============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 25 1.000 -5.779 -14.723 -4.495 -99.200 -91.000 PHE 32 1.000 0.679 -0.422 -2.474 -99.200 -91.000 TYR 70 0.840 0.172 -6.119 0.118 -99.200 -91.000 PHE 73 1.000 5.092 -14.405 5.725 -99.200 -91.000 TYR 78 0.840 -3.170 -9.486 6.021 -99.200 -91.000 TYR 84 0.840 5.287 12.351 0.776 -99.200 -91.000 HIS 88 0.900 -2.240 7.537 9.204 -99.200 -91.000 PHE 94 1.000 -5.603 3.263 0.131 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dicA12 GLY 1 HA2 0.00 -0.02 0.12 -0.51 4.01 3.60 2dicA12 GLY 1 HA3 0.00 -0.07 0.19 -0.51 4.01 3.62 2dicA12 SER 2 H 0.00 0.12 0.06 -0.55 8.46 8.10 2dicA12 SER 2 HA 0.00 0.12 0.73 -0.75 4.49 4.59 2dicA12 SER 2 HB2 0.00 0.00 0.11 -0.04 3.95 4.02 2dicA12 SER 2 HB3 0.00 0.02 0.20 -0.04 3.93 4.11 2dicA12 SER 3 H 0.00 0.26 0.10 -0.55 8.46 8.28 2dicA12 SER 3 HA 0.00 0.17 0.56 -0.75 4.49 4.46 2dicA12 SER 3 HB2 0.00 -0.00 0.14 -0.04 3.95 4.05 2dicA12 SER 3 HB3 0.00 -0.02 0.18 -0.04 3.93 4.05 2dicA12 GLY 4 H 0.00 0.25 -0.80 -0.55 8.43 7.34 2dicA12 GLY 4 HA2 0.00 0.15 0.81 -0.51 4.01 4.46 2dicA12 GLY 4 HA3 0.00 -0.01 0.27 -0.51 4.01 3.75 2dicA12 SER 5 H 0.01 0.21 0.07 -0.55 8.46 8.20 2dicA12 SER 5 HA 0.01 0.15 0.71 -0.75 4.49 4.60 2dicA12 SER 5 HB2 0.01 -0.01 0.01 -0.04 3.95 3.92 2dicA12 SER 5 HB3 0.01 0.07 -0.03 -0.04 3.93 3.93 2dicA12 SER 6 H 0.01 0.17 0.14 -0.55 8.46 8.23 2dicA12 SER 6 HA 0.00 0.12 0.91 -0.75 4.49 4.77 2dicA12 SER 6 HB2 0.01 0.04 0.10 -0.04 3.95 4.05 2dicA12 SER 6 HB3 0.00 0.00 0.07 -0.04 3.93 3.96 2dicA12 GLY 7 H 0.00 0.09 0.13 -0.55 8.43 8.11 2dicA12 GLY 7 HA2 0.01 -0.02 0.30 -0.51 4.01 3.80 2dicA12 GLY 7 HA3 0.00 0.01 0.32 -0.51 4.01 3.84 2dicA12 GLY 8 H 0.01 0.01 0.05 -0.55 8.43 7.95 2dicA12 GLY 8 HA2 0.02 0.01 0.38 -0.51 4.01 3.91 2dicA12 GLY 8 HA3 0.02 0.16 0.51 -0.51 4.01 4.18 2dicA12 CYS 9 H 0.03 0.04 0.10 -0.55 8.50 8.12 2dicA12 CYS 9 HA 0.08 0.04 0.46 -0.75 4.58 4.40 2dicA12 CYS 9 HB2 0.09 0.08 -0.07 -0.04 2.97 3.03 2dicA12 CYS 9 HB3 0.21 -0.00 -0.10 -0.04 2.97 3.04 2dicA12 GLN 10 H 0.11 0.67 0.32 -0.55 8.47 9.03 2dicA12 GLN 10 HA 0.05 0.24 0.96 -0.75 4.36 4.86 2dicA12 GLN 10 HB2 0.04 0.25 0.37 -0.04 2.15 2.77 2dicA12 GLN 10 HB3 0.02 -0.21 0.20 -0.04 2.02 1.99 2dicA12 GLN 10 HG2 0.04 0.11 -0.04 -0.04 2.40 2.46 2dicA12 GLN 10 HG3 0.02 0.01 0.07 -0.04 2.39 2.45 2dicA12 GLN 10 HE21 0.02 0.00 0.02 -0.04 6.97 6.97 2dicA12 GLN 10 HE22 0.02 -0.00 0.01 -0.04 7.69 7.68 2dicA12 PRO 11 HA 0.08 0.03 0.31 -0.51 4.44 4.35 2dicA12 PRO 11 HB2 0.08 0.11 -0.24 -0.04 2.28 2.19 2dicA12 PRO 11 HB3 0.12 -0.04 -0.03 -0.04 2.02 2.04 2dicA12 PRO 11 HG2 0.06 0.08 -0.06 -0.04 2.03 2.07 2dicA12 PRO 11 HG3 0.07 0.01 -0.02 -0.04 2.03 2.04 2dicA12 PRO 11 HD2 0.06 0.14 0.26 -0.04 3.68 4.09 2dicA12 PRO 11 HD3 0.09 0.26 -0.15 -0.04 3.65 3.81 2dicA12 SER 12 H 0.03 0.01 -0.67 -0.55 8.46 7.28 2dicA12 SER 12 HA 0.03 0.24 0.82 -0.75 4.49 4.83 2dicA12 SER 12 HB2 0.02 -0.01 0.00 -0.04 3.95 3.92 2dicA12 SER 12 HB3 0.02 0.04 0.09 -0.04 3.93 4.04 2dicA12 ARG 13 H -0.00 0.19 -0.10 -0.55 8.46 7.99 2dicA12 ARG 13 HA -0.01 0.09 0.44 -0.75 4.34 4.11 2dicA12 ARG 13 HB2 -0.04 0.06 0.09 -0.04 1.90 1.97 2dicA12 ARG 13 HB3 -0.02 0.00 -0.03 -0.04 1.80 1.71 2dicA12 ARG 13 HG2 0.01 -0.14 0.04 -0.04 1.67 1.54 2dicA12 ARG 13 HG3 0.01 0.09 0.10 -0.04 1.67 1.83 2dicA12 ARG 13 HD2 -0.00 0.01 0.01 -0.04 3.22 3.20 2dicA12 ARG 13 HD3 0.01 -0.03 0.00 -0.04 3.22 3.15 2dicA12 VAL 14 H -0.05 0.00 -0.58 -0.55 8.24 7.05 2dicA12 VAL 14 HA -0.09 0.26 0.64 -0.75 4.13 4.18 2dicA12 VAL 14 HB -0.06 0.07 -0.12 -0.04 2.12 1.97 2dicA12 VAL 14 HG13 -0.11 -0.03 -0.18 -0.04 0.97 0.61 2dicA12 VAL 14 HG23 -0.37 -0.03 -0.10 -0.04 0.95 0.41 2dicA12 GLN 15 H -0.03 0.30 0.23 -0.55 8.47 8.42 2dicA12 GLN 15 HA 0.04 0.26 0.84 -0.75 4.36 4.75 2dicA12 GLN 15 HB2 0.03 0.02 0.06 -0.04 2.15 2.23 2dicA12 GLN 15 HB3 0.01 0.11 -0.13 -0.04 2.02 1.97 2dicA12 GLN 15 HG2 0.00 -0.26 0.12 -0.04 2.40 2.22 2dicA12 GLN 15 HG3 0.01 0.00 -0.22 -0.04 2.39 2.14 2dicA12 GLN 15 HE21 0.01 -0.02 -0.06 -0.04 6.97 6.87 2dicA12 GLN 15 HE22 0.01 0.00 -0.01 -0.04 7.69 7.65 2dicA12 ALA 16 H 0.04 0.29 0.12 -0.55 8.40 8.30 2dicA12 ALA 16 HA -0.02 0.35 1.04 -0.75 4.34 4.96 2dicA12 ALA 16 HB3 -0.45 -0.00 -0.12 -0.04 1.41 0.79 2dicA12 GLN 17 H 0.03 0.67 0.30 -0.55 8.47 8.92 2dicA12 GLN 17 HA 0.00 0.17 0.79 -0.75 4.36 4.56 2dicA12 GLN 17 HB2 0.03 0.00 0.06 -0.04 2.15 2.21 2dicA12 GLN 17 HB3 0.03 0.09 -0.13 -0.04 2.02 1.97 2dicA12 GLN 17 HG2 0.02 -0.01 -0.06 -0.04 2.40 2.31 2dicA12 GLN 17 HG3 0.03 -0.08 0.09 -0.04 2.39 2.40 2dicA12 GLN 17 HE21 0.02 -0.01 -0.05 -0.04 6.97 6.88 2dicA12 GLN 17 HE22 0.02 0.01 -0.03 -0.04 7.69 7.64 2dicA12 GLY 18 H 0.04 0.32 0.22 -0.55 8.43 8.47 2dicA12 GLY 18 HA2 0.06 0.09 0.39 -0.51 4.01 4.03 2dicA12 GLY 18 HA3 0.12 0.04 0.77 -0.51 4.01 4.43 2dicA12 PRO 19 HA 0.06 0.08 0.60 -0.51 4.44 4.68 2dicA12 PRO 19 HB2 0.05 0.16 0.12 -0.04 2.28 2.57 2dicA12 PRO 19 HB3 0.04 0.02 0.19 -0.04 2.02 2.23 2dicA12 PRO 19 HG2 0.06 0.13 0.35 -0.04 2.03 2.52 2dicA12 PRO 19 HG3 0.02 0.03 0.18 -0.04 2.03 2.22 2dicA12 PRO 19 HD2 0.09 0.20 0.43 -0.04 3.68 4.35 2dicA12 PRO 19 HD3 0.04 0.10 0.27 -0.04 3.65 4.02 2dicA12 GLY 20 H 0.17 0.52 0.09 -0.55 8.43 8.67 2dicA12 GLY 20 HA2 0.22 0.09 0.18 -0.51 4.01 3.99 2dicA12 GLY 20 HA3 0.47 0.02 -0.02 -0.51 4.01 3.97 2dicA12 LEU 21 H 0.07 -0.06 -1.11 -0.55 8.37 6.73 2dicA12 LEU 21 HA -0.06 0.20 0.61 -0.75 4.35 4.35 2dicA12 LEU 21 HB2 -0.04 -0.00 -0.05 -0.04 1.64 1.51 2dicA12 LEU 21 HB3 -0.04 0.07 -0.06 -0.04 1.64 1.57 2dicA12 LEU 21 HG -0.40 -0.14 -0.39 -0.04 1.64 0.66 2dicA12 LEU 21 HD13 -0.41 -0.00 -0.41 -0.04 0.93 0.07 2dicA12 LEU 21 HD23 -0.97 0.03 -0.23 -0.04 0.89 -0.32 2dicA12 LYS 22 H 0.06 0.09 0.04 -0.55 8.42 8.07 2dicA12 LYS 22 HA 0.06 0.10 0.69 -0.75 4.32 4.41 2dicA12 LYS 22 HB2 0.06 -0.04 0.33 -0.04 1.87 2.18 2dicA12 LYS 22 HB3 0.05 -0.03 0.07 -0.04 1.79 1.84 2dicA12 LYS 22 HG2 0.05 0.02 0.08 -0.04 1.46 1.57 2dicA12 LYS 22 HG3 0.05 0.04 0.11 -0.04 1.46 1.62 2dicA12 LYS 22 HD2 0.04 -0.03 0.02 -0.04 1.69 1.68 2dicA12 LYS 22 HD3 0.04 -0.00 0.03 -0.04 1.68 1.71 2dicA12 LYS 22 HE2 0.03 0.01 0.03 -0.04 2.99 3.02 2dicA12 LYS 22 HE3 0.04 -0.04 0.03 -0.04 2.99 2.98 2dicA12 GLU 23 H 0.09 0.60 0.25 -0.55 8.60 9.00 2dicA12 GLU 23 HA 0.07 0.09 0.56 -0.75 4.29 4.26 2dicA12 GLU 23 HB2 0.08 0.06 0.12 -0.04 2.09 2.31 2dicA12 GLU 23 HB3 0.07 0.04 -0.20 -0.04 1.99 1.85 2dicA12 GLU 23 HG2 0.17 0.01 -0.20 -0.04 2.34 2.28 2dicA12 GLU 23 HG3 0.14 -0.03 -0.06 -0.04 2.34 2.36 2dicA12 ALA 24 H 0.06 0.37 0.04 -0.55 8.40 8.32 2dicA12 ALA 24 HA 0.15 0.16 0.78 -0.75 4.34 4.69 2dicA12 ALA 24 HB3 0.13 0.01 -0.07 -0.04 1.41 1.44 2dicA12 PHE 25 H 0.12 0.25 0.12 -0.55 8.34 8.28 2dicA12 PHE 25 HA -0.02 0.16 0.80 -0.75 4.62 4.80 2dicA12 PHE 25 HB2 -0.05 -0.03 -0.13 -0.04 3.15 2.90 2dicA12 PHE 25 HB3 -0.04 0.05 -0.04 -0.04 3.06 2.99 2dicA12 PHE 25 HD2 -0.02 -0.10 -0.44 -0.04 7.28 6.69 2dicA12 PHE 25 HE2 -0.00 0.02 -0.15 -0.04 7.38 7.20 2dicA12 PHE 25 HZ -0.00 -0.01 -0.07 -0.04 7.32 7.19 2dicA12 THR 26 H 0.09 0.34 0.19 -0.55 8.28 8.35 2dicA12 THR 26 HA -0.02 0.04 0.39 -0.75 4.39 4.05 2dicA12 THR 26 HB 0.02 0.08 -0.25 -0.04 4.32 4.12 2dicA12 THR 26 HG23 0.01 -0.05 -0.44 -0.04 1.22 0.71 2dicA12 ASN 27 H -0.11 0.39 0.05 -0.55 8.53 8.32 2dicA12 ASN 27 HA -0.25 0.12 0.31 -0.75 4.76 4.18 2dicA12 ASN 27 HB2 -0.06 0.16 -0.09 -0.04 2.88 2.85 2dicA12 ASN 27 HB3 -0.12 -0.05 0.21 -0.04 2.79 2.79 2dicA12 ASN 27 HD21 -0.12 -0.01 0.04 -0.04 7.03 6.90 2dicA12 ASN 27 HD22 -0.16 -0.03 0.04 -0.04 7.74 7.55 2dicA12 LYS 28 H -0.07 0.20 -0.39 -0.55 8.42 7.60 2dicA12 LYS 28 HA -0.08 0.21 0.87 -0.75 4.32 4.57 2dicA12 LYS 28 HB2 0.05 -0.09 -0.26 -0.04 1.87 1.52 2dicA12 LYS 28 HB3 -0.06 0.05 -0.14 -0.04 1.79 1.60 2dicA12 LYS 28 HG2 -0.06 0.08 -0.11 -0.04 1.46 1.33 2dicA12 LYS 28 HG3 0.03 0.08 -0.31 -0.04 1.46 1.23 2dicA12 LYS 28 HD2 -0.26 -0.05 -0.12 -0.04 1.69 1.22 2dicA12 LYS 28 HD3 -0.18 0.01 -0.05 -0.04 1.68 1.42 2dicA12 LYS 28 HE2 -0.09 -0.03 -0.05 -0.04 2.99 2.77 2dicA12 LYS 28 HE3 -0.44 -0.02 -0.05 -0.04 2.99 2.44 2dicA12 PRO 29 HA -0.15 0.09 0.44 -0.51 4.44 4.30 2dicA12 PRO 29 HB2 -0.10 -0.02 0.01 -0.04 2.28 2.13 2dicA12 PRO 29 HB3 -0.09 0.02 0.05 -0.04 2.02 1.97 2dicA12 PRO 29 HG2 -0.09 0.01 0.15 -0.04 2.03 2.06 2dicA12 PRO 29 HG3 -0.07 0.03 0.08 -0.04 2.03 2.02 2dicA12 PRO 29 HD2 -0.09 0.08 0.19 -0.04 3.68 3.83 2dicA12 PRO 29 HD3 -0.09 0.18 0.16 -0.04 3.65 3.86 2dicA12 ASN 30 H -0.36 0.52 0.38 -0.55 8.53 8.53 2dicA12 ASN 30 HA -0.16 0.12 1.03 -0.75 4.76 5.00 2dicA12 ASN 30 HB2 -1.80 -0.02 0.21 -0.04 2.88 1.23 2dicA12 ASN 30 HB3 -0.25 -0.01 0.07 -0.04 2.79 2.56 2dicA12 ASN 30 HD21 -0.92 0.14 0.16 -0.04 7.03 6.36 2dicA12 ASN 30 HD22 -0.22 0.06 0.20 -0.04 7.74 7.74 2dicA12 VAL 31 H -0.05 0.19 0.22 -0.55 8.24 8.06 2dicA12 VAL 31 HA -0.15 0.42 1.13 -0.75 4.13 4.77 2dicA12 VAL 31 HB -0.19 0.02 0.09 -0.04 2.12 1.99 2dicA12 VAL 31 HG13 -0.11 0.01 -0.22 -0.04 0.97 0.61 2dicA12 VAL 31 HG23 -0.06 -0.01 -0.13 -0.04 0.95 0.72 2dicA12 PHE 32 H -0.58 0.38 0.30 -0.55 8.34 7.88 2dicA12 PHE 32 HA -0.01 0.06 0.73 -0.75 4.62 4.65 2dicA12 PHE 32 HB2 -0.06 0.08 -0.22 -0.04 3.15 2.91 2dicA12 PHE 32 HB3 -0.00 -0.10 -0.28 -0.04 3.06 2.63 2dicA12 PHE 32 HD2 0.03 -0.02 -0.46 -0.04 7.28 6.79 2dicA12 PHE 32 HE2 0.11 0.00 -0.22 -0.04 7.38 7.23 2dicA12 PHE 32 HZ 0.00 -0.03 -0.22 -0.04 7.32 7.03 2dicA12 THR 33 H 0.13 0.71 0.37 -0.55 8.28 8.94 2dicA12 THR 33 HA -0.01 0.11 0.87 -0.75 4.39 4.61 2dicA12 THR 33 HB 0.03 0.03 0.20 -0.04 4.32 4.54 2dicA12 THR 33 HG23 0.00 -0.03 -0.02 -0.04 1.22 1.14 2dicA12 VAL 34 H 0.00 0.29 0.27 -0.55 8.24 8.26 2dicA12 VAL 34 HA 0.03 0.49 1.15 -0.75 4.13 5.04 2dicA12 VAL 34 HB 0.01 -0.06 0.23 -0.04 2.12 2.26 2dicA12 VAL 34 HG13 0.01 0.03 -0.13 -0.04 0.97 0.84 2dicA12 VAL 34 HG23 0.17 0.03 -0.26 -0.04 0.95 0.85 2dicA12 VAL 35 H -0.00 0.38 0.15 -0.55 8.24 8.22 2dicA12 VAL 35 HA -0.02 0.05 0.81 -0.75 4.13 4.22 2dicA12 VAL 35 HB -0.01 0.05 0.24 -0.04 2.12 2.36 2dicA12 VAL 35 HG13 -0.01 0.00 -0.01 -0.04 0.97 0.91 2dicA12 VAL 35 HG23 -0.00 0.01 -0.01 -0.04 0.95 0.90 2dicA12 THR 36 H -0.04 0.21 0.23 -0.55 8.28 8.13 2dicA12 THR 36 HA -0.14 0.28 0.80 -0.75 4.39 4.58 2dicA12 THR 36 HB -0.33 -0.04 0.08 -0.04 4.32 3.99 2dicA12 THR 36 HG23 -0.13 0.01 -0.33 -0.04 1.22 0.73 2dicA12 ARG 37 H -0.03 0.21 -0.21 -0.55 8.46 7.87 2dicA12 ARG 37 HA -0.00 0.06 0.64 -0.75 4.34 4.27 2dicA12 ARG 37 HB2 -0.00 0.02 0.07 -0.04 1.90 1.95 2dicA12 ARG 37 HB3 -0.01 0.11 0.15 -0.04 1.80 2.01 2dicA12 ARG 37 HG2 -0.02 0.00 0.13 -0.04 1.67 1.75 2dicA12 ARG 37 HG3 -0.01 0.03 0.08 -0.04 1.67 1.73 2dicA12 ARG 37 HD2 -0.00 0.00 0.04 -0.04 3.22 3.22 2dicA12 ARG 37 HD3 -0.01 0.01 0.07 -0.04 3.22 3.25 2dicA12 GLY 38 H 0.01 0.22 0.22 -0.55 8.43 8.33 2dicA12 GLY 38 HA2 0.02 0.00 0.28 -0.51 4.01 3.80 2dicA12 GLY 38 HA3 0.01 0.19 0.59 -0.51 4.01 4.29 2dicA12 ALA 39 H -0.03 0.17 -0.44 -0.55 8.40 7.56 2dicA12 ALA 39 HA -0.04 0.12 0.35 -0.75 4.34 4.02 2dicA12 ALA 39 HB3 -0.34 0.00 -0.10 -0.04 1.41 0.93 2dicA12 GLY 40 H 0.17 0.21 -0.03 -0.55 8.43 8.23 2dicA12 GLY 40 HA2 0.11 0.14 0.20 -0.51 4.01 3.95 2dicA12 GLY 40 HA3 0.23 -0.01 0.45 -0.51 4.01 4.16 2dicA12 ILE 41 H 0.05 0.15 0.01 -0.55 8.25 7.91 2dicA12 ILE 41 HA 0.03 0.23 0.93 -0.75 4.18 4.61 2dicA12 ILE 41 HB 0.00 -0.03 0.21 -0.04 1.89 2.03 2dicA12 ILE 41 HG12 0.03 0.07 -0.08 -0.04 1.49 1.47 2dicA12 ILE 41 HG13 0.04 -0.13 -0.26 -0.04 1.21 0.83 2dicA12 ILE 41 HG23 -0.01 0.03 -0.00 -0.04 0.93 0.91 2dicA12 ILE 41 HD13 0.02 0.01 -0.02 -0.04 0.88 0.85 2dicA12 GLY 42 H -0.21 0.20 -0.23 -0.55 8.43 7.65 2dicA12 GLY 42 HA2 -0.14 0.23 0.72 -0.51 4.01 4.32 2dicA12 GLY 42 HA3 -0.31 -0.07 0.25 -0.51 4.01 3.37 2dicA12 GLY 43 H -0.32 0.13 0.12 -0.55 8.43 7.82 2dicA12 GLY 43 HA2 -0.12 0.18 0.92 -0.51 4.01 4.47 2dicA12 GLY 43 HA3 -0.11 0.10 0.28 -0.51 4.01 3.77 2dicA12 LEU 44 H 0.01 0.17 0.13 -0.55 8.37 8.13 2dicA12 LEU 44 HA 0.16 0.19 0.77 -0.75 4.35 4.71 2dicA12 LEU 44 HB2 0.32 -0.03 0.04 -0.04 1.64 1.93 2dicA12 LEU 44 HB3 0.11 -0.00 0.10 -0.04 1.64 1.81 2dicA12 LEU 44 HG 0.11 0.02 -0.22 -0.04 1.64 1.50 2dicA12 LEU 44 HD13 0.17 0.03 -0.14 -0.04 0.93 0.95 2dicA12 LEU 44 HD23 0.08 -0.00 -0.12 -0.04 0.89 0.80 2dicA12 GLY 45 H 0.07 0.63 0.27 -0.55 8.43 8.85 2dicA12 GLY 45 HA2 0.03 0.17 0.91 -0.51 4.01 4.61 2dicA12 GLY 45 HA3 0.01 0.02 0.27 -0.51 4.01 3.79 2dicA12 ILE 46 H 0.05 0.18 0.06 -0.55 8.25 7.99 2dicA12 ILE 46 HA 0.06 0.38 1.08 -0.75 4.18 4.94 2dicA12 ILE 46 HB 0.10 -0.04 0.02 -0.04 1.89 1.93 2dicA12 ILE 46 HG12 0.11 0.03 -0.16 -0.04 1.49 1.43 2dicA12 ILE 46 HG13 0.09 -0.09 -0.21 -0.04 1.21 0.96 2dicA12 ILE 46 HG23 0.21 0.01 -0.20 -0.04 0.93 0.91 2dicA12 ILE 46 HD13 0.19 0.01 -0.17 -0.04 0.88 0.86 2dicA12 THR 47 H 0.05 0.78 0.35 -0.55 8.28 8.92 2dicA12 THR 47 HA 0.06 0.14 0.79 -0.75 4.39 4.62 2dicA12 THR 47 HB 0.04 0.02 0.01 -0.04 4.32 4.34 2dicA12 THR 47 HG23 0.03 -0.00 -0.24 -0.04 1.22 0.97 2dicA12 VAL 48 H 0.05 0.22 0.17 -0.55 8.24 8.13 2dicA12 VAL 48 HA 0.01 0.21 0.98 -0.75 4.13 4.57 2dicA12 VAL 48 HB 0.08 -0.02 0.03 -0.04 2.12 2.17 2dicA12 VAL 48 HG13 0.13 0.00 -0.28 -0.04 0.97 0.79 2dicA12 VAL 48 HG23 -0.23 0.04 -0.27 -0.04 0.95 0.44 2dicA12 GLU 49 H 0.04 0.38 0.18 -0.55 8.60 8.66 2dicA12 GLU 49 HA 0.01 0.17 1.01 -0.75 4.29 4.73 2dicA12 GLU 49 HB2 -0.01 0.05 0.17 -0.04 2.09 2.26 2dicA12 GLU 49 HB3 -0.04 0.04 0.02 -0.04 1.99 1.96 2dicA12 GLU 49 HG2 0.00 0.04 -0.02 -0.04 2.34 2.32 2dicA12 GLU 49 HG3 0.02 -0.06 -0.27 -0.04 2.34 1.99 2dicA12 GLY 50 H -0.11 0.27 0.19 -0.55 8.43 8.23 2dicA12 GLY 50 HA2 -0.48 0.20 0.48 -0.51 4.01 3.71 2dicA12 GLY 50 HA3 -1.31 0.05 0.32 -0.51 4.01 2.57 2dicA12 PRO 51 HA -0.09 0.08 0.41 -0.51 4.44 4.33 2dicA12 PRO 51 HB2 -0.00 0.02 0.04 -0.04 2.28 2.30 2dicA12 PRO 51 HB3 -0.06 0.00 0.11 -0.04 2.02 2.03 2dicA12 PRO 51 HG2 0.05 0.06 -0.18 -0.04 2.03 1.92 2dicA12 PRO 51 HG3 -0.04 0.08 -0.03 -0.04 2.03 2.00 2dicA12 PRO 51 HD2 -1.31 0.11 0.05 -0.04 3.68 2.49 2dicA12 PRO 51 HD3 -0.42 0.19 0.11 -0.04 3.65 3.49 2dicA12 SER 52 H -0.05 0.10 -0.70 -0.55 8.46 7.26 2dicA12 SER 52 HA 0.02 0.13 0.57 -0.75 4.49 4.45 2dicA12 SER 52 HB2 0.10 0.04 0.01 -0.04 3.95 4.06 2dicA12 SER 52 HB3 0.13 0.12 -0.33 -0.04 3.93 3.81 2dicA12 GLU 53 H -0.07 0.15 0.09 -0.55 8.60 8.22 2dicA12 GLU 53 HA 0.04 0.08 0.54 -0.75 4.29 4.19 2dicA12 GLU 53 HB2 -0.08 -0.00 0.12 -0.04 2.09 2.08 2dicA12 GLU 53 HB3 -0.22 -0.00 0.10 -0.04 1.99 1.83 2dicA12 GLU 53 HG2 -0.01 0.09 -0.14 -0.04 2.34 2.23 2dicA12 GLU 53 HG3 -0.01 0.01 0.05 -0.04 2.34 2.36 2dicA12 SER 54 H 0.16 0.19 0.20 -0.55 8.46 8.45 2dicA12 SER 54 HA 0.48 0.29 0.79 -0.75 4.49 5.30 2dicA12 SER 54 HB2 0.23 -0.02 -0.06 -0.04 3.95 4.06 2dicA12 SER 54 HB3 0.29 -0.07 -0.41 -0.04 3.93 3.70 2dicA12 LYS 55 H 0.40 0.52 0.19 -0.55 8.42 8.98 2dicA12 LYS 55 HA 0.15 0.08 0.60 -0.75 4.32 4.39 2dicA12 LYS 55 HB2 0.19 0.04 0.22 -0.04 1.87 2.27 2dicA12 LYS 55 HB3 0.12 0.02 0.01 -0.04 1.79 1.90 2dicA12 LYS 55 HG2 0.15 0.01 0.01 -0.04 1.46 1.58 2dicA12 LYS 55 HG3 0.34 0.01 -0.02 -0.04 1.46 1.76 2dicA12 LYS 55 HD2 0.29 -0.01 -0.00 -0.04 1.69 1.93 2dicA12 LYS 55 HD3 0.21 0.02 0.02 -0.04 1.68 1.89 2dicA12 LYS 55 HE2 0.07 -0.01 -0.02 -0.04 2.99 3.00 2dicA12 LYS 55 HE3 0.08 0.01 -0.03 -0.04 2.99 3.01 2dicA12 ILE 56 H 0.11 0.20 0.29 -0.55 8.25 8.30 2dicA12 ILE 56 HA 0.14 0.34 0.99 -0.75 4.18 4.90 2dicA12 ILE 56 HB 0.09 -0.02 0.15 -0.04 1.89 2.07 2dicA12 ILE 56 HG12 0.19 0.04 -0.14 -0.04 1.49 1.53 2dicA12 ILE 56 HG13 0.16 -0.02 -0.21 -0.04 1.21 1.11 2dicA12 ILE 56 HG23 0.09 -0.00 -0.12 -0.04 0.93 0.85 2dicA12 ILE 56 HD13 0.08 -0.00 -0.04 -0.04 0.88 0.89 2dicA12 ASN 57 H 0.06 0.65 0.34 -0.55 8.53 9.03 2dicA12 ASN 57 HA 0.03 0.09 0.78 -0.75 4.76 4.90 2dicA12 ASN 57 HB2 0.01 -0.02 -0.02 -0.04 2.88 2.81 2dicA12 ASN 57 HB3 -0.00 0.00 -0.07 -0.04 2.79 2.68 2dicA12 ASN 57 HD21 0.02 -0.01 -0.26 -0.04 7.03 6.74 2dicA12 ASN 57 HD22 0.03 -0.02 -0.18 -0.04 7.74 7.53 2dicA12 CYS 58 H 0.01 0.17 0.18 -0.55 8.50 8.32 2dicA12 CYS 58 HA -0.03 0.25 1.09 -0.75 4.58 5.14 2dicA12 CYS 58 HB2 0.00 0.04 0.09 -0.04 2.97 3.06 2dicA12 CYS 58 HB3 0.01 -0.02 0.08 -0.04 2.97 3.01 2dicA12 ARG 59 H -0.04 0.69 0.38 -0.55 8.46 8.94 2dicA12 ARG 59 HA -0.02 0.18 0.99 -0.75 4.34 4.74 2dicA12 ARG 59 HB2 -0.05 -0.03 0.03 -0.04 1.90 1.82 2dicA12 ARG 59 HB3 -0.03 0.02 -0.08 -0.04 1.80 1.67 2dicA12 ARG 59 HG2 -0.02 0.01 -0.02 -0.04 1.67 1.60 2dicA12 ARG 59 HG3 -0.03 0.06 -0.31 -0.04 1.67 1.35 2dicA12 ARG 59 HD2 -0.03 0.02 -0.13 -0.04 3.22 3.04 2dicA12 ARG 59 HD3 -0.05 -0.03 -0.14 -0.04 3.22 2.96 2dicA12 ASP 60 H -0.01 0.18 0.17 -0.55 8.40 8.20 2dicA12 ASP 60 HA -0.00 0.11 0.90 -0.75 4.63 4.88 2dicA12 ASP 60 HB2 0.00 0.07 0.01 -0.04 2.71 2.75 2dicA12 ASP 60 HB3 0.00 0.02 0.08 -0.04 2.70 2.76 2dicA12 ASN 61 H -0.01 0.23 0.30 -0.55 8.53 8.51 2dicA12 ASN 61 HA -0.01 0.21 0.86 -0.75 4.76 5.06 2dicA12 ASN 61 HB2 -0.01 0.03 0.11 -0.04 2.88 2.97 2dicA12 ASN 61 HB3 -0.01 -0.05 0.07 -0.04 2.79 2.75 2dicA12 ASN 61 HD21 -0.02 -0.03 -0.45 -0.04 7.03 6.49 2dicA12 ASN 61 HD22 -0.04 0.03 -0.34 -0.04 7.74 7.35 2dicA12 LYS 62 H -0.01 0.19 0.10 -0.55 8.42 8.14 2dicA12 LYS 62 HA -0.00 0.24 0.82 -0.75 4.32 4.62 2dicA12 LYS 62 HB2 -0.00 -0.01 0.13 -0.04 1.87 1.94 2dicA12 LYS 62 HB3 -0.00 0.04 0.22 -0.04 1.79 2.01 2dicA12 LYS 62 HG2 -0.00 0.06 -0.11 -0.04 1.46 1.36 2dicA12 LYS 62 HG3 -0.00 0.01 -0.08 -0.04 1.46 1.34 2dicA12 LYS 62 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.66 2dicA12 LYS 62 HD3 -0.00 0.01 0.02 -0.04 1.68 1.67 2dicA12 LYS 62 HE2 -0.00 -0.00 -0.00 -0.04 2.99 2.94 2dicA12 LYS 62 HE3 -0.00 0.01 -0.03 -0.04 2.99 2.92 2dicA12 ASP 63 H -0.00 -0.02 -0.40 -0.55 8.40 7.43 2dicA12 ASP 63 HA -0.00 0.28 0.95 -0.75 4.63 5.11 2dicA12 ASP 63 HB2 -0.01 -0.15 0.07 -0.04 2.71 2.59 2dicA12 ASP 63 HB3 -0.00 0.08 -0.03 -0.04 2.70 2.70 2dicA12 GLY 64 H -0.00 -0.03 0.06 -0.55 8.43 7.92 2dicA12 GLY 64 HA2 0.00 0.09 0.29 -0.51 4.01 3.88 2dicA12 GLY 64 HA3 -0.00 0.14 0.53 -0.51 4.01 4.17 2dicA12 SER 65 H -0.00 0.19 0.24 -0.55 8.46 8.35 2dicA12 SER 65 HA -0.01 -0.07 0.59 -0.75 4.49 4.24 2dicA12 SER 65 HB2 -0.01 -0.11 -0.14 -0.04 3.95 3.65 2dicA12 SER 65 HB3 -0.01 0.15 0.19 -0.04 3.93 4.21 2dicA12 CYS 66 H -0.01 0.74 0.44 -0.55 8.50 9.12 2dicA12 CYS 66 HA -0.01 0.16 1.10 -0.75 4.58 5.07 2dicA12 CYS 66 HB2 0.01 0.02 0.09 -0.04 2.97 3.05 2dicA12 CYS 66 HB3 0.01 0.04 0.00 -0.04 2.97 2.98 2dicA12 SER 67 H -0.04 0.43 0.33 -0.55 8.46 8.63 2dicA12 SER 67 HA -0.16 0.25 1.10 -0.75 4.49 4.92 2dicA12 SER 67 HB2 -0.07 -0.02 -0.05 -0.04 3.95 3.76 2dicA12 SER 67 HB3 -0.07 0.01 0.13 -0.04 3.93 3.96 2dicA12 ALA 68 H -0.47 0.30 0.24 -0.55 8.40 7.93 2dicA12 ALA 68 HA -0.14 0.25 1.03 -0.75 4.34 4.73 2dicA12 ALA 68 HB3 -0.19 -0.00 -0.08 -0.04 1.41 1.10 2dicA12 GLU 69 H -0.06 0.64 0.35 -0.55 8.60 8.97 2dicA12 GLU 69 HA -0.08 0.34 1.13 -0.75 4.29 4.92 2dicA12 GLU 69 HB2 -0.09 0.01 -0.02 -0.04 2.09 1.95 2dicA12 GLU 69 HB3 -0.11 -0.08 -0.10 -0.04 1.99 1.67 2dicA12 GLU 69 HG2 -0.01 -0.08 0.07 -0.04 2.34 2.29 2dicA12 GLU 69 HG3 -0.04 -0.01 -0.09 -0.04 2.34 2.16 2dicA12 TYR 70 H -0.17 0.61 0.37 -0.55 8.29 8.55 2dicA12 TYR 70 HA 0.05 0.36 0.77 -0.75 4.56 4.98 2dicA12 TYR 70 HB2 0.09 -0.07 -0.16 -0.04 3.06 2.87 2dicA12 TYR 70 HB3 0.11 -0.02 -0.31 -0.04 2.98 2.73 2dicA12 TYR 70 HD2 0.15 -0.05 -0.23 -0.04 7.15 6.97 2dicA12 TYR 70 HE2 0.10 -0.05 -0.14 -0.04 6.85 6.71 2dicA12 ILE 71 H 0.18 0.19 -0.03 -0.55 8.25 8.04 2dicA12 ILE 71 HA -0.11 0.36 0.91 -0.75 4.18 4.58 2dicA12 ILE 71 HB -0.04 -0.07 0.13 -0.04 1.89 1.87 2dicA12 ILE 71 HG12 -0.13 0.09 -0.44 -0.04 1.49 0.97 2dicA12 ILE 71 HG13 -0.09 -0.10 -0.73 -0.04 1.21 0.25 2dicA12 ILE 71 HG23 -0.22 0.01 -0.17 -0.04 0.93 0.50 2dicA12 ILE 71 HD13 -0.07 -0.01 -0.15 -0.04 0.88 0.61 2dicA12 PRO 72 HA 0.27 0.06 0.34 -0.51 4.44 4.61 2dicA12 PRO 72 HB2 -0.09 0.02 -0.05 -0.04 2.28 2.12 2dicA12 PRO 72 HB3 -0.45 0.05 0.01 -0.04 2.02 1.59 2dicA12 PRO 72 HG2 -0.08 -0.04 0.13 -0.04 2.03 2.00 2dicA12 PRO 72 HG3 -0.16 0.06 -0.03 -0.04 2.03 1.85 2dicA12 PRO 72 HD2 -0.09 0.25 0.32 -0.04 3.68 4.13 2dicA12 PRO 72 HD3 0.10 0.11 0.01 -0.04 3.65 3.83 2dicA12 PHE 73 H 0.42 0.08 0.07 -0.55 8.34 8.36 2dicA12 PHE 73 HA 0.04 0.19 0.90 -0.75 4.62 5.01 2dicA12 PHE 73 HB2 0.08 -0.04 0.00 -0.04 3.15 3.15 2dicA12 PHE 73 HB3 0.05 -0.00 0.08 -0.04 3.06 3.15 2dicA12 PHE 73 HD2 0.06 -0.13 -0.06 -0.04 7.28 7.10 2dicA12 PHE 73 HE2 0.04 -0.13 0.09 -0.04 7.38 7.34 2dicA12 PHE 73 HZ 0.03 -0.06 0.01 -0.04 7.32 7.26 2dicA12 ALA 74 H 0.27 -0.02 0.06 -0.55 8.40 8.17 2dicA12 ALA 74 HA 0.12 0.20 0.73 -0.75 4.34 4.64 2dicA12 ALA 74 HB3 0.14 0.00 -0.12 -0.04 1.41 1.39 2dicA12 PRO 75 HA 0.06 0.10 0.30 -0.51 4.44 4.40 2dicA12 PRO 75 HB2 0.02 0.05 -0.02 -0.04 2.28 2.29 2dicA12 PRO 75 HB3 -0.00 -0.04 -0.18 -0.04 2.02 1.75 2dicA12 PRO 75 HG2 0.04 0.02 0.07 -0.04 2.03 2.12 2dicA12 PRO 75 HG3 0.03 0.03 0.05 -0.04 2.03 2.10 2dicA12 PRO 75 HD2 0.07 0.10 0.20 -0.04 3.68 4.01 2dicA12 PRO 75 HD3 0.06 0.12 0.10 -0.04 3.65 3.89 2dicA12 GLY 76 H 0.12 0.50 0.36 -0.55 8.43 8.86 2dicA12 GLY 76 HA2 0.06 0.00 0.31 -0.51 4.01 3.88 2dicA12 GLY 76 HA3 0.10 0.14 0.66 -0.51 4.01 4.40 2dicA12 ASP 77 H 0.02 0.14 0.16 -0.55 8.40 8.18 2dicA12 ASP 77 HA 0.12 0.15 0.84 -0.75 4.63 4.98 2dicA12 ASP 77 HB2 0.01 0.06 -0.02 -0.04 2.71 2.72 2dicA12 ASP 77 HB3 0.02 -0.00 0.05 -0.04 2.70 2.73 2dicA12 TYR 78 H 0.26 0.40 0.32 -0.55 8.29 8.72 2dicA12 TYR 78 HA -0.00 0.33 1.08 -0.75 4.56 5.21 2dicA12 TYR 78 HB2 0.01 0.09 0.11 -0.04 3.06 3.22 2dicA12 TYR 78 HB3 -0.04 -0.07 -0.04 -0.04 2.98 2.79 2dicA12 TYR 78 HD2 0.02 0.01 -0.37 -0.04 7.15 6.78 2dicA12 TYR 78 HE2 0.07 0.08 -0.19 -0.04 6.85 6.77 2dicA12 ASP 79 H 0.04 0.55 0.27 -0.55 8.40 8.72 2dicA12 ASP 79 HA 0.04 0.25 0.77 -0.75 4.63 4.94 2dicA12 ASP 79 HB2 -0.00 0.01 0.09 -0.04 2.71 2.77 2dicA12 ASP 79 HB3 0.02 -0.04 -0.08 -0.04 2.70 2.56 2dicA12 VAL 80 H 0.03 0.54 0.08 -0.55 8.24 8.34 2dicA12 VAL 80 HA -0.04 0.15 0.74 -0.75 4.13 4.23 2dicA12 VAL 80 HB -0.09 -0.05 0.19 -0.04 2.12 2.12 2dicA12 VAL 80 HG13 -0.23 -0.00 -0.24 -0.04 0.97 0.45 2dicA12 VAL 80 HG23 -0.31 0.05 -0.06 -0.04 0.95 0.60 2dicA12 ASN 81 H 0.04 0.67 0.42 -0.55 8.53 9.11 2dicA12 ASN 81 HA 0.14 0.04 0.73 -0.75 4.76 4.91 2dicA12 ASN 81 HB2 0.06 -0.02 0.10 -0.04 2.88 2.98 2dicA12 ASN 81 HB3 0.10 0.00 -0.06 -0.04 2.79 2.79 2dicA12 ASN 81 HD21 0.09 0.01 -0.07 -0.04 7.03 7.02 2dicA12 ASN 81 HD22 0.32 0.00 -0.08 -0.04 7.74 7.95 2dicA12 ILE 82 H 0.12 0.20 0.16 -0.55 8.25 8.18 2dicA12 ILE 82 HA 0.04 0.26 0.94 -0.75 4.18 4.66 2dicA12 ILE 82 HB 0.12 0.00 -0.00 -0.04 1.89 1.97 2dicA12 ILE 82 HG12 0.07 -0.02 -0.18 -0.04 1.49 1.32 2dicA12 ILE 82 HG13 0.02 -0.04 -0.87 -0.04 1.21 0.28 2dicA12 ILE 82 HG23 0.07 0.00 -0.23 -0.04 0.93 0.73 2dicA12 ILE 82 HD13 -0.24 0.01 -0.23 -0.04 0.88 0.38 2dicA12 THR 83 H -0.00 0.47 0.23 -0.55 8.28 8.43 2dicA12 THR 83 HA -0.04 0.21 1.09 -0.75 4.39 4.88 2dicA12 THR 83 HB -0.11 -0.06 -0.08 -0.04 4.32 4.03 2dicA12 THR 83 HG23 -0.69 0.00 -0.42 -0.04 1.22 0.07 2dicA12 TYR 84 H 0.10 0.49 0.17 -0.55 8.29 8.51 2dicA12 TYR 84 HA -0.01 0.21 0.91 -0.75 4.56 4.92 2dicA12 TYR 84 HB2 0.01 0.05 -0.14 -0.04 3.06 2.94 2dicA12 TYR 84 HB3 0.01 -0.02 0.02 -0.04 2.98 2.95 2dicA12 TYR 84 HD2 0.01 0.02 -0.26 -0.04 7.15 6.88 2dicA12 TYR 84 HE2 0.01 -0.04 -0.27 -0.04 6.85 6.50 2dicA12 GLY 85 H -0.15 0.80 0.12 -0.55 8.43 8.65 2dicA12 GLY 85 HA2 -0.15 -0.05 0.46 -0.51 4.01 3.76 2dicA12 GLY 85 HA3 -0.13 0.10 0.59 -0.51 4.01 4.05 2dicA12 GLY 86 H -0.00 0.33 -0.25 -0.55 8.43 7.97 2dicA12 GLY 86 HA2 -0.01 0.09 0.31 -0.51 4.01 3.89 2dicA12 GLY 86 HA3 0.00 0.06 0.31 -0.51 4.01 3.87 2dicA12 ALA 87 H 0.02 0.01 0.01 -0.55 8.40 7.89 2dicA12 ALA 87 HA 0.09 0.23 0.82 -0.75 4.34 4.72 2dicA12 ALA 87 HB3 0.07 0.03 -0.03 -0.04 1.41 1.44 2dicA12 HIS 88 H 0.20 0.18 0.14 -0.55 8.41 8.38 2dicA12 HIS 88 HA 0.06 0.16 0.91 -0.75 4.63 5.00 2dicA12 HIS 88 HB2 0.02 -0.04 0.15 -0.04 3.26 3.35 2dicA12 HIS 88 HB3 0.02 0.18 0.02 -0.04 3.20 3.37 2dicA12 HIS 88 HD2 0.03 0.02 -0.09 -0.04 6.97 6.89 2dicA12 HIS 88 HE1 0.02 -0.01 -0.12 -0.04 7.75 7.60 2dicA12 ILE 89 H 0.08 0.42 0.32 -0.55 8.25 8.53 2dicA12 ILE 89 HA 0.08 0.30 0.49 -0.75 4.18 4.30 2dicA12 ILE 89 HB 0.08 0.18 -0.03 -0.04 1.89 2.08 2dicA12 ILE 89 HG12 0.14 0.13 0.01 -0.04 1.49 1.73 2dicA12 ILE 89 HG13 0.22 -0.15 -0.23 -0.04 1.21 1.02 2dicA12 ILE 89 HG23 0.05 -0.08 -0.12 -0.04 0.93 0.73 2dicA12 ILE 89 HD13 0.16 -0.01 -0.30 -0.04 0.88 0.70 2dicA12 PRO 90 HA 0.01 0.04 0.48 -0.51 4.44 4.46 2dicA12 PRO 90 HB2 0.02 0.01 0.19 -0.04 2.28 2.46 2dicA12 PRO 90 HB3 0.02 -0.02 0.16 -0.04 2.02 2.14 2dicA12 PRO 90 HG2 0.05 0.12 0.26 -0.04 2.03 2.41 2dicA12 PRO 90 HG3 0.03 -0.02 0.25 -0.04 2.03 2.25 2dicA12 PRO 90 HD2 0.05 0.20 0.35 -0.04 3.68 4.24 2dicA12 PRO 90 HD3 0.05 0.06 0.22 -0.04 3.65 3.93 2dicA12 GLY 91 H -0.09 0.25 0.34 -0.55 8.43 8.39 2dicA12 GLY 91 HA2 -0.38 -0.01 0.30 -0.51 4.01 3.41 2dicA12 GLY 91 HA3 -0.18 0.14 0.65 -0.51 4.01 4.11 2dicA12 SER 92 H -0.07 0.31 0.18 -0.55 8.46 8.34 2dicA12 SER 92 HA -0.27 0.10 0.60 -0.75 4.49 4.17 2dicA12 SER 92 HB2 0.52 0.06 0.07 -0.04 3.95 4.56 2dicA12 SER 92 HB3 0.25 0.10 0.15 -0.04 3.93 4.39 2dicA12 PRO 93 HA 0.13 0.30 0.32 -0.51 4.44 4.68 2dicA12 PRO 93 HB2 0.02 -0.04 -0.24 -0.04 2.28 1.98 2dicA12 PRO 93 HB3 0.05 0.01 -0.22 -0.04 2.02 1.82 2dicA12 PRO 93 HG2 -0.04 0.03 0.01 -0.04 2.03 1.99 2dicA12 PRO 93 HG3 -0.01 0.01 0.00 -0.04 2.03 1.99 2dicA12 PRO 93 HD2 -0.07 0.11 0.28 -0.04 3.68 3.97 2dicA12 PRO 93 HD3 -0.02 0.04 0.17 -0.04 3.65 3.80 2dicA12 PHE 94 H 0.29 0.40 0.24 -0.55 8.34 8.71 2dicA12 PHE 94 HA -0.04 0.22 0.92 -0.75 4.62 4.97 2dicA12 PHE 94 HB2 -0.16 -0.12 0.20 -0.04 3.15 3.03 2dicA12 PHE 94 HB3 -0.10 0.12 0.05 -0.04 3.06 3.09 2dicA12 PHE 94 HD2 -0.07 -0.01 0.02 -0.04 7.28 7.17 2dicA12 PHE 94 HE2 -0.03 -0.05 -0.21 -0.04 7.38 7.05 2dicA12 PHE 94 HZ -0.03 0.01 -0.18 -0.04 7.32 7.08 2dicA12 ARG 95 H -0.01 0.19 0.19 -0.55 8.46 8.28 2dicA12 ARG 95 HA 0.04 0.19 0.57 -0.75 4.34 4.39 2dicA12 ARG 95 HB2 -0.00 -0.03 0.09 -0.04 1.90 1.92 2dicA12 ARG 95 HB3 0.00 -0.00 0.19 -0.04 1.80 1.95 2dicA12 ARG 95 HG2 0.01 -0.05 -0.03 -0.04 1.67 1.55 2dicA12 ARG 95 HG3 0.03 0.03 -0.29 -0.04 1.67 1.40 2dicA12 ARG 95 HD2 0.05 0.01 -0.04 -0.04 3.22 3.20 2dicA12 ARG 95 HD3 0.02 0.03 -0.04 -0.04 3.22 3.19 2dicA12 VAL 96 H 0.08 0.39 0.33 -0.55 8.24 8.48 2dicA12 VAL 96 HA 0.06 0.35 0.81 -0.75 4.13 4.60 2dicA12 VAL 96 HB 0.07 -0.15 0.04 -0.04 2.12 2.04 2dicA12 VAL 96 HG13 0.11 0.02 -0.44 -0.04 0.97 0.62 2dicA12 VAL 96 HG23 0.05 0.07 -0.34 -0.04 0.95 0.69 2dicA12 PRO 97 HA 0.03 0.02 0.47 -0.51 4.44 4.45 2dicA12 PRO 97 HB2 -0.03 -0.01 0.06 -0.04 2.28 2.26 2dicA12 PRO 97 HB3 0.00 -0.00 0.09 -0.04 2.02 2.07 2dicA12 PRO 97 HG2 0.01 -0.05 0.28 -0.04 2.03 2.23 2dicA12 PRO 97 HG3 0.02 0.04 0.16 -0.04 2.03 2.20 2dicA12 PRO 97 HD2 0.05 0.29 0.21 -0.04 3.68 4.19 2dicA12 PRO 97 HD3 0.03 0.15 0.12 -0.04 3.65 3.91 2dicA12 VAL 98 H 0.06 0.52 0.39 -0.55 8.24 8.66 2dicA12 VAL 98 HA -0.11 0.15 0.50 -0.75 4.13 3.91 2dicA12 VAL 98 HB 0.08 -0.08 0.31 -0.04 2.12 2.40 2dicA12 VAL 98 HG13 -0.11 0.06 -0.39 -0.04 0.97 0.49 2dicA12 VAL 98 HG23 -0.22 0.01 -0.07 -0.04 0.95 0.63 2dicA12 LYS 99 H -0.49 0.49 0.23 -0.55 8.42 8.09 2dicA12 LYS 99 HA -0.19 0.11 0.67 -0.75 4.32 4.16 2dicA12 LYS 99 HB2 -1.34 0.03 0.02 -0.04 1.87 0.54 2dicA12 LYS 99 HB3 -0.33 -0.01 0.06 -0.04 1.79 1.47 2dicA12 LYS 99 HG2 -0.18 -0.03 -0.06 -0.04 1.46 1.14 2dicA12 LYS 99 HG3 -0.32 0.10 -0.11 -0.04 1.46 1.09 2dicA12 LYS 99 HD2 -0.12 0.01 -0.01 -0.04 1.69 1.53 2dicA12 LYS 99 HD3 -0.51 0.04 0.00 -0.04 1.68 1.17 2dicA12 LYS 99 HE2 0.06 -0.01 -0.03 -0.04 2.99 2.97 2dicA12 LYS 99 HE3 -0.11 0.01 -0.03 -0.04 2.99 2.81 2dicA12 ASP 100 H -0.10 0.19 0.11 -0.55 8.40 8.06 2dicA12 ASP 100 HA 0.01 0.07 0.95 -0.75 4.63 4.92 2dicA12 ASP 100 HB2 0.03 0.19 0.08 -0.04 2.71 2.97 2dicA12 ASP 100 HB3 0.01 -0.00 0.05 -0.04 2.70 2.72 2dicA12 VAL 101 H 0.14 0.18 0.14 -0.55 8.24 8.16 2dicA12 VAL 101 HA 0.25 0.03 0.31 -0.75 4.13 3.96 2dicA12 VAL 101 HB 0.06 -0.03 0.06 -0.04 2.12 2.18 2dicA12 VAL 101 HG13 0.02 -0.00 -0.03 -0.04 0.97 0.92 2dicA12 VAL 101 HG23 0.11 0.03 0.06 -0.04 0.95 1.11 2dicA12 VAL 102 H 0.05 0.08 -0.33 -0.55 8.24 7.49 2dicA12 VAL 102 HA 0.04 0.18 0.67 -0.75 4.13 4.26 2dicA12 VAL 102 HB 0.02 0.01 0.04 -0.04 2.12 2.16 2dicA12 VAL 102 HG13 0.03 0.01 -0.14 -0.04 0.97 0.83 2dicA12 VAL 102 HG23 0.02 -0.02 -0.15 -0.04 0.95 0.77 2dicA12 ASP 103 H 0.02 0.16 0.13 -0.55 8.40 8.16 2dicA12 ASP 103 HA 0.02 0.19 0.95 -0.75 4.63 5.04 2dicA12 ASP 103 HB2 0.01 0.09 0.04 -0.04 2.71 2.82 2dicA12 ASP 103 HB3 0.02 -0.01 0.02 -0.04 2.70 2.68 2dicA12 PRO 104 HA 0.02 0.08 0.37 -0.51 4.44 4.39 2dicA12 PRO 104 HB2 0.02 -0.02 0.07 -0.04 2.28 2.31 2dicA12 PRO 104 HB3 0.02 0.04 0.10 -0.04 2.02 2.14 2dicA12 PRO 104 HG2 0.02 0.01 -0.01 -0.04 2.03 2.01 2dicA12 PRO 104 HG3 0.02 0.05 0.07 -0.04 2.03 2.13 2dicA12 PRO 104 HD2 0.02 0.08 0.23 -0.04 3.68 3.96 2dicA12 PRO 104 HD3 0.02 0.21 0.19 -0.04 3.65 4.03 2dicA12 SER 105 H 0.01 0.21 0.06 -0.55 8.46 8.19 2dicA12 SER 105 HA 0.01 0.15 0.31 -0.75 4.49 4.21 2dicA12 SER 105 HB2 0.01 0.15 -0.38 -0.04 3.95 3.69 2dicA12 SER 105 HB3 0.01 -0.02 0.00 -0.04 3.93 3.88