============================================================================= 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 -17.919 17.371 -16.227 -99.200 -91.000 HIS 32 0.900 -5.820 6.338 -37.878 -99.200 -91.000 PHE 33 1.000 0.378 1.312 -35.899 -99.200 -91.000 HIS 37 0.900 8.420 8.638 -29.379 -99.200 -91.000 TRP 43 1.040 4.008 2.694 -19.985 -99.200 -91.000 TRP6 43 1.020 6.267 2.054 -20.475 -99.200 -91.000 TRP 46 1.040 8.804 1.302 -11.182 -99.200 -91.000 TRP6 46 1.020 6.688 1.261 -10.068 -99.200 -91.000 TYR 47 0.840 15.578 -0.924 -14.123 -99.200 -91.000 TRP 58 1.040 10.492 -6.109 -3.631 -99.200 -91.000 TRP6 58 1.020 11.187 -7.248 -5.620 -99.200 -91.000 PHE 68 1.000 9.688 8.764 -19.472 -99.200 -91.000 PHE 74 1.000 7.996 -2.391 -21.659 -99.200 -91.000 TRP 75 1.040 12.924 -2.065 -29.101 -99.200 -91.000 TRP6 75 1.020 11.695 -1.642 -31.114 -99.200 -91.000 HIS 85 0.900 20.374 -18.536 -19.597 -99.200 -91.000 TYR 93 0.840 15.365 -6.468 -16.278 -99.200 -91.000 HIS 94 0.900 9.771 -6.260 -11.222 -99.200 -91.000 PHE 96 1.000 4.464 -3.058 -12.229 -99.200 -91.000 TRP 104 1.040 5.315 -9.425 -4.707 -99.200 -91.000 TRP6 104 1.020 6.065 -11.647 -5.159 -99.200 -91.000 TRP 115 1.040 -1.912 -15.595 -16.460 -99.200 -91.000 TRP6 115 1.020 -3.380 -16.276 -14.689 -99.200 -91.000 PHE 117 1.000 3.933 -16.172 -18.685 -99.200 -91.000 TRP 130 1.040 8.077 -10.788 -20.876 -99.200 -91.000 TRP6 130 1.020 6.468 -11.386 -19.204 -99.200 -91.000 PHE 163 1.000 10.211 -14.592 -19.084 -99.200 -91.000 TRP 166 1.040 1.491 -8.993 -11.837 -99.200 -91.000 TRP6 166 1.020 2.860 -7.392 -10.701 -99.200 -91.000 PHE 182 1.000 2.513 -13.261 -23.314 -99.200 -91.000 HIS 193 0.900 5.201 -27.879 -19.795 -99.200 -91.000 PHE 196 1.000 -2.228 -20.807 -15.860 -99.200 -91.000 PHE 197 1.000 1.456 -19.031 -7.911 -99.200 -91.000 HIS 199 0.900 -6.632 -11.197 -5.898 -99.200 -91.000 HIS 206 0.900 -3.931 -20.839 3.335 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ap8A18 MET 1 HA 0.00 -0.11 0.20 -0.75 4.52 3.85 1ap8A18 MET 1 HB2 0.00 0.03 0.02 -0.04 2.15 2.16 1ap8A18 MET 1 HB3 0.00 -0.03 -0.10 -0.04 2.03 1.86 1ap8A18 MET 1 HG2 0.00 -0.05 0.04 -0.04 2.63 2.58 1ap8A18 MET 1 HG3 0.00 0.01 0.04 -0.04 2.56 2.57 1ap8A18 MET 1 HE3 0.00 0.00 0.01 -0.04 2.10 2.07 1ap8A18 SER 2 H 0.00 -0.07 0.11 -0.55 8.46 7.96 1ap8A18 SER 2 HA 0.00 0.28 0.88 -0.75 4.49 4.89 1ap8A18 SER 2 HB2 0.00 -0.12 0.00 -0.04 3.95 3.80 1ap8A18 SER 2 HB3 0.00 0.05 -0.00 -0.04 3.93 3.94 1ap8A18 VAL 3 H 0.00 -0.05 0.12 -0.55 8.24 7.76 1ap8A18 VAL 3 HA 0.00 -0.05 0.39 -0.75 4.13 3.71 1ap8A18 VAL 3 HB 0.00 0.24 -0.26 -0.04 2.12 2.06 1ap8A18 VAL 3 HG13 0.00 -0.01 -0.01 -0.04 0.97 0.91 1ap8A18 VAL 3 HG23 0.00 -0.02 -0.06 -0.04 0.95 0.83 1ap8A18 GLU 4 H 0.01 0.03 0.01 -0.55 8.60 8.10 1ap8A18 GLU 4 HA 0.01 0.27 0.79 -0.75 4.29 4.60 1ap8A18 GLU 4 HB2 0.01 0.01 0.12 -0.04 2.09 2.19 1ap8A18 GLU 4 HB3 0.00 0.11 -0.26 -0.04 1.99 1.81 1ap8A18 GLU 4 HG2 0.01 -0.12 -0.08 -0.04 2.34 2.10 1ap8A18 GLU 4 HG3 0.01 0.02 -0.25 -0.04 2.34 2.07 1ap8A18 GLU 5 H 0.01 0.03 -0.04 -0.55 8.60 8.05 1ap8A18 GLU 5 HA 0.01 0.17 0.70 -0.75 4.29 4.41 1ap8A18 GLU 5 HB2 0.01 -0.01 0.21 -0.04 2.09 2.26 1ap8A18 GLU 5 HB3 0.01 0.06 0.09 -0.04 1.99 2.11 1ap8A18 GLU 5 HG2 0.01 0.07 0.00 -0.04 2.34 2.38 1ap8A18 GLU 5 HG3 0.01 -0.14 -0.12 -0.04 2.34 2.04 1ap8A18 VAL 6 H 0.01 0.34 0.06 -0.55 8.24 8.09 1ap8A18 VAL 6 HA 0.02 0.17 0.81 -0.75 4.13 4.36 1ap8A18 VAL 6 HB 0.01 0.04 0.04 -0.04 2.12 2.18 1ap8A18 VAL 6 HG13 0.01 -0.04 -0.09 -0.04 0.97 0.81 1ap8A18 VAL 6 HG23 0.01 -0.00 -0.23 -0.04 0.95 0.69 1ap8A18 SER 7 H 0.03 0.21 0.00 -0.55 8.46 8.16 1ap8A18 SER 7 HA 0.05 0.12 0.80 -0.75 4.49 4.71 1ap8A18 SER 7 HB2 0.05 0.02 -0.26 -0.04 3.95 3.72 1ap8A18 SER 7 HB3 0.08 0.04 0.21 -0.04 3.93 4.22 1ap8A18 LYS 8 H 0.04 0.19 -0.02 -0.55 8.42 8.08 1ap8A18 LYS 8 HA -0.01 0.25 0.84 -0.75 4.32 4.65 1ap8A18 LYS 8 HB2 0.01 -0.08 -0.02 -0.04 1.87 1.73 1ap8A18 LYS 8 HB3 0.00 0.05 0.11 -0.04 1.79 1.91 1ap8A18 LYS 8 HG2 -0.05 0.05 0.09 -0.04 1.46 1.52 1ap8A18 LYS 8 HG3 -0.02 -0.00 -0.06 -0.04 1.46 1.33 1ap8A18 LYS 8 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.61 1ap8A18 LYS 8 HD3 -0.02 0.02 0.03 -0.04 1.68 1.67 1ap8A18 LYS 8 HE2 -0.03 0.02 0.01 -0.04 2.99 2.94 1ap8A18 LYS 8 HE3 -0.02 -0.00 -0.01 -0.04 2.99 2.91 1ap8A18 LYS 9 H 0.11 -0.03 -0.11 -0.55 8.42 7.84 1ap8A18 LYS 9 HA 0.07 0.21 0.71 -0.75 4.32 4.56 1ap8A18 LYS 9 HB2 0.07 -0.09 0.10 -0.04 1.87 1.91 1ap8A18 LYS 9 HB3 0.07 -0.01 -0.06 -0.04 1.79 1.75 1ap8A18 LYS 9 HG2 0.04 0.06 -0.02 -0.04 1.46 1.50 1ap8A18 LYS 9 HG3 0.04 0.01 -0.05 -0.04 1.46 1.42 1ap8A18 LYS 9 HD2 0.03 -0.02 -0.02 -0.04 1.69 1.64 1ap8A18 LYS 9 HD3 0.02 0.03 -0.02 -0.04 1.68 1.67 1ap8A18 LYS 9 HE2 0.02 0.02 -0.02 -0.04 2.99 2.97 1ap8A18 LYS 9 HE3 0.04 -0.09 -0.00 -0.04 2.99 2.90 1ap8A18 PHE 10 H 0.23 -0.06 0.01 -0.55 8.34 7.97 1ap8A18 PHE 10 HA 0.00 -0.04 0.35 -0.75 4.62 4.18 1ap8A18 PHE 10 HB2 0.00 -0.00 -0.84 -0.04 3.15 2.27 1ap8A18 PHE 10 HB3 0.01 0.08 0.25 -0.04 3.06 3.35 1ap8A18 PHE 10 HD2 0.01 -0.04 -0.04 -0.04 7.28 7.16 1ap8A18 PHE 10 HE2 0.00 -0.01 -0.01 -0.04 7.38 7.33 1ap8A18 PHE 10 HZ 0.00 -0.01 -0.01 -0.04 7.32 7.27 1ap8A18 GLU 11 H -0.04 -0.04 0.05 -0.55 8.60 8.02 1ap8A18 GLU 11 HA 0.02 0.10 0.33 -0.75 4.29 3.99 1ap8A18 GLU 11 HB2 -0.03 -0.06 0.12 -0.04 2.09 2.08 1ap8A18 GLU 11 HB3 -0.03 0.02 -0.03 -0.04 1.99 1.90 1ap8A18 GLU 11 HG2 -0.00 -0.01 0.05 -0.04 2.34 2.33 1ap8A18 GLU 11 HG3 0.01 0.06 0.01 -0.04 2.34 2.38 1ap8A18 GLU 12 H -0.00 0.05 0.08 -0.55 8.60 8.19 1ap8A18 GLU 12 HA -0.00 -0.03 0.32 -0.75 4.29 3.83 1ap8A18 GLU 12 HB2 -0.04 -0.07 -0.31 -0.04 2.09 1.63 1ap8A18 GLU 12 HB3 -0.06 0.28 0.03 -0.04 1.99 2.21 1ap8A18 GLU 12 HG2 -0.01 -0.10 0.15 -0.04 2.34 2.34 1ap8A18 GLU 12 HG3 -0.02 0.03 0.02 -0.04 2.34 2.32 1ap8A18 ASN 13 H 0.01 0.11 0.09 -0.55 8.53 8.20 1ap8A18 ASN 13 HA 0.03 0.02 0.41 -0.75 4.76 4.47 1ap8A18 ASN 13 HB2 0.03 0.02 -0.54 -0.04 2.88 2.35 1ap8A18 ASN 13 HB3 0.09 0.11 0.25 -0.04 2.79 3.20 1ap8A18 ASN 13 HD21 0.05 0.01 -0.04 -0.04 7.03 7.01 1ap8A18 ASN 13 HD22 0.07 -0.00 -0.01 -0.04 7.74 7.76 1ap8A18 VAL 14 H 0.06 1.01 0.17 -0.55 8.24 8.94 1ap8A18 VAL 14 HA 0.04 0.12 0.72 -0.75 4.13 4.25 1ap8A18 VAL 14 HB 0.04 -0.03 0.16 -0.04 2.12 2.25 1ap8A18 VAL 14 HG13 0.07 0.01 -0.05 -0.04 0.97 0.97 1ap8A18 VAL 14 HG23 0.07 0.08 0.06 -0.04 0.95 1.12 1ap8A18 SER 15 H 0.02 0.12 -0.74 -0.55 8.46 7.32 1ap8A18 SER 15 HA 0.02 0.12 0.42 -0.75 4.49 4.29 1ap8A18 SER 15 HB2 0.01 -0.03 0.01 -0.04 3.95 3.91 1ap8A18 SER 15 HB3 0.01 0.05 -0.03 -0.04 3.93 3.93 1ap8A18 VAL 16 H 0.02 0.09 -0.14 -0.55 8.24 7.66 1ap8A18 VAL 16 HA 0.01 0.23 0.70 -0.75 4.13 4.32 1ap8A18 VAL 16 HB 0.01 0.01 0.16 -0.04 2.12 2.26 1ap8A18 VAL 16 HG13 0.01 0.08 -0.19 -0.04 0.97 0.83 1ap8A18 VAL 16 HG23 0.01 0.00 -0.09 -0.04 0.95 0.84 1ap8A18 ASP 17 H 0.02 0.15 -0.36 -0.55 8.40 7.67 1ap8A18 ASP 17 HA 0.02 0.20 0.85 -0.75 4.63 4.94 1ap8A18 ASP 17 HB2 0.02 -0.04 0.00 -0.04 2.71 2.65 1ap8A18 ASP 17 HB3 0.02 0.02 0.19 -0.04 2.70 2.89 1ap8A18 ASP 18 H 0.01 0.21 -0.08 -0.55 8.40 7.99 1ap8A18 ASP 18 HA 0.01 0.04 0.38 -0.75 4.63 4.30 1ap8A18 ASP 18 HB2 0.01 0.03 0.14 -0.04 2.71 2.85 1ap8A18 ASP 18 HB3 0.01 -0.01 0.06 -0.04 2.70 2.72 1ap8A18 THR 19 H 0.01 0.19 0.16 -0.55 8.28 8.10 1ap8A18 THR 19 HA 0.01 0.20 0.75 -0.75 4.39 4.59 1ap8A18 THR 19 HB 0.01 -0.03 0.20 -0.04 4.32 4.46 1ap8A18 THR 19 HG23 0.02 0.05 -0.13 -0.04 1.22 1.11 1ap8A18 THR 20 H 0.01 0.18 -0.45 -0.55 8.28 7.48 1ap8A18 THR 20 HA 0.01 0.16 0.79 -0.75 4.39 4.60 1ap8A18 THR 20 HB 0.01 0.02 0.16 -0.04 4.32 4.46 1ap8A18 THR 20 HG23 0.00 -0.00 0.04 -0.04 1.22 1.22 1ap8A18 ALA 21 H 0.01 0.29 -0.28 -0.55 8.40 7.87 1ap8A18 ALA 21 HA 0.01 0.08 0.55 -0.75 4.34 4.23 1ap8A18 ALA 21 HB3 0.01 0.00 -0.07 -0.04 1.41 1.32 1ap8A18 THR 22 H 0.00 0.12 -0.01 -0.55 8.28 7.85 1ap8A18 THR 22 HA 0.01 0.10 0.43 -0.75 4.39 4.17 1ap8A18 THR 22 HB 0.00 0.04 0.02 -0.04 4.32 4.35 1ap8A18 THR 22 HG23 0.00 0.01 0.02 -0.04 1.22 1.21 1ap8A18 PRO 23 HA 0.00 0.12 0.43 -0.51 4.44 4.48 1ap8A18 PRO 23 HB2 0.00 0.06 -0.06 -0.04 2.28 2.25 1ap8A18 PRO 23 HB3 0.00 0.03 0.06 -0.04 2.02 2.07 1ap8A18 PRO 23 HG2 0.00 0.05 0.01 -0.04 2.03 2.05 1ap8A18 PRO 23 HG3 0.00 0.06 0.04 -0.04 2.03 2.09 1ap8A18 PRO 23 HD2 0.00 -0.07 0.06 -0.04 3.68 3.64 1ap8A18 PRO 23 HD3 0.00 0.13 0.13 -0.04 3.65 3.87 1ap8A18 LYS 24 H 0.01 0.03 -0.43 -0.55 8.42 7.47 1ap8A18 LYS 24 HA 0.01 0.24 0.71 -0.75 4.32 4.52 1ap8A18 LYS 24 HB2 0.01 -0.04 0.12 -0.04 1.87 1.91 1ap8A18 LYS 24 HB3 0.01 0.03 0.06 -0.04 1.79 1.84 1ap8A18 LYS 24 HG2 0.01 0.13 -0.20 -0.04 1.46 1.35 1ap8A18 LYS 24 HG3 0.01 -0.09 -0.20 -0.04 1.46 1.14 1ap8A18 LYS 24 HD2 0.01 0.03 -0.02 -0.04 1.69 1.66 1ap8A18 LYS 24 HD3 0.00 -0.01 -0.05 -0.04 1.68 1.59 1ap8A18 LYS 24 HE2 0.01 -0.01 0.02 -0.04 2.99 2.96 1ap8A18 LYS 24 HE3 0.00 0.00 0.01 -0.04 2.99 2.96 1ap8A18 THR 25 H 0.01 0.26 -0.34 -0.55 8.28 7.67 1ap8A18 THR 25 HA 0.01 0.16 0.72 -0.75 4.39 4.53 1ap8A18 THR 25 HB 0.01 -0.14 0.21 -0.04 4.32 4.36 1ap8A18 THR 25 HG23 0.02 -0.02 0.02 -0.04 1.22 1.19 1ap8A18 VAL 26 H 0.01 0.29 -0.09 -0.55 8.24 7.90 1ap8A18 VAL 26 HA 0.01 0.03 0.31 -0.75 4.13 3.73 1ap8A18 VAL 26 HB 0.02 0.12 -0.07 -0.04 2.12 2.14 1ap8A18 VAL 26 HG13 0.02 0.02 0.01 -0.04 0.97 0.97 1ap8A18 VAL 26 HG23 0.01 0.01 -0.07 -0.04 0.95 0.86 1ap8A18 LEU 27 H 0.02 0.11 0.34 -0.55 8.37 8.30 1ap8A18 LEU 27 HA 0.02 0.12 0.63 -0.75 4.35 4.37 1ap8A18 LEU 27 HB2 0.03 -0.04 0.18 -0.04 1.64 1.78 1ap8A18 LEU 27 HB3 0.03 -0.02 -0.09 -0.04 1.64 1.52 1ap8A18 LEU 27 HG 0.02 0.05 -0.03 -0.04 1.64 1.65 1ap8A18 LEU 27 HD13 0.04 -0.01 -0.01 -0.04 0.93 0.91 1ap8A18 LEU 27 HD23 0.03 -0.01 -0.02 -0.04 0.89 0.86 1ap8A18 SER 28 H 0.02 0.12 0.13 -0.55 8.46 8.19 1ap8A18 SER 28 HA 0.02 0.00 0.40 -0.75 4.49 4.16 1ap8A18 SER 28 HB2 0.01 -0.08 -0.78 -0.04 3.95 3.06 1ap8A18 SER 28 HB3 0.01 0.07 0.37 -0.04 3.93 4.34 1ap8A18 ASP 29 H 0.02 0.07 0.09 -0.55 8.40 8.04 1ap8A18 ASP 29 HA 0.02 0.23 0.67 -0.75 4.63 4.79 1ap8A18 ASP 29 HB2 0.03 0.05 -0.42 -0.04 2.71 2.32 1ap8A18 ASP 29 HB3 0.04 -0.09 0.04 -0.04 2.70 2.64 1ap8A18 SER 30 H 0.03 0.16 0.03 -0.55 8.46 8.13 1ap8A18 SER 30 HA 0.01 0.25 0.85 -0.75 4.49 4.85 1ap8A18 SER 30 HB2 0.01 -0.02 0.05 -0.04 3.95 3.95 1ap8A18 SER 30 HB3 0.02 -0.02 0.24 -0.04 3.93 4.13 1ap8A18 ALA 31 H 0.06 0.16 -0.16 -0.55 8.40 7.91 1ap8A18 ALA 31 HA 0.12 0.09 0.70 -0.75 4.34 4.49 1ap8A18 ALA 31 HB3 0.09 0.02 0.10 -0.04 1.41 1.58 1ap8A18 HIS 32 H 0.23 0.23 0.17 -0.55 8.41 8.49 1ap8A18 HIS 32 HA 0.05 0.21 0.72 -0.75 4.63 4.85 1ap8A18 HIS 32 HB2 0.07 0.04 0.01 -0.04 3.26 3.34 1ap8A18 HIS 32 HB3 0.12 -0.01 0.06 -0.04 3.20 3.33 1ap8A18 HIS 32 HD2 0.01 0.07 0.07 -0.04 6.97 7.07 1ap8A18 HIS 32 HE1 0.01 -0.01 0.02 -0.04 7.75 7.73 1ap8A18 PHE 33 H 0.25 0.09 -0.30 -0.55 8.34 7.83 1ap8A18 PHE 33 HA -0.01 0.19 0.92 -0.75 4.62 4.96 1ap8A18 PHE 33 HB2 0.05 -0.03 -0.03 -0.04 3.15 3.09 1ap8A18 PHE 33 HB3 0.05 -0.03 0.10 -0.04 3.06 3.14 1ap8A18 PHE 33 HD2 0.02 -0.07 -0.17 -0.04 7.28 7.02 1ap8A18 PHE 33 HE2 -0.01 0.01 -0.05 -0.04 7.38 7.29 1ap8A18 PHE 33 HZ -0.01 0.01 -0.03 -0.04 7.32 7.25 1ap8A18 ASP 34 H -0.13 0.20 0.06 -0.55 8.40 7.99 1ap8A18 ASP 34 HA 0.08 0.16 0.55 -0.75 4.63 4.67 1ap8A18 ASP 34 HB2 -0.06 -0.19 0.19 -0.04 2.71 2.61 1ap8A18 ASP 34 HB3 0.02 0.06 0.13 -0.04 2.70 2.87 1ap8A18 VAL 35 H 0.03 0.05 -0.18 -0.55 8.24 7.59 1ap8A18 VAL 35 HA 0.14 0.06 0.19 -0.75 4.13 3.76 1ap8A18 VAL 35 HB 0.36 -0.02 -0.06 -0.04 2.12 2.35 1ap8A18 VAL 35 HG13 0.15 -0.01 -0.07 -0.04 0.97 1.00 1ap8A18 VAL 35 HG23 -0.01 0.01 -0.21 -0.04 0.95 0.71 1ap8A18 LYS 36 H 0.31 0.29 -1.15 -0.55 8.42 7.31 1ap8A18 LYS 36 HA 0.19 0.07 0.50 -0.75 4.32 4.32 1ap8A18 LYS 36 HB2 0.26 0.38 0.11 -0.04 1.87 2.58 1ap8A18 LYS 36 HB3 0.14 -0.04 0.22 -0.04 1.79 2.08 1ap8A18 LYS 36 HG2 0.00 -0.03 -0.15 -0.04 1.46 1.24 1ap8A18 LYS 36 HG3 -0.05 -0.04 0.00 -0.04 1.46 1.33 1ap8A18 LYS 36 HD2 -0.10 -0.01 0.01 -0.04 1.69 1.54 1ap8A18 LYS 36 HD3 0.04 0.01 0.06 -0.04 1.68 1.74 1ap8A18 LYS 36 HE2 0.08 0.01 -0.00 -0.04 2.99 3.03 1ap8A18 LYS 36 HE3 -0.05 -0.00 -0.06 -0.04 2.99 2.84 1ap8A18 HIS 37 H 0.24 0.24 -0.94 -0.55 8.41 7.41 1ap8A18 HIS 37 HA 0.15 -0.37 0.40 -0.75 4.63 4.06 1ap8A18 HIS 37 HB2 0.09 0.02 0.14 -0.04 3.26 3.47 1ap8A18 HIS 37 HB3 0.08 0.15 0.36 -0.04 3.20 3.76 1ap8A18 HIS 37 HD2 0.04 0.05 0.00 -0.04 6.97 7.02 1ap8A18 HIS 37 HE1 0.01 -0.07 0.05 -0.04 7.75 7.70 1ap8A18 PRO 38 HA -0.06 0.05 0.70 -0.51 4.44 4.63 1ap8A18 PRO 38 HB2 0.05 0.07 0.24 -0.04 2.28 2.60 1ap8A18 PRO 38 HB3 0.02 -0.06 0.10 -0.04 2.02 2.04 1ap8A18 PRO 38 HG2 0.11 0.03 0.13 -0.04 2.03 2.26 1ap8A18 PRO 38 HG3 0.11 -0.04 0.03 -0.04 2.03 2.08 1ap8A18 PRO 38 HD2 0.18 0.04 -0.37 -0.04 3.68 3.49 1ap8A18 PRO 38 HD3 0.22 0.33 -0.66 -0.04 3.65 3.50 1ap8A18 LEU 39 H 0.09 0.65 0.23 -0.55 8.37 8.79 1ap8A18 LEU 39 HA 0.10 0.03 0.12 -0.75 4.35 3.85 1ap8A18 LEU 39 HB2 0.23 0.02 0.21 -0.04 1.64 2.05 1ap8A18 LEU 39 HB3 0.21 -0.08 0.16 -0.04 1.64 1.89 1ap8A18 LEU 39 HG 0.25 0.05 -0.83 -0.04 1.64 1.07 1ap8A18 LEU 39 HD13 0.55 -0.05 -0.09 -0.04 0.93 1.30 1ap8A18 LEU 39 HD23 0.15 0.01 -0.23 -0.04 0.89 0.79 1ap8A18 ASN 40 H 0.15 -0.01 0.18 -0.55 8.53 8.31 1ap8A18 ASN 40 HA 0.06 0.08 0.43 -0.75 4.76 4.57 1ap8A18 ASN 40 HB2 0.03 -0.04 0.19 -0.04 2.88 3.02 1ap8A18 ASN 40 HB3 0.03 0.17 -0.40 -0.04 2.79 2.55 1ap8A18 ASN 40 HD21 0.01 -0.02 -0.04 -0.04 7.03 6.94 1ap8A18 ASN 40 HD22 0.02 -0.01 0.04 -0.04 7.74 7.74 1ap8A18 THR 41 H 0.18 0.05 0.25 -0.55 8.28 8.21 1ap8A18 THR 41 HA 0.11 0.18 0.63 -0.75 4.39 4.56 1ap8A18 THR 41 HB 0.11 0.17 -0.26 -0.04 4.32 4.30 1ap8A18 THR 41 HG23 0.33 0.01 -0.21 -0.04 1.22 1.31 1ap8A18 LYS 42 H 0.16 0.23 0.11 -0.55 8.42 8.37 1ap8A18 LYS 42 HA -0.06 0.15 0.80 -0.75 4.32 4.46 1ap8A18 LYS 42 HB2 -0.02 0.05 -0.07 -0.04 1.87 1.80 1ap8A18 LYS 42 HB3 0.02 0.01 -0.13 -0.04 1.79 1.66 1ap8A18 LYS 42 HG2 0.08 -0.05 0.11 -0.04 1.46 1.56 1ap8A18 LYS 42 HG3 0.08 0.01 0.11 -0.04 1.46 1.62 1ap8A18 LYS 42 HD2 0.04 0.03 -0.04 -0.04 1.69 1.68 1ap8A18 LYS 42 HD3 0.03 -0.01 -0.04 -0.04 1.68 1.62 1ap8A18 LYS 42 HE2 0.05 0.06 0.03 -0.04 2.99 3.10 1ap8A18 LYS 42 HE3 0.04 -0.00 -0.01 -0.04 2.99 2.98 1ap8A18 TRP 43 H -0.70 0.31 0.04 -0.55 7.97 7.08 1ap8A18 TRP 43 HA -0.09 0.17 0.65 -0.75 4.62 4.59 1ap8A18 TRP 43 HB2 -0.19 -0.00 0.00 -0.04 3.23 3.00 1ap8A18 TRP 43 HB3 -0.04 -0.07 -0.19 -0.04 3.23 2.89 1ap8A18 TRP 43 HD1 0.01 -0.12 -0.47 -0.04 7.22 6.60 1ap8A18 TRP 43 HE1 0.07 -0.16 0.11 -0.04 10.20 10.19 1ap8A18 TRP 43 HE3 -0.39 0.18 -0.25 -0.04 7.59 7.09 1ap8A18 TRP 43 HZ2 0.19 0.09 -0.02 -0.04 7.44 7.66 1ap8A18 TRP 43 HZ3 -0.61 0.03 -0.15 -0.04 7.13 6.36 1ap8A18 TRP 43 HH2 0.11 -0.28 -0.06 -0.04 7.19 6.92 1ap8A18 THR 44 H -0.18 0.24 0.27 -0.55 8.28 8.06 1ap8A18 THR 44 HA -0.38 0.18 1.13 -0.75 4.39 4.56 1ap8A18 THR 44 HB 0.18 0.06 0.08 -0.04 4.32 4.61 1ap8A18 THR 44 HG23 0.05 -0.04 -0.30 -0.04 1.22 0.89 1ap8A18 LEU 45 H -0.22 0.51 0.08 -0.55 8.37 8.19 1ap8A18 LEU 45 HA -0.33 0.16 1.07 -0.75 4.35 4.50 1ap8A18 LEU 45 HB2 -0.04 -0.09 0.00 -0.04 1.64 1.47 1ap8A18 LEU 45 HB3 -0.07 0.04 0.02 -0.04 1.64 1.59 1ap8A18 LEU 45 HG 0.07 -0.02 0.00 -0.04 1.64 1.66 1ap8A18 LEU 45 HD13 0.12 0.02 -0.10 -0.04 0.93 0.93 1ap8A18 LEU 45 HD23 0.23 -0.05 0.00 -0.04 0.89 1.03 1ap8A18 TRP 46 H -0.45 0.64 0.27 -0.55 7.97 7.88 1ap8A18 TRP 46 HA -0.60 0.40 1.00 -0.75 4.62 4.66 1ap8A18 TRP 46 HB2 -0.10 -0.09 0.15 -0.04 3.23 3.15 1ap8A18 TRP 46 HB3 -0.17 0.02 -0.10 -0.04 3.23 2.94 1ap8A18 TRP 46 HD1 -0.29 0.11 -0.68 -0.04 7.22 6.32 1ap8A18 TRP 46 HE1 -0.13 0.08 -0.07 -0.04 10.20 10.04 1ap8A18 TRP 46 HE3 0.42 -0.13 0.02 -0.04 7.59 7.87 1ap8A18 TRP 46 HZ2 0.03 -0.02 0.00 -0.04 7.44 7.41 1ap8A18 TRP 46 HZ3 0.48 0.29 0.14 -0.04 7.13 8.00 1ap8A18 TRP 46 HH2 0.18 0.06 0.10 -0.04 7.19 7.50 1ap8A18 TYR 47 H -1.31 0.50 0.29 -0.55 8.29 7.21 1ap8A18 TYR 47 HA -0.68 -0.04 1.08 -0.75 4.56 4.17 1ap8A18 TYR 47 HB2 -1.11 0.19 0.19 -0.04 3.06 2.29 1ap8A18 TYR 47 HB3 -0.64 -0.13 0.15 -0.04 2.98 2.31 1ap8A18 TYR 47 HD2 -0.17 -0.04 0.02 -0.04 7.15 6.92 1ap8A18 TYR 47 HE2 -0.05 -0.06 0.06 -0.04 6.85 6.77 1ap8A18 THR 48 H -0.40 0.39 0.20 -0.55 8.28 7.93 1ap8A18 THR 48 HA -0.23 0.12 0.75 -0.75 4.39 4.28 1ap8A18 THR 48 HB 0.03 0.14 -0.05 -0.04 4.32 4.39 1ap8A18 THR 48 HG23 -0.75 -0.02 0.03 -0.04 1.22 0.44 1ap8A18 LYS 49 H -0.08 0.07 0.05 -0.55 8.42 7.91 1ap8A18 LYS 49 HA 0.01 0.07 0.79 -0.75 4.32 4.44 1ap8A18 LYS 49 HB2 -0.05 -0.05 -0.11 -0.04 1.87 1.63 1ap8A18 LYS 49 HB3 -0.02 -0.04 0.04 -0.04 1.79 1.74 1ap8A18 LYS 49 HG2 0.02 0.02 0.12 -0.04 1.46 1.57 1ap8A18 LYS 49 HG3 -0.08 0.21 -0.00 -0.04 1.46 1.55 1ap8A18 LYS 49 HD2 -0.07 0.00 -0.06 -0.04 1.69 1.52 1ap8A18 LYS 49 HD3 -0.02 -0.04 -0.01 -0.04 1.68 1.57 1ap8A18 LYS 49 HE2 -0.00 -0.03 0.02 -0.04 2.99 2.94 1ap8A18 LYS 49 HE3 0.04 0.02 0.04 -0.04 2.99 3.05 1ap8A18 PRO 50 HA 0.01 0.16 0.45 -0.51 4.44 4.55 1ap8A18 PRO 50 HB2 -0.00 -0.29 0.16 -0.04 2.28 2.10 1ap8A18 PRO 50 HB3 -0.01 0.09 0.12 -0.04 2.02 2.18 1ap8A18 PRO 50 HG2 -0.05 -0.00 -0.02 -0.04 2.03 1.92 1ap8A18 PRO 50 HG3 -0.04 0.12 0.07 -0.04 2.03 2.15 1ap8A18 PRO 50 HD2 -0.07 -0.07 0.17 -0.04 3.68 3.67 1ap8A18 PRO 50 HD3 -0.03 0.20 0.15 -0.04 3.65 3.93 1ap8A18 ALA 51 H 0.02 -0.07 0.06 -0.55 8.40 7.86 1ap8A18 ALA 51 HA 0.11 0.15 0.53 -0.75 4.34 4.37 1ap8A18 ALA 51 HB3 0.06 0.03 -0.09 -0.04 1.41 1.38 1ap8A18 VAL 52 H 0.03 0.23 0.11 -0.55 8.24 8.06 1ap8A18 VAL 52 HA 0.03 0.22 0.56 -0.75 4.13 4.19 1ap8A18 VAL 52 HB 0.02 0.02 0.10 -0.04 2.12 2.21 1ap8A18 VAL 52 HG13 0.01 0.01 0.11 -0.04 0.97 1.06 1ap8A18 VAL 52 HG23 0.02 0.04 -0.04 -0.04 0.95 0.94 1ap8A18 ASP 53 H 0.01 -0.02 -0.73 -0.55 8.40 7.12 1ap8A18 ASP 53 HA -0.00 0.07 0.31 -0.75 4.63 4.26 1ap8A18 ASP 53 HB2 -0.01 -0.05 0.06 -0.04 2.71 2.67 1ap8A18 ASP 53 HB3 -0.01 -0.03 0.04 -0.04 2.70 2.66 1ap8A18 LYS 54 H 0.00 0.10 0.29 -0.55 8.42 8.26 1ap8A18 LYS 54 HA 0.00 0.01 0.39 -0.75 4.32 3.96 1ap8A18 LYS 54 HB2 -0.01 -0.11 -0.55 -0.04 1.87 1.17 1ap8A18 LYS 54 HB3 -0.00 0.09 0.12 -0.04 1.79 1.96 1ap8A18 LYS 54 HG2 -0.00 -0.03 0.07 -0.04 1.46 1.45 1ap8A18 LYS 54 HG3 -0.00 0.01 0.01 -0.04 1.46 1.44 1ap8A18 LYS 54 HD2 -0.00 0.02 0.09 -0.04 1.69 1.76 1ap8A18 LYS 54 HD3 0.00 0.02 0.15 -0.04 1.68 1.80 1ap8A18 LYS 54 HE2 -0.00 -0.02 0.03 -0.04 2.99 2.96 1ap8A18 LYS 54 HE3 -0.00 0.00 0.03 -0.04 2.99 2.98 1ap8A18 SER 55 H 0.01 0.84 -0.76 -0.55 8.46 8.00 1ap8A18 SER 55 HA 0.02 -0.10 0.14 -0.75 4.49 3.79 1ap8A18 SER 55 HB2 0.01 -0.04 -0.68 -0.04 3.95 3.20 1ap8A18 SER 55 HB3 0.01 0.08 0.27 -0.04 3.93 4.24 1ap8A18 GLU 56 H 0.00 0.45 -0.56 -0.55 8.60 7.95 1ap8A18 GLU 56 HA -0.01 0.05 0.26 -0.75 4.29 3.85 1ap8A18 GLU 56 HB2 -0.01 -0.17 0.07 -0.04 2.09 1.94 1ap8A18 GLU 56 HB3 -0.03 -0.03 0.04 -0.04 1.99 1.92 1ap8A18 GLU 56 HG2 -0.01 0.09 0.02 -0.04 2.34 2.40 1ap8A18 GLU 56 HG3 -0.02 -0.12 0.01 -0.04 2.34 2.17 1ap8A18 SER 57 H 0.00 0.13 -0.08 -0.55 8.46 7.96 1ap8A18 SER 57 HA 0.06 0.09 0.31 -0.75 4.49 4.20 1ap8A18 SER 57 HB2 -0.01 0.05 -0.62 -0.04 3.95 3.34 1ap8A18 SER 57 HB3 0.02 -0.26 -0.02 -0.04 3.93 3.63 1ap8A18 TRP 58 H 0.23 0.25 0.12 -0.55 7.97 8.02 1ap8A18 TRP 58 HA -0.05 0.08 0.38 -0.75 4.62 4.27 1ap8A18 TRP 58 HB2 -0.09 0.05 0.13 -0.04 3.23 3.28 1ap8A18 TRP 58 HB3 -0.05 -0.01 0.11 -0.04 3.23 3.23 1ap8A18 TRP 58 HD1 -0.04 0.00 -0.18 -0.04 7.22 6.96 1ap8A18 TRP 58 HE1 -0.01 -0.06 -0.08 -0.04 10.20 10.00 1ap8A18 TRP 58 HE3 -0.11 0.02 0.06 -0.04 7.59 7.51 1ap8A18 TRP 58 HZ2 0.01 -0.06 -0.02 -0.04 7.44 7.32 1ap8A18 TRP 58 HZ3 -0.06 0.11 -0.02 -0.04 7.13 7.12 1ap8A18 TRP 58 HH2 0.17 0.02 -0.03 -0.04 7.19 7.31 1ap8A18 SER 59 H 0.04 -0.03 -0.73 -0.55 8.46 7.20 1ap8A18 SER 59 HA -0.36 0.13 0.52 -0.75 4.49 4.02 1ap8A18 SER 59 HB2 -0.04 0.02 0.01 -0.04 3.95 3.90 1ap8A18 SER 59 HB3 0.02 -0.09 0.00 -0.04 3.93 3.82 1ap8A18 ASP 60 H -0.10 0.39 -0.14 -0.55 8.40 7.99 1ap8A18 ASP 60 HA -0.12 0.14 0.51 -0.75 4.63 4.41 1ap8A18 ASP 60 HB2 -0.05 -0.07 -0.01 -0.04 2.71 2.54 1ap8A18 ASP 60 HB3 -0.06 -0.01 0.00 -0.04 2.70 2.59 1ap8A18 LEU 61 H -0.25 0.15 -0.46 -0.55 8.37 7.26 1ap8A18 LEU 61 HA -0.13 0.12 0.69 -0.75 4.35 4.28 1ap8A18 LEU 61 HB2 -0.32 -0.03 0.11 -0.04 1.64 1.36 1ap8A18 LEU 61 HB3 -0.13 -0.08 -0.05 -0.04 1.64 1.34 1ap8A18 LEU 61 HG -0.10 0.26 -0.11 -0.04 1.64 1.65 1ap8A18 LEU 61 HD13 0.03 -0.06 -0.24 -0.04 0.93 0.63 1ap8A18 LEU 61 HD23 -0.05 -0.05 -0.17 -0.04 0.89 0.59 1ap8A18 LEU 62 H -0.61 0.17 0.05 -0.55 8.37 7.44 1ap8A18 LEU 62 HA -0.41 0.00 0.19 -0.75 4.35 3.38 1ap8A18 LEU 62 HB2 -0.85 0.16 0.19 -0.04 1.64 1.09 1ap8A18 LEU 62 HB3 -0.44 0.01 -0.10 -0.04 1.64 1.07 1ap8A18 LEU 62 HG -1.23 -0.04 -0.02 -0.04 1.64 0.31 1ap8A18 LEU 62 HD13 0.04 -0.02 -0.06 -0.04 0.93 0.85 1ap8A18 LEU 62 HD23 -0.25 0.03 -0.55 -0.04 0.89 0.07 1ap8A18 ARG 63 H -0.30 0.63 0.32 -0.55 8.46 8.55 1ap8A18 ARG 63 HA -0.23 0.21 0.83 -0.75 4.34 4.40 1ap8A18 ARG 63 HB2 0.04 0.08 0.32 -0.04 1.90 2.30 1ap8A18 ARG 63 HB3 -0.07 -0.09 0.11 -0.04 1.80 1.70 1ap8A18 ARG 63 HG2 -0.05 -0.01 0.06 -0.04 1.67 1.63 1ap8A18 ARG 63 HG3 -0.06 0.21 0.01 -0.04 1.67 1.78 1ap8A18 ARG 63 HD2 0.06 -0.02 0.03 -0.04 3.22 3.25 1ap8A18 ARG 63 HD3 0.26 -0.07 0.04 -0.04 3.22 3.42 1ap8A18 PRO 64 HA -0.27 0.01 0.52 -0.51 4.44 4.19 1ap8A18 PRO 64 HB2 -0.41 0.01 0.04 -0.04 2.28 1.88 1ap8A18 PRO 64 HB3 -1.07 -0.00 0.06 -0.04 2.02 0.97 1ap8A18 PRO 64 HG2 -0.25 -0.02 0.17 -0.04 2.03 1.89 1ap8A18 PRO 64 HG3 -0.39 0.04 0.09 -0.04 2.03 1.73 1ap8A18 PRO 64 HD2 -0.22 0.05 0.26 -0.04 3.68 3.73 1ap8A18 PRO 64 HD3 -0.34 0.51 0.23 -0.04 3.65 4.01 1ap8A18 VAL 65 H 0.15 0.57 0.27 -0.55 8.24 8.68 1ap8A18 VAL 65 HA -0.02 0.16 0.78 -0.75 4.13 4.30 1ap8A18 VAL 65 HB 0.09 -0.18 0.22 -0.04 2.12 2.21 1ap8A18 VAL 65 HG13 -0.06 0.14 -0.41 -0.04 0.97 0.60 1ap8A18 VAL 65 HG23 -0.03 0.04 0.12 -0.04 0.95 1.03 1ap8A18 THR 66 H 0.05 0.13 0.16 -0.55 8.28 8.08 1ap8A18 THR 66 HA -0.13 -0.03 0.37 -0.75 4.39 3.84 1ap8A18 THR 66 HB 0.02 0.01 0.09 -0.04 4.32 4.40 1ap8A18 THR 66 HG23 0.21 -0.02 -0.09 -0.04 1.22 1.28 1ap8A18 SER 67 H -1.50 0.11 0.05 -0.55 8.46 6.58 1ap8A18 SER 67 HA -0.79 0.16 1.15 -0.75 4.49 4.25 1ap8A18 SER 67 HB2 -0.52 -0.08 0.27 -0.04 3.95 3.58 1ap8A18 SER 67 HB3 -0.33 0.09 0.15 -0.04 3.93 3.79 1ap8A18 PHE 68 H -1.48 0.13 0.04 -0.55 8.34 6.47 1ap8A18 PHE 68 HA -0.39 0.27 0.87 -0.75 4.62 4.62 1ap8A18 PHE 68 HB2 -0.40 -0.11 -0.03 -0.04 3.15 2.57 1ap8A18 PHE 68 HB3 -0.21 -0.05 0.13 -0.04 3.06 2.88 1ap8A18 PHE 68 HD2 -0.17 -0.01 0.00 -0.04 7.28 7.07 1ap8A18 PHE 68 HE2 -0.06 0.03 0.01 -0.04 7.38 7.31 1ap8A18 PHE 68 HZ -0.05 0.05 -0.01 -0.04 7.32 7.27 1ap8A18 GLN 69 H 0.02 0.17 0.10 -0.55 8.47 8.22 1ap8A18 GLN 69 HA 0.51 0.19 0.92 -0.75 4.36 5.23 1ap8A18 GLN 69 HB2 0.17 -0.27 0.29 -0.04 2.15 2.30 1ap8A18 GLN 69 HB3 0.07 0.39 0.17 -0.04 2.02 2.61 1ap8A18 GLN 69 HG2 0.02 -0.08 0.10 -0.04 2.40 2.40 1ap8A18 GLN 69 HG3 0.04 -0.01 0.12 -0.04 2.39 2.50 1ap8A18 GLN 69 HE21 0.02 0.02 -0.04 -0.04 6.97 6.93 1ap8A18 GLN 69 HE22 0.01 -0.00 -0.02 -0.04 7.69 7.64 1ap8A18 THR 70 H 0.36 0.09 -0.16 -0.55 8.28 8.02 1ap8A18 THR 70 HA 0.16 0.55 0.97 -0.75 4.39 5.32 1ap8A18 THR 70 HB 0.25 -0.11 0.29 -0.04 4.32 4.70 1ap8A18 THR 70 HG23 -0.15 0.08 -0.17 -0.04 1.22 0.93 1ap8A18 VAL 71 H 0.40 0.10 0.24 -0.55 8.24 8.43 1ap8A18 VAL 71 HA 0.36 0.22 0.88 -0.75 4.13 4.84 1ap8A18 VAL 71 HB 0.34 0.04 0.02 -0.04 2.12 2.48 1ap8A18 VAL 71 HG13 0.23 0.01 -0.23 -0.04 0.97 0.93 1ap8A18 VAL 71 HG23 0.38 0.02 0.02 -0.04 0.95 1.34 1ap8A18 GLU 72 H 0.37 0.04 0.17 -0.55 8.60 8.64 1ap8A18 GLU 72 HA 0.28 0.13 0.33 -0.75 4.29 4.27 1ap8A18 GLU 72 HB2 0.18 -0.05 0.09 -0.04 2.09 2.27 1ap8A18 GLU 72 HB3 0.08 0.10 0.04 -0.04 1.99 2.17 1ap8A18 GLU 72 HG2 0.15 -0.02 0.10 -0.04 2.34 2.53 1ap8A18 GLU 72 HG3 0.12 -0.00 0.13 -0.04 2.34 2.55 1ap8A18 GLU 73 H 0.32 0.00 -0.35 -0.55 8.60 8.02 1ap8A18 GLU 73 HA 0.24 0.12 0.33 -0.75 4.29 4.22 1ap8A18 GLU 73 HB2 0.39 -0.10 -0.06 -0.04 2.09 2.28 1ap8A18 GLU 73 HB3 0.26 0.08 -0.08 -0.04 1.99 2.22 1ap8A18 GLU 73 HG2 0.15 -0.08 -0.01 -0.04 2.34 2.36 1ap8A18 GLU 73 HG3 0.26 0.00 -0.06 -0.04 2.34 2.51 1ap8A18 PHE 74 H 0.72 0.10 -0.22 -0.55 8.34 8.38 1ap8A18 PHE 74 HA 0.33 0.05 0.30 -0.75 4.62 4.54 1ap8A18 PHE 74 HB2 0.42 0.03 0.08 -0.04 3.15 3.64 1ap8A18 PHE 74 HB3 0.10 0.05 0.02 -0.04 3.06 3.19 1ap8A18 PHE 74 HD2 -0.47 0.02 -0.02 -0.04 7.28 6.76 1ap8A18 PHE 74 HE2 -0.37 0.02 -0.09 -0.04 7.38 6.90 1ap8A18 PHE 74 HZ -0.24 0.01 -0.09 -0.04 7.32 6.97 1ap8A18 TRP 75 H 0.55 0.67 -0.23 -0.55 7.97 8.42 1ap8A18 TRP 75 HA 0.12 -0.04 0.30 -0.75 4.62 4.24 1ap8A18 TRP 75 HB2 0.13 0.20 0.03 -0.04 3.23 3.55 1ap8A18 TRP 75 HB3 0.11 0.06 -0.02 -0.04 3.23 3.33 1ap8A18 TRP 75 HD1 0.05 -0.09 0.13 -0.04 7.22 7.27 1ap8A18 TRP 75 HE1 0.02 0.02 -0.03 -0.04 10.20 10.17 1ap8A18 TRP 75 HE3 0.06 -0.06 -0.15 -0.04 7.59 7.40 1ap8A18 TRP 75 HZ2 0.00 0.01 -0.03 -0.04 7.44 7.39 1ap8A18 TRP 75 HZ3 0.02 0.01 -0.05 -0.04 7.13 7.07 1ap8A18 TRP 75 HH2 -0.00 0.01 -0.03 -0.04 7.19 7.13 1ap8A18 ALA 76 H 0.39 0.41 -0.67 -0.55 8.40 7.98 1ap8A18 ALA 76 HA 0.17 -0.03 0.41 -0.75 4.34 4.13 1ap8A18 ALA 76 HB3 0.19 -0.01 0.23 -0.04 1.41 1.78 1ap8A18 ILE 77 H 0.27 0.34 0.03 -0.55 8.25 8.33 1ap8A18 ILE 77 HA 0.14 0.02 0.32 -0.75 4.18 3.90 1ap8A18 ILE 77 HB 0.32 0.10 0.05 -0.04 1.89 2.32 1ap8A18 ILE 77 HG12 0.28 -0.00 0.01 -0.04 1.49 1.74 1ap8A18 ILE 77 HG13 0.21 -0.04 0.08 -0.04 1.21 1.42 1ap8A18 ILE 77 HG23 0.33 -0.02 -0.03 -0.04 0.93 1.18 1ap8A18 ILE 77 HD13 0.18 0.03 -0.02 -0.04 0.88 1.03 1ap8A18 ILE 78 H 0.29 0.28 -0.82 -0.55 8.25 7.44 1ap8A18 ILE 78 HA 0.09 -0.02 0.50 -0.75 4.18 4.00 1ap8A18 ILE 78 HB 0.41 0.13 0.10 -0.04 1.89 2.49 1ap8A18 ILE 78 HG12 0.19 -0.08 -0.12 -0.04 1.49 1.44 1ap8A18 ILE 78 HG13 0.30 0.19 0.08 -0.04 1.21 1.74 1ap8A18 ILE 78 HG23 0.05 -0.03 -0.01 -0.04 0.93 0.90 1ap8A18 ILE 78 HD13 -0.28 -0.04 -0.12 -0.04 0.88 0.40 1ap8A18 GLN 79 H 0.26 0.76 0.20 -0.55 8.47 9.14 1ap8A18 GLN 79 HA 0.12 -0.04 0.37 -0.75 4.36 4.06 1ap8A18 GLN 79 HB2 0.08 0.09 0.13 -0.04 2.15 2.41 1ap8A18 GLN 79 HB3 0.02 -0.07 0.10 -0.04 2.02 2.03 1ap8A18 GLN 79 HG2 0.24 0.04 0.16 -0.04 2.40 2.80 1ap8A18 GLN 79 HG3 0.12 -0.08 -0.03 -0.04 2.39 2.36 1ap8A18 GLN 79 HE21 -0.15 0.00 -0.00 -0.04 6.97 6.77 1ap8A18 GLN 79 HE22 -0.35 -0.04 -0.01 -0.04 7.69 7.24 1ap8A18 ASN 80 H 0.09 0.27 -0.83 -0.55 8.53 7.51 1ap8A18 ASN 80 HA 0.03 0.02 0.36 -0.75 4.76 4.42 1ap8A18 ASN 80 HB2 0.03 0.23 0.00 -0.04 2.88 3.10 1ap8A18 ASN 80 HB3 0.02 -0.06 0.03 -0.04 2.79 2.74 1ap8A18 ASN 80 HD21 0.02 -0.06 -0.06 -0.04 7.03 6.89 1ap8A18 ASN 80 HD22 0.01 0.00 -0.02 -0.04 7.74 7.69 1ap8A18 ILE 81 H 0.05 0.89 -0.38 -0.55 8.25 8.26 1ap8A18 ILE 81 HA 0.01 -0.13 0.31 -0.75 4.18 3.62 1ap8A18 ILE 81 HB 0.03 -0.06 0.15 -0.04 1.89 1.97 1ap8A18 ILE 81 HG12 0.04 0.23 -0.72 -0.04 1.49 1.00 1ap8A18 ILE 81 HG13 0.02 0.11 -0.41 -0.04 1.21 0.89 1ap8A18 ILE 81 HG23 0.06 -0.03 0.02 -0.04 0.93 0.93 1ap8A18 ILE 81 HD13 0.03 -0.04 -0.03 -0.04 0.88 0.79 1ap8A18 PRO 82 HA -0.01 0.20 0.39 -0.51 4.44 4.51 1ap8A18 PRO 82 HB2 0.00 -0.06 -0.09 -0.04 2.28 2.09 1ap8A18 PRO 82 HB3 0.01 0.13 -0.07 -0.04 2.02 2.05 1ap8A18 PRO 82 HG2 -0.21 -0.03 -0.10 -0.04 2.03 1.65 1ap8A18 PRO 82 HG3 0.00 0.05 -0.11 -0.04 2.03 1.93 1ap8A18 PRO 82 HD2 -0.16 -0.10 0.04 -0.04 3.68 3.42 1ap8A18 PRO 82 HD3 -0.03 0.08 -0.48 -0.04 3.65 3.18 1ap8A18 GLU 83 H -0.11 0.17 -0.18 -0.55 8.60 7.93 1ap8A18 GLU 83 HA -0.08 0.10 0.47 -0.75 4.29 4.02 1ap8A18 GLU 83 HB2 -0.12 0.01 -0.00 -0.04 2.09 1.94 1ap8A18 GLU 83 HB3 -0.18 -0.07 -0.03 -0.04 1.99 1.67 1ap8A18 GLU 83 HG2 -0.53 -0.02 -0.09 -0.04 2.34 1.66 1ap8A18 GLU 83 HG3 -0.46 -0.01 -0.11 -0.04 2.34 1.72 1ap8A18 PRO 84 HA 0.07 -0.11 0.43 -0.51 4.44 4.32 1ap8A18 PRO 84 HB2 0.05 0.23 0.14 -0.04 2.28 2.66 1ap8A18 PRO 84 HB3 0.03 -0.26 0.04 -0.04 2.02 1.78 1ap8A18 PRO 84 HG2 0.03 0.28 -0.13 -0.04 2.03 2.16 1ap8A18 PRO 84 HG3 0.02 -0.00 -0.03 -0.04 2.03 1.97 1ap8A18 PRO 84 HD2 -0.02 0.06 -0.72 -0.04 3.68 2.97 1ap8A18 PRO 84 HD3 -0.03 0.02 -0.03 -0.04 3.65 3.57 1ap8A18 HIS 85 H 0.14 0.76 -0.39 -0.55 8.41 8.37 1ap8A18 HIS 85 HA 0.01 0.01 0.22 -0.75 4.63 4.12 1ap8A18 HIS 85 HB2 0.02 -0.23 -0.71 -0.04 3.26 2.30 1ap8A18 HIS 85 HB3 0.01 0.11 0.25 -0.04 3.20 3.53 1ap8A18 HIS 85 HD2 0.01 -0.01 0.04 -0.04 6.97 6.96 1ap8A18 HIS 85 HE1 -0.00 -0.02 0.01 -0.04 7.75 7.69 1ap8A18 GLU 86 H 0.02 0.11 -0.36 -0.55 8.60 7.82 1ap8A18 GLU 86 HA -0.01 0.16 0.81 -0.75 4.29 4.50 1ap8A18 GLU 86 HB2 0.02 -0.17 -0.24 -0.04 2.09 1.65 1ap8A18 GLU 86 HB3 0.00 0.01 0.14 -0.04 1.99 2.11 1ap8A18 GLU 86 HG2 0.03 0.04 -0.11 -0.04 2.34 2.25 1ap8A18 GLU 86 HG3 0.02 0.03 0.01 -0.04 2.34 2.37 1ap8A18 LEU 87 H -0.02 -0.01 0.09 -0.55 8.37 7.89 1ap8A18 LEU 87 HA -0.00 0.20 0.89 -0.75 4.35 4.68 1ap8A18 LEU 87 HB2 0.04 -0.02 0.11 -0.04 1.64 1.73 1ap8A18 LEU 87 HB3 0.01 -0.06 0.06 -0.04 1.64 1.60 1ap8A18 LEU 87 HG 0.06 0.24 -0.13 -0.04 1.64 1.76 1ap8A18 LEU 87 HD13 0.17 -0.06 -0.12 -0.04 0.93 0.88 1ap8A18 LEU 87 HD23 0.03 -0.07 -0.18 -0.04 0.89 0.63 1ap8A18 PRO 88 HA -0.02 -0.00 0.43 -0.51 4.44 4.34 1ap8A18 PRO 88 HB2 0.01 0.11 -0.02 -0.04 2.28 2.34 1ap8A18 PRO 88 HB3 -0.00 -0.02 0.08 -0.04 2.02 2.04 1ap8A18 PRO 88 HG2 0.03 0.07 0.13 -0.04 2.03 2.22 1ap8A18 PRO 88 HG3 0.01 0.01 0.08 -0.04 2.03 2.08 1ap8A18 PRO 88 HD2 0.04 0.09 0.22 -0.04 3.68 3.98 1ap8A18 PRO 88 HD3 0.01 0.14 0.18 -0.04 3.65 3.94 1ap8A18 LEU 89 H -0.02 0.08 0.11 -0.55 8.37 7.99 1ap8A18 LEU 89 HA 0.03 -0.00 0.18 -0.75 4.35 3.80 1ap8A18 LEU 89 HB2 0.01 -0.03 -0.15 -0.04 1.64 1.42 1ap8A18 LEU 89 HB3 0.02 -0.14 -0.49 -0.04 1.64 1.00 1ap8A18 LEU 89 HG -0.05 0.01 0.11 -0.04 1.64 1.67 1ap8A18 LEU 89 HD13 -0.01 0.03 0.13 -0.04 0.93 1.04 1ap8A18 LEU 89 HD23 0.05 0.02 0.05 -0.04 0.89 0.97 1ap8A18 LYS 90 H 0.03 -0.11 -0.63 -0.55 8.42 7.16 1ap8A18 LYS 90 HA 0.04 0.10 0.54 -0.75 4.32 4.25 1ap8A18 LYS 90 HB2 0.03 0.27 -0.22 -0.04 1.87 1.91 1ap8A18 LYS 90 HB3 0.04 -0.04 0.15 -0.04 1.79 1.90 1ap8A18 LYS 90 HG2 0.02 -0.27 0.08 -0.04 1.46 1.25 1ap8A18 LYS 90 HG3 0.02 -0.01 -0.42 -0.04 1.46 1.00 1ap8A18 LYS 90 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.62 1ap8A18 LYS 90 HD3 0.02 0.04 -0.06 -0.04 1.68 1.64 1ap8A18 LYS 90 HE2 0.02 0.11 0.06 -0.04 2.99 3.15 1ap8A18 LYS 90 HE3 0.01 -0.07 0.05 -0.04 2.99 2.95 1ap8A18 SER 91 H 0.08 -0.29 -0.71 -0.55 8.46 6.99 1ap8A18 SER 91 HA 0.09 0.22 0.66 -0.75 4.49 4.71 1ap8A18 SER 91 HB2 0.20 0.04 0.15 -0.04 3.95 4.30 1ap8A18 SER 91 HB3 0.11 0.27 0.05 -0.04 3.93 4.32 1ap8A18 ASP 92 H 0.10 0.57 0.21 -0.55 8.40 8.73 1ap8A18 ASP 92 HA 0.30 0.23 0.74 -0.75 4.63 5.15 1ap8A18 ASP 92 HB2 0.20 -0.02 -0.24 -0.04 2.71 2.61 1ap8A18 ASP 92 HB3 0.39 -0.12 0.03 -0.04 2.70 2.97 1ap8A18 TYR 93 H 0.37 0.54 0.32 -0.55 8.29 8.98 1ap8A18 TYR 93 HA -0.09 0.11 1.02 -0.75 4.56 4.85 1ap8A18 TYR 93 HB2 0.10 -0.10 0.07 -0.04 3.06 3.09 1ap8A18 TYR 93 HB3 0.12 0.02 -0.04 -0.04 2.98 3.04 1ap8A18 TYR 93 HD2 0.07 -0.13 -0.33 -0.04 7.15 6.71 1ap8A18 TYR 93 HE2 -0.07 0.01 -0.04 -0.04 6.85 6.71 1ap8A18 HIS 94 H -0.26 0.65 0.27 -0.55 8.41 8.52 1ap8A18 HIS 94 HA -0.06 0.15 1.14 -0.75 4.63 5.12 1ap8A18 HIS 94 HB2 -0.11 0.02 0.18 -0.04 3.26 3.31 1ap8A18 HIS 94 HB3 0.12 -0.04 0.17 -0.04 3.20 3.41 1ap8A18 HIS 94 HD2 0.39 -0.01 -0.04 -0.04 6.97 7.26 1ap8A18 HIS 94 HE1 0.31 0.09 0.02 -0.04 7.75 8.13 1ap8A18 VAL 95 H -0.41 0.43 0.23 -0.55 8.24 7.95 1ap8A18 VAL 95 HA -0.76 0.42 1.03 -0.75 4.13 4.06 1ap8A18 VAL 95 HB -0.26 -0.09 -0.05 -0.04 2.12 1.67 1ap8A18 VAL 95 HG13 -0.69 -0.03 -0.08 -0.04 0.97 0.13 1ap8A18 VAL 95 HG23 -0.44 0.08 -0.00 -0.04 0.95 0.55 1ap8A18 PHE 96 H -0.82 0.41 0.37 -0.55 8.34 7.75 1ap8A18 PHE 96 HA -0.03 0.09 0.59 -0.75 4.62 4.51 1ap8A18 PHE 96 HB2 0.10 0.04 0.18 -0.04 3.15 3.43 1ap8A18 PHE 96 HB3 -0.00 -0.08 0.38 -0.04 3.06 3.32 1ap8A18 PHE 96 HD2 -0.20 0.10 -0.21 -0.04 7.28 6.92 1ap8A18 PHE 96 HE2 -0.09 0.14 -0.07 -0.04 7.38 7.32 1ap8A18 PHE 96 HZ 0.59 -0.01 -0.03 -0.04 7.32 7.82 1ap8A18 ARG 97 H 0.23 0.28 0.27 -0.55 8.46 8.69 1ap8A18 ARG 97 HA 0.17 -0.00 0.12 -0.75 4.34 3.88 1ap8A18 ARG 97 HB2 0.10 -0.22 -0.30 -0.04 1.90 1.45 1ap8A18 ARG 97 HB3 0.11 0.13 -0.01 -0.04 1.80 1.99 1ap8A18 ARG 97 HG2 0.17 -0.12 0.18 -0.04 1.67 1.86 1ap8A18 ARG 97 HG3 -0.11 -0.05 0.25 -0.04 1.67 1.73 1ap8A18 ARG 97 HD2 0.16 0.10 0.10 -0.04 3.22 3.54 1ap8A18 ARG 97 HD3 0.36 -0.04 0.10 -0.04 3.22 3.60 1ap8A18 ASN 98 H 0.17 0.03 0.18 -0.55 8.53 8.36 1ap8A18 ASN 98 HA 0.10 0.07 0.43 -0.75 4.76 4.61 1ap8A18 ASN 98 HB2 0.07 0.10 0.07 -0.04 2.88 3.08 1ap8A18 ASN 98 HB3 0.13 -0.05 0.13 -0.04 2.79 2.96 1ap8A18 ASN 98 HD21 0.06 -0.02 0.00 -0.04 7.03 7.03 1ap8A18 ASN 98 HD22 0.06 0.07 -0.06 -0.04 7.74 7.77 1ap8A18 ASP 99 H 0.08 -0.24 -0.60 -0.55 8.40 7.09 1ap8A18 ASP 99 HA 0.03 0.24 0.99 -0.75 4.63 5.14 1ap8A18 ASP 99 HB2 0.03 -0.20 0.10 -0.04 2.71 2.60 1ap8A18 ASP 99 HB3 -0.00 0.02 -0.05 -0.04 2.70 2.63 1ap8A18 VAL 100 H 0.05 -0.20 -0.06 -0.55 8.24 7.49 1ap8A18 VAL 100 HA 0.03 0.29 0.86 -0.75 4.13 4.55 1ap8A18 VAL 100 HB -0.04 0.07 -0.11 -0.04 2.12 2.00 1ap8A18 VAL 100 HG13 -0.04 -0.04 -0.02 -0.04 0.97 0.83 1ap8A18 VAL 100 HG23 -0.02 0.00 -0.09 -0.04 0.95 0.81 1ap8A18 ARG 101 H 0.08 -0.04 -0.00 -0.55 8.46 7.94 1ap8A18 ARG 101 HA 0.29 0.07 0.43 -0.75 4.34 4.37 1ap8A18 ARG 101 HB2 0.16 0.33 0.14 -0.04 1.90 2.49 1ap8A18 ARG 101 HB3 0.14 -0.09 -0.30 -0.04 1.80 1.50 1ap8A18 ARG 101 HG2 0.23 -0.04 -0.37 -0.04 1.67 1.46 1ap8A18 ARG 101 HG3 0.37 -0.01 -0.06 -0.04 1.67 1.92 1ap8A18 ARG 101 HD2 0.14 0.00 -0.04 -0.04 3.22 3.29 1ap8A18 ARG 101 HD3 0.11 0.02 -0.07 -0.04 3.22 3.24 1ap8A18 PRO 102 HA 0.22 0.16 0.35 -0.51 4.44 4.66 1ap8A18 PRO 102 HB2 0.14 -0.06 0.08 -0.04 2.28 2.40 1ap8A18 PRO 102 HB3 0.11 0.13 0.07 -0.04 2.02 2.29 1ap8A18 PRO 102 HG2 0.06 -0.27 0.03 -0.04 2.03 1.82 1ap8A18 PRO 102 HG3 0.06 0.19 0.02 -0.04 2.03 2.25 1ap8A18 PRO 102 HD2 0.09 -0.09 0.11 -0.04 3.68 3.75 1ap8A18 PRO 102 HD3 0.12 0.24 0.05 -0.04 3.65 4.03 1ap8A18 GLU 103 H 0.15 -0.06 0.20 -0.55 8.60 8.35 1ap8A18 GLU 103 HA 0.56 0.23 0.33 -0.75 4.29 4.65 1ap8A18 GLU 103 HB2 0.40 0.18 -0.76 -0.04 2.09 1.88 1ap8A18 GLU 103 HB3 0.49 -0.17 -0.05 -0.04 1.99 2.22 1ap8A18 GLU 103 HG2 0.78 -0.04 0.06 -0.04 2.34 3.10 1ap8A18 GLU 103 HG3 0.95 -0.01 0.19 -0.04 2.34 3.42 1ap8A18 TRP 104 H 0.79 0.33 0.10 -0.55 7.97 8.64 1ap8A18 TRP 104 HA -0.73 0.03 0.26 -0.75 4.62 3.42 1ap8A18 TRP 104 HB2 0.50 0.07 0.03 -0.04 3.23 3.80 1ap8A18 TRP 104 HB3 0.36 -0.00 0.12 -0.04 3.23 3.67 1ap8A18 TRP 104 HD1 -0.06 -0.06 -0.53 -0.04 7.22 6.53 1ap8A18 TRP 104 HE1 -0.20 0.01 -0.14 -0.04 10.20 9.82 1ap8A18 TRP 104 HE3 0.08 -0.02 -0.09 -0.04 7.59 7.52 1ap8A18 TRP 104 HZ2 -0.20 0.00 -0.07 -0.04 7.44 7.14 1ap8A18 TRP 104 HZ3 -0.12 0.02 -0.10 -0.04 7.13 6.88 1ap8A18 TRP 104 HH2 -0.17 0.01 -0.08 -0.04 7.19 6.92 1ap8A18 GLU 105 H 0.44 -0.08 -0.93 -0.55 8.60 7.48 1ap8A18 GLU 105 HA 0.02 0.23 0.52 -0.75 4.29 4.31 1ap8A18 GLU 105 HB2 0.40 -0.04 -0.05 -0.04 2.09 2.36 1ap8A18 GLU 105 HB3 0.21 -0.04 -0.09 -0.04 1.99 2.03 1ap8A18 GLU 105 HG2 0.09 0.03 -0.00 -0.04 2.34 2.41 1ap8A18 GLU 105 HG3 0.12 0.06 0.03 -0.04 2.34 2.51 1ap8A18 ASP 106 H -0.01 0.76 0.05 -0.55 8.40 8.65 1ap8A18 ASP 106 HA -0.07 0.28 0.70 -0.75 4.63 4.78 1ap8A18 ASP 106 HB2 0.06 -0.24 0.04 -0.04 2.71 2.53 1ap8A18 ASP 106 HB3 0.01 0.04 0.02 -0.04 2.70 2.73 1ap8A18 GLU 107 H -0.09 0.42 0.38 -0.55 8.60 8.76 1ap8A18 GLU 107 HA -0.17 0.00 0.32 -0.75 4.29 3.68 1ap8A18 GLU 107 HB2 -0.43 -0.08 -0.44 -0.04 2.09 1.10 1ap8A18 GLU 107 HB3 -0.43 0.04 -0.23 -0.04 1.99 1.33 1ap8A18 GLU 107 HG2 0.01 -0.21 -0.28 -0.04 2.34 1.81 1ap8A18 GLU 107 HG3 0.08 0.11 -0.57 -0.04 2.34 1.92 1ap8A18 ALA 108 H -0.62 0.16 -0.55 -0.55 8.40 6.84 1ap8A18 ALA 108 HA -0.88 0.03 0.35 -0.75 4.34 3.08 1ap8A18 ALA 108 HB3 -0.77 0.07 -0.08 -0.04 1.41 0.59 1ap8A18 ASN 109 H -0.26 -0.07 -0.45 -0.55 8.53 7.21 1ap8A18 ASN 109 HA 0.02 0.06 0.22 -0.75 4.76 4.30 1ap8A18 ASN 109 HB2 -0.09 0.03 0.22 -0.04 2.88 3.00 1ap8A18 ASN 109 HB3 -0.04 -0.00 0.02 -0.04 2.79 2.73 1ap8A18 ASN 109 HD21 -0.17 -0.49 -0.57 -0.04 7.03 5.77 1ap8A18 ASN 109 HD22 -0.12 0.37 0.06 -0.04 7.74 8.00 1ap8A18 ALA 110 H -0.19 0.18 -0.86 -0.55 8.40 6.98 1ap8A18 ALA 110 HA -0.09 0.12 0.48 -0.75 4.34 4.10 1ap8A18 ALA 110 HB3 -0.09 -0.01 -0.02 -0.04 1.41 1.25 1ap8A18 LYS 111 H -0.21 0.42 0.03 -0.55 8.42 8.10 1ap8A18 LYS 111 HA -0.11 -0.08 0.25 -0.75 4.32 3.62 1ap8A18 LYS 111 HB2 -0.07 -0.27 -0.06 -0.04 1.87 1.43 1ap8A18 LYS 111 HB3 -0.12 -0.02 -0.01 -0.04 1.79 1.60 1ap8A18 LYS 111 HG2 -0.39 0.10 0.19 -0.04 1.46 1.32 1ap8A18 LYS 111 HG3 -0.24 -0.13 -0.17 -0.04 1.46 0.88 1ap8A18 LYS 111 HD2 -0.07 -0.09 0.24 -0.04 1.69 1.73 1ap8A18 LYS 111 HD3 -0.95 -0.08 -0.15 -0.04 1.68 0.46 1ap8A18 LYS 111 HE2 -0.38 -0.03 -0.18 -0.04 2.99 2.35 1ap8A18 LYS 111 HE3 -1.57 -0.11 -0.16 -0.04 2.99 1.10 1ap8A18 GLY 112 H -0.27 0.55 -0.39 -0.55 8.43 7.78 1ap8A18 GLY 112 HA2 -0.98 0.03 0.23 -0.51 4.01 2.79 1ap8A18 GLY 112 HA3 -0.48 0.20 0.50 -0.51 4.01 3.72 1ap8A18 GLY 113 H -0.21 0.30 -0.58 -0.55 8.43 7.40 1ap8A18 GLY 113 HA2 -0.01 0.16 1.03 -0.51 4.01 4.69 1ap8A18 GLY 113 HA3 -0.33 -0.10 0.35 -0.51 4.01 3.41 1ap8A18 LYS 114 H 0.29 0.84 0.29 -0.55 8.42 9.29 1ap8A18 LYS 114 HA 0.48 0.11 0.90 -0.75 4.32 5.05 1ap8A18 LYS 114 HB2 -0.04 -0.07 -0.25 -0.04 1.87 1.47 1ap8A18 LYS 114 HB3 0.26 0.12 0.03 -0.04 1.79 2.16 1ap8A18 LYS 114 HG2 0.59 0.11 -0.20 -0.04 1.46 1.91 1ap8A18 LYS 114 HG3 0.39 -0.08 -0.14 -0.04 1.46 1.58 1ap8A18 LYS 114 HD2 -0.11 0.02 -0.19 -0.04 1.69 1.38 1ap8A18 LYS 114 HD3 0.13 -0.03 -0.15 -0.04 1.68 1.59 1ap8A18 LYS 114 HE2 -0.14 -0.01 -0.16 -0.04 2.99 2.64 1ap8A18 LYS 114 HE3 0.15 0.07 -0.19 -0.04 2.99 2.98 1ap8A18 TRP 115 H 0.55 0.67 0.23 -0.55 7.97 8.87 1ap8A18 TRP 115 HA 0.21 0.04 0.68 -0.75 4.62 4.81 1ap8A18 TRP 115 HB2 0.21 0.15 0.29 -0.04 3.23 3.84 1ap8A18 TRP 115 HB3 0.25 0.00 0.06 -0.04 3.23 3.51 1ap8A18 TRP 115 HD1 0.47 0.02 -0.06 -0.04 7.22 7.60 1ap8A18 TRP 115 HE1 0.37 -0.08 -0.36 -0.04 10.20 10.09 1ap8A18 TRP 115 HE3 0.31 0.09 -0.86 -0.04 7.59 7.09 1ap8A18 TRP 115 HZ2 0.21 -0.05 -0.05 -0.04 7.44 7.51 1ap8A18 TRP 115 HZ3 0.27 0.07 -0.21 -0.04 7.13 7.22 1ap8A18 TRP 115 HH2 0.15 0.11 -0.07 -0.04 7.19 7.33 1ap8A18 SER 116 H 0.02 0.16 0.21 -0.55 8.46 8.30 1ap8A18 SER 116 HA -0.30 0.32 0.72 -0.75 4.49 4.48 1ap8A18 SER 116 HB2 0.01 0.07 -0.36 -0.04 3.95 3.63 1ap8A18 SER 116 HB3 -0.08 -0.09 -0.01 -0.04 3.93 3.70 1ap8A18 PHE 117 H -0.66 0.57 0.29 -0.55 8.34 7.98 1ap8A18 PHE 117 HA -0.12 0.02 0.72 -0.75 4.62 4.48 1ap8A18 PHE 117 HB2 -0.21 -0.16 0.22 -0.04 3.15 2.95 1ap8A18 PHE 117 HB3 -0.01 0.20 0.04 -0.04 3.06 3.24 1ap8A18 PHE 117 HD2 0.22 -0.03 -0.24 -0.04 7.28 7.18 1ap8A18 PHE 117 HE2 0.26 -0.06 -0.10 -0.04 7.38 7.45 1ap8A18 PHE 117 HZ 0.27 -0.04 -0.14 -0.04 7.32 7.38 1ap8A18 GLN 118 H -0.01 0.08 -0.03 -0.55 8.47 7.96 1ap8A18 GLN 118 HA -0.15 0.17 0.62 -0.75 4.36 4.24 1ap8A18 GLN 118 HB2 -0.05 0.01 -0.07 -0.04 2.15 2.00 1ap8A18 GLN 118 HB3 -0.05 -0.09 0.09 -0.04 2.02 1.93 1ap8A18 GLN 118 HG2 -0.08 -0.03 -0.32 -0.04 2.40 1.94 1ap8A18 GLN 118 HG3 -0.07 0.08 -0.10 -0.04 2.39 2.26 1ap8A18 GLN 118 HE21 -0.03 0.07 -0.05 -0.04 6.97 6.91 1ap8A18 GLN 118 HE22 -0.01 -0.00 -0.01 -0.04 7.69 7.63 1ap8A18 LEU 119 H -0.18 0.68 0.22 -0.55 8.37 8.53 1ap8A18 LEU 119 HA -0.12 0.15 0.92 -0.75 4.35 4.54 1ap8A18 LEU 119 HB2 -0.21 0.09 0.18 -0.04 1.64 1.66 1ap8A18 LEU 119 HB3 -0.11 -0.15 0.08 -0.04 1.64 1.42 1ap8A18 LEU 119 HG -0.17 -0.02 -0.82 -0.04 1.64 0.59 1ap8A18 LEU 119 HD13 -0.46 -0.01 -0.17 -0.04 0.93 0.25 1ap8A18 LEU 119 HD23 -0.03 0.00 -0.06 -0.04 0.89 0.77 1ap8A18 ARG 120 H -0.10 0.16 0.07 -0.55 8.46 8.03 1ap8A18 ARG 120 HA -0.06 0.10 0.35 -0.75 4.34 3.97 1ap8A18 ARG 120 HB2 -0.05 0.08 0.01 -0.04 1.90 1.90 1ap8A18 ARG 120 HB3 -0.06 0.03 0.09 -0.04 1.80 1.81 1ap8A18 ARG 120 HG2 -0.07 0.04 -0.01 -0.04 1.67 1.59 1ap8A18 ARG 120 HG3 -0.08 -0.25 0.06 -0.04 1.67 1.36 1ap8A18 ARG 120 HD2 -0.09 -0.05 -0.33 -0.04 3.22 2.71 1ap8A18 ARG 120 HD3 -0.06 0.15 -0.43 -0.04 3.22 2.84 1ap8A18 GLY 121 H -0.09 -0.06 -0.36 -0.55 8.43 7.38 1ap8A18 GLY 121 HA2 -0.06 -0.07 0.28 -0.51 4.01 3.65 1ap8A18 GLY 121 HA3 -0.04 0.16 0.58 -0.51 4.01 4.20 1ap8A18 LYS 122 H -0.13 0.13 0.10 -0.55 8.42 7.97 1ap8A18 LYS 122 HA -0.32 0.24 0.92 -0.75 4.32 4.41 1ap8A18 LYS 122 HB2 -0.09 -0.14 -0.00 -0.04 1.87 1.59 1ap8A18 LYS 122 HB3 -0.07 0.07 -0.02 -0.04 1.79 1.74 1ap8A18 LYS 122 HG2 -0.12 0.02 0.12 -0.04 1.46 1.44 1ap8A18 LYS 122 HG3 -0.09 0.02 -0.11 -0.04 1.46 1.24 1ap8A18 LYS 122 HD2 -0.04 0.10 0.02 -0.04 1.69 1.73 1ap8A18 LYS 122 HD3 -0.04 -0.02 0.04 -0.04 1.68 1.62 1ap8A18 LYS 122 HE2 -0.04 -0.06 -0.02 -0.04 2.99 2.82 1ap8A18 LYS 122 HE3 -0.02 0.06 0.02 -0.04 2.99 3.00 1ap8A18 GLY 123 H -0.15 0.25 0.06 -0.55 8.43 8.04 1ap8A18 GLY 123 HA2 0.05 0.05 0.66 -0.51 4.01 4.26 1ap8A18 GLY 123 HA3 0.04 0.03 0.22 -0.51 4.01 3.80 1ap8A18 ALA 124 H -0.02 0.14 0.08 -0.55 8.40 8.05 1ap8A18 ALA 124 HA 0.02 0.13 0.38 -0.75 4.34 4.12 1ap8A18 ALA 124 HB3 0.01 0.02 0.09 -0.04 1.41 1.49 1ap8A18 ASP 125 H 0.04 -0.13 -0.46 -0.55 8.40 7.30 1ap8A18 ASP 125 HA 0.03 0.12 0.34 -0.75 4.63 4.37 1ap8A18 ASP 125 HB2 0.03 -0.05 -0.51 -0.04 2.71 2.13 1ap8A18 ASP 125 HB3 0.03 -0.07 0.12 -0.04 2.70 2.75 1ap8A18 ILE 126 H 0.06 0.06 -0.01 -0.55 8.25 7.80 1ap8A18 ILE 126 HA 0.10 0.25 0.53 -0.75 4.18 4.30 1ap8A18 ILE 126 HB 0.22 0.02 0.03 -0.04 1.89 2.12 1ap8A18 ILE 126 HG12 0.11 -0.21 0.18 -0.04 1.49 1.53 1ap8A18 ILE 126 HG13 0.22 0.02 -0.09 -0.04 1.21 1.32 1ap8A18 ILE 126 HG23 0.08 0.00 0.01 -0.04 0.93 0.97 1ap8A18 ILE 126 HD13 0.18 0.04 0.09 -0.04 0.88 1.15 1ap8A18 ASP 127 H 0.02 0.17 -0.04 -0.55 8.40 8.00 1ap8A18 ASP 127 HA -0.35 0.06 0.26 -0.75 4.63 3.84 1ap8A18 ASP 127 HB2 -0.05 0.07 -0.10 -0.04 2.71 2.59 1ap8A18 ASP 127 HB3 -0.17 0.04 -0.03 -0.04 2.70 2.50 1ap8A18 GLU 128 H 0.03 0.07 -1.08 -0.55 8.60 7.07 1ap8A18 GLU 128 HA -0.01 0.09 0.45 -0.75 4.29 4.07 1ap8A18 GLU 128 HB2 0.03 0.25 0.02 -0.04 2.09 2.35 1ap8A18 GLU 128 HB3 0.01 0.01 -0.03 -0.04 1.99 1.94 1ap8A18 GLU 128 HG2 0.03 0.01 -0.06 -0.04 2.34 2.28 1ap8A18 GLU 128 HG3 0.03 -0.07 -0.09 -0.04 2.34 2.16 1ap8A18 LEU 129 H 0.06 0.31 -0.09 -0.55 8.37 8.11 1ap8A18 LEU 129 HA -0.00 0.07 0.49 -0.75 4.35 4.15 1ap8A18 LEU 129 HB2 0.12 0.10 0.16 -0.04 1.64 1.98 1ap8A18 LEU 129 HB3 0.07 -0.03 -0.03 -0.04 1.64 1.61 1ap8A18 LEU 129 HG 0.01 -0.02 0.01 -0.04 1.64 1.59 1ap8A18 LEU 129 HD13 0.01 0.03 -0.15 -0.04 0.93 0.78 1ap8A18 LEU 129 HD23 0.04 0.02 0.04 -0.04 0.89 0.96 1ap8A18 TRP 130 H 0.25 0.74 -0.04 -0.55 7.97 8.37 1ap8A18 TRP 130 HA 0.33 0.04 0.28 -0.75 4.62 4.51 1ap8A18 TRP 130 HB2 -0.07 0.02 -0.02 -0.04 3.23 3.11 1ap8A18 TRP 130 HB3 -0.30 0.04 -0.01 -0.04 3.23 2.92 1ap8A18 TRP 130 HD1 -0.33 0.15 -0.17 -0.04 7.22 6.83 1ap8A18 TRP 130 HE1 -0.17 0.01 -0.17 -0.04 10.20 9.82 1ap8A18 TRP 130 HE3 0.19 0.03 -0.05 -0.04 7.59 7.72 1ap8A18 TRP 130 HZ2 -0.10 -0.05 -0.15 -0.04 7.44 7.11 1ap8A18 TRP 130 HZ3 -0.40 -0.03 -0.29 -0.04 7.13 6.37 1ap8A18 TRP 130 HH2 -0.23 0.11 -0.28 -0.04 7.19 6.75 1ap8A18 LEU 131 H 0.04 0.24 -0.80 -0.55 8.37 7.30 1ap8A18 LEU 131 HA -0.58 0.03 0.51 -0.75 4.35 3.56 1ap8A18 LEU 131 HB2 -0.09 0.24 0.15 -0.04 1.64 1.90 1ap8A18 LEU 131 HB3 -0.34 -0.03 -0.03 -0.04 1.64 1.21 1ap8A18 LEU 131 HG 0.20 -0.06 -0.10 -0.04 1.64 1.64 1ap8A18 LEU 131 HD13 0.06 0.00 -0.04 -0.04 0.93 0.91 1ap8A18 LEU 131 HD23 -0.16 -0.02 -0.09 -0.04 0.89 0.57 1ap8A18 ARG 132 H -0.21 0.57 0.05 -0.55 8.46 8.32 1ap8A18 ARG 132 HA -0.36 -0.02 0.30 -0.75 4.34 3.50 1ap8A18 ARG 132 HB2 -0.13 0.08 0.16 -0.04 1.90 1.97 1ap8A18 ARG 132 HB3 -0.17 -0.02 0.01 -0.04 1.80 1.58 1ap8A18 ARG 132 HG2 -0.31 -0.04 0.05 -0.04 1.67 1.32 1ap8A18 ARG 132 HG3 -0.30 -0.03 0.14 -0.04 1.67 1.45 1ap8A18 ARG 132 HD2 -0.11 -0.04 -0.02 -0.04 3.22 3.00 1ap8A18 ARG 132 HD3 -0.09 0.06 -0.12 -0.04 3.22 3.03 1ap8A18 THR 133 H -0.13 0.31 -0.95 -0.55 8.28 6.96 1ap8A18 THR 133 HA -0.11 0.07 0.53 -0.75 4.39 4.13 1ap8A18 THR 133 HB 0.40 0.07 -0.04 -0.04 4.32 4.71 1ap8A18 THR 133 HG23 -0.32 -0.03 -0.06 -0.04 1.22 0.78 1ap8A18 LEU 134 H -0.36 0.33 -0.06 -0.55 8.37 7.74 1ap8A18 LEU 134 HA -0.26 0.08 0.64 -0.75 4.35 4.06 1ap8A18 LEU 134 HB2 -0.81 0.00 0.32 -0.04 1.64 1.11 1ap8A18 LEU 134 HB3 -0.59 -0.08 0.05 -0.04 1.64 0.98 1ap8A18 LEU 134 HG -0.81 0.10 0.09 -0.04 1.64 0.98 1ap8A18 LEU 134 HD13 -3.23 -0.04 -0.03 -0.04 0.93 -2.42 1ap8A18 LEU 134 HD23 -0.54 -0.03 -0.02 -0.04 0.89 0.26 1ap8A18 LEU 135 H -0.62 0.60 0.13 -0.55 8.37 7.93 1ap8A18 LEU 135 HA -0.71 0.01 0.31 -0.75 4.35 3.21 1ap8A18 LEU 135 HB2 -1.00 -0.03 -0.03 -0.04 1.64 0.54 1ap8A18 LEU 135 HB3 -1.46 -0.02 -0.03 -0.04 1.64 0.09 1ap8A18 LEU 135 HG -0.47 0.08 -0.17 -0.04 1.64 1.04 1ap8A18 LEU 135 HD13 -0.34 -0.00 -0.32 -0.04 0.93 0.22 1ap8A18 LEU 135 HD23 -0.60 -0.05 -0.38 -0.04 0.89 -0.18 1ap8A18 ALA 136 H -0.32 0.30 -0.64 -0.55 8.40 7.20 1ap8A18 ALA 136 HA -0.15 -0.03 0.32 -0.75 4.34 3.73 1ap8A18 ALA 136 HB3 -0.14 0.03 0.06 -0.04 1.41 1.31 1ap8A18 VAL 137 H -0.18 0.25 -0.56 -0.55 8.24 7.19 1ap8A18 VAL 137 HA -0.08 -0.00 0.24 -0.75 4.13 3.53 1ap8A18 VAL 137 HB -0.15 0.16 0.31 -0.04 2.12 2.40 1ap8A18 VAL 137 HG13 -0.11 -0.05 -0.14 -0.04 0.97 0.62 1ap8A18 VAL 137 HG23 -0.03 -0.05 0.03 -0.04 0.95 0.86 1ap8A18 ILE 138 H -0.20 0.34 -0.29 -0.55 8.25 7.55 1ap8A18 ILE 138 HA -0.08 0.14 0.46 -0.75 4.18 3.94 1ap8A18 ILE 138 HB -0.25 -0.05 -0.04 -0.04 1.89 1.50 1ap8A18 ILE 138 HG12 -0.36 0.24 0.14 -0.04 1.49 1.48 1ap8A18 ILE 138 HG13 -0.31 0.03 -0.25 -0.04 1.21 0.63 1ap8A18 ILE 138 HG23 -0.22 0.04 -0.08 -0.04 0.93 0.63 1ap8A18 ILE 138 HD13 -1.39 -0.03 -0.07 -0.04 0.88 -0.64 1ap8A18 GLY 139 H -0.16 0.53 -0.10 -0.55 8.43 8.15 1ap8A18 GLY 139 HA2 0.06 -0.08 0.36 -0.51 4.01 3.84 1ap8A18 GLY 139 HA3 -0.01 0.01 0.24 -0.51 4.01 3.74 1ap8A18 GLU 140 H -0.07 0.85 -0.37 -0.55 8.60 8.46 1ap8A18 GLU 140 HA -0.07 0.11 0.83 -0.75 4.29 4.41 1ap8A18 GLU 140 HB2 -0.06 -0.09 -0.10 -0.04 2.09 1.80 1ap8A18 GLU 140 HB3 -0.07 0.13 0.08 -0.04 1.99 2.09 1ap8A18 GLU 140 HG2 -0.09 -0.05 0.08 -0.04 2.34 2.24 1ap8A18 GLU 140 HG3 -0.11 -0.05 0.08 -0.04 2.34 2.22 1ap8A18 THR 141 H -0.03 0.28 -0.35 -0.55 8.28 7.63 1ap8A18 THR 141 HA -0.04 0.25 0.46 -0.75 4.39 4.31 1ap8A18 THR 141 HB -0.01 0.02 0.16 -0.04 4.32 4.45 1ap8A18 THR 141 HG23 -0.02 -0.04 0.15 -0.04 1.22 1.27 1ap8A18 ILE 142 H -0.05 -0.04 -0.73 -0.55 8.25 6.88 1ap8A18 ILE 142 HA -0.04 0.01 0.25 -0.75 4.18 3.65 1ap8A18 ILE 142 HB -0.09 -0.03 -0.01 -0.04 1.89 1.72 1ap8A18 ILE 142 HG12 -0.07 -0.01 0.02 -0.04 1.49 1.39 1ap8A18 ILE 142 HG13 -0.05 0.03 0.02 -0.04 1.21 1.17 1ap8A18 ILE 142 HG23 -0.08 -0.02 -0.15 -0.04 0.93 0.64 1ap8A18 ILE 142 HD13 -0.12 0.00 0.03 -0.04 0.88 0.75 1ap8A18 ASP 143 H -0.05 0.31 -0.38 -0.55 8.40 7.73 1ap8A18 ASP 143 HA -0.04 -0.03 0.36 -0.75 4.63 4.16 1ap8A18 ASP 143 HB2 -0.05 0.16 0.10 -0.04 2.71 2.88 1ap8A18 ASP 143 HB3 -0.04 -0.15 -0.04 -0.04 2.70 2.43 1ap8A18 GLU 144 H -0.02 0.10 0.20 -0.55 8.60 8.33 1ap8A18 GLU 144 HA -0.02 0.21 0.49 -0.75 4.29 4.22 1ap8A18 GLU 144 HB2 -0.01 -0.06 0.15 -0.04 2.09 2.12 1ap8A18 GLU 144 HB3 -0.01 0.01 0.07 -0.04 1.99 2.02 1ap8A18 GLU 144 HG2 -0.01 0.10 0.06 -0.04 2.34 2.45 1ap8A18 GLU 144 HG3 -0.02 -0.02 0.12 -0.04 2.34 2.39 1ap8A18 ASP 145 H -0.02 0.07 -0.12 -0.55 8.40 7.78 1ap8A18 ASP 145 HA 0.00 0.07 0.51 -0.75 4.63 4.46 1ap8A18 ASP 145 HB2 -0.01 -0.03 0.09 -0.04 2.71 2.71 1ap8A18 ASP 145 HB3 -0.01 0.07 -0.07 -0.04 2.70 2.65 1ap8A18 ASP 146 H -0.02 0.20 -0.66 -0.55 8.40 7.38 1ap8A18 ASP 146 HA -0.02 0.08 0.74 -0.75 4.63 4.67 1ap8A18 ASP 146 HB2 -0.04 0.18 0.06 -0.04 2.71 2.86 1ap8A18 ASP 146 HB3 -0.05 0.14 0.19 -0.04 2.70 2.94 1ap8A18 SER 147 H -0.02 0.05 -0.43 -0.55 8.46 7.52 1ap8A18 SER 147 HA -0.01 0.25 0.92 -0.75 4.49 4.89 1ap8A18 SER 147 HB2 -0.01 -0.07 -0.00 -0.04 3.95 3.83 1ap8A18 SER 147 HB3 -0.01 0.21 0.02 -0.04 3.93 4.11 1ap8A18 GLN 148 H -0.02 0.10 0.03 -0.55 8.47 8.04 1ap8A18 GLN 148 HA -0.02 0.21 0.48 -0.75 4.36 4.28 1ap8A18 GLN 148 HB2 -0.03 -0.13 0.13 -0.04 2.15 2.08 1ap8A18 GLN 148 HB3 -0.02 0.09 0.10 -0.04 2.02 2.15 1ap8A18 GLN 148 HG2 -0.02 0.03 -0.06 -0.04 2.40 2.31 1ap8A18 GLN 148 HG3 -0.03 -0.16 -0.10 -0.04 2.39 2.06 1ap8A18 GLN 148 HE21 0.01 0.11 0.10 -0.04 6.97 7.15 1ap8A18 GLN 148 HE22 0.00 -0.03 0.04 -0.04 7.69 7.67 1ap8A18 ILE 149 H -0.02 0.12 -0.82 -0.55 8.25 6.98 1ap8A18 ILE 149 HA -0.02 -0.11 0.82 -0.75 4.18 4.12 1ap8A18 ILE 149 HB -0.02 0.11 -0.14 -0.04 1.89 1.80 1ap8A18 ILE 149 HG12 -0.01 0.08 0.02 -0.04 1.49 1.53 1ap8A18 ILE 149 HG13 -0.02 0.05 0.07 -0.04 1.21 1.27 1ap8A18 ILE 149 HG23 -0.01 0.04 -0.10 -0.04 0.93 0.82 1ap8A18 ILE 149 HD13 -0.01 -0.02 -0.24 -0.04 0.88 0.56 1ap8A18 ASN 150 H 0.05 0.26 0.20 -0.55 8.53 8.49 1ap8A18 ASN 150 HA 0.04 0.26 0.78 -0.75 4.76 5.09 1ap8A18 ASN 150 HB2 0.01 0.12 -0.06 -0.04 2.88 2.91 1ap8A18 ASN 150 HB3 0.01 -0.09 -0.37 -0.04 2.79 2.31 1ap8A18 ASN 150 HD21 0.22 -0.10 -0.28 -0.04 7.03 6.83 1ap8A18 ASN 150 HD22 0.24 -0.01 -0.24 -0.04 7.74 7.69 1ap8A18 GLY 151 H 0.15 0.25 0.23 -0.55 8.43 8.51 1ap8A18 GLY 151 HA2 0.18 0.14 0.58 -0.51 4.01 4.40 1ap8A18 GLY 151 HA3 0.38 -0.01 0.38 -0.51 4.01 4.25 1ap8A18 VAL 152 H 0.21 0.47 0.33 -0.55 8.24 8.70 1ap8A18 VAL 152 HA -0.21 0.02 1.11 -0.75 4.13 4.31 1ap8A18 VAL 152 HB -0.21 0.06 0.13 -0.04 2.12 2.05 1ap8A18 VAL 152 HG13 -0.30 -0.01 -0.14 -0.04 0.97 0.49 1ap8A18 VAL 152 HG23 -0.05 -0.03 0.07 -0.04 0.95 0.90 1ap8A18 VAL 153 H 0.17 0.63 0.48 -0.55 8.24 8.97 1ap8A18 VAL 153 HA 0.17 0.19 1.01 -0.75 4.13 4.74 1ap8A18 VAL 153 HB -0.46 0.03 0.07 -0.04 2.12 1.72 1ap8A18 VAL 153 HG13 0.02 -0.02 -0.06 -0.04 0.97 0.88 1ap8A18 VAL 153 HG23 -1.20 0.01 -0.17 -0.04 0.95 -0.45 1ap8A18 LEU 154 H 0.40 0.42 0.41 -0.55 8.37 9.06 1ap8A18 LEU 154 HA -0.09 0.06 1.05 -0.75 4.35 4.62 1ap8A18 LEU 154 HB2 -0.13 0.02 -0.04 -0.04 1.64 1.45 1ap8A18 LEU 154 HB3 0.27 0.07 0.20 -0.04 1.64 2.15 1ap8A18 LEU 154 HG 0.13 0.02 0.03 -0.04 1.64 1.78 1ap8A18 LEU 154 HD13 -0.34 -0.01 -0.08 -0.04 0.93 0.47 1ap8A18 LEU 154 HD23 0.27 -0.02 -0.39 -0.04 0.89 0.71 1ap8A18 SER 155 H 0.06 0.63 0.35 -0.55 8.46 8.96 1ap8A18 SER 155 HA 0.18 0.27 0.83 -0.75 4.49 5.02 1ap8A18 SER 155 HB2 0.04 0.03 -0.01 -0.04 3.95 3.97 1ap8A18 SER 155 HB3 0.16 0.02 0.05 -0.04 3.93 4.12 1ap8A18 ILE 156 H 0.12 0.39 0.07 -0.55 8.25 8.28 1ap8A18 ILE 156 HA -0.01 0.02 0.90 -0.75 4.18 4.33 1ap8A18 ILE 156 HB 0.08 -0.07 0.05 -0.04 1.89 1.91 1ap8A18 ILE 156 HG12 0.08 -0.04 -0.03 -0.04 1.49 1.46 1ap8A18 ILE 156 HG13 0.10 -0.02 -0.09 -0.04 1.21 1.16 1ap8A18 ILE 156 HG23 0.05 -0.01 0.04 -0.04 0.93 0.97 1ap8A18 ILE 156 HD13 0.08 0.03 0.05 -0.04 0.88 0.99 1ap8A18 ARG 157 H 0.01 0.19 0.03 -0.55 8.46 8.14 1ap8A18 ARG 157 HA 0.02 0.20 0.91 -0.75 4.34 4.71 1ap8A18 ARG 157 HB2 -0.02 0.42 -0.10 -0.04 1.90 2.16 1ap8A18 ARG 157 HB3 -0.01 -0.12 -0.08 -0.04 1.80 1.55 1ap8A18 ARG 157 HG2 0.00 -0.09 0.07 -0.04 1.67 1.61 1ap8A18 ARG 157 HG3 0.01 0.16 0.04 -0.04 1.67 1.84 1ap8A18 ARG 157 HD2 -0.02 0.02 -0.06 -0.04 3.22 3.12 1ap8A18 ARG 157 HD3 -0.01 -0.03 -0.05 -0.04 3.22 3.08 1ap8A18 LYS 158 H 0.01 0.20 0.13 -0.55 8.42 8.21 1ap8A18 LYS 158 HA 0.01 0.04 0.37 -0.75 4.32 3.99 1ap8A18 LYS 158 HB2 0.01 -0.04 0.17 -0.04 1.87 1.96 1ap8A18 LYS 158 HB3 0.01 0.08 0.00 -0.04 1.79 1.84 1ap8A18 LYS 158 HG2 0.01 -0.02 0.06 -0.04 1.46 1.47 1ap8A18 LYS 158 HG3 0.01 0.02 0.05 -0.04 1.46 1.49 1ap8A18 LYS 158 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 1ap8A18 LYS 158 HD3 0.00 0.01 0.07 -0.04 1.68 1.72 1ap8A18 LYS 158 HE2 0.00 0.02 0.01 -0.04 2.99 2.98 1ap8A18 LYS 158 HE3 0.00 -0.00 -0.00 -0.04 2.99 2.95 1ap8A18 GLY 159 H 0.00 0.03 -0.33 -0.55 8.43 7.58 1ap8A18 GLY 159 HA2 0.03 0.20 0.83 -0.51 4.01 4.56 1ap8A18 GLY 159 HA3 0.01 -0.02 0.39 -0.51 4.01 3.88 1ap8A18 GLY 160 H 0.00 0.17 -0.15 -0.55 8.43 7.90 1ap8A18 GLY 160 HA2 -0.05 0.38 0.38 -0.51 4.01 4.20 1ap8A18 GLY 160 HA3 -0.04 -0.02 0.46 -0.51 4.01 3.90 1ap8A18 ASN 161 H -0.08 0.20 0.15 -0.55 8.53 8.26 1ap8A18 ASN 161 HA -0.10 0.01 0.82 -0.75 4.76 4.74 1ap8A18 ASN 161 HB2 -0.10 0.04 0.09 -0.04 2.88 2.87 1ap8A18 ASN 161 HB3 0.01 -0.04 0.17 -0.04 2.79 2.89 1ap8A18 ASN 161 HD21 -0.05 -0.01 -0.04 -0.04 7.03 6.89 1ap8A18 ASN 161 HD22 -0.09 0.06 0.10 -0.04 7.74 7.77 1ap8A18 LYS 162 H -0.32 0.62 0.40 -0.55 8.42 8.56 1ap8A18 LYS 162 HA -0.82 0.24 0.76 -0.75 4.32 3.74 1ap8A18 LYS 162 HB2 -0.25 -0.05 -0.06 -0.04 1.87 1.47 1ap8A18 LYS 162 HB3 -0.22 0.01 -0.14 -0.04 1.79 1.40 1ap8A18 LYS 162 HG2 -0.23 -0.08 -0.39 -0.04 1.46 0.72 1ap8A18 LYS 162 HG3 -0.35 -0.16 0.02 -0.04 1.46 0.92 1ap8A18 LYS 162 HD2 -0.14 -0.15 -0.62 -0.04 1.69 0.73 1ap8A18 LYS 162 HD3 -0.13 -0.04 -0.70 -0.04 1.68 0.77 1ap8A18 LYS 162 HE2 -0.11 0.03 -0.21 -0.04 2.99 2.66 1ap8A18 LYS 162 HE3 -0.12 -0.01 -0.22 -0.04 2.99 2.60 1ap8A18 PHE 163 H -0.70 0.24 0.31 -0.55 8.34 7.63 1ap8A18 PHE 163 HA -0.70 0.07 1.09 -0.75 4.62 4.33 1ap8A18 PHE 163 HB2 -1.15 -0.05 0.08 -0.04 3.15 1.99 1ap8A18 PHE 163 HB3 -4.03 0.12 0.13 -0.04 3.06 -0.76 1ap8A18 PHE 163 HD2 -0.29 0.03 -0.06 -0.04 7.28 6.92 1ap8A18 PHE 163 HE2 -0.16 0.01 -0.13 -0.04 7.38 7.06 1ap8A18 PHE 163 HZ -0.15 0.00 -0.10 -0.04 7.32 7.03 1ap8A18 ALA 164 H -0.10 0.61 0.07 -0.55 8.40 8.43 1ap8A18 ALA 164 HA -0.13 0.37 0.89 -0.75 4.34 4.72 1ap8A18 ALA 164 HB3 0.00 -0.02 -0.06 -0.04 1.41 1.29 1ap8A18 LEU 165 H 0.13 0.17 0.03 -0.55 8.37 8.16 1ap8A18 LEU 165 HA -0.06 0.10 0.96 -0.75 4.35 4.59 1ap8A18 LEU 165 HB2 0.36 -0.04 0.06 -0.04 1.64 1.98 1ap8A18 LEU 165 HB3 0.20 -0.03 0.01 -0.04 1.64 1.78 1ap8A18 LEU 165 HG -0.38 0.02 0.03 -0.04 1.64 1.26 1ap8A18 LEU 165 HD13 -0.23 -0.00 -0.10 -0.04 0.93 0.56 1ap8A18 LEU 165 HD23 -0.04 0.01 -0.03 -0.04 0.89 0.79 1ap8A18 TRP 166 H 0.02 0.53 0.45 -0.55 7.97 8.43 1ap8A18 TRP 166 HA -0.08 0.34 0.97 -0.75 4.62 5.09 1ap8A18 TRP 166 HB2 -0.01 0.09 0.02 -0.04 3.23 3.29 1ap8A18 TRP 166 HB3 -0.08 -0.01 -0.04 -0.04 3.23 3.06 1ap8A18 TRP 166 HD1 0.04 0.13 -0.37 -0.04 7.22 6.98 1ap8A18 TRP 166 HE1 0.08 0.07 -0.20 -0.04 10.20 10.10 1ap8A18 TRP 166 HE3 -0.45 -0.03 -0.31 -0.04 7.59 6.76 1ap8A18 TRP 166 HZ2 0.29 0.06 -0.10 -0.04 7.44 7.65 1ap8A18 TRP 166 HZ3 -1.15 -0.01 -0.25 -0.04 7.13 5.67 1ap8A18 TRP 166 HH2 0.25 -0.18 -0.05 -0.04 7.19 7.17 1ap8A18 THR 167 H -0.04 0.46 0.29 -0.55 8.28 8.45 1ap8A18 THR 167 HA -0.04 0.06 1.15 -0.75 4.39 4.81 1ap8A18 THR 167 HB -0.16 -0.07 0.12 -0.04 4.32 4.17 1ap8A18 THR 167 HG23 -0.28 0.03 -0.30 -0.04 1.22 0.64 1ap8A18 LYS 168 H -0.03 -0.03 0.15 -0.55 8.42 7.96 1ap8A18 LYS 168 HA -0.06 -0.03 0.25 -0.75 4.32 3.74 1ap8A18 LYS 168 HB2 -0.01 -0.05 -0.29 -0.04 1.87 1.48 1ap8A18 LYS 168 HB3 -0.02 0.07 -0.66 -0.04 1.79 1.13 1ap8A18 LYS 168 HG2 -0.02 0.07 -0.04 -0.04 1.46 1.43 1ap8A18 LYS 168 HG3 -0.04 -0.03 -0.30 -0.04 1.46 1.05 1ap8A18 LYS 168 HD2 -0.05 0.03 0.09 -0.04 1.69 1.73 1ap8A18 LYS 168 HD3 -0.02 -0.04 0.00 -0.04 1.68 1.59 1ap8A18 LYS 168 HE2 -0.02 -0.02 0.01 -0.04 2.99 2.91 1ap8A18 LYS 168 HE3 -0.04 0.02 0.07 -0.04 2.99 3.00 1ap8A18 SER 169 H -0.09 -0.11 -0.40 -0.55 8.46 7.31 1ap8A18 SER 169 HA -0.08 0.32 0.96 -0.75 4.49 4.93 1ap8A18 SER 169 HB2 -0.05 0.06 -0.00 -0.04 3.95 3.92 1ap8A18 SER 169 HB3 -0.06 -0.27 0.06 -0.04 3.93 3.62 1ap8A18 GLU 170 H -0.15 0.02 0.03 -0.55 8.60 7.96 1ap8A18 GLU 170 HA -0.26 -0.15 0.35 -0.75 4.29 3.48 1ap8A18 GLU 170 HB2 -0.16 -0.07 -0.24 -0.04 2.09 1.57 1ap8A18 GLU 170 HB3 -0.22 0.26 0.03 -0.04 1.99 2.02 1ap8A18 GLU 170 HG2 -0.17 0.16 -0.54 -0.04 2.34 1.74 1ap8A18 GLU 170 HG3 -0.10 -0.01 -0.16 -0.04 2.34 2.02 1ap8A18 ASP 171 H -0.08 -0.05 -0.90 -0.55 8.40 6.83 1ap8A18 ASP 171 HA -0.02 0.20 0.40 -0.75 4.63 4.45 1ap8A18 ASP 171 HB2 -0.03 -0.07 0.06 -0.04 2.71 2.62 1ap8A18 ASP 171 HB3 -0.00 -0.15 0.04 -0.04 2.70 2.54 1ap8A18 LYS 172 H -0.07 -0.04 -0.77 -0.55 8.42 6.98 1ap8A18 LYS 172 HA 0.18 -0.10 0.24 -0.75 4.32 3.89 1ap8A18 LYS 172 HB2 0.10 0.41 0.01 -0.04 1.87 2.34 1ap8A18 LYS 172 HB3 0.24 -0.08 0.05 -0.04 1.79 1.97 1ap8A18 LYS 172 HG2 0.43 -0.10 -0.07 -0.04 1.46 1.69 1ap8A18 LYS 172 HG3 0.02 0.01 -0.20 -0.04 1.46 1.25 1ap8A18 LYS 172 HD2 0.09 0.01 -0.03 -0.04 1.69 1.72 1ap8A18 LYS 172 HD3 0.05 0.09 -0.17 -0.04 1.68 1.62 1ap8A18 LYS 172 HE2 0.11 -0.06 -0.05 -0.04 2.99 2.94 1ap8A18 LYS 172 HE3 0.13 -0.03 -0.04 -0.04 2.99 3.01 1ap8A18 GLU 173 H 0.04 0.27 -1.07 -0.55 8.60 7.29 1ap8A18 GLU 173 HA 0.06 0.11 0.43 -0.75 4.29 4.14 1ap8A18 GLU 173 HB2 0.02 0.01 0.08 -0.04 2.09 2.17 1ap8A18 GLU 173 HB3 0.03 0.01 -0.02 -0.04 1.99 1.96 1ap8A18 GLU 173 HG2 0.03 -0.01 0.04 -0.04 2.34 2.35 1ap8A18 GLU 173 HG3 0.02 0.09 0.04 -0.04 2.34 2.45 1ap8A18 PRO 174 HA 0.06 0.15 0.36 -0.51 4.44 4.50 1ap8A18 PRO 174 HB2 0.03 0.08 0.00 -0.04 2.28 2.35 1ap8A18 PRO 174 HB3 0.02 0.09 0.06 -0.04 2.02 2.15 1ap8A18 PRO 174 HG2 -0.01 -0.05 -0.09 -0.04 2.03 1.84 1ap8A18 PRO 174 HG3 -0.00 0.14 0.01 -0.04 2.03 2.14 1ap8A18 PRO 174 HD2 0.02 -0.16 -0.14 -0.04 3.68 3.37 1ap8A18 PRO 174 HD3 0.02 0.24 0.07 -0.04 3.65 3.93 1ap8A18 LEU 175 H 0.13 0.03 -1.04 -0.55 8.37 6.94 1ap8A18 LEU 175 HA 0.26 0.14 0.50 -0.75 4.35 4.50 1ap8A18 LEU 175 HB2 0.62 0.11 0.10 -0.04 1.64 2.43 1ap8A18 LEU 175 HB3 -0.48 0.05 -0.02 -0.04 1.64 1.14 1ap8A18 LEU 175 HG -0.02 -0.14 -0.14 -0.04 1.64 1.30 1ap8A18 LEU 175 HD13 -0.66 0.07 -0.05 -0.04 0.93 0.24 1ap8A18 LEU 175 HD23 -0.14 0.00 -0.24 -0.04 0.89 0.47 1ap8A18 LEU 176 H 0.41 0.80 0.06 -0.55 8.37 9.09 1ap8A18 LEU 176 HA 0.31 -0.05 0.29 -0.75 4.35 4.15 1ap8A18 LEU 176 HB2 0.13 0.23 0.20 -0.04 1.64 2.16 1ap8A18 LEU 176 HB3 0.05 -0.01 0.02 -0.04 1.64 1.65 1ap8A18 LEU 176 HG -0.29 -0.05 0.02 -0.04 1.64 1.28 1ap8A18 LEU 176 HD13 0.26 0.02 0.04 -0.04 0.93 1.21 1ap8A18 LEU 176 HD23 -0.03 0.02 -0.03 -0.04 0.89 0.82 1ap8A18 ARG 177 H 0.21 0.10 -1.17 -0.55 8.46 7.05 1ap8A18 ARG 177 HA 0.09 0.05 0.41 -0.75 4.34 4.13 1ap8A18 ARG 177 HB2 0.11 0.06 -0.00 -0.04 1.90 2.03 1ap8A18 ARG 177 HB3 0.06 -0.02 -0.03 -0.04 1.80 1.77 1ap8A18 ARG 177 HG2 0.04 -0.03 -0.01 -0.04 1.67 1.64 1ap8A18 ARG 177 HG3 0.07 0.17 -0.02 -0.04 1.67 1.85 1ap8A18 ARG 177 HD2 0.04 -0.08 -0.07 -0.04 3.22 3.08 1ap8A18 ARG 177 HD3 0.03 -0.02 -0.03 -0.04 3.22 3.16 1ap8A18 ILE 178 H 0.29 0.36 -0.04 -0.55 8.25 8.30 1ap8A18 ILE 178 HA 0.08 0.03 0.48 -0.75 4.18 4.02 1ap8A18 ILE 178 HB 0.55 -0.02 0.06 -0.04 1.89 2.44 1ap8A18 ILE 178 HG12 0.75 0.11 0.21 -0.04 1.49 2.52 1ap8A18 ILE 178 HG13 0.85 -0.00 -0.29 -0.04 1.21 1.73 1ap8A18 ILE 178 HG23 0.20 -0.04 0.17 -0.04 0.93 1.22 1ap8A18 ILE 178 HD13 0.35 -0.02 -0.05 -0.04 0.88 1.12 1ap8A18 GLY 179 H 0.59 0.67 -0.06 -0.55 8.43 9.08 1ap8A18 GLY 179 HA2 0.14 -0.01 0.22 -0.51 4.01 3.85 1ap8A18 GLY 179 HA3 0.26 -0.00 0.16 -0.51 4.01 3.92 1ap8A18 GLY 180 H 0.18 0.39 -0.56 -0.55 8.43 7.90 1ap8A18 GLY 180 HA2 0.06 0.00 0.35 -0.51 4.01 3.91 1ap8A18 GLY 180 HA3 0.05 0.10 0.30 -0.51 4.01 3.95 1ap8A18 LYS 181 H -0.01 0.43 -0.04 -0.55 8.42 8.25 1ap8A18 LYS 181 HA -0.08 0.00 0.46 -0.75 4.32 3.95 1ap8A18 LYS 181 HB2 -0.33 0.05 0.20 -0.04 1.87 1.75 1ap8A18 LYS 181 HB3 -0.25 -0.04 0.06 -0.04 1.79 1.51 1ap8A18 LYS 181 HG2 -0.08 -0.04 0.07 -0.04 1.46 1.37 1ap8A18 LYS 181 HG3 -0.06 0.25 0.19 -0.04 1.46 1.80 1ap8A18 LYS 181 HD2 -0.15 -0.03 0.01 -0.04 1.69 1.49 1ap8A18 LYS 181 HD3 -0.07 -0.02 0.01 -0.04 1.68 1.56 1ap8A18 LYS 181 HE2 -0.22 0.03 0.06 -0.04 2.99 2.82 1ap8A18 LYS 181 HE3 -0.20 -0.03 -0.02 -0.04 2.99 2.70 1ap8A18 PHE 182 H -0.10 0.85 -0.01 -0.55 8.34 8.52 1ap8A18 PHE 182 HA -0.04 -0.06 0.29 -0.75 4.62 4.06 1ap8A18 PHE 182 HB2 -0.22 0.19 -0.09 -0.04 3.15 2.99 1ap8A18 PHE 182 HB3 -0.89 -0.08 -0.04 -0.04 3.06 2.01 1ap8A18 PHE 182 HD2 0.19 -0.07 -0.15 -0.04 7.28 7.22 1ap8A18 PHE 182 HE2 -0.02 0.02 -0.07 -0.04 7.38 7.27 1ap8A18 PHE 182 HZ -0.19 -0.03 -0.23 -0.04 7.32 6.83 1ap8A18 LYS 183 H -0.05 0.29 -0.93 -0.55 8.42 7.19 1ap8A18 LYS 183 HA -0.14 0.05 0.65 -0.75 4.32 4.13 1ap8A18 LYS 183 HB2 -0.05 -0.14 0.10 -0.04 1.87 1.75 1ap8A18 LYS 183 HB3 -0.01 0.26 0.38 -0.04 1.79 2.37 1ap8A18 LYS 183 HG2 0.03 -0.03 -0.06 -0.04 1.46 1.36 1ap8A18 LYS 183 HG3 0.06 -0.03 -0.10 -0.04 1.46 1.35 1ap8A18 LYS 183 HD2 0.12 -0.10 -0.08 -0.04 1.69 1.58 1ap8A18 LYS 183 HD3 0.06 -0.07 -0.09 -0.04 1.68 1.55 1ap8A18 LYS 183 HE2 0.04 0.01 -0.02 -0.04 2.99 2.98 1ap8A18 LYS 183 HE3 0.02 -0.07 -0.03 -0.04 2.99 2.87 1ap8A18 GLN 184 H -0.01 0.41 0.12 -0.55 8.47 8.45 1ap8A18 GLN 184 HA 0.03 0.15 0.73 -0.75 4.36 4.52 1ap8A18 GLN 184 HB2 -0.00 0.00 0.17 -0.04 2.15 2.29 1ap8A18 GLN 184 HB3 0.02 -0.01 0.09 -0.04 2.02 2.07 1ap8A18 GLN 184 HG2 0.02 -0.05 -0.05 -0.04 2.40 2.28 1ap8A18 GLN 184 HG3 0.00 0.06 0.10 -0.04 2.39 2.51 1ap8A18 GLN 184 HE21 0.06 0.05 -0.00 -0.04 6.97 7.04 1ap8A18 GLN 184 HE22 0.03 -0.02 0.03 -0.04 7.69 7.69 1ap8A18 VAL 185 H 0.00 0.61 0.16 -0.55 8.24 8.46 1ap8A18 VAL 185 HA 0.02 0.02 0.33 -0.75 4.13 3.75 1ap8A18 VAL 185 HB 0.11 0.02 -0.03 -0.04 2.12 2.18 1ap8A18 VAL 185 HG13 0.08 -0.03 -0.08 -0.04 0.97 0.91 1ap8A18 VAL 185 HG23 -0.08 -0.05 -0.04 -0.04 0.95 0.74 1ap8A18 LEU 186 H 0.09 0.20 -0.97 -0.55 8.37 7.13 1ap8A18 LEU 186 HA 0.16 -0.12 0.30 -0.75 4.35 3.94 1ap8A18 LEU 186 HB2 0.06 0.12 -0.07 -0.04 1.64 1.71 1ap8A18 LEU 186 HB3 0.11 -0.09 0.01 -0.04 1.64 1.63 1ap8A18 LEU 186 HG 0.12 0.21 -0.12 -0.04 1.64 1.82 1ap8A18 LEU 186 HD13 0.11 0.01 0.01 -0.04 0.93 1.01 1ap8A18 LEU 186 HD23 0.47 -0.06 -0.11 -0.04 0.89 1.15 1ap8A18 LYS 187 H 0.04 1.08 -0.42 -0.55 8.42 8.57 1ap8A18 LYS 187 HA 0.02 0.02 0.29 -0.75 4.32 3.90 1ap8A18 LYS 187 HB2 0.04 -0.01 -0.73 -0.04 1.87 1.13 1ap8A18 LYS 187 HB3 0.02 -0.09 0.27 -0.04 1.79 1.95 1ap8A18 LYS 187 HG2 0.01 -0.07 0.03 -0.04 1.46 1.39 1ap8A18 LYS 187 HG3 0.02 0.02 0.04 -0.04 1.46 1.50 1ap8A18 LYS 187 HD2 0.02 0.07 -0.05 -0.04 1.69 1.69 1ap8A18 LYS 187 HD3 0.03 -0.05 -0.12 -0.04 1.68 1.49 1ap8A18 LYS 187 HE2 0.02 -0.04 -0.05 -0.04 2.99 2.88 1ap8A18 LYS 187 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 1ap8A18 LEU 188 H 0.02 0.17 -0.07 -0.55 8.37 7.94 1ap8A18 LEU 188 HA -0.03 0.15 0.81 -0.75 4.35 4.53 1ap8A18 LEU 188 HB2 -0.07 -0.10 0.04 -0.04 1.64 1.47 1ap8A18 LEU 188 HB3 -0.02 0.03 -0.10 -0.04 1.64 1.51 1ap8A18 LEU 188 HG -0.06 0.06 -0.38 -0.04 1.64 1.22 1ap8A18 LEU 188 HD13 -0.27 -0.01 0.01 -0.04 0.93 0.62 1ap8A18 LEU 188 HD23 -0.08 0.13 0.07 -0.04 0.89 0.98 1ap8A18 THR 189 H -0.07 -0.07 0.15 -0.55 8.28 7.74 1ap8A18 THR 189 HA 0.14 0.08 0.34 -0.75 4.39 4.19 1ap8A18 THR 189 HB 0.06 0.29 0.31 -0.04 4.32 4.94 1ap8A18 THR 189 HG23 0.01 -0.00 -0.44 -0.04 1.22 0.76 1ap8A18 ASP 190 H -0.15 -0.02 0.17 -0.55 8.40 7.85 1ap8A18 ASP 190 HA 0.02 0.22 0.73 -0.75 4.63 4.84 1ap8A18 ASP 190 HB2 -0.04 -0.11 -0.05 -0.04 2.71 2.47 1ap8A18 ASP 190 HB3 -0.03 0.01 0.20 -0.04 2.70 2.83 1ap8A18 ASP 191 H -0.42 0.20 0.09 -0.55 8.40 7.73 1ap8A18 ASP 191 HA -0.05 0.11 0.35 -0.75 4.63 4.29 1ap8A18 ASP 191 HB2 -0.11 -0.12 -0.61 -0.04 2.71 1.82 1ap8A18 ASP 191 HB3 -0.12 0.02 0.04 -0.04 2.70 2.60 1ap8A18 GLY 192 H -0.07 0.13 0.09 -0.55 8.43 8.02 1ap8A18 GLY 192 HA2 0.05 -0.04 0.38 -0.51 4.01 3.89 1ap8A18 GLY 192 HA3 -0.04 0.04 0.36 -0.51 4.01 3.87 1ap8A18 HIS 193 H 0.28 -0.08 0.29 -0.55 8.41 8.35 1ap8A18 HIS 193 HA -0.02 0.18 0.67 -0.75 4.63 4.70 1ap8A18 HIS 193 HB2 0.00 -0.25 0.15 -0.04 3.26 3.13 1ap8A18 HIS 193 HB3 -0.01 0.03 0.13 -0.04 3.20 3.31 1ap8A18 HIS 193 HD2 -0.00 0.02 -0.01 -0.04 6.97 6.93 1ap8A18 HIS 193 HE1 0.00 -0.10 -0.05 -0.04 7.75 7.55 1ap8A18 LEU 194 H 0.04 0.03 0.02 -0.55 8.37 7.90 1ap8A18 LEU 194 HA -0.02 0.10 0.46 -0.75 4.35 4.14 1ap8A18 LEU 194 HB2 -0.04 0.17 -0.68 -0.04 1.64 1.05 1ap8A18 LEU 194 HB3 -0.35 -0.14 -0.16 -0.04 1.64 0.94 1ap8A18 LEU 194 HG -0.44 -0.16 0.02 -0.04 1.64 1.02 1ap8A18 LEU 194 HD13 -0.26 0.04 0.10 -0.04 0.93 0.76 1ap8A18 LEU 194 HD23 -0.06 0.07 -0.16 -0.04 0.89 0.70 1ap8A18 GLU 195 H -0.39 0.19 0.14 -0.55 8.60 8.00 1ap8A18 GLU 195 HA -0.14 0.33 0.99 -0.75 4.29 4.72 1ap8A18 GLU 195 HB2 -0.00 0.23 0.15 -0.04 2.09 2.43 1ap8A18 GLU 195 HB3 0.30 0.01 0.04 -0.04 1.99 2.30 1ap8A18 GLU 195 HG2 0.04 0.11 0.28 -0.04 2.34 2.73 1ap8A18 GLU 195 HG3 -0.01 -0.18 -0.42 -0.04 2.34 1.70 1ap8A18 PHE 196 H -0.07 0.53 0.33 -0.55 8.34 8.59 1ap8A18 PHE 196 HA -0.42 0.06 0.78 -0.75 4.62 4.29 1ap8A18 PHE 196 HB2 -0.28 -0.16 0.19 -0.04 3.15 2.86 1ap8A18 PHE 196 HB3 -1.17 0.05 0.02 -0.04 3.06 1.92 1ap8A18 PHE 196 HD2 -1.62 -0.01 -0.04 -0.04 7.28 5.58 1ap8A18 PHE 196 HE2 -0.26 -0.03 -0.22 -0.04 7.38 6.83 1ap8A18 PHE 196 HZ -0.14 0.07 -0.16 -0.04 7.32 7.05 1ap8A18 PHE 197 H 0.87 0.38 0.17 -0.55 8.34 9.21 1ap8A18 PHE 197 HA 0.17 0.11 0.90 -0.75 4.62 5.04 1ap8A18 PHE 197 HB2 0.21 0.31 0.10 -0.04 3.15 3.72 1ap8A18 PHE 197 HB3 0.07 0.01 -0.13 -0.04 3.06 2.97 1ap8A18 PHE 197 HD2 0.01 0.02 -0.45 -0.04 7.28 6.81 1ap8A18 PHE 197 HE2 -0.01 -0.03 -0.12 -0.04 7.38 7.18 1ap8A18 PHE 197 HZ 0.01 -0.03 -0.07 -0.04 7.32 7.18 1ap8A18 PRO 198 HA 0.25 0.06 0.63 -0.51 4.44 4.87 1ap8A18 PRO 198 HB2 0.09 -0.05 0.07 -0.04 2.28 2.35 1ap8A18 PRO 198 HB3 0.15 0.02 0.10 -0.04 2.02 2.24 1ap8A18 PRO 198 HG2 -0.00 0.17 0.18 -0.04 2.03 2.33 1ap8A18 PRO 198 HG3 0.02 0.15 0.08 -0.04 2.03 2.24 1ap8A18 PRO 198 HD2 -0.06 0.13 0.22 -0.04 3.68 3.93 1ap8A18 PRO 198 HD3 0.01 0.04 -0.10 -0.04 3.65 3.57 1ap8A18 HIS 199 H 0.31 1.01 0.33 -0.55 8.41 9.51 1ap8A18 HIS 199 HA -0.19 -0.04 0.07 -0.75 4.63 3.71 1ap8A18 HIS 199 HB2 -0.21 -0.02 -0.39 -0.04 3.26 2.61 1ap8A18 HIS 199 HB3 -0.17 -0.13 -0.13 -0.04 3.20 2.72 1ap8A18 HIS 199 HD2 -0.10 0.04 -0.11 -0.04 6.97 6.75 1ap8A18 HIS 199 HE1 -0.03 -0.01 -0.00 -0.04 7.75 7.66 1ap8A18 SER 200 H -0.50 0.02 -0.80 -0.55 8.46 6.64 1ap8A18 SER 200 HA -0.51 0.00 0.14 -0.75 4.49 3.37 1ap8A18 SER 200 HB2 -0.25 -0.04 0.06 -0.04 3.95 3.68 1ap8A18 SER 200 HB3 -0.22 -0.12 0.01 -0.04 3.93 3.56 1ap8A18 SER 201 H -0.11 0.76 -0.56 -0.55 8.46 8.00 1ap8A18 SER 201 HA -0.07 0.19 0.41 -0.75 4.49 4.27 1ap8A18 SER 201 HB2 0.07 0.05 -0.11 -0.04 3.95 3.92 1ap8A18 SER 201 HB3 0.06 -0.18 -0.00 -0.04 3.93 3.77 1ap8A18 ALA 202 H -0.23 0.87 -0.59 -0.55 8.40 7.91 1ap8A18 ALA 202 HA -0.28 0.04 0.62 -0.75 4.34 3.96 1ap8A18 ALA 202 HB3 -0.60 0.01 -0.02 -0.04 1.41 0.75 1ap8A18 ASN 203 H -0.14 0.05 -0.13 -0.55 8.53 7.76 1ap8A18 ASN 203 HA -0.08 0.04 0.34 -0.75 4.76 4.31 1ap8A18 ASN 203 HB2 -0.07 -0.04 0.14 -0.04 2.88 2.86 1ap8A18 ASN 203 HB3 -0.13 0.23 -0.19 -0.04 2.79 2.65 1ap8A18 ASN 203 HD21 -0.04 -0.01 -0.27 -0.04 7.03 6.67 1ap8A18 ASN 203 HD22 -0.75 -0.08 -0.44 -0.04 7.74 6.44 1ap8A18 GLY 204 H -0.07 -0.03 0.04 -0.55 8.43 7.82 1ap8A18 GLY 204 HA2 -0.03 -0.09 0.38 -0.51 4.01 3.76 1ap8A18 GLY 204 HA3 -0.03 0.11 0.52 -0.51 4.01 4.10 1ap8A18 ARG 205 H -0.03 -0.05 0.11 -0.55 8.46 7.94 1ap8A18 ARG 205 HA -0.01 -0.02 0.35 -0.75 4.34 3.90 1ap8A18 ARG 205 HB2 -0.11 0.07 -0.81 -0.04 1.90 1.01 1ap8A18 ARG 205 HB3 -0.11 0.10 0.13 -0.04 1.80 1.89 1ap8A18 ARG 205 HG2 -0.10 -0.07 0.06 -0.04 1.67 1.52 1ap8A18 ARG 205 HG3 -0.05 -0.07 0.13 -0.04 1.67 1.64 1ap8A18 ARG 205 HD2 -0.03 -0.13 0.17 -0.04 3.22 3.18 1ap8A18 ARG 205 HD3 -0.05 0.22 0.23 -0.04 3.22 3.58 1ap8A18 HIS 206 H 0.07 -0.11 0.13 -0.55 8.41 7.95 1ap8A18 HIS 206 HA -0.03 -0.06 0.38 -0.75 4.63 4.17 1ap8A18 HIS 206 HB2 -0.04 -0.08 -0.62 -0.04 3.26 2.48 1ap8A18 HIS 206 HB3 -0.04 0.12 -0.10 -0.04 3.20 3.14 1ap8A18 HIS 206 HD2 -0.02 -0.04 0.02 -0.04 6.97 6.89 1ap8A18 HIS 206 HE1 -0.01 -0.02 0.00 -0.04 7.75 7.68 1ap8A18 PRO 207 HA -0.02 0.11 0.40 -0.51 4.44 4.42 1ap8A18 PRO 207 HB2 -0.01 -0.01 0.12 -0.04 2.28 2.34 1ap8A18 PRO 207 HB3 -0.04 0.04 0.09 -0.04 2.02 2.07 1ap8A18 PRO 207 HG2 -0.14 -0.06 0.16 -0.04 2.03 1.95 1ap8A18 PRO 207 HG3 -0.18 0.04 0.10 -0.04 2.03 1.95 1ap8A18 PRO 207 HD2 -0.90 0.11 0.16 -0.04 3.68 3.02 1ap8A18 PRO 207 HD3 -0.41 0.07 0.17 -0.04 3.65 3.44 1ap8A18 GLN 208 H -0.03 -0.00 0.06 -0.55 8.47 7.95 1ap8A18 GLN 208 HA -0.04 -0.06 0.38 -0.75 4.36 3.89 1ap8A18 GLN 208 HB2 0.01 0.27 -0.26 -0.04 2.15 2.13 1ap8A18 GLN 208 HB3 -0.01 0.02 0.07 -0.04 2.02 2.06 1ap8A18 GLN 208 HG2 0.08 -0.06 0.02 -0.04 2.40 2.40 1ap8A18 GLN 208 HG3 0.22 -0.05 -0.26 -0.04 2.39 2.26 1ap8A18 GLN 208 HE21 0.02 0.00 -0.00 -0.04 6.97 6.95 1ap8A18 GLN 208 HE22 0.01 -0.03 -0.01 -0.04 7.69 7.62 1ap8A18 PRO 209 HA -0.75 0.11 0.45 -0.51 4.44 3.75 1ap8A18 PRO 209 HB2 -0.75 -0.08 0.16 -0.04 2.28 1.56 1ap8A18 PRO 209 HB3 -2.12 0.01 0.05 -0.04 2.02 -0.08 1ap8A18 PRO 209 HG2 -0.20 0.04 -0.12 -0.04 2.03 1.70 1ap8A18 PRO 209 HG3 -0.19 0.00 -0.01 -0.04 2.03 1.79 1ap8A18 PRO 209 HD2 -0.11 0.08 0.11 -0.04 3.68 3.72 1ap8A18 PRO 209 HD3 -0.12 0.03 0.08 -0.04 3.65 3.59 1ap8A18 SER 210 H -0.33 0.54 0.33 -0.55 8.46 8.46 1ap8A18 SER 210 HA -0.04 0.24 0.92 -0.75 4.49 4.85 1ap8A18 SER 210 HB2 0.14 0.05 -0.26 -0.04 3.95 3.84 1ap8A18 SER 210 HB3 0.03 -0.09 -0.02 -0.04 3.93 3.81 1ap8A18 ILE 211 H 0.15 0.20 0.37 -0.55 8.25 8.42 1ap8A18 ILE 211 HA 0.04 0.20 0.60 -0.75 4.18 4.27 1ap8A18 ILE 211 HB 0.24 -0.06 -0.14 -0.04 1.89 1.89 1ap8A18 ILE 211 HG12 -0.20 0.21 -0.56 -0.04 1.49 0.90 1ap8A18 ILE 211 HG13 -0.14 -0.16 -0.15 -0.04 1.21 0.72 1ap8A18 ILE 211 HG23 -0.05 0.07 0.05 -0.04 0.93 0.96 1ap8A18 ILE 211 HD13 -1.25 0.00 -0.11 -0.04 0.88 -0.52 1ap8A18 THR 212 H 0.11 0.25 0.05 -0.55 8.28 8.14 1ap8A18 THR 212 HA 0.04 0.36 0.94 -0.75 4.39 4.98 1ap8A18 THR 212 HB 0.06 -0.02 0.13 -0.04 4.32 4.45 1ap8A18 THR 212 HG23 0.07 0.01 -0.07 -0.04 1.22 1.19 1ap8A18 LEU 213 H 0.07 0.23 -0.04 -0.55 8.37 8.08 1ap8A18 LEU 213 HA 0.05 0.18 0.38 -0.75 4.35 4.22 1ap8A18 LEU 213 HB2 0.10 -0.01 -0.11 -0.04 1.64 1.58 1ap8A18 LEU 213 HB3 0.05 0.08 0.02 -0.04 1.64 1.75 1ap8A18 LEU 213 HG 0.12 0.01 -0.14 -0.04 1.64 1.58 1ap8A18 LEU 213 HD13 0.37 -0.00 -0.17 -0.04 0.93 1.08 1ap8A18 LEU 213 HD23 0.04 0.02 -0.05 -0.04 0.89 0.86