============================================================================= 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 13.228 5.286 -57.836 -99.200 -91.000 HIS 32 0.900 -6.975 6.721 -33.222 -99.200 -91.000 PHE 33 1.000 -2.309 -0.878 -36.659 -99.200 -91.000 HIS 37 0.900 9.082 8.008 -29.265 -99.200 -91.000 TRP 43 1.040 3.629 2.458 -19.685 -99.200 -91.000 TRP6 43 1.020 5.920 1.838 -20.018 -99.200 -91.000 TRP 46 1.040 8.284 1.131 -11.038 -99.200 -91.000 TRP6 46 1.020 6.275 0.842 -9.769 -99.200 -91.000 TYR 47 0.840 15.405 -0.470 -13.779 -99.200 -91.000 TRP 58 1.040 10.169 -6.280 -3.800 -99.200 -91.000 TRP6 58 1.020 10.802 -7.017 -5.991 -99.200 -91.000 PHE 68 1.000 9.021 9.069 -20.000 -99.200 -91.000 PHE 74 1.000 8.491 -2.456 -21.166 -99.200 -91.000 TRP 75 1.040 13.250 -2.288 -28.747 -99.200 -91.000 TRP6 75 1.020 12.233 -1.802 -30.860 -99.200 -91.000 HIS 85 0.900 21.222 -18.338 -20.750 -99.200 -91.000 TYR 93 0.840 14.861 -6.516 -16.224 -99.200 -91.000 HIS 94 0.900 8.923 -6.964 -10.856 -99.200 -91.000 PHE 96 1.000 4.367 -3.207 -12.083 -99.200 -91.000 TRP 104 1.040 5.439 -10.046 -5.196 -99.200 -91.000 TRP6 104 1.020 6.397 -12.158 -5.767 -99.200 -91.000 TRP 115 1.040 -2.255 -14.962 -16.176 -99.200 -91.000 TRP6 115 1.020 -3.689 -15.325 -14.290 -99.200 -91.000 PHE 117 1.000 3.965 -16.066 -18.250 -99.200 -91.000 TRP 130 1.040 7.959 -12.213 -21.511 -99.200 -91.000 TRP6 130 1.020 5.751 -12.799 -20.792 -99.200 -91.000 PHE 163 1.000 10.139 -14.856 -19.306 -99.200 -91.000 TRP 166 1.040 1.986 -9.184 -12.205 -99.200 -91.000 TRP6 166 1.020 3.491 -7.844 -10.914 -99.200 -91.000 PHE 182 1.000 1.192 -12.596 -23.293 -99.200 -91.000 HIS 193 0.900 7.176 -23.451 -19.083 -99.200 -91.000 PHE 196 1.000 -2.113 -19.847 -15.792 -99.200 -91.000 PHE 197 1.000 0.522 -18.706 -7.153 -99.200 -91.000 HIS 199 0.900 -7.283 -10.791 -5.707 -99.200 -91.000 HIS 206 0.900 0.723 -17.467 0.269 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ap8A17 MET 1 HA -0.01 -0.11 0.23 -0.75 4.52 3.88 1ap8A17 MET 1 HB2 -0.01 0.02 0.09 -0.04 2.15 2.21 1ap8A17 MET 1 HB3 -0.01 -0.01 0.14 -0.04 2.03 2.11 1ap8A17 MET 1 HG2 -0.01 -0.04 -0.00 -0.04 2.63 2.54 1ap8A17 MET 1 HG3 -0.01 -0.00 0.05 -0.04 2.56 2.57 1ap8A17 MET 1 HE3 -0.01 -0.00 -0.00 -0.04 2.10 2.05 1ap8A17 SER 2 H -0.01 0.05 0.15 -0.55 8.46 8.11 1ap8A17 SER 2 HA -0.02 0.10 0.81 -0.75 4.49 4.62 1ap8A17 SER 2 HB2 -0.01 0.32 0.22 -0.04 3.95 4.43 1ap8A17 SER 2 HB3 -0.01 -0.00 -0.15 -0.04 3.93 3.72 1ap8A17 VAL 3 H -0.01 -0.02 0.13 -0.55 8.24 7.79 1ap8A17 VAL 3 HA 0.00 0.08 0.38 -0.75 4.13 3.84 1ap8A17 VAL 3 HB -0.00 -0.07 0.11 -0.04 2.12 2.12 1ap8A17 VAL 3 HG13 0.01 0.01 -0.06 -0.04 0.97 0.89 1ap8A17 VAL 3 HG23 0.00 -0.00 0.09 -0.04 0.95 1.00 1ap8A17 GLU 4 H -0.01 -0.09 -0.36 -0.55 8.60 7.59 1ap8A17 GLU 4 HA 0.01 0.22 0.80 -0.75 4.29 4.56 1ap8A17 GLU 4 HB2 0.00 -0.03 -0.09 -0.04 2.09 1.93 1ap8A17 GLU 4 HB3 -0.02 -0.03 -0.06 -0.04 1.99 1.84 1ap8A17 GLU 4 HG2 -0.02 0.02 0.07 -0.04 2.34 2.37 1ap8A17 GLU 4 HG3 0.02 0.01 0.01 -0.04 2.34 2.34 1ap8A17 GLU 5 H -0.03 -0.15 -0.22 -0.55 8.60 7.65 1ap8A17 GLU 5 HA -0.13 0.13 0.79 -0.75 4.29 4.33 1ap8A17 GLU 5 HB2 -0.04 -0.03 0.05 -0.04 2.09 2.03 1ap8A17 GLU 5 HB3 -0.05 0.05 0.01 -0.04 1.99 1.95 1ap8A17 GLU 5 HG2 -0.09 0.06 -0.10 -0.04 2.34 2.17 1ap8A17 GLU 5 HG3 -0.05 -0.00 -0.05 -0.04 2.34 2.20 1ap8A17 VAL 6 H -0.10 0.07 0.09 -0.55 8.24 7.75 1ap8A17 VAL 6 HA -0.05 -0.04 0.34 -0.75 4.13 3.62 1ap8A17 VAL 6 HB -0.03 0.21 -0.13 -0.04 2.12 2.13 1ap8A17 VAL 6 HG13 -0.01 -0.02 -0.02 -0.04 0.97 0.88 1ap8A17 VAL 6 HG23 -0.03 -0.02 -0.02 -0.04 0.95 0.84 1ap8A17 SER 7 H -0.04 0.09 -0.08 -0.55 8.46 7.89 1ap8A17 SER 7 HA 0.01 0.20 0.82 -0.75 4.49 4.76 1ap8A17 SER 7 HB2 0.10 -0.08 -0.15 -0.04 3.95 3.78 1ap8A17 SER 7 HB3 0.05 0.06 -0.11 -0.04 3.93 3.89 1ap8A17 LYS 8 H 0.02 0.23 0.05 -0.55 8.42 8.18 1ap8A17 LYS 8 HA 0.04 0.04 0.36 -0.75 4.32 4.01 1ap8A17 LYS 8 HB2 0.02 -0.01 0.13 -0.04 1.87 1.98 1ap8A17 LYS 8 HB3 0.02 0.06 -0.03 -0.04 1.79 1.79 1ap8A17 LYS 8 HG2 0.02 0.04 0.10 -0.04 1.46 1.57 1ap8A17 LYS 8 HG3 0.02 -0.03 0.03 -0.04 1.46 1.44 1ap8A17 LYS 8 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 1ap8A17 LYS 8 HD3 0.01 0.02 0.01 -0.04 1.68 1.68 1ap8A17 LYS 8 HE2 0.01 0.02 0.01 -0.04 2.99 2.99 1ap8A17 LYS 8 HE3 0.01 0.01 0.02 -0.04 2.99 3.00 1ap8A17 LYS 9 H 0.06 0.00 -0.68 -0.55 8.42 7.25 1ap8A17 LYS 9 HA 0.05 0.24 0.84 -0.75 4.32 4.69 1ap8A17 LYS 9 HB2 0.04 -0.07 0.06 -0.04 1.87 1.86 1ap8A17 LYS 9 HB3 0.04 0.04 0.15 -0.04 1.79 1.97 1ap8A17 LYS 9 HG2 0.02 0.07 -0.00 -0.04 1.46 1.51 1ap8A17 LYS 9 HG3 0.03 -0.03 -0.28 -0.04 1.46 1.13 1ap8A17 LYS 9 HD2 0.02 -0.03 -0.04 -0.04 1.69 1.60 1ap8A17 LYS 9 HD3 0.02 -0.01 -0.00 -0.04 1.68 1.65 1ap8A17 LYS 9 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 1ap8A17 LYS 9 HE3 0.01 0.04 -0.01 -0.04 2.99 2.98 1ap8A17 PHE 10 H 0.17 0.14 -0.13 -0.55 8.34 7.97 1ap8A17 PHE 10 HA 0.00 0.20 0.86 -0.75 4.62 4.92 1ap8A17 PHE 10 HB2 0.00 0.03 -0.02 -0.04 3.15 3.13 1ap8A17 PHE 10 HB3 0.00 -0.06 0.13 -0.04 3.06 3.08 1ap8A17 PHE 10 HD2 0.00 0.01 0.00 -0.04 7.28 7.25 1ap8A17 PHE 10 HE2 0.00 -0.02 -0.01 -0.04 7.38 7.31 1ap8A17 PHE 10 HZ 0.00 -0.02 -0.01 -0.04 7.32 7.24 1ap8A17 GLU 11 H 0.07 0.02 0.10 -0.55 8.60 8.25 1ap8A17 GLU 11 HA -0.33 0.24 0.82 -0.75 4.29 4.26 1ap8A17 GLU 11 HB2 0.03 0.03 0.09 -0.04 2.09 2.20 1ap8A17 GLU 11 HB3 -0.06 -0.26 0.19 -0.04 1.99 1.81 1ap8A17 GLU 11 HG2 -0.61 0.15 -0.10 -0.04 2.34 1.73 1ap8A17 GLU 11 HG3 0.08 0.01 -0.07 -0.04 2.34 2.32 1ap8A17 GLU 12 H -0.08 0.02 0.16 -0.55 8.60 8.16 1ap8A17 GLU 12 HA -0.02 0.25 0.77 -0.75 4.29 4.54 1ap8A17 GLU 12 HB2 -0.03 0.02 0.13 -0.04 2.09 2.17 1ap8A17 GLU 12 HB3 -0.05 0.07 -0.22 -0.04 1.99 1.75 1ap8A17 GLU 12 HG2 -0.07 -0.03 -0.03 -0.04 2.34 2.16 1ap8A17 GLU 12 HG3 -0.04 -0.01 -0.27 -0.04 2.34 1.98 1ap8A17 ASN 13 H -0.02 -0.11 0.07 -0.55 8.53 7.93 1ap8A17 ASN 13 HA -0.01 0.05 0.33 -0.75 4.76 4.38 1ap8A17 ASN 13 HB2 -0.00 -0.03 0.11 -0.04 2.88 2.92 1ap8A17 ASN 13 HB3 0.00 -0.02 -0.03 -0.04 2.79 2.71 1ap8A17 ASN 13 HD21 0.01 0.02 0.03 -0.04 7.03 7.04 1ap8A17 ASN 13 HD22 0.00 0.04 0.04 -0.04 7.74 7.78 1ap8A17 VAL 14 H 0.00 0.04 0.11 -0.55 8.24 7.84 1ap8A17 VAL 14 HA 0.00 0.17 0.52 -0.75 4.13 4.07 1ap8A17 VAL 14 HB 0.00 -0.10 0.27 -0.04 2.12 2.25 1ap8A17 VAL 14 HG13 0.00 -0.02 0.03 -0.04 0.97 0.94 1ap8A17 VAL 14 HG23 0.00 0.03 0.06 -0.04 0.95 1.00 1ap8A17 SER 15 H 0.01 0.07 0.10 -0.55 8.46 8.09 1ap8A17 SER 15 HA 0.01 0.01 0.31 -0.75 4.49 4.06 1ap8A17 SER 15 HB2 0.01 -0.00 -0.73 -0.04 3.95 3.19 1ap8A17 SER 15 HB3 0.02 0.10 0.13 -0.04 3.93 4.13 1ap8A17 VAL 16 H 0.01 -0.02 -0.14 -0.55 8.24 7.54 1ap8A17 VAL 16 HA 0.01 -0.00 0.28 -0.75 4.13 3.66 1ap8A17 VAL 16 HB 0.01 0.19 -0.10 -0.04 2.12 2.18 1ap8A17 VAL 16 HG13 0.01 0.00 0.07 -0.04 0.97 1.00 1ap8A17 VAL 16 HG23 0.01 -0.03 -0.11 -0.04 0.95 0.78 1ap8A17 ASP 17 H 0.01 0.01 -0.47 -0.55 8.40 7.40 1ap8A17 ASP 17 HA 0.01 0.07 0.40 -0.75 4.63 4.36 1ap8A17 ASP 17 HB2 0.01 0.41 0.20 -0.04 2.71 3.29 1ap8A17 ASP 17 HB3 0.00 -0.23 0.14 -0.04 2.70 2.57 1ap8A17 ASP 18 H 0.01 -0.02 -0.14 -0.55 8.40 7.70 1ap8A17 ASP 18 HA 0.01 0.22 0.82 -0.75 4.63 4.93 1ap8A17 ASP 18 HB2 0.01 -0.00 0.00 -0.04 2.71 2.67 1ap8A17 ASP 18 HB3 0.01 -0.14 0.02 -0.04 2.70 2.54 1ap8A17 THR 19 H 0.01 -0.11 0.09 -0.55 8.28 7.72 1ap8A17 THR 19 HA 0.01 0.13 0.55 -0.75 4.39 4.32 1ap8A17 THR 19 HB 0.01 0.02 -0.04 -0.04 4.32 4.26 1ap8A17 THR 19 HG23 0.01 0.05 0.03 -0.04 1.22 1.27 1ap8A17 THR 20 H 0.01 0.11 0.17 -0.55 8.28 8.02 1ap8A17 THR 20 HA 0.01 0.19 0.71 -0.75 4.39 4.54 1ap8A17 THR 20 HB 0.01 0.09 -0.21 -0.04 4.32 4.16 1ap8A17 THR 20 HG23 0.01 0.02 -0.11 -0.04 1.22 1.10 1ap8A17 ALA 21 H 0.01 -0.08 0.15 -0.55 8.40 7.93 1ap8A17 ALA 21 HA 0.01 0.26 0.86 -0.75 4.34 4.71 1ap8A17 ALA 21 HB3 0.01 0.06 0.08 -0.04 1.41 1.51 1ap8A17 THR 22 H 0.01 0.03 -0.06 -0.55 8.28 7.71 1ap8A17 THR 22 HA 0.01 0.07 0.34 -0.75 4.39 4.05 1ap8A17 THR 22 HB 0.01 0.08 -0.03 -0.04 4.32 4.34 1ap8A17 THR 22 HG23 0.01 -0.01 0.00 -0.04 1.22 1.18 1ap8A17 PRO 23 HA 0.02 0.13 0.39 -0.51 4.44 4.46 1ap8A17 PRO 23 HB2 0.01 0.04 0.01 -0.04 2.28 2.30 1ap8A17 PRO 23 HB3 0.02 0.02 0.06 -0.04 2.02 2.07 1ap8A17 PRO 23 HG2 0.01 0.07 -0.13 -0.04 2.03 1.94 1ap8A17 PRO 23 HG3 0.01 0.04 -0.02 -0.04 2.03 2.02 1ap8A17 PRO 23 HD2 0.01 -0.07 -0.23 -0.04 3.68 3.36 1ap8A17 PRO 23 HD3 0.01 0.10 0.04 -0.04 3.65 3.76 1ap8A17 LYS 24 H 0.01 0.25 -1.05 -0.55 8.42 7.07 1ap8A17 LYS 24 HA 0.01 0.08 0.62 -0.75 4.32 4.28 1ap8A17 LYS 24 HB2 0.01 -0.10 0.09 -0.04 1.87 1.82 1ap8A17 LYS 24 HB3 0.01 0.05 0.32 -0.04 1.79 2.12 1ap8A17 LYS 24 HG2 0.00 -0.03 0.07 -0.04 1.46 1.47 1ap8A17 LYS 24 HG3 0.01 0.02 0.04 -0.04 1.46 1.48 1ap8A17 LYS 24 HD2 0.01 0.01 0.07 -0.04 1.69 1.73 1ap8A17 LYS 24 HD3 0.00 -0.02 0.04 -0.04 1.68 1.66 1ap8A17 LYS 24 HE2 0.00 0.00 -0.00 -0.04 2.99 2.95 1ap8A17 LYS 24 HE3 0.01 0.00 -0.02 -0.04 2.99 2.94 1ap8A17 THR 25 H 0.01 0.40 -0.26 -0.55 8.28 7.88 1ap8A17 THR 25 HA 0.00 0.06 0.75 -0.75 4.39 4.45 1ap8A17 THR 25 HB 0.01 0.15 -0.20 -0.04 4.32 4.24 1ap8A17 THR 25 HG23 0.01 0.02 0.06 -0.04 1.22 1.27 1ap8A17 VAL 26 H -0.00 0.17 0.04 -0.55 8.24 7.90 1ap8A17 VAL 26 HA -0.00 0.33 0.78 -0.75 4.13 4.48 1ap8A17 VAL 26 HB -0.01 0.03 0.12 -0.04 2.12 2.21 1ap8A17 VAL 26 HG13 -0.00 0.03 -0.13 -0.04 0.97 0.83 1ap8A17 VAL 26 HG23 -0.00 -0.00 -0.10 -0.04 0.95 0.81 1ap8A17 LEU 27 H -0.00 0.05 -0.23 -0.55 8.37 7.64 1ap8A17 LEU 27 HA -0.01 0.11 0.56 -0.75 4.35 4.25 1ap8A17 LEU 27 HB2 -0.00 -0.04 0.12 -0.04 1.64 1.68 1ap8A17 LEU 27 HB3 -0.00 0.05 -0.04 -0.04 1.64 1.61 1ap8A17 LEU 27 HG -0.00 0.01 0.02 -0.04 1.64 1.62 1ap8A17 LEU 27 HD13 0.00 0.01 0.02 -0.04 0.93 0.91 1ap8A17 LEU 27 HD23 -0.00 0.00 0.02 -0.04 0.89 0.87 1ap8A17 SER 28 H -0.00 0.06 -0.14 -0.55 8.46 7.83 1ap8A17 SER 28 HA -0.01 0.05 0.49 -0.75 4.49 4.27 1ap8A17 SER 28 HB2 0.01 0.02 0.17 -0.04 3.95 4.10 1ap8A17 SER 28 HB3 0.00 -0.02 0.08 -0.04 3.93 3.95 1ap8A17 ASP 29 H -0.03 0.46 -0.07 -0.55 8.40 8.21 1ap8A17 ASP 29 HA -0.06 0.00 0.29 -0.75 4.63 4.10 1ap8A17 ASP 29 HB2 -0.06 0.20 -0.49 -0.04 2.71 2.31 1ap8A17 ASP 29 HB3 -0.13 -0.24 0.18 -0.04 2.70 2.47 1ap8A17 SER 30 H -0.09 -0.02 0.16 -0.55 8.46 7.96 1ap8A17 SER 30 HA -0.03 0.20 0.53 -0.75 4.49 4.44 1ap8A17 SER 30 HB2 -0.06 -0.06 0.02 -0.04 3.95 3.82 1ap8A17 SER 30 HB3 -0.03 0.01 0.13 -0.04 3.93 4.00 1ap8A17 ALA 31 H -0.10 0.03 0.17 -0.55 8.40 7.96 1ap8A17 ALA 31 HA -0.17 0.19 0.84 -0.75 4.34 4.44 1ap8A17 ALA 31 HB3 -0.14 0.00 0.02 -0.04 1.41 1.25 1ap8A17 HIS 32 H -0.10 0.13 0.12 -0.55 8.41 8.01 1ap8A17 HIS 32 HA 0.10 0.07 0.44 -0.75 4.63 4.49 1ap8A17 HIS 32 HB2 0.10 -0.02 0.27 -0.04 3.26 3.57 1ap8A17 HIS 32 HB3 0.08 0.05 0.14 -0.04 3.20 3.43 1ap8A17 HIS 32 HD2 0.05 0.04 -0.08 -0.04 6.97 6.94 1ap8A17 HIS 32 HE1 0.03 -0.01 0.04 -0.04 7.75 7.76 1ap8A17 PHE 33 H 0.29 0.33 0.20 -0.55 8.34 8.61 1ap8A17 PHE 33 HA 0.05 0.16 0.86 -0.75 4.62 4.93 1ap8A17 PHE 33 HB2 0.04 0.06 -0.01 -0.04 3.15 3.19 1ap8A17 PHE 33 HB3 0.03 0.01 0.13 -0.04 3.06 3.18 1ap8A17 PHE 33 HD2 0.02 0.08 -0.22 -0.04 7.28 7.12 1ap8A17 PHE 33 HE2 0.00 -0.01 -0.05 -0.04 7.38 7.28 1ap8A17 PHE 33 HZ -0.00 -0.01 -0.04 -0.04 7.32 7.23 1ap8A17 ASP 34 H -0.02 0.21 -0.07 -0.55 8.40 7.97 1ap8A17 ASP 34 HA 0.06 0.24 0.91 -0.75 4.63 5.08 1ap8A17 ASP 34 HB2 0.03 0.15 0.18 -0.04 2.71 3.04 1ap8A17 ASP 34 HB3 0.06 -0.19 0.13 -0.04 2.70 2.66 1ap8A17 VAL 35 H 0.01 0.31 0.03 -0.55 8.24 8.04 1ap8A17 VAL 35 HA -0.01 0.02 0.18 -0.75 4.13 3.57 1ap8A17 VAL 35 HB -0.12 0.33 -0.14 -0.04 2.12 2.15 1ap8A17 VAL 35 HG13 -0.13 -0.02 0.00 -0.04 0.97 0.79 1ap8A17 VAL 35 HG23 -0.19 -0.02 -0.26 -0.04 0.95 0.44 1ap8A17 LYS 36 H 0.07 -0.02 -0.74 -0.55 8.42 7.18 1ap8A17 LYS 36 HA 0.13 0.20 0.77 -0.75 4.32 4.66 1ap8A17 LYS 36 HB2 0.07 0.00 -0.06 -0.04 1.87 1.84 1ap8A17 LYS 36 HB3 0.06 -0.03 0.04 -0.04 1.79 1.81 1ap8A17 LYS 36 HG2 0.10 -0.02 -0.04 -0.04 1.46 1.46 1ap8A17 LYS 36 HG3 0.04 0.25 -0.19 -0.04 1.46 1.52 1ap8A17 LYS 36 HD2 0.05 0.01 -0.02 -0.04 1.69 1.69 1ap8A17 LYS 36 HD3 0.05 -0.06 -0.00 -0.04 1.68 1.63 1ap8A17 LYS 36 HE2 0.05 0.08 -0.03 -0.04 2.99 3.04 1ap8A17 LYS 36 HE3 0.05 -0.03 -0.02 -0.04 2.99 2.95 1ap8A17 HIS 37 H 0.16 0.03 -0.17 -0.55 8.41 7.88 1ap8A17 HIS 37 HA 0.09 -0.29 0.49 -0.75 4.63 4.16 1ap8A17 HIS 37 HB2 0.06 0.13 -0.67 -0.04 3.26 2.73 1ap8A17 HIS 37 HB3 0.05 0.07 -0.05 -0.04 3.20 3.23 1ap8A17 HIS 37 HD2 0.02 0.04 -0.01 -0.04 6.97 6.98 1ap8A17 HIS 37 HE1 0.00 -0.07 0.06 -0.04 7.75 7.69 1ap8A17 PRO 38 HA 0.04 0.16 0.65 -0.51 4.44 4.78 1ap8A17 PRO 38 HB2 0.04 0.14 0.26 -0.04 2.28 2.67 1ap8A17 PRO 38 HB3 0.05 0.03 0.11 -0.04 2.02 2.17 1ap8A17 PRO 38 HG2 0.07 0.03 0.14 -0.04 2.03 2.23 1ap8A17 PRO 38 HG3 0.09 0.09 0.07 -0.04 2.03 2.24 1ap8A17 PRO 38 HD2 0.11 -0.27 0.08 -0.04 3.68 3.56 1ap8A17 PRO 38 HD3 0.20 0.19 0.03 -0.04 3.65 4.03 1ap8A17 LEU 39 H 0.10 1.12 0.20 -0.55 8.37 9.24 1ap8A17 LEU 39 HA 0.07 -0.05 0.31 -0.75 4.35 3.92 1ap8A17 LEU 39 HB2 0.21 -0.02 0.21 -0.04 1.64 2.00 1ap8A17 LEU 39 HB3 0.17 -0.02 0.13 -0.04 1.64 1.89 1ap8A17 LEU 39 HG 0.21 0.00 -0.93 -0.04 1.64 0.88 1ap8A17 LEU 39 HD13 0.45 -0.04 -0.12 -0.04 0.93 1.18 1ap8A17 LEU 39 HD23 0.08 -0.02 -0.20 -0.04 0.89 0.71 1ap8A17 ASN 40 H 0.13 -0.06 0.18 -0.55 8.53 8.23 1ap8A17 ASN 40 HA 0.04 0.04 0.37 -0.75 4.76 4.45 1ap8A17 ASN 40 HB2 0.02 -0.06 0.23 -0.04 2.88 3.02 1ap8A17 ASN 40 HB3 0.03 0.27 -0.30 -0.04 2.79 2.75 1ap8A17 ASN 40 HD21 0.06 -0.38 -0.14 -0.04 7.03 6.54 1ap8A17 ASN 40 HD22 0.02 0.22 -0.31 -0.04 7.74 7.63 1ap8A17 THR 41 H 0.16 -0.00 0.24 -0.55 8.28 8.13 1ap8A17 THR 41 HA 0.10 0.19 0.66 -0.75 4.39 4.58 1ap8A17 THR 41 HB 0.10 0.20 -0.30 -0.04 4.32 4.28 1ap8A17 THR 41 HG23 0.33 -0.01 -0.22 -0.04 1.22 1.27 1ap8A17 LYS 42 H 0.16 0.24 0.13 -0.55 8.42 8.39 1ap8A17 LYS 42 HA -0.09 0.15 0.83 -0.75 4.32 4.46 1ap8A17 LYS 42 HB2 -0.05 0.04 -0.06 -0.04 1.87 1.76 1ap8A17 LYS 42 HB3 -0.02 0.01 -0.11 -0.04 1.79 1.63 1ap8A17 LYS 42 HG2 0.06 -0.04 0.10 -0.04 1.46 1.53 1ap8A17 LYS 42 HG3 0.07 0.01 0.14 -0.04 1.46 1.65 1ap8A17 LYS 42 HD2 0.03 0.06 -0.02 -0.04 1.69 1.73 1ap8A17 LYS 42 HD3 -0.01 -0.01 -0.04 -0.04 1.68 1.58 1ap8A17 LYS 42 HE2 0.03 -0.02 0.01 -0.04 2.99 2.96 1ap8A17 LYS 42 HE3 0.02 0.04 0.01 -0.04 2.99 3.02 1ap8A17 TRP 43 H -0.63 0.29 0.06 -0.55 7.97 7.14 1ap8A17 TRP 43 HA -0.09 0.14 0.46 -0.75 4.62 4.37 1ap8A17 TRP 43 HB2 -0.17 -0.04 -0.03 -0.04 3.23 2.95 1ap8A17 TRP 43 HB3 -0.04 -0.02 -0.24 -0.04 3.23 2.89 1ap8A17 TRP 43 HD1 -0.01 -0.11 -0.58 -0.04 7.22 6.48 1ap8A17 TRP 43 HE1 0.03 -0.16 0.08 -0.04 10.20 10.11 1ap8A17 TRP 43 HE3 -0.33 0.30 -0.25 -0.04 7.59 7.27 1ap8A17 TRP 43 HZ2 0.12 0.01 -0.08 -0.04 7.44 7.45 1ap8A17 TRP 43 HZ3 -0.63 0.01 -0.18 -0.04 7.13 6.28 1ap8A17 TRP 43 HH2 -0.08 -0.19 -0.09 -0.04 7.19 6.79 1ap8A17 THR 44 H -0.10 0.27 0.16 -0.55 8.28 8.07 1ap8A17 THR 44 HA -0.25 0.18 1.14 -0.75 4.39 4.71 1ap8A17 THR 44 HB 0.36 0.08 0.10 -0.04 4.32 4.82 1ap8A17 THR 44 HG23 0.07 -0.01 -0.32 -0.04 1.22 0.92 1ap8A17 LEU 45 H -0.02 0.50 0.05 -0.55 8.37 8.35 1ap8A17 LEU 45 HA -0.21 0.05 0.99 -0.75 4.35 4.43 1ap8A17 LEU 45 HB2 0.03 -0.08 -0.04 -0.04 1.64 1.51 1ap8A17 LEU 45 HB3 0.03 0.07 0.03 -0.04 1.64 1.73 1ap8A17 LEU 45 HG 0.10 0.00 -0.05 -0.04 1.64 1.65 1ap8A17 LEU 45 HD13 0.14 0.00 -0.16 -0.04 0.93 0.88 1ap8A17 LEU 45 HD23 0.24 -0.04 -0.03 -0.04 0.89 1.01 1ap8A17 TRP 46 H -0.33 0.70 0.32 -0.55 7.97 8.12 1ap8A17 TRP 46 HA -0.53 0.40 1.00 -0.75 4.62 4.73 1ap8A17 TRP 46 HB2 -0.16 0.06 0.28 -0.04 3.23 3.36 1ap8A17 TRP 46 HB3 -0.22 -0.00 -0.08 -0.04 3.23 2.89 1ap8A17 TRP 46 HD1 -0.26 0.02 -0.80 -0.04 7.22 6.15 1ap8A17 TRP 46 HE1 -0.11 0.04 -0.05 -0.04 10.20 10.03 1ap8A17 TRP 46 HE3 0.25 -0.11 0.02 -0.04 7.59 7.71 1ap8A17 TRP 46 HZ2 0.03 -0.03 0.03 -0.04 7.44 7.42 1ap8A17 TRP 46 HZ3 0.52 0.25 0.05 -0.04 7.13 7.90 1ap8A17 TRP 46 HH2 0.20 0.21 0.14 -0.04 7.19 7.69 1ap8A17 TYR 47 H -1.13 0.47 0.29 -0.55 8.29 7.37 1ap8A17 TYR 47 HA -0.03 0.05 1.15 -0.75 4.56 4.98 1ap8A17 TYR 47 HB2 -0.58 0.06 0.01 -0.04 3.06 2.52 1ap8A17 TYR 47 HB3 -0.41 -0.09 0.03 -0.04 2.98 2.47 1ap8A17 TYR 47 HD2 -0.04 -0.05 -0.07 -0.04 7.15 6.95 1ap8A17 TYR 47 HE2 0.00 -0.04 0.03 -0.04 6.85 6.81 1ap8A17 THR 48 H 0.01 0.52 0.31 -0.55 8.28 8.57 1ap8A17 THR 48 HA -0.09 0.17 0.78 -0.75 4.39 4.50 1ap8A17 THR 48 HB 0.22 0.00 0.00 -0.04 4.32 4.50 1ap8A17 THR 48 HG23 -0.51 -0.04 0.04 -0.04 1.22 0.66 1ap8A17 LYS 49 H -0.02 0.13 -0.02 -0.55 8.42 7.96 1ap8A17 LYS 49 HA 0.07 0.26 0.75 -0.75 4.32 4.64 1ap8A17 LYS 49 HB2 -0.00 -0.03 -0.23 -0.04 1.87 1.56 1ap8A17 LYS 49 HB3 0.01 -0.07 0.02 -0.04 1.79 1.70 1ap8A17 LYS 49 HG2 0.03 0.02 -0.09 -0.04 1.46 1.37 1ap8A17 LYS 49 HG3 0.05 0.10 0.07 -0.04 1.46 1.64 1ap8A17 LYS 49 HD2 -0.05 -0.02 -0.18 -0.04 1.69 1.40 1ap8A17 LYS 49 HD3 -0.02 -0.01 -0.09 -0.04 1.68 1.52 1ap8A17 LYS 49 HE2 0.05 0.04 -0.05 -0.04 2.99 2.99 1ap8A17 LYS 49 HE3 0.08 -0.05 -0.05 -0.04 2.99 2.92 1ap8A17 PRO 50 HA 0.06 -0.08 0.44 -0.51 4.44 4.36 1ap8A17 PRO 50 HB2 0.05 0.00 0.11 -0.04 2.28 2.40 1ap8A17 PRO 50 HB3 0.09 -0.00 0.10 -0.04 2.02 2.17 1ap8A17 PRO 50 HG2 0.06 -0.01 0.21 -0.04 2.03 2.25 1ap8A17 PRO 50 HG3 0.09 0.12 0.23 -0.04 2.03 2.42 1ap8A17 PRO 50 HD2 0.09 0.14 0.19 -0.04 3.68 4.06 1ap8A17 PRO 50 HD3 0.13 0.04 0.08 -0.04 3.65 3.87 1ap8A17 ALA 51 H 0.02 -0.00 0.32 -0.55 8.40 8.19 1ap8A17 ALA 51 HA 0.02 -0.00 0.33 -0.75 4.34 3.93 1ap8A17 ALA 51 HB3 0.02 0.07 -0.13 -0.04 1.41 1.32 1ap8A17 VAL 52 H 0.00 0.24 0.21 -0.55 8.24 8.15 1ap8A17 VAL 52 HA -0.01 0.10 0.37 -0.75 4.13 3.84 1ap8A17 VAL 52 HB -0.01 -0.20 0.05 -0.04 2.12 1.92 1ap8A17 VAL 52 HG13 -0.02 0.03 -0.03 -0.04 0.97 0.90 1ap8A17 VAL 52 HG23 -0.02 0.07 0.14 -0.04 0.95 1.09 1ap8A17 ASP 53 H 0.00 -0.26 -0.60 -0.55 8.40 6.99 1ap8A17 ASP 53 HA 0.00 0.18 0.43 -0.75 4.63 4.49 1ap8A17 ASP 53 HB2 -0.01 0.36 -0.13 -0.04 2.71 2.89 1ap8A17 ASP 53 HB3 -0.00 -0.15 0.00 -0.04 2.70 2.51 1ap8A17 LYS 54 H 0.01 0.32 0.06 -0.55 8.42 8.26 1ap8A17 LYS 54 HA 0.02 0.08 0.30 -0.75 4.32 3.96 1ap8A17 LYS 54 HB2 0.01 -0.04 -0.68 -0.04 1.87 1.12 1ap8A17 LYS 54 HB3 0.01 0.07 0.12 -0.04 1.79 1.95 1ap8A17 LYS 54 HG2 0.01 -0.00 0.07 -0.04 1.46 1.50 1ap8A17 LYS 54 HG3 0.01 0.01 -0.03 -0.04 1.46 1.41 1ap8A17 LYS 54 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 1ap8A17 LYS 54 HD3 0.01 0.00 0.05 -0.04 1.68 1.70 1ap8A17 LYS 54 HE2 0.01 -0.00 0.01 -0.04 2.99 2.96 1ap8A17 LYS 54 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 1ap8A17 SER 55 H 0.02 -0.21 -0.78 -0.55 8.46 6.94 1ap8A17 SER 55 HA 0.03 -0.12 0.16 -0.75 4.49 3.81 1ap8A17 SER 55 HB2 0.03 0.03 -0.79 -0.04 3.95 3.18 1ap8A17 SER 55 HB3 0.04 0.09 0.18 -0.04 3.93 4.20 1ap8A17 GLU 56 H 0.01 0.42 -0.36 -0.55 8.60 8.12 1ap8A17 GLU 56 HA 0.01 0.07 0.29 -0.75 4.29 3.90 1ap8A17 GLU 56 HB2 -0.00 -0.05 0.03 -0.04 2.09 2.03 1ap8A17 GLU 56 HB3 -0.01 -0.08 -0.02 -0.04 1.99 1.84 1ap8A17 GLU 56 HG2 0.00 0.01 0.02 -0.04 2.34 2.32 1ap8A17 GLU 56 HG3 -0.00 0.03 0.03 -0.04 2.34 2.35 1ap8A17 SER 57 H 0.00 0.00 -0.37 -0.55 8.46 7.55 1ap8A17 SER 57 HA 0.06 0.17 0.72 -0.75 4.49 4.69 1ap8A17 SER 57 HB2 -0.01 0.01 -0.27 -0.04 3.95 3.64 1ap8A17 SER 57 HB3 -0.01 -0.22 -0.00 -0.04 3.93 3.65 1ap8A17 TRP 58 H 0.22 0.29 0.15 -0.55 7.97 8.08 1ap8A17 TRP 58 HA -0.08 0.04 0.38 -0.75 4.62 4.21 1ap8A17 TRP 58 HB2 -0.12 0.07 0.13 -0.04 3.23 3.28 1ap8A17 TRP 58 HB3 -0.07 -0.01 0.14 -0.04 3.23 3.26 1ap8A17 TRP 58 HD1 -0.06 0.01 -0.13 -0.04 7.22 7.00 1ap8A17 TRP 58 HE1 -0.06 -0.04 -0.08 -0.04 10.20 9.97 1ap8A17 TRP 58 HE3 -0.15 0.00 0.04 -0.04 7.59 7.44 1ap8A17 TRP 58 HZ2 -0.31 -0.07 -0.03 -0.04 7.44 6.99 1ap8A17 TRP 58 HZ3 -0.09 0.05 -0.03 -0.04 7.13 7.02 1ap8A17 TRP 58 HH2 -0.61 0.06 -0.07 -0.04 7.19 6.53 1ap8A17 SER 59 H 0.01 0.04 -0.46 -0.55 8.46 7.51 1ap8A17 SER 59 HA -0.50 0.13 0.49 -0.75 4.49 3.86 1ap8A17 SER 59 HB2 -0.01 -0.08 0.04 -0.04 3.95 3.86 1ap8A17 SER 59 HB3 -0.10 0.07 -0.09 -0.04 3.93 3.77 1ap8A17 ASP 60 H -0.12 0.42 -0.31 -0.55 8.40 7.84 1ap8A17 ASP 60 HA -0.12 0.14 0.54 -0.75 4.63 4.43 1ap8A17 ASP 60 HB2 -0.05 -0.03 0.14 -0.04 2.71 2.73 1ap8A17 ASP 60 HB3 -0.06 -0.02 0.01 -0.04 2.70 2.59 1ap8A17 LEU 61 H -0.25 0.21 -0.31 -0.55 8.37 7.47 1ap8A17 LEU 61 HA -0.11 0.11 0.71 -0.75 4.35 4.30 1ap8A17 LEU 61 HB2 -0.26 -0.02 0.16 -0.04 1.64 1.48 1ap8A17 LEU 61 HB3 -0.08 -0.06 0.04 -0.04 1.64 1.50 1ap8A17 LEU 61 HG -0.08 0.35 -0.08 -0.04 1.64 1.78 1ap8A17 LEU 61 HD13 0.06 -0.03 -0.15 -0.04 0.93 0.78 1ap8A17 LEU 61 HD23 -0.03 -0.05 -0.16 -0.04 0.89 0.60 1ap8A17 LEU 62 H -0.65 0.23 0.12 -0.55 8.37 7.52 1ap8A17 LEU 62 HA -0.39 0.11 0.32 -0.75 4.35 3.63 1ap8A17 LEU 62 HB2 -1.10 0.17 0.22 -0.04 1.64 0.88 1ap8A17 LEU 62 HB3 -0.59 0.00 -0.03 -0.04 1.64 0.99 1ap8A17 LEU 62 HG -1.71 -0.06 -0.03 -0.04 1.64 -0.20 1ap8A17 LEU 62 HD13 -0.40 -0.02 -0.05 -0.04 0.93 0.41 1ap8A17 LEU 62 HD23 -0.15 0.02 -0.48 -0.04 0.89 0.23 1ap8A17 ARG 63 H -0.23 0.64 0.41 -0.55 8.46 8.72 1ap8A17 ARG 63 HA -0.23 0.22 0.89 -0.75 4.34 4.47 1ap8A17 ARG 63 HB2 0.13 0.01 0.26 -0.04 1.90 2.26 1ap8A17 ARG 63 HB3 -0.01 -0.11 0.10 -0.04 1.80 1.74 1ap8A17 ARG 63 HG2 -0.01 -0.04 0.04 -0.04 1.67 1.62 1ap8A17 ARG 63 HG3 -0.07 0.20 -0.02 -0.04 1.67 1.74 1ap8A17 ARG 63 HD2 0.06 0.02 0.04 -0.04 3.22 3.30 1ap8A17 ARG 63 HD3 0.22 -0.09 0.03 -0.04 3.22 3.33 1ap8A17 PRO 64 HA -0.32 0.02 0.53 -0.51 4.44 4.15 1ap8A17 PRO 64 HB2 -0.43 0.01 0.04 -0.04 2.28 1.87 1ap8A17 PRO 64 HB3 -1.36 0.01 0.07 -0.04 2.02 0.70 1ap8A17 PRO 64 HG2 -0.29 -0.01 0.17 -0.04 2.03 1.86 1ap8A17 PRO 64 HG3 -0.48 0.04 0.10 -0.04 2.03 1.65 1ap8A17 PRO 64 HD2 -0.25 0.06 0.27 -0.04 3.68 3.72 1ap8A17 PRO 64 HD3 -0.40 0.43 0.20 -0.04 3.65 3.84 1ap8A17 VAL 65 H 0.15 0.58 0.26 -0.55 8.24 8.68 1ap8A17 VAL 65 HA 0.02 0.17 0.78 -0.75 4.13 4.35 1ap8A17 VAL 65 HB 0.12 -0.17 0.21 -0.04 2.12 2.24 1ap8A17 VAL 65 HG13 -0.04 0.15 -0.39 -0.04 0.97 0.65 1ap8A17 VAL 65 HG23 -0.01 0.03 0.13 -0.04 0.95 1.05 1ap8A17 THR 66 H 0.12 0.13 0.16 -0.55 8.28 8.14 1ap8A17 THR 66 HA 0.25 -0.02 0.36 -0.75 4.39 4.23 1ap8A17 THR 66 HB 0.08 -0.01 0.06 -0.04 4.32 4.42 1ap8A17 THR 66 HG23 0.09 -0.02 -0.10 -0.04 1.22 1.15 1ap8A17 SER 67 H -0.10 0.12 0.06 -0.55 8.46 7.99 1ap8A17 SER 67 HA -0.61 0.17 1.17 -0.75 4.49 4.46 1ap8A17 SER 67 HB2 -0.47 -0.07 0.25 -0.04 3.95 3.63 1ap8A17 SER 67 HB3 -0.26 0.06 0.11 -0.04 3.93 3.80 1ap8A17 PHE 68 H -1.34 0.15 0.04 -0.55 8.34 6.64 1ap8A17 PHE 68 HA -0.41 0.26 0.85 -0.75 4.62 4.57 1ap8A17 PHE 68 HB2 -0.41 -0.10 -0.07 -0.04 3.15 2.54 1ap8A17 PHE 68 HB3 -0.24 -0.10 0.11 -0.04 3.06 2.79 1ap8A17 PHE 68 HD2 -0.23 -0.07 -0.14 -0.04 7.28 6.80 1ap8A17 PHE 68 HE2 -0.10 -0.01 0.00 -0.04 7.38 7.23 1ap8A17 PHE 68 HZ -0.07 0.03 -0.00 -0.04 7.32 7.23 1ap8A17 GLN 69 H 0.04 0.18 0.09 -0.55 8.47 8.23 1ap8A17 GLN 69 HA 0.46 0.21 0.88 -0.75 4.36 5.15 1ap8A17 GLN 69 HB2 0.12 -0.17 0.27 -0.04 2.15 2.33 1ap8A17 GLN 69 HB3 0.08 0.56 0.19 -0.04 2.02 2.82 1ap8A17 GLN 69 HG2 0.03 -0.01 0.09 -0.04 2.40 2.47 1ap8A17 GLN 69 HG3 0.02 0.05 0.04 -0.04 2.39 2.46 1ap8A17 GLN 69 HE21 -0.05 0.29 -0.01 -0.04 6.97 7.16 1ap8A17 GLN 69 HE22 -0.18 0.01 -0.04 -0.04 7.69 7.44 1ap8A17 THR 70 H 0.31 0.10 -0.18 -0.55 8.28 7.95 1ap8A17 THR 70 HA 0.15 0.24 0.78 -0.75 4.39 4.81 1ap8A17 THR 70 HB -0.02 -0.08 0.26 -0.04 4.32 4.44 1ap8A17 THR 70 HG23 -0.17 0.07 -0.25 -0.04 1.22 0.83 1ap8A17 VAL 71 H 0.32 0.10 0.00 -0.55 8.24 8.11 1ap8A17 VAL 71 HA 0.27 0.21 0.81 -0.75 4.13 4.66 1ap8A17 VAL 71 HB 0.10 0.05 -0.05 -0.04 2.12 2.17 1ap8A17 VAL 71 HG13 0.10 -0.00 -0.63 -0.04 0.97 0.39 1ap8A17 VAL 71 HG23 0.35 0.01 -0.15 -0.04 0.95 1.11 1ap8A17 GLU 72 H 0.38 0.05 0.08 -0.55 8.60 8.56 1ap8A17 GLU 72 HA 0.30 0.13 0.31 -0.75 4.29 4.28 1ap8A17 GLU 72 HB2 0.27 -0.10 0.10 -0.04 2.09 2.33 1ap8A17 GLU 72 HB3 0.13 0.09 0.02 -0.04 1.99 2.18 1ap8A17 GLU 72 HG2 0.16 0.04 0.08 -0.04 2.34 2.57 1ap8A17 GLU 72 HG3 0.30 0.01 0.15 -0.04 2.34 2.76 1ap8A17 GLU 73 H 0.18 0.01 -0.36 -0.55 8.60 7.88 1ap8A17 GLU 73 HA 0.09 0.12 0.32 -0.75 4.29 4.07 1ap8A17 GLU 73 HB2 0.18 -0.10 -0.07 -0.04 2.09 2.05 1ap8A17 GLU 73 HB3 0.09 0.08 -0.09 -0.04 1.99 2.02 1ap8A17 GLU 73 HG2 -0.19 -0.04 -0.03 -0.04 2.34 2.03 1ap8A17 GLU 73 HG3 -0.46 0.02 -0.07 -0.04 2.34 1.79 1ap8A17 PHE 74 H 0.51 0.09 -0.23 -0.55 8.34 8.16 1ap8A17 PHE 74 HA 0.27 0.02 0.29 -0.75 4.62 4.45 1ap8A17 PHE 74 HB2 0.37 0.02 0.06 -0.04 3.15 3.56 1ap8A17 PHE 74 HB3 0.08 0.08 -0.01 -0.04 3.06 3.16 1ap8A17 PHE 74 HD2 -0.21 0.02 0.01 -0.04 7.28 7.06 1ap8A17 PHE 74 HE2 -0.31 0.01 -0.08 -0.04 7.38 6.96 1ap8A17 PHE 74 HZ -0.19 -0.01 -0.06 -0.04 7.32 7.02 1ap8A17 TRP 75 H 0.48 0.73 -0.28 -0.55 7.97 8.35 1ap8A17 TRP 75 HA 0.05 -0.04 0.28 -0.75 4.62 4.16 1ap8A17 TRP 75 HB2 0.08 0.21 -0.02 -0.04 3.23 3.46 1ap8A17 TRP 75 HB3 0.06 0.07 -0.04 -0.04 3.23 3.28 1ap8A17 TRP 75 HD1 0.01 -0.10 0.09 -0.04 7.22 7.18 1ap8A17 TRP 75 HE1 -0.02 0.01 -0.04 -0.04 10.20 10.10 1ap8A17 TRP 75 HE3 0.02 -0.07 -0.17 -0.04 7.59 7.33 1ap8A17 TRP 75 HZ2 -0.03 0.01 -0.03 -0.04 7.44 7.35 1ap8A17 TRP 75 HZ3 -0.01 0.03 -0.04 -0.04 7.13 7.07 1ap8A17 TRP 75 HH2 -0.02 0.02 -0.03 -0.04 7.19 7.12 1ap8A17 ALA 76 H 0.33 0.48 -0.61 -0.55 8.40 8.06 1ap8A17 ALA 76 HA 0.11 -0.00 0.43 -0.75 4.34 4.12 1ap8A17 ALA 76 HB3 0.13 -0.01 0.21 -0.04 1.41 1.71 1ap8A17 ILE 77 H 0.27 0.34 0.01 -0.55 8.25 8.32 1ap8A17 ILE 77 HA 0.17 0.02 0.32 -0.75 4.18 3.93 1ap8A17 ILE 77 HB 0.40 0.12 0.07 -0.04 1.89 2.45 1ap8A17 ILE 77 HG12 0.34 -0.02 -0.00 -0.04 1.49 1.77 1ap8A17 ILE 77 HG13 0.23 -0.03 0.07 -0.04 1.21 1.44 1ap8A17 ILE 77 HG23 0.46 -0.02 -0.03 -0.04 0.93 1.30 1ap8A17 ILE 77 HD13 0.27 0.04 -0.04 -0.04 0.88 1.10 1ap8A17 ILE 78 H 0.27 0.29 -0.80 -0.55 8.25 7.46 1ap8A17 ILE 78 HA 0.09 -0.04 0.54 -0.75 4.18 4.02 1ap8A17 ILE 78 HB 0.45 0.17 0.06 -0.04 1.89 2.54 1ap8A17 ILE 78 HG12 0.11 -0.10 -0.13 -0.04 1.49 1.33 1ap8A17 ILE 78 HG13 0.26 0.24 0.03 -0.04 1.21 1.70 1ap8A17 ILE 78 HG23 0.05 -0.03 0.02 -0.04 0.93 0.92 1ap8A17 ILE 78 HD13 -0.28 -0.03 -0.13 -0.04 0.88 0.39 1ap8A17 GLN 79 H 0.19 0.58 0.12 -0.55 8.47 8.81 1ap8A17 GLN 79 HA 0.04 -0.04 0.38 -0.75 4.36 3.99 1ap8A17 GLN 79 HB2 0.07 0.12 0.39 -0.04 2.15 2.69 1ap8A17 GLN 79 HB3 0.02 -0.04 -0.00 -0.04 2.02 1.95 1ap8A17 GLN 79 HG2 -0.07 -0.04 0.03 -0.04 2.40 2.28 1ap8A17 GLN 79 HG3 -0.11 -0.02 0.08 -0.04 2.39 2.29 1ap8A17 GLN 79 HE21 -0.07 -0.04 -0.04 -0.04 6.97 6.78 1ap8A17 GLN 79 HE22 -0.07 -0.01 -0.01 -0.04 7.69 7.57 1ap8A17 ASN 80 H 0.08 0.28 -0.66 -0.55 8.53 7.68 1ap8A17 ASN 80 HA 0.03 0.04 0.38 -0.75 4.76 4.46 1ap8A17 ASN 80 HB2 0.08 0.14 -0.00 -0.04 2.88 3.05 1ap8A17 ASN 80 HB3 0.05 -0.05 0.02 -0.04 2.79 2.77 1ap8A17 ASN 80 HD21 0.01 -0.04 -0.06 -0.04 7.03 6.90 1ap8A17 ASN 80 HD22 0.02 0.01 -0.02 -0.04 7.74 7.70 1ap8A17 ILE 81 H 0.07 0.76 -0.45 -0.55 8.25 8.07 1ap8A17 ILE 81 HA 0.04 -0.15 0.32 -0.75 4.18 3.63 1ap8A17 ILE 81 HB 0.04 -0.05 0.17 -0.04 1.89 2.01 1ap8A17 ILE 81 HG12 0.04 0.24 -0.71 -0.04 1.49 1.02 1ap8A17 ILE 81 HG13 0.03 0.14 -0.48 -0.04 1.21 0.86 1ap8A17 ILE 81 HG23 0.06 -0.01 0.03 -0.04 0.93 0.98 1ap8A17 ILE 81 HD13 0.03 -0.04 -0.03 -0.04 0.88 0.80 1ap8A17 PRO 82 HA 0.03 0.23 0.38 -0.51 4.44 4.57 1ap8A17 PRO 82 HB2 0.09 -0.09 -0.12 -0.04 2.28 2.12 1ap8A17 PRO 82 HB3 0.06 0.16 -0.10 -0.04 2.02 2.10 1ap8A17 PRO 82 HG2 0.13 -0.05 -0.09 -0.04 2.03 1.98 1ap8A17 PRO 82 HG3 0.09 0.07 -0.10 -0.04 2.03 2.05 1ap8A17 PRO 82 HD2 -0.01 -0.10 0.05 -0.04 3.68 3.58 1ap8A17 PRO 82 HD3 0.05 0.06 -0.46 -0.04 3.65 3.25 1ap8A17 GLU 83 H -0.02 0.19 -0.19 -0.55 8.60 8.04 1ap8A17 GLU 83 HA -0.00 0.06 0.47 -0.75 4.29 4.06 1ap8A17 GLU 83 HB2 -0.07 0.04 -0.05 -0.04 2.09 1.97 1ap8A17 GLU 83 HB3 -0.11 -0.06 -0.04 -0.04 1.99 1.75 1ap8A17 GLU 83 HG2 -0.19 0.10 -0.01 -0.04 2.34 2.20 1ap8A17 GLU 83 HG3 -0.41 0.00 -0.07 -0.04 2.34 1.81 1ap8A17 PRO 84 HA 0.08 -0.21 0.30 -0.51 4.44 4.10 1ap8A17 PRO 84 HB2 0.06 0.40 -0.28 -0.04 2.28 2.42 1ap8A17 PRO 84 HB3 0.04 -0.30 -0.09 -0.04 2.02 1.63 1ap8A17 PRO 84 HG2 0.05 0.39 -0.15 -0.04 2.03 2.27 1ap8A17 PRO 84 HG3 0.04 0.04 -0.05 -0.04 2.03 2.02 1ap8A17 PRO 84 HD2 0.02 0.03 -0.72 -0.04 3.68 2.97 1ap8A17 PRO 84 HD3 -0.00 0.07 -0.10 -0.04 3.65 3.58 1ap8A17 HIS 85 H 0.13 0.88 -0.13 -0.55 8.41 8.75 1ap8A17 HIS 85 HA 0.04 -0.02 0.30 -0.75 4.63 4.19 1ap8A17 HIS 85 HB2 0.03 -0.44 -0.55 -0.04 3.26 2.27 1ap8A17 HIS 85 HB3 0.03 0.30 -0.12 -0.04 3.20 3.37 1ap8A17 HIS 85 HD2 0.02 0.02 0.13 -0.04 6.97 7.09 1ap8A17 HIS 85 HE1 0.01 -0.07 0.06 -0.04 7.75 7.71 1ap8A17 GLU 86 H 0.01 0.13 -0.22 -0.55 8.60 7.98 1ap8A17 GLU 86 HA -0.03 0.19 0.81 -0.75 4.29 4.50 1ap8A17 GLU 86 HB2 0.03 -0.23 -0.16 -0.04 2.09 1.69 1ap8A17 GLU 86 HB3 0.02 -0.02 0.14 -0.04 1.99 2.09 1ap8A17 GLU 86 HG2 0.03 0.12 -0.04 -0.04 2.34 2.41 1ap8A17 GLU 86 HG3 0.04 -0.02 -0.12 -0.04 2.34 2.21 1ap8A17 LEU 87 H -0.02 -0.07 0.21 -0.55 8.37 7.95 1ap8A17 LEU 87 HA 0.01 0.26 0.92 -0.75 4.35 4.80 1ap8A17 LEU 87 HB2 0.07 0.03 0.09 -0.04 1.64 1.79 1ap8A17 LEU 87 HB3 0.06 0.06 0.04 -0.04 1.64 1.76 1ap8A17 LEU 87 HG 0.07 0.12 -0.30 -0.04 1.64 1.49 1ap8A17 LEU 87 HD13 0.19 -0.02 -0.11 -0.04 0.93 0.95 1ap8A17 LEU 87 HD23 0.05 -0.01 0.06 -0.04 0.89 0.94 1ap8A17 PRO 88 HA -0.01 0.10 0.40 -0.51 4.44 4.42 1ap8A17 PRO 88 HB2 0.02 0.05 0.17 -0.04 2.28 2.48 1ap8A17 PRO 88 HB3 0.01 0.01 0.08 -0.04 2.02 2.08 1ap8A17 PRO 88 HG2 0.04 0.10 -0.02 -0.04 2.03 2.11 1ap8A17 PRO 88 HG3 0.02 0.02 0.04 -0.04 2.03 2.07 1ap8A17 PRO 88 HD2 0.06 0.08 0.10 -0.04 3.68 3.87 1ap8A17 PRO 88 HD3 0.02 0.15 0.17 -0.04 3.65 3.96 1ap8A17 LEU 89 H 0.01 0.37 -0.78 -0.55 8.37 7.43 1ap8A17 LEU 89 HA 0.06 -0.09 0.19 -0.75 4.35 3.77 1ap8A17 LEU 89 HB2 0.03 0.14 -0.36 -0.04 1.64 1.41 1ap8A17 LEU 89 HB3 0.04 -0.01 -0.13 -0.04 1.64 1.50 1ap8A17 LEU 89 HG -0.03 0.12 0.03 -0.04 1.64 1.73 1ap8A17 LEU 89 HD13 -0.01 0.02 -0.14 -0.04 0.93 0.76 1ap8A17 LEU 89 HD23 0.04 0.03 0.10 -0.04 0.89 1.02 1ap8A17 LYS 90 H 0.06 -0.08 -0.46 -0.55 8.42 7.38 1ap8A17 LYS 90 HA 0.07 0.12 0.56 -0.75 4.32 4.31 1ap8A17 LYS 90 HB2 0.06 0.30 -0.11 -0.04 1.87 2.08 1ap8A17 LYS 90 HB3 0.06 -0.06 0.22 -0.04 1.79 1.96 1ap8A17 LYS 90 HG2 0.04 -0.18 0.09 -0.04 1.46 1.37 1ap8A17 LYS 90 HG3 0.04 0.01 -0.31 -0.04 1.46 1.16 1ap8A17 LYS 90 HD2 0.03 -0.01 0.03 -0.04 1.69 1.70 1ap8A17 LYS 90 HD3 0.02 -0.07 -0.01 -0.04 1.68 1.58 1ap8A17 LYS 90 HE2 0.02 0.02 -0.06 -0.04 2.99 2.93 1ap8A17 LYS 90 HE3 0.04 0.12 -0.01 -0.04 2.99 3.09 1ap8A17 SER 91 H 0.13 -0.31 -0.86 -0.55 8.46 6.87 1ap8A17 SER 91 HA 0.19 0.21 0.53 -0.75 4.49 4.67 1ap8A17 SER 91 HB2 0.40 0.06 0.04 -0.04 3.95 4.41 1ap8A17 SER 91 HB3 0.20 -0.02 -0.07 -0.04 3.93 4.00 1ap8A17 ASP 92 H 0.27 0.31 0.15 -0.55 8.40 8.58 1ap8A17 ASP 92 HA 0.36 0.28 0.98 -0.75 4.63 5.50 1ap8A17 ASP 92 HB2 0.35 -0.02 -0.14 -0.04 2.71 2.86 1ap8A17 ASP 92 HB3 0.68 -0.07 0.11 -0.04 2.70 3.39 1ap8A17 TYR 93 H 0.55 0.37 0.27 -0.55 8.29 8.93 1ap8A17 TYR 93 HA 0.34 0.05 0.93 -0.75 4.56 5.12 1ap8A17 TYR 93 HB2 0.14 -0.08 0.15 -0.04 3.06 3.23 1ap8A17 TYR 93 HB3 0.19 0.01 0.03 -0.04 2.98 3.17 1ap8A17 TYR 93 HD2 0.21 -0.05 -0.07 -0.04 7.15 7.20 1ap8A17 TYR 93 HE2 0.10 0.03 -0.05 -0.04 6.85 6.89 1ap8A17 HIS 94 H 0.27 0.42 0.25 -0.55 8.41 8.81 1ap8A17 HIS 94 HA 0.13 0.08 0.93 -0.75 4.63 5.01 1ap8A17 HIS 94 HB2 0.28 0.24 0.22 -0.04 3.26 3.96 1ap8A17 HIS 94 HB3 0.50 -0.10 0.09 -0.04 3.20 3.64 1ap8A17 HIS 94 HD2 0.70 -0.13 -0.01 -0.04 6.97 7.49 1ap8A17 HIS 94 HE1 0.43 -0.00 -0.09 -0.04 7.75 8.04 1ap8A17 VAL 95 H -0.09 0.34 0.20 -0.55 8.24 8.14 1ap8A17 VAL 95 HA -0.68 0.27 1.22 -0.75 4.13 4.19 1ap8A17 VAL 95 HB -0.09 -0.08 0.14 -0.04 2.12 2.05 1ap8A17 VAL 95 HG13 -0.69 0.00 -0.08 -0.04 0.97 0.17 1ap8A17 VAL 95 HG23 -0.34 -0.00 -0.03 -0.04 0.95 0.53 1ap8A17 PHE 96 H -0.96 0.44 0.34 -0.55 8.34 7.61 1ap8A17 PHE 96 HA -0.07 0.06 0.56 -0.75 4.62 4.41 1ap8A17 PHE 96 HB2 0.07 0.02 0.13 -0.04 3.15 3.33 1ap8A17 PHE 96 HB3 -0.01 -0.01 0.34 -0.04 3.06 3.34 1ap8A17 PHE 96 HD2 -0.14 0.20 -0.40 -0.04 7.28 6.90 1ap8A17 PHE 96 HE2 0.18 0.12 -0.13 -0.04 7.38 7.50 1ap8A17 PHE 96 HZ 0.82 -0.01 -0.06 -0.04 7.32 8.03 1ap8A17 ARG 97 H 0.23 0.21 0.32 -0.55 8.46 8.67 1ap8A17 ARG 97 HA 0.19 0.03 0.18 -0.75 4.34 4.00 1ap8A17 ARG 97 HB2 0.05 0.09 0.38 -0.04 1.90 2.37 1ap8A17 ARG 97 HB3 0.07 -0.30 -0.39 -0.04 1.80 1.14 1ap8A17 ARG 97 HG2 0.11 0.37 -0.28 -0.04 1.67 1.83 1ap8A17 ARG 97 HG3 0.11 0.04 -0.04 -0.04 1.67 1.74 1ap8A17 ARG 97 HD2 0.12 0.01 -0.05 -0.04 3.22 3.26 1ap8A17 ARG 97 HD3 0.00 -0.06 -0.31 -0.04 3.22 2.82 1ap8A17 ASN 98 H 0.16 -0.06 0.27 -0.55 8.53 8.36 1ap8A17 ASN 98 HA 0.10 0.12 0.50 -0.75 4.76 4.73 1ap8A17 ASN 98 HB2 0.07 0.08 0.08 -0.04 2.88 3.07 1ap8A17 ASN 98 HB3 0.09 0.02 0.20 -0.04 2.79 3.05 1ap8A17 ASN 98 HD21 0.05 0.11 0.10 -0.04 7.03 7.25 1ap8A17 ASN 98 HD22 -0.02 -0.06 -0.07 -0.04 7.74 7.55 1ap8A17 ASP 99 H 0.09 -0.23 -0.66 -0.55 8.40 7.05 1ap8A17 ASP 99 HA 0.03 0.23 0.92 -0.75 4.63 5.06 1ap8A17 ASP 99 HB2 0.03 -0.23 0.14 -0.04 2.71 2.60 1ap8A17 ASP 99 HB3 -0.00 -0.02 -0.02 -0.04 2.70 2.61 1ap8A17 VAL 100 H 0.05 -0.10 -0.02 -0.55 8.24 7.61 1ap8A17 VAL 100 HA 0.01 0.26 0.72 -0.75 4.13 4.37 1ap8A17 VAL 100 HB -0.05 0.13 0.08 -0.04 2.12 2.23 1ap8A17 VAL 100 HG13 -0.03 -0.04 -0.08 -0.04 0.97 0.78 1ap8A17 VAL 100 HG23 -0.04 0.00 -0.04 -0.04 0.95 0.83 1ap8A17 ARG 101 H 0.10 -0.05 -0.06 -0.55 8.46 7.90 1ap8A17 ARG 101 HA 0.29 0.07 0.37 -0.75 4.34 4.32 1ap8A17 ARG 101 HB2 0.12 0.02 -0.81 -0.04 1.90 1.18 1ap8A17 ARG 101 HB3 0.17 -0.03 -0.10 -0.04 1.80 1.80 1ap8A17 ARG 101 HG2 0.25 -0.08 0.09 -0.04 1.67 1.88 1ap8A17 ARG 101 HG3 0.14 0.25 0.21 -0.04 1.67 2.23 1ap8A17 ARG 101 HD2 0.09 0.01 -0.00 -0.04 3.22 3.28 1ap8A17 ARG 101 HD3 0.10 -0.04 -0.06 -0.04 3.22 3.18 1ap8A17 PRO 102 HA 0.25 0.16 0.35 -0.51 4.44 4.69 1ap8A17 PRO 102 HB2 0.15 -0.05 0.02 -0.04 2.28 2.36 1ap8A17 PRO 102 HB3 0.12 0.13 0.04 -0.04 2.02 2.27 1ap8A17 PRO 102 HG2 0.06 -0.27 -0.09 -0.04 2.03 1.68 1ap8A17 PRO 102 HG3 0.06 0.18 -0.02 -0.04 2.03 2.20 1ap8A17 PRO 102 HD2 0.09 -0.10 0.05 -0.04 3.68 3.68 1ap8A17 PRO 102 HD3 0.11 0.25 0.02 -0.04 3.65 3.99 1ap8A17 GLU 103 H 0.15 0.03 0.08 -0.55 8.60 8.31 1ap8A17 GLU 103 HA 0.59 0.20 0.25 -0.75 4.29 4.58 1ap8A17 GLU 103 HB2 0.44 0.07 -0.80 -0.04 2.09 1.76 1ap8A17 GLU 103 HB3 0.56 -0.16 0.00 -0.04 1.99 2.35 1ap8A17 GLU 103 HG2 0.82 -0.07 0.08 -0.04 2.34 3.13 1ap8A17 GLU 103 HG3 1.18 0.03 0.21 -0.04 2.34 3.72 1ap8A17 TRP 104 H 0.80 0.34 0.09 -0.55 7.97 8.66 1ap8A17 TRP 104 HA -1.22 0.00 0.27 -0.75 4.62 2.92 1ap8A17 TRP 104 HB2 0.66 0.06 0.05 -0.04 3.23 3.95 1ap8A17 TRP 104 HB3 0.55 0.02 0.12 -0.04 3.23 3.87 1ap8A17 TRP 104 HD1 -0.07 -0.05 -0.49 -0.04 7.22 6.56 1ap8A17 TRP 104 HE1 -0.16 0.06 -0.12 -0.04 10.20 9.94 1ap8A17 TRP 104 HE3 0.30 -0.02 -0.07 -0.04 7.59 7.75 1ap8A17 TRP 104 HZ2 -0.12 0.04 -0.06 -0.04 7.44 7.26 1ap8A17 TRP 104 HZ3 -0.01 0.02 -0.09 -0.04 7.13 7.01 1ap8A17 TRP 104 HH2 -0.10 0.03 -0.07 -0.04 7.19 7.01 1ap8A17 GLU 105 H 0.42 -0.05 -0.93 -0.55 8.60 7.50 1ap8A17 GLU 105 HA 0.04 0.24 0.45 -0.75 4.29 4.25 1ap8A17 GLU 105 HB2 0.39 -0.07 -0.05 -0.04 2.09 2.31 1ap8A17 GLU 105 HB3 0.19 -0.02 -0.13 -0.04 1.99 1.99 1ap8A17 GLU 105 HG2 0.13 -0.00 -0.03 -0.04 2.34 2.40 1ap8A17 GLU 105 HG3 0.10 0.20 0.08 -0.04 2.34 2.68 1ap8A17 ASP 106 H -0.02 0.63 0.02 -0.55 8.40 8.47 1ap8A17 ASP 106 HA -0.08 0.22 0.66 -0.75 4.63 4.67 1ap8A17 ASP 106 HB2 0.05 -0.15 -0.05 -0.04 2.71 2.52 1ap8A17 ASP 106 HB3 -0.00 0.01 0.01 -0.04 2.70 2.68 1ap8A17 GLU 107 H -0.25 1.41 0.30 -0.55 8.60 9.52 1ap8A17 GLU 107 HA -0.19 -0.05 0.28 -0.75 4.29 3.57 1ap8A17 GLU 107 HB2 -1.31 0.02 -0.33 -0.04 2.09 0.44 1ap8A17 GLU 107 HB3 -0.58 0.04 -0.24 -0.04 1.99 1.16 1ap8A17 GLU 107 HG2 -0.09 -0.11 -0.11 -0.04 2.34 1.98 1ap8A17 GLU 107 HG3 -0.17 -0.07 -0.34 -0.04 2.34 1.71 1ap8A17 ALA 108 H -0.52 0.15 -0.50 -0.55 8.40 6.99 1ap8A17 ALA 108 HA -0.27 0.16 0.51 -0.75 4.34 3.99 1ap8A17 ALA 108 HB3 -0.33 0.02 -0.28 -0.04 1.41 0.77 1ap8A17 ASN 109 H -0.19 -0.05 -0.51 -0.55 8.53 7.24 1ap8A17 ASN 109 HA -0.15 0.01 0.30 -0.75 4.76 4.17 1ap8A17 ASN 109 HB2 -0.09 0.03 0.23 -0.04 2.88 3.01 1ap8A17 ASN 109 HB3 -0.07 0.07 0.02 -0.04 2.79 2.77 1ap8A17 ASN 109 HD21 -0.16 -0.39 -0.36 -0.04 7.03 6.07 1ap8A17 ASN 109 HD22 -0.11 0.12 -0.36 -0.04 7.74 7.34 1ap8A17 ALA 110 H -0.14 0.33 -0.48 -0.55 8.40 7.56 1ap8A17 ALA 110 HA -0.08 0.02 0.30 -0.75 4.34 3.83 1ap8A17 ALA 110 HB3 -0.07 0.04 -0.03 -0.04 1.41 1.31 1ap8A17 LYS 111 H -0.16 -0.08 -0.38 -0.55 8.42 7.24 1ap8A17 LYS 111 HA -0.20 0.02 0.30 -0.75 4.32 3.68 1ap8A17 LYS 111 HB2 -0.08 -0.14 0.28 -0.04 1.87 1.90 1ap8A17 LYS 111 HB3 -0.09 0.22 0.38 -0.04 1.79 2.27 1ap8A17 LYS 111 HG2 -0.08 -0.19 -0.36 -0.04 1.46 0.79 1ap8A17 LYS 111 HG3 -0.05 -0.05 -0.09 -0.04 1.46 1.23 1ap8A17 LYS 111 HD2 -0.05 0.04 -0.07 -0.04 1.69 1.57 1ap8A17 LYS 111 HD3 -0.05 -0.16 -0.38 -0.04 1.68 1.05 1ap8A17 LYS 111 HE2 -0.02 -0.16 -0.13 -0.04 2.99 2.64 1ap8A17 LYS 111 HE3 -0.02 -0.06 -0.03 -0.04 2.99 2.84 1ap8A17 GLY 112 H -0.15 0.23 0.08 -0.55 8.43 8.04 1ap8A17 GLY 112 HA2 -0.08 0.08 0.72 -0.51 4.01 4.23 1ap8A17 GLY 112 HA3 -0.13 0.23 0.10 -0.51 4.01 3.70 1ap8A17 GLY 113 H -0.21 0.43 0.34 -0.55 8.43 8.45 1ap8A17 GLY 113 HA2 -0.03 -0.22 0.53 -0.51 4.01 3.78 1ap8A17 GLY 113 HA3 -0.11 0.07 0.36 -0.51 4.01 3.82 1ap8A17 LYS 114 H 0.15 0.91 0.18 -0.55 8.42 9.10 1ap8A17 LYS 114 HA 0.23 0.12 0.94 -0.75 4.32 4.85 1ap8A17 LYS 114 HB2 -0.66 -0.11 -0.07 -0.04 1.87 0.99 1ap8A17 LYS 114 HB3 -0.10 0.14 0.14 -0.04 1.79 1.94 1ap8A17 LYS 114 HG2 0.15 -0.02 -0.03 -0.04 1.46 1.52 1ap8A17 LYS 114 HG3 0.63 0.17 -0.29 -0.04 1.46 1.93 1ap8A17 LYS 114 HD2 0.93 -0.05 -0.09 -0.04 1.69 2.43 1ap8A17 LYS 114 HD3 -0.30 -0.00 -0.03 -0.04 1.68 1.31 1ap8A17 LYS 114 HE2 -0.04 0.03 -0.13 -0.04 2.99 2.81 1ap8A17 LYS 114 HE3 0.31 -0.01 -0.10 -0.04 2.99 3.15 1ap8A17 TRP 115 H 0.54 0.80 0.26 -0.55 7.97 9.03 1ap8A17 TRP 115 HA -0.03 -0.01 0.72 -0.75 4.62 4.55 1ap8A17 TRP 115 HB2 0.12 0.11 0.33 -0.04 3.23 3.75 1ap8A17 TRP 115 HB3 -0.28 0.02 0.09 -0.04 3.23 3.02 1ap8A17 TRP 115 HD1 0.34 -0.01 -0.05 -0.04 7.22 7.45 1ap8A17 TRP 115 HE1 0.32 0.03 -0.37 -0.04 10.20 10.13 1ap8A17 TRP 115 HE3 0.18 -0.01 -0.97 -0.04 7.59 6.75 1ap8A17 TRP 115 HZ2 0.11 -0.02 -0.08 -0.04 7.44 7.40 1ap8A17 TRP 115 HZ3 0.14 -0.00 -0.39 -0.04 7.13 6.83 1ap8A17 TRP 115 HH2 0.07 0.07 -0.11 -0.04 7.19 7.17 1ap8A17 SER 116 H -0.66 0.45 0.40 -0.55 8.46 8.10 1ap8A17 SER 116 HA -0.57 0.33 0.85 -0.75 4.49 4.34 1ap8A17 SER 116 HB2 -0.19 -0.00 -0.33 -0.04 3.95 3.39 1ap8A17 SER 116 HB3 -0.28 -0.06 -0.09 -0.04 3.93 3.46 1ap8A17 PHE 117 H -0.54 0.57 0.29 -0.55 8.34 8.10 1ap8A17 PHE 117 HA -0.15 0.04 1.00 -0.75 4.62 4.75 1ap8A17 PHE 117 HB2 -0.36 -0.05 0.13 -0.04 3.15 2.83 1ap8A17 PHE 117 HB3 -0.08 0.12 0.06 -0.04 3.06 3.11 1ap8A17 PHE 117 HD2 -0.28 -0.07 0.07 -0.04 7.28 6.96 1ap8A17 PHE 117 HE2 0.08 -0.06 -0.34 -0.04 7.38 7.01 1ap8A17 PHE 117 HZ 0.43 -0.06 -0.18 -0.04 7.32 7.47 1ap8A17 GLN 118 H -0.06 0.12 -0.02 -0.55 8.47 7.95 1ap8A17 GLN 118 HA -0.25 0.14 0.59 -0.75 4.36 4.09 1ap8A17 GLN 118 HB2 -0.13 -0.05 0.03 -0.04 2.15 1.96 1ap8A17 GLN 118 HB3 -0.18 0.03 -0.05 -0.04 2.02 1.78 1ap8A17 GLN 118 HG2 -0.13 0.05 -0.11 -0.04 2.40 2.17 1ap8A17 GLN 118 HG3 -0.15 0.03 -0.11 -0.04 2.39 2.11 1ap8A17 GLN 118 HE21 -0.08 0.03 -0.07 -0.04 6.97 6.80 1ap8A17 GLN 118 HE22 -0.09 -0.01 -0.07 -0.04 7.69 7.48 1ap8A17 LEU 119 H -0.35 0.82 0.35 -0.55 8.37 8.65 1ap8A17 LEU 119 HA -0.73 0.12 0.86 -0.75 4.35 3.85 1ap8A17 LEU 119 HB2 -0.41 0.14 0.06 -0.04 1.64 1.39 1ap8A17 LEU 119 HB3 -0.21 -0.07 -0.02 -0.04 1.64 1.30 1ap8A17 LEU 119 HG -0.35 0.05 -0.26 -0.04 1.64 1.05 1ap8A17 LEU 119 HD13 -0.15 -0.02 -0.09 -0.04 0.93 0.63 1ap8A17 LEU 119 HD23 0.01 0.03 -0.08 -0.04 0.89 0.80 1ap8A17 ARG 120 H -0.23 0.17 -0.01 -0.55 8.46 7.85 1ap8A17 ARG 120 HA -0.09 0.18 0.80 -0.75 4.34 4.48 1ap8A17 ARG 120 HB2 -0.09 -0.02 0.15 -0.04 1.90 1.90 1ap8A17 ARG 120 HB3 -0.06 0.06 0.18 -0.04 1.80 1.94 1ap8A17 ARG 120 HG2 -0.10 0.14 -0.08 -0.04 1.67 1.59 1ap8A17 ARG 120 HG3 -0.18 -0.17 -0.76 -0.04 1.67 0.52 1ap8A17 ARG 120 HD2 -0.10 -0.01 -0.11 -0.04 3.22 2.96 1ap8A17 ARG 120 HD3 -0.06 -0.00 -0.01 -0.04 3.22 3.11 1ap8A17 GLY 121 H -0.08 0.22 -0.04 -0.55 8.43 7.98 1ap8A17 GLY 121 HA2 -0.05 0.06 0.36 -0.51 4.01 3.87 1ap8A17 GLY 121 HA3 -0.04 0.08 0.44 -0.51 4.01 3.99 1ap8A17 LYS 122 H -0.06 0.11 0.14 -0.55 8.42 8.06 1ap8A17 LYS 122 HA -0.08 0.05 0.33 -0.75 4.32 3.86 1ap8A17 LYS 122 HB2 -0.03 0.03 -0.65 -0.04 1.87 1.18 1ap8A17 LYS 122 HB3 -0.03 -0.13 0.18 -0.04 1.79 1.76 1ap8A17 LYS 122 HG2 -0.03 0.02 0.08 -0.04 1.46 1.49 1ap8A17 LYS 122 HG3 -0.01 0.10 -0.00 -0.04 1.46 1.50 1ap8A17 LYS 122 HD2 -0.00 0.07 0.03 -0.04 1.69 1.74 1ap8A17 LYS 122 HD3 -0.00 -0.05 0.07 -0.04 1.68 1.66 1ap8A17 LYS 122 HE2 -0.03 -0.26 0.02 -0.04 2.99 2.68 1ap8A17 LYS 122 HE3 -0.05 0.13 0.05 -0.04 2.99 3.07 1ap8A17 GLY 123 H -0.08 0.00 0.09 -0.55 8.43 7.90 1ap8A17 GLY 123 HA2 -0.02 -0.17 0.35 -0.51 4.01 3.66 1ap8A17 GLY 123 HA3 -0.46 0.28 0.91 -0.51 4.01 4.22 1ap8A17 ALA 124 H 0.03 -0.33 0.18 -0.55 8.40 7.74 1ap8A17 ALA 124 HA 0.10 0.37 0.60 -0.75 4.34 4.66 1ap8A17 ALA 124 HB3 0.01 0.00 -0.05 -0.04 1.41 1.33 1ap8A17 ASP 125 H 0.04 -0.15 0.26 -0.55 8.40 8.00 1ap8A17 ASP 125 HA 0.04 0.18 0.58 -0.75 4.63 4.68 1ap8A17 ASP 125 HB2 0.03 -0.01 -0.33 -0.04 2.71 2.36 1ap8A17 ASP 125 HB3 0.03 -0.01 0.12 -0.04 2.70 2.80 1ap8A17 ILE 126 H 0.05 -0.07 0.25 -0.55 8.25 7.93 1ap8A17 ILE 126 HA 0.05 0.26 0.67 -0.75 4.18 4.41 1ap8A17 ILE 126 HB 0.10 -0.04 0.12 -0.04 1.89 2.04 1ap8A17 ILE 126 HG12 0.04 0.27 0.05 -0.04 1.49 1.81 1ap8A17 ILE 126 HG13 0.03 -0.11 0.02 -0.04 1.21 1.11 1ap8A17 ILE 126 HG23 0.10 0.07 0.06 -0.04 0.93 1.13 1ap8A17 ILE 126 HD13 0.02 -0.03 0.17 -0.04 0.88 0.99 1ap8A17 ASP 127 H 0.06 0.04 -0.04 -0.55 8.40 7.91 1ap8A17 ASP 127 HA -0.16 0.11 0.30 -0.75 4.63 4.13 1ap8A17 ASP 127 HB2 0.02 -0.06 -0.34 -0.04 2.71 2.30 1ap8A17 ASP 127 HB3 -0.07 0.03 -0.19 -0.04 2.70 2.43 1ap8A17 GLU 128 H 0.01 0.08 -0.81 -0.55 8.60 7.34 1ap8A17 GLU 128 HA -0.05 0.11 0.50 -0.75 4.29 4.10 1ap8A17 GLU 128 HB2 0.02 0.12 0.04 -0.04 2.09 2.23 1ap8A17 GLU 128 HB3 0.01 0.06 -0.04 -0.04 1.99 1.98 1ap8A17 GLU 128 HG2 0.02 -0.13 -0.12 -0.04 2.34 2.07 1ap8A17 GLU 128 HG3 0.04 0.11 0.02 -0.04 2.34 2.47 1ap8A17 LEU 129 H 0.01 0.21 -0.15 -0.55 8.37 7.89 1ap8A17 LEU 129 HA -0.07 0.09 0.44 -0.75 4.35 4.06 1ap8A17 LEU 129 HB2 0.04 0.10 0.23 -0.04 1.64 1.97 1ap8A17 LEU 129 HB3 0.00 0.03 0.03 -0.04 1.64 1.66 1ap8A17 LEU 129 HG -0.01 0.01 0.05 -0.04 1.64 1.64 1ap8A17 LEU 129 HD13 -0.01 0.01 -0.06 -0.04 0.93 0.83 1ap8A17 LEU 129 HD23 0.02 0.09 0.10 -0.04 0.89 1.06 1ap8A17 TRP 130 H 0.13 0.48 -0.11 -0.55 7.97 7.92 1ap8A17 TRP 130 HA -0.07 0.07 0.29 -0.75 4.62 4.16 1ap8A17 TRP 130 HB2 -0.13 0.06 -0.03 -0.04 3.23 3.09 1ap8A17 TRP 130 HB3 -0.33 0.05 0.05 -0.04 3.23 2.95 1ap8A17 TRP 130 HD1 -0.72 0.06 -0.13 -0.04 7.22 6.39 1ap8A17 TRP 130 HE1 -0.40 0.00 -0.11 -0.04 10.20 9.65 1ap8A17 TRP 130 HE3 0.01 0.11 -0.02 -0.04 7.59 7.64 1ap8A17 TRP 130 HZ2 0.09 0.12 -0.08 -0.04 7.44 7.53 1ap8A17 TRP 130 HZ3 -0.60 -0.01 -0.13 -0.04 7.13 6.35 1ap8A17 TRP 130 HH2 0.18 -0.07 -0.24 -0.04 7.19 7.02 1ap8A17 LEU 131 H -0.15 0.23 -0.70 -0.55 8.37 7.20 1ap8A17 LEU 131 HA -0.72 -0.02 0.38 -0.75 4.35 3.23 1ap8A17 LEU 131 HB2 -0.22 0.18 0.17 -0.04 1.64 1.73 1ap8A17 LEU 131 HB3 -0.39 -0.01 -0.04 -0.04 1.64 1.15 1ap8A17 LEU 131 HG -0.18 -0.07 -0.01 -0.04 1.64 1.33 1ap8A17 LEU 131 HD13 -0.11 -0.04 -0.03 -0.04 0.93 0.71 1ap8A17 LEU 131 HD23 -0.33 -0.03 -0.06 -0.04 0.89 0.42 1ap8A17 ARG 132 H -0.31 0.57 -0.09 -0.55 8.46 8.08 1ap8A17 ARG 132 HA -0.46 -0.03 0.26 -0.75 4.34 3.36 1ap8A17 ARG 132 HB2 -0.22 0.17 0.14 -0.04 1.90 1.94 1ap8A17 ARG 132 HB3 -0.25 -0.00 -0.01 -0.04 1.80 1.49 1ap8A17 ARG 132 HG2 -0.38 -0.01 0.02 -0.04 1.67 1.26 1ap8A17 ARG 132 HG3 -0.39 -0.06 0.07 -0.04 1.67 1.26 1ap8A17 ARG 132 HD2 -0.13 0.06 -0.09 -0.04 3.22 3.02 1ap8A17 ARG 132 HD3 -0.13 -0.02 0.01 -0.04 3.22 3.03 1ap8A17 THR 133 H -0.36 0.21 -1.15 -0.55 8.28 6.44 1ap8A17 THR 133 HA -0.23 0.06 0.46 -0.75 4.39 3.93 1ap8A17 THR 133 HB -0.15 0.10 0.04 -0.04 4.32 4.27 1ap8A17 THR 133 HG23 -0.50 -0.03 -0.01 -0.04 1.22 0.64 1ap8A17 LEU 134 H -0.65 0.46 0.07 -0.55 8.37 7.71 1ap8A17 LEU 134 HA -0.41 0.02 0.53 -0.75 4.35 3.74 1ap8A17 LEU 134 HB2 -0.74 -0.00 0.26 -0.04 1.64 1.11 1ap8A17 LEU 134 HB3 -0.48 -0.05 0.01 -0.04 1.64 1.08 1ap8A17 LEU 134 HG -2.13 0.28 0.01 -0.04 1.64 -0.25 1ap8A17 LEU 134 HD13 -0.27 -0.02 -0.06 -0.04 0.93 0.53 1ap8A17 LEU 134 HD23 -1.13 -0.03 -0.11 -0.04 0.89 -0.42 1ap8A17 LEU 135 H -0.70 0.42 0.05 -0.55 8.37 7.59 1ap8A17 LEU 135 HA -0.52 -0.00 0.28 -0.75 4.35 3.36 1ap8A17 LEU 135 HB2 -0.59 -0.02 -0.02 -0.04 1.64 0.98 1ap8A17 LEU 135 HB3 -1.24 -0.03 -0.01 -0.04 1.64 0.32 1ap8A17 LEU 135 HG -0.50 -0.03 -0.13 -0.04 1.64 0.94 1ap8A17 LEU 135 HD13 -0.35 0.01 -0.39 -0.04 0.93 0.15 1ap8A17 LEU 135 HD23 -0.65 -0.02 -0.31 -0.04 0.89 -0.14 1ap8A17 ALA 136 H -0.36 0.24 -0.85 -0.55 8.40 6.88 1ap8A17 ALA 136 HA -0.20 0.03 0.33 -0.75 4.34 3.75 1ap8A17 ALA 136 HB3 -0.22 0.02 0.01 -0.04 1.41 1.18 1ap8A17 VAL 137 H -0.19 0.42 -0.31 -0.55 8.24 7.60 1ap8A17 VAL 137 HA -0.06 -0.16 0.35 -0.75 4.13 3.51 1ap8A17 VAL 137 HB -0.11 0.29 0.35 -0.04 2.12 2.61 1ap8A17 VAL 137 HG13 -0.10 -0.04 -0.21 -0.04 0.97 0.58 1ap8A17 VAL 137 HG23 0.12 -0.06 0.01 -0.04 0.95 0.98 1ap8A17 ILE 138 H -0.20 0.39 -0.21 -0.55 8.25 7.68 1ap8A17 ILE 138 HA -0.10 0.13 0.29 -0.75 4.18 3.74 1ap8A17 ILE 138 HB -0.35 -0.01 -0.05 -0.04 1.89 1.43 1ap8A17 ILE 138 HG12 -0.30 0.22 0.05 -0.04 1.49 1.42 1ap8A17 ILE 138 HG13 -0.25 0.05 -0.29 -0.04 1.21 0.68 1ap8A17 ILE 138 HG23 -0.26 0.01 -0.08 -0.04 0.93 0.55 1ap8A17 ILE 138 HD13 -1.07 -0.04 -0.07 -0.04 0.88 -0.34 1ap8A17 GLY 139 H -0.15 0.35 -0.35 -0.55 8.43 7.74 1ap8A17 GLY 139 HA2 0.01 -0.11 0.26 -0.51 4.01 3.66 1ap8A17 GLY 139 HA3 -0.05 -0.00 0.20 -0.51 4.01 3.65 1ap8A17 GLU 140 H -0.07 0.23 -1.01 -0.55 8.60 7.21 1ap8A17 GLU 140 HA -0.02 -0.02 0.33 -0.75 4.29 3.82 1ap8A17 GLU 140 HB2 0.00 0.08 -0.55 -0.04 2.09 1.58 1ap8A17 GLU 140 HB3 0.01 0.04 0.40 -0.04 1.99 2.40 1ap8A17 GLU 140 HG2 0.02 -0.09 0.11 -0.04 2.34 2.35 1ap8A17 GLU 140 HG3 0.01 -0.08 0.13 -0.04 2.34 2.36 1ap8A17 THR 141 H -0.08 0.24 0.03 -0.55 8.28 7.92 1ap8A17 THR 141 HA -0.09 0.18 0.62 -0.75 4.39 4.35 1ap8A17 THR 141 HB -0.17 0.12 -0.33 -0.04 4.32 3.90 1ap8A17 THR 141 HG23 -0.15 0.04 -0.16 -0.04 1.22 0.91 1ap8A17 ILE 142 H -0.06 0.00 0.05 -0.55 8.25 7.69 1ap8A17 ILE 142 HA -0.10 0.22 0.59 -0.75 4.18 4.14 1ap8A17 ILE 142 HB -0.09 0.02 -0.25 -0.04 1.89 1.53 1ap8A17 ILE 142 HG12 -0.13 -0.09 -0.09 -0.04 1.49 1.14 1ap8A17 ILE 142 HG13 -0.13 0.09 0.03 -0.04 1.21 1.16 1ap8A17 ILE 142 HG23 -0.02 -0.05 -0.18 -0.04 0.93 0.64 1ap8A17 ILE 142 HD13 -0.14 -0.01 -0.02 -0.04 0.88 0.67 1ap8A17 ASP 143 H -0.02 -0.02 -0.13 -0.55 8.40 7.67 1ap8A17 ASP 143 HA 0.01 -0.06 0.29 -0.75 4.63 4.11 1ap8A17 ASP 143 HB2 0.01 0.03 -0.51 -0.04 2.71 2.20 1ap8A17 ASP 143 HB3 0.01 0.08 0.09 -0.04 2.70 2.83 1ap8A17 GLU 144 H 0.01 -0.14 -0.00 -0.55 8.60 7.93 1ap8A17 GLU 144 HA -0.00 0.18 0.52 -0.75 4.29 4.23 1ap8A17 GLU 144 HB2 -0.04 -0.05 -0.59 -0.04 2.09 1.36 1ap8A17 GLU 144 HB3 -0.01 -0.10 -0.12 -0.04 1.99 1.72 1ap8A17 GLU 144 HG2 -0.03 -0.05 0.13 -0.04 2.34 2.35 1ap8A17 GLU 144 HG3 -0.06 0.35 0.11 -0.04 2.34 2.69 1ap8A17 ASP 145 H 0.03 -0.11 0.05 -0.55 8.40 7.83 1ap8A17 ASP 145 HA 0.04 0.11 0.35 -0.75 4.63 4.39 1ap8A17 ASP 145 HB2 0.08 -0.00 -0.74 -0.04 2.71 2.01 1ap8A17 ASP 145 HB3 0.11 0.03 -0.07 -0.04 2.70 2.72 1ap8A17 ASP 146 H 0.10 0.12 0.04 -0.55 8.40 8.12 1ap8A17 ASP 146 HA 0.05 0.03 0.30 -0.75 4.63 4.26 1ap8A17 ASP 146 HB2 0.06 -0.09 0.07 -0.04 2.71 2.70 1ap8A17 ASP 146 HB3 0.03 0.08 -0.15 -0.04 2.70 2.62 1ap8A17 SER 147 H 0.02 -0.08 -0.21 -0.55 8.46 7.65 1ap8A17 SER 147 HA 0.01 -0.01 0.33 -0.75 4.49 4.07 1ap8A17 SER 147 HB2 0.02 0.27 -0.63 -0.04 3.95 3.57 1ap8A17 SER 147 HB3 0.02 -0.04 0.27 -0.04 3.93 4.14 1ap8A17 GLN 148 H 0.01 0.39 0.53 -0.55 8.47 8.85 1ap8A17 GLN 148 HA 0.01 0.22 0.83 -0.75 4.36 4.67 1ap8A17 GLN 148 HB2 0.01 -0.07 0.20 -0.04 2.15 2.25 1ap8A17 GLN 148 HB3 0.00 0.01 0.07 -0.04 2.02 2.07 1ap8A17 GLN 148 HG2 0.01 0.01 0.06 -0.04 2.40 2.45 1ap8A17 GLN 148 HG3 0.02 0.08 0.12 -0.04 2.39 2.56 1ap8A17 GLN 148 HE21 0.02 0.04 -0.34 -0.04 6.97 6.64 1ap8A17 GLN 148 HE22 0.02 -0.02 -0.04 -0.04 7.69 7.61 1ap8A17 ILE 149 H -0.00 0.18 0.17 -0.55 8.25 8.05 1ap8A17 ILE 149 HA -0.03 -0.19 0.40 -0.75 4.18 3.61 1ap8A17 ILE 149 HB -0.01 -0.02 -0.59 -0.04 1.89 1.23 1ap8A17 ILE 149 HG12 -0.01 0.01 -0.07 -0.04 1.49 1.37 1ap8A17 ILE 149 HG13 -0.04 0.04 0.12 -0.04 1.21 1.29 1ap8A17 ILE 149 HG23 -0.02 0.07 -0.19 -0.04 0.93 0.75 1ap8A17 ILE 149 HD13 -0.01 0.01 0.04 -0.04 0.88 0.87 1ap8A17 ASN 150 H 0.00 0.32 0.39 -0.55 8.53 8.70 1ap8A17 ASN 150 HA 0.03 0.28 0.85 -0.75 4.76 5.15 1ap8A17 ASN 150 HB2 -0.02 0.05 -0.23 -0.04 2.88 2.65 1ap8A17 ASN 150 HB3 -0.00 -0.13 -0.66 -0.04 2.79 1.96 1ap8A17 ASN 150 HD21 0.18 0.06 -0.34 -0.04 7.03 6.88 1ap8A17 ASN 150 HD22 -0.01 -0.11 -0.31 -0.04 7.74 7.27 1ap8A17 GLY 151 H 0.10 0.81 0.38 -0.55 8.43 9.18 1ap8A17 GLY 151 HA2 0.11 0.10 0.55 -0.51 4.01 4.26 1ap8A17 GLY 151 HA3 0.30 -0.02 0.41 -0.51 4.01 4.19 1ap8A17 VAL 152 H 0.16 0.57 0.37 -0.55 8.24 8.79 1ap8A17 VAL 152 HA -0.15 -0.03 1.11 -0.75 4.13 4.30 1ap8A17 VAL 152 HB -0.11 0.03 0.10 -0.04 2.12 2.10 1ap8A17 VAL 152 HG13 -0.20 0.03 -0.13 -0.04 0.97 0.63 1ap8A17 VAL 152 HG23 -0.06 0.02 0.05 -0.04 0.95 0.92 1ap8A17 VAL 153 H -0.10 0.64 0.47 -0.55 8.24 8.70 1ap8A17 VAL 153 HA -0.25 0.12 0.81 -0.75 4.13 4.06 1ap8A17 VAL 153 HB -0.88 -0.01 0.04 -0.04 2.12 1.23 1ap8A17 VAL 153 HG13 -0.64 0.09 0.02 -0.04 0.97 0.40 1ap8A17 VAL 153 HG23 -1.61 -0.00 -0.15 -0.04 0.95 -0.85 1ap8A17 LEU 154 H -0.09 0.77 0.39 -0.55 8.37 8.88 1ap8A17 LEU 154 HA 0.34 0.05 0.99 -0.75 4.35 4.98 1ap8A17 LEU 154 HB2 0.26 0.05 -0.07 -0.04 1.64 1.84 1ap8A17 LEU 154 HB3 0.20 -0.06 0.04 -0.04 1.64 1.78 1ap8A17 LEU 154 HG 0.31 0.05 -0.01 -0.04 1.64 1.94 1ap8A17 LEU 154 HD13 -0.18 -0.01 -0.07 -0.04 0.93 0.63 1ap8A17 LEU 154 HD23 0.20 -0.02 -0.36 -0.04 0.89 0.66 1ap8A17 SER 155 H 0.33 0.65 0.37 -0.55 8.46 9.27 1ap8A17 SER 155 HA 0.27 0.09 0.49 -0.75 4.49 4.58 1ap8A17 SER 155 HB2 0.12 -0.04 0.05 -0.04 3.95 4.04 1ap8A17 SER 155 HB3 0.19 0.15 0.18 -0.04 3.93 4.41 1ap8A17 ILE 156 H 0.20 0.11 0.08 -0.55 8.25 8.09 1ap8A17 ILE 156 HA 0.06 0.01 0.95 -0.75 4.18 4.44 1ap8A17 ILE 156 HB 0.13 -0.17 0.04 -0.04 1.89 1.85 1ap8A17 ILE 156 HG12 0.20 0.00 0.01 -0.04 1.49 1.65 1ap8A17 ILE 156 HG13 0.17 -0.04 -0.02 -0.04 1.21 1.27 1ap8A17 ILE 156 HG23 0.08 0.01 0.14 -0.04 0.93 1.11 1ap8A17 ILE 156 HD13 0.11 -0.01 0.18 -0.04 0.88 1.12 1ap8A17 ARG 157 H 0.03 0.17 0.06 -0.55 8.46 8.17 1ap8A17 ARG 157 HA 0.04 0.10 0.81 -0.75 4.34 4.53 1ap8A17 ARG 157 HB2 -0.00 0.23 -0.11 -0.04 1.90 1.97 1ap8A17 ARG 157 HB3 -0.00 0.08 -0.01 -0.04 1.80 1.82 1ap8A17 ARG 157 HG2 0.02 -0.09 0.14 -0.04 1.67 1.70 1ap8A17 ARG 157 HG3 0.04 0.16 0.09 -0.04 1.67 1.91 1ap8A17 ARG 157 HD2 -0.01 0.04 -0.04 -0.04 3.22 3.17 1ap8A17 ARG 157 HD3 0.01 -0.03 -0.02 -0.04 3.22 3.13 1ap8A17 LYS 158 H 0.02 0.19 0.12 -0.55 8.42 8.19 1ap8A17 LYS 158 HA 0.02 -0.00 0.39 -0.75 4.32 3.98 1ap8A17 LYS 158 HB2 0.01 -0.01 0.19 -0.04 1.87 2.02 1ap8A17 LYS 158 HB3 0.01 0.07 0.07 -0.04 1.79 1.90 1ap8A17 LYS 158 HG2 0.01 -0.00 0.04 -0.04 1.46 1.47 1ap8A17 LYS 158 HG3 0.01 0.02 0.03 -0.04 1.46 1.48 1ap8A17 LYS 158 HD2 0.01 0.01 0.00 -0.04 1.69 1.67 1ap8A17 LYS 158 HD3 0.01 0.01 -0.02 -0.04 1.68 1.64 1ap8A17 LYS 158 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 1ap8A17 LYS 158 HE3 0.01 0.00 0.01 -0.04 2.99 2.97 1ap8A17 GLY 159 H 0.04 0.10 0.27 -0.55 8.43 8.29 1ap8A17 GLY 159 HA2 0.04 -0.01 0.38 -0.51 4.01 3.91 1ap8A17 GLY 159 HA3 0.01 0.03 0.38 -0.51 4.01 3.93 1ap8A17 GLY 160 H 0.00 0.15 -0.36 -0.55 8.43 7.68 1ap8A17 GLY 160 HA2 -0.08 0.31 0.62 -0.51 4.01 4.35 1ap8A17 GLY 160 HA3 -0.06 0.04 0.34 -0.51 4.01 3.83 1ap8A17 ASN 161 H -0.09 0.18 0.24 -0.55 8.53 8.31 1ap8A17 ASN 161 HA -0.05 -0.03 0.93 -0.75 4.76 4.85 1ap8A17 ASN 161 HB2 0.02 -0.01 0.14 -0.04 2.88 2.98 1ap8A17 ASN 161 HB3 0.04 -0.06 0.21 -0.04 2.79 2.94 1ap8A17 ASN 161 HD21 -0.13 -0.04 -0.14 -0.04 7.03 6.69 1ap8A17 ASN 161 HD22 -0.09 0.02 -0.06 -0.04 7.74 7.56 1ap8A17 LYS 162 H -0.19 0.59 0.41 -0.55 8.42 8.68 1ap8A17 LYS 162 HA -0.78 0.28 0.81 -0.75 4.32 3.88 1ap8A17 LYS 162 HB2 -0.23 0.00 -0.21 -0.04 1.87 1.38 1ap8A17 LYS 162 HB3 -0.13 0.04 -0.07 -0.04 1.79 1.59 1ap8A17 LYS 162 HG2 -0.23 -0.15 0.04 -0.04 1.46 1.08 1ap8A17 LYS 162 HG3 -0.20 -0.14 -0.78 -0.04 1.46 0.30 1ap8A17 LYS 162 HD2 -0.03 0.03 -0.25 -0.04 1.69 1.40 1ap8A17 LYS 162 HD3 -0.07 -0.02 -0.33 -0.04 1.68 1.22 1ap8A17 LYS 162 HE2 -0.18 -0.06 -0.29 -0.04 2.99 2.43 1ap8A17 LYS 162 HE3 -0.10 0.04 -0.21 -0.04 2.99 2.68 1ap8A17 PHE 163 H -0.37 0.29 0.31 -0.55 8.34 8.03 1ap8A17 PHE 163 HA -0.02 0.04 1.05 -0.75 4.62 4.93 1ap8A17 PHE 163 HB2 -1.10 -0.03 0.02 -0.04 3.15 2.00 1ap8A17 PHE 163 HB3 -0.34 0.11 0.15 -0.04 3.06 2.94 1ap8A17 PHE 163 HD2 -1.00 0.03 -0.14 -0.04 7.28 6.14 1ap8A17 PHE 163 HE2 -0.25 0.01 -0.13 -0.04 7.38 6.97 1ap8A17 PHE 163 HZ -0.15 -0.04 -0.14 -0.04 7.32 6.94 1ap8A17 ALA 164 H 0.25 0.71 0.07 -0.55 8.40 8.89 1ap8A17 ALA 164 HA -0.07 0.31 0.90 -0.75 4.34 4.73 1ap8A17 ALA 164 HB3 0.03 -0.01 -0.08 -0.04 1.41 1.31 1ap8A17 LEU 165 H 0.22 0.17 -0.04 -0.55 8.37 8.17 1ap8A17 LEU 165 HA 0.10 0.10 0.88 -0.75 4.35 4.68 1ap8A17 LEU 165 HB2 0.68 -0.03 0.06 -0.04 1.64 2.31 1ap8A17 LEU 165 HB3 0.18 -0.03 -0.01 -0.04 1.64 1.75 1ap8A17 LEU 165 HG 0.16 0.03 -0.08 -0.04 1.64 1.70 1ap8A17 LEU 165 HD13 -0.50 -0.00 -0.14 -0.04 0.93 0.25 1ap8A17 LEU 165 HD23 -0.29 0.02 -0.05 -0.04 0.89 0.53 1ap8A17 TRP 166 H 0.06 0.53 0.44 -0.55 7.97 8.45 1ap8A17 TRP 166 HA -0.15 0.23 1.03 -0.75 4.62 4.98 1ap8A17 TRP 166 HB2 -0.06 0.02 -0.20 -0.04 3.23 2.95 1ap8A17 TRP 166 HB3 -0.14 -0.02 -0.17 -0.04 3.23 2.86 1ap8A17 TRP 166 HD1 0.02 0.12 -0.70 -0.04 7.22 6.62 1ap8A17 TRP 166 HE1 0.12 0.11 -0.19 -0.04 10.20 10.20 1ap8A17 TRP 166 HE3 -0.83 -0.01 -0.28 -0.04 7.59 6.42 1ap8A17 TRP 166 HZ2 0.54 0.08 -0.08 -0.04 7.44 7.94 1ap8A17 TRP 166 HZ3 -0.37 0.01 -0.17 -0.04 7.13 6.56 1ap8A17 TRP 166 HH2 0.77 -0.07 0.01 -0.04 7.19 7.86 1ap8A17 THR 167 H -0.19 0.43 0.25 -0.55 8.28 8.22 1ap8A17 THR 167 HA -0.07 -0.07 0.92 -0.75 4.39 4.41 1ap8A17 THR 167 HB -0.18 0.05 -0.07 -0.04 4.32 4.07 1ap8A17 THR 167 HG23 -0.35 0.01 -0.22 -0.04 1.22 0.62 1ap8A17 LYS 168 H -0.04 -0.03 -0.20 -0.55 8.42 7.59 1ap8A17 LYS 168 HA -0.06 0.07 0.22 -0.75 4.32 3.79 1ap8A17 LYS 168 HB2 -0.02 0.09 -0.11 -0.04 1.87 1.78 1ap8A17 LYS 168 HB3 -0.01 0.19 -0.44 -0.04 1.79 1.49 1ap8A17 LYS 168 HG2 -0.01 0.34 -0.19 -0.04 1.46 1.56 1ap8A17 LYS 168 HG3 -0.03 -0.40 -0.06 -0.04 1.46 0.92 1ap8A17 LYS 168 HD2 -0.02 -0.30 -0.12 -0.04 1.69 1.21 1ap8A17 LYS 168 HD3 -0.03 0.10 -0.43 -0.04 1.68 1.28 1ap8A17 LYS 168 HE2 -0.00 0.13 -0.04 -0.04 2.99 3.03 1ap8A17 LYS 168 HE3 -0.00 -0.05 0.00 -0.04 2.99 2.90 1ap8A17 SER 169 H -0.07 -0.07 -0.45 -0.55 8.46 7.32 1ap8A17 SER 169 HA -0.06 0.10 0.37 -0.75 4.49 4.15 1ap8A17 SER 169 HB2 -0.05 0.68 0.47 -0.04 3.95 5.01 1ap8A17 SER 169 HB3 -0.03 -0.14 -0.36 -0.04 3.93 3.35 1ap8A17 GLU 170 H -0.02 0.23 0.05 -0.55 8.60 8.32 1ap8A17 GLU 170 HA 0.00 0.05 0.35 -0.75 4.29 3.94 1ap8A17 GLU 170 HB2 -0.01 -0.24 -0.36 -0.04 2.09 1.44 1ap8A17 GLU 170 HB3 0.01 0.09 0.15 -0.04 1.99 2.20 1ap8A17 GLU 170 HG2 0.01 0.02 0.16 -0.04 2.34 2.49 1ap8A17 GLU 170 HG3 0.00 -0.08 0.15 -0.04 2.34 2.37 1ap8A17 ASP 171 H -0.00 -0.06 -0.82 -0.55 8.40 6.97 1ap8A17 ASP 171 HA 0.02 -0.03 0.37 -0.75 4.63 4.23 1ap8A17 ASP 171 HB2 0.02 0.01 -0.70 -0.04 2.71 2.00 1ap8A17 ASP 171 HB3 0.04 -0.05 0.21 -0.04 2.70 2.85 1ap8A17 LYS 172 H 0.06 0.17 0.13 -0.55 8.42 8.22 1ap8A17 LYS 172 HA 0.15 0.07 0.40 -0.75 4.32 4.18 1ap8A17 LYS 172 HB2 0.10 0.03 0.12 -0.04 1.87 2.08 1ap8A17 LYS 172 HB3 0.25 -0.01 0.04 -0.04 1.79 2.02 1ap8A17 LYS 172 HG2 0.21 0.06 0.01 -0.04 1.46 1.69 1ap8A17 LYS 172 HG3 0.10 -0.01 -0.04 -0.04 1.46 1.47 1ap8A17 LYS 172 HD2 0.04 -0.11 0.03 -0.04 1.69 1.61 1ap8A17 LYS 172 HD3 0.07 0.02 0.08 -0.04 1.68 1.80 1ap8A17 LYS 172 HE2 0.08 0.02 0.03 -0.04 2.99 3.08 1ap8A17 LYS 172 HE3 0.05 0.07 -0.03 -0.04 2.99 3.04 1ap8A17 GLU 173 H 0.07 0.06 -0.30 -0.55 8.60 7.88 1ap8A17 GLU 173 HA 0.05 0.04 0.35 -0.75 4.29 3.98 1ap8A17 GLU 173 HB2 0.04 0.00 0.11 -0.04 2.09 2.20 1ap8A17 GLU 173 HB3 0.04 0.06 -0.01 -0.04 1.99 2.03 1ap8A17 GLU 173 HG2 0.03 -0.06 0.04 -0.04 2.34 2.31 1ap8A17 GLU 173 HG3 0.02 0.04 0.03 -0.04 2.34 2.39 1ap8A17 PRO 174 HA 0.09 0.07 0.36 -0.51 4.44 4.45 1ap8A17 PRO 174 HB2 0.08 -0.04 -0.01 -0.04 2.28 2.26 1ap8A17 PRO 174 HB3 0.06 0.00 0.12 -0.04 2.02 2.16 1ap8A17 PRO 174 HG2 0.06 0.31 0.13 -0.04 2.03 2.49 1ap8A17 PRO 174 HG3 0.04 0.05 0.22 -0.04 2.03 2.31 1ap8A17 PRO 174 HD2 0.06 -0.11 -0.32 -0.04 3.68 3.27 1ap8A17 PRO 174 HD3 0.05 0.05 0.11 -0.04 3.65 3.81 1ap8A17 LEU 175 H 0.18 0.26 -0.89 -0.55 8.37 7.37 1ap8A17 LEU 175 HA 0.31 0.01 0.48 -0.75 4.35 4.40 1ap8A17 LEU 175 HB2 0.50 0.16 0.27 -0.04 1.64 2.53 1ap8A17 LEU 175 HB3 0.35 -0.10 -0.01 -0.04 1.64 1.85 1ap8A17 LEU 175 HG 0.07 0.49 0.00 -0.04 1.64 2.16 1ap8A17 LEU 175 HD13 -0.26 -0.05 -0.19 -0.04 0.93 0.39 1ap8A17 LEU 175 HD23 -0.06 -0.05 -0.16 -0.04 0.89 0.57 1ap8A17 LEU 176 H 0.33 0.79 0.13 -0.55 8.37 9.08 1ap8A17 LEU 176 HA -0.10 -0.07 0.29 -0.75 4.35 3.72 1ap8A17 LEU 176 HB2 0.01 0.21 0.14 -0.04 1.64 1.96 1ap8A17 LEU 176 HB3 -0.16 -0.01 0.00 -0.04 1.64 1.43 1ap8A17 LEU 176 HG -0.78 -0.05 -0.01 -0.04 1.64 0.76 1ap8A17 LEU 176 HD13 0.14 0.04 -0.01 -0.04 0.93 1.06 1ap8A17 LEU 176 HD23 -0.13 0.01 -0.06 -0.04 0.89 0.67 1ap8A17 ARG 177 H 0.21 0.18 -1.14 -0.55 8.46 7.16 1ap8A17 ARG 177 HA 0.11 0.04 0.44 -0.75 4.34 4.19 1ap8A17 ARG 177 HB2 0.14 0.08 0.05 -0.04 1.90 2.13 1ap8A17 ARG 177 HB3 0.11 -0.00 -0.03 -0.04 1.80 1.84 1ap8A17 ARG 177 HG2 0.06 -0.03 0.01 -0.04 1.67 1.67 1ap8A17 ARG 177 HG3 0.07 0.04 -0.07 -0.04 1.67 1.67 1ap8A17 ARG 177 HD2 0.07 -0.01 -0.01 -0.04 3.22 3.23 1ap8A17 ARG 177 HD3 0.05 -0.00 -0.02 -0.04 3.22 3.20 1ap8A17 ILE 178 H 0.36 0.47 -0.05 -0.55 8.25 8.49 1ap8A17 ILE 178 HA 0.32 0.05 0.53 -0.75 4.18 4.32 1ap8A17 ILE 178 HB 0.68 -0.07 0.04 -0.04 1.89 2.50 1ap8A17 ILE 178 HG12 0.72 0.22 0.21 -0.04 1.49 2.59 1ap8A17 ILE 178 HG13 0.73 -0.01 -0.29 -0.04 1.21 1.61 1ap8A17 ILE 178 HG23 0.27 -0.05 0.12 -0.04 0.93 1.22 1ap8A17 ILE 178 HD13 0.17 -0.02 -0.07 -0.04 0.88 0.92 1ap8A17 GLY 179 H 0.72 0.59 -0.02 -0.55 8.43 9.17 1ap8A17 GLY 179 HA2 0.82 -0.02 0.24 -0.51 4.01 4.55 1ap8A17 GLY 179 HA3 0.60 0.01 0.18 -0.51 4.01 4.30 1ap8A17 GLY 180 H 0.34 0.33 -0.59 -0.55 8.43 7.96 1ap8A17 GLY 180 HA2 0.19 0.01 0.35 -0.51 4.01 4.05 1ap8A17 GLY 180 HA3 0.15 0.10 0.26 -0.51 4.01 4.02 1ap8A17 LYS 181 H 0.16 0.46 -0.05 -0.55 8.42 8.43 1ap8A17 LYS 181 HA 0.03 -0.00 0.40 -0.75 4.32 3.99 1ap8A17 LYS 181 HB2 0.00 0.00 0.24 -0.04 1.87 2.08 1ap8A17 LYS 181 HB3 -0.09 -0.02 0.05 -0.04 1.79 1.68 1ap8A17 LYS 181 HG2 0.00 -0.04 0.07 -0.04 1.46 1.46 1ap8A17 LYS 181 HG3 0.06 -0.01 0.17 -0.04 1.46 1.64 1ap8A17 LYS 181 HD2 0.07 0.05 0.00 -0.04 1.69 1.77 1ap8A17 LYS 181 HD3 -0.02 -0.04 0.02 -0.04 1.68 1.60 1ap8A17 LYS 181 HE2 0.04 -0.06 0.05 -0.04 2.99 2.98 1ap8A17 LYS 181 HE3 0.07 -0.04 0.00 -0.04 2.99 2.98 1ap8A17 PHE 182 H 0.25 0.71 -0.02 -0.55 8.34 8.72 1ap8A17 PHE 182 HA 0.11 -0.04 0.28 -0.75 4.62 4.21 1ap8A17 PHE 182 HB2 0.30 0.25 -0.02 -0.04 3.15 3.63 1ap8A17 PHE 182 HB3 0.20 -0.06 -0.12 -0.04 3.06 3.04 1ap8A17 PHE 182 HD2 0.17 -0.01 -0.13 -0.04 7.28 7.26 1ap8A17 PHE 182 HE2 -0.22 -0.05 -0.15 -0.04 7.38 6.91 1ap8A17 PHE 182 HZ -0.16 0.06 -0.08 -0.04 7.32 7.10 1ap8A17 LYS 183 H 0.21 0.41 -0.88 -0.55 8.42 7.60 1ap8A17 LYS 183 HA -0.04 -0.04 0.41 -0.75 4.32 3.89 1ap8A17 LYS 183 HB2 0.01 -0.04 0.14 -0.04 1.87 1.93 1ap8A17 LYS 183 HB3 0.12 0.36 0.31 -0.04 1.79 2.54 1ap8A17 LYS 183 HG2 0.01 0.05 0.05 -0.04 1.46 1.53 1ap8A17 LYS 183 HG3 -0.08 -0.21 -0.33 -0.04 1.46 0.80 1ap8A17 LYS 183 HD2 -0.13 -0.02 0.00 -0.04 1.69 1.51 1ap8A17 LYS 183 HD3 0.02 0.01 0.04 -0.04 1.68 1.71 1ap8A17 LYS 183 HE2 -0.01 0.03 -0.03 -0.04 2.99 2.94 1ap8A17 LYS 183 HE3 -0.08 -0.10 -0.13 -0.04 2.99 2.64 1ap8A17 GLN 184 H 0.04 0.55 0.09 -0.55 8.47 8.60 1ap8A17 GLN 184 HA 0.00 -0.15 0.41 -0.75 4.36 3.86 1ap8A17 GLN 184 HB2 0.01 0.22 0.29 -0.04 2.15 2.62 1ap8A17 GLN 184 HB3 -0.01 0.00 -0.00 -0.04 2.02 1.97 1ap8A17 GLN 184 HG2 -0.00 0.01 0.04 -0.04 2.40 2.40 1ap8A17 GLN 184 HG3 -0.00 -0.12 0.10 -0.04 2.39 2.33 1ap8A17 GLN 184 HE21 0.01 0.01 -0.01 -0.04 6.97 6.93 1ap8A17 GLN 184 HE22 -0.00 -0.00 0.01 -0.04 7.69 7.65 1ap8A17 VAL 185 H 0.04 0.41 -0.30 -0.55 8.24 7.84 1ap8A17 VAL 185 HA 0.02 0.01 0.31 -0.75 4.13 3.72 1ap8A17 VAL 185 HB 0.19 0.32 0.09 -0.04 2.12 2.68 1ap8A17 VAL 185 HG13 0.11 -0.02 -0.24 -0.04 0.97 0.78 1ap8A17 VAL 185 HG23 -0.08 -0.00 -0.05 -0.04 0.95 0.78 1ap8A17 LEU 186 H 0.08 0.44 -0.48 -0.55 8.37 7.86 1ap8A17 LEU 186 HA 0.12 -0.06 0.40 -0.75 4.35 4.06 1ap8A17 LEU 186 HB2 0.06 0.08 0.06 -0.04 1.64 1.80 1ap8A17 LEU 186 HB3 0.09 -0.09 0.05 -0.04 1.64 1.65 1ap8A17 LEU 186 HG 0.02 0.34 0.23 -0.04 1.64 2.19 1ap8A17 LEU 186 HD13 -0.30 -0.03 -0.05 -0.04 0.93 0.51 1ap8A17 LEU 186 HD23 0.19 -0.08 -0.14 -0.04 0.89 0.82 1ap8A17 LYS 187 H 0.04 0.80 -0.56 -0.55 8.42 8.15 1ap8A17 LYS 187 HA 0.02 0.01 0.36 -0.75 4.32 3.96 1ap8A17 LYS 187 HB2 0.04 0.06 -0.71 -0.04 1.87 1.22 1ap8A17 LYS 187 HB3 0.03 -0.07 0.29 -0.04 1.79 2.00 1ap8A17 LYS 187 HG2 0.01 -0.00 0.08 -0.04 1.46 1.51 1ap8A17 LYS 187 HG3 0.02 0.02 -0.02 -0.04 1.46 1.44 1ap8A17 LYS 187 HD2 0.01 -0.02 0.06 -0.04 1.69 1.70 1ap8A17 LYS 187 HD3 0.01 -0.02 0.04 -0.04 1.68 1.67 1ap8A17 LYS 187 HE2 0.01 0.01 0.01 -0.04 2.99 2.97 1ap8A17 LYS 187 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95 1ap8A17 LEU 188 H 0.01 0.30 -0.15 -0.55 8.37 7.98 1ap8A17 LEU 188 HA 0.06 0.23 0.60 -0.75 4.35 4.49 1ap8A17 LEU 188 HB2 0.03 -0.02 0.04 -0.04 1.64 1.65 1ap8A17 LEU 188 HB3 0.16 0.08 -0.13 -0.04 1.64 1.72 1ap8A17 LEU 188 HG -0.11 -0.01 -0.26 -0.04 1.64 1.22 1ap8A17 LEU 188 HD13 -0.35 -0.01 -0.16 -0.04 0.93 0.37 1ap8A17 LEU 188 HD23 -0.28 0.03 0.03 -0.04 0.89 0.64 1ap8A17 THR 189 H -0.01 0.14 -0.23 -0.55 8.28 7.63 1ap8A17 THR 189 HA -0.03 0.03 0.32 -0.75 4.39 3.95 1ap8A17 THR 189 HB -0.00 0.07 -0.10 -0.04 4.32 4.25 1ap8A17 THR 189 HG23 -0.01 0.01 0.05 -0.04 1.22 1.23 1ap8A17 ASP 190 H 0.00 0.06 -0.92 -0.55 8.40 7.00 1ap8A17 ASP 190 HA 0.00 0.15 0.65 -0.75 4.63 4.67 1ap8A17 ASP 190 HB2 0.01 0.02 0.16 -0.04 2.71 2.85 1ap8A17 ASP 190 HB3 0.00 -0.04 -0.03 -0.04 2.70 2.60 1ap8A17 ASP 191 H -0.01 0.26 -0.37 -0.55 8.40 7.73 1ap8A17 ASP 191 HA 0.04 0.14 0.74 -0.75 4.63 4.79 1ap8A17 ASP 191 HB2 0.09 -0.04 -0.29 -0.04 2.71 2.43 1ap8A17 ASP 191 HB3 0.19 -0.08 0.03 -0.04 2.70 2.79 1ap8A17 GLY 192 H -0.07 0.23 0.09 -0.55 8.43 8.14 1ap8A17 GLY 192 HA2 -0.08 -0.05 0.35 -0.51 4.01 3.73 1ap8A17 GLY 192 HA3 -0.01 0.10 0.49 -0.51 4.01 4.07 1ap8A17 HIS 193 H -0.41 0.16 0.11 -0.55 8.41 7.72 1ap8A17 HIS 193 HA -0.02 0.06 0.73 -0.75 4.63 4.65 1ap8A17 HIS 193 HB2 -0.05 0.08 0.07 -0.04 3.26 3.32 1ap8A17 HIS 193 HB3 -0.03 0.09 -0.38 -0.04 3.20 2.85 1ap8A17 HIS 193 HD2 -0.03 -0.02 -0.11 -0.04 6.97 6.77 1ap8A17 HIS 193 HE1 -0.08 -0.09 -0.20 -0.04 7.75 7.35 1ap8A17 LEU 194 H 0.05 0.65 0.25 -0.55 8.37 8.77 1ap8A17 LEU 194 HA -0.01 -0.02 0.57 -0.75 4.35 4.14 1ap8A17 LEU 194 HB2 -0.02 0.05 -0.68 -0.04 1.64 0.95 1ap8A17 LEU 194 HB3 -0.17 -0.10 -0.15 -0.04 1.64 1.18 1ap8A17 LEU 194 HG -0.10 -0.05 0.12 -0.04 1.64 1.58 1ap8A17 LEU 194 HD13 0.16 -0.03 0.17 -0.04 0.93 1.18 1ap8A17 LEU 194 HD23 0.14 0.02 -0.16 -0.04 0.89 0.85 1ap8A17 GLU 195 H -0.67 0.49 0.38 -0.55 8.60 8.25 1ap8A17 GLU 195 HA -0.18 0.15 0.71 -0.75 4.29 4.22 1ap8A17 GLU 195 HB2 -0.05 0.08 0.18 -0.04 2.09 2.26 1ap8A17 GLU 195 HB3 -0.20 -0.10 -0.32 -0.04 1.99 1.33 1ap8A17 GLU 195 HG2 -0.27 -0.10 -0.03 -0.04 2.34 1.90 1ap8A17 GLU 195 HG3 -0.00 0.04 -0.30 -0.04 2.34 2.04 1ap8A17 PHE 196 H 0.14 0.48 0.30 -0.55 8.34 8.71 1ap8A17 PHE 196 HA -0.29 0.07 0.98 -0.75 4.62 4.64 1ap8A17 PHE 196 HB2 -0.56 -0.13 0.13 -0.04 3.15 2.54 1ap8A17 PHE 196 HB3 -2.44 0.02 -0.03 -0.04 3.06 0.56 1ap8A17 PHE 196 HD2 -1.76 -0.01 -0.08 -0.04 7.28 5.39 1ap8A17 PHE 196 HE2 -0.27 -0.03 -0.19 -0.04 7.38 6.85 1ap8A17 PHE 196 HZ -0.13 0.07 -0.20 -0.04 7.32 7.03 1ap8A17 PHE 197 H 0.71 0.54 0.07 -0.55 8.34 9.12 1ap8A17 PHE 197 HA 0.08 0.09 0.85 -0.75 4.62 4.88 1ap8A17 PHE 197 HB2 0.03 0.15 0.04 -0.04 3.15 3.33 1ap8A17 PHE 197 HB3 -0.06 -0.08 0.08 -0.04 3.06 2.95 1ap8A17 PHE 197 HD2 -0.08 -0.08 -0.39 -0.04 7.28 6.69 1ap8A17 PHE 197 HE2 -0.06 0.04 -0.04 -0.04 7.38 7.28 1ap8A17 PHE 197 HZ -0.07 0.04 -0.04 -0.04 7.32 7.21 1ap8A17 PRO 198 HA 0.11 -0.10 0.66 -0.51 4.44 4.60 1ap8A17 PRO 198 HB2 -0.16 -0.03 0.10 -0.04 2.28 2.16 1ap8A17 PRO 198 HB3 0.13 0.06 0.14 -0.04 2.02 2.31 1ap8A17 PRO 198 HG2 -0.17 0.01 0.16 -0.04 2.03 2.00 1ap8A17 PRO 198 HG3 -0.01 0.19 0.13 -0.04 2.03 2.30 1ap8A17 PRO 198 HD2 -0.22 -0.04 0.15 -0.04 3.68 3.52 1ap8A17 PRO 198 HD3 0.15 0.07 -0.36 -0.04 3.65 3.46 1ap8A17 HIS 199 H 0.15 0.34 0.03 -0.55 8.41 8.39 1ap8A17 HIS 199 HA -0.16 -0.02 0.14 -0.75 4.63 3.83 1ap8A17 HIS 199 HB2 -0.12 0.02 -0.16 -0.04 3.26 2.97 1ap8A17 HIS 199 HB3 -0.14 0.06 -0.87 -0.04 3.20 2.21 1ap8A17 HIS 199 HD2 -0.07 0.01 -0.24 -0.04 6.97 6.64 1ap8A17 HIS 199 HE1 -0.04 0.02 -0.02 -0.04 7.75 7.67 1ap8A17 SER 200 H -0.94 -0.01 -0.83 -0.55 8.46 6.14 1ap8A17 SER 200 HA -0.38 0.01 0.23 -0.75 4.49 3.60 1ap8A17 SER 200 HB2 -0.30 -0.02 0.07 -0.04 3.95 3.67 1ap8A17 SER 200 HB3 -0.40 -0.09 0.02 -0.04 3.93 3.43 1ap8A17 SER 201 H -0.17 0.43 -0.72 -0.55 8.46 7.46 1ap8A17 SER 201 HA -0.07 0.30 0.61 -0.75 4.49 4.58 1ap8A17 SER 201 HB2 -0.05 0.02 -0.01 -0.04 3.95 3.87 1ap8A17 SER 201 HB3 0.25 -0.03 0.00 -0.04 3.93 4.12 1ap8A17 ALA 202 H -0.08 0.09 0.00 -0.55 8.40 7.87 1ap8A17 ALA 202 HA -0.22 0.04 0.31 -0.75 4.34 3.72 1ap8A17 ALA 202 HB3 -0.47 -0.01 0.06 -0.04 1.41 0.94 1ap8A17 ASN 203 H -0.12 0.39 -0.70 -0.55 8.53 7.55 1ap8A17 ASN 203 HA -0.05 0.07 0.39 -0.75 4.76 4.40 1ap8A17 ASN 203 HB2 -0.00 -0.08 0.04 -0.04 2.88 2.80 1ap8A17 ASN 203 HB3 0.02 -0.11 -0.03 -0.04 2.79 2.63 1ap8A17 ASN 203 HD21 -0.04 -0.20 -0.52 -0.04 7.03 6.23 1ap8A17 ASN 203 HD22 -0.13 0.16 0.02 -0.04 7.74 7.75 1ap8A17 GLY 204 H -0.19 0.79 -0.56 -0.55 8.43 7.92 1ap8A17 GLY 204 HA2 -0.14 -0.06 0.31 -0.51 4.01 3.62 1ap8A17 GLY 204 HA3 -0.09 0.08 0.83 -0.51 4.01 4.31 1ap8A17 ARG 205 H -0.15 0.05 -0.15 -0.55 8.46 7.66 1ap8A17 ARG 205 HA -0.14 0.01 0.43 -0.75 4.34 3.89 1ap8A17 ARG 205 HB2 -0.09 -0.04 0.11 -0.04 1.90 1.84 1ap8A17 ARG 205 HB3 -0.11 0.23 0.12 -0.04 1.80 2.00 1ap8A17 ARG 205 HG2 -0.04 -0.19 0.14 -0.04 1.67 1.54 1ap8A17 ARG 205 HG3 -0.05 0.01 0.07 -0.04 1.67 1.65 1ap8A17 ARG 205 HD2 -0.05 0.03 0.05 -0.04 3.22 3.20 1ap8A17 ARG 205 HD3 -0.04 -0.03 0.05 -0.04 3.22 3.16 1ap8A17 HIS 206 H -0.01 0.04 0.08 -0.55 8.41 7.97 1ap8A17 HIS 206 HA -0.05 0.08 0.51 -0.75 4.63 4.41 1ap8A17 HIS 206 HB2 -0.01 -0.04 -0.10 -0.04 3.26 3.08 1ap8A17 HIS 206 HB3 -0.00 -0.04 0.15 -0.04 3.20 3.26 1ap8A17 HIS 206 HD2 0.01 -0.07 -0.09 -0.04 6.97 6.78 1ap8A17 HIS 206 HE1 0.00 -0.13 -0.17 -0.04 7.75 7.40 1ap8A17 PRO 207 HA -0.01 0.09 0.50 -0.51 4.44 4.51 1ap8A17 PRO 207 HB2 -0.05 0.06 -0.00 -0.04 2.28 2.24 1ap8A17 PRO 207 HB3 -0.03 -0.00 0.10 -0.04 2.02 2.05 1ap8A17 PRO 207 HG2 -0.09 0.05 0.08 -0.04 2.03 2.03 1ap8A17 PRO 207 HG3 -0.06 0.04 0.08 -0.04 2.03 2.04 1ap8A17 PRO 207 HD2 -0.06 0.30 -0.12 -0.04 3.68 3.76 1ap8A17 PRO 207 HD3 -0.05 -0.11 0.16 -0.04 3.65 3.61 1ap8A17 GLN 208 H -0.10 0.17 -0.13 -0.55 8.47 7.87 1ap8A17 GLN 208 HA -0.14 0.10 0.35 -0.75 4.36 3.92 1ap8A17 GLN 208 HB2 -0.07 0.23 -0.15 -0.04 2.15 2.12 1ap8A17 GLN 208 HB3 -0.09 -0.08 -0.14 -0.04 2.02 1.67 1ap8A17 GLN 208 HG2 -0.15 -0.01 -0.35 -0.04 2.40 1.86 1ap8A17 GLN 208 HG3 -0.08 -0.01 -0.07 -0.04 2.39 2.20 1ap8A17 GLN 208 HE21 -0.06 0.00 -0.07 -0.04 6.97 6.79 1ap8A17 GLN 208 HE22 -0.06 -0.05 -0.06 -0.04 7.69 7.48 1ap8A17 PRO 209 HA -0.58 0.03 0.47 -0.51 4.44 3.85 1ap8A17 PRO 209 HB2 -1.29 0.34 0.44 -0.04 2.28 1.73 1ap8A17 PRO 209 HB3 -3.71 -0.01 0.14 -0.04 2.02 -1.60 1ap8A17 PRO 209 HG2 -0.37 -0.05 0.07 -0.04 2.03 1.64 1ap8A17 PRO 209 HG3 -0.68 0.08 0.05 -0.04 2.03 1.44 1ap8A17 PRO 209 HD2 -0.22 0.14 0.07 -0.04 3.68 3.63 1ap8A17 PRO 209 HD3 -0.33 0.16 0.01 -0.04 3.65 3.46 1ap8A17 SER 210 H -0.28 0.18 0.15 -0.55 8.46 7.97 1ap8A17 SER 210 HA -0.10 0.13 0.59 -0.75 4.49 4.37 1ap8A17 SER 210 HB2 0.01 0.11 -0.34 -0.04 3.95 3.69 1ap8A17 SER 210 HB3 -0.18 -0.07 -0.03 -0.04 3.93 3.61 1ap8A17 ILE 211 H 0.10 0.26 0.38 -0.55 8.25 8.44 1ap8A17 ILE 211 HA -0.00 0.23 0.71 -0.75 4.18 4.36 1ap8A17 ILE 211 HB 0.21 -0.04 -0.10 -0.04 1.89 1.92 1ap8A17 ILE 211 HG12 -0.34 0.19 -0.67 -0.04 1.49 0.63 1ap8A17 ILE 211 HG13 -0.51 -0.13 -0.13 -0.04 1.21 0.40 1ap8A17 ILE 211 HG23 -0.11 0.03 0.03 -0.04 0.93 0.84 1ap8A17 ILE 211 HD13 -1.54 0.01 -0.10 -0.04 0.88 -0.79 1ap8A17 THR 212 H 0.08 0.19 0.03 -0.55 8.28 8.03 1ap8A17 THR 212 HA 0.05 0.22 0.91 -0.75 4.39 4.82 1ap8A17 THR 212 HB 0.04 0.09 0.13 -0.04 4.32 4.53 1ap8A17 THR 212 HG23 0.13 -0.03 -0.04 -0.04 1.22 1.24 1ap8A17 LEU 213 H 0.04 0.31 0.01 -0.55 8.37 8.19 1ap8A17 LEU 213 HA 0.04 0.15 0.32 -0.75 4.35 4.11 1ap8A17 LEU 213 HB2 0.03 -0.04 -0.21 -0.04 1.64 1.38 1ap8A17 LEU 213 HB3 0.02 0.05 -0.33 -0.04 1.64 1.33 1ap8A17 LEU 213 HG 0.08 0.04 -0.16 -0.04 1.64 1.56 1ap8A17 LEU 213 HD13 0.28 -0.01 -0.21 -0.04 0.93 0.95 1ap8A17 LEU 213 HD23 0.04 0.00 -0.12 -0.04 0.89 0.77