============================================================================= 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 -29.434 20.699 -15.419 -99.200 -91.000 HIS 32 0.900 -5.720 10.159 -29.821 -99.200 -91.000 PHE 33 1.000 -4.019 7.377 -37.628 -99.200 -91.000 HIS 37 0.900 9.020 7.558 -28.186 -99.200 -91.000 TRP 43 1.040 4.736 2.789 -20.677 -99.200 -91.000 TRP6 43 1.020 7.130 2.721 -20.750 -99.200 -91.000 TRP 46 1.040 8.396 1.310 -10.831 -99.200 -91.000 TRP6 46 1.020 6.426 1.096 -9.486 -99.200 -91.000 TYR 47 0.840 15.579 -0.623 -13.715 -99.200 -91.000 TRP 58 1.040 10.436 -6.144 -3.537 -99.200 -91.000 TRP6 58 1.020 11.136 -7.070 -5.632 -99.200 -91.000 PHE 68 1.000 9.423 9.381 -20.197 -99.200 -91.000 PHE 74 1.000 8.769 -2.568 -21.224 -99.200 -91.000 TRP 75 1.040 13.483 -2.073 -28.622 -99.200 -91.000 TRP6 75 1.020 12.809 -1.383 -30.813 -99.200 -91.000 HIS 85 0.900 20.240 -18.562 -20.123 -99.200 -91.000 TYR 93 0.840 14.868 -6.642 -16.129 -99.200 -91.000 HIS 94 0.900 8.857 -6.572 -11.074 -99.200 -91.000 PHE 96 1.000 4.132 -2.515 -12.476 -99.200 -91.000 TRP 104 1.040 5.460 -9.592 -4.940 -99.200 -91.000 TRP6 104 1.020 6.244 -11.801 -5.404 -99.200 -91.000 TRP 115 1.040 -2.352 -16.228 -16.168 -99.200 -91.000 TRP6 115 1.020 -3.784 -16.152 -14.249 -99.200 -91.000 PHE 117 1.000 3.728 -15.984 -18.153 -99.200 -91.000 TRP 130 1.040 7.391 -12.700 -21.845 -99.200 -91.000 TRP6 130 1.020 5.266 -13.775 -21.586 -99.200 -91.000 PHE 163 1.000 9.988 -14.660 -19.587 -99.200 -91.000 TRP 166 1.040 1.805 -9.088 -12.051 -99.200 -91.000 TRP6 166 1.020 3.328 -7.754 -10.773 -99.200 -91.000 PHE 182 1.000 0.898 -13.030 -23.280 -99.200 -91.000 HIS 193 0.900 8.009 -23.923 -19.035 -99.200 -91.000 PHE 196 1.000 -1.295 -20.936 -15.745 -99.200 -91.000 PHE 197 1.000 -0.153 -19.574 -7.450 -99.200 -91.000 HIS 199 0.900 -7.163 -10.882 -6.142 -99.200 -91.000 HIS 206 0.900 -6.426 -17.891 4.341 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ap8A1 MET 1 HA 0.00 -0.03 0.13 -0.75 4.52 3.87 1ap8A1 MET 1 HB2 0.00 -0.01 -0.06 -0.04 2.15 2.04 1ap8A1 MET 1 HB3 0.00 -0.07 0.04 -0.04 2.03 1.96 1ap8A1 MET 1 HG2 0.00 0.00 0.04 -0.04 2.63 2.63 1ap8A1 MET 1 HG3 0.00 0.00 0.01 -0.04 2.56 2.53 1ap8A1 MET 1 HE3 0.00 0.00 0.01 -0.04 2.10 2.07 1ap8A1 SER 2 H 0.00 0.11 0.05 -0.55 8.46 8.07 1ap8A1 SER 2 HA 0.00 0.18 0.87 -0.75 4.49 4.78 1ap8A1 SER 2 HB2 0.00 0.02 0.04 -0.04 3.95 3.97 1ap8A1 SER 2 HB3 0.00 -0.03 0.04 -0.04 3.93 3.91 1ap8A1 VAL 3 H 0.00 0.29 0.11 -0.55 8.24 8.09 1ap8A1 VAL 3 HA 0.00 0.15 0.87 -0.75 4.13 4.40 1ap8A1 VAL 3 HB 0.00 -0.01 -0.03 -0.04 2.12 2.04 1ap8A1 VAL 3 HG13 0.00 0.07 -0.50 -0.04 0.97 0.50 1ap8A1 VAL 3 HG23 0.00 0.00 -0.03 -0.04 0.95 0.88 1ap8A1 GLU 4 H 0.00 0.25 0.12 -0.55 8.60 8.42 1ap8A1 GLU 4 HA 0.00 0.09 0.81 -0.75 4.29 4.44 1ap8A1 GLU 4 HB2 0.00 -0.02 0.02 -0.04 2.09 2.06 1ap8A1 GLU 4 HB3 0.00 0.05 0.02 -0.04 1.99 2.02 1ap8A1 GLU 4 HG2 0.00 0.04 -0.66 -0.04 2.34 1.68 1ap8A1 GLU 4 HG3 0.00 -0.02 -0.10 -0.04 2.34 2.17 1ap8A1 GLU 5 H 0.00 0.09 0.11 -0.55 8.60 8.25 1ap8A1 GLU 5 HA 0.00 0.08 0.34 -0.75 4.29 3.96 1ap8A1 GLU 5 HB2 0.00 0.02 0.15 -0.04 2.09 2.22 1ap8A1 GLU 5 HB3 0.00 -0.08 0.02 -0.04 1.99 1.89 1ap8A1 GLU 5 HG2 0.00 -0.01 0.04 -0.04 2.34 2.34 1ap8A1 GLU 5 HG3 0.00 0.05 0.06 -0.04 2.34 2.42 1ap8A1 VAL 6 H 0.01 0.13 0.03 -0.55 8.24 7.86 1ap8A1 VAL 6 HA 0.01 0.18 0.76 -0.75 4.13 4.33 1ap8A1 VAL 6 HB 0.01 0.09 -0.13 -0.04 2.12 2.04 1ap8A1 VAL 6 HG13 0.01 -0.01 0.11 -0.04 0.97 1.04 1ap8A1 VAL 6 HG23 0.01 0.01 0.05 -0.04 0.95 0.98 1ap8A1 SER 7 H 0.01 0.03 -0.08 -0.55 8.46 7.88 1ap8A1 SER 7 HA 0.02 0.24 0.94 -0.75 4.49 4.93 1ap8A1 SER 7 HB2 0.01 0.09 -0.06 -0.04 3.95 3.95 1ap8A1 SER 7 HB3 0.01 0.03 -0.02 -0.04 3.93 3.91 1ap8A1 LYS 8 H 0.01 -0.04 0.04 -0.55 8.42 7.88 1ap8A1 LYS 8 HA 0.01 -0.04 0.36 -0.75 4.32 3.89 1ap8A1 LYS 8 HB2 0.03 -0.06 -0.49 -0.04 1.87 1.31 1ap8A1 LYS 8 HB3 0.06 0.19 0.17 -0.04 1.79 2.16 1ap8A1 LYS 8 HG2 0.01 -0.07 -0.01 -0.04 1.46 1.35 1ap8A1 LYS 8 HG3 0.03 0.01 -0.05 -0.04 1.46 1.41 1ap8A1 LYS 8 HD2 0.12 0.04 -0.06 -0.04 1.69 1.75 1ap8A1 LYS 8 HD3 0.18 -0.06 -0.13 -0.04 1.68 1.63 1ap8A1 LYS 8 HE2 0.21 -0.03 -0.07 -0.04 2.99 3.06 1ap8A1 LYS 8 HE3 0.04 0.00 -0.05 -0.04 2.99 2.94 1ap8A1 LYS 9 H -0.01 0.13 0.01 -0.55 8.42 8.00 1ap8A1 LYS 9 HA 0.05 0.26 0.81 -0.75 4.32 4.68 1ap8A1 LYS 9 HB2 0.01 0.02 -0.08 -0.04 1.87 1.78 1ap8A1 LYS 9 HB3 -0.01 -0.02 0.17 -0.04 1.79 1.89 1ap8A1 LYS 9 HG2 0.02 -0.09 -0.04 -0.04 1.46 1.30 1ap8A1 LYS 9 HG3 0.03 0.06 -0.07 -0.04 1.46 1.44 1ap8A1 LYS 9 HD2 0.00 -0.01 -0.02 -0.04 1.69 1.62 1ap8A1 LYS 9 HD3 0.00 0.00 -0.02 -0.04 1.68 1.62 1ap8A1 LYS 9 HE2 0.01 0.02 -0.04 -0.04 2.99 2.93 1ap8A1 LYS 9 HE3 0.02 0.01 -0.06 -0.04 2.99 2.93 1ap8A1 PHE 10 H 0.18 0.32 -0.14 -0.55 8.34 8.15 1ap8A1 PHE 10 HA 0.00 0.12 0.74 -0.75 4.62 4.73 1ap8A1 PHE 10 HB2 0.00 -0.00 -0.00 -0.04 3.15 3.11 1ap8A1 PHE 10 HB3 0.00 0.04 0.21 -0.04 3.06 3.28 1ap8A1 PHE 10 HD2 0.00 -0.02 -0.13 -0.04 7.28 7.08 1ap8A1 PHE 10 HE2 0.00 -0.01 -0.04 -0.04 7.38 7.29 1ap8A1 PHE 10 HZ 0.00 0.01 -0.02 -0.04 7.32 7.27 1ap8A1 GLU 11 H 0.14 0.29 -0.12 -0.55 8.60 8.37 1ap8A1 GLU 11 HA 0.12 0.13 0.59 -0.75 4.29 4.38 1ap8A1 GLU 11 HB2 0.08 -0.06 -0.39 -0.04 2.09 1.67 1ap8A1 GLU 11 HB3 0.05 0.01 0.14 -0.04 1.99 2.16 1ap8A1 GLU 11 HG2 0.05 0.14 0.15 -0.04 2.34 2.64 1ap8A1 GLU 11 HG3 0.04 -0.00 -0.02 -0.04 2.34 2.32 1ap8A1 GLU 12 H 0.18 0.15 -0.06 -0.55 8.60 8.33 1ap8A1 GLU 12 HA 0.05 0.26 0.83 -0.75 4.29 4.67 1ap8A1 GLU 12 HB2 0.03 -0.03 -0.03 -0.04 2.09 2.02 1ap8A1 GLU 12 HB3 0.03 -0.00 0.19 -0.04 1.99 2.17 1ap8A1 GLU 12 HG2 0.00 0.02 0.03 -0.04 2.34 2.36 1ap8A1 GLU 12 HG3 0.02 -0.03 0.06 -0.04 2.34 2.35 1ap8A1 ASN 13 H 0.06 0.20 -0.26 -0.55 8.53 7.99 1ap8A1 ASN 13 HA 0.06 0.06 0.53 -0.75 4.76 4.66 1ap8A1 ASN 13 HB2 0.03 0.05 0.18 -0.04 2.88 3.10 1ap8A1 ASN 13 HB3 0.03 -0.01 0.09 -0.04 2.79 2.85 1ap8A1 ASN 13 HD21 0.00 0.02 0.02 -0.04 7.03 7.03 1ap8A1 ASN 13 HD22 -0.02 0.05 -0.02 -0.04 7.74 7.71 1ap8A1 VAL 14 H 0.03 0.33 0.13 -0.55 8.24 8.18 1ap8A1 VAL 14 HA 0.02 0.16 0.80 -0.75 4.13 4.35 1ap8A1 VAL 14 HB 0.02 0.20 0.09 -0.04 2.12 2.39 1ap8A1 VAL 14 HG13 0.02 -0.03 -0.41 -0.04 0.97 0.51 1ap8A1 VAL 14 HG23 0.02 0.04 -0.02 -0.04 0.95 0.95 1ap8A1 SER 15 H 0.02 0.13 -0.09 -0.55 8.46 7.98 1ap8A1 SER 15 HA 0.02 0.13 0.45 -0.75 4.49 4.33 1ap8A1 SER 15 HB2 0.02 -0.06 0.14 -0.04 3.95 4.01 1ap8A1 SER 15 HB3 0.01 0.07 -0.01 -0.04 3.93 3.96 1ap8A1 VAL 16 H 0.01 0.06 -0.06 -0.55 8.24 7.71 1ap8A1 VAL 16 HA 0.01 0.25 0.83 -0.75 4.13 4.46 1ap8A1 VAL 16 HB 0.01 0.03 0.15 -0.04 2.12 2.26 1ap8A1 VAL 16 HG13 0.01 0.00 -0.29 -0.04 0.97 0.65 1ap8A1 VAL 16 HG23 0.01 0.01 -0.10 -0.04 0.95 0.82 1ap8A1 ASP 17 H 0.01 0.04 -0.36 -0.55 8.40 7.54 1ap8A1 ASP 17 HA 0.01 0.17 0.71 -0.75 4.63 4.77 1ap8A1 ASP 17 HB2 0.01 -0.06 0.05 -0.04 2.71 2.68 1ap8A1 ASP 17 HB3 0.01 0.02 0.18 -0.04 2.70 2.88 1ap8A1 ASP 18 H 0.01 0.10 -0.64 -0.55 8.40 7.33 1ap8A1 ASP 18 HA 0.01 0.02 0.25 -0.75 4.63 4.16 1ap8A1 ASP 18 HB2 0.01 0.19 -0.55 -0.04 2.71 2.31 1ap8A1 ASP 18 HB3 0.01 -0.01 -0.05 -0.04 2.70 2.60 1ap8A1 THR 19 H 0.01 0.13 0.03 -0.55 8.28 7.90 1ap8A1 THR 19 HA 0.01 0.12 0.56 -0.75 4.39 4.32 1ap8A1 THR 19 HB 0.01 0.02 0.18 -0.04 4.32 4.48 1ap8A1 THR 19 HG23 0.01 -0.02 -0.03 -0.04 1.22 1.14 1ap8A1 THR 20 H 0.01 0.46 0.09 -0.55 8.28 8.29 1ap8A1 THR 20 HA 0.01 0.05 0.33 -0.75 4.39 4.03 1ap8A1 THR 20 HB 0.01 -0.02 -0.01 -0.04 4.32 4.27 1ap8A1 THR 20 HG23 0.01 -0.01 0.08 -0.04 1.22 1.26 1ap8A1 ALA 21 H 0.01 -0.01 -0.68 -0.55 8.40 7.18 1ap8A1 ALA 21 HA 0.01 0.02 0.39 -0.75 4.34 4.00 1ap8A1 ALA 21 HB3 0.01 0.07 0.14 -0.04 1.41 1.58 1ap8A1 THR 22 H 0.01 0.73 -0.05 -0.55 8.28 8.43 1ap8A1 THR 22 HA 0.01 0.08 0.43 -0.75 4.39 4.15 1ap8A1 THR 22 HB 0.01 -0.02 0.03 -0.04 4.32 4.29 1ap8A1 THR 22 HG23 0.01 -0.00 -0.01 -0.04 1.22 1.17 1ap8A1 PRO 23 HA 0.01 0.09 0.40 -0.51 4.44 4.43 1ap8A1 PRO 23 HB2 0.01 0.02 0.01 -0.04 2.28 2.28 1ap8A1 PRO 23 HB3 0.01 0.02 0.10 -0.04 2.02 2.10 1ap8A1 PRO 23 HG2 0.01 0.04 0.01 -0.04 2.03 2.04 1ap8A1 PRO 23 HG3 0.01 0.04 0.08 -0.04 2.03 2.11 1ap8A1 PRO 23 HD2 0.01 0.09 0.28 -0.04 3.68 4.02 1ap8A1 PRO 23 HD3 0.01 0.12 0.20 -0.04 3.65 3.93 1ap8A1 LYS 24 H 0.01 0.06 -0.80 -0.55 8.42 7.14 1ap8A1 LYS 24 HA 0.00 0.17 0.80 -0.75 4.32 4.54 1ap8A1 LYS 24 HB2 0.01 -0.07 0.02 -0.04 1.87 1.79 1ap8A1 LYS 24 HB3 0.00 -0.00 0.05 -0.04 1.79 1.80 1ap8A1 LYS 24 HG2 0.00 0.09 -0.14 -0.04 1.46 1.37 1ap8A1 LYS 24 HG3 0.01 -0.02 -0.08 -0.04 1.46 1.32 1ap8A1 LYS 24 HD2 0.00 0.01 -0.07 -0.04 1.69 1.59 1ap8A1 LYS 24 HD3 0.00 0.02 -0.04 -0.04 1.68 1.62 1ap8A1 LYS 24 HE2 0.01 -0.00 -0.04 -0.04 2.99 2.91 1ap8A1 LYS 24 HE3 0.00 -0.02 -0.04 -0.04 2.99 2.89 1ap8A1 THR 25 H 0.00 0.24 -0.01 -0.55 8.28 7.96 1ap8A1 THR 25 HA 0.01 0.21 0.88 -0.75 4.39 4.73 1ap8A1 THR 25 HB 0.01 0.23 -0.12 -0.04 4.32 4.40 1ap8A1 THR 25 HG23 0.01 0.02 -0.06 -0.04 1.22 1.14 1ap8A1 VAL 26 H 0.01 0.18 0.12 -0.55 8.24 8.00 1ap8A1 VAL 26 HA 0.00 0.16 0.63 -0.75 4.13 4.16 1ap8A1 VAL 26 HB 0.00 0.01 0.08 -0.04 2.12 2.17 1ap8A1 VAL 26 HG13 0.00 0.00 0.06 -0.04 0.97 1.00 1ap8A1 VAL 26 HG23 -0.00 -0.00 -0.03 -0.04 0.95 0.88 1ap8A1 LEU 27 H 0.01 0.02 -0.22 -0.55 8.37 7.62 1ap8A1 LEU 27 HA 0.00 0.09 0.40 -0.75 4.35 4.10 1ap8A1 LEU 27 HB2 0.01 -0.04 -0.53 -0.04 1.64 1.04 1ap8A1 LEU 27 HB3 0.01 -0.02 0.17 -0.04 1.64 1.76 1ap8A1 LEU 27 HG 0.00 -0.02 0.11 -0.04 1.64 1.70 1ap8A1 LEU 27 HD13 0.00 -0.01 0.05 -0.04 0.93 0.94 1ap8A1 LEU 27 HD23 0.01 -0.01 0.00 -0.04 0.89 0.84 1ap8A1 SER 28 H 0.00 0.19 -0.04 -0.55 8.46 8.07 1ap8A1 SER 28 HA 0.01 0.12 0.49 -0.75 4.49 4.35 1ap8A1 SER 28 HB2 0.01 0.02 0.22 -0.04 3.95 4.15 1ap8A1 SER 28 HB3 0.01 0.06 0.08 -0.04 3.93 4.04 1ap8A1 ASP 29 H 0.00 0.64 -0.02 -0.55 8.40 8.47 1ap8A1 ASP 29 HA -0.02 0.13 0.80 -0.75 4.63 4.79 1ap8A1 ASP 29 HB2 -0.01 0.02 -0.28 -0.04 2.71 2.40 1ap8A1 ASP 29 HB3 -0.02 0.03 -0.02 -0.04 2.70 2.65 1ap8A1 SER 30 H -0.06 0.18 -0.03 -0.55 8.46 8.00 1ap8A1 SER 30 HA -0.37 0.10 0.55 -0.75 4.49 4.02 1ap8A1 SER 30 HB2 0.02 -0.04 -0.21 -0.04 3.95 3.68 1ap8A1 SER 30 HB3 0.10 0.02 0.12 -0.04 3.93 4.13 1ap8A1 ALA 31 H -0.25 0.09 0.01 -0.55 8.40 7.71 1ap8A1 ALA 31 HA -0.04 0.05 0.36 -0.75 4.34 3.97 1ap8A1 ALA 31 HB3 -0.06 0.02 0.14 -0.04 1.41 1.47 1ap8A1 HIS 32 H -0.14 -0.02 -0.01 -0.55 8.41 7.70 1ap8A1 HIS 32 HA 0.04 -0.00 0.29 -0.75 4.63 4.21 1ap8A1 HIS 32 HB2 0.08 0.38 -0.25 -0.04 3.26 3.44 1ap8A1 HIS 32 HB3 -0.03 -0.17 0.16 -0.04 3.20 3.12 1ap8A1 HIS 32 HD2 0.02 0.01 0.04 -0.04 6.97 7.00 1ap8A1 HIS 32 HE1 0.02 0.05 0.02 -0.04 7.75 7.79 1ap8A1 PHE 33 H 0.05 0.06 0.15 -0.55 8.34 8.05 1ap8A1 PHE 33 HA 0.04 -0.02 0.32 -0.75 4.62 4.20 1ap8A1 PHE 33 HB2 0.06 0.23 -0.48 -0.04 3.15 2.92 1ap8A1 PHE 33 HB3 0.04 -0.00 0.27 -0.04 3.06 3.32 1ap8A1 PHE 33 HD2 0.04 0.07 0.01 -0.04 7.28 7.35 1ap8A1 PHE 33 HE2 0.02 -0.01 0.01 -0.04 7.38 7.36 1ap8A1 PHE 33 HZ 0.01 -0.02 0.01 -0.04 7.32 7.28 1ap8A1 ASP 34 H 0.08 -0.03 -0.16 -0.55 8.40 7.74 1ap8A1 ASP 34 HA 0.11 0.24 0.80 -0.75 4.63 5.03 1ap8A1 ASP 34 HB2 0.06 -0.02 0.27 -0.04 2.71 2.98 1ap8A1 ASP 34 HB3 0.06 -0.08 0.23 -0.04 2.70 2.87 1ap8A1 VAL 35 H 0.04 0.26 0.14 -0.55 8.24 8.13 1ap8A1 VAL 35 HA 0.01 -0.03 0.24 -0.75 4.13 3.60 1ap8A1 VAL 35 HB 0.06 0.33 -0.38 -0.04 2.12 2.09 1ap8A1 VAL 35 HG13 0.01 0.00 0.06 -0.04 0.97 1.00 1ap8A1 VAL 35 HG23 -0.02 -0.02 -0.15 -0.04 0.95 0.72 1ap8A1 LYS 36 H 0.08 -0.02 -0.74 -0.55 8.42 7.19 1ap8A1 LYS 36 HA 0.10 0.23 0.79 -0.75 4.32 4.68 1ap8A1 LYS 36 HB2 0.11 -0.05 -0.02 -0.04 1.87 1.86 1ap8A1 LYS 36 HB3 0.10 -0.03 0.09 -0.04 1.79 1.91 1ap8A1 LYS 36 HG2 0.08 0.04 -0.18 -0.04 1.46 1.35 1ap8A1 LYS 36 HG3 0.09 0.36 -0.06 -0.04 1.46 1.81 1ap8A1 LYS 36 HD2 0.06 -0.05 0.01 -0.04 1.69 1.67 1ap8A1 LYS 36 HD3 0.06 0.03 0.00 -0.04 1.68 1.73 1ap8A1 LYS 36 HE2 0.05 0.00 0.02 -0.04 2.99 3.02 1ap8A1 LYS 36 HE3 0.08 0.01 0.02 -0.04 2.99 3.06 1ap8A1 HIS 37 H 0.10 0.03 -0.24 -0.55 8.41 7.76 1ap8A1 HIS 37 HA 0.13 -0.06 0.36 -0.75 4.63 4.31 1ap8A1 HIS 37 HB2 0.10 0.16 0.36 -0.04 3.26 3.84 1ap8A1 HIS 37 HB3 0.07 0.03 -0.48 -0.04 3.20 2.78 1ap8A1 HIS 37 HD2 0.03 0.09 -0.03 -0.04 6.97 7.01 1ap8A1 HIS 37 HE1 -0.00 -0.08 -0.05 -0.04 7.75 7.58 1ap8A1 PRO 38 HA -0.27 0.05 0.73 -0.51 4.44 4.43 1ap8A1 PRO 38 HB2 -0.03 0.14 0.02 -0.04 2.28 2.36 1ap8A1 PRO 38 HB3 -0.22 -0.00 0.06 -0.04 2.02 1.82 1ap8A1 PRO 38 HG2 0.03 0.05 0.14 -0.04 2.03 2.21 1ap8A1 PRO 38 HG3 0.06 0.11 0.06 -0.04 2.03 2.21 1ap8A1 PRO 38 HD2 0.09 -0.08 0.10 -0.04 3.68 3.74 1ap8A1 PRO 38 HD3 0.21 0.20 0.06 -0.04 3.65 4.07 1ap8A1 LEU 39 H 0.08 0.76 0.43 -0.55 8.37 9.08 1ap8A1 LEU 39 HA 0.02 0.06 0.75 -0.75 4.35 4.42 1ap8A1 LEU 39 HB2 0.03 -0.13 0.21 -0.04 1.64 1.70 1ap8A1 LEU 39 HB3 0.00 0.06 0.06 -0.04 1.64 1.72 1ap8A1 LEU 39 HG 0.22 0.28 0.04 -0.04 1.64 2.14 1ap8A1 LEU 39 HD13 0.17 -0.04 0.02 -0.04 0.93 1.05 1ap8A1 LEU 39 HD23 0.21 0.02 -0.23 -0.04 0.89 0.85 1ap8A1 ASN 40 H 0.10 -0.02 0.21 -0.55 8.53 8.27 1ap8A1 ASN 40 HA 0.07 0.12 0.46 -0.75 4.76 4.67 1ap8A1 ASN 40 HB2 0.00 0.04 0.19 -0.04 2.88 3.07 1ap8A1 ASN 40 HB3 0.01 0.07 -0.44 -0.04 2.79 2.39 1ap8A1 ASN 40 HD21 -0.01 -0.21 -0.20 -0.04 7.03 6.56 1ap8A1 ASN 40 HD22 -0.02 0.06 -0.07 -0.04 7.74 7.67 1ap8A1 THR 41 H 0.17 -0.02 0.26 -0.55 8.28 8.14 1ap8A1 THR 41 HA 0.10 0.25 0.85 -0.75 4.39 4.84 1ap8A1 THR 41 HB 0.10 -0.04 -0.20 -0.04 4.32 4.15 1ap8A1 THR 41 HG23 0.35 -0.04 -0.30 -0.04 1.22 1.19 1ap8A1 LYS 42 H 0.12 0.23 0.12 -0.55 8.42 8.34 1ap8A1 LYS 42 HA -0.14 0.13 0.65 -0.75 4.32 4.21 1ap8A1 LYS 42 HB2 -0.06 0.03 -0.07 -0.04 1.87 1.74 1ap8A1 LYS 42 HB3 -0.00 -0.02 -0.06 -0.04 1.79 1.67 1ap8A1 LYS 42 HG2 0.08 -0.08 0.17 -0.04 1.46 1.60 1ap8A1 LYS 42 HG3 0.04 0.06 -0.05 -0.04 1.46 1.48 1ap8A1 LYS 42 HD2 0.03 -0.04 -0.01 -0.04 1.69 1.63 1ap8A1 LYS 42 HD3 0.05 0.00 0.07 -0.04 1.68 1.76 1ap8A1 LYS 42 HE2 0.03 -0.00 0.03 -0.04 2.99 3.00 1ap8A1 LYS 42 HE3 0.04 0.19 0.00 -0.04 2.99 3.18 1ap8A1 TRP 43 H -0.74 0.40 0.13 -0.55 7.97 7.22 1ap8A1 TRP 43 HA 0.01 0.23 0.60 -0.75 4.62 4.70 1ap8A1 TRP 43 HB2 -0.00 -0.01 -0.04 -0.04 3.23 3.14 1ap8A1 TRP 43 HB3 0.05 0.01 -0.23 -0.04 3.23 3.02 1ap8A1 TRP 43 HD1 0.05 -0.08 -0.38 -0.04 7.22 6.77 1ap8A1 TRP 43 HE1 0.08 -0.33 0.07 -0.04 10.20 9.99 1ap8A1 TRP 43 HE3 -0.09 0.21 -0.23 -0.04 7.59 7.44 1ap8A1 TRP 43 HZ2 0.19 -0.19 -0.12 -0.04 7.44 7.28 1ap8A1 TRP 43 HZ3 -0.08 0.06 -0.11 -0.04 7.13 6.96 1ap8A1 TRP 43 HH2 0.22 -0.32 -0.07 -0.04 7.19 6.98 1ap8A1 THR 44 H -0.00 0.51 0.36 -0.55 8.28 8.60 1ap8A1 THR 44 HA -0.13 0.11 0.83 -0.75 4.39 4.45 1ap8A1 THR 44 HB 0.35 0.04 0.12 -0.04 4.32 4.80 1ap8A1 THR 44 HG23 0.08 0.01 0.05 -0.04 1.22 1.31 1ap8A1 LEU 45 H 0.06 0.44 0.07 -0.55 8.37 8.39 1ap8A1 LEU 45 HA -0.16 0.18 1.05 -0.75 4.35 4.67 1ap8A1 LEU 45 HB2 0.17 -0.04 -0.02 -0.04 1.64 1.72 1ap8A1 LEU 45 HB3 0.10 0.02 0.01 -0.04 1.64 1.73 1ap8A1 LEU 45 HG 0.15 -0.02 0.02 -0.04 1.64 1.75 1ap8A1 LEU 45 HD13 -0.08 0.02 -0.13 -0.04 0.93 0.70 1ap8A1 LEU 45 HD23 0.17 -0.05 -0.01 -0.04 0.89 0.96 1ap8A1 TRP 46 H -0.19 0.80 0.29 -0.55 7.97 8.33 1ap8A1 TRP 46 HA -0.38 0.28 0.89 -0.75 4.62 4.67 1ap8A1 TRP 46 HB2 0.09 -0.04 0.15 -0.04 3.23 3.39 1ap8A1 TRP 46 HB3 -0.07 0.02 -0.11 -0.04 3.23 3.03 1ap8A1 TRP 46 HD1 -0.12 -0.09 -0.79 -0.04 7.22 6.18 1ap8A1 TRP 46 HE1 0.00 0.04 -0.05 -0.04 10.20 10.16 1ap8A1 TRP 46 HE3 0.41 -0.12 -0.11 -0.04 7.59 7.73 1ap8A1 TRP 46 HZ2 0.11 -0.02 0.01 -0.04 7.44 7.49 1ap8A1 TRP 46 HZ3 0.22 0.07 -0.40 -0.04 7.13 6.98 1ap8A1 TRP 46 HH2 0.12 0.07 0.11 -0.04 7.19 7.45 1ap8A1 TYR 47 H -0.92 0.57 0.26 -0.55 8.29 7.65 1ap8A1 TYR 47 HA 0.41 0.18 1.21 -0.75 4.56 5.60 1ap8A1 TYR 47 HB2 0.02 0.04 -0.05 -0.04 3.06 3.02 1ap8A1 TYR 47 HB3 -0.20 -0.09 -0.02 -0.04 2.98 2.64 1ap8A1 TYR 47 HD2 -0.06 -0.07 -0.08 -0.04 7.15 6.90 1ap8A1 TYR 47 HE2 -0.02 -0.05 0.06 -0.04 6.85 6.79 1ap8A1 THR 48 H 0.52 0.78 0.33 -0.55 8.28 9.36 1ap8A1 THR 48 HA 0.05 0.07 0.82 -0.75 4.39 4.59 1ap8A1 THR 48 HB 0.25 0.09 0.07 -0.04 4.32 4.69 1ap8A1 THR 48 HG23 -0.55 0.01 -0.01 -0.04 1.22 0.63 1ap8A1 LYS 49 H 0.10 0.13 0.05 -0.55 8.42 8.15 1ap8A1 LYS 49 HA 0.15 0.12 0.84 -0.75 4.32 4.67 1ap8A1 LYS 49 HB2 0.09 0.01 0.16 -0.04 1.87 2.09 1ap8A1 LYS 49 HB3 0.06 -0.01 0.04 -0.04 1.79 1.83 1ap8A1 LYS 49 HG2 0.16 -0.03 -0.20 -0.04 1.46 1.35 1ap8A1 LYS 49 HG3 0.05 0.01 -0.04 -0.04 1.46 1.43 1ap8A1 LYS 49 HD2 0.03 -0.01 -0.02 -0.04 1.69 1.65 1ap8A1 LYS 49 HD3 0.06 0.03 -0.02 -0.04 1.68 1.71 1ap8A1 LYS 49 HE2 0.09 -0.00 -0.01 -0.04 2.99 3.03 1ap8A1 LYS 49 HE3 0.20 -0.02 -0.05 -0.04 2.99 3.08 1ap8A1 PRO 50 HA 0.04 0.18 0.43 -0.51 4.44 4.57 1ap8A1 PRO 50 HB2 0.02 -0.34 0.22 -0.04 2.28 2.14 1ap8A1 PRO 50 HB3 0.02 0.11 0.14 -0.04 2.02 2.25 1ap8A1 PRO 50 HG2 -0.00 -0.05 0.01 -0.04 2.03 1.95 1ap8A1 PRO 50 HG3 0.01 0.13 0.09 -0.04 2.03 2.22 1ap8A1 PRO 50 HD2 0.03 -0.09 0.19 -0.04 3.68 3.76 1ap8A1 PRO 50 HD3 0.04 0.18 0.19 -0.04 3.65 4.02 1ap8A1 ALA 51 H 0.04 0.01 0.17 -0.55 8.40 8.07 1ap8A1 ALA 51 HA 0.10 0.11 0.47 -0.75 4.34 4.27 1ap8A1 ALA 51 HB3 0.06 0.10 -0.08 -0.04 1.41 1.44 1ap8A1 VAL 52 H 0.03 0.09 0.15 -0.55 8.24 7.96 1ap8A1 VAL 52 HA 0.02 0.18 0.42 -0.75 4.13 4.00 1ap8A1 VAL 52 HB 0.01 0.03 0.02 -0.04 2.12 2.14 1ap8A1 VAL 52 HG13 0.01 0.03 0.07 -0.04 0.97 1.04 1ap8A1 VAL 52 HG23 0.01 0.00 0.09 -0.04 0.95 1.01 1ap8A1 ASP 53 H 0.06 0.10 -0.91 -0.55 8.40 7.10 1ap8A1 ASP 53 HA 0.05 -0.14 0.00 -0.75 4.63 3.79 1ap8A1 ASP 53 HB2 0.17 -0.02 -0.26 -0.04 2.71 2.56 1ap8A1 ASP 53 HB3 0.11 0.17 -0.10 -0.04 2.70 2.84 1ap8A1 LYS 54 H 0.04 0.14 -0.84 -0.55 8.42 7.21 1ap8A1 LYS 54 HA 0.03 0.02 0.28 -0.75 4.32 3.89 1ap8A1 LYS 54 HB2 0.02 -0.01 0.07 -0.04 1.87 1.91 1ap8A1 LYS 54 HB3 0.02 0.03 -0.04 -0.04 1.79 1.76 1ap8A1 LYS 54 HG2 0.01 0.00 -0.00 -0.04 1.46 1.44 1ap8A1 LYS 54 HG3 0.02 0.01 0.06 -0.04 1.46 1.50 1ap8A1 LYS 54 HD2 0.01 0.00 0.01 -0.04 1.69 1.67 1ap8A1 LYS 54 HD3 0.02 0.02 0.03 -0.04 1.68 1.71 1ap8A1 LYS 54 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.95 1ap8A1 LYS 54 HE3 0.01 0.00 -0.00 -0.04 2.99 2.96 1ap8A1 SER 55 H 0.02 0.58 -0.17 -0.55 8.46 8.35 1ap8A1 SER 55 HA 0.02 0.19 0.88 -0.75 4.49 4.82 1ap8A1 SER 55 HB2 0.01 -0.00 -0.03 -0.04 3.95 3.88 1ap8A1 SER 55 HB3 0.01 -0.05 0.06 -0.04 3.93 3.91 1ap8A1 GLU 56 H 0.02 0.39 -0.13 -0.55 8.60 8.34 1ap8A1 GLU 56 HA 0.01 0.20 0.67 -0.75 4.29 4.41 1ap8A1 GLU 56 HB2 0.01 -0.15 -0.39 -0.04 2.09 1.52 1ap8A1 GLU 56 HB3 -0.01 -0.03 0.03 -0.04 1.99 1.94 1ap8A1 GLU 56 HG2 -0.00 0.08 -0.05 -0.04 2.34 2.33 1ap8A1 GLU 56 HG3 0.00 0.00 -0.18 -0.04 2.34 2.12 1ap8A1 SER 57 H 0.01 0.08 -0.05 -0.55 8.46 7.95 1ap8A1 SER 57 HA 0.06 0.22 0.52 -0.75 4.49 4.54 1ap8A1 SER 57 HB2 0.02 0.16 0.11 -0.04 3.95 4.20 1ap8A1 SER 57 HB3 -0.00 0.08 -0.52 -0.04 3.93 3.44 1ap8A1 TRP 58 H 0.22 0.33 0.12 -0.55 7.97 8.09 1ap8A1 TRP 58 HA -0.05 0.02 0.37 -0.75 4.62 4.20 1ap8A1 TRP 58 HB2 -0.10 0.06 0.10 -0.04 3.23 3.25 1ap8A1 TRP 58 HB3 -0.06 0.02 0.12 -0.04 3.23 3.27 1ap8A1 TRP 58 HD1 -0.05 0.01 -0.14 -0.04 7.22 6.99 1ap8A1 TRP 58 HE1 -0.05 -0.04 -0.08 -0.04 10.20 9.98 1ap8A1 TRP 58 HE3 -0.12 -0.02 0.05 -0.04 7.59 7.46 1ap8A1 TRP 58 HZ2 -0.23 -0.07 -0.04 -0.04 7.44 7.06 1ap8A1 TRP 58 HZ3 -0.05 0.12 0.00 -0.04 7.13 7.16 1ap8A1 TRP 58 HH2 -0.05 0.07 -0.03 -0.04 7.19 7.15 1ap8A1 SER 59 H -0.01 0.01 -0.59 -0.55 8.46 7.32 1ap8A1 SER 59 HA -0.54 0.15 0.53 -0.75 4.49 3.88 1ap8A1 SER 59 HB2 -0.02 -0.09 0.02 -0.04 3.95 3.82 1ap8A1 SER 59 HB3 -0.11 0.09 -0.09 -0.04 3.93 3.77 1ap8A1 ASP 60 H -0.12 0.34 -0.22 -0.55 8.40 7.85 1ap8A1 ASP 60 HA -0.11 0.14 0.47 -0.75 4.63 4.38 1ap8A1 ASP 60 HB2 -0.05 -0.11 0.15 -0.04 2.71 2.66 1ap8A1 ASP 60 HB3 -0.05 -0.07 -0.04 -0.04 2.70 2.50 1ap8A1 LEU 61 H -0.23 0.15 -0.40 -0.55 8.37 7.34 1ap8A1 LEU 61 HA -0.09 0.10 0.64 -0.75 4.35 4.25 1ap8A1 LEU 61 HB2 -0.25 0.02 0.11 -0.04 1.64 1.48 1ap8A1 LEU 61 HB3 -0.06 -0.04 -0.08 -0.04 1.64 1.42 1ap8A1 LEU 61 HG -0.08 0.29 -0.06 -0.04 1.64 1.76 1ap8A1 LEU 61 HD13 0.06 -0.06 -0.21 -0.04 0.93 0.69 1ap8A1 LEU 61 HD23 -0.02 -0.00 -0.23 -0.04 0.89 0.59 1ap8A1 LEU 62 H -0.60 0.21 0.07 -0.55 8.37 7.50 1ap8A1 LEU 62 HA -0.29 0.00 0.23 -0.75 4.35 3.54 1ap8A1 LEU 62 HB2 -1.06 0.17 0.23 -0.04 1.64 0.94 1ap8A1 LEU 62 HB3 -0.51 0.00 -0.07 -0.04 1.64 1.02 1ap8A1 LEU 62 HG -1.52 -0.03 -0.01 -0.04 1.64 0.05 1ap8A1 LEU 62 HD13 -0.37 -0.02 -0.07 -0.04 0.93 0.42 1ap8A1 LEU 62 HD23 -0.05 0.02 -0.54 -0.04 0.89 0.28 1ap8A1 ARG 63 H -0.16 0.69 0.36 -0.55 8.46 8.80 1ap8A1 ARG 63 HA -0.22 0.23 0.92 -0.75 4.34 4.51 1ap8A1 ARG 63 HB2 0.09 0.02 0.31 -0.04 1.90 2.28 1ap8A1 ARG 63 HB3 -0.14 -0.09 0.12 -0.04 1.80 1.65 1ap8A1 ARG 63 HG2 -0.07 0.07 0.06 -0.04 1.67 1.69 1ap8A1 ARG 63 HG3 0.01 0.10 0.05 -0.04 1.67 1.79 1ap8A1 ARG 63 HD2 0.16 -0.07 0.04 -0.04 3.22 3.32 1ap8A1 ARG 63 HD3 0.11 -0.04 0.02 -0.04 3.22 3.27 1ap8A1 PRO 64 HA -0.11 -0.00 0.53 -0.51 4.44 4.36 1ap8A1 PRO 64 HB2 -0.57 0.02 0.01 -0.04 2.28 1.69 1ap8A1 PRO 64 HB3 -1.64 -0.01 0.04 -0.04 2.02 0.37 1ap8A1 PRO 64 HG2 -0.33 -0.00 0.15 -0.04 2.03 1.80 1ap8A1 PRO 64 HG3 -0.55 0.04 0.08 -0.04 2.03 1.56 1ap8A1 PRO 64 HD2 -0.26 0.07 0.28 -0.04 3.68 3.74 1ap8A1 PRO 64 HD3 -0.38 0.41 0.11 -0.04 3.65 3.75 1ap8A1 VAL 65 H 0.22 0.50 0.16 -0.55 8.24 8.58 1ap8A1 VAL 65 HA 0.00 0.15 0.69 -0.75 4.13 4.21 1ap8A1 VAL 65 HB 0.09 -0.16 0.21 -0.04 2.12 2.22 1ap8A1 VAL 65 HG13 -0.08 0.08 -0.46 -0.04 0.97 0.47 1ap8A1 VAL 65 HG23 0.03 0.04 0.13 -0.04 0.95 1.10 1ap8A1 THR 66 H 0.10 0.13 0.16 -0.55 8.28 8.12 1ap8A1 THR 66 HA 0.01 -0.03 0.37 -0.75 4.39 3.98 1ap8A1 THR 66 HB 0.18 0.02 0.11 -0.04 4.32 4.59 1ap8A1 THR 66 HG23 0.33 -0.02 -0.07 -0.04 1.22 1.42 1ap8A1 SER 67 H -0.60 0.10 0.05 -0.55 8.46 7.47 1ap8A1 SER 67 HA -0.50 0.44 1.07 -0.75 4.49 4.76 1ap8A1 SER 67 HB2 -0.39 -0.03 0.21 -0.04 3.95 3.70 1ap8A1 SER 67 HB3 -0.18 -0.01 0.06 -0.04 3.93 3.77 1ap8A1 PHE 68 H -1.67 0.35 0.13 -0.55 8.34 6.60 1ap8A1 PHE 68 HA -0.41 0.26 0.89 -0.75 4.62 4.61 1ap8A1 PHE 68 HB2 -0.59 -0.04 -0.01 -0.04 3.15 2.47 1ap8A1 PHE 68 HB3 -0.19 -0.15 0.11 -0.04 3.06 2.79 1ap8A1 PHE 68 HD2 -0.11 -0.04 -0.01 -0.04 7.28 7.07 1ap8A1 PHE 68 HE2 -0.02 0.02 -0.01 -0.04 7.38 7.33 1ap8A1 PHE 68 HZ -0.02 0.04 -0.01 -0.04 7.32 7.29 1ap8A1 GLN 69 H 0.09 0.13 0.09 -0.55 8.47 8.23 1ap8A1 GLN 69 HA 0.40 0.44 1.04 -0.75 4.36 5.48 1ap8A1 GLN 69 HB2 0.12 -0.22 0.20 -0.04 2.15 2.21 1ap8A1 GLN 69 HB3 0.06 0.24 -0.05 -0.04 2.02 2.23 1ap8A1 GLN 69 HG2 0.06 -0.08 0.02 -0.04 2.40 2.37 1ap8A1 GLN 69 HG3 0.06 0.05 -0.03 -0.04 2.39 2.43 1ap8A1 GLN 69 HE21 0.15 0.14 0.05 -0.04 6.97 7.26 1ap8A1 GLN 69 HE22 0.26 -0.04 0.06 -0.04 7.69 7.93 1ap8A1 THR 70 H 0.82 0.19 -0.15 -0.55 8.28 8.59 1ap8A1 THR 70 HA 0.05 0.01 1.25 -0.75 4.39 4.95 1ap8A1 THR 70 HB -0.88 -0.03 -0.44 -0.04 4.32 2.93 1ap8A1 THR 70 HG23 -0.27 0.06 -0.37 -0.04 1.22 0.59 1ap8A1 VAL 71 H 0.23 0.29 0.33 -0.55 8.24 8.55 1ap8A1 VAL 71 HA 0.04 0.20 0.87 -0.75 4.13 4.49 1ap8A1 VAL 71 HB -0.08 0.04 -0.04 -0.04 2.12 1.99 1ap8A1 VAL 71 HG13 -0.11 0.05 -0.25 -0.04 0.97 0.62 1ap8A1 VAL 71 HG23 0.18 -0.06 0.01 -0.04 0.95 1.04 1ap8A1 GLU 72 H 0.54 0.01 0.16 -0.55 8.60 8.76 1ap8A1 GLU 72 HA 0.43 0.15 0.34 -0.75 4.29 4.45 1ap8A1 GLU 72 HB2 0.31 -0.13 0.12 -0.04 2.09 2.35 1ap8A1 GLU 72 HB3 0.07 0.10 0.01 -0.04 1.99 2.13 1ap8A1 GLU 72 HG2 0.40 -0.09 0.16 -0.04 2.34 2.77 1ap8A1 GLU 72 HG3 -0.26 0.04 0.10 -0.04 2.34 2.17 1ap8A1 GLU 73 H 0.44 0.02 -0.28 -0.55 8.60 8.23 1ap8A1 GLU 73 HA 0.26 0.12 0.34 -0.75 4.29 4.25 1ap8A1 GLU 73 HB2 0.74 -0.10 -0.02 -0.04 2.09 2.68 1ap8A1 GLU 73 HB3 0.57 0.09 -0.06 -0.04 1.99 2.55 1ap8A1 GLU 73 HG2 0.15 -0.03 -0.02 -0.04 2.34 2.40 1ap8A1 GLU 73 HG3 0.30 0.01 -0.04 -0.04 2.34 2.56 1ap8A1 PHE 74 H 0.67 0.09 -0.23 -0.55 8.34 8.32 1ap8A1 PHE 74 HA 0.10 0.03 0.30 -0.75 4.62 4.31 1ap8A1 PHE 74 HB2 -0.69 0.03 0.09 -0.04 3.15 2.53 1ap8A1 PHE 74 HB3 -0.22 0.08 0.03 -0.04 3.06 2.90 1ap8A1 PHE 74 HD2 -0.72 0.03 -0.10 -0.04 7.28 6.45 1ap8A1 PHE 74 HE2 -0.25 0.02 -0.10 -0.04 7.38 7.01 1ap8A1 PHE 74 HZ -0.19 -0.01 -0.14 -0.04 7.32 6.95 1ap8A1 TRP 75 H 0.44 0.69 -0.36 -0.55 7.97 8.19 1ap8A1 TRP 75 HA 0.07 -0.05 0.29 -0.75 4.62 4.18 1ap8A1 TRP 75 HB2 0.06 0.18 0.04 -0.04 3.23 3.46 1ap8A1 TRP 75 HB3 0.07 0.13 0.04 -0.04 3.23 3.43 1ap8A1 TRP 75 HD1 0.02 -0.10 0.11 -0.04 7.22 7.21 1ap8A1 TRP 75 HE1 -0.01 0.02 -0.04 -0.04 10.20 10.12 1ap8A1 TRP 75 HE3 0.03 -0.07 -0.14 -0.04 7.59 7.37 1ap8A1 TRP 75 HZ2 -0.02 0.01 -0.03 -0.04 7.44 7.36 1ap8A1 TRP 75 HZ3 0.01 0.02 -0.06 -0.04 7.13 7.05 1ap8A1 TRP 75 HH2 -0.01 0.02 -0.03 -0.04 7.19 7.13 1ap8A1 ALA 76 H 0.31 0.55 -0.49 -0.55 8.40 8.23 1ap8A1 ALA 76 HA 0.05 -0.00 0.43 -0.75 4.34 4.07 1ap8A1 ALA 76 HB3 0.11 -0.03 0.20 -0.04 1.41 1.64 1ap8A1 ILE 77 H 0.11 0.33 0.00 -0.55 8.25 8.15 1ap8A1 ILE 77 HA -0.10 0.02 0.32 -0.75 4.18 3.67 1ap8A1 ILE 77 HB 0.01 0.12 0.07 -0.04 1.89 2.06 1ap8A1 ILE 77 HG12 -0.10 -0.01 0.01 -0.04 1.49 1.35 1ap8A1 ILE 77 HG13 -0.01 -0.04 0.07 -0.04 1.21 1.18 1ap8A1 ILE 77 HG23 -0.40 -0.02 -0.03 -0.04 0.93 0.45 1ap8A1 ILE 77 HD13 -0.11 0.04 -0.02 -0.04 0.88 0.75 1ap8A1 ILE 78 H 0.23 0.31 -0.72 -0.55 8.25 7.51 1ap8A1 ILE 78 HA 0.17 -0.04 0.54 -0.75 4.18 4.10 1ap8A1 ILE 78 HB 0.47 0.16 0.05 -0.04 1.89 2.53 1ap8A1 ILE 78 HG12 0.28 -0.10 -0.13 -0.04 1.49 1.50 1ap8A1 ILE 78 HG13 0.36 0.27 0.03 -0.04 1.21 1.83 1ap8A1 ILE 78 HG23 0.14 -0.03 0.02 -0.04 0.93 1.02 1ap8A1 ILE 78 HD13 -0.06 -0.03 -0.14 -0.04 0.88 0.60 1ap8A1 GLN 79 H 0.15 0.56 0.10 -0.55 8.47 8.73 1ap8A1 GLN 79 HA 0.01 -0.04 0.39 -0.75 4.36 3.96 1ap8A1 GLN 79 HB2 0.01 0.10 0.40 -0.04 2.15 2.62 1ap8A1 GLN 79 HB3 -0.03 -0.04 0.00 -0.04 2.02 1.91 1ap8A1 GLN 79 HG2 -0.13 -0.04 0.03 -0.04 2.40 2.22 1ap8A1 GLN 79 HG3 -0.20 -0.02 0.08 -0.04 2.39 2.21 1ap8A1 GLN 79 HE21 -0.61 0.05 -0.12 -0.04 6.97 6.24 1ap8A1 GLN 79 HE22 -0.37 -0.08 -0.25 -0.04 7.69 6.94 1ap8A1 ASN 80 H 0.04 0.29 -0.64 -0.55 8.53 7.68 1ap8A1 ASN 80 HA 0.01 0.03 0.38 -0.75 4.76 4.43 1ap8A1 ASN 80 HB2 0.02 0.15 0.00 -0.04 2.88 3.01 1ap8A1 ASN 80 HB3 0.01 -0.05 0.03 -0.04 2.79 2.74 1ap8A1 ASN 80 HD21 -0.04 -0.05 -0.05 -0.04 7.03 6.86 1ap8A1 ASN 80 HD22 -0.02 0.00 -0.01 -0.04 7.74 7.67 1ap8A1 ILE 81 H 0.08 0.81 -0.47 -0.55 8.25 8.12 1ap8A1 ILE 81 HA 0.10 -0.14 0.32 -0.75 4.18 3.71 1ap8A1 ILE 81 HB 0.06 -0.05 0.18 -0.04 1.89 2.05 1ap8A1 ILE 81 HG12 0.04 0.26 -0.67 -0.04 1.49 1.08 1ap8A1 ILE 81 HG13 0.04 0.14 -0.47 -0.04 1.21 0.88 1ap8A1 ILE 81 HG23 0.09 0.01 0.03 -0.04 0.93 1.01 1ap8A1 ILE 81 HD13 0.03 -0.03 -0.02 -0.04 0.88 0.81 1ap8A1 PRO 82 HA 0.06 0.23 0.39 -0.51 4.44 4.61 1ap8A1 PRO 82 HB2 0.12 -0.09 -0.11 -0.04 2.28 2.17 1ap8A1 PRO 82 HB3 0.07 0.15 -0.09 -0.04 2.02 2.11 1ap8A1 PRO 82 HG2 0.26 -0.04 -0.08 -0.04 2.03 2.12 1ap8A1 PRO 82 HG3 0.07 0.07 -0.09 -0.04 2.03 2.04 1ap8A1 PRO 82 HD2 0.18 -0.09 0.07 -0.04 3.68 3.80 1ap8A1 PRO 82 HD3 0.09 0.06 -0.42 -0.04 3.65 3.34 1ap8A1 GLU 83 H 0.15 0.20 -0.17 -0.55 8.60 8.24 1ap8A1 GLU 83 HA 0.08 0.05 0.46 -0.75 4.29 4.13 1ap8A1 GLU 83 HB2 0.15 0.05 -0.03 -0.04 2.09 2.22 1ap8A1 GLU 83 HB3 0.18 -0.07 -0.03 -0.04 1.99 2.03 1ap8A1 GLU 83 HG2 0.29 -0.03 -0.07 -0.04 2.34 2.49 1ap8A1 GLU 83 HG3 0.34 -0.02 -0.10 -0.04 2.34 2.52 1ap8A1 PRO 84 HA 0.12 -0.18 0.33 -0.51 4.44 4.20 1ap8A1 PRO 84 HB2 0.08 0.49 -0.05 -0.04 2.28 2.76 1ap8A1 PRO 84 HB3 0.08 -0.31 -0.06 -0.04 2.02 1.68 1ap8A1 PRO 84 HG2 0.08 0.36 -0.11 -0.04 2.03 2.33 1ap8A1 PRO 84 HG3 0.08 0.04 -0.03 -0.04 2.03 2.08 1ap8A1 PRO 84 HD2 0.11 0.04 -0.77 -0.04 3.68 3.02 1ap8A1 PRO 84 HD3 0.11 0.06 -0.09 -0.04 3.65 3.70 1ap8A1 HIS 85 H 0.16 0.87 -0.10 -0.55 8.41 8.79 1ap8A1 HIS 85 HA 0.01 -0.02 0.36 -0.75 4.63 4.23 1ap8A1 HIS 85 HB2 0.02 -0.28 -0.45 -0.04 3.26 2.51 1ap8A1 HIS 85 HB3 0.02 0.17 0.37 -0.04 3.20 3.71 1ap8A1 HIS 85 HD2 0.01 0.05 0.08 -0.04 6.97 7.07 1ap8A1 HIS 85 HE1 -0.02 -0.03 0.09 -0.04 7.75 7.74 1ap8A1 GLU 86 H 0.04 0.16 -0.23 -0.55 8.60 8.02 1ap8A1 GLU 86 HA 0.01 0.18 0.86 -0.75 4.29 4.59 1ap8A1 GLU 86 HB2 0.06 -0.22 -0.11 -0.04 2.09 1.79 1ap8A1 GLU 86 HB3 0.04 -0.01 0.16 -0.04 1.99 2.13 1ap8A1 GLU 86 HG2 0.05 0.05 0.01 -0.04 2.34 2.40 1ap8A1 GLU 86 HG3 0.06 -0.01 -0.10 -0.04 2.34 2.25 1ap8A1 LEU 87 H -0.02 -0.06 0.21 -0.55 8.37 7.95 1ap8A1 LEU 87 HA 0.00 0.26 0.93 -0.75 4.35 4.79 1ap8A1 LEU 87 HB2 0.05 0.03 0.10 -0.04 1.64 1.78 1ap8A1 LEU 87 HB3 0.05 0.05 0.05 -0.04 1.64 1.74 1ap8A1 LEU 87 HG -0.00 0.12 -0.28 -0.04 1.64 1.44 1ap8A1 LEU 87 HD13 0.02 -0.01 -0.11 -0.04 0.93 0.79 1ap8A1 LEU 87 HD23 -0.02 -0.01 0.06 -0.04 0.89 0.88 1ap8A1 PRO 88 HA -0.03 0.09 0.40 -0.51 4.44 4.38 1ap8A1 PRO 88 HB2 -0.00 0.05 0.17 -0.04 2.28 2.45 1ap8A1 PRO 88 HB3 -0.01 -0.00 0.09 -0.04 2.02 2.06 1ap8A1 PRO 88 HG2 0.02 0.16 0.00 -0.04 2.03 2.17 1ap8A1 PRO 88 HG3 0.01 0.00 0.05 -0.04 2.03 2.05 1ap8A1 PRO 88 HD2 0.03 0.09 0.12 -0.04 3.68 3.88 1ap8A1 PRO 88 HD3 0.01 0.14 0.18 -0.04 3.65 3.94 1ap8A1 LEU 89 H -0.06 0.34 -0.81 -0.55 8.37 7.30 1ap8A1 LEU 89 HA -0.05 -0.08 0.19 -0.75 4.35 3.66 1ap8A1 LEU 89 HB2 -0.04 0.14 -0.32 -0.04 1.64 1.38 1ap8A1 LEU 89 HB3 -0.04 -0.00 -0.15 -0.04 1.64 1.40 1ap8A1 LEU 89 HG -0.12 0.14 0.02 -0.04 1.64 1.64 1ap8A1 LEU 89 HD13 -0.06 0.05 -0.21 -0.04 0.93 0.67 1ap8A1 LEU 89 HD23 -0.09 0.02 0.08 -0.04 0.89 0.86 1ap8A1 LYS 90 H -0.03 -0.12 -0.45 -0.55 8.42 7.27 1ap8A1 LYS 90 HA -0.01 0.12 0.52 -0.75 4.32 4.19 1ap8A1 LYS 90 HB2 -0.00 -0.18 -0.05 -0.04 1.87 1.59 1ap8A1 LYS 90 HB3 0.01 0.33 -0.18 -0.04 1.79 1.91 1ap8A1 LYS 90 HG2 0.04 0.10 0.19 -0.04 1.46 1.75 1ap8A1 LYS 90 HG3 0.02 -0.04 0.15 -0.04 1.46 1.55 1ap8A1 LYS 90 HD2 0.01 -0.00 -0.02 -0.04 1.69 1.64 1ap8A1 LYS 90 HD3 0.03 -0.05 -0.03 -0.04 1.68 1.58 1ap8A1 LYS 90 HE2 0.02 -0.03 0.01 -0.04 2.99 2.95 1ap8A1 LYS 90 HE3 0.01 0.01 0.05 -0.04 2.99 3.01 1ap8A1 SER 91 H -0.05 -0.35 -0.83 -0.55 8.46 6.68 1ap8A1 SER 91 HA 0.02 0.34 0.58 -0.75 4.49 4.68 1ap8A1 SER 91 HB2 -0.10 -0.01 -0.07 -0.04 3.95 3.73 1ap8A1 SER 91 HB3 -0.30 -0.22 -0.04 -0.04 3.93 3.32 1ap8A1 ASP 92 H 0.02 0.30 0.18 -0.55 8.40 8.35 1ap8A1 ASP 92 HA 0.03 0.28 1.00 -0.75 4.63 5.18 1ap8A1 ASP 92 HB2 0.33 0.10 -0.21 -0.04 2.71 2.89 1ap8A1 ASP 92 HB3 0.78 -0.12 0.20 -0.04 2.70 3.53 1ap8A1 TYR 93 H -0.12 0.38 0.26 -0.55 8.29 8.25 1ap8A1 TYR 93 HA 0.24 0.08 0.95 -0.75 4.56 5.08 1ap8A1 TYR 93 HB2 0.03 -0.08 0.11 -0.04 3.06 3.08 1ap8A1 TYR 93 HB3 0.04 0.03 0.00 -0.04 2.98 3.01 1ap8A1 TYR 93 HD2 0.17 0.01 -0.26 -0.04 7.15 7.03 1ap8A1 TYR 93 HE2 0.08 0.06 -0.12 -0.04 6.85 6.83 1ap8A1 HIS 94 H 0.25 0.44 0.24 -0.55 8.41 8.79 1ap8A1 HIS 94 HA -0.22 0.10 0.99 -0.75 4.63 4.74 1ap8A1 HIS 94 HB2 0.22 0.10 0.19 -0.04 3.26 3.74 1ap8A1 HIS 94 HB3 0.12 -0.08 0.04 -0.04 3.20 3.23 1ap8A1 HIS 94 HD2 0.34 0.17 -0.10 -0.04 6.97 7.34 1ap8A1 HIS 94 HE1 0.48 -0.04 -0.10 -0.04 7.75 8.05 1ap8A1 VAL 95 H -0.69 0.49 0.26 -0.55 8.24 7.75 1ap8A1 VAL 95 HA -0.77 0.40 0.98 -0.75 4.13 3.98 1ap8A1 VAL 95 HB -0.19 -0.12 -0.01 -0.04 2.12 1.76 1ap8A1 VAL 95 HG13 0.04 -0.02 -0.12 -0.04 0.97 0.83 1ap8A1 VAL 95 HG23 -0.48 0.06 -0.08 -0.04 0.95 0.41 1ap8A1 PHE 96 H -0.22 0.36 0.35 -0.55 8.34 8.27 1ap8A1 PHE 96 HA 0.10 0.07 0.55 -0.75 4.62 4.58 1ap8A1 PHE 96 HB2 0.10 0.01 0.12 -0.04 3.15 3.33 1ap8A1 PHE 96 HB3 0.09 -0.06 0.53 -0.04 3.06 3.58 1ap8A1 PHE 96 HD2 -0.10 0.03 -0.09 -0.04 7.28 7.09 1ap8A1 PHE 96 HE2 -0.72 0.06 -0.15 -0.04 7.38 6.53 1ap8A1 PHE 96 HZ 0.41 -0.00 -0.19 -0.04 7.32 7.50 1ap8A1 ARG 97 H 0.24 0.18 0.33 -0.55 8.46 8.66 1ap8A1 ARG 97 HA 0.08 0.23 0.43 -0.75 4.34 4.33 1ap8A1 ARG 97 HB2 0.17 -0.08 -0.46 -0.04 1.90 1.50 1ap8A1 ARG 97 HB3 0.10 0.02 -0.02 -0.04 1.80 1.85 1ap8A1 ARG 97 HG2 0.07 0.02 0.14 -0.04 1.67 1.86 1ap8A1 ARG 97 HG3 0.07 0.09 0.41 -0.04 1.67 2.21 1ap8A1 ARG 97 HD2 -0.01 -0.17 -0.11 -0.04 3.22 2.88 1ap8A1 ARG 97 HD3 0.00 -0.07 -0.34 -0.04 3.22 2.78 1ap8A1 ASN 98 H 0.16 -0.00 0.30 -0.55 8.53 8.44 1ap8A1 ASN 98 HA 0.08 0.00 0.48 -0.75 4.76 4.57 1ap8A1 ASN 98 HB2 0.10 -0.01 0.42 -0.04 2.88 3.35 1ap8A1 ASN 98 HB3 0.06 0.14 0.19 -0.04 2.79 3.14 1ap8A1 ASN 98 HD21 0.15 0.16 0.12 -0.04 7.03 7.41 1ap8A1 ASN 98 HD22 0.10 -0.02 0.07 -0.04 7.74 7.85 1ap8A1 ASP 99 H 0.06 -0.09 0.07 -0.55 8.40 7.90 1ap8A1 ASP 99 HA 0.03 0.23 0.99 -0.75 4.63 5.12 1ap8A1 ASP 99 HB2 0.03 0.04 -0.01 -0.04 2.71 2.72 1ap8A1 ASP 99 HB3 0.03 -0.12 0.07 -0.04 2.70 2.64 1ap8A1 VAL 100 H 0.03 -0.15 -0.09 -0.55 8.24 7.48 1ap8A1 VAL 100 HA 0.00 0.29 0.81 -0.75 4.13 4.47 1ap8A1 VAL 100 HB -0.01 0.11 -0.12 -0.04 2.12 2.06 1ap8A1 VAL 100 HG13 -0.03 -0.02 -0.02 -0.04 0.97 0.86 1ap8A1 VAL 100 HG23 -0.04 -0.02 -0.01 -0.04 0.95 0.84 1ap8A1 ARG 101 H -0.13 0.03 0.06 -0.55 8.46 7.88 1ap8A1 ARG 101 HA -0.96 -0.08 0.10 -0.75 4.34 2.64 1ap8A1 ARG 101 HB2 -0.05 -0.08 -0.05 -0.04 1.90 1.69 1ap8A1 ARG 101 HB3 0.01 0.15 0.15 -0.04 1.80 2.07 1ap8A1 ARG 101 HG2 -0.61 -0.10 0.06 -0.04 1.67 0.97 1ap8A1 ARG 101 HG3 0.05 0.27 -0.07 -0.04 1.67 1.88 1ap8A1 ARG 101 HD2 0.46 -0.02 -0.01 -0.04 3.22 3.62 1ap8A1 ARG 101 HD3 0.16 -0.05 0.06 -0.04 3.22 3.34 1ap8A1 PRO 102 HA 0.31 0.21 0.44 -0.51 4.44 4.89 1ap8A1 PRO 102 HB2 0.12 0.02 -0.06 -0.04 2.28 2.32 1ap8A1 PRO 102 HB3 0.10 0.13 0.00 -0.04 2.02 2.21 1ap8A1 PRO 102 HG2 0.02 -0.28 -0.12 -0.04 2.03 1.61 1ap8A1 PRO 102 HG3 0.01 0.22 -0.14 -0.04 2.03 2.08 1ap8A1 PRO 102 HD2 -0.10 -0.05 0.07 -0.04 3.68 3.56 1ap8A1 PRO 102 HD3 -0.02 0.23 0.02 -0.04 3.65 3.84 1ap8A1 GLU 103 H 0.10 0.05 0.02 -0.55 8.60 8.23 1ap8A1 GLU 103 HA 0.70 0.18 0.22 -0.75 4.29 4.63 1ap8A1 GLU 103 HB2 0.34 0.07 -0.64 -0.04 2.09 1.81 1ap8A1 GLU 103 HB3 0.48 -0.19 -0.02 -0.04 1.99 2.21 1ap8A1 GLU 103 HG2 0.61 -0.09 0.08 -0.04 2.34 2.90 1ap8A1 GLU 103 HG3 0.69 0.20 0.22 -0.04 2.34 3.41 1ap8A1 TRP 104 H 0.85 0.32 0.07 -0.55 7.97 8.67 1ap8A1 TRP 104 HA -0.99 0.03 0.27 -0.75 4.62 3.17 1ap8A1 TRP 104 HB2 0.65 0.06 0.02 -0.04 3.23 3.92 1ap8A1 TRP 104 HB3 0.50 0.02 0.10 -0.04 3.23 3.81 1ap8A1 TRP 104 HD1 -0.05 -0.06 -0.51 -0.04 7.22 6.57 1ap8A1 TRP 104 HE1 -0.18 0.03 -0.14 -0.04 10.20 9.87 1ap8A1 TRP 104 HE3 0.28 -0.01 -0.09 -0.04 7.59 7.73 1ap8A1 TRP 104 HZ2 -0.16 0.02 -0.08 -0.04 7.44 7.18 1ap8A1 TRP 104 HZ3 -0.01 0.03 -0.10 -0.04 7.13 7.01 1ap8A1 TRP 104 HH2 -0.12 0.02 -0.07 -0.04 7.19 6.98 1ap8A1 GLU 105 H 0.46 -0.06 -0.92 -0.55 8.60 7.53 1ap8A1 GLU 105 HA 0.02 0.20 0.53 -0.75 4.29 4.29 1ap8A1 GLU 105 HB2 0.41 -0.06 -0.04 -0.04 2.09 2.37 1ap8A1 GLU 105 HB3 0.21 0.00 -0.10 -0.04 1.99 2.06 1ap8A1 GLU 105 HG2 0.14 0.00 -0.05 -0.04 2.34 2.39 1ap8A1 GLU 105 HG3 0.09 0.13 0.10 -0.04 2.34 2.62 1ap8A1 ASP 106 H 0.05 0.39 0.02 -0.55 8.40 8.30 1ap8A1 ASP 106 HA -0.06 0.28 0.87 -0.75 4.63 4.96 1ap8A1 ASP 106 HB2 0.06 -0.08 -0.03 -0.04 2.71 2.62 1ap8A1 ASP 106 HB3 0.00 0.03 0.02 -0.04 2.70 2.71 1ap8A1 GLU 107 H -0.12 1.21 0.31 -0.55 8.60 9.45 1ap8A1 GLU 107 HA -0.13 -0.08 0.37 -0.75 4.29 3.70 1ap8A1 GLU 107 HB2 -0.50 0.12 -0.37 -0.04 2.09 1.30 1ap8A1 GLU 107 HB3 -0.58 0.08 -0.20 -0.04 1.99 1.25 1ap8A1 GLU 107 HG2 -0.30 -0.20 -0.06 -0.04 2.34 1.74 1ap8A1 GLU 107 HG3 0.15 0.07 -0.23 -0.04 2.34 2.29 1ap8A1 ALA 108 H -0.37 0.15 -0.67 -0.55 8.40 6.97 1ap8A1 ALA 108 HA -0.18 0.04 0.38 -0.75 4.34 3.83 1ap8A1 ALA 108 HB3 -0.22 0.06 -0.09 -0.04 1.41 1.11 1ap8A1 ASN 109 H -0.13 0.03 -0.36 -0.55 8.53 7.52 1ap8A1 ASN 109 HA -0.16 0.03 0.29 -0.75 4.76 4.16 1ap8A1 ASN 109 HB2 -0.07 0.01 0.12 -0.04 2.88 2.90 1ap8A1 ASN 109 HB3 -0.07 -0.14 0.31 -0.04 2.79 2.84 1ap8A1 ASN 109 HD21 -0.04 0.00 -0.18 -0.04 7.03 6.77 1ap8A1 ASN 109 HD22 -0.07 -0.01 -0.08 -0.04 7.74 7.54 1ap8A1 ALA 110 H -0.09 0.17 -1.00 -0.55 8.40 6.93 1ap8A1 ALA 110 HA -0.04 0.02 0.23 -0.75 4.34 3.79 1ap8A1 ALA 110 HB3 -0.02 -0.07 0.06 -0.04 1.41 1.34 1ap8A1 LYS 111 H -0.10 0.47 -0.77 -0.55 8.42 7.46 1ap8A1 LYS 111 HA -0.24 -0.08 0.22 -0.75 4.32 3.46 1ap8A1 LYS 111 HB2 -0.04 0.33 0.63 -0.04 1.87 2.75 1ap8A1 LYS 111 HB3 -0.07 -0.16 0.25 -0.04 1.79 1.78 1ap8A1 LYS 111 HG2 -0.15 0.17 -0.21 -0.04 1.46 1.23 1ap8A1 LYS 111 HG3 -0.07 0.14 -0.34 -0.04 1.46 1.15 1ap8A1 LYS 111 HD2 -0.06 -0.03 0.02 -0.04 1.69 1.58 1ap8A1 LYS 111 HD3 -0.07 -0.07 0.06 -0.04 1.68 1.56 1ap8A1 LYS 111 HE2 -0.17 0.00 0.01 -0.04 2.99 2.79 1ap8A1 LYS 111 HE3 -0.08 -0.02 0.00 -0.04 2.99 2.84 1ap8A1 GLY 112 H 0.07 0.15 -0.08 -0.55 8.43 8.02 1ap8A1 GLY 112 HA2 0.03 0.10 0.59 -0.51 4.01 4.22 1ap8A1 GLY 112 HA3 0.03 0.21 -0.17 -0.51 4.01 3.57 1ap8A1 GLY 113 H 0.07 0.37 0.25 -0.55 8.43 8.57 1ap8A1 GLY 113 HA2 0.11 -0.20 0.46 -0.51 4.01 3.87 1ap8A1 GLY 113 HA3 0.18 0.09 0.42 -0.51 4.01 4.19 1ap8A1 LYS 114 H 0.44 1.22 0.37 -0.55 8.42 9.89 1ap8A1 LYS 114 HA 0.68 0.22 0.94 -0.75 4.32 5.40 1ap8A1 LYS 114 HB2 0.11 0.06 0.09 -0.04 1.87 2.09 1ap8A1 LYS 114 HB3 0.34 0.01 -0.06 -0.04 1.79 2.04 1ap8A1 LYS 114 HG2 -1.02 0.03 -0.21 -0.04 1.46 0.22 1ap8A1 LYS 114 HG3 -0.27 -0.16 -0.50 -0.04 1.46 0.49 1ap8A1 LYS 114 HD2 -0.76 0.01 -0.10 -0.04 1.69 0.80 1ap8A1 LYS 114 HD3 -0.40 -0.01 -0.14 -0.04 1.68 1.09 1ap8A1 LYS 114 HE2 0.48 0.00 -0.14 -0.04 2.99 3.29 1ap8A1 LYS 114 HE3 -0.27 -0.02 -0.07 -0.04 2.99 2.60 1ap8A1 TRP 115 H 0.79 0.65 0.23 -0.55 7.97 9.10 1ap8A1 TRP 115 HA -0.14 0.12 0.84 -0.75 4.62 4.68 1ap8A1 TRP 115 HB2 0.25 0.06 0.24 -0.04 3.23 3.75 1ap8A1 TRP 115 HB3 0.06 0.04 0.04 -0.04 3.23 3.33 1ap8A1 TRP 115 HD1 0.28 0.00 -0.04 -0.04 7.22 7.42 1ap8A1 TRP 115 HE1 0.43 0.05 -0.40 -0.04 10.20 10.24 1ap8A1 TRP 115 HE3 0.13 -0.16 -0.66 -0.04 7.59 6.87 1ap8A1 TRP 115 HZ2 0.17 0.03 -0.09 -0.04 7.44 7.50 1ap8A1 TRP 115 HZ3 0.06 -0.01 -0.41 -0.04 7.13 6.73 1ap8A1 TRP 115 HH2 0.06 0.06 -0.16 -0.04 7.19 7.11 1ap8A1 SER 116 H -0.60 0.77 0.46 -0.55 8.46 8.54 1ap8A1 SER 116 HA -0.37 0.49 1.06 -0.75 4.49 4.91 1ap8A1 SER 116 HB2 -0.15 0.00 -0.04 -0.04 3.95 3.72 1ap8A1 SER 116 HB3 -0.28 -0.10 -0.02 -0.04 3.93 3.48 1ap8A1 PHE 117 H -0.05 0.35 0.15 -0.55 8.34 8.24 1ap8A1 PHE 117 HA -0.12 0.04 0.80 -0.75 4.62 4.59 1ap8A1 PHE 117 HB2 -0.28 -0.11 0.12 -0.04 3.15 2.83 1ap8A1 PHE 117 HB3 -0.09 0.15 0.01 -0.04 3.06 3.09 1ap8A1 PHE 117 HD2 0.03 0.01 -0.12 -0.04 7.28 7.15 1ap8A1 PHE 117 HE2 0.57 -0.08 -0.40 -0.04 7.38 7.43 1ap8A1 PHE 117 HZ 0.79 -0.08 -0.18 -0.04 7.32 7.81 1ap8A1 GLN 118 H -0.10 0.05 -0.10 -0.55 8.47 7.78 1ap8A1 GLN 118 HA -0.28 0.37 0.71 -0.75 4.36 4.41 1ap8A1 GLN 118 HB2 -0.15 -0.01 -0.01 -0.04 2.15 1.94 1ap8A1 GLN 118 HB3 -0.15 -0.12 0.07 -0.04 2.02 1.78 1ap8A1 GLN 118 HG2 -0.23 -0.09 -0.23 -0.04 2.40 1.81 1ap8A1 GLN 118 HG3 -0.21 0.18 -0.17 -0.04 2.39 2.15 1ap8A1 GLN 118 HE21 -0.09 0.05 -0.07 -0.04 6.97 6.81 1ap8A1 GLN 118 HE22 -0.06 -0.02 -0.05 -0.04 7.69 7.51 1ap8A1 LEU 119 H -0.39 0.78 0.26 -0.55 8.37 8.47 1ap8A1 LEU 119 HA -0.84 0.05 0.71 -0.75 4.35 3.52 1ap8A1 LEU 119 HB2 -0.26 0.04 -0.03 -0.04 1.64 1.36 1ap8A1 LEU 119 HB3 -0.20 -0.09 0.00 -0.04 1.64 1.32 1ap8A1 LEU 119 HG 0.09 -0.05 -0.02 -0.04 1.64 1.62 1ap8A1 LEU 119 HD13 0.06 0.01 -0.05 -0.04 0.93 0.90 1ap8A1 LEU 119 HD23 -0.02 -0.04 -0.15 -0.04 0.89 0.63 1ap8A1 ARG 120 H -0.16 -0.00 0.15 -0.55 8.46 7.89 1ap8A1 ARG 120 HA -0.10 0.30 0.86 -0.75 4.34 4.65 1ap8A1 ARG 120 HB2 -0.01 -0.19 0.21 -0.04 1.90 1.86 1ap8A1 ARG 120 HB3 -0.04 0.08 0.06 -0.04 1.80 1.86 1ap8A1 ARG 120 HG2 -0.23 -0.01 -0.66 -0.04 1.67 0.73 1ap8A1 ARG 120 HG3 -0.06 -0.06 -0.03 -0.04 1.67 1.49 1ap8A1 ARG 120 HD2 -0.06 0.12 0.01 -0.04 3.22 3.25 1ap8A1 ARG 120 HD3 -0.08 0.01 -0.08 -0.04 3.22 3.03 1ap8A1 GLY 121 H 0.00 -0.05 0.18 -0.55 8.43 8.02 1ap8A1 GLY 121 HA2 -0.04 0.04 0.41 -0.51 4.01 3.91 1ap8A1 GLY 121 HA3 -0.01 0.03 0.34 -0.51 4.01 3.86 1ap8A1 LYS 122 H -0.09 0.11 0.21 -0.55 8.42 8.10 1ap8A1 LYS 122 HA -0.29 0.05 0.74 -0.75 4.32 4.07 1ap8A1 LYS 122 HB2 -0.16 0.03 0.15 -0.04 1.87 1.85 1ap8A1 LYS 122 HB3 -0.59 -0.02 0.09 -0.04 1.79 1.23 1ap8A1 LYS 122 HG2 -0.30 -0.00 0.06 -0.04 1.46 1.18 1ap8A1 LYS 122 HG3 -0.21 0.18 -0.04 -0.04 1.46 1.35 1ap8A1 LYS 122 HD2 -0.07 -0.06 0.17 -0.04 1.69 1.69 1ap8A1 LYS 122 HD3 -0.03 0.02 0.07 -0.04 1.68 1.70 1ap8A1 LYS 122 HE2 -0.03 0.13 0.03 -0.04 2.99 3.08 1ap8A1 LYS 122 HE3 -0.03 -0.05 0.03 -0.04 2.99 2.90 1ap8A1 GLY 123 H -0.12 0.02 0.20 -0.55 8.43 7.98 1ap8A1 GLY 123 HA2 -0.03 0.30 0.90 -0.51 4.01 4.66 1ap8A1 GLY 123 HA3 -0.02 0.03 0.29 -0.51 4.01 3.80 1ap8A1 ALA 124 H -0.06 -0.07 0.10 -0.55 8.40 7.83 1ap8A1 ALA 124 HA 0.07 0.24 0.36 -0.75 4.34 4.26 1ap8A1 ALA 124 HB3 0.03 0.02 -0.11 -0.04 1.41 1.31 1ap8A1 ASP 125 H 0.02 0.00 -0.85 -0.55 8.40 7.03 1ap8A1 ASP 125 HA 0.04 0.14 0.64 -0.75 4.63 4.70 1ap8A1 ASP 125 HB2 0.03 -0.03 0.15 -0.04 2.71 2.82 1ap8A1 ASP 125 HB3 0.03 0.15 -0.28 -0.04 2.70 2.56 1ap8A1 ILE 126 H 0.04 0.04 0.04 -0.55 8.25 7.83 1ap8A1 ILE 126 HA 0.01 0.31 0.78 -0.75 4.18 4.53 1ap8A1 ILE 126 HB 0.07 -0.09 0.10 -0.04 1.89 1.93 1ap8A1 ILE 126 HG12 0.02 0.32 -0.00 -0.04 1.49 1.78 1ap8A1 ILE 126 HG13 0.02 -0.17 -0.23 -0.04 1.21 0.78 1ap8A1 ILE 126 HG23 0.03 0.09 0.01 -0.04 0.93 1.02 1ap8A1 ILE 126 HD13 -0.01 -0.00 0.10 -0.04 0.88 0.93 1ap8A1 ASP 127 H 0.07 0.06 0.01 -0.55 8.40 7.99 1ap8A1 ASP 127 HA -0.15 0.11 0.31 -0.75 4.63 4.14 1ap8A1 ASP 127 HB2 0.11 0.01 -0.27 -0.04 2.71 2.52 1ap8A1 ASP 127 HB3 0.12 0.03 -0.09 -0.04 2.70 2.73 1ap8A1 GLU 128 H 0.02 0.04 -0.81 -0.55 8.60 7.31 1ap8A1 GLU 128 HA 0.01 0.12 0.49 -0.75 4.29 4.16 1ap8A1 GLU 128 HB2 0.04 -0.06 -0.06 -0.04 2.09 1.97 1ap8A1 GLU 128 HB3 0.01 0.10 -0.12 -0.04 1.99 1.94 1ap8A1 GLU 128 HG2 0.09 0.03 -0.01 -0.04 2.34 2.40 1ap8A1 GLU 128 HG3 0.08 -0.03 -0.03 -0.04 2.34 2.32 1ap8A1 LEU 129 H -0.02 0.19 -0.20 -0.55 8.37 7.79 1ap8A1 LEU 129 HA -0.12 0.11 0.49 -0.75 4.35 4.07 1ap8A1 LEU 129 HB2 -0.02 0.10 0.18 -0.04 1.64 1.85 1ap8A1 LEU 129 HB3 -0.06 0.04 0.00 -0.04 1.64 1.58 1ap8A1 LEU 129 HG -0.04 0.01 0.02 -0.04 1.64 1.58 1ap8A1 LEU 129 HD13 -0.02 -0.01 -0.19 -0.04 0.93 0.66 1ap8A1 LEU 129 HD23 -0.01 0.10 0.12 -0.04 0.89 1.06 1ap8A1 TRP 130 H 0.00 0.51 -0.06 -0.55 7.97 7.87 1ap8A1 TRP 130 HA -0.44 0.10 0.31 -0.75 4.62 3.84 1ap8A1 TRP 130 HB2 -0.48 0.09 -0.07 -0.04 3.23 2.73 1ap8A1 TRP 130 HB3 -0.61 0.00 0.03 -0.04 3.23 2.61 1ap8A1 TRP 130 HD1 -0.91 -0.01 -0.23 -0.04 7.22 6.03 1ap8A1 TRP 130 HE1 -0.37 0.01 -0.03 -0.04 10.20 9.77 1ap8A1 TRP 130 HE3 -0.58 0.00 -0.07 -0.04 7.59 6.90 1ap8A1 TRP 130 HZ2 -0.23 -0.01 -0.17 -0.04 7.44 6.98 1ap8A1 TRP 130 HZ3 -0.62 -0.03 0.04 -0.04 7.13 6.48 1ap8A1 TRP 130 HH2 -0.86 -0.02 -0.17 -0.04 7.19 6.10 1ap8A1 LEU 131 H -0.16 0.21 -0.64 -0.55 8.37 7.23 1ap8A1 LEU 131 HA -0.47 0.01 0.42 -0.75 4.35 3.56 1ap8A1 LEU 131 HB2 -0.12 0.26 0.17 -0.04 1.64 1.91 1ap8A1 LEU 131 HB3 -0.21 -0.03 -0.05 -0.04 1.64 1.31 1ap8A1 LEU 131 HG 0.03 -0.08 -0.02 -0.04 1.64 1.52 1ap8A1 LEU 131 HD13 0.13 -0.05 -0.02 -0.04 0.93 0.95 1ap8A1 LEU 131 HD23 0.11 -0.02 -0.07 -0.04 0.89 0.87 1ap8A1 ARG 132 H -0.30 0.49 -0.19 -0.55 8.46 7.91 1ap8A1 ARG 132 HA -0.49 -0.04 0.25 -0.75 4.34 3.31 1ap8A1 ARG 132 HB2 -0.27 0.18 0.20 -0.04 1.90 1.96 1ap8A1 ARG 132 HB3 -0.30 0.03 -0.07 -0.04 1.80 1.42 1ap8A1 ARG 132 HG2 -0.53 -0.08 0.04 -0.04 1.67 1.06 1ap8A1 ARG 132 HG3 -0.36 0.06 0.05 -0.04 1.67 1.38 1ap8A1 ARG 132 HD2 -0.22 0.02 -0.02 -0.04 3.22 2.97 1ap8A1 ARG 132 HD3 -0.33 -0.02 -0.02 -0.04 3.22 2.81 1ap8A1 THR 133 H -0.51 0.16 -1.19 -0.55 8.28 6.19 1ap8A1 THR 133 HA -0.36 0.08 0.47 -0.75 4.39 3.83 1ap8A1 THR 133 HB -0.95 0.21 0.06 -0.04 4.32 3.60 1ap8A1 THR 133 HG23 -0.52 -0.03 -0.05 -0.04 1.22 0.58 1ap8A1 LEU 134 H -0.76 0.36 0.02 -0.55 8.37 7.45 1ap8A1 LEU 134 HA -0.43 0.06 0.52 -0.75 4.35 3.75 1ap8A1 LEU 134 HB2 -0.57 -0.05 0.25 -0.04 1.64 1.22 1ap8A1 LEU 134 HB3 -0.34 -0.06 0.01 -0.04 1.64 1.21 1ap8A1 LEU 134 HG -1.83 0.38 0.07 -0.04 1.64 0.21 1ap8A1 LEU 134 HD13 -0.08 -0.04 -0.03 -0.04 0.93 0.74 1ap8A1 LEU 134 HD23 -0.73 -0.02 -0.11 -0.04 0.89 -0.00 1ap8A1 LEU 135 H -0.73 0.49 0.06 -0.55 8.37 7.64 1ap8A1 LEU 135 HA -1.07 0.01 0.27 -0.75 4.35 2.81 1ap8A1 LEU 135 HB2 -1.74 -0.05 -0.04 -0.04 1.64 -0.23 1ap8A1 LEU 135 HB3 -2.00 -0.02 -0.03 -0.04 1.64 -0.45 1ap8A1 LEU 135 HG -0.67 0.07 -0.12 -0.04 1.64 0.87 1ap8A1 LEU 135 HD13 -0.57 0.00 -0.33 -0.04 0.93 -0.01 1ap8A1 LEU 135 HD23 -0.63 -0.04 -0.36 -0.04 0.89 -0.18 1ap8A1 ALA 136 H -0.51 0.28 -0.74 -0.55 8.40 6.88 1ap8A1 ALA 136 HA -0.32 -0.06 0.35 -0.75 4.34 3.55 1ap8A1 ALA 136 HB3 -0.30 0.03 0.04 -0.04 1.41 1.14 1ap8A1 VAL 137 H -0.30 0.34 -0.45 -0.55 8.24 7.27 1ap8A1 VAL 137 HA -0.12 -0.03 0.19 -0.75 4.13 3.42 1ap8A1 VAL 137 HB -0.20 0.32 0.31 -0.04 2.12 2.51 1ap8A1 VAL 137 HG13 -0.07 -0.03 -0.29 -0.04 0.97 0.54 1ap8A1 VAL 137 HG23 -0.01 -0.05 -0.06 -0.04 0.95 0.78 1ap8A1 ILE 138 H -0.24 0.34 -0.63 -0.55 8.25 7.18 1ap8A1 ILE 138 HA -0.03 -0.00 0.26 -0.75 4.18 3.65 1ap8A1 ILE 138 HB -0.08 -0.06 -0.04 -0.04 1.89 1.68 1ap8A1 ILE 138 HG12 -0.30 0.17 0.01 -0.04 1.49 1.33 1ap8A1 ILE 138 HG13 -0.12 -0.15 -0.24 -0.04 1.21 0.66 1ap8A1 ILE 138 HG23 -0.27 0.04 -0.02 -0.04 0.93 0.65 1ap8A1 ILE 138 HD13 -0.94 -0.04 0.01 -0.04 0.88 -0.13 1ap8A1 GLY 139 H -0.14 0.31 -0.48 -0.55 8.43 7.58 1ap8A1 GLY 139 HA2 -0.03 0.15 0.56 -0.51 4.01 4.18 1ap8A1 GLY 139 HA3 -0.00 -0.16 0.29 -0.51 4.01 3.63 1ap8A1 GLU 140 H -0.06 0.08 0.11 -0.55 8.60 8.18 1ap8A1 GLU 140 HA -0.07 -0.04 0.29 -0.75 4.29 3.72 1ap8A1 GLU 140 HB2 -0.17 0.12 -0.04 -0.04 2.09 1.96 1ap8A1 GLU 140 HB3 -0.13 0.09 0.07 -0.04 1.99 1.98 1ap8A1 GLU 140 HG2 -0.10 -0.03 0.05 -0.04 2.34 2.22 1ap8A1 GLU 140 HG3 -0.18 -0.04 -0.00 -0.04 2.34 2.08 1ap8A1 THR 141 H -0.05 -0.13 -0.84 -0.55 8.28 6.70 1ap8A1 THR 141 HA -0.08 -0.04 0.20 -0.75 4.39 3.72 1ap8A1 THR 141 HB -0.11 0.01 0.11 -0.04 4.32 4.29 1ap8A1 THR 141 HG23 -0.07 -0.06 -0.12 -0.04 1.22 0.93 1ap8A1 ILE 142 H -0.08 0.76 -0.47 -0.55 8.25 7.92 1ap8A1 ILE 142 HA -0.07 0.07 0.48 -0.75 4.18 3.90 1ap8A1 ILE 142 HB -0.10 0.12 -0.06 -0.04 1.89 1.81 1ap8A1 ILE 142 HG12 -0.08 -0.04 -0.10 -0.04 1.49 1.24 1ap8A1 ILE 142 HG13 -0.07 0.00 0.05 -0.04 1.21 1.15 1ap8A1 ILE 142 HG23 -0.07 -0.03 -0.18 -0.04 0.93 0.60 1ap8A1 ILE 142 HD13 -0.12 -0.01 -0.12 -0.04 0.88 0.59 1ap8A1 ASP 143 H -0.06 0.04 -0.13 -0.55 8.40 7.70 1ap8A1 ASP 143 HA -0.05 -0.11 0.32 -0.75 4.63 4.04 1ap8A1 ASP 143 HB2 -0.06 0.22 -0.86 -0.04 2.71 1.97 1ap8A1 ASP 143 HB3 -0.05 0.02 0.01 -0.04 2.70 2.65 1ap8A1 GLU 144 H -0.04 0.10 0.13 -0.55 8.60 8.25 1ap8A1 GLU 144 HA -0.04 0.01 0.34 -0.75 4.29 3.84 1ap8A1 GLU 144 HB2 -0.04 -0.02 -0.39 -0.04 2.09 1.60 1ap8A1 GLU 144 HB3 -0.05 0.24 0.26 -0.04 1.99 2.40 1ap8A1 GLU 144 HG2 -0.04 -0.05 0.16 -0.04 2.34 2.36 1ap8A1 GLU 144 HG3 -0.03 -0.02 0.05 -0.04 2.34 2.30 1ap8A1 ASP 145 H -0.05 -0.15 -0.18 -0.55 8.40 7.47 1ap8A1 ASP 145 HA -0.07 0.03 0.38 -0.75 4.63 4.22 1ap8A1 ASP 145 HB2 -0.06 0.27 -0.79 -0.04 2.71 2.09 1ap8A1 ASP 145 HB3 -0.06 0.06 -0.17 -0.04 2.70 2.49 1ap8A1 ASP 146 H -0.05 0.11 -0.05 -0.55 8.40 7.87 1ap8A1 ASP 146 HA -0.02 0.23 0.44 -0.75 4.63 4.52 1ap8A1 ASP 146 HB2 -0.03 0.32 -0.10 -0.04 2.71 2.86 1ap8A1 ASP 146 HB3 -0.06 0.14 -0.04 -0.04 2.70 2.69 1ap8A1 SER 147 H -0.03 -0.32 -0.58 -0.55 8.46 6.98 1ap8A1 SER 147 HA -0.00 0.33 0.90 -0.75 4.49 4.96 1ap8A1 SER 147 HB2 -0.02 0.09 0.00 -0.04 3.95 3.99 1ap8A1 SER 147 HB3 -0.02 0.04 -0.03 -0.04 3.93 3.88 1ap8A1 GLN 148 H -0.03 -0.16 -0.03 -0.55 8.47 7.71 1ap8A1 GLN 148 HA -0.02 0.18 0.52 -0.75 4.36 4.27 1ap8A1 GLN 148 HB2 -0.04 -0.07 0.06 -0.04 2.15 2.05 1ap8A1 GLN 148 HB3 -0.06 0.02 -0.03 -0.04 2.02 1.92 1ap8A1 GLN 148 HG2 -0.05 0.04 0.06 -0.04 2.40 2.41 1ap8A1 GLN 148 HG3 -0.04 -0.09 0.15 -0.04 2.39 2.37 1ap8A1 GLN 148 HE21 -0.04 0.01 0.01 -0.04 6.97 6.92 1ap8A1 GLN 148 HE22 -0.03 0.03 -0.00 -0.04 7.69 7.64 1ap8A1 ILE 149 H -0.02 0.23 -0.21 -0.55 8.25 7.71 1ap8A1 ILE 149 HA 0.00 -0.32 0.83 -0.75 4.18 3.94 1ap8A1 ILE 149 HB -0.00 0.42 0.08 -0.04 1.89 2.35 1ap8A1 ILE 149 HG12 -0.05 0.06 -0.06 -0.04 1.49 1.40 1ap8A1 ILE 149 HG13 -0.04 -0.11 -0.07 -0.04 1.21 0.95 1ap8A1 ILE 149 HG23 0.09 0.04 -0.10 -0.04 0.93 0.91 1ap8A1 ILE 149 HD13 -0.08 0.01 -0.23 -0.04 0.88 0.54 1ap8A1 ASN 150 H 0.12 0.37 0.29 -0.55 8.53 8.77 1ap8A1 ASN 150 HA 0.08 0.19 0.93 -0.75 4.76 5.21 1ap8A1 ASN 150 HB2 0.07 -0.15 0.02 -0.04 2.88 2.77 1ap8A1 ASN 150 HB3 0.07 -0.01 -0.44 -0.04 2.79 2.38 1ap8A1 ASN 150 HD21 0.11 0.82 -0.30 -0.04 7.03 7.62 1ap8A1 ASN 150 HD22 0.23 -0.14 -0.17 -0.04 7.74 7.62 1ap8A1 GLY 151 H 0.27 0.78 0.40 -0.55 8.43 9.33 1ap8A1 GLY 151 HA2 0.28 0.10 0.64 -0.51 4.01 4.52 1ap8A1 GLY 151 HA3 0.54 -0.03 0.39 -0.51 4.01 4.41 1ap8A1 VAL 152 H 0.16 0.54 0.38 -0.55 8.24 8.77 1ap8A1 VAL 152 HA -0.01 -0.06 1.08 -0.75 4.13 4.39 1ap8A1 VAL 152 HB -0.03 0.05 0.16 -0.04 2.12 2.25 1ap8A1 VAL 152 HG13 0.02 -0.02 -0.08 -0.04 0.97 0.85 1ap8A1 VAL 152 HG23 -0.03 -0.01 -0.04 -0.04 0.95 0.83 1ap8A1 VAL 153 H -0.08 0.84 0.51 -0.55 8.24 8.97 1ap8A1 VAL 153 HA -0.30 0.11 0.80 -0.75 4.13 3.98 1ap8A1 VAL 153 HB -0.69 -0.09 -0.11 -0.04 2.12 1.19 1ap8A1 VAL 153 HG13 -0.49 0.07 -0.01 -0.04 0.97 0.50 1ap8A1 VAL 153 HG23 -1.32 -0.05 -0.25 -0.04 0.95 -0.71 1ap8A1 LEU 154 H -0.25 0.93 0.44 -0.55 8.37 8.94 1ap8A1 LEU 154 HA 0.32 0.02 0.97 -0.75 4.35 4.91 1ap8A1 LEU 154 HB2 0.30 0.05 -0.06 -0.04 1.64 1.88 1ap8A1 LEU 154 HB3 0.17 -0.03 0.05 -0.04 1.64 1.79 1ap8A1 LEU 154 HG 0.31 0.01 -0.04 -0.04 1.64 1.88 1ap8A1 LEU 154 HD13 0.25 -0.01 -0.07 -0.04 0.93 1.06 1ap8A1 LEU 154 HD23 -0.42 -0.01 -0.37 -0.04 0.89 0.05 1ap8A1 SER 155 H 0.05 0.46 0.30 -0.55 8.46 8.72 1ap8A1 SER 155 HA -0.08 0.04 0.43 -0.75 4.49 4.13 1ap8A1 SER 155 HB2 0.02 -0.01 0.05 -0.04 3.95 3.97 1ap8A1 SER 155 HB3 0.04 0.16 0.14 -0.04 3.93 4.23 1ap8A1 ILE 156 H -0.11 0.16 0.09 -0.55 8.25 7.83 1ap8A1 ILE 156 HA -0.15 0.00 0.94 -0.75 4.18 4.22 1ap8A1 ILE 156 HB -0.08 -0.15 0.02 -0.04 1.89 1.65 1ap8A1 ILE 156 HG12 -0.05 -0.02 0.03 -0.04 1.49 1.41 1ap8A1 ILE 156 HG13 -0.10 -0.04 -0.06 -0.04 1.21 0.97 1ap8A1 ILE 156 HG23 -0.04 -0.00 0.12 -0.04 0.93 0.96 1ap8A1 ILE 156 HD13 0.02 0.04 0.18 -0.04 0.88 1.07 1ap8A1 ARG 157 H -0.07 0.18 0.02 -0.55 8.46 8.03 1ap8A1 ARG 157 HA -0.03 0.10 0.78 -0.75 4.34 4.44 1ap8A1 ARG 157 HB2 -0.07 0.09 -0.37 -0.04 1.90 1.51 1ap8A1 ARG 157 HB3 -0.06 0.12 -0.08 -0.04 1.80 1.75 1ap8A1 ARG 157 HG2 -0.03 -0.07 0.10 -0.04 1.67 1.62 1ap8A1 ARG 157 HG3 -0.02 0.04 0.18 -0.04 1.67 1.83 1ap8A1 ARG 157 HD2 -0.05 0.03 -0.06 -0.04 3.22 3.10 1ap8A1 ARG 157 HD3 -0.03 -0.03 -0.01 -0.04 3.22 3.11 1ap8A1 LYS 158 H -0.02 0.19 0.11 -0.55 8.42 8.14 1ap8A1 LYS 158 HA -0.02 -0.01 0.35 -0.75 4.32 3.89 1ap8A1 LYS 158 HB2 -0.02 -0.01 0.18 -0.04 1.87 1.98 1ap8A1 LYS 158 HB3 -0.02 0.06 0.11 -0.04 1.79 1.91 1ap8A1 LYS 158 HG2 -0.01 0.02 -0.02 -0.04 1.46 1.41 1ap8A1 LYS 158 HG3 -0.01 0.00 0.04 -0.04 1.46 1.45 1ap8A1 LYS 158 HD2 -0.01 0.01 -0.00 -0.04 1.69 1.64 1ap8A1 LYS 158 HD3 -0.01 -0.00 0.02 -0.04 1.68 1.65 1ap8A1 LYS 158 HE2 -0.01 -0.00 0.01 -0.04 2.99 2.94 1ap8A1 LYS 158 HE3 -0.01 0.02 -0.04 -0.04 2.99 2.92 1ap8A1 GLY 159 H 0.00 0.06 0.27 -0.55 8.43 8.22 1ap8A1 GLY 159 HA2 0.09 -0.03 0.42 -0.51 4.01 3.98 1ap8A1 GLY 159 HA3 0.02 0.01 0.42 -0.51 4.01 3.94 1ap8A1 GLY 160 H -0.02 0.22 -0.26 -0.55 8.43 7.82 1ap8A1 GLY 160 HA2 -0.12 0.39 0.62 -0.51 4.01 4.40 1ap8A1 GLY 160 HA3 -0.09 -0.00 0.26 -0.51 4.01 3.67 1ap8A1 ASN 161 H -0.14 0.23 0.18 -0.55 8.53 8.26 1ap8A1 ASN 161 HA -0.21 -0.15 0.65 -0.75 4.76 4.29 1ap8A1 ASN 161 HB2 -0.33 0.00 0.13 -0.04 2.88 2.64 1ap8A1 ASN 161 HB3 -0.36 -0.03 0.12 -0.04 2.79 2.48 1ap8A1 ASN 161 HD21 -0.02 0.00 0.03 -0.04 7.03 7.00 1ap8A1 ASN 161 HD22 0.05 -0.01 0.07 -0.04 7.74 7.80 1ap8A1 LYS 162 H -0.48 0.34 0.35 -0.55 8.42 8.08 1ap8A1 LYS 162 HA -0.48 0.38 0.81 -0.75 4.32 4.27 1ap8A1 LYS 162 HB2 -0.13 0.08 0.11 -0.04 1.87 1.89 1ap8A1 LYS 162 HB3 -0.14 -0.12 -0.07 -0.04 1.79 1.42 1ap8A1 LYS 162 HG2 -0.22 0.10 -0.40 -0.04 1.46 0.90 1ap8A1 LYS 162 HG3 -0.19 0.05 -0.47 -0.04 1.46 0.81 1ap8A1 LYS 162 HD2 -0.09 0.02 -0.13 -0.04 1.69 1.44 1ap8A1 LYS 162 HD3 -0.07 -0.04 -0.15 -0.04 1.68 1.39 1ap8A1 LYS 162 HE2 -0.09 -0.06 -0.12 -0.04 2.99 2.68 1ap8A1 LYS 162 HE3 -0.13 -0.03 -0.11 -0.04 2.99 2.68 1ap8A1 PHE 163 H -0.31 0.30 0.25 -0.55 8.34 8.02 1ap8A1 PHE 163 HA 0.09 -0.01 0.96 -0.75 4.62 4.91 1ap8A1 PHE 163 HB2 -0.61 0.03 0.04 -0.04 3.15 2.57 1ap8A1 PHE 163 HB3 0.31 0.07 0.15 -0.04 3.06 3.55 1ap8A1 PHE 163 HD2 -0.77 0.02 -0.03 -0.04 7.28 6.46 1ap8A1 PHE 163 HE2 -0.30 0.01 -0.10 -0.04 7.38 6.96 1ap8A1 PHE 163 HZ -0.18 -0.07 -0.11 -0.04 7.32 6.92 1ap8A1 ALA 164 H 0.48 0.82 0.30 -0.55 8.40 9.45 1ap8A1 ALA 164 HA 0.42 0.43 0.93 -0.75 4.34 5.37 1ap8A1 ALA 164 HB3 0.11 -0.03 -0.25 -0.04 1.41 1.21 1ap8A1 LEU 165 H 0.58 0.70 0.29 -0.55 8.37 9.39 1ap8A1 LEU 165 HA 0.27 0.10 1.08 -0.75 4.35 5.04 1ap8A1 LEU 165 HB2 0.65 0.05 -0.01 -0.04 1.64 2.29 1ap8A1 LEU 165 HB3 0.91 0.05 0.16 -0.04 1.64 2.72 1ap8A1 LEU 165 HG 0.24 -0.14 -0.16 -0.04 1.64 1.53 1ap8A1 LEU 165 HD13 0.16 -0.01 -0.23 -0.04 0.93 0.81 1ap8A1 LEU 165 HD23 0.08 0.01 -0.09 -0.04 0.89 0.85 1ap8A1 TRP 166 H 0.29 0.56 0.44 -0.55 7.97 8.71 1ap8A1 TRP 166 HA 0.17 0.36 1.10 -0.75 4.62 5.50 1ap8A1 TRP 166 HB2 0.26 0.07 -0.02 -0.04 3.23 3.49 1ap8A1 TRP 166 HB3 0.14 0.01 -0.03 -0.04 3.23 3.32 1ap8A1 TRP 166 HD1 0.27 0.25 -0.60 -0.04 7.22 7.09 1ap8A1 TRP 166 HE1 0.26 0.02 -0.24 -0.04 10.20 10.20 1ap8A1 TRP 166 HE3 0.22 -0.02 -0.23 -0.04 7.59 7.53 1ap8A1 TRP 166 HZ2 0.56 0.06 -0.13 -0.04 7.44 7.90 1ap8A1 TRP 166 HZ3 0.59 -0.07 -0.25 -0.04 7.13 7.35 1ap8A1 TRP 166 HH2 0.77 -0.07 -0.04 -0.04 7.19 7.81 1ap8A1 THR 167 H 0.18 0.31 0.22 -0.55 8.28 8.44 1ap8A1 THR 167 HA 0.04 0.01 0.64 -0.75 4.39 4.34 1ap8A1 THR 167 HB -0.11 -0.06 0.08 -0.04 4.32 4.20 1ap8A1 THR 167 HG23 -0.27 0.03 -0.13 -0.04 1.22 0.81 1ap8A1 LYS 168 H 0.01 0.33 0.37 -0.55 8.42 8.57 1ap8A1 LYS 168 HA 0.03 0.13 0.48 -0.75 4.32 4.21 1ap8A1 LYS 168 HB2 0.04 -0.06 -0.54 -0.04 1.87 1.26 1ap8A1 LYS 168 HB3 0.01 0.24 -0.36 -0.04 1.79 1.64 1ap8A1 LYS 168 HG2 -0.00 0.01 -0.31 -0.04 1.46 1.11 1ap8A1 LYS 168 HG3 0.01 0.02 -0.00 -0.04 1.46 1.45 1ap8A1 LYS 168 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.60 1ap8A1 LYS 168 HD3 0.02 0.16 -0.14 -0.04 1.68 1.68 1ap8A1 LYS 168 HE2 -0.00 0.28 0.07 -0.04 2.99 3.30 1ap8A1 LYS 168 HE3 -0.01 -0.09 -0.11 -0.04 2.99 2.75 1ap8A1 SER 169 H -0.02 -0.26 0.11 -0.55 8.46 7.73 1ap8A1 SER 169 HA -0.00 0.23 0.51 -0.75 4.49 4.48 1ap8A1 SER 169 HB2 -0.01 -0.04 -0.52 -0.04 3.95 3.34 1ap8A1 SER 169 HB3 -0.01 -0.13 0.10 -0.04 3.93 3.84 1ap8A1 GLU 170 H -0.05 0.02 0.22 -0.55 8.60 8.24 1ap8A1 GLU 170 HA -0.04 0.06 0.36 -0.75 4.29 3.92 1ap8A1 GLU 170 HB2 -0.08 0.02 0.08 -0.04 2.09 2.06 1ap8A1 GLU 170 HB3 -0.07 0.05 0.09 -0.04 1.99 2.02 1ap8A1 GLU 170 HG2 -0.16 -0.19 -0.08 -0.04 2.34 1.88 1ap8A1 GLU 170 HG3 -0.15 0.27 -0.44 -0.04 2.34 1.98 1ap8A1 ASP 171 H -0.07 -0.13 -1.00 -0.55 8.40 6.65 1ap8A1 ASP 171 HA -0.02 0.03 0.35 -0.75 4.63 4.24 1ap8A1 ASP 171 HB2 -0.02 0.15 -0.24 -0.04 2.71 2.55 1ap8A1 ASP 171 HB3 -0.03 0.00 0.48 -0.04 2.70 3.11 1ap8A1 LYS 172 H 0.00 0.25 0.11 -0.55 8.42 8.23 1ap8A1 LYS 172 HA -0.07 -0.01 0.31 -0.75 4.32 3.80 1ap8A1 LYS 172 HB2 0.09 0.06 0.07 -0.04 1.87 2.04 1ap8A1 LYS 172 HB3 0.27 0.02 0.06 -0.04 1.79 2.10 1ap8A1 LYS 172 HG2 0.33 0.07 0.00 -0.04 1.46 1.82 1ap8A1 LYS 172 HG3 0.08 -0.07 0.02 -0.04 1.46 1.46 1ap8A1 LYS 172 HD2 0.04 -0.06 0.12 -0.04 1.69 1.75 1ap8A1 LYS 172 HD3 0.06 0.06 0.06 -0.04 1.68 1.82 1ap8A1 LYS 172 HE2 0.05 -0.04 0.04 -0.04 2.99 3.00 1ap8A1 LYS 172 HE3 0.02 0.03 0.05 -0.04 2.99 3.05 1ap8A1 GLU 173 H 0.00 0.07 -0.51 -0.55 8.60 7.61 1ap8A1 GLU 173 HA 0.03 0.05 0.35 -0.75 4.29 3.97 1ap8A1 GLU 173 HB2 -0.01 0.00 0.11 -0.04 2.09 2.16 1ap8A1 GLU 173 HB3 -0.01 0.06 0.03 -0.04 1.99 2.04 1ap8A1 GLU 173 HG2 0.00 0.02 0.02 -0.04 2.34 2.34 1ap8A1 GLU 173 HG3 0.01 -0.04 0.03 -0.04 2.34 2.30 1ap8A1 PRO 174 HA -0.03 0.07 0.34 -0.51 4.44 4.32 1ap8A1 PRO 174 HB2 -0.09 -0.04 -0.02 -0.04 2.28 2.09 1ap8A1 PRO 174 HB3 -0.05 0.03 0.10 -0.04 2.02 2.05 1ap8A1 PRO 174 HG2 -0.10 0.08 -0.22 -0.04 2.03 1.75 1ap8A1 PRO 174 HG3 -0.06 0.22 0.11 -0.04 2.03 2.26 1ap8A1 PRO 174 HD2 -0.04 -0.08 -0.14 -0.04 3.68 3.39 1ap8A1 PRO 174 HD3 -0.03 0.08 0.13 -0.04 3.65 3.79 1ap8A1 LEU 175 H -0.06 0.24 -1.02 -0.55 8.37 6.99 1ap8A1 LEU 175 HA -0.26 0.03 0.53 -0.75 4.35 3.90 1ap8A1 LEU 175 HB2 -0.06 0.08 0.20 -0.04 1.64 1.82 1ap8A1 LEU 175 HB3 -1.32 -0.04 -0.05 -0.04 1.64 0.18 1ap8A1 LEU 175 HG -0.31 0.38 -0.25 -0.04 1.64 1.42 1ap8A1 LEU 175 HD13 -0.74 -0.05 -0.41 -0.04 0.93 -0.31 1ap8A1 LEU 175 HD23 -0.66 -0.02 -0.17 -0.04 0.89 0.00 1ap8A1 LEU 176 H 0.24 0.88 0.17 -0.55 8.37 9.12 1ap8A1 LEU 176 HA 0.35 -0.04 0.27 -0.75 4.35 4.18 1ap8A1 LEU 176 HB2 0.10 0.20 0.17 -0.04 1.64 2.07 1ap8A1 LEU 176 HB3 0.05 -0.01 -0.00 -0.04 1.64 1.64 1ap8A1 LEU 176 HG -0.08 -0.02 0.00 -0.04 1.64 1.50 1ap8A1 LEU 176 HD13 0.47 0.01 0.02 -0.04 0.93 1.39 1ap8A1 LEU 176 HD23 0.02 -0.00 -0.03 -0.04 0.89 0.83 1ap8A1 ARG 177 H 0.10 0.17 -1.03 -0.55 8.46 7.14 1ap8A1 ARG 177 HA 0.08 0.07 0.50 -0.75 4.34 4.23 1ap8A1 ARG 177 HB2 0.01 0.04 0.07 -0.04 1.90 1.98 1ap8A1 ARG 177 HB3 0.02 -0.02 -0.02 -0.04 1.80 1.74 1ap8A1 ARG 177 HG2 0.03 -0.02 -0.05 -0.04 1.67 1.59 1ap8A1 ARG 177 HG3 0.03 0.17 -0.05 -0.04 1.67 1.79 1ap8A1 ARG 177 HD2 0.01 -0.02 -0.08 -0.04 3.22 3.09 1ap8A1 ARG 177 HD3 -0.00 -0.03 -0.09 -0.04 3.22 3.06 1ap8A1 ILE 178 H 0.02 0.51 0.04 -0.55 8.25 8.26 1ap8A1 ILE 178 HA -0.08 0.02 0.46 -0.75 4.18 3.82 1ap8A1 ILE 178 HB -0.15 0.38 0.36 -0.04 1.89 2.44 1ap8A1 ILE 178 HG12 -0.56 -0.04 0.01 -0.04 1.49 0.86 1ap8A1 ILE 178 HG13 -0.26 -0.02 0.08 -0.04 1.21 0.97 1ap8A1 ILE 178 HG23 -0.31 -0.07 -0.10 -0.04 0.93 0.41 1ap8A1 ILE 178 HD13 -0.17 0.02 0.03 -0.04 0.88 0.72 1ap8A1 GLY 179 H 0.32 0.60 0.04 -0.55 8.43 8.85 1ap8A1 GLY 179 HA2 0.82 -0.04 0.21 -0.51 4.01 4.49 1ap8A1 GLY 179 HA3 0.95 0.03 0.14 -0.51 4.01 4.62 1ap8A1 GLY 180 H 0.35 0.31 -0.68 -0.55 8.43 7.86 1ap8A1 GLY 180 HA2 0.27 -0.02 0.31 -0.51 4.01 4.06 1ap8A1 GLY 180 HA3 0.19 0.11 0.29 -0.51 4.01 4.08 1ap8A1 LYS 181 H 0.19 0.47 -0.06 -0.55 8.42 8.47 1ap8A1 LYS 181 HA 0.17 -0.01 0.44 -0.75 4.32 4.17 1ap8A1 LYS 181 HB2 0.17 0.09 0.26 -0.04 1.87 2.36 1ap8A1 LYS 181 HB3 0.20 -0.06 0.05 -0.04 1.79 1.94 1ap8A1 LYS 181 HG2 0.10 -0.05 0.05 -0.04 1.46 1.52 1ap8A1 LYS 181 HG3 0.10 0.16 0.14 -0.04 1.46 1.82 1ap8A1 LYS 181 HD2 0.04 0.00 0.01 -0.04 1.69 1.70 1ap8A1 LYS 181 HD3 0.07 -0.03 0.02 -0.04 1.68 1.69 1ap8A1 LYS 181 HE2 0.03 -0.02 -0.01 -0.04 2.99 2.95 1ap8A1 LYS 181 HE3 0.05 -0.02 0.00 -0.04 2.99 2.98 1ap8A1 PHE 182 H 0.48 0.74 0.01 -0.55 8.34 9.02 1ap8A1 PHE 182 HA 0.31 -0.05 0.29 -0.75 4.62 4.41 1ap8A1 PHE 182 HB2 0.46 0.10 -0.09 -0.04 3.15 3.58 1ap8A1 PHE 182 HB3 0.55 -0.04 -0.13 -0.04 3.06 3.40 1ap8A1 PHE 182 HD2 0.20 -0.04 -0.11 -0.04 7.28 7.29 1ap8A1 PHE 182 HE2 -0.21 -0.00 -0.08 -0.04 7.38 7.04 1ap8A1 PHE 182 HZ -0.29 0.06 -0.10 -0.04 7.32 6.95 1ap8A1 LYS 183 H 0.43 0.55 -0.81 -0.55 8.42 8.03 1ap8A1 LYS 183 HA 0.29 -0.05 0.39 -0.75 4.32 4.20 1ap8A1 LYS 183 HB2 0.34 -0.09 0.02 -0.04 1.87 2.10 1ap8A1 LYS 183 HB3 0.33 0.35 0.25 -0.04 1.79 2.67 1ap8A1 LYS 183 HG2 0.14 0.06 -0.08 -0.04 1.46 1.53 1ap8A1 LYS 183 HG3 0.08 -0.16 -0.27 -0.04 1.46 1.07 1ap8A1 LYS 183 HD2 0.07 0.04 0.05 -0.04 1.69 1.81 1ap8A1 LYS 183 HD3 0.24 -0.03 -0.04 -0.04 1.68 1.81 1ap8A1 LYS 183 HE2 0.10 0.06 0.00 -0.04 2.99 3.12 1ap8A1 LYS 183 HE3 0.04 -0.11 -0.01 -0.04 2.99 2.87 1ap8A1 GLN 184 H 0.19 0.57 -0.00 -0.55 8.47 8.68 1ap8A1 GLN 184 HA 0.06 0.01 0.55 -0.75 4.36 4.22 1ap8A1 GLN 184 HB2 0.10 0.04 0.14 -0.04 2.15 2.39 1ap8A1 GLN 184 HB3 0.06 -0.05 0.08 -0.04 2.02 2.07 1ap8A1 GLN 184 HG2 0.12 -0.01 0.08 -0.04 2.40 2.55 1ap8A1 GLN 184 HG3 0.12 0.01 0.12 -0.04 2.39 2.60 1ap8A1 GLN 184 HE21 0.04 -0.03 -0.06 -0.04 6.97 6.88 1ap8A1 GLN 184 HE22 0.03 -0.03 -0.02 -0.04 7.69 7.64 1ap8A1 VAL 185 H 0.16 0.58 -0.04 -0.55 8.24 8.39 1ap8A1 VAL 185 HA 0.05 0.02 0.30 -0.75 4.13 3.74 1ap8A1 VAL 185 HB 0.23 0.17 0.02 -0.04 2.12 2.50 1ap8A1 VAL 185 HG13 0.02 -0.03 -0.11 -0.04 0.97 0.81 1ap8A1 VAL 185 HG23 0.09 0.04 -0.10 -0.04 0.95 0.94 1ap8A1 LEU 186 H 0.06 0.28 -0.88 -0.55 8.37 7.28 1ap8A1 LEU 186 HA -0.01 -0.07 0.29 -0.75 4.35 3.81 1ap8A1 LEU 186 HB2 0.07 0.12 -0.05 -0.04 1.64 1.74 1ap8A1 LEU 186 HB3 0.06 -0.12 -0.01 -0.04 1.64 1.53 1ap8A1 LEU 186 HG -0.11 0.33 0.02 -0.04 1.64 1.84 1ap8A1 LEU 186 HD13 -0.11 -0.03 -0.06 -0.04 0.93 0.69 1ap8A1 LEU 186 HD23 -0.80 -0.07 -0.12 -0.04 0.89 -0.14 1ap8A1 LYS 187 H 0.04 1.02 -0.48 -0.55 8.42 8.44 1ap8A1 LYS 187 HA 0.03 0.03 0.32 -0.75 4.32 3.94 1ap8A1 LYS 187 HB2 0.02 0.02 -0.38 -0.04 1.87 1.50 1ap8A1 LYS 187 HB3 0.02 0.06 0.30 -0.04 1.79 2.14 1ap8A1 LYS 187 HG2 0.01 -0.06 0.11 -0.04 1.46 1.48 1ap8A1 LYS 187 HG3 0.02 0.02 0.09 -0.04 1.46 1.54 1ap8A1 LYS 187 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 1ap8A1 LYS 187 HD3 0.01 0.04 -0.02 -0.04 1.68 1.68 1ap8A1 LYS 187 HE2 0.01 -0.05 -0.05 -0.04 2.99 2.86 1ap8A1 LYS 187 HE3 0.01 -0.02 0.02 -0.04 2.99 2.95 1ap8A1 LEU 188 H 0.03 0.16 -0.09 -0.55 8.37 7.92 1ap8A1 LEU 188 HA 0.06 0.15 0.72 -0.75 4.35 4.52 1ap8A1 LEU 188 HB2 0.29 -0.16 0.13 -0.04 1.64 1.86 1ap8A1 LEU 188 HB3 0.13 0.10 -0.08 -0.04 1.64 1.76 1ap8A1 LEU 188 HG -0.13 0.05 -0.33 -0.04 1.64 1.19 1ap8A1 LEU 188 HD13 -0.80 -0.07 0.02 -0.04 0.93 0.03 1ap8A1 LEU 188 HD23 -0.16 0.06 -0.06 -0.04 0.89 0.70 1ap8A1 THR 189 H -0.05 -0.08 0.22 -0.55 8.28 7.82 1ap8A1 THR 189 HA -0.05 0.09 0.41 -0.75 4.39 4.09 1ap8A1 THR 189 HB -0.01 0.37 0.13 -0.04 4.32 4.77 1ap8A1 THR 189 HG23 0.01 -0.01 -0.25 -0.04 1.22 0.93 1ap8A1 ASP 190 H 0.01 0.04 0.22 -0.55 8.40 8.11 1ap8A1 ASP 190 HA 0.01 0.11 0.40 -0.75 4.63 4.39 1ap8A1 ASP 190 HB2 0.06 -0.03 0.23 -0.04 2.71 2.93 1ap8A1 ASP 190 HB3 0.13 -0.06 0.11 -0.04 2.70 2.84 1ap8A1 ASP 191 H -0.10 -0.26 -0.50 -0.55 8.40 7.00 1ap8A1 ASP 191 HA -0.02 0.17 0.37 -0.75 4.63 4.40 1ap8A1 ASP 191 HB2 0.03 0.11 -0.59 -0.04 2.71 2.22 1ap8A1 ASP 191 HB3 0.04 -0.06 0.02 -0.04 2.70 2.66 1ap8A1 GLY 192 H -0.15 0.03 -0.04 -0.55 8.43 7.73 1ap8A1 GLY 192 HA2 -0.19 0.04 0.25 -0.51 4.01 3.59 1ap8A1 GLY 192 HA3 -0.04 0.07 0.28 -0.51 4.01 3.81 1ap8A1 HIS 193 H -0.34 -0.24 -0.78 -0.55 8.41 6.51 1ap8A1 HIS 193 HA 0.03 -0.22 0.36 -0.75 4.63 4.05 1ap8A1 HIS 193 HB2 -0.02 0.05 0.05 -0.04 3.26 3.30 1ap8A1 HIS 193 HB3 0.00 0.02 0.05 -0.04 3.20 3.23 1ap8A1 HIS 193 HD2 -0.01 -0.05 0.05 -0.04 6.97 6.91 1ap8A1 HIS 193 HE1 -0.01 0.04 -0.15 -0.04 7.75 7.58 1ap8A1 LEU 194 H 0.11 0.03 0.29 -0.55 8.37 8.26 1ap8A1 LEU 194 HA -0.05 -0.11 0.48 -0.75 4.35 3.92 1ap8A1 LEU 194 HB2 0.18 0.39 -0.63 -0.04 1.64 1.54 1ap8A1 LEU 194 HB3 -0.06 -0.11 -0.12 -0.04 1.64 1.31 1ap8A1 LEU 194 HG -0.24 0.21 0.39 -0.04 1.64 1.96 1ap8A1 LEU 194 HD13 0.35 -0.03 0.09 -0.04 0.93 1.30 1ap8A1 LEU 194 HD23 0.14 -0.01 -0.11 -0.04 0.89 0.86 1ap8A1 GLU 195 H -0.74 0.90 0.27 -0.55 8.60 8.48 1ap8A1 GLU 195 HA -0.06 0.21 1.02 -0.75 4.29 4.71 1ap8A1 GLU 195 HB2 -0.12 0.08 0.04 -0.04 2.09 2.04 1ap8A1 GLU 195 HB3 -0.26 -0.11 -0.17 -0.04 1.99 1.41 1ap8A1 GLU 195 HG2 -0.30 -0.20 0.02 -0.04 2.34 1.82 1ap8A1 GLU 195 HG3 -0.07 0.06 -0.24 -0.04 2.34 2.05 1ap8A1 PHE 196 H 0.17 0.70 0.32 -0.55 8.34 8.98 1ap8A1 PHE 196 HA -1.35 0.13 0.99 -0.75 4.62 3.63 1ap8A1 PHE 196 HB2 -0.58 -0.26 0.24 -0.04 3.15 2.51 1ap8A1 PHE 196 HB3 -1.56 0.02 -0.02 -0.04 3.06 1.45 1ap8A1 PHE 196 HD2 -0.64 0.11 -0.25 -0.04 7.28 6.47 1ap8A1 PHE 196 HE2 0.01 -0.05 -0.30 -0.04 7.38 7.01 1ap8A1 PHE 196 HZ 0.01 0.12 -0.21 -0.04 7.32 7.21 1ap8A1 PHE 197 H -0.15 0.41 0.09 -0.55 8.34 8.14 1ap8A1 PHE 197 HA -0.10 0.13 0.84 -0.75 4.62 4.74 1ap8A1 PHE 197 HB2 -0.11 0.08 0.04 -0.04 3.15 3.11 1ap8A1 PHE 197 HB3 -0.11 0.02 -0.05 -0.04 3.06 2.88 1ap8A1 PHE 197 HD2 -0.15 -0.13 -0.34 -0.04 7.28 6.62 1ap8A1 PHE 197 HE2 -0.07 0.04 0.03 -0.04 7.38 7.34 1ap8A1 PHE 197 HZ -0.06 0.02 0.01 -0.04 7.32 7.25 1ap8A1 PRO 198 HA 0.12 0.06 0.65 -0.51 4.44 4.76 1ap8A1 PRO 198 HB2 -0.54 -0.04 0.03 -0.04 2.28 1.69 1ap8A1 PRO 198 HB3 -0.05 0.11 0.11 -0.04 2.02 2.14 1ap8A1 PRO 198 HG2 -0.17 0.01 -0.03 -0.04 2.03 1.80 1ap8A1 PRO 198 HG3 -0.10 0.29 0.10 -0.04 2.03 2.28 1ap8A1 PRO 198 HD2 -0.14 0.12 0.17 -0.04 3.68 3.79 1ap8A1 PRO 198 HD3 -0.17 0.16 0.11 -0.04 3.65 3.71 1ap8A1 HIS 199 H -0.24 0.29 -0.02 -0.55 8.41 7.89 1ap8A1 HIS 199 HA -0.15 -0.01 0.18 -0.75 4.63 3.91 1ap8A1 HIS 199 HB2 -0.09 0.06 -0.37 -0.04 3.26 2.82 1ap8A1 HIS 199 HB3 -0.10 0.05 -0.08 -0.04 3.20 3.03 1ap8A1 HIS 199 HD2 -0.02 0.02 -0.25 -0.04 6.97 6.68 1ap8A1 HIS 199 HE1 -0.01 0.05 -0.09 -0.04 7.75 7.66 1ap8A1 SER 200 H -0.58 -0.02 -0.89 -0.55 8.46 6.42 1ap8A1 SER 200 HA 0.08 0.11 0.07 -0.75 4.49 3.99 1ap8A1 SER 200 HB2 -0.02 0.04 -0.02 -0.04 3.95 3.91 1ap8A1 SER 200 HB3 -0.22 -0.11 -0.09 -0.04 3.93 3.46 1ap8A1 SER 201 H -0.04 0.62 -0.69 -0.55 8.46 7.80 1ap8A1 SER 201 HA 0.04 0.06 0.46 -0.75 4.49 4.30 1ap8A1 SER 201 HB2 0.15 -0.01 0.00 -0.04 3.95 4.05 1ap8A1 SER 201 HB3 0.23 0.05 -0.02 -0.04 3.93 4.15 1ap8A1 ALA 202 H -0.18 0.18 -0.15 -0.55 8.40 7.71 1ap8A1 ALA 202 HA -0.32 0.07 0.51 -0.75 4.34 3.85 1ap8A1 ALA 202 HB3 -0.50 -0.03 0.14 -0.04 1.41 0.98 1ap8A1 ASN 203 H -0.05 0.15 -1.05 -0.55 8.53 7.03 1ap8A1 ASN 203 HA -0.02 0.02 0.30 -0.75 4.76 4.31 1ap8A1 ASN 203 HB2 -0.01 -0.06 0.12 -0.04 2.88 2.88 1ap8A1 ASN 203 HB3 -0.04 0.26 -0.19 -0.04 2.79 2.79 1ap8A1 ASN 203 HD21 0.01 -0.04 -0.27 -0.04 7.03 6.69 1ap8A1 ASN 203 HD22 0.25 -0.19 -0.68 -0.04 7.74 7.09 1ap8A1 GLY 204 H 0.00 0.08 -0.02 -0.55 8.43 7.95 1ap8A1 GLY 204 HA2 0.09 -0.05 0.36 -0.51 4.01 3.90 1ap8A1 GLY 204 HA3 0.04 0.18 0.94 -0.51 4.01 4.66 1ap8A1 ARG 205 H 0.06 0.04 0.16 -0.55 8.46 8.16 1ap8A1 ARG 205 HA 0.05 0.13 0.26 -0.75 4.34 4.02 1ap8A1 ARG 205 HB2 0.06 -0.03 0.24 -0.04 1.90 2.12 1ap8A1 ARG 205 HB3 0.06 -0.00 0.21 -0.04 1.80 2.02 1ap8A1 ARG 205 HG2 0.05 0.08 -0.15 -0.04 1.67 1.62 1ap8A1 ARG 205 HG3 0.24 -0.14 -0.00 -0.04 1.67 1.73 1ap8A1 ARG 205 HD2 0.05 0.17 0.06 -0.04 3.22 3.46 1ap8A1 ARG 205 HD3 0.23 -0.09 0.03 -0.04 3.22 3.35 1ap8A1 HIS 206 H 0.21 0.60 -0.36 -0.55 8.41 8.31 1ap8A1 HIS 206 HA -0.00 -0.04 0.35 -0.75 4.63 4.18 1ap8A1 HIS 206 HB2 -0.00 0.09 0.17 -0.04 3.26 3.48 1ap8A1 HIS 206 HB3 -0.01 -0.04 0.00 -0.04 3.20 3.11 1ap8A1 HIS 206 HD2 -0.00 -0.02 -0.01 -0.04 6.97 6.89 1ap8A1 HIS 206 HE1 0.00 -0.03 -0.02 -0.04 7.75 7.66 1ap8A1 PRO 207 HA 0.01 0.05 0.38 -0.51 4.44 4.37 1ap8A1 PRO 207 HB2 -0.02 0.08 0.08 -0.04 2.28 2.38 1ap8A1 PRO 207 HB3 0.02 -0.01 0.09 -0.04 2.02 2.08 1ap8A1 PRO 207 HG2 -0.01 0.03 -0.13 -0.04 2.03 1.88 1ap8A1 PRO 207 HG3 0.02 0.01 0.03 -0.04 2.03 2.05 1ap8A1 PRO 207 HD2 0.09 0.12 0.09 -0.04 3.68 3.94 1ap8A1 PRO 207 HD3 0.13 0.08 0.14 -0.04 3.65 3.96 1ap8A1 GLN 208 H -0.05 0.04 0.12 -0.55 8.47 8.04 1ap8A1 GLN 208 HA -0.11 0.18 0.59 -0.75 4.36 4.27 1ap8A1 GLN 208 HB2 -0.08 -0.02 0.05 -0.04 2.15 2.05 1ap8A1 GLN 208 HB3 -0.11 0.00 -0.04 -0.04 2.02 1.83 1ap8A1 GLN 208 HG2 -0.06 -0.00 -0.01 -0.04 2.40 2.29 1ap8A1 GLN 208 HG3 -0.05 0.10 -0.11 -0.04 2.39 2.28 1ap8A1 GLN 208 HE21 -0.05 0.03 0.03 -0.04 6.97 6.94 1ap8A1 GLN 208 HE22 -0.03 -0.01 0.04 -0.04 7.69 7.65 1ap8A1 PRO 209 HA -0.33 0.03 0.47 -0.51 4.44 4.10 1ap8A1 PRO 209 HB2 -1.58 0.34 0.50 -0.04 2.28 1.50 1ap8A1 PRO 209 HB3 -1.51 -0.01 0.20 -0.04 2.02 0.65 1ap8A1 PRO 209 HG2 -0.77 -0.08 0.13 -0.04 2.03 1.26 1ap8A1 PRO 209 HG3 -1.25 0.06 0.11 -0.04 2.03 0.91 1ap8A1 PRO 209 HD2 -0.25 0.08 0.12 -0.04 3.68 3.58 1ap8A1 PRO 209 HD3 -0.24 0.28 0.20 -0.04 3.65 3.84 1ap8A1 SER 210 H -0.57 0.16 0.19 -0.55 8.46 7.69 1ap8A1 SER 210 HA -0.16 0.13 0.63 -0.75 4.49 4.34 1ap8A1 SER 210 HB2 -0.34 0.09 -0.20 -0.04 3.95 3.47 1ap8A1 SER 210 HB3 -0.26 -0.04 -0.03 -0.04 3.93 3.56 1ap8A1 ILE 211 H -0.17 0.34 0.39 -0.55 8.25 8.26 1ap8A1 ILE 211 HA -0.11 0.13 0.46 -0.75 4.18 3.91 1ap8A1 ILE 211 HB -0.27 -0.03 -0.04 -0.04 1.89 1.52 1ap8A1 ILE 211 HG12 -0.51 0.12 -0.63 -0.04 1.49 0.43 1ap8A1 ILE 211 HG13 -0.84 -0.14 -0.19 -0.04 1.21 -0.00 1ap8A1 ILE 211 HG23 -0.20 0.02 0.12 -0.04 0.93 0.83 1ap8A1 ILE 211 HD13 -1.81 0.01 -0.15 -0.04 0.88 -1.11 1ap8A1 THR 212 H 0.03 0.23 0.03 -0.55 8.28 8.02 1ap8A1 THR 212 HA 0.18 0.23 0.82 -0.75 4.39 4.87 1ap8A1 THR 212 HB 0.08 0.02 0.13 -0.04 4.32 4.51 1ap8A1 THR 212 HG23 0.27 -0.04 -0.01 -0.04 1.22 1.40 1ap8A1 LEU 213 H 0.21 0.32 0.10 -0.55 8.37 8.45 1ap8A1 LEU 213 HA 0.06 0.14 0.36 -0.75 4.35 4.16 1ap8A1 LEU 213 HB2 0.16 -0.07 0.11 -0.04 1.64 1.80 1ap8A1 LEU 213 HB3 0.08 0.18 -0.43 -0.04 1.64 1.43 1ap8A1 LEU 213 HG 0.06 -0.07 -0.10 -0.04 1.64 1.49 1ap8A1 LEU 213 HD13 0.27 -0.03 -0.14 -0.04 0.93 0.99 1ap8A1 LEU 213 HD23 0.05 0.07 -0.06 -0.04 0.89 0.91