============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. HIS 8 0.900 -12.665 10.048 16.133 -99.200 -91.000 PHE 9 1.000 -9.510 17.241 18.051 -99.200 -91.000 PHE 27 1.000 7.639 2.718 -8.803 -99.200 -91.000 PHE 37 1.000 3.772 -15.178 -3.953 -99.200 -91.000 PHE 44 1.000 5.156 0.721 -0.228 -99.200 -91.000 HIS 58 0.900 8.988 15.561 7.172 -99.200 -91.000 HIS 62 0.900 0.331 0.482 12.151 -99.200 -91.000 PHE 74 1.000 10.945 -4.354 8.234 -99.200 -91.000 TYR 83 0.840 9.985 9.263 0.664 -99.200 -91.000 TYR 87 0.840 4.210 -5.571 3.464 -99.200 -91.000 PHE 90 1.000 2.476 -11.079 11.225 -99.200 -91.000 HIS 95 0.900 -2.181 -8.465 4.896 -99.200 -91.000 TYR 101 0.840 5.663 13.636 1.674 -99.200 -91.000 PHE 111 1.000 -1.660 2.707 -1.606 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dibA8 GLY 1 HA2 -0.00 -0.01 0.15 -0.51 4.01 3.63 2dibA8 GLY 1 HA3 -0.00 -0.04 0.20 -0.51 4.01 3.66 2dibA8 SER 2 H -0.00 0.15 0.09 -0.55 8.46 8.15 2dibA8 SER 2 HA -0.00 0.18 0.86 -0.75 4.49 4.77 2dibA8 SER 2 HB2 -0.00 0.03 -0.02 -0.04 3.95 3.91 2dibA8 SER 2 HB3 -0.01 -0.02 -0.08 -0.04 3.93 3.79 2dibA8 SER 3 H -0.00 0.20 0.11 -0.55 8.46 8.22 2dibA8 SER 3 HA -0.01 0.17 0.94 -0.75 4.49 4.85 2dibA8 SER 3 HB2 -0.00 0.03 -0.11 -0.04 3.95 3.82 2dibA8 SER 3 HB3 -0.00 -0.01 0.10 -0.04 3.93 3.97 2dibA8 GLY 4 H -0.01 0.29 0.16 -0.55 8.43 8.33 2dibA8 GLY 4 HA2 -0.01 0.03 0.28 -0.51 4.01 3.81 2dibA8 GLY 4 HA3 -0.01 0.14 0.57 -0.51 4.01 4.20 2dibA8 SER 5 H -0.01 0.19 0.10 -0.55 8.46 8.19 2dibA8 SER 5 HA -0.02 0.19 0.98 -0.75 4.49 4.88 2dibA8 SER 5 HB2 -0.01 -0.01 0.18 -0.04 3.95 4.07 2dibA8 SER 5 HB3 -0.02 0.03 0.02 -0.04 3.93 3.92 2dibA8 SER 6 H -0.04 0.33 0.13 -0.55 8.46 8.34 2dibA8 SER 6 HA -0.09 0.11 0.52 -0.75 4.49 4.28 2dibA8 SER 6 HB2 -0.04 -0.04 -0.25 -0.04 3.95 3.58 2dibA8 SER 6 HB3 -0.08 -0.00 -0.01 -0.04 3.93 3.79 2dibA8 GLY 7 H -0.28 0.25 0.17 -0.55 8.43 8.03 2dibA8 GLY 7 HA2 -0.12 0.05 0.30 -0.51 4.01 3.73 2dibA8 GLY 7 HA3 -0.09 0.13 0.57 -0.51 4.01 4.11 2dibA8 HIS 8 H 0.00 0.25 0.12 -0.55 8.41 8.24 2dibA8 HIS 8 HA 0.05 0.09 0.67 -0.75 4.63 4.69 2dibA8 HIS 8 HB2 -0.06 -0.04 -0.04 -0.04 3.26 3.08 2dibA8 HIS 8 HB3 -0.13 0.09 -0.03 -0.04 3.20 3.09 2dibA8 HIS 8 HD2 0.03 -0.04 0.11 -0.04 6.97 7.02 2dibA8 HIS 8 HE1 -0.02 -0.02 -0.04 -0.04 7.75 7.63 2dibA8 PHE 9 H 0.36 0.12 0.10 -0.55 8.34 8.36 2dibA8 PHE 9 HA 0.03 0.10 0.50 -0.75 4.62 4.49 2dibA8 PHE 9 HB2 0.02 0.06 0.05 -0.04 3.15 3.23 2dibA8 PHE 9 HB3 0.02 -0.04 0.10 -0.04 3.06 3.10 2dibA8 PHE 9 HD2 0.03 0.07 -0.11 -0.04 7.28 7.22 2dibA8 PHE 9 HE2 0.01 -0.00 -0.05 -0.04 7.38 7.30 2dibA8 PHE 9 HZ 0.00 0.01 -0.03 -0.04 7.32 7.26 2dibA8 PRO 10 HA -0.12 0.05 0.43 -0.51 4.44 4.29 2dibA8 PRO 10 HB2 0.01 -0.01 -0.03 -0.04 2.28 2.21 2dibA8 PRO 10 HB3 -0.01 0.05 0.10 -0.04 2.02 2.12 2dibA8 PRO 10 HG2 0.08 0.00 0.15 -0.04 2.03 2.21 2dibA8 PRO 10 HG3 0.04 0.04 0.11 -0.04 2.03 2.17 2dibA8 PRO 10 HD2 0.16 0.04 0.24 -0.04 3.68 4.09 2dibA8 PRO 10 HD3 0.06 0.21 0.27 -0.04 3.65 4.16 2dibA8 ALA 11 H -0.16 0.19 0.14 -0.55 8.40 8.02 2dibA8 ALA 11 HA 0.07 0.16 0.95 -0.75 4.34 4.76 2dibA8 ALA 11 HB3 -0.09 0.04 0.11 -0.04 1.41 1.44 2dibA8 ARG 12 H 0.03 0.23 -0.01 -0.55 8.46 8.16 2dibA8 ARG 12 HA -0.01 0.15 0.59 -0.75 4.34 4.32 2dibA8 ARG 12 HB2 0.02 0.01 0.13 -0.04 1.90 2.02 2dibA8 ARG 12 HB3 0.01 0.01 0.21 -0.04 1.80 1.98 2dibA8 ARG 12 HG2 -0.00 0.02 -0.01 -0.04 1.67 1.64 2dibA8 ARG 12 HG3 0.00 -0.05 -0.14 -0.04 1.67 1.44 2dibA8 ARG 12 HD2 0.01 0.00 -0.02 -0.04 3.22 3.17 2dibA8 ARG 12 HD3 0.02 0.01 0.01 -0.04 3.22 3.22 2dibA8 VAL 13 H 0.00 0.41 -0.73 -0.55 8.24 7.37 2dibA8 VAL 13 HA 0.01 0.07 0.61 -0.75 4.13 4.07 2dibA8 VAL 13 HB 0.03 -0.04 -0.10 -0.04 2.12 1.97 2dibA8 VAL 13 HG13 0.02 -0.02 -0.03 -0.04 0.97 0.89 2dibA8 VAL 13 HG23 0.02 -0.03 -0.26 -0.04 0.95 0.65 2dibA8 LYS 14 H 0.00 0.14 0.14 -0.55 8.42 8.15 2dibA8 LYS 14 HA -0.00 0.24 0.91 -0.75 4.32 4.71 2dibA8 LYS 14 HB2 -0.01 -0.00 0.03 -0.04 1.87 1.85 2dibA8 LYS 14 HB3 -0.01 0.03 -0.03 -0.04 1.79 1.74 2dibA8 LYS 14 HG2 -0.00 0.02 -0.02 -0.04 1.46 1.42 2dibA8 LYS 14 HG3 -0.00 -0.05 0.10 -0.04 1.46 1.47 2dibA8 LYS 14 HD2 0.00 0.01 -0.52 -0.04 1.69 1.15 2dibA8 LYS 14 HD3 -0.00 0.01 -0.13 -0.04 1.68 1.52 2dibA8 LYS 14 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.94 2dibA8 LYS 14 HE3 0.00 -0.02 -0.04 -0.04 2.99 2.89 2dibA8 VAL 15 H 0.00 0.22 0.06 -0.55 8.24 7.97 2dibA8 VAL 15 HA 0.01 0.03 0.63 -0.75 4.13 4.03 2dibA8 VAL 15 HB 0.01 -0.01 0.01 -0.04 2.12 2.10 2dibA8 VAL 15 HG13 0.01 0.06 -0.09 -0.04 0.97 0.91 2dibA8 VAL 15 HG23 0.02 -0.00 -0.27 -0.04 0.95 0.65 2dibA8 GLU 16 H 0.00 0.07 0.08 -0.55 8.60 8.21 2dibA8 GLU 16 HA 0.00 0.07 0.42 -0.75 4.29 4.03 2dibA8 GLU 16 HB2 0.00 0.09 0.10 -0.04 2.09 2.24 2dibA8 GLU 16 HB3 0.00 -0.07 0.12 -0.04 1.99 2.00 2dibA8 GLU 16 HG2 0.01 -0.10 0.01 -0.04 2.34 2.22 2dibA8 GLU 16 HG3 0.01 0.14 -0.24 -0.04 2.34 2.21 2dibA8 PRO 17 HA 0.01 0.08 0.50 -0.51 4.44 4.53 2dibA8 PRO 17 HB2 0.01 0.09 0.09 -0.04 2.28 2.42 2dibA8 PRO 17 HB3 0.01 0.06 0.15 -0.04 2.02 2.20 2dibA8 PRO 17 HG2 -0.00 0.03 0.16 -0.04 2.03 2.18 2dibA8 PRO 17 HG3 -0.00 0.07 0.13 -0.04 2.03 2.18 2dibA8 PRO 17 HD2 -0.00 0.02 0.25 -0.04 3.68 3.91 2dibA8 PRO 17 HD3 -0.00 0.14 0.24 -0.04 3.65 3.99 2dibA8 ALA 18 H 0.03 0.20 0.16 -0.55 8.40 8.24 2dibA8 ALA 18 HA 0.02 0.13 0.56 -0.75 4.34 4.29 2dibA8 ALA 18 HB3 0.04 0.01 0.13 -0.04 1.41 1.55 2dibA8 VAL 19 H 0.01 0.19 -0.75 -0.55 8.24 7.15 2dibA8 VAL 19 HA 0.00 0.10 0.63 -0.75 4.13 4.11 2dibA8 VAL 19 HB 0.07 0.07 -0.25 -0.04 2.12 1.97 2dibA8 VAL 19 HG13 0.02 0.03 -0.18 -0.04 0.97 0.81 2dibA8 VAL 19 HG23 -0.12 -0.07 0.03 -0.04 0.95 0.75 2dibA8 ASP 20 H -0.05 0.14 0.10 -0.55 8.40 8.03 2dibA8 ASP 20 HA -0.02 0.21 0.54 -0.75 4.63 4.59 2dibA8 ASP 20 HB2 -0.05 -0.06 0.15 -0.04 2.71 2.70 2dibA8 ASP 20 HB3 -0.03 -0.07 0.01 -0.04 2.70 2.57 2dibA8 THR 21 H -0.13 0.06 0.00 -0.55 8.28 7.67 2dibA8 THR 21 HA -0.12 -0.10 0.27 -0.75 4.39 3.68 2dibA8 THR 21 HB -0.03 -0.00 0.11 -0.04 4.32 4.36 2dibA8 THR 21 HG23 -0.23 0.01 -0.03 -0.04 1.22 0.92 2dibA8 SER 22 H -0.04 -0.11 -0.31 -0.55 8.46 7.46 2dibA8 SER 22 HA -0.01 0.27 0.97 -0.75 4.49 4.97 2dibA8 SER 22 HB2 -0.02 0.25 -0.04 -0.04 3.95 4.10 2dibA8 SER 22 HB3 -0.01 -0.10 -0.04 -0.04 3.93 3.74 2dibA8 ARG 23 H -0.01 -0.11 0.01 -0.55 8.46 7.79 2dibA8 ARG 23 HA 0.02 0.33 0.84 -0.75 4.34 4.77 2dibA8 ARG 23 HB2 0.00 -0.12 0.09 -0.04 1.90 1.83 2dibA8 ARG 23 HB3 0.02 0.01 0.22 -0.04 1.80 2.01 2dibA8 ARG 23 HG2 0.01 0.09 0.01 -0.04 1.67 1.74 2dibA8 ARG 23 HG3 0.00 -0.00 -0.29 -0.04 1.67 1.34 2dibA8 ARG 23 HD2 0.00 0.04 -0.03 -0.04 3.22 3.20 2dibA8 ARG 23 HD3 0.00 -0.07 0.02 -0.04 3.22 3.12 2dibA8 ILE 24 H 0.02 0.12 -0.25 -0.55 8.25 7.59 2dibA8 ILE 24 HA 0.07 0.19 0.67 -0.75 4.18 4.35 2dibA8 ILE 24 HB 0.07 0.03 0.00 -0.04 1.89 1.94 2dibA8 ILE 24 HG12 0.02 -0.00 -0.07 -0.04 1.49 1.39 2dibA8 ILE 24 HG13 -0.02 -0.17 -0.09 -0.04 1.21 0.90 2dibA8 ILE 24 HG23 0.13 0.02 -0.28 -0.04 0.93 0.75 2dibA8 ILE 24 HD13 0.04 0.02 -0.08 -0.04 0.88 0.81 2dibA8 LYS 25 H 0.12 0.54 0.32 -0.55 8.42 8.84 2dibA8 LYS 25 HA 0.12 0.18 0.93 -0.75 4.32 4.80 2dibA8 LYS 25 HB2 0.17 0.01 0.18 -0.04 1.87 2.19 2dibA8 LYS 25 HB3 0.23 -0.02 -0.04 -0.04 1.79 1.92 2dibA8 LYS 25 HG2 0.08 0.04 -0.33 -0.04 1.46 1.20 2dibA8 LYS 25 HG3 0.08 -0.02 -0.04 -0.04 1.46 1.44 2dibA8 LYS 25 HD2 0.10 -0.03 -0.03 -0.04 1.69 1.69 2dibA8 LYS 25 HD3 0.09 0.07 -0.01 -0.04 1.68 1.78 2dibA8 LYS 25 HE2 0.05 0.02 -0.03 -0.04 2.99 2.99 2dibA8 LYS 25 HE3 0.05 0.01 -0.06 -0.04 2.99 2.94 2dibA8 VAL 26 H 0.08 0.26 0.12 -0.55 8.24 8.15 2dibA8 VAL 26 HA -0.14 0.43 1.19 -0.75 4.13 4.85 2dibA8 VAL 26 HB -0.36 -0.04 -0.09 -0.04 2.12 1.59 2dibA8 VAL 26 HG13 0.00 0.00 -0.24 -0.04 0.97 0.69 2dibA8 VAL 26 HG23 -0.34 0.00 0.02 -0.04 0.95 0.59 2dibA8 PHE 27 H -0.71 0.45 0.35 -0.55 8.34 7.87 2dibA8 PHE 27 HA -0.03 0.24 0.98 -0.75 4.62 5.06 2dibA8 PHE 27 HB2 0.01 -0.02 0.06 -0.04 3.15 3.16 2dibA8 PHE 27 HB3 0.01 0.07 -0.03 -0.04 3.06 3.07 2dibA8 PHE 27 HD2 0.03 -0.02 -0.18 -0.04 7.28 7.07 2dibA8 PHE 27 HE2 0.03 0.01 -0.02 -0.04 7.38 7.36 2dibA8 PHE 27 HZ 0.03 -0.00 -0.05 -0.04 7.32 7.25 2dibA8 GLY 28 H 0.14 0.20 0.17 -0.55 8.43 8.39 2dibA8 GLY 28 HA2 0.10 0.11 0.43 -0.51 4.01 4.14 2dibA8 GLY 28 HA3 0.08 0.22 1.05 -0.51 4.01 4.85 2dibA8 PRO 29 HA -0.04 0.03 0.58 -0.51 4.44 4.50 2dibA8 PRO 29 HB2 -0.13 0.02 -0.01 -0.04 2.28 2.13 2dibA8 PRO 29 HB3 -0.07 0.05 0.22 -0.04 2.02 2.18 2dibA8 PRO 29 HG2 -0.06 0.01 0.21 -0.04 2.03 2.16 2dibA8 PRO 29 HG3 -0.04 0.15 0.16 -0.04 2.03 2.27 2dibA8 PRO 29 HD2 0.02 0.38 0.40 -0.04 3.68 4.44 2dibA8 PRO 29 HD3 0.02 0.17 0.26 -0.04 3.65 4.06 2dibA8 GLY 30 H 0.01 0.35 -0.17 -0.55 8.43 8.07 2dibA8 GLY 30 HA2 -0.05 0.13 0.16 -0.51 4.01 3.74 2dibA8 GLY 30 HA3 0.14 0.05 -0.08 -0.51 4.01 3.61 2dibA8 ILE 31 H 0.02 -0.02 -0.90 -0.55 8.25 6.80 2dibA8 ILE 31 HA -0.18 0.20 0.71 -0.75 4.18 4.14 2dibA8 ILE 31 HB -0.71 -0.10 -0.26 -0.04 1.89 0.78 2dibA8 ILE 31 HG12 -1.19 0.01 -0.14 -0.04 1.49 0.13 2dibA8 ILE 31 HG13 -0.63 0.08 -0.07 -0.04 1.21 0.55 2dibA8 ILE 31 HG23 -0.21 0.03 -0.36 -0.04 0.93 0.35 2dibA8 ILE 31 HD13 -1.00 -0.01 -0.09 -0.04 0.88 -0.25 2dibA8 GLU 32 H -0.05 0.07 -0.00 -0.55 8.60 8.07 2dibA8 GLU 32 HA -0.05 0.17 0.62 -0.75 4.29 4.28 2dibA8 GLU 32 HB2 -0.03 -0.24 0.18 -0.04 2.09 1.96 2dibA8 GLU 32 HB3 -0.02 0.03 -0.01 -0.04 1.99 1.95 2dibA8 GLU 32 HG2 -0.03 0.01 0.06 -0.04 2.34 2.33 2dibA8 GLU 32 HG3 0.01 -0.18 0.01 -0.04 2.34 2.14 2dibA8 GLY 33 H -0.05 0.19 0.23 -0.55 8.43 8.25 2dibA8 GLY 33 HA2 -0.08 -0.00 0.14 -0.51 4.01 3.56 2dibA8 GLY 33 HA3 -0.05 0.28 0.85 -0.51 4.01 4.58 2dibA8 LYS 34 H -0.11 -0.08 0.18 -0.55 8.42 7.86 2dibA8 LYS 34 HA -0.06 0.30 0.80 -0.75 4.32 4.61 2dibA8 LYS 34 HB2 -0.09 -0.19 0.22 -0.04 1.87 1.77 2dibA8 LYS 34 HB3 -0.03 0.10 0.05 -0.04 1.79 1.88 2dibA8 LYS 34 HG2 -0.04 -0.16 0.03 -0.04 1.46 1.25 2dibA8 LYS 34 HG3 -0.01 0.03 -0.00 -0.04 1.46 1.43 2dibA8 LYS 34 HD2 -0.01 0.13 -0.25 -0.04 1.69 1.52 2dibA8 LYS 34 HD3 -0.01 0.04 -0.18 -0.04 1.68 1.49 2dibA8 LYS 34 HE2 0.01 0.05 -0.04 -0.04 2.99 2.96 2dibA8 LYS 34 HE3 0.01 -0.04 -0.03 -0.04 2.99 2.89 2dibA8 ASP 35 H -0.24 0.02 0.10 -0.55 8.40 7.73 2dibA8 ASP 35 HA -1.46 0.26 0.81 -0.75 4.63 3.49 2dibA8 ASP 35 HB2 -0.17 -0.02 0.12 -0.04 2.71 2.59 2dibA8 ASP 35 HB3 -0.14 0.08 0.17 -0.04 2.70 2.77 2dibA8 VAL 36 H -0.53 0.13 -0.68 -0.55 8.24 6.61 2dibA8 VAL 36 HA -0.25 0.21 0.50 -0.75 4.13 3.83 2dibA8 VAL 36 HB -0.12 0.03 -0.16 -0.04 2.12 1.83 2dibA8 VAL 36 HG13 -0.03 0.04 0.04 -0.04 0.97 0.98 2dibA8 VAL 36 HG23 -0.13 -0.09 -0.27 -0.04 0.95 0.43 2dibA8 PHE 37 H -1.02 -0.04 -0.71 -0.55 8.34 6.01 2dibA8 PHE 37 HA 0.01 0.06 0.28 -0.75 4.62 4.21 2dibA8 PHE 37 HB2 0.01 0.10 -0.12 -0.04 3.15 3.09 2dibA8 PHE 37 HB3 0.01 -0.11 0.14 -0.04 3.06 3.05 2dibA8 PHE 37 HD2 0.00 0.14 0.00 -0.04 7.28 7.39 2dibA8 PHE 37 HE2 -0.00 -0.00 0.03 -0.04 7.38 7.37 2dibA8 PHE 37 HZ 0.00 -0.04 0.02 -0.04 7.32 7.26 2dibA8 ARG 38 H 0.18 0.02 0.04 -0.55 8.46 8.15 2dibA8 ARG 38 HA 0.10 0.18 0.35 -0.75 4.34 4.22 2dibA8 ARG 38 HB2 0.10 -0.07 -0.04 -0.04 1.90 1.85 2dibA8 ARG 38 HB3 0.09 0.01 -0.06 -0.04 1.80 1.80 2dibA8 ARG 38 HG2 0.11 0.05 -0.18 -0.04 1.67 1.61 2dibA8 ARG 38 HG3 0.10 -0.06 -0.37 -0.04 1.67 1.29 2dibA8 ARG 38 HD2 0.09 -0.26 -0.15 -0.04 3.22 2.85 2dibA8 ARG 38 HD3 0.08 0.01 -0.10 -0.04 3.22 3.17 2dibA8 GLU 39 H 0.09 0.73 0.28 -0.55 8.60 9.16 2dibA8 GLU 39 HA 0.09 -0.04 0.22 -0.75 4.29 3.81 2dibA8 GLU 39 HB2 0.08 0.24 -0.03 -0.04 2.09 2.33 2dibA8 GLU 39 HB3 0.07 -0.04 0.20 -0.04 1.99 2.17 2dibA8 GLU 39 HG2 0.10 -0.07 -0.20 -0.04 2.34 2.12 2dibA8 GLU 39 HG3 0.07 -0.03 -0.04 -0.04 2.34 2.30 2dibA8 ALA 40 H 0.04 0.26 -0.10 -0.55 8.40 8.05 2dibA8 ALA 40 HA 0.04 0.10 0.89 -0.75 4.34 4.62 2dibA8 ALA 40 HB3 0.04 0.01 -0.19 -0.04 1.41 1.23 2dibA8 THR 41 H -0.00 0.15 0.08 -0.55 8.28 7.96 2dibA8 THR 41 HA -0.06 0.11 0.50 -0.75 4.39 4.19 2dibA8 THR 41 HB -0.01 -0.02 0.18 -0.04 4.32 4.44 2dibA8 THR 41 HG23 0.01 0.00 -0.13 -0.04 1.22 1.06 2dibA8 THR 42 H -0.27 0.59 0.43 -0.55 8.28 8.47 2dibA8 THR 42 HA -0.14 0.13 0.96 -0.75 4.39 4.59 2dibA8 THR 42 HB -0.24 0.18 -0.25 -0.04 4.32 3.97 2dibA8 THR 42 HG23 -0.62 0.05 0.05 -0.04 1.22 0.66 2dibA8 ASP 43 H -0.08 0.19 0.26 -0.55 8.40 8.21 2dibA8 ASP 43 HA -0.10 0.35 0.90 -0.75 4.63 5.03 2dibA8 ASP 43 HB2 -0.17 0.02 -0.34 -0.04 2.71 2.17 2dibA8 ASP 43 HB3 -0.09 -0.03 -0.25 -0.04 2.70 2.30 2dibA8 PHE 44 H -0.55 0.40 0.24 -0.55 8.34 7.88 2dibA8 PHE 44 HA -0.10 0.19 1.06 -0.75 4.62 5.02 2dibA8 PHE 44 HB2 -0.19 0.12 -0.03 -0.04 3.15 3.01 2dibA8 PHE 44 HB3 -0.10 -0.20 -0.28 -0.04 3.06 2.43 2dibA8 PHE 44 HD2 -0.06 0.00 -0.41 -0.04 7.28 6.77 2dibA8 PHE 44 HE2 -0.01 0.01 -0.22 -0.04 7.38 7.12 2dibA8 PHE 44 HZ -0.02 -0.02 -0.20 -0.04 7.32 7.04 2dibA8 THR 45 H -0.17 0.63 0.38 -0.55 8.28 8.57 2dibA8 THR 45 HA -0.14 0.42 1.21 -0.75 4.39 5.12 2dibA8 THR 45 HB -1.29 -0.04 0.15 -0.04 4.32 3.10 2dibA8 THR 45 HG23 -0.07 -0.00 -0.06 -0.04 1.22 1.04 2dibA8 VAL 46 H 0.04 0.66 0.32 -0.55 8.24 8.72 2dibA8 VAL 46 HA 0.05 0.28 0.96 -0.75 4.13 4.66 2dibA8 VAL 46 HB 0.40 -0.11 0.16 -0.04 2.12 2.52 2dibA8 VAL 46 HG13 0.23 0.01 -0.26 -0.04 0.97 0.91 2dibA8 VAL 46 HG23 0.34 -0.01 -0.23 -0.04 0.95 1.00 2dibA8 ASP 47 H 0.08 0.69 0.28 -0.55 8.40 8.91 2dibA8 ASP 47 HA 0.12 0.09 0.77 -0.75 4.63 4.86 2dibA8 ASP 47 HB2 0.39 -0.01 0.09 -0.04 2.71 3.14 2dibA8 ASP 47 HB3 0.22 -0.02 0.15 -0.04 2.70 3.02 2dibA8 SER 48 H 0.11 0.43 0.27 -0.55 8.46 8.72 2dibA8 SER 48 HA 0.08 0.11 0.96 -0.75 4.49 4.89 2dibA8 SER 48 HB2 0.17 0.14 0.15 -0.04 3.95 4.37 2dibA8 SER 48 HB3 0.04 -0.12 -0.01 -0.04 3.93 3.80 2dibA8 ARG 49 H 0.03 0.18 0.11 -0.55 8.46 8.23 2dibA8 ARG 49 HA 0.03 0.25 0.77 -0.75 4.34 4.63 2dibA8 ARG 49 HB2 0.03 0.04 0.04 -0.04 1.90 1.97 2dibA8 ARG 49 HB3 0.02 0.02 0.18 -0.04 1.80 1.98 2dibA8 ARG 49 HG2 0.01 0.02 -0.26 -0.04 1.67 1.40 2dibA8 ARG 49 HG3 0.01 -0.00 -0.10 -0.04 1.67 1.54 2dibA8 ARG 49 HD2 0.01 0.01 0.01 -0.04 3.22 3.21 2dibA8 ARG 49 HD3 0.01 -0.01 0.01 -0.04 3.22 3.19 2dibA8 PRO 50 HA -0.00 0.16 0.36 -0.51 4.44 4.45 2dibA8 PRO 50 HB2 -0.03 0.01 0.14 -0.04 2.28 2.35 2dibA8 PRO 50 HB3 -0.01 0.09 0.12 -0.04 2.02 2.18 2dibA8 PRO 50 HG2 -0.03 -0.09 -0.03 -0.04 2.03 1.84 2dibA8 PRO 50 HG3 -0.01 0.09 0.06 -0.04 2.03 2.13 2dibA8 PRO 50 HD2 0.01 -0.16 0.22 -0.04 3.68 3.70 2dibA8 PRO 50 HD3 0.01 0.22 0.18 -0.04 3.65 4.01 2dibA8 LEU 51 H -0.00 -0.03 -1.31 -0.55 8.37 6.48 2dibA8 LEU 51 HA -0.06 0.20 0.90 -0.75 4.35 4.64 2dibA8 LEU 51 HB2 0.03 0.05 -0.03 -0.04 1.64 1.64 2dibA8 LEU 51 HB3 -0.23 0.04 -0.04 -0.04 1.64 1.37 2dibA8 LEU 51 HG -0.10 -0.11 -0.16 -0.04 1.64 1.22 2dibA8 LEU 51 HD13 -0.53 0.02 -0.07 -0.04 0.93 0.30 2dibA8 LEU 51 HD23 -0.25 0.05 -0.22 -0.04 0.89 0.43 2dibA8 THR 52 H 0.05 0.21 -0.09 -0.55 8.28 7.90 2dibA8 THR 52 HA 0.04 0.06 0.47 -0.75 4.39 4.20 2dibA8 THR 52 HB 0.12 0.25 -0.01 -0.04 4.32 4.63 2dibA8 THR 52 HG23 0.16 -0.06 -0.15 -0.04 1.22 1.12 2dibA8 GLN 53 H 0.01 0.15 0.18 -0.55 8.47 8.27 2dibA8 GLN 53 HA 0.00 0.32 1.02 -0.75 4.36 4.95 2dibA8 GLN 53 HB2 0.01 -0.03 0.09 -0.04 2.15 2.17 2dibA8 GLN 53 HB3 0.00 0.03 0.21 -0.04 2.02 2.23 2dibA8 GLN 53 HG2 0.01 -0.04 0.04 -0.04 2.40 2.37 2dibA8 GLN 53 HG3 0.02 0.06 0.10 -0.04 2.39 2.53 2dibA8 GLN 53 HE21 0.01 -0.07 -0.03 -0.04 6.97 6.84 2dibA8 GLN 53 HE22 0.01 0.25 0.01 -0.04 7.69 7.92 2dibA8 VAL 54 H -0.01 -0.05 0.03 -0.55 8.24 7.66 2dibA8 VAL 54 HA -0.02 0.33 0.77 -0.75 4.13 4.47 2dibA8 VAL 54 HB -0.01 0.06 0.04 -0.04 2.12 2.17 2dibA8 VAL 54 HG13 -0.00 0.01 -0.18 -0.04 0.97 0.76 2dibA8 VAL 54 HG23 -0.00 -0.00 -0.01 -0.04 0.95 0.89 2dibA8 GLY 55 H -0.04 -0.00 0.03 -0.55 8.43 7.87 2dibA8 GLY 55 HA2 -0.19 -0.09 0.26 -0.51 4.01 3.48 2dibA8 GLY 55 HA3 -0.07 0.26 0.85 -0.51 4.01 4.54 2dibA8 GLY 56 H -0.03 0.20 0.19 -0.55 8.43 8.24 2dibA8 GLY 56 HA2 0.03 0.11 0.31 -0.51 4.01 3.95 2dibA8 GLY 56 HA3 0.15 0.12 0.44 -0.51 4.01 4.21 2dibA8 ASP 57 H 0.03 0.22 0.06 -0.55 8.40 8.17 2dibA8 ASP 57 HA 0.14 0.18 0.84 -0.75 4.63 5.03 2dibA8 ASP 57 HB2 0.07 0.01 -0.08 -0.04 2.71 2.67 2dibA8 ASP 57 HB3 0.09 0.04 0.13 -0.04 2.70 2.92 2dibA8 HIS 58 H 0.02 0.12 -0.14 -0.55 8.41 7.87 2dibA8 HIS 58 HA -0.15 0.29 0.88 -0.75 4.63 4.90 2dibA8 HIS 58 HB2 -0.29 -0.02 0.06 -0.04 3.26 2.97 2dibA8 HIS 58 HB3 -0.40 -0.04 0.22 -0.04 3.20 2.93 2dibA8 HIS 58 HD2 -0.04 0.13 -0.38 -0.04 6.97 6.64 2dibA8 HIS 58 HE1 0.02 0.04 -0.00 -0.04 7.75 7.76 2dibA8 ILE 59 H -0.17 0.12 -0.30 -0.55 8.25 7.35 2dibA8 ILE 59 HA -0.33 0.24 0.93 -0.75 4.18 4.27 2dibA8 ILE 59 HB -0.39 -0.02 -0.07 -0.04 1.89 1.37 2dibA8 ILE 59 HG12 -1.43 -0.14 -0.31 -0.04 1.49 -0.44 2dibA8 ILE 59 HG13 -2.24 0.01 -0.18 -0.04 1.21 -1.24 2dibA8 ILE 59 HG23 -0.15 0.00 -0.25 -0.04 0.93 0.49 2dibA8 ILE 59 HD13 -0.56 0.03 -0.18 -0.04 0.88 0.14 2dibA8 LYS 60 H -0.09 0.27 0.18 -0.55 8.42 8.23 2dibA8 LYS 60 HA -0.02 0.11 0.72 -0.75 4.32 4.37 2dibA8 LYS 60 HB2 -0.05 0.01 -0.27 -0.04 1.87 1.51 2dibA8 LYS 60 HB3 -0.02 0.01 -0.02 -0.04 1.79 1.72 2dibA8 LYS 60 HG2 0.01 -0.01 0.14 -0.04 1.46 1.55 2dibA8 LYS 60 HG3 -0.01 0.00 -0.02 -0.04 1.46 1.40 2dibA8 LYS 60 HD2 0.03 -0.03 -0.16 -0.04 1.69 1.49 2dibA8 LYS 60 HD3 0.05 0.07 -0.18 -0.04 1.68 1.57 2dibA8 LYS 60 HE2 0.05 -0.03 -0.01 -0.04 2.99 2.95 2dibA8 LYS 60 HE3 0.12 -0.00 -0.07 -0.04 2.99 3.00 2dibA8 ALA 61 H 0.02 0.24 0.16 -0.55 8.40 8.27 2dibA8 ALA 61 HA 0.07 0.36 0.82 -0.75 4.34 4.83 2dibA8 ALA 61 HB3 0.10 -0.02 -0.18 -0.04 1.41 1.26 2dibA8 HIS 62 H 0.08 0.17 0.05 -0.55 8.41 8.17 2dibA8 HIS 62 HA -0.05 0.09 0.72 -0.75 4.63 4.64 2dibA8 HIS 62 HB2 -0.02 0.03 -0.22 -0.04 3.26 3.01 2dibA8 HIS 62 HB3 -0.02 -0.01 0.13 -0.04 3.20 3.26 2dibA8 HIS 62 HD2 -0.03 0.07 -0.35 -0.04 6.97 6.62 2dibA8 HIS 62 HE1 -0.00 -0.03 0.00 -0.04 7.75 7.68 2dibA8 ILE 63 H -0.26 0.20 0.10 -0.55 8.25 7.74 2dibA8 ILE 63 HA -0.08 0.11 0.49 -0.75 4.18 3.95 2dibA8 ILE 63 HB -0.33 -0.02 0.06 -0.04 1.89 1.56 2dibA8 ILE 63 HG12 -0.51 0.05 -0.14 -0.04 1.49 0.85 2dibA8 ILE 63 HG13 -0.33 -0.11 -0.16 -0.04 1.21 0.57 2dibA8 ILE 63 HG23 -0.25 0.01 -0.22 -0.04 0.93 0.43 2dibA8 ILE 63 HD13 -1.32 0.00 -0.20 -0.04 0.88 -0.69 2dibA8 ALA 64 H -0.00 0.12 0.04 -0.55 8.40 8.01 2dibA8 ALA 64 HA 0.02 0.22 1.04 -0.75 4.34 4.86 2dibA8 ALA 64 HB3 0.05 0.05 0.11 -0.04 1.41 1.57 2dibA8 ASN 65 H -0.07 0.65 0.19 -0.55 8.53 8.76 2dibA8 ASN 65 HA -0.08 0.10 0.35 -0.75 4.76 4.38 2dibA8 ASN 65 HB2 -0.03 0.03 0.03 -0.04 2.88 2.87 2dibA8 ASN 65 HB3 -0.04 -0.05 -0.00 -0.04 2.79 2.66 2dibA8 ASN 65 HD21 0.05 -0.04 -0.17 -0.04 7.03 6.83 2dibA8 ASN 65 HD22 -0.77 -0.03 -0.21 -0.04 7.74 6.69 2dibA8 PRO 66 HA 0.05 0.18 0.42 -0.51 4.44 4.58 2dibA8 PRO 66 HB2 0.05 0.02 0.08 -0.04 2.28 2.39 2dibA8 PRO 66 HB3 0.06 0.22 0.20 -0.04 2.02 2.46 2dibA8 PRO 66 HG2 0.08 0.02 -0.09 -0.04 2.03 2.00 2dibA8 PRO 66 HG3 0.11 -0.15 -0.03 -0.04 2.03 1.93 2dibA8 PRO 66 HD2 0.11 -0.01 0.04 -0.04 3.68 3.77 2dibA8 PRO 66 HD3 0.49 0.21 -0.21 -0.04 3.65 4.09 2dibA8 SER 67 H 0.04 -0.12 -0.69 -0.55 8.46 7.14 2dibA8 SER 67 HA 0.04 0.25 0.82 -0.75 4.49 4.85 2dibA8 SER 67 HB2 0.05 -0.11 -0.00 -0.04 3.95 3.85 2dibA8 SER 67 HB3 0.05 0.03 -0.02 -0.04 3.93 3.94 2dibA8 GLY 68 H 0.03 0.05 -0.15 -0.55 8.43 7.83 2dibA8 GLY 68 HA2 0.03 0.09 0.29 -0.51 4.01 3.91 2dibA8 GLY 68 HA3 0.03 0.19 0.80 -0.51 4.01 4.53 2dibA8 ALA 69 H 0.06 -0.05 -0.04 -0.55 8.40 7.82 2dibA8 ALA 69 HA 0.08 0.16 0.46 -0.75 4.34 4.29 2dibA8 ALA 69 HB3 0.18 0.01 0.05 -0.04 1.41 1.60 2dibA8 SER 70 H 0.13 0.22 0.19 -0.55 8.46 8.45 2dibA8 SER 70 HA -0.05 0.03 0.84 -0.75 4.49 4.55 2dibA8 SER 70 HB2 0.05 -0.07 0.06 -0.04 3.95 3.96 2dibA8 SER 70 HB3 -0.08 0.22 0.15 -0.04 3.93 4.17 2dibA8 THR 71 H -0.21 0.15 0.04 -0.55 8.28 7.71 2dibA8 THR 71 HA 0.16 0.15 0.77 -0.75 4.39 4.71 2dibA8 THR 71 HB -0.29 -0.03 -0.08 -0.04 4.32 3.89 2dibA8 THR 71 HG23 0.02 0.02 -0.12 -0.04 1.22 1.10 2dibA8 GLU 72 H 0.08 0.13 0.18 -0.55 8.60 8.44 2dibA8 GLU 72 HA -0.10 0.09 0.61 -0.75 4.29 4.14 2dibA8 GLU 72 HB2 0.10 0.00 0.15 -0.04 2.09 2.31 2dibA8 GLU 72 HB3 0.19 -0.01 0.11 -0.04 1.99 2.23 2dibA8 GLU 72 HG2 0.28 0.09 -0.06 -0.04 2.34 2.61 2dibA8 GLU 72 HG3 0.06 0.00 0.10 -0.04 2.34 2.46 2dibA8 CYS 73 H -0.17 0.17 0.23 -0.55 8.50 8.20 2dibA8 CYS 73 HA -0.50 0.22 0.80 -0.75 4.58 4.34 2dibA8 CYS 73 HB2 -0.12 -0.06 -0.13 -0.04 2.97 2.62 2dibA8 CYS 73 HB3 -0.20 -0.03 -0.13 -0.04 2.97 2.56 2dibA8 PHE 74 H -0.34 0.38 0.14 -0.55 8.34 7.97 2dibA8 PHE 74 HA -0.00 0.17 1.01 -0.75 4.62 5.05 2dibA8 PHE 74 HB2 -0.02 -0.10 0.27 -0.04 3.15 3.26 2dibA8 PHE 74 HB3 -0.01 0.02 0.06 -0.04 3.06 3.09 2dibA8 PHE 74 HD2 0.00 0.01 -0.22 -0.04 7.28 7.03 2dibA8 PHE 74 HE2 0.02 -0.06 -0.14 -0.04 7.38 7.16 2dibA8 PHE 74 HZ 0.05 -0.05 -0.02 -0.04 7.32 7.26 2dibA8 VAL 75 H 0.09 0.21 0.08 -0.55 8.24 8.08 2dibA8 VAL 75 HA -0.01 0.07 0.60 -0.75 4.13 4.04 2dibA8 VAL 75 HB 0.03 0.05 0.13 -0.04 2.12 2.29 2dibA8 VAL 75 HG13 0.03 -0.00 -0.21 -0.04 0.97 0.75 2dibA8 VAL 75 HG23 0.00 0.01 -0.13 -0.04 0.95 0.80 2dibA8 THR 76 H 0.02 0.43 0.30 -0.55 8.28 8.48 2dibA8 THR 76 HA 0.04 0.16 0.97 -0.75 4.39 4.81 2dibA8 THR 76 HB 0.00 0.01 0.17 -0.04 4.32 4.45 2dibA8 THR 76 HG23 0.00 -0.01 -0.13 -0.04 1.22 1.04 2dibA8 ASP 77 H 0.04 0.24 0.18 -0.55 8.40 8.32 2dibA8 ASP 77 HA -0.01 0.15 0.99 -0.75 4.63 5.01 2dibA8 ASP 77 HB2 0.12 0.23 0.24 -0.04 2.71 3.26 2dibA8 ASP 77 HB3 0.04 0.04 0.26 -0.04 2.70 3.00 2dibA8 ASN 78 H -0.09 0.34 0.19 -0.55 8.53 8.42 2dibA8 ASN 78 HA -0.03 0.19 0.48 -0.75 4.76 4.66 2dibA8 ASN 78 HB2 -0.06 -0.09 -0.01 -0.04 2.88 2.68 2dibA8 ASN 78 HB3 -0.03 0.07 0.11 -0.04 2.79 2.90 2dibA8 ASN 78 HD21 -0.01 0.02 -0.09 -0.04 7.03 6.91 2dibA8 ASN 78 HD22 -0.01 0.04 -0.03 -0.04 7.74 7.70 2dibA8 ALA 79 H -0.07 -0.02 -0.68 -0.55 8.40 7.08 2dibA8 ALA 79 HA -0.05 -0.08 0.44 -0.75 4.34 3.89 2dibA8 ALA 79 HB3 -0.02 0.05 0.06 -0.04 1.41 1.46 2dibA8 ASP 80 H -0.09 -0.17 -0.67 -0.55 8.40 6.92 2dibA8 ASP 80 HA -0.03 0.34 0.77 -0.75 4.63 4.96 2dibA8 ASP 80 HB2 -0.03 0.20 -0.12 -0.04 2.71 2.72 2dibA8 ASP 80 HB3 -0.03 -0.14 -0.07 -0.04 2.70 2.42 2dibA8 GLY 81 H -0.12 0.06 -0.62 -0.55 8.43 7.20 2dibA8 GLY 81 HA2 -0.09 -0.26 0.07 -0.51 4.01 3.22 2dibA8 GLY 81 HA3 -0.04 0.28 0.48 -0.51 4.01 4.21 2dibA8 THR 82 H -0.20 -0.12 -0.30 -0.55 8.28 7.12 2dibA8 THR 82 HA -0.16 0.44 1.04 -0.75 4.39 4.96 2dibA8 THR 82 HB -0.01 -0.04 -0.04 -0.04 4.32 4.19 2dibA8 THR 82 HG23 0.04 0.03 -0.24 -0.04 1.22 1.01 2dibA8 TYR 83 H 0.08 0.32 0.29 -0.55 8.29 8.43 2dibA8 TYR 83 HA -0.01 0.19 1.02 -0.75 4.56 5.00 2dibA8 TYR 83 HB2 0.03 -0.04 -0.03 -0.04 3.06 2.98 2dibA8 TYR 83 HB3 -0.01 0.01 -0.03 -0.04 2.98 2.91 2dibA8 TYR 83 HD2 0.05 0.08 -0.08 -0.04 7.15 7.17 2dibA8 TYR 83 HE2 0.12 0.04 -0.30 -0.04 6.85 6.67 2dibA8 GLN 84 H 0.04 0.68 0.35 -0.55 8.47 8.99 2dibA8 GLN 84 HA -0.21 0.42 1.14 -0.75 4.36 4.96 2dibA8 GLN 84 HB2 -0.05 -0.06 -0.09 -0.04 2.15 1.90 2dibA8 GLN 84 HB3 -0.05 -0.01 0.17 -0.04 2.02 2.08 2dibA8 GLN 84 HG2 -0.06 -0.03 -0.10 -0.04 2.40 2.17 2dibA8 GLN 84 HG3 -0.16 -0.00 -0.17 -0.04 2.39 2.02 2dibA8 GLN 84 HE21 -0.12 -0.12 -0.42 -0.04 6.97 6.27 2dibA8 GLN 84 HE22 -0.05 -0.08 -0.38 -0.04 7.69 7.14 2dibA8 VAL 85 H -0.81 0.32 0.14 -0.55 8.24 7.34 2dibA8 VAL 85 HA -0.18 0.43 0.96 -0.75 4.13 4.59 2dibA8 VAL 85 HB -1.46 -0.05 0.04 -0.04 2.12 0.60 2dibA8 VAL 85 HG13 -0.03 -0.00 -0.32 -0.04 0.97 0.57 2dibA8 VAL 85 HG23 -0.12 -0.02 -0.29 -0.04 0.95 0.48 2dibA8 GLU 86 H -0.02 0.62 0.31 -0.55 8.60 8.96 2dibA8 GLU 86 HA -0.09 0.26 1.11 -0.75 4.29 4.82 2dibA8 GLU 86 HB2 0.01 -0.04 -0.09 -0.04 2.09 1.92 2dibA8 GLU 86 HB3 0.22 0.01 0.10 -0.04 1.99 2.28 2dibA8 GLU 86 HG2 0.14 0.02 -0.30 -0.04 2.34 2.16 2dibA8 GLU 86 HG3 -0.02 0.01 -0.26 -0.04 2.34 2.03 2dibA8 TYR 87 H -0.26 0.78 0.42 -0.55 8.29 8.67 2dibA8 TYR 87 HA -0.54 0.17 0.75 -0.75 4.56 4.18 2dibA8 TYR 87 HB2 -0.29 0.05 -0.05 -0.04 3.06 2.74 2dibA8 TYR 87 HB3 -0.32 -0.11 -0.27 -0.04 2.98 2.24 2dibA8 TYR 87 HD2 -0.08 -0.06 -0.30 -0.04 7.15 6.67 2dibA8 TYR 87 HE2 0.06 0.03 -0.07 -0.04 6.85 6.83 2dibA8 THR 88 H 0.05 0.20 0.10 -0.55 8.28 8.09 2dibA8 THR 88 HA -0.08 0.45 1.00 -0.75 4.39 5.01 2dibA8 THR 88 HB 0.15 -0.05 0.11 -0.04 4.32 4.50 2dibA8 THR 88 HG23 0.07 0.00 -0.31 -0.04 1.22 0.94 2dibA8 PRO 89 HA -0.27 -0.03 0.47 -0.51 4.44 4.10 2dibA8 PRO 89 HB2 0.10 0.05 0.04 -0.04 2.28 2.43 2dibA8 PRO 89 HB3 0.20 0.00 0.08 -0.04 2.02 2.26 2dibA8 PRO 89 HG2 0.05 0.11 0.12 -0.04 2.03 2.27 2dibA8 PRO 89 HG3 0.10 0.08 0.11 -0.04 2.03 2.29 2dibA8 PRO 89 HD2 -0.10 0.35 0.36 -0.04 3.68 4.25 2dibA8 PRO 89 HD3 -0.26 0.12 0.01 -0.04 3.65 3.48 2dibA8 PHE 90 H -1.00 0.16 0.19 -0.55 8.34 7.13 2dibA8 PHE 90 HA 0.04 0.13 0.74 -0.75 4.62 4.78 2dibA8 PHE 90 HB2 0.02 0.01 0.20 -0.04 3.15 3.35 2dibA8 PHE 90 HB3 0.03 0.06 0.09 -0.04 3.06 3.19 2dibA8 PHE 90 HD2 0.01 0.07 -0.03 -0.04 7.28 7.29 2dibA8 PHE 90 HE2 -0.02 -0.05 -0.01 -0.04 7.38 7.26 2dibA8 PHE 90 HZ -0.04 0.12 -0.19 -0.04 7.32 7.16 2dibA8 GLU 91 H -0.10 0.14 -0.48 -0.55 8.60 7.61 2dibA8 GLU 91 HA 0.09 0.15 0.65 -0.75 4.29 4.43 2dibA8 GLU 91 HB2 -0.17 -0.10 -0.11 -0.04 2.09 1.67 2dibA8 GLU 91 HB3 0.06 0.04 -0.19 -0.04 1.99 1.86 2dibA8 GLU 91 HG2 0.13 0.09 0.06 -0.04 2.34 2.58 2dibA8 GLU 91 HG3 0.28 0.01 -0.32 -0.04 2.34 2.27 2dibA8 LYS 92 H 0.08 0.18 0.01 -0.55 8.42 8.14 2dibA8 LYS 92 HA 0.10 0.11 0.57 -0.75 4.32 4.35 2dibA8 LYS 92 HB2 0.06 0.09 -0.07 -0.04 1.87 1.91 2dibA8 LYS 92 HB3 0.08 -0.05 -0.06 -0.04 1.79 1.71 2dibA8 LYS 92 HG2 0.07 -0.04 0.08 -0.04 1.46 1.53 2dibA8 LYS 92 HG3 0.06 0.03 0.17 -0.04 1.46 1.67 2dibA8 LYS 92 HD2 0.04 0.00 -0.00 -0.04 1.69 1.69 2dibA8 LYS 92 HD3 0.04 -0.01 -0.01 -0.04 1.68 1.67 2dibA8 LYS 92 HE2 0.04 0.02 0.04 -0.04 2.99 3.04 2dibA8 LYS 92 HE3 0.03 0.01 0.01 -0.04 2.99 3.00 2dibA8 GLY 93 H 0.09 0.33 0.24 -0.55 8.43 8.55 2dibA8 GLY 93 HA2 0.01 0.14 0.43 -0.51 4.01 4.07 2dibA8 GLY 93 HA3 0.07 0.01 0.29 -0.51 4.01 3.87 2dibA8 LEU 94 H -0.02 0.16 0.15 -0.55 8.37 8.11 2dibA8 LEU 94 HA -0.28 0.40 0.89 -0.75 4.35 4.61 2dibA8 LEU 94 HB2 -0.06 -0.02 -0.02 -0.04 1.64 1.50 2dibA8 LEU 94 HB3 -0.03 -0.03 0.16 -0.04 1.64 1.71 2dibA8 LEU 94 HG -0.02 0.04 -0.36 -0.04 1.64 1.25 2dibA8 LEU 94 HD13 -0.06 0.02 -0.27 -0.04 0.93 0.58 2dibA8 LEU 94 HD23 -0.01 -0.00 -0.06 -0.04 0.89 0.77 2dibA8 HIS 95 H -0.47 0.42 0.28 -0.55 8.41 8.10 2dibA8 HIS 95 HA -0.03 0.38 0.92 -0.75 4.63 5.15 2dibA8 HIS 95 HB2 -0.08 -0.08 -0.09 -0.04 3.26 2.96 2dibA8 HIS 95 HB3 -0.08 -0.04 -0.32 -0.04 3.20 2.72 2dibA8 HIS 95 HD2 -0.02 -0.03 -0.03 -0.04 6.97 6.85 2dibA8 HIS 95 HE1 -0.04 -0.03 -0.15 -0.04 7.75 7.49 2dibA8 VAL 96 H 0.07 0.54 0.30 -0.55 8.24 8.60 2dibA8 VAL 96 HA 0.03 0.40 1.05 -0.75 4.13 4.86 2dibA8 VAL 96 HB 0.02 -0.03 0.20 -0.04 2.12 2.28 2dibA8 VAL 96 HG13 -0.00 0.00 -0.15 -0.04 0.97 0.77 2dibA8 VAL 96 HG23 0.01 0.03 -0.13 -0.04 0.95 0.82 2dibA8 VAL 97 H 0.06 0.39 0.12 -0.55 8.24 8.25 2dibA8 VAL 97 HA 0.02 0.28 0.75 -0.75 4.13 4.43 2dibA8 VAL 97 HB 0.13 -0.02 0.07 -0.04 2.12 2.26 2dibA8 VAL 97 HG13 0.07 -0.01 -0.26 -0.04 0.97 0.72 2dibA8 VAL 97 HG23 -0.08 0.01 -0.18 -0.04 0.95 0.66 2dibA8 GLU 98 H 0.05 0.46 0.23 -0.55 8.60 8.79 2dibA8 GLU 98 HA -0.03 0.11 0.97 -0.75 4.29 4.59 2dibA8 GLU 98 HB2 0.01 0.04 0.17 -0.04 2.09 2.27 2dibA8 GLU 98 HB3 -0.01 0.03 -0.04 -0.04 1.99 1.92 2dibA8 GLU 98 HG2 -0.04 0.03 -0.03 -0.04 2.34 2.26 2dibA8 GLU 98 HG3 -0.02 -0.02 -0.27 -0.04 2.34 2.00 2dibA8 VAL 99 H -0.02 0.17 0.16 -0.55 8.24 8.00 2dibA8 VAL 99 HA 0.05 0.34 0.97 -0.75 4.13 4.74 2dibA8 VAL 99 HB 0.08 -0.03 0.04 -0.04 2.12 2.17 2dibA8 VAL 99 HG13 0.10 0.01 -0.10 -0.04 0.97 0.94 2dibA8 VAL 99 HG23 0.21 -0.01 -0.22 -0.04 0.95 0.89 2dibA8 THR 100 H 0.02 0.38 0.19 -0.55 8.28 8.32 2dibA8 THR 100 HA 0.03 0.18 0.56 -0.75 4.39 4.41 2dibA8 THR 100 HB 0.00 -0.12 -0.25 -0.04 4.32 3.92 2dibA8 THR 100 HG23 -0.01 0.02 -0.42 -0.04 1.22 0.78 2dibA8 TYR 101 H 0.13 0.87 0.11 -0.55 8.29 8.85 2dibA8 TYR 101 HA -0.02 0.24 0.99 -0.75 4.56 5.01 2dibA8 TYR 101 HB2 -0.01 -0.08 -0.01 -0.04 3.06 2.92 2dibA8 TYR 101 HB3 0.01 0.10 0.15 -0.04 2.98 3.20 2dibA8 TYR 101 HD2 0.01 0.02 -0.33 -0.04 7.15 6.81 2dibA8 TYR 101 HE2 0.14 0.02 -0.12 -0.04 6.85 6.84 2dibA8 ASP 102 H -0.11 0.35 0.14 -0.55 8.40 8.24 2dibA8 ASP 102 HA -0.06 0.03 0.31 -0.75 4.63 4.15 2dibA8 ASP 102 HB2 0.33 -0.07 -0.14 -0.04 2.71 2.79 2dibA8 ASP 102 HB3 0.25 0.22 0.17 -0.04 2.70 3.30 2dibA8 ASP 103 H -0.02 0.08 -0.20 -0.55 8.40 7.71 2dibA8 ASP 103 HA -0.00 -0.00 0.16 -0.75 4.63 4.03 2dibA8 ASP 103 HB2 0.01 0.25 0.09 -0.04 2.71 3.01 2dibA8 ASP 103 HB3 0.00 -0.00 0.14 -0.04 2.70 2.80 2dibA8 VAL 104 H 0.06 -0.08 -0.82 -0.55 8.24 6.85 2dibA8 VAL 104 HA 0.02 0.22 0.76 -0.75 4.13 4.38 2dibA8 VAL 104 HB 0.08 0.14 -0.01 -0.04 2.12 2.29 2dibA8 VAL 104 HG13 0.01 0.03 -0.16 -0.04 0.97 0.81 2dibA8 VAL 104 HG23 0.04 0.03 -0.24 -0.04 0.95 0.73 2dibA8 PRO 105 HA -0.00 0.11 0.60 -0.51 4.44 4.63 2dibA8 PRO 105 HB2 -0.05 0.15 -0.02 -0.04 2.28 2.31 2dibA8 PRO 105 HB3 -0.03 0.01 0.09 -0.04 2.02 2.04 2dibA8 PRO 105 HG2 -0.03 0.06 0.05 -0.04 2.03 2.08 2dibA8 PRO 105 HG3 -0.03 0.03 0.03 -0.04 2.03 2.02 2dibA8 PRO 105 HD2 -0.00 0.14 0.20 -0.04 3.68 3.98 2dibA8 PRO 105 HD3 -0.01 0.11 0.01 -0.04 3.65 3.72 2dibA8 ILE 106 H -0.03 0.10 0.19 -0.55 8.25 7.97 2dibA8 ILE 106 HA -0.01 0.39 0.74 -0.75 4.18 4.54 2dibA8 ILE 106 HB 0.01 0.03 0.08 -0.04 1.89 1.98 2dibA8 ILE 106 HG12 -0.03 0.05 0.11 -0.04 1.49 1.57 2dibA8 ILE 106 HG13 -0.16 -0.29 -0.00 -0.04 1.21 0.72 2dibA8 ILE 106 HG23 0.06 0.00 -0.05 -0.04 0.93 0.91 2dibA8 ILE 106 HD13 0.17 0.02 -0.11 -0.04 0.88 0.91 2dibA8 PRO 107 HA -0.06 0.15 0.43 -0.51 4.44 4.45 2dibA8 PRO 107 HB2 -0.02 0.02 0.14 -0.04 2.28 2.37 2dibA8 PRO 107 HB3 -0.03 0.04 0.19 -0.04 2.02 2.18 2dibA8 PRO 107 HG2 -0.00 -0.01 0.00 -0.04 2.03 1.98 2dibA8 PRO 107 HG3 -0.01 0.03 0.23 -0.04 2.03 2.24 2dibA8 PRO 107 HD2 -0.01 -0.08 0.24 -0.04 3.68 3.79 2dibA8 PRO 107 HD3 -0.02 0.44 0.42 -0.04 3.65 4.45 2dibA8 ASN 108 H -0.10 -0.12 -0.83 -0.55 8.53 6.92 2dibA8 ASN 108 HA -0.09 0.22 0.81 -0.75 4.76 4.94 2dibA8 ASN 108 HB2 0.08 -0.09 -0.08 -0.04 2.88 2.75 2dibA8 ASN 108 HB3 0.25 -0.00 0.05 -0.04 2.79 3.05 2dibA8 ASN 108 HD21 0.08 0.05 -0.02 -0.04 7.03 7.10 2dibA8 ASN 108 HD22 0.14 -0.04 0.02 -0.04 7.74 7.82 2dibA8 SER 109 H -0.32 0.20 -0.08 -0.55 8.46 7.70 2dibA8 SER 109 HA -0.94 0.14 0.47 -0.75 4.49 3.40 2dibA8 SER 109 HB2 -0.27 -0.01 0.18 -0.04 3.95 3.81 2dibA8 SER 109 HB3 -0.24 0.04 0.16 -0.04 3.93 3.84 2dibA8 PRO 110 HA -0.23 0.02 0.49 -0.51 4.44 4.21 2dibA8 PRO 110 HB2 -0.06 0.10 -0.02 -0.04 2.28 2.26 2dibA8 PRO 110 HB3 -0.08 -0.04 0.05 -0.04 2.02 1.92 2dibA8 PRO 110 HG2 -0.08 0.04 0.01 -0.04 2.03 1.96 2dibA8 PRO 110 HG3 -0.06 0.00 0.05 -0.04 2.03 1.98 2dibA8 PRO 110 HD2 -0.11 0.13 0.28 -0.04 3.68 3.93 2dibA8 PRO 110 HD3 -0.10 0.05 0.19 -0.04 3.65 3.75 2dibA8 PHE 111 H -0.03 0.48 0.34 -0.55 8.34 8.58 2dibA8 PHE 111 HA -0.06 0.31 0.91 -0.75 4.62 5.03 2dibA8 PHE 111 HB2 -0.11 -0.11 0.12 -0.04 3.15 3.01 2dibA8 PHE 111 HB3 -0.10 0.05 0.08 -0.04 3.06 3.04 2dibA8 PHE 111 HD2 -0.12 -0.01 -0.01 -0.04 7.28 7.10 2dibA8 PHE 111 HE2 -0.10 -0.04 -0.09 -0.04 7.38 7.11 2dibA8 PHE 111 HZ -0.08 -0.07 -0.15 -0.04 7.32 6.98 2dibA8 LYS 112 H 0.16 0.24 0.15 -0.55 8.42 8.41 2dibA8 LYS 112 HA 0.02 0.32 0.98 -0.75 4.32 4.89 2dibA8 LYS 112 HB2 0.03 0.00 0.11 -0.04 1.87 1.96 2dibA8 LYS 112 HB3 -0.00 -0.04 -0.01 -0.04 1.79 1.70 2dibA8 LYS 112 HG2 -0.00 -0.01 -0.07 -0.04 1.46 1.34 2dibA8 LYS 112 HG3 0.01 0.12 -0.31 -0.04 1.46 1.24 2dibA8 LYS 112 HD2 0.00 0.02 -0.07 -0.04 1.69 1.60 2dibA8 LYS 112 HD3 -0.00 -0.04 -0.05 -0.04 1.68 1.55 2dibA8 LYS 112 HE2 -0.01 0.04 -0.13 -0.04 2.99 2.85 2dibA8 LYS 112 HE3 -0.01 -0.00 -0.07 -0.04 2.99 2.87 2dibA8 VAL 113 H -0.04 0.42 0.15 -0.55 8.24 8.22 2dibA8 VAL 113 HA -0.05 0.29 0.78 -0.75 4.13 4.40 2dibA8 VAL 113 HB -0.05 -0.12 0.16 -0.04 2.12 2.08 2dibA8 VAL 113 HG13 0.03 0.00 -0.29 -0.04 0.97 0.67 2dibA8 VAL 113 HG23 0.01 0.12 -0.13 -0.04 0.95 0.90 2dibA8 ALA 114 H -0.06 0.34 0.06 -0.55 8.40 8.19 2dibA8 ALA 114 HA -0.13 0.07 0.57 -0.75 4.34 4.10 2dibA8 ALA 114 HB3 -0.03 0.01 0.05 -0.04 1.41 1.40 2dibA8 VAL 115 H -0.18 0.64 0.19 -0.55 8.24 8.34 2dibA8 VAL 115 HA -0.01 0.01 0.35 -0.75 4.13 3.73 2dibA8 VAL 115 HB 0.02 -0.27 0.24 -0.04 2.12 2.08 2dibA8 VAL 115 HG13 0.11 0.09 -0.21 -0.04 0.97 0.92 2dibA8 VAL 115 HG23 0.04 0.06 0.01 -0.04 0.95 1.01 2dibA8 THR 116 H 0.16 0.14 0.07 -0.55 8.28 8.09 2dibA8 THR 116 HA 0.07 0.18 0.86 -0.75 4.39 4.75 2dibA8 THR 116 HB 0.09 0.09 -0.06 -0.04 4.32 4.39 2dibA8 THR 116 HG23 0.30 -0.01 -0.06 -0.04 1.22 1.41 2dibA8 GLU 117 H 0.04 0.16 0.10 -0.55 8.60 8.35 2dibA8 GLU 117 HA 0.03 -0.05 0.42 -0.75 4.29 3.94 2dibA8 GLU 117 HB2 0.00 -0.01 0.19 -0.04 2.09 2.23 2dibA8 GLU 117 HB3 -0.02 0.09 0.02 -0.04 1.99 2.04 2dibA8 GLU 117 HG2 0.03 -0.03 0.01 -0.04 2.34 2.31 2dibA8 GLU 117 HG3 0.01 0.02 0.04 -0.04 2.34 2.37 2dibA8 GLY 118 H -0.08 0.05 0.14 -0.55 8.43 8.00 2dibA8 GLY 118 HA2 -0.52 0.20 0.78 -0.51 4.01 3.95 2dibA8 GLY 118 HA3 -1.01 -0.04 0.39 -0.51 4.01 2.84 2dibA8 CYS 119 H -0.30 0.15 0.12 -0.55 8.50 7.92 2dibA8 CYS 119 HA -0.09 0.15 0.89 -0.75 4.58 4.77 2dibA8 CYS 119 HB2 -0.12 -0.05 0.03 -0.04 2.97 2.79 2dibA8 CYS 119 HB3 -0.05 0.03 0.01 -0.04 2.97 2.92 2dibA8 GLN 120 H -0.03 0.13 0.11 -0.55 8.47 8.13 2dibA8 GLN 120 HA 0.01 0.16 0.56 -0.75 4.36 4.34 2dibA8 GLN 120 HB2 0.01 -0.04 0.03 -0.04 2.15 2.10 2dibA8 GLN 120 HB3 -0.00 0.00 0.04 -0.04 2.02 2.02 2dibA8 GLN 120 HG2 -0.01 -0.03 0.09 -0.04 2.40 2.41 2dibA8 GLN 120 HG3 -0.00 0.02 -0.22 -0.04 2.39 2.15 2dibA8 GLN 120 HE21 -0.01 0.01 -0.02 -0.04 6.97 6.92 2dibA8 GLN 120 HE22 -0.00 -0.00 -0.01 -0.04 7.69 7.63 2dibA8 PRO 121 HA 0.01 0.12 0.41 -0.51 4.44 4.47 2dibA8 PRO 121 HB2 0.02 0.00 0.06 -0.04 2.28 2.32 2dibA8 PRO 121 HB3 0.03 0.10 0.13 -0.04 2.02 2.24 2dibA8 PRO 121 HG2 0.02 -0.12 0.17 -0.04 2.03 2.06 2dibA8 PRO 121 HG3 0.03 0.11 0.11 -0.04 2.03 2.25 2dibA8 PRO 121 HD2 0.02 0.03 0.22 -0.04 3.68 3.91 2dibA8 PRO 121 HD3 0.03 0.30 0.22 -0.04 3.65 4.16 2dibA8 SER 122 H 0.01 0.11 -0.00 -0.55 8.46 8.03 2dibA8 SER 122 HA 0.01 -0.01 0.27 -0.75 4.49 4.00 2dibA8 SER 122 HB2 0.01 -0.05 -0.07 -0.04 3.95 3.79 2dibA8 SER 122 HB3 0.00 0.14 -0.19 -0.04 3.93 3.85 2dibA8 SER 123 H 0.01 0.07 -0.44 -0.55 8.46 7.56 2dibA8 SER 123 HA 0.01 0.09 0.72 -0.75 4.49 4.55 2dibA8 SER 123 HB2 0.01 -0.08 -0.02 -0.04 3.95 3.81 2dibA8 SER 123 HB3 0.01 0.19 -0.11 -0.04 3.93 3.97 2dibA8 GLY 124 H 0.01 0.16 0.02 -0.55 8.43 8.07 2dibA8 GLY 124 HA2 0.01 0.24 0.88 -0.51 4.01 4.63 2dibA8 GLY 124 HA3 0.01 -0.00 0.31 -0.51 4.01 3.81 2dibA8 PRO 125 HA 0.00 0.03 0.41 -0.51 4.44 4.38 2dibA8 PRO 125 HB2 0.01 0.01 0.11 -0.04 2.28 2.36 2dibA8 PRO 125 HB3 0.01 0.01 0.05 -0.04 2.02 2.05 2dibA8 PRO 125 HG2 0.01 0.01 0.13 -0.04 2.03 2.14 2dibA8 PRO 125 HG3 0.01 0.04 0.04 -0.04 2.03 2.08 2dibA8 PRO 125 HD2 0.01 0.14 0.17 -0.04 3.68 3.96 2dibA8 PRO 125 HD3 0.01 0.11 -0.36 -0.04 3.65 3.37 2dibA8 SER 126 H 0.00 0.38 0.33 -0.55 8.46 8.63 2dibA8 SER 126 HA 0.00 -0.00 0.41 -0.75 4.49 4.15 2dibA8 SER 126 HB2 0.00 0.17 -0.29 -0.04 3.95 3.79 2dibA8 SER 126 HB3 0.00 0.05 -0.18 -0.04 3.93 3.77 2dibA8 SER 127 H 0.00 0.09 0.13 -0.55 8.46 8.13 2dibA8 SER 127 HA 0.00 0.01 0.40 -0.75 4.49 4.14 2dibA8 SER 127 HB2 -0.00 -0.01 0.13 -0.04 3.95 4.03 2dibA8 SER 127 HB3 -0.00 0.05 -0.01 -0.04 3.93 3.93 2dibA8 GLY 128 H 0.00 0.11 0.11 -0.55 8.43 8.10 2dibA8 GLY 128 HA2 0.00 0.06 0.18 -0.51 4.01 3.73 2dibA8 GLY 128 HA3 0.00 0.19 0.32 -0.51 4.01 4.01