============================================================================= 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 -4.454 8.520 -12.256 -99.200 -91.000 TYR 13 0.840 3.764 -1.859 -19.155 -99.200 -91.000 HIS 18 0.900 1.678 -7.525 -6.883 -99.200 -91.000 TRP 20 1.040 7.109 -7.426 -0.646 -99.200 -91.000 TRP6 20 1.020 7.093 -6.569 -2.837 -99.200 -91.000 TRP 32 1.040 9.803 -2.346 -4.979 -99.200 -91.000 TRP6 32 1.020 9.109 -0.098 -4.920 -99.200 -91.000 TYR 36 0.840 -1.829 -1.070 -19.102 -99.200 -91.000 PHE 46 1.000 -2.702 -4.966 -7.782 -99.200 -91.000 TYR 47 0.840 -4.671 -3.831 -16.268 -99.200 -91.000 TYR 53 0.840 -7.556 -6.690 -17.680 -99.200 -91.000 PHE 61 1.000 0.685 -10.409 -12.284 -99.200 -91.000 TYR 67 0.840 -5.932 -6.067 -2.234 -99.200 -91.000 TYR 80 0.840 15.066 6.961 -0.051 -99.200 -91.000 HIS 85 0.900 13.859 9.580 -7.364 -99.200 -91.000 PHE 97 1.000 -2.215 -2.048 -2.620 -99.200 -91.000 HIS 102 0.900 5.538 6.001 -17.880 -99.200 -91.000 TRP 110 1.040 0.300 7.155 -11.358 -99.200 -91.000 TRP6 110 1.020 -1.115 5.315 -10.955 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1droA10 GLY 1 HA2 -0.00 -0.13 0.15 -0.51 4.01 3.51 1droA10 GLY 1 HA3 0.00 -0.00 0.08 -0.51 4.01 3.58 1droA10 SER 2 H -0.00 0.06 0.02 -0.55 8.46 8.00 1droA10 SER 2 HA -0.00 -0.06 0.36 -0.75 4.49 4.03 1droA10 SER 2 HB2 0.00 0.02 0.17 -0.04 3.95 4.10 1droA10 SER 2 HB3 0.00 -0.04 0.05 -0.04 3.93 3.90 1droA10 GLY 3 H -0.00 -0.02 -0.04 -0.55 8.43 7.82 1droA10 GLY 3 HA2 0.00 -0.04 0.26 -0.51 4.01 3.72 1droA10 GLY 3 HA3 0.00 0.20 0.67 -0.51 4.01 4.37 1droA10 THR 4 H 0.00 0.04 0.04 -0.55 8.28 7.81 1droA10 THR 4 HA 0.00 0.22 0.88 -0.75 4.39 4.74 1droA10 THR 4 HB -0.00 -0.09 0.06 -0.04 4.32 4.25 1droA10 THR 4 HG23 0.00 -0.02 -0.17 -0.04 1.22 0.99 1droA10 GLY 5 H 0.00 0.26 -0.01 -0.55 8.43 8.13 1droA10 GLY 5 HA2 0.00 0.06 0.46 -0.51 4.01 4.03 1droA10 GLY 5 HA3 0.01 0.06 0.28 -0.51 4.01 3.84 1droA10 ALA 6 H 0.00 0.33 0.16 -0.55 8.40 8.34 1droA10 ALA 6 HA 0.02 0.15 0.75 -0.75 4.34 4.50 1droA10 ALA 6 HB3 0.00 0.02 -0.01 -0.04 1.41 1.38 1droA10 GLY 7 H 0.01 0.02 0.07 -0.55 8.43 7.98 1droA10 GLY 7 HA2 0.01 -0.02 0.33 -0.51 4.01 3.81 1droA10 GLY 7 HA3 0.01 0.06 0.41 -0.51 4.01 3.99 1droA10 GLU 8 H 0.02 0.30 0.19 -0.55 8.60 8.57 1droA10 GLU 8 HA 0.01 0.18 0.74 -0.75 4.29 4.47 1droA10 GLU 8 HB2 0.03 0.11 0.12 -0.04 2.09 2.30 1droA10 GLU 8 HB3 0.02 -0.10 0.11 -0.04 1.99 1.98 1droA10 GLU 8 HG2 0.01 0.01 -0.08 -0.04 2.34 2.23 1droA10 GLU 8 HG3 0.01 -0.05 -0.35 -0.04 2.34 1.92 1droA10 GLY 9 H 0.04 0.07 0.08 -0.55 8.43 8.06 1droA10 GLY 9 HA2 0.04 0.07 0.33 -0.51 4.01 3.94 1droA10 GLY 9 HA3 0.08 -0.20 0.10 -0.51 4.01 3.48 1droA10 HIS 10 H 0.14 0.18 -0.07 -0.55 8.41 8.12 1droA10 HIS 10 HA -0.26 0.26 0.69 -0.75 4.63 4.56 1droA10 HIS 10 HB2 -0.39 -0.06 0.04 -0.04 3.26 2.81 1droA10 HIS 10 HB3 -1.96 -0.02 -0.02 -0.04 3.20 1.16 1droA10 HIS 10 HD2 -2.07 -0.09 -0.12 -0.04 6.97 4.64 1droA10 HIS 10 HE1 -0.24 0.02 -0.02 -0.04 7.75 7.47 1droA10 GLU 11 H -0.67 0.19 0.16 -0.55 8.60 7.73 1droA10 GLU 11 HA 0.42 0.15 0.97 -0.75 4.29 5.08 1droA10 GLU 11 HB2 0.27 0.04 0.03 -0.04 2.09 2.39 1droA10 GLU 11 HB3 0.22 0.01 0.09 -0.04 1.99 2.27 1droA10 GLU 11 HG2 0.05 0.09 -0.07 -0.04 2.34 2.37 1droA10 GLU 11 HG3 -0.10 -0.09 0.15 -0.04 2.34 2.26 1droA10 GLY 12 H 0.41 0.39 0.22 -0.55 8.43 8.90 1droA10 GLY 12 HA2 0.15 0.09 0.68 -0.51 4.01 4.42 1droA10 GLY 12 HA3 0.48 -0.03 0.22 -0.51 4.01 4.16 1droA10 TYR 13 H -0.06 0.14 0.16 -0.55 8.29 7.97 1droA10 TYR 13 HA -0.35 0.33 1.08 -0.75 4.56 4.88 1droA10 TYR 13 HB2 -0.64 -0.02 0.14 -0.04 3.06 2.50 1droA10 TYR 13 HB3 -0.21 -0.03 0.24 -0.04 2.98 2.94 1droA10 TYR 13 HD2 -0.17 0.11 -0.05 -0.04 7.15 7.00 1droA10 TYR 13 HE2 -0.06 0.02 -0.10 -0.04 6.85 6.67 1droA10 VAL 14 H -0.04 0.52 0.27 -0.55 8.24 8.43 1droA10 VAL 14 HA -0.31 0.16 0.75 -0.75 4.13 3.97 1droA10 VAL 14 HB -0.28 0.29 0.20 -0.04 2.12 2.29 1droA10 VAL 14 HG13 -0.41 -0.06 -0.40 -0.04 0.97 0.07 1droA10 VAL 14 HG23 -0.31 -0.04 -0.40 -0.04 0.95 0.16 1droA10 THR 15 H -0.13 0.47 0.22 -0.55 8.28 8.29 1droA10 THR 15 HA 0.02 0.29 1.13 -0.75 4.39 5.08 1droA10 THR 15 HB 0.06 -0.03 0.24 -0.04 4.32 4.55 1droA10 THR 15 HG23 0.14 -0.01 -0.17 -0.04 1.22 1.13 1droA10 ARG 16 H 0.03 0.45 0.32 -0.55 8.46 8.70 1droA10 ARG 16 HA -0.02 0.12 0.86 -0.75 4.34 4.54 1droA10 ARG 16 HB2 -0.05 -0.08 0.00 -0.04 1.90 1.72 1droA10 ARG 16 HB3 -0.10 0.26 0.16 -0.04 1.80 2.07 1droA10 ARG 16 HG2 -0.21 -0.06 -0.41 -0.04 1.67 0.95 1droA10 ARG 16 HG3 -0.11 0.04 -0.11 -0.04 1.67 1.45 1droA10 ARG 16 HD2 -0.14 -0.02 -0.04 -0.04 3.22 2.99 1droA10 ARG 16 HD3 -0.15 0.03 -0.06 -0.04 3.22 3.00 1droA10 LYS 17 H -0.50 0.29 0.09 -0.55 8.42 7.74 1droA10 LYS 17 HA 0.01 0.16 0.99 -0.75 4.32 4.73 1droA10 LYS 17 HB2 -1.28 0.08 0.06 -0.04 1.87 0.69 1droA10 LYS 17 HB3 -2.21 -0.03 -0.03 -0.04 1.79 -0.51 1droA10 LYS 17 HG2 -2.47 -0.01 0.02 -0.04 1.46 -1.03 1droA10 LYS 17 HG3 -1.03 -0.25 0.19 -0.04 1.46 0.33 1droA10 LYS 17 HD2 -0.97 -0.05 -0.05 -0.04 1.69 0.59 1droA10 LYS 17 HD3 -2.51 0.10 -0.02 -0.04 1.68 -0.80 1droA10 LYS 17 HE2 -1.12 -0.02 -0.04 -0.04 2.99 1.77 1droA10 LYS 17 HE3 -0.76 -0.02 -0.07 -0.04 2.99 2.11 1droA10 HIS 18 H 0.09 0.15 -0.14 -0.55 8.41 7.96 1droA10 HIS 18 HA 0.33 0.01 0.34 -0.75 4.63 4.56 1droA10 HIS 18 HB2 -0.45 -0.02 0.01 -0.04 3.26 2.76 1droA10 HIS 18 HB3 -0.48 -0.03 0.02 -0.04 3.20 2.67 1droA10 HIS 18 HD2 -0.06 -0.01 -0.01 -0.04 6.97 6.83 1droA10 HIS 18 HE1 0.03 0.05 -0.04 -0.04 7.75 7.75 1droA10 GLU 19 H 0.59 0.01 0.08 -0.55 8.60 8.73 1droA10 GLU 19 HA -0.03 -0.18 0.34 -0.75 4.29 3.66 1droA10 GLU 19 HB2 0.28 0.02 -0.11 -0.04 2.09 2.25 1droA10 GLU 19 HB3 0.31 -0.03 -0.01 -0.04 1.99 2.22 1droA10 GLU 19 HG2 1.05 -0.02 -0.09 -0.04 2.34 3.23 1droA10 GLU 19 HG3 0.88 -0.06 -0.21 -0.04 2.34 2.91 1droA10 TRP 20 H 0.20 -0.14 0.13 -0.55 7.97 7.61 1droA10 TRP 20 HA -0.12 0.20 0.65 -0.75 4.62 4.60 1droA10 TRP 20 HB2 -0.14 -0.10 0.17 -0.04 3.23 3.12 1droA10 TRP 20 HB3 -0.08 0.00 0.16 -0.04 3.23 3.27 1droA10 TRP 20 HD1 -0.04 -0.01 -0.04 -0.04 7.22 7.10 1droA10 TRP 20 HE1 0.01 -0.03 -0.04 -0.04 10.20 10.09 1droA10 TRP 20 HE3 -0.30 0.22 -0.34 -0.04 7.59 7.12 1droA10 TRP 20 HZ2 0.10 -0.10 -0.11 -0.04 7.44 7.30 1droA10 TRP 20 HZ3 -0.43 -0.16 -0.16 -0.04 7.13 6.35 1droA10 TRP 20 HH2 -0.07 -0.03 -0.40 -0.04 7.19 6.65 1droA10 ASP 21 H -0.02 0.59 0.19 -0.55 8.40 8.61 1droA10 ASP 21 HA -0.01 0.00 0.22 -0.75 4.63 4.09 1droA10 ASP 21 HB2 0.06 0.18 -0.04 -0.04 2.71 2.88 1droA10 ASP 21 HB3 0.08 -0.05 -0.20 -0.04 2.70 2.48 1droA10 SER 22 H -0.01 0.09 0.05 -0.55 8.46 8.04 1droA10 SER 22 HA -0.01 -0.05 0.40 -0.75 4.49 4.07 1droA10 SER 22 HB2 0.03 0.16 -0.45 -0.04 3.95 3.65 1droA10 SER 22 HB3 0.00 0.04 -0.00 -0.04 3.93 3.92 1droA10 THR 23 H -0.02 0.10 0.12 -0.55 8.28 7.93 1droA10 THR 23 HA -0.03 -0.01 0.32 -0.75 4.39 3.92 1droA10 THR 23 HB -0.04 0.12 0.22 -0.04 4.32 4.57 1droA10 THR 23 HG23 -0.02 -0.01 0.04 -0.04 1.22 1.18 1droA10 THR 24 H -0.05 0.11 -0.18 -0.55 8.28 7.61 1droA10 THR 24 HA -0.07 -0.01 0.43 -0.75 4.39 3.98 1droA10 THR 24 HB -0.13 -0.06 -0.13 -0.04 4.32 3.96 1droA10 THR 24 HG23 -0.24 0.03 0.06 -0.04 1.22 1.03 1droA10 LYS 25 H -0.04 0.12 0.02 -0.55 8.42 7.97 1droA10 LYS 25 HA -0.02 0.24 0.64 -0.75 4.32 4.42 1droA10 LYS 25 HB2 -0.01 0.02 0.03 -0.04 1.87 1.86 1droA10 LYS 25 HB3 -0.01 0.07 0.12 -0.04 1.79 1.93 1droA10 LYS 25 HG2 -0.02 -0.21 -0.82 -0.04 1.46 0.36 1droA10 LYS 25 HG3 -0.01 0.02 -0.13 -0.04 1.46 1.29 1droA10 LYS 25 HD2 -0.01 0.07 -0.02 -0.04 1.69 1.69 1droA10 LYS 25 HD3 -0.01 -0.05 -0.09 -0.04 1.68 1.49 1droA10 LYS 25 HE2 -0.01 -0.00 -0.03 -0.04 2.99 2.91 1droA10 LYS 25 HE3 -0.00 0.03 -0.01 -0.04 2.99 2.96 1droA10 LYS 26 H -0.04 0.05 -0.08 -0.55 8.42 7.80 1droA10 LYS 26 HA -0.01 -0.02 0.22 -0.75 4.32 3.76 1droA10 LYS 26 HB2 0.00 0.19 -0.20 -0.04 1.87 1.82 1droA10 LYS 26 HB3 0.01 0.03 0.11 -0.04 1.79 1.90 1droA10 LYS 26 HG2 0.00 -0.07 -0.17 -0.04 1.46 1.18 1droA10 LYS 26 HG3 0.02 0.05 -0.12 -0.04 1.46 1.37 1droA10 LYS 26 HD2 0.03 -0.04 -0.04 -0.04 1.69 1.59 1droA10 LYS 26 HD3 0.05 0.01 -0.06 -0.04 1.68 1.64 1droA10 LYS 26 HE2 0.04 0.02 -0.04 -0.04 2.99 2.97 1droA10 LYS 26 HE3 0.03 0.03 -0.03 -0.04 2.99 2.97 1droA10 ALA 27 H -0.02 -0.06 -0.13 -0.55 8.40 7.65 1droA10 ALA 27 HA -0.00 0.28 0.84 -0.75 4.34 4.71 1droA10 ALA 27 HB3 -0.01 -0.02 0.01 -0.04 1.41 1.36 1droA10 SER 28 H -0.01 0.07 0.07 -0.55 8.46 8.05 1droA10 SER 28 HA 0.01 0.22 0.89 -0.75 4.49 4.85 1droA10 SER 28 HB2 0.00 -0.02 0.07 -0.04 3.95 3.96 1droA10 SER 28 HB3 0.01 0.08 -0.03 -0.04 3.93 3.95 1droA10 ASN 29 H 0.02 0.24 -0.02 -0.55 8.53 8.22 1droA10 ASN 29 HA 0.04 -0.05 0.41 -0.75 4.76 4.39 1droA10 ASN 29 HB2 0.06 0.03 0.00 -0.04 2.88 2.93 1droA10 ASN 29 HB3 0.05 0.02 0.05 -0.04 2.79 2.86 1droA10 ASN 29 HD21 0.03 0.02 0.02 -0.04 7.03 7.07 1droA10 ASN 29 HD22 0.02 0.02 0.03 -0.04 7.74 7.77 1droA10 ARG 30 H 0.02 0.17 0.39 -0.55 8.46 8.48 1droA10 ARG 30 HA 0.04 0.16 0.79 -0.75 4.34 4.57 1droA10 ARG 30 HB2 -0.01 -0.04 0.19 -0.04 1.90 2.00 1droA10 ARG 30 HB3 0.03 0.10 -0.04 -0.04 1.80 1.85 1droA10 ARG 30 HG2 0.02 0.01 0.00 -0.04 1.67 1.66 1droA10 ARG 30 HG3 0.01 0.02 -0.01 -0.04 1.67 1.64 1droA10 ARG 30 HD2 0.03 0.00 0.01 -0.04 3.22 3.22 1droA10 ARG 30 HD3 0.02 -0.04 0.01 -0.04 3.22 3.17 1droA10 SER 31 H 0.09 -0.06 0.11 -0.55 8.46 8.06 1droA10 SER 31 HA 0.51 -0.03 0.26 -0.75 4.49 4.47 1droA10 SER 31 HB2 0.18 0.27 0.18 -0.04 3.95 4.53 1droA10 SER 31 HB3 0.29 -0.09 0.10 -0.04 3.93 4.18 1droA10 TRP 32 H 0.64 0.06 0.13 -0.55 7.97 8.25 1droA10 TRP 32 HA 0.41 0.00 0.37 -0.75 4.62 4.65 1droA10 TRP 32 HB2 0.05 0.02 -0.03 -0.04 3.23 3.23 1droA10 TRP 32 HB3 0.05 0.08 -0.21 -0.04 3.23 3.11 1droA10 TRP 32 HD1 0.18 -0.13 0.02 -0.04 7.22 7.25 1droA10 TRP 32 HE1 -0.22 0.02 -0.04 -0.04 10.20 9.92 1droA10 TRP 32 HE3 -0.04 0.12 -0.30 -0.04 7.59 7.32 1droA10 TRP 32 HZ2 -0.14 -0.02 -0.06 -0.04 7.44 7.18 1droA10 TRP 32 HZ3 -0.07 0.02 -0.17 -0.04 7.13 6.87 1droA10 TRP 32 HH2 -0.07 -0.01 -0.06 -0.04 7.19 7.02 1droA10 ASP 33 H 0.28 0.33 0.34 -0.55 8.40 8.80 1droA10 ASP 33 HA 0.12 0.21 0.94 -0.75 4.63 5.14 1droA10 ASP 33 HB2 0.11 -0.05 -0.02 -0.04 2.71 2.70 1droA10 ASP 33 HB3 0.07 -0.01 0.08 -0.04 2.70 2.80 1droA10 LYS 34 H 0.02 0.16 0.20 -0.55 8.42 8.24 1droA10 LYS 34 HA -0.01 0.32 1.22 -0.75 4.32 5.10 1droA10 LYS 34 HB2 -0.03 -0.04 0.20 -0.04 1.87 1.96 1droA10 LYS 34 HB3 -0.13 0.05 0.04 -0.04 1.79 1.71 1droA10 LYS 34 HG2 -0.01 0.02 -0.17 -0.04 1.46 1.26 1droA10 LYS 34 HG3 -0.01 -0.01 0.04 -0.04 1.46 1.45 1droA10 LYS 34 HD2 -0.11 0.01 -0.05 -0.04 1.69 1.49 1droA10 LYS 34 HD3 -0.05 0.01 -0.02 -0.04 1.68 1.58 1droA10 LYS 34 HE2 -0.09 -0.00 0.02 -0.04 2.99 2.87 1droA10 LYS 34 HE3 -0.11 -0.01 -0.00 -0.04 2.99 2.83 1droA10 VAL 35 H -0.01 0.42 0.38 -0.55 8.24 8.48 1droA10 VAL 35 HA -0.06 0.24 1.08 -0.75 4.13 4.63 1droA10 VAL 35 HB -0.18 0.02 -0.17 -0.04 2.12 1.75 1droA10 VAL 35 HG13 -0.43 -0.03 -0.15 -0.04 0.97 0.32 1droA10 VAL 35 HG23 -0.08 0.01 -0.09 -0.04 0.95 0.75 1droA10 TYR 36 H -0.16 0.27 0.29 -0.55 8.29 8.14 1droA10 TYR 36 HA -0.23 0.14 1.01 -0.75 4.56 4.72 1droA10 TYR 36 HB2 -0.53 0.03 0.06 -0.04 3.06 2.58 1droA10 TYR 36 HB3 -0.82 0.09 0.18 -0.04 2.98 2.40 1droA10 TYR 36 HD2 -0.42 0.05 -0.14 -0.04 7.15 6.60 1droA10 TYR 36 HE2 -0.02 -0.00 -0.09 -0.04 6.85 6.70 1droA10 MET 37 H -0.04 0.41 0.18 -0.55 8.47 8.48 1droA10 MET 37 HA -0.03 0.16 0.82 -0.75 4.52 4.72 1droA10 MET 37 HB2 0.18 0.01 0.05 -0.04 2.15 2.35 1droA10 MET 37 HB3 0.39 -0.05 0.11 -0.04 2.03 2.43 1droA10 MET 37 HG2 -0.07 -0.08 -0.24 -0.04 2.63 2.20 1droA10 MET 37 HG3 -0.04 0.10 -0.03 -0.04 2.56 2.54 1droA10 MET 37 HE3 -0.98 -0.00 -0.08 -0.04 2.10 0.99 1droA10 ALA 38 H 0.30 0.15 0.18 -0.55 8.40 8.48 1droA10 ALA 38 HA 0.27 0.16 0.65 -0.75 4.34 4.66 1droA10 ALA 38 HB3 0.37 0.04 -0.06 -0.04 1.41 1.72 1droA10 ALA 39 H 0.34 0.56 0.28 -0.55 8.40 9.03 1droA10 ALA 39 HA 0.07 0.28 0.90 -0.75 4.34 4.83 1droA10 ALA 39 HB3 -0.03 -0.12 -0.01 -0.04 1.41 1.20 1droA10 LYS 40 H 0.02 0.09 0.04 -0.55 8.42 8.01 1droA10 LYS 40 HA 0.16 0.11 0.19 -0.75 4.32 4.03 1droA10 LYS 40 HB2 0.18 0.07 0.06 -0.04 1.87 2.14 1droA10 LYS 40 HB3 0.32 0.19 0.36 -0.04 1.79 2.62 1droA10 LYS 40 HG2 0.08 -0.16 -0.05 -0.04 1.46 1.28 1droA10 LYS 40 HG3 0.06 0.10 -0.06 -0.04 1.46 1.52 1droA10 LYS 40 HD2 0.04 -0.02 -0.22 -0.04 1.69 1.46 1droA10 LYS 40 HD3 0.03 -0.11 -0.06 -0.04 1.68 1.50 1droA10 LYS 40 HE2 -0.01 0.07 -0.15 -0.04 2.99 2.87 1droA10 LYS 40 HE3 -0.12 -0.12 -0.07 -0.04 2.99 2.64 1droA10 ALA 41 H 0.06 0.08 0.08 -0.55 8.40 8.07 1droA10 ALA 41 HA 0.07 0.11 0.74 -0.75 4.34 4.51 1droA10 ALA 41 HB3 0.07 -0.01 0.00 -0.04 1.41 1.43 1droA10 GLY 42 H 0.03 -0.18 0.01 -0.55 8.43 7.75 1droA10 GLY 42 HA2 0.03 0.22 -0.08 -0.51 4.01 3.67 1droA10 GLY 42 HA3 0.03 0.13 0.22 -0.51 4.01 3.88 1droA10 ARG 43 H 0.02 0.07 0.16 -0.55 8.46 8.16 1droA10 ARG 43 HA 0.04 -0.07 0.22 -0.75 4.34 3.78 1droA10 ARG 43 HB2 0.01 -0.07 0.04 -0.04 1.90 1.84 1droA10 ARG 43 HB3 0.01 0.23 0.18 -0.04 1.80 2.18 1droA10 ARG 43 HG2 0.03 0.16 0.21 -0.04 1.67 2.03 1droA10 ARG 43 HG3 0.02 -0.10 -0.44 -0.04 1.67 1.11 1droA10 ARG 43 HD2 0.00 0.02 0.01 -0.04 3.22 3.22 1droA10 ARG 43 HD3 0.01 -0.00 0.04 -0.04 3.22 3.23 1droA10 ILE 44 H 0.01 0.17 0.23 -0.55 8.25 8.11 1droA10 ILE 44 HA -0.11 0.15 1.01 -0.75 4.18 4.48 1droA10 ILE 44 HB -0.04 -0.13 0.09 -0.04 1.89 1.77 1droA10 ILE 44 HG12 -0.74 0.04 -0.11 -0.04 1.49 0.65 1droA10 ILE 44 HG13 -0.49 0.07 -0.08 -0.04 1.21 0.67 1droA10 ILE 44 HG23 -1.34 0.06 -0.21 -0.04 0.93 -0.61 1droA10 ILE 44 HD13 -0.17 0.01 -0.28 -0.04 0.88 0.40 1droA10 SER 45 H -0.10 0.11 -0.02 -0.55 8.46 7.90 1droA10 SER 45 HA -0.10 0.22 0.66 -0.75 4.49 4.50 1droA10 SER 45 HB2 0.02 0.04 0.13 -0.04 3.95 4.10 1droA10 SER 45 HB3 0.08 0.14 0.07 -0.04 3.93 4.18 1droA10 PHE 46 H 0.08 0.59 0.24 -0.55 8.34 8.69 1droA10 PHE 46 HA 0.15 -0.04 0.81 -0.75 4.62 4.79 1droA10 PHE 46 HB2 0.08 0.20 -0.02 -0.04 3.15 3.37 1droA10 PHE 46 HB3 0.17 0.12 0.04 -0.04 3.06 3.34 1droA10 PHE 46 HD2 0.03 0.04 -0.23 -0.04 7.28 7.08 1droA10 PHE 46 HE2 0.24 -0.04 -0.12 -0.04 7.38 7.42 1droA10 PHE 46 HZ 0.21 -0.07 -0.09 -0.04 7.32 7.33 1droA10 TYR 47 H 0.11 0.25 0.07 -0.55 8.29 8.17 1droA10 TYR 47 HA 0.32 -0.12 0.42 -0.75 4.56 4.43 1droA10 TYR 47 HB2 -0.24 0.12 0.15 -0.04 3.06 3.05 1droA10 TYR 47 HB3 0.14 0.09 0.20 -0.04 2.98 3.37 1droA10 TYR 47 HD2 -0.23 -0.12 -0.42 -0.04 7.15 6.34 1droA10 TYR 47 HE2 -0.67 -0.06 -0.18 -0.04 6.85 5.90 1droA10 LYS 48 H 0.13 0.08 0.16 -0.55 8.42 8.24 1droA10 LYS 48 HA -0.36 -0.02 0.54 -0.75 4.32 3.73 1droA10 LYS 48 HB2 -0.69 -0.12 0.22 -0.04 1.87 1.24 1droA10 LYS 48 HB3 -0.28 0.04 0.07 -0.04 1.79 1.58 1droA10 LYS 48 HG2 -0.51 0.22 0.16 -0.04 1.46 1.28 1droA10 LYS 48 HG3 -1.99 -0.02 0.05 -0.04 1.46 -0.54 1droA10 LYS 48 HD2 -0.42 -0.09 0.05 -0.04 1.69 1.19 1droA10 LYS 48 HD3 -0.24 0.05 0.06 -0.04 1.68 1.52 1droA10 LYS 48 HE2 -0.22 -0.03 -0.00 -0.04 2.99 2.70 1droA10 LYS 48 HE3 -0.01 0.02 0.02 -0.04 2.99 2.98 1droA10 ASP 49 H 0.01 -0.05 -0.07 -0.55 8.40 7.74 1droA10 ASP 49 HA -0.05 0.27 0.38 -0.75 4.63 4.48 1droA10 ASP 49 HB2 -0.01 -0.16 0.10 -0.04 2.71 2.60 1droA10 ASP 49 HB3 -0.03 -0.01 0.23 -0.04 2.70 2.85 1droA10 GLN 50 H -0.04 0.23 0.13 -0.55 8.47 8.24 1droA10 GLN 50 HA -0.18 0.20 0.61 -0.75 4.36 4.23 1droA10 GLN 50 HB2 -0.01 0.02 -0.03 -0.04 2.15 2.09 1droA10 GLN 50 HB3 -0.03 0.10 0.04 -0.04 2.02 2.08 1droA10 GLN 50 HG2 -0.05 -0.08 0.09 -0.04 2.40 2.32 1droA10 GLN 50 HG3 -0.03 0.05 0.02 -0.04 2.39 2.39 1droA10 GLN 50 HE21 -0.27 -0.16 -0.22 -0.04 6.97 6.28 1droA10 GLN 50 HE22 -0.44 0.07 -0.08 -0.04 7.69 7.20 1droA10 LYS 51 H 0.02 -0.00 -0.32 -0.55 8.42 7.57 1droA10 LYS 51 HA 0.05 0.12 0.24 -0.75 4.32 3.98 1droA10 LYS 51 HB2 0.08 0.10 -0.05 -0.04 1.87 1.97 1droA10 LYS 51 HB3 0.05 0.08 0.07 -0.04 1.79 1.94 1droA10 LYS 51 HG2 0.05 0.09 0.01 -0.04 1.46 1.57 1droA10 LYS 51 HG3 0.09 -0.08 -0.11 -0.04 1.46 1.32 1droA10 LYS 51 HD2 0.23 -0.13 0.14 -0.04 1.69 1.88 1droA10 LYS 51 HD3 0.21 0.04 0.03 -0.04 1.68 1.92 1droA10 LYS 51 HE2 0.10 0.08 0.02 -0.04 2.99 3.15 1droA10 LYS 51 HE3 0.19 0.01 0.06 -0.04 2.99 3.22 1droA10 GLY 52 H 0.15 -0.05 -0.15 -0.55 8.43 7.83 1droA10 GLY 52 HA2 0.10 0.10 0.40 -0.51 4.01 4.10 1droA10 GLY 52 HA3 0.17 -0.25 0.23 -0.51 4.01 3.65 1droA10 TYR 53 H 0.36 -0.12 -0.10 -0.55 8.29 7.87 1droA10 TYR 53 HA -0.06 0.15 0.24 -0.75 4.56 4.14 1droA10 TYR 53 HB2 -0.08 -0.04 0.08 -0.04 3.06 2.98 1droA10 TYR 53 HB3 -0.11 -0.01 -0.10 -0.04 2.98 2.72 1droA10 TYR 53 HD2 -0.15 -0.11 0.01 -0.04 7.15 6.86 1droA10 TYR 53 HE2 -0.31 0.05 -0.04 -0.04 6.85 6.51 1droA10 LYS 54 H 0.11 0.19 -0.91 -0.55 8.42 7.26 1droA10 LYS 54 HA 0.04 -0.04 0.31 -0.75 4.32 3.87 1droA10 LYS 54 HB2 0.05 -0.04 -0.06 -0.04 1.87 1.78 1droA10 LYS 54 HB3 0.04 0.05 0.11 -0.04 1.79 1.95 1droA10 LYS 54 HG2 0.02 0.02 -0.04 -0.04 1.46 1.42 1droA10 LYS 54 HG3 0.02 -0.07 -0.05 -0.04 1.46 1.32 1droA10 LYS 54 HD2 0.02 -0.05 -0.04 -0.04 1.69 1.57 1droA10 LYS 54 HD3 0.03 -0.07 -0.04 -0.04 1.68 1.55 1droA10 LYS 54 HE2 0.02 0.08 -0.14 -0.04 2.99 2.91 1droA10 LYS 54 HE3 0.02 -0.04 -0.04 -0.04 2.99 2.89 1droA10 SER 55 H 0.04 0.34 0.05 -0.55 8.46 8.35 1droA10 SER 55 HA 0.01 0.00 0.62 -0.75 4.49 4.37 1droA10 SER 55 HB2 0.01 -0.00 0.18 -0.04 3.95 4.10 1droA10 SER 55 HB3 0.01 -0.08 0.09 -0.04 3.93 3.91 1droA10 ASN 56 H 0.01 0.51 0.16 -0.55 8.53 8.66 1droA10 ASN 56 HA -0.04 0.22 0.81 -0.75 4.76 5.00 1droA10 ASN 56 HB2 -0.02 0.03 0.08 -0.04 2.88 2.93 1droA10 ASN 56 HB3 -0.05 -0.25 0.01 -0.04 2.79 2.46 1droA10 ASN 56 HD21 -0.01 -0.08 -0.32 -0.04 7.03 6.58 1droA10 ASN 56 HD22 -0.01 -0.02 -0.08 -0.04 7.74 7.59 1droA10 PRO 57 HA -0.37 0.13 0.43 -0.51 4.44 4.13 1droA10 PRO 57 HB2 -0.21 0.01 -0.05 -0.04 2.28 1.99 1droA10 PRO 57 HB3 -0.17 0.08 0.08 -0.04 2.02 1.97 1droA10 PRO 57 HG2 -0.11 -0.10 0.08 -0.04 2.03 1.86 1droA10 PRO 57 HG3 -0.09 0.06 0.05 -0.04 2.03 2.01 1droA10 PRO 57 HD2 -0.07 0.04 0.23 -0.04 3.68 3.85 1droA10 PRO 57 HD3 -0.08 0.26 0.13 -0.04 3.65 3.93 1droA10 GLU 58 H -0.12 0.10 -0.15 -0.55 8.60 7.90 1droA10 GLU 58 HA -0.14 0.20 0.71 -0.75 4.29 4.31 1droA10 GLU 58 HB2 -0.08 0.02 0.06 -0.04 2.09 2.05 1droA10 GLU 58 HB3 -0.08 -0.01 0.02 -0.04 1.99 1.88 1droA10 GLU 58 HG2 -0.05 -0.01 -0.22 -0.04 2.34 2.02 1droA10 GLU 58 HG3 -0.05 -0.01 -0.19 -0.04 2.34 2.06 1droA10 LEU 59 H -0.07 0.03 -0.47 -0.55 8.37 7.31 1droA10 LEU 59 HA -0.02 0.15 0.85 -0.75 4.35 4.58 1droA10 LEU 59 HB2 -0.01 -0.02 0.11 -0.04 1.64 1.67 1droA10 LEU 59 HB3 -0.01 0.04 0.01 -0.04 1.64 1.65 1droA10 LEU 59 HG -0.03 -0.04 -0.11 -0.04 1.64 1.41 1droA10 LEU 59 HD13 -0.02 -0.00 -0.04 -0.04 0.93 0.83 1droA10 LEU 59 HD23 -0.04 -0.02 -0.42 -0.04 0.89 0.37 1droA10 THR 60 H 0.06 0.23 -0.15 -0.55 8.28 7.87 1droA10 THR 60 HA 0.24 -0.15 0.60 -0.75 4.39 4.32 1droA10 THR 60 HB 0.49 -0.17 0.29 -0.04 4.32 4.89 1droA10 THR 60 HG23 0.28 0.16 0.07 -0.04 1.22 1.68 1droA10 PHE 61 H 0.38 -0.01 0.18 -0.55 8.34 8.35 1droA10 PHE 61 HA 0.05 0.13 0.53 -0.75 4.62 4.58 1droA10 PHE 61 HB2 0.04 0.10 0.15 -0.04 3.15 3.41 1droA10 PHE 61 HB3 0.07 -0.24 0.25 -0.04 3.06 3.09 1droA10 PHE 61 HD2 0.04 0.02 -0.08 -0.04 7.28 7.22 1droA10 PHE 61 HE2 -0.10 0.17 -0.03 -0.04 7.38 7.38 1droA10 PHE 61 HZ -0.10 0.10 -0.02 -0.04 7.32 7.26 1droA10 ARG 62 H -0.04 0.13 0.13 -0.55 8.46 8.12 1droA10 ARG 62 HA -0.18 0.13 0.15 -0.75 4.34 3.69 1droA10 ARG 62 HB2 -0.16 -0.02 0.06 -0.04 1.90 1.74 1droA10 ARG 62 HB3 -0.14 0.04 0.10 -0.04 1.80 1.76 1droA10 ARG 62 HG2 -0.04 0.06 0.07 -0.04 1.67 1.72 1droA10 ARG 62 HG3 -0.00 -0.04 0.10 -0.04 1.67 1.68 1droA10 ARG 62 HD2 -0.00 0.01 0.03 -0.04 3.22 3.21 1droA10 ARG 62 HD3 -0.03 0.00 0.03 -0.04 3.22 3.18 1droA10 GLY 63 H -2.73 -0.10 -0.83 -0.55 8.43 4.23 1droA10 GLY 63 HA2 -0.39 0.20 0.82 -0.51 4.01 4.13 1droA10 GLY 63 HA3 -1.03 -0.04 0.28 -0.51 4.01 2.72 1droA10 GLU 64 H -0.23 0.26 -0.67 -0.55 8.60 7.40 1droA10 GLU 64 HA 0.16 0.07 0.30 -0.75 4.29 4.06 1droA10 GLU 64 HB2 0.02 -0.06 -0.04 -0.04 2.09 1.97 1droA10 GLU 64 HB3 0.01 0.04 -0.27 -0.04 1.99 1.72 1droA10 GLU 64 HG2 -0.13 0.04 -0.08 -0.04 2.34 2.12 1droA10 GLU 64 HG3 -0.06 0.00 0.02 -0.04 2.34 2.26 1droA10 PRO 65 HA -0.12 0.04 0.29 -0.51 4.44 4.13 1droA10 PRO 65 HB2 -0.20 -0.03 -0.18 -0.04 2.28 1.82 1droA10 PRO 65 HB3 -0.27 0.02 0.05 -0.04 2.02 1.77 1droA10 PRO 65 HG2 0.00 0.04 -0.04 -0.04 2.03 1.98 1droA10 PRO 65 HG3 -0.07 0.05 0.05 -0.04 2.03 2.02 1droA10 PRO 65 HD2 -0.04 -0.02 -0.14 -0.04 3.68 3.44 1droA10 PRO 65 HD3 -0.06 0.14 0.11 -0.04 3.65 3.80 1droA10 SER 66 H -0.25 0.17 0.17 -0.55 8.46 8.01 1droA10 SER 66 HA -0.33 0.10 0.73 -0.75 4.49 4.23 1droA10 SER 66 HB2 -0.11 -0.08 0.10 -0.04 3.95 3.82 1droA10 SER 66 HB3 -0.10 0.19 0.23 -0.04 3.93 4.21 1droA10 TYR 67 H -0.10 0.12 0.29 -0.55 8.29 8.04 1droA10 TYR 67 HA -0.00 0.28 0.88 -0.75 4.56 4.96 1droA10 TYR 67 HB2 -0.03 -0.12 0.03 -0.04 3.06 2.90 1droA10 TYR 67 HB3 0.07 -0.03 0.03 -0.04 2.98 3.01 1droA10 TYR 67 HD2 0.02 -0.00 -0.07 -0.04 7.15 7.06 1droA10 TYR 67 HE2 0.37 0.01 -0.10 -0.04 6.85 7.08 1droA10 ASP 68 H 0.21 0.18 0.05 -0.55 8.40 8.28 1droA10 ASP 68 HA 0.06 0.30 0.88 -0.75 4.63 5.12 1droA10 ASP 68 HB2 0.05 0.04 0.04 -0.04 2.71 2.80 1droA10 ASP 68 HB3 0.06 -0.04 0.23 -0.04 2.70 2.91 1droA10 LEU 69 H 0.08 0.04 -0.62 -0.55 8.37 7.32 1droA10 LEU 69 HA 0.05 0.13 0.45 -0.75 4.35 4.23 1droA10 LEU 69 HB2 0.08 -0.04 -0.02 -0.04 1.64 1.62 1droA10 LEU 69 HB3 0.10 0.01 0.02 -0.04 1.64 1.74 1droA10 LEU 69 HG 0.15 -0.16 -0.17 -0.04 1.64 1.42 1droA10 LEU 69 HD13 0.04 0.01 -0.16 -0.04 0.93 0.77 1droA10 LEU 69 HD23 -0.20 0.03 -0.09 -0.04 0.89 0.59 1droA10 GLN 70 H 0.04 0.46 -0.08 -0.55 8.47 8.34 1droA10 GLN 70 HA 0.03 0.47 0.80 -0.75 4.36 4.90 1droA10 GLN 70 HB2 0.02 0.03 0.22 -0.04 2.15 2.38 1droA10 GLN 70 HB3 0.02 0.11 0.15 -0.04 2.02 2.26 1droA10 GLN 70 HG2 0.03 -0.01 -0.05 -0.04 2.40 2.33 1droA10 GLN 70 HG3 0.02 -0.01 0.04 -0.04 2.39 2.40 1droA10 GLN 70 HE21 0.02 0.03 0.05 -0.04 6.97 7.02 1droA10 GLN 70 HE22 0.01 -0.03 0.03 -0.04 7.69 7.66 1droA10 ASN 71 H 0.04 -0.14 -0.67 -0.55 8.53 7.21 1droA10 ASN 71 HA 0.02 0.25 0.80 -0.75 4.76 5.07 1droA10 ASN 71 HB2 0.02 -0.10 0.07 -0.04 2.88 2.82 1droA10 ASN 71 HB3 0.01 -0.06 -0.06 -0.04 2.79 2.64 1droA10 ASN 71 HD21 0.02 -0.05 -0.40 -0.04 7.03 6.56 1droA10 ASN 71 HD22 0.02 0.01 -0.04 -0.04 7.74 7.69 1droA10 ALA 72 H 0.04 -0.08 -0.03 -0.55 8.40 7.79 1droA10 ALA 72 HA 0.01 0.08 0.44 -0.75 4.34 4.11 1droA10 ALA 72 HB3 0.07 -0.03 -0.13 -0.04 1.41 1.28 1droA10 ALA 73 H 0.01 0.54 0.31 -0.55 8.40 8.71 1droA10 ALA 73 HA 0.02 0.13 0.86 -0.75 4.34 4.60 1droA10 ALA 73 HB3 0.01 0.01 0.16 -0.04 1.41 1.54 1droA10 ILE 74 H 0.02 0.22 0.24 -0.55 8.25 8.17 1droA10 ILE 74 HA 0.04 0.19 1.06 -0.75 4.18 4.71 1droA10 ILE 74 HB 0.03 -0.03 0.01 -0.04 1.89 1.86 1droA10 ILE 74 HG12 0.06 -0.00 -0.22 -0.04 1.49 1.28 1droA10 ILE 74 HG13 0.05 0.11 -0.59 -0.04 1.21 0.74 1droA10 ILE 74 HG23 0.04 -0.01 -0.10 -0.04 0.93 0.81 1droA10 ILE 74 HD13 0.03 0.02 -0.09 -0.04 0.88 0.80 1droA10 GLU 75 H 0.03 0.52 0.39 -0.55 8.60 9.00 1droA10 GLU 75 HA 0.02 0.08 0.50 -0.75 4.29 4.14 1droA10 GLU 75 HB2 0.01 0.10 -0.35 -0.04 2.09 1.81 1droA10 GLU 75 HB3 0.01 -0.04 -0.13 -0.04 1.99 1.79 1droA10 GLU 75 HG2 0.02 0.19 -0.04 -0.04 2.34 2.47 1droA10 GLU 75 HG3 0.01 -0.03 0.15 -0.04 2.34 2.44 1droA10 ILE 76 H 0.02 0.23 0.11 -0.55 8.25 8.06 1droA10 ILE 76 HA 0.03 0.13 1.06 -0.75 4.18 4.65 1droA10 ILE 76 HB -0.00 -0.02 0.20 -0.04 1.89 2.03 1droA10 ILE 76 HG12 0.02 0.02 -0.13 -0.04 1.49 1.36 1droA10 ILE 76 HG13 0.01 -0.10 -0.09 -0.04 1.21 0.99 1droA10 ILE 76 HG23 -0.03 -0.00 0.03 -0.04 0.93 0.89 1droA10 ILE 76 HD13 -0.00 0.00 -0.01 -0.04 0.88 0.83 1droA10 ALA 77 H 0.05 0.12 -0.14 -0.55 8.40 7.88 1droA10 ALA 77 HA 0.11 -0.01 0.18 -0.75 4.34 3.87 1droA10 ALA 77 HB3 0.15 0.02 -0.09 -0.04 1.41 1.45 1droA10 SER 78 H 0.20 -0.03 0.04 -0.55 8.46 8.12 1droA10 SER 78 HA 0.07 0.14 0.44 -0.75 4.49 4.39 1droA10 SER 78 HB2 0.02 0.24 0.10 -0.04 3.95 4.27 1droA10 SER 78 HB3 0.01 -0.12 -0.32 -0.04 3.93 3.47 1droA10 ASP 79 H 0.04 0.09 -0.01 -0.55 8.40 7.98 1droA10 ASP 79 HA -0.20 0.22 0.74 -0.75 4.63 4.64 1droA10 ASP 79 HB2 -0.06 0.09 -0.04 -0.04 2.71 2.66 1droA10 ASP 79 HB3 -0.03 -0.03 0.09 -0.04 2.70 2.69 1droA10 TYR 80 H -0.50 0.19 -0.09 -0.55 8.29 7.34 1droA10 TYR 80 HA -0.06 0.18 0.47 -0.75 4.56 4.39 1droA10 TYR 80 HB2 -0.08 -0.41 -0.07 -0.04 3.06 2.46 1droA10 TYR 80 HB3 -0.03 0.09 -0.23 -0.04 2.98 2.77 1droA10 TYR 80 HD2 -0.04 -0.18 -0.17 -0.04 7.15 6.72 1droA10 TYR 80 HE2 -0.04 0.08 -0.03 -0.04 6.85 6.82 1droA10 THR 81 H 0.00 0.17 -0.01 -0.55 8.28 7.89 1droA10 THR 81 HA 0.05 0.12 0.52 -0.75 4.39 4.33 1droA10 THR 81 HB -0.06 0.13 -0.01 -0.04 4.32 4.34 1droA10 THR 81 HG23 -0.10 0.02 0.03 -0.04 1.22 1.13 1droA10 LYS 82 H 0.18 0.18 0.03 -0.55 8.42 8.25 1droA10 LYS 82 HA 0.09 0.04 0.31 -0.75 4.32 4.01 1droA10 LYS 82 HB2 -0.07 0.15 0.38 -0.04 1.87 2.29 1droA10 LYS 82 HB3 -0.02 0.01 0.19 -0.04 1.79 1.93 1droA10 LYS 82 HG2 0.02 -0.18 -0.46 -0.04 1.46 0.80 1droA10 LYS 82 HG3 -0.03 0.17 -0.28 -0.04 1.46 1.27 1droA10 LYS 82 HD2 -0.01 0.01 -0.06 -0.04 1.69 1.60 1droA10 LYS 82 HD3 -0.03 0.04 -0.01 -0.04 1.68 1.64 1droA10 LYS 82 HE2 0.04 -0.08 0.02 -0.04 2.99 2.93 1droA10 LYS 82 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 1droA10 LYS 83 H 0.08 -0.08 -0.11 -0.55 8.42 7.75 1droA10 LYS 83 HA -0.11 0.33 0.73 -0.75 4.32 4.51 1droA10 LYS 83 HB2 -0.03 -0.21 0.00 -0.04 1.87 1.59 1droA10 LYS 83 HB3 -0.22 0.04 0.06 -0.04 1.79 1.64 1droA10 LYS 83 HG2 -0.50 0.21 -0.30 -0.04 1.46 0.83 1droA10 LYS 83 HG3 -0.39 -0.03 -0.18 -0.04 1.46 0.82 1droA10 LYS 83 HD2 -1.48 -0.03 -0.05 -0.04 1.69 0.09 1droA10 LYS 83 HD3 -2.69 0.01 -0.05 -0.04 1.68 -1.09 1droA10 LYS 83 HE2 -0.76 0.08 -0.06 -0.04 2.99 2.21 1droA10 LYS 83 HE3 -1.89 -0.04 -0.03 -0.04 2.99 0.99 1droA10 LYS 84 H -0.22 -0.05 -0.02 -0.55 8.42 7.57 1droA10 LYS 84 HA -0.53 0.15 0.58 -0.75 4.32 3.77 1droA10 LYS 84 HB2 -1.42 -0.13 0.08 -0.04 1.87 0.37 1droA10 LYS 84 HB3 -0.87 0.09 -0.01 -0.04 1.79 0.96 1droA10 LYS 84 HG2 -3.43 -0.03 0.02 -0.04 1.46 -2.02 1droA10 LYS 84 HG3 -0.79 0.05 0.04 -0.04 1.46 0.72 1droA10 LYS 84 HD2 -0.46 0.00 0.13 -0.04 1.69 1.33 1droA10 LYS 84 HD3 -0.33 0.05 0.00 -0.04 1.68 1.36 1droA10 LYS 84 HE2 -0.14 0.02 0.02 -0.04 2.99 2.86 1droA10 LYS 84 HE3 -0.29 -0.02 0.05 -0.04 2.99 2.69 1droA10 HIS 85 H -0.05 -0.02 -1.02 -0.55 8.41 6.77 1droA10 HIS 85 HA -0.07 0.22 0.71 -0.75 4.63 4.73 1droA10 HIS 85 HB2 -0.07 0.05 0.00 -0.04 3.26 3.20 1droA10 HIS 85 HB3 -0.04 0.04 0.11 -0.04 3.20 3.26 1droA10 HIS 85 HD2 -0.05 0.02 -0.04 -0.04 6.97 6.85 1droA10 HIS 85 HE1 -0.08 -0.03 -0.09 -0.04 7.75 7.51 1droA10 VAL 86 H -0.05 0.14 -0.37 -0.55 8.24 7.42 1droA10 VAL 86 HA 0.07 0.38 1.07 -0.75 4.13 4.89 1droA10 VAL 86 HB 0.13 0.01 -0.03 -0.04 2.12 2.18 1droA10 VAL 86 HG13 0.20 -0.07 -0.07 -0.04 0.97 0.99 1droA10 VAL 86 HG23 0.43 -0.04 -0.25 -0.04 0.95 1.04 1droA10 LEU 87 H 0.04 0.53 0.41 -0.55 8.37 8.79 1droA10 LEU 87 HA 0.04 0.24 1.06 -0.75 4.35 4.94 1droA10 LEU 87 HB2 0.07 0.03 0.14 -0.04 1.64 1.84 1droA10 LEU 87 HB3 0.07 0.03 0.04 -0.04 1.64 1.73 1droA10 LEU 87 HG 0.01 -0.07 -0.00 -0.04 1.64 1.54 1droA10 LEU 87 HD13 0.10 0.03 -0.26 -0.04 0.93 0.76 1droA10 LEU 87 HD23 0.22 0.02 -0.36 -0.04 0.89 0.73 1droA10 ARG 88 H 0.04 0.53 0.33 -0.55 8.46 8.81 1droA10 ARG 88 HA 0.02 0.38 0.89 -0.75 4.34 4.87 1droA10 ARG 88 HB2 -0.02 -0.04 -0.33 -0.04 1.90 1.47 1droA10 ARG 88 HB3 0.01 -0.03 -0.22 -0.04 1.80 1.52 1droA10 ARG 88 HG2 -0.04 -0.01 -0.49 -0.04 1.67 1.08 1droA10 ARG 88 HG3 -0.10 -0.06 -0.38 -0.04 1.67 1.09 1droA10 ARG 88 HD2 -0.14 -0.00 -0.22 -0.04 3.22 2.82 1droA10 ARG 88 HD3 -0.05 -0.08 -0.21 -0.04 3.22 2.85 1droA10 VAL 89 H 0.11 0.40 0.22 -0.55 8.24 8.42 1droA10 VAL 89 HA 0.05 0.19 1.08 -0.75 4.13 4.70 1droA10 VAL 89 HB 0.10 0.05 0.14 -0.04 2.12 2.37 1droA10 VAL 89 HG13 0.22 0.03 0.14 -0.04 0.97 1.32 1droA10 VAL 89 HG23 0.13 0.01 -0.09 -0.04 0.95 0.97 1droA10 LYS 90 H 0.01 0.26 -0.10 -0.55 8.42 8.04 1droA10 LYS 90 HA -0.11 0.03 0.76 -0.75 4.32 4.24 1droA10 LYS 90 HB2 -0.07 -0.02 -0.13 -0.04 1.87 1.61 1droA10 LYS 90 HB3 -0.03 -0.01 -0.03 -0.04 1.79 1.68 1droA10 LYS 90 HG2 -0.05 0.09 -0.33 -0.04 1.46 1.13 1droA10 LYS 90 HG3 -0.09 0.01 -0.06 -0.04 1.46 1.28 1droA10 LYS 90 HD2 -0.04 -0.05 -0.09 -0.04 1.69 1.46 1droA10 LYS 90 HD3 -0.03 -0.01 -0.08 -0.04 1.68 1.51 1droA10 LYS 90 HE2 -0.07 -0.01 -0.08 -0.04 2.99 2.79 1droA10 LYS 90 HE3 -0.04 -0.03 -0.06 -0.04 2.99 2.81 1droA10 LEU 91 H -0.17 0.26 0.19 -0.55 8.37 8.10 1droA10 LEU 91 HA -0.05 0.16 0.81 -0.75 4.35 4.52 1droA10 LEU 91 HB2 -0.24 0.38 0.16 -0.04 1.64 1.90 1droA10 LEU 91 HB3 -0.12 -0.34 0.16 -0.04 1.64 1.30 1droA10 LEU 91 HG -0.06 0.06 -0.06 -0.04 1.64 1.54 1droA10 LEU 91 HD13 -0.27 -0.00 -0.02 -0.04 0.93 0.60 1droA10 LEU 91 HD23 -0.02 0.01 0.02 -0.04 0.89 0.86 1droA10 ALA 92 H -0.05 0.10 0.13 -0.55 8.40 8.03 1droA10 ALA 92 HA -0.03 0.28 0.83 -0.75 4.34 4.67 1droA10 ALA 92 HB3 -0.01 0.04 0.02 -0.04 1.41 1.41 1droA10 ASN 93 H -0.05 -0.05 0.06 -0.55 8.53 7.94 1droA10 ASN 93 HA -0.01 0.20 0.64 -0.75 4.76 4.84 1droA10 ASN 93 HB2 0.01 0.08 0.09 -0.04 2.88 3.02 1droA10 ASN 93 HB3 -0.03 -0.03 0.11 -0.04 2.79 2.80 1droA10 ASN 93 HD21 0.00 -0.01 -0.16 -0.04 7.03 6.82 1droA10 ASN 93 HD22 0.01 0.12 -0.34 -0.04 7.74 7.49 1droA10 GLY 94 H -0.07 0.01 -0.38 -0.55 8.43 7.44 1droA10 GLY 94 HA2 -0.03 0.08 0.13 -0.51 4.01 3.67 1droA10 GLY 94 HA3 -0.01 0.23 0.75 -0.51 4.01 4.47 1droA10 ALA 95 H -0.07 0.05 -0.17 -0.55 8.40 7.67 1droA10 ALA 95 HA -0.04 0.13 0.43 -0.75 4.34 4.10 1droA10 ALA 95 HB3 -0.04 -0.01 -0.05 -0.04 1.41 1.27 1droA10 LEU 96 H -0.22 0.08 0.24 -0.55 8.37 7.93 1droA10 LEU 96 HA -0.49 0.17 0.96 -0.75 4.35 4.23 1droA10 LEU 96 HB2 -0.27 -0.02 -0.11 -0.04 1.64 1.19 1droA10 LEU 96 HB3 -0.21 0.00 -0.03 -0.04 1.64 1.37 1droA10 LEU 96 HG -0.21 0.03 -0.03 -0.04 1.64 1.39 1droA10 LEU 96 HD13 -0.47 0.00 -0.04 -0.04 0.93 0.38 1droA10 LEU 96 HD23 -0.15 0.02 -0.10 -0.04 0.89 0.61 1droA10 PHE 97 H -0.15 0.35 0.07 -0.55 8.34 8.06 1droA10 PHE 97 HA -0.09 0.19 0.85 -0.75 4.62 4.82 1droA10 PHE 97 HB2 0.02 0.06 0.27 -0.04 3.15 3.46 1droA10 PHE 97 HB3 0.07 0.01 0.02 -0.04 3.06 3.12 1droA10 PHE 97 HD2 0.16 0.08 -0.01 -0.04 7.28 7.47 1droA10 PHE 97 HE2 0.30 -0.03 -0.08 -0.04 7.38 7.53 1droA10 PHE 97 HZ -0.45 -0.02 -0.12 -0.04 7.32 6.70 1droA10 LEU 98 H -0.36 0.26 0.02 -0.55 8.37 7.74 1droA10 LEU 98 HA -0.13 0.30 0.85 -0.75 4.35 4.62 1droA10 LEU 98 HB2 -1.53 -0.11 0.09 -0.04 1.64 0.04 1droA10 LEU 98 HB3 -0.45 0.04 0.02 -0.04 1.64 1.21 1droA10 LEU 98 HG -0.97 0.03 -0.04 -0.04 1.64 0.63 1droA10 LEU 98 HD13 0.22 0.00 -0.10 -0.04 0.93 1.00 1droA10 LEU 98 HD23 -0.32 0.01 -0.24 -0.04 0.89 0.30 1droA10 LEU 99 H 0.00 0.46 0.33 -0.55 8.37 8.62 1droA10 LEU 99 HA -0.14 0.11 0.91 -0.75 4.35 4.48 1droA10 LEU 99 HB2 -0.19 -0.10 0.10 -0.04 1.64 1.42 1droA10 LEU 99 HB3 -0.51 -0.01 -0.05 -0.04 1.64 1.04 1droA10 LEU 99 HG -0.02 0.14 -0.24 -0.04 1.64 1.48 1droA10 LEU 99 HD13 0.00 -0.01 -0.11 -0.04 0.93 0.77 1droA10 LEU 99 HD23 -0.04 -0.05 -0.69 -0.04 0.89 0.06 1droA10 GLN 100 H 0.03 0.60 0.19 -0.55 8.47 8.74 1droA10 GLN 100 HA 0.01 0.21 1.03 -0.75 4.36 4.86 1droA10 GLN 100 HB2 0.19 -0.08 0.12 -0.04 2.15 2.34 1droA10 GLN 100 HB3 0.04 -0.03 0.38 -0.04 2.02 2.37 1droA10 GLN 100 HG2 -0.05 0.06 0.05 -0.04 2.40 2.43 1droA10 GLN 100 HG3 -0.00 0.05 0.04 -0.04 2.39 2.44 1droA10 GLN 100 HE21 -0.17 0.01 0.03 -0.04 6.97 6.80 1droA10 GLN 100 HE22 -0.09 -0.03 0.06 -0.04 7.69 7.60 1droA10 ALA 101 H -0.09 0.23 -0.02 -0.55 8.40 7.98 1droA10 ALA 101 HA -0.28 0.07 0.26 -0.75 4.34 3.63 1droA10 ALA 101 HB3 -0.10 -0.03 -0.10 -0.04 1.41 1.13 1droA10 HIS 102 H 0.13 -0.01 0.03 -0.55 8.41 8.01 1droA10 HIS 102 HA -0.01 0.22 0.49 -0.75 4.63 4.58 1droA10 HIS 102 HB2 0.11 -0.08 0.21 -0.04 3.26 3.47 1droA10 HIS 102 HB3 0.05 -0.05 0.19 -0.04 3.20 3.35 1droA10 HIS 102 HD2 0.08 -0.05 0.08 -0.04 6.97 7.03 1droA10 HIS 102 HE1 -0.08 0.02 0.07 -0.04 7.75 7.72 1droA10 ASP 103 H 0.21 -0.06 0.11 -0.55 8.40 8.12 1droA10 ASP 103 HA 0.05 0.33 0.55 -0.75 4.63 4.81 1droA10 ASP 103 HB2 0.07 -0.26 0.25 -0.04 2.71 2.72 1droA10 ASP 103 HB3 0.03 0.05 0.24 -0.04 2.70 2.98 1droA10 ASP 104 H 0.05 0.17 0.19 -0.55 8.40 8.26 1droA10 ASP 104 HA 0.07 0.28 0.90 -0.75 4.63 5.13 1droA10 ASP 104 HB2 0.04 0.01 0.07 -0.04 2.71 2.78 1droA10 ASP 104 HB3 0.04 0.07 0.09 -0.04 2.70 2.86 1droA10 THR 105 H 0.07 0.02 0.11 -0.55 8.28 7.93 1droA10 THR 105 HA 0.06 0.22 0.57 -0.75 4.39 4.48 1droA10 THR 105 HB 0.07 -0.13 0.17 -0.04 4.32 4.38 1droA10 THR 105 HG23 0.04 0.05 -0.03 -0.04 1.22 1.24 1droA10 GLU 106 H 0.13 0.12 0.01 -0.55 8.60 8.32 1droA10 GLU 106 HA 0.21 0.14 0.43 -0.75 4.29 4.31 1droA10 GLU 106 HB2 0.24 -0.22 0.10 -0.04 2.09 2.17 1droA10 GLU 106 HB3 0.45 0.01 -0.08 -0.04 1.99 2.34 1droA10 GLU 106 HG2 0.38 0.07 0.05 -0.04 2.34 2.80 1droA10 GLU 106 HG3 0.17 0.09 0.06 -0.04 2.34 2.62 1droA10 MET 107 H 0.17 -0.01 -1.08 -0.55 8.47 7.00 1droA10 MET 107 HA 0.19 0.02 0.09 -0.75 4.52 4.06 1droA10 MET 107 HB2 0.10 0.34 0.04 -0.04 2.15 2.59 1droA10 MET 107 HB3 0.10 0.05 0.06 -0.04 2.03 2.20 1droA10 MET 107 HG2 0.08 -0.03 -0.07 -0.04 2.63 2.57 1droA10 MET 107 HG3 0.08 0.07 -0.04 -0.04 2.56 2.63 1droA10 MET 107 HE3 0.03 0.01 -0.13 -0.04 2.10 1.96 1droA10 SER 108 H 0.12 0.38 -0.29 -0.55 8.46 8.13 1droA10 SER 108 HA 0.10 0.10 0.70 -0.75 4.49 4.63 1droA10 SER 108 HB2 0.06 0.05 0.02 -0.04 3.95 4.03 1droA10 SER 108 HB3 0.05 -0.00 0.09 -0.04 3.93 4.03 1droA10 GLN 109 H 0.14 0.48 -0.17 -0.55 8.47 8.37 1droA10 GLN 109 HA -0.01 0.12 0.65 -0.75 4.36 4.36 1droA10 GLN 109 HB2 0.11 -0.07 0.10 -0.04 2.15 2.25 1droA10 GLN 109 HB3 0.02 0.02 -0.03 -0.04 2.02 1.99 1droA10 GLN 109 HG2 0.05 0.07 -0.13 -0.04 2.40 2.35 1droA10 GLN 109 HG3 0.04 -0.03 -0.09 -0.04 2.39 2.27 1droA10 GLN 109 HE21 0.02 -0.02 -0.14 -0.04 6.97 6.79 1droA10 GLN 109 HE22 -0.00 0.04 -0.04 -0.04 7.69 7.64 1droA10 TRP 110 H 0.34 0.64 -0.15 -0.55 7.97 8.26 1droA10 TRP 110 HA 0.09 0.07 0.64 -0.75 4.62 4.67 1droA10 TRP 110 HB2 0.09 0.21 0.07 -0.04 3.23 3.55 1droA10 TRP 110 HB3 0.09 -0.01 -0.09 -0.04 3.23 3.18 1droA10 TRP 110 HD1 0.10 -0.03 -0.14 -0.04 7.22 7.10 1droA10 TRP 110 HE1 -0.00 -0.05 -0.11 -0.04 10.20 10.00 1droA10 TRP 110 HE3 0.14 -0.04 0.03 -0.04 7.59 7.68 1droA10 TRP 110 HZ2 -0.05 -0.02 -0.58 -0.04 7.44 6.75 1droA10 TRP 110 HZ3 0.11 0.30 0.08 -0.04 7.13 7.57 1droA10 TRP 110 HH2 0.05 0.12 -0.34 -0.04 7.19 6.98 1droA10 VAL 111 H 0.23 0.24 -0.24 -0.55 8.24 7.92 1droA10 VAL 111 HA 0.14 0.08 0.59 -0.75 4.13 4.18 1droA10 VAL 111 HB 0.11 0.18 0.19 -0.04 2.12 2.57 1droA10 VAL 111 HG13 0.06 0.05 0.03 -0.04 0.97 1.07 1droA10 VAL 111 HG23 0.06 -0.01 -0.01 -0.04 0.95 0.95 1droA10 THR 112 H 0.06 0.49 -0.23 -0.55 8.28 8.06 1droA10 THR 112 HA 0.01 0.10 0.52 -0.75 4.39 4.26 1droA10 THR 112 HB -0.03 -0.00 -0.01 -0.04 4.32 4.23 1droA10 THR 112 HG23 0.01 0.05 0.05 -0.04 1.22 1.29 1droA10 SER 113 H -0.09 0.41 -0.34 -0.55 8.46 7.89 1droA10 SER 113 HA -0.18 0.08 0.49 -0.75 4.49 4.13 1droA10 SER 113 HB2 -0.34 -0.07 0.28 -0.04 3.95 3.77 1droA10 SER 113 HB3 -0.36 -0.08 0.00 -0.04 3.93 3.46 1droA10 LEU 114 H 0.09 0.49 -0.38 -0.55 8.37 8.03 1droA10 LEU 114 HA 0.10 -0.14 0.19 -0.75 4.35 3.74 1droA10 LEU 114 HB2 0.15 0.09 0.14 -0.04 1.64 1.98 1droA10 LEU 114 HB3 0.13 -0.05 -0.04 -0.04 1.64 1.64 1droA10 LEU 114 HG 0.34 -0.03 -0.01 -0.04 1.64 1.89 1droA10 LEU 114 HD13 0.21 -0.08 0.02 -0.04 0.93 1.03 1droA10 LEU 114 HD23 0.50 -0.01 0.09 -0.04 0.89 1.43 1droA10 LYS 115 H 0.04 0.26 -0.65 -0.55 8.42 7.52 1droA10 LYS 115 HA 0.04 -0.02 0.36 -0.75 4.32 3.94 1droA10 LYS 115 HB2 0.03 0.03 0.09 -0.04 1.87 1.98 1droA10 LYS 115 HB3 0.02 0.02 0.16 -0.04 1.79 1.94 1droA10 LYS 115 HG2 0.01 -0.07 -0.08 -0.04 1.46 1.29 1droA10 LYS 115 HG3 0.01 0.09 -0.23 -0.04 1.46 1.29 1droA10 LYS 115 HD2 0.02 -0.00 -0.04 -0.04 1.69 1.62 1droA10 LYS 115 HD3 0.03 -0.03 -0.03 -0.04 1.68 1.60 1droA10 LYS 115 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.91 1droA10 LYS 115 HE3 0.02 -0.04 -0.04 -0.04 2.99 2.88 1droA10 ALA 116 H -0.00 0.41 -0.29 -0.55 8.40 7.98 1droA10 ALA 116 HA 0.00 0.04 0.35 -0.75 4.34 3.98 1droA10 ALA 116 HB3 -0.02 -0.02 0.09 -0.04 1.41 1.41 1droA10 GLN 117 H 0.01 0.36 -0.11 -0.55 8.47 8.19 1droA10 GLN 117 HA 0.01 -0.02 0.29 -0.75 4.36 3.89 1droA10 GLN 117 HB2 0.03 0.04 0.01 -0.04 2.15 2.19 1droA10 GLN 117 HB3 0.04 -0.19 -0.47 -0.04 2.02 1.36 1droA10 GLN 117 HG2 0.00 0.14 -0.15 -0.04 2.40 2.35 1droA10 GLN 117 HG3 0.02 -0.11 -0.16 -0.04 2.39 2.10 1droA10 GLN 117 HE21 0.04 -0.12 0.00 -0.04 6.97 6.85 1droA10 GLN 117 HE22 0.02 0.01 0.04 -0.04 7.69 7.72 1droA10 SER 118 H 0.04 0.14 -0.16 -0.55 8.46 7.94 1droA10 SER 118 HA 0.04 0.07 0.39 -0.75 4.49 4.25 1droA10 SER 118 HB2 0.06 -0.15 0.03 -0.04 3.95 3.85 1droA10 SER 118 HB3 0.05 0.24 0.04 -0.04 3.93 4.22 1droA10 ASP 119 H 0.03 0.13 -0.01 -0.55 8.40 8.00 1droA10 ASP 119 HA 0.02 0.16 0.41 -0.75 4.63 4.46 1droA10 ASP 119 HB2 0.02 0.10 0.16 -0.04 2.71 2.95 1droA10 ASP 119 HB3 0.02 -0.14 -0.18 -0.04 2.70 2.36 1droA10 SER 120 H 0.02 0.14 -0.03 -0.55 8.46 8.04 1droA10 SER 120 HA 0.01 -0.16 0.40 -0.75 4.49 3.99 1droA10 SER 120 HB2 0.02 -0.02 -0.05 -0.04 3.95 3.86 1droA10 SER 120 HB3 0.01 0.38 -0.06 -0.04 3.93 4.22 1droA10 THR 121 H 0.01 0.11 0.06 -0.55 8.28 7.91 1droA10 THR 121 HA 0.01 0.25 0.84 -0.75 4.39 4.74 1droA10 THR 121 HB 0.01 -0.02 0.16 -0.04 4.32 4.43 1droA10 THR 121 HG23 0.01 0.00 -0.16 -0.04 1.22 1.02 1droA10 ALA 122 H 0.01 0.11 -0.23 -0.55 8.40 7.74 1droA10 ALA 122 HA 0.01 0.06 0.16 -0.75 4.34 3.81 1droA10 ALA 122 HB3 0.00 0.06 -0.08 -0.04 1.41 1.35