============================================================================= 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 -3.131 9.446 -17.265 -99.200 -91.000 TYR 13 0.840 4.269 -1.536 -23.440 -99.200 -91.000 HIS 18 0.900 1.983 -7.271 -11.089 -99.200 -91.000 TRP 20 1.040 7.802 -4.127 -4.806 -99.200 -91.000 TRP6 20 1.020 7.378 -2.963 -6.806 -99.200 -91.000 TRP 32 1.040 9.854 -1.543 -10.204 -99.200 -91.000 TRP6 32 1.020 9.246 0.729 -10.107 -99.200 -91.000 TYR 36 0.840 0.106 -1.466 -24.703 -99.200 -91.000 PHE 46 1.000 -3.509 -5.443 -12.587 -99.200 -91.000 TYR 47 0.840 -4.118 -3.415 -21.781 -99.200 -91.000 TYR 53 0.840 -6.684 -6.695 -22.556 -99.200 -91.000 PHE 61 1.000 0.675 -9.304 -16.274 -99.200 -91.000 TYR 67 0.840 -5.461 -5.916 -7.596 -99.200 -91.000 TYR 80 0.840 15.162 3.053 -6.686 -99.200 -91.000 HIS 85 0.900 13.211 11.558 -12.515 -99.200 -91.000 PHE 97 1.000 -1.981 -1.639 -7.430 -99.200 -91.000 HIS 102 0.900 8.444 4.512 -22.482 -99.200 -91.000 TRP 110 1.040 0.904 7.162 -15.951 -99.200 -91.000 TRP6 110 1.020 -0.807 5.579 -15.628 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1droA8 GLY 1 HA2 0.00 -0.01 0.14 -0.51 4.01 3.63 1droA8 GLY 1 HA3 0.00 -0.07 0.21 -0.51 4.01 3.65 1droA8 SER 2 H 0.00 0.22 0.15 -0.55 8.46 8.28 1droA8 SER 2 HA 0.00 0.05 0.48 -0.75 4.49 4.27 1droA8 SER 2 HB2 0.00 -0.03 0.04 -0.04 3.95 3.93 1droA8 SER 2 HB3 0.01 0.18 -0.17 -0.04 3.93 3.91 1droA8 GLY 3 H 0.00 0.21 -0.05 -0.55 8.43 8.05 1droA8 GLY 3 HA2 -0.00 0.06 0.29 -0.51 4.01 3.85 1droA8 GLY 3 HA3 -0.00 0.19 0.81 -0.51 4.01 4.50 1droA8 THR 4 H -0.00 0.05 -0.14 -0.55 8.28 7.64 1droA8 THR 4 HA -0.00 0.27 0.90 -0.75 4.39 4.81 1droA8 THR 4 HB -0.00 -0.11 0.01 -0.04 4.32 4.18 1droA8 THR 4 HG23 -0.00 0.03 -0.06 -0.04 1.22 1.14 1droA8 GLY 5 H -0.00 -0.01 0.01 -0.55 8.43 7.88 1droA8 GLY 5 HA2 0.00 0.00 0.21 -0.51 4.01 3.71 1droA8 GLY 5 HA3 0.00 0.28 0.77 -0.51 4.01 4.55 1droA8 ALA 6 H 0.00 0.06 0.04 -0.55 8.40 7.96 1droA8 ALA 6 HA -0.00 0.09 0.28 -0.75 4.34 3.95 1droA8 ALA 6 HB3 -0.00 0.00 0.11 -0.04 1.41 1.48 1droA8 GLY 7 H -0.00 0.09 0.01 -0.55 8.43 7.98 1droA8 GLY 7 HA2 -0.00 0.15 0.61 -0.51 4.01 4.25 1droA8 GLY 7 HA3 -0.00 0.02 0.27 -0.51 4.01 3.79 1droA8 GLU 8 H 0.00 0.31 0.03 -0.55 8.60 8.39 1droA8 GLU 8 HA 0.01 0.11 0.82 -0.75 4.29 4.47 1droA8 GLU 8 HB2 0.00 0.02 -0.00 -0.04 2.09 2.07 1droA8 GLU 8 HB3 0.01 0.00 -0.13 -0.04 1.99 1.84 1droA8 GLU 8 HG2 0.00 -0.15 -0.89 -0.04 2.34 1.26 1droA8 GLU 8 HG3 0.00 0.16 -0.18 -0.04 2.34 2.29 1droA8 GLY 9 H 0.01 0.17 0.01 -0.55 8.43 8.07 1droA8 GLY 9 HA2 -0.00 0.08 0.20 -0.51 4.01 3.78 1droA8 GLY 9 HA3 0.05 -0.10 0.32 -0.51 4.01 3.78 1droA8 HIS 10 H 0.08 0.28 0.17 -0.55 8.41 8.38 1droA8 HIS 10 HA -0.37 0.21 0.47 -0.75 4.63 4.19 1droA8 HIS 10 HB2 -0.85 -0.08 -0.22 -0.04 3.26 2.08 1droA8 HIS 10 HB3 -3.52 -0.08 0.02 -0.04 3.20 -0.43 1droA8 HIS 10 HD2 -2.49 -0.07 -0.07 -0.04 6.97 4.29 1droA8 HIS 10 HE1 -0.23 -0.00 0.01 -0.04 7.75 7.48 1droA8 GLU 11 H -0.90 0.10 0.09 -0.55 8.60 7.34 1droA8 GLU 11 HA 0.43 0.24 0.80 -0.75 4.29 5.00 1droA8 GLU 11 HB2 0.17 0.02 0.11 -0.04 2.09 2.34 1droA8 GLU 11 HB3 0.07 0.19 -0.21 -0.04 1.99 1.99 1droA8 GLU 11 HG2 -0.09 0.00 -0.09 -0.04 2.34 2.13 1droA8 GLU 11 HG3 -0.02 -0.05 0.08 -0.04 2.34 2.31 1droA8 GLY 12 H 0.55 0.48 0.30 -0.55 8.43 9.20 1droA8 GLY 12 HA2 0.24 0.13 0.57 -0.51 4.01 4.44 1droA8 GLY 12 HA3 0.34 -0.06 0.31 -0.51 4.01 4.09 1droA8 TYR 13 H 0.23 0.13 0.15 -0.55 8.29 8.26 1droA8 TYR 13 HA -0.24 0.42 1.13 -0.75 4.56 5.11 1droA8 TYR 13 HB2 -0.64 -0.02 0.12 -0.04 3.06 2.48 1droA8 TYR 13 HB3 -0.18 -0.06 0.22 -0.04 2.98 2.92 1droA8 TYR 13 HD2 -0.68 -0.05 -0.11 -0.04 7.15 6.27 1droA8 TYR 13 HE2 -0.20 0.08 -0.04 -0.04 6.85 6.64 1droA8 VAL 14 H -0.34 0.53 0.28 -0.55 8.24 8.16 1droA8 VAL 14 HA -0.40 0.15 0.76 -0.75 4.13 3.88 1droA8 VAL 14 HB -0.21 0.24 -0.04 -0.04 2.12 2.06 1droA8 VAL 14 HG13 0.14 -0.07 -0.27 -0.04 0.97 0.72 1droA8 VAL 14 HG23 -0.37 0.01 -0.31 -0.04 0.95 0.24 1droA8 THR 15 H -0.24 0.52 0.19 -0.55 8.28 8.19 1droA8 THR 15 HA -0.12 0.22 0.89 -0.75 4.39 4.63 1droA8 THR 15 HB 0.08 -0.07 0.14 -0.04 4.32 4.42 1droA8 THR 15 HG23 -0.03 -0.01 -0.17 -0.04 1.22 0.97 1droA8 ARG 16 H -0.08 0.49 0.26 -0.55 8.46 8.58 1droA8 ARG 16 HA -0.06 0.18 0.92 -0.75 4.34 4.63 1droA8 ARG 16 HB2 -0.11 0.06 0.05 -0.04 1.90 1.86 1droA8 ARG 16 HB3 -0.17 0.20 0.21 -0.04 1.80 2.00 1droA8 ARG 16 HG2 -0.29 -0.18 -0.50 -0.04 1.67 0.66 1droA8 ARG 16 HG3 -0.26 0.04 -0.16 -0.04 1.67 1.25 1droA8 ARG 16 HD2 -0.92 -0.08 -0.11 -0.04 3.22 2.06 1droA8 ARG 16 HD3 -0.51 0.03 -0.06 -0.04 3.22 2.63 1droA8 LYS 17 H -0.18 0.30 0.22 -0.55 8.42 8.20 1droA8 LYS 17 HA -0.16 0.22 0.90 -0.75 4.32 4.51 1droA8 LYS 17 HB2 -0.49 -0.06 0.04 -0.04 1.87 1.32 1droA8 LYS 17 HB3 -0.74 -0.07 0.27 -0.04 1.79 1.21 1droA8 LYS 17 HG2 -0.42 0.06 0.07 -0.04 1.46 1.13 1droA8 LYS 17 HG3 -1.13 -0.03 -0.13 -0.04 1.46 0.13 1droA8 LYS 17 HD2 -1.01 0.28 -0.04 -0.04 1.69 0.88 1droA8 LYS 17 HD3 -1.59 0.03 0.16 -0.04 1.68 0.25 1droA8 LYS 17 HE2 -1.69 -0.05 -0.03 -0.04 2.99 1.17 1droA8 LYS 17 HE3 -0.78 0.02 0.08 -0.04 2.99 2.26 1droA8 HIS 18 H -0.77 0.14 0.24 -0.55 8.41 7.47 1droA8 HIS 18 HA -0.12 0.08 0.33 -0.75 4.63 4.17 1droA8 HIS 18 HB2 0.38 -0.03 0.19 -0.04 3.26 3.76 1droA8 HIS 18 HB3 0.49 0.22 0.05 -0.04 3.20 3.92 1droA8 HIS 18 HD2 -0.10 -0.05 -0.09 -0.04 6.97 6.68 1droA8 HIS 18 HE1 0.15 0.00 -0.07 -0.04 7.75 7.79 1droA8 GLU 19 H -0.55 0.18 0.29 -0.55 8.60 7.97 1droA8 GLU 19 HA -0.24 -0.08 0.63 -0.75 4.29 3.84 1droA8 GLU 19 HB2 -0.30 0.11 -0.62 -0.04 2.09 1.24 1droA8 GLU 19 HB3 -0.54 0.01 -0.10 -0.04 1.99 1.32 1droA8 GLU 19 HG2 -0.10 0.01 -0.02 -0.04 2.34 2.19 1droA8 GLU 19 HG3 -0.17 -0.06 -0.04 -0.04 2.34 2.02 1droA8 TRP 20 H -0.07 0.15 -0.03 -0.55 7.97 7.47 1droA8 TRP 20 HA -0.10 0.06 0.28 -0.75 4.62 4.11 1droA8 TRP 20 HB2 -0.18 -0.08 -0.22 -0.04 3.23 2.72 1droA8 TRP 20 HB3 -0.09 -0.01 0.15 -0.04 3.23 3.24 1droA8 TRP 20 HD1 -0.03 -0.12 0.03 -0.04 7.22 7.06 1droA8 TRP 20 HE1 0.07 0.03 0.01 -0.04 10.20 10.27 1droA8 TRP 20 HE3 -0.35 -0.08 -0.17 -0.04 7.59 6.95 1droA8 TRP 20 HZ2 0.22 -0.03 -0.03 -0.04 7.44 7.56 1droA8 TRP 20 HZ3 -0.87 -0.21 0.00 -0.04 7.13 6.01 1droA8 TRP 20 HH2 -2.85 -0.05 -0.07 -0.04 7.19 4.18 1droA8 ASP 21 H 0.00 0.14 -0.08 -0.55 8.40 7.91 1droA8 ASP 21 HA 0.05 0.27 0.93 -0.75 4.63 5.13 1droA8 ASP 21 HB2 -0.01 -0.08 -0.01 -0.04 2.71 2.57 1droA8 ASP 21 HB3 -0.00 0.01 0.17 -0.04 2.70 2.84 1droA8 SER 22 H 0.11 0.26 -0.33 -0.55 8.46 7.95 1droA8 SER 22 HA 0.08 -0.01 0.32 -0.75 4.49 4.12 1droA8 SER 22 HB2 0.03 -0.03 -0.28 -0.04 3.95 3.63 1droA8 SER 22 HB3 0.03 0.06 0.25 -0.04 3.93 4.24 1droA8 THR 23 H 0.20 0.07 0.02 -0.55 8.28 8.01 1droA8 THR 23 HA 0.08 0.04 0.50 -0.75 4.39 4.26 1droA8 THR 23 HB 0.28 -0.06 0.03 -0.04 4.32 4.53 1droA8 THR 23 HG23 0.39 -0.02 0.04 -0.04 1.22 1.59 1droA8 THR 24 H 0.05 0.08 0.10 -0.55 8.28 7.96 1droA8 THR 24 HA 0.04 0.18 0.68 -0.75 4.39 4.54 1droA8 THR 24 HB 0.02 0.02 0.10 -0.04 4.32 4.42 1droA8 THR 24 HG23 0.02 0.03 0.01 -0.04 1.22 1.23 1droA8 LYS 25 H 0.03 0.18 0.04 -0.55 8.42 8.11 1droA8 LYS 25 HA 0.04 0.14 0.63 -0.75 4.32 4.39 1droA8 LYS 25 HB2 0.04 0.01 0.03 -0.04 1.87 1.91 1droA8 LYS 25 HB3 0.05 0.08 -0.12 -0.04 1.79 1.76 1droA8 LYS 25 HG2 0.03 -0.00 0.04 -0.04 1.46 1.48 1droA8 LYS 25 HG3 0.02 -0.01 0.24 -0.04 1.46 1.67 1droA8 LYS 25 HD2 0.02 0.01 -0.01 -0.04 1.69 1.67 1droA8 LYS 25 HD3 0.02 0.01 -0.01 -0.04 1.68 1.66 1droA8 LYS 25 HE2 0.01 -0.00 0.03 -0.04 2.99 2.98 1droA8 LYS 25 HE3 0.01 -0.00 0.04 -0.04 2.99 3.00 1droA8 LYS 26 H 0.03 0.20 -0.08 -0.55 8.42 8.01 1droA8 LYS 26 HA 0.01 0.13 0.49 -0.75 4.32 4.20 1droA8 LYS 26 HB2 0.01 0.14 -0.36 -0.04 1.87 1.63 1droA8 LYS 26 HB3 0.01 -0.16 -0.03 -0.04 1.79 1.57 1droA8 LYS 26 HG2 0.01 -0.01 -0.06 -0.04 1.46 1.36 1droA8 LYS 26 HG3 0.01 0.06 0.11 -0.04 1.46 1.60 1droA8 LYS 26 HD2 0.01 0.03 0.01 -0.04 1.69 1.69 1droA8 LYS 26 HD3 0.01 -0.05 -0.03 -0.04 1.68 1.56 1droA8 LYS 26 HE2 0.00 0.02 -0.02 -0.04 2.99 2.95 1droA8 LYS 26 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 1droA8 ALA 27 H 0.01 0.04 0.07 -0.55 8.40 7.97 1droA8 ALA 27 HA 0.01 0.11 0.45 -0.75 4.34 4.16 1droA8 ALA 27 HB3 0.00 0.05 -0.12 -0.04 1.41 1.30 1droA8 SER 28 H 0.00 -0.03 0.10 -0.55 8.46 7.98 1droA8 SER 28 HA -0.02 0.07 0.34 -0.75 4.49 4.12 1droA8 SER 28 HB2 -0.01 0.00 0.09 -0.04 3.95 4.00 1droA8 SER 28 HB3 -0.01 0.02 -0.01 -0.04 3.93 3.89 1droA8 ASN 29 H -0.05 0.07 0.13 -0.55 8.53 8.13 1droA8 ASN 29 HA -0.15 -0.02 0.38 -0.75 4.76 4.21 1droA8 ASN 29 HB2 -0.04 -0.02 -0.41 -0.04 2.88 2.37 1droA8 ASN 29 HB3 -0.12 0.08 0.17 -0.04 2.79 2.87 1droA8 ASN 29 HD21 -0.06 -0.02 -0.13 -0.04 7.03 6.78 1droA8 ASN 29 HD22 -0.10 -0.08 -0.16 -0.04 7.74 7.36 1droA8 ARG 30 H -0.09 -0.04 0.05 -0.55 8.46 7.83 1droA8 ARG 30 HA -0.01 0.08 0.24 -0.75 4.34 3.91 1droA8 ARG 30 HB2 -0.04 -0.04 0.07 -0.04 1.90 1.86 1droA8 ARG 30 HB3 0.00 0.04 0.03 -0.04 1.80 1.83 1droA8 ARG 30 HG2 -0.01 -0.00 0.03 -0.04 1.67 1.65 1droA8 ARG 30 HG3 0.01 -0.02 0.02 -0.04 1.67 1.64 1droA8 ARG 30 HD2 0.02 0.00 0.03 -0.04 3.22 3.23 1droA8 ARG 30 HD3 0.01 0.04 0.01 -0.04 3.22 3.24 1droA8 SER 31 H 0.05 0.03 0.09 -0.55 8.46 8.09 1droA8 SER 31 HA 0.27 0.16 0.44 -0.75 4.49 4.61 1droA8 SER 31 HB2 0.11 0.01 0.13 -0.04 3.95 4.16 1droA8 SER 31 HB3 0.14 0.11 0.12 -0.04 3.93 4.26 1droA8 TRP 32 H 0.60 0.05 0.12 -0.55 7.97 8.19 1droA8 TRP 32 HA -0.03 0.12 0.49 -0.75 4.62 4.45 1droA8 TRP 32 HB2 0.00 -0.04 -0.03 -0.04 3.23 3.13 1droA8 TRP 32 HB3 0.01 0.06 -0.23 -0.04 3.23 3.03 1droA8 TRP 32 HD1 0.36 -0.10 0.03 -0.04 7.22 7.46 1droA8 TRP 32 HE1 0.22 0.03 -0.02 -0.04 10.20 10.39 1droA8 TRP 32 HE3 -0.03 0.17 -0.25 -0.04 7.59 7.44 1droA8 TRP 32 HZ2 -0.33 0.01 -0.04 -0.04 7.44 7.03 1droA8 TRP 32 HZ3 -0.09 -0.00 -0.21 -0.04 7.13 6.79 1droA8 TRP 32 HH2 -0.17 0.01 -0.05 -0.04 7.19 6.94 1droA8 ASP 33 H 0.10 0.60 0.31 -0.55 8.40 8.87 1droA8 ASP 33 HA 0.03 0.12 0.96 -0.75 4.63 4.98 1droA8 ASP 33 HB2 0.06 0.03 0.05 -0.04 2.71 2.81 1droA8 ASP 33 HB3 -0.03 -0.00 -0.12 -0.04 2.70 2.50 1droA8 LYS 34 H -0.07 0.14 0.14 -0.55 8.42 8.07 1droA8 LYS 34 HA -0.34 0.24 0.75 -0.75 4.32 4.22 1droA8 LYS 34 HB2 -0.12 -0.04 0.20 -0.04 1.87 1.87 1droA8 LYS 34 HB3 -0.34 0.02 0.12 -0.04 1.79 1.56 1droA8 LYS 34 HG2 -0.38 0.03 -0.12 -0.04 1.46 0.95 1droA8 LYS 34 HG3 -0.18 -0.04 -0.04 -0.04 1.46 1.15 1droA8 LYS 34 HD2 -0.04 -0.01 -0.00 -0.04 1.69 1.59 1droA8 LYS 34 HD3 -0.01 -0.00 0.01 -0.04 1.68 1.64 1droA8 LYS 34 HE2 0.01 0.03 -0.06 -0.04 2.99 2.93 1droA8 LYS 34 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.91 1droA8 VAL 35 H -0.39 0.45 0.56 -0.55 8.24 8.31 1droA8 VAL 35 HA -0.27 0.15 0.90 -0.75 4.13 4.15 1droA8 VAL 35 HB -0.25 -0.02 -0.13 -0.04 2.12 1.68 1droA8 VAL 35 HG13 -0.32 -0.03 -0.15 -0.04 0.97 0.44 1droA8 VAL 35 HG23 -0.14 0.10 0.12 -0.04 0.95 0.99 1droA8 TYR 36 H -0.15 0.18 0.23 -0.55 8.29 7.99 1droA8 TYR 36 HA -0.06 0.12 0.93 -0.75 4.56 4.79 1droA8 TYR 36 HB2 -0.38 0.12 0.06 -0.04 3.06 2.83 1droA8 TYR 36 HB3 -1.57 -0.04 0.15 -0.04 2.98 1.48 1droA8 TYR 36 HD2 -0.05 0.05 -0.11 -0.04 7.15 7.00 1droA8 TYR 36 HE2 -0.12 -0.04 -0.03 -0.04 6.85 6.62 1droA8 MET 37 H -0.10 0.41 -0.03 -0.55 8.47 8.20 1droA8 MET 37 HA -0.17 0.12 0.79 -0.75 4.52 4.51 1droA8 MET 37 HB2 -0.15 -0.04 -0.01 -0.04 2.15 1.91 1droA8 MET 37 HB3 -0.09 -0.06 0.08 -0.04 2.03 1.92 1droA8 MET 37 HG2 -0.19 -0.03 -0.08 -0.04 2.63 2.29 1droA8 MET 37 HG3 -0.32 0.09 -0.11 -0.04 2.56 2.18 1droA8 MET 37 HE3 0.23 -0.05 -0.03 -0.04 2.10 2.22 1droA8 ALA 38 H 0.09 0.62 0.33 -0.55 8.40 8.90 1droA8 ALA 38 HA 0.20 0.08 1.04 -0.75 4.34 4.91 1droA8 ALA 38 HB3 0.28 -0.00 0.10 -0.04 1.41 1.75 1droA8 ALA 39 H 0.26 0.37 0.13 -0.55 8.40 8.61 1droA8 ALA 39 HA -0.02 0.34 0.98 -0.75 4.34 4.89 1droA8 ALA 39 HB3 -0.27 -0.04 -0.08 -0.04 1.41 0.97 1droA8 LYS 40 H -0.08 0.36 0.03 -0.55 8.42 8.17 1droA8 LYS 40 HA 0.17 0.09 0.15 -0.75 4.32 3.97 1droA8 LYS 40 HB2 0.10 -0.07 0.19 -0.04 1.87 2.04 1droA8 LYS 40 HB3 0.20 0.09 0.31 -0.04 1.79 2.34 1droA8 LYS 40 HG2 0.02 -0.27 -0.08 -0.04 1.46 1.09 1droA8 LYS 40 HG3 0.04 0.03 0.01 -0.04 1.46 1.49 1droA8 LYS 40 HD2 0.09 0.16 -0.49 -0.04 1.69 1.41 1droA8 LYS 40 HD3 0.03 0.18 -0.26 -0.04 1.68 1.58 1droA8 LYS 40 HE2 0.02 -0.10 -0.08 -0.04 2.99 2.79 1droA8 LYS 40 HE3 0.03 0.03 -0.42 -0.04 2.99 2.59 1droA8 ALA 41 H 0.07 0.16 0.16 -0.55 8.40 8.24 1droA8 ALA 41 HA -0.01 0.00 0.42 -0.75 4.34 4.00 1droA8 ALA 41 HB3 0.05 -0.00 0.22 -0.04 1.41 1.63 1droA8 GLY 42 H 0.00 -0.14 -0.63 -0.55 8.43 7.12 1droA8 GLY 42 HA2 0.01 0.35 -0.17 -0.51 4.01 3.69 1droA8 GLY 42 HA3 0.01 0.02 0.02 -0.51 4.01 3.55 1droA8 ARG 43 H -0.02 0.06 -0.08 -0.55 8.46 7.87 1droA8 ARG 43 HA 0.03 -0.07 0.42 -0.75 4.34 3.97 1droA8 ARG 43 HB2 0.02 -0.06 -0.02 -0.04 1.90 1.80 1droA8 ARG 43 HB3 0.05 0.20 0.20 -0.04 1.80 2.20 1droA8 ARG 43 HG2 0.04 -0.07 0.12 -0.04 1.67 1.72 1droA8 ARG 43 HG3 0.02 -0.11 -0.84 -0.04 1.67 0.70 1droA8 ARG 43 HD2 0.02 -0.03 -0.10 -0.04 3.22 3.08 1droA8 ARG 43 HD3 0.04 0.01 -0.03 -0.04 3.22 3.19 1droA8 ILE 44 H 0.05 0.12 0.31 -0.55 8.25 8.18 1droA8 ILE 44 HA -0.20 0.04 1.00 -0.75 4.18 4.27 1droA8 ILE 44 HB -0.14 -0.05 0.06 -0.04 1.89 1.72 1droA8 ILE 44 HG12 -0.33 -0.05 -0.06 -0.04 1.49 1.01 1droA8 ILE 44 HG13 -0.51 0.03 -0.07 -0.04 1.21 0.62 1droA8 ILE 44 HG23 -1.75 0.02 -0.16 -0.04 0.93 -1.00 1droA8 ILE 44 HD13 -0.54 -0.02 -0.18 -0.04 0.88 0.11 1droA8 SER 45 H -0.23 0.15 0.05 -0.55 8.46 7.89 1droA8 SER 45 HA 0.13 0.35 0.75 -0.75 4.49 4.96 1droA8 SER 45 HB2 0.09 -0.02 0.11 -0.04 3.95 4.08 1droA8 SER 45 HB3 0.07 0.40 0.26 -0.04 3.93 4.62 1droA8 PHE 46 H 0.42 0.54 0.13 -0.55 8.34 8.88 1droA8 PHE 46 HA 0.09 -0.02 0.78 -0.75 4.62 4.72 1droA8 PHE 46 HB2 0.11 0.13 0.27 -0.04 3.15 3.62 1droA8 PHE 46 HB3 0.28 -0.13 -0.01 -0.04 3.06 3.15 1droA8 PHE 46 HD2 0.01 0.17 -0.05 -0.04 7.28 7.37 1droA8 PHE 46 HE2 -0.19 -0.09 -0.11 -0.04 7.38 6.95 1droA8 PHE 46 HZ 0.08 -0.09 -0.07 -0.04 7.32 7.19 1droA8 TYR 47 H -0.04 0.33 0.09 -0.55 8.29 8.12 1droA8 TYR 47 HA -0.06 -0.15 0.44 -0.75 4.56 4.03 1droA8 TYR 47 HB2 -0.87 0.10 0.19 -0.04 3.06 2.45 1droA8 TYR 47 HB3 -1.43 0.13 0.12 -0.04 2.98 1.76 1droA8 TYR 47 HD2 -0.28 -0.09 -0.28 -0.04 7.15 6.46 1droA8 TYR 47 HE2 -0.25 -0.05 -0.10 -0.04 6.85 6.40 1droA8 LYS 48 H -0.23 0.11 0.13 -0.55 8.42 7.88 1droA8 LYS 48 HA -0.33 -0.09 0.61 -0.75 4.32 3.77 1droA8 LYS 48 HB2 -1.01 0.06 0.12 -0.04 1.87 0.99 1droA8 LYS 48 HB3 -0.12 -0.11 0.11 -0.04 1.79 1.63 1droA8 LYS 48 HG2 -0.04 0.04 0.01 -0.04 1.46 1.43 1droA8 LYS 48 HG3 -0.25 0.09 0.06 -0.04 1.46 1.33 1droA8 LYS 48 HD2 0.02 -0.01 -0.02 -0.04 1.69 1.64 1droA8 LYS 48 HD3 -0.03 0.03 -0.02 -0.04 1.68 1.62 1droA8 LYS 48 HE2 -0.11 -0.04 0.02 -0.04 2.99 2.82 1droA8 LYS 48 HE3 0.17 -0.05 0.01 -0.04 2.99 3.07 1droA8 ASP 49 H 0.02 -0.05 -0.10 -0.55 8.40 7.72 1droA8 ASP 49 HA 0.22 0.24 0.31 -0.75 4.63 4.64 1droA8 ASP 49 HB2 0.09 -0.01 -0.26 -0.04 2.71 2.48 1droA8 ASP 49 HB3 0.09 -0.06 0.06 -0.04 2.70 2.75 1droA8 GLN 50 H 0.09 0.23 0.05 -0.55 8.47 8.30 1droA8 GLN 50 HA 0.20 0.19 0.75 -0.75 4.36 4.74 1droA8 GLN 50 HB2 0.07 0.01 0.17 -0.04 2.15 2.36 1droA8 GLN 50 HB3 0.08 0.07 0.16 -0.04 2.02 2.29 1droA8 GLN 50 HG2 0.07 0.09 -0.03 -0.04 2.40 2.48 1droA8 GLN 50 HG3 0.05 -0.03 -0.10 -0.04 2.39 2.26 1droA8 GLN 50 HE21 0.01 0.04 -0.02 -0.04 6.97 6.97 1droA8 GLN 50 HE22 0.01 0.00 -0.00 -0.04 7.69 7.65 1droA8 LYS 51 H 0.14 0.28 -0.58 -0.55 8.42 7.70 1droA8 LYS 51 HA 0.09 0.29 0.65 -0.75 4.32 4.59 1droA8 LYS 51 HB2 0.10 0.08 0.04 -0.04 1.87 2.06 1droA8 LYS 51 HB3 0.09 0.10 -0.03 -0.04 1.79 1.92 1droA8 LYS 51 HG2 0.11 -0.02 0.01 -0.04 1.46 1.52 1droA8 LYS 51 HG3 0.15 0.00 0.14 -0.04 1.46 1.71 1droA8 LYS 51 HD2 0.31 -0.05 0.19 -0.04 1.69 2.09 1droA8 LYS 51 HD3 0.19 -0.03 -0.04 -0.04 1.68 1.76 1droA8 LYS 51 HE2 0.13 0.08 0.01 -0.04 2.99 3.16 1droA8 LYS 51 HE3 0.23 0.05 0.06 -0.04 2.99 3.29 1droA8 GLY 52 H 0.14 0.07 0.01 -0.55 8.43 8.10 1droA8 GLY 52 HA2 0.08 0.07 0.43 -0.51 4.01 4.08 1droA8 GLY 52 HA3 0.12 0.02 0.04 -0.51 4.01 3.69 1droA8 TYR 53 H 0.28 -0.20 -0.25 -0.55 8.29 7.57 1droA8 TYR 53 HA -0.00 0.21 0.25 -0.75 4.56 4.27 1droA8 TYR 53 HB2 0.07 -0.20 0.16 -0.04 3.06 3.05 1droA8 TYR 53 HB3 -0.02 0.03 -0.14 -0.04 2.98 2.81 1droA8 TYR 53 HD2 -0.08 -0.04 -0.03 -0.04 7.15 6.95 1droA8 TYR 53 HE2 -0.46 0.04 -0.08 -0.04 6.85 6.31 1droA8 LYS 54 H 0.15 -0.10 -0.90 -0.55 8.42 7.02 1droA8 LYS 54 HA 0.04 -0.01 0.38 -0.75 4.32 3.97 1droA8 LYS 54 HB2 0.07 0.19 0.19 -0.04 1.87 2.28 1droA8 LYS 54 HB3 0.04 -0.07 -0.01 -0.04 1.79 1.71 1droA8 LYS 54 HG2 0.06 -0.08 0.14 -0.04 1.46 1.54 1droA8 LYS 54 HG3 0.04 -0.08 0.11 -0.04 1.46 1.50 1droA8 LYS 54 HD2 0.02 0.04 -0.01 -0.04 1.69 1.70 1droA8 LYS 54 HD3 0.02 -0.04 0.03 -0.04 1.68 1.65 1droA8 LYS 54 HE2 0.02 -0.03 0.03 -0.04 2.99 2.97 1droA8 LYS 54 HE3 0.02 -0.01 -0.00 -0.04 2.99 2.96 1droA8 SER 55 H 0.05 0.28 -0.18 -0.55 8.46 8.07 1droA8 SER 55 HA 0.01 -0.00 0.30 -0.75 4.49 4.04 1droA8 SER 55 HB2 0.02 -0.01 0.13 -0.04 3.95 4.06 1droA8 SER 55 HB3 0.02 -0.05 0.06 -0.04 3.93 3.92 1droA8 ASN 56 H 0.02 0.56 0.02 -0.55 8.53 8.59 1droA8 ASN 56 HA -0.03 0.24 0.96 -0.75 4.76 5.18 1droA8 ASN 56 HB2 0.00 -0.13 0.12 -0.04 2.88 2.83 1droA8 ASN 56 HB3 -0.01 -0.04 0.06 -0.04 2.79 2.76 1droA8 ASN 56 HD21 -0.01 -0.01 -0.01 -0.04 7.03 6.96 1droA8 ASN 56 HD22 -0.00 -0.03 -0.06 -0.04 7.74 7.61 1droA8 PRO 57 HA -0.23 0.12 0.37 -0.51 4.44 4.20 1droA8 PRO 57 HB2 -0.15 -0.00 0.09 -0.04 2.28 2.18 1droA8 PRO 57 HB3 -0.24 0.06 0.12 -0.04 2.02 1.92 1droA8 PRO 57 HG2 -0.07 -0.04 0.01 -0.04 2.03 1.88 1droA8 PRO 57 HG3 -0.09 0.04 0.06 -0.04 2.03 1.99 1droA8 PRO 57 HD2 -0.05 0.04 0.26 -0.04 3.68 3.88 1droA8 PRO 57 HD3 -0.09 0.27 0.13 -0.04 3.65 3.93 1droA8 GLU 58 H -0.02 0.01 -0.63 -0.55 8.60 7.41 1droA8 GLU 58 HA -0.00 0.19 0.85 -0.75 4.29 4.57 1droA8 GLU 58 HB2 0.00 -0.02 -0.04 -0.04 2.09 2.00 1droA8 GLU 58 HB3 -0.01 0.02 0.04 -0.04 1.99 2.01 1droA8 GLU 58 HG2 -0.02 0.02 -0.03 -0.04 2.34 2.27 1droA8 GLU 58 HG3 -0.01 -0.05 -0.01 -0.04 2.34 2.24 1droA8 LEU 59 H 0.02 0.13 0.00 -0.55 8.37 7.98 1droA8 LEU 59 HA 0.04 0.13 0.91 -0.75 4.35 4.67 1droA8 LEU 59 HB2 0.03 0.04 0.09 -0.04 1.64 1.76 1droA8 LEU 59 HB3 0.02 -0.01 0.09 -0.04 1.64 1.70 1droA8 LEU 59 HG 0.01 0.00 -0.00 -0.04 1.64 1.61 1droA8 LEU 59 HD13 -0.01 -0.00 0.01 -0.04 0.93 0.89 1droA8 LEU 59 HD23 0.01 0.04 -0.32 -0.04 0.89 0.57 1droA8 THR 60 H 0.06 0.16 0.14 -0.55 8.28 8.08 1droA8 THR 60 HA 0.19 -0.12 0.48 -0.75 4.39 4.19 1droA8 THR 60 HB 0.30 -0.16 0.23 -0.04 4.32 4.65 1droA8 THR 60 HG23 0.31 0.13 -0.31 -0.04 1.22 1.30 1droA8 PHE 61 H 0.29 0.03 0.15 -0.55 8.34 8.26 1droA8 PHE 61 HA 0.01 0.02 0.52 -0.75 4.62 4.41 1droA8 PHE 61 HB2 0.02 0.03 0.13 -0.04 3.15 3.29 1droA8 PHE 61 HB3 0.03 -0.30 0.20 -0.04 3.06 2.95 1droA8 PHE 61 HD2 -0.00 -0.06 -0.18 -0.04 7.28 7.00 1droA8 PHE 61 HE2 -0.03 0.05 -0.09 -0.04 7.38 7.27 1droA8 PHE 61 HZ -0.25 -0.04 -0.07 -0.04 7.32 6.92 1droA8 ARG 62 H -0.21 0.04 0.16 -0.55 8.46 7.89 1droA8 ARG 62 HA -0.33 -0.01 0.33 -0.75 4.34 3.58 1droA8 ARG 62 HB2 -0.32 -0.01 0.12 -0.04 1.90 1.65 1droA8 ARG 62 HB3 -0.28 0.03 0.03 -0.04 1.80 1.54 1droA8 ARG 62 HG2 -0.13 0.03 0.07 -0.04 1.67 1.61 1droA8 ARG 62 HG3 -0.12 -0.01 0.13 -0.04 1.67 1.64 1droA8 ARG 62 HD2 -0.09 -0.01 0.05 -0.04 3.22 3.13 1droA8 ARG 62 HD3 -0.07 0.02 0.03 -0.04 3.22 3.16 1droA8 GLY 63 H -0.42 -0.01 0.19 -0.55 8.43 7.64 1droA8 GLY 63 HA2 -0.64 -0.02 0.29 -0.51 4.01 3.13 1droA8 GLY 63 HA3 -0.99 0.16 0.80 -0.51 4.01 3.47 1droA8 GLU 64 H -0.35 -0.21 0.08 -0.55 8.60 7.57 1droA8 GLU 64 HA 0.08 0.14 0.21 -0.75 4.29 3.96 1droA8 GLU 64 HB2 0.04 -0.02 0.15 -0.04 2.09 2.22 1droA8 GLU 64 HB3 -0.04 0.14 -0.26 -0.04 1.99 1.78 1droA8 GLU 64 HG2 -0.17 -0.22 0.13 -0.04 2.34 2.04 1droA8 GLU 64 HG3 -0.07 0.11 0.11 -0.04 2.34 2.46 1droA8 PRO 65 HA 0.13 0.08 0.29 -0.51 4.44 4.43 1droA8 PRO 65 HB2 0.01 -0.06 0.14 -0.04 2.28 2.33 1droA8 PRO 65 HB3 0.05 0.06 0.20 -0.04 2.02 2.29 1droA8 PRO 65 HG2 0.01 -0.07 0.17 -0.04 2.03 2.11 1droA8 PRO 65 HG3 0.05 0.21 0.21 -0.04 2.03 2.46 1droA8 PRO 65 HD2 -0.02 -0.06 0.22 -0.04 3.68 3.78 1droA8 PRO 65 HD3 0.07 0.10 0.13 -0.04 3.65 3.92 1droA8 SER 66 H 0.07 0.09 0.17 -0.55 8.46 8.25 1droA8 SER 66 HA 0.20 0.25 0.92 -0.75 4.49 5.11 1droA8 SER 66 HB2 0.10 -0.13 -0.02 -0.04 3.95 3.86 1droA8 SER 66 HB3 0.10 0.06 0.19 -0.04 3.93 4.24 1droA8 TYR 67 H 0.18 0.30 0.36 -0.55 8.29 8.58 1droA8 TYR 67 HA 0.11 0.16 0.83 -0.75 4.56 4.91 1droA8 TYR 67 HB2 0.07 -0.10 0.12 -0.04 3.06 3.10 1droA8 TYR 67 HB3 0.11 -0.01 0.03 -0.04 2.98 3.07 1droA8 TYR 67 HD2 0.33 0.09 0.01 -0.04 7.15 7.54 1droA8 TYR 67 HE2 0.32 0.03 -0.04 -0.04 6.85 7.11 1droA8 ASP 68 H 0.16 0.16 0.08 -0.55 8.40 8.26 1droA8 ASP 68 HA 0.07 0.30 1.03 -0.75 4.63 5.28 1droA8 ASP 68 HB2 0.07 0.01 0.02 -0.04 2.71 2.78 1droA8 ASP 68 HB3 0.06 -0.04 0.25 -0.04 2.70 2.93 1droA8 LEU 69 H 0.05 0.23 -0.20 -0.55 8.37 7.90 1droA8 LEU 69 HA 0.03 0.00 0.70 -0.75 4.35 4.33 1droA8 LEU 69 HB2 0.01 0.44 0.29 -0.04 1.64 2.34 1droA8 LEU 69 HB3 0.06 -0.18 0.14 -0.04 1.64 1.62 1droA8 LEU 69 HG 0.10 -0.18 -0.16 -0.04 1.64 1.35 1droA8 LEU 69 HD13 -0.38 0.03 -0.22 -0.04 0.93 0.33 1droA8 LEU 69 HD23 0.19 -0.02 -0.05 -0.04 0.89 0.96 1droA8 GLN 70 H 0.03 0.27 -0.12 -0.55 8.47 8.10 1droA8 GLN 70 HA 0.02 0.44 0.70 -0.75 4.36 4.77 1droA8 GLN 70 HB2 0.02 -0.09 0.07 -0.04 2.15 2.11 1droA8 GLN 70 HB3 0.02 0.09 -0.03 -0.04 2.02 2.06 1droA8 GLN 70 HG2 0.02 0.08 -0.14 -0.04 2.40 2.32 1droA8 GLN 70 HG3 0.02 -0.03 -0.01 -0.04 2.39 2.33 1droA8 GLN 70 HE21 0.02 -0.01 -0.01 -0.04 6.97 6.93 1droA8 GLN 70 HE22 0.02 -0.04 0.00 -0.04 7.69 7.63 1droA8 ASN 71 H 0.03 -0.17 -0.44 -0.55 8.53 7.39 1droA8 ASN 71 HA 0.02 0.14 0.82 -0.75 4.76 4.98 1droA8 ASN 71 HB2 0.02 -0.14 0.16 -0.04 2.88 2.88 1droA8 ASN 71 HB3 0.02 -0.07 0.05 -0.04 2.79 2.75 1droA8 ASN 71 HD21 0.02 -0.08 0.20 -0.04 7.03 7.14 1droA8 ASN 71 HD22 0.02 0.03 0.07 -0.04 7.74 7.82 1droA8 ALA 72 H 0.04 0.01 -0.01 -0.55 8.40 7.90 1droA8 ALA 72 HA 0.05 -0.02 0.28 -0.75 4.34 3.90 1droA8 ALA 72 HB3 0.10 -0.06 -0.20 -0.04 1.41 1.22 1droA8 ALA 73 H 0.06 0.42 0.13 -0.55 8.40 8.46 1droA8 ALA 73 HA 0.03 0.28 0.81 -0.75 4.34 4.71 1droA8 ALA 73 HB3 0.03 0.00 0.14 -0.04 1.41 1.54 1droA8 ILE 74 H 0.03 0.26 0.23 -0.55 8.25 8.22 1droA8 ILE 74 HA 0.05 0.12 0.74 -0.75 4.18 4.33 1droA8 ILE 74 HB 0.04 0.01 -0.17 -0.04 1.89 1.72 1droA8 ILE 74 HG12 0.06 -0.04 -0.09 -0.04 1.49 1.38 1droA8 ILE 74 HG13 0.06 0.21 0.02 -0.04 1.21 1.45 1droA8 ILE 74 HG23 0.03 -0.02 -0.15 -0.04 0.93 0.75 1droA8 ILE 74 HD13 0.06 -0.04 -0.38 -0.04 0.88 0.47 1droA8 GLU 75 H 0.03 0.72 0.39 -0.55 8.60 9.19 1droA8 GLU 75 HA 0.02 0.06 0.40 -0.75 4.29 4.01 1droA8 GLU 75 HB2 0.01 0.16 0.18 -0.04 2.09 2.39 1droA8 GLU 75 HB3 0.00 -0.06 -0.19 -0.04 1.99 1.71 1droA8 GLU 75 HG2 -0.00 0.08 -0.26 -0.04 2.34 2.12 1droA8 GLU 75 HG3 -0.00 -0.00 0.10 -0.04 2.34 2.40 1droA8 ILE 76 H 0.01 0.20 0.20 -0.55 8.25 8.11 1droA8 ILE 76 HA 0.02 0.12 1.06 -0.75 4.18 4.63 1droA8 ILE 76 HB 0.01 0.07 0.09 -0.04 1.89 2.02 1droA8 ILE 76 HG12 0.03 0.01 -0.02 -0.04 1.49 1.47 1droA8 ILE 76 HG13 0.03 -0.04 -0.20 -0.04 1.21 0.96 1droA8 ILE 76 HG23 0.02 0.06 0.09 -0.04 0.93 1.06 1droA8 ILE 76 HD13 0.02 -0.01 -0.03 -0.04 0.88 0.82 1droA8 ALA 77 H 0.03 0.35 0.18 -0.55 8.40 8.41 1droA8 ALA 77 HA 0.03 0.01 0.42 -0.75 4.34 4.06 1droA8 ALA 77 HB3 0.05 -0.05 0.10 -0.04 1.41 1.48 1droA8 SER 78 H 0.02 -0.17 0.14 -0.55 8.46 7.91 1droA8 SER 78 HA -0.02 0.19 0.65 -0.75 4.49 4.55 1droA8 SER 78 HB2 -0.01 0.21 -0.36 -0.04 3.95 3.75 1droA8 SER 78 HB3 -0.02 -0.08 -0.02 -0.04 3.93 3.76 1droA8 ASP 79 H -0.03 -0.03 0.20 -0.55 8.40 8.00 1droA8 ASP 79 HA -0.05 0.27 0.68 -0.75 4.63 4.77 1droA8 ASP 79 HB2 -0.08 0.00 0.08 -0.04 2.71 2.67 1droA8 ASP 79 HB3 -0.17 -0.05 0.03 -0.04 2.70 2.48 1droA8 TYR 80 H 0.04 -0.18 -0.02 -0.55 8.29 7.58 1droA8 TYR 80 HA -0.06 0.14 0.27 -0.75 4.56 4.15 1droA8 TYR 80 HB2 -0.07 0.04 -0.16 -0.04 3.06 2.82 1droA8 TYR 80 HB3 -0.09 -0.29 -0.11 -0.04 2.98 2.45 1droA8 TYR 80 HD2 -0.07 -0.06 0.03 -0.04 7.15 7.01 1droA8 TYR 80 HE2 -0.07 0.07 0.00 -0.04 6.85 6.80 1droA8 THR 81 H 0.28 -0.12 0.15 -0.55 8.28 8.04 1droA8 THR 81 HA 0.03 0.34 0.84 -0.75 4.39 4.84 1droA8 THR 81 HB 0.04 0.11 0.06 -0.04 4.32 4.49 1droA8 THR 81 HG23 0.05 0.04 -0.07 -0.04 1.22 1.20 1droA8 LYS 82 H 0.03 -0.04 0.20 -0.55 8.42 8.06 1droA8 LYS 82 HA 0.04 0.31 0.82 -0.75 4.32 4.73 1droA8 LYS 82 HB2 -0.22 0.03 0.04 -0.04 1.87 1.68 1droA8 LYS 82 HB3 -0.08 0.12 0.08 -0.04 1.79 1.87 1droA8 LYS 82 HG2 -0.06 0.11 0.04 -0.04 1.46 1.51 1droA8 LYS 82 HG3 -0.01 -0.03 0.06 -0.04 1.46 1.44 1droA8 LYS 82 HD2 0.03 -0.20 0.17 -0.04 1.69 1.64 1droA8 LYS 82 HD3 -0.27 0.04 0.09 -0.04 1.68 1.50 1droA8 LYS 82 HE2 -0.04 0.05 0.03 -0.04 2.99 2.98 1droA8 LYS 82 HE3 -0.02 0.06 0.03 -0.04 2.99 3.02 1droA8 LYS 83 H -0.41 0.03 0.12 -0.55 8.42 7.61 1droA8 LYS 83 HA -0.30 0.22 0.52 -0.75 4.32 4.00 1droA8 LYS 83 HB2 -1.52 -0.05 0.03 -0.04 1.87 0.30 1droA8 LYS 83 HB3 -0.65 0.06 0.11 -0.04 1.79 1.26 1droA8 LYS 83 HG2 -0.95 0.08 -0.01 -0.04 1.46 0.53 1droA8 LYS 83 HG3 -1.09 -0.06 0.08 -0.04 1.46 0.35 1droA8 LYS 83 HD2 -1.25 0.02 0.01 -0.04 1.69 0.44 1droA8 LYS 83 HD3 -1.53 0.01 -0.00 -0.04 1.68 0.12 1droA8 LYS 83 HE2 -2.41 0.02 -0.02 -0.04 2.99 0.53 1droA8 LYS 83 HE3 -0.94 0.01 -0.01 -0.04 2.99 2.01 1droA8 LYS 84 H -0.05 -0.02 -0.97 -0.55 8.42 6.83 1droA8 LYS 84 HA -0.03 0.01 0.49 -0.75 4.32 4.04 1droA8 LYS 84 HB2 0.00 -0.11 -0.52 -0.04 1.87 1.20 1droA8 LYS 84 HB3 -0.10 -0.01 -0.63 -0.04 1.79 1.01 1droA8 LYS 84 HG2 -0.28 0.06 -0.13 -0.04 1.46 1.07 1droA8 LYS 84 HG3 -0.30 -0.02 0.06 -0.04 1.46 1.16 1droA8 LYS 84 HD2 -0.07 -0.09 -0.15 -0.04 1.69 1.34 1droA8 LYS 84 HD3 -0.05 0.25 -0.27 -0.04 1.68 1.58 1droA8 LYS 84 HE2 -0.10 -0.06 -0.03 -0.04 2.99 2.76 1droA8 LYS 84 HE3 -0.05 -0.01 0.01 -0.04 2.99 2.90 1droA8 HIS 85 H 0.01 0.07 -0.98 -0.55 8.41 6.97 1droA8 HIS 85 HA 0.02 0.21 0.64 -0.75 4.63 4.75 1droA8 HIS 85 HB2 -0.02 0.07 0.05 -0.04 3.26 3.33 1droA8 HIS 85 HB3 0.02 -0.06 0.15 -0.04 3.20 3.26 1droA8 HIS 85 HD2 -0.03 0.16 -0.12 -0.04 6.97 6.93 1droA8 HIS 85 HE1 0.01 -0.02 -0.04 -0.04 7.75 7.65 1droA8 VAL 86 H 0.04 0.14 -0.18 -0.55 8.24 7.68 1droA8 VAL 86 HA 0.09 0.36 1.06 -0.75 4.13 4.88 1droA8 VAL 86 HB 0.11 -0.06 0.01 -0.04 2.12 2.13 1droA8 VAL 86 HG13 0.18 -0.02 -0.04 -0.04 0.97 1.05 1droA8 VAL 86 HG23 0.45 -0.02 -0.27 -0.04 0.95 1.06 1droA8 LEU 87 H 0.04 0.46 0.42 -0.55 8.37 8.75 1droA8 LEU 87 HA 0.04 0.20 0.97 -0.75 4.35 4.81 1droA8 LEU 87 HB2 0.07 0.03 0.08 -0.04 1.64 1.78 1droA8 LEU 87 HB3 0.08 0.04 0.02 -0.04 1.64 1.73 1droA8 LEU 87 HG -0.01 -0.06 0.11 -0.04 1.64 1.65 1droA8 LEU 87 HD13 0.19 -0.00 -0.59 -0.04 0.93 0.48 1droA8 LEU 87 HD23 0.17 -0.05 0.08 -0.04 0.89 1.04 1droA8 ARG 88 H 0.03 0.42 0.28 -0.55 8.46 8.64 1droA8 ARG 88 HA 0.02 0.36 0.88 -0.75 4.34 4.84 1droA8 ARG 88 HB2 -0.07 -0.04 -0.21 -0.04 1.90 1.54 1droA8 ARG 88 HB3 -0.06 -0.09 -0.40 -0.04 1.80 1.21 1droA8 ARG 88 HG2 0.00 0.24 0.09 -0.04 1.67 1.97 1droA8 ARG 88 HG3 -0.03 -0.01 -0.27 -0.04 1.67 1.32 1droA8 ARG 88 HD2 -0.03 -0.09 -0.27 -0.04 3.22 2.79 1droA8 ARG 88 HD3 -0.01 0.01 -0.50 -0.04 3.22 2.68 1droA8 VAL 89 H 0.14 0.36 0.18 -0.55 8.24 8.36 1droA8 VAL 89 HA 0.09 0.23 1.02 -0.75 4.13 4.71 1droA8 VAL 89 HB 0.09 0.11 0.16 -0.04 2.12 2.45 1droA8 VAL 89 HG13 0.16 -0.04 -0.05 -0.04 0.97 1.01 1droA8 VAL 89 HG23 0.18 0.01 -0.10 -0.04 0.95 1.00 1droA8 LYS 90 H 0.09 0.39 -0.11 -0.55 8.42 8.23 1droA8 LYS 90 HA 0.08 0.27 1.00 -0.75 4.32 4.91 1droA8 LYS 90 HB2 0.02 -0.03 -0.26 -0.04 1.87 1.57 1droA8 LYS 90 HB3 0.03 -0.06 0.00 -0.04 1.79 1.72 1droA8 LYS 90 HG2 0.03 0.22 -0.14 -0.04 1.46 1.52 1droA8 LYS 90 HG3 0.01 -0.04 -0.08 -0.04 1.46 1.30 1droA8 LYS 90 HD2 0.02 -0.10 -0.04 -0.04 1.69 1.53 1droA8 LYS 90 HD3 0.02 0.17 -0.13 -0.04 1.68 1.69 1droA8 LYS 90 HE2 0.01 0.02 -0.05 -0.04 2.99 2.92 1droA8 LYS 90 HE3 0.00 -0.05 -0.06 -0.04 2.99 2.84 1droA8 LEU 91 H 0.12 0.35 0.04 -0.55 8.37 8.34 1droA8 LEU 91 HA 0.07 0.08 0.56 -0.75 4.35 4.31 1droA8 LEU 91 HB2 0.08 0.07 0.08 -0.04 1.64 1.82 1droA8 LEU 91 HB3 0.03 -0.26 0.10 -0.04 1.64 1.47 1droA8 LEU 91 HG 0.25 0.09 0.01 -0.04 1.64 1.95 1droA8 LEU 91 HD13 -0.04 -0.00 0.02 -0.04 0.93 0.87 1droA8 LEU 91 HD23 0.06 0.02 0.13 -0.04 0.89 1.07 1droA8 ALA 92 H 0.02 0.13 0.12 -0.55 8.40 8.13 1droA8 ALA 92 HA 0.01 0.23 0.65 -0.75 4.34 4.48 1droA8 ALA 92 HB3 0.01 0.04 0.06 -0.04 1.41 1.48 1droA8 ASN 93 H -0.00 0.00 -0.03 -0.55 8.53 7.96 1droA8 ASN 93 HA -0.01 0.16 0.39 -0.75 4.76 4.54 1droA8 ASN 93 HB2 -0.03 0.07 0.10 -0.04 2.88 2.98 1droA8 ASN 93 HB3 -0.03 0.00 0.11 -0.04 2.79 2.83 1droA8 ASN 93 HD21 -0.07 0.00 -0.12 -0.04 7.03 6.81 1droA8 ASN 93 HD22 -0.04 0.11 -0.22 -0.04 7.74 7.56 1droA8 GLY 94 H -0.00 0.05 -0.69 -0.55 8.43 7.24 1droA8 GLY 94 HA2 0.01 0.11 0.17 -0.51 4.01 3.78 1droA8 GLY 94 HA3 -0.00 0.18 0.75 -0.51 4.01 4.42 1droA8 ALA 95 H -0.04 0.01 -0.26 -0.55 8.40 7.56 1droA8 ALA 95 HA -0.14 -0.08 0.35 -0.75 4.34 3.73 1droA8 ALA 95 HB3 -0.13 0.02 -0.01 -0.04 1.41 1.25 1droA8 LEU 96 H -0.28 0.04 0.04 -0.55 8.37 7.63 1droA8 LEU 96 HA -0.09 0.35 0.64 -0.75 4.35 4.49 1droA8 LEU 96 HB2 0.11 0.09 -0.12 -0.04 1.64 1.68 1droA8 LEU 96 HB3 0.20 -0.11 -0.16 -0.04 1.64 1.53 1droA8 LEU 96 HG 0.01 0.11 0.02 -0.04 1.64 1.73 1droA8 LEU 96 HD13 -0.06 0.02 -0.09 -0.04 0.93 0.76 1droA8 LEU 96 HD23 -0.07 -0.02 -0.24 -0.04 0.89 0.52 1droA8 PHE 97 H 0.12 0.57 0.07 -0.55 8.34 8.54 1droA8 PHE 97 HA 0.03 0.10 0.77 -0.75 4.62 4.77 1droA8 PHE 97 HB2 0.02 -0.07 0.08 -0.04 3.15 3.14 1droA8 PHE 97 HB3 -0.00 0.10 -0.04 -0.04 3.06 3.07 1droA8 PHE 97 HD2 0.15 0.09 -0.11 -0.04 7.28 7.37 1droA8 PHE 97 HE2 0.44 0.01 -0.14 -0.04 7.38 7.65 1droA8 PHE 97 HZ 0.27 -0.03 -0.12 -0.04 7.32 7.40 1droA8 LEU 98 H -0.07 0.09 -0.03 -0.55 8.37 7.81 1droA8 LEU 98 HA -0.14 0.34 0.92 -0.75 4.35 4.72 1droA8 LEU 98 HB2 -1.32 -0.07 0.04 -0.04 1.64 0.25 1droA8 LEU 98 HB3 -0.65 0.02 -0.00 -0.04 1.64 0.96 1droA8 LEU 98 HG -0.38 -0.04 -0.14 -0.04 1.64 1.04 1droA8 LEU 98 HD13 -1.56 0.00 -0.06 -0.04 0.93 -0.73 1droA8 LEU 98 HD23 -0.04 0.02 -0.16 -0.04 0.89 0.66 1droA8 LEU 99 H -0.05 0.47 0.35 -0.55 8.37 8.60 1droA8 LEU 99 HA -0.22 0.14 0.92 -0.75 4.35 4.45 1droA8 LEU 99 HB2 -0.33 -0.09 0.10 -0.04 1.64 1.27 1droA8 LEU 99 HB3 -0.85 -0.01 -0.05 -0.04 1.64 0.69 1droA8 LEU 99 HG -0.10 0.12 -0.14 -0.04 1.64 1.48 1droA8 LEU 99 HD13 -0.30 -0.02 -0.16 -0.04 0.93 0.41 1droA8 LEU 99 HD23 -0.16 -0.10 -0.76 -0.04 0.89 -0.17 1droA8 GLN 100 H 0.01 0.66 0.12 -0.55 8.47 8.71 1droA8 GLN 100 HA 0.04 0.19 0.97 -0.75 4.36 4.81 1droA8 GLN 100 HB2 0.12 -0.06 0.05 -0.04 2.15 2.22 1droA8 GLN 100 HB3 0.06 0.08 0.33 -0.04 2.02 2.44 1droA8 GLN 100 HG2 -0.10 -0.05 -0.04 -0.04 2.40 2.17 1droA8 GLN 100 HG3 -0.04 0.11 -0.06 -0.04 2.39 2.36 1droA8 GLN 100 HE21 -0.13 0.03 -0.08 -0.04 6.97 6.74 1droA8 GLN 100 HE22 -0.26 -0.14 -0.32 -0.04 7.69 6.93 1droA8 ALA 101 H 0.01 0.28 0.07 -0.55 8.40 8.22 1droA8 ALA 101 HA -0.01 0.09 0.27 -0.75 4.34 3.93 1droA8 ALA 101 HB3 0.28 -0.03 -0.03 -0.04 1.41 1.59 1droA8 HIS 102 H 0.20 0.10 0.18 -0.55 8.41 8.34 1droA8 HIS 102 HA 0.02 0.25 0.57 -0.75 4.63 4.70 1droA8 HIS 102 HB2 0.07 0.01 0.23 -0.04 3.26 3.53 1droA8 HIS 102 HB3 0.05 0.03 0.03 -0.04 3.20 3.27 1droA8 HIS 102 HD2 -0.00 0.02 0.10 -0.04 6.97 7.04 1droA8 HIS 102 HE1 0.03 0.01 0.00 -0.04 7.75 7.74 1droA8 ASP 103 H 0.19 -0.06 0.09 -0.55 8.40 8.08 1droA8 ASP 103 HA 0.07 0.30 0.49 -0.75 4.63 4.73 1droA8 ASP 103 HB2 0.10 -0.42 0.15 -0.04 2.71 2.50 1droA8 ASP 103 HB3 0.06 0.15 0.13 -0.04 2.70 3.01 1droA8 ASP 104 H 0.13 -0.06 -0.17 -0.55 8.40 7.75 1droA8 ASP 104 HA 0.09 0.07 0.32 -0.75 4.63 4.35 1droA8 ASP 104 HB2 0.02 0.16 -0.14 -0.04 2.71 2.70 1droA8 ASP 104 HB3 0.03 0.08 0.26 -0.04 2.70 3.04 1droA8 THR 105 H 0.07 0.20 -0.66 -0.55 8.28 7.34 1droA8 THR 105 HA 0.06 0.24 0.79 -0.75 4.39 4.73 1droA8 THR 105 HB 0.05 0.00 0.06 -0.04 4.32 4.39 1droA8 THR 105 HG23 0.04 0.02 -0.11 -0.04 1.22 1.13 1droA8 GLU 106 H 0.12 -0.04 -0.01 -0.55 8.60 8.13 1droA8 GLU 106 HA 0.12 0.24 0.62 -0.75 4.29 4.52 1droA8 GLU 106 HB2 0.07 0.18 0.07 -0.04 2.09 2.37 1droA8 GLU 106 HB3 0.13 -0.03 0.12 -0.04 1.99 2.17 1droA8 GLU 106 HG2 0.31 -0.31 -0.03 -0.04 2.34 2.27 1droA8 GLU 106 HG3 0.58 0.06 -0.47 -0.04 2.34 2.47 1droA8 MET 107 H 0.20 -0.18 -0.28 -0.55 8.47 7.66 1droA8 MET 107 HA 0.35 0.06 0.46 -0.75 4.52 4.64 1droA8 MET 107 HB2 0.15 -0.15 0.06 -0.04 2.15 2.17 1droA8 MET 107 HB3 0.13 0.22 0.08 -0.04 2.03 2.42 1droA8 MET 107 HG2 0.14 0.01 -0.21 -0.04 2.63 2.52 1droA8 MET 107 HG3 0.12 0.02 0.15 -0.04 2.56 2.81 1droA8 MET 107 HE3 0.05 -0.04 0.04 -0.04 2.10 2.10 1droA8 SER 108 H 0.13 0.28 -0.40 -0.55 8.46 7.92 1droA8 SER 108 HA 0.10 0.10 0.45 -0.75 4.49 4.39 1droA8 SER 108 HB2 0.07 0.14 0.13 -0.04 3.95 4.25 1droA8 SER 108 HB3 0.05 0.05 0.02 -0.04 3.93 4.00 1droA8 GLN 109 H 0.06 0.33 -0.19 -0.55 8.47 8.12 1droA8 GLN 109 HA -0.08 0.04 0.38 -0.75 4.36 3.94 1droA8 GLN 109 HB2 0.01 -0.08 0.20 -0.04 2.15 2.23 1droA8 GLN 109 HB3 -0.28 0.04 0.01 -0.04 2.02 1.75 1droA8 GLN 109 HG2 0.01 0.09 0.13 -0.04 2.40 2.59 1droA8 GLN 109 HG3 0.02 -0.04 0.03 -0.04 2.39 2.36 1droA8 GLN 109 HE21 0.00 -0.01 0.01 -0.04 6.97 6.93 1droA8 GLN 109 HE22 -0.01 0.01 -0.00 -0.04 7.69 7.65 1droA8 TRP 110 H 0.19 0.48 -0.56 -0.55 7.97 7.54 1droA8 TRP 110 HA -0.16 0.03 0.44 -0.75 4.62 4.18 1droA8 TRP 110 HB2 0.05 0.23 0.16 -0.04 3.23 3.64 1droA8 TRP 110 HB3 0.04 -0.04 -0.08 -0.04 3.23 3.11 1droA8 TRP 110 HD1 0.12 -0.12 -0.33 -0.04 7.22 6.85 1droA8 TRP 110 HE1 0.08 -0.09 -0.16 -0.04 10.20 9.98 1droA8 TRP 110 HE3 0.07 -0.05 -0.04 -0.04 7.59 7.52 1droA8 TRP 110 HZ2 0.02 -0.08 -0.06 -0.04 7.44 7.29 1droA8 TRP 110 HZ3 0.05 0.27 -0.09 -0.04 7.13 7.33 1droA8 TRP 110 HH2 0.03 0.16 -0.26 -0.04 7.19 7.07 1droA8 VAL 111 H 0.22 0.42 -0.12 -0.55 8.24 8.20 1droA8 VAL 111 HA 0.12 -0.03 0.38 -0.75 4.13 3.84 1droA8 VAL 111 HB 0.11 0.08 0.15 -0.04 2.12 2.42 1droA8 VAL 111 HG13 0.05 0.08 -0.02 -0.04 0.97 1.04 1droA8 VAL 111 HG23 0.06 -0.02 -0.01 -0.04 0.95 0.93 1droA8 THR 112 H 0.04 0.63 -0.08 -0.55 8.28 8.32 1droA8 THR 112 HA 0.01 0.02 0.48 -0.75 4.39 4.15 1droA8 THR 112 HB -0.04 0.03 -0.05 -0.04 4.32 4.22 1droA8 THR 112 HG23 -0.00 -0.01 -0.02 -0.04 1.22 1.15 1droA8 SER 113 H -0.08 0.61 -0.24 -0.55 8.46 8.20 1droA8 SER 113 HA -0.07 0.04 0.25 -0.75 4.49 3.96 1droA8 SER 113 HB2 -0.47 0.22 0.11 -0.04 3.95 3.77 1droA8 SER 113 HB3 -0.20 -0.13 -0.17 -0.04 3.93 3.40 1droA8 LEU 114 H 0.07 0.67 -0.17 -0.55 8.37 8.40 1droA8 LEU 114 HA 0.08 -0.21 0.64 -0.75 4.35 4.10 1droA8 LEU 114 HB2 0.11 0.19 0.13 -0.04 1.64 2.03 1droA8 LEU 114 HB3 0.09 -0.04 0.00 -0.04 1.64 1.65 1droA8 LEU 114 HG 0.31 0.19 -0.09 -0.04 1.64 2.01 1droA8 LEU 114 HD13 0.09 -0.02 -0.14 -0.04 0.93 0.82 1droA8 LEU 114 HD23 0.32 -0.20 0.06 -0.04 0.89 1.03 1droA8 LYS 115 H 0.04 0.44 -0.35 -0.55 8.42 7.99 1droA8 LYS 115 HA 0.03 -0.01 0.25 -0.75 4.32 3.84 1droA8 LYS 115 HB2 0.03 0.15 0.18 -0.04 1.87 2.18 1droA8 LYS 115 HB3 0.01 0.04 0.15 -0.04 1.79 1.95 1droA8 LYS 115 HG2 0.02 0.02 -0.10 -0.04 1.46 1.36 1droA8 LYS 115 HG3 0.02 -0.05 -0.02 -0.04 1.46 1.37 1droA8 LYS 115 HD2 0.02 -0.03 -0.04 -0.04 1.69 1.59 1droA8 LYS 115 HD3 0.02 -0.02 -0.04 -0.04 1.68 1.60 1droA8 LYS 115 HE2 0.01 0.04 -0.05 -0.04 2.99 2.95 1droA8 LYS 115 HE3 0.01 0.01 -0.07 -0.04 2.99 2.90 1droA8 ALA 116 H 0.01 0.41 -0.08 -0.55 8.40 8.19 1droA8 ALA 116 HA 0.01 0.04 0.36 -0.75 4.34 3.99 1droA8 ALA 116 HB3 -0.00 -0.00 0.04 -0.04 1.41 1.40 1droA8 GLN 117 H 0.02 0.11 -0.75 -0.55 8.47 7.31 1droA8 GLN 117 HA 0.01 0.10 0.41 -0.75 4.36 4.12 1droA8 GLN 117 HB2 0.03 0.04 0.34 -0.04 2.15 2.52 1droA8 GLN 117 HB3 0.02 -0.30 0.01 -0.04 2.02 1.71 1droA8 GLN 117 HG2 0.01 0.20 0.08 -0.04 2.40 2.65 1droA8 GLN 117 HG3 0.03 -0.21 0.07 -0.04 2.39 2.24 1droA8 GLN 117 HE21 0.01 0.16 0.10 -0.04 6.97 7.19 1droA8 GLN 117 HE22 0.00 0.08 -0.06 -0.04 7.69 7.67 1droA8 SER 118 H 0.03 0.58 0.06 -0.55 8.46 8.58 1droA8 SER 118 HA 0.02 0.22 -0.11 -0.75 4.49 3.86 1droA8 SER 118 HB2 0.05 -0.11 -0.07 -0.04 3.95 3.77 1droA8 SER 118 HB3 0.04 -0.01 0.02 -0.04 3.93 3.94 1droA8 ASP 119 H 0.02 0.07 -0.73 -0.55 8.40 7.22 1droA8 ASP 119 HA 0.02 0.28 0.93 -0.75 4.63 5.10 1droA8 ASP 119 HB2 0.01 -0.06 0.09 -0.04 2.71 2.72 1droA8 ASP 119 HB3 0.02 -0.06 -0.05 -0.04 2.70 2.57 1droA8 SER 120 H 0.01 0.14 0.23 -0.55 8.46 8.30 1droA8 SER 120 HA 0.01 0.23 0.96 -0.75 4.49 4.94 1droA8 SER 120 HB2 0.01 0.05 0.12 -0.04 3.95 4.10 1droA8 SER 120 HB3 0.01 -0.07 0.05 -0.04 3.93 3.89 1droA8 THR 121 H 0.01 0.24 0.18 -0.55 8.28 8.16 1droA8 THR 121 HA 0.01 -0.01 0.63 -0.75 4.39 4.27 1droA8 THR 121 HB 0.01 -0.04 0.04 -0.04 4.32 4.29 1droA8 THR 121 HG23 0.01 0.07 -0.39 -0.04 1.22 0.87 1droA8 ALA 122 H 0.01 0.10 0.06 -0.55 8.40 8.02 1droA8 ALA 122 HA 0.00 0.27 0.76 -0.75 4.34 4.62 1droA8 ALA 122 HB3 0.00 0.02 0.05 -0.04 1.41 1.44