA 0.01 0.12 0.67 -0.75 4.13 4.18 1ap8A20 VAL 26 HB 0.02 0.25 -0.38 -0.04 2.12 1.96 1ap8A20 VAL 26 HG13 0.02 0.02 -0.14 -0.04 0.97 0.82 1ap8A20 VAL 26 HG23 0.02 -0.08 -0.01 -0.04 0.95 0.83 1ap8A20 LEU 27 H 0.01 0.11 0.05 -0.55 8.37 8.00 1ap8A20 LEU 27 HA 0.01 0.15 0.53 -0.75 4.35 4.29 1ap8A20 LEU 27 HB2 0.01 0.01 0.18 -0.04 1.64 1.80 1ap8A20 LEU 27 HB3 0.01 0.12 -0.18 -0.04 1.64 1.54 1ap8A20 LEU 27 HG 0.01 -0.03 -0.11 -0.04 1.64 1.47 1ap8A20 LEU 27 HD13 0.01 0.00 -0.01 -0.04 0.93 0.89 1ap8A20 LEU 27 HD23 0.01 0.02 -0.22 -0.04 0.89 0.65 1ap8A20 SER 28 H 0.01 0.07 -0.07 -0.55 8.46 7.93 1ap8A20 SER 28 HA 0.01 0.25 0.89 -0.75 4.49 4.88 1ap8A20 SER 28 HB2 0.01 0.07 0.10 -0.04 3.95 4.08 1ap8A20 SER 28 HB3 0.01 0.04 -0.10 -0.04 3.93 3.85 1ap8A20 ASP 29 H 0.01 0.16 0.09 -0.55 8.40 8.11 1ap8A20 ASP 29 HA 0.00 0.18 0.94 -0.75 4.63 5.00 1ap8A20 ASP 29 HB2 0.01 -0.04 0.18 -0.04 2.71 2.82 1ap8A20 ASP 29 HB3 0.00 0.07 0.11 -0.04 2.70 2.85 1ap8A20 SER 30 H 0.02 0.23 0.02 -0.55 8.46 8.19 1ap8A20 SER 30 HA 0.05 0.24 0.81 -0.75 4.49 4.84 1ap8A20 SER 30 HB2 0.03 -0.03 -0.12 -0.04 3.95 3.78 1ap8A20 SER 30 HB3 0.02 0.01 -0.03 -0.04 3.93 3.89 1ap8A20 ALA 31 H 0.02 0.06 -0.03 -0.55 8.40 7.90 1ap8A20 ALA 31 HA 0.08 0.19 0.94 -0.75 4.34 4.80 1ap8A20 ALA 31 HB3 0.01 0.00 0.09 -0.04 1.41 1.48 1ap8A20 HIS 32 H 0.20 0.20 0.03 -0.55 8.41 8.30 1ap8A20 HIS 32 HA 0.09 0.26 0.89 -0.75 4.63 5.11 1ap8A20 HIS 32 HB2 0.07 -0.03 -0.04 -0.04 3.26 3.22 1ap8A20 HIS 32 HB3 0.08 -0.00 0.22 -0.04 3.20 3.46 1ap8A20 HIS 32 HD2 0.04 -0.01 -0.06 -0.04 6.97 6.89 1ap8A20 HIS 32 HE1 0.06 0.10 0.12 -0.04 7.75 7.99 1ap8A20 PHE 33 H 0.14 0.17 -0.28 -0.55 8.34 7.81 1ap8A20 PHE 33 HA 0.08 0.03 0.46 -0.75 4.62 4.43 1ap8A20 PHE 33 HB2 0.08 0.26 0.13 -0.04 3.15 3.58 1ap8A20 PHE 33 HB3 0.06 -0.10 -0.17 -0.04 3.06 2.81 1ap8A20 PHE 33 HD2 0.03 -0.03 0.00 -0.04 7.28 7.25 1ap8A20 PHE 33 HE2 0.01 -0.00 -0.08 -0.04 7.38 7.26 1ap8A20 PHE 33 HZ 0.00 -0.00 -0.07 -0.04 7.32 7.21 1ap8A20 ASP 34 H 0.15 0.07 0.14 -0.55 8.40 8.22 1ap8A20 ASP 34 HA -0.47 0.18 0.61 -0.75 4.63 4.20 1ap8A20 ASP 34 HB2 -0.01 0.11 -0.04 -0.04 2.71 2.73 1ap8A20 ASP 34 HB3 -0.06 -0.13 0.03 -0.04 2.70 2.50 1ap8A20 VAL 35 H 0.08 0.16 0.07 -0.55 8.24 8.00 1ap8A20 VAL 35 HA 0.07 0.02 0.20 -0.75 4.13 3.67 1ap8A20 VAL 35 HB 0.01 0.32 -0.15 -0.04 2.12 2.26 1ap8A20 VAL 35 HG13 -0.03 -0.01 0.00 -0.04 0.97 0.89 1ap8A20 VAL 35 HG23 0.24 -0.03 -0.22 -0.04 0.95 0.90 1ap8A20 LYS 36 H 0.03 -0.06 -0.76 -0.55 8.42 7.08 1ap8A20 LYS 36 HA 0.03 0.21 0.79 -0.75 4.32 4.60 1ap8A20 LYS 36 HB2 0.00 -0.03 -0.04 -0.04 1.87 1.75 1ap8A20 LYS 36 HB3 0.00 -0.01 0.05 -0.04 1.79 1.79 1ap8A20 LYS 36 HG2 -0.04 0.10 -0.42 -0.04 1.46 1.05 1ap8A20 LYS 36 HG3 -0.07 0.04 -0.03 -0.04 1.46 1.36 1ap8A20 LYS 36 HD2 -0.04 -0.01 -0.01 -0.04 1.69 1.60 1ap8A20 LYS 36 HD3 -0.01 -0.06 0.02 -0.04 1.68 1.60 1ap8A20 LYS 36 HE2 -0.04 -0.04 -0.01 -0.04 2.99 2.86 1ap8A20 LYS 36 HE3 -0.06 0.08 -0.09 -0.04 2.99 2.88 1ap8A20 HIS 37 H 0.13 -0.02 -0.14 -0.55 8.41 7.84 1ap8A20 HIS 37 HA 0.08 -0.29 0.49 -0.75 4.63 4.16 1ap8A20 HIS 37 HB2 0.03 0.14 -0.64 -0.04 3.26 2.74 1ap8A20 HIS 37 HB3 0.02 0.08 -0.05 -0.04 3.20 3.21 1ap8A20 HIS 37 HD2 -0.01 0.05 -0.01 -0.04 6.97 6.96 1ap8A20 HIS 37 HE1 -0.01 -0.06 0.06 -0.04 7.75 7.70 1ap8A20 PRO 38 HA 0.01 0.18 0.67 -0.51 4.44 4.79 1ap8A20 PRO 38 HB2 0.00 0.15 0.25 -0.04 2.28 2.65 1ap8A20 PRO 38 HB3 0.01 0.04 0.11 -0.04 2.02 2.15 1ap8A20 PRO 38 HG2 0.01 0.03 0.07 -0.04 2.03 2.10 1ap8A20 PRO 38 HG3 0.04 0.09 0.06 -0.04 2.03 2.18 1ap8A20 PRO 38 HD2 0.07 -0.26 0.06 -0.04 3.68 3.51 1ap8A20 PRO 38 HD3 0.16 0.20 0.03 -0.04 3.65 3.99 1ap8A20 LEU 39 H 0.12 1.02 0.19 -0.55 8.37 9.15 1ap8A20 LEU 39 HA 0.14 -0.16 0.37 -0.75 4.35 3.95 1ap8A20 LEU 39 HB2 0.25 0.07 0.18 -0.04 1.64 2.10 1ap8A20 LEU 39 HB3 0.22 -0.05 0.19 -0.04 1.64 1.95 1ap8A20 LEU 39 HG 0.29 -0.03 -0.99 -0.04 1.64 0.87 1ap8A20 LEU 39 HD13 0.27 0.03 -0.17 -0.04 0.93 1.02 1ap8A20 LEU 39 HD23 0.13 -0.05 -0.25 -0.04 0.89 0.68 1ap8A20 ASN 40 H 0.19 0.04 0.21 -0.55 8.53 8.42 1ap8A20 ASN 40 HA 0.05 0.15 0.59 -0.75 4.76 4.79 1ap8A20 ASN 40 HB2 0.42 0.01 0.17 -0.04 2.88 3.44 1ap8A20 ASN 40 HB3 0.27 0.08 -0.26 -0.04 2.79 2.84 1ap8A20 ASN 40 HD21 0.11 0.07 -0.08 -0.04 7.03 7.09 1ap8A20 ASN 40 HD22 0.16 -0.00 -0.05 -0.04 7.74 7.81 1ap8A20 THR 41 H 0.21 -0.01 0.23 -0.55 8.28 8.15 1ap8A20 THR 41 HA 0.15 0.21 0.72 -0.75 4.39 4.71 1ap8A20 THR 41 HB 0.17 0.10 -0.25 -0.04 4.32 4.30 1ap8A20 THR 41 HG23 0.40 0.02 -0.16 -0.04 1.22 1.43 1ap8A20 LYS 42 H 0.15 0.24 0.09 -0.55 8.42 8.35 1ap8A20 LYS 42 HA -0.13 0.14 0.75 -0.75 4.32 4.33 1ap8A20 LYS 42 HB2 -0.07 0.06 -0.08 -0.04 1.87 1.73 1ap8A20 LYS 42 HB3 -0.02 -0.01 -0.14 -0.04 1.79 1.58 1ap8A20 LYS 42 HG2 0.07 -0.05 0.10 -0.04 1.46 1.54 1ap8A20 LYS 42 HG3 0.07 0.03 0.08 -0.04 1.46 1.60 1ap8A20 LYS 42 HD2 0.03 0.03 -0.04 -0.04 1.69 1.66 1ap8A20 LYS 42 HD3 0.00 -0.02 -0.05 -0.04 1.68 1.58 1ap8A20 LYS 42 HE2 0.03 0.00 -0.01 -0.04 2.99 2.97 1ap8A20 LYS 42 HE3 0.04 -0.02 -0.01 -0.04 2.99 2.96 1ap8A20 TRP 43 H -0.81 0.36 0.07 -0.55 7.97 7.04 1ap8A20 TRP 43 HA -0.03 0.20 0.67 -0.75 4.62 4.70 1ap8A20 TRP 43 HB2 -0.09 -0.02 0.03 -0.04 3.23 3.12 1ap8A20 TRP 43 HB3 0.02 -0.04 -0.19 -0.04 3.23 2.99 1ap8A20 TRP 43 HD1 0.06 -0.08 -0.40 -0.04 7.22 6.75 1ap8A20 TRP 43 HE1 0.10 -0.18 0.07 -0.04 10.20 10.15 1ap8A20 TRP 43 HE3 -0.14 0.20 -0.28 -0.04 7.59 7.33 1ap8A20 TRP 43 HZ2 0.18 0.12 -0.11 -0.04 7.44 7.59 1ap8A20 TRP 43 HZ3 -0.11 0.04 -0.19 -0.04 7.13 6.83 1ap8A20 TRP 43 HH2 0.24 -0.38 -0.11 -0.04 7.19 6.89 1ap8A20 THR 44 H -0.06 0.20 0.29 -0.55 8.28 8.16 1ap8A20 THR 44 HA -0.19 0.18 1.14 -0.75 4.39 4.76 1ap8A20 THR 44 HB 0.32 0.06 0.11 -0.04 4.32 4.76 1ap8A20 THR 44 HG23 0.10 0.04 -0.32 -0.04 1.22 0.99 1ap8A20 LEU 45 H -0.07 0.49 0.09 -0.55 8.37 8.33 1ap8A20 LEU 45 HA -0.29 0.17 1.08 -0.75 4.35 4.56 1ap8A20 LEU 45 HB2 0.11 -0.09 -0.04 -0.04 1.64 1.58 1ap8A20 LEU 45 HB3 0.04 0.05 0.02 -0.04 1.64 1.71 1ap8A20 LEU 45 HG -0.05 -0.02 0.02 -0.04 1.64 1.54 1ap8A20 LEU 45 HD13 0.05 0.01 -0.11 -0.04 0.93 0.84 1ap8A20 LEU 45 HD23 0.26 -0.05 -0.01 -0.04 0.89 1.04 1ap8A20 TRP 46 H -0.42 0.71 0.28 -0.55 7.97 8.00 1ap8A20 TRP 46 HA -0.50 0.33 1.00 -0.75 4.62 4.70 1ap8A20 TRP 46 HB2 -0.00 -0.07 0.17 -0.04 3.23 3.28 1ap8A20 TRP 46 HB3 -0.13 0.05 -0.08 -0.04 3.23 3.02 1ap8A20 TRP 46 HD1 -0.23 0.01 -0.70 -0.04 7.22 6.27 1ap8A20 TRP 46 HE1 -0.07 0.08 -0.05 -0.04 10.20 10.12 1ap8A20 TRP 46 HE3 0.46 -0.14 0.02 -0.04 7.59 7.89 1ap8A20 TRP 46 HZ2 0.07 -0.02 0.01 -0.04 7.44 7.46 1ap8A20 TRP 46 HZ3 0.42 0.19 0.02 -0.04 7.13 7.71 1ap8A20 TRP 46 HH2 0.19 0.10 0.12 -0.04 7.19 7.57 1ap8A20 TYR 47 H -1.11 0.46 0.28 -0.55 8.29 7.37 1ap8A20 TYR 47 HA 0.05 0.12 1.21 -0.75 4.56 5.18 1ap8A20 TYR 47 HB2 -0.81 0.05 0.05 -0.04 3.06 2.31 1ap8A20 TYR 47 HB3 -0.30 -0.10 0.07 -0.04 2.98 2.60 1ap8A20 TYR 47 HD2 -0.08 -0.06 -0.06 -0.04 7.15 6.91 1ap8A20 TYR 47 HE2 -0.01 -0.05 0.04 -0.04 6.85 6.79 1ap8A20 THR 48 H -0.07 0.54 0.32 -0.55 8.28 8.52 1ap8A20 THR 48 HA -0.10 0.16 0.80 -0.75 4.39 4.50 1ap8A20 THR 48 HB 0.33 0.02 0.03 -0.04 4.32 4.65 1ap8A20 THR 48 HG23 -0.52 -0.01 -0.05 -0.04 1.22 0.60 1ap8A20 LYS 49 H -0.03 0.15 0.05 -0.55 8.42 8.04 1ap8A20 LYS 49 HA 0.04 0.22 0.86 -0.75 4.32 4.69 1ap8A20 LYS 49 HB2 -0.02 -0.02 0.02 -0.04 1.87 1.81 1ap8A20 LYS 49 HB3 0.01 0.03 -0.12 -0.04 1.79 1.67 1ap8A20 LYS 49 HG2 0.01 0.02 0.01 -0.04 1.46 1.46 1ap8A20 LYS 49 HG3 0.02 0.06 0.04 -0.04 1.46 1.54 1ap8A20 LYS 49 HD2 -0.12 -0.06 -0.21 -0.04 1.69 1.26 1ap8A20 LYS 49 HD3 -0.06 0.01 -0.05 -0.04 1.68 1.54 1ap8A20 LYS 49 HE2 -0.05 0.01 -0.02 -0.04 2.99 2.89 1ap8A20 LYS 49 HE3 0.02 0.03 -0.03 -0.04 2.99 2.96 1ap8A20 PRO 50 HA 0.07 0.07 0.40 -0.51 4.44 4.47 1ap8A20 PRO 50 HB2 0.05 -0.02 0.09 -0.04 2.28 2.37 1ap8A20 PRO 50 HB3 0.08 0.15 0.01 -0.04 2.02 2.22 1ap8A20 PRO 50 HG2 0.05 -0.03 0.15 -0.04 2.03 2.16 1ap8A20 PRO 50 HG3 0.07 0.14 0.05 -0.04 2.03 2.25 1ap8A20 PRO 50 HD2 0.05 0.04 0.17 -0.04 3.68 3.90 1ap8A20 PRO 50 HD3 0.09 0.24 0.16 -0.04 3.65 4.10 1ap8A20 ALA 51 H 0.05 0.21 0.13 -0.55 8.40 8.25 1ap8A20 ALA 51 HA 0.02 0.26 0.88 -0.75 4.34 4.75 1ap8A20 ALA 51 HB3 0.00 0.01 0.03 -0.04 1.41 1.41 1ap8A20 VAL 52 H 0.02 0.21 0.10 -0.55 8.24 8.01 1ap8A20 VAL 52 HA 0.03 -0.07 0.39 -0.75 4.13 3.72 1ap8A20 VAL 52 HB 0.04 -0.00 -0.67 -0.04 2.12 1.45 1ap8A20 VAL 52 HG13 0.03 -0.00 -0.00 -0.04 0.97 0.95 1ap8A20 VAL 52 HG23 0.05 -0.01 0.01 -0.04 0.95 0.96 1ap8A20 ASP 53 H 0.02 0.27 -0.87 -0.55 8.40 7.26 1ap8A20 ASP 53 HA 0.01 0.19 0.58 -0.75 4.63 4.66 1ap8A20 ASP 53 HB2 0.01 0.10 0.04 -0.04 2.71 2.82 1ap8A20 ASP 53 HB3 0.01 0.03 -0.07 -0.04 2.70 2.63 1ap8A20 LYS 54 H 0.00 -0.04 -0.25 -0.55 8.42 7.58 1ap8A20 LYS 54 HA -0.01 0.18 0.46 -0.75 4.32 4.21 1ap8A20 LYS 54 HB2 -0.01 -0.15 0.05 -0.04 1.87 1.72 1ap8A20 LYS 54 HB3 -0.02 0.11 -0.01 -0.04 1.79 1.83 1ap8A20 LYS 54 HG2 -0.02 0.07 0.05 -0.04 1.46 1.52 1ap8A20 LYS 54 HG3 -0.01 0.05 0.06 -0.04 1.46 1.51 1ap8A20 LYS 54 HD2 -0.00 -0.12 -0.03 -0.04 1.69 1.50 1ap8A20 LYS 54 HD3 -0.01 0.05 -0.00 -0.04 1.68 1.68 1ap8A20 LYS 54 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.95 1ap8A20 LYS 54 HE3 -0.01 0.03 -0.03 -0.04 2.99 2.94 1ap8A20 SER 55 H -0.00 -0.01 -0.87 -0.55 8.46 7.03 1ap8A20 SER 55 HA -0.01 0.09 0.20 -0.75 4.49 4.02 1ap8A20 SER 55 HB2 -0.03 -0.04 -0.64 -0.04 3.95 3.20 1ap8A20 SER 55 HB3 -0.02 -0.12 -0.05 -0.04 3.93 3.69 1ap8A20 GLU 56 H 0.01 -0.22 -0.17 -0.55 8.60 7.67 1ap8A20 GLU 56 HA 0.03 -0.17 0.46 -0.75 4.29 3.85 1ap8A20 GLU 56 HB2 0.03 -0.08 0.20 -0.04 2.09 2.20 1ap8A20 GLU 56 HB3 0.02 0.18 0.06 -0.04 1.99 2.20 1ap8A20 GLU 56 HG2 0.01 -0.05 -0.42 -0.04 2.34 1.84 1ap8A20 GLU 56 HG3 0.02 0.09 0.16 -0.04 2.34 2.57 1ap8A20 SER 57 H 0.01 0.02 -0.39 -0.55 8.46 7.55 1ap8A20 SER 57 HA 0.06 0.24 0.91 -0.75 4.49 4.95 1ap8A20 SER 57 HB2 -0.01 0.05 -0.09 -0.04 3.95 3.86 1ap8A20 SER 57 HB3 -0.01 -0.17 0.00 -0.04 3.93 3.71 1ap8A20 TRP 58 H 0.22 0.30 0.10 -0.55 7.97 8.04 1ap8A20 TRP 58 HA -0.08 0.05 0.36 -0.75 4.62 4.19 1ap8A20 TRP 58 HB2 -0.13 0.07 0.10 -0.04 3.23 3.24 1ap8A20 TRP 58 HB3 -0.08 -0.00 0.10 -0.04 3.23 3.21 1ap8A20 TRP 58 HD1 -0.08 0.00 -0.15 -0.04 7.22 6.95 1ap8A20 TRP 58 HE1 -0.10 -0.06 -0.09 -0.04 10.20 9.91 1ap8A20 TRP 58 HE3 -0.16 -0.01 0.04 -0.04 7.59 7.42 1ap8A20 TRP 58 HZ2 -0.44 -0.04 -0.07 -0.04 7.44 6.85 1ap8A20 TRP 58 HZ3 -0.06 0.08 -0.03 -0.04 7.13 7.07 1ap8A20 TRP 58 HH2 -0.05 0.11 -0.08 -0.04 7.19 7.13 1ap8A20 SER 59 H -0.00 0.00 -0.58 -0.55 8.46 7.33 1ap8A20 SER 59 HA -0.47 0.16 0.49 -0.75 4.49 3.92 1ap8A20 SER 59 HB2 -0.03 -0.10 0.03 -0.04 3.95 3.80 1ap8A20 SER 59 HB3 -0.11 0.07 -0.09 -0.04 3.93 3.76 1ap8A20 ASP 60 H -0.12 0.49 -0.22 -0.55 8.40 8.00 1ap8A20 ASP 60 HA -0.12 0.17 0.58 -0.75 4.63 4.50 1ap8A20 ASP 60 HB2 -0.05 -0.11 0.08 -0.04 2.71 2.59 1ap8A20 ASP 60 HB3 -0.06 -0.04 -0.14 -0.04 2.70 2.43 1ap8A20 LEU 61 H -0.24 0.21 -0.25 -0.55 8.37 7.54 1ap8A20 LEU 61 HA -0.11 0.10 0.71 -0.75 4.35 4.30 1ap8A20 LEU 61 HB2 -0.19 0.00 0.17 -0.04 1.64 1.58 1ap8A20 LEU 61 HB3 -0.05 0.05 0.11 -0.04 1.64 1.70 1ap8A20 LEU 61 HG -0.06 0.31 -0.09 -0.04 1.64 1.76 1ap8A20 LEU 61 HD13 0.09 -0.01 -0.08 -0.04 0.93 0.89 1ap8A20 LEU 61 HD23 -0.02 -0.02 -0.18 -0.04 0.89 0.63 1ap8A20 LEU 62 H -0.74 0.22 0.14 -0.55 8.37 7.45 1ap8A20 LEU 62 HA -0.39 0.18 0.57 -0.75 4.35 3.95 1ap8A20 LEU 62 HB2 -1.64 -0.06 -0.05 -0.04 1.64 -0.15 1ap8A20 LEU 62 HB3 -2.08 0.28 0.27 -0.04 1.64 0.07 1ap8A20 LEU 62 HG -0.67 0.02 -0.09 -0.04 1.64 0.86 1ap8A20 LEU 62 HD13 -0.20 0.06 -0.43 -0.04 0.93 0.31 1ap8A20 LEU 62 HD23 -0.53 -0.03 -0.09 -0.04 0.89 0.19 1ap8A20 ARG 63 H -0.13 0.62 0.46 -0.55 8.46 8.85 1ap8A20 ARG 63 HA -0.22 0.22 0.86 -0.75 4.34 4.45 1ap8A20 ARG 63 HB2 0.16 -0.03 0.24 -0.04 1.90 2.23 1ap8A20 ARG 63 HB3 0.03 -0.07 0.01 -0.04 1.80 1.73 1ap8A20 ARG 63 HG2 -0.03 -0.06 0.01 -0.04 1.67 1.55 1ap8A20 ARG 63 HG3 -0.10 0.15 -0.17 -0.04 1.67 1.51 1ap8A20 ARG 63 HD2 0.01 0.08 0.05 -0.04 3.22 3.33 1ap8A20 ARG 63 HD3 0.06 -0.10 0.02 -0.04 3.22 3.16 1ap8A20 PRO 64 HA -0.12 0.01 0.55 -0.51 4.44 4.38 1ap8A20 PRO 64 HB2 -0.48 0.02 0.03 -0.04 2.28 1.81 1ap8A20 PRO 64 HB3 -1.23 0.00 0.07 -0.04 2.02 0.83 1ap8A20 PRO 64 HG2 -0.27 -0.00 0.17 -0.04 2.03 1.88 1ap8A20 PRO 64 HG3 -0.44 0.03 0.11 -0.04 2.03 1.69 1ap8A20 PRO 64 HD2 -0.22 0.07 0.26 -0.04 3.68 3.75 1ap8A20 PRO 64 HD3 -0.34 0.35 0.23 -0.04 3.65 3.85 1ap8A20 VAL 65 H 0.20 0.56 0.23 -0.55 8.24 8.68 1ap8A20 VAL 65 HA 0.02 0.16 0.75 -0.75 4.13 4.31 1ap8A20 VAL 65 HB 0.11 -0.16 0.21 -0.04 2.12 2.25 1ap8A20 VAL 65 HG13 -0.03 0.14 -0.40 -0.04 0.97 0.64 1ap8A20 VAL 65 HG23 -0.06 0.06 0.13 -0.04 0.95 1.04 1ap8A20 THR 66 H 0.13 0.13 0.16 -0.55 8.28 8.14 1ap8A20 THR 66 HA 0.21 -0.03 0.36 -0.75 4.39 4.19 1ap8A20 THR 66 HB 0.16 0.00 0.07 -0.04 4.32 4.51 1ap8A20 THR 66 HG23 0.27 -0.02 -0.09 -0.04 1.22 1.34 1ap8A20 SER 67 H -0.61 0.11 0.05 -0.55 8.46 7.45 1ap8A20 SER 67 HA -0.52 0.16 1.11 -0.75 4.49 4.49 1ap8A20 SER 67 HB2 -0.44 -0.07 0.26 -0.04 3.95 3.67 1ap8A20 SER 67 HB3 -0.20 0.05 0.19 -0.04 3.93 3.92 1ap8A20 PHE 68 H -1.42 0.12 0.03 -0.55 8.34 6.52 1ap8A20 PHE 68 HA -0.43 0.28 0.90 -0.75 4.62 4.62 1ap8A20 PHE 68 HB2 -0.50 -0.10 -0.03 -0.04 3.15 2.47 1ap8A20 PHE 68 HB3 -0.28 -0.09 0.13 -0.04 3.06 2.78 1ap8A20 PHE 68 HD2 -0.21 -0.03 -0.06 -0.04 7.28 6.93 1ap8A20 PHE 68 HE2 -0.08 0.01 0.00 -0.04 7.38 7.27 1ap8A20 PHE 68 HZ -0.06 0.04 -0.01 -0.04 7.32 7.25 1ap8A20 GLN 69 H 0.00 0.17 0.10 -0.55 8.47 8.20 1ap8A20 GLN 69 HA 0.44 0.22 0.91 -0.75 4.36 5.17 1ap8A20 GLN 69 HB2 0.14 -0.23 0.25 -0.04 2.15 2.27 1ap8A20 GLN 69 HB3 0.01 0.20 0.10 -0.04 2.02 2.29 1ap8A20 GLN 69 HG2 0.03 0.00 0.01 -0.04 2.40 2.40 1ap8A20 GLN 69 HG3 0.03 0.02 0.01 -0.04 2.39 2.41 1ap8A20 GLN 69 HE21 0.03 0.05 0.02 -0.04 6.97 7.03 1ap8A20 GLN 69 HE22 0.02 -0.02 0.02 -0.04 7.69 7.66 1ap8A20 THR 70 H 0.36 0.07 -0.23 -0.55 8.28 7.93 1ap8A20 THR 70 HA 0.18 0.21 0.80 -0.75 4.39 4.82 1ap8A20 THR 70 HB 0.02 -0.11 0.28 -0.04 4.32 4.47 1ap8A20 THR 70 HG23 -0.22 0.03 -0.21 -0.04 1.22 0.78 1ap8A20 VAL 71 H 0.33 0.07 0.03 -0.55 8.24 8.12 1ap8A20 VAL 71 HA 0.26 0.22 0.80 -0.75 4.13 4.65 1ap8A20 VAL 71 HB 0.00 0.05 -0.05 -0.04 2.12 2.08 1ap8A20 VAL 71 HG13 0.08 0.02 -0.63 -0.04 0.97 0.40 1ap8A20 VAL 71 HG23 0.21 -0.03 -0.16 -0.04 0.95 0.93 1ap8A20 GLU 72 H 0.38 0.03 0.10 -0.55 8.60 8.57 1ap8A20 GLU 72 HA 0.43 0.14 0.33 -0.75 4.29 4.45 1ap8A20 GLU 72 HB2 0.31 -0.08 0.11 -0.04 2.09 2.38 1ap8A20 GLU 72 HB3 0.15 0.09 0.04 -0.04 1.99 2.23 1ap8A20 GLU 72 HG2 0.26 0.01 0.09 -0.04 2.34 2.66 1ap8A20 GLU 72 HG3 0.20 0.02 0.15 -0.04 2.34 2.67 1ap8A20 GLU 73 H 0.28 -0.01 -0.37 -0.55 8.60 7.95 1ap8A20 GLU 73 HA 0.17 0.13 0.33 -0.75 4.29 4.17 1ap8A20 GLU 73 HB2 0.42 -0.11 -0.06 -0.04 2.09 2.30 1ap8A20 GLU 73 HB3 0.29 0.09 -0.09 -0.04 1.99 2.24 1ap8A20 GLU 73 HG2 -0.10 -0.06 -0.03 -0.04 2.34 2.12 1ap8A20 GLU 73 HG3 -0.14 0.02 -0.07 -0.04 2.34 2.11 1ap8A20 PHE 74 H 0.76 0.08 -0.23 -0.55 8.34 8.40 1ap8A20 PHE 74 HA 0.23 0.05 0.28 -0.75 4.62 4.43 1ap8A20 PHE 74 HB2 0.08 0.01 0.05 -0.04 3.15 3.24 1ap8A20 PHE 74 HB3 0.04 0.07 0.02 -0.04 3.06 3.15 1ap8A20 PHE 74 HD2 -0.63 0.01 -0.17 -0.04 7.28 6.46 1ap8A20 PHE 74 HE2 -0.36 0.02 -0.12 -0.04 7.38 6.89 1ap8A20 PHE 74 HZ -0.24 0.00 -0.14 -0.04 7.32 6.91 1ap8A20 TRP 75 H 0.51 0.64 -0.32 -0.55 7.97 8.26 1ap8A20 TRP 75 HA 0.08 -0.03 0.29 -0.75 4.62 4.21 1ap8A20 TRP 75 HB2 0.08 0.15 0.02 -0.04 3.23 3.43 1ap8A20 TRP 75 HB3 0.07 0.10 0.01 -0.04 3.23 3.37 1ap8A20 TRP 75 HD1 -0.00 -0.08 0.11 -0.04 7.22 7.21 1ap8A20 TRP 75 HE1 -0.03 0.01 -0.04 -0.04 10.20 10.10 1ap8A20 TRP 75 HE3 0.02 -0.06 -0.10 -0.04 7.59 7.40 1ap8A20 TRP 75 HZ2 -0.02 0.01 -0.02 -0.04 7.44 7.36 1ap8A20 TRP 75 HZ3 -0.02 0.00 -0.02 -0.04 7.13 7.05 1ap8A20 TRP 75 HH2 -0.02 0.01 -0.02 -0.04 7.19 7.12 1ap8A20 ALA 76 H 0.29 0.43 -0.63 -0.55 8.40 7.95 1ap8A20 ALA 76 HA -0.01 -0.01 0.43 -0.75 4.34 4.00 1ap8A20 ALA 76 HB3 0.10 -0.02 0.22 -0.04 1.41 1.67 1ap8A20 ILE 77 H 0.13 0.33 0.01 -0.55 8.25 8.18 1ap8A20 ILE 77 HA 0.04 0.02 0.32 -0.75 4.18 3.80 1ap8A20 ILE 77 HB 0.01 0.10 0.05 -0.04 1.89 2.02 1ap8A20 ILE 77 HG12 0.19 -0.01 0.01 -0.04 1.49 1.63 1ap8A20 ILE 77 HG13 0.12 -0.04 0.08 -0.04 1.21 1.32 1ap8A20 ILE 77 HG23 0.15 -0.02 -0.01 -0.04 0.93 1.02 1ap8A20 ILE 77 HD13 -0.08 0.04 -0.03 -0.04 0.88 0.77 1ap8A20 ILE 78 H 0.17 0.28 -0.80 -0.55 8.25 7.35 1ap8A20 ILE 78 HA -0.03 -0.02 0.54 -0.75 4.18 3.91 1ap8A20 ILE 78 HB 0.41 0.15 0.06 -0.04 1.89 2.46 1ap8A20 ILE 78 HG12 0.17 -0.09 -0.11 -0.04 1.49 1.42 1ap8A20 ILE 78 HG13 0.38 0.18 0.09 -0.04 1.21 1.82 1ap8A20 ILE 78 HG23 0.02 -0.03 0.01 -0.04 0.93 0.89 1ap8A20 ILE 78 HD13 0.03 -0.04 -0.12 -0.04 0.88 0.72 1ap8A20 GLN 79 H 0.03 0.61 0.14 -0.55 8.47 8.70 1ap8A20 GLN 79 HA -0.12 -0.05 0.38 -0.75 4.36 3.82 1ap8A20 GLN 79 HB2 -0.09 0.14 0.38 -0.04 2.15 2.53 1ap8A20 GLN 79 HB3 -0.09 -0.04 -0.00 -0.04 2.02 1.84 1ap8A20 GLN 79 HG2 -0.21 -0.04 0.04 -0.04 2.40 2.14 1ap8A20 GLN 79 HG3 -0.34 -0.03 0.09 -0.04 2.39 2.07 1ap8A20 GLN 79 HE21 -0.56 0.28 -0.18 -0.04 6.97 6.47 1ap8A20 GLN 79 HE22 -0.43 -0.10 -0.32 -0.04 7.69 6.80 1ap8A20 ASN 80 H -0.02 0.29 -0.66 -0.55 8.53 7.58 1ap8A20 ASN 80 HA -0.03 0.03 0.39 -0.75 4.76 4.39 1ap8A20 ASN 80 HB2 -0.03 0.16 0.01 -0.04 2.88 2.99 1ap8A20 ASN 80 HB3 -0.02 -0.04 0.04 -0.04 2.79 2.73 1ap8A20 ASN 80 HD21 -0.04 -0.05 -0.05 -0.04 7.03 6.85 1ap8A20 ASN 80 HD22 -0.03 0.01 -0.01 -0.04 7.74 7.67 1ap8A20 ILE 81 H -0.03 0.79 -0.41 -0.55 8.25 8.05 1ap8A20 ILE 81 HA -0.04 -0.13 0.36 -0.75 4.18 3.61 1ap8A20 ILE 81 HB -0.00 -0.06 0.19 -0.04 1.89 1.97 1ap8A20 ILE 81 HG12 -0.02 0.24 -0.69 -0.04 1.49 0.98 1ap8A20 ILE 81 HG13 -0.01 0.14 -0.46 -0.04 1.21 0.84 1ap8A20 ILE 81 HG23 0.01 -0.02 0.03 -0.04 0.93 0.91 1ap8A20 ILE 81 HD13 -0.01 -0.04 -0.03 -0.04 0.88 0.75 1ap8A20 PRO 82 HA 0.01 0.23 0.39 -0.51 4.44 4.56 1ap8A20 PRO 82 HB2 0.03 -0.06 -0.10 -0.04 2.28 2.11 1ap8A20 PRO 82 HB3 0.02 0.13 -0.07 -0.04 2.02 2.06 1ap8A20 PRO 82 HG2 -0.15 -0.04 -0.08 -0.04 2.03 1.72 1ap8A20 PRO 82 HG3 -0.01 0.05 -0.09 -0.04 2.03 1.94 1ap8A20 PRO 82 HD2 -0.17 -0.09 0.08 -0.04 3.68 3.46 1ap8A20 PRO 82 HD3 -0.06 0.05 -0.41 -0.04 3.65 3.19 1ap8A20 GLU 83 H -0.13 0.16 -0.14 -0.55 8.60 7.94 1ap8A20 GLU 83 HA -0.02 0.07 0.44 -0.75 4.29 4.04 1ap8A20 GLU 83 HB2 -0.26 0.05 0.03 -0.04 2.09 1.87 1ap8A20 GLU 83 HB3 -0.31 -0.06 -0.05 -0.04 1.99 1.54 1ap8A20 GLU 83 HG2 -0.63 -0.04 -0.07 -0.04 2.34 1.55 1ap8A20 GLU 83 HG3 -0.45 0.00 -0.05 -0.04 2.34 1.80 1ap8A20 PRO 84 HA 0.17 -0.03 0.37 -0.51 4.44 4.44 1ap8A20 PRO 84 HB2 0.08 0.02 0.29 -0.04 2.28 2.62 1ap8A20 PRO 84 HB3 0.07 -0.02 0.23 -0.04 2.02 2.26 1ap8A20 PRO 84 HG2 0.03 0.28 -0.06 -0.04 2.03 2.24 1ap8A20 PRO 84 HG3 0.01 -0.01 0.04 -0.04 2.03 2.03 1ap8A20 PRO 84 HD2 -0.02 0.04 -0.84 -0.04 3.68 2.82 1ap8A20 PRO 84 HD3 -0.06 0.03 0.01 -0.04 3.65 3.58 1ap8A20 HIS 85 H 0.20 0.86 -0.20 -0.55 8.41 8.72 1ap8A20 HIS 85 HA 0.08 0.05 0.30 -0.75 4.63 4.31 1ap8A20 HIS 85 HB2 0.08 -0.18 -0.27 -0.04 3.26 2.86 1ap8A20 HIS 85 HB3 0.05 0.22 0.23 -0.04 3.20 3.67 1ap8A20 HIS 85 HD2 0.05 -0.07 0.06 -0.04 6.97 6.96 1ap8A20 HIS 85 HE1 0.05 -0.04 0.02 -0.04 7.75 7.73 1ap8A20 GLU 86 H 0.13 0.16 -0.47 -0.55 8.60 7.87 1ap8A20 GLU 86 HA 0.03 0.16 0.84 -0.75 4.29 4.57 1ap8A20 GLU 86 HB2 0.04 -0.19 -0.12 -0.04 2.09 1.79 1ap8A20 GLU 86 HB3 0.02 -0.02 0.18 -0.04 1.99 2.13 1ap8A20 GLU 86 HG2 0.01 0.04 -0.06 -0.04 2.34 2.29 1ap8A20 GLU 86 HG3 0.02 -0.04 -0.00 -0.04 2.34 2.28 1ap8A20 LEU 87 H 0.13 0.04 0.07 -0.55 8.37 8.06 1ap8A20 LEU 87 HA 0.07 0.19 0.90 -0.75 4.35 4.75 1ap8A20 LEU 87 HB2 0.09 -0.03 0.11 -0.04 1.64 1.77 1ap8A20 LEU 87 HB3 0.07 -0.04 0.01 -0.04 1.64 1.64 1ap8A20 LEU 87 HG 0.14 0.30 -0.14 -0.04 1.64 1.90 1ap8A20 LEU 87 HD13 0.21 -0.08 -0.09 -0.04 0.93 0.93 1ap8A20 LEU 87 HD23 0.13 -0.05 -0.13 -0.04 0.89 0.80 1ap8A20 PRO 88 HA 0.09 0.02 0.48 -0.51 4.44 4.52 1ap8A20 PRO 88 HB2 0.08 0.11 0.05 -0.04 2.28 2.47 1ap8A20 PRO 88 HB3 0.06 -0.01 0.12 -0.04 2.02 2.16 1ap8A20 PRO 88 HG2 0.09 0.04 0.17 -0.04 2.03 2.29 1ap8A20 PRO 88 HG3 0.06 0.02 0.13 -0.04 2.03 2.20 1ap8A20 PRO 88 HD2 0.10 0.06 0.24 -0.04 3.68 4.04 1ap8A20 PRO 88 HD3 0.06 0.14 0.21 -0.04 3.65 4.03 1ap8A20 LEU 89 H 0.10 0.08 0.15 -0.55 8.37 8.15 1ap8A20 LEU 89 HA 0.11 -0.04 0.23 -0.75 4.35 3.90 1ap8A20 LEU 89 HB2 0.07 -0.03 0.09 -0.04 1.64 1.73 1ap8A20 LEU 89 HB3 0.07 0.01 0.17 -0.04 1.64 1.85 1ap8A20 LEU 89 HG 0.10 -0.06 0.15 -0.04 1.64 1.78 1ap8A20 LEU 89 HD13 0.06 -0.02 0.08 -0.04 0.93 1.01 1ap8A20 LEU 89 HD23 0.02 -0.12 -0.06 -0.04 0.89 0.69 1ap8A20 LYS 90 H 0.09 0.00 -0.47 -0.55 8.42 7.49 1ap8A20 LYS 90 HA 0.10 0.08 0.51 -0.75 4.32 4.25 1ap8A20 LYS 90 HB2 0.09 0.23 -0.13 -0.04 1.87 2.02 1ap8A20 LYS 90 HB3 0.09 -0.08 0.11 -0.04 1.79 1.87 1ap8A20 LYS 90 HG2 0.07 -0.01 0.03 -0.04 1.46 1.51 1ap8A20 LYS 90 HG3 0.07 -0.06 -0.46 -0.04 1.46 0.97 1ap8A20 LYS 90 HD2 0.06 -0.01 -0.08 -0.04 1.69 1.62 1ap8A20 LYS 90 HD3 0.05 -0.03 -0.04 -0.04 1.68 1.62 1ap8A20 LYS 90 HE2 0.05 -0.03 -0.05 -0.04 2.99 2.91 1ap8A20 LYS 90 HE3 0.05 0.04 -0.05 -0.04 2.99 2.98 1ap8A20 SER 91 H 0.16 -0.23 -0.68 -0.55 8.46 7.16 1ap8A20 SER 91 HA 0.22 0.17 0.43 -0.75 4.49 4.56 1ap8A20 SER 91 HB2 0.27 -0.35 0.07 -0.04 3.95 3.90 1ap8A20 SER 91 HB3 0.48 -0.03 0.07 -0.04 3.93 4.41 1ap8A20 ASP 92 H 0.27 0.31 0.17 -0.55 8.40 8.61 1ap8A20 ASP 92 HA 0.28 0.27 0.94 -0.75 4.63 5.37 1ap8A20 ASP 92 HB2 0.33 0.15 -0.44 -0.04 2.71 2.70 1ap8A20 ASP 92 HB3 0.65 -0.13 0.19 -0.04 2.70 3.37 1ap8A20 TYR 93 H 0.31 0.50 0.29 -0.55 8.29 8.84 1ap8A20 TYR 93 HA 0.17 0.05 1.03 -0.75 4.56 5.06 1ap8A20 TYR 93 HB2 -0.06 -0.07 0.11 -0.04 3.06 3.00 1ap8A20 TYR 93 HB3 -0.05 0.02 0.00 -0.04 2.98 2.91 1ap8A20 TYR 93 HD2 0.05 -0.05 -0.08 -0.04 7.15 7.04 1ap8A20 TYR 93 HE2 -0.03 0.04 -0.03 -0.04 6.85 6.79 1ap8A20 HIS 94 H 0.14 0.35 0.15 -0.55 8.41 8.50 1ap8A20 HIS 94 HA -0.11 0.10 1.01 -0.75 4.63 4.87 1ap8A20 HIS 94 HB2 0.17 0.16 0.23 -0.04 3.26 3.79 1ap8A20 HIS 94 HB3 0.26 -0.11 0.07 -0.04 3.20 3.39 1ap8A20 HIS 94 HD2 0.31 0.17 -0.07 -0.04 6.97 7.33 1ap8A20 HIS 94 HE1 0.32 -0.02 -0.10 -0.04 7.75 7.89 1ap8A20 VAL 95 H -0.60 0.51 0.27 -0.55 8.24 7.86 1ap8A20 VAL 95 HA -0.84 0.39 1.04 -0.75 4.13 3.97 1ap8A20 VAL 95 HB -0.36 -0.09 0.01 -0.04 2.12 1.64 1ap8A20 VAL 95 HG13 -0.24 -0.03 -0.10 -0.04 0.97 0.57 1ap8A20 VAL 95 HG23 -0.42 0.07 -0.05 -0.04 0.95 0.51 1ap8A20 PHE 96 H -0.66 0.38 0.37 -0.55 8.34 7.87 1ap8A20 PHE 96 HA 0.04 0.06 0.52 -0.75 4.62 4.48 1ap8A20 PHE 96 HB2 0.13 0.07 0.22 -0.04 3.15 3.53 1ap8A20 PHE 96 HB3 0.05 -0.06 0.52 -0.04 3.06 3.53 1ap8A20 PHE 96 HD2 -0.18 0.11 -0.20 -0.04 7.28 6.97 1ap8A20 PHE 96 HE2 -0.08 0.12 -0.11 -0.04 7.38 7.26 1ap8A20 PHE 96 HZ 0.61 -0.02 -0.08 -0.04 7.32 7.79 1ap8A20 ARG 97 H 0.26 0.22 0.32 -0.55 8.46 8.72 1ap8A20 ARG 97 HA 0.18 0.03 0.17 -0.75 4.34 3.97 1ap8A20 ARG 97 HB2 0.16 -0.20 -0.37 -0.04 1.90 1.44 1ap8A20 ARG 97 HB3 0.14 0.13 0.03 -0.04 1.80 2.06 1ap8A20 ARG 97 HG2 0.23 -0.09 0.18 -0.04 1.67 1.94 1ap8A20 ARG 97 HG3 -0.01 0.08 0.32 -0.04 1.67 2.02 1ap8A20 ARG 97 HD2 0.31 -0.01 0.04 -0.04 3.22 3.52 1ap8A20 ARG 97 HD3 0.14 -0.03 -0.07 -0.04 3.22 3.21 1ap8A20 ASN 98 H 0.19 -0.05 0.21 -0.55 8.53 8.32 1ap8A20 ASN 98 HA 0.12 0.07 0.41 -0.75 4.76 4.61 1ap8A20 ASN 98 HB2 0.10 0.05 -0.05 -0.04 2.88 2.94 1ap8A20 ASN 98 HB3 0.10 0.09 0.12 -0.04 2.79 3.06 1ap8A20 ASN 98 HD21 0.14 0.03 -0.02 -0.04 7.03 7.14 1ap8A20 ASN 98 HD22 0.14 -0.04 -0.06 -0.04 7.74 7.74 1ap8A20 ASP 99 H 0.10 -0.23 -0.65 -0.55 8.40 7.06 1ap8A20 ASP 99 HA 0.04 0.23 0.92 -0.75 4.63 5.06 1ap8A20 ASP 99 HB2 0.04 0.33 -0.01 -0.04 2.71 3.03 1ap8A20 ASP 99 HB3 0.03 -0.28 0.16 -0.04 2.70 2.56 1ap8A20 VAL 100 H 0.04 -0.09 0.00 -0.55 8.24 7.65 1ap8A20 VAL 100 HA 0.01 0.27 0.76 -0.75 4.13 4.41 1ap8A20 VAL 100 HB -0.07 0.04 0.02 -0.04 2.12 2.07 1ap8A20 VAL 100 HG13 -0.07 -0.03 -0.06 -0.04 0.97 0.77 1ap8A20 VAL 100 HG23 -0.06 0.01 -0.13 -0.04 0.95 0.73 1ap8A20 ARG 101 H 0.05 -0.06 -0.04 -0.55 8.46 7.86 1ap8A20 ARG 101 HA 0.28 0.07 0.38 -0.75 4.34 4.31 1ap8A20 ARG 101 HB2 0.11 -0.05 -0.76 -0.04 1.90 1.15 1ap8A20 ARG 101 HB3 0.18 -0.04 -0.10 -0.04 1.80 1.80 1ap8A20 ARG 101 HG2 0.22 -0.09 0.06 -0.04 1.67 1.81 1ap8A20 ARG 101 HG3 0.17 0.15 0.34 -0.04 1.67 2.29 1ap8A20 ARG 101 HD2 0.09 0.04 0.03 -0.04 3.22 3.34 1ap8A20 ARG 101 HD3 0.08 -0.05 -0.07 -0.04 3.22 3.14 1ap8A20 PRO 102 HA 0.17 0.16 0.35 -0.51 4.44 4.61 1ap8A20 PRO 102 HB2 0.11 -0.05 0.07 -0.04 2.28 2.36 1ap8A20 PRO 102 HB3 0.08 0.13 0.07 -0.04 2.02 2.26 1ap8A20 PRO 102 HG2 0.04 -0.28 0.02 -0.04 2.03 1.78 1ap8A20 PRO 102 HG3 0.04 0.17 0.00 -0.04 2.03 2.21 1ap8A20 PRO 102 HD2 0.07 -0.07 0.07 -0.04 3.68 3.71 1ap8A20 PRO 102 HD3 0.09 0.25 0.04 -0.04 3.65 3.99 1ap8A20 GLU 103 H 0.14 -0.04 0.15 -0.55 8.60 8.31 1ap8A20 GLU 103 HA 0.59 0.24 0.31 -0.75 4.29 4.68 1ap8A20 GLU 103 HB2 0.56 -0.07 0.11 -0.04 2.09 2.64 1ap8A20 GLU 103 HB3 0.47 0.48 0.11 -0.04 1.99 3.01 1ap8A20 GLU 103 HG2 0.23 -0.24 -0.23 -0.04 2.34 2.06 1ap8A20 GLU 103 HG3 0.33 0.01 -0.17 -0.04 2.34 2.47 1ap8A20 TRP 104 H 0.73 0.36 0.08 -0.55 7.97 8.59 1ap8A20 TRP 104 HA -0.51 0.01 0.24 -0.75 4.62 3.61 1ap8A20 TRP 104 HB2 0.65 0.07 0.01 -0.04 3.23 3.93 1ap8A20 TRP 104 HB3 0.29 0.04 0.09 -0.04 3.23 3.61 1ap8A20 TRP 104 HD1 -0.12 -0.07 -0.54 -0.04 7.22 6.45 1ap8A20 TRP 104 HE1 -0.21 0.06 -0.18 -0.04 10.20 9.83 1ap8A20 TRP 104 HE3 0.24 -0.02 -0.11 -0.04 7.59 7.66 1ap8A20 TRP 104 HZ2 -0.15 0.05 -0.08 -0.04 7.44 7.21 1ap8A20 TRP 104 HZ3 0.01 0.03 -0.12 -0.04 7.13 7.01 1ap8A20 TRP 104 HH2 -0.09 0.03 -0.09 -0.04 7.19 7.01 1ap8A20 GLU 105 H 0.42 -0.02 -0.93 -0.55 8.60 7.53 1ap8A20 GLU 105 HA 0.02 0.18 0.42 -0.75 4.29 4.16 1ap8A20 GLU 105 HB2 0.36 0.01 -0.07 -0.04 2.09 2.36 1ap8A20 GLU 105 HB3 0.20 -0.04 -0.10 -0.04 1.99 2.02 1ap8A20 GLU 105 HG2 0.08 0.00 -0.03 -0.04 2.34 2.35 1ap8A20 GLU 105 HG3 0.09 0.07 0.03 -0.04 2.34 2.50 1ap8A20 ASP 106 H -0.02 0.89 -0.02 -0.55 8.40 8.71 1ap8A20 ASP 106 HA -0.08 0.21 0.70 -0.75 4.63 4.70 1ap8A20 ASP 106 HB2 0.04 -0.26 0.07 -0.04 2.71 2.52 1ap8A20 ASP 106 HB3 -0.01 0.06 0.01 -0.04 2.70 2.72 1ap8A20 GLU 107 H -0.11 0.69 0.33 -0.55 8.60 8.96 1ap8A20 GLU 107 HA -0.22 -0.03 0.26 -0.75 4.29 3.56 1ap8A20 GLU 107 HB2 -0.49 -0.02 -0.66 -0.04 2.09 0.87 1ap8A20 GLU 107 HB3 -0.56 0.07 -0.29 -0.04 1.99 1.17 1ap8A20 GLU 107 HG2 -0.09 -0.17 -0.29 -0.04 2.34 1.76 1ap8A20 GLU 107 HG3 -0.18 0.01 -0.32 -0.04 2.34 1.81 1ap8A20 ALA 108 H -0.70 0.13 -0.63 -0.55 8.40 6.66 1ap8A20 ALA 108 HA -0.86 0.05 0.32 -0.75 4.34 3.09 1ap8A20 ALA 108 HB3 -0.70 0.05 -0.06 -0.04 1.41 0.66 1ap8A20 ASN 109 H -0.26 -0.05 -0.36 -0.55 8.53 7.32 1ap8A20 ASN 109 HA 0.07 -0.01 0.26 -0.75 4.76 4.32 1ap8A20 ASN 109 HB2 -0.11 0.05 0.22 -0.04 2.88 3.01 1ap8A20 ASN 109 HB3 -0.05 0.02 0.04 -0.04 2.79 2.76 1ap8A20 ASN 109 HD21 -0.16 -0.34 -0.51 -0.04 7.03 5.98 1ap8A20 ASN 109 HD22 -0.10 0.06 -0.06 -0.04 7.74 7.60 1ap8A20 ALA 110 H -0.24 0.17 -1.03 -0.55 8.40 6.76 1ap8A20 ALA 110 HA -0.16 0.12 0.55 -0.75 4.34 4.10 1ap8A20 ALA 110 HB3 -0.12 0.02 -0.01 -0.04 1.41 1.25 1ap8A20 LYS 111 H -0.22 0.32 0.06 -0.55 8.42 8.02 1ap8A20 LYS 111 HA -0.12 -0.06 0.19 -0.75 4.32 3.57 1ap8A20 LYS 111 HB2 -0.12 -0.14 -0.17 -0.04 1.87 1.40 1ap8A20 LYS 111 HB3 -0.05 -0.14 -0.28 -0.04 1.79 1.27 1ap8A20 LYS 111 HG2 -0.43 -0.07 -0.16 -0.04 1.46 0.76 1ap8A20 LYS 111 HG3 -0.37 0.05 0.25 -0.04 1.46 1.34 1ap8A20 LYS 111 HD2 -0.28 -0.03 -0.33 -0.04 1.69 1.01 1ap8A20 LYS 111 HD3 -0.22 0.07 -0.18 -0.04 1.68 1.31 1ap8A20 LYS 111 HE2 -0.14 0.14 -0.49 -0.04 2.99 2.45 1ap8A20 LYS 111 HE3 -1.76 -0.06 -0.27 -0.04 2.99 0.85 1ap8A20 GLY 112 H -0.30 0.50 -0.32 -0.55 8.43 7.77 1ap8A20 GLY 112 HA2 -0.47 -0.06 0.32 -0.51 4.01 3.29 1ap8A20 GLY 112 HA3 -0.27 0.19 0.52 -0.51 4.01 3.93 1ap8A20 GLY 113 H -0.24 0.39 -0.76 -0.55 8.43 7.28 1ap8A20 GLY 113 HA2 -0.12 0.18 0.98 -0.51 4.01 4.54 1ap8A20 GLY 113 HA3 -0.59 -0.01 0.26 -0.51 4.01 3.16 1ap8A20 LYS 114 H 0.09 0.90 0.24 -0.55 8.42 9.10 1ap8A20 LYS 114 HA 0.30 0.40 0.96 -0.75 4.32 5.23 1ap8A20 LYS 114 HB2 0.04 -0.10 -0.18 -0.04 1.87 1.59 1ap8A20 LYS 114 HB3 0.15 0.16 0.06 -0.04 1.79 2.12 1ap8A20 LYS 114 HG2 0.22 -0.02 -0.28 -0.04 1.46 1.35 1ap8A20 LYS 114 HG3 0.63 -0.03 -0.32 -0.04 1.46 1.70 1ap8A20 LYS 114 HD2 0.45 -0.05 -0.19 -0.04 1.69 1.85 1ap8A20 LYS 114 HD3 0.01 0.02 -0.17 -0.04 1.68 1.50 1ap8A20 LYS 114 HE2 0.16 -0.02 -0.21 -0.04 2.99 2.87 1ap8A20 LYS 114 HE3 -0.01 0.02 -0.17 -0.04 2.99 2.78 1ap8A20 TRP 115 H 0.10 0.65 0.23 -0.55 7.97 8.40 1ap8A20 TRP 115 HA -0.28 0.09 0.61 -0.75 4.62 4.28 1ap8A20 TRP 115 HB2 -0.13 -0.05 0.23 -0.04 3.23 3.25 1ap8A20 TRP 115 HB3 -0.44 0.02 0.00 -0.04 3.23 2.77 1ap8A20 TRP 115 HD1 0.07 -0.01 -0.08 -0.04 7.22 7.16 1ap8A20 TRP 115 HE1 0.14 -0.01 -0.36 -0.04 10.20 9.92 1ap8A20 TRP 115 HE3 0.04 0.19 -0.86 -0.04 7.59 6.92 1ap8A20 TRP 115 HZ2 0.12 -0.04 -0.04 -0.04 7.44 7.44 1ap8A20 TRP 115 HZ3 0.16 -0.00 -0.18 -0.04 7.13 7.06 1ap8A20 TRP 115 HH2 0.10 0.02 -0.08 -0.04 7.19 7.20 1ap8A20 SER 116 H -0.21 0.89 0.49 -0.55 8.46 9.09 1ap8A20 SER 116 HA -0.42 0.43 1.00 -0.75 4.49 4.74 1ap8A20 SER 116 HB2 -0.16 -0.02 -0.04 -0.04 3.95 3.69 1ap8A20 SER 116 HB3 -0.21 0.14 0.22 -0.04 3.93 4.04 1ap8A20 PHE 117 H -0.32 0.54 0.28 -0.55 8.34 8.28 1ap8A20 PHE 117 HA -0.50 0.11 0.83 -0.75 4.62 4.31 1ap8A20 PHE 117 HB2 -1.25 -0.13 0.16 -0.04 3.15 1.90 1ap8A20 PHE 117 HB3 -0.52 0.11 -0.04 -0.04 3.06 2.57 1ap8A20 PHE 117 HD2 -0.13 -0.01 0.00 -0.04 7.28 7.10 1ap8A20 PHE 117 HE2 0.12 -0.08 -0.25 -0.04 7.38 7.13 1ap8A20 PHE 117 HZ -0.18 -0.08 -0.05 -0.04 7.32 6.98 1ap8A20 GLN 118 H -0.32 0.21 -0.05 -0.55 8.47 7.76 1ap8A20 GLN 118 HA -0.25 0.17 0.80 -0.75 4.36 4.33 1ap8A20 GLN 118 HB2 -0.16 0.01 -0.03 -0.04 2.15 1.93 1ap8A20 GLN 118 HB3 -0.12 0.03 0.13 -0.04 2.02 2.02 1ap8A20 GLN 118 HG2 -0.08 0.05 -0.17 -0.04 2.40 2.15 1ap8A20 GLN 118 HG3 -0.08 -0.01 -0.05 -0.04 2.39 2.21 1ap8A20 GLN 118 HE21 -0.03 -0.02 0.08 -0.04 6.97 6.97 1ap8A20 GLN 118 HE22 -0.01 -0.00 -0.02 -0.04 7.69 7.62 1ap8A20 LEU 119 H -0.22 0.65 0.34 -0.55 8.37 8.59 1ap8A20 LEU 119 HA 0.10 0.13 0.84 -0.75 4.35 4.67 1ap8A20 LEU 119 HB2 -0.08 0.13 0.06 -0.04 1.64 1.70 1ap8A20 LEU 119 HB3 0.03 -0.10 -0.09 -0.04 1.64 1.44 1ap8A20 LEU 119 HG 0.36 0.03 -0.25 -0.04 1.64 1.74 1ap8A20 LEU 119 HD13 0.23 0.03 -0.11 -0.04 0.93 1.04 1ap8A20 LEU 119 HD23 -0.02 -0.03 -0.02 -0.04 0.89 0.77 1ap8A20 ARG 120 H 0.02 0.20 0.17 -0.55 8.46 8.29 1ap8A20 ARG 120 HA -0.01 0.04 0.57 -0.75 4.34 4.18 1ap8A20 ARG 120 HB2 0.01 -0.01 0.16 -0.04 1.90 2.02 1ap8A20 ARG 120 HB3 0.00 0.06 0.04 -0.04 1.80 1.86 1ap8A20 ARG 120 HG2 0.00 -0.03 0.05 -0.04 1.67 1.64 1ap8A20 ARG 120 HG3 0.00 0.00 -0.07 -0.04 1.67 1.56 1ap8A20 ARG 120 HD2 0.01 0.02 0.02 -0.04 3.22 3.23 1ap8A20 ARG 120 HD3 0.01 0.00 0.01 -0.04 3.22 3.20 1ap8A20 GLY 121 H 0.01 -0.04 -0.16 -0.55 8.43 7.69 1ap8A20 GLY 121 HA2 -0.00 -0.00 0.29 -0.51 4.01 3.78 1ap8A20 GLY 121 HA3 0.02 0.28 0.70 -0.51 4.01 4.50 1ap8A20 LYS 122 H 0.06 0.14 0.03 -0.55 8.42 8.10 1ap8A20 LYS 122 HA 0.02 0.17 0.67 -0.75 4.32 4.43 1ap8A20 LYS 122 HB2 0.03 -0.09 -0.40 -0.04 1.87 1.37 1ap8A20 LYS 122 HB3 0.04 -0.16 0.06 -0.04 1.79 1.69 1ap8A20 LYS 122 HG2 -0.01 -0.00 0.17 -0.04 1.46 1.58 1ap8A20 LYS 122 HG3 -0.02 0.07 -0.05 -0.04 1.46 1.42 1ap8A20 LYS 122 HD2 -0.00 0.31 0.13 -0.04 1.69 2.09 1ap8A20 LYS 122 HD3 0.02 -0.21 -0.12 -0.04 1.68 1.33 1ap8A20 LYS 122 HE2 0.01 -0.07 -0.02 -0.04 2.99 2.86 1ap8A20 LYS 122 HE3 -0.01 -0.01 0.07 -0.04 2.99 3.00 1ap8A20 GLY 123 H 0.08 0.04 0.01 -0.55 8.43 8.02 1ap8A20 GLY 123 HA2 0.06 0.19 0.56 -0.51 4.01 4.32 1ap8A20 GLY 123 HA3 0.05 -0.02 0.40 -0.51 4.01 3.93 1ap8A20 ALA 124 H 0.06 -0.05 0.21 -0.55 8.40 8.08 1ap8A20 ALA 124 HA 0.12 0.08 0.35 -0.75 4.34 4.14 1ap8A20 ALA 124 HB3 0.06 0.09 0.00 -0.04 1.41 1.52 1ap8A20 ASP 125 H 0.05 0.09 0.19 -0.55 8.40 8.18 1ap8A20 ASP 125 HA 0.03 0.18 0.54 -0.75 4.63 4.63 1ap8A20 ASP 125 HB2 0.02 0.01 0.13 -0.04 2.71 2.83 1ap8A20 ASP 125 HB3 0.02 0.02 0.16 -0.04 2.70 2.86 1ap8A20 ILE 126 H 0.07 0.01 -0.65 -0.55 8.25 7.14 1ap8A20 ILE 126 HA 0.04 0.18 0.40 -0.75 4.18 4.05 1ap8A20 ILE 126 HB 0.13 0.01 -0.11 -0.04 1.89 1.88 1ap8A20 ILE 126 HG12 0.05 0.37 -0.01 -0.04 1.49 1.86 1ap8A20 ILE 126 HG13 0.05 -0.16 -0.04 -0.04 1.21 1.02 1ap8A20 ILE 126 HG23 0.01 0.05 0.02 -0.04 0.93 0.98 1ap8A20 ILE 126 HD13 0.09 -0.07 -0.04 -0.04 0.88 0.82 1ap8A20 ASP 127 H 0.10 0.31 -0.44 -0.55 8.40 7.82 1ap8A20 ASP 127 HA 0.17 0.06 0.38 -0.75 4.63 4.49 1ap8A20 ASP 127 HB2 0.05 0.18 0.09 -0.04 2.71 2.99 1ap8A20 ASP 127 HB3 -0.06 0.06 -0.05 -0.04 2.70 2.61 1ap8A20 GLU 128 H 0.02 0.36 -0.46 -0.55 8.60 7.98 1ap8A20 GLU 128 HA -0.06 0.13 0.59 -0.75 4.29 4.19 1ap8A20 GLU 128 HB2 -0.00 0.22 0.19 -0.04 2.09 2.46 1ap8A20 GLU 128 HB3 -0.03 0.03 -0.01 -0.04 1.99 1.93 1ap8A20 GLU 128 HG2 -0.01 0.02 0.02 -0.04 2.34 2.33 1ap8A20 GLU 128 HG3 -0.00 -0.01 -0.05 -0.04 2.34 2.25 1ap8A20 LEU 129 H -0.01 0.23 -0.04 -0.55 8.37 8.02 1ap8A20 LEU 129 HA -0.09 0.09 0.46 -0.75 4.35 4.06 1ap8A20 LEU 129 HB2 -0.03 0.13 0.14 -0.04 1.64 1.84 1ap8A20 LEU 129 HB3 -0.09 0.01 0.05 -0.04 1.64 1.56 1ap8A20 LEU 129 HG -0.06 0.01 0.01 -0.04 1.64 1.57 1ap8A20 LEU 129 HD13 -0.04 0.00 -0.16 -0.04 0.93 0.69 1ap8A20 LEU 129 HD23 -0.02 0.03 0.02 -0.04 0.89 0.88 1ap8A20 TRP 130 H 0.11 0.30 -0.27 -0.55 7.97 7.56 1ap8A20 TRP 130 HA -0.28 0.07 0.28 -0.75 4.62 3.93 1ap8A20 TRP 130 HB2 -0.33 0.17 0.07 -0.04 3.23 3.09 1ap8A20 TRP 130 HB3 -0.26 -0.14 0.15 -0.04 3.23 2.94 1ap8A20 TRP 130 HD1 -0.12 -0.02 -0.05 -0.04 7.22 6.98 1ap8A20 TRP 130 HE1 -0.19 0.01 -0.09 -0.04 10.20 9.89 1ap8A20 TRP 130 HE3 -0.41 -0.02 -0.28 -0.04 7.59 6.84 1ap8A20 TRP 130 HZ2 0.01 -0.03 0.01 -0.04 7.44 7.38 1ap8A20 TRP 130 HZ3 -0.14 0.09 -0.18 -0.04 7.13 6.85 1ap8A20 TRP 130 HH2 0.10 -0.03 -0.14 -0.04 7.19 7.07 1ap8A20 LEU 131 H -0.13 0.30 -0.44 -0.55 8.37 7.56 1ap8A20 LEU 131 HA -0.33 0.02 0.47 -0.75 4.35 3.76 1ap8A20 LEU 131 HB2 -0.25 0.36 0.21 -0.04 1.64 1.92 1ap8A20 LEU 131 HB3 -0.31 -0.04 -0.04 -0.04 1.64 1.20 1ap8A20 LEU 131 HG -0.77 -0.07 -0.09 -0.04 1.64 0.68 1ap8A20 LEU 131 HD13 -0.37 -0.01 0.04 -0.04 0.93 0.55 1ap8A20 LEU 131 HD23 -0.15 -0.01 -0.08 -0.04 0.89 0.61 1ap8A20 ARG 132 H -0.17 0.59 -0.08 -0.55 8.46 8.25 1ap8A20 ARG 132 HA -0.23 -0.03 0.28 -0.75 4.34 3.61 1ap8A20 ARG 132 HB2 -0.13 0.09 0.23 -0.04 1.90 2.05 1ap8A20 ARG 132 HB3 -0.13 -0.03 -0.01 -0.04 1.80 1.58 1ap8A20 ARG 132 HG2 -0.19 -0.07 0.06 -0.04 1.67 1.43 1ap8A20 ARG 132 HG3 -0.16 0.05 0.17 -0.04 1.67 1.68 1ap8A20 ARG 132 HD2 -0.09 -0.05 -0.24 -0.04 3.22 2.80 1ap8A20 ARG 132 HD3 -0.10 -0.03 -0.05 -0.04 3.22 3.01 1ap8A20 THR 133 H -0.13 0.17 -1.17 -0.55 8.28 6.61 1ap8A20 THR 133 HA -0.09 0.08 0.53 -0.75 4.39 4.15 1ap8A20 THR 133 HB -0.34 0.11 0.01 -0.04 4.32 4.06 1ap8A20 THR 133 HG23 -0.53 -0.03 -0.06 -0.04 1.22 0.56 1ap8A20 LEU 134 H -0.01 0.28 0.02 -0.55 8.37 8.12 1ap8A20 LEU 134 HA 0.09 0.08 0.54 -0.75 4.35 4.31 1ap8A20 LEU 134 HB2 -0.18 -0.06 0.25 -0.04 1.64 1.62 1ap8A20 LEU 134 HB3 -0.06 -0.05 0.00 -0.04 1.64 1.49 1ap8A20 LEU 134 HG 0.52 0.24 0.11 -0.04 1.64 2.47 1ap8A20 LEU 134 HD13 0.26 -0.03 -0.11 -0.04 0.93 1.00 1ap8A20 LEU 134 HD23 0.11 -0.02 -0.03 -0.04 0.89 0.90 1ap8A20 LEU 135 H -0.44 0.57 0.09 -0.55 8.37 8.05 1ap8A20 LEU 135 HA -0.89 0.01 0.31 -0.75 4.35 3.02 1ap8A20 LEU 135 HB2 -0.66 -0.04 -0.02 -0.04 1.64 0.88 1ap8A20 LEU 135 HB3 -0.81 -0.03 -0.04 -0.04 1.64 0.72 1ap8A20 LEU 135 HG -0.32 -0.02 -0.15 -0.04 1.64 1.11 1ap8A20 LEU 135 HD13 -0.30 -0.01 -0.27 -0.04 0.93 0.30 1ap8A20 LEU 135 HD23 -0.38 -0.04 -0.41 -0.04 0.89 0.02 1ap8A20 ALA 136 H -0.22 0.29 -0.71 -0.55 8.40 7.22 1ap8A20 ALA 136 HA -0.12 -0.01 0.41 -0.75 4.34 3.87 1ap8A20 ALA 136 HB3 -0.09 0.04 0.11 -0.04 1.41 1.41 1ap8A20 VAL 137 H -0.09 0.28 -0.53 -0.55 8.24 7.35 1ap8A20 VAL 137 HA 0.00 0.01 0.23 -0.75 4.13 3.62 1ap8A20 VAL 137 HB 0.03 0.27 0.35 -0.04 2.12 2.73 1ap8A20 VAL 137 HG13 -0.01 -0.01 -0.15 -0.04 0.97 0.76 1ap8A20 VAL 137 HG23 0.12 -0.04 0.04 -0.04 0.95 1.03 1ap8A20 ILE 138 H -0.17 0.28 -0.48 -0.55 8.25 7.33 1ap8A20 ILE 138 HA -0.05 0.18 0.58 -0.75 4.18 4.14 1ap8A20 ILE 138 HB -0.35 -0.05 -0.03 -0.04 1.89 1.42 1ap8A20 ILE 138 HG12 -0.34 0.30 0.12 -0.04 1.49 1.53 1ap8A20 ILE 138 HG13 -0.19 -0.00 -0.28 -0.04 1.21 0.70 1ap8A20 ILE 138 HG23 -0.27 0.09 -0.08 -0.04 0.93 0.63 1ap8A20 ILE 138 HD13 -0.99 -0.02 -0.05 -0.04 0.88 -0.22 1ap8A20 GLY 139 H -0.09 0.31 -0.10 -0.55 8.43 8.00 1ap8A20 GLY 139 HA2 0.10 0.12 0.82 -0.51 4.01 4.54 1ap8A20 GLY 139 HA3 0.06 -0.05 0.27 -0.51 4.01 3.78 1ap8A20 GLU 140 H -0.02 0.37 -0.22 -0.55 8.60 8.18 1ap8A20 GLU 140 HA 0.04 0.08 0.83 -0.75 4.29 4.48 1ap8A20 GLU 140 HB2 0.04 -0.06 -0.10 -0.04 2.09 1.94 1ap8A20 GLU 140 HB3 -0.03 0.02 0.27 -0.04 1.99 2.21 1ap8A20 GLU 140 HG2 -0.01 -0.01 0.09 -0.04 2.34 2.37 1ap8A20 GLU 140 HG3 -0.01 -0.07 0.09 -0.04 2.34 2.31 1ap8A20 THR 141 H 0.00 0.19 -0.30 -0.55 8.28 7.63 1ap8A20 THR 141 HA -0.01 0.12 0.80 -0.75 4.39 4.55 1ap8A20 THR 141 HB 0.01 0.02 -0.03 -0.04 4.32 4.28 1ap8A20 THR 141 HG23 0.02 -0.00 -0.21 -0.04 1.22 0.98 1ap8A20 ILE 142 H -0.06 0.09 -0.17 -0.55 8.25 7.56 1ap8A20 ILE 142 HA -0.04 0.08 0.34 -0.75 4.18 3.81 1ap8A20 ILE 142 HB -0.15 -0.08 0.07 -0.04 1.89 1.70 1ap8A20 ILE 142 HG12 -0.15 0.04 0.04 -0.04 1.49 1.38 1ap8A20 ILE 142 HG13 -0.07 0.03 0.06 -0.04 1.21 1.18 1ap8A20 ILE 142 HG23 -0.10 -0.00 -0.13 -0.04 0.93 0.66 1ap8A20 ILE 142 HD13 -0.35 0.00 0.03 -0.04 0.88 0.52 1ap8A20 ASP 143 H -0.05 -0.02 -0.33 -0.55 8.40 7.46 1ap8A20 ASP 143 HA -0.02 0.05 0.29 -0.75 4.63 4.19 1ap8A20 ASP 143 HB2 -0.00 -0.04 0.09 -0.04 2.71 2.71 1ap8A20 ASP 143 HB3 -0.02 0.05 0.07 -0.04 2.70 2.76 1ap8A20 GLU 144 H 0.00 0.11 0.12 -0.55 8.60 8.28 1ap8A20 GLU 144 HA 0.01 0.18 0.58 -0.75 4.29 4.30 1ap8A20 GLU 144 HB2 0.01 0.03 0.21 -0.04 2.09 2.30 1ap8A20 GLU 144 HB3 0.00 0.01 0.13 -0.04 1.99 2.09 1ap8A20 GLU 144 HG2 0.01 -0.09 -0.01 -0.04 2.34 2.22 1ap8A20 GLU 144 HG3 0.02 0.03 -0.02 -0.04 2.34 2.34 1ap8A20 ASP 145 H 0.02 0.10 -0.86 -0.55 8.40 7.11 1ap8A20 ASP 145 HA 0.06 0.14 0.54 -0.75 4.63 4.61 1ap8A20 ASP 145 HB2 0.04 -0.01 0.08 -0.04 2.71 2.77 1ap8A20 ASP 145 HB3 0.08 0.06 0.05 -0.04 2.70 2.84 1ap8A20 ASP 146 H 0.04 0.17 0.03 -0.55 8.40 8.09 1ap8A20 ASP 146 HA 0.04 0.17 0.81 -0.75 4.63 4.90 1ap8A20 ASP 146 HB2 0.06 0.02 0.10 -0.04 2.71 2.85 1ap8A20 ASP 146 HB3 0.04 0.01 0.19 -0.04 2.70 2.90 1ap8A20 SER 147 H 0.02 0.13 -0.27 -0.55 8.46 7.80 1ap8A20 SER 147 HA 0.02 0.08 0.41 -0.75 4.49 4.24 1ap8A20 SER 147 HB2 0.01 -0.07 -0.01 -0.04 3.95 3.83 1ap8A20 SER 147 HB3 0.00 0.40 0.15 -0.04 3.93 4.44 1ap8A20 GLN 148 H 0.02 0.07 -0.18 -0.55 8.47 7.83 1ap8A20 GLN 148 HA 0.02 0.24 0.69 -0.75 4.36 4.55 1ap8A20 GLN 148 HB2 0.01 -0.04 0.03 -0.04 2.15 2.10 1ap8A20 GLN 148 HB3 0.01 -0.01 0.16 -0.04 2.02 2.14 1ap8A20 GLN 148 HG2 0.01 0.01 0.02 -0.04 2.40 2.40 1ap8A20 GLN 148 HG3 0.01 0.06 -0.18 -0.04 2.39 2.24 1ap8A20 GLN 148 HE21 0.00 0.00 0.01 -0.04 6.97 6.94 1ap8A20 GLN 148 HE22 0.00 -0.01 0.01 -0.04 7.69 7.65 1ap8A20 ILE 149 H 0.02 0.24 -0.85 -0.55 8.25 7.11 1ap8A20 ILE 149 HA 0.00 -0.13 0.36 -0.75 4.18 3.65 1ap8A20 ILE 149 HB 0.03 0.32 0.11 -0.04 1.89 2.30 1ap8A20 ILE 149 HG12 0.01 0.03 0.10 -0.04 1.49 1.59 1ap8A20 ILE 149 HG13 -0.01 0.06 0.37 -0.04 1.21 1.60 1ap8A20 ILE 149 HG23 0.05 -0.02 -0.15 -0.04 0.93 0.77 1ap8A20 ILE 149 HD13 -0.00 -0.03 0.04 -0.04 0.88 0.85 1ap8A20 ASN 150 H 0.05 0.29 0.26 -0.55 8.53 8.58 1ap8A20 ASN 150 HA 0.06 0.26 0.85 -0.75 4.76 5.18 1ap8A20 ASN 150 HB2 -0.01 0.13 -0.13 -0.04 2.88 2.84 1ap8A20 ASN 150 HB3 0.05 -0.07 -0.31 -0.04 2.79 2.42 1ap8A20 ASN 150 HD21 0.35 0.05 -0.28 -0.04 7.03 7.10 1ap8A20 ASN 150 HD22 0.10 -0.10 -0.27 -0.04 7.74 7.44 1ap8A20 GLY 151 H 0.18 0.43 0.29 -0.55 8.43 8.79 1ap8A20 GLY 151 HA2 0.23 0.08 0.49 -0.51 4.01 4.30 1ap8A20 GLY 151 HA3 0.43 0.00 0.45 -0.51 4.01 4.39 1ap8A20 VAL 152 H 0.23 0.54 0.39 -0.55 8.24 8.85 1ap8A20 VAL 152 HA -0.16 0.03 1.11 -0.75 4.13 4.35 1ap8A20 VAL 152 HB 0.03 0.03 0.08 -0.04 2.12 2.21 1ap8A20 VAL 152 HG13 -0.00 0.05 -0.10 -0.04 0.97 0.87 1ap8A20 VAL 152 HG23 0.03 0.02 0.07 -0.04 0.95 1.03 1ap8A20 VAL 153 H -0.15 0.46 0.36 -0.55 8.24 8.36 1ap8A20 VAL 153 HA -0.18 0.14 0.95 -0.75 4.13 4.29 1ap8A20 VAL 153 HB -0.51 0.08 0.09 -0.04 2.12 1.74 1ap8A20 VAL 153 HG13 0.03 0.04 -0.04 -0.04 0.97 0.96 1ap8A20 VAL 153 HG23 -1.22 0.02 -0.20 -0.04 0.95 -0.50 1ap8A20 LEU 154 H -0.14 0.93 0.43 -0.55 8.37 9.04 1ap8A20 LEU 154 HA 0.56 0.04 0.99 -0.75 4.35 5.18 1ap8A20 LEU 154 HB2 0.24 0.03 -0.12 -0.04 1.64 1.75 1ap8A20 LEU 154 HB3 0.09 -0.02 0.09 -0.04 1.64 1.75 1ap8A20 LEU 154 HG 0.77 0.00 -0.06 -0.04 1.64 2.31 1ap8A20 LEU 154 HD13 -0.72 0.00 -0.09 -0.04 0.93 0.08 1ap8A20 LEU 154 HD23 0.18 -0.02 -0.36 -0.04 0.89 0.64 1ap8A20 SER 155 H 0.46 0.54 0.28 -0.55 8.46 9.20 1ap8A20 SER 155 HA 0.29 0.08 0.35 -0.75 4.49 4.45 1ap8A20 SER 155 HB2 0.21 -0.07 0.02 -0.04 3.95 4.07 1ap8A20 SER 155 HB3 0.22 0.18 0.14 -0.04 3.93 4.43 1ap8A20 ILE 156 H 0.24 0.16 0.07 -0.55 8.25 8.18 1ap8A20 ILE 156 HA 0.14 -0.11 0.83 -0.75 4.18 4.29 1ap8A20 ILE 156 HB 0.17 -0.09 0.08 -0.04 1.89 2.01 1ap8A20 ILE 156 HG12 0.27 -0.11 0.06 -0.04 1.49 1.67 1ap8A20 ILE 156 HG13 0.26 -0.07 -0.04 -0.04 1.21 1.32 1ap8A20 ILE 156 HG23 0.09 0.05 -0.08 -0.04 0.93 0.94 1ap8A20 ILE 156 HD13 0.16 0.07 0.06 -0.04 0.88 1.13 1ap8A20 ARG 157 H 0.06 0.11 -0.02 -0.55 8.46 8.06 1ap8A20 ARG 157 HA 0.07 0.12 0.79 -0.75 4.34 4.57 1ap8A20 ARG 157 HB2 0.04 -0.05 -0.11 -0.04 1.90 1.74 1ap8A20 ARG 157 HB3 0.03 0.03 0.05 -0.04 1.80 1.87 1ap8A20 ARG 157 HG2 0.08 0.34 0.08 -0.04 1.67 2.14 1ap8A20 ARG 157 HG3 0.07 0.01 -0.20 -0.04 1.67 1.51 1ap8A20 ARG 157 HD2 0.06 0.02 -0.04 -0.04 3.22 3.22 1ap8A20 ARG 157 HD3 0.04 -0.04 -0.04 -0.04 3.22 3.14 1ap8A20 LYS 158 H 0.01 0.09 0.09 -0.55 8.42 8.05 1ap8A20 LYS 158 HA 0.02 0.16 0.40 -0.75 4.32 4.15 1ap8A20 LYS 158 HB2 0.00 0.03 0.16 -0.04 1.87 2.02 1ap8A20 LYS 158 HB3 -0.01 -0.03 0.20 -0.04 1.79 1.91 1ap8A20 LYS 158 HG2 0.01 0.01 0.12 -0.04 1.46 1.56 1ap8A20 LYS 158 HG3 0.01 0.09 0.12 -0.04 1.46 1.64 1ap8A20 LYS 158 HD2 0.01 0.01 0.02 -0.04 1.69 1.69 1ap8A20 LYS 158 HD3 0.00 0.01 0.03 -0.04 1.68 1.67 1ap8A20 LYS 158 HE2 0.01 0.02 0.02 -0.04 2.99 3.00 1ap8A20 LYS 158 HE3 0.01 0.02 0.01 -0.04 2.99 2.98 1ap8A20 GLY 159 H -0.00 0.15 0.13 -0.55 8.43 8.16 1ap8A20 GLY 159 HA2 -0.01 0.22 0.73 -0.51 4.01 4.44 1ap8A20 GLY 159 HA3 0.01 0.03 0.41 -0.51 4.01 3.95 1ap8A20 GLY 160 H -0.04 -0.10 -0.70 -0.55 8.43 7.04 1ap8A20 GLY 160 HA2 -0.17 0.17 0.67 -0.51 4.01 4.16 1ap8A20 GLY 160 HA3 -0.05 0.13 0.08 -0.51 4.01 3.67 1ap8A20 ASN 161 H -0.04 0.45 0.25 -0.55 8.53 8.65 1ap8A20 ASN 161 HA 0.09 -0.13 0.46 -0.75 4.76 4.43 1ap8A20 ASN 161 HB2 0.44 -0.05 -0.03 -0.04 2.88 3.21 1ap8A20 ASN 161 HB3 0.20 0.32 0.28 -0.04 2.79 3.55 1ap8A20 ASN 161 HD21 0.05 0.36 -0.39 -0.04 7.03 7.02 1ap8A20 ASN 161 HD22 0.09 -0.10 -0.26 -0.04 7.74 7.43 1ap8A20 LYS 162 H 0.15 0.32 0.10 -0.55 8.42 8.42 1ap8A20 LYS 162 HA -0.61 0.46 0.98 -0.75 4.32 4.40 1ap8A20 LYS 162 HB2 0.02 0.21 0.13 -0.04 1.87 2.19 1ap8A20 LYS 162 HB3 -0.13 -0.04 -0.05 -0.04 1.79 1.53 1ap8A20 LYS 162 HG2 -0.13 0.12 -0.21 -0.04 1.46 1.20 1ap8A20 LYS 162 HG3 -0.02 -0.30 -0.48 -0.04 1.46 0.61 1ap8A20 LYS 162 HD2 0.01 0.04 -0.18 -0.04 1.69 1.52 1ap8A20 LYS 162 HD3 -0.05 0.05 -0.12 -0.04 1.68 1.53 1ap8A20 LYS 162 HE2 -0.05 0.05 -0.06 -0.04 2.99 2.88 1ap8A20 LYS 162 HE3 -0.01 -0.34 -0.01 -0.04 2.99 2.59 1ap8A20 PHE 163 H -0.95 0.29 0.28 -0.55 8.34 7.40 1ap8A20 PHE 163 HA 0.29 0.01 1.02 -0.75 4.62 5.19 1ap8A20 PHE 163 HB2 0.16 0.03 0.02 -0.04 3.15 3.31 1ap8A20 PHE 163 HB3 0.52 0.05 0.16 -0.04 3.06 3.75 1ap8A20 PHE 163 HD2 -0.95 0.00 -0.26 -0.04 7.28 6.03 1ap8A20 PHE 163 HE2 -0.61 0.00 -0.17 -0.04 7.38 6.56 1ap8A20 PHE 163 HZ -0.50 -0.02 -0.15 -0.04 7.32 6.62 1ap8A20 ALA 164 H 0.30 0.68 0.03 -0.55 8.40 8.87 1ap8A20 ALA 164 HA 0.06 0.28 0.80 -0.75 4.34 4.73 1ap8A20 ALA 164 HB3 0.14 -0.01 -0.18 -0.04 1.41 1.32 1ap8A20 LEU 165 H 0.08 0.80 0.20 -0.55 8.37 8.90 1ap8A20 LEU 165 HA -0.05 0.02 0.86 -0.75 4.35 4.42 1ap8A20 LEU 165 HB2 0.33 0.14 0.20 -0.04 1.64 2.27 1ap8A20 LEU 165 HB3 0.01 -0.06 0.05 -0.04 1.64 1.60 1ap8A20 LEU 165 HG -0.09 -0.03 0.04 -0.04 1.64 1.52 1ap8A20 LEU 165 HD13 -0.93 0.00 -0.06 -0.04 0.93 -0.10 1ap8A20 LEU 165 HD23 -0.12 0.01 -0.03 -0.04 0.89 0.71 1ap8A20 TRP 166 H 0.03 0.57 0.49 -0.55 7.97 8.51 1ap8A20 TRP 166 HA -0.19 0.33 1.00 -0.75 4.62 5.01 1ap8A20 TRP 166 HB2 0.01 0.09 -0.02 -0.04 3.23 3.27 1ap8A20 TRP 166 HB3 -0.09 -0.05 -0.13 -0.04 3.23 2.92 1ap8A20 TRP 166 HD1 -0.06 0.32 -0.58 -0.04 7.22 6.86 1ap8A20 TRP 166 HE1 0.05 0.02 -0.31 -0.04 10.20 9.92 1ap8A20 TRP 166 HE3 -0.35 -0.02 -0.34 -0.04 7.59 6.83 1ap8A20 TRP 166 HZ2 0.35 0.06 -0.14 -0.04 7.44 7.68 1ap8A20 TRP 166 HZ3 -0.76 -0.03 -0.28 -0.04 7.13 6.02 1ap8A20 TRP 166 HH2 0.53 -0.10 -0.07 -0.04 7.19 7.51 1ap8A20 THR 167 H -0.16 0.52 0.23 -0.55 8.28 8.32 1ap8A20 THR 167 HA -0.06 0.01 1.02 -0.75 4.39 4.61 1ap8A20 THR 167 HB -0.18 0.05 -0.03 -0.04 4.32 4.11 1ap8A20 THR 167 HG23 -0.28 0.02 -0.15 -0.04 1.22 0.77 1ap8A20 LYS 168 H -0.02 -0.02 0.00 -0.55 8.42 7.83 1ap8A20 LYS 168 HA -0.06 -0.06 0.19 -0.75 4.32 3.65 1ap8A20 LYS 168 HB2 -0.01 0.23 -0.13 -0.04 1.87 1.92 1ap8A20 LYS 168 HB3 -0.02 -0.04 0.08 -0.04 1.79 1.78 1ap8A20 LYS 168 HG2 -0.03 -0.20 -0.33 -0.04 1.46 0.86 1ap8A20 LYS 168 HG3 -0.03 -0.03 -0.04 -0.04 1.46 1.32 1ap8A20 LYS 168 HD2 0.00 0.10 0.10 -0.04 1.69 1.84 1ap8A20 LYS 168 HD3 -0.00 0.01 0.10 -0.04 1.68 1.75 1ap8A20 LYS 168 HE2 -0.01 -0.07 0.02 -0.04 2.99 2.89 1ap8A20 LYS 168 HE3 -0.02 -0.06 -0.01 -0.04 2.99 2.86 1ap8A20 SER 169 H -0.07 -0.08 -0.73 -0.55 8.46 7.04 1ap8A20 SER 169 HA -0.09 0.14 0.38 -0.75 4.49 4.16 1ap8A20 SER 169 HB2 -0.06 -0.01 -0.44 -0.04 3.95 3.40 1ap8A20 SER 169 HB3 -0.04 -0.21 0.14 -0.04 3.93 3.77 1ap8A20 GLU 170 H -0.03 0.22 -0.00 -0.55 8.60 8.24 1ap8A20 GLU 170 HA -0.00 0.01 0.31 -0.75 4.29 3.86 1ap8A20 GLU 170 HB2 0.00 0.12 -0.22 -0.04 2.09 1.95 1ap8A20 GLU 170 HB3 0.01 0.02 0.15 -0.04 1.99 2.14 1ap8A20 GLU 170 HG2 0.00 0.04 -0.05 -0.04 2.34 2.29 1ap8A20 GLU 170 HG3 -0.01 -0.02 -0.04 -0.04 2.34 2.23 1ap8A20 ASP 171 H -0.01 -0.07 -0.83 -0.55 8.40 6.95 1ap8A20 ASP 171 HA 0.02 -0.06 0.37 -0.75 4.63 4.21 1ap8A20 ASP 171 HB2 0.03 0.24 0.32 -0.04 2.71 3.26 1ap8A20 ASP 171 HB3 0.03 -0.09 0.10 -0.04 2.70 2.70 1ap8A20 LYS 172 H 0.07 0.14 0.14 -0.55 8.42 8.21 1ap8A20 LYS 172 HA 0.22 0.10 0.41 -0.75 4.32 4.30 1ap8A20 LYS 172 HB2 0.13 0.01 0.12 -0.04 1.87 2.09 1ap8A20 LYS 172 HB3 0.33 -0.02 0.04 -0.04 1.79 2.10 1ap8A20 LYS 172 HG2 0.40 0.00 -0.01 -0.04 1.46 1.81 1ap8A20 LYS 172 HG3 0.11 0.06 -0.00 -0.04 1.46 1.59 1ap8A20 LYS 172 HD2 0.08 -0.08 0.10 -0.04 1.69 1.75 1ap8A20 LYS 172 HD3 0.11 0.05 0.01 -0.04 1.68 1.82 1ap8A20 LYS 172 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.94 1ap8A20 LYS 172 HE3 0.04 0.04 0.01 -0.04 2.99 3.04 1ap8A20 GLU 173 H 0.07 0.05 -0.31 -0.55 8.60 7.86 1ap8A20 GLU 173 HA 0.05 0.01 0.34 -0.75 4.29 3.95 1ap8A20 GLU 173 HB2 0.04 0.03 0.11 -0.04 2.09 2.24 1ap8A20 GLU 173 HB3 0.04 0.04 0.01 -0.04 1.99 2.04 1ap8A20 GLU 173 HG2 0.02 0.03 0.03 -0.04 2.34 2.37 1ap8A20 GLU 173 HG3 0.02 -0.05 0.05 -0.04 2.34 2.31 1ap8A20 PRO 174 HA 0.09 0.02 0.39 -0.51 4.44 4.42 1ap8A20 PRO 174 HB2 0.07 0.05 0.08 -0.04 2.28 2.45 1ap8A20 PRO 174 HB3 0.06 -0.04 0.15 -0.04 2.02 2.15 1ap8A20 PRO 174 HG2 0.07 0.29 0.14 -0.04 2.03 2.49 1ap8A20 PRO 174 HG3 0.04 0.05 0.25 -0.04 2.03 2.33 1ap8A20 PRO 174 HD2 0.07 -0.07 -0.22 -0.04 3.68 3.42 1ap8A20 PRO 174 HD3 0.05 0.01 0.13 -0.04 3.65 3.80 1ap8A20 LEU 175 H 0.20 0.24 -0.84 -0.55 8.37 7.43 1ap8A20 LEU 175 HA 0.32 0.06 0.55 -0.75 4.35 4.53 1ap8A20 LEU 175 HB2 0.62 0.06 0.30 -0.04 1.64 2.58 1ap8A20 LEU 175 HB3 0.47 -0.09 0.02 -0.04 1.64 2.00 1ap8A20 LEU 175 HG 0.11 0.45 0.01 -0.04 1.64 2.17 1ap8A20 LEU 175 HD13 -0.15 -0.01 -0.13 -0.04 0.93 0.60 1ap8A20 LEU 175 HD23 -0.01 -0.04 -0.13 -0.04 0.89 0.67 1ap8A20 LEU 176 H 0.35 0.90 0.18 -0.55 8.37 9.26 1ap8A20 LEU 176 HA -0.00 -0.07 0.30 -0.75 4.35 3.82 1ap8A20 LEU 176 HB2 0.03 0.21 0.15 -0.04 1.64 1.99 1ap8A20 LEU 176 HB3 -0.10 -0.02 0.02 -0.04 1.64 1.49 1ap8A20 LEU 176 HG -0.65 -0.04 0.01 -0.04 1.64 0.92 1ap8A20 LEU 176 HD13 0.16 0.03 -0.00 -0.04 0.93 1.07 1ap8A20 LEU 176 HD23 -0.16 -0.01 -0.06 -0.04 0.89 0.62 1ap8A20 ARG 177 H 0.19 0.20 -1.13 -0.55 8.46 7.17 1ap8A20 ARG 177 HA 0.10 0.02 0.42 -0.75 4.34 4.12 1ap8A20 ARG 177 HB2 0.13 0.13 0.07 -0.04 1.90 2.19 1ap8A20 ARG 177 HB3 0.11 -0.02 -0.01 -0.04 1.80 1.84 1ap8A20 ARG 177 HG2 0.06 -0.04 0.01 -0.04 1.67 1.66 1ap8A20 ARG 177 HG3 0.06 0.06 -0.04 -0.04 1.67 1.71 1ap8A20 ARG 177 HD2 0.07 0.03 0.02 -0.04 3.22 3.30 1ap8A20 ARG 177 HD3 0.05 -0.03 -0.01 -0.04 3.22 3.18 1ap8A20 ILE 178 H 0.26 0.44 0.05 -0.55 8.25 8.45 1ap8A20 ILE 178 HA 0.25 0.01 0.46 -0.75 4.18 4.14 1ap8A20 ILE 178 HB 0.28 -0.06 0.05 -0.04 1.89 2.12 1ap8A20 ILE 178 HG12 0.57 0.20 0.23 -0.04 1.49 2.45 1ap8A20 ILE 178 HG13 0.47 -0.04 -0.28 -0.04 1.21 1.33 1ap8A20 ILE 178 HG23 0.19 0.01 0.16 -0.04 0.93 1.25 1ap8A20 ILE 178 HD13 0.10 -0.00 -0.05 -0.04 0.88 0.88 1ap8A20 GLY 179 H 0.45 0.70 -0.08 -0.55 8.43 8.96 1ap8A20 GLY 179 HA2 0.43 -0.02 0.25 -0.51 4.01 4.17 1ap8A20 GLY 179 HA3 0.02 0.03 0.18 -0.51 4.01 3.73 1ap8A20 GLY 180 H 0.17 0.47 -0.48 -0.55 8.43 8.05 1ap8A20 GLY 180 HA2 0.13 -0.01 0.33 -0.51 4.01 3.95 1ap8A20 GLY 180 HA3 0.11 0.11 0.29 -0.51 4.01 4.02 1ap8A20 LYS 181 H 0.19 0.43 -0.22 -0.55 8.42 8.27 1ap8A20 LYS 181 HA 0.06 -0.03 0.41 -0.75 4.32 4.01 1ap8A20 LYS 181 HB2 0.23 0.26 0.26 -0.04 1.87 2.58 1ap8A20 LYS 181 HB3 0.03 -0.07 0.03 -0.04 1.79 1.74 1ap8A20 LYS 181 HG2 0.05 -0.05 0.06 -0.04 1.46 1.47 1ap8A20 LYS 181 HG3 0.10 0.15 0.10 -0.04 1.46 1.77 1ap8A20 LYS 181 HD2 0.03 -0.03 0.01 -0.04 1.69 1.67 1ap8A20 LYS 181 HD3 0.05 -0.03 0.00 -0.04 1.68 1.66 1ap8A20 LYS 181 HE2 0.09 -0.05 -0.02 -0.04 2.99 2.98 1ap8A20 LYS 181 HE3 0.15 0.07 0.01 -0.04 2.99 3.18 1ap8A20 PHE 182 H 0.45 0.62 -0.14 -0.55 8.34 8.71 1ap8A20 PHE 182 HA 0.01 -0.04 0.39 -0.75 4.62 4.23 1ap8A20 PHE 182 HB2 0.31 0.08 0.08 -0.04 3.15 3.57 1ap8A20 PHE 182 HB3 0.19 -0.05 -0.05 -0.04 3.06 3.11 1ap8A20 PHE 182 HD2 -0.18 0.04 -0.07 -0.04 7.28 7.04 1ap8A20 PHE 182 HE2 0.08 0.04 -0.05 -0.04 7.38 7.41 1ap8A20 PHE 182 HZ 0.04 -0.02 -0.36 -0.04 7.32 6.94 1ap8A20 LYS 183 H 0.23 0.47 -0.56 -0.55 8.42 8.01 1ap8A20 LYS 183 HA 0.25 0.09 0.34 -0.75 4.32 4.24 1ap8A20 LYS 183 HB2 0.15 0.10 0.28 -0.04 1.87 2.36 1ap8A20 LYS 183 HB3 0.13 -0.10 0.01 -0.04 1.79 1.78 1ap8A20 LYS 183 HG2 0.19 0.00 -0.16 -0.04 1.46 1.45 1ap8A20 LYS 183 HG3 0.09 -0.09 -0.12 -0.04 1.46 1.30 1ap8A20 LYS 183 HD2 0.10 -0.03 0.02 -0.04 1.69 1.74 1ap8A20 LYS 183 HD3 0.12 0.04 0.16 -0.04 1.68 1.95 1ap8A20 LYS 183 HE2 0.23 -0.05 -0.11 -0.04 2.99 3.02 1ap8A20 LYS 183 HE3 0.14 -0.05 -0.10 -0.04 2.99 2.94 1ap8A20 GLN 184 H 0.08 0.46 -0.13 -0.55 8.47 8.35 1ap8A20 GLN 184 HA 0.03 -0.03 0.62 -0.75 4.36 4.22 1ap8A20 GLN 184 HB2 0.00 0.09 0.07 -0.04 2.15 2.28 1ap8A20 GLN 184 HB3 0.00 -0.04 0.03 -0.04 2.02 1.97 1ap8A20 GLN 184 HG2 0.06 -0.09 -0.14 -0.04 2.40 2.18 1ap8A20 GLN 184 HG3 0.04 0.11 0.03 -0.04 2.39 2.52 1ap8A20 GLN 184 HE21 0.02 -0.13 -0.21 -0.04 6.97 6.62 1ap8A20 GLN 184 HE22 0.01 0.09 -0.05 -0.04 7.69 7.70 1ap8A20 VAL 185 H -0.03 0.53 -0.02 -0.55 8.24 8.18 1ap8A20 VAL 185 HA -0.09 0.00 0.30 -0.75 4.13 3.59 1ap8A20 VAL 185 HB -0.21 0.08 0.03 -0.04 2.12 1.98 1ap8A20 VAL 185 HG13 -0.26 -0.02 -0.33 -0.04 0.97 0.33 1ap8A20 VAL 185 HG23 -0.29 -0.03 -0.06 -0.04 0.95 0.53 1ap8A20 LEU 186 H 0.04 0.27 -0.89 -0.55 8.37 7.25 1ap8A20 LEU 186 HA -0.01 0.00 0.33 -0.75 4.35 3.92 1ap8A20 LEU 186 HB2 0.19 -0.04 -0.10 -0.04 1.64 1.65 1ap8A20 LEU 186 HB3 0.25 -0.09 -0.01 -0.04 1.64 1.75 1ap8A20 LEU 186 HG 0.22 0.35 -0.06 -0.04 1.64 2.12 1ap8A20 LEU 186 HD13 0.14 -0.03 -0.08 -0.04 0.93 0.92 1ap8A20 LEU 186 HD23 -0.19 -0.06 -0.14 -0.04 0.89 0.46 1ap8A20 LYS 187 H -0.01 1.03 -0.45 -0.55 8.42 8.44 1ap8A20 LYS 187 HA -0.03 0.02 0.31 -0.75 4.32 3.87 1ap8A20 LYS 187 HB2 -0.01 0.01 -0.44 -0.04 1.87 1.39 1ap8A20 LYS 187 HB3 -0.01 -0.01 0.20 -0.04 1.79 1.93 1ap8A20 LYS 187 HG2 -0.01 -0.04 0.08 -0.04 1.46 1.45 1ap8A20 LYS 187 HG3 -0.02 0.03 0.08 -0.04 1.46 1.51 1ap8A20 LYS 187 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.63 1ap8A20 LYS 187 HD3 -0.01 0.01 -0.07 -0.04 1.68 1.57 1ap8A20 LYS 187 HE2 0.00 -0.11 -0.06 -0.04 2.99 2.78 1ap8A20 LYS 187 HE3 -0.00 0.02 -0.00 -0.04 2.99 2.97 1ap8A20 LEU 188 H -0.12 0.08 -0.22 -0.55 8.37 7.57 1ap8A20 LEU 188 HA -0.14 0.19 0.45 -0.75 4.35 4.10 1ap8A20 LEU 188 HB2 -0.55 0.00 0.17 -0.04 1.64 1.22 1ap8A20 LEU 188 HB3 -0.72 0.12 0.02 -0.04 1.64 1.03 1ap8A20 LEU 188 HG -0.20 -0.21 -0.13 -0.04 1.64 1.06 1ap8A20 LEU 188 HD13 -0.28 -0.04 0.13 -0.04 0.93 0.70 1ap8A20 LEU 188 HD23 -0.18 0.01 0.07 -0.04 0.89 0.74 1ap8A20 THR 189 H -0.17 0.11 0.14 -0.55 8.28 7.81 1ap8A20 THR 189 HA -0.05 0.25 0.56 -0.75 4.39 4.40 1ap8A20 THR 189 HB -0.04 0.05 0.23 -0.04 4.32 4.52 1ap8A20 THR 189 HG23 -0.03 0.04 0.06 -0.04 1.22 1.25 1ap8A20 ASP 190 H -0.07 0.20 -0.88 -0.55 8.40 7.10 1ap8A20 ASP 190 HA -0.02 0.02 0.20 -0.75 4.63 4.08 1ap8A20 ASP 190 HB2 -0.02 0.16 -0.64 -0.04 2.71 2.17 1ap8A20 ASP 190 HB3 -0.01 0.01 0.11 -0.04 2.70 2.77 1ap8A20 ASP 191 H -0.05 -0.18 -0.91 -0.55 8.40 6.71 1ap8A20 ASP 191 HA 0.00 0.17 0.46 -0.75 4.63 4.51 1ap8A20 ASP 191 HB2 -0.03 0.04 0.04 -0.04 2.71 2.72 1ap8A20 ASP 191 HB3 0.00 -0.18 0.03 -0.04 2.70 2.51 1ap8A20 GLY 192 H 0.02 -0.08 -0.09 -0.55 8.43 7.73 1ap8A20 GLY 192 HA2 0.13 0.04 0.13 -0.51 4.01 3.81 1ap8A20 GLY 192 HA3 0.09 0.23 0.77 -0.51 4.01 4.59 1ap8A20 HIS 193 H 0.16 -0.19 0.03 -0.55 8.41 7.87 1ap8A20 HIS 193 HA -0.02 -0.17 0.37 -0.75 4.63 4.05 1ap8A20 HIS 193 HB2 -0.03 0.21 0.12 -0.04 3.26 3.51 1ap8A20 HIS 193 HB3 -0.01 -0.14 0.17 -0.04 3.20 3.18 1ap8A20 HIS 193 HD2 -0.05 0.10 -0.12 -0.04 6.97 6.85 1ap8A20 HIS 193 HE1 0.05 0.21 0.04 -0.04 7.75 8.00 1ap8A20 LEU 194 H -0.11 0.49 0.31 -0.55 8.37 8.52 1ap8A20 LEU 194 HA -0.46 0.03 0.47 -0.75 4.35 3.63 1ap8A20 LEU 194 HB2 -0.16 0.39 -0.65 -0.04 1.64 1.18 1ap8A20 LEU 194 HB3 -0.75 -0.14 -0.14 -0.04 1.64 0.57 1ap8A20 LEU 194 HG -0.63 -0.06 -0.02 -0.04 1.64 0.89 1ap8A20 LEU 194 HD13 0.13 0.00 -0.07 -0.04 0.93 0.95 1ap8A20 LEU 194 HD23 -0.59 -0.03 -0.17 -0.04 0.89 0.05 1ap8A20 GLU 195 H -0.74 0.28 0.20 -0.55 8.60 7.80 1ap8A20 GLU 195 HA -0.14 0.25 1.02 -0.75 4.29 4.67 1ap8A20 GLU 195 HB2 -0.24 -0.09 0.25 -0.04 2.09 1.98 1ap8A20 GLU 195 HB3 0.09 0.02 0.09 -0.04 1.99 2.15 1ap8A20 GLU 195 HG2 -0.11 0.27 -0.18 -0.04 2.34 2.28 1ap8A20 GLU 195 HG3 -0.28 -0.14 -0.45 -0.04 2.34 1.43 1ap8A20 PHE 196 H -0.02 0.47 0.23 -0.55 8.34 8.47 1ap8A20 PHE 196 HA -0.04 0.08 0.68 -0.75 4.62 4.59 1ap8A20 PHE 196 HB2 -0.24 -0.26 0.29 -0.04 3.15 2.90 1ap8A20 PHE 196 HB3 -0.50 0.05 0.02 -0.04 3.06 2.59 1ap8A20 PHE 196 HD2 -1.22 -0.02 -0.09 -0.04 7.28 5.91 1ap8A20 PHE 196 HE2 -0.45 -0.01 -0.16 -0.04 7.38 6.72 1ap8A20 PHE 196 HZ -0.24 0.10 -0.13 -0.04 7.32 7.01 1ap8A20 PHE 197 H 0.69 0.42 0.24 -0.55 8.34 9.14 1ap8A20 PHE 197 HA 0.10 0.13 0.92 -0.75 4.62 5.01 1ap8A20 PHE 197 HB2 0.08 0.14 0.10 -0.04 3.15 3.43 1ap8A20 PHE 197 HB3 -0.00 0.00 -0.11 -0.04 3.06 2.90 1ap8A20 PHE 197 HD2 -0.04 -0.03 -0.45 -0.04 7.28 6.71 1ap8A20 PHE 197 HE2 -0.05 0.02 -0.06 -0.04 7.38 7.25 1ap8A20 PHE 197 HZ -0.03 0.00 -0.05 -0.04 7.32 7.20 1ap8A20 PRO 198 HA 0.12 0.30 0.74 -0.51 4.44 5.09 1ap8A20 PRO 198 HB2 -0.05 -0.10 0.10 -0.04 2.28 2.19 1ap8A20 PRO 198 HB3 0.07 0.02 0.14 -0.04 2.02 2.21 1ap8A20 PRO 198 HG2 -0.09 -0.05 0.11 -0.04 2.03 1.97 1ap8A20 PRO 198 HG3 -0.06 0.24 0.21 -0.04 2.03 2.38 1ap8A20 PRO 198 HD2 -0.11 0.03 0.12 -0.04 3.68 3.69 1ap8A20 PRO 198 HD3 -0.07 0.08 0.09 -0.04 3.65 3.70 1ap8A20 HIS 199 H 0.23 0.91 0.25 -0.55 8.41 9.25 1ap8A20 HIS 199 HA -0.25 -0.04 0.16 -0.75 4.63 3.74 1ap8A20 HIS 199 HB2 -0.25 -0.23 -0.83 -0.04 3.26 1.91 1ap8A20 HIS 199 HB3 -0.23 0.05 -0.02 -0.04 3.20 2.96 1ap8A20 HIS 199 HD2 -0.11 -0.09 -0.11 -0.04 6.97 6.61 1ap8A20 HIS 199 HE1 -0.04 0.01 0.04 -0.04 7.75 7.71 1ap8A20 SER 200 H -0.78 0.06 -0.75 -0.55 8.46 6.44 1ap8A20 SER 200 HA -0.44 -0.10 0.30 -0.75 4.49 3.50 1ap8A20 SER 200 HB2 -0.38 -0.17 0.08 -0.04 3.95 3.43 1ap8A20 SER 200 HB3 -0.16 0.38 0.11 -0.04 3.93 4.21 1ap8A20 SER 201 H -0.15 0.74 -0.59 -0.55 8.46 7.92 1ap8A20 SER 201 HA -0.04 0.04 0.34 -0.75 4.49 4.08 1ap8A20 SER 201 HB2 0.05 -0.05 -0.16 -0.04 3.95 3.74 1ap8A20 SER 201 HB3 0.22 -0.04 -0.08 -0.04 3.93 3.99 1ap8A20 ALA 202 H -0.24 0.42 -0.21 -0.55 8.40 7.82 1ap8A20 ALA 202 HA -0.46 0.12 0.52 -0.75 4.34 3.76 1ap8A20 ALA 202 HB3 -0.60 -0.05 0.08 -0.04 1.41 0.80 1ap8A20 ASN 203 H -0.20 0.21 0.05 -0.55 8.53 8.04 1ap8A20 ASN 203 HA -0.06 0.03 0.34 -0.75 4.76 4.31 1ap8A20 ASN 203 HB2 -0.05 -0.00 0.03 -0.04 2.88 2.81 1ap8A20 ASN 203 HB3 -0.06 0.04 0.12 -0.04 2.79 2.84 1ap8A20 ASN 203 HD21 -0.03 -0.09 -0.11 -0.04 7.03 6.76 1ap8A20 ASN 203 HD22 -0.32 -0.06 -0.65 -0.04 7.74 6.66 1ap8A20 GLY 204 H -0.11 0.09 -1.18 -0.55 8.43 6.68 1ap8A20 GLY 204 HA2 -0.04 0.06 0.11 -0.51 4.01 3.63 1ap8A20 GLY 204 HA3 -0.03 0.12 0.71 -0.51 4.01 4.30 1ap8A20 ARG 205 H -0.08 -0.04 -0.39 -0.55 8.46 7.39 1ap8A20 ARG 205 HA -0.05 -0.01 0.42 -0.75 4.34 3.95 1ap8A20 ARG 205 HB2 -0.06 -0.02 0.01 -0.04 1.90 1.79 1ap8A20 ARG 205 HB3 -0.11 -0.03 0.13 -0.04 1.80 1.75 1ap8A20 ARG 205 HG2 -0.09 0.03 -0.12 -0.04 1.67 1.45 1ap8A20 ARG 205 HG3 -0.08 -0.01 -0.00 -0.04 1.67 1.54 1ap8A20 ARG 205 HD2 -0.03 -0.01 -0.01 -0.04 3.22 3.13 1ap8A20 ARG 205 HD3 -0.04 -0.01 -0.02 -0.04 3.22 3.11 1ap8A20 HIS 206 H 0.02 0.12 0.19 -0.55 8.41 8.20 1ap8A20 HIS 206 HA -0.05 -0.00 0.35 -0.75 4.63 4.17 1ap8A20 HIS 206 HB2 -0.07 -0.07 -0.50 -0.04 3.26 2.58 1ap8A20 HIS 206 HB3 -0.08 -0.02 0.20 -0.04 3.20 3.26 1ap8A20 HIS 206 HD2 -0.03 0.04 0.06 -0.04 6.97 7.00 1ap8A20 HIS 206 HE1 -0.02 -0.02 -0.00 -0.04 7.75 7.66 1ap8A20 PRO 207 HA -0.03 0.15 0.11 -0.51 4.44 4.17 1ap8A20 PRO 207 HB2 0.01 -0.03 0.19 -0.04 2.28 2.41 1ap8A20 PRO 207 HB3 0.00 0.09 0.05 -0.04 2.02 2.12 1ap8A20 PRO 207 HG2 0.00 -0.02 0.03 -0.04 2.03 2.00 1ap8A20 PRO 207 HG3 0.01 0.03 0.05 -0.04 2.03 2.09 1ap8A20 PRO 207 HD2 0.07 0.01 0.09 -0.04 3.68 3.81 1ap8A20 PRO 207 HD3 0.04 0.26 0.05 -0.04 3.65 3.95 1ap8A20 GLN 208 H -0.09 0.74 -0.21 -0.55 8.47 8.37 1ap8A20 GLN 208 HA -0.14 0.12 0.74 -0.75 4.36 4.32 1ap8A20 GLN 208 HB2 -0.24 -0.07 -0.06 -0.04 2.15 1.74 1ap8A20 GLN 208 HB3 -0.15 -0.01 0.17 -0.04 2.02 2.00 1ap8A20 GLN 208 HG2 -0.15 0.10 -0.03 -0.04 2.40 2.28 1ap8A20 GLN 208 HG3 -0.17 -0.02 -0.02 -0.04 2.39 2.15 1ap8A20 GLN 208 HE21 -0.13 0.04 0.02 -0.04 6.97 6.86 1ap8A20 GLN 208 HE22 -0.14 -0.06 0.00 -0.04 7.69 7.46 1ap8A20 PRO 209 HA -0.68 0.02 0.48 -0.51 4.44 3.75 1ap8A20 PRO 209 HB2 -0.84 -0.08 0.13 -0.04 2.28 1.44 1ap8A20 PRO 209 HB3 -2.00 0.01 0.09 -0.04 2.02 0.08 1ap8A20 PRO 209 HG2 -0.25 0.01 -0.08 -0.04 2.03 1.68 1ap8A20 PRO 209 HG3 -0.21 0.02 0.02 -0.04 2.03 1.82 1ap8A20 PRO 209 HD2 -0.16 0.04 0.21 -0.04 3.68 3.73 1ap8A20 PRO 209 HD3 -0.14 0.37 0.16 -0.04 3.65 3.99 1ap8A20 SER 210 H -0.44 0.37 0.30 -0.55 8.46 8.15 1ap8A20 SER 210 HA -0.13 0.19 0.89 -0.75 4.49 4.69 1ap8A20 SER 210 HB2 -0.00 0.03 -0.10 -0.04 3.95 3.83 1ap8A20 SER 210 HB3 0.06 0.10 0.01 -0.04 3.93 4.05 1ap8A20 ILE 211 H 0.09 0.26 0.39 -0.55 8.25 8.44 1ap8A20 ILE 211 HA -0.01 0.20 0.65 -0.75 4.18 4.26 1ap8A20 ILE 211 HB 0.19 -0.03 -0.09 -0.04 1.89 1.92 1ap8A20 ILE 211 HG12 -0.30 0.18 -0.66 -0.04 1.49 0.66 1ap8A20 ILE 211 HG13 -0.41 -0.12 -0.10 -0.04 1.21 0.54 1ap8A20 ILE 211 HG23 -0.11 0.03 0.05 -0.04 0.93 0.86 1ap8A20 ILE 211 HD13 -1.36 0.01 -0.09 -0.04 0.88 -0.61 1ap8A20 THR 212 H 0.08 0.20 0.04 -0.55 8.28 8.04 1ap8A20 THR 212 HA 0.01 0.31 0.89 -0.75 4.39 4.85 1ap8A20 THR 212 HB 0.04 0.05 0.13 -0.04 4.32 4.49 1ap8A20 THR 212 HG23 0.14 -0.03 -0.10 -0.04 1.22 1.19 1ap8A20 LEU 213 H 0.00 0.24 0.07 -0.55 8.37 8.13 1ap8A20 LEU 213 HA 0.05 0.16 0.31 -0.75 4.35 4.11 1ap8A20 LEU 213 HB2 0.02 0.01 0.04 -0.04 1.64 1.67 1ap8A20 LEU 213 HB3 0.08 -0.10 -0.62 -0.04 1.64 0.97 1ap8A20 LEU 213 HG 0.08 -0.04 -0.14 -0.04 1.64 1.50 1ap8A20 LEU 213 HD13 0.25 -0.03 -0.13 -0.04 0.93 0.98 1ap8A20 LEU 213 HD23 0.08 0.03 -0.12 -0.04 0.89 0.84