============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. HIS 10 0.900 4.203 2.765 -16.008 -99.200 -91.000 TYR 13 0.840 13.685 -3.006 -12.642 -99.200 -91.000 HIS 18 0.900 3.556 -5.286 -0.528 -99.200 -91.000 TRP 20 1.040 1.085 -1.684 6.426 -99.200 -91.000 TRP6 20 1.020 2.777 -1.563 4.794 -99.200 -91.000 TRP 32 1.040 6.374 2.812 2.803 -99.200 -91.000 TRP6 32 1.020 5.884 4.230 0.990 -99.200 -91.000 TYR 36 0.840 10.621 -6.651 -12.890 -99.200 -91.000 PHE 46 1.000 1.181 -6.639 -5.302 -99.200 -91.000 TYR 47 0.840 6.217 -9.357 -11.937 -99.200 -91.000 TYR 53 0.840 5.825 -13.290 -12.761 -99.200 -91.000 PHE 61 1.000 7.001 -11.065 -2.413 -99.200 -91.000 TYR 67 0.840 -5.951 -7.041 -4.005 -99.200 -91.000 TYR 80 0.840 5.314 9.386 5.248 -99.200 -91.000 HIS 85 0.900 9.501 14.350 -4.363 -99.200 -91.000 PHE 97 1.000 -3.105 -1.990 -4.217 -99.200 -91.000 HIS 102 0.900 14.868 5.042 -12.438 -99.200 -91.000 TRP 110 1.040 5.474 3.360 -11.542 -99.200 -91.000 TRP6 110 1.020 4.248 1.357 -11.364 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1droA2 GLY 1 HA2 -0.02 -0.08 0.19 -0.51 4.01 3.60 1droA2 GLY 1 HA3 -0.01 -0.01 0.12 -0.51 4.01 3.59 1droA2 SER 2 H -0.02 0.19 0.08 -0.55 8.46 8.16 1droA2 SER 2 HA -0.01 0.10 0.73 -0.75 4.49 4.54 1droA2 SER 2 HB2 -0.01 -0.02 0.08 -0.04 3.95 3.95 1droA2 SER 2 HB3 -0.01 0.04 -0.11 -0.04 3.93 3.81 1droA2 GLY 3 H -0.02 0.12 0.00 -0.55 8.43 7.99 1droA2 GLY 3 HA2 -0.02 -0.13 0.33 -0.51 4.01 3.68 1droA2 GLY 3 HA3 -0.03 0.27 0.85 -0.51 4.01 4.59 1droA2 THR 4 H -0.01 -0.03 0.19 -0.55 8.28 7.88 1droA2 THR 4 HA -0.01 0.31 0.92 -0.75 4.39 4.86 1droA2 THR 4 HB -0.01 -0.09 0.07 -0.04 4.32 4.25 1droA2 THR 4 HG23 -0.01 0.00 -0.13 -0.04 1.22 1.05 1droA2 GLY 5 H -0.01 -0.18 0.17 -0.55 8.43 7.87 1droA2 GLY 5 HA2 -0.01 0.21 0.58 -0.51 4.01 4.29 1droA2 GLY 5 HA3 -0.01 -0.03 0.29 -0.51 4.01 3.75 1droA2 ALA 6 H -0.01 -0.17 0.03 -0.55 8.40 7.70 1droA2 ALA 6 HA -0.01 0.02 0.31 -0.75 4.34 3.91 1droA2 ALA 6 HB3 -0.02 0.01 0.00 -0.04 1.41 1.36 1droA2 GLY 7 H -0.01 0.06 0.14 -0.55 8.43 8.08 1droA2 GLY 7 HA2 -0.01 0.20 0.79 -0.51 4.01 4.48 1droA2 GLY 7 HA3 0.00 0.03 0.30 -0.51 4.01 3.82 1droA2 GLU 8 H -0.01 0.29 0.09 -0.55 8.60 8.42 1droA2 GLU 8 HA -0.02 0.14 0.75 -0.75 4.29 4.41 1droA2 GLU 8 HB2 -0.07 0.09 -0.13 -0.04 2.09 1.94 1droA2 GLU 8 HB3 -0.08 -0.08 -0.03 -0.04 1.99 1.76 1droA2 GLU 8 HG2 -0.03 -0.10 -1.00 -0.04 2.34 1.17 1droA2 GLU 8 HG3 -0.05 0.07 -0.27 -0.04 2.34 2.05 1droA2 GLY 9 H -0.05 0.11 -0.10 -0.55 8.43 7.84 1droA2 GLY 9 HA2 0.01 0.15 0.44 -0.51 4.01 4.11 1droA2 GLY 9 HA3 0.05 -0.04 0.22 -0.51 4.01 3.73 1droA2 HIS 10 H 0.06 0.46 0.19 -0.55 8.41 8.58 1droA2 HIS 10 HA -0.39 0.14 0.40 -0.75 4.63 4.02 1droA2 HIS 10 HB2 -0.62 -0.02 -0.14 -0.04 3.26 2.44 1droA2 HIS 10 HB3 -3.06 -0.04 -0.05 -0.04 3.20 0.01 1droA2 HIS 10 HD2 -0.34 0.06 -0.29 -0.04 6.97 6.36 1droA2 HIS 10 HE1 -0.30 -0.00 -0.01 -0.04 7.75 7.40 1droA2 GLU 11 H -0.13 0.18 0.10 -0.55 8.60 8.21 1droA2 GLU 11 HA 0.39 0.19 0.97 -0.75 4.29 5.08 1droA2 GLU 11 HB2 0.19 0.09 0.06 -0.04 2.09 2.39 1droA2 GLU 11 HB3 0.15 -0.03 -0.01 -0.04 1.99 2.07 1droA2 GLU 11 HG2 0.03 0.04 -0.08 -0.04 2.34 2.29 1droA2 GLU 11 HG3 -0.05 -0.10 -0.00 -0.04 2.34 2.15 1droA2 GLY 12 H 0.59 0.33 0.28 -0.55 8.43 9.09 1droA2 GLY 12 HA2 -0.01 0.13 0.56 -0.51 4.01 4.18 1droA2 GLY 12 HA3 0.21 -0.03 0.34 -0.51 4.01 4.03 1droA2 TYR 13 H -0.77 0.15 0.18 -0.55 8.29 7.29 1droA2 TYR 13 HA -0.16 0.38 1.20 -0.75 4.56 5.22 1droA2 TYR 13 HB2 -0.26 0.02 0.04 -0.04 3.06 2.83 1droA2 TYR 13 HB3 -0.55 0.04 0.05 -0.04 2.98 2.48 1droA2 TYR 13 HD2 -0.86 0.01 0.12 -0.04 7.15 6.37 1droA2 TYR 13 HE2 -0.15 0.00 0.05 -0.04 6.85 6.71 1droA2 VAL 14 H -0.06 0.44 0.34 -0.55 8.24 8.42 1droA2 VAL 14 HA -0.01 0.19 0.79 -0.75 4.13 4.35 1droA2 VAL 14 HB -0.13 0.23 -0.00 -0.04 2.12 2.18 1droA2 VAL 14 HG13 0.07 -0.05 -0.28 -0.04 0.97 0.67 1droA2 VAL 14 HG23 -0.43 -0.00 -0.28 -0.04 0.95 0.20 1droA2 THR 15 H -0.06 0.47 0.20 -0.55 8.28 8.35 1droA2 THR 15 HA -0.03 0.27 1.17 -0.75 4.39 5.05 1droA2 THR 15 HB 0.01 0.00 0.32 -0.04 4.32 4.62 1droA2 THR 15 HG23 0.08 -0.01 -0.06 -0.04 1.22 1.19 1droA2 ARG 16 H -0.12 0.29 0.22 -0.55 8.46 8.30 1droA2 ARG 16 HA -0.14 0.22 0.65 -0.75 4.34 4.32 1droA2 ARG 16 HB2 -0.32 0.05 0.07 -0.04 1.90 1.66 1droA2 ARG 16 HB3 -0.27 -0.20 0.14 -0.04 1.80 1.43 1droA2 ARG 16 HG2 -0.35 -0.02 -0.09 -0.04 1.67 1.17 1droA2 ARG 16 HG3 -0.31 -0.02 -0.03 -0.04 1.67 1.27 1droA2 ARG 16 HD2 -0.09 -0.05 -0.09 -0.04 3.22 2.95 1droA2 ARG 16 HD3 -0.20 0.29 -0.11 -0.04 3.22 3.17 1droA2 LYS 17 H -0.18 0.18 0.15 -0.55 8.42 8.01 1droA2 LYS 17 HA -0.06 0.10 0.50 -0.75 4.32 4.11 1droA2 LYS 17 HB2 -1.54 0.07 -0.13 -0.04 1.87 0.22 1droA2 LYS 17 HB3 -0.92 -0.14 0.11 -0.04 1.79 0.81 1droA2 LYS 17 HG2 -1.03 0.05 0.02 -0.04 1.46 0.46 1droA2 LYS 17 HG3 -4.51 0.00 0.01 -0.04 1.46 -3.08 1droA2 LYS 17 HD2 -1.54 -0.00 -0.07 -0.04 1.69 0.03 1droA2 LYS 17 HD3 -1.45 -0.05 -0.05 -0.04 1.68 0.08 1droA2 LYS 17 HE2 -1.49 0.07 -0.05 -0.04 2.99 1.48 1droA2 LYS 17 HE3 -3.89 0.03 -0.13 -0.04 2.99 -1.04 1droA2 HIS 18 H -0.01 0.03 0.00 -0.55 8.41 7.88 1droA2 HIS 18 HA 0.46 0.11 0.44 -0.75 4.63 4.88 1droA2 HIS 18 HB2 0.49 0.02 0.03 -0.04 3.26 3.77 1droA2 HIS 18 HB3 -0.22 -0.06 0.09 -0.04 3.20 2.96 1droA2 HIS 18 HD2 -0.26 0.02 -0.06 -0.04 6.97 6.62 1droA2 HIS 18 HE1 0.04 0.06 -0.10 -0.04 7.75 7.71 1droA2 GLU 19 H 0.61 0.07 0.18 -0.55 8.60 8.93 1droA2 GLU 19 HA 0.12 -0.34 0.56 -0.75 4.29 3.88 1droA2 GLU 19 HB2 0.20 0.05 -0.12 -0.04 2.09 2.18 1droA2 GLU 19 HB3 0.41 -0.03 0.06 -0.04 1.99 2.38 1droA2 GLU 19 HG2 0.63 -0.03 -0.06 -0.04 2.34 2.83 1droA2 GLU 19 HG3 0.08 0.05 -0.18 -0.04 2.34 2.25 1droA2 TRP 20 H 0.30 -0.08 0.22 -0.55 7.97 7.85 1droA2 TRP 20 HA -0.03 0.14 0.76 -0.75 4.62 4.73 1droA2 TRP 20 HB2 -0.06 -0.06 0.15 -0.04 3.23 3.21 1droA2 TRP 20 HB3 -0.03 0.08 -0.06 -0.04 3.23 3.17 1droA2 TRP 20 HD1 -0.00 0.03 -0.10 -0.04 7.22 7.11 1droA2 TRP 20 HE1 0.04 -0.04 -0.07 -0.04 10.20 10.09 1droA2 TRP 20 HE3 -0.03 0.17 -0.33 -0.04 7.59 7.36 1droA2 TRP 20 HZ2 0.10 -0.07 -0.61 -0.04 7.44 6.82 1droA2 TRP 20 HZ3 0.02 -0.10 -0.28 -0.04 7.13 6.73 1droA2 TRP 20 HH2 0.02 -0.05 -0.85 -0.04 7.19 6.27 1droA2 ASP 21 H -0.16 0.20 0.07 -0.55 8.40 7.96 1droA2 ASP 21 HA 0.02 0.02 0.30 -0.75 4.63 4.22 1droA2 ASP 21 HB2 -0.12 0.02 0.16 -0.04 2.71 2.72 1droA2 ASP 21 HB3 -0.05 -0.01 0.03 -0.04 2.70 2.63 1droA2 SER 22 H 0.05 0.26 0.25 -0.55 8.46 8.47 1droA2 SER 22 HA 0.04 0.04 0.40 -0.75 4.49 4.22 1droA2 SER 22 HB2 0.01 0.05 0.09 -0.04 3.95 4.06 1droA2 SER 22 HB3 0.02 0.01 0.05 -0.04 3.93 3.96 1droA2 THR 23 H 0.00 0.07 0.25 -0.55 8.28 8.05 1droA2 THR 23 HA 0.01 -0.04 0.39 -0.75 4.39 3.99 1droA2 THR 23 HB 0.09 0.01 0.01 -0.04 4.32 4.38 1droA2 THR 23 HG23 0.02 0.00 -0.07 -0.04 1.22 1.14 1droA2 THR 24 H 0.02 0.18 0.02 -0.55 8.28 7.96 1droA2 THR 24 HA 0.03 0.14 0.84 -0.75 4.39 4.64 1droA2 THR 24 HB 0.02 0.01 0.05 -0.04 4.32 4.36 1droA2 THR 24 HG23 0.01 -0.01 -0.09 -0.04 1.22 1.10 1droA2 LYS 25 H 0.04 0.18 -0.10 -0.55 8.42 7.99 1droA2 LYS 25 HA 0.05 -0.07 0.36 -0.75 4.32 3.91 1droA2 LYS 25 HB2 0.03 -0.03 0.06 -0.04 1.87 1.89 1droA2 LYS 25 HB3 0.03 -0.06 -0.26 -0.04 1.79 1.45 1droA2 LYS 25 HG2 0.03 0.07 0.22 -0.04 1.46 1.74 1droA2 LYS 25 HG3 0.03 -0.01 -0.09 -0.04 1.46 1.35 1droA2 LYS 25 HD2 0.02 -0.08 -0.04 -0.04 1.69 1.55 1droA2 LYS 25 HD3 0.02 0.03 0.07 -0.04 1.68 1.76 1droA2 LYS 25 HE2 0.02 -0.03 -0.00 -0.04 2.99 2.93 1droA2 LYS 25 HE3 0.02 0.01 -0.02 -0.04 2.99 2.95 1droA2 LYS 26 H 0.08 0.06 0.04 -0.55 8.42 8.05 1droA2 LYS 26 HA 0.13 0.01 0.19 -0.75 4.32 3.89 1droA2 LYS 26 HB2 0.18 0.01 -0.08 -0.04 1.87 1.94 1droA2 LYS 26 HB3 0.23 0.04 0.03 -0.04 1.79 2.04 1droA2 LYS 26 HG2 0.09 0.00 0.07 -0.04 1.46 1.58 1droA2 LYS 26 HG3 0.08 -0.02 0.10 -0.04 1.46 1.58 1droA2 LYS 26 HD2 0.11 0.01 -0.04 -0.04 1.69 1.73 1droA2 LYS 26 HD3 0.09 0.01 -0.02 -0.04 1.68 1.72 1droA2 LYS 26 HE2 0.04 -0.01 0.01 -0.04 2.99 2.99 1droA2 LYS 26 HE3 0.05 0.00 -0.01 -0.04 2.99 2.99 1droA2 ALA 27 H 0.08 0.12 0.02 -0.55 8.40 8.07 1droA2 ALA 27 HA 0.06 -0.05 0.36 -0.75 4.34 3.96 1droA2 ALA 27 HB3 0.04 0.09 -0.01 -0.04 1.41 1.48 1droA2 SER 28 H 0.05 0.18 0.02 -0.55 8.46 8.16 1droA2 SER 28 HA 0.03 0.03 0.38 -0.75 4.49 4.18 1droA2 SER 28 HB2 0.01 -0.02 0.05 -0.04 3.95 3.95 1droA2 SER 28 HB3 0.02 0.04 -0.36 -0.04 3.93 3.59 1droA2 ASN 29 H 0.01 0.42 -0.33 -0.55 8.53 8.08 1droA2 ASN 29 HA -0.02 0.16 0.92 -0.75 4.76 5.06 1droA2 ASN 29 HB2 -0.04 -0.00 -0.02 -0.04 2.88 2.78 1droA2 ASN 29 HB3 -0.10 0.02 0.19 -0.04 2.79 2.87 1droA2 ASN 29 HD21 -0.14 0.00 0.02 -0.04 7.03 6.87 1droA2 ASN 29 HD22 -0.09 -0.00 -0.00 -0.04 7.74 7.61 1droA2 ARG 30 H 0.04 0.22 -0.19 -0.55 8.46 7.99 1droA2 ARG 30 HA -0.24 0.15 0.57 -0.75 4.34 4.06 1droA2 ARG 30 HB2 0.53 0.01 0.03 -0.04 1.90 2.44 1droA2 ARG 30 HB3 0.37 0.11 -0.06 -0.04 1.80 2.18 1droA2 ARG 30 HG2 0.17 -0.10 -0.25 -0.04 1.67 1.44 1droA2 ARG 30 HG3 0.08 -0.09 -0.85 -0.04 1.67 0.77 1droA2 ARG 30 HD2 0.10 -0.20 -0.24 -0.04 3.22 2.84 1droA2 ARG 30 HD3 0.13 0.08 -0.27 -0.04 3.22 3.12 1droA2 SER 31 H 0.05 0.25 0.09 -0.55 8.46 8.30 1droA2 SER 31 HA 0.65 0.11 0.61 -0.75 4.49 5.11 1droA2 SER 31 HB2 0.18 0.08 -0.00 -0.04 3.95 4.17 1droA2 SER 31 HB3 0.24 -0.04 0.12 -0.04 3.93 4.21 1droA2 TRP 32 H 0.76 0.06 0.12 -0.55 7.97 8.36 1droA2 TRP 32 HA 0.45 0.05 0.31 -0.75 4.62 4.69 1droA2 TRP 32 HB2 0.04 -0.06 0.05 -0.04 3.23 3.22 1droA2 TRP 32 HB3 0.01 0.31 0.18 -0.04 3.23 3.69 1droA2 TRP 32 HD1 0.15 -0.11 0.05 -0.04 7.22 7.26 1droA2 TRP 32 HE1 -0.15 -0.00 -0.04 -0.04 10.20 9.97 1droA2 TRP 32 HE3 -0.10 0.29 -0.16 -0.04 7.59 7.58 1droA2 TRP 32 HZ2 -0.46 -0.04 -0.06 -0.04 7.44 6.84 1droA2 TRP 32 HZ3 -0.15 -0.02 -0.24 -0.04 7.13 6.68 1droA2 TRP 32 HH2 -0.26 -0.03 -0.11 -0.04 7.19 6.75 1droA2 ASP 33 H 0.24 0.54 0.20 -0.55 8.40 8.83 1droA2 ASP 33 HA 0.05 0.18 0.93 -0.75 4.63 5.04 1droA2 ASP 33 HB2 -0.04 0.02 0.06 -0.04 2.71 2.72 1droA2 ASP 33 HB3 0.05 0.09 -0.22 -0.04 2.70 2.58 1droA2 LYS 34 H -0.08 0.21 0.22 -0.55 8.42 8.21 1droA2 LYS 34 HA -0.12 0.34 1.18 -0.75 4.32 4.96 1droA2 LYS 34 HB2 -0.10 -0.00 0.02 -0.04 1.87 1.74 1droA2 LYS 34 HB3 -0.08 0.05 0.03 -0.04 1.79 1.74 1droA2 LYS 34 HG2 -0.04 0.04 -0.14 -0.04 1.46 1.28 1droA2 LYS 34 HG3 -0.03 -0.08 -0.03 -0.04 1.46 1.27 1droA2 LYS 34 HD2 -0.06 0.01 -0.03 -0.04 1.69 1.57 1droA2 LYS 34 HD3 -0.04 0.01 -0.03 -0.04 1.68 1.59 1droA2 LYS 34 HE2 -0.06 -0.04 0.08 -0.04 2.99 2.93 1droA2 LYS 34 HE3 -0.07 0.00 0.01 -0.04 2.99 2.89 1droA2 VAL 35 H -0.16 0.48 0.38 -0.55 8.24 8.39 1droA2 VAL 35 HA -0.24 0.21 0.74 -0.75 4.13 4.09 1droA2 VAL 35 HB -0.33 -0.01 -0.19 -0.04 2.12 1.55 1droA2 VAL 35 HG13 -0.65 0.03 0.05 -0.04 0.97 0.35 1droA2 VAL 35 HG23 -0.40 -0.02 -0.32 -0.04 0.95 0.17 1droA2 TYR 36 H -0.14 0.22 0.17 -0.55 8.29 7.99 1droA2 TYR 36 HA -0.13 0.10 0.88 -0.75 4.56 4.65 1droA2 TYR 36 HB2 -0.07 0.01 0.03 -0.04 3.06 2.99 1droA2 TYR 36 HB3 -0.53 0.14 0.17 -0.04 2.98 2.72 1droA2 TYR 36 HD2 0.05 0.02 -0.16 -0.04 7.15 7.02 1droA2 TYR 36 HE2 0.08 -0.00 -0.09 -0.04 6.85 6.79 1droA2 MET 37 H 0.00 0.52 0.26 -0.55 8.47 8.71 1droA2 MET 37 HA -0.18 0.07 0.71 -0.75 4.52 4.37 1droA2 MET 37 HB2 0.06 -0.00 0.09 -0.04 2.15 2.25 1droA2 MET 37 HB3 0.03 -0.03 0.03 -0.04 2.03 2.01 1droA2 MET 37 HG2 -0.23 -0.03 -0.28 -0.04 2.63 2.05 1droA2 MET 37 HG3 -0.26 -0.01 -0.03 -0.04 2.56 2.21 1droA2 MET 37 HE3 -0.26 0.03 -0.17 -0.04 2.10 1.66 1droA2 ALA 38 H 0.21 0.34 0.18 -0.55 8.40 8.58 1droA2 ALA 38 HA 0.26 0.14 0.77 -0.75 4.34 4.76 1droA2 ALA 38 HB3 0.39 0.04 0.10 -0.04 1.41 1.90 1droA2 ALA 39 H 0.38 0.35 0.11 -0.55 8.40 8.70 1droA2 ALA 39 HA 0.13 0.25 0.91 -0.75 4.34 4.87 1droA2 ALA 39 HB3 0.20 -0.03 0.05 -0.04 1.41 1.59 1droA2 LYS 40 H 0.04 0.45 0.34 -0.55 8.42 8.70 1droA2 LYS 40 HA 0.28 0.10 0.54 -0.75 4.32 4.49 1droA2 LYS 40 HB2 0.11 0.06 0.11 -0.04 1.87 2.11 1droA2 LYS 40 HB3 0.16 -0.06 0.14 -0.04 1.79 1.98 1droA2 LYS 40 HG2 0.10 0.04 -0.56 -0.04 1.46 1.01 1droA2 LYS 40 HG3 0.08 0.18 -0.12 -0.04 1.46 1.56 1droA2 LYS 40 HD2 0.06 -0.01 -0.20 -0.04 1.69 1.50 1droA2 LYS 40 HD3 0.04 0.20 -0.90 -0.04 1.68 0.98 1droA2 LYS 40 HE2 0.05 -0.02 -0.27 -0.04 2.99 2.71 1droA2 LYS 40 HE3 0.04 0.09 -0.36 -0.04 2.99 2.72 1droA2 ALA 41 H 0.15 0.19 0.12 -0.55 8.40 8.31 1droA2 ALA 41 HA 0.18 0.11 0.71 -0.75 4.34 4.59 1droA2 ALA 41 HB3 0.11 0.02 0.22 -0.04 1.41 1.72 1droA2 GLY 42 H 0.09 -0.16 -0.64 -0.55 8.43 7.17 1droA2 GLY 42 HA2 0.06 0.41 0.52 -0.51 4.01 4.50 1droA2 GLY 42 HA3 0.06 0.04 0.06 -0.51 4.01 3.66 1droA2 ARG 43 H 0.06 0.03 -0.01 -0.55 8.46 7.98 1droA2 ARG 43 HA 0.08 -0.14 0.02 -0.75 4.34 3.55 1droA2 ARG 43 HB2 0.04 -0.05 -0.12 -0.04 1.90 1.72 1droA2 ARG 43 HB3 0.03 0.11 0.25 -0.04 1.80 2.15 1droA2 ARG 43 HG2 0.05 -0.11 0.34 -0.04 1.67 1.91 1droA2 ARG 43 HG3 0.04 0.03 -0.56 -0.04 1.67 1.13 1droA2 ARG 43 HD2 0.02 0.00 0.03 -0.04 3.22 3.24 1droA2 ARG 43 HD3 0.02 -0.01 -0.02 -0.04 3.22 3.17 1droA2 ILE 44 H 0.01 0.54 0.40 -0.55 8.25 8.66 1droA2 ILE 44 HA -0.05 0.10 0.93 -0.75 4.18 4.41 1droA2 ILE 44 HB -0.16 -0.11 -0.06 -0.04 1.89 1.52 1droA2 ILE 44 HG12 -0.56 -0.02 -0.12 -0.04 1.49 0.75 1droA2 ILE 44 HG13 -0.44 -0.03 0.04 -0.04 1.21 0.73 1droA2 ILE 44 HG23 -1.22 0.05 -0.16 -0.04 0.93 -0.44 1droA2 ILE 44 HD13 -0.35 0.15 -0.45 -0.04 0.88 0.19 1droA2 SER 45 H 0.07 0.12 -0.03 -0.55 8.46 8.07 1droA2 SER 45 HA -0.02 0.16 0.51 -0.75 4.49 4.40 1droA2 SER 45 HB2 0.08 0.03 -0.03 -0.04 3.95 3.99 1droA2 SER 45 HB3 0.22 -0.00 0.21 -0.04 3.93 4.32 1droA2 PHE 46 H 0.08 0.59 0.18 -0.55 8.34 8.64 1droA2 PHE 46 HA 0.06 -0.05 0.70 -0.75 4.62 4.58 1droA2 PHE 46 HB2 0.13 0.13 0.08 -0.04 3.15 3.45 1droA2 PHE 46 HB3 0.25 -0.05 0.00 -0.04 3.06 3.22 1droA2 PHE 46 HD2 0.13 0.06 -0.26 -0.04 7.28 7.17 1droA2 PHE 46 HE2 0.09 -0.03 -0.08 -0.04 7.38 7.32 1droA2 PHE 46 HZ 0.10 -0.05 -0.04 -0.04 7.32 7.29 1droA2 TYR 47 H -0.08 0.29 0.08 -0.55 8.29 8.03 1droA2 TYR 47 HA 0.05 -0.19 0.46 -0.75 4.56 4.12 1droA2 TYR 47 HB2 -0.74 0.18 0.16 -0.04 3.06 2.62 1droA2 TYR 47 HB3 -0.92 0.10 0.09 -0.04 2.98 2.21 1droA2 TYR 47 HD2 -0.16 -0.06 -0.33 -0.04 7.15 6.57 1droA2 TYR 47 HE2 -0.39 -0.03 -0.11 -0.04 6.85 6.28 1droA2 LYS 48 H 0.10 0.09 0.07 -0.55 8.42 8.12 1droA2 LYS 48 HA -0.40 -0.11 0.48 -0.75 4.32 3.54 1droA2 LYS 48 HB2 -2.39 0.04 0.17 -0.04 1.87 -0.35 1droA2 LYS 48 HB3 -0.59 -0.07 0.15 -0.04 1.79 1.23 1droA2 LYS 48 HG2 -0.27 -0.01 -0.10 -0.04 1.46 1.04 1droA2 LYS 48 HG3 -0.51 0.19 0.22 -0.04 1.46 1.31 1droA2 LYS 48 HD2 -0.18 -0.03 0.05 -0.04 1.69 1.48 1droA2 LYS 48 HD3 -0.14 0.01 0.02 -0.04 1.68 1.52 1droA2 LYS 48 HE2 -0.22 0.06 0.10 -0.04 2.99 2.89 1droA2 LYS 48 HE3 -0.78 -0.03 0.08 -0.04 2.99 2.23 1droA2 ASP 49 H 0.01 -0.02 -0.34 -0.55 8.40 7.51 1droA2 ASP 49 HA 0.21 0.23 0.39 -0.75 4.63 4.70 1droA2 ASP 49 HB2 0.06 -0.13 0.05 -0.04 2.71 2.65 1droA2 ASP 49 HB3 0.09 -0.03 0.21 -0.04 2.70 2.93 1droA2 GLN 50 H 0.15 0.22 0.11 -0.55 8.47 8.41 1droA2 GLN 50 HA 0.17 0.21 0.67 -0.75 4.36 4.65 1droA2 GLN 50 HB2 0.12 -0.00 0.07 -0.04 2.15 2.30 1droA2 GLN 50 HB3 0.13 0.08 0.04 -0.04 2.02 2.23 1droA2 GLN 50 HG2 0.18 0.06 -0.03 -0.04 2.40 2.57 1droA2 GLN 50 HG3 0.20 -0.03 -0.02 -0.04 2.39 2.50 1droA2 GLN 50 HE21 0.08 0.02 -0.04 -0.04 6.97 6.99 1droA2 GLN 50 HE22 0.06 0.01 -0.03 -0.04 7.69 7.70 1droA2 LYS 51 H 0.09 -0.03 -0.42 -0.55 8.42 7.51 1droA2 LYS 51 HA 0.08 0.11 0.22 -0.75 4.32 3.97 1droA2 LYS 51 HB2 0.09 0.16 0.01 -0.04 1.87 2.09 1droA2 LYS 51 HB3 0.07 0.05 0.06 -0.04 1.79 1.93 1droA2 LYS 51 HG2 0.08 0.03 -0.03 -0.04 1.46 1.50 1droA2 LYS 51 HG3 0.10 -0.10 -0.16 -0.04 1.46 1.25 1droA2 LYS 51 HD2 0.27 -0.17 -0.07 -0.04 1.69 1.68 1droA2 LYS 51 HD3 0.18 0.49 -0.30 -0.04 1.68 2.00 1droA2 LYS 51 HE2 0.22 0.01 0.12 -0.04 2.99 3.30 1droA2 LYS 51 HE3 0.12 0.11 0.07 -0.04 2.99 3.24 1droA2 GLY 52 H 0.12 0.06 -0.01 -0.55 8.43 8.04 1droA2 GLY 52 HA2 0.09 0.02 0.70 -0.51 4.01 4.30 1droA2 GLY 52 HA3 0.12 0.14 0.66 -0.51 4.01 4.41 1droA2 TYR 53 H 0.17 -0.07 -0.29 -0.55 8.29 7.55 1droA2 TYR 53 HA -0.02 0.03 0.17 -0.75 4.56 3.99 1droA2 TYR 53 HB2 0.02 -0.16 -0.02 -0.04 3.06 2.85 1droA2 TYR 53 HB3 -0.05 0.05 -0.11 -0.04 2.98 2.83 1droA2 TYR 53 HD2 -0.16 -0.04 -0.04 -0.04 7.15 6.86 1droA2 TYR 53 HE2 -0.82 0.04 -0.04 -0.04 6.85 5.99 1droA2 LYS 54 H 0.15 0.19 -0.78 -0.55 8.42 7.42 1droA2 LYS 54 HA 0.05 -0.02 0.43 -0.75 4.32 4.03 1droA2 LYS 54 HB2 0.08 0.03 0.06 -0.04 1.87 2.00 1droA2 LYS 54 HB3 0.06 0.09 0.15 -0.04 1.79 2.05 1droA2 LYS 54 HG2 0.05 -0.09 -0.01 -0.04 1.46 1.36 1droA2 LYS 54 HG3 0.04 -0.06 -0.03 -0.04 1.46 1.37 1droA2 LYS 54 HD2 0.03 -0.01 -0.04 -0.04 1.69 1.63 1droA2 LYS 54 HD3 0.03 0.09 0.20 -0.04 1.68 1.96 1droA2 LYS 54 HE2 0.03 -0.05 -0.00 -0.04 2.99 2.93 1droA2 LYS 54 HE3 0.02 -0.02 0.02 -0.04 2.99 2.97 1droA2 SER 55 H 0.07 0.24 -0.02 -0.55 8.46 8.20 1droA2 SER 55 HA 0.03 0.09 0.80 -0.75 4.49 4.65 1droA2 SER 55 HB2 0.03 -0.04 0.11 -0.04 3.95 4.01 1droA2 SER 55 HB3 0.05 -0.01 0.29 -0.04 3.93 4.22 1droA2 ASN 56 H 0.06 0.16 0.22 -0.55 8.53 8.41 1droA2 ASN 56 HA 0.02 0.27 0.88 -0.75 4.76 5.18 1droA2 ASN 56 HB2 0.03 -0.00 0.09 -0.04 2.88 2.96 1droA2 ASN 56 HB3 0.03 -0.17 -0.06 -0.04 2.79 2.55 1droA2 ASN 56 HD21 0.01 0.01 -0.08 -0.04 7.03 6.93 1droA2 ASN 56 HD22 0.02 -0.09 -0.22 -0.04 7.74 7.42 1droA2 PRO 57 HA 0.11 0.11 0.26 -0.51 4.44 4.40 1droA2 PRO 57 HB2 -0.02 0.03 -0.02 -0.04 2.28 2.23 1droA2 PRO 57 HB3 -0.07 0.10 0.07 -0.04 2.02 2.07 1droA2 PRO 57 HG2 -0.00 -0.06 0.01 -0.04 2.03 1.94 1droA2 PRO 57 HG3 -0.03 0.08 0.04 -0.04 2.03 2.08 1droA2 PRO 57 HD2 0.01 0.04 0.19 -0.04 3.68 3.87 1droA2 PRO 57 HD3 -0.01 0.31 0.19 -0.04 3.65 4.09 1droA2 GLU 58 H 0.03 0.13 -0.28 -0.55 8.60 7.94 1droA2 GLU 58 HA 0.04 0.27 0.83 -0.75 4.29 4.67 1droA2 GLU 58 HB2 0.00 -0.00 0.12 -0.04 2.09 2.16 1droA2 GLU 58 HB3 0.01 0.06 -0.00 -0.04 1.99 2.01 1droA2 GLU 58 HG2 0.00 0.01 -0.03 -0.04 2.34 2.28 1droA2 GLU 58 HG3 0.01 -0.00 -0.13 -0.04 2.34 2.18 1droA2 LEU 59 H 0.06 0.31 -0.48 -0.55 8.37 7.72 1droA2 LEU 59 HA 0.02 0.10 0.60 -0.75 4.35 4.32 1droA2 LEU 59 HB2 0.03 0.04 0.16 -0.04 1.64 1.83 1droA2 LEU 59 HB3 0.01 -0.01 0.12 -0.04 1.64 1.72 1droA2 LEU 59 HG 0.01 0.02 -0.05 -0.04 1.64 1.58 1droA2 LEU 59 HD13 -0.00 0.16 -0.12 -0.04 0.93 0.92 1droA2 LEU 59 HD23 0.02 -0.08 -0.26 -0.04 0.89 0.53 1droA2 THR 60 H 0.09 0.24 -0.22 -0.55 8.28 7.84 1droA2 THR 60 HA 0.14 -0.04 0.32 -0.75 4.39 4.05 1droA2 THR 60 HB 0.15 -0.18 0.18 -0.04 4.32 4.42 1droA2 THR 60 HG23 -0.01 0.08 0.07 -0.04 1.22 1.32 1droA2 PHE 61 H 0.25 0.18 0.00 -0.55 8.34 8.22 1droA2 PHE 61 HA 0.04 0.33 0.89 -0.75 4.62 5.13 1droA2 PHE 61 HB2 0.03 0.12 0.15 -0.04 3.15 3.42 1droA2 PHE 61 HB3 0.04 -0.22 0.07 -0.04 3.06 2.90 1droA2 PHE 61 HD2 0.06 0.04 -0.02 -0.04 7.28 7.31 1droA2 PHE 61 HE2 0.08 0.15 0.00 -0.04 7.38 7.58 1droA2 PHE 61 HZ 0.18 0.09 -0.01 -0.04 7.32 7.54 1droA2 ARG 62 H -0.05 0.12 -0.43 -0.55 8.46 7.55 1droA2 ARG 62 HA -0.13 0.07 0.30 -0.75 4.34 3.82 1droA2 ARG 62 HB2 -0.13 0.06 -0.29 -0.04 1.90 1.50 1droA2 ARG 62 HB3 -0.28 0.07 0.16 -0.04 1.80 1.71 1droA2 ARG 62 HG2 -0.11 -0.00 0.08 -0.04 1.67 1.59 1droA2 ARG 62 HG3 -0.07 -0.00 0.03 -0.04 1.67 1.59 1droA2 ARG 62 HD2 -0.04 0.01 -0.03 -0.04 3.22 3.12 1droA2 ARG 62 HD3 -0.07 0.02 -0.01 -0.04 3.22 3.13 1droA2 GLY 63 H -1.75 0.18 -0.84 -0.55 8.43 5.48 1droA2 GLY 63 HA2 -0.22 0.23 0.68 -0.51 4.01 4.19 1droA2 GLY 63 HA3 -0.58 0.03 0.28 -0.51 4.01 3.23 1droA2 GLU 64 H -0.11 0.28 -0.97 -0.55 8.60 7.25 1droA2 GLU 64 HA 0.21 0.11 0.20 -0.75 4.29 4.07 1droA2 GLU 64 HB2 0.06 0.06 -0.16 -0.04 2.09 2.01 1droA2 GLU 64 HB3 0.04 -0.40 -0.06 -0.04 1.99 1.53 1droA2 GLU 64 HG2 -0.02 0.03 0.00 -0.04 2.34 2.31 1droA2 GLU 64 HG3 -0.06 0.07 -0.06 -0.04 2.34 2.25 1droA2 PRO 65 HA -0.17 0.06 0.26 -0.51 4.44 4.08 1droA2 PRO 65 HB2 -0.31 -0.01 -0.11 -0.04 2.28 1.81 1droA2 PRO 65 HB3 -0.31 0.04 0.11 -0.04 2.02 1.82 1droA2 PRO 65 HG2 -0.08 0.06 -0.02 -0.04 2.03 1.95 1droA2 PRO 65 HG3 -0.10 0.07 0.06 -0.04 2.03 2.01 1droA2 PRO 65 HD2 0.00 0.05 -0.56 -0.04 3.68 3.14 1droA2 PRO 65 HD3 -0.06 -0.04 0.00 -0.04 3.65 3.52 1droA2 SER 66 H -0.42 0.18 0.19 -0.55 8.46 7.87 1droA2 SER 66 HA -0.44 0.04 0.63 -0.75 4.49 3.97 1droA2 SER 66 HB2 -0.13 -0.08 0.03 -0.04 3.95 3.72 1droA2 SER 66 HB3 -0.11 0.06 0.26 -0.04 3.93 4.10 1droA2 TYR 67 H -0.09 0.41 0.42 -0.55 8.29 8.48 1droA2 TYR 67 HA -0.01 0.16 0.72 -0.75 4.56 4.67 1droA2 TYR 67 HB2 -0.06 -0.03 -0.17 -0.04 3.06 2.75 1droA2 TYR 67 HB3 0.06 -0.04 -0.03 -0.04 2.98 2.93 1droA2 TYR 67 HD2 0.03 -0.03 -0.03 -0.04 7.15 7.09 1droA2 TYR 67 HE2 0.16 -0.02 -0.04 -0.04 6.85 6.91 1droA2 ASP 68 H 0.19 0.15 0.07 -0.55 8.40 8.26 1droA2 ASP 68 HA 0.07 0.30 0.96 -0.75 4.63 5.21 1droA2 ASP 68 HB2 0.05 -0.02 -0.09 -0.04 2.71 2.61 1droA2 ASP 68 HB3 0.06 -0.03 0.19 -0.04 2.70 2.88 1droA2 LEU 69 H 0.10 0.03 -0.36 -0.55 8.37 7.60 1droA2 LEU 69 HA 0.04 0.09 0.61 -0.75 4.35 4.34 1droA2 LEU 69 HB2 0.13 0.06 -0.07 -0.04 1.64 1.72 1droA2 LEU 69 HB3 0.06 -0.11 0.03 -0.04 1.64 1.58 1droA2 LEU 69 HG -0.04 -0.05 -0.02 -0.04 1.64 1.50 1droA2 LEU 69 HD13 0.01 -0.03 -0.16 -0.04 0.93 0.71 1droA2 LEU 69 HD23 -0.06 -0.01 -0.10 -0.04 0.89 0.68 1droA2 GLN 70 H 0.04 0.29 0.22 -0.55 8.47 8.47 1droA2 GLN 70 HA 0.04 0.58 0.98 -0.75 4.36 5.21 1droA2 GLN 70 HB2 0.02 -0.08 0.09 -0.04 2.15 2.15 1droA2 GLN 70 HB3 0.03 0.19 0.19 -0.04 2.02 2.39 1droA2 GLN 70 HG2 0.04 0.03 -0.10 -0.04 2.40 2.33 1droA2 GLN 70 HG3 0.03 -0.04 0.10 -0.04 2.39 2.44 1droA2 GLN 70 HE21 0.02 0.17 0.05 -0.04 6.97 7.17 1droA2 GLN 70 HE22 0.02 -0.06 0.01 -0.04 7.69 7.62 1droA2 ASN 71 H 0.03 -0.14 -0.36 -0.55 8.53 7.51 1droA2 ASN 71 HA 0.02 0.19 0.77 -0.75 4.76 4.97 1droA2 ASN 71 HB2 0.01 -0.11 0.05 -0.04 2.88 2.79 1droA2 ASN 71 HB3 0.00 -0.00 -0.02 -0.04 2.79 2.72 1droA2 ASN 71 HD21 0.02 -0.18 -0.05 -0.04 7.03 6.78 1droA2 ASN 71 HD22 0.01 0.05 -0.04 -0.04 7.74 7.72 1droA2 ALA 72 H 0.04 -0.08 -0.09 -0.55 8.40 7.72 1droA2 ALA 72 HA -0.00 -0.07 0.50 -0.75 4.34 4.01 1droA2 ALA 72 HB3 0.08 -0.00 0.01 -0.04 1.41 1.46 1droA2 ALA 73 H -0.02 0.36 0.32 -0.55 8.40 8.52 1droA2 ALA 73 HA 0.01 0.42 0.93 -0.75 4.34 4.94 1droA2 ALA 73 HB3 -0.02 -0.02 0.15 -0.04 1.41 1.48 1droA2 ILE 74 H 0.01 0.25 0.27 -0.55 8.25 8.22 1droA2 ILE 74 HA 0.02 0.25 0.98 -0.75 4.18 4.67 1droA2 ILE 74 HB 0.03 0.01 -0.21 -0.04 1.89 1.69 1droA2 ILE 74 HG12 0.07 -0.05 0.04 -0.04 1.49 1.50 1droA2 ILE 74 HG13 0.06 0.11 -0.24 -0.04 1.21 1.09 1droA2 ILE 74 HG23 0.04 -0.04 -0.23 -0.04 0.93 0.66 1droA2 ILE 74 HD13 0.07 0.02 -0.40 -0.04 0.88 0.53 1droA2 GLU 75 H 0.02 0.73 0.40 -0.55 8.60 9.21 1droA2 GLU 75 HA 0.01 0.06 0.34 -0.75 4.29 3.96 1droA2 GLU 75 HB2 0.00 0.00 0.19 -0.04 2.09 2.25 1droA2 GLU 75 HB3 -0.00 0.11 -0.25 -0.04 1.99 1.80 1droA2 GLU 75 HG2 -0.00 -0.02 -0.48 -0.04 2.34 1.79 1droA2 GLU 75 HG3 -0.00 0.06 -0.11 -0.04 2.34 2.25 1droA2 ILE 76 H 0.01 0.20 0.11 -0.55 8.25 8.03 1droA2 ILE 76 HA 0.02 0.08 1.00 -0.75 4.18 4.53 1droA2 ILE 76 HB 0.01 0.00 0.14 -0.04 1.89 2.01 1droA2 ILE 76 HG12 0.03 0.02 -0.06 -0.04 1.49 1.43 1droA2 ILE 76 HG13 0.04 0.01 -0.11 -0.04 1.21 1.10 1droA2 ILE 76 HG23 0.01 0.01 -0.16 -0.04 0.93 0.74 1droA2 ILE 76 HD13 0.03 0.03 -0.37 -0.04 0.88 0.53 1droA2 ALA 77 H 0.01 0.16 0.17 -0.55 8.40 8.19 1droA2 ALA 77 HA 0.03 -0.03 0.25 -0.75 4.34 3.84 1droA2 ALA 77 HB3 0.01 -0.00 -0.04 -0.04 1.41 1.34 1droA2 SER 78 H 0.07 -0.05 0.03 -0.55 8.46 7.96 1droA2 SER 78 HA 0.03 0.21 0.43 -0.75 4.49 4.41 1droA2 SER 78 HB2 0.13 -0.06 -0.31 -0.04 3.95 3.66 1droA2 SER 78 HB3 0.09 -0.08 0.05 -0.04 3.93 3.95 1droA2 ASP 79 H 0.14 0.05 0.09 -0.55 8.40 8.13 1droA2 ASP 79 HA 0.02 0.16 0.48 -0.75 4.63 4.54 1droA2 ASP 79 HB2 -0.01 -0.04 -0.09 -0.04 2.71 2.53 1droA2 ASP 79 HB3 -0.02 0.03 0.19 -0.04 2.70 2.86 1droA2 TYR 80 H 0.22 -0.06 0.01 -0.55 8.29 7.92 1droA2 TYR 80 HA -0.02 0.20 0.50 -0.75 4.56 4.48 1droA2 TYR 80 HB2 -0.02 -0.04 0.02 -0.04 3.06 2.98 1droA2 TYR 80 HB3 -0.05 -0.19 0.14 -0.04 2.98 2.84 1droA2 TYR 80 HD2 -0.03 -0.10 -0.01 -0.04 7.15 6.97 1droA2 TYR 80 HE2 0.02 0.05 -0.04 -0.04 6.85 6.84 1droA2 THR 81 H 0.13 -0.10 -0.06 -0.55 8.28 7.70 1droA2 THR 81 HA 0.02 0.17 0.40 -0.75 4.39 4.22 1droA2 THR 81 HB 0.01 0.25 0.25 -0.04 4.32 4.78 1droA2 THR 81 HG23 0.04 -0.05 -0.28 -0.04 1.22 0.89 1droA2 LYS 82 H 0.05 0.17 0.09 -0.55 8.42 8.18 1droA2 LYS 82 HA 0.09 0.28 0.82 -0.75 4.32 4.76 1droA2 LYS 82 HB2 -0.02 0.09 0.08 -0.04 1.87 1.98 1droA2 LYS 82 HB3 -0.00 0.05 0.06 -0.04 1.79 1.86 1droA2 LYS 82 HG2 -0.06 -0.22 0.06 -0.04 1.46 1.20 1droA2 LYS 82 HG3 -0.13 0.07 -0.19 -0.04 1.46 1.16 1droA2 LYS 82 HD2 -0.04 0.02 0.00 -0.04 1.69 1.64 1droA2 LYS 82 HD3 -0.08 0.01 -0.01 -0.04 1.68 1.56 1droA2 LYS 82 HE2 -0.13 0.01 -0.03 -0.04 2.99 2.80 1droA2 LYS 82 HE3 -0.07 0.02 -0.02 -0.04 2.99 2.88 1droA2 LYS 83 H -0.02 0.02 0.07 -0.55 8.42 7.94 1droA2 LYS 83 HA -0.15 0.27 0.65 -0.75 4.32 4.33 1droA2 LYS 83 HB2 -0.44 -0.10 0.04 -0.04 1.87 1.33 1droA2 LYS 83 HB3 -0.41 0.06 0.10 -0.04 1.79 1.50 1droA2 LYS 83 HG2 -0.58 0.09 -0.04 -0.04 1.46 0.89 1droA2 LYS 83 HG3 -0.38 -0.03 0.03 -0.04 1.46 1.03 1droA2 LYS 83 HD2 -1.14 -0.01 -0.01 -0.04 1.69 0.48 1droA2 LYS 83 HD3 -2.45 0.07 -0.02 -0.04 1.68 -0.76 1droA2 LYS 83 HE2 -0.32 -0.02 -0.00 -0.04 2.99 2.60 1droA2 LYS 83 HE3 -0.90 0.03 -0.01 -0.04 2.99 2.07 1droA2 LYS 84 H -0.02 0.03 -0.76 -0.55 8.42 7.12 1droA2 LYS 84 HA -0.06 0.04 0.50 -0.75 4.32 4.05 1droA2 LYS 84 HB2 -0.08 -0.13 -0.09 -0.04 1.87 1.53 1droA2 LYS 84 HB3 -0.36 0.17 -0.07 -0.04 1.79 1.49 1droA2 LYS 84 HG2 -0.03 -0.16 -0.10 -0.04 1.46 1.13 1droA2 LYS 84 HG3 -0.04 0.05 -0.16 -0.04 1.46 1.27 1droA2 LYS 84 HD2 -0.19 0.02 0.05 -0.04 1.69 1.53 1droA2 LYS 84 HD3 -0.07 0.06 -0.02 -0.04 1.68 1.61 1droA2 LYS 84 HE2 -0.03 0.07 -0.02 -0.04 2.99 2.97 1droA2 LYS 84 HE3 -0.05 -0.01 -0.06 -0.04 2.99 2.83 1droA2 HIS 85 H 0.01 0.06 -1.03 -0.55 8.41 6.91 1droA2 HIS 85 HA 0.01 0.21 0.64 -0.75 4.63 4.74 1droA2 HIS 85 HB2 -0.02 0.06 0.02 -0.04 3.26 3.29 1droA2 HIS 85 HB3 -0.00 -0.03 0.13 -0.04 3.20 3.25 1droA2 HIS 85 HD2 -0.03 0.19 -0.10 -0.04 6.97 6.99 1droA2 HIS 85 HE1 -0.00 -0.01 -0.05 -0.04 7.75 7.64 1droA2 VAL 86 H 0.02 0.15 -0.26 -0.55 8.24 7.60 1droA2 VAL 86 HA 0.06 0.37 0.97 -0.75 4.13 4.77 1droA2 VAL 86 HB 0.07 0.01 -0.00 -0.04 2.12 2.16 1droA2 VAL 86 HG13 0.12 -0.05 -0.10 -0.04 0.97 0.89 1droA2 VAL 86 HG23 0.30 -0.04 -0.51 -0.04 0.95 0.66 1droA2 LEU 87 H 0.03 0.41 0.30 -0.55 8.37 8.56 1droA2 LEU 87 HA 0.04 0.17 1.07 -0.75 4.35 4.87 1droA2 LEU 87 HB2 0.08 0.07 -0.08 -0.04 1.64 1.67 1droA2 LEU 87 HB3 0.08 0.03 -0.02 -0.04 1.64 1.69 1droA2 LEU 87 HG 0.03 -0.07 0.17 -0.04 1.64 1.73 1droA2 LEU 87 HD13 0.24 -0.04 -0.46 -0.04 0.93 0.63 1droA2 LEU 87 HD23 0.12 0.01 -0.03 -0.04 0.89 0.95 1droA2 ARG 88 H 0.02 0.70 0.39 -0.55 8.46 9.01 1droA2 ARG 88 HA -0.04 0.16 0.96 -0.75 4.34 4.67 1droA2 ARG 88 HB2 -0.02 0.15 0.06 -0.04 1.90 2.05 1droA2 ARG 88 HB3 -0.07 -0.02 -0.13 -0.04 1.80 1.54 1droA2 ARG 88 HG2 -0.13 -0.05 -0.18 -0.04 1.67 1.26 1droA2 ARG 88 HG3 -0.02 -0.10 -0.32 -0.04 1.67 1.19 1droA2 ARG 88 HD2 -0.03 0.16 -0.14 -0.04 3.22 3.17 1droA2 ARG 88 HD3 -0.11 -0.00 -0.14 -0.04 3.22 2.93 1droA2 VAL 89 H 0.04 0.53 0.17 -0.55 8.24 8.43 1droA2 VAL 89 HA 0.03 0.33 1.02 -0.75 4.13 4.76 1droA2 VAL 89 HB 0.13 -0.06 -0.03 -0.04 2.12 2.11 1droA2 VAL 89 HG13 0.37 -0.01 -0.05 -0.04 0.97 1.23 1droA2 VAL 89 HG23 0.13 0.05 0.02 -0.04 0.95 1.11 1droA2 LYS 90 H -0.03 0.41 0.04 -0.55 8.42 8.28 1droA2 LYS 90 HA -0.28 0.08 0.86 -0.75 4.32 4.23 1droA2 LYS 90 HB2 -0.13 0.12 0.07 -0.04 1.87 1.88 1droA2 LYS 90 HB3 -0.14 -0.05 -0.08 -0.04 1.79 1.47 1droA2 LYS 90 HG2 -0.06 0.01 -0.14 -0.04 1.46 1.23 1droA2 LYS 90 HG3 -0.05 -0.10 0.05 -0.04 1.46 1.32 1droA2 LYS 90 HD2 -0.04 0.03 -0.03 -0.04 1.69 1.61 1droA2 LYS 90 HD3 -0.06 0.12 -0.04 -0.04 1.68 1.66 1droA2 LYS 90 HE2 -0.07 -0.04 -0.09 -0.04 2.99 2.74 1droA2 LYS 90 HE3 -0.05 0.01 -0.05 -0.04 2.99 2.86 1droA2 LEU 91 H -0.25 0.33 0.21 -0.55 8.37 8.11 1droA2 LEU 91 HA -0.08 0.22 0.89 -0.75 4.35 4.63 1droA2 LEU 91 HB2 -0.19 -0.27 0.19 -0.04 1.64 1.33 1droA2 LEU 91 HB3 -0.13 -0.02 0.19 -0.04 1.64 1.64 1droA2 LEU 91 HG -0.08 0.09 -0.11 -0.04 1.64 1.51 1droA2 LEU 91 HD13 -0.81 -0.01 -0.09 -0.04 0.93 -0.02 1droA2 LEU 91 HD23 -0.49 -0.01 -0.02 -0.04 0.89 0.33 1droA2 ALA 92 H -0.08 0.15 0.10 -0.55 8.40 8.02 1droA2 ALA 92 HA -0.06 0.25 0.69 -0.75 4.34 4.47 1droA2 ALA 92 HB3 -0.03 0.04 0.06 -0.04 1.41 1.44 1droA2 ASN 93 H -0.10 -0.07 0.02 -0.55 8.53 7.83 1droA2 ASN 93 HA -0.03 0.31 0.96 -0.75 4.76 5.24 1droA2 ASN 93 HB2 -0.02 0.09 0.10 -0.04 2.88 3.01 1droA2 ASN 93 HB3 -0.08 -0.01 0.05 -0.04 2.79 2.71 1droA2 ASN 93 HD21 -0.27 0.01 0.04 -0.04 7.03 6.76 1droA2 ASN 93 HD22 -0.27 -0.00 0.02 -0.04 7.74 7.45 1droA2 GLY 94 H -0.10 -0.14 0.08 -0.55 8.43 7.72 1droA2 GLY 94 HA2 -0.04 0.08 0.24 -0.51 4.01 3.78 1droA2 GLY 94 HA3 -0.01 0.24 0.75 -0.51 4.01 4.47 1droA2 ALA 95 H -0.12 -0.10 0.11 -0.55 8.40 7.74 1droA2 ALA 95 HA -0.02 0.07 0.60 -0.75 4.34 4.24 1droA2 ALA 95 HB3 -0.06 0.01 0.09 -0.04 1.41 1.41 1droA2 LEU 96 H -0.13 0.06 0.24 -0.55 8.37 8.00 1droA2 LEU 96 HA -0.48 0.18 0.84 -0.75 4.35 4.13 1droA2 LEU 96 HB2 -0.37 0.10 -0.04 -0.04 1.64 1.29 1droA2 LEU 96 HB3 -0.30 -0.03 -0.05 -0.04 1.64 1.22 1droA2 LEU 96 HG -0.26 0.03 -0.09 -0.04 1.64 1.27 1droA2 LEU 96 HD13 -0.27 0.01 -0.10 -0.04 0.93 0.53 1droA2 LEU 96 HD23 -0.20 0.06 -0.52 -0.04 0.89 0.19 1droA2 PHE 97 H -0.27 0.38 0.00 -0.55 8.34 7.90 1droA2 PHE 97 HA -0.03 0.06 0.57 -0.75 4.62 4.46 1droA2 PHE 97 HB2 0.03 0.09 0.22 -0.04 3.15 3.46 1droA2 PHE 97 HB3 0.07 -0.05 0.03 -0.04 3.06 3.06 1droA2 PHE 97 HD2 0.18 0.05 -0.00 -0.04 7.28 7.47 1droA2 PHE 97 HE2 0.20 -0.04 -0.11 -0.04 7.38 7.39 1droA2 PHE 97 HZ -0.07 -0.03 -0.14 -0.04 7.32 7.04 1droA2 LEU 98 H -0.24 0.19 -0.17 -0.55 8.37 7.61 1droA2 LEU 98 HA -0.13 0.36 0.93 -0.75 4.35 4.76 1droA2 LEU 98 HB2 -1.09 -0.01 -0.03 -0.04 1.64 0.47 1droA2 LEU 98 HB3 -0.34 0.02 -0.12 -0.04 1.64 1.16 1droA2 LEU 98 HG -0.27 -0.01 -0.16 -0.04 1.64 1.16 1droA2 LEU 98 HD13 -0.59 -0.01 -0.14 -0.04 0.93 0.15 1droA2 LEU 98 HD23 -0.39 0.01 -0.11 -0.04 0.89 0.36 1droA2 LEU 99 H -0.05 0.59 0.25 -0.55 8.37 8.61 1droA2 LEU 99 HA -0.22 0.12 0.80 -0.75 4.35 4.30 1droA2 LEU 99 HB2 -0.20 -0.07 0.13 -0.04 1.64 1.46 1droA2 LEU 99 HB3 -0.69 -0.03 -0.08 -0.04 1.64 0.79 1droA2 LEU 99 HG -0.01 0.15 0.05 -0.04 1.64 1.79 1droA2 LEU 99 HD13 0.03 -0.01 -0.11 -0.04 0.93 0.80 1droA2 LEU 99 HD23 -0.07 -0.10 -0.51 -0.04 0.89 0.17 1droA2 GLN 100 H 0.01 0.51 0.09 -0.55 8.47 8.54 1droA2 GLN 100 HA 0.01 0.18 0.96 -0.75 4.36 4.76 1droA2 GLN 100 HB2 0.11 -0.06 0.07 -0.04 2.15 2.23 1droA2 GLN 100 HB3 0.03 0.09 0.35 -0.04 2.02 2.45 1droA2 GLN 100 HG2 -0.06 0.03 0.04 -0.04 2.40 2.37 1droA2 GLN 100 HG3 -0.03 0.06 0.02 -0.04 2.39 2.39 1droA2 GLN 100 HE21 -0.30 -0.06 -0.03 -0.04 6.97 6.53 1droA2 GLN 100 HE22 -0.18 0.01 0.04 -0.04 7.69 7.52 1droA2 ALA 101 H -0.06 0.26 -0.09 -0.55 8.40 7.96 1droA2 ALA 101 HA -0.12 0.03 0.21 -0.75 4.34 3.71 1droA2 ALA 101 HB3 0.02 -0.03 -0.13 -0.04 1.41 1.23 1droA2 HIS 102 H 0.23 -0.01 0.05 -0.55 8.41 8.13 1droA2 HIS 102 HA 0.02 0.20 0.50 -0.75 4.63 4.60 1droA2 HIS 102 HB2 0.10 0.13 0.16 -0.04 3.26 3.62 1droA2 HIS 102 HB3 0.10 -0.16 0.25 -0.04 3.20 3.35 1droA2 HIS 102 HD2 0.02 0.08 -0.07 -0.04 6.97 6.94 1droA2 HIS 102 HE1 0.04 0.02 0.04 -0.04 7.75 7.81 1droA2 ASP 103 H -0.23 -0.06 0.12 -0.55 8.40 7.69 1droA2 ASP 103 HA -0.34 0.33 0.50 -0.75 4.63 4.36 1droA2 ASP 103 HB2 -0.60 0.02 0.19 -0.04 2.71 2.29 1droA2 ASP 103 HB3 -0.21 -0.33 0.27 -0.04 2.70 2.39 1droA2 ASP 104 H -0.12 0.19 0.19 -0.55 8.40 8.11 1droA2 ASP 104 HA -0.03 0.24 0.86 -0.75 4.63 4.95 1droA2 ASP 104 HB2 -0.05 0.08 0.08 -0.04 2.71 2.78 1droA2 ASP 104 HB3 -0.04 0.00 0.09 -0.04 2.70 2.71 1droA2 THR 105 H -0.06 0.01 0.05 -0.55 8.28 7.72 1droA2 THR 105 HA 0.00 0.24 0.65 -0.75 4.39 4.53 1droA2 THR 105 HB -0.01 -0.13 0.13 -0.04 4.32 4.27 1droA2 THR 105 HG23 0.01 0.05 -0.01 -0.04 1.22 1.22 1droA2 GLU 106 H -0.01 0.08 -0.02 -0.55 8.60 8.10 1droA2 GLU 106 HA -0.06 0.11 0.39 -0.75 4.29 3.98 1droA2 GLU 106 HB2 0.06 -0.24 0.11 -0.04 2.09 1.97 1droA2 GLU 106 HB3 0.27 -0.02 -0.06 -0.04 1.99 2.14 1droA2 GLU 106 HG2 0.22 0.05 0.04 -0.04 2.34 2.62 1droA2 GLU 106 HG3 0.01 0.09 0.06 -0.04 2.34 2.46 1droA2 MET 107 H 0.04 0.06 -0.92 -0.55 8.47 7.10 1droA2 MET 107 HA 0.14 -0.01 0.13 -0.75 4.52 4.03 1droA2 MET 107 HB2 0.02 -0.01 0.22 -0.04 2.15 2.35 1droA2 MET 107 HB3 0.06 0.03 0.04 -0.04 2.03 2.12 1droA2 MET 107 HG2 0.06 0.03 0.05 -0.04 2.63 2.73 1droA2 MET 107 HG3 0.02 0.15 -0.12 -0.04 2.56 2.57 1droA2 MET 107 HE3 -0.06 0.03 -0.01 -0.04 2.10 2.02 1droA2 SER 108 H 0.06 0.32 -0.08 -0.55 8.46 8.21 1droA2 SER 108 HA 0.08 0.05 0.42 -0.75 4.49 4.29 1droA2 SER 108 HB2 0.05 -0.01 0.09 -0.04 3.95 4.04 1droA2 SER 108 HB3 0.05 0.00 0.10 -0.04 3.93 4.04 1droA2 GLN 109 H 0.06 0.33 -0.69 -0.55 8.47 7.62 1droA2 GLN 109 HA 0.06 0.09 0.62 -0.75 4.36 4.37 1droA2 GLN 109 HB2 -0.08 -0.05 0.13 -0.04 2.15 2.11 1droA2 GLN 109 HB3 -0.07 -0.03 -0.08 -0.04 2.02 1.80 1droA2 GLN 109 HG2 0.02 0.09 -0.09 -0.04 2.40 2.38 1droA2 GLN 109 HG3 0.03 -0.13 -0.22 -0.04 2.39 2.02 1droA2 GLN 109 HE21 0.03 0.00 -0.06 -0.04 6.97 6.90 1droA2 GLN 109 HE22 0.03 0.03 -0.03 -0.04 7.69 7.68 1droA2 TRP 110 H 0.01 0.65 0.10 -0.55 7.97 8.19 1droA2 TRP 110 HA 0.02 -0.02 0.43 -0.75 4.62 4.30 1droA2 TRP 110 HB2 -0.05 0.26 0.15 -0.04 3.23 3.55 1droA2 TRP 110 HB3 -0.00 -0.03 -0.06 -0.04 3.23 3.10 1droA2 TRP 110 HD1 -0.15 0.05 -0.08 -0.04 7.22 7.00 1droA2 TRP 110 HE1 -0.11 -0.07 -0.11 -0.04 10.20 9.86 1droA2 TRP 110 HE3 0.07 -0.02 0.01 -0.04 7.59 7.60 1droA2 TRP 110 HZ2 -0.01 -0.08 -0.13 -0.04 7.44 7.17 1droA2 TRP 110 HZ3 0.09 0.29 -0.01 -0.04 7.13 7.45 1droA2 TRP 110 HH2 0.05 0.03 -0.14 -0.04 7.19 7.09 1droA2 VAL 111 H 0.20 0.28 -0.69 -0.55 8.24 7.48 1droA2 VAL 111 HA 0.16 0.04 0.47 -0.75 4.13 4.05 1droA2 VAL 111 HB 0.12 0.08 0.01 -0.04 2.12 2.29 1droA2 VAL 111 HG13 0.07 0.13 0.02 -0.04 0.97 1.16 1droA2 VAL 111 HG23 0.07 -0.01 -0.10 -0.04 0.95 0.87 1droA2 THR 112 H 0.10 0.53 -0.03 -0.55 8.28 8.32 1droA2 THR 112 HA 0.06 0.03 0.49 -0.75 4.39 4.21 1droA2 THR 112 HB 0.04 -0.01 -0.02 -0.04 4.32 4.29 1droA2 THR 112 HG23 0.04 -0.02 0.06 -0.04 1.22 1.26 1droA2 SER 113 H 0.13 0.54 -0.45 -0.55 8.46 8.13 1droA2 SER 113 HA 0.04 0.11 0.37 -0.75 4.49 4.25 1droA2 SER 113 HB2 0.22 0.08 0.02 -0.04 3.95 4.22 1droA2 SER 113 HB3 0.11 -0.11 -0.21 -0.04 3.93 3.68 1droA2 LEU 114 H 0.20 0.59 -0.01 -0.55 8.37 8.61 1droA2 LEU 114 HA 0.16 -0.27 0.45 -0.75 4.35 3.93 1droA2 LEU 114 HB2 0.18 0.12 0.21 -0.04 1.64 2.10 1droA2 LEU 114 HB3 0.14 -0.01 -0.06 -0.04 1.64 1.67 1droA2 LEU 114 HG 0.37 0.15 0.05 -0.04 1.64 2.17 1droA2 LEU 114 HD13 0.14 -0.02 -0.16 -0.04 0.93 0.85 1droA2 LEU 114 HD23 0.25 -0.02 -0.04 -0.04 0.89 1.04 1droA2 LYS 115 H 0.09 0.44 -0.71 -0.55 8.42 7.69 1droA2 LYS 115 HA 0.06 -0.02 0.31 -0.75 4.32 3.91 1droA2 LYS 115 HB2 0.06 0.08 0.08 -0.04 1.87 2.05 1droA2 LYS 115 HB3 0.05 0.14 0.14 -0.04 1.79 2.08 1droA2 LYS 115 HG2 0.03 0.05 -0.16 -0.04 1.46 1.35 1droA2 LYS 115 HG3 0.04 -0.08 -0.06 -0.04 1.46 1.32 1droA2 LYS 115 HD2 0.03 0.03 -0.01 -0.04 1.69 1.71 1droA2 LYS 115 HD3 0.03 -0.00 -0.07 -0.04 1.68 1.60 1droA2 LYS 115 HE2 0.03 -0.03 -0.03 -0.04 2.99 2.91 1droA2 LYS 115 HE3 0.03 -0.03 -0.04 -0.04 2.99 2.90 1droA2 ALA 116 H 0.05 0.40 -0.01 -0.55 8.40 8.29 1droA2 ALA 116 HA 0.03 0.02 0.37 -0.75 4.34 4.00 1droA2 ALA 116 HB3 0.02 -0.03 0.11 -0.04 1.41 1.47 1droA2 GLN 117 H 0.06 0.15 -0.88 -0.55 8.47 7.25 1droA2 GLN 117 HA 0.04 0.05 0.42 -0.75 4.36 4.11 1droA2 GLN 117 HB2 0.10 -0.01 0.12 -0.04 2.15 2.31 1droA2 GLN 117 HB3 0.08 -0.26 -0.40 -0.04 2.02 1.40 1droA2 GLN 117 HG2 0.09 -0.28 -0.21 -0.04 2.40 1.96 1droA2 GLN 117 HG3 0.06 -0.05 0.05 -0.04 2.39 2.41 1droA2 GLN 117 HE21 0.02 -0.33 -0.22 -0.04 6.97 6.40 1droA2 GLN 117 HE22 -0.01 -0.02 -0.13 -0.04 7.69 7.48 1droA2 SER 118 H 0.07 0.29 0.06 -0.55 8.46 8.33 1droA2 SER 118 HA 0.06 0.17 0.53 -0.75 4.49 4.49 1droA2 SER 118 HB2 0.06 0.04 0.03 -0.04 3.95 4.03 1droA2 SER 118 HB3 0.04 -0.04 -0.02 -0.04 3.93 3.87 1droA2 ASP 119 H 0.03 0.20 -0.04 -0.55 8.40 8.04 1droA2 ASP 119 HA 0.02 0.23 1.01 -0.75 4.63 5.13 1droA2 ASP 119 HB2 0.02 0.09 0.22 -0.04 2.71 3.00 1droA2 ASP 119 HB3 0.02 -0.02 0.30 -0.04 2.70 2.96 1droA2 SER 120 H 0.02 0.28 0.19 -0.55 8.46 8.40 1droA2 SER 120 HA 0.02 0.17 0.44 -0.75 4.49 4.37 1droA2 SER 120 HB2 0.01 -0.10 0.02 -0.04 3.95 3.83 1droA2 SER 120 HB3 0.01 -0.08 0.20 -0.04 3.93 4.02 1droA2 THR 121 H 0.01 0.14 0.17 -0.55 8.28 8.05 1droA2 THR 121 HA 0.01 0.03 0.79 -0.75 4.39 4.46 1droA2 THR 121 HB 0.01 0.05 0.14 -0.04 4.32 4.48 1droA2 THR 121 HG23 0.01 0.02 0.06 -0.04 1.22 1.28 1droA2 ALA 122 H 0.01 -0.04 -0.07 -0.55 8.40 7.75 1droA2 ALA 122 HA 0.00 0.03 0.15 -0.75 4.34 3.77 1droA2 ALA 122 HB3 -0.00 0.07 -0.21 -0.04 1.41 1.23