============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 17 0.840 2.410 7.619 -14.191 -99.200 -91.000 PHE 27 1.000 1.406 -18.460 -7.187 -99.200 -91.000 PHE 32 1.000 4.842 0.808 -7.980 -99.200 -91.000 TYR 41 0.840 19.077 12.637 -6.474 -99.200 -91.000 TYR 70 0.840 3.587 -6.242 -6.482 -99.200 -91.000 PHE 71 1.000 5.148 -14.351 -9.794 -99.200 -91.000 TYR 78 0.840 0.996 -8.995 -1.068 -99.200 -91.000 PHE 84 1.000 11.173 12.482 -4.581 -99.200 -91.000 HIS 88 0.900 5.349 6.642 3.596 -99.200 -91.000 PHE 94 1.000 0.130 4.763 -3.723 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2di8A12 GLY 1 HA2 0.00 -0.04 0.15 -0.51 4.01 3.61 2di8A12 GLY 1 HA3 0.00 -0.11 0.23 -0.51 4.01 3.62 2di8A12 SER 2 H 0.00 0.08 0.09 -0.55 8.46 8.08 2di8A12 SER 2 HA 0.00 0.12 0.72 -0.75 4.49 4.57 2di8A12 SER 2 HB2 -0.00 0.02 0.04 -0.04 3.95 3.97 2di8A12 SER 2 HB3 -0.00 0.03 0.06 -0.04 3.93 3.97 2di8A12 SER 3 H 0.00 -0.02 0.16 -0.55 8.46 8.05 2di8A12 SER 3 HA 0.00 0.26 0.92 -0.75 4.49 4.92 2di8A12 SER 3 HB2 0.01 -0.07 0.08 -0.04 3.95 3.93 2di8A12 SER 3 HB3 0.01 0.04 -0.06 -0.04 3.93 3.88 2di8A12 GLY 4 H 0.01 -0.05 0.07 -0.55 8.43 7.91 2di8A12 GLY 4 HA2 -0.00 0.02 0.27 -0.51 4.01 3.78 2di8A12 GLY 4 HA3 0.00 0.22 0.74 -0.51 4.01 4.46 2di8A12 SER 5 H -0.00 0.06 0.12 -0.55 8.46 8.09 2di8A12 SER 5 HA 0.03 0.05 0.49 -0.75 4.49 4.31 2di8A12 SER 5 HB2 -0.01 -0.03 0.13 -0.04 3.95 4.00 2di8A12 SER 5 HB3 0.04 0.13 -0.00 -0.04 3.93 4.05 2di8A12 SER 6 H 0.04 0.13 0.22 -0.55 8.46 8.30 2di8A12 SER 6 HA 0.02 0.03 0.37 -0.75 4.49 4.15 2di8A12 SER 6 HB2 0.04 0.05 0.21 -0.04 3.95 4.21 2di8A12 SER 6 HB3 0.07 0.08 0.05 -0.04 3.93 4.09 2di8A12 GLY 7 H 0.02 0.11 0.19 -0.55 8.43 8.21 2di8A12 GLY 7 HA2 -0.01 0.12 0.48 -0.51 4.01 4.09 2di8A12 GLY 7 HA3 0.02 -0.00 0.33 -0.51 4.01 3.84 2di8A12 ILE 8 H 0.06 0.06 -0.10 -0.55 8.25 7.72 2di8A12 ILE 8 HA 0.03 0.34 0.90 -0.75 4.18 4.70 2di8A12 ILE 8 HB 0.02 -0.00 0.02 -0.04 1.89 1.88 2di8A12 ILE 8 HG12 0.00 0.02 -0.06 -0.04 1.49 1.42 2di8A12 ILE 8 HG13 0.03 0.10 -0.58 -0.04 1.21 0.72 2di8A12 ILE 8 HG23 -0.06 -0.01 0.12 -0.04 0.93 0.94 2di8A12 ILE 8 HD13 0.02 -0.01 -0.00 -0.04 0.88 0.85 2di8A12 GLY 9 H -0.07 0.40 0.20 -0.55 8.43 8.42 2di8A12 GLY 9 HA2 0.16 0.33 0.90 -0.51 4.01 4.88 2di8A12 GLY 9 HA3 0.40 -0.08 -0.03 -0.51 4.01 3.80 2di8A12 ASP 10 H 0.24 0.29 0.04 -0.55 8.40 8.42 2di8A12 ASP 10 HA 0.16 0.24 0.96 -0.75 4.63 5.24 2di8A12 ASP 10 HB2 0.08 0.02 0.18 -0.04 2.71 2.96 2di8A12 ASP 10 HB3 0.08 -0.06 0.05 -0.04 2.70 2.73 2di8A12 ALA 11 H 0.26 0.34 0.04 -0.55 8.40 8.50 2di8A12 ALA 11 HA 0.17 -0.01 0.26 -0.75 4.34 4.00 2di8A12 ALA 11 HB3 0.16 0.05 -0.11 -0.04 1.41 1.47 2di8A12 ARG 12 H 0.08 0.00 -0.47 -0.55 8.46 7.52 2di8A12 ARG 12 HA 0.04 0.08 0.36 -0.75 4.34 4.06 2di8A12 ARG 12 HB2 0.04 -0.05 0.00 -0.04 1.90 1.86 2di8A12 ARG 12 HB3 0.03 0.04 0.01 -0.04 1.80 1.83 2di8A12 ARG 12 HG2 0.06 -0.06 0.00 -0.04 1.67 1.63 2di8A12 ARG 12 HG3 0.04 -0.00 0.00 -0.04 1.67 1.67 2di8A12 ARG 12 HD2 0.04 0.03 0.02 -0.04 3.22 3.27 2di8A12 ARG 12 HD3 0.04 -0.00 -0.01 -0.04 3.22 3.21 2di8A12 ARG 13 H 0.02 0.37 -0.20 -0.55 8.46 8.10 2di8A12 ARG 13 HA 0.00 0.06 0.46 -0.75 4.34 4.10 2di8A12 ARG 13 HB2 -0.02 -0.03 0.10 -0.04 1.90 1.92 2di8A12 ARG 13 HB3 -0.01 -0.06 -0.10 -0.04 1.80 1.59 2di8A12 ARG 13 HG2 0.03 -0.08 0.06 -0.04 1.67 1.64 2di8A12 ARG 13 HG3 0.03 0.06 0.07 -0.04 1.67 1.79 2di8A12 ARG 13 HD2 0.02 -0.01 -0.01 -0.04 3.22 3.19 2di8A12 ARG 13 HD3 0.01 -0.00 -0.02 -0.04 3.22 3.17 2di8A12 ALA 14 H -0.13 0.16 -0.20 -0.55 8.40 7.68 2di8A12 ALA 14 HA -0.22 0.03 0.51 -0.75 4.34 3.90 2di8A12 ALA 14 HB3 -0.42 -0.06 0.00 -0.04 1.41 0.89 2di8A12 LYS 15 H -0.09 0.56 0.41 -0.55 8.42 8.75 2di8A12 LYS 15 HA 0.01 0.26 0.96 -0.75 4.32 4.80 2di8A12 LYS 15 HB2 0.08 -0.07 0.17 -0.04 1.87 2.01 2di8A12 LYS 15 HB3 0.18 -0.08 -0.01 -0.04 1.79 1.85 2di8A12 LYS 15 HG2 0.08 -0.01 0.04 -0.04 1.46 1.53 2di8A12 LYS 15 HG3 0.03 0.27 -0.20 -0.04 1.46 1.52 2di8A12 LYS 15 HD2 0.04 0.04 0.01 -0.04 1.69 1.74 2di8A12 LYS 15 HD3 0.08 -0.08 0.02 -0.04 1.68 1.66 2di8A12 LYS 15 HE2 0.08 0.03 0.00 -0.04 2.99 3.07 2di8A12 LYS 15 HE3 0.05 -0.02 0.00 -0.04 2.99 2.98 2di8A12 VAL 16 H 0.04 0.29 0.13 -0.55 8.24 8.15 2di8A12 VAL 16 HA -0.30 0.18 1.04 -0.75 4.13 4.29 2di8A12 VAL 16 HB -0.33 0.00 -0.07 -0.04 2.12 1.69 2di8A12 VAL 16 HG13 -0.23 0.01 -0.34 -0.04 0.97 0.38 2di8A12 VAL 16 HG23 -0.11 0.01 -0.01 -0.04 0.95 0.80 2di8A12 TYR 17 H -0.60 0.41 0.23 -0.55 8.29 7.78 2di8A12 TYR 17 HA 0.07 0.19 0.89 -0.75 4.56 4.96 2di8A12 TYR 17 HB2 0.05 0.02 0.01 -0.04 3.06 3.10 2di8A12 TYR 17 HB3 0.04 0.10 -0.03 -0.04 2.98 3.05 2di8A12 TYR 17 HD2 0.04 0.02 -0.14 -0.04 7.15 7.03 2di8A12 TYR 17 HE2 0.02 0.01 -0.05 -0.04 6.85 6.78 2di8A12 GLY 18 H 0.18 0.31 0.17 -0.55 8.43 8.54 2di8A12 GLY 18 HA2 0.18 0.10 0.41 -0.51 4.01 4.18 2di8A12 GLY 18 HA3 0.21 -0.03 0.66 -0.51 4.01 4.33 2di8A12 ARG 19 H 0.15 0.28 0.31 -0.55 8.46 8.65 2di8A12 ARG 19 HA 0.08 0.20 1.04 -0.75 4.34 4.91 2di8A12 ARG 19 HB2 0.06 -0.01 0.02 -0.04 1.90 1.93 2di8A12 ARG 19 HB3 0.05 0.05 0.09 -0.04 1.80 1.95 2di8A12 ARG 19 HG2 0.03 0.03 -0.01 -0.04 1.67 1.68 2di8A12 ARG 19 HG3 0.05 -0.00 0.08 -0.04 1.67 1.76 2di8A12 ARG 19 HD2 0.03 -0.01 0.05 -0.04 3.22 3.25 2di8A12 ARG 19 HD3 0.05 0.04 0.08 -0.04 3.22 3.35 2di8A12 GLY 20 H 0.20 0.12 0.03 -0.55 8.43 8.23 2di8A12 GLY 20 HA2 0.19 0.30 0.47 -0.51 4.01 4.47 2di8A12 GLY 20 HA3 0.34 0.05 0.11 -0.51 4.01 4.01 2di8A12 LEU 21 H 0.12 -0.09 -1.05 -0.55 8.37 6.81 2di8A12 LEU 21 HA 0.10 0.23 0.73 -0.75 4.35 4.64 2di8A12 LEU 21 HB2 0.10 -0.06 -0.18 -0.04 1.64 1.47 2di8A12 LEU 21 HB3 0.31 0.09 -0.13 -0.04 1.64 1.87 2di8A12 LEU 21 HG -0.12 -0.19 -0.47 -0.04 1.64 0.82 2di8A12 LEU 21 HD13 -0.07 0.00 -0.40 -0.04 0.93 0.42 2di8A12 LEU 21 HD23 -1.20 0.04 -0.21 -0.04 0.89 -0.52 2di8A12 SER 22 H 0.08 -0.05 -0.08 -0.55 8.46 7.86 2di8A12 SER 22 HA 0.01 0.22 0.78 -0.75 4.49 4.75 2di8A12 SER 22 HB2 0.04 -0.05 0.23 -0.04 3.95 4.14 2di8A12 SER 22 HB3 0.02 0.02 0.07 -0.04 3.93 3.99 2di8A12 GLU 23 H 0.05 0.09 0.22 -0.55 8.60 8.42 2di8A12 GLU 23 HA 0.04 0.24 0.97 -0.75 4.29 4.79 2di8A12 GLU 23 HB2 0.03 -0.03 0.23 -0.04 2.09 2.27 2di8A12 GLU 23 HB3 0.02 -0.00 0.04 -0.04 1.99 2.01 2di8A12 GLU 23 HG2 0.03 -0.06 0.09 -0.04 2.34 2.36 2di8A12 GLU 23 HG3 0.04 0.06 -0.09 -0.04 2.34 2.31 2di8A12 GLY 24 H 0.03 0.30 0.30 -0.55 8.43 8.52 2di8A12 GLY 24 HA2 0.02 0.03 0.36 -0.51 4.01 3.91 2di8A12 GLY 24 HA3 0.06 0.09 0.29 -0.51 4.01 3.93 2di8A12 ARG 25 H -0.03 0.29 0.18 -0.55 8.46 8.34 2di8A12 ARG 25 HA -0.02 0.06 0.81 -0.75 4.34 4.43 2di8A12 ARG 25 HB2 -0.02 -0.04 -0.08 -0.04 1.90 1.72 2di8A12 ARG 25 HB3 -0.03 0.12 0.08 -0.04 1.80 1.93 2di8A12 ARG 25 HG2 -0.00 -0.00 0.12 -0.04 1.67 1.74 2di8A12 ARG 25 HG3 0.00 0.02 -0.21 -0.04 1.67 1.44 2di8A12 ARG 25 HD2 0.01 -0.05 -0.05 -0.04 3.22 3.09 2di8A12 ARG 25 HD3 0.01 0.03 -0.07 -0.04 3.22 3.15 2di8A12 THR 26 H -0.08 0.33 0.16 -0.55 8.28 8.13 2di8A12 THR 26 HA -0.32 0.03 0.32 -0.75 4.39 3.67 2di8A12 THR 26 HB -0.74 0.06 -0.13 -0.04 4.32 3.47 2di8A12 THR 26 HG23 -0.16 -0.02 -0.41 -0.04 1.22 0.60 2di8A12 PHE 27 H -0.83 0.49 0.09 -0.55 8.34 7.54 2di8A12 PHE 27 HA -1.41 0.06 0.31 -0.75 4.62 2.83 2di8A12 PHE 27 HB2 -0.05 0.09 -0.14 -0.04 3.15 3.00 2di8A12 PHE 27 HB3 0.15 -0.04 0.19 -0.04 3.06 3.31 2di8A12 PHE 27 HD2 0.05 0.02 -0.02 -0.04 7.28 7.29 2di8A12 PHE 27 HE2 0.05 -0.02 0.04 -0.04 7.38 7.40 2di8A12 PHE 27 HZ 0.03 -0.01 0.06 -0.04 7.32 7.36 2di8A12 GLU 28 H -0.45 0.12 -0.81 -0.55 8.60 6.92 2di8A12 GLU 28 HA 0.09 0.12 0.90 -0.75 4.29 4.65 2di8A12 GLU 28 HB2 -0.01 0.10 -0.17 -0.04 2.09 1.97 2di8A12 GLU 28 HB3 -0.10 -0.02 -0.18 -0.04 1.99 1.65 2di8A12 GLU 28 HG2 -0.03 -0.10 -0.15 -0.04 2.34 2.02 2di8A12 GLU 28 HG3 -0.04 0.06 -0.55 -0.04 2.34 1.76 2di8A12 MET 29 H 0.22 0.16 0.05 -0.55 8.47 8.35 2di8A12 MET 29 HA 0.06 0.19 0.47 -0.75 4.52 4.49 2di8A12 MET 29 HB2 0.15 0.01 0.10 -0.04 2.15 2.37 2di8A12 MET 29 HB3 0.02 -0.03 0.13 -0.04 2.03 2.12 2di8A12 MET 29 HG2 -0.02 -0.02 -0.08 -0.04 2.63 2.47 2di8A12 MET 29 HG3 -0.04 0.01 -0.15 -0.04 2.56 2.34 2di8A12 MET 29 HE3 0.04 -0.05 -0.38 -0.04 2.10 1.67 2di8A12 SER 30 H -0.51 0.52 0.43 -0.55 8.46 8.35 2di8A12 SER 30 HA -0.14 0.10 0.99 -0.75 4.49 4.69 2di8A12 SER 30 HB2 -0.75 0.02 0.23 -0.04 3.95 3.41 2di8A12 SER 30 HB3 -0.09 -0.07 0.01 -0.04 3.93 3.74 2di8A12 ASP 31 H -0.07 0.18 0.20 -0.55 8.40 8.16 2di8A12 ASP 31 HA -0.16 0.33 1.11 -0.75 4.63 5.17 2di8A12 ASP 31 HB2 -0.14 -0.02 0.03 -0.04 2.71 2.54 2di8A12 ASP 31 HB3 -0.14 -0.02 0.07 -0.04 2.70 2.57 2di8A12 PHE 32 H -0.51 0.54 0.34 -0.55 8.34 8.15 2di8A12 PHE 32 HA 0.01 0.04 0.84 -0.75 4.62 4.75 2di8A12 PHE 32 HB2 -0.02 0.10 -0.19 -0.04 3.15 3.00 2di8A12 PHE 32 HB3 0.04 -0.18 -0.28 -0.04 3.06 2.60 2di8A12 PHE 32 HD2 -0.00 0.07 -0.46 -0.04 7.28 6.85 2di8A12 PHE 32 HE2 -0.03 0.03 -0.18 -0.04 7.38 7.16 2di8A12 PHE 32 HZ -0.07 -0.03 -0.17 -0.04 7.32 7.02 2di8A12 ILE 33 H 0.12 0.57 0.37 -0.55 8.25 8.76 2di8A12 ILE 33 HA -0.06 0.14 0.82 -0.75 4.18 4.32 2di8A12 ILE 33 HB -0.07 0.16 0.22 -0.04 1.89 2.16 2di8A12 ILE 33 HG12 0.07 -0.02 -0.04 -0.04 1.49 1.47 2di8A12 ILE 33 HG13 0.15 0.01 -0.02 -0.04 1.21 1.31 2di8A12 ILE 33 HG23 -0.26 -0.06 -0.15 -0.04 0.93 0.41 2di8A12 ILE 33 HD13 -0.01 -0.01 -0.10 -0.04 0.88 0.72 2di8A12 VAL 34 H -0.09 0.21 0.19 -0.55 8.24 8.00 2di8A12 VAL 34 HA -0.16 0.26 1.08 -0.75 4.13 4.56 2di8A12 VAL 34 HB -0.04 -0.04 0.33 -0.04 2.12 2.34 2di8A12 VAL 34 HG13 -0.08 -0.01 -0.16 -0.04 0.97 0.68 2di8A12 VAL 34 HG23 0.16 -0.01 -0.23 -0.04 0.95 0.83 2di8A12 ASP 35 H -0.30 0.61 0.22 -0.55 8.40 8.39 2di8A12 ASP 35 HA -0.04 -0.01 0.64 -0.75 4.63 4.46 2di8A12 ASP 35 HB2 0.13 -0.01 0.08 -0.04 2.71 2.87 2di8A12 ASP 35 HB3 0.01 0.07 0.28 -0.04 2.70 3.03 2di8A12 THR 36 H -0.07 0.31 0.33 -0.55 8.28 8.30 2di8A12 THR 36 HA -0.31 0.14 0.86 -0.75 4.39 4.34 2di8A12 THR 36 HB -0.27 0.02 0.06 -0.04 4.32 4.10 2di8A12 THR 36 HG23 -0.50 0.01 -0.26 -0.04 1.22 0.43 2di8A12 ARG 37 H -0.03 0.01 0.06 -0.55 8.46 7.95 2di8A12 ARG 37 HA 0.04 0.25 0.59 -0.75 4.34 4.47 2di8A12 ARG 37 HB2 0.03 0.05 0.05 -0.04 1.90 1.99 2di8A12 ARG 37 HB3 0.02 0.12 0.12 -0.04 1.80 2.03 2di8A12 ARG 37 HG2 0.02 -0.17 0.09 -0.04 1.67 1.56 2di8A12 ARG 37 HG3 0.02 0.02 -0.05 -0.04 1.67 1.62 2di8A12 ARG 37 HD2 0.03 0.01 -0.01 -0.04 3.22 3.21 2di8A12 ARG 37 HD3 0.03 0.31 0.08 -0.04 3.22 3.61 2di8A12 ASP 38 H -0.01 0.01 -0.14 -0.55 8.40 7.71 2di8A12 ASP 38 HA 0.02 0.15 0.45 -0.75 4.63 4.49 2di8A12 ASP 38 HB2 0.01 0.06 -0.03 -0.04 2.71 2.71 2di8A12 ASP 38 HB3 0.01 -0.01 0.03 -0.04 2.70 2.69 2di8A12 ALA 39 H -0.07 -0.05 -0.50 -0.55 8.40 7.24 2di8A12 ALA 39 HA 0.01 0.07 0.39 -0.75 4.34 4.06 2di8A12 ALA 39 HB3 -0.25 0.05 -0.12 -0.04 1.41 1.05 2di8A12 GLY 40 H 0.07 0.40 -0.27 -0.55 8.43 8.09 2di8A12 GLY 40 HA2 0.14 0.06 0.14 -0.51 4.01 3.84 2di8A12 GLY 40 HA3 0.20 0.08 0.66 -0.51 4.01 4.43 2di8A12 TYR 41 H 0.25 0.16 -0.23 -0.55 8.29 7.92 2di8A12 TYR 41 HA 0.17 0.18 0.78 -0.75 4.56 4.93 2di8A12 TYR 41 HB2 0.05 0.04 -0.17 -0.04 3.06 2.94 2di8A12 TYR 41 HB3 0.02 0.14 -0.18 -0.04 2.98 2.93 2di8A12 TYR 41 HD2 0.01 0.21 -0.03 -0.04 7.15 7.30 2di8A12 TYR 41 HE2 -0.01 -0.03 -0.00 -0.04 6.85 6.77 2di8A12 GLY 42 H -1.31 0.23 0.14 -0.55 8.43 6.95 2di8A12 GLY 42 HA2 -0.39 0.11 0.37 -0.51 4.01 3.59 2di8A12 GLY 42 HA3 -0.65 0.09 0.55 -0.51 4.01 3.49 2di8A12 GLY 43 H -0.28 0.16 0.16 -0.55 8.43 7.92 2di8A12 GLY 43 HA2 -0.20 0.11 0.59 -0.51 4.01 4.01 2di8A12 GLY 43 HA3 -0.15 0.06 0.35 -0.51 4.01 3.76 2di8A12 ILE 44 H -0.10 0.19 0.24 -0.55 8.25 8.03 2di8A12 ILE 44 HA -0.02 0.16 0.74 -0.75 4.18 4.30 2di8A12 ILE 44 HB -0.01 -0.03 0.11 -0.04 1.89 1.93 2di8A12 ILE 44 HG12 0.26 0.06 -0.01 -0.04 1.49 1.76 2di8A12 ILE 44 HG13 0.10 0.02 -0.13 -0.04 1.21 1.16 2di8A12 ILE 44 HG23 0.02 0.03 -0.16 -0.04 0.93 0.79 2di8A12 ILE 44 HD13 0.06 -0.00 -0.03 -0.04 0.88 0.87 2di8A12 SER 45 H -0.04 0.42 0.15 -0.55 8.46 8.45 2di8A12 SER 45 HA -0.03 0.17 0.91 -0.75 4.49 4.80 2di8A12 SER 45 HB2 -0.06 -0.02 -0.19 -0.04 3.95 3.65 2di8A12 SER 45 HB3 -0.07 -0.05 0.08 -0.04 3.93 3.84 2di8A12 LEU 46 H -0.00 0.22 0.08 -0.55 8.37 8.11 2di8A12 LEU 46 HA 0.01 0.41 1.04 -0.75 4.35 5.06 2di8A12 LEU 46 HB2 0.02 -0.01 0.04 -0.04 1.64 1.66 2di8A12 LEU 46 HB3 0.08 0.00 -0.11 -0.04 1.64 1.56 2di8A12 LEU 46 HG 0.02 -0.07 -0.39 -0.04 1.64 1.16 2di8A12 LEU 46 HD13 0.03 0.00 -0.15 -0.04 0.93 0.77 2di8A12 LEU 46 HD23 0.14 -0.00 -0.13 -0.04 0.89 0.85 2di8A12 ALA 47 H 0.03 0.41 0.11 -0.55 8.40 8.41 2di8A12 ALA 47 HA 0.02 0.10 0.75 -0.75 4.34 4.46 2di8A12 ALA 47 HB3 0.02 0.03 -0.03 -0.04 1.41 1.38 2di8A12 VAL 48 H 0.01 0.16 0.09 -0.55 8.24 7.96 2di8A12 VAL 48 HA 0.01 0.20 0.68 -0.75 4.13 4.26 2di8A12 VAL 48 HB -0.05 -0.01 0.07 -0.04 2.12 2.10 2di8A12 VAL 48 HG13 -0.04 -0.00 -0.34 -0.04 0.97 0.55 2di8A12 VAL 48 HG23 -0.17 -0.00 -0.15 -0.04 0.95 0.58 2di8A12 GLU 49 H 0.03 0.68 0.28 -0.55 8.60 9.04 2di8A12 GLU 49 HA 0.01 0.17 1.01 -0.75 4.29 4.72 2di8A12 GLU 49 HB2 -0.00 -0.01 0.30 -0.04 2.09 2.34 2di8A12 GLU 49 HB3 -0.02 0.02 0.09 -0.04 1.99 2.04 2di8A12 GLU 49 HG2 0.01 0.03 -0.19 -0.04 2.34 2.15 2di8A12 GLU 49 HG3 0.02 0.10 -0.07 -0.04 2.34 2.35 2di8A12 GLY 50 H -0.03 0.27 0.11 -0.55 8.43 8.23 2di8A12 GLY 50 HA2 -0.36 0.38 0.94 -0.51 4.01 4.46 2di8A12 GLY 50 HA3 -1.02 -0.02 0.28 -0.51 4.01 2.75 2di8A12 PRO 51 HA -0.14 0.10 0.40 -0.51 4.44 4.29 2di8A12 PRO 51 HB2 -0.10 0.03 0.01 -0.04 2.28 2.17 2di8A12 PRO 51 HB3 -0.15 0.01 0.09 -0.04 2.02 1.93 2di8A12 PRO 51 HG2 -0.24 0.10 -0.19 -0.04 2.03 1.66 2di8A12 PRO 51 HG3 -0.24 0.03 -0.23 -0.04 2.03 1.55 2di8A12 PRO 51 HD2 -1.78 0.09 0.02 -0.04 3.68 1.97 2di8A12 PRO 51 HD3 -0.56 0.11 0.04 -0.04 3.65 3.20 2di8A12 SER 52 H -0.14 0.08 -0.71 -0.55 8.46 7.14 2di8A12 SER 52 HA 0.01 0.14 0.54 -0.75 4.49 4.43 2di8A12 SER 52 HB2 0.03 0.11 -0.26 -0.04 3.95 3.80 2di8A12 SER 52 HB3 0.14 -0.13 -0.12 -0.04 3.93 3.78 2di8A12 LYS 53 H 0.06 0.15 0.12 -0.55 8.42 8.18 2di8A12 LYS 53 HA 0.07 0.13 0.67 -0.75 4.32 4.43 2di8A12 LYS 53 HB2 0.04 0.01 0.09 -0.04 1.87 1.97 2di8A12 LYS 53 HB3 0.06 -0.01 0.11 -0.04 1.79 1.90 2di8A12 LYS 53 HG2 0.05 0.01 -0.21 -0.04 1.46 1.27 2di8A12 LYS 53 HG3 0.04 0.04 0.05 -0.04 1.46 1.54 2di8A12 LYS 53 HD2 0.03 0.00 0.00 -0.04 1.69 1.68 2di8A12 LYS 53 HD3 0.04 -0.02 -0.04 -0.04 1.68 1.62 2di8A12 LYS 53 HE2 0.03 0.02 0.00 -0.04 2.99 3.00 2di8A12 LYS 53 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.96 2di8A12 VAL 54 H 0.08 0.24 0.20 -0.55 8.24 8.21 2di8A12 VAL 54 HA 0.11 0.23 0.92 -0.75 4.13 4.63 2di8A12 VAL 54 HB 0.12 -0.03 -0.20 -0.04 2.12 1.98 2di8A12 VAL 54 HG13 0.01 0.02 -0.45 -0.04 0.97 0.51 2di8A12 VAL 54 HG23 0.00 0.02 -0.03 -0.04 0.95 0.90 2di8A12 ASP 55 H 0.13 0.17 0.14 -0.55 8.40 8.29 2di8A12 ASP 55 HA 0.06 0.07 0.54 -0.75 4.63 4.55 2di8A12 ASP 55 HB2 0.09 -0.05 0.18 -0.04 2.71 2.89 2di8A12 ASP 55 HB3 0.05 0.05 -0.02 -0.04 2.70 2.74 2di8A12 ILE 56 H 0.05 0.16 0.25 -0.55 8.25 8.16 2di8A12 ILE 56 HA 0.07 0.26 0.84 -0.75 4.18 4.60 2di8A12 ILE 56 HB 0.03 -0.01 0.24 -0.04 1.89 2.11 2di8A12 ILE 56 HG12 0.05 0.13 -0.05 -0.04 1.49 1.58 2di8A12 ILE 56 HG13 0.03 -0.02 0.09 -0.04 1.21 1.27 2di8A12 ILE 56 HG23 0.02 -0.00 -0.15 -0.04 0.93 0.76 2di8A12 ILE 56 HD13 0.04 -0.00 -0.13 -0.04 0.88 0.75 2di8A12 GLN 57 H 0.02 0.80 0.39 -0.55 8.47 9.13 2di8A12 GLN 57 HA -0.01 0.14 0.95 -0.75 4.36 4.68 2di8A12 GLN 57 HB2 -0.02 -0.01 0.13 -0.04 2.15 2.21 2di8A12 GLN 57 HB3 -0.02 0.02 -0.01 -0.04 2.02 1.97 2di8A12 GLN 57 HG2 -0.00 0.01 -0.06 -0.04 2.40 2.31 2di8A12 GLN 57 HG3 0.01 -0.02 -0.31 -0.04 2.39 2.03 2di8A12 GLN 57 HE21 -0.01 -0.01 -0.07 -0.04 6.97 6.85 2di8A12 GLN 57 HE22 -0.03 -0.01 -0.06 -0.04 7.69 7.55 2di8A12 THR 58 H -0.02 0.22 0.23 -0.55 8.28 8.16 2di8A12 THR 58 HA -0.07 0.40 0.97 -0.75 4.39 4.94 2di8A12 THR 58 HB -0.04 -0.05 -0.03 -0.04 4.32 4.16 2di8A12 THR 58 HG23 -0.05 0.03 -0.22 -0.04 1.22 0.94 2di8A12 GLU 59 H -0.05 0.21 0.19 -0.55 8.60 8.41 2di8A12 GLU 59 HA -0.02 0.08 0.62 -0.75 4.29 4.22 2di8A12 GLU 59 HB2 -0.02 0.13 -0.13 -0.04 2.09 2.03 2di8A12 GLU 59 HB3 -0.03 -0.03 -0.05 -0.04 1.99 1.84 2di8A12 GLU 59 HG2 -0.01 -0.00 -0.33 -0.04 2.34 1.95 2di8A12 GLU 59 HG3 -0.01 -0.02 0.05 -0.04 2.34 2.32 2di8A12 ASP 60 H -0.01 0.16 0.14 -0.55 8.40 8.15 2di8A12 ASP 60 HA -0.00 0.09 0.66 -0.75 4.63 4.63 2di8A12 ASP 60 HB2 0.01 -0.01 0.09 -0.04 2.71 2.77 2di8A12 ASP 60 HB3 0.01 -0.03 0.20 -0.04 2.70 2.84 2di8A12 LEU 61 H -0.00 0.41 0.35 -0.55 8.37 8.58 2di8A12 LEU 61 HA -0.00 0.19 0.60 -0.75 4.35 4.39 2di8A12 LEU 61 HB2 0.00 -0.06 0.15 -0.04 1.64 1.70 2di8A12 LEU 61 HB3 0.01 -0.18 0.23 -0.04 1.64 1.66 2di8A12 LEU 61 HG -0.02 0.13 0.07 -0.04 1.64 1.79 2di8A12 LEU 61 HD13 -0.00 -0.02 -0.04 -0.04 0.93 0.83 2di8A12 LEU 61 HD23 -0.01 0.01 -0.09 -0.04 0.89 0.76 2di8A12 GLU 62 H 0.01 0.16 0.19 -0.55 8.60 8.41 2di8A12 GLU 62 HA 0.01 0.24 0.67 -0.75 4.29 4.45 2di8A12 GLU 62 HB2 0.01 0.06 0.11 -0.04 2.09 2.23 2di8A12 GLU 62 HB3 0.01 0.04 0.10 -0.04 1.99 2.10 2di8A12 GLU 62 HG2 0.01 -0.07 0.12 -0.04 2.34 2.35 2di8A12 GLU 62 HG3 0.01 0.03 -0.15 -0.04 2.34 2.20 2di8A12 ASP 63 H 0.02 -0.00 -0.03 -0.55 8.40 7.83 2di8A12 ASP 63 HA 0.02 0.22 0.53 -0.75 4.63 4.65 2di8A12 ASP 63 HB2 0.03 -0.09 0.01 -0.04 2.71 2.63 2di8A12 ASP 63 HB3 0.04 0.07 0.11 -0.04 2.70 2.88 2di8A12 GLY 64 H 0.02 0.11 -0.70 -0.55 8.43 7.31 2di8A12 GLY 64 HA2 0.03 0.10 0.21 -0.51 4.01 3.84 2di8A12 GLY 64 HA3 0.03 0.15 0.51 -0.51 4.01 4.19 2di8A12 THR 65 H 0.01 -0.10 -0.22 -0.55 8.28 7.42 2di8A12 THR 65 HA -0.01 0.25 0.97 -0.75 4.39 4.85 2di8A12 THR 65 HB -0.03 0.02 -0.01 -0.04 4.32 4.25 2di8A12 THR 65 HG23 0.02 -0.00 -0.15 -0.04 1.22 1.04 2di8A12 CYS 66 H -0.04 0.41 0.31 -0.55 8.50 8.63 2di8A12 CYS 66 HA -0.03 0.24 1.04 -0.75 4.58 5.06 2di8A12 CYS 66 HB2 -0.01 0.03 -0.02 -0.04 2.97 2.93 2di8A12 CYS 66 HB3 -0.03 -0.00 0.09 -0.04 2.97 2.99 2di8A12 LYS 67 H -0.07 0.34 0.24 -0.55 8.42 8.38 2di8A12 LYS 67 HA -0.18 0.34 1.10 -0.75 4.32 4.83 2di8A12 LYS 67 HB2 -0.06 -0.08 -0.00 -0.04 1.87 1.68 2di8A12 LYS 67 HB3 -0.08 0.01 0.16 -0.04 1.79 1.84 2di8A12 LYS 67 HG2 -0.13 0.05 -0.26 -0.04 1.46 1.08 2di8A12 LYS 67 HG3 -0.11 0.04 -0.14 -0.04 1.46 1.22 2di8A12 LYS 67 HD2 -0.04 -0.00 -0.12 -0.04 1.69 1.49 2di8A12 LYS 67 HD3 -0.03 -0.05 -0.08 -0.04 1.68 1.48 2di8A12 LYS 67 HE2 -0.04 -0.01 -0.04 -0.04 2.99 2.85 2di8A12 LYS 67 HE3 -0.05 0.02 -0.11 -0.04 2.99 2.81 2di8A12 VAL 68 H -0.62 0.42 0.28 -0.55 8.24 7.76 2di8A12 VAL 68 HA -0.22 0.31 0.84 -0.75 4.13 4.31 2di8A12 VAL 68 HB -1.62 -0.04 0.05 -0.04 2.12 0.46 2di8A12 VAL 68 HG13 -0.05 0.00 -0.14 -0.04 0.97 0.74 2di8A12 VAL 68 HG23 -0.19 0.01 -0.14 -0.04 0.95 0.59 2di8A12 SER 69 H -0.10 0.49 0.36 -0.55 8.46 8.67 2di8A12 SER 69 HA -0.14 0.17 0.85 -0.75 4.49 4.61 2di8A12 SER 69 HB2 -0.05 -0.03 0.04 -0.04 3.95 3.87 2di8A12 SER 69 HB3 -0.07 -0.02 -0.06 -0.04 3.93 3.73 2di8A12 TYR 70 H -0.28 0.35 0.16 -0.55 8.29 7.97 2di8A12 TYR 70 HA 0.03 0.45 0.82 -0.75 4.56 5.11 2di8A12 TYR 70 HB2 -0.01 -0.08 -0.14 -0.04 3.06 2.79 2di8A12 TYR 70 HB3 0.00 -0.01 -0.28 -0.04 2.98 2.65 2di8A12 TYR 70 HD2 -0.07 -0.08 -0.29 -0.04 7.15 6.67 2di8A12 TYR 70 HE2 -0.07 0.00 -0.04 -0.04 6.85 6.70 2di8A12 PHE 71 H 0.26 0.15 0.09 -0.55 8.34 8.28 2di8A12 PHE 71 HA -0.06 0.26 0.84 -0.75 4.62 4.91 2di8A12 PHE 71 HB2 0.01 -0.02 -0.07 -0.04 3.15 3.02 2di8A12 PHE 71 HB3 0.05 -0.04 0.16 -0.04 3.06 3.19 2di8A12 PHE 71 HD2 0.05 -0.04 -0.16 -0.04 7.28 7.08 2di8A12 PHE 71 HE2 0.18 0.01 -0.17 -0.04 7.38 7.37 2di8A12 PHE 71 HZ 0.16 0.12 0.03 -0.04 7.32 7.58 2di8A12 PRO 72 HA -0.15 0.03 0.35 -0.51 4.44 4.16 2di8A12 PRO 72 HB2 -0.27 -0.02 -0.17 -0.04 2.28 1.77 2di8A12 PRO 72 HB3 -0.43 0.03 -0.03 -0.04 2.02 1.55 2di8A12 PRO 72 HG2 -0.34 -0.17 0.20 -0.04 2.03 1.68 2di8A12 PRO 72 HG3 -0.11 0.10 0.12 -0.04 2.03 2.10 2di8A12 PRO 72 HD2 -0.39 0.13 0.11 -0.04 3.68 3.49 2di8A12 PRO 72 HD3 -0.10 0.17 -0.04 -0.04 3.65 3.64 2di8A12 THR 73 H -0.08 0.03 0.13 -0.55 8.28 7.82 2di8A12 THR 73 HA -0.86 0.13 0.94 -0.75 4.39 3.84 2di8A12 THR 73 HB 0.01 0.02 0.04 -0.04 4.32 4.35 2di8A12 THR 73 HG23 0.17 0.05 -0.14 -0.04 1.22 1.26 2di8A12 VAL 74 H 0.01 -0.07 0.07 -0.55 8.24 7.71 2di8A12 VAL 74 HA -0.08 0.28 0.93 -0.75 4.13 4.50 2di8A12 VAL 74 HB 0.02 -0.11 -0.09 -0.04 2.12 1.90 2di8A12 VAL 74 HG13 -0.03 0.04 -0.10 -0.04 0.97 0.84 2di8A12 VAL 74 HG23 -0.00 0.03 -0.15 -0.04 0.95 0.79 2di8A12 PRO 75 HA 0.07 0.02 0.23 -0.51 4.44 4.24 2di8A12 PRO 75 HB2 0.00 0.07 -0.06 -0.04 2.28 2.25 2di8A12 PRO 75 HB3 -0.02 -0.06 -0.37 -0.04 2.02 1.54 2di8A12 PRO 75 HG2 -0.01 0.03 0.07 -0.04 2.03 2.08 2di8A12 PRO 75 HG3 -0.02 0.03 0.03 -0.04 2.03 2.03 2di8A12 PRO 75 HD2 -0.03 0.10 0.21 -0.04 3.68 3.92 2di8A12 PRO 75 HD3 -0.09 0.18 0.07 -0.04 3.65 3.76 2di8A12 GLY 76 H 0.09 0.26 0.24 -0.55 8.43 8.47 2di8A12 GLY 76 HA2 -0.02 0.04 0.31 -0.51 4.01 3.84 2di8A12 GLY 76 HA3 -0.09 0.05 0.53 -0.51 4.01 3.99 2di8A12 VAL 77 H -0.16 0.20 0.09 -0.55 8.24 7.82 2di8A12 VAL 77 HA 0.02 0.23 0.96 -0.75 4.13 4.58 2di8A12 VAL 77 HB -0.07 -0.01 0.15 -0.04 2.12 2.14 2di8A12 VAL 77 HG13 -0.02 0.02 -0.21 -0.04 0.97 0.72 2di8A12 VAL 77 HG23 -0.03 -0.01 -0.17 -0.04 0.95 0.70 2di8A12 TYR 78 H 0.19 0.62 0.17 -0.55 8.29 8.72 2di8A12 TYR 78 HA -0.05 0.16 0.72 -0.75 4.56 4.64 2di8A12 TYR 78 HB2 -0.08 0.14 0.08 -0.04 3.06 3.16 2di8A12 TYR 78 HB3 -0.15 -0.05 -0.18 -0.04 2.98 2.55 2di8A12 TYR 78 HD2 -0.08 0.02 -0.19 -0.04 7.15 6.86 2di8A12 TYR 78 HE2 -0.05 0.14 -0.09 -0.04 6.85 6.80 2di8A12 ILE 79 H 0.01 0.75 0.22 -0.55 8.25 8.68 2di8A12 ILE 79 HA 0.05 0.28 0.86 -0.75 4.18 4.61 2di8A12 ILE 79 HB 0.01 -0.00 0.30 -0.04 1.89 2.16 2di8A12 ILE 79 HG12 -0.02 0.11 -0.07 -0.04 1.49 1.47 2di8A12 ILE 79 HG13 -0.02 -0.02 -0.00 -0.04 1.21 1.13 2di8A12 ILE 79 HG23 0.03 -0.02 -0.15 -0.04 0.93 0.75 2di8A12 ILE 79 HD13 -0.00 -0.01 -0.20 -0.04 0.88 0.63 2di8A12 VAL 80 H 0.07 0.81 0.28 -0.55 8.24 8.85 2di8A12 VAL 80 HA 0.01 0.05 0.59 -0.75 4.13 4.03 2di8A12 VAL 80 HB 0.00 0.05 0.22 -0.04 2.12 2.36 2di8A12 VAL 80 HG13 -0.12 -0.03 -0.24 -0.04 0.97 0.54 2di8A12 VAL 80 HG23 -0.01 0.01 -0.12 -0.04 0.95 0.79 2di8A12 SER 81 H 0.04 0.64 0.24 -0.55 8.46 8.84 2di8A12 SER 81 HA 0.17 0.00 0.57 -0.75 4.49 4.48 2di8A12 SER 81 HB2 0.07 0.17 0.29 -0.04 3.95 4.44 2di8A12 SER 81 HB3 0.14 -0.03 0.04 -0.04 3.93 4.04 2di8A12 THR 82 H 0.06 0.23 0.24 -0.55 8.28 8.27 2di8A12 THR 82 HA -0.05 0.19 0.88 -0.75 4.39 4.65 2di8A12 THR 82 HB -0.22 -0.04 0.10 -0.04 4.32 4.12 2di8A12 THR 82 HG23 -0.12 0.01 -0.14 -0.04 1.22 0.93 2di8A12 LYS 83 H -0.08 0.55 0.28 -0.55 8.42 8.61 2di8A12 LYS 83 HA -0.19 0.19 0.83 -0.75 4.32 4.39 2di8A12 LYS 83 HB2 -0.17 0.14 0.08 -0.04 1.87 1.88 2di8A12 LYS 83 HB3 -0.16 -0.13 -0.09 -0.04 1.79 1.38 2di8A12 LYS 83 HG2 -0.70 -0.03 -0.23 -0.04 1.46 0.45 2di8A12 LYS 83 HG3 -0.88 0.05 -0.31 -0.04 1.46 0.28 2di8A12 LYS 83 HD2 -0.16 0.04 -0.10 -0.04 1.69 1.43 2di8A12 LYS 83 HD3 -0.16 -0.10 -0.14 -0.04 1.68 1.25 2di8A12 LYS 83 HE2 -0.06 -0.03 -0.12 -0.04 2.99 2.74 2di8A12 LYS 83 HE3 0.03 0.03 -0.11 -0.04 2.99 2.90 2di8A12 PHE 84 H 0.02 0.40 -0.00 -0.55 8.34 8.20 2di8A12 PHE 84 HA -0.09 0.11 0.63 -0.75 4.62 4.52 2di8A12 PHE 84 HB2 -0.07 0.06 -0.24 -0.04 3.15 2.86 2di8A12 PHE 84 HB3 -0.05 0.06 0.02 -0.04 3.06 3.05 2di8A12 PHE 84 HD2 -0.05 -0.04 -0.25 -0.04 7.28 6.89 2di8A12 PHE 84 HE2 -0.05 -0.06 -0.49 -0.04 7.38 6.74 2di8A12 PHE 84 HZ -0.01 -0.01 -0.63 -0.04 7.32 6.62 2di8A12 ALA 85 H -0.36 0.54 -0.06 -0.55 8.40 7.97 2di8A12 ALA 85 HA -0.32 -0.07 0.36 -0.75 4.34 3.55 2di8A12 ALA 85 HB3 -0.57 0.03 0.03 -0.04 1.41 0.86 2di8A12 ASP 86 H -0.14 0.07 -0.16 -0.55 8.40 7.63 2di8A12 ASP 86 HA -0.07 -0.02 0.22 -0.75 4.63 4.01 2di8A12 ASP 86 HB2 -0.05 0.19 0.33 -0.04 2.71 3.14 2di8A12 ASP 86 HB3 -0.04 -0.02 0.13 -0.04 2.70 2.73 2di8A12 GLU 87 H -0.06 -0.12 -0.33 -0.55 8.60 7.54 2di8A12 GLU 87 HA 0.04 0.08 0.55 -0.75 4.29 4.20 2di8A12 GLU 87 HB2 0.04 0.14 -0.15 -0.04 2.09 2.07 2di8A12 GLU 87 HB3 0.07 -0.01 -0.07 -0.04 1.99 1.94 2di8A12 GLU 87 HG2 0.04 -0.03 0.14 -0.04 2.34 2.45 2di8A12 GLU 87 HG3 0.01 0.25 -0.18 -0.04 2.34 2.38 2di8A12 HIS 88 H 0.15 0.14 0.07 -0.55 8.41 8.23 2di8A12 HIS 88 HA 0.04 0.10 0.58 -0.75 4.63 4.60 2di8A12 HIS 88 HB2 0.03 -0.03 0.13 -0.04 3.26 3.36 2di8A12 HIS 88 HB3 0.05 0.11 0.00 -0.04 3.20 3.32 2di8A12 HIS 88 HD2 0.02 -0.01 -0.03 -0.04 6.97 6.90 2di8A12 HIS 88 HE1 0.02 -0.08 -0.10 -0.04 7.75 7.55 2di8A12 VAL 89 H 0.09 0.31 0.24 -0.55 8.24 8.33 2di8A12 VAL 89 HA 0.08 0.10 0.21 -0.75 4.13 3.77 2di8A12 VAL 89 HB 0.09 0.13 -0.13 -0.04 2.12 2.17 2di8A12 VAL 89 HG13 -0.04 0.01 -0.13 -0.04 0.97 0.77 2di8A12 VAL 89 HG23 0.02 0.01 -0.04 -0.04 0.95 0.89 2di8A12 PRO 90 HA 0.06 0.04 0.45 -0.51 4.44 4.48 2di8A12 PRO 90 HB2 0.04 -0.00 0.20 -0.04 2.28 2.48 2di8A12 PRO 90 HB3 0.04 -0.05 0.15 -0.04 2.02 2.12 2di8A12 PRO 90 HG2 0.06 -0.02 0.19 -0.04 2.03 2.21 2di8A12 PRO 90 HG3 0.03 0.35 0.25 -0.04 2.03 2.62 2di8A12 PRO 90 HD2 0.05 0.15 0.14 -0.04 3.68 3.97 2di8A12 PRO 90 HD3 0.05 0.05 -0.20 -0.04 3.65 3.51 2di8A12 GLY 91 H 0.08 0.27 0.34 -0.55 8.43 8.57 2di8A12 GLY 91 HA2 -0.04 -0.01 0.29 -0.51 4.01 3.74 2di8A12 GLY 91 HA3 -0.04 0.15 0.76 -0.51 4.01 4.37 2di8A12 SER 92 H 0.16 0.26 0.09 -0.55 8.46 8.42 2di8A12 SER 92 HA 0.30 0.15 0.33 -0.75 4.49 4.51 2di8A12 SER 92 HB2 0.26 0.15 0.07 -0.04 3.95 4.39 2di8A12 SER 92 HB3 0.23 -0.05 0.05 -0.04 3.93 4.12 2di8A12 PRO 93 HA 0.17 0.02 0.34 -0.51 4.44 4.46 2di8A12 PRO 93 HB2 0.05 0.02 -0.13 -0.04 2.28 2.18 2di8A12 PRO 93 HB3 -0.00 -0.01 0.02 -0.04 2.02 1.99 2di8A12 PRO 93 HG2 -0.02 0.04 -0.05 -0.04 2.03 1.95 2di8A12 PRO 93 HG3 -0.05 0.02 0.02 -0.04 2.03 1.98 2di8A12 PRO 93 HD2 -0.05 0.13 0.27 -0.04 3.68 3.99 2di8A12 PRO 93 HD3 -0.13 0.05 0.17 -0.04 3.65 3.70 2di8A12 PHE 94 H 0.26 0.27 0.11 -0.55 8.34 8.43 2di8A12 PHE 94 HA -0.04 0.26 0.94 -0.75 4.62 5.03 2di8A12 PHE 94 HB2 -0.08 0.05 0.27 -0.04 3.15 3.34 2di8A12 PHE 94 HB3 -0.09 0.10 0.03 -0.04 3.06 3.06 2di8A12 PHE 94 HD2 -0.10 -0.13 -0.22 -0.04 7.28 6.79 2di8A12 PHE 94 HE2 -0.08 -0.04 -0.29 -0.04 7.38 6.93 2di8A12 PHE 94 HZ -0.06 0.02 -0.14 -0.04 7.32 7.10 2di8A12 THR 95 H -0.06 0.26 0.13 -0.55 8.28 8.05 2di8A12 THR 95 HA 0.03 0.11 0.66 -0.75 4.39 4.44 2di8A12 THR 95 HB -0.03 0.02 0.18 -0.04 4.32 4.45 2di8A12 THR 95 HG23 -0.00 -0.01 -0.16 -0.04 1.22 1.00 2di8A12 VAL 96 H 0.07 0.69 0.28 -0.55 8.24 8.73 2di8A12 VAL 96 HA 0.06 0.35 0.75 -0.75 4.13 4.53 2di8A12 VAL 96 HB 0.09 -0.10 0.03 -0.04 2.12 2.11 2di8A12 VAL 96 HG13 0.12 -0.02 -0.61 -0.04 0.97 0.42 2di8A12 VAL 96 HG23 0.10 0.07 -0.33 -0.04 0.95 0.75 2di8A12 LYS 97 H 0.05 0.37 0.13 -0.55 8.42 8.41 2di8A12 LYS 97 HA 0.06 0.18 0.77 -0.75 4.32 4.58 2di8A12 LYS 97 HB2 0.03 0.03 0.20 -0.04 1.87 2.09 2di8A12 LYS 97 HB3 0.03 -0.03 -0.03 -0.04 1.79 1.72 2di8A12 LYS 97 HG2 0.01 -0.04 -0.01 -0.04 1.46 1.38 2di8A12 LYS 97 HG3 0.02 0.04 -0.01 -0.04 1.46 1.46 2di8A12 LYS 97 HD2 0.01 -0.04 -0.24 -0.04 1.69 1.38 2di8A12 LYS 97 HD3 0.01 0.06 0.03 -0.04 1.68 1.73 2di8A12 LYS 97 HE2 -0.01 0.04 -0.04 -0.04 2.99 2.94 2di8A12 LYS 97 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.89 2di8A12 ILE 98 H 0.12 0.51 0.25 -0.55 8.25 8.58 2di8A12 ILE 98 HA 0.04 0.24 0.56 -0.75 4.18 4.27 2di8A12 ILE 98 HB 0.22 -0.18 0.03 -0.04 1.89 1.92 2di8A12 ILE 98 HG12 0.21 0.09 -0.28 -0.04 1.49 1.47 2di8A12 ILE 98 HG13 -0.22 -0.02 -0.20 -0.04 1.21 0.73 2di8A12 ILE 98 HG23 -0.03 0.09 -0.54 -0.04 0.93 0.41 2di8A12 ILE 98 HD13 0.05 0.04 -0.37 -0.04 0.88 0.56 2di8A12 SER 99 H 0.01 0.51 0.25 -0.55 8.46 8.69 2di8A12 SER 99 HA 0.01 0.16 0.76 -0.75 4.49 4.66 2di8A12 SER 99 HB2 0.01 0.05 0.14 -0.04 3.95 4.11 2di8A12 SER 99 HB3 0.01 -0.11 0.10 -0.04 3.93 3.89 2di8A12 GLY 100 H 0.00 0.16 0.08 -0.55 8.43 8.13 2di8A12 GLY 100 HA2 -0.01 0.18 0.65 -0.51 4.01 4.32 2di8A12 GLY 100 HA3 -0.01 0.08 0.32 -0.51 4.01 3.88 2di8A12 GLU 101 H 0.01 0.11 -0.08 -0.55 8.60 8.09 2di8A12 GLU 101 HA 0.02 0.17 0.71 -0.75 4.29 4.43 2di8A12 GLU 101 HB2 0.01 -0.02 0.16 -0.04 2.09 2.20 2di8A12 GLU 101 HB3 0.01 0.05 0.06 -0.04 1.99 2.08 2di8A12 GLU 101 HG2 0.01 -0.13 0.02 -0.04 2.34 2.20 2di8A12 GLU 101 HG3 0.01 0.05 0.02 -0.04 2.34 2.37 2di8A12 GLY 102 H 0.03 0.33 0.03 -0.55 8.43 8.28 2di8A12 GLY 102 HA2 0.04 0.04 0.33 -0.51 4.01 3.92 2di8A12 GLY 102 HA3 0.03 0.01 0.34 -0.51 4.01 3.88 2di8A12 ARG 103 H 0.02 0.20 0.22 -0.55 8.46 8.36 2di8A12 ARG 103 HA 0.03 -0.03 0.42 -0.75 4.34 4.00 2di8A12 ARG 103 HB2 0.03 0.05 0.03 -0.04 1.90 1.96 2di8A12 ARG 103 HB3 0.03 0.15 -0.04 -0.04 1.80 1.91 2di8A12 ARG 103 HG2 0.02 -0.14 -0.13 -0.04 1.67 1.39 2di8A12 ARG 103 HG3 0.02 0.05 0.06 -0.04 1.67 1.75 2di8A12 ARG 103 HD2 0.02 -0.02 -0.03 -0.04 3.22 3.15 2di8A12 ARG 103 HD3 0.02 0.03 -0.03 -0.04 3.22 3.20 2di8A12 VAL 104 H 0.02 0.06 0.05 -0.55 8.24 7.82 2di8A12 VAL 104 HA 0.01 0.01 0.36 -0.75 4.13 3.76 2di8A12 VAL 104 HB 0.01 0.09 -0.03 -0.04 2.12 2.15 2di8A12 VAL 104 HG13 0.01 0.00 0.06 -0.04 0.97 1.00 2di8A12 VAL 104 HG23 0.01 -0.01 -0.03 -0.04 0.95 0.89 2di8A12 LYS 105 H 0.01 0.06 0.17 -0.55 8.42 8.10 2di8A12 LYS 105 HA 0.01 0.15 0.63 -0.75 4.32 4.36 2di8A12 LYS 105 HB2 0.01 0.03 -0.00 -0.04 1.87 1.86 2di8A12 LYS 105 HB3 0.01 0.02 0.11 -0.04 1.79 1.89 2di8A12 LYS 105 HG2 0.01 -0.07 0.21 -0.04 1.46 1.56 2di8A12 LYS 105 HG3 0.01 -0.00 0.03 -0.04 1.46 1.45 2di8A12 LYS 105 HD2 0.01 -0.01 0.03 -0.04 1.69 1.68 2di8A12 LYS 105 HD3 0.01 0.03 0.02 -0.04 1.68 1.69 2di8A12 LYS 105 HE2 0.01 0.01 0.02 -0.04 2.99 2.99 2di8A12 LYS 105 HE3 0.01 0.02 0.07 -0.04 2.99 3.04 2di8A12 SER 106 H 0.01 0.31 0.18 -0.55 8.46 8.42 2di8A12 SER 106 HA 0.01 0.05 0.65 -0.75 4.49 4.44 2di8A12 SER 106 HB2 0.01 0.05 -0.31 -0.04 3.95 3.67 2di8A12 SER 106 HB3 0.01 0.04 -0.03 -0.04 3.93 3.91 2di8A12 GLY 107 H 0.01 0.11 0.07 -0.55 8.43 8.08 2di8A12 GLY 107 HA2 0.01 -0.02 0.36 -0.51 4.01 3.85 2di8A12 GLY 107 HA3 0.01 0.26 0.99 -0.51 4.01 4.76 2di8A12 PRO 108 HA 0.00 0.13 0.36 -0.51 4.44 4.43 2di8A12 PRO 108 HB2 0.00 0.03 0.00 -0.04 2.28 2.27 2di8A12 PRO 108 HB3 0.00 0.04 0.09 -0.04 2.02 2.11 2di8A12 PRO 108 HG2 0.00 0.04 0.01 -0.04 2.03 2.04 2di8A12 PRO 108 HG3 0.00 0.06 0.07 -0.04 2.03 2.12 2di8A12 PRO 108 HD2 0.01 0.12 0.22 -0.04 3.68 3.99 2di8A12 PRO 108 HD3 0.01 0.02 0.21 -0.04 3.65 3.84 2di8A12 SER 109 H 0.00 -0.03 -0.51 -0.55 8.46 7.38 2di8A12 SER 109 HA 0.00 -0.05 0.28 -0.75 4.49 3.97 2di8A12 SER 109 HB2 0.00 0.05 -0.04 -0.04 3.95 3.92 2di8A12 SER 109 HB3 0.00 0.03 -0.07 -0.04 3.93 3.85 2di8A12 SER 110 H 0.00 0.04 0.14 -0.55 8.46 8.10 2di8A12 SER 110 HA 0.00 0.10 0.48 -0.75 4.49 4.33 2di8A12 SER 110 HB2 0.00 -0.05 0.22 -0.04 3.95 4.08 2di8A12 SER 110 HB3 0.00 0.01 0.08 -0.04 3.93 3.98 2di8A12 GLY 111 H 0.00 0.34 0.23 -0.55 8.43 8.46 2di8A12 GLY 111 HA2 0.00 0.01 0.15 -0.51 4.01 3.66 2di8A12 GLY 111 HA3 0.00 0.16 0.49 -0.51 4.01 4.15