============================================================================= 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 -6.025 -14.732 -4.312 -99.200 -91.000 PHE 32 1.000 0.848 -0.456 -2.489 -99.200 -91.000 TYR 70 0.840 0.184 -6.153 0.041 -99.200 -91.000 PHE 73 1.000 5.048 -14.694 5.396 -99.200 -91.000 TYR 78 0.840 -3.099 -9.219 6.073 -99.200 -91.000 TYR 84 0.840 4.893 12.367 0.377 -99.200 -91.000 HIS 88 0.900 -2.036 7.345 8.879 -99.200 -91.000 PHE 94 1.000 -5.586 3.482 0.436 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dicA17 GLY 1 HA2 0.00 -0.08 0.17 -0.51 4.01 3.59 2dicA17 GLY 1 HA3 0.00 0.01 0.11 -0.51 4.01 3.62 2dicA17 SER 2 H 0.00 0.06 0.06 -0.55 8.46 8.04 2dicA17 SER 2 HA 0.00 0.05 0.49 -0.75 4.49 4.29 2dicA17 SER 2 HB2 0.00 0.01 0.10 -0.04 3.95 4.03 2dicA17 SER 2 HB3 0.01 0.00 0.02 -0.04 3.93 3.92 2dicA17 SER 3 H 0.01 0.11 0.17 -0.55 8.46 8.20 2dicA17 SER 3 HA 0.01 0.12 0.38 -0.75 4.49 4.24 2dicA17 SER 3 HB2 0.01 -0.03 0.14 -0.04 3.95 4.02 2dicA17 SER 3 HB3 0.01 -0.02 -0.06 -0.04 3.93 3.82 2dicA17 GLY 4 H 0.01 0.12 -0.08 -0.55 8.43 7.92 2dicA17 GLY 4 HA2 0.01 0.03 0.17 -0.51 4.01 3.71 2dicA17 GLY 4 HA3 0.01 0.19 0.89 -0.51 4.01 4.60 2dicA17 SER 5 H 0.02 0.22 0.08 -0.55 8.46 8.24 2dicA17 SER 5 HA 0.02 0.00 0.26 -0.75 4.49 4.02 2dicA17 SER 5 HB2 0.01 -0.02 0.12 -0.04 3.95 4.03 2dicA17 SER 5 HB3 0.02 0.01 -0.04 -0.04 3.93 3.88 2dicA17 SER 6 H 0.01 0.02 -0.43 -0.55 8.46 7.52 2dicA17 SER 6 HA 0.01 0.11 0.29 -0.75 4.49 4.14 2dicA17 SER 6 HB2 0.01 0.05 -0.02 -0.04 3.95 3.94 2dicA17 SER 6 HB3 0.01 -0.01 0.00 -0.04 3.93 3.88 2dicA17 GLY 7 H 0.01 -0.08 -0.48 -0.55 8.43 7.34 2dicA17 GLY 7 HA2 0.01 -0.02 0.20 -0.51 4.01 3.69 2dicA17 GLY 7 HA3 0.01 0.23 0.83 -0.51 4.01 4.58 2dicA17 GLY 8 H 0.02 0.05 -0.10 -0.55 8.43 7.86 2dicA17 GLY 8 HA2 0.02 0.07 0.37 -0.51 4.01 3.96 2dicA17 GLY 8 HA3 0.02 0.12 0.43 -0.51 4.01 4.08 2dicA17 CYS 9 H 0.03 0.12 0.12 -0.55 8.50 8.22 2dicA17 CYS 9 HA 0.08 0.03 0.66 -0.75 4.58 4.60 2dicA17 CYS 9 HB2 0.13 0.02 0.04 -0.04 2.97 3.11 2dicA17 CYS 9 HB3 0.04 -0.05 0.14 -0.04 2.97 3.06 2dicA17 GLN 10 H 0.11 0.45 0.50 -0.55 8.47 8.98 2dicA17 GLN 10 HA 0.05 0.17 0.99 -0.75 4.36 4.82 2dicA17 GLN 10 HB2 0.03 0.31 0.31 -0.04 2.15 2.75 2dicA17 GLN 10 HB3 0.02 -0.24 0.19 -0.04 2.02 1.94 2dicA17 GLN 10 HG2 0.03 0.08 -0.22 -0.04 2.40 2.24 2dicA17 GLN 10 HG3 0.02 -0.02 0.01 -0.04 2.39 2.36 2dicA17 GLN 10 HE21 0.03 -0.09 0.08 -0.04 6.97 6.94 2dicA17 GLN 10 HE22 0.03 0.45 -0.08 -0.04 7.69 8.06 2dicA17 PRO 11 HA 0.08 0.03 0.34 -0.51 4.44 4.38 2dicA17 PRO 11 HB2 0.08 0.10 -0.25 -0.04 2.28 2.16 2dicA17 PRO 11 HB3 0.12 0.03 -0.00 -0.04 2.02 2.13 2dicA17 PRO 11 HG2 0.05 0.09 -0.04 -0.04 2.03 2.09 2dicA17 PRO 11 HG3 0.06 0.03 -0.03 -0.04 2.03 2.06 2dicA17 PRO 11 HD2 0.05 0.16 0.19 -0.04 3.68 4.04 2dicA17 PRO 11 HD3 0.08 0.13 -0.15 -0.04 3.65 3.67 2dicA17 SER 12 H 0.03 0.05 -0.46 -0.55 8.46 7.53 2dicA17 SER 12 HA 0.03 0.19 0.68 -0.75 4.49 4.64 2dicA17 SER 12 HB2 0.01 0.05 0.02 -0.04 3.95 4.00 2dicA17 SER 12 HB3 0.02 0.01 0.07 -0.04 3.93 4.00 2dicA17 ARG 13 H -0.01 0.17 -0.17 -0.55 8.46 7.90 2dicA17 ARG 13 HA -0.01 0.08 0.41 -0.75 4.34 4.06 2dicA17 ARG 13 HB2 -0.04 0.16 0.14 -0.04 1.90 2.12 2dicA17 ARG 13 HB3 -0.04 -0.00 -0.03 -0.04 1.80 1.69 2dicA17 ARG 13 HG2 -0.00 -0.12 0.02 -0.04 1.67 1.53 2dicA17 ARG 13 HG3 -0.00 0.09 0.06 -0.04 1.67 1.77 2dicA17 ARG 13 HD2 -0.00 -0.02 0.00 -0.04 3.22 3.16 2dicA17 ARG 13 HD3 -0.01 0.04 0.00 -0.04 3.22 3.21 2dicA17 VAL 14 H -0.07 0.01 -0.67 -0.55 8.24 6.97 2dicA17 VAL 14 HA -0.14 0.03 0.43 -0.75 4.13 3.70 2dicA17 VAL 14 HB -0.03 0.13 -0.06 -0.04 2.12 2.11 2dicA17 VAL 14 HG13 -0.08 -0.03 -0.17 -0.04 0.97 0.65 2dicA17 VAL 14 HG23 -0.33 -0.05 -0.06 -0.04 0.95 0.46 2dicA17 GLN 15 H -0.04 0.32 0.25 -0.55 8.47 8.46 2dicA17 GLN 15 HA 0.02 0.22 0.87 -0.75 4.36 4.72 2dicA17 GLN 15 HB2 0.00 -0.07 -0.03 -0.04 2.15 2.02 2dicA17 GLN 15 HB3 0.00 0.11 0.00 -0.04 2.02 2.10 2dicA17 GLN 15 HG2 -0.03 0.20 0.07 -0.04 2.40 2.60 2dicA17 GLN 15 HG3 -0.02 -0.16 0.31 -0.04 2.39 2.48 2dicA17 GLN 15 HE21 -0.01 -0.05 0.00 -0.04 6.97 6.88 2dicA17 GLN 15 HE22 -0.01 0.16 0.01 -0.04 7.69 7.80 2dicA17 ALA 16 H -0.01 0.29 0.10 -0.55 8.40 8.24 2dicA17 ALA 16 HA -0.01 0.30 1.06 -0.75 4.34 4.94 2dicA17 ALA 16 HB3 -0.32 -0.01 -0.10 -0.04 1.41 0.94 2dicA17 GLN 17 H 0.02 0.71 0.32 -0.55 8.47 8.98 2dicA17 GLN 17 HA -0.05 0.17 0.74 -0.75 4.36 4.46 2dicA17 GLN 17 HB2 0.01 -0.00 0.10 -0.04 2.15 2.22 2dicA17 GLN 17 HB3 -0.00 0.07 -0.20 -0.04 2.02 1.85 2dicA17 GLN 17 HG2 0.01 -0.01 -0.05 -0.04 2.40 2.31 2dicA17 GLN 17 HG3 0.02 -0.07 -0.07 -0.04 2.39 2.22 2dicA17 GLN 17 HE21 0.01 -0.06 -0.05 -0.04 6.97 6.83 2dicA17 GLN 17 HE22 0.01 0.02 -0.03 -0.04 7.69 7.64 2dicA17 GLY 18 H 0.01 0.30 0.23 -0.55 8.43 8.42 2dicA17 GLY 18 HA2 0.04 0.08 0.39 -0.51 4.01 4.01 2dicA17 GLY 18 HA3 0.10 0.04 0.87 -0.51 4.01 4.51 2dicA17 PRO 19 HA 0.05 0.08 0.60 -0.51 4.44 4.67 2dicA17 PRO 19 HB2 0.03 0.15 0.12 -0.04 2.28 2.53 2dicA17 PRO 19 HB3 0.03 0.02 0.19 -0.04 2.02 2.22 2dicA17 PRO 19 HG2 0.05 0.18 0.31 -0.04 2.03 2.52 2dicA17 PRO 19 HG3 0.01 0.03 0.16 -0.04 2.03 2.19 2dicA17 PRO 19 HD2 0.08 0.13 0.37 -0.04 3.68 4.22 2dicA17 PRO 19 HD3 0.03 0.11 0.26 -0.04 3.65 4.01 2dicA17 GLY 20 H 0.16 0.69 0.15 -0.55 8.43 8.89 2dicA17 GLY 20 HA2 0.18 0.08 0.21 -0.51 4.01 3.97 2dicA17 GLY 20 HA3 0.45 0.02 -0.07 -0.51 4.01 3.89 2dicA17 LEU 21 H 0.06 -0.04 -1.12 -0.55 8.37 6.72 2dicA17 LEU 21 HA -0.10 0.21 0.68 -0.75 4.35 4.40 2dicA17 LEU 21 HB2 -0.10 -0.01 -0.07 -0.04 1.64 1.42 2dicA17 LEU 21 HB3 -0.20 0.06 -0.07 -0.04 1.64 1.40 2dicA17 LEU 21 HG -0.37 -0.14 -0.46 -0.04 1.64 0.64 2dicA17 LEU 21 HD13 -0.41 0.01 -0.41 -0.04 0.93 0.08 2dicA17 LEU 21 HD23 -0.97 0.04 -0.23 -0.04 0.89 -0.31 2dicA17 LYS 22 H 0.04 0.08 0.06 -0.55 8.42 8.04 2dicA17 LYS 22 HA 0.04 0.10 0.66 -0.75 4.32 4.36 2dicA17 LYS 22 HB2 0.05 -0.04 0.32 -0.04 1.87 2.15 2dicA17 LYS 22 HB3 0.04 -0.02 0.06 -0.04 1.79 1.83 2dicA17 LYS 22 HG2 0.03 0.00 0.08 -0.04 1.46 1.53 2dicA17 LYS 22 HG3 0.03 0.01 0.10 -0.04 1.46 1.56 2dicA17 LYS 22 HD2 0.02 -0.07 0.01 -0.04 1.69 1.61 2dicA17 LYS 22 HD3 0.03 -0.04 -0.04 -0.04 1.68 1.59 2dicA17 LYS 22 HE2 0.03 0.02 0.03 -0.04 2.99 3.03 2dicA17 LYS 22 HE3 0.02 -0.04 0.01 -0.04 2.99 2.94 2dicA17 GLU 23 H 0.07 0.58 0.23 -0.55 8.60 8.94 2dicA17 GLU 23 HA 0.07 0.09 0.51 -0.75 4.29 4.21 2dicA17 GLU 23 HB2 0.09 0.06 0.10 -0.04 2.09 2.30 2dicA17 GLU 23 HB3 0.07 0.08 -0.15 -0.04 1.99 1.95 2dicA17 GLU 23 HG2 0.08 -0.10 -0.03 -0.04 2.34 2.25 2dicA17 GLU 23 HG3 0.14 0.01 -0.13 -0.04 2.34 2.31 2dicA17 ALA 24 H 0.06 0.39 0.06 -0.55 8.40 8.37 2dicA17 ALA 24 HA 0.15 0.16 0.77 -0.75 4.34 4.66 2dicA17 ALA 24 HB3 0.13 0.02 -0.09 -0.04 1.41 1.42 2dicA17 PHE 25 H 0.14 0.23 0.11 -0.55 8.34 8.27 2dicA17 PHE 25 HA -0.01 0.19 0.89 -0.75 4.62 4.93 2dicA17 PHE 25 HB2 -0.05 -0.03 -0.10 -0.04 3.15 2.94 2dicA17 PHE 25 HB3 -0.03 0.02 0.01 -0.04 3.06 3.01 2dicA17 PHE 25 HD2 -0.01 -0.12 -0.42 -0.04 7.28 6.68 2dicA17 PHE 25 HE2 -0.00 0.02 -0.18 -0.04 7.38 7.18 2dicA17 PHE 25 HZ 0.00 -0.01 -0.09 -0.04 7.32 7.19 2dicA17 THR 26 H 0.11 0.45 0.22 -0.55 8.28 8.51 2dicA17 THR 26 HA 0.00 0.04 0.37 -0.75 4.39 4.04 2dicA17 THR 26 HB 0.03 0.06 -0.32 -0.04 4.32 4.05 2dicA17 THR 26 HG23 0.03 0.03 -0.52 -0.04 1.22 0.72 2dicA17 ASN 27 H -0.11 0.36 -0.03 -0.55 8.53 8.21 2dicA17 ASN 27 HA -0.29 0.14 0.30 -0.75 4.76 4.16 2dicA17 ASN 27 HB2 -0.07 0.15 -0.08 -0.04 2.88 2.85 2dicA17 ASN 27 HB3 -0.14 -0.05 0.20 -0.04 2.79 2.76 2dicA17 ASN 27 HD21 -0.12 -0.00 0.04 -0.04 7.03 6.90 2dicA17 ASN 27 HD22 -0.18 -0.03 0.04 -0.04 7.74 7.53 2dicA17 LYS 28 H -0.06 0.19 -0.43 -0.55 8.42 7.56 2dicA17 LYS 28 HA -0.08 0.21 0.87 -0.75 4.32 4.57 2dicA17 LYS 28 HB2 0.05 -0.10 -0.24 -0.04 1.87 1.54 2dicA17 LYS 28 HB3 -0.06 0.06 -0.11 -0.04 1.79 1.64 2dicA17 LYS 28 HG2 -0.06 0.08 -0.14 -0.04 1.46 1.31 2dicA17 LYS 28 HG3 0.04 0.11 -0.33 -0.04 1.46 1.24 2dicA17 LYS 28 HD2 -0.24 -0.06 -0.11 -0.04 1.69 1.24 2dicA17 LYS 28 HD3 -0.19 0.03 -0.07 -0.04 1.68 1.41 2dicA17 LYS 28 HE2 -0.09 -0.03 -0.04 -0.04 2.99 2.78 2dicA17 LYS 28 HE3 -0.32 -0.02 -0.04 -0.04 2.99 2.57 2dicA17 PRO 29 HA -0.14 0.10 0.43 -0.51 4.44 4.31 2dicA17 PRO 29 HB2 -0.09 -0.02 -0.01 -0.04 2.28 2.11 2dicA17 PRO 29 HB3 -0.08 0.03 0.05 -0.04 2.02 1.97 2dicA17 PRO 29 HG2 -0.08 0.01 0.14 -0.04 2.03 2.06 2dicA17 PRO 29 HG3 -0.07 0.03 0.08 -0.04 2.03 2.02 2dicA17 PRO 29 HD2 -0.09 0.08 0.20 -0.04 3.68 3.83 2dicA17 PRO 29 HD3 -0.08 0.18 0.16 -0.04 3.65 3.86 2dicA17 ASN 30 H -0.35 0.54 0.36 -0.55 8.53 8.53 2dicA17 ASN 30 HA -0.17 0.12 1.01 -0.75 4.76 4.96 2dicA17 ASN 30 HB2 -1.92 -0.03 0.20 -0.04 2.88 1.09 2dicA17 ASN 30 HB3 -0.28 0.02 0.06 -0.04 2.79 2.54 2dicA17 ASN 30 HD21 -0.94 0.08 0.09 -0.04 7.03 6.21 2dicA17 ASN 30 HD22 -0.20 0.06 0.18 -0.04 7.74 7.74 2dicA17 VAL 31 H -0.05 0.18 0.19 -0.55 8.24 8.01 2dicA17 VAL 31 HA -0.07 0.45 1.16 -0.75 4.13 4.91 2dicA17 VAL 31 HB -0.17 0.00 0.08 -0.04 2.12 2.00 2dicA17 VAL 31 HG13 -0.10 0.01 -0.23 -0.04 0.97 0.61 2dicA17 VAL 31 HG23 -0.05 -0.01 -0.12 -0.04 0.95 0.74 2dicA17 PHE 32 H -0.50 0.38 0.29 -0.55 8.34 7.97 2dicA17 PHE 32 HA -0.01 0.01 0.70 -0.75 4.62 4.57 2dicA17 PHE 32 HB2 -0.06 0.11 -0.26 -0.04 3.15 2.91 2dicA17 PHE 32 HB3 0.00 -0.10 -0.31 -0.04 3.06 2.61 2dicA17 PHE 32 HD2 0.05 -0.02 -0.45 -0.04 7.28 6.81 2dicA17 PHE 32 HE2 0.15 -0.00 -0.21 -0.04 7.38 7.28 2dicA17 PHE 32 HZ 0.04 -0.04 -0.21 -0.04 7.32 7.07 2dicA17 THR 33 H 0.11 0.62 0.44 -0.55 8.28 8.90 2dicA17 THR 33 HA -0.02 0.07 0.78 -0.75 4.39 4.47 2dicA17 THR 33 HB 0.02 0.02 0.19 -0.04 4.32 4.51 2dicA17 THR 33 HG23 -0.00 -0.02 -0.01 -0.04 1.22 1.14 2dicA17 VAL 34 H -0.01 0.26 0.30 -0.55 8.24 8.24 2dicA17 VAL 34 HA 0.04 0.43 1.15 -0.75 4.13 5.00 2dicA17 VAL 34 HB 0.02 -0.01 0.26 -0.04 2.12 2.35 2dicA17 VAL 34 HG13 0.05 0.01 -0.13 -0.04 0.97 0.86 2dicA17 VAL 34 HG23 0.20 -0.03 -0.33 -0.04 0.95 0.76 2dicA17 VAL 35 H -0.00 0.44 0.21 -0.55 8.24 8.34 2dicA17 VAL 35 HA -0.01 0.07 0.98 -0.75 4.13 4.42 2dicA17 VAL 35 HB -0.01 0.06 0.20 -0.04 2.12 2.32 2dicA17 VAL 35 HG13 -0.02 0.01 -0.02 -0.04 0.97 0.90 2dicA17 VAL 35 HG23 -0.01 0.01 -0.01 -0.04 0.95 0.90 2dicA17 THR 36 H -0.03 0.22 0.09 -0.55 8.28 8.01 2dicA17 THR 36 HA -0.17 0.28 0.81 -0.75 4.39 4.56 2dicA17 THR 36 HB -0.27 -0.10 0.09 -0.04 4.32 4.01 2dicA17 THR 36 HG23 -0.15 0.03 -0.22 -0.04 1.22 0.84 2dicA17 ARG 37 H -0.04 0.21 -0.31 -0.55 8.46 7.77 2dicA17 ARG 37 HA -0.01 0.02 0.37 -0.75 4.34 3.97 2dicA17 ARG 37 HB2 -0.02 0.05 0.11 -0.04 1.90 2.01 2dicA17 ARG 37 HB3 -0.01 0.05 0.09 -0.04 1.80 1.89 2dicA17 ARG 37 HG2 -0.01 0.01 0.06 -0.04 1.67 1.70 2dicA17 ARG 37 HG3 -0.01 -0.02 0.06 -0.04 1.67 1.66 2dicA17 ARG 37 HD2 -0.00 -0.00 0.02 -0.04 3.22 3.19 2dicA17 ARG 37 HD3 -0.01 0.02 0.02 -0.04 3.22 3.22 2dicA17 GLY 38 H 0.01 0.20 0.43 -0.55 8.43 8.52 2dicA17 GLY 38 HA2 0.03 -0.01 0.36 -0.51 4.01 3.88 2dicA17 GLY 38 HA3 0.01 0.07 0.41 -0.51 4.01 4.00 2dicA17 ALA 39 H -0.06 0.39 -0.47 -0.55 8.40 7.72 2dicA17 ALA 39 HA -0.08 0.11 0.20 -0.75 4.34 3.81 2dicA17 ALA 39 HB3 -0.59 -0.03 -0.13 -0.04 1.41 0.62 2dicA17 GLY 40 H 0.23 0.12 -0.34 -0.55 8.43 7.89 2dicA17 GLY 40 HA2 0.11 0.21 0.27 -0.51 4.01 4.10 2dicA17 GLY 40 HA3 0.23 -0.15 0.50 -0.51 4.01 4.08 2dicA17 ILE 41 H 0.08 0.13 0.04 -0.55 8.25 7.95 2dicA17 ILE 41 HA 0.01 0.15 0.87 -0.75 4.18 4.45 2dicA17 ILE 41 HB -0.06 0.06 0.07 -0.04 1.89 1.91 2dicA17 ILE 41 HG12 0.01 0.07 -0.08 -0.04 1.49 1.45 2dicA17 ILE 41 HG13 0.03 -0.18 -0.19 -0.04 1.21 0.83 2dicA17 ILE 41 HG23 -0.04 -0.00 0.03 -0.04 0.93 0.88 2dicA17 ILE 41 HD13 0.00 -0.01 -0.01 -0.04 0.88 0.82 2dicA17 GLY 42 H -0.06 0.12 0.12 -0.55 8.43 8.07 2dicA17 GLY 42 HA2 -0.23 -0.04 0.30 -0.51 4.01 3.53 2dicA17 GLY 42 HA3 -0.10 0.06 0.33 -0.51 4.01 3.79 2dicA17 GLY 43 H -0.23 -0.04 0.20 -0.55 8.43 7.83 2dicA17 GLY 43 HA2 -0.11 0.08 0.31 -0.51 4.01 3.78 2dicA17 GLY 43 HA3 -0.19 0.29 0.99 -0.51 4.01 4.58 2dicA17 LEU 44 H -0.09 -0.03 0.22 -0.55 8.37 7.93 2dicA17 LEU 44 HA 0.04 0.35 0.84 -0.75 4.35 4.83 2dicA17 LEU 44 HB2 0.23 -0.06 0.06 -0.04 1.64 1.84 2dicA17 LEU 44 HB3 0.07 -0.02 0.13 -0.04 1.64 1.78 2dicA17 LEU 44 HG 0.10 -0.03 -0.25 -0.04 1.64 1.42 2dicA17 LEU 44 HD13 0.20 -0.01 -0.16 -0.04 0.93 0.92 2dicA17 LEU 44 HD23 0.13 -0.00 -0.10 -0.04 0.89 0.88 2dicA17 GLY 45 H 0.04 0.57 0.25 -0.55 8.43 8.74 2dicA17 GLY 45 HA2 0.02 0.16 0.86 -0.51 4.01 4.54 2dicA17 GLY 45 HA3 0.00 0.05 0.29 -0.51 4.01 3.84 2dicA17 ILE 46 H 0.06 0.15 0.01 -0.55 8.25 7.92 2dicA17 ILE 46 HA 0.09 0.40 0.98 -0.75 4.18 4.89 2dicA17 ILE 46 HB 0.13 -0.04 0.04 -0.04 1.89 1.98 2dicA17 ILE 46 HG12 0.17 0.03 -0.13 -0.04 1.49 1.52 2dicA17 ILE 46 HG13 0.11 -0.14 -0.15 -0.04 1.21 0.99 2dicA17 ILE 46 HG23 0.28 0.03 -0.18 -0.04 0.93 1.02 2dicA17 ILE 46 HD13 0.13 -0.00 -0.13 -0.04 0.88 0.84 2dicA17 THR 47 H 0.07 0.79 0.37 -0.55 8.28 8.97 2dicA17 THR 47 HA 0.07 0.15 0.82 -0.75 4.39 4.68 2dicA17 THR 47 HB 0.05 -0.01 0.02 -0.04 4.32 4.34 2dicA17 THR 47 HG23 0.04 0.02 -0.26 -0.04 1.22 0.98 2dicA17 VAL 48 H 0.06 0.22 0.15 -0.55 8.24 8.13 2dicA17 VAL 48 HA 0.01 0.19 0.91 -0.75 4.13 4.49 2dicA17 VAL 48 HB 0.04 -0.03 0.03 -0.04 2.12 2.11 2dicA17 VAL 48 HG13 0.05 0.02 -0.20 -0.04 0.97 0.80 2dicA17 VAL 48 HG23 -0.32 -0.00 -0.29 -0.04 0.95 0.30 2dicA17 GLU 49 H 0.07 0.28 0.17 -0.55 8.60 8.57 2dicA17 GLU 49 HA 0.05 0.20 0.99 -0.75 4.29 4.77 2dicA17 GLU 49 HB2 0.01 0.05 0.12 -0.04 2.09 2.24 2dicA17 GLU 49 HB3 -0.03 0.04 0.02 -0.04 1.99 1.99 2dicA17 GLU 49 HG2 0.03 0.00 -0.21 -0.04 2.34 2.12 2dicA17 GLU 49 HG3 0.02 0.01 -0.04 -0.04 2.34 2.28 2dicA17 GLY 50 H -0.07 0.26 0.19 -0.55 8.43 8.26 2dicA17 GLY 50 HA2 -0.40 0.14 0.37 -0.51 4.01 3.61 2dicA17 GLY 50 HA3 -1.20 0.11 0.43 -0.51 4.01 2.84 2dicA17 PRO 51 HA -0.08 0.08 0.40 -0.51 4.44 4.33 2dicA17 PRO 51 HB2 -0.01 0.02 0.04 -0.04 2.28 2.29 2dicA17 PRO 51 HB3 -0.07 0.01 0.10 -0.04 2.02 2.02 2dicA17 PRO 51 HG2 0.01 0.06 -0.22 -0.04 2.03 1.84 2dicA17 PRO 51 HG3 -0.08 0.07 -0.07 -0.04 2.03 1.91 2dicA17 PRO 51 HD2 -1.29 0.13 0.04 -0.04 3.68 2.51 2dicA17 PRO 51 HD3 -0.43 0.18 0.12 -0.04 3.65 3.48 2dicA17 SER 52 H -0.02 0.10 -0.85 -0.55 8.46 7.14 2dicA17 SER 52 HA 0.03 0.11 0.46 -0.75 4.49 4.33 2dicA17 SER 52 HB2 0.11 0.05 0.01 -0.04 3.95 4.07 2dicA17 SER 52 HB3 0.14 0.14 -0.41 -0.04 3.93 3.76 2dicA17 GLU 53 H -0.03 0.15 0.08 -0.55 8.60 8.26 2dicA17 GLU 53 HA 0.08 0.09 0.58 -0.75 4.29 4.30 2dicA17 GLU 53 HB2 -0.03 -0.01 0.11 -0.04 2.09 2.11 2dicA17 GLU 53 HB3 -0.13 -0.01 0.13 -0.04 1.99 1.94 2dicA17 GLU 53 HG2 0.02 0.10 -0.18 -0.04 2.34 2.24 2dicA17 GLU 53 HG3 0.02 0.01 0.06 -0.04 2.34 2.40 2dicA17 SER 54 H 0.17 0.20 0.18 -0.55 8.46 8.47 2dicA17 SER 54 HA 0.41 0.27 0.63 -0.75 4.49 5.04 2dicA17 SER 54 HB2 0.18 -0.01 -0.07 -0.04 3.95 4.01 2dicA17 SER 54 HB3 0.26 -0.11 -0.43 -0.04 3.93 3.60 2dicA17 LYS 55 H 0.36 0.60 0.21 -0.55 8.42 9.04 2dicA17 LYS 55 HA 0.15 0.09 0.59 -0.75 4.32 4.39 2dicA17 LYS 55 HB2 0.20 0.04 0.24 -0.04 1.87 2.31 2dicA17 LYS 55 HB3 0.12 0.02 0.05 -0.04 1.79 1.94 2dicA17 LYS 55 HG2 0.14 0.00 0.02 -0.04 1.46 1.58 2dicA17 LYS 55 HG3 0.33 0.03 -0.00 -0.04 1.46 1.77 2dicA17 LYS 55 HD2 0.31 -0.01 0.00 -0.04 1.69 1.95 2dicA17 LYS 55 HD3 0.24 0.03 0.03 -0.04 1.68 1.94 2dicA17 LYS 55 HE2 0.09 0.01 -0.02 -0.04 2.99 3.03 2dicA17 LYS 55 HE3 0.10 -0.02 -0.01 -0.04 2.99 3.02 2dicA17 ILE 56 H 0.11 0.24 0.28 -0.55 8.25 8.34 2dicA17 ILE 56 HA 0.15 0.32 0.88 -0.75 4.18 4.78 2dicA17 ILE 56 HB 0.09 -0.01 0.15 -0.04 1.89 2.08 2dicA17 ILE 56 HG12 0.20 0.02 -0.16 -0.04 1.49 1.51 2dicA17 ILE 56 HG13 0.16 -0.02 -0.17 -0.04 1.21 1.15 2dicA17 ILE 56 HG23 0.09 -0.01 -0.12 -0.04 0.93 0.85 2dicA17 ILE 56 HD13 0.09 0.02 -0.02 -0.04 0.88 0.92 2dicA17 ASN 57 H 0.07 0.55 0.30 -0.55 8.53 8.90 2dicA17 ASN 57 HA 0.03 0.07 0.74 -0.75 4.76 4.85 2dicA17 ASN 57 HB2 0.01 -0.00 0.03 -0.04 2.88 2.88 2dicA17 ASN 57 HB3 0.00 -0.02 -0.03 -0.04 2.79 2.70 2dicA17 ASN 57 HD21 0.02 -0.01 -0.22 -0.04 7.03 6.78 2dicA17 ASN 57 HD22 0.04 -0.03 -0.17 -0.04 7.74 7.53 2dicA17 CYS 58 H 0.01 0.17 0.17 -0.55 8.50 8.30 2dicA17 CYS 58 HA -0.03 0.29 1.10 -0.75 4.58 5.18 2dicA17 CYS 58 HB2 0.01 -0.01 0.16 -0.04 2.97 3.09 2dicA17 CYS 58 HB3 0.00 0.01 0.00 -0.04 2.97 2.95 2dicA17 ARG 59 H -0.04 0.66 0.42 -0.55 8.46 8.96 2dicA17 ARG 59 HA -0.01 0.19 0.98 -0.75 4.34 4.74 2dicA17 ARG 59 HB2 -0.04 0.01 0.08 -0.04 1.90 1.91 2dicA17 ARG 59 HB3 -0.02 0.02 -0.03 -0.04 1.80 1.73 2dicA17 ARG 59 HG2 -0.02 -0.00 0.01 -0.04 1.67 1.62 2dicA17 ARG 59 HG3 -0.02 0.07 -0.29 -0.04 1.67 1.39 2dicA17 ARG 59 HD2 -0.02 0.02 -0.10 -0.04 3.22 3.08 2dicA17 ARG 59 HD3 -0.04 -0.00 -0.10 -0.04 3.22 3.04 2dicA17 ASP 60 H -0.01 0.18 0.17 -0.55 8.40 8.20 2dicA17 ASP 60 HA -0.00 0.11 0.85 -0.75 4.63 4.83 2dicA17 ASP 60 HB2 0.00 0.03 0.07 -0.04 2.71 2.77 2dicA17 ASP 60 HB3 -0.00 0.00 0.17 -0.04 2.70 2.83 2dicA17 ASN 61 H -0.00 0.26 0.29 -0.55 8.53 8.53 2dicA17 ASN 61 HA -0.01 0.17 0.84 -0.75 4.76 5.01 2dicA17 ASN 61 HB2 -0.01 0.30 0.21 -0.04 2.88 3.35 2dicA17 ASN 61 HB3 -0.01 -0.11 0.01 -0.04 2.79 2.64 2dicA17 ASN 61 HD21 -0.03 0.03 -0.13 -0.04 7.03 6.86 2dicA17 ASN 61 HD22 -0.02 0.02 -0.05 -0.04 7.74 7.65 2dicA17 LYS 62 H -0.01 0.23 0.10 -0.55 8.42 8.19 2dicA17 LYS 62 HA 0.00 0.17 0.61 -0.75 4.32 4.34 2dicA17 LYS 62 HB2 -0.00 0.01 0.10 -0.04 1.87 1.94 2dicA17 LYS 62 HB3 -0.00 0.02 0.20 -0.04 1.79 1.96 2dicA17 LYS 62 HG2 -0.00 0.00 0.07 -0.04 1.46 1.49 2dicA17 LYS 62 HG3 -0.00 0.03 0.11 -0.04 1.46 1.56 2dicA17 LYS 62 HD2 0.00 0.03 -0.01 -0.04 1.69 1.67 2dicA17 LYS 62 HD3 -0.00 -0.01 -0.03 -0.04 1.68 1.60 2dicA17 LYS 62 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 2dicA17 LYS 62 HE3 -0.00 -0.00 0.01 -0.04 2.99 2.96 2dicA17 ASP 63 H -0.00 0.14 -0.71 -0.55 8.40 7.28 2dicA17 ASP 63 HA -0.00 0.25 0.86 -0.75 4.63 4.98 2dicA17 ASP 63 HB2 -0.01 -0.15 -0.00 -0.04 2.71 2.51 2dicA17 ASP 63 HB3 -0.00 0.07 -0.04 -0.04 2.70 2.68 2dicA17 GLY 64 H -0.00 -0.03 0.08 -0.55 8.43 7.93 2dicA17 GLY 64 HA2 0.01 0.07 0.32 -0.51 4.01 3.90 2dicA17 GLY 64 HA3 0.00 0.15 0.59 -0.51 4.01 4.25 2dicA17 SER 65 H 0.00 0.20 0.30 -0.55 8.46 8.41 2dicA17 SER 65 HA -0.00 0.03 0.67 -0.75 4.49 4.43 2dicA17 SER 65 HB2 -0.01 0.02 0.13 -0.04 3.95 4.05 2dicA17 SER 65 HB3 -0.01 0.14 -0.03 -0.04 3.93 3.99 2dicA17 CYS 66 H -0.01 0.66 0.42 -0.55 8.50 9.01 2dicA17 CYS 66 HA -0.01 0.13 1.07 -0.75 4.58 5.02 2dicA17 CYS 66 HB2 0.04 -0.04 -0.06 -0.04 2.97 2.87 2dicA17 CYS 66 HB3 0.02 0.01 0.10 -0.04 2.97 3.06 2dicA17 SER 67 H -0.05 0.36 0.25 -0.55 8.46 8.48 2dicA17 SER 67 HA -0.17 0.23 1.06 -0.75 4.49 4.86 2dicA17 SER 67 HB2 -0.06 -0.01 0.12 -0.04 3.95 3.96 2dicA17 SER 67 HB3 -0.10 0.05 -0.01 -0.04 3.93 3.83 2dicA17 ALA 68 H -0.48 0.33 0.24 -0.55 8.40 7.94 2dicA17 ALA 68 HA -0.14 0.24 1.05 -0.75 4.34 4.74 2dicA17 ALA 68 HB3 -0.36 -0.00 -0.07 -0.04 1.41 0.94 2dicA17 GLU 69 H -0.05 0.55 0.27 -0.55 8.60 8.83 2dicA17 GLU 69 HA -0.05 0.32 1.09 -0.75 4.29 4.90 2dicA17 GLU 69 HB2 -0.07 0.01 -0.06 -0.04 2.09 1.92 2dicA17 GLU 69 HB3 -0.09 -0.08 -0.11 -0.04 1.99 1.67 2dicA17 GLU 69 HG2 -0.04 0.26 0.19 -0.04 2.34 2.71 2dicA17 GLU 69 HG3 -0.01 0.01 -0.04 -0.04 2.34 2.27 2dicA17 TYR 70 H -0.17 0.69 0.36 -0.55 8.29 8.62 2dicA17 TYR 70 HA 0.05 0.35 0.75 -0.75 4.56 4.95 2dicA17 TYR 70 HB2 0.07 -0.08 -0.18 -0.04 3.06 2.83 2dicA17 TYR 70 HB3 0.12 -0.04 -0.28 -0.04 2.98 2.74 2dicA17 TYR 70 HD2 0.15 -0.06 -0.22 -0.04 7.15 6.97 2dicA17 TYR 70 HE2 0.04 -0.03 -0.12 -0.04 6.85 6.69 2dicA17 ILE 71 H 0.18 0.12 -0.09 -0.55 8.25 7.91 2dicA17 ILE 71 HA -0.09 0.38 0.88 -0.75 4.18 4.59 2dicA17 ILE 71 HB -0.02 -0.06 0.11 -0.04 1.89 1.89 2dicA17 ILE 71 HG12 -0.12 0.07 -0.57 -0.04 1.49 0.83 2dicA17 ILE 71 HG13 -0.09 -0.08 -0.78 -0.04 1.21 0.23 2dicA17 ILE 71 HG23 -0.22 0.00 -0.19 -0.04 0.93 0.48 2dicA17 ILE 71 HD13 -0.06 -0.00 -0.16 -0.04 0.88 0.62 2dicA17 PRO 72 HA 0.25 0.07 0.32 -0.51 4.44 4.56 2dicA17 PRO 72 HB2 -0.00 -0.01 -0.03 -0.04 2.28 2.19 2dicA17 PRO 72 HB3 -0.40 0.06 0.01 -0.04 2.02 1.65 2dicA17 PRO 72 HG2 -0.04 -0.03 0.13 -0.04 2.03 2.04 2dicA17 PRO 72 HG3 -0.12 0.06 -0.04 -0.04 2.03 1.90 2dicA17 PRO 72 HD2 -0.07 0.27 0.31 -0.04 3.68 4.15 2dicA17 PRO 72 HD3 0.13 0.11 0.00 -0.04 3.65 3.85 2dicA17 PHE 73 H 0.39 0.08 0.05 -0.55 8.34 8.31 2dicA17 PHE 73 HA 0.05 0.18 0.87 -0.75 4.62 4.97 2dicA17 PHE 73 HB2 0.07 -0.03 -0.02 -0.04 3.15 3.13 2dicA17 PHE 73 HB3 0.05 0.00 0.08 -0.04 3.06 3.15 2dicA17 PHE 73 HD2 0.05 -0.12 -0.13 -0.04 7.28 7.04 2dicA17 PHE 73 HE2 0.04 -0.08 0.07 -0.04 7.38 7.37 2dicA17 PHE 73 HZ 0.03 -0.05 0.01 -0.04 7.32 7.27 2dicA17 ALA 74 H 0.27 -0.02 0.05 -0.55 8.40 8.14 2dicA17 ALA 74 HA 0.12 0.20 0.70 -0.75 4.34 4.61 2dicA17 ALA 74 HB3 0.14 0.02 -0.14 -0.04 1.41 1.38 2dicA17 PRO 75 HA 0.08 0.13 0.33 -0.51 4.44 4.46 2dicA17 PRO 75 HB2 0.02 0.05 -0.00 -0.04 2.28 2.30 2dicA17 PRO 75 HB3 0.00 -0.07 -0.09 -0.04 2.02 1.82 2dicA17 PRO 75 HG2 0.04 0.03 0.09 -0.04 2.03 2.15 2dicA17 PRO 75 HG3 0.03 0.02 0.05 -0.04 2.03 2.08 2dicA17 PRO 75 HD2 0.07 0.10 0.19 -0.04 3.68 4.01 2dicA17 PRO 75 HD3 0.06 0.11 0.07 -0.04 3.65 3.85 2dicA17 GLY 76 H 0.14 0.43 0.36 -0.55 8.43 8.82 2dicA17 GLY 76 HA2 0.04 0.01 0.33 -0.51 4.01 3.88 2dicA17 GLY 76 HA3 0.05 0.11 0.54 -0.51 4.01 4.20 2dicA17 ASP 77 H -0.02 0.14 0.17 -0.55 8.40 8.14 2dicA17 ASP 77 HA 0.11 0.15 0.81 -0.75 4.63 4.95 2dicA17 ASP 77 HB2 -0.02 -0.00 0.09 -0.04 2.71 2.73 2dicA17 ASP 77 HB3 0.02 0.05 0.03 -0.04 2.70 2.76 2dicA17 TYR 78 H 0.25 0.34 0.32 -0.55 8.29 8.64 2dicA17 TYR 78 HA -0.01 0.30 1.06 -0.75 4.56 5.15 2dicA17 TYR 78 HB2 -0.02 0.06 0.11 -0.04 3.06 3.17 2dicA17 TYR 78 HB3 -0.06 -0.08 0.06 -0.04 2.98 2.86 2dicA17 TYR 78 HD2 0.01 0.04 -0.32 -0.04 7.15 6.84 2dicA17 TYR 78 HE2 0.06 0.13 -0.15 -0.04 6.85 6.85 2dicA17 ASP 79 H 0.07 0.40 0.21 -0.55 8.40 8.54 2dicA17 ASP 79 HA 0.03 0.24 0.70 -0.75 4.63 4.84 2dicA17 ASP 79 HB2 -0.00 -0.02 0.07 -0.04 2.71 2.71 2dicA17 ASP 79 HB3 0.00 -0.03 -0.06 -0.04 2.70 2.57 2dicA17 VAL 80 H 0.03 0.56 0.04 -0.55 8.24 8.33 2dicA17 VAL 80 HA -0.03 0.19 0.68 -0.75 4.13 4.23 2dicA17 VAL 80 HB 0.02 -0.07 0.23 -0.04 2.12 2.26 2dicA17 VAL 80 HG13 -0.19 0.02 -0.18 -0.04 0.97 0.58 2dicA17 VAL 80 HG23 -0.28 0.06 -0.02 -0.04 0.95 0.67 2dicA17 ASN 81 H 0.06 0.55 0.41 -0.55 8.53 9.00 2dicA17 ASN 81 HA 0.15 0.02 0.67 -0.75 4.76 4.85 2dicA17 ASN 81 HB2 0.09 -0.03 0.15 -0.04 2.88 3.04 2dicA17 ASN 81 HB3 0.17 0.02 -0.04 -0.04 2.79 2.89 2dicA17 ASN 81 HD21 0.05 0.21 0.10 -0.04 7.03 7.36 2dicA17 ASN 81 HD22 0.03 -0.04 -0.04 -0.04 7.74 7.65 2dicA17 ILE 82 H 0.19 0.19 0.17 -0.55 8.25 8.26 2dicA17 ILE 82 HA 0.08 0.24 0.91 -0.75 4.18 4.65 2dicA17 ILE 82 HB 0.22 0.01 0.04 -0.04 1.89 2.12 2dicA17 ILE 82 HG12 0.13 -0.03 -0.20 -0.04 1.49 1.34 2dicA17 ILE 82 HG13 0.11 -0.03 -0.73 -0.04 1.21 0.52 2dicA17 ILE 82 HG23 0.12 -0.02 -0.23 -0.04 0.93 0.76 2dicA17 ILE 82 HD13 -0.09 0.02 -0.19 -0.04 0.88 0.57 2dicA17 THR 83 H 0.01 0.32 0.11 -0.55 8.28 8.17 2dicA17 THR 83 HA -0.08 0.19 1.15 -0.75 4.39 4.90 2dicA17 THR 83 HB -0.17 0.04 -0.14 -0.04 4.32 4.00 2dicA17 THR 83 HG23 -0.86 -0.04 -0.37 -0.04 1.22 -0.08 2dicA17 TYR 84 H 0.10 0.42 0.19 -0.55 8.29 8.46 2dicA17 TYR 84 HA -0.01 0.12 0.79 -0.75 4.56 4.71 2dicA17 TYR 84 HB2 0.02 0.02 -0.10 -0.04 3.06 2.96 2dicA17 TYR 84 HB3 0.01 -0.04 -0.01 -0.04 2.98 2.90 2dicA17 TYR 84 HD2 0.01 -0.02 -0.29 -0.04 7.15 6.81 2dicA17 TYR 84 HE2 0.01 -0.12 -0.31 -0.04 6.85 6.39 2dicA17 GLY 85 H -0.34 0.32 -0.22 -0.55 8.43 7.63 2dicA17 GLY 85 HA2 -0.20 0.18 0.38 -0.51 4.01 3.86 2dicA17 GLY 85 HA3 -0.14 -0.03 0.41 -0.51 4.01 3.75 2dicA17 GLY 86 H -0.01 0.52 0.16 -0.55 8.43 8.55 2dicA17 GLY 86 HA2 -0.03 0.09 0.30 -0.51 4.01 3.86 2dicA17 GLY 86 HA3 -0.01 0.02 0.33 -0.51 4.01 3.83 2dicA17 ALA 87 H 0.00 0.22 0.09 -0.55 8.40 8.16 2dicA17 ALA 87 HA 0.05 0.21 0.79 -0.75 4.34 4.63 2dicA17 ALA 87 HB3 0.06 0.04 0.01 -0.04 1.41 1.48 2dicA17 HIS 88 H 0.15 0.18 0.14 -0.55 8.41 8.34 2dicA17 HIS 88 HA 0.05 0.16 0.96 -0.75 4.63 5.05 2dicA17 HIS 88 HB2 0.01 -0.05 0.15 -0.04 3.26 3.33 2dicA17 HIS 88 HB3 0.00 0.18 0.01 -0.04 3.20 3.35 2dicA17 HIS 88 HD2 0.01 -0.02 -0.10 -0.04 6.97 6.82 2dicA17 HIS 88 HE1 0.02 -0.05 -0.12 -0.04 7.75 7.55 2dicA17 ILE 89 H 0.10 0.35 0.31 -0.55 8.25 8.47 2dicA17 ILE 89 HA 0.08 0.19 0.40 -0.75 4.18 4.10 2dicA17 ILE 89 HB 0.10 0.18 0.01 -0.04 1.89 2.13 2dicA17 ILE 89 HG12 0.20 0.15 0.07 -0.04 1.49 1.87 2dicA17 ILE 89 HG13 0.21 -0.16 -0.28 -0.04 1.21 0.94 2dicA17 ILE 89 HG23 0.08 -0.05 -0.06 -0.04 0.93 0.86 2dicA17 ILE 89 HD13 0.27 -0.00 -0.24 -0.04 0.88 0.87 2dicA17 PRO 90 HA -0.00 0.06 0.47 -0.51 4.44 4.45 2dicA17 PRO 90 HB2 0.02 0.02 0.21 -0.04 2.28 2.49 2dicA17 PRO 90 HB3 0.02 -0.02 0.16 -0.04 2.02 2.13 2dicA17 PRO 90 HG2 0.05 0.12 0.24 -0.04 2.03 2.40 2dicA17 PRO 90 HG3 0.03 -0.03 0.23 -0.04 2.03 2.22 2dicA17 PRO 90 HD2 0.06 0.23 0.31 -0.04 3.68 4.23 2dicA17 PRO 90 HD3 0.04 0.02 0.11 -0.04 3.65 3.79 2dicA17 GLY 91 H -0.12 0.31 0.34 -0.55 8.43 8.42 2dicA17 GLY 91 HA2 -0.30 -0.00 0.30 -0.51 4.01 3.50 2dicA17 GLY 91 HA3 -0.17 0.11 0.54 -0.51 4.01 3.99 2dicA17 SER 92 H -0.20 0.32 0.14 -0.55 8.46 8.18 2dicA17 SER 92 HA -0.68 0.08 0.52 -0.75 4.49 3.66 2dicA17 SER 92 HB2 0.39 0.06 0.12 -0.04 3.95 4.48 2dicA17 SER 92 HB3 0.17 0.10 0.18 -0.04 3.93 4.34 2dicA17 PRO 93 HA 0.04 0.28 0.29 -0.51 4.44 4.54 2dicA17 PRO 93 HB2 -0.01 -0.05 -0.26 -0.04 2.28 1.91 2dicA17 PRO 93 HB3 0.01 0.02 -0.24 -0.04 2.02 1.77 2dicA17 PRO 93 HG2 -0.08 0.03 0.01 -0.04 2.03 1.96 2dicA17 PRO 93 HG3 -0.06 0.01 0.00 -0.04 2.03 1.94 2dicA17 PRO 93 HD2 -0.13 0.12 0.27 -0.04 3.68 3.90 2dicA17 PRO 93 HD3 -0.12 0.04 0.16 -0.04 3.65 3.69 2dicA17 PHE 94 H 0.22 0.37 0.21 -0.55 8.34 8.58 2dicA17 PHE 94 HA -0.04 0.25 0.93 -0.75 4.62 5.00 2dicA17 PHE 94 HB2 -0.14 -0.11 0.19 -0.04 3.15 3.05 2dicA17 PHE 94 HB3 -0.08 0.13 0.03 -0.04 3.06 3.10 2dicA17 PHE 94 HD2 -0.06 0.04 0.02 -0.04 7.28 7.25 2dicA17 PHE 94 HE2 -0.02 -0.04 -0.11 -0.04 7.38 7.17 2dicA17 PHE 94 HZ -0.01 0.02 -0.23 -0.04 7.32 7.06 2dicA17 ARG 95 H 0.00 0.20 0.19 -0.55 8.46 8.30 2dicA17 ARG 95 HA 0.04 0.30 0.61 -0.75 4.34 4.53 2dicA17 ARG 95 HB2 -0.01 -0.00 0.15 -0.04 1.90 2.00 2dicA17 ARG 95 HB3 0.02 0.00 0.11 -0.04 1.80 1.89 2dicA17 ARG 95 HG2 0.01 0.05 0.00 -0.04 1.67 1.69 2dicA17 ARG 95 HG3 0.00 -0.05 -0.01 -0.04 1.67 1.57 2dicA17 ARG 95 HD2 0.05 -0.01 -0.09 -0.04 3.22 3.13 2dicA17 ARG 95 HD3 0.02 -0.09 -0.09 -0.04 3.22 3.02 2dicA17 VAL 96 H 0.08 0.28 0.28 -0.55 8.24 8.32 2dicA17 VAL 96 HA 0.06 0.34 0.81 -0.75 4.13 4.58 2dicA17 VAL 96 HB 0.06 -0.15 0.02 -0.04 2.12 2.01 2dicA17 VAL 96 HG13 0.11 0.03 -0.50 -0.04 0.97 0.57 2dicA17 VAL 96 HG23 0.02 0.19 -0.24 -0.04 0.95 0.88 2dicA17 PRO 97 HA 0.04 0.01 0.45 -0.51 4.44 4.43 2dicA17 PRO 97 HB2 -0.03 -0.00 0.05 -0.04 2.28 2.26 2dicA17 PRO 97 HB3 0.01 -0.00 0.08 -0.04 2.02 2.06 2dicA17 PRO 97 HG2 0.01 -0.02 0.26 -0.04 2.03 2.23 2dicA17 PRO 97 HG3 0.02 0.04 0.14 -0.04 2.03 2.19 2dicA17 PRO 97 HD2 0.04 0.27 0.19 -0.04 3.68 4.15 2dicA17 PRO 97 HD3 0.03 0.15 0.09 -0.04 3.65 3.88 2dicA17 VAL 98 H 0.08 0.52 0.36 -0.55 8.24 8.65 2dicA17 VAL 98 HA -0.09 0.22 0.50 -0.75 4.13 4.01 2dicA17 VAL 98 HB 0.14 -0.01 0.30 -0.04 2.12 2.51 2dicA17 VAL 98 HG13 -0.04 0.01 -0.50 -0.04 0.97 0.40 2dicA17 VAL 98 HG23 -0.17 -0.00 -0.13 -0.04 0.95 0.60 2dicA17 LYS 99 H -0.52 0.55 0.29 -0.55 8.42 8.18 2dicA17 LYS 99 HA -0.20 0.12 0.72 -0.75 4.32 4.21 2dicA17 LYS 99 HB2 -1.44 0.01 0.01 -0.04 1.87 0.42 2dicA17 LYS 99 HB3 -0.34 0.02 0.05 -0.04 1.79 1.48 2dicA17 LYS 99 HG2 -0.18 -0.02 -0.08 -0.04 1.46 1.13 2dicA17 LYS 99 HG3 -0.31 0.07 -0.15 -0.04 1.46 1.02 2dicA17 LYS 99 HD2 -0.12 0.00 -0.01 -0.04 1.69 1.52 2dicA17 LYS 99 HD3 -0.45 0.03 -0.00 -0.04 1.68 1.22 2dicA17 LYS 99 HE2 -0.07 0.02 -0.05 -0.04 2.99 2.85 2dicA17 LYS 99 HE3 -0.07 -0.02 -0.02 -0.04 2.99 2.84 2dicA17 ASP 100 H -0.10 0.23 0.12 -0.55 8.40 8.10 2dicA17 ASP 100 HA 0.06 0.05 0.95 -0.75 4.63 4.93 2dicA17 ASP 100 HB2 0.04 -0.02 -0.03 -0.04 2.71 2.65 2dicA17 ASP 100 HB3 0.02 0.01 -0.00 -0.04 2.70 2.69 2dicA17 VAL 101 H 0.20 0.16 0.11 -0.55 8.24 8.16 2dicA17 VAL 101 HA 0.23 0.04 0.27 -0.75 4.13 3.92 2dicA17 VAL 101 HB 0.06 -0.07 0.10 -0.04 2.12 2.17 2dicA17 VAL 101 HG13 0.02 -0.00 -0.11 -0.04 0.97 0.84 2dicA17 VAL 101 HG23 0.08 0.01 0.05 -0.04 0.95 1.04 2dicA17 VAL 102 H 0.06 -0.03 -0.22 -0.55 8.24 7.50 2dicA17 VAL 102 HA 0.03 -0.08 0.32 -0.75 4.13 3.65 2dicA17 VAL 102 HB 0.03 -0.05 0.06 -0.04 2.12 2.12 2dicA17 VAL 102 HG13 0.03 -0.01 -0.13 -0.04 0.97 0.83 2dicA17 VAL 102 HG23 0.02 0.06 -0.12 -0.04 0.95 0.87 2dicA17 ASP 103 H 0.03 -0.04 0.18 -0.55 8.40 8.01 2dicA17 ASP 103 HA 0.03 0.17 0.56 -0.75 4.63 4.64 2dicA17 ASP 103 HB2 0.02 0.07 0.07 -0.04 2.71 2.83 2dicA17 ASP 103 HB3 0.02 -0.01 0.14 -0.04 2.70 2.81 2dicA17 PRO 104 HA 0.01 0.03 0.44 -0.51 4.44 4.41 2dicA17 PRO 104 HB2 0.01 0.06 -0.02 -0.04 2.28 2.29 2dicA17 PRO 104 HB3 0.01 0.03 0.11 -0.04 2.02 2.13 2dicA17 PRO 104 HG2 0.01 -0.01 0.11 -0.04 2.03 2.11 2dicA17 PRO 104 HG3 0.02 0.03 0.10 -0.04 2.03 2.13 2dicA17 PRO 104 HD2 0.02 0.03 0.25 -0.04 3.68 3.95 2dicA17 PRO 104 HD3 0.03 0.23 0.24 -0.04 3.65 4.11 2dicA17 SER 105 H 0.01 0.11 0.09 -0.55 8.46 8.12 2dicA17 SER 105 HA 0.01 0.22 0.56 -0.75 4.49 4.53 2dicA17 SER 105 HB2 0.01 0.00 0.06 -0.04 3.95 3.98 2dicA17 SER 105 HB3 0.01 0.06 0.01 -0.04 3.93 3.97