============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 16 1.000 -2.448 -9.716 -8.521 -99.200 -91.000 TYR 18 0.840 1.207 -10.189 0.806 -99.200 -91.000 PHE 28 1.000 -2.652 -6.011 0.585 -99.200 -91.000 TYR 37 0.840 0.098 7.024 5.833 -99.200 -91.000 TRP 44 1.040 9.089 -5.425 1.447 -99.200 -91.000 TRP6 44 1.020 7.152 -6.709 1.854 -99.200 -91.000 TRP 45 1.040 4.953 1.018 -2.130 -99.200 -91.000 TRP6 45 1.020 4.856 3.336 -2.564 -99.200 -91.000 HIS 49 0.900 -5.898 -3.589 5.570 -99.200 -91.000 HIS 58 0.900 5.276 -1.046 -6.764 -99.200 -91.000 TYR 60 0.840 1.175 -10.368 -3.910 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dl8A4 GLY 1 HA2 -0.00 -0.10 0.18 -0.51 4.01 3.57 2dl8A4 GLY 1 HA3 -0.00 0.00 0.07 -0.51 4.01 3.57 2dl8A4 SER 2 H -0.01 0.01 0.05 -0.55 8.46 7.97 2dl8A4 SER 2 HA -0.02 0.25 0.93 -0.75 4.49 4.89 2dl8A4 SER 2 HB2 -0.03 0.01 -0.01 -0.04 3.95 3.88 2dl8A4 SER 2 HB3 -0.02 0.06 -0.06 -0.04 3.93 3.87 2dl8A4 SER 3 H -0.00 0.04 0.12 -0.55 8.46 8.08 2dl8A4 SER 3 HA 0.01 0.14 0.62 -0.75 4.49 4.50 2dl8A4 SER 3 HB2 0.01 -0.04 0.21 -0.04 3.95 4.09 2dl8A4 SER 3 HB3 0.01 -0.15 0.05 -0.04 3.93 3.80 2dl8A4 GLY 4 H 0.00 0.29 0.17 -0.55 8.43 8.35 2dl8A4 GLY 4 HA2 0.00 0.08 0.25 -0.51 4.01 3.83 2dl8A4 GLY 4 HA3 0.01 -0.01 0.36 -0.51 4.01 3.86 2dl8A4 SER 5 H 0.01 0.13 -0.05 -0.55 8.46 8.00 2dl8A4 SER 5 HA 0.01 0.26 0.93 -0.75 4.49 4.93 2dl8A4 SER 5 HB2 0.01 -0.01 0.15 -0.04 3.95 4.06 2dl8A4 SER 5 HB3 0.01 0.03 0.09 -0.04 3.93 4.02 2dl8A4 SER 6 H 0.01 0.32 -0.19 -0.55 8.46 8.05 2dl8A4 SER 6 HA 0.01 0.04 0.23 -0.75 4.49 4.02 2dl8A4 SER 6 HB2 0.01 0.24 0.06 -0.04 3.95 4.22 2dl8A4 SER 6 HB3 0.01 -0.01 0.18 -0.04 3.93 4.08 2dl8A4 GLY 7 H 0.02 -0.04 -0.36 -0.55 8.43 7.51 2dl8A4 GLY 7 HA2 0.04 0.19 0.71 -0.51 4.01 4.43 2dl8A4 GLY 7 HA3 0.03 -0.05 0.21 -0.51 4.01 3.70 2dl8A4 GLU 8 H 0.05 0.25 0.21 -0.55 8.60 8.56 2dl8A4 GLU 8 HA 0.06 0.15 0.87 -0.75 4.29 4.61 2dl8A4 GLU 8 HB2 0.04 0.02 0.08 -0.04 2.09 2.19 2dl8A4 GLU 8 HB3 0.03 -0.04 -0.20 -0.04 1.99 1.74 2dl8A4 GLU 8 HG2 0.04 -0.07 0.08 -0.04 2.34 2.35 2dl8A4 GLU 8 HG3 0.03 0.21 -0.15 -0.04 2.34 2.39 2dl8A4 PRO 9 HA 0.14 0.19 0.60 -0.51 4.44 4.86 2dl8A4 PRO 9 HB2 -0.01 -0.09 0.01 -0.04 2.28 2.15 2dl8A4 PRO 9 HB3 0.31 -0.01 0.08 -0.04 2.02 2.35 2dl8A4 PRO 9 HG2 0.06 0.01 0.00 -0.04 2.03 2.06 2dl8A4 PRO 9 HG3 0.19 0.01 0.03 -0.04 2.03 2.21 2dl8A4 PRO 9 HD2 0.07 0.08 0.22 -0.04 3.68 4.01 2dl8A4 PRO 9 HD3 0.13 0.13 0.16 -0.04 3.65 4.03 2dl8A4 ILE 10 H -0.01 0.54 0.32 -0.55 8.25 8.56 2dl8A4 ILE 10 HA -0.03 0.20 0.99 -0.75 4.18 4.58 2dl8A4 ILE 10 HB -0.14 -0.12 0.09 -0.04 1.89 1.68 2dl8A4 ILE 10 HG12 0.04 0.02 -0.03 -0.04 1.49 1.47 2dl8A4 ILE 10 HG13 0.08 0.04 -0.14 -0.04 1.21 1.15 2dl8A4 ILE 10 HG23 -0.11 -0.03 -0.10 -0.04 0.93 0.64 2dl8A4 ILE 10 HD13 0.16 -0.02 -0.08 -0.04 0.88 0.90 2dl8A4 GLU 11 H -0.07 0.24 0.15 -0.55 8.60 8.38 2dl8A4 GLU 11 HA -0.13 0.09 0.71 -0.75 4.29 4.21 2dl8A4 GLU 11 HB2 -0.07 0.07 0.26 -0.04 2.09 2.31 2dl8A4 GLU 11 HB3 -0.08 0.01 0.10 -0.04 1.99 1.98 2dl8A4 GLU 11 HG2 -0.06 -0.00 0.00 -0.04 2.34 2.24 2dl8A4 GLU 11 HG3 -0.06 -0.06 -0.05 -0.04 2.34 2.14 2dl8A4 ALA 12 H -0.20 0.60 0.46 -0.55 8.40 8.71 2dl8A4 ALA 12 HA -0.21 0.28 1.06 -0.75 4.34 4.71 2dl8A4 ALA 12 HB3 -0.37 -0.06 -0.18 -0.04 1.41 0.75 2dl8A4 ILE 13 H -0.21 0.35 0.28 -0.55 8.25 8.11 2dl8A4 ILE 13 HA -0.16 0.25 0.96 -0.75 4.18 4.47 2dl8A4 ILE 13 HB -0.14 -0.04 0.04 -0.04 1.89 1.71 2dl8A4 ILE 13 HG12 -0.12 0.01 -0.21 -0.04 1.49 1.13 2dl8A4 ILE 13 HG13 -0.09 0.00 -0.06 -0.04 1.21 1.02 2dl8A4 ILE 13 HG23 -0.11 0.04 -0.14 -0.04 0.93 0.68 2dl8A4 ILE 13 HD13 -0.09 0.07 -0.14 -0.04 0.88 0.68 2dl8A4 ALA 14 H -0.15 0.39 0.00 -0.55 8.40 8.10 2dl8A4 ALA 14 HA -0.21 0.21 0.59 -0.75 4.34 4.18 2dl8A4 ALA 14 HB3 0.00 -0.01 -0.07 -0.04 1.41 1.29 2dl8A4 LYS 15 H -0.15 0.30 -0.26 -0.55 8.42 7.76 2dl8A4 LYS 15 HA -0.43 0.09 0.37 -0.75 4.32 3.60 2dl8A4 LYS 15 HB2 -0.39 -0.09 -0.18 -0.04 1.87 1.17 2dl8A4 LYS 15 HB3 -1.90 0.04 -0.11 -0.04 1.79 -0.22 2dl8A4 LYS 15 HG2 -0.36 -0.00 -0.09 -0.04 1.46 0.96 2dl8A4 LYS 15 HG3 -0.26 -0.01 -0.28 -0.04 1.46 0.86 2dl8A4 LYS 15 HD2 -0.31 -0.02 -0.05 -0.04 1.69 1.27 2dl8A4 LYS 15 HD3 -0.15 -0.02 -0.08 -0.04 1.68 1.39 2dl8A4 LYS 15 HE2 -0.02 0.04 -0.14 -0.04 2.99 2.83 2dl8A4 LYS 15 HE3 0.11 -0.02 -0.02 -0.04 2.99 3.03 2dl8A4 PHE 16 H 0.10 0.23 -0.06 -0.55 8.34 8.06 2dl8A4 PHE 16 HA 0.11 0.13 0.75 -0.75 4.62 4.85 2dl8A4 PHE 16 HB2 0.26 0.00 -0.07 -0.04 3.15 3.30 2dl8A4 PHE 16 HB3 0.10 0.03 0.04 -0.04 3.06 3.18 2dl8A4 PHE 16 HD2 -0.15 -0.03 0.00 -0.04 7.28 7.07 2dl8A4 PHE 16 HE2 -0.13 0.12 0.01 -0.04 7.38 7.34 2dl8A4 PHE 16 HZ -0.09 -0.00 -0.03 -0.04 7.32 7.15 2dl8A4 ASP 17 H 0.23 0.16 0.14 -0.55 8.40 8.39 2dl8A4 ASP 17 HA 0.21 -0.07 0.45 -0.75 4.63 4.47 2dl8A4 ASP 17 HB2 0.05 0.15 0.09 -0.04 2.71 2.96 2dl8A4 ASP 17 HB3 0.10 -0.15 0.27 -0.04 2.70 2.89 2dl8A4 TYR 18 H -0.13 0.17 0.25 -0.55 8.29 8.04 2dl8A4 TYR 18 HA -0.24 0.15 0.97 -0.75 4.56 4.68 2dl8A4 TYR 18 HB2 -0.24 0.09 0.04 -0.04 3.06 2.91 2dl8A4 TYR 18 HB3 -1.72 -0.04 0.11 -0.04 2.98 1.29 2dl8A4 TYR 18 HD2 -1.11 0.09 -0.11 -0.04 7.15 5.98 2dl8A4 TYR 18 HE2 -0.30 -0.04 -0.07 -0.04 6.85 6.40 2dl8A4 VAL 19 H -1.06 0.18 0.10 -0.55 8.24 6.91 2dl8A4 VAL 19 HA -0.28 0.07 0.98 -0.75 4.13 4.15 2dl8A4 VAL 19 HB -0.20 0.04 -0.13 -0.04 2.12 1.78 2dl8A4 VAL 19 HG13 -0.30 -0.01 0.05 -0.04 0.97 0.66 2dl8A4 VAL 19 HG23 -0.13 0.02 -0.16 -0.04 0.95 0.64 2dl8A4 GLY 20 H -0.10 0.17 -0.34 -0.55 8.43 7.62 2dl8A4 GLY 20 HA2 0.19 -0.13 0.26 -0.51 4.01 3.83 2dl8A4 GLY 20 HA3 0.05 0.16 -0.18 -0.51 4.01 3.53 2dl8A4 ARG 21 H 0.02 0.04 0.23 -0.55 8.46 8.20 2dl8A4 ARG 21 HA -0.06 0.12 0.41 -0.75 4.34 4.05 2dl8A4 ARG 21 HB2 0.02 -0.09 0.08 -0.04 1.90 1.88 2dl8A4 ARG 21 HB3 -0.02 0.01 0.09 -0.04 1.80 1.84 2dl8A4 ARG 21 HG2 -0.12 0.08 0.10 -0.04 1.67 1.69 2dl8A4 ARG 21 HG3 -0.04 -0.04 0.16 -0.04 1.67 1.71 2dl8A4 ARG 21 HD2 -0.00 0.00 0.03 -0.04 3.22 3.21 2dl8A4 ARG 21 HD3 -0.03 0.01 0.04 -0.04 3.22 3.20 2dl8A4 THR 22 H 0.01 -0.05 -0.18 -0.55 8.28 7.51 2dl8A4 THR 22 HA -0.02 0.27 0.88 -0.75 4.39 4.77 2dl8A4 THR 22 HB -0.03 -0.06 0.13 -0.04 4.32 4.32 2dl8A4 THR 22 HG23 -0.01 0.01 -0.15 -0.04 1.22 1.03 2dl8A4 ALA 23 H -0.02 0.11 0.12 -0.55 8.40 8.07 2dl8A4 ALA 23 HA -0.00 0.16 0.36 -0.75 4.34 4.10 2dl8A4 ALA 23 HB3 -0.01 0.01 0.09 -0.04 1.41 1.45 2dl8A4 ARG 24 H -0.04 -0.03 -0.11 -0.55 8.46 7.72 2dl8A4 ARG 24 HA -0.04 0.10 0.38 -0.75 4.34 4.03 2dl8A4 ARG 24 HB2 -0.13 -0.10 0.07 -0.04 1.90 1.70 2dl8A4 ARG 24 HB3 -0.17 -0.01 -0.05 -0.04 1.80 1.53 2dl8A4 ARG 24 HG2 -0.06 -0.02 0.05 -0.04 1.67 1.60 2dl8A4 ARG 24 HG3 -0.10 -0.00 0.01 -0.04 1.67 1.54 2dl8A4 ARG 24 HD2 -0.09 -0.01 -0.02 -0.04 3.22 3.06 2dl8A4 ARG 24 HD3 -0.05 0.06 0.05 -0.04 3.22 3.23 2dl8A4 GLU 25 H -0.07 -0.10 -0.32 -0.55 8.60 7.57 2dl8A4 GLU 25 HA -0.01 -0.01 0.46 -0.75 4.29 3.97 2dl8A4 GLU 25 HB2 0.04 -0.04 0.03 -0.04 2.09 2.09 2dl8A4 GLU 25 HB3 0.21 0.05 0.07 -0.04 1.99 2.28 2dl8A4 GLU 25 HG2 -0.16 0.03 -0.01 -0.04 2.34 2.16 2dl8A4 GLU 25 HG3 -0.23 -0.05 0.01 -0.04 2.34 2.03 2dl8A4 LEU 26 H 0.17 0.27 0.30 -0.55 8.37 8.56 2dl8A4 LEU 26 HA 0.06 0.28 0.92 -0.75 4.35 4.85 2dl8A4 LEU 26 HB2 0.23 -0.03 0.02 -0.04 1.64 1.81 2dl8A4 LEU 26 HB3 0.08 0.01 -0.03 -0.04 1.64 1.65 2dl8A4 LEU 26 HG 0.12 -0.03 -0.06 -0.04 1.64 1.62 2dl8A4 LEU 26 HD13 0.15 -0.01 -0.30 -0.04 0.93 0.73 2dl8A4 LEU 26 HD23 0.10 0.07 -0.31 -0.04 0.89 0.71 2dl8A4 SER 27 H -0.05 0.27 0.15 -0.55 8.46 8.28 2dl8A4 SER 27 HA -0.24 0.05 1.01 -0.75 4.49 4.55 2dl8A4 SER 27 HB2 -0.12 0.06 0.14 -0.04 3.95 3.99 2dl8A4 SER 27 HB3 -0.07 0.05 0.05 -0.04 3.93 3.92 2dl8A4 PHE 28 H -0.69 0.64 0.35 -0.55 8.34 8.10 2dl8A4 PHE 28 HA -0.06 0.16 0.81 -0.75 4.62 4.78 2dl8A4 PHE 28 HB2 0.04 -0.02 0.05 -0.04 3.15 3.18 2dl8A4 PHE 28 HB3 -0.33 0.05 -0.16 -0.04 3.06 2.58 2dl8A4 PHE 28 HD2 -0.03 -0.04 -0.39 -0.04 7.28 6.78 2dl8A4 PHE 28 HE2 0.07 0.08 0.01 -0.04 7.38 7.51 2dl8A4 PHE 28 HZ -0.10 -0.07 -0.03 -0.04 7.32 7.08 2dl8A4 LYS 29 H 0.30 0.19 0.16 -0.55 8.42 8.52 2dl8A4 LYS 29 HA 0.15 0.09 1.02 -0.75 4.32 4.82 2dl8A4 LYS 29 HB2 0.12 -0.01 0.07 -0.04 1.87 2.01 2dl8A4 LYS 29 HB3 0.09 0.06 0.04 -0.04 1.79 1.94 2dl8A4 LYS 29 HG2 0.08 -0.03 -0.40 -0.04 1.46 1.07 2dl8A4 LYS 29 HG3 0.07 0.03 -0.06 -0.04 1.46 1.46 2dl8A4 LYS 29 HD2 0.05 -0.00 0.01 -0.04 1.69 1.71 2dl8A4 LYS 29 HD3 0.04 0.02 0.01 -0.04 1.68 1.71 2dl8A4 LYS 29 HE2 0.03 -0.00 -0.06 -0.04 2.99 2.92 2dl8A4 LYS 29 HE3 0.01 -0.00 -0.05 -0.04 2.99 2.91 2dl8A4 LYS 30 H 0.15 0.05 0.11 -0.55 8.42 8.17 2dl8A4 LYS 30 HA 0.10 0.05 -0.02 -0.75 4.32 3.70 2dl8A4 LYS 30 HB2 0.12 -0.32 0.06 -0.04 1.87 1.70 2dl8A4 LYS 30 HB3 0.07 -0.01 0.11 -0.04 1.79 1.92 2dl8A4 LYS 30 HG2 -0.01 -0.03 -0.25 -0.04 1.46 1.12 2dl8A4 LYS 30 HG3 -0.08 0.23 -0.24 -0.04 1.46 1.33 2dl8A4 LYS 30 HD2 0.04 0.07 0.18 -0.04 1.69 1.94 2dl8A4 LYS 30 HD3 0.05 -0.10 0.03 -0.04 1.68 1.62 2dl8A4 LYS 30 HE2 -0.03 -0.07 -0.01 -0.04 2.99 2.84 2dl8A4 LYS 30 HE3 -0.13 0.11 0.07 -0.04 2.99 3.00 2dl8A4 GLY 31 H -0.02 0.47 0.22 -0.55 8.43 8.55 2dl8A4 GLY 31 HA2 -0.04 -0.00 0.37 -0.51 4.01 3.82 2dl8A4 GLY 31 HA3 -0.00 0.15 0.77 -0.51 4.01 4.42 2dl8A4 ALA 32 H 0.06 0.63 -0.33 -0.55 8.40 8.21 2dl8A4 ALA 32 HA 0.03 -0.03 0.40 -0.75 4.34 3.99 2dl8A4 ALA 32 HB3 0.14 -0.00 0.13 -0.04 1.41 1.64 2dl8A4 SER 33 H -0.02 0.06 0.25 -0.55 8.46 8.21 2dl8A4 SER 33 HA -0.08 0.14 0.62 -0.75 4.49 4.41 2dl8A4 SER 33 HB2 -0.05 0.03 0.17 -0.04 3.95 4.06 2dl8A4 SER 33 HB3 -0.04 -0.07 0.20 -0.04 3.93 3.98 2dl8A4 LEU 34 H -0.14 0.59 0.38 -0.55 8.37 8.65 2dl8A4 LEU 34 HA -0.07 0.15 1.01 -0.75 4.35 4.69 2dl8A4 LEU 34 HB2 -0.28 -0.05 -0.07 -0.04 1.64 1.19 2dl8A4 LEU 34 HB3 -0.19 0.02 -0.05 -0.04 1.64 1.38 2dl8A4 LEU 34 HG -0.19 0.17 -0.42 -0.04 1.64 1.16 2dl8A4 LEU 34 HD13 -0.86 -0.04 -0.19 -0.04 0.93 -0.21 2dl8A4 LEU 34 HD23 0.01 -0.01 -0.12 -0.04 0.89 0.72 2dl8A4 LEU 35 H -0.12 0.35 0.27 -0.55 8.37 8.32 2dl8A4 LEU 35 HA -0.18 0.19 0.88 -0.75 4.35 4.49 2dl8A4 LEU 35 HB2 -0.11 0.01 0.06 -0.04 1.64 1.55 2dl8A4 LEU 35 HB3 -0.34 -0.10 0.05 -0.04 1.64 1.21 2dl8A4 LEU 35 HG -0.18 0.02 -0.07 -0.04 1.64 1.36 2dl8A4 LEU 35 HD13 -0.05 0.02 -0.10 -0.04 0.93 0.76 2dl8A4 LEU 35 HD23 0.10 -0.00 -0.06 -0.04 0.89 0.88 2dl8A4 LEU 36 H -0.22 0.38 0.21 -0.55 8.37 8.19 2dl8A4 LEU 36 HA -0.17 0.09 0.91 -0.75 4.35 4.43 2dl8A4 LEU 36 HB2 -0.18 0.01 0.17 -0.04 1.64 1.60 2dl8A4 LEU 36 HB3 0.03 -0.05 -0.08 -0.04 1.64 1.50 2dl8A4 LEU 36 HG -0.38 0.16 -0.14 -0.04 1.64 1.24 2dl8A4 LEU 36 HD13 -1.41 -0.02 -0.17 -0.04 0.93 -0.70 2dl8A4 LEU 36 HD23 -0.24 0.01 -0.38 -0.04 0.89 0.24 2dl8A4 TYR 37 H 0.09 0.40 0.26 -0.55 8.29 8.49 2dl8A4 TYR 37 HA 0.10 0.14 0.96 -0.75 4.56 5.00 2dl8A4 TYR 37 HB2 0.10 0.25 0.25 -0.04 3.06 3.62 2dl8A4 TYR 37 HB3 0.07 -0.01 0.03 -0.04 2.98 3.03 2dl8A4 TYR 37 HD2 0.06 0.07 -0.09 -0.04 7.15 7.15 2dl8A4 TYR 37 HE2 0.04 0.01 -0.19 -0.04 6.85 6.67 2dl8A4 GLN 38 H 0.31 0.41 0.37 -0.55 8.47 9.03 2dl8A4 GLN 38 HA 0.16 0.15 0.63 -0.75 4.36 4.54 2dl8A4 GLN 38 HB2 0.12 0.05 -0.28 -0.04 2.15 2.00 2dl8A4 GLN 38 HB3 0.08 -0.03 -0.09 -0.04 2.02 1.94 2dl8A4 GLN 38 HG2 -0.01 -0.13 0.10 -0.04 2.40 2.31 2dl8A4 GLN 38 HG3 0.05 0.07 0.06 -0.04 2.39 2.52 2dl8A4 GLN 38 HE21 -0.05 0.09 -0.07 -0.04 6.97 6.89 2dl8A4 GLN 38 HE22 -0.02 -0.01 -0.06 -0.04 7.69 7.56 2dl8A4 ARG 39 H -0.18 0.22 0.10 -0.55 8.46 8.05 2dl8A4 ARG 39 HA -0.90 -0.00 0.80 -0.75 4.34 3.49 2dl8A4 ARG 39 HB2 -1.35 -0.01 0.10 -0.04 1.90 0.60 2dl8A4 ARG 39 HB3 -0.46 0.00 0.17 -0.04 1.80 1.48 2dl8A4 ARG 39 HG2 -0.51 -0.07 -0.07 -0.04 1.67 0.98 2dl8A4 ARG 39 HG3 -0.59 0.00 -0.12 -0.04 1.67 0.91 2dl8A4 ARG 39 HD2 -2.43 0.11 0.18 -0.04 3.22 1.04 2dl8A4 ARG 39 HD3 -1.98 -0.10 0.03 -0.04 3.22 1.13 2dl8A4 ALA 40 H -0.12 0.05 0.12 -0.55 8.40 7.90 2dl8A4 ALA 40 HA -0.04 0.09 0.31 -0.75 4.34 3.95 2dl8A4 ALA 40 HB3 0.06 -0.01 -0.16 -0.04 1.41 1.25 2dl8A4 SER 41 H -0.12 0.37 -0.14 -0.55 8.46 8.02 2dl8A4 SER 41 HA -0.05 0.23 0.49 -0.75 4.49 4.40 2dl8A4 SER 41 HB2 0.14 0.14 -0.32 -0.04 3.95 3.86 2dl8A4 SER 41 HB3 0.26 -0.16 -0.10 -0.04 3.93 3.90 2dl8A4 ASP 42 H -0.03 0.19 0.14 -0.55 8.40 8.15 2dl8A4 ASP 42 HA -0.17 0.17 0.51 -0.75 4.63 4.39 2dl8A4 ASP 42 HB2 -0.05 -0.03 0.13 -0.04 2.71 2.72 2dl8A4 ASP 42 HB3 -0.08 0.04 0.06 -0.04 2.70 2.68 2dl8A4 ASP 43 H -0.04 0.00 -0.28 -0.55 8.40 7.54 2dl8A4 ASP 43 HA -0.15 0.23 0.86 -0.75 4.63 4.81 2dl8A4 ASP 43 HB2 -0.18 -0.02 0.02 -0.04 2.71 2.48 2dl8A4 ASP 43 HB3 -0.53 -0.02 0.19 -0.04 2.70 2.29 2dl8A4 TRP 44 H -0.01 0.39 -0.28 -0.55 7.97 7.52 2dl8A4 TRP 44 HA 0.16 0.22 0.62 -0.75 4.62 4.86 2dl8A4 TRP 44 HB2 -0.02 -0.09 -0.15 -0.04 3.23 2.93 2dl8A4 TRP 44 HB3 0.04 0.03 0.05 -0.04 3.23 3.31 2dl8A4 TRP 44 HD1 0.00 -0.08 -0.22 -0.04 7.22 6.89 2dl8A4 TRP 44 HE1 0.03 0.00 -0.07 -0.04 10.20 10.12 2dl8A4 TRP 44 HE3 0.08 -0.08 -0.31 -0.04 7.59 7.24 2dl8A4 TRP 44 HZ2 0.05 0.00 -0.02 -0.04 7.44 7.43 2dl8A4 TRP 44 HZ3 -0.05 0.01 -0.13 -0.04 7.13 6.92 2dl8A4 TRP 44 HH2 0.05 -0.02 -0.01 -0.04 7.19 7.18 2dl8A4 TRP 45 H 0.60 0.10 0.35 -0.55 7.97 8.46 2dl8A4 TRP 45 HA 0.14 -0.03 1.02 -0.75 4.62 4.99 2dl8A4 TRP 45 HB2 0.11 0.09 -0.03 -0.04 3.23 3.37 2dl8A4 TRP 45 HB3 0.06 -0.02 -0.01 -0.04 3.23 3.22 2dl8A4 TRP 45 HD1 0.14 -0.06 -0.50 -0.04 7.22 6.76 2dl8A4 TRP 45 HE1 0.59 0.02 -0.09 -0.04 10.20 10.67 2dl8A4 TRP 45 HE3 0.04 -0.05 -0.21 -0.04 7.59 7.33 2dl8A4 TRP 45 HZ2 0.13 0.03 -0.04 -0.04 7.44 7.51 2dl8A4 TRP 45 HZ3 0.03 0.02 -0.23 -0.04 7.13 6.91 2dl8A4 TRP 45 HH2 0.04 0.03 -0.08 -0.04 7.19 7.14 2dl8A4 GLU 46 H 0.38 0.61 0.39 -0.55 8.60 9.43 2dl8A4 GLU 46 HA 0.19 0.40 1.19 -0.75 4.29 5.31 2dl8A4 GLU 46 HB2 0.17 -0.00 0.29 -0.04 2.09 2.51 2dl8A4 GLU 46 HB3 0.16 0.06 0.12 -0.04 1.99 2.29 2dl8A4 GLU 46 HG2 0.09 0.09 -0.14 -0.04 2.34 2.34 2dl8A4 GLU 46 HG3 0.06 -0.12 -0.16 -0.04 2.34 2.08 2dl8A4 GLY 47 H 0.15 0.32 0.08 -0.55 8.43 8.44 2dl8A4 GLY 47 HA2 -0.21 0.07 0.84 -0.51 4.01 4.20 2dl8A4 GLY 47 HA3 -0.14 0.34 0.51 -0.51 4.01 4.21 2dl8A4 ARG 48 H -0.21 0.38 0.23 -0.55 8.46 8.31 2dl8A4 ARG 48 HA 0.13 0.39 0.93 -0.75 4.34 5.03 2dl8A4 ARG 48 HB2 0.31 0.06 -0.20 -0.04 1.90 2.03 2dl8A4 ARG 48 HB3 0.11 -0.03 -0.01 -0.04 1.80 1.83 2dl8A4 ARG 48 HG2 0.08 -0.14 -0.24 -0.04 1.67 1.34 2dl8A4 ARG 48 HG3 0.12 0.04 -0.29 -0.04 1.67 1.49 2dl8A4 ARG 48 HD2 0.08 0.03 -0.10 -0.04 3.22 3.19 2dl8A4 ARG 48 HD3 0.17 0.07 -0.11 -0.04 3.22 3.31 2dl8A4 HIS 49 H 0.15 0.68 0.25 -0.55 8.41 8.95 2dl8A4 HIS 49 HA 0.02 0.12 0.94 -0.75 4.63 4.95 2dl8A4 HIS 49 HB2 0.08 0.01 -0.13 -0.04 3.26 3.18 2dl8A4 HIS 49 HB3 0.10 0.06 0.07 -0.04 3.20 3.39 2dl8A4 HIS 49 HD2 0.09 -0.03 -0.07 -0.04 6.97 6.91 2dl8A4 HIS 49 HE1 0.14 -0.14 0.09 -0.04 7.75 7.79 2dl8A4 ASN 50 H -0.24 0.21 0.13 -0.55 8.53 8.10 2dl8A4 ASN 50 HA -0.14 0.04 0.34 -0.75 4.76 4.24 2dl8A4 ASN 50 HB2 -0.55 -0.02 -0.02 -0.04 2.88 2.24 2dl8A4 ASN 50 HB3 -0.18 0.17 0.04 -0.04 2.79 2.78 2dl8A4 ASN 50 HD21 -0.01 0.06 0.17 -0.04 7.03 7.21 2dl8A4 ASN 50 HD22 -0.02 -0.02 0.07 -0.04 7.74 7.73 2dl8A4 GLY 51 H -0.01 -0.03 -0.35 -0.55 8.43 7.50 2dl8A4 GLY 51 HA2 0.04 -0.03 0.20 -0.51 4.01 3.71 2dl8A4 GLY 51 HA3 0.02 0.14 0.52 -0.51 4.01 4.17 2dl8A4 ILE 52 H 0.08 -0.11 -0.25 -0.55 8.25 7.42 2dl8A4 ILE 52 HA 0.07 0.15 0.87 -0.75 4.18 4.52 2dl8A4 ILE 52 HB 0.18 0.05 0.15 -0.04 1.89 2.23 2dl8A4 ILE 52 HG12 0.07 0.02 -0.06 -0.04 1.49 1.47 2dl8A4 ILE 52 HG13 0.07 0.05 -0.67 -0.04 1.21 0.62 2dl8A4 ILE 52 HG23 0.09 -0.01 -0.08 -0.04 0.93 0.89 2dl8A4 ILE 52 HD13 0.13 -0.02 -0.01 -0.04 0.88 0.94 2dl8A4 ASP 53 H 0.08 0.18 0.13 -0.55 8.40 8.24 2dl8A4 ASP 53 HA 0.14 0.23 0.92 -0.75 4.63 5.16 2dl8A4 ASP 53 HB2 0.12 0.06 0.07 -0.04 2.71 2.92 2dl8A4 ASP 53 HB3 0.10 -0.06 0.07 -0.04 2.70 2.76 2dl8A4 GLY 54 H 0.12 0.38 0.26 -0.55 8.43 8.65 2dl8A4 GLY 54 HA2 0.04 0.02 0.50 -0.51 4.01 4.06 2dl8A4 GLY 54 HA3 0.06 0.22 0.41 -0.51 4.01 4.20 2dl8A4 LEU 55 H 0.03 0.56 0.24 -0.55 8.37 8.65 2dl8A4 LEU 55 HA 0.14 0.47 1.15 -0.75 4.35 5.36 2dl8A4 LEU 55 HB2 -0.23 -0.06 -0.07 -0.04 1.64 1.24 2dl8A4 LEU 55 HB3 -0.09 -0.09 0.03 -0.04 1.64 1.45 2dl8A4 LEU 55 HG -0.12 0.03 -0.20 -0.04 1.64 1.30 2dl8A4 LEU 55 HD13 -0.59 -0.02 -0.09 -0.04 0.93 0.19 2dl8A4 LEU 55 HD23 0.00 0.04 -0.00 -0.04 0.89 0.89 2dl8A4 ILE 56 H 0.43 0.23 0.32 -0.55 8.25 8.68 2dl8A4 ILE 56 HA 0.36 0.22 0.87 -0.75 4.18 4.88 2dl8A4 ILE 56 HB 0.23 -0.11 -0.10 -0.04 1.89 1.88 2dl8A4 ILE 56 HG12 0.14 0.06 -0.19 -0.04 1.49 1.46 2dl8A4 ILE 56 HG13 0.18 -0.04 -0.86 -0.04 1.21 0.46 2dl8A4 ILE 56 HG23 -0.08 0.04 -0.24 -0.04 0.93 0.61 2dl8A4 ILE 56 HD13 0.00 -0.02 -0.26 -0.04 0.88 0.56 2dl8A4 PRO 57 HA -0.36 0.21 0.46 -0.51 4.44 4.23 2dl8A4 PRO 57 HB2 -0.08 -0.18 0.01 -0.04 2.28 1.99 2dl8A4 PRO 57 HB3 -0.62 0.11 0.11 -0.04 2.02 1.58 2dl8A4 PRO 57 HG2 0.03 0.00 0.04 -0.04 2.03 2.07 2dl8A4 PRO 57 HG3 -1.48 0.09 0.05 -0.04 2.03 0.65 2dl8A4 PRO 57 HD2 0.35 0.16 0.17 -0.04 3.68 4.32 2dl8A4 PRO 57 HD3 0.12 0.15 0.13 -0.04 3.65 4.01 2dl8A4 HIS 58 H 0.02 0.26 0.00 -0.55 8.41 8.16 2dl8A4 HIS 58 HA 0.07 0.17 0.49 -0.75 4.63 4.61 2dl8A4 HIS 58 HB2 0.45 0.02 -0.09 -0.04 3.26 3.60 2dl8A4 HIS 58 HB3 0.08 0.02 0.03 -0.04 3.20 3.29 2dl8A4 HIS 58 HD2 0.06 -0.01 -0.02 -0.04 6.97 6.95 2dl8A4 HIS 58 HE1 0.22 -0.02 0.04 -0.04 7.75 7.95 2dl8A4 GLN 59 H 0.09 -0.03 -0.28 -0.55 8.47 7.71 2dl8A4 GLN 59 HA 0.04 0.25 0.75 -0.75 4.36 4.65 2dl8A4 GLN 59 HB2 0.20 -0.04 0.03 -0.04 2.15 2.30 2dl8A4 GLN 59 HB3 -0.09 0.05 0.06 -0.04 2.02 2.00 2dl8A4 GLN 59 HG2 0.02 0.06 0.01 -0.04 2.40 2.45 2dl8A4 GLN 59 HG3 0.05 -0.06 -0.10 -0.04 2.39 2.24 2dl8A4 GLN 59 HE21 -0.09 -0.02 0.03 -0.04 6.97 6.85 2dl8A4 GLN 59 HE22 -0.11 0.01 0.03 -0.04 7.69 7.58 2dl8A4 TYR 60 H 0.27 0.07 -0.34 -0.55 8.29 7.75 2dl8A4 TYR 60 HA 0.37 0.21 0.85 -0.75 4.56 5.24 2dl8A4 TYR 60 HB2 0.19 0.01 0.05 -0.04 3.06 3.27 2dl8A4 TYR 60 HB3 0.43 0.14 0.20 -0.04 2.98 3.71 2dl8A4 TYR 60 HD2 0.18 -0.05 -0.16 -0.04 7.15 7.08 2dl8A4 TYR 60 HE2 0.07 0.01 -0.07 -0.04 6.85 6.82 2dl8A4 ILE 61 H -0.06 0.30 -0.42 -0.55 8.25 7.52 2dl8A4 ILE 61 HA -0.21 0.13 0.68 -0.75 4.18 4.03 2dl8A4 ILE 61 HB -0.36 -0.04 -0.21 -0.04 1.89 1.24 2dl8A4 ILE 61 HG12 -0.24 0.05 -0.28 -0.04 1.49 0.98 2dl8A4 ILE 61 HG13 -0.21 -0.14 0.02 -0.04 1.21 0.85 2dl8A4 ILE 61 HG23 -0.34 -0.00 -0.33 -0.04 0.93 0.22 2dl8A4 ILE 61 HD13 -0.63 -0.02 -0.39 -0.04 0.88 -0.20 2dl8A4 VAL 62 H -0.26 0.56 0.20 -0.55 8.24 8.19 2dl8A4 VAL 62 HA -0.26 0.20 0.95 -0.75 4.13 4.27 2dl8A4 VAL 62 HB -0.18 -0.07 0.19 -0.04 2.12 2.02 2dl8A4 VAL 62 HG13 -0.12 0.01 -0.20 -0.04 0.97 0.62 2dl8A4 VAL 62 HG23 -0.18 0.04 -0.16 -0.04 0.95 0.61 2dl8A4 VAL 63 H -0.30 0.23 0.04 -0.55 8.24 7.66 2dl8A4 VAL 63 HA -0.37 0.04 0.39 -0.75 4.13 3.43 2dl8A4 VAL 63 HB -0.04 0.01 0.12 -0.04 2.12 2.18 2dl8A4 VAL 63 HG13 -0.14 0.00 -0.22 -0.04 0.97 0.57 2dl8A4 VAL 63 HG23 -0.68 0.00 -0.09 -0.04 0.95 0.14 2dl8A4 GLN 64 H -0.18 0.26 0.11 -0.55 8.47 8.11 2dl8A4 GLN 64 HA -0.07 0.02 0.55 -0.75 4.36 4.10 2dl8A4 GLN 64 HB2 -0.09 0.18 0.36 -0.04 2.15 2.55 2dl8A4 GLN 64 HB3 -0.06 -0.04 0.05 -0.04 2.02 1.92 2dl8A4 GLN 64 HG2 -0.13 -0.02 0.16 -0.04 2.40 2.37 2dl8A4 GLN 64 HG3 -0.10 0.10 0.17 -0.04 2.39 2.52 2dl8A4 GLN 64 HE21 -0.11 -0.01 -0.15 -0.04 6.97 6.66 2dl8A4 GLN 64 HE22 -0.07 -0.04 -0.07 -0.04 7.69 7.47 2dl8A4 ASP 65 H -0.03 0.20 0.17 -0.55 8.40 8.19 2dl8A4 ASP 65 HA 0.01 -0.01 0.35 -0.75 4.63 4.23 2dl8A4 ASP 65 HB2 0.02 0.03 0.13 -0.04 2.71 2.84 2dl8A4 ASP 65 HB3 0.00 0.00 0.15 -0.04 2.70 2.82 2dl8A4 THR 66 H 0.01 0.13 0.27 -0.55 8.28 8.14 2dl8A4 THR 66 HA 0.00 0.04 0.35 -0.75 4.39 4.04 2dl8A4 THR 66 HB 0.02 -0.03 0.07 -0.04 4.32 4.34 2dl8A4 THR 66 HG23 0.01 -0.03 -0.29 -0.04 1.22 0.87 2dl8A4 SER 67 H -0.03 0.30 -0.51 -0.55 8.46 7.68 2dl8A4 SER 67 HA -0.02 0.12 0.78 -0.75 4.49 4.62 2dl8A4 SER 67 HB2 -0.02 0.25 -0.24 -0.04 3.95 3.90 2dl8A4 SER 67 HB3 -0.03 -0.11 -0.14 -0.04 3.93 3.60 2dl8A4 GLY 68 H -0.02 0.26 0.16 -0.55 8.43 8.29 2dl8A4 GLY 68 HA2 -0.04 0.09 0.46 -0.51 4.01 4.01 2dl8A4 GLY 68 HA3 -0.04 0.05 0.34 -0.51 4.01 3.86 2dl8A4 PRO 69 HA -0.02 0.05 0.44 -0.51 4.44 4.40 2dl8A4 PRO 69 HB2 -0.02 0.04 -0.11 -0.04 2.28 2.15 2dl8A4 PRO 69 HB3 -0.03 0.03 0.07 -0.04 2.02 2.06 2dl8A4 PRO 69 HG2 -0.03 0.01 0.03 -0.04 2.03 2.00 2dl8A4 PRO 69 HG3 -0.04 0.06 0.04 -0.04 2.03 2.05 2dl8A4 PRO 69 HD2 -0.04 0.11 0.22 -0.04 3.68 3.93 2dl8A4 PRO 69 HD3 -0.04 0.15 0.16 -0.04 3.65 3.87 2dl8A4 SER 70 H -0.01 0.11 0.11 -0.55 8.46 8.12 2dl8A4 SER 70 HA -0.01 0.12 0.49 -0.75 4.49 4.34 2dl8A4 SER 70 HB2 -0.01 -0.04 0.19 -0.04 3.95 4.05 2dl8A4 SER 70 HB3 -0.01 0.04 0.02 -0.04 3.93 3.95 2dl8A4 SER 71 H -0.01 0.33 0.21 -0.55 8.46 8.44 2dl8A4 SER 71 HA -0.01 -0.01 0.40 -0.75 4.49 4.11 2dl8A4 SER 71 HB2 -0.01 0.02 0.06 -0.04 3.95 3.98 2dl8A4 SER 71 HB3 -0.01 -0.00 0.15 -0.04 3.93 4.03 2dl8A4 GLY 72 H -0.01 0.14 0.13 -0.55 8.43 8.14 2dl8A4 GLY 72 HA2 -0.00 0.16 0.42 -0.51 4.01 4.07 2dl8A4 GLY 72 HA3 -0.00 0.08 0.12 -0.51 4.01 3.70